#------------------------------------------------------------------------------ #$Date: 2024-10-15 01:08:50 +0300 (Tue, 15 Oct 2024) $ #$Revision: 295481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572872.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_1572872 loop_ _publ_author_name 'Drechsler, Christoph' 'Baksi, Ananya' 'Platzek, Andr\'e' 'Acar, Mert' 'Holstein, Julian J.' 'Stein, Christopher Johannes' 'Clever, Guido H.' _publ_section_title ; London Dispersion driven Compaction of Coordination Cages in the Gas-phase -- A combined Ion Mobility and Theoretical Study ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04786A _journal_year 2024 _chemical_formula_sum 'C168 H92 B3.5 F14 N12 Pd2' _chemical_formula_weight 2795.17 _chemical_properties_physical Air-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method ; FinalCif by Daniel Kratzert, Freiburg 2019, https://github.com/dkratzert/FinalCif ; _audit_update_record ; 2023-03-31 deposited with the CCDC. 2024-10-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.151(12) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 25.58(3) _cell_length_b 37.13(3) _cell_length_c 38.88(4) _cell_measurement_reflns_used 144173 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 21.650 _cell_measurement_theta_min 0.961 _cell_volume 35644(6) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'costum designed P11 GUI' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type ; Eiger 2X 16M, High Precision 1-Axis Goniostat with Sta\"ubli sample changing robot ; _diffrn_measurement_method '360\deg \p scan' _diffrn_radiation_monochromator 'double crystal monochromator (Si-111 and Si-113 reflections)' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.88561 _diffrn_reflns_av_R_equivalents 0.0739 _diffrn_reflns_av_unetI/netI 0.0412 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 144173 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 21.650 _diffrn_reflns_theta_max 21.650 _diffrn_reflns_theta_min 0.961 _diffrn_source 'P11@PETRA III, DESY, Hamburg, Germany' _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.042 _exptl_crystal_description plate _exptl_crystal_F_000 11356 _exptl_crystal_recrystallization_method 'Slow vapour diffusion of 3ml Di-isopropylether into solution 150 yl of 0.2 mM solution of compound in Nitromethan for two weeks.' _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.456 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.116 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.678 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 3592 _refine_ls_number_reflns 21294 _refine_ls_number_restraints 8052 _refine_ls_restrained_S_all 1.475 _refine_ls_R_factor_all 0.1964 _refine_ls_R_factor_gt 0.1520 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4177 _refine_ls_wR_factor_ref 0.4491 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11487 _reflns_number_total 21294 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04786a2.cif _cod_data_source_block cd248d_sq _cod_original_cell_volume 35649(58) _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C168 H92 B3.50 F14 N12 Pd2' _cod_database_code 1572872 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.982 _shelx_estimated_absorpt_t_max 0.998 _shelx_res_file ; cd248d_sq.res created by SHELXL-2014/7 TITL sol_a.res in P2(1)/c REM Old TITL sol in P2/c REM SHELXT solution in P2(1)/c: R1 0.640, Rweak 0.114, Alpha 0.168 REM 0.918 for 509 systematic absences, Orientation as input REM Formula found by SHELXT: C321 N135 O36 Pd4 CELL 0.88561 25.582 37.130 38.882 90.000 105.151 90.000 ZERR 8.000 0.025 0.034 0.035 0.000 0.012 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N Pd F B DISP $C 0.00604 0.00279 18.56487!SOURCE KISSEL DISP $H -0.00002 0.00000 0.66446!SOURCE KISSEL DISP $N 0.01115 0.00559 33.77880!SOURCE KISSEL DISP $PD -0.55427 1.51847 7807.31599!SOURCE KISSEL DISP $F 0.02825 0.01713 93.78009!SOURCE KISSEL DISP $B 0.00284 0.00120 9.69512!SOURCE KISSEL UNIT 1344 736 96 16 112 28 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! RIGU SIMU 0.02 0.04 TEMP -173 REM CRYSTAL: COLOURLESS PLATE SIZE 0.04 0.04 0.005 RTAB DIS1 PD1_1 Pd2_1 RTAB DIS1 PD3_6 Pd4_6 REM CGLS 20 L.S. 10 0 779 ACTA CONF BOND $H REM GRADE RESTRAINT DICTIONARIES REM Produced by Grade Web Server http://grade.globalphasing.org REM --------- service provided by Global Phasing Ltd. --------- REM REM GEN: Generated by GRADE 1.2.20 (Dec 01 2020) REM GEN: from mol2 file REM GEN: using MOGUL 2020.3.0(298154), CSD as542be, with quantum mechanics RM1 REM Compound InChI BRMZOEMCURTCQR-UHFFFAOYSA-N REM Compound full name CPP__carbazol_pyrenyl_pyridine REM REM Number of restraints found: REM Bond lengths REM lengths/sigmas set by mogul 53 REM bonds to hydrogen set to neutron values 23 REM bonds lengths set by partial QM 0 REM Bond Angles REM angles/sigmas set by mogul 77 REM non-H angles set by partial QM 0 REM H bond angles set by partial QM 46 REM Trigonal planes (atoms bonded to 3 others that are held flat) REM trigonal atoms from 3 mogul bond angles 16 REM atoms NOT trigonal from 3 mogul angles 0 REM trigonal atoms from partial QM 23 REM atoms not trigonal from partial QM 0 REM Torsions and 1-4 planes REM bonds where mogul states cis/trans 0 REM bonds mogul indicates flat 0 REM bonds mogul indicates 3-fold staggered 0 REM bonds mogul indicates not flat 0 REM in flat 5/6 membered rings after PQM 53 REM other flat bonds after partial QM 6 REM sp3-sp3 set 3-fold staggered by QM 0 REM All other torsions (unrestrained) 1 REM Total charge set to 0 REM Bonds defined by QM have a sigma set to 0.030 Angs REM Angles defined by QM have a sigma set to 3.0 degrees REM grade-cif2shelx output REM Version: 0.0.5 REM grade-cif2shelx extracts restraints from a grade CIF file REM and translates them into SHELX syntax. REM authors Oliver Smart and Julian Holstein. REM bonds: DFIX_CPP 1.399 0.011 C2 N1 DFIX_CPP 1.399 0.011 C13 N1 DFIX_CPP 1.422 0.015 C14 N1 DFIX_CPP 1.390 0.009 C2 C3 DFIX_CPP 1.408 0.009 C2 C7 DFIX_CPP 1.384 0.009 C3 C4 DFIX_CPP 1.393 0.011 C4 C5 DFIX_CPP 1.394 0.008 C5 C6 DFIX_CPP 1.435 0.010 C30 C5 DFIX_CPP 1.394 0.009 C6 C7 DFIX_CPP 1.458 0.017 C7 C8 DFIX_CPP 1.394 0.009 C8 C9 DFIX_CPP 1.408 0.009 C13 C8 DFIX_CPP 1.394 0.008 C10 C9 DFIX_CPP 1.393 0.011 C10 C11 DFIX_CPP 1.435 0.010 C10 C38 DFIX_CPP 1.384 0.009 C11 C12 DFIX_CPP 1.390 0.009 C12 C13 DFIX_CPP 1.385 0.017 C14 C15 DFIX_CPP 1.385 0.017 C14 C27 DFIX_CPP 1.416 0.012 C15 C16 DFIX_CPP 1.417 0.012 C16 C17 DFIX_CPP 1.418 0.012 C16 C29 DFIX_CPP 1.351 0.016 C17 C18 DFIX_CPP 1.417 0.012 C18 C19 DFIX_CPP 1.417 0.012 C19 C20 DFIX_CPP 1.418 0.012 C19 C28 DFIX_CPP 1.364 0.012 C20 C21 DFIX_CPP 1.364 0.012 C21 C22 DFIX_CPP 1.417 0.012 C22 C23 DFIX_CPP 1.417 0.012 C23 C24 DFIX_CPP 1.418 0.012 C23 C28 DFIX_CPP 1.351 0.016 C24 C25 DFIX_CPP 1.417 0.012 C25 C26 DFIX_CPP 1.416 0.012 C26 C27 DFIX_CPP 1.418 0.012 C26 C29 DFIX_CPP 1.428 0.018 C28 C29 DFIX_CPP 1.197 0.012 C30 C31 DFIX_CPP 1.435 0.010 C31 C32 DFIX_CPP 1.393 0.011 C32 C33 DFIX_CPP 1.396 0.010 C32 C37 DFIX_CPP 1.385 0.009 C33 C34 DFIX_CPP 1.379 0.016 C34 C35 DFIX_CPP 1.334 0.012 C35 N36 DFIX_CPP 1.336 0.010 C37 N36 DFIX_CPP 1.197 0.012 C38 C39 DFIX_CPP 1.435 0.010 C39 C40 DFIX_CPP 1.393 0.011 C40 C41 DFIX_CPP 1.396 0.010 C40 C45 DFIX_CPP 1.385 0.009 C41 C42 DFIX_CPP 1.379 0.016 C42 C43 DFIX_CPP 1.334 0.012 C43 N44 DFIX_CPP 1.336 0.010 C45 N44 REM angles SHELX uses 1,3 distance restraints for angles, REM these are derived by trig from the grade angle and two bond lengths: REM C13 N1 C2 ang=108.3,0.5 b12=1.399,0.011 b23=1.399,0.011 DANG_CPP 2.268 0.014 C13 C2 REM C14 N1 C2 ang=125.6,1.0 b12=1.422,0.015 b23=1.399,0.011 DANG_CPP 2.509 0.020 C14 C2 REM C13 N1 C14 ang=125.6,1.0 b12=1.399,0.011 b23=1.422,0.015 DANG_CPP 2.509 0.020 C13 C14 REM C3 C2 N1 ang=129.4,0.8 b12=1.390,0.009 b23=1.399,0.011 DANG_CPP 2.521 0.015 C3 N1 REM C7 C2 N1 ang=108.7,0.5 b12=1.408,0.009 b23=1.399,0.011 DANG_CPP 2.281 0.014 C7 N1 REM C3 C2 C7 ang=121.7,0.7 b12=1.390,0.009 b23=1.408,0.009 DANG_CPP 2.444 0.014 C3 C7 REM C2 C3 C4 ang=119.1,1.7 b12=1.390,0.009 b23=1.384,0.009 DANG_CPP 2.391 0.024 C2 C4 REM C3 C4 C5 ang=120.2,0.8 b12=1.384,0.009 b23=1.393,0.011 DANG_CPP 2.407 0.016 C3 C5 REM C4 C5 C6 ang=120.0,1.0 b12=1.393,0.011 b23=1.394,0.008 DANG_CPP 2.414 0.017 C4 C6 REM C30 C5 C4 ang=120.6,1.2 b12=1.435,0.010 b23=1.393,0.011 DANG_CPP 2.457 0.020 C30 C4 REM C30 C5 C6 ang=120.1,1.3 b12=1.435,0.010 b23=1.394,0.008 DANG_CPP 2.451 0.019 C30 C6 REM C5 C6 C7 ang=119.2,1.0 b12=1.394,0.008 b23=1.394,0.009 DANG_CPP 2.405 0.016 C5 C7 REM C2 C7 C6 ang=119.8,0.7 b12=1.408,0.009 b23=1.394,0.009 DANG_CPP 2.424 0.014 C2 C6 REM C2 C7 C8 ang=107.0,0.6 b12=1.408,0.009 b23=1.458,0.017 DANG_CPP 2.304 0.018 C2 C8 REM C6 C7 C8 ang=132.4,2.8 b12=1.394,0.009 b23=1.458,0.017 DANG_CPP 2.610 0.033 C6 C8 REM C7 C8 C9 ang=132.4,2.8 b12=1.458,0.017 b23=1.394,0.009 DANG_CPP 2.610 0.033 C7 C9 REM C13 C8 C7 ang=107.0,0.6 b12=1.408,0.009 b23=1.458,0.017 DANG_CPP 2.304 0.018 C13 C7 REM C13 C8 C9 ang=119.8,0.7 b12=1.408,0.009 b23=1.394,0.009 DANG_CPP 2.424 0.014 C13 C9 REM C10 C9 C8 ang=119.2,1.0 b12=1.394,0.008 b23=1.394,0.009 DANG_CPP 2.405 0.016 C10 C8 REM C11 C10 C9 ang=120.0,1.0 b12=1.393,0.011 b23=1.394,0.008 DANG_CPP 2.414 0.017 C11 C9 REM C38 C10 C9 ang=120.1,1.3 b12=1.435,0.010 b23=1.394,0.008 DANG_CPP 2.451 0.019 C38 C9 REM C11 C10 C38 ang=120.6,1.2 b12=1.393,0.011 b23=1.435,0.010 DANG_CPP 2.457 0.020 C11 C38 REM C10 C11 C12 ang=120.2,0.8 b12=1.393,0.011 b23=1.384,0.009 DANG_CPP 2.407 0.016 C10 C12 REM C11 C12 C13 ang=119.1,1.7 b12=1.384,0.009 b23=1.390,0.009 DANG_CPP 2.391 0.024 C11 C13 REM C8 C13 N1 ang=108.7,0.5 b12=1.408,0.009 b23=1.399,0.011 DANG_CPP 2.281 0.014 C8 N1 REM C12 C13 N1 ang=129.4,0.8 b12=1.390,0.009 b23=1.399,0.011 DANG_CPP 2.521 0.015 C12 N1 REM C12 C13 C8 ang=121.7,0.7 b12=1.390,0.009 b23=1.408,0.009 DANG_CPP 2.444 0.014 C12 C8 REM C15 C14 N1 ang=120.9,1.5 b12=1.385,0.017 b23=1.422,0.015 DANG_CPP 2.442 0.027 C15 N1 REM C27 C14 N1 ang=120.9,1.5 b12=1.385,0.017 b23=1.422,0.015 DANG_CPP 2.442 0.027 C27 N1 REM C15 C14 C27 ang=118.8,1.5 b12=1.385,0.017 b23=1.385,0.017 DANG_CPP 2.384 0.028 C15 C27 REM C14 C15 C16 ang=121.0,0.9 b12=1.385,0.017 b23=1.416,0.012 DANG_CPP 2.438 0.021 C14 C16 REM C15 C16 C17 ang=122.0,1.2 b12=1.416,0.012 b23=1.417,0.012 DANG_CPP 2.478 0.021 C15 C17 REM C15 C16 C29 ang=119.0,1.2 b12=1.416,0.012 b23=1.418,0.012 DANG_CPP 2.442 0.021 C15 C29 REM C17 C16 C29 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C17 C29 REM C16 C17 C18 ang=121.2,0.7 b12=1.417,0.012 b23=1.351,0.016 DANG_CPP 2.412 0.019 C16 C18 REM C17 C18 C19 ang=121.2,0.7 b12=1.351,0.016 b23=1.417,0.012 DANG_CPP 2.412 0.019 C17 C19 REM C18 C19 C20 ang=122.2,1.9 b12=1.417,0.012 b23=1.417,0.012 DANG_CPP 2.481 0.027 C18 C20 REM C18 C19 C28 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C18 C28 REM C20 C19 C28 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C20 C28 REM C19 C20 C21 ang=120.8,0.8 b12=1.417,0.012 b23=1.364,0.012 DANG_CPP 2.418 0.018 C19 C21 REM C20 C21 C22 ang=120.7,0.7 b12=1.364,0.012 b23=1.364,0.012 DANG_CPP 2.371 0.017 C20 C22 REM C21 C22 C23 ang=120.8,0.8 b12=1.364,0.012 b23=1.417,0.012 DANG_CPP 2.418 0.018 C21 C23 REM C22 C23 C24 ang=122.2,1.9 b12=1.417,0.012 b23=1.417,0.012 DANG_CPP 2.481 0.027 C22 C24 REM C22 C23 C28 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C22 C28 REM C24 C23 C28 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C24 C28 REM C23 C24 C25 ang=121.2,0.7 b12=1.417,0.012 b23=1.351,0.016 DANG_CPP 2.412 0.019 C23 C25 REM C24 C25 C26 ang=121.2,0.7 b12=1.351,0.016 b23=1.417,0.012 DANG_CPP 2.412 0.019 C24 C26 REM C25 C26 C27 ang=122.0,1.2 b12=1.417,0.012 b23=1.416,0.012 DANG_CPP 2.478 0.021 C25 C27 REM C25 C26 C29 ang=118.7,1.3 b12=1.417,0.012 b23=1.418,0.012 DANG_CPP 2.439 0.022 C25 C29 REM C27 C26 C29 ang=119.0,1.2 b12=1.416,0.012 b23=1.418,0.012 DANG_CPP 2.442 0.021 C27 C29 REM C14 C27 C26 ang=121.0,0.9 b12=1.385,0.017 b23=1.416,0.012 DANG_CPP 2.438 0.021 C14 C26 REM C19 C28 C23 ang=119.7,0.6 b12=1.418,0.012 b23=1.418,0.012 DANG_CPP 2.452 0.016 C19 C23 REM C19 C28 C29 ang=119.5,1.1 b12=1.418,0.012 b23=1.428,0.018 DANG_CPP 2.458 0.023 C19 C29 REM C23 C28 C29 ang=119.5,1.1 b12=1.418,0.012 b23=1.428,0.018 DANG_CPP 2.458 0.023 C23 C29 REM C16 C29 C26 ang=119.7,0.6 b12=1.418,0.012 b23=1.418,0.012 DANG_CPP 2.452 0.016 C16 C26 REM C16 C29 C28 ang=119.5,1.1 b12=1.418,0.012 b23=1.428,0.018 DANG_CPP 2.458 0.023 C16 C28 REM C26 C29 C28 ang=119.5,1.1 b12=1.418,0.012 b23=1.428,0.018 DANG_CPP 2.458 0.023 C26 C28 REM C31 C30 C5 ang=176.9,2.6 b12=1.197,0.012 b23=1.435,0.010 DANG_CPP 2.631 0.016 C31 C5 REM C30 C31 C32 ang=176.9,2.6 b12=1.197,0.012 b23=1.435,0.010 DANG_CPP 2.631 0.016 C30 C32 REM C31 C32 C33 ang=120.6,1.2 b12=1.435,0.010 b23=1.393,0.011 DANG_CPP 2.457 0.020 C31 C33 REM C31 C32 C37 ang=121.1,1.4 b12=1.435,0.010 b23=1.396,0.010 DANG_CPP 2.465 0.021 C31 C37 REM C33 C32 C37 ang=117.8,0.7 b12=1.393,0.011 b23=1.396,0.010 DANG_CPP 2.388 0.015 C33 C37 REM C32 C33 C34 ang=120.0,0.9 b12=1.393,0.011 b23=1.385,0.009 DANG_CPP 2.406 0.016 C32 C34 REM C33 C34 C35 ang=118.9,0.9 b12=1.385,0.009 b23=1.379,0.016 DANG_CPP 2.380 0.019 C33 C35 REM C34 C35 N36 ang=123.2,0.9 b12=1.379,0.016 b23=1.334,0.012 DANG_CPP 2.387 0.020 C34 N36 REM C35 N36 C37 ang=116.9,1.1 b12=1.334,0.012 b23=1.336,0.010 DANG_CPP 2.275 0.019 C35 C37 REM C32 C37 N36 ang=123.4,0.9 b12=1.396,0.010 b23=1.336,0.010 DANG_CPP 2.406 0.016 C32 N36 REM C10 C38 C39 ang=176.9,2.6 b12=1.435,0.010 b23=1.197,0.012 DANG_CPP 2.631 0.016 C10 C39 REM C38 C39 C40 ang=176.9,2.6 b12=1.197,0.012 b23=1.435,0.010 DANG_CPP 2.631 0.016 C38 C40 REM C39 C40 C41 ang=120.6,1.2 b12=1.435,0.010 b23=1.393,0.011 DANG_CPP 2.457 0.020 C39 C41 REM C39 C40 C45 ang=121.1,1.4 b12=1.435,0.010 b23=1.396,0.010 DANG_CPP 2.465 0.021 C39 C45 REM C41 C40 C45 ang=117.8,0.7 b12=1.393,0.011 b23=1.396,0.010 DANG_CPP 2.388 0.015 C41 C45 REM C40 C41 C42 ang=120.0,0.9 b12=1.393,0.011 b23=1.385,0.009 DANG_CPP 2.406 0.016 C40 C42 REM C41 C42 C43 ang=118.9,0.9 b12=1.385,0.009 b23=1.379,0.016 DANG_CPP 2.380 0.019 C41 C43 REM C42 C43 N44 ang=123.2,0.9 b12=1.379,0.016 b23=1.334,0.012 DANG_CPP 2.387 0.020 C42 N44 REM C43 N44 C45 ang=116.9,1.1 b12=1.334,0.012 b23=1.336,0.010 DANG_CPP 2.275 0.019 C43 C45 REM C40 C45 N44 ang=123.4,0.9 b12=1.396,0.010 b23=1.336,0.010 DANG_CPP 2.406 0.016 C40 N44 REM planes: REM plane csd-C10 FLAT_CPP C10 C9 C11 C38 REM plane csd-C13 FLAT_CPP C13 N1 C8 C12 REM plane csd-C14 FLAT_CPP C14 N1 C15 C27 REM plane csd-C16 FLAT_CPP C16 C15 C17 C29 REM plane csd-C19 FLAT_CPP C19 C18 C20 C28 REM plane csd-C2 FLAT_CPP C2 N1 C3 C7 REM plane csd-C23 FLAT_CPP C23 C22 C24 C28 REM plane csd-C26 FLAT_CPP C26 C25 C27 C29 REM plane csd-C28 FLAT_CPP C28 C19 C23 C29 REM plane csd-C29 FLAT_CPP C29 C16 C26 C28 REM plane csd-C32 FLAT_CPP C32 C31 C33 C37 REM plane csd-C40 FLAT_CPP C40 C39 C41 C45 REM plane csd-C5 FLAT_CPP C5 C4 C6 C30 REM plane csd-C7 FLAT_CPP C7 C2 C6 C8 REM plane csd-C8 FLAT_CPP C8 C7 C9 C13 REM plane csd-N1 FLAT_CPP N1 C2 C13 C14 REM plane qmf-01 FLAT_CPP C4 C5 C30 C31 REM plane qmf-02 FLAT_CPP C9 C10 C38 C39 REM plane qmf-03 FLAT_CPP C5 C30 C31 C32 REM plane qmf-04 FLAT_CPP C30 C31 C32 C33 REM plane qmf-05 FLAT_CPP C10 C38 C39 C40 REM plane qmf-06 FLAT_CPP C38 C39 C40 C41 REM plane ring5A-1 FLAT_CPP N1 C2 C7 C8 REM plane ring5A-2 FLAT_CPP C2 C7 C8 C13 REM plane ring5A-3 FLAT_CPP C7 C8 C13 N1 REM plane ring5A-4 FLAT_CPP C8 C13 N1 C2 REM plane ring5A-5 FLAT_CPP C13 N1 C2 C7 REM plane ring6A-1 FLAT_CPP C2 C3 C4 C5 REM plane ring6A-2 FLAT_CPP C3 C4 C5 C6 REM plane ring6A-3 FLAT_CPP C4 C5 C6 C7 REM plane ring6A-4 FLAT_CPP C5 C6 C7 C2 REM plane ring6A-5 FLAT_CPP C6 C7 C2 C3 REM plane ring6A-6 FLAT_CPP C7 C2 C3 C4 REM plane ring6B-1 FLAT_CPP C8 C9 C10 C11 REM plane ring6B-2 FLAT_CPP C9 C10 C11 C12 REM plane ring6B-3 FLAT_CPP C10 C11 C12 C13 REM plane ring6B-4 FLAT_CPP C11 C12 C13 C8 REM plane ring6B-5 FLAT_CPP C12 C13 C8 C9 REM plane ring6B-6 FLAT_CPP C13 C8 C9 C10 REM plane ring6C-1 FLAT_CPP C14 C15 C16 C29 REM plane ring6C-2 FLAT_CPP C15 C16 C29 C26 REM plane ring6C-3 FLAT_CPP C16 C29 C26 C27 REM plane ring6C-4 FLAT_CPP C29 C26 C27 C14 REM plane ring6C-5 FLAT_CPP C26 C27 C14 C15 REM plane ring6C-6 FLAT_CPP C27 C14 C15 C16 REM plane ring6D-1 FLAT_CPP C16 C17 C18 C19 REM plane ring6D-2 FLAT_CPP C17 C18 C19 C28 REM plane ring6D-3 FLAT_CPP C18 C19 C28 C29 REM plane ring6D-4 FLAT_CPP C19 C28 C29 C16 REM plane ring6D-5 FLAT_CPP C28 C29 C16 C17 REM plane ring6D-6 FLAT_CPP C29 C16 C17 C18 REM plane ring6E-1 FLAT_CPP C19 C20 C21 C22 REM plane ring6E-2 FLAT_CPP C20 C21 C22 C23 REM plane ring6E-3 FLAT_CPP C21 C22 C23 C28 REM plane ring6E-4 FLAT_CPP C22 C23 C28 C19 REM plane ring6E-5 FLAT_CPP C23 C28 C19 C20 REM plane ring6E-6 FLAT_CPP C28 C19 C20 C21 REM plane ring6F-1 FLAT_CPP C23 C24 C25 C26 REM plane ring6F-2 FLAT_CPP C24 C25 C26 C29 REM plane ring6F-3 FLAT_CPP C25 C26 C29 C28 REM plane ring6F-4 FLAT_CPP C26 C29 C28 C23 REM plane ring6F-5 FLAT_CPP C29 C28 C23 C24 REM plane ring6F-6 FLAT_CPP C28 C23 C24 C25 REM plane ring6G-1 FLAT_CPP C32 C33 C34 C35 REM plane ring6G-2 FLAT_CPP C33 C34 C35 N36 REM plane ring6G-3 FLAT_CPP C34 C35 N36 C37 REM plane ring6G-4 FLAT_CPP C35 N36 C37 C32 REM plane ring6G-5 FLAT_CPP N36 C37 C32 C33 REM plane ring6G-6 FLAT_CPP C37 C32 C33 C34 REM plane ring6H-1 FLAT_CPP C40 C41 C42 C43 REM plane ring6H-2 FLAT_CPP C41 C42 C43 N44 REM plane ring6H-3 FLAT_CPP C42 C43 N44 C45 REM plane ring6H-4 FLAT_CPP C43 N44 C45 C40 REM plane ring6H-5 FLAT_CPP N44 C45 C40 C41 REM plane ring6H-6 FLAT_CPP C45 C40 C41 C42 REM Geometrical restraints for BF4- ions REM Traget values for 1.2 distances (DFIX) and 1.3 distances (DANG) REM Extracted from CSD using Mogul program DFIX_BF4 1.385 F5 B1 DFIX_BF4 1.385 F2 B1 DFIX_BF4 1.385 F3 B1 DFIX_BF4 1.385 F4 B1 DANG_BF4 2.275 F5 F2 DANG_BF4 2.275 F5 F3 DANG_BF4 2.275 F5 F4 DANG_BF4 2.275 F2 F3 DANG_BF4 2.275 F2 F4 DANG_BF4 2.275 F3 F4 WPDB -2 BOND FMAP 2 PLAN 40 ABIN WGHT 0.200000 FVAR 0.06834 RESI 1 PD PD1 4 0.442703 0.295824 0.904232 11.00000 0.18526 0.18865 = 0.22930 0.01630 0.06865 -0.02242 PD2 4 0.675859 0.273564 0.629829 11.00000 0.13750 0.11766 = 0.21214 -0.02043 0.05203 -0.00893 RESI 2 CPP N1 3 0.595700 0.036972 0.797166 11.00000 0.16438 0.10660 = 0.34154 0.00694 0.08105 -0.00285 C2 1 0.565794 0.061959 0.810962 11.00000 0.15897 0.11820 = 0.34228 0.00052 0.07746 -0.00515 C3 1 0.531308 0.055696 0.832487 11.00000 0.15392 0.13750 = 0.34463 0.00134 0.07681 -0.01100 AFIX 43 H3 2 0.527578 0.032358 0.841574 11.00000 -1.20000 AFIX 0 C4 1 0.502545 0.084724 0.840222 11.00000 0.14195 0.13458 = 0.34211 0.00165 0.06860 -0.01052 AFIX 43 H4 2 0.478609 0.081361 0.854963 11.00000 -1.20000 AFIX 0 C5 1 0.508129 0.118841 0.826725 11.00000 0.14617 0.13110 = 0.33233 -0.00152 0.07327 -0.00668 C6 1 0.543147 0.125204 0.805338 11.00000 0.14929 0.10742 = 0.33344 0.00106 0.07222 -0.00324 AFIX 43 H6 2 0.546877 0.148658 0.796507 11.00000 -1.20000 AFIX 0 C7 1 0.572515 0.096376 0.797229 11.00000 0.15882 0.11669 = 0.34242 0.00121 0.08211 -0.00311 C8 1 0.608265 0.091962 0.774490 11.00000 0.17001 0.10988 = 0.34355 0.00354 0.08903 0.00182 C9 1 0.629885 0.115583 0.754070 11.00000 0.17423 0.11571 = 0.33677 0.00186 0.08415 -0.00418 AFIX 43 H9 2 0.620976 0.140464 0.753199 11.00000 -1.20000 AFIX 0 C10 1 0.664847 0.102286 0.734862 11.00000 0.17034 0.11782 = 0.33042 0.00555 0.07888 0.00086 C11 1 0.677372 0.065563 0.735438 11.00000 0.16951 0.11716 = 0.34769 0.01300 0.09199 0.00198 AFIX 43 H11 2 0.700832 0.056942 0.721944 11.00000 -1.20000 AFIX 0 C12 1 0.655968 0.041677 0.755440 11.00000 0.17344 0.11112 = 0.35306 0.01176 0.09710 0.00469 AFIX 43 H12 2 0.664352 0.016734 0.755745 11.00000 -1.20000 AFIX 0 C13 1 0.621973 0.054937 0.775058 11.00000 0.17105 0.11016 = 0.34970 0.00657 0.09127 -0.00081 C14 1 0.590664 -0.000852 0.801258 11.00000 0.16833 0.11046 = 0.33219 0.01110 0.06921 -0.01007 C15 1 0.574816 -0.022664 0.771584 11.00000 0.16095 0.10694 = 0.33090 0.01277 0.06763 -0.00585 AFIX 43 H15 2 0.570542 -0.012949 0.748410 11.00000 -1.20000 AFIX 0 C16 1 0.565041 -0.059556 0.776075 11.00000 0.14745 0.10079 = 0.32730 0.01103 0.06677 -0.00132 C17 1 0.547691 -0.083203 0.746335 11.00000 0.14930 0.10693 = 0.32972 0.00811 0.06803 0.00097 AFIX 43 H17 2 0.544808 -0.074662 0.722881 11.00000 -1.20000 AFIX 0 C18 1 0.535367 -0.117828 0.751681 11.00000 0.13302 0.09468 = 0.32495 0.00826 0.06934 0.00298 AFIX 43 H18 2 0.524987 -0.133480 0.731727 11.00000 -1.20000 AFIX 0 C19 1 0.537390 -0.131501 0.785836 11.00000 0.12904 0.09044 = 0.32487 0.01566 0.06587 0.01106 C20 1 0.519090 -0.166518 0.791685 11.00000 0.13698 0.09623 = 0.33321 0.01966 0.06909 0.00902 AFIX 43 H20 2 0.505967 -0.182133 0.771959 11.00000 -1.20000 AFIX 0 C21 1 0.520019 -0.178079 0.824992 11.00000 0.15515 0.09715 = 0.33624 0.02235 0.07025 0.00357 AFIX 43 H21 2 0.506295 -0.201373 0.827749 11.00000 -1.20000 AFIX 0 C22 1 0.539852 -0.157587 0.854586 11.00000 0.14853 0.10349 = 0.33719 0.01988 0.07397 0.00891 AFIX 43 H22 2 0.541245 -0.166899 0.877565 11.00000 -1.20000 AFIX 0 C23 1 0.558443 -0.122121 0.850718 11.00000 0.14257 0.10594 = 0.32876 0.01850 0.06872 0.00480 C24 1 0.576570 -0.098806 0.880162 11.00000 0.17071 0.12203 = 0.32658 0.01643 0.06453 0.00189 AFIX 43 H24 2 0.578723 -0.107383 0.903511 11.00000 -1.20000 AFIX 0 C25 1 0.590970 -0.064258 0.875502 11.00000 0.16241 0.12062 = 0.32529 0.01530 0.06557 -0.00078 AFIX 43 H25 2 0.603452 -0.049084 0.895653 11.00000 -1.20000 AFIX 0 C26 1 0.587600 -0.050685 0.841133 11.00000 0.15343 0.11270 = 0.32781 0.01441 0.06707 -0.00291 C27 1 0.598537 -0.014120 0.835308 11.00000 0.16233 0.11589 = 0.33212 0.01109 0.06968 -0.00584 AFIX 43 H27 2 0.611451 0.001430 0.855113 11.00000 -1.20000 AFIX 0 C28 1 0.556196 -0.109387 0.815846 11.00000 0.12859 0.09955 = 0.32612 0.01542 0.07090 0.01032 C29 1 0.570461 -0.073032 0.810903 11.00000 0.14004 0.10512 = 0.32589 0.01485 0.06641 0.00185 C30 1 0.476153 0.147381 0.835539 11.00000 0.15617 0.15086 = 0.33862 -0.00897 0.07863 -0.00529 C31 1 0.446783 0.167928 0.845172 11.00000 0.16190 0.16958 = 0.33271 -0.01425 0.07930 0.00307 C32 1 0.413530 0.193271 0.857328 11.00000 0.16827 0.16963 = 0.31915 -0.00483 0.08862 0.00286 C33 1 0.362695 0.183395 0.860821 11.00000 0.18284 0.16746 = 0.33927 -0.01313 0.10523 -0.00346 AFIX 43 H33 2 0.348424 0.160132 0.853752 11.00000 -1.20000 AFIX 0 C34 1 0.333258 0.208177 0.874824 11.00000 0.17931 0.16785 = 0.32972 -0.01079 0.10954 -0.01247 AFIX 43 H34 2 0.298612 0.202149 0.877796 11.00000 -1.20000 AFIX 0 C35 1 0.355349 0.241698 0.884321 11.00000 0.17426 0.16118 = 0.29609 -0.00706 0.10366 -0.01334 AFIX 43 H35 2 0.334840 0.258723 0.893562 11.00000 -1.20000 AFIX 0 N36 3 0.403900 0.251456 0.881222 11.00000 0.16866 0.16502 = 0.27496 0.00944 0.08669 -0.00627 C37 1 0.432575 0.227956 0.867612 11.00000 0.17464 0.16894 = 0.27978 0.00996 0.09387 -0.00120 AFIX 43 H37 2 0.466933 0.235014 0.864835 11.00000 -1.20000 AFIX 0 C38 1 0.688248 0.126752 0.714259 11.00000 0.16196 0.11833 = 0.31283 -0.00014 0.06602 -0.00168 C39 1 0.707711 0.145866 0.696041 11.00000 0.16013 0.11540 = 0.29223 -0.01234 0.05859 -0.00245 C40 1 0.727831 0.171128 0.674505 11.00000 0.15989 0.11024 = 0.27492 -0.02428 0.05646 -0.00583 C41 1 0.773222 0.163853 0.662472 11.00000 0.15610 0.11693 = 0.27693 -0.03155 0.05433 -0.00219 AFIX 43 H41 2 0.791505 0.141464 0.667860 11.00000 -1.20000 AFIX 0 C42 1 0.791739 0.189478 0.642525 11.00000 0.15671 0.12050 = 0.27273 -0.03400 0.05531 -0.00422 AFIX 43 H42 2 0.823292 0.185097 0.634612 11.00000 -1.20000 AFIX 0 C43 1 0.763677 0.221447 0.634325 11.00000 0.14956 0.11601 = 0.26399 -0.03470 0.05998 -0.01078 AFIX 43 H43 2 0.776409 0.238763 0.620448 11.00000 -1.20000 AFIX 0 N44 3 0.719105 0.229139 0.645129 11.00000 0.14429 0.11531 = 0.24769 -0.03231 0.05473 -0.01632 C45 1 0.702168 0.204319 0.664643 11.00000 0.15972 0.10871 = 0.25844 -0.02827 0.05939 -0.00634 AFIX 43 H45 2 0.670661 0.209502 0.672344 11.00000 -1.20000 AFIX 0 RESI 3 CPP N1 3 0.222917 0.297480 0.602180 11.00000 0.13604 0.19529 = 0.24062 -0.03773 0.04913 -0.00414 C2 1 0.237832 0.308298 0.637661 11.00000 0.13910 0.16137 = 0.23769 -0.02978 0.04729 -0.00478 C3 1 0.206251 0.321354 0.658848 11.00000 0.14400 0.14155 = 0.23039 -0.01698 0.04522 0.00723 AFIX 43 H3 2 0.168493 0.325136 0.649369 11.00000 -1.20000 AFIX 0 C4 1 0.230981 0.328702 0.693973 11.00000 0.15047 0.11683 = 0.22593 -0.01607 0.04704 -0.00416 AFIX 43 H4 2 0.209636 0.337233 0.708926 11.00000 -1.20000 AFIX 0 C5 1 0.286416 0.324006 0.708285 11.00000 0.15152 0.11125 = 0.22702 -0.01073 0.04965 -0.00661 C6 1 0.318519 0.311390 0.686952 11.00000 0.14914 0.12316 = 0.23422 -0.01769 0.04845 -0.01483 AFIX 43 H6 2 0.356443 0.308469 0.696493 11.00000 -1.20000 AFIX 0 C7 1 0.294208 0.303094 0.651353 11.00000 0.14229 0.14185 = 0.23965 -0.02673 0.04818 -0.00816 C8 1 0.314008 0.288803 0.622507 11.00000 0.14133 0.16646 = 0.24634 -0.03847 0.05080 -0.01135 C9 1 0.364746 0.278030 0.619294 11.00000 0.14040 0.17310 = 0.25375 -0.05468 0.04629 -0.01120 AFIX 43 H9 2 0.395536 0.279342 0.639185 11.00000 -1.20000 AFIX 0 C10 1 0.369795 0.265313 0.586569 11.00000 0.14105 0.20239 = 0.25460 -0.06248 0.04729 -0.00660 C11 1 0.325069 0.262831 0.556935 11.00000 0.14060 0.22349 = 0.25936 -0.06209 0.04951 -0.00986 AFIX 43 H11 2 0.329358 0.254017 0.534898 11.00000 -1.20000 AFIX 0 C12 1 0.274348 0.273336 0.559937 11.00000 0.14706 0.22463 = 0.25615 -0.05286 0.05070 -0.00170 AFIX 43 H12 2 0.243691 0.271836 0.539973 11.00000 -1.20000 AFIX 0 C13 1 0.268857 0.286089 0.592496 11.00000 0.13983 0.19484 = 0.24810 -0.04402 0.05045 -0.00884 C14 1 0.168346 0.296198 0.581116 11.00000 0.13875 0.22044 = 0.24546 -0.03539 0.04870 -0.01035 C15 1 0.151126 0.316526 0.550780 11.00000 0.15360 0.22588 = 0.25518 -0.03461 0.04717 -0.01084 AFIX 43 H15 2 0.176856 0.330238 0.542615 11.00000 -1.20000 AFIX 0 C16 1 0.096039 0.317585 0.531355 11.00000 0.15666 0.22407 = 0.26315 -0.04950 0.04309 -0.00415 C17 1 0.076971 0.338496 0.500345 11.00000 0.18622 0.25138 = 0.28013 -0.03430 0.03584 -0.00960 AFIX 43 H17 2 0.102424 0.351156 0.490955 11.00000 -1.20000 AFIX 0 C18 1 0.023826 0.341161 0.483532 11.00000 0.18068 0.25194 = 0.29306 -0.03988 0.03020 -0.01042 AFIX 43 H18 2 0.012713 0.355560 0.462698 11.00000 -1.20000 AFIX 0 C19 1 -0.015615 0.322768 0.496542 11.00000 0.18471 0.25934 = 0.29799 -0.04292 0.03293 -0.00854 C20 1 -0.072118 0.327005 0.481372 11.00000 0.18319 0.27369 = 0.32084 -0.03377 0.02763 -0.01123 AFIX 43 H20 2 -0.084661 0.341812 0.460952 11.00000 -1.20000 AFIX 0 C21 1 -0.108383 0.310047 0.495833 11.00000 0.18442 0.28958 = 0.32591 -0.02258 0.02699 -0.01009 AFIX 43 H21 2 -0.145978 0.314435 0.486310 11.00000 -1.20000 AFIX 0 C22 1 -0.091863 0.286875 0.523725 11.00000 0.17579 0.28513 = 0.31120 -0.03714 0.03150 -0.00733 AFIX 43 H22 2 -0.118244 0.274388 0.532382 11.00000 -1.20000 AFIX 0 C23 1 -0.036031 0.280971 0.540156 11.00000 0.16127 0.24770 = 0.27695 -0.06195 0.04345 -0.00749 C24 1 -0.016696 0.257934 0.569717 11.00000 0.14984 0.24034 = 0.26813 -0.06750 0.04878 -0.01440 AFIX 43 H24 2 -0.042021 0.244308 0.578361 11.00000 -1.20000 AFIX 0 C25 1 0.036840 0.254656 0.586136 11.00000 0.15512 0.24420 = 0.25666 -0.05762 0.05481 -0.01958 AFIX 43 H25 2 0.048322 0.238422 0.605530 11.00000 -1.20000 AFIX 0 C26 1 0.075972 0.275304 0.574587 11.00000 0.14987 0.23097 = 0.25330 -0.05777 0.05011 -0.01303 C27 1 0.131596 0.275188 0.592256 11.00000 0.14347 0.22310 = 0.24435 -0.04171 0.05323 -0.01502 AFIX 43 H27 2 0.144111 0.260130 0.612493 11.00000 -1.20000 AFIX 0 C28 1 0.001875 0.300154 0.526565 11.00000 0.16533 0.24350 = 0.27697 -0.05748 0.03923 -0.00677 C29 1 0.058060 0.297489 0.544092 11.00000 0.16083 0.22950 = 0.26161 -0.05667 0.04828 -0.00558 C30 1 0.310034 0.331476 0.745483 11.00000 0.15882 0.10780 = 0.22530 -0.01097 0.05214 -0.00247 C31 1 0.323127 0.338062 0.776821 11.00000 0.16938 0.10346 = 0.22254 -0.01459 0.05639 -0.00263 C32 1 0.335308 0.343695 0.814705 11.00000 0.17401 0.11571 = 0.22367 -0.01797 0.06662 -0.02646 C33 1 0.305541 0.368886 0.828775 11.00000 0.17578 0.14675 = 0.22823 -0.03532 0.05651 -0.01005 AFIX 43 H33 2 0.278500 0.383357 0.813584 11.00000 -1.20000 AFIX 0 C34 1 0.316796 0.371977 0.865401 11.00000 0.19243 0.16376 = 0.22854 -0.03742 0.06287 -0.00184 AFIX 43 H34 2 0.297310 0.388470 0.876042 11.00000 -1.20000 AFIX 0 C35 1 0.357103 0.350513 0.886273 11.00000 0.18634 0.17190 = 0.22632 -0.02217 0.07682 -0.00876 AFIX 43 H35 2 0.363879 0.352999 0.911371 11.00000 -1.20000 AFIX 0 N36 3 0.387172 0.326759 0.874418 11.00000 0.18154 0.14148 = 0.21814 -0.01175 0.08693 -0.02413 C37 1 0.375599 0.324362 0.838668 11.00000 0.17594 0.12710 = 0.21740 -0.01029 0.07457 -0.01843 AFIX 43 H37 2 0.396660 0.308132 0.828953 11.00000 -1.20000 AFIX 0 C38 1 0.421985 0.254277 0.583591 11.00000 0.14241 0.18284 = 0.24981 -0.06413 0.05017 -0.01369 C39 1 0.465643 0.244735 0.581326 11.00000 0.14341 0.17104 = 0.23876 -0.05401 0.05590 -0.01277 C40 1 0.519067 0.236185 0.578943 11.00000 0.14536 0.18372 = 0.24117 -0.06387 0.05404 -0.01010 C41 1 0.526335 0.215223 0.550859 11.00000 0.15007 0.22574 = 0.26124 -0.09146 0.06033 -0.01189 AFIX 43 H41 2 0.496124 0.204449 0.534574 11.00000 -1.20000 AFIX 0 C42 1 0.578155 0.210267 0.546949 11.00000 0.14853 0.23570 = 0.26898 -0.10461 0.06400 -0.01772 AFIX 43 H42 2 0.584154 0.196611 0.527674 11.00000 -1.20000 AFIX 0 C43 1 0.620659 0.225666 0.571746 11.00000 0.14810 0.20085 = 0.25342 -0.08350 0.06277 -0.01921 AFIX 43 H43 2 0.656039 0.222582 0.568695 11.00000 -1.20000 AFIX 0 N44 3 0.615501 0.244636 0.599785 11.00000 0.15608 0.15493 = 0.23576 -0.04714 0.06169 -0.00762 C45 1 0.565031 0.250162 0.602823 11.00000 0.14886 0.17303 = 0.23949 -0.05396 0.05587 -0.01127 AFIX 43 H45 2 0.560419 0.264286 0.622191 11.00000 -1.20000 AFIX 0 RESI 4 CPP N1 3 0.577216 0.529963 0.769589 11.00000 0.17215 0.11543 = 0.25543 -0.01464 0.06560 -0.01633 C2 1 0.572240 0.511369 0.799840 11.00000 0.16963 0.13099 = 0.25287 -0.00983 0.06250 -0.02306 C3 1 0.571923 0.524231 0.833389 11.00000 0.18591 0.14309 = 0.25763 -0.01573 0.07012 -0.03682 AFIX 43 H3 2 0.574022 0.549332 0.838294 11.00000 -1.20000 AFIX 0 C4 1 0.568485 0.499660 0.859439 11.00000 0.18307 0.16627 = 0.25803 -0.00424 0.06807 -0.04393 AFIX 43 H4A 2 0.568453 0.507925 0.882556 11.00000 -1.20000 AFIX 0 C5 1 0.565043 0.462623 0.852012 11.00000 0.19241 0.16570 = 0.25763 -0.00438 0.05218 -0.04767 C6 1 0.565370 0.449732 0.818405 11.00000 0.18030 0.14886 = 0.25927 -0.00274 0.05093 -0.03900 AFIX 43 H6 2 0.563544 0.424608 0.813618 11.00000 -1.20000 AFIX 0 C7 1 0.568417 0.474285 0.792017 11.00000 0.15735 0.12556 = 0.25213 -0.00935 0.05545 -0.02259 C8 1 0.570186 0.470227 0.755187 11.00000 0.14404 0.11747 = 0.25425 -0.00720 0.05621 -0.01460 C9 1 0.569016 0.440860 0.732685 11.00000 0.13779 0.11339 = 0.25285 -0.00748 0.05906 -0.02176 AFIX 43 H9 2 0.565776 0.417047 0.740824 11.00000 -1.20000 AFIX 0 C10 1 0.572682 0.447025 0.698002 11.00000 0.13398 0.11682 = 0.25457 -0.00840 0.06029 -0.01870 C11 1 0.575962 0.481843 0.685648 11.00000 0.14355 0.11639 = 0.25191 -0.00870 0.06449 -0.01492 AFIX 43 H11 2 0.576891 0.485405 0.661620 11.00000 -1.20000 AFIX 0 C12 1 0.577905 0.511458 0.707569 11.00000 0.14389 0.11359 = 0.25107 -0.00888 0.06078 -0.01399 AFIX 43 H12 2 0.580729 0.535208 0.699144 11.00000 -1.20000 AFIX 0 C13 1 0.575573 0.505150 0.742333 11.00000 0.15550 0.11428 = 0.25160 -0.00985 0.06146 -0.00999 C14 1 0.580660 0.567864 0.765748 11.00000 0.15536 0.11373 = 0.26676 -0.01610 0.06549 -0.01277 C15 1 0.620874 0.582765 0.752874 11.00000 0.15422 0.10679 = 0.27339 -0.01378 0.06645 -0.00537 AFIX 43 H15 2 0.646449 0.567517 0.746266 11.00000 -1.20000 AFIX 0 C16 1 0.624734 0.620325 0.749330 11.00000 0.15805 0.10534 = 0.29114 -0.01481 0.07456 -0.00889 C17 1 0.665627 0.636177 0.736093 11.00000 0.16674 0.11461 = 0.30658 -0.01026 0.08625 -0.00910 AFIX 43 H17 2 0.692124 0.621228 0.730162 11.00000 -1.20000 AFIX 0 C18 1 0.667975 0.672746 0.731593 11.00000 0.17625 0.10903 = 0.31579 -0.01420 0.08611 -0.00831 AFIX 43 H18 2 0.695799 0.682814 0.722511 11.00000 -1.20000 AFIX 0 C19 1 0.629098 0.695470 0.740439 11.00000 0.17889 0.10938 = 0.33131 -0.01865 0.08964 -0.01012 C20 1 0.628825 0.733326 0.735632 11.00000 0.19195 0.11327 = 0.35112 -0.01620 0.09358 -0.00823 AFIX 43 H20A 2 0.656128 0.744136 0.726552 11.00000 -1.20000 AFIX 0 C21 1 0.590325 0.754507 0.743737 11.00000 0.20122 0.11709 = 0.37627 -0.02215 0.10173 -0.00687 AFIX 43 H21 2 0.590769 0.779721 0.739676 11.00000 -1.20000 AFIX 0 C22 1 0.550924 0.740173 0.757644 11.00000 0.19976 0.11502 = 0.37771 -0.02697 0.10282 -0.00778 AFIX 43 H22 2 0.524693 0.755506 0.763385 11.00000 -1.20000 AFIX 0 C23 1 0.549111 0.702478 0.763522 11.00000 0.18309 0.11159 = 0.36058 -0.03022 0.10108 -0.00890 C24 1 0.509743 0.686297 0.777978 11.00000 0.18041 0.12139 = 0.35606 -0.03276 0.09548 -0.01312 AFIX 43 H24 2 0.483968 0.701243 0.784741 11.00000 -1.20000 AFIX 0 C25 1 0.507273 0.649987 0.782619 11.00000 0.17342 0.11923 = 0.34570 -0.04511 0.09860 -0.01558 AFIX 43 H25 2 0.479950 0.640078 0.792285 11.00000 -1.20000 AFIX 0 C26 1 0.545227 0.627142 0.773087 11.00000 0.16176 0.11273 = 0.31492 -0.02815 0.08329 -0.01311 C27 1 0.542880 0.589620 0.775896 11.00000 0.15726 0.11379 = 0.29870 -0.03174 0.07409 -0.01909 AFIX 43 H27 2 0.515315 0.578907 0.784790 11.00000 -1.20000 AFIX 0 C28 1 0.588113 0.680183 0.754367 11.00000 0.17684 0.10798 = 0.33272 -0.02398 0.09045 -0.00946 C29 1 0.586081 0.642288 0.759160 11.00000 0.15932 0.10943 = 0.30872 -0.02703 0.07803 -0.01343 C30 1 0.561737 0.437254 0.879109 11.00000 0.22780 0.19141 = 0.27039 0.00922 0.05086 -0.06339 C31 1 0.558021 0.414493 0.900257 11.00000 0.24732 0.21031 = 0.27893 0.02372 0.05149 -0.06929 C32 1 0.544245 0.385756 0.921035 11.00000 0.25616 0.21936 = 0.27141 0.02279 0.04752 -0.07200 C33 1 0.570578 0.382087 0.957200 11.00000 0.28511 0.23831 = 0.27801 0.02746 0.03798 -0.08812 AFIX 43 H33 2 0.601075 0.396677 0.967712 11.00000 -1.20000 AFIX 0 C34 1 0.551943 0.357047 0.977628 11.00000 0.29245 0.24410 = 0.27371 0.03102 0.03501 -0.08879 AFIX 43 H34 2 0.568752 0.354379 1.002348 11.00000 -1.20000 AFIX 0 C35 1 0.507914 0.336021 0.960739 11.00000 0.27740 0.23388 = 0.25951 0.02210 0.04214 -0.08201 AFIX 43 H35 2 0.493993 0.319437 0.974716 11.00000 -1.20000 AFIX 0 N36 3 0.484180 0.337840 0.926061 11.00000 0.22991 0.21201 = 0.24653 0.02523 0.05433 -0.05143 C37 1 0.501918 0.362084 0.906626 11.00000 0.23140 0.20065 = 0.25459 0.01602 0.05877 -0.05969 AFIX 43 H37 2 0.484987 0.363331 0.881807 11.00000 -1.20000 AFIX 0 C38 1 0.573578 0.417175 0.674803 11.00000 0.14004 0.12750 = 0.25625 -0.01335 0.06519 -0.02213 C39 1 0.577997 0.395145 0.653204 11.00000 0.14340 0.13785 = 0.25359 -0.01326 0.05359 -0.01019 C40 1 0.586213 0.370668 0.626763 11.00000 0.15163 0.13191 = 0.24176 -0.00445 0.05256 -0.00587 C41 1 0.567273 0.378317 0.590557 11.00000 0.17780 0.14907 = 0.24433 -0.00218 0.04844 0.01376 AFIX 43 H41 2 0.544433 0.398495 0.582722 11.00000 -1.20000 AFIX 0 C42 1 0.582169 0.356156 0.566228 11.00000 0.18286 0.15041 = 0.23649 -0.00002 0.04656 0.00974 AFIX 43 H42 2 0.570591 0.361171 0.541435 11.00000 -1.20000 AFIX 0 C43 1 0.614528 0.326279 0.578754 11.00000 0.15112 0.13640 = 0.22892 0.00107 0.05336 -0.00908 AFIX 43 H43 2 0.624673 0.311142 0.561884 11.00000 -1.20000 AFIX 0 N44 3 0.631904 0.317882 0.613033 11.00000 0.13198 0.12730 = 0.21999 -0.00536 0.05005 -0.01688 C45 1 0.617978 0.339616 0.636484 11.00000 0.12515 0.12526 = 0.23005 -0.00421 0.05414 -0.02179 AFIX 43 H45 2 0.630202 0.333776 0.661072 11.00000 -1.20000 AFIX 0 RESI 5 CPP N1 3 0.894888 0.288464 0.930796 11.00000 0.18420 0.19054 = 0.23625 0.02218 0.04728 0.00719 C2 1 0.846114 0.277748 0.937539 11.00000 0.18186 0.21441 = 0.24562 0.03532 0.04572 0.00393 C3 1 0.834787 0.271447 0.970060 11.00000 0.18650 0.22832 = 0.24859 0.04077 0.05106 0.00459 AFIX 43 H3 2 0.862492 0.272283 0.991758 11.00000 -1.20000 AFIX 0 C4 1 0.781858 0.263931 0.969702 11.00000 0.19134 0.22878 = 0.26161 0.04621 0.05563 0.00386 AFIX 43 H4 2 0.772621 0.260177 0.991559 11.00000 -1.20000 AFIX 0 C5 1 0.741952 0.261783 0.937833 11.00000 0.18647 0.21312 = 0.25956 0.05572 0.05574 -0.00364 C6 1 0.753183 0.267128 0.904964 11.00000 0.17846 0.20164 = 0.25925 0.04924 0.04841 -0.00088 AFIX 43 H6 2 0.725590 0.264836 0.883334 11.00000 -1.20000 AFIX 0 C7 1 0.806177 0.275944 0.904808 11.00000 0.17837 0.19906 = 0.24680 0.03926 0.04751 0.00035 C8 1 0.831770 0.286016 0.877163 11.00000 0.16668 0.16103 = 0.23756 0.02280 0.04279 0.00357 C9 1 0.813483 0.289541 0.840340 11.00000 0.16009 0.12894 = 0.23568 0.01674 0.03930 0.00169 AFIX 43 H9 2 0.776675 0.284879 0.828466 11.00000 -1.20000 AFIX 0 C10 1 0.849762 0.299963 0.821193 11.00000 0.16447 0.12286 = 0.22599 0.00373 0.03686 -0.00167 C11 1 0.904041 0.306425 0.838426 11.00000 0.16633 0.15542 = 0.22624 0.00682 0.03945 -0.00781 AFIX 43 H11 2 0.928326 0.313210 0.824794 11.00000 -1.20000 AFIX 0 C12 1 0.923097 0.303118 0.875033 11.00000 0.16548 0.15828 = 0.22846 0.00804 0.04129 -0.00180 AFIX 43 H12 2 0.960101 0.307401 0.886686 11.00000 -1.20000 AFIX 0 C13 1 0.886544 0.293360 0.894204 11.00000 0.17186 0.16384 = 0.23423 0.01921 0.04474 0.00561 C14 1 0.943709 0.294051 0.957205 11.00000 0.18911 0.17631 = 0.24139 0.01569 0.04069 0.01219 C15 1 0.989786 0.276611 0.955248 11.00000 0.18545 0.16435 = 0.24124 0.01468 0.03791 0.00940 AFIX 43 H15 2 0.989403 0.260752 0.936010 11.00000 -1.20000 AFIX 0 C16 1 1.037907 0.282436 0.982125 11.00000 0.19284 0.16274 = 0.25280 0.01309 0.03686 0.00872 C17 1 1.087170 0.265599 0.980818 11.00000 0.19169 0.17191 = 0.26024 0.01649 0.03368 0.01419 AFIX 43 H17 2 1.087502 0.249032 0.962258 11.00000 -1.20000 AFIX 0 C18 1 1.133353 0.272942 1.005668 11.00000 0.19705 0.17834 = 0.26875 0.01640 0.02663 0.00920 AFIX 43 H18 2 1.165874 0.261397 1.004270 11.00000 -1.20000 AFIX 0 C19 1 1.134915 0.297365 1.033835 11.00000 0.21417 0.18657 = 0.27165 0.00764 0.02669 0.00975 C20 1 1.183753 0.306280 1.059345 11.00000 0.23091 0.21688 = 0.29516 -0.01328 0.01472 0.01692 AFIX 43 H20 2 1.216640 0.295141 1.058099 11.00000 -1.20000 AFIX 0 C21 1 1.184191 0.330582 1.085608 11.00000 0.23930 0.23135 = 0.30163 -0.02330 0.01347 0.01834 AFIX 43 H21 2 1.217454 0.336124 1.102406 11.00000 -1.20000 AFIX 0 C22 1 1.137523 0.347262 1.088327 11.00000 0.24491 0.22620 = 0.29353 -0.01124 0.01702 0.02056 AFIX 43 H22 2 1.138983 0.364275 1.106803 11.00000 -1.20000 AFIX 0 C23 1 1.087211 0.339354 1.063849 11.00000 0.23009 0.20344 = 0.27379 -0.00033 0.02414 0.01827 C24 1 1.037837 0.356203 1.064722 11.00000 0.23847 0.21386 = 0.27902 -0.00884 0.02415 0.02084 AFIX 43 H24 2 1.037391 0.372600 1.083399 11.00000 -1.20000 AFIX 0 C25 1 0.991557 0.349435 1.039611 11.00000 0.22633 0.21457 = 0.27232 -0.01519 0.03118 0.02896 AFIX 43 H25 2 0.959304 0.361519 1.040718 11.00000 -1.20000 AFIX 0 C26 1 0.989854 0.324753 1.011630 11.00000 0.21308 0.19783 = 0.25967 -0.00376 0.03194 0.02246 C27 1 0.942534 0.317675 0.984529 11.00000 0.20550 0.19375 = 0.24969 0.00706 0.03680 0.02283 AFIX 43 H27 2 0.909553 0.329182 0.984981 11.00000 -1.20000 AFIX 0 C28 1 1.086805 0.314211 1.036422 11.00000 0.21689 0.17961 = 0.26098 0.01413 0.02806 0.00883 C29 1 1.037775 0.306743 1.010186 11.00000 0.20807 0.17813 = 0.25238 0.01081 0.03687 0.01251 C30 1 0.687019 0.254608 0.938213 11.00000 0.19387 0.22681 = 0.28277 0.06594 0.06454 -0.00782 C31 1 0.645384 0.248529 0.945505 11.00000 0.19925 0.24657 = 0.30724 0.07348 0.07318 -0.01254 C32 1 0.592661 0.244980 0.951368 11.00000 0.19738 0.25628 = 0.30595 0.08727 0.07244 -0.01356 C33 1 0.582287 0.221428 0.976690 11.00000 0.20622 0.28658 = 0.32328 0.11175 0.07336 -0.01550 AFIX 43 H33 2 0.610168 0.206411 0.990305 11.00000 -1.20000 AFIX 0 C34 1 0.530597 0.220268 0.981690 11.00000 0.20697 0.29769 = 0.32416 0.12377 0.07458 -0.01137 AFIX 43 H34 2 0.522271 0.204954 0.999104 11.00000 -1.20000 AFIX 0 C35 1 0.491624 0.242205 0.960416 11.00000 0.20645 0.28081 = 0.30841 0.10780 0.07764 -0.01713 AFIX 43 H35 2 0.456080 0.241259 0.963610 11.00000 -1.20000 AFIX 0 N36 3 0.500405 0.264473 0.935863 11.00000 0.19195 0.23917 = 0.27658 0.07597 0.07099 -0.02053 C37 1 0.550489 0.266019 0.931675 11.00000 0.19392 0.22793 = 0.28594 0.07632 0.07215 -0.01918 AFIX 43 H37 2 0.557594 0.282186 0.914505 11.00000 -1.20000 AFIX 0 C38 1 0.829502 0.306667 0.783740 11.00000 0.17203 0.10713 = 0.22253 -0.00476 0.03743 -0.00607 C39 1 0.814624 0.313521 0.752768 11.00000 0.16645 0.10568 = 0.22010 -0.00432 0.03714 -0.01374 C40 1 0.795822 0.319536 0.715087 11.00000 0.14753 0.11099 = 0.21485 -0.00869 0.04254 -0.00976 C41 1 0.818800 0.346388 0.698584 11.00000 0.13689 0.10570 = 0.21455 -0.00677 0.04124 -0.00032 AFIX 43 H41 2 0.846590 0.361476 0.712191 11.00000 -1.20000 AFIX 0 C42 1 0.800407 0.350633 0.662108 11.00000 0.13249 0.11126 = 0.21189 -0.00310 0.04487 -0.00252 AFIX 43 H42 2 0.815848 0.368179 0.649929 11.00000 -1.20000 AFIX 0 C43 1 0.759433 0.328872 0.644145 11.00000 0.13425 0.13110 = 0.20640 -0.01481 0.05694 -0.01090 AFIX 43 H43 2 0.746521 0.332459 0.619165 11.00000 -1.20000 AFIX 0 N44 3 0.735816 0.302918 0.658598 11.00000 0.13021 0.12161 = 0.21012 -0.00833 0.05998 -0.00535 C45 1 0.754488 0.298552 0.693848 11.00000 0.13609 0.11444 = 0.21168 -0.01802 0.05564 -0.01018 AFIX 43 H45 2 0.738818 0.280231 0.705004 11.00000 -1.20000 AFIX 0 RESI 6 PD PD3 4 1.170247 0.488334 0.633710 11.00000 0.20631 0.11508 = 0.30371 0.02487 0.11871 0.02293 PD4 4 0.943000 0.456154 0.896517 11.00000 0.21833 0.12327 = 0.22167 0.00193 0.05528 0.00198 RESI 7 CPP N1 3 1.087074 0.224262 0.769236 11.00000 0.16900 0.09642 = 0.26370 -0.00617 0.06497 -0.00492 C2 1 1.085771 0.249332 0.742404 11.00000 0.15852 0.09136 = 0.26089 -0.00951 0.07099 -0.00368 C3 1 1.088772 0.244418 0.707561 11.00000 0.16597 0.09686 = 0.26521 -0.01391 0.07340 -0.00132 AFIX 43 H3 2 1.092903 0.220985 0.698819 11.00000 -1.20000 AFIX 0 C4 1 1.085637 0.274249 0.685826 11.00000 0.15461 0.10119 = 0.26303 -0.01269 0.07818 -0.00082 AFIX 43 H4 2 1.087577 0.271201 0.661932 11.00000 -1.20000 AFIX 0 C5 1 1.079656 0.308822 0.698504 11.00000 0.15143 0.10372 = 0.25749 -0.00977 0.07346 0.00004 C6 1 1.076279 0.314071 0.733425 11.00000 0.14612 0.09842 = 0.25798 -0.01306 0.07267 -0.00190 AFIX 43 H6 2 1.071904 0.337570 0.741929 11.00000 -1.20000 AFIX 0 C7 1 1.079456 0.284113 0.755619 11.00000 0.15441 0.09585 = 0.25766 -0.01116 0.06859 -0.00637 C8 1 1.077231 0.279491 0.792248 11.00000 0.16262 0.10215 = 0.25854 -0.01005 0.06627 -0.00893 C9 1 1.072449 0.303340 0.818965 11.00000 0.15698 0.10544 = 0.26053 -0.01351 0.06569 -0.01808 AFIX 43 H9 2 1.069209 0.328490 0.814417 11.00000 -1.20000 AFIX 0 C10 1 1.072480 0.289863 0.852370 11.00000 0.17114 0.10877 = 0.25545 -0.01233 0.06609 -0.02056 C11 1 1.077927 0.252924 0.859295 11.00000 0.19848 0.11543 = 0.26438 -0.00874 0.06910 -0.01622 AFIX 43 H11 2 1.078557 0.244187 0.882365 11.00000 -1.20000 AFIX 0 C12 1 1.082407 0.228942 0.833041 11.00000 0.20446 0.10905 = 0.26229 -0.00564 0.06868 -0.01441 AFIX 43 H12 2 1.085687 0.203828 0.837789 11.00000 -1.20000 AFIX 0 C13 1 1.082026 0.242198 0.799649 11.00000 0.17587 0.10171 = 0.26232 -0.00662 0.06562 -0.00695 C14 1 1.091105 0.186314 0.765790 11.00000 0.15085 0.09285 = 0.26132 -0.00051 0.06330 -0.00941 C15 1 1.051974 0.164795 0.774260 11.00000 0.14826 0.09886 = 0.26615 0.00635 0.06056 -0.00571 AFIX 43 H15 2 1.023291 0.175582 0.781938 11.00000 -1.20000 AFIX 0 C16 1 1.054473 0.126871 0.771543 11.00000 0.15144 0.09827 = 0.27259 0.00593 0.05727 -0.00446 C17 1 1.013853 0.103833 0.778804 11.00000 0.15580 0.10254 = 0.29513 0.01120 0.06095 -0.00473 AFIX 43 H17 2 0.985251 0.113790 0.787176 11.00000 -1.20000 AFIX 0 C18 1 1.016088 0.068168 0.773808 11.00000 0.16009 0.09670 = 0.29554 0.01117 0.06624 -0.00699 AFIX 43 H18 2 0.988402 0.053309 0.778345 11.00000 -1.20000 AFIX 0 C19 1 1.058534 0.051934 0.761951 11.00000 0.16006 0.09976 = 0.27375 0.01275 0.05785 -0.00209 C20 1 1.062205 0.014221 0.757258 11.00000 0.16390 0.09335 = 0.27925 0.00829 0.06171 -0.00439 AFIX 43 H20 2 1.034729 -0.001088 0.761410 11.00000 -1.20000 AFIX 0 C21 1 1.104342 -0.000341 0.746933 11.00000 0.16584 0.10321 = 0.27721 0.00796 0.05722 0.00159 AFIX 43 H21 2 1.105914 -0.025723 0.744288 11.00000 -1.20000 AFIX 0 C22 1 1.144243 0.020359 0.740293 11.00000 0.16133 0.10957 = 0.26131 0.00876 0.04985 0.00245 AFIX 43 H22 2 1.173278 0.009315 0.733214 11.00000 -1.20000 AFIX 0 C23 1 1.143065 0.058279 0.743807 11.00000 0.15267 0.10580 = 0.25611 0.00666 0.05074 0.00494 C24 1 1.182492 0.081248 0.736029 11.00000 0.16093 0.10712 = 0.26031 0.00296 0.05801 0.00316 AFIX 43 H24 2 1.211888 0.070986 0.728739 11.00000 -1.20000 AFIX 0 C25 1 1.179498 0.117310 0.738679 11.00000 0.15319 0.11013 = 0.27090 0.00075 0.05890 0.00239 AFIX 43 H25 2 1.205894 0.131947 0.732236 11.00000 -1.20000 AFIX 0 C26 1 1.137593 0.133924 0.750936 11.00000 0.14568 0.10294 = 0.25804 0.00007 0.05176 -0.00377 C27 1 1.132807 0.171384 0.754581 11.00000 0.14770 0.09994 = 0.25630 0.00188 0.05887 -0.00583 AFIX 43 H27 2 1.159216 0.186762 0.749120 11.00000 -1.20000 AFIX 0 C28 1 1.099948 0.073555 0.755305 11.00000 0.15279 0.09454 = 0.25632 0.01279 0.05058 0.00270 C29 1 1.097862 0.111561 0.759728 11.00000 0.14943 0.09930 = 0.26456 0.00978 0.05257 -0.00098 C30 1 1.078060 0.339162 0.675373 11.00000 0.15640 0.10185 = 0.25445 -0.01045 0.07169 0.00232 C31 1 1.081158 0.361692 0.654344 11.00000 0.18476 0.11385 = 0.26635 0.00531 0.08198 0.01447 C32 1 1.088974 0.388222 0.629352 11.00000 0.21827 0.11638 = 0.27333 0.01042 0.09451 0.01222 C33 1 1.071452 0.381657 0.592753 11.00000 0.29178 0.13170 = 0.27707 0.00816 0.09504 -0.00487 AFIX 43 H33 2 1.051592 0.360444 0.584090 11.00000 -1.20000 AFIX 0 C34 1 1.083398 0.406522 0.569121 11.00000 0.31291 0.14615 = 0.28139 0.01773 0.10114 -0.01196 AFIX 43 H34 2 1.071541 0.402827 0.544108 11.00000 -1.20000 AFIX 0 C35 1 1.112609 0.436356 0.582862 11.00000 0.29017 0.13231 = 0.28326 0.01948 0.09734 0.00349 AFIX 43 H35 2 1.122208 0.452686 0.566718 11.00000 -1.20000 AFIX 0 N36 3 1.128441 0.443970 0.617388 11.00000 0.22335 0.12432 = 0.28326 0.01859 0.10236 0.02293 C37 1 1.116149 0.420339 0.640052 11.00000 0.20419 0.10998 = 0.27489 0.00691 0.09640 0.02088 AFIX 43 H37 2 1.126568 0.425829 0.664772 11.00000 -1.20000 AFIX 0 C38 1 1.065522 0.314719 0.878881 11.00000 0.17498 0.12132 = 0.25659 -0.01535 0.06632 -0.02167 C39 1 1.060424 0.335565 0.901042 11.00000 0.20017 0.11242 = 0.24537 -0.00555 0.06512 -0.01244 C40 1 1.046421 0.363954 0.921899 11.00000 0.21965 0.11551 = 0.22832 0.00142 0.05571 0.00684 C41 1 1.068331 0.366034 0.958506 11.00000 0.23638 0.12193 = 0.22848 -0.00280 0.05016 0.02337 AFIX 43 H41 2 1.094966 0.349262 0.970456 11.00000 -1.20000 AFIX 0 C42 1 1.050520 0.393092 0.977235 11.00000 0.24415 0.13117 = 0.22091 -0.00205 0.04532 0.03079 AFIX 43 H42 2 1.064558 0.395546 1.002276 11.00000 -1.20000 AFIX 0 C43 1 1.011588 0.416324 0.958062 11.00000 0.23514 0.11678 = 0.21148 -0.00479 0.05041 0.02427 AFIX 43 H43 2 0.998672 0.434391 0.971073 11.00000 -1.20000 AFIX 0 N44 3 0.990498 0.415640 0.922863 11.00000 0.21736 0.10795 = 0.21071 -0.00533 0.05267 0.00742 C45 1 1.008524 0.389652 0.905335 11.00000 0.21955 0.11396 = 0.21776 -0.00357 0.05746 0.00369 AFIX 43 H45 2 0.994792 0.388584 0.880173 11.00000 -1.20000 AFIX 0 RESI 8 CPP N1 3 1.385574 0.449030 0.936479 11.00000 0.25081 0.27886 = 0.31189 -0.01448 0.06607 0.03818 C2 1 1.381050 0.449807 0.899854 11.00000 0.22107 0.21746 = 0.30837 -0.02098 0.06652 0.01059 C3 1 1.415714 0.437446 0.880120 11.00000 0.21967 0.18185 = 0.30888 -0.01303 0.07127 0.00240 AFIX 43 H3 2 1.450852 0.428858 0.891797 11.00000 -1.20000 AFIX 0 C4 1 1.398288 0.437836 0.843235 11.00000 0.21517 0.17058 = 0.30748 -0.01777 0.07262 0.00171 AFIX 43 H4 2 1.421672 0.428989 0.829791 11.00000 -1.20000 AFIX 0 C5 1 1.347215 0.450909 0.825325 11.00000 0.20975 0.14866 = 0.30018 -0.01235 0.07859 -0.00808 C6 1 1.313277 0.464691 0.845009 11.00000 0.19958 0.15724 = 0.29867 -0.02370 0.07186 -0.02143 AFIX 43 H6 2 1.279167 0.474734 0.833164 11.00000 -1.20000 AFIX 0 C7 1 1.329625 0.463655 0.882055 11.00000 0.21550 0.19979 = 0.29989 -0.02201 0.07186 0.00149 C8 1 1.301904 0.471594 0.909255 11.00000 0.22913 0.25100 = 0.30071 -0.02623 0.06995 0.01765 C9 1 1.250668 0.485220 0.908193 11.00000 0.21882 0.26418 = 0.29415 -0.03902 0.06481 0.01736 AFIX 43 H9 2 1.225910 0.491270 0.886149 11.00000 -1.20000 AFIX 0 C10 1 1.236706 0.489734 0.940207 11.00000 0.22544 0.28843 = 0.29990 -0.04428 0.06827 0.02209 C11 1 1.272444 0.481067 0.972855 11.00000 0.23517 0.31311 = 0.30407 -0.04074 0.06189 0.03266 AFIX 43 H11 2 1.261925 0.484737 0.994285 11.00000 -1.20000 AFIX 0 C12 1 1.323247 0.467123 0.974244 11.00000 0.24614 0.31857 = 0.30506 -0.02996 0.06472 0.03175 AFIX 43 H12 2 1.347650 0.460951 0.996386 11.00000 -1.20000 AFIX 0 C13 1 1.337590 0.462395 0.942376 11.00000 0.24729 0.29069 = 0.30431 -0.02193 0.06732 0.03333 C14 1 1.429535 0.437894 0.965539 11.00000 0.29148 0.29710 = 0.34321 -0.00626 0.03532 0.04429 C15 1 1.423704 0.411991 0.990411 11.00000 0.31642 0.31389 = 0.35162 0.00725 0.02854 0.03405 AFIX 43 H15 2 1.389950 0.400091 0.987486 11.00000 -1.20000 AFIX 0 C16 1 1.467678 0.403310 1.019958 11.00000 0.33839 0.32173 = 0.36502 0.01098 0.01723 0.04695 C17 1 1.463965 0.376342 1.045139 11.00000 0.35706 0.34471 = 0.37957 0.02325 0.01483 0.03959 AFIX 43 H17 2 1.431080 0.363395 1.042303 11.00000 -1.20000 AFIX 0 C18 1 1.506965 0.368796 1.073314 11.00000 0.36063 0.33717 = 0.39310 0.02520 0.00148 0.04323 AFIX 43 H18 2 1.503064 0.351149 1.090160 11.00000 -1.20000 AFIX 0 C19 1 1.557603 0.386724 1.078115 11.00000 0.35616 0.32449 = 0.38738 0.02082 0.00471 0.05043 C20 1 1.603176 0.380151 1.106986 11.00000 0.35914 0.31861 = 0.39486 0.02367 -0.00600 0.04897 AFIX 43 H20 2 1.599665 0.364214 1.125366 11.00000 -1.20000 AFIX 0 C21 1 1.651957 0.395952 1.109272 11.00000 0.36382 0.32315 = 0.39736 0.03548 -0.00292 0.05078 AFIX 43 H21 2 1.681794 0.390280 1.128845 11.00000 -1.20000 AFIX 0 C22 1 1.659035 0.419678 1.084207 11.00000 0.35474 0.32076 = 0.39702 0.02997 0.00139 0.05826 AFIX 43 H22 2 1.693650 0.429959 1.085998 11.00000 -1.20000 AFIX 0 C23 1 1.614394 0.428937 1.055413 11.00000 0.34305 0.30989 = 0.38204 0.01573 0.00756 0.05912 C24 1 1.618963 0.455217 1.029882 11.00000 0.33131 0.30954 = 0.38192 0.01212 0.01298 0.06211 AFIX 43 H24 2 1.652838 0.466488 1.031425 11.00000 -1.20000 AFIX 0 C25 1 1.574807 0.464316 1.003139 11.00000 0.31514 0.29369 = 0.37193 0.00153 0.01686 0.06210 AFIX 43 H25 2 1.578244 0.482417 0.986601 11.00000 -1.20000 AFIX 0 C26 1 1.524231 0.447591 0.999381 11.00000 0.31120 0.28491 = 0.36185 -0.00896 0.02223 0.06221 C27 1 1.479306 0.455199 0.970321 11.00000 0.29544 0.28784 = 0.35837 -0.00196 0.03279 0.05136 AFIX 43 H27 2 1.483170 0.472774 0.953399 11.00000 -1.20000 AFIX 0 C28 1 1.563595 0.412418 1.052629 11.00000 0.34372 0.31013 = 0.37961 0.00956 0.01030 0.05375 C29 1 1.518125 0.421242 1.024275 11.00000 0.33213 0.30444 = 0.36475 0.00146 0.01878 0.05436 C30 1 1.328153 0.448382 0.787065 11.00000 0.21117 0.13182 = 0.29768 -0.00657 0.08476 -0.00278 C31 1 1.309744 0.444960 0.755383 11.00000 0.19573 0.10170 = 0.29544 -0.00022 0.09492 0.00489 C32 1 1.290396 0.439355 0.717555 11.00000 0.17798 0.09295 = 0.29256 0.00503 0.10346 -0.00340 C33 1 1.311289 0.412363 0.699705 11.00000 0.18147 0.09272 = 0.29483 0.00584 0.10748 -0.00980 AFIX 43 H33 2 1.338376 0.396411 0.712669 11.00000 -1.20000 AFIX 0 C34 1 1.292164 0.409063 0.662933 11.00000 0.18433 0.10231 = 0.29631 0.00971 0.10762 0.00087 AFIX 43 H34 2 1.306685 0.391242 0.650520 11.00000 -1.20000 AFIX 0 C35 1 1.252300 0.431682 0.644818 11.00000 0.19793 0.11167 = 0.29135 0.01256 0.11301 0.01447 AFIX 43 H35 2 1.239430 0.429164 0.619706 11.00000 -1.20000 AFIX 0 N36 3 1.230623 0.457326 0.661145 11.00000 0.19928 0.11220 = 0.28638 0.01536 0.11602 0.01621 C37 1 1.250002 0.460790 0.696296 11.00000 0.18777 0.10492 = 0.28844 0.00996 0.11420 0.00825 AFIX 43 H37 2 1.235119 0.479294 0.707714 11.00000 -1.20000 AFIX 0 C38 1 1.183442 0.502782 0.938925 11.00000 0.22189 0.26720 = 0.30094 -0.05354 0.06657 0.01214 C39 1 1.139873 0.513128 0.940840 11.00000 0.21814 0.23285 = 0.28494 -0.05720 0.06550 0.00204 C40 1 1.083867 0.516510 0.940050 11.00000 0.21861 0.18177 = 0.25982 -0.04754 0.06547 0.00077 C41 1 1.066025 0.543829 0.958673 11.00000 0.22332 0.18172 = 0.26981 -0.05290 0.06940 -0.00055 AFIX 43 H41 2 1.090129 0.562093 0.970462 11.00000 -1.20000 AFIX 0 C42 1 1.012180 0.543773 0.959625 11.00000 0.21939 0.16164 = 0.26756 -0.04591 0.07020 -0.00002 AFIX 43 H42 2 0.998888 0.561947 0.972323 11.00000 -1.20000 AFIX 0 C43 1 0.978430 0.517249 0.942071 11.00000 0.21818 0.15210 = 0.24879 -0.03747 0.07002 -0.00113 AFIX 43 H43 2 0.941693 0.517518 0.943005 11.00000 -1.20000 AFIX 0 N44 3 0.994587 0.490934 0.923644 11.00000 0.20716 0.12578 = 0.21991 -0.00971 0.06704 0.00908 C45 1 1.045835 0.491140 0.922607 11.00000 0.21066 0.15731 = 0.22467 -0.02372 0.06060 0.00549 AFIX 43 H45 2 1.057497 0.472899 0.909163 11.00000 -1.20000 AFIX 0 RESI 9 CPP N1 3 0.714467 0.464203 0.599289 11.00000 0.18986 0.27793 = 0.25795 0.07758 0.02924 -0.04001 C2 1 0.760021 0.477776 0.590899 11.00000 0.19027 0.23997 = 0.24820 0.05428 0.04009 -0.02956 C3 1 0.765996 0.492636 0.559387 11.00000 0.20006 0.27125 = 0.26102 0.06853 0.04959 -0.02718 AFIX 43 H3 2 0.735954 0.494526 0.539065 11.00000 -1.20000 AFIX 0 C4 1 0.816543 0.504584 0.558274 11.00000 0.19903 0.27168 = 0.27346 0.06668 0.05773 -0.01658 AFIX 43 H4 2 0.821121 0.514809 0.536854 11.00000 -1.20000 AFIX 0 C5 1 0.861033 0.502036 0.587762 11.00000 0.19045 0.23425 = 0.27069 0.05658 0.06635 -0.00711 C6 1 0.854866 0.487657 0.619725 11.00000 0.17676 0.18817 = 0.25784 0.03810 0.05838 -0.00766 AFIX 43 H6 2 0.884799 0.486599 0.640189 11.00000 -1.20000 AFIX 0 C7 1 0.804473 0.474964 0.621151 11.00000 0.17556 0.18492 = 0.23905 0.03234 0.05382 -0.00776 C8 1 0.784771 0.458613 0.649234 11.00000 0.16767 0.14835 = 0.23367 0.01829 0.05011 -0.00258 C9 1 0.808537 0.448850 0.684387 11.00000 0.16019 0.12026 = 0.22538 0.00688 0.05250 0.00212 AFIX 43 H9 2 0.845838 0.453450 0.694865 11.00000 -1.20000 AFIX 0 C10 1 0.776877 0.432216 0.704049 11.00000 0.16342 0.12387 = 0.22374 0.00663 0.05214 -0.00176 C11 1 0.722383 0.425591 0.689100 11.00000 0.16163 0.13847 = 0.23562 0.02012 0.05006 -0.00723 AFIX 43 H11 2 0.701554 0.414222 0.702957 11.00000 -1.20000 AFIX 0 C12 1 0.697887 0.435294 0.654292 11.00000 0.17145 0.15504 = 0.23911 0.02356 0.04879 -0.00729 AFIX 43 H12 2 0.660509 0.430698 0.644095 11.00000 -1.20000 AFIX 0 C13 1 0.729106 0.451899 0.634572 11.00000 0.17114 0.18469 = 0.24587 0.03866 0.04482 -0.00842 C14 1 0.659855 0.464090 0.577833 11.00000 0.20586 0.35628 = 0.30954 0.13107 0.00597 -0.06847 C15 1 0.619734 0.481946 0.589133 11.00000 0.21312 0.38115 = 0.33108 0.13564 0.01237 -0.05857 AFIX 43 H15 2 0.629631 0.495690 0.610461 11.00000 -1.20000 AFIX 0 C16 1 0.564811 0.480398 0.570067 11.00000 0.22465 0.41562 = 0.36030 0.14961 -0.00605 -0.06247 C17 1 0.522840 0.497014 0.581849 11.00000 0.22902 0.44155 = 0.37794 0.14550 -0.00461 -0.05372 AFIX 43 H17 2 0.531720 0.511063 0.603002 11.00000 -1.20000 AFIX 0 C18 1 0.469785 0.493270 0.563422 11.00000 0.23787 0.44338 = 0.39168 0.16431 -0.01179 -0.06090 AFIX 43 H18 2 0.442459 0.504754 0.571972 11.00000 -1.20000 AFIX 0 C19 1 0.454847 0.472529 0.531757 11.00000 0.24400 0.43467 = 0.38183 0.17069 -0.01666 -0.07486 C20 1 0.400662 0.467552 0.511814 11.00000 0.25803 0.45559 = 0.40659 0.16524 -0.01752 -0.08432 AFIX 43 H20 2 0.372179 0.477942 0.520004 11.00000 -1.20000 AFIX 0 C21 1 0.388511 0.448040 0.480930 11.00000 0.26731 0.46951 = 0.41501 0.15524 -0.02322 -0.07637 AFIX 43 H21 2 0.351710 0.445484 0.467910 11.00000 -1.20000 AFIX 0 C22 1 0.428010 0.432094 0.468288 11.00000 0.25416 0.46529 = 0.41329 0.15359 -0.02844 -0.08113 AFIX 43 H22 2 0.418555 0.418876 0.446622 11.00000 -1.20000 AFIX 0 C23 1 0.483212 0.435357 0.487653 11.00000 0.25273 0.44635 = 0.38731 0.15005 -0.02631 -0.08283 C24 1 0.525428 0.418423 0.476293 11.00000 0.24920 0.45483 = 0.38239 0.13282 -0.03129 -0.09144 AFIX 43 H24 2 0.516668 0.404688 0.454938 11.00000 -1.20000 AFIX 0 C25 1 0.577985 0.421263 0.495040 11.00000 0.25423 0.45419 = 0.36812 0.11526 -0.02309 -0.08507 AFIX 43 H25 2 0.605289 0.409286 0.486871 11.00000 -1.20000 AFIX 0 C26 1 0.592484 0.441960 0.526721 11.00000 0.22988 0.42200 = 0.35130 0.13235 -0.01627 -0.08955 C27 1 0.647194 0.444388 0.546883 11.00000 0.22371 0.39235 = 0.31631 0.11782 0.00144 -0.08540 AFIX 43 H27 2 0.674877 0.432482 0.539048 11.00000 -1.20000 AFIX 0 C28 1 0.495903 0.455951 0.519166 11.00000 0.24653 0.42617 = 0.37574 0.16709 -0.01600 -0.08184 C29 1 0.551508 0.459698 0.538545 11.00000 0.23670 0.41377 = 0.35393 0.15280 -0.00873 -0.07785 C30 1 0.913773 0.513583 0.585315 11.00000 0.18720 0.22486 = 0.30656 0.07498 0.07870 0.00278 C31 1 0.959492 0.520901 0.585407 11.00000 0.18782 0.20987 = 0.35066 0.10121 0.09300 0.01385 C32 1 1.013615 0.529868 0.584174 11.00000 0.18623 0.18984 = 0.38330 0.11047 0.10534 0.02739 C33 1 1.023721 0.554680 0.559784 11.00000 0.19113 0.20826 = 0.40896 0.13160 0.11071 0.03411 AFIX 43 H33 2 0.994478 0.567210 0.544320 11.00000 -1.20000 AFIX 0 C34 1 1.076229 0.561100 0.558049 11.00000 0.19077 0.20844 = 0.41508 0.14253 0.11288 0.02976 AFIX 43 H34 2 1.083481 0.577613 0.541210 11.00000 -1.20000 AFIX 0 C35 1 1.117931 0.542901 0.581416 11.00000 0.18337 0.19469 = 0.39696 0.12626 0.12349 0.03113 AFIX 43 H35 2 1.154083 0.547556 0.580553 11.00000 -1.20000 AFIX 0 N36 3 1.109581 0.519201 0.605004 11.00000 0.17916 0.14970 = 0.36138 0.08502 0.12024 0.02749 C37 1 1.058951 0.513006 0.606488 11.00000 0.17880 0.15744 = 0.36276 0.09504 0.11562 0.02508 AFIX 43 H37 2 1.053250 0.496242 0.623607 11.00000 -1.20000 AFIX 0 C38 1 0.800391 0.422882 0.740687 11.00000 0.17271 0.10192 = 0.22046 0.00398 0.05587 0.00077 C39 1 0.814982 0.415335 0.771513 11.00000 0.17763 0.09934 = 0.21722 0.00280 0.05253 -0.00152 C40 1 0.831561 0.408702 0.808957 11.00000 0.18498 0.11154 = 0.21718 0.00435 0.05682 0.00141 C41 1 0.803624 0.383916 0.824271 11.00000 0.19056 0.11090 = 0.22114 0.00576 0.05392 -0.00292 AFIX 43 H41 2 0.774310 0.370644 0.809756 11.00000 -1.20000 AFIX 0 C42 1 0.818750 0.378721 0.860679 11.00000 0.20758 0.13027 = 0.22198 0.01049 0.05503 -0.00974 AFIX 43 H42 2 0.800200 0.361844 0.871577 11.00000 -1.20000 AFIX 0 C43 1 0.861568 0.398650 0.880987 11.00000 0.21517 0.13889 = 0.21680 0.01450 0.05199 -0.02037 AFIX 43 H43 2 0.871848 0.395181 0.906065 11.00000 -1.20000 AFIX 0 N44 3 0.888797 0.422327 0.866968 11.00000 0.21170 0.12587 = 0.21166 0.01116 0.04954 -0.01648 C45 1 0.874563 0.426987 0.831562 11.00000 0.19416 0.11923 = 0.21255 0.00837 0.05631 -0.00857 AFIX 43 H45 2 0.894707 0.443500 0.821437 11.00000 -1.20000 AFIX 0 RESI 10 CPP N1 3 1.088489 0.721076 0.801821 11.00000 0.16193 0.09055 = 0.29564 0.00358 0.07651 -0.00029 C2 1 1.116850 0.703853 0.780542 11.00000 0.16219 0.09348 = 0.29952 0.00868 0.07667 0.00944 C3 1 1.152848 0.717643 0.762586 11.00000 0.16574 0.10428 = 0.30864 0.01894 0.08007 0.01467 AFIX 43 H3 2 1.161255 0.742608 0.763655 11.00000 -1.20000 AFIX 0 C4 1 1.176230 0.694283 0.743099 11.00000 0.16220 0.11192 = 0.30686 0.01264 0.07635 0.01534 AFIX 43 H4 2 1.200923 0.703287 0.730698 11.00000 -1.20000 AFIX 0 C5 1 1.163749 0.657606 0.741565 11.00000 0.15895 0.11032 = 0.30091 0.01747 0.07141 0.02060 C6 1 1.127318 0.643713 0.759127 11.00000 0.15448 0.10379 = 0.29280 0.00927 0.06349 0.01642 AFIX 43 H6 2 1.118866 0.618752 0.757724 11.00000 -1.20000 AFIX 0 C7 1 1.103358 0.666785 0.778794 11.00000 0.15530 0.09499 = 0.29074 0.01022 0.06598 0.01055 C8 1 1.064931 0.661847 0.799905 11.00000 0.15100 0.08888 = 0.28386 0.00712 0.06361 0.00702 C9 1 1.035402 0.632659 0.807419 11.00000 0.16205 0.09630 = 0.27480 0.00511 0.06076 0.00276 AFIX 43 H9 2 1.040550 0.609335 0.798809 11.00000 -1.20000 AFIX 0 C10 1 0.998436 0.637828 0.827543 11.00000 0.16264 0.10297 = 0.27965 -0.00085 0.06489 0.00075 C11 1 0.992080 0.671750 0.841525 11.00000 0.16232 0.10324 = 0.28982 -0.00448 0.06781 -0.00693 AFIX 43 H11 2 0.967577 0.674704 0.855935 11.00000 -1.20000 AFIX 0 C12 1 1.020951 0.700880 0.834623 11.00000 0.15915 0.10057 = 0.29648 -0.00196 0.07210 0.00134 AFIX 43 H12 2 1.016455 0.723971 0.843980 11.00000 -1.20000 AFIX 0 C13 1 1.056902 0.695845 0.813646 11.00000 0.15755 0.09155 = 0.29566 0.00651 0.07403 0.00440 C14 1 1.084803 0.758693 0.807187 11.00000 0.15714 0.08903 = 0.27890 0.00606 0.06525 0.00314 C15 1 1.092869 0.772589 0.840923 11.00000 0.16590 0.10035 = 0.27766 0.00446 0.06164 0.00750 AFIX 43 H15 2 1.105582 0.757341 0.860991 11.00000 -1.20000 AFIX 0 C16 1 1.082470 0.809319 0.846125 11.00000 0.15648 0.09913 = 0.28172 0.00159 0.06567 0.00127 C17 1 1.086987 0.824398 0.880106 11.00000 0.17234 0.11002 = 0.28725 -0.00061 0.06883 -0.00426 AFIX 43 H17 2 1.099166 0.809658 0.900613 11.00000 -1.20000 AFIX 0 C18 1 1.074478 0.859206 0.884297 11.00000 0.18438 0.11222 = 0.29205 0.00114 0.07342 -0.00231 AFIX 43 H18 2 1.078218 0.868539 0.907566 11.00000 -1.20000 AFIX 0 C19 1 1.055747 0.882013 0.854150 11.00000 0.17573 0.11022 = 0.28797 -0.00314 0.07620 0.00080 C20 1 1.041273 0.918511 0.856827 11.00000 0.19137 0.11071 = 0.29426 -0.00372 0.07613 0.00120 AFIX 43 H20 2 1.044157 0.928739 0.879644 11.00000 -1.20000 AFIX 0 C21 1 1.023391 0.939015 0.827326 11.00000 0.17962 0.10490 = 0.29371 -0.00531 0.07343 0.00048 AFIX 43 H21 2 1.012991 0.963202 0.829999 11.00000 -1.20000 AFIX 0 C22 1 1.019761 0.926319 0.794079 11.00000 0.17215 0.10220 = 0.29132 -0.00163 0.07270 0.00770 AFIX 43 H22 2 1.007998 0.941799 0.774094 11.00000 -1.20000 AFIX 0 C23 1 1.033441 0.890040 0.788997 11.00000 0.15345 0.09870 = 0.28774 0.00125 0.07233 -0.00296 C24 1 1.030516 0.875547 0.754733 11.00000 0.15180 0.09692 = 0.28217 0.00550 0.06388 0.00433 AFIX 43 H24 2 1.020510 0.890609 0.734312 11.00000 -1.20000 AFIX 0 C25 1 1.041926 0.840346 0.751031 11.00000 0.15312 0.09824 = 0.27919 0.00329 0.06541 0.00607 AFIX 43 H25 2 1.039000 0.830898 0.727898 11.00000 -1.20000 AFIX 0 C26 1 1.058160 0.817348 0.781067 11.00000 0.15267 0.09929 = 0.28177 0.00561 0.06417 0.00567 C27 1 1.068477 0.780214 0.777415 11.00000 0.16352 0.10062 = 0.28057 0.00504 0.06178 0.00092 AFIX 43 H27 2 1.064126 0.770135 0.754380 11.00000 -1.20000 AFIX 0 C28 1 1.051192 0.867844 0.819622 11.00000 0.15249 0.10513 = 0.28584 0.00070 0.07100 -0.00461 C29 1 1.064487 0.831229 0.815695 11.00000 0.13609 0.09870 = 0.28098 0.00244 0.06590 -0.00339 C30 1 1.187739 0.634052 0.720913 11.00000 0.16106 0.11775 = 0.30872 0.01762 0.07792 0.02117 C31 1 1.204423 0.613547 0.702939 11.00000 0.16529 0.12553 = 0.31291 0.02153 0.08417 0.02866 C32 1 1.224039 0.588605 0.681197 11.00000 0.17364 0.11262 = 0.31379 0.02934 0.09717 0.02820 C33 1 1.269042 0.597288 0.668678 11.00000 0.18219 0.12596 = 0.33295 0.02567 0.10856 0.02139 AFIX 43 H33 2 1.287235 0.619599 0.674891 11.00000 -1.20000 AFIX 0 C34 1 1.286756 0.573031 0.647155 11.00000 0.18391 0.12947 = 0.34014 0.02729 0.11054 0.01933 AFIX 43 H34 2 1.316840 0.578394 0.637986 11.00000 -1.20000 AFIX 0 C35 1 1.259053 0.540489 0.639362 11.00000 0.18434 0.12350 = 0.33718 0.02134 0.12674 0.01880 AFIX 43 H35 2 1.271285 0.523603 0.624834 11.00000 -1.20000 AFIX 0 N36 3 1.216604 0.531871 0.651135 11.00000 0.17854 0.10901 = 0.32610 0.02429 0.12566 0.02023 C37 1 1.199421 0.555508 0.671677 11.00000 0.16564 0.11456 = 0.31369 0.02669 0.11011 0.02574 AFIX 43 H37 2 1.168947 0.549355 0.680145 11.00000 -1.20000 AFIX 0 C38 1 0.964625 0.608546 0.832750 11.00000 0.16705 0.10696 = 0.26146 0.00028 0.05530 -0.00701 C39 1 0.932661 0.588040 0.839552 11.00000 0.17252 0.12408 = 0.24231 0.00233 0.04686 -0.01473 C40 1 0.903253 0.559065 0.850366 11.00000 0.17006 0.12126 = 0.23828 0.00058 0.04498 -0.01490 C41 1 0.849894 0.564035 0.851788 11.00000 0.17495 0.12692 = 0.26214 0.00416 0.05522 -0.00928 AFIX 43 H41 2 0.832023 0.586276 0.844584 11.00000 -1.20000 AFIX 0 C42 1 0.823078 0.536201 0.863822 11.00000 0.17977 0.12514 = 0.27015 0.00484 0.06428 -0.01068 AFIX 43 H42 2 0.786817 0.538846 0.865352 11.00000 -1.20000 AFIX 0 C43 1 0.851129 0.504704 0.873418 11.00000 0.18688 0.11508 = 0.25485 -0.00403 0.05822 -0.01728 AFIX 43 H43 2 0.832749 0.485609 0.881581 11.00000 -1.20000 AFIX 0 N44 3 0.902148 0.498606 0.872254 11.00000 0.18771 0.11626 = 0.23662 -0.00109 0.06372 -0.01012 C45 1 0.927628 0.525702 0.860689 11.00000 0.17404 0.12209 = 0.23854 0.00681 0.05184 -0.00779 AFIX 43 H45 2 0.963853 0.522096 0.859445 11.00000 -1.20000 AFIX 0 RESI 11 BF4 B1 6 0.715036 0.275353 0.560768 11.00000 0.37859 0.35066 = 0.35914 -0.02304 0.15471 -0.01948 F2 5 0.688330 0.292777 0.529846 11.00000 0.47661 0.43185 = 0.41080 0.00561 0.14391 0.01217 F3 5 0.723785 0.242021 0.546024 11.00000 0.46294 0.39567 = 0.43398 -0.05085 0.15091 -0.00683 F4 5 0.683937 0.275332 0.586258 11.00000 0.31025 0.27693 = 0.32468 -0.02022 0.09478 -0.00811 F5 5 0.766695 0.288518 0.565353 11.00000 0.40536 0.37721 = 0.48362 -0.02571 0.14928 -0.03836 RESI 12 BF4 B1 6 1.024682 0.440782 0.830267 11.00000 0.49981 0.30699 = 0.31622 -0.01489 0.18335 -0.00597 F2 5 1.043528 0.447022 0.800803 11.00000 0.48116 0.23706 = 0.29950 -0.05138 0.16948 -0.04108 F3 5 0.997909 0.408597 0.825956 11.00000 0.50112 0.31659 = 0.27840 -0.01433 0.18302 -0.01135 F4 5 1.063640 0.440927 0.861959 11.00000 0.52746 0.27551 = 0.32590 -0.02704 0.16640 0.00804 F5 5 0.994017 0.468848 0.836711 11.00000 0.54673 0.36297 = 0.35851 -0.02326 0.18682 0.04170 RESI 13 BF4 B1 6 0.848646 0.440840 0.957300 11.00000 0.37699 0.29136 = 0.38469 -0.00728 0.16105 0.02514 F2 5 0.878957 0.409478 0.967358 11.00000 0.34966 0.26070 = 0.33406 -0.04882 0.11764 -0.00242 F3 5 0.818728 0.444076 0.982236 11.00000 0.34121 0.32631 = 0.36828 -0.00342 0.14218 0.02513 F4 5 0.813731 0.441225 0.924074 11.00000 0.40733 0.30292 = 0.38541 0.00025 0.14533 0.02847 F5 5 0.882297 0.471197 0.957607 11.00000 0.42156 0.31461 = 0.44768 0.00215 0.18111 0.00210 RESI 14 BF4 B1 6 0.362981 0.290775 0.978051 11.00000 0.41246 0.36182 = 0.40222 0.05777 0.16982 0.02112 F2 5 0.328432 0.296337 0.998431 11.00000 0.39952 0.27953 = 0.37214 0.06360 0.15552 0.00720 F3 5 0.339048 0.300289 0.943835 11.00000 0.35693 0.41322 = 0.39678 0.07112 0.18830 0.03593 F4 5 0.414131 0.304223 0.988861 11.00000 0.41161 0.39332 = 0.48250 0.06390 0.15206 0.00793 F5 5 0.373910 0.254800 0.974870 11.00000 0.46845 0.37474 = 0.44702 0.04463 0.18145 0.03538 RESI 15 BF4 B1 6 1.106805 0.506557 0.714448 11.00000 0.26721 0.20216 = 0.46182 0.05328 0.19762 0.02785 F2 5 1.090261 0.536775 0.695064 11.00000 0.26301 0.22290 = 0.49672 0.08188 0.22637 0.04283 F3 5 1.073107 0.496716 0.734750 11.00000 0.22495 0.10753 = 0.39805 0.01509 0.15059 0.01647 F4 5 1.160150 0.508096 0.733241 11.00000 0.26296 0.24325 = 0.50963 0.05847 0.18097 0.02313 F5 5 1.105811 0.480164 0.689508 11.00000 0.32896 0.24478 = 0.47875 0.02441 0.20899 0.03359 RESI 16 BF4 B1 6 0.522542 0.316727 0.832463 11.00000 0.35417 0.34572 = 0.32740 0.01415 0.14818 -0.00067 F2 5 0.495619 0.287663 0.842201 11.00000 0.35630 0.35713 = 0.34132 0.02689 0.15154 -0.00338 F3 5 0.491314 0.347616 0.829005 11.00000 0.32879 0.34472 = 0.29217 -0.00214 0.11752 -0.00899 F4 5 0.569683 0.319748 0.860398 11.00000 0.38023 0.36491 = 0.35834 0.01130 0.11568 0.00109 F5 5 0.538105 0.310598 0.801087 11.00000 0.36955 0.27348 = 0.32997 0.02064 0.16491 -0.01154 RESI 17 BF4 B1 6 0.604741 0.250724 0.703630 11.00000 0.25603 0.20953 = 0.34902 -0.03598 0.14214 -0.05023 F2 5 0.590372 0.219775 0.684405 11.00000 0.24867 0.22348 = 0.37103 -0.04730 0.14271 -0.05888 F3 5 0.603528 0.278295 0.681121 11.00000 0.32894 0.21893 = 0.34225 -0.02882 0.15512 -0.04311 F4 5 0.660677 0.250554 0.721553 11.00000 0.26753 0.25408 = 0.39641 -0.06592 0.13830 -0.04623 F5 5 0.576924 0.259456 0.728131 11.00000 0.22476 0.14961 = 0.31585 -0.00253 0.10820 -0.02822 RESI 0 HKLF 4 REM sol_a.res in P2(1)/c REM R1 = 0.1520 for 11487 Fo > 4sig(Fo) and 0.1964 for all 21294 data REM 3592 parameters refined using 8052 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.456, deepest hole -0.678, 1-sigma level 0.116 Q1 1 0.6817 0.2709 0.6638 11.00000 0.05 1.46 Q2 1 0.4247 0.3182 0.8977 11.00000 0.05 1.10 Q3 1 0.4428 0.2998 0.9373 11.00000 0.05 1.07 Q4 1 1.1596 0.4866 0.6025 11.00000 0.05 0.98 Q5 1 1.1789 0.4890 0.6702 11.00000 0.05 0.90 Q6 1 0.4549 0.3001 0.9066 11.00000 0.05 0.90 Q7 1 0.9437 0.4578 0.9280 11.00000 0.05 0.88 Q8 1 0.8982 0.4591 0.8806 11.00000 0.05 0.84 Q9 1 0.9276 0.4564 0.8575 11.00000 0.05 0.82 Q10 1 0.4389 0.3002 0.8723 11.00000 0.05 0.78 Q11 1 0.7772 0.2784 0.5395 11.00000 0.05 0.77 Q12 1 0.3689 0.3328 0.9717 11.00000 0.05 0.59 Q13 1 1.0795 0.5033 0.6898 11.00000 0.05 0.56 Q14 1 0.7319 0.3197 0.5596 11.00000 0.05 0.55 Q15 1 0.3870 0.3004 1.0157 11.00000 0.05 0.55 Q16 1 0.3297 0.2499 0.8655 11.00000 0.05 0.53 Q17 1 0.5905 0.2526 0.6906 11.00000 0.05 0.51 Q18 1 0.8221 0.2802 0.8787 11.00000 0.05 0.51 Q19 1 0.8340 0.4645 0.8645 11.00000 0.05 0.47 Q20 1 1.0785 0.4313 0.5980 11.00000 0.05 0.47 Q21 1 0.5208 0.4104 0.9601 11.00000 0.05 0.47 Q22 1 1.0854 0.2364 0.7929 11.00000 0.05 0.47 Q23 1 0.9728 0.4519 0.8001 11.00000 0.05 0.45 Q24 1 0.7926 0.4649 0.6305 11.00000 0.05 0.44 Q25 1 0.6409 0.4598 0.5610 11.00000 0.05 0.43 Q26 1 0.3328 0.2834 0.9553 11.00000 0.05 0.43 Q27 1 0.7227 0.2854 0.5611 11.00000 0.05 0.42 Q28 1 0.6316 0.2676 0.6948 11.00000 0.05 0.41 Q29 1 0.5378 -0.1166 0.8013 11.00000 0.05 0.41 Q30 1 0.7155 0.4497 0.6351 11.00000 0.05 0.40 Q31 1 0.5899 0.5208 0.8013 11.00000 0.05 0.40 Q32 1 0.4142 0.2848 0.9834 11.00000 0.05 0.39 Q33 1 0.5584 0.2728 0.6004 11.00000 0.05 0.39 Q34 1 0.8194 0.4109 0.9620 11.00000 0.05 0.38 Q35 1 0.2170 0.3124 0.6295 11.00000 0.05 0.38 Q36 1 0.1679 0.3098 0.5826 11.00000 0.05 0.38 Q37 1 0.8399 0.4174 0.7849 11.00000 0.05 0.38 Q38 1 0.5296 0.4683 0.5453 11.00000 0.05 0.38 Q39 1 0.5699 -0.0584 0.7874 11.00000 0.05 0.38 Q40 1 1.0698 0.8221 0.8216 11.00000 0.05 0.37 ; _shelx_res_checksum 43754 _shelx_hkl_file ; 0 0 1 3.21 0.26 0 0 -1 3.81 0.22 0 0 2 209.10 8.13 0 0 -2 198.71 7.70 0 0 3 0.91 0.43 0 0 3 0.29 0.70 0 0 -3 0.48 0.46 0 0 -3 -0.17 0.65 0 0 4 777.51 30.01 0 0 4 800.30 30.95 0 0 -4 789.51 30.47 0 0 -4 803.42 31.04 0 0 5 0.70 1.13 0 0 5 1.01 0.74 0 0 -5 -0.31 1.06 0 0 -5 -2.09 0.77 0 0 6 126.26 5.11 0 0 6 108.00 4.56 0 0 -6 116.81 4.92 0 0 -6 121.41 4.92 0 0 7 -1.22 1.46 0 0 7 -0.29 1.08 0 0 -7 1.34 1.10 0 0 -7 -2.90 1.56 0 0 8 187.46 7.51 0 0 8 187.89 7.68 0 0 -8 182.76 7.34 0 0 -8 184.15 7.60 0 0 9 -1.85 1.56 0 0 9 -1.54 1.20 0 0 -9 1.92 1.78 0 0 -9 -0.67 1.22 0 0 10 1357.83 52.59 0 0 10 1366.23 52.83 0 0 -10 1336.24 51.67 0 0 -10 1432.20 55.49 0 0 11 1.90 1.37 0 0 11 2.71 1.78 0 0 -11 1.78 1.37 0 0 -11 -1.06 1.80 0 0 12 117.45 5.33 0 0 12 107.83 4.75 0 0 -12 104.88 4.61 0 0 -12 98.00 4.85 0 0 13 1.15 1.90 0 0 13 1.54 1.42 0 0 -13 0.26 1.49 0 0 -13 -3.77 2.21 0 0 14 27.30 2.45 0 0 14 28.62 2.09 0 0 -14 20.85 2.69 0 0 -14 25.50 2.06 0 0 15 1.54 1.54 0 0 15 2.69 2.04 0 0 -15 0.34 1.51 0 0 -15 0.10 2.23 0 0 16 6.84 2.21 0 0 16 8.42 1.70 0 0 -16 7.89 1.58 0 0 -16 4.94 2.30 0 0 17 -2.81 1.99 0 0 17 -1.01 1.49 0 0 -17 2.16 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5.61 3.12 0 13 -22 2.38 2.35 0 -13 23 0.91 2.14 0 -13 23 1.90 2.81 0 13 -23 3.26 2.30 0 13 -23 2.30 3.29 0 -13 24 3.62 2.78 0 -13 24 2.90 2.21 0 13 -24 -1.99 3.24 0 13 -24 4.03 2.45 0 -13 25 2.64 2.28 0 -13 25 3.07 2.76 0 13 -25 1.51 2.47 0 13 -25 -0.98 3.19 0 -13 26 3.41 2.59 0 -13 26 0.84 2.35 0 13 -26 -1.94 3.24 0 13 -26 0.48 2.45 0 -13 27 3.19 2.47 0 -13 27 0.19 2.45 0 13 -27 0.82 2.69 0 13 -27 4.85 3.29 0 -13 28 1.22 2.57 0 -13 28 0.38 2.64 0 13 -28 1.75 3.55 0 13 -28 -3.24 2.71 0 -14 0 36.68 2.59 0 14 0 37.74 3.43 0 -14 1 5.54 2.42 0 -14 1 6.14 1.78 0 14 -1 3.43 1.90 0 -14 2 2.30 1.68 0 -14 2 2.64 2.42 0 -14 -2 2.88 2.16 0 -14 -2 0.82 1.56 0 14 2 2.21 2.57 0 14 2 1.80 1.80 0 14 -2 2.28 2.40 0 14 -2 2.85 1.94 0 -14 3 11.23 2.59 0 -14 3 11.37 1.90 0 -14 -3 14.49 1.75 0 -14 -3 11.59 2.26 0 14 3 17.27 2.66 0 14 3 12.98 1.92 0 14 -3 12.62 2.11 0 14 -3 7.96 2.61 0 -14 4 19.26 2.81 0 -14 4 16.36 2.11 0 -14 -4 17.44 1.75 0 -14 -4 24.35 2.47 0 14 4 17.08 2.61 0 14 4 16.53 1.92 0 14 -4 23.41 3.07 0 14 -4 18.04 2.30 0 -14 5 7.84 2.42 0 -14 5 7.77 1.82 0 -14 -5 8.92 1.49 0 -14 -5 7.70 2.04 0 14 5 6.05 1.73 0 14 5 2.71 2.33 0 14 -5 9.84 2.09 0 14 -5 12.67 2.85 0 -14 6 4.08 1.85 0 -14 6 5.06 2.47 0 -14 -6 4.10 1.25 0 -14 -6 3.05 1.94 0 14 6 5.01 1.68 0 14 6 5.95 2.21 0 14 -6 2.78 1.97 0 14 -6 0.38 2.54 0 -14 7 9.09 2.02 0 -14 7 12.95 2.57 0 -14 -7 10.68 1.32 0 -14 -7 8.06 1.87 0 14 7 7.48 1.66 0 14 7 4.20 2.14 0 14 -7 6.48 2.09 0 14 -7 9.28 2.76 0 -14 8 -0.22 2.16 0 -14 8 2.88 1.61 0 -14 -8 1.92 1.18 0 -14 -8 3.14 1.63 0 14 8 1.73 1.44 0 14 8 3.07 2.09 0 14 -8 6.29 1.85 0 14 -8 10.08 2.59 0 -14 9 162.87 7.60 0 -14 9 186.57 8.04 0 -14 -9 179.56 7.27 0 -14 -9 176.11 7.32 0 14 9 172.18 7.44 0 14 9 161.62 6.67 0 -14 10 36.54 2.71 0 -14 10 31.95 3.21 0 -14 -10 37.02 2.16 0 -14 -10 42.63 2.14 0 14 10 41.72 2.71 0 14 10 40.85 2.33 0 14 -10 36.15 3.53 0 14 -10 39.44 2.95 0 -14 11 4.87 1.68 0 -14 11 8.35 2.52 0 -14 -11 8.25 0.91 0 -14 -11 8.68 1.20 0 14 11 8.11 1.56 0 14 11 8.44 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3 19.65 2.85 -4 12 -3 24.30 2.78 -4 12 -3 18.78 2.23 4 -12 4 365.61 14.75 4 -12 4 343.78 14.03 -4 -12 -4 392.48 15.95 -4 -12 -4 373.04 14.78 4 12 4 391.52 15.88 4 12 4 380.72 15.16 -4 12 -4 333.94 13.82 -4 12 -4 359.61 14.59 4 -12 5 22.26 2.59 4 -12 5 24.97 2.42 -4 -12 -5 23.13 1.87 -4 -12 -5 24.78 2.90 4 12 5 24.69 2.18 4 12 5 25.81 2.83 -4 12 -5 19.41 2.81 -4 12 -5 24.42 2.57 4 -12 6 150.80 6.93 4 -12 6 160.92 7.10 -4 -12 -6 155.02 6.45 -4 -12 -6 148.47 6.81 4 12 6 142.50 6.21 4 12 6 161.33 7.17 4 -12 7 1.32 2.04 4 -12 7 1.70 1.73 -4 -12 -7 2.42 1.25 -4 -12 -7 1.18 2.14 4 12 7 1.39 1.58 4 12 7 0.82 2.02 -4 12 -7 -1.73 1.90 -4 12 -7 1.18 2.11 4 -12 8 273.49 11.52 4 -12 8 261.01 10.87 -4 -12 -8 256.69 10.77 -4 -12 -8 277.56 11.06 4 12 8 249.02 10.17 4 12 8 280.92 11.47 -4 12 -8 267.25 11.16 -4 12 -8 275.88 11.71 4 -12 9 2.54 2.18 4 -12 9 0.91 1.85 -4 -12 -9 2.21 1.22 -4 -12 -9 0.94 2.18 4 12 9 4.27 1.78 4 12 9 1.87 1.51 -4 12 -9 5.25 1.94 -4 12 -9 -0.74 2.16 4 -12 10 2.78 2.16 4 -12 10 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0.00 8 3 26 -0.06 0.00 -16 7 26 3.10 0.00 7 7 26 -5.16 0.00 7 8 26 -1.82 0.00 -15 10 26 -0.50 0.00 6 10 26 -4.02 0.00 -14 12 26 -1.43 0.00 5 12 26 3.42 0.00 4 13 26 7.15 0.00 -13 14 26 0.29 0.00 3 14 26 3.29 0.00 4 14 26 4.51 0.00 -12 15 26 -4.36 0.00 -8 15 26 -4.50 0.00 -7 15 26 3.40 0.00 1 15 26 -8.92 0.00 3 15 26 -1.23 0.00 -11 16 26 -1.96 0.00 -5 16 26 -5.27 0.00 -4 16 26 4.52 0.00 -3 16 26 -3.93 0.00 -2 16 26 -2.73 0.00 2 16 26 -1.99 0.00 -10 17 26 -0.41 0.00 1 17 26 -1.78 0.00 -8 18 26 -2.35 0.00 -1 18 26 -2.34 0.00 -5 19 26 -1.37 0.00 -4 19 26 -1.49 0.00 -16 1 27 -4.20 0.00 7 1 27 -2.12 0.00 -16 2 27 -4.86 0.00 7 2 27 0.95 0.00 -16 3 27 0.12 0.00 -16 4 27 -3.96 0.00 -5 5 27 -5.12 0.00 6 6 27 3.51 0.00 -15 7 27 -4.71 0.00 6 7 27 3.46 0.00 -15 8 27 0.33 0.00 5 9 27 -3.25 0.00 -14 10 27 4.55 0.00 5 10 27 -6.38 0.00 -13 12 27 7.95 0.00 4 12 27 -4.05 0.00 -12 13 27 1.11 0.00 3 13 27 -6.03 0.00 -8 14 27 1.20 0.00 1 14 27 -0.74 0.00 2 14 27 -4.08 0.00 -5 15 27 -0.68 0.00 -4 15 27 -0.61 0.00 -3 15 27 4.53 0.00 -2 15 27 4.17 0.00 -1 15 27 6.81 0.00 1 15 27 -7.19 0.00 -9 16 27 7.98 0.00 0 16 27 -2.27 0.00 -8 17 27 -3.44 0.00 -7 17 27 -4.08 0.00 -6 17 27 -3.92 0.00 -3 17 27 1.13 0.00 -2 17 27 0.18 0.00 -10 0 28 -5.09 0.00 6 0 28 -1.30 0.00 -15 3 28 3.34 0.00 -15 4 28 -1.92 0.00 -15 5 28 -2.34 0.00 5 5 28 1.37 0.00 5 6 28 -0.06 0.00 -14 8 28 -8.72 0.00 4 9 28 -0.76 0.00 -13 10 28 -1.39 0.00 3 11 28 -5.71 0.00 -12 12 28 3.22 0.00 2 12 28 3.87 0.00 -11 13 28 -4.63 0.00 -8 13 28 3.13 0.00 1 13 28 -6.23 0.00 -10 14 28 -4.41 0.00 -6 14 28 5.85 0.00 -5 14 28 -0.76 0.00 -4 14 28 -7.66 0.00 -3 14 28 5.86 0.00 -2 14 28 3.37 0.00 -1 14 28 -1.05 0.00 0 14 28 -2.23 0.00 -9 15 28 -2.56 0.00 -8 15 28 5.16 0.00 -2 15 28 -2.35 0.00 -1 15 28 0.35 0.00 -6 16 28 -1.65 0.00 -5 16 28 7.16 0.00 -4 16 28 5.79 0.00 -3 16 28 -4.45 0.00 -14 3 29 -1.42 0.00 4 3 29 -5.73 0.00 -14 4 29 -4.94 0.00 4 4 29 -2.60 0.00 -14 5 29 10.73 0.00 4 5 29 3.24 0.00 -13 7 29 3.89 0.00 3 7 29 0.40 0.00 -13 8 29 2.83 0.00 3 8 29 -2.02 0.00 -12 9 29 -0.49 0.00 2 9 29 0.78 0.00 -12 10 29 -3.87 0.00 2 10 29 -3.01 0.00 -11 11 29 1.65 0.00 1 11 29 -1.90 0.00 -10 12 29 -1.14 0.00 -8 12 29 -0.45 0.00 0 12 29 0.87 0.00 -9 13 29 6.15 0.00 -8 13 29 4.03 0.00 -6 13 29 -7.50 0.00 -5 13 29 -5.85 0.00 -2 13 29 7.27 0.00 -1 13 29 3.61 0.00 -7 14 29 0.54 0.00 -6 14 29 0.09 0.00 -5 14 29 -1.18 0.00 -4 14 29 -1.12 0.00 -3 14 29 4.05 0.00 -13 0 30 3.31 0.00 -9 0 30 2.01 0.00 3 0 30 1.84 0.00 -13 1 30 -1.02 0.00 3 1 30 4.87 0.00 -13 2 30 8.04 0.00 3 2 30 -0.08 0.00 -13 3 30 -5.65 0.00 -13 4 30 -2.91 0.00 2 5 30 -0.80 0.00 -12 6 30 -1.74 0.00 2 6 30 3.35 0.00 -12 7 30 1.79 0.00 1 7 30 -3.73 0.00 -11 8 30 -0.67 0.00 1 8 30 -2.76 0.00 -11 9 30 -2.55 0.00 0 9 30 -5.37 0.00 -10 10 30 6.23 0.00 -5 10 30 3.83 0.00 -1 10 30 5.53 0.00 -9 11 30 2.15 0.00 -8 11 30 -5.90 0.00 -2 11 30 0.82 0.00 -7 12 30 -2.25 0.00 -6 12 30 -1.37 0.00 -5 12 30 -1.19 0.00 -4 12 30 6.31 0.00 -3 12 30 -0.99 0.00 -12 1 31 -2.87 0.00 1 1 31 3.85 0.00 1 2 31 3.32 0.00 -11 3 31 -0.30 0.00 1 3 31 -1.67 0.00 -11 4 31 5.94 0.00 0 4 31 -0.16 0.00 -11 5 31 -1.35 0.00 0 5 31 1.94 0.00 -10 6 31 3.13 0.00 -1 6 31 2.84 0.00 0 6 31 -0.33 0.00 -10 7 31 -2.02 0.00 -9 7 31 4.07 0.00 -1 7 31 -5.76 0.00 -9 8 31 -1.79 0.00 -8 8 31 4.90 0.00 -2 8 31 4.72 0.00 -8 9 31 -0.81 0.00 -7 9 31 -3.89 0.00 -6 9 31 -4.17 0.00 -5 9 31 1.21 0.00 -4 9 31 2.55 0.00 -3 9 31 -1.37 0.00 -6 10 31 -0.36 0.00 -5 10 31 3.48 0.00 -10 0 32 6.60 0.00 -9 0 32 -3.98 0.00 -8 0 32 -3.27 0.00 -2 0 32 -2.11 0.00 -1 0 32 1.86 0.00 -9 1 32 -3.60 0.00 -2 1 32 -6.17 0.00 -9 2 32 -1.99 0.00 -2 2 32 -2.81 0.00 -9 3 32 -5.12 0.00 -8 3 32 0.11 0.00 -3 3 32 -2.63 0.00 -2 3 32 -0.97 0.00 -9 4 32 -0.39 0.00 -8 4 32 -5.15 0.00 -7 4 32 -0.53 0.00 -4 4 32 2.80 0.00 -3 4 32 1.09 0.00 -2 4 32 -2.72 0.00 -8 5 32 -3.51 0.00 -7 5 32 1.46 0.00 -6 5 32 5.34 0.00 -5 5 32 -0.03 0.00 -4 5 32 -8.57 0.00 -3 5 32 -0.30 0.00 -7 6 32 -5.07 0.00 -6 6 32 0.57 0.00 -5 6 32 4.32 0.00 -4 6 32 -1.50 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 10719) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.001 -0.006 0.004 13115 2771 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta -7 5 1 7.856 -2 13 1 9.141 8 13 1 12.336 7 0 2 7.681 -7 5 2 7.780 -6 8 2 8.112 -5 10 2 8.474 -7 5 3 7.763 7 0 4 8.349 7 1 4 8.377 -9 2 4 9.073 -7 10 4 9.824 3 16 5 12.170 6 0 8 9.243 -1 7 9 7.618 0 7 9 7.763 -7 0 10 8.518 -1 7 10 8.152 -1 6 11 8.346 0 6 11 8.523 5 0 12 10.740 -6 0 14 9.902 4 0 14 11.335 -5 0 16 10.756 3 0 16 12.087 -3 2 16 10.593 -4 0 18 11.867 1 0 18 12.578 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL cd248d P 21/c R = 0.26 CELL 25.5800 37.1300 38.8800 90.00 105.15 90.00 SPGR P21/c # Solvent Accessible Volume = 13122 # Electrons Found in S.A.V. = 2771 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.284 0.009 0.704 ! 2.61 eA-3 C102 0.328 0.637 0.253 ! 2.24 eA-3 C103 0.829 0.608 0.239 ! 2.22 eA-3 C104 0.226 0.250 0.288 ! 2.20 eA-3 Q105 0.765 0.203 0.027 ! 1.94 eA-3 C106 0.157 0.919 0.325 ! 1.78 eA-3 C107 0.257 0.015 0.029 ! 1.78 eA-3 Q108 0.681 0.227 0.167 ! 1.77 eA-3 C109 0.219 0.397 0.345 ! 1.76 eA-3 C110 0.220 0.012 0.067 ! 1.74 eA-3 C111 0.305 0.657 0.150 ! 1.72 eA-3 C112 0.220 0.288 0.180 ! 1.71 eA-3 C113 0.717 0.954 0.184 ! 1.70 eA-3 C114 0.671 0.385 0.852 ! 1.70 eA-3 C115 0.725 0.901 0.154 ! 1.69 eA-3 C116 0.196 0.203 0.672 ! 1.69 eA-3 C117 0.132 0.076 0.262 ! 1.69 eA-3 C118 0.368 0.668 0.239 ! 1.67 eA-3 C119 0.319 0.858 0.640 ! 1.66 eA-3 C120 0.196 0.863 0.436 ! 1.63 eA-3 C121 0.305 0.064 0.841 ! 1.62 eA-3 C122 0.319 0.145 0.631 ! 1.58 eA-3 C123 0.869 0.940 0.446 ! 1.56 eA-3 C124 0.156 0.780 0.429 ! 1.55 eA-3 C125 0.210 0.957 0.326 ! 1.54 eA-3 C126 0.181 0.954 0.320 ! 1.51 eA-3 C127 0.202 0.414 0.369 ! 1.51 eA-3 C128 0.711 0.983 0.923 ! 1.49 eA-3 C129 0.296 0.540 0.076 ! 1.48 eA-3 C130 0.289 0.540 0.203 ! 1.47 eA-3 C131 0.703 0.891 0.339 ! 1.46 eA-3 C132 0.642 0.834 0.379 ! 1.45 eA-3 C133 0.210 0.361 0.344 ! 1.44 eA-3 C134 0.320 0.559 0.049 ! 1.43 eA-3 C135 0.578 0.660 0.480 ! 1.43 eA-3 Q136 0.578 0.821 0.600 ! 1.43 eA-3 C137 0.642 0.931 0.150 ! 1.42 eA-3 C138 0.823 0.601 0.123 ! 1.41 eA-3 C139 0.843 0.117 0.575 ! 1.35 eA-3 C140 0.860 0.389 0.093 ! 1.33 eA-3 C141 0.180 0.398 0.907 ! 1.29 eA-3 Q142 0.734 0.165 0.053 ! 1.29 eA-3 Q143 0.171 0.495 0.590 ! 1.28 eA-3 C144 0.931 0.314 0.351 ! 1.25 eA-3 C145 0.807 0.579 0.159 ! 1.22 eA-3 Q146 0.446 0.203 0.436 ! 1.21 eA-3 C147 0.790 0.648 0.022 ! 1.21 eA-3 C148 0.223 0.234 0.406 ! 1.19 eA-3 C149 0.718 0.619 0.444 ! 1.19 eA-3 C150 0.304 0.777 0.191 ! 1.18 eA-3 C151 0.665 0.313 0.311 ! 1.18 eA-3 C152 0.860 0.084 0.026 ! 1.17 eA-3 Q153 0.807 0.513 0.357 ! 1.13 eA-3 Q154 0.351 0.780 0.875 ! 1.13 eA-3 Q155 0.945 0.039 0.432 ! 1.13 eA-3 C156 0.517 0.463 0.106 ! 1.12 eA-3 C157 0.655 0.359 0.410 ! 1.11 eA-3 C158 0.345 0.641 0.590 ! 1.11 eA-3 C159 0.775 0.559 0.443 ! 1.11 eA-3 C160 0.115 0.975 0.324 ! 1.10 eA-3 Q161 0.338 0.737 0.377 ! 1.10 eA-3 C162 0.383 0.763 0.184 ! 1.10 eA-3 C163 0.983 0.342 0.360 ! 1.10 eA-3 C164 0.048 0.891 0.144 ! 1.08 eA-3 C165 0.516 0.436 0.138 ! 1.08 eA-3 Q166 0.070 0.541 0.144 ! 1.02 eA-3 Q167 0.103 0.539 0.114 ! 1.00 eA-3 C168 0.195 0.297 0.446 ! 0.99 eA-3 C169 0.077 0.530 0.859 ! 0.99 eA-3 C170 0.220 0.369 0.000 ! 0.99 eA-3 C171 0.406 0.775 0.159 ! 0.96 eA-3 C172 0.226 0.884 0.948 ! 0.95 eA-3 Q173 0.820 0.516 0.322 ! 0.95 eA-3 C174 0.804 0.359 0.411 ! 0.95 eA-3 C175 0.562 0.460 0.149 ! 0.93 eA-3 C176 0.720 0.889 0.010 ! 0.93 eA-3 C177 0.211 0.275 0.464 ! 0.93 eA-3 C178 0.789 0.788 0.042 ! 0.92 eA-3 C179 0.048 0.113 0.886 ! 0.92 eA-3 Q180 0.810 0.391 0.948 ! 0.92 eA-3 C181 0.257 0.866 0.487 ! 0.90 eA-3 C182 0.173 0.604 0.463 ! 0.90 eA-3 Q183 0.437 0.205 0.367 ! 0.89 eA-3 C184 0.149 0.419 0.503 ! 0.88 eA-3 C185 0.759 0.034 0.942 ! 0.88 eA-3 C186 0.736 0.163 0.916 ! 0.88 eA-3 C187 0.764 0.482 0.444 ! 0.88 eA-3 C188 0.710 0.340 0.028 ! 0.88 eA-3 C189 0.729 0.867 0.483 ! 0.85 eA-3 C190 0.289 0.880 0.982 ! 0.84 eA-3 Q191 0.055 0.515 0.106 ! 0.84 eA-3 Q192 0.476 0.306 0.912 ! 0.84 eA-3 Q193 0.438 0.211 0.399 ! 0.83 eA-3 C194 0.234 0.623 0.502 ! 0.80 eA-3 C195 0.842 0.517 0.472 ! 0.80 eA-3 C196 0.149 0.842 0.116 ! 0.79 eA-3 Q197 0.047 0.564 0.488 ! 0.78 eA-3 Q198 0.359 0.168 0.473 ! 0.75 eA-3 C199 0.163 0.073 0.971 ! 0.75 eA-3 ) ; _shelx_fab_checksum 34108 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1_1 Pd 0.44270(9) 0.29582(6) 0.90423(6) 0.1984(10) Uani 1 1 d . U . . . Pd2_1 Pd 0.67586(7) 0.27356(4) 0.62983(5) 0.1546(8) Uani 1 1 d . U . . . N1_2 N 0.5957(5) 0.0370(3) 0.7972(4) 0.201(5) Uani 1 1 d D U . . . C2_2 C 0.5658(6) 0.0620(3) 0.8110(4) 0.204(5) Uani 1 1 d D U . . . C3_2 C 0.5313(6) 0.0557(4) 0.8325(5) 0.210(6) Uani 1 1 d D U . . . H3_2 H 0.5276 0.0324 0.8416 0.252 Uiso 1 1 calc R U . . . C4_2 C 0.5025(7) 0.0847(4) 0.8402(5) 0.205(6) Uani 1 1 d D U . . . H4_2 H 0.4786 0.0814 0.8550 0.246 Uiso 1 1 calc R U . . . C5_2 C 0.5081(6) 0.1188(4) 0.8267(4) 0.201(6) Uani 1 1 d D U . . . C6_2 C 0.5431(6) 0.1252(3) 0.8053(5) 0.195(6) Uani 1 1 d D U . . . H6_2 H 0.5469 0.1487 0.7965 0.234 Uiso 1 1 calc R U . . . C7_2 C 0.5725(6) 0.0964(3) 0.7972(4) 0.203(5) Uani 1 1 d D U . . . C8_2 C 0.6083(6) 0.0920(3) 0.7745(4) 0.204(5) Uani 1 1 d D U . . . C9_2 C 0.6299(7) 0.1156(4) 0.7541(5) 0.206(6) Uani 1 1 d D U . . . H9_2 H 0.6210 0.1405 0.7532 0.247 Uiso 1 1 calc R U . . . C10_2 C 0.6648(6) 0.1023(4) 0.7349(4) 0.204(6) Uani 1 1 d D U . . . C11_2 C 0.6774(7) 0.0656(4) 0.7354(5) 0.207(6) Uani 1 1 d D U . . . H11_2 H 0.7008 0.0569 0.7219 0.248 Uiso 1 1 calc R U . . . C12_2 C 0.6560(7) 0.0417(4) 0.7554(5) 0.207(6) Uani 1 1 d D U . . . H12_2 H 0.6644 0.0167 0.7557 0.249 Uiso 1 1 calc R U . . . C13_2 C 0.6220(6) 0.0549(3) 0.7751(4) 0.206(6) Uani 1 1 d D U . . . C14_2 C 0.5907(6) -0.0009(3) 0.8013(5) 0.203(6) Uani 1 1 d D U . . . C15_2 C 0.5748(7) -0.0227(4) 0.7716(5) 0.199(6) Uani 1 1 d D U . . . H15_2 H 0.5705 -0.0129 0.7484 0.239 Uiso 1 1 calc R U . . . C16_2 C 0.5650(5) -0.0596(3) 0.7761(4) 0.191(6) Uani 1 1 d D U . . . C17_2 C 0.5477(7) -0.0832(4) 0.7463(4) 0.194(6) Uani 1 1 d D U . . . H17_2 H 0.5448 -0.0747 0.7229 0.233 Uiso 1 1 calc R U . . . C18_2 C 0.5354(6) -0.1178(4) 0.7517(4) 0.182(6) Uani 1 1 d D U . . . H18_2 H 0.5250 -0.1335 0.7317 0.219 Uiso 1 1 calc R U . . . C19_2 C 0.5374(5) -0.1315(3) 0.7858(4) 0.180(6) Uani 1 1 d D U . . . C20_2 C 0.5191(6) -0.1665(4) 0.7917(5) 0.187(6) Uani 1 1 d D U . . . H20_2 H 0.5060 -0.1821 0.7720 0.225 Uiso 1 1 calc R U . . . C21_2 C 0.5200(7) -0.1781(4) 0.8250(5) 0.195(7) Uani 1 1 d D U . . . H21_2 H 0.5063 -0.2014 0.8277 0.234 Uiso 1 1 calc R U . . . C22_2 C 0.5399(7) -0.1576(4) 0.8546(5) 0.194(6) Uani 1 1 d D U . . . H22_2 H 0.5412 -0.1669 0.8776 0.233 Uiso 1 1 calc R U . . . C23_2 C 0.5584(5) -0.1221(4) 0.8507(4) 0.191(6) Uani 1 1 d D U . . . C24_2 C 0.5766(7) -0.0988(4) 0.8802(4) 0.207(6) Uani 1 1 d D U . . . H24_2 H 0.5787 -0.1074 0.9035 0.248 Uiso 1 1 calc R U . . . C25_2 C 0.5910(7) -0.0643(4) 0.8755(4) 0.202(6) Uani 1 1 d D U . . . H25_2 H 0.6035 -0.0491 0.8957 0.243 Uiso 1 1 calc R U . . . C26_2 C 0.5876(6) -0.0507(4) 0.8411(4) 0.197(6) Uani 1 1 d D U . . . C27_2 C 0.5985(7) -0.0141(4) 0.8353(5) 0.202(6) Uani 1 1 d D U . . . H27_2 H 0.6115 0.0014 0.8551 0.243 Uiso 1 1 calc R U . . . C28_2 C 0.5562(5) -0.1094(3) 0.8158(4) 0.183(5) Uani 1 1 d D U . . . C29_2 C 0.5705(5) -0.0730(3) 0.8109(4) 0.189(5) Uani 1 1 d D U . . . C30_2 C 0.4762(7) 0.1474(5) 0.8355(6) 0.213(7) Uani 1 1 d D U . . . C31_2 C 0.4468(8) 0.1679(5) 0.8452(6) 0.219(7) Uani 1 1 d D U . . . C32_2 C 0.4135(6) 0.1933(4) 0.8573(5) 0.214(6) Uani 1 1 d D U . . . C33_2 C 0.3627(7) 0.1834(4) 0.8608(6) 0.223(7) Uani 1 1 d D U . . . H33_2 H 0.3484 0.1601 0.8538 0.268 Uiso 1 1 calc R U . . . C34_2 C 0.3333(7) 0.2082(5) 0.8748(6) 0.218(7) Uani 1 1 d D U . . . H34_2 H 0.2986 0.2021 0.8778 0.261 Uiso 1 1 calc R U . . . C35_2 C 0.3553(8) 0.2417(5) 0.8843(5) 0.203(7) Uani 1 1 d D U . . . H35_2 H 0.3348 0.2587 0.8936 0.243 Uiso 1 1 calc R U . . . N36_2 N 0.4039(7) 0.2515(4) 0.8812(5) 0.198(6) Uani 1 1 d D U . . . C37_2 C 0.4326(7) 0.2280(4) 0.8676(5) 0.201(6) Uani 1 1 d D U . . . H37_2 H 0.4669 0.2350 0.8648 0.242 Uiso 1 1 calc R U . . . C38_2 C 0.6882(7) 0.1268(5) 0.7143(5) 0.197(6) Uani 1 1 d D U . . . C39_2 C 0.7077(8) 0.1459(5) 0.6960(5) 0.189(6) Uani 1 1 d D U . . . C40_2 C 0.7278(6) 0.1711(4) 0.6745(4) 0.182(5) Uani 1 1 d D U . . . C41_2 C 0.7732(6) 0.1639(4) 0.6625(5) 0.184(6) Uani 1 1 d D U . . . H41_2 H 0.7915 0.1415 0.6679 0.220 Uiso 1 1 calc R U . . . C42_2 C 0.7917(6) 0.1895(5) 0.6425(5) 0.183(6) Uani 1 1 d D U . . . H42_2 H 0.8233 0.1851 0.6346 0.220 Uiso 1 1 calc R U . . . C43_2 C 0.7637(7) 0.2214(4) 0.6343(5) 0.175(6) Uani 1 1 d D U . . . H43_2 H 0.7764 0.2388 0.6204 0.210 Uiso 1 1 calc R U . . . N44_2 N 0.7191(6) 0.2291(3) 0.6451(4) 0.168(5) Uani 1 1 d D U . . . C45_2 C 0.7022(6) 0.2043(4) 0.6646(4) 0.175(6) Uani 1 1 d D U . . . H45_2 H 0.6707 0.2095 0.6723 0.210 Uiso 1 1 calc R U . . . N1_3 N 0.2229(4) 0.2975(4) 0.6022(3) 0.191(5) Uani 1 1 d D U . . . C2_3 C 0.2378(5) 0.3083(4) 0.6377(3) 0.180(5) Uani 1 1 d D U . . . C3_3 C 0.2063(5) 0.3214(4) 0.6588(4) 0.173(6) Uani 1 1 d D U . . . H3_3 H 0.1685 0.3251 0.6494 0.207 Uiso 1 1 calc R U . . . C4_3 C 0.2310(6) 0.3287(4) 0.6940(4) 0.165(6) Uani 1 1 d D U . . . H4_3 H 0.2096 0.3372 0.7089 0.198 Uiso 1 1 calc R U . . . C5_3 C 0.2864(6) 0.3240(4) 0.7083(3) 0.163(5) Uani 1 1 d D U . . . C6_3 C 0.3185(5) 0.3114(4) 0.6870(3) 0.169(6) Uani 1 1 d D U . . . H6_3 H 0.3564 0.3085 0.6965 0.203 Uiso 1 1 calc R U . . . C7_3 C 0.2942(5) 0.3031(4) 0.6514(3) 0.175(5) Uani 1 1 d D U . . . C8_3 C 0.3140(5) 0.2888(4) 0.6225(3) 0.185(5) Uani 1 1 d D U . . . C9_3 C 0.3647(5) 0.2780(5) 0.6193(4) 0.190(6) Uani 1 1 d D U . . . H9_3 H 0.3955 0.2793 0.6392 0.228 Uiso 1 1 calc R U . . . C10_3 C 0.3698(5) 0.2653(4) 0.5866(4) 0.200(6) Uani 1 1 d D U . . . C11_3 C 0.3251(6) 0.2628(5) 0.5569(4) 0.208(7) Uani 1 1 d D U . . . H11_3 H 0.3294 0.2540 0.5349 0.250 Uiso 1 1 calc R U . . . C12_3 C 0.2743(6) 0.2733(5) 0.5599(4) 0.210(7) Uani 1 1 d D U . . . H12_3 H 0.2437 0.2718 0.5400 0.252 Uiso 1 1 calc R U . . . C13_3 C 0.2689(5) 0.2861(4) 0.5925(3) 0.194(6) Uani 1 1 d D U . . . C14_3 C 0.1683(5) 0.2962(5) 0.5811(4) 0.202(6) Uani 1 1 d D U . . . C15_3 C 0.1511(6) 0.3165(5) 0.5508(5) 0.213(7) Uani 1 1 d D U . . . H15_3 H 0.1769 0.3302 0.5426 0.255 Uiso 1 1 calc R U . . . C16_3 C 0.0960(6) 0.3176(4) 0.5314(4) 0.217(6) Uani 1 1 d D U . . . C17_3 C 0.0770(7) 0.3385(5) 0.5003(5) 0.244(8) Uani 1 1 d D U . . . H17_3 H 0.1024 0.3512 0.4910 0.293 Uiso 1 1 calc R U . . . C18_3 C 0.0238(7) 0.3412(5) 0.4835(5) 0.248(8) Uani 1 1 d D U . . . H18_3 H 0.0127 0.3556 0.4627 0.297 Uiso 1 1 calc R U . . . C19_3 C -0.0156(7) 0.3228(5) 0.4965(4) 0.253(7) Uani 1 1 d D U . . . C20_3 C -0.0721(7) 0.3270(6) 0.4814(5) 0.266(8) Uani 1 1 d D U . . . H20_3 H -0.0847 0.3418 0.4610 0.320 Uiso 1 1 calc R U . . . C21_3 C -0.1084(7) 0.3100(6) 0.4958(6) 0.274(9) Uani 1 1 d D U . . . H21_3 H -0.1460 0.3144 0.4863 0.329 Uiso 1 1 calc R U . . . C22_3 C -0.0919(7) 0.2869(6) 0.5237(6) 0.263(8) Uani 1 1 d D U . . . H22_3 H -0.1182 0.2744 0.5324 0.316 Uiso 1 1 calc R U . . . C23_3 C -0.0360(6) 0.2810(4) 0.5402(4) 0.231(7) Uani 1 1 d D U . . . C24_3 C -0.0167(7) 0.2579(5) 0.5697(5) 0.221(7) Uani 1 1 d D U . . . H24_3 H -0.0420 0.2443 0.5784 0.265 Uiso 1 1 calc R U . . . C25_3 C 0.0368(7) 0.2547(5) 0.5861(5) 0.218(7) Uani 1 1 d D U . . . H25_3 H 0.0483 0.2384 0.6055 0.262 Uiso 1 1 calc R U . . . C26_3 C 0.0760(6) 0.2753(4) 0.5746(4) 0.212(6) Uani 1 1 d D U . . . C27_3 C 0.1316(6) 0.2752(5) 0.5923(5) 0.203(7) Uani 1 1 d D U . . . H27_3 H 0.1441 0.2601 0.6125 0.244 Uiso 1 1 calc R U . . . C28_3 C 0.0019(6) 0.3002(4) 0.5266(4) 0.232(6) Uani 1 1 d D U . . . C29_3 C 0.0581(5) 0.2975(4) 0.5441(4) 0.219(6) Uani 1 1 d D U . . . C30_3 C 0.3100(7) 0.3315(4) 0.7455(3) 0.164(6) Uani 1 1 d D U . . . C31_3 C 0.3231(8) 0.3381(4) 0.7768(3) 0.164(6) Uani 1 1 d D U . . . C32_3 C 0.3353(6) 0.3437(4) 0.8147(3) 0.168(5) Uani 1 1 d D U . . . C33_3 C 0.3055(6) 0.3689(4) 0.8288(5) 0.183(6) Uani 1 1 d D U . . . H33_3 H 0.2785 0.3834 0.8136 0.219 Uiso 1 1 calc R U . . . C34_3 C 0.3168(8) 0.3720(5) 0.8654(5) 0.193(7) Uani 1 1 d D U . . . H34_3 H 0.2973 0.3885 0.8760 0.232 Uiso 1 1 calc R U . . . C35_3 C 0.3571(8) 0.3505(5) 0.8863(4) 0.191(6) Uani 1 1 d D U . . . H35_3 H 0.3639 0.3530 0.9114 0.229 Uiso 1 1 calc R U . . . N36_3 N 0.3872(6) 0.3268(4) 0.8744(4) 0.174(5) Uani 1 1 d D U . . . C37_3 C 0.3756(6) 0.3244(4) 0.8387(4) 0.169(6) Uani 1 1 d D U . . . H37_3 H 0.3967 0.3081 0.8290 0.203 Uiso 1 1 calc R U . . . C38_3 C 0.4220(5) 0.2543(5) 0.5836(6) 0.192(7) Uani 1 1 d D U . . . C39_3 C 0.4656(5) 0.2447(5) 0.5813(6) 0.183(6) Uani 1 1 d D U . . . C40_3 C 0.5191(5) 0.2362(4) 0.5789(5) 0.189(6) Uani 1 1 d D U . . . C41_3 C 0.5263(6) 0.2152(5) 0.5509(5) 0.211(7) Uani 1 1 d D U . . . H41_3 H 0.4961 0.2044 0.5346 0.253 Uiso 1 1 calc R U . . . C42_3 C 0.5782(7) 0.2103(5) 0.5469(5) 0.216(7) Uani 1 1 d D U . . . H42_3 H 0.5842 0.1966 0.5277 0.259 Uiso 1 1 calc R U . . . C43_3 C 0.6207(7) 0.2257(5) 0.5717(5) 0.199(7) Uani 1 1 d D U . . . H43_3 H 0.6560 0.2226 0.5687 0.239 Uiso 1 1 calc R U . . . N44_3 N 0.6155(6) 0.2446(4) 0.5998(4) 0.180(5) Uani 1 1 d D U . . . C45_3 C 0.5650(6) 0.2502(5) 0.6028(4) 0.186(6) Uani 1 1 d D U . . . H45_3 H 0.5604 0.2643 0.6222 0.223 Uiso 1 1 calc R U . . . N1_4 N 0.5772(5) 0.5300(3) 0.7696(3) 0.179(5) Uani 1 1 d D U . . . C2_4 C 0.5722(6) 0.5114(3) 0.7998(3) 0.183(5) Uani 1 1 d D U . . . C3_4 C 0.5719(7) 0.5242(4) 0.8334(4) 0.193(6) Uani 1 1 d D U . . . H3_4 H 0.5740 0.5493 0.8383 0.232 Uiso 1 1 calc R U . . . C4_4 C 0.5685(7) 0.4997(4) 0.8594(4) 0.201(6) Uani 1 1 d D U . . . H4A_4 H 0.5685 0.5079 0.8826 0.241 Uiso 1 1 calc R U . . . C5_4 C 0.5650(7) 0.4626(4) 0.8520(4) 0.206(6) Uani 1 1 d D U . . . C6_4 C 0.5654(7) 0.4497(4) 0.8184(4) 0.197(6) Uani 1 1 d D U . . . H6_4 H 0.5635 0.4246 0.8136 0.237 Uiso 1 1 calc R U . . . C7_4 C 0.5684(6) 0.4743(3) 0.7920(3) 0.178(5) Uani 1 1 d D U . . . C8_4 C 0.5702(5) 0.4702(3) 0.7552(3) 0.171(5) Uani 1 1 d D U . . . C9_4 C 0.5690(6) 0.4409(3) 0.7327(4) 0.167(5) Uani 1 1 d D U . . . H9_4 H 0.5658 0.4170 0.7408 0.200 Uiso 1 1 calc R U . . . C10_4 C 0.5727(6) 0.4470(3) 0.6980(4) 0.167(5) Uani 1 1 d D U . . . C11_4 C 0.5760(6) 0.4818(4) 0.6856(4) 0.168(6) Uani 1 1 d D U . . . H11_4 H 0.5769 0.4854 0.6616 0.202 Uiso 1 1 calc R U . . . C12_4 C 0.5779(6) 0.5115(4) 0.7076(3) 0.168(6) Uani 1 1 d D U . . . H12_4 H 0.5807 0.5352 0.6991 0.201 Uiso 1 1 calc R U . . . C13_4 C 0.5756(5) 0.5052(3) 0.7423(3) 0.172(5) Uani 1 1 d D U . . . C14_4 C 0.5807(6) 0.5679(3) 0.7657(4) 0.177(5) Uani 1 1 d D U . . . C15_4 C 0.6209(7) 0.5828(3) 0.7529(5) 0.176(6) Uani 1 1 d D U . . . H15_4 H 0.6464 0.5675 0.7463 0.211 Uiso 1 1 calc R U . . . C16_4 C 0.6247(6) 0.6203(3) 0.7493(4) 0.182(5) Uani 1 1 d D U . . . C17_4 C 0.6656(6) 0.6362(4) 0.7361(5) 0.191(6) Uani 1 1 d D U . . . H17_4 H 0.6921 0.6212 0.7302 0.230 Uiso 1 1 calc R U . . . C18_4 C 0.6680(6) 0.6727(4) 0.7316(5) 0.196(6) Uani 1 1 d D U . . . H18_4 H 0.6958 0.6828 0.7225 0.236 Uiso 1 1 calc R U . . . C19_4 C 0.6291(6) 0.6955(4) 0.7404(4) 0.202(6) Uani 1 1 d D U . . . C20_4 C 0.6288(7) 0.7333(4) 0.7356(5) 0.215(7) Uani 1 1 d D U . . . H20A_4 H 0.6561 0.7441 0.7266 0.257 Uiso 1 1 calc R U . . . C21_4 C 0.5903(8) 0.7545(4) 0.7437(6) 0.227(7) Uani 1 1 d D U . . . H21_4 H 0.5908 0.7797 0.7397 0.272 Uiso 1 1 calc R U . . . C22_4 C 0.5509(7) 0.7402(4) 0.7576(5) 0.226(7) Uani 1 1 d D U . . . H22_4 H 0.5247 0.7555 0.7634 0.271 Uiso 1 1 calc R U . . . C23_4 C 0.5491(6) 0.7025(4) 0.7635(4) 0.213(6) Uani 1 1 d D U . . . C24_4 C 0.5097(7) 0.6863(4) 0.7780(5) 0.215(7) Uani 1 1 d D U . . . H24_4 H 0.4840 0.7012 0.7847 0.257 Uiso 1 1 calc R U . . . C25_4 C 0.5073(6) 0.6500(4) 0.7826(5) 0.207(6) Uani 1 1 d D U . . . H25_4 H 0.4799 0.6401 0.7923 0.248 Uiso 1 1 calc R U . . . C26_4 C 0.5452(6) 0.6271(3) 0.7731(4) 0.193(6) Uani 1 1 d D U . . . C27_4 C 0.5429(7) 0.5896(3) 0.7759(5) 0.187(6) Uani 1 1 d D U . . . H27_4 H 0.5153 0.5789 0.7848 0.225 Uiso 1 1 calc R U . . . C28_4 C 0.5881(6) 0.6802(3) 0.7544(4) 0.201(6) Uani 1 1 d D U . . . C29_4 C 0.5861(5) 0.6423(3) 0.7592(4) 0.189(5) Uani 1 1 d D U . . . C30_4 C 0.5617(9) 0.4373(5) 0.8791(5) 0.233(7) Uani 1 1 d D U . . . C31_4 C 0.5580(9) 0.4145(5) 0.9003(6) 0.249(8) Uani 1 1 d D U . . . C32_4 C 0.5442(8) 0.3858(5) 0.9210(5) 0.253(8) Uani 1 1 d D U . . . C33_4 C 0.5706(9) 0.3821(6) 0.9572(5) 0.274(9) Uani 1 1 d D U . . . H33_4 H 0.6011 0.3967 0.9677 0.329 Uiso 1 1 calc R U . . . C34_4 C 0.5519(10) 0.3570(6) 0.9776(5) 0.277(9) Uani 1 1 d D U . . . H34_4 H 0.5688 0.3544 1.0023 0.333 Uiso 1 1 calc R U . . . C35_4 C 0.5079(10) 0.3360(6) 0.9607(6) 0.262(8) Uani 1 1 d D U . . . H35_4 H 0.4940 0.3194 0.9747 0.315 Uiso 1 1 calc R U . . . N36_4 N 0.4842(7) 0.3378(5) 0.9261(6) 0.231(6) Uani 1 1 d D U . . . C37_4 C 0.5019(8) 0.3621(5) 0.9066(5) 0.230(8) Uani 1 1 d D U . . . H37_4 H 0.4850 0.3633 0.8818 0.276 Uiso 1 1 calc R U . . . C38_4 C 0.5736(7) 0.4172(4) 0.6748(5) 0.172(6) Uani 1 1 d D U . . . C39_4 C 0.5780(7) 0.3951(5) 0.6532(5) 0.178(6) Uani 1 1 d D U . . . C40_4 C 0.5862(6) 0.3707(4) 0.6268(4) 0.175(6) Uani 1 1 d D U . . . C41_4 C 0.5673(7) 0.3783(4) 0.5906(4) 0.192(6) Uani 1 1 d D U . . . H41_4 H 0.5444 0.3985 0.5827 0.230 Uiso 1 1 calc R U . . . C42_4 C 0.5822(7) 0.3562(5) 0.5662(4) 0.191(6) Uani 1 1 d D U . . . H42_4 H 0.5706 0.3612 0.5414 0.230 Uiso 1 1 calc R U . . . C43_4 C 0.6145(7) 0.3263(5) 0.5788(5) 0.171(6) Uani 1 1 d D U . . . H43_4 H 0.6247 0.3111 0.5619 0.206 Uiso 1 1 calc R U . . . N44_4 N 0.6319(5) 0.3179(3) 0.6130(5) 0.159(5) Uani 1 1 d D U . . . C45_4 C 0.6180(6) 0.3396(4) 0.6365(4) 0.159(5) Uani 1 1 d D U . . . H45_4 H 0.6302 0.3338 0.6611 0.190 Uiso 1 1 calc R U . . . N1_5 N 0.8949(5) 0.2885(4) 0.9308(3) 0.205(5) Uani 1 1 d D U . . . C2_5 C 0.8461(5) 0.2777(4) 0.9375(3) 0.216(6) Uani 1 1 d D U . . . C3_5 C 0.8348(6) 0.2714(5) 0.9701(4) 0.222(7) Uani 1 1 d D U . . . H3_5 H 0.8625 0.2723 0.9918 0.267 Uiso 1 1 calc R U . . . C4_5 C 0.7819(7) 0.2639(6) 0.9697(5) 0.228(7) Uani 1 1 d D U . . . H4_5 H 0.7726 0.2602 0.9916 0.273 Uiso 1 1 calc R U . . . C5_5 C 0.7420(6) 0.2618(5) 0.9378(5) 0.220(7) Uani 1 1 d D U . . . C6_5 C 0.7532(5) 0.2671(5) 0.9050(4) 0.215(7) Uani 1 1 d D U . . . H6_5 H 0.7256 0.2648 0.8833 0.258 Uiso 1 1 calc R U . . . C7_5 C 0.8062(5) 0.2759(4) 0.9048(4) 0.210(6) Uani 1 1 d D U . . . C8_5 C 0.8318(5) 0.2860(4) 0.8772(3) 0.190(6) Uani 1 1 d D U . . . C9_5 C 0.8135(6) 0.2895(4) 0.8403(3) 0.177(6) Uani 1 1 d D U . . . H9_5 H 0.7767 0.2849 0.8285 0.213 Uiso 1 1 calc R U . . . C10_5 C 0.8498(6) 0.3000(4) 0.8212(3) 0.174(6) Uani 1 1 d D U . . . C11_5 C 0.9040(6) 0.3064(5) 0.8384(4) 0.185(6) Uani 1 1 d D U . . . H11_5 H 0.9283 0.3132 0.8248 0.222 Uiso 1 1 calc R U . . . C12_5 C 0.9231(6) 0.3031(4) 0.8750(4) 0.186(6) Uani 1 1 d D U . . . H12_5 H 0.9601 0.3074 0.8867 0.223 Uiso 1 1 calc R U . . . C13_5 C 0.8865(5) 0.2934(4) 0.8942(3) 0.192(6) Uani 1 1 d D U . . . C14_5 C 0.9437(6) 0.2941(5) 0.9572(4) 0.205(6) Uani 1 1 d D U . . . C15_5 C 0.9898(6) 0.2766(5) 0.9552(4) 0.200(7) Uani 1 1 d D U . . . H15_5 H 0.9894 0.2608 0.9360 0.240 Uiso 1 1 calc R U . . . C16_5 C 1.0379(6) 0.2824(4) 0.9821(4) 0.207(6) Uani 1 1 d D U . . . C17_5 C 1.0872(7) 0.2656(5) 0.9808(5) 0.213(7) Uani 1 1 d D U . . . H17_5 H 1.0875 0.2490 0.9623 0.255 Uiso 1 1 calc R U . . . C18_5 C 1.1334(7) 0.2729(5) 1.0057(5) 0.221(7) Uani 1 1 d D U . . . H18_5 H 1.1659 0.2614 1.0043 0.265 Uiso 1 1 calc R U . . . C19_5 C 1.1349(6) 0.2974(4) 1.0338(4) 0.231(7) Uani 1 1 d D U . . . C20_5 C 1.1838(7) 0.3063(6) 1.0593(6) 0.258(8) Uani 1 1 d D U . . . H20_5 H 1.2166 0.2951 1.0581 0.309 Uiso 1 1 calc R U . . . C21_5 C 1.1842(8) 0.3306(6) 1.0856(5) 0.268(9) Uani 1 1 d D U . . . H21_5 H 1.2175 0.3361 1.1024 0.322 Uiso 1 1 calc R U . . . C22_5 C 1.1375(8) 0.3473(6) 1.0883(5) 0.265(8) Uani 1 1 d D U . . . H22_5 H 1.1390 0.3643 1.1068 0.318 Uiso 1 1 calc R U . . . C23_5 C 1.0872(7) 0.3394(4) 1.0638(4) 0.244(7) Uani 1 1 d D U . . . C24_5 C 1.0378(8) 0.3562(5) 1.0647(5) 0.252(8) Uani 1 1 d D U . . . H24_5 H 1.0374 0.3726 1.0834 0.302 Uiso 1 1 calc R U . . . C25_5 C 0.9916(7) 0.3494(5) 1.0396(5) 0.244(8) Uani 1 1 d D U . . . H25_5 H 0.9593 0.3615 1.0407 0.293 Uiso 1 1 calc R U . . . C26_5 C 0.9899(6) 0.3248(4) 1.0116(4) 0.229(7) Uani 1 1 d D U . . . C27_5 C 0.9425(7) 0.3177(5) 0.9845(5) 0.221(7) Uani 1 1 d D U . . . H27_5 H 0.9096 0.3292 0.9850 0.265 Uiso 1 1 calc R U . . . C28_5 C 1.0868(6) 0.3142(4) 1.0364(4) 0.226(6) Uani 1 1 d D U . . . C29_5 C 1.0378(6) 0.3067(4) 1.0102(4) 0.217(6) Uani 1 1 d D U . . . C30_5 C 0.6870(6) 0.2546(6) 0.9382(6) 0.234(7) Uani 1 1 d D U . . . C31_5 C 0.6454(6) 0.2485(6) 0.9455(7) 0.250(8) Uani 1 1 d D U . . . C32_5 C 0.5927(6) 0.2450(5) 0.9514(5) 0.252(7) Uani 1 1 d D U . . . C33_5 C 0.5823(8) 0.2214(6) 0.9767(6) 0.271(8) Uani 1 1 d D U . . . H33_5 H 0.6102 0.2064 0.9903 0.325 Uiso 1 1 calc R U . . . C34_5 C 0.5306(9) 0.2203(6) 0.9817(6) 0.275(9) Uani 1 1 d D U . . . H34_5 H 0.5223 0.2050 0.9991 0.330 Uiso 1 1 calc R U . . . C35_5 C 0.4916(8) 0.2422(6) 0.9604(6) 0.263(8) Uani 1 1 d D U . . . H35_5 H 0.4561 0.2413 0.9636 0.316 Uiso 1 1 calc R U . . . N36_5 N 0.5004(7) 0.2645(5) 0.9359(5) 0.234(7) Uani 1 1 d D U . . . C37_5 C 0.5505(8) 0.2660(5) 0.9317(5) 0.234(7) Uani 1 1 d D U . . . H37_5 H 0.5576 0.2822 0.9145 0.281 Uiso 1 1 calc R U . . . C38_5 C 0.8295(8) 0.3067(4) 0.7837(3) 0.170(6) Uani 1 1 d D U . . . C39_5 C 0.8146(7) 0.3135(4) 0.7528(3) 0.167(6) Uani 1 1 d D U . . . C40_5 C 0.7958(6) 0.3195(4) 0.7151(3) 0.159(5) Uani 1 1 d D U . . . C41_5 C 0.8188(6) 0.3464(4) 0.6986(4) 0.153(6) Uani 1 1 d D U . . . H41_5 H 0.8466 0.3615 0.7122 0.184 Uiso 1 1 calc R U . . . C42_5 C 0.8004(6) 0.3506(4) 0.6621(4) 0.152(6) Uani 1 1 d D U . . . H42_5 H 0.8158 0.3682 0.6499 0.182 Uiso 1 1 calc R U . . . C43_5 C 0.7594(6) 0.3289(4) 0.6441(4) 0.155(5) Uani 1 1 d D U . . . H43_5 H 0.7465 0.3325 0.6192 0.186 Uiso 1 1 calc R U . . . N44_5 N 0.7358(5) 0.3029(4) 0.6586(4) 0.151(4) Uani 1 1 d D U . . . C45_5 C 0.7545(6) 0.2986(4) 0.6938(4) 0.152(5) Uani 1 1 d D U . . . H45_5 H 0.7388 0.2802 0.7050 0.183 Uiso 1 1 calc R U . . . Pd3_6 Pd 1.17025(9) 0.48833(5) 0.63371(7) 0.1986(10) Uani 1 1 d . U . . . Pd4_6 Pd 0.94300(9) 0.45615(5) 0.89652(6) 0.1882(10) Uani 1 1 d . U . . . N1_7 N 1.0871(5) 0.2243(3) 0.7692(3) 0.175(5) Uani 1 1 d D U . . . C2_7 C 1.0858(5) 0.2493(3) 0.7424(3) 0.167(5) Uani 1 1 d D U . . . C3_7 C 1.0888(7) 0.2444(3) 0.7076(3) 0.173(6) Uani 1 1 d D U . . . H3_7 H 1.0929 0.2210 0.6988 0.207 Uiso 1 1 calc R U . . . C4_7 C 1.0856(7) 0.2742(4) 0.6858(4) 0.169(6) Uani 1 1 d D U . . . H4_7 H 1.0876 0.2712 0.6619 0.202 Uiso 1 1 calc R U . . . C5_7 C 1.0797(6) 0.3088(3) 0.6985(4) 0.167(5) Uani 1 1 d D U . . . C6_7 C 1.0763(6) 0.3141(3) 0.7334(4) 0.164(5) Uani 1 1 d D U . . . H6_7 H 1.0719 0.3376 0.7419 0.197 Uiso 1 1 calc R U . . . C7_7 C 1.0795(6) 0.2841(3) 0.7556(3) 0.167(5) Uani 1 1 d D U . . . C8_7 C 1.0772(6) 0.2795(3) 0.7922(3) 0.172(5) Uani 1 1 d D U . . . C9_7 C 1.0724(6) 0.3033(3) 0.8190(4) 0.172(6) Uani 1 1 d D U . . . H9_7 H 1.0692 0.3285 0.8144 0.207 Uiso 1 1 calc R U . . . C10_7 C 1.0725(6) 0.2899(4) 0.8524(4) 0.177(5) Uani 1 1 d D U . . . C11_7 C 1.0779(7) 0.2529(4) 0.8593(4) 0.191(6) Uani 1 1 d D U . . . H11_7 H 1.0786 0.2442 0.8824 0.229 Uiso 1 1 calc R U . . . C12_7 C 1.0824(7) 0.2289(4) 0.8330(4) 0.190(6) Uani 1 1 d D U . . . H12_7 H 1.0857 0.2038 0.8378 0.229 Uiso 1 1 calc R U . . . C13_7 C 1.0820(6) 0.2422(3) 0.7996(3) 0.178(5) Uani 1 1 d D U . . . C14_7 C 1.0911(6) 0.1863(3) 0.7658(4) 0.167(5) Uani 1 1 d D U . . . C15_7 C 1.0520(6) 0.1648(3) 0.7743(5) 0.170(6) Uani 1 1 d D U . . . H15_7 H 1.0233 0.1756 0.7819 0.204 Uiso 1 1 calc R U . . . C16_7 C 1.0545(5) 0.1269(3) 0.7715(4) 0.174(5) Uani 1 1 d D U . . . C17_7 C 1.0139(6) 0.1038(4) 0.7788(5) 0.184(6) Uani 1 1 d D U . . . H17_7 H 0.9853 0.1138 0.7872 0.221 Uiso 1 1 calc R U . . . C18_7 C 1.0161(6) 0.0682(4) 0.7738(5) 0.183(6) Uani 1 1 d D U . . . H18_7 H 0.9884 0.0533 0.7783 0.219 Uiso 1 1 calc R U . . . C19_7 C 1.0585(5) 0.0519(3) 0.7620(4) 0.178(5) Uani 1 1 d D U . . . C20_7 C 1.0622(7) 0.0142(4) 0.7573(5) 0.178(6) Uani 1 1 d D U . . . H20_7 H 1.0347 -0.0011 0.7614 0.214 Uiso 1 1 calc R U . . . C21_7 C 1.1043(7) -0.0003(4) 0.7469(5) 0.182(6) Uani 1 1 d D U . . . H21_7 H 1.1059 -0.0257 0.7443 0.219 Uiso 1 1 calc R U . . . C22_7 C 1.1442(6) 0.0204(4) 0.7403(5) 0.178(6) Uani 1 1 d D U . . . H22_7 H 1.1733 0.0093 0.7332 0.214 Uiso 1 1 calc R U . . . C23_7 C 1.1431(5) 0.0583(3) 0.7438(4) 0.172(5) Uani 1 1 d D U . . . C24_7 C 1.1825(6) 0.0812(4) 0.7360(5) 0.176(6) Uani 1 1 d D U . . . H24_7 H 1.2119 0.0710 0.7287 0.211 Uiso 1 1 calc R U . . . C25_7 C 1.1795(6) 0.1173(4) 0.7387(5) 0.177(6) Uani 1 1 d D U . . . H25_7 H 1.2059 0.1319 0.7322 0.213 Uiso 1 1 calc R U . . . C26_7 C 1.1376(5) 0.1339(3) 0.7509(4) 0.169(5) Uani 1 1 d D U . . . C27_7 C 1.1328(6) 0.1714(3) 0.7546(4) 0.167(6) Uani 1 1 d D U . . . H27_7 H 1.1592 0.1868 0.7491 0.200 Uiso 1 1 calc R U . . . C28_7 C 1.0999(5) 0.0736(3) 0.7553(4) 0.168(5) Uani 1 1 d D U . . . C29_7 C 1.0979(5) 0.1116(3) 0.7597(4) 0.171(5) Uani 1 1 d D U . . . C30_7 C 1.0781(7) 0.3392(4) 0.6754(4) 0.168(6) Uani 1 1 d D U . . . C31_7 C 1.0812(8) 0.3617(4) 0.6543(5) 0.184(6) Uani 1 1 d D U . . . C32_7 C 1.0890(7) 0.3882(4) 0.6294(4) 0.197(6) Uani 1 1 d D U . . . C33_7 C 1.0715(8) 0.3817(5) 0.5928(5) 0.230(7) Uani 1 1 d D U . . . H33_7 H 1.0516 0.3604 0.5841 0.276 Uiso 1 1 calc R U . . . C34_7 C 1.0834(9) 0.4065(6) 0.5691(4) 0.242(8) Uani 1 1 d D U . . . H34_7 H 1.0715 0.4028 0.5441 0.291 Uiso 1 1 calc R U . . . C35_7 C 1.1126(9) 0.4364(5) 0.5829(6) 0.231(7) Uani 1 1 d D U . . . H35_7 H 1.1222 0.4527 0.5667 0.277 Uiso 1 1 calc R U . . . N36_7 N 1.1284(7) 0.4440(4) 0.6174(6) 0.204(5) Uani 1 1 d D U . . . C37_7 C 1.1161(7) 0.4203(4) 0.6401(5) 0.190(6) Uani 1 1 d D U . . . H37_7 H 1.1266 0.4258 0.6648 0.228 Uiso 1 1 calc R U . . . C38_7 C 1.0655(7) 0.3147(4) 0.8789(4) 0.182(6) Uani 1 1 d D U . . . C39_7 C 1.0604(8) 0.3356(4) 0.9010(5) 0.185(6) Uani 1 1 d D U . . . C40_7 C 1.0464(7) 0.3640(4) 0.9219(4) 0.188(6) Uani 1 1 d D U . . . C41_7 C 1.0683(7) 0.3660(4) 0.9585(4) 0.198(7) Uani 1 1 d D U . . . H41_7 H 1.0950 0.3493 0.9705 0.237 Uiso 1 1 calc R U . . . C42_7 C 1.0505(8) 0.3931(5) 0.9772(4) 0.202(7) Uani 1 1 d D U . . . H42_7 H 1.0646 0.3955 1.0023 0.242 Uiso 1 1 calc R U . . . C43_7 C 1.0116(8) 0.4163(4) 0.9581(5) 0.189(7) Uani 1 1 d D U . . . H43_7 H 0.9987 0.4344 0.9711 0.227 Uiso 1 1 calc R U . . . N44_7 N 0.9905(6) 0.4156(4) 0.9229(5) 0.179(5) Uani 1 1 d D U . . . C45_7 C 1.0085(7) 0.3897(4) 0.9053(4) 0.184(6) Uani 1 1 d D U . . . H45_7 H 0.9948 0.3886 0.8802 0.220 Uiso 1 1 calc R U . . . N1_8 N 1.3856(6) 0.4490(4) 0.9365(4) 0.282(7) Uani 1 1 d D U . . . C2_8 C 1.3811(6) 0.4498(4) 0.8999(4) 0.249(7) Uani 1 1 d D U . . . C3_8 C 1.4157(6) 0.4374(5) 0.8801(4) 0.236(7) Uani 1 1 d D U . . . H3_8 H 1.4509 0.4289 0.8918 0.284 Uiso 1 1 calc R U . . . C4_8 C 1.3983(7) 0.4378(5) 0.8432(4) 0.230(7) Uani 1 1 d D U . . . H4_8 H 1.4217 0.4290 0.8298 0.276 Uiso 1 1 calc R U . . . C5_8 C 1.3472(7) 0.4509(4) 0.8253(4) 0.217(6) Uani 1 1 d D U . . . C6_8 C 1.3133(6) 0.4647(5) 0.8450(4) 0.217(7) Uani 1 1 d D U . . . H6_8 H 1.2792 0.4747 0.8332 0.261 Uiso 1 1 calc R U . . . C7_8 C 1.3296(6) 0.4637(4) 0.8821(4) 0.238(6) Uani 1 1 d D U . . . C8_8 C 1.3019(6) 0.4716(5) 0.9093(4) 0.260(7) Uani 1 1 d D U . . . C9_8 C 1.2507(6) 0.4852(6) 0.9082(5) 0.259(8) Uani 1 1 d D U . . . H9_8 H 1.2259 0.4913 0.8861 0.311 Uiso 1 1 calc R U . . . C10_8 C 1.2367(6) 0.4897(5) 0.9402(5) 0.271(8) Uani 1 1 d D U . . . C11_8 C 1.2724(8) 0.4811(7) 0.9729(5) 0.286(9) Uani 1 1 d D U . . . H11_8 H 1.2619 0.4847 0.9943 0.343 Uiso 1 1 calc R U . . . C12_8 C 1.3232(7) 0.4671(6) 0.9742(4) 0.291(8) Uani 1 1 d D U . . . H12_8 H 1.3476 0.4610 0.9964 0.350 Uiso 1 1 calc R U . . . C13_8 C 1.3376(6) 0.4624(5) 0.9424(4) 0.282(7) Uani 1 1 d D U . . . C14_8 C 1.4295(7) 0.4379(6) 0.9655(4) 0.320(8) Uani 1 1 d D U . . . C15_8 C 1.4237(8) 0.4120(7) 0.9904(6) 0.338(10) Uani 1 1 d D U . . . H15_8 H 1.3899 0.4001 0.9875 0.406 Uiso 1 1 calc R U . . . C16_8 C 1.4677(8) 0.4033(5) 1.0200(5) 0.356(9) Uani 1 1 d D U . . . C17_8 C 1.4640(10) 0.3763(6) 1.0451(6) 0.376(11) Uani 1 1 d D U . . . H17_8 H 1.4311 0.3634 1.0423 0.451 Uiso 1 1 calc R U . . . C18_8 C 1.5070(10) 0.3688(6) 1.0733(6) 0.382(11) Uani 1 1 d D U . . . H18_8 H 1.5031 0.3511 1.0902 0.458 Uiso 1 1 calc R U . . . C19_8 C 1.5576(9) 0.3867(6) 1.0781(5) 0.373(10) Uani 1 1 d D U . . . C20_8 C 1.6032(11) 0.3802(7) 1.1070(6) 0.377(11) Uani 1 1 d D U . . . H20_8 H 1.5997 0.3642 1.1254 0.453 Uiso 1 1 calc R U . . . C21_8 C 1.6520(10) 0.3960(8) 1.1093(6) 0.381(11) Uani 1 1 d D U . . . H21_8 H 1.6818 0.3903 1.1288 0.457 Uiso 1 1 calc R U . . . C22_8 C 1.6590(9) 0.4197(8) 1.0842(7) 0.376(11) Uani 1 1 d D U . . . H22_8 H 1.6937 0.4300 1.0860 0.451 Uiso 1 1 calc R U . . . C23_8 C 1.6144(8) 0.4289(6) 1.0554(6) 0.361(10) Uani 1 1 d D U . . . C24_8 C 1.6190(9) 0.4552(7) 1.0299(7) 0.356(10) Uani 1 1 d D U . . . H24_8 H 1.6528 0.4665 1.0314 0.427 Uiso 1 1 calc R U . . . C25_8 C 1.5748(9) 0.4643(6) 1.0031(6) 0.341(10) Uani 1 1 d D U . . . H25_8 H 1.5782 0.4824 0.9866 0.409 Uiso 1 1 calc R U . . . C26_8 C 1.5242(8) 0.4476(5) 0.9994(5) 0.332(9) Uani 1 1 d D U . . . C27_8 C 1.4793(8) 0.4552(6) 0.9703(6) 0.324(9) Uani 1 1 d D U . . . H27_8 H 1.4832 0.4728 0.9534 0.388 Uiso 1 1 calc R U . . . C28_8 C 1.5636(8) 0.4124(5) 1.0526(5) 0.360(9) Uani 1 1 d D U . . . C29_8 C 1.5181(7) 0.4212(5) 1.0243(5) 0.347(9) Uani 1 1 d D U . . . C30_8 C 1.3282(9) 0.4484(5) 0.7871(4) 0.210(7) Uani 1 1 d D U . . . C31_8 C 1.3097(8) 0.4450(5) 0.7554(4) 0.192(6) Uani 1 1 d D U . . . C32_8 C 1.2904(6) 0.4394(4) 0.7176(4) 0.180(6) Uani 1 1 d D U . . . C33_8 C 1.3113(6) 0.4124(4) 0.6997(5) 0.181(6) Uani 1 1 d D U . . . H33_8 H 1.3384 0.3964 0.7127 0.217 Uiso 1 1 calc R U . . . C34_8 C 1.2922(7) 0.4091(4) 0.6629(5) 0.186(6) Uani 1 1 d D U . . . H34_8 H 1.3067 0.3912 0.6505 0.223 Uiso 1 1 calc R U . . . C35_8 C 1.2523(7) 0.4317(5) 0.6448(4) 0.191(6) Uani 1 1 d D U . . . H35_8 H 1.2394 0.4292 0.6197 0.229 Uiso 1 1 calc R U . . . N36_8 N 1.2306(6) 0.4573(4) 0.6611(5) 0.189(5) Uani 1 1 d D U . . . C37_8 C 1.2500(6) 0.4608(4) 0.6963(5) 0.184(6) Uani 1 1 d D U . . . H37_8 H 1.2351 0.4793 0.7077 0.221 Uiso 1 1 calc R U . . . C38_8 C 1.1834(6) 0.5028(6) 0.9389(7) 0.264(8) Uani 1 1 d D U . . . C39_8 C 1.1399(6) 0.5131(6) 0.9408(6) 0.245(8) Uani 1 1 d D U . . . C40_8 C 1.0839(6) 0.5165(5) 0.9400(5) 0.220(7) Uani 1 1 d D U . . . C41_8 C 1.0660(7) 0.5438(5) 0.9587(5) 0.224(7) Uani 1 1 d D U . . . H41_8 H 1.0901 0.5621 0.9705 0.269 Uiso 1 1 calc R U . . . C42_8 C 1.0122(8) 0.5438(5) 0.9596(5) 0.215(7) Uani 1 1 d D U . . . H42_8 H 0.9989 0.5619 0.9723 0.258 Uiso 1 1 calc R U . . . C43_8 C 0.9784(7) 0.5172(5) 0.9421(5) 0.205(7) Uani 1 1 d D U . . . H43_8 H 0.9417 0.5175 0.9430 0.246 Uiso 1 1 calc R U . . . N44_8 N 0.9946(7) 0.4909(4) 0.9236(4) 0.182(5) Uani 1 1 d D U . . . C45_8 C 1.0458(7) 0.4911(4) 0.9226(5) 0.197(6) Uani 1 1 d D U . . . H45_8 H 1.0575 0.4729 0.9092 0.236 Uiso 1 1 calc R U . . . N1_9 N 0.7145(5) 0.4642(4) 0.5993(3) 0.247(6) Uani 1 1 d D U . . . C2_9 C 0.7600(5) 0.4778(5) 0.5909(4) 0.229(6) Uani 1 1 d D U . . . C3_9 C 0.7660(6) 0.4926(6) 0.5594(4) 0.246(8) Uani 1 1 d D U . . . H3_9 H 0.7360 0.4945 0.5391 0.295 Uiso 1 1 calc R U . . . C4_9 C 0.8165(7) 0.5046(6) 0.5583(5) 0.249(8) Uani 1 1 d D U . . . H4_9 H 0.8211 0.5148 0.5369 0.299 Uiso 1 1 calc R U . . . C5_9 C 0.8610(6) 0.5020(5) 0.5878(5) 0.231(7) Uani 1 1 d D U . . . C6_9 C 0.8549(5) 0.4877(5) 0.6197(4) 0.207(7) Uani 1 1 d D U . . . H6_9 H 0.8848 0.4866 0.6402 0.249 Uiso 1 1 calc R U . . . C7_9 C 0.8045(5) 0.4750(4) 0.6212(4) 0.200(6) Uani 1 1 d D U . . . C8_9 C 0.7848(5) 0.4586(4) 0.6492(3) 0.184(6) Uani 1 1 d D U . . . C9_9 C 0.8085(6) 0.4488(4) 0.6844(3) 0.168(6) Uani 1 1 d D U . . . H9_9 H 0.8458 0.4534 0.6949 0.202 Uiso 1 1 calc R U . . . C10_9 C 0.7769(6) 0.4322(4) 0.7040(3) 0.170(6) Uani 1 1 d D U . . . C11_9 C 0.7224(6) 0.4256(4) 0.6891(4) 0.179(6) Uani 1 1 d D U . . . H11_9 H 0.7016 0.4142 0.7030 0.215 Uiso 1 1 calc R U . . . C12_9 C 0.6979(6) 0.4353(4) 0.6543(4) 0.189(6) Uani 1 1 d D U . . . H12_9 H 0.6605 0.4307 0.6441 0.227 Uiso 1 1 calc R U . . . C13_9 C 0.7291(5) 0.4519(4) 0.6346(3) 0.202(6) Uani 1 1 d D U . . . C14_9 C 0.6599(6) 0.4641(6) 0.5778(5) 0.302(8) Uani 1 1 d D U . . . C15_9 C 0.6197(7) 0.4819(6) 0.5891(6) 0.319(9) Uani 1 1 d D U . . . H15_9 H 0.6296 0.4957 0.6105 0.383 Uiso 1 1 calc R U . . . C16_9 C 0.5648(7) 0.4804(5) 0.5701(5) 0.349(9) Uani 1 1 d D U . . . C17_9 C 0.5228(9) 0.4970(7) 0.5818(6) 0.365(10) Uani 1 1 d D U . . . H17_9 H 0.5317 0.5111 0.6030 0.438 Uiso 1 1 calc R U . . . C18_9 C 0.4698(9) 0.4933(7) 0.5634(7) 0.375(11) Uani 1 1 d D U . . . H18_9 H 0.4425 0.5048 0.5720 0.450 Uiso 1 1 calc R U . . . C19_9 C 0.4548(7) 0.4725(6) 0.5318(6) 0.372(10) Uani 1 1 d D U . . . C20_9 C 0.4007(8) 0.4676(8) 0.5118(8) 0.393(11) Uani 1 1 d D U . . . H20_9 H 0.3722 0.4779 0.5200 0.472 Uiso 1 1 calc R U . . . C21_9 C 0.3885(8) 0.4480(8) 0.4809(7) 0.405(12) Uani 1 1 d D U . . . H21_9 H 0.3517 0.4455 0.4679 0.486 Uiso 1 1 calc R U . . . C22_9 C 0.4280(9) 0.4321(8) 0.4683(6) 0.399(12) Uani 1 1 d D U . . . H22_9 H 0.4186 0.4189 0.4466 0.479 Uiso 1 1 calc R U . . . C23_9 C 0.4832(8) 0.4354(6) 0.4877(5) 0.383(10) Uani 1 1 d D U . . . C24_9 C 0.5254(10) 0.4184(7) 0.4763(6) 0.383(11) Uani 1 1 d D U . . . H24_9 H 0.5167 0.4047 0.4549 0.460 Uiso 1 1 calc R U . . . C25_9 C 0.5780(9) 0.4213(7) 0.4950(6) 0.378(11) Uani 1 1 d D U . . . H25_9 H 0.6053 0.4093 0.4869 0.454 Uiso 1 1 calc R U . . . C26_9 C 0.5925(7) 0.4420(5) 0.5267(5) 0.352(9) Uani 1 1 d D U . . . C27_9 C 0.6472(7) 0.4444(6) 0.5469(6) 0.324(9) Uani 1 1 d D U . . . H27_9 H 0.6749 0.4325 0.5390 0.388 Uiso 1 1 calc R U . . . C28_9 C 0.4959(7) 0.4560(5) 0.5192(5) 0.368(10) Uani 1 1 d D U . . . C29_9 C 0.5515(7) 0.4597(5) 0.5385(5) 0.351(9) Uani 1 1 d D U . . . C30_9 C 0.9138(6) 0.5136(6) 0.5853(6) 0.237(8) Uani 1 1 d D U . . . C31_9 C 0.9595(6) 0.5209(6) 0.5854(7) 0.245(8) Uani 1 1 d D U . . . C32_9 C 1.0136(5) 0.5299(5) 0.5842(5) 0.247(7) Uani 1 1 d D U . . . C33_9 C 1.0237(7) 0.5547(5) 0.5598(6) 0.263(8) Uani 1 1 d D U . . . H33_9 H 0.9945 0.5672 0.5443 0.316 Uiso 1 1 calc R U . . . C34_9 C 1.0762(8) 0.5611(6) 0.5580(6) 0.265(8) Uani 1 1 d D U . . . H34_9 H 1.0835 0.5776 0.5412 0.318 Uiso 1 1 calc R U . . . C35_9 C 1.1179(7) 0.5429(6) 0.5814(6) 0.249(8) Uani 1 1 d D U . . . H35_9 H 1.1541 0.5476 0.5806 0.299 Uiso 1 1 calc R U . . . N36_9 N 1.1096(6) 0.5192(5) 0.6050(5) 0.221(6) Uani 1 1 d D U . . . C37_9 C 1.0590(7) 0.5130(5) 0.6065(5) 0.225(7) Uani 1 1 d D U . . . H37_9 H 1.0532 0.4962 0.6236 0.270 Uiso 1 1 calc R U . . . C38_9 C 0.8004(7) 0.4229(4) 0.7407(3) 0.164(6) Uani 1 1 d D U . . . C39_9 C 0.8150(8) 0.4153(4) 0.7715(3) 0.165(6) Uani 1 1 d D U . . . C40_9 C 0.8316(6) 0.4087(4) 0.8090(3) 0.170(6) Uani 1 1 d D U . . . C41_9 C 0.8036(6) 0.3839(4) 0.8243(4) 0.174(6) Uani 1 1 d D U . . . H41_9 H 0.7743 0.3706 0.8098 0.209 Uiso 1 1 calc R U . . . C42_9 C 0.8188(8) 0.3787(5) 0.8607(5) 0.187(7) Uani 1 1 d D U . . . H42_9 H 0.8002 0.3618 0.8716 0.224 Uiso 1 1 calc R U . . . C43_9 C 0.8616(8) 0.3986(5) 0.8810(4) 0.191(7) Uani 1 1 d D U . . . H43_9 H 0.8718 0.3952 0.9061 0.229 Uiso 1 1 calc R U . . . N44_9 N 0.8888(6) 0.4223(4) 0.8670(4) 0.184(5) Uani 1 1 d D U . . . C45_9 C 0.8746(6) 0.4270(4) 0.8316(4) 0.175(6) Uani 1 1 d D U . . . H45_9 H 0.8947 0.4435 0.8214 0.210 Uiso 1 1 calc R U . . . N1_10 N 1.0885(5) 0.7211(3) 0.8018(3) 0.180(5) Uani 1 1 d D U . . . C2_10 C 1.1169(5) 0.7039(3) 0.7805(4) 0.182(5) Uani 1 1 d D U . . . C3_10 C 1.1528(6) 0.7176(4) 0.7626(4) 0.190(6) Uani 1 1 d D U . . . H3_10 H 1.1613 0.7426 0.7637 0.227 Uiso 1 1 calc R U . . . C4_10 C 1.1762(7) 0.6943(4) 0.7431(5) 0.191(6) Uani 1 1 d D U . . . H4_10 H 1.2009 0.7033 0.7307 0.229 Uiso 1 1 calc R U . . . C5_10 C 1.1637(6) 0.6576(4) 0.7416(4) 0.188(6) Uani 1 1 d D U . . . C6_10 C 1.1273(6) 0.6437(3) 0.7591(4) 0.183(6) Uani 1 1 d D U . . . H6_10 H 1.1189 0.6188 0.7577 0.219 Uiso 1 1 calc R U . . . C7_10 C 1.1034(5) 0.6668(3) 0.7788(4) 0.179(5) Uani 1 1 d D U . . . C8_10 C 1.0649(5) 0.6618(3) 0.7999(4) 0.173(5) Uani 1 1 d D U . . . C9_10 C 1.0354(6) 0.6327(3) 0.8074(4) 0.177(6) Uani 1 1 d D U . . . H9_10 H 1.0406 0.6093 0.7988 0.212 Uiso 1 1 calc R U . . . C10_10 C 0.9984(6) 0.6378(3) 0.8275(4) 0.180(5) Uani 1 1 d D U . . . C11_10 C 0.9921(6) 0.6717(4) 0.8415(5) 0.183(6) Uani 1 1 d D U . . . H11_10 H 0.9676 0.6747 0.8559 0.220 Uiso 1 1 calc R U . . . C12_10 C 1.0210(6) 0.7009(4) 0.8346(4) 0.183(6) Uani 1 1 d D U . . . H12_10 H 1.0165 0.7240 0.8440 0.220 Uiso 1 1 calc R U . . . C13_10 C 1.0569(5) 0.6958(3) 0.8136(4) 0.179(5) Uani 1 1 d D U . . . C14_10 C 1.0848(6) 0.7587(3) 0.8072(5) 0.173(5) Uani 1 1 d D U . . . C15_10 C 1.0929(7) 0.7726(3) 0.8409(5) 0.181(6) Uani 1 1 d D U . . . H15_10 H 1.1056 0.7573 0.8610 0.217 Uiso 1 1 calc R U . . . C16_10 C 1.0825(5) 0.8093(3) 0.8461(4) 0.178(5) Uani 1 1 d D U . . . C17_10 C 1.0870(7) 0.8244(4) 0.8801(4) 0.188(6) Uani 1 1 d D U . . . H17_10 H 1.0992 0.8097 0.9006 0.226 Uiso 1 1 calc R U . . . C18_10 C 1.0745(7) 0.8592(4) 0.8843(4) 0.194(6) Uani 1 1 d D U . . . H18_10 H 1.0782 0.8685 0.9076 0.233 Uiso 1 1 calc R U . . . C19_10 C 1.0557(6) 0.8820(4) 0.8542(4) 0.188(6) Uani 1 1 d D U . . . C20_10 C 1.0413(7) 0.9185(4) 0.8568(5) 0.196(7) Uani 1 1 d D U . . . H20_10 H 1.0442 0.9287 0.8796 0.236 Uiso 1 1 calc R U . . . C21_10 C 1.0234(7) 0.9390(4) 0.8273(5) 0.191(7) Uani 1 1 d D U . . . H21_10 H 1.0130 0.9632 0.8300 0.229 Uiso 1 1 calc R U . . . C22_10 C 1.0198(7) 0.9263(4) 0.7941(5) 0.186(6) Uani 1 1 d D U . . . H22_10 H 1.0080 0.9418 0.7741 0.224 Uiso 1 1 calc R U . . . C23_10 C 1.0334(5) 0.8900(3) 0.7890(4) 0.177(5) Uani 1 1 d D U . . . C24_10 C 1.0305(6) 0.8755(4) 0.7547(4) 0.176(6) Uani 1 1 d D U . . . H24_10 H 1.0205 0.8906 0.7343 0.211 Uiso 1 1 calc R U . . . C25_10 C 1.0419(6) 0.8403(4) 0.7510(4) 0.175(6) Uani 1 1 d D U . . . H25_10 H 1.0390 0.8309 0.7279 0.210 Uiso 1 1 calc R U . . . C26_10 C 1.0582(5) 0.8173(3) 0.7811(4) 0.177(5) Uani 1 1 d D U . . . C27_10 C 1.0685(7) 0.7802(3) 0.7774(5) 0.181(6) Uani 1 1 d D U . . . H27_10 H 1.0641 0.7701 0.7544 0.217 Uiso 1 1 calc R U . . . C28_10 C 1.0512(5) 0.8678(3) 0.8196(4) 0.179(5) Uani 1 1 d D U . . . C29_10 C 1.0645(5) 0.8312(3) 0.8157(4) 0.170(5) Uani 1 1 d D U . . . C30_10 C 1.1877(7) 0.6341(5) 0.7209(5) 0.193(6) Uani 1 1 d D U . . . C31_10 C 1.2044(8) 0.6135(5) 0.7029(5) 0.197(6) Uani 1 1 d D U . . . C32_10 C 1.2240(7) 0.5886(4) 0.6812(4) 0.194(6) Uani 1 1 d D U . . . C33_10 C 1.2690(7) 0.5973(4) 0.6687(5) 0.206(7) Uani 1 1 d D U . . . H33_10 H 1.2872 0.6196 0.6749 0.247 Uiso 1 1 calc R U . . . C34_10 C 1.2868(7) 0.5730(5) 0.6472(5) 0.210(7) Uani 1 1 d D U . . . H34_10 H 1.3168 0.5784 0.6380 0.252 Uiso 1 1 calc R U . . . C35_10 C 1.2591(8) 0.5405(5) 0.6394(5) 0.204(6) Uani 1 1 d D U . . . H35_10 H 1.2713 0.5236 0.6248 0.245 Uiso 1 1 calc R U . . . N36_10 N 1.2166(7) 0.5319(3) 0.6511(5) 0.193(5) Uani 1 1 d D U . . . C37_10 C 1.1994(6) 0.5555(4) 0.6717(5) 0.189(6) Uani 1 1 d D U . . . H37_10 H 1.1689 0.5494 0.6801 0.227 Uiso 1 1 calc R U . . . C38_10 C 0.9646(7) 0.6085(4) 0.8327(5) 0.179(6) Uani 1 1 d D U . . . C39_10 C 0.9327(7) 0.5880(4) 0.8396(5) 0.181(6) Uani 1 1 d D U . . . C40_10 C 0.9033(6) 0.5591(4) 0.8504(4) 0.178(6) Uani 1 1 d D U . . . C41_10 C 0.8499(6) 0.5640(4) 0.8518(5) 0.188(6) Uani 1 1 d D U . . . H41_10 H 0.8320 0.5863 0.8446 0.226 Uiso 1 1 calc R U . . . C42_10 C 0.8231(6) 0.5362(5) 0.8638(5) 0.191(6) Uani 1 1 d D U . . . H42_10 H 0.7868 0.5388 0.8654 0.229 Uiso 1 1 calc R U . . . C43_10 C 0.8511(7) 0.5047(4) 0.8734(5) 0.186(6) Uani 1 1 d D U . . . H43_10 H 0.8327 0.4856 0.8816 0.223 Uiso 1 1 calc R U . . . N44_10 N 0.9021(7) 0.4986(3) 0.8723(4) 0.179(5) Uani 1 1 d D U . . . C45_10 C 0.9276(6) 0.5257(4) 0.8607(5) 0.179(6) Uani 1 1 d D U . . . H45_10 H 0.9639 0.5221 0.8594 0.214 Uiso 1 1 calc R U . . . B1_11 B 0.7150(12) 0.2754(9) 0.5608(8) 0.352(9) Uani 1 1 d D U . . . F2_11 F 0.6883(12) 0.2928(8) 0.5298(7) 0.435(11) Uani 1 1 d D U . . . F3_11 F 0.7238(12) 0.2420(7) 0.5460(7) 0.425(11) Uani 1 1 d D U . . . F4_11 F 0.6839(8) 0.2753(5) 0.5863(6) 0.302(6) Uani 1 1 d D U . . . F5_11 F 0.7667(10) 0.2885(8) 0.5654(8) 0.416(11) Uani 1 1 d D U . . . B1_12 B 1.0247(13) 0.4408(8) 0.8303(7) 0.360(10) Uani 1 1 d D U . . . F2_12 F 1.0435(10) 0.4470(5) 0.8008(5) 0.327(9) Uani 1 1 d D U . . . F3_12 F 0.9979(10) 0.4086(6) 0.8260(5) 0.350(9) Uani 1 1 d D U . . . F4_12 F 1.0636(11) 0.4409(6) 0.8620(6) 0.366(10) Uani 1 1 d D U . . . F5_12 F 0.9940(12) 0.4688(7) 0.8367(7) 0.410(11) Uani 1 1 d D U . . . B1_13 B 0.8486(12) 0.4408(8) 0.9573(8) 0.340(10) Uani 1 1 d D U . . . F2_13 F 0.8790(8) 0.4095(5) 0.9674(5) 0.310(8) Uani 1 1 d D U . . . F3_13 F 0.8187(9) 0.4441(6) 0.9822(6) 0.336(9) Uani 1 1 d D U . . . F4_13 F 0.8137(10) 0.4412(6) 0.9241(6) 0.357(9) Uani 1 1 d D U . . . F5_13 F 0.8823(11) 0.4712(6) 0.9576(7) 0.382(10) Uani 1 1 d D U . . . B1_14 B 0.3630(12) 0.2908(9) 0.9781(8) 0.380(11) Uani 1 1 d D U . . . F2_14 F 0.3284(10) 0.2963(6) 0.9984(6) 0.340(9) Uani 1 1 d D U . . . F3_14 F 0.3390(10) 0.3003(7) 0.9438(6) 0.372(10) Uani 1 1 d D U . . . F4_14 F 0.4141(10) 0.3042(8) 0.9889(8) 0.423(12) Uani 1 1 d D U . . . F5_14 F 0.3739(12) 0.2548(7) 0.9749(7) 0.419(11) Uani 1 1 d D U . . . B1_15 B 1.1068(10) 0.5066(7) 0.7144(7) 0.291(9) Uani 1 1 d D U . . . F2_15 F 1.0903(7) 0.5368(5) 0.6951(6) 0.304(8) Uani 1 1 d D U . . . F3_15 F 1.0731(6) 0.4967(3) 0.7348(5) 0.231(6) Uani 1 1 d D U . . . F4_15 F 1.1601(7) 0.5081(5) 0.7332(6) 0.324(8) Uani 1 1 d D U . . . F5_15 F 1.1058(9) 0.4802(5) 0.6895(6) 0.331(8) Uani 1 1 d D U . . . B1_16 B 0.5225(12) 0.3167(8) 0.8325(7) 0.331(9) Uani 1 1 d D U . . . F2_16 F 0.4956(9) 0.2877(6) 0.8422(6) 0.340(9) Uani 1 1 d D U . . . F3_16 F 0.4913(8) 0.3476(6) 0.8290(5) 0.315(8) Uani 1 1 d D U . . . F4_16 F 0.5697(10) 0.3197(7) 0.8604(6) 0.364(10) Uani 1 1 d D U . . . F5_16 F 0.5381(9) 0.3106(5) 0.8011(5) 0.311(8) Uani 1 1 d D U . . . B1_17 B 0.6047(11) 0.2507(7) 0.7036(7) 0.260(8) Uani 1 1 d D U . . . F2_17 F 0.5904(7) 0.2198(4) 0.6844(5) 0.270(7) Uani 1 1 d D U . . . F3_17 F 0.6035(8) 0.2783(5) 0.6811(5) 0.284(7) Uani 1 1 d D U . . . F4_17 F 0.6607(7) 0.2506(5) 0.7216(6) 0.296(7) Uani 1 1 d D U . . . F5_17 F 0.5769(6) 0.2595(3) 0.7281(4) 0.223(5) Uani 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1_1 0.185(2) 0.189(2) 0.229(2) 0.0163(16) 0.0686(17) -0.0224(15) Pd2_1 0.1375(14) 0.1177(13) 0.212(2) -0.0204(12) 0.0520(13) -0.0089(10) N1_2 0.164(10) 0.107(7) 0.342(12) 0.007(7) 0.081(9) -0.003(7) C2_2 0.159(11) 0.118(9) 0.342(13) 0.001(8) 0.077(9) -0.005(8) C3_2 0.154(12) 0.138(11) 0.345(15) 0.001(10) 0.077(11) -0.011(9) C4_2 0.142(12) 0.135(10) 0.342(15) 0.002(11) 0.069(11) -0.011(9) C5_2 0.146(11) 0.131(10) 0.332(14) -0.002(10) 0.073(10) -0.007(9) C6_2 0.149(12) 0.107(10) 0.333(15) 0.001(10) 0.072(10) -0.003(8) C7_2 0.159(11) 0.117(9) 0.342(13) 0.001(9) 0.082(9) -0.003(8) C8_2 0.170(11) 0.110(9) 0.344(13) 0.004(8) 0.089(9) 0.002(8) C9_2 0.174(13) 0.116(10) 0.337(14) 0.002(10) 0.084(10) -0.004(9) C10_2 0.170(12) 0.118(10) 0.330(13) 0.006(9) 0.079(10) 0.001(9) C11_2 0.170(13) 0.117(10) 0.348(15) 0.013(10) 0.092(11) 0.002(9) C12_2 0.173(13) 0.111(10) 0.353(15) 0.012(10) 0.097(11) 0.005(9) C13_2 0.171(11) 0.110(9) 0.350(13) 0.007(8) 0.091(9) -0.001(8) C14_2 0.168(11) 0.110(8) 0.332(13) 0.011(8) 0.069(11) -0.010(8) C15_2 0.161(13) 0.107(9) 0.331(13) 0.013(8) 0.068(11) -0.006(9) C16_2 0.147(11) 0.101(9) 0.327(12) 0.011(8) 0.067(10) -0.001(8) C17_2 0.149(12) 0.107(9) 0.330(13) 0.008(9) 0.068(11) 0.001(9) C18_2 0.133(11) 0.095(9) 0.325(13) 0.008(9) 0.069(11) 0.003(9) C19_2 0.129(10) 0.090(9) 0.325(12) 0.016(8) 0.066(10) 0.011(8) C20_2 0.137(12) 0.096(9) 0.333(15) 0.020(9) 0.069(12) 0.009(9) C21_2 0.155(13) 0.097(10) 0.336(15) 0.022(10) 0.070(13) 0.004(9) C22_2 0.149(13) 0.103(10) 0.337(15) 0.020(9) 0.074(12) 0.009(9) C23_2 0.143(11) 0.106(9) 0.329(12) 0.018(8) 0.069(10) 0.005(8) C24_2 0.171(13) 0.122(10) 0.327(13) 0.016(9) 0.065(11) 0.002(10) C25_2 0.162(13) 0.121(10) 0.325(13) 0.015(9) 0.066(11) -0.001(10) C26_2 0.153(11) 0.113(9) 0.328(12) 0.014(8) 0.067(10) -0.003(8) C27_2 0.162(13) 0.116(9) 0.332(13) 0.011(8) 0.070(11) -0.006(9) C28_2 0.129(10) 0.100(8) 0.326(12) 0.015(8) 0.071(10) 0.010(8) C29_2 0.140(11) 0.105(8) 0.326(12) 0.015(8) 0.066(10) 0.002(8) C30_2 0.156(13) 0.151(11) 0.339(16) -0.009(11) 0.079(11) -0.005(9) C31_2 0.162(13) 0.170(12) 0.333(16) -0.014(11) 0.079(11) 0.003(9) C32_2 0.168(12) 0.170(11) 0.319(14) -0.005(10) 0.089(11) 0.003(8) C33_2 0.183(13) 0.167(12) 0.339(16) -0.013(12) 0.105(12) -0.003(9) C34_2 0.179(12) 0.168(12) 0.330(17) -0.011(12) 0.110(12) -0.012(10) C35_2 0.174(12) 0.161(12) 0.296(15) -0.007(11) 0.104(11) -0.013(9) N36_2 0.169(11) 0.165(9) 0.275(13) 0.009(8) 0.087(10) -0.006(8) C37_2 0.175(12) 0.169(11) 0.280(14) 0.010(10) 0.094(11) -0.001(9) C38_2 0.162(13) 0.118(11) 0.313(14) 0.000(10) 0.066(10) -0.002(9) C39_2 0.160(12) 0.115(11) 0.292(14) -0.012(9) 0.059(10) -0.002(9) C40_2 0.160(11) 0.110(9) 0.275(12) -0.024(8) 0.056(9) -0.006(8) C41_2 0.156(12) 0.117(10) 0.277(14) -0.032(10) 0.054(10) -0.002(9) C42_2 0.157(11) 0.121(11) 0.273(14) -0.034(10) 0.055(10) -0.004(9) C43_2 0.150(11) 0.116(10) 0.264(14) -0.035(10) 0.060(10) -0.011(8) N44_2 0.144(9) 0.115(7) 0.248(10) -0.032(7) 0.055(7) -0.016(6) C45_2 0.160(11) 0.109(9) 0.258(13) -0.028(8) 0.059(10) -0.006(8) N1_3 0.136(8) 0.195(11) 0.241(10) -0.038(8) 0.049(7) -0.004(8) C2_3 0.139(9) 0.161(11) 0.238(10) -0.030(8) 0.047(7) -0.005(8) C3_3 0.144(10) 0.142(12) 0.230(12) -0.017(10) 0.045(9) 0.007(9) C4_3 0.150(11) 0.117(11) 0.226(12) -0.016(10) 0.047(9) -0.004(9) C5_3 0.152(10) 0.111(10) 0.227(10) -0.011(9) 0.050(8) -0.007(9) C6_3 0.149(10) 0.123(11) 0.234(10) -0.018(9) 0.048(8) -0.015(9) C7_3 0.142(9) 0.142(11) 0.240(10) -0.027(8) 0.048(7) -0.008(8) C8_3 0.141(9) 0.166(11) 0.246(11) -0.038(9) 0.051(8) -0.011(8) C9_3 0.140(10) 0.173(13) 0.254(12) -0.055(11) 0.046(9) -0.011(9) C10_3 0.141(10) 0.202(13) 0.255(13) -0.062(11) 0.047(9) -0.007(9) C11_3 0.141(10) 0.223(15) 0.259(13) -0.062(11) 0.050(9) -0.010(11) C12_3 0.147(11) 0.225(15) 0.256(12) -0.053(11) 0.051(9) -0.002(10) C13_3 0.140(9) 0.195(12) 0.248(11) -0.044(9) 0.050(8) -0.009(9) C14_3 0.139(9) 0.220(13) 0.245(12) -0.035(10) 0.049(8) -0.010(8) C15_3 0.154(10) 0.226(14) 0.255(13) -0.035(11) 0.047(9) -0.011(10) C16_3 0.157(10) 0.224(13) 0.263(13) -0.049(10) 0.043(9) -0.004(9) C17_3 0.186(12) 0.251(15) 0.280(14) -0.034(12) 0.036(11) -0.010(12) C18_3 0.181(12) 0.252(16) 0.293(15) -0.040(12) 0.030(11) -0.010(12) C19_3 0.185(11) 0.259(15) 0.298(14) -0.043(11) 0.033(10) -0.009(11) C20_3 0.183(12) 0.274(17) 0.321(17) -0.034(13) 0.028(11) -0.011(12) C21_3 0.184(13) 0.290(19) 0.326(18) -0.023(14) 0.027(12) -0.010(12) C22_3 0.176(12) 0.285(18) 0.311(18) -0.037(13) 0.031(11) -0.007(11) C23_3 0.161(11) 0.248(15) 0.277(15) -0.062(11) 0.043(10) -0.007(10) C24_3 0.150(11) 0.240(15) 0.268(15) -0.067(11) 0.049(10) -0.014(11) C25_3 0.155(11) 0.244(15) 0.257(14) -0.058(11) 0.055(10) -0.020(11) C26_3 0.150(10) 0.231(13) 0.253(13) -0.058(10) 0.050(9) -0.013(9) C27_3 0.143(10) 0.223(14) 0.244(13) -0.042(11) 0.053(9) -0.015(9) C28_3 0.165(10) 0.244(14) 0.277(13) -0.057(10) 0.039(9) -0.007(9) C29_3 0.161(10) 0.230(13) 0.262(13) -0.057(10) 0.048(9) -0.006(9) C30_3 0.159(12) 0.108(11) 0.225(10) -0.011(9) 0.052(9) -0.002(10) C31_3 0.169(12) 0.103(11) 0.223(10) -0.015(9) 0.056(9) -0.003(10) C32_3 0.174(11) 0.116(11) 0.224(10) -0.018(8) 0.067(8) -0.026(8) C33_3 0.176(12) 0.147(12) 0.228(12) -0.035(10) 0.057(10) -0.010(9) C34_3 0.192(13) 0.164(12) 0.229(13) -0.037(10) 0.063(11) -0.002(10) C35_3 0.186(12) 0.172(12) 0.226(12) -0.022(10) 0.077(10) -0.009(9) N36_3 0.182(9) 0.141(9) 0.218(9) -0.012(8) 0.087(8) -0.024(7) C37_3 0.176(11) 0.127(11) 0.217(10) -0.010(8) 0.075(9) -0.018(9) C38_3 0.142(10) 0.183(13) 0.250(14) -0.064(12) 0.050(9) -0.014(9) C39_3 0.143(9) 0.171(13) 0.239(14) -0.054(12) 0.056(9) -0.013(9) C40_3 0.145(9) 0.184(13) 0.241(13) -0.064(10) 0.054(9) -0.010(8) C41_3 0.150(11) 0.226(15) 0.261(14) -0.091(12) 0.060(10) -0.012(10) C42_3 0.149(11) 0.236(15) 0.269(14) -0.105(12) 0.064(10) -0.018(11) C43_3 0.148(11) 0.201(14) 0.253(13) -0.083(10) 0.063(9) -0.019(10) N44_3 0.156(8) 0.155(9) 0.236(10) -0.047(8) 0.062(7) -0.008(7) C45_3 0.149(9) 0.173(13) 0.239(13) -0.054(11) 0.056(8) -0.011(8) N1_4 0.172(10) 0.115(7) 0.255(10) -0.015(6) 0.066(8) -0.016(7) C2_4 0.170(11) 0.131(9) 0.253(11) -0.010(7) 0.062(9) -0.023(8) C3_4 0.186(13) 0.143(11) 0.258(12) -0.016(8) 0.070(10) -0.037(10) C4_4 0.183(13) 0.166(11) 0.258(12) -0.004(9) 0.068(11) -0.044(11) C5_4 0.192(12) 0.166(11) 0.258(12) -0.004(9) 0.052(10) -0.048(11) C6_4 0.180(13) 0.149(11) 0.259(12) -0.003(8) 0.051(10) -0.039(10) C7_4 0.157(11) 0.126(9) 0.252(10) -0.009(7) 0.055(9) -0.023(8) C8_4 0.144(10) 0.117(8) 0.254(10) -0.007(7) 0.056(9) -0.015(8) C9_4 0.138(11) 0.113(9) 0.253(11) -0.007(8) 0.059(10) -0.022(9) C10_4 0.134(10) 0.117(9) 0.255(11) -0.008(8) 0.060(9) -0.019(9) C11_4 0.144(12) 0.116(9) 0.252(12) -0.009(8) 0.064(10) -0.015(9) C12_4 0.144(12) 0.114(10) 0.251(11) -0.009(8) 0.061(10) -0.014(9) C13_4 0.156(11) 0.114(8) 0.252(10) -0.010(7) 0.061(9) -0.010(8) C14_4 0.155(11) 0.114(8) 0.267(12) -0.016(8) 0.065(9) -0.013(7) C15_4 0.154(11) 0.107(8) 0.273(14) -0.014(9) 0.066(10) -0.005(8) C16_4 0.158(11) 0.105(8) 0.291(13) -0.015(8) 0.075(9) -0.009(7) C17_4 0.167(12) 0.115(9) 0.307(15) -0.010(10) 0.086(11) -0.009(9) C18_4 0.176(12) 0.109(9) 0.316(16) -0.014(10) 0.086(11) -0.008(9) C19_4 0.179(11) 0.109(9) 0.331(14) -0.019(9) 0.090(10) -0.010(8) C20_4 0.192(14) 0.113(10) 0.351(17) -0.016(10) 0.094(12) -0.008(9) C21_4 0.201(15) 0.117(11) 0.376(18) -0.022(11) 0.102(13) -0.007(9) C22_4 0.200(14) 0.115(10) 0.378(17) -0.027(10) 0.103(13) -0.008(9) C23_4 0.183(12) 0.112(9) 0.361(15) -0.030(10) 0.101(10) -0.009(8) C24_4 0.180(12) 0.121(10) 0.356(16) -0.033(11) 0.095(12) -0.013(9) C25_4 0.173(12) 0.119(10) 0.346(16) -0.045(11) 0.099(11) -0.016(9) C26_4 0.162(11) 0.113(8) 0.315(13) -0.028(9) 0.083(10) -0.013(7) C27_4 0.157(11) 0.114(8) 0.299(15) -0.032(9) 0.074(10) -0.019(8) C28_4 0.177(11) 0.108(8) 0.333(14) -0.024(9) 0.090(10) -0.009(7) C29_4 0.159(10) 0.109(8) 0.309(13) -0.027(8) 0.078(9) -0.013(7) C30_4 0.228(15) 0.191(13) 0.270(13) 0.009(10) 0.051(11) -0.063(12) C31_4 0.247(15) 0.210(14) 0.279(14) 0.024(11) 0.051(12) -0.069(12) C32_4 0.256(14) 0.219(13) 0.271(13) 0.023(10) 0.048(11) -0.072(11) C33_4 0.285(16) 0.238(16) 0.278(14) 0.027(11) 0.038(12) -0.088(13) C34_4 0.292(17) 0.244(16) 0.274(14) 0.031(11) 0.035(12) -0.089(13) C35_4 0.277(16) 0.234(15) 0.260(13) 0.022(10) 0.042(11) -0.082(13) N36_4 0.230(11) 0.212(10) 0.247(11) 0.025(8) 0.054(9) -0.051(8) C37_4 0.231(14) 0.201(12) 0.255(13) 0.016(10) 0.059(11) -0.060(11) C38_4 0.140(12) 0.127(11) 0.256(12) -0.013(8) 0.065(10) -0.022(9) C39_4 0.143(12) 0.138(11) 0.254(12) -0.013(9) 0.054(10) -0.010(10) C40_4 0.152(11) 0.132(10) 0.242(12) -0.004(8) 0.053(10) -0.006(8) C41_4 0.178(13) 0.149(12) 0.244(12) -0.002(9) 0.048(10) 0.014(10) C42_4 0.183(13) 0.150(12) 0.236(12) 0.000(9) 0.047(10) 0.010(10) C43_4 0.151(12) 0.136(11) 0.229(12) 0.001(8) 0.053(10) -0.009(9) N44_4 0.132(9) 0.127(8) 0.220(11) -0.005(7) 0.050(9) -0.017(6) C45_4 0.125(11) 0.125(10) 0.230(12) -0.004(8) 0.054(9) -0.022(8) N1_5 0.184(9) 0.191(11) 0.236(10) 0.022(9) 0.047(7) 0.007(8) C2_5 0.182(10) 0.214(13) 0.246(11) 0.035(10) 0.046(8) 0.004(9) C3_5 0.187(12) 0.228(15) 0.249(12) 0.041(11) 0.051(9) 0.005(11) C4_5 0.191(12) 0.229(15) 0.262(13) 0.046(12) 0.056(10) 0.004(12) C5_5 0.186(11) 0.213(13) 0.260(13) 0.056(12) 0.056(9) -0.004(10) C6_5 0.178(11) 0.202(14) 0.259(13) 0.049(12) 0.048(9) -0.001(10) C7_5 0.178(10) 0.199(12) 0.247(11) 0.039(10) 0.048(8) 0.000(9) C8_5 0.167(10) 0.161(11) 0.238(10) 0.023(9) 0.043(8) 0.004(9) C9_5 0.160(11) 0.129(12) 0.236(10) 0.017(9) 0.039(8) 0.002(9) C10_5 0.164(11) 0.123(11) 0.226(10) 0.004(9) 0.037(8) -0.002(10) C11_5 0.166(11) 0.155(12) 0.226(12) 0.007(11) 0.039(9) -0.008(10) C12_5 0.165(11) 0.158(13) 0.228(12) 0.008(11) 0.041(9) -0.002(10) C13_5 0.172(10) 0.164(11) 0.234(10) 0.019(9) 0.045(8) 0.006(9) C14_5 0.189(10) 0.176(12) 0.241(11) 0.016(9) 0.041(8) 0.012(9) C15_5 0.185(11) 0.164(13) 0.241(13) 0.015(11) 0.038(9) 0.009(9) C16_5 0.193(11) 0.163(12) 0.253(13) 0.013(10) 0.037(9) 0.009(9) C17_5 0.192(12) 0.172(13) 0.260(15) 0.016(11) 0.034(10) 0.014(10) C18_5 0.197(12) 0.178(14) 0.269(15) 0.016(11) 0.027(11) 0.009(11) C19_5 0.214(12) 0.187(13) 0.272(14) 0.008(10) 0.027(10) 0.010(10) C20_5 0.231(13) 0.217(16) 0.295(17) -0.013(12) 0.015(11) 0.017(12) C21_5 0.239(14) 0.231(17) 0.302(17) -0.023(13) 0.013(12) 0.018(12) C22_5 0.245(14) 0.226(16) 0.294(16) -0.011(13) 0.017(12) 0.021(12) C23_5 0.230(13) 0.203(13) 0.274(14) 0.000(11) 0.024(10) 0.018(11) C24_5 0.238(14) 0.214(15) 0.279(15) -0.009(12) 0.024(11) 0.021(12) C25_5 0.226(14) 0.215(14) 0.272(15) -0.015(12) 0.031(11) 0.029(12) C26_5 0.213(11) 0.198(13) 0.260(13) -0.004(10) 0.032(9) 0.022(10) C27_5 0.206(12) 0.194(14) 0.250(13) 0.007(10) 0.037(10) 0.023(10) C28_5 0.217(11) 0.180(13) 0.261(13) 0.014(10) 0.028(9) 0.009(9) C29_5 0.208(11) 0.178(12) 0.252(12) 0.011(9) 0.037(9) 0.013(9) C30_5 0.194(11) 0.227(16) 0.283(15) 0.066(13) 0.065(10) -0.008(11) C31_5 0.199(11) 0.247(16) 0.307(16) 0.073(14) 0.073(11) -0.013(11) C32_5 0.197(11) 0.256(15) 0.306(15) 0.087(12) 0.072(10) -0.014(10) C33_5 0.206(13) 0.287(16) 0.323(16) 0.112(13) 0.073(12) -0.016(12) C34_5 0.207(14) 0.298(17) 0.324(16) 0.124(13) 0.075(13) -0.011(13) C35_5 0.206(13) 0.281(16) 0.308(16) 0.108(12) 0.078(12) -0.017(12) N36_5 0.192(10) 0.239(12) 0.277(14) 0.076(10) 0.071(9) -0.021(9) C37_5 0.194(11) 0.228(15) 0.286(15) 0.076(12) 0.072(10) -0.019(10) C38_5 0.172(12) 0.107(11) 0.223(10) -0.005(9) 0.037(9) -0.006(10) C39_5 0.166(12) 0.106(10) 0.220(10) -0.004(9) 0.037(9) -0.014(10) C40_5 0.148(11) 0.111(10) 0.215(10) -0.009(8) 0.043(8) -0.010(8) C41_5 0.137(11) 0.106(10) 0.215(11) -0.007(9) 0.041(9) 0.000(8) C42_5 0.132(11) 0.111(10) 0.212(12) -0.003(9) 0.045(9) -0.003(8) C43_5 0.134(11) 0.131(10) 0.206(11) -0.015(9) 0.057(9) -0.011(8) N44_5 0.130(8) 0.122(8) 0.210(9) -0.008(7) 0.060(7) -0.005(6) C45_5 0.136(10) 0.114(10) 0.212(10) -0.018(8) 0.056(8) -0.010(8) Pd3_6 0.206(2) 0.1151(14) 0.304(3) 0.0249(14) 0.1187(19) 0.0229(13) Pd4_6 0.218(2) 0.1233(14) 0.222(2) 0.0019(13) 0.0553(16) 0.0020(13) N1_7 0.169(10) 0.096(7) 0.264(10) -0.006(6) 0.065(8) -0.005(7) C2_7 0.159(11) 0.091(8) 0.261(10) -0.010(7) 0.071(9) -0.004(8) C3_7 0.166(12) 0.097(9) 0.265(12) -0.014(8) 0.073(10) -0.001(9) C4_7 0.155(12) 0.101(9) 0.263(12) -0.013(8) 0.078(10) -0.001(9) C5_7 0.151(11) 0.104(9) 0.257(11) -0.010(8) 0.073(9) 0.000(9) C6_7 0.146(12) 0.098(9) 0.258(11) -0.013(8) 0.073(10) -0.002(8) C7_7 0.154(11) 0.096(8) 0.258(10) -0.011(7) 0.069(9) -0.006(8) C8_7 0.163(11) 0.102(8) 0.259(10) -0.010(7) 0.066(9) -0.009(8) C9_7 0.157(12) 0.105(10) 0.261(11) -0.014(8) 0.066(10) -0.018(9) C10_7 0.171(11) 0.109(9) 0.255(11) -0.012(8) 0.066(10) -0.021(9) C11_7 0.198(14) 0.115(10) 0.264(12) -0.009(8) 0.069(11) -0.016(10) C12_7 0.204(14) 0.109(10) 0.262(12) -0.006(8) 0.069(10) -0.014(10) C13_7 0.176(11) 0.102(8) 0.262(10) -0.007(7) 0.066(9) -0.007(8) C14_7 0.151(10) 0.093(7) 0.261(12) -0.001(7) 0.063(9) -0.009(7) C15_7 0.148(11) 0.099(8) 0.266(14) 0.006(8) 0.061(10) -0.006(7) C16_7 0.151(10) 0.098(8) 0.273(13) 0.006(8) 0.057(9) -0.004(7) C17_7 0.156(11) 0.103(9) 0.295(15) 0.011(10) 0.061(10) -0.005(8) C18_7 0.160(11) 0.097(9) 0.296(15) 0.011(10) 0.066(10) -0.007(8) C19_7 0.160(10) 0.100(8) 0.274(13) 0.013(9) 0.058(9) -0.002(7) C20_7 0.164(12) 0.093(9) 0.279(15) 0.008(9) 0.062(11) -0.004(8) C21_7 0.166(13) 0.103(10) 0.277(15) 0.008(10) 0.057(11) 0.002(8) C22_7 0.161(12) 0.110(9) 0.261(14) 0.009(10) 0.050(11) 0.002(8) C23_7 0.153(10) 0.106(8) 0.256(12) 0.007(9) 0.051(9) 0.005(7) C24_7 0.161(11) 0.107(9) 0.260(14) 0.003(10) 0.058(10) 0.003(8) C25_7 0.153(11) 0.110(9) 0.271(14) 0.001(10) 0.059(10) 0.002(8) C26_7 0.146(10) 0.103(8) 0.258(12) 0.000(8) 0.052(9) -0.004(7) C27_7 0.148(11) 0.100(8) 0.256(14) 0.002(8) 0.059(10) -0.006(7) C28_7 0.153(10) 0.095(7) 0.256(12) 0.013(8) 0.051(9) 0.003(7) C29_7 0.149(10) 0.099(7) 0.265(12) 0.010(8) 0.053(9) -0.001(7) C30_7 0.156(12) 0.102(10) 0.254(12) -0.010(8) 0.072(10) 0.002(9) C31_7 0.185(13) 0.114(11) 0.266(13) 0.005(9) 0.082(11) 0.014(10) C32_7 0.218(12) 0.116(10) 0.273(13) 0.010(9) 0.095(11) 0.012(9) C33_7 0.292(16) 0.132(12) 0.277(13) 0.008(9) 0.095(12) -0.005(11) C34_7 0.313(16) 0.146(13) 0.281(13) 0.018(10) 0.101(12) -0.012(12) C35_7 0.290(15) 0.132(12) 0.283(13) 0.019(9) 0.097(11) 0.003(11) N36_7 0.223(10) 0.124(8) 0.283(12) 0.019(7) 0.102(9) 0.023(7) C37_7 0.204(13) 0.110(10) 0.275(13) 0.007(8) 0.096(11) 0.021(9) C38_7 0.175(13) 0.121(11) 0.257(12) -0.015(9) 0.066(10) -0.022(10) C39_7 0.200(13) 0.112(11) 0.245(13) -0.006(9) 0.065(10) -0.012(10) C40_7 0.220(12) 0.116(10) 0.228(12) 0.001(9) 0.056(10) 0.007(9) C41_7 0.236(14) 0.122(11) 0.228(12) -0.003(9) 0.050(11) 0.023(11) C42_7 0.244(15) 0.131(12) 0.221(12) -0.002(9) 0.045(10) 0.031(11) C43_7 0.235(14) 0.117(11) 0.211(12) -0.005(9) 0.050(10) 0.024(10) N44_7 0.217(11) 0.108(8) 0.211(11) -0.005(8) 0.053(9) 0.007(8) C45_7 0.220(13) 0.114(10) 0.218(12) -0.004(9) 0.057(10) 0.004(9) N1_8 0.251(12) 0.279(14) 0.312(12) -0.014(11) 0.066(9) 0.038(10) C2_8 0.221(12) 0.217(13) 0.308(12) -0.021(11) 0.067(9) 0.011(10) C3_8 0.220(13) 0.182(14) 0.309(14) -0.013(12) 0.071(11) 0.002(11) C4_8 0.215(13) 0.171(14) 0.307(14) -0.018(12) 0.073(11) 0.002(11) C5_8 0.210(13) 0.149(12) 0.300(12) -0.012(10) 0.079(10) -0.008(10) C6_8 0.200(13) 0.157(13) 0.299(12) -0.024(11) 0.072(10) -0.021(11) C7_8 0.215(12) 0.200(13) 0.300(12) -0.022(10) 0.072(9) 0.001(10) C8_8 0.229(12) 0.251(14) 0.301(12) -0.026(11) 0.070(9) 0.018(10) C9_8 0.219(13) 0.264(16) 0.294(14) -0.039(13) 0.065(11) 0.017(12) C10_8 0.225(12) 0.288(16) 0.300(14) -0.044(13) 0.068(11) 0.022(11) C11_8 0.235(14) 0.313(18) 0.304(15) -0.041(14) 0.062(11) 0.033(13) C12_8 0.246(14) 0.319(18) 0.305(14) -0.030(13) 0.065(11) 0.032(13) C13_8 0.247(12) 0.291(15) 0.304(13) -0.022(12) 0.067(10) 0.033(11) C14_8 0.291(14) 0.297(16) 0.343(14) -0.006(12) 0.035(11) 0.044(12) C15_8 0.316(17) 0.314(18) 0.352(17) 0.007(14) 0.029(13) 0.034(14) C16_8 0.338(16) 0.322(18) 0.365(17) 0.011(13) 0.017(13) 0.047(14) C17_8 0.357(19) 0.34(2) 0.380(19) 0.023(15) 0.015(15) 0.040(16) C18_8 0.36(2) 0.34(2) 0.393(19) 0.025(16) 0.001(15) 0.043(16) C19_8 0.356(19) 0.324(19) 0.387(18) 0.021(14) 0.005(14) 0.050(15) C20_8 0.36(2) 0.32(2) 0.39(2) 0.024(16) -0.006(16) 0.049(17) C21_8 0.36(2) 0.32(2) 0.40(2) 0.035(17) -0.003(16) 0.051(17) C22_8 0.355(19) 0.32(2) 0.40(2) 0.030(16) 0.001(15) 0.058(16) C23_8 0.343(17) 0.310(19) 0.382(19) 0.016(14) 0.008(14) 0.059(14) C24_8 0.331(18) 0.31(2) 0.38(2) 0.012(15) 0.013(15) 0.062(15) C25_8 0.315(17) 0.294(19) 0.37(2) 0.002(15) 0.017(14) 0.062(15) C26_8 0.311(16) 0.285(17) 0.362(17) -0.009(13) 0.022(13) 0.062(13) C27_8 0.295(15) 0.288(18) 0.358(17) -0.002(14) 0.033(12) 0.051(13) C28_8 0.344(17) 0.310(18) 0.380(17) 0.010(13) 0.010(13) 0.054(14) C29_8 0.332(16) 0.304(17) 0.365(17) 0.001(13) 0.019(13) 0.054(13) C30_8 0.211(14) 0.132(12) 0.298(12) -0.007(10) 0.085(10) -0.003(11) C31_8 0.196(13) 0.102(11) 0.295(12) 0.000(10) 0.095(10) 0.005(10) C32_8 0.178(11) 0.093(10) 0.293(11) 0.005(9) 0.103(9) -0.003(8) C33_8 0.181(12) 0.093(10) 0.295(13) 0.006(10) 0.107(11) -0.010(9) C34_8 0.184(13) 0.102(10) 0.296(14) 0.010(10) 0.108(11) 0.001(9) C35_8 0.198(13) 0.112(11) 0.291(13) 0.013(9) 0.113(10) 0.014(9) N36_8 0.199(9) 0.112(8) 0.286(11) 0.015(8) 0.116(8) 0.016(7) C37_8 0.188(12) 0.105(10) 0.288(11) 0.010(9) 0.114(9) 0.008(9) C38_8 0.222(12) 0.267(17) 0.301(16) -0.054(14) 0.067(11) 0.012(11) C39_8 0.218(11) 0.233(15) 0.285(16) -0.057(13) 0.065(11) 0.002(10) C40_8 0.219(11) 0.182(12) 0.260(14) -0.048(10) 0.065(10) 0.001(9) C41_8 0.223(13) 0.182(13) 0.270(15) -0.053(11) 0.069(12) -0.001(11) C42_8 0.219(13) 0.162(12) 0.268(15) -0.046(11) 0.070(12) 0.000(10) C43_8 0.218(13) 0.152(12) 0.249(14) -0.037(10) 0.070(11) -0.001(10) N44_8 0.207(9) 0.126(8) 0.220(10) -0.010(7) 0.067(8) 0.009(7) C45_8 0.211(10) 0.157(12) 0.225(14) -0.024(10) 0.061(10) 0.005(9) N1_9 0.190(9) 0.278(13) 0.258(11) 0.078(10) 0.029(8) -0.040(9) C2_9 0.190(10) 0.240(14) 0.248(11) 0.054(10) 0.040(9) -0.030(10) C3_9 0.200(12) 0.271(17) 0.261(13) 0.069(11) 0.050(10) -0.027(12) C4_9 0.199(12) 0.272(16) 0.273(14) 0.067(12) 0.058(10) -0.017(12) C5_9 0.190(11) 0.234(14) 0.271(14) 0.057(12) 0.066(10) -0.007(10) C6_9 0.177(11) 0.188(14) 0.258(13) 0.038(11) 0.058(9) -0.008(10) C7_9 0.176(10) 0.185(12) 0.239(11) 0.032(9) 0.054(8) -0.008(9) C8_9 0.168(10) 0.148(11) 0.234(11) 0.018(9) 0.050(8) -0.003(9) C9_9 0.160(11) 0.120(11) 0.225(11) 0.007(9) 0.052(8) 0.002(9) C10_9 0.163(11) 0.124(11) 0.224(10) 0.007(9) 0.052(9) -0.002(9) C11_9 0.162(11) 0.138(12) 0.236(12) 0.020(10) 0.050(9) -0.007(10) C12_9 0.171(11) 0.155(13) 0.239(12) 0.024(10) 0.049(9) -0.007(10) C13_9 0.171(10) 0.185(12) 0.246(11) 0.039(9) 0.045(8) -0.008(9) C14_9 0.206(11) 0.356(17) 0.310(14) 0.131(12) 0.006(10) -0.068(11) C15_9 0.213(12) 0.381(19) 0.331(17) 0.136(14) 0.012(11) -0.059(13) C16_9 0.225(13) 0.416(19) 0.360(17) 0.150(14) -0.006(12) -0.062(13) C17_9 0.229(15) 0.44(2) 0.378(19) 0.145(16) -0.005(13) -0.054(15) C18_9 0.238(15) 0.44(2) 0.39(2) 0.164(17) -0.012(14) -0.061(15) C19_9 0.244(14) 0.43(2) 0.38(2) 0.171(16) -0.017(13) -0.075(14) C20_9 0.258(15) 0.46(2) 0.41(2) 0.165(18) -0.018(14) -0.084(16) C21_9 0.267(17) 0.47(3) 0.42(2) 0.155(18) -0.023(15) -0.076(17) C22_9 0.254(16) 0.47(2) 0.41(2) 0.154(18) -0.028(15) -0.081(16) C23_9 0.253(15) 0.45(2) 0.387(19) 0.150(15) -0.026(13) -0.083(15) C24_9 0.249(16) 0.45(2) 0.382(19) 0.133(16) -0.031(14) -0.091(16) C25_9 0.254(16) 0.45(2) 0.368(18) 0.115(16) -0.023(14) -0.085(16) C26_9 0.230(13) 0.42(2) 0.351(17) 0.132(14) -0.016(12) -0.090(13) C27_9 0.224(13) 0.392(19) 0.316(16) 0.118(13) 0.001(11) -0.085(13) C28_9 0.247(13) 0.43(2) 0.376(18) 0.167(15) -0.016(12) -0.082(14) C29_9 0.237(13) 0.414(19) 0.354(17) 0.153(14) -0.009(12) -0.078(13) C30_9 0.187(11) 0.225(15) 0.307(16) 0.075(14) 0.079(11) 0.003(10) C31_9 0.188(11) 0.210(15) 0.351(17) 0.101(14) 0.093(11) 0.014(10) C32_9 0.186(10) 0.190(13) 0.383(16) 0.110(12) 0.105(10) 0.027(9) C33_9 0.191(12) 0.208(15) 0.409(17) 0.132(13) 0.111(12) 0.034(11) C34_9 0.191(13) 0.208(15) 0.415(17) 0.143(13) 0.113(12) 0.030(11) C35_9 0.183(12) 0.195(14) 0.397(17) 0.126(12) 0.123(11) 0.031(10) N36_9 0.179(9) 0.150(11) 0.361(15) 0.085(10) 0.120(9) 0.027(8) C37_9 0.179(10) 0.157(13) 0.363(16) 0.095(12) 0.116(10) 0.025(9) C38_9 0.173(12) 0.102(11) 0.220(10) 0.004(9) 0.056(9) 0.001(10) C39_9 0.178(12) 0.099(10) 0.217(10) 0.003(9) 0.053(9) -0.002(10) C40_9 0.185(12) 0.112(11) 0.217(10) 0.004(8) 0.057(9) 0.001(8) C41_9 0.191(12) 0.111(11) 0.221(12) 0.006(10) 0.054(10) -0.003(9) C42_9 0.208(13) 0.130(11) 0.222(13) 0.010(10) 0.055(11) -0.010(10) C43_9 0.215(13) 0.139(12) 0.217(12) 0.014(9) 0.052(10) -0.020(9) N44_9 0.212(10) 0.126(9) 0.212(10) 0.011(7) 0.050(8) -0.016(7) C45_9 0.194(12) 0.119(11) 0.213(10) 0.008(8) 0.056(9) -0.009(9) N1_10 0.162(10) 0.091(7) 0.296(11) 0.004(7) 0.077(8) 0.000(6) C2_10 0.162(11) 0.093(8) 0.300(12) 0.009(8) 0.077(9) 0.009(7) C3_10 0.166(12) 0.104(10) 0.309(14) 0.019(9) 0.080(10) 0.015(9) C4_10 0.162(12) 0.112(10) 0.307(14) 0.013(10) 0.076(11) 0.015(9) C5_10 0.159(11) 0.110(9) 0.301(13) 0.017(9) 0.071(9) 0.021(8) C6_10 0.154(12) 0.104(10) 0.293(13) 0.009(9) 0.063(10) 0.016(8) C7_10 0.155(10) 0.095(8) 0.291(12) 0.010(8) 0.066(9) 0.011(7) C8_10 0.151(10) 0.089(8) 0.284(12) 0.007(8) 0.064(9) 0.007(7) C9_10 0.162(11) 0.096(9) 0.275(14) 0.005(9) 0.061(10) 0.003(8) C10_10 0.163(11) 0.103(9) 0.280(13) -0.001(9) 0.065(9) 0.001(8) C11_10 0.162(12) 0.103(9) 0.290(14) -0.004(10) 0.068(10) -0.007(8) C12_10 0.159(12) 0.101(9) 0.296(14) -0.002(9) 0.072(10) 0.001(8) C13_10 0.158(11) 0.092(8) 0.296(12) 0.007(8) 0.074(9) 0.004(7) C14_10 0.157(11) 0.089(7) 0.279(12) 0.006(7) 0.065(10) 0.003(7) C15_10 0.166(12) 0.100(8) 0.278(12) 0.004(8) 0.062(10) 0.007(8) C16_10 0.156(11) 0.099(8) 0.282(11) 0.002(7) 0.066(10) 0.001(8) C17_10 0.172(13) 0.110(10) 0.287(12) -0.001(8) 0.069(10) -0.004(10) C18_10 0.184(13) 0.112(10) 0.292(12) 0.001(9) 0.073(11) -0.002(10) C19_10 0.176(12) 0.110(9) 0.288(12) -0.003(8) 0.076(10) 0.001(9) C20_10 0.191(14) 0.111(10) 0.294(14) -0.004(9) 0.076(12) 0.001(10) C21_10 0.180(13) 0.105(10) 0.294(14) -0.005(9) 0.073(13) 0.000(10) C22_10 0.172(13) 0.102(9) 0.291(14) -0.002(9) 0.073(12) 0.008(9) C23_10 0.153(11) 0.099(9) 0.288(12) 0.001(8) 0.072(10) -0.003(8) C24_10 0.152(12) 0.097(9) 0.282(12) 0.005(8) 0.064(10) 0.004(9) C25_10 0.153(12) 0.098(9) 0.279(12) 0.003(8) 0.065(10) 0.006(9) C26_10 0.153(11) 0.099(8) 0.282(11) 0.006(7) 0.064(10) 0.006(8) C27_10 0.164(13) 0.101(8) 0.281(12) 0.005(8) 0.062(10) 0.001(8) C28_10 0.152(11) 0.105(8) 0.286(11) 0.001(7) 0.071(9) -0.005(8) C29_10 0.136(10) 0.099(8) 0.281(11) 0.002(7) 0.066(9) -0.003(7) C30_10 0.161(13) 0.118(11) 0.309(14) 0.018(10) 0.078(10) 0.021(9) C31_10 0.165(13) 0.126(11) 0.313(14) 0.022(10) 0.084(11) 0.029(10) C32_10 0.174(12) 0.113(10) 0.314(13) 0.029(9) 0.097(10) 0.028(8) C33_10 0.182(13) 0.126(11) 0.333(16) 0.026(10) 0.109(11) 0.021(9) C34_10 0.184(12) 0.129(11) 0.340(16) 0.027(11) 0.111(11) 0.019(9) C35_10 0.184(12) 0.123(11) 0.337(16) 0.021(10) 0.127(11) 0.019(9) N36_10 0.179(10) 0.109(8) 0.326(14) 0.024(8) 0.126(9) 0.020(7) C37_10 0.166(12) 0.115(10) 0.314(14) 0.027(9) 0.110(10) 0.026(8) C38_10 0.167(12) 0.107(10) 0.261(14) 0.000(10) 0.055(10) -0.007(8) C39_10 0.173(12) 0.124(10) 0.242(14) 0.002(10) 0.047(11) -0.015(8) C40_10 0.170(11) 0.121(9) 0.238(12) 0.001(9) 0.045(10) -0.015(8) C41_10 0.175(11) 0.127(11) 0.262(15) 0.004(10) 0.055(11) -0.009(8) C42_10 0.180(11) 0.125(11) 0.270(15) 0.005(11) 0.064(10) -0.011(8) C43_10 0.187(11) 0.115(10) 0.255(14) -0.004(10) 0.058(10) -0.017(8) N44_10 0.188(9) 0.116(7) 0.237(10) -0.001(7) 0.064(9) -0.010(7) C45_10 0.174(11) 0.122(9) 0.239(13) 0.007(9) 0.052(10) -0.008(8) B1_11 0.379(17) 0.351(18) 0.359(14) -0.023(13) 0.155(12) -0.019(14) F2_11 0.48(2) 0.43(2) 0.411(17) 0.006(16) 0.144(16) 0.012(19) F3_11 0.46(2) 0.396(19) 0.43(2) -0.051(15) 0.151(19) -0.007(16) F4_11 0.310(12) 0.277(11) 0.325(9) -0.020(8) 0.095(8) -0.008(9) F5_11 0.405(18) 0.38(2) 0.48(2) -0.026(19) 0.149(15) -0.038(16) B1_12 0.50(3) 0.307(19) 0.316(18) -0.015(14) 0.183(16) -0.006(15) F2_12 0.48(2) 0.237(15) 0.299(16) -0.051(12) 0.169(16) -0.041(16) F3_12 0.50(3) 0.317(17) 0.278(17) -0.014(13) 0.183(16) -0.011(16) F4_12 0.53(3) 0.276(19) 0.326(17) -0.027(14) 0.166(16) 0.008(16) F5_12 0.55(3) 0.36(2) 0.36(2) -0.023(16) 0.187(19) 0.042(17) B1_13 0.38(2) 0.291(18) 0.385(19) -0.007(15) 0.161(15) 0.025(14) F2_13 0.35(2) 0.261(15) 0.334(18) -0.049(13) 0.118(15) -0.002(13) F3_13 0.34(2) 0.326(19) 0.368(18) -0.003(16) 0.142(15) 0.025(15) F4_13 0.41(2) 0.30(2) 0.385(17) 0.000(15) 0.145(15) 0.028(15) F5_13 0.42(2) 0.315(17) 0.45(2) 0.002(16) 0.181(18) 0.002(15) B1_14 0.41(2) 0.36(2) 0.40(2) 0.058(17) 0.170(16) 0.021(17) F2_14 0.40(2) 0.280(18) 0.37(2) 0.064(15) 0.156(16) 0.007(16) F3_14 0.36(2) 0.41(2) 0.40(2) 0.071(17) 0.188(16) 0.036(18) F4_14 0.41(2) 0.39(2) 0.48(3) 0.06(2) 0.152(17) 0.008(18) F5_14 0.47(3) 0.37(2) 0.45(2) 0.045(17) 0.18(2) 0.035(17) B1_15 0.267(15) 0.202(15) 0.462(19) 0.053(12) 0.198(13) 0.028(12) F2_15 0.263(14) 0.223(13) 0.50(2) 0.082(12) 0.226(14) 0.043(10) F3_15 0.225(12) 0.108(8) 0.398(17) 0.015(9) 0.151(11) 0.016(8) F4_15 0.263(13) 0.243(16) 0.51(2) 0.058(14) 0.181(13) 0.023(10) F5_15 0.329(18) 0.245(14) 0.48(2) 0.024(12) 0.209(15) 0.034(12) B1_16 0.354(19) 0.346(18) 0.327(17) 0.014(14) 0.148(14) -0.001(14) F2_16 0.36(2) 0.357(18) 0.341(19) 0.027(15) 0.152(16) -0.003(15) F3_16 0.329(18) 0.345(17) 0.292(17) -0.002(14) 0.118(14) -0.009(14) F4_16 0.380(19) 0.36(2) 0.358(17) 0.011(16) 0.116(14) 0.001(15) F5_16 0.37(2) 0.273(17) 0.330(16) 0.021(13) 0.165(14) -0.012(15) B1_17 0.256(15) 0.210(14) 0.349(16) -0.036(11) 0.142(12) -0.050(12) F2_17 0.249(14) 0.223(12) 0.371(17) -0.047(11) 0.143(12) -0.059(10) F3_17 0.329(17) 0.219(13) 0.342(16) -0.029(10) 0.155(13) -0.043(11) F4_17 0.268(13) 0.254(15) 0.396(18) -0.066(13) 0.138(11) -0.046(10) F5_17 0.225(12) 0.150(9) 0.316(14) -0.003(9) 0.108(10) -0.028(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0112 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.5543 1.5185 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0283 0.0171 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0028 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N36_4 Pd1_1 N36_3 90.9(8) . . ? N36_4 Pd1_1 N36_2 176.7(8) . . ? N36_3 Pd1_1 N36_2 91.1(7) . . ? N36_4 Pd1_1 N36_5 88.2(8) . . ? N36_3 Pd1_1 N36_5 178.9(8) . . ? N36_2 Pd1_1 N36_5 89.8(8) . . ? F4_11 Pd2_1 N44_5 104.8(8) . . ? F4_11 Pd2_1 N44_2 97.1(8) . . ? N44_5 Pd2_1 N44_2 90.0(6) . . ? F4_11 Pd2_1 N44_3 73.9(8) . . ? N44_5 Pd2_1 N44_3 178.6(7) . . ? N44_2 Pd2_1 N44_3 90.8(6) . . ? F4_11 Pd2_1 N44_4 81.5(8) . . ? N44_5 Pd2_1 N44_4 91.0(6) . . ? N44_2 Pd2_1 N44_4 178.4(7) . . ? N44_3 Pd2_1 N44_4 88.2(6) . . ? C13_2 N1_2 C2_2 108.7(7) . . ? C13_2 N1_2 C14_2 127.9(9) . . ? C2_2 N1_2 C14_2 122.6(9) . . ? C3_2 C2_2 N1_2 128.3(9) . . ? C3_2 C2_2 C7_2 122.7(8) . . ? N1_2 C2_2 C7_2 108.8(7) . . ? C4_2 C3_2 C2_2 117.4(11) . . ? C4_2 C3_2 H3_2 121.3 . . ? C2_2 C3_2 H3_2 121.3 . . ? C3_2 C4_2 C5_2 121.0(11) . . ? C3_2 C4_2 H4_2 119.5 . . ? C5_2 C4_2 H4_2 119.5 . . ? C6_2 C5_2 C4_2 121.6(9) . . ? C6_2 C5_2 C30_2 120.9(12) . . ? C4_2 C5_2 C30_2 117.5(11) . . ? C7_2 C6_2 C5_2 118.3(9) . . ? C7_2 C6_2 H6_2 120.8 . . ? C5_2 C6_2 H6_2 120.8 . . ? C6_2 C7_2 C2_2 119.0(8) . . ? C6_2 C7_2 C8_2 134.1(10) . . ? C2_2 C7_2 C8_2 106.8(7) . . ? C9_2 C8_2 C13_2 119.1(8) . . ? C9_2 C8_2 C7_2 133.7(10) . . ? C13_2 C8_2 C7_2 107.2(7) . . ? C8_2 C9_2 C10_2 119.2(10) . . ? C8_2 C9_2 H9_2 120.4 . . ? C10_2 C9_2 H9_2 120.4 . . ? C9_2 C10_2 C11_2 120.8(9) . . ? C9_2 C10_2 C38_2 119.4(11) . . ? C11_2 C10_2 C38_2 119.8(11) . . ? C12_2 C11_2 C10_2 120.7(11) . . ? C12_2 C11_2 H11_2 119.6 . . ? C10_2 C11_2 H11_2 119.6 . . ? C11_2 C12_2 C13_2 118.6(11) . . ? C11_2 C12_2 H12_2 120.7 . . ? C13_2 C12_2 H12_2 120.7 . . ? C12_2 C13_2 N1_2 130.0(9) . . ? C12_2 C13_2 C8_2 121.6(8) . . ? N1_2 C13_2 C8_2 108.5(7) . . ? C27_2 C14_2 C15_2 122.0(11) . . ? C27_2 C14_2 N1_2 117.8(13) . . ? C15_2 C14_2 N1_2 120.1(13) . . ? C14_2 C15_2 C16_2 119.2(12) . . ? C14_2 C15_2 H15_2 120.4 . . ? C16_2 C15_2 H15_2 120.4 . . ? C15_2 C16_2 C29_2 119.0(11) . . ? C15_2 C16_2 C17_2 121.6(12) . . ? C29_2 C16_2 C17_2 119.3(11) . . ? C18_2 C17_2 C16_2 119.7(12) . . ? C18_2 C17_2 H17_2 120.1 . . ? C16_2 C17_2 H17_2 120.1 . . ? C17_2 C18_2 C19_2 122.3(12) . . ? C17_2 C18_2 H18_2 118.9 . . ? C19_2 C18_2 H18_2 118.9 . . ? C28_2 C19_2 C18_2 119.5(11) . . ? C28_2 C19_2 C20_2 117.2(10) . . ? C18_2 C19_2 C20_2 123.2(12) . . ? C21_2 C20_2 C19_2 121.2(12) . . ? C21_2 C20_2 H20_2 119.4 . . ? C19_2 C20_2 H20_2 119.4 . . ? C20_2 C21_2 C22_2 122.6(12) . . ? C20_2 C21_2 H21_2 118.7 . . ? C22_2 C21_2 H21_2 118.7 . . ? C21_2 C22_2 C23_2 119.3(12) . . ? C21_2 C22_2 H22_2 120.4 . . ? C23_2 C22_2 H22_2 120.4 . . ? C24_2 C23_2 C22_2 122.0(12) . . ? C24_2 C23_2 C28_2 119.4(11) . . ? C22_2 C23_2 C28_2 118.5(10) . . ? C25_2 C24_2 C23_2 120.9(12) . . ? C25_2 C24_2 H24_2 119.6 . . ? C23_2 C24_2 H24_2 119.6 . . ? C24_2 C25_2 C26_2 120.8(12) . . ? C24_2 C25_2 H25_2 119.6 . . ? C26_2 C25_2 H25_2 119.6 . . ? C25_2 C26_2 C29_2 120.5(11) . . ? C25_2 C26_2 C27_2 121.9(12) . . ? C29_2 C26_2 C27_2 117.5(11) . . ? C14_2 C27_2 C26_2 120.7(13) . . ? C14_2 C27_2 H27_2 119.6 . . ? C26_2 C27_2 H27_2 119.6 . . ? C19_2 C28_2 C23_2 121.1(10) . . ? C19_2 C28_2 C29_2 119.1(10) . . ? C23_2 C28_2 C29_2 119.7(10) . . ? C26_2 C29_2 C16_2 121.3(10) . . ? C26_2 C29_2 C28_2 118.6(10) . . ? C16_2 C29_2 C28_2 120.0(10) . . ? C31_2 C30_2 C5_2 172(2) . . ? C30_2 C31_2 C32_2 178(2) . . ? C33_2 C32_2 C37_2 118.7(9) . . ? C33_2 C32_2 C31_2 120.7(13) . . ? C37_2 C32_2 C31_2 120.5(13) . . ? C34_2 C33_2 C32_2 118.7(11) . . ? C34_2 C33_2 H33_2 120.6 . . ? C32_2 C33_2 H33_2 120.6 . . ? C35_2 C34_2 C33_2 118.6(12) . . ? C35_2 C34_2 H34_2 120.7 . . ? C33_2 C34_2 H34_2 120.7 . . ? N36_2 C35_2 C34_2 123.4(12) . . ? N36_2 C35_2 H35_2 118.3 . . ? C34_2 C35_2 H35_2 118.3 . . ? C35_2 N36_2 C37_2 118.8(12) . . ? C35_2 N36_2 Pd1_1 123.2(12) . . ? C37_2 N36_2 Pd1_1 117.0(12) . . ? N36_2 C37_2 C32_2 121.9(11) . . ? N36_2 C37_2 H37_2 119.0 . . ? C32_2 C37_2 H37_2 119.0 . . ? C39_2 C38_2 C10_2 177(2) . . ? C38_2 C39_2 C40_2 175(2) . . ? C41_2 C40_2 C45_2 116.9(9) . . ? C41_2 C40_2 C39_2 121.8(12) . . ? C45_2 C40_2 C39_2 121.3(12) . . ? C42_2 C41_2 C40_2 119.6(11) . . ? C42_2 C41_2 H41_2 120.2 . . ? C40_2 C41_2 H41_2 120.2 . . ? C43_2 C42_2 C41_2 119.1(12) . . ? C43_2 C42_2 H42_2 120.5 . . ? C41_2 C42_2 H42_2 120.5 . . ? N44_2 C43_2 C42_2 122.9(12) . . ? N44_2 C43_2 H43_2 118.6 . . ? C42_2 C43_2 H43_2 118.6 . . ? C45_2 N44_2 C43_2 117.3(11) . . ? C45_2 N44_2 Pd2_1 120.3(11) . . ? C43_2 N44_2 Pd2_1 122.2(11) . . ? N44_2 C45_2 C40_2 124.3(11) . . ? N44_2 C45_2 H45_2 117.8 . . ? C40_2 C45_2 H45_2 117.8 . . ? C13_3 N1_3 C2_3 108.9(7) . . ? C13_3 N1_3 C14_3 127.3(9) . . ? C2_3 N1_3 C14_3 123.6(9) . . ? C3_3 C2_3 N1_3 129.8(9) . . ? C3_3 C2_3 C7_3 121.4(8) . . ? N1_3 C2_3 C7_3 108.8(7) . . ? C4_3 C3_3 C2_3 118.2(11) . . ? C4_3 C3_3 H3_3 120.9 . . ? C2_3 C3_3 H3_3 120.9 . . ? C3_3 C4_3 C5_3 121.9(11) . . ? C3_3 C4_3 H4_3 119.0 . . ? C5_3 C4_3 H4_3 119.0 . . ? C6_3 C5_3 C4_3 120.1(9) . . ? C6_3 C5_3 C30_3 120.3(11) . . ? C4_3 C5_3 C30_3 119.5(11) . . ? C5_3 C6_3 C7_3 119.1(10) . . ? C5_3 C6_3 H6_3 120.5 . . ? C7_3 C6_3 H6_3 120.5 . . ? C6_3 C7_3 C2_3 119.3(8) . . ? C6_3 C7_3 C8_3 134.0(10) . . ? C2_3 C7_3 C8_3 106.7(7) . . ? C9_3 C8_3 C13_3 118.9(8) . . ? C9_3 C8_3 C7_3 134.2(10) . . ? C13_3 C8_3 C7_3 106.8(7) . . ? C10_3 C9_3 C8_3 119.3(10) . . ? C10_3 C9_3 H9_3 120.4 . . ? C8_3 C9_3 H9_3 120.4 . . ? C9_3 C10_3 C11_3 121.5(9) . . ? C9_3 C10_3 C38_3 118.8(12) . . ? C11_3 C10_3 C38_3 119.6(12) . . ? C12_3 C11_3 C10_3 119.6(11) . . ? C12_3 C11_3 H11_3 120.2 . . ? C10_3 C11_3 H11_3 120.2 . . ? C11_3 C12_3 C13_3 119.4(11) . . ? C11_3 C12_3 H12_3 120.3 . . ? C13_3 C12_3 H12_3 120.3 . . ? N1_3 C13_3 C12_3 130.0(9) . . ? N1_3 C13_3 C8_3 108.7(7) . . ? C12_3 C13_3 C8_3 121.3(8) . . ? C15_3 C14_3 C27_3 119.4(12) . . ? C15_3 C14_3 N1_3 121.5(14) . . ? C27_3 C14_3 N1_3 119.1(13) . . ? C14_3 C15_3 C16_3 121.7(13) . . ? C14_3 C15_3 H15_3 119.2 . . ? C16_3 C15_3 H15_3 119.2 . . ? C17_3 C16_3 C29_3 118.3(11) . . ? C17_3 C16_3 C15_3 123.1(12) . . ? C29_3 C16_3 C15_3 118.6(11) . . ? C18_3 C17_3 C16_3 122.3(13) . . ? C18_3 C17_3 H17_3 118.9 . . ? C16_3 C17_3 H17_3 118.9 . . ? C17_3 C18_3 C19_3 120.9(13) . . ? C17_3 C18_3 H18_3 119.6 . . ? C19_3 C18_3 H18_3 119.6 . . ? C28_3 C19_3 C18_3 118.7(12) . . ? C28_3 C19_3 C20_3 118.5(11) . . ? C18_3 C19_3 C20_3 122.7(13) . . ? C21_3 C20_3 C19_3 120.5(13) . . ? C21_3 C20_3 H20_3 119.7 . . ? C19_3 C20_3 H20_3 119.7 . . ? C20_3 C21_3 C22_3 121.3(12) . . ? C20_3 C21_3 H21_3 119.4 . . ? C22_3 C21_3 H21_3 119.4 . . ? C21_3 C22_3 C23_3 121.4(13) . . ? C21_3 C22_3 H22_3 119.3 . . ? C23_3 C22_3 H22_3 119.3 . . ? C28_3 C23_3 C24_3 118.7(12) . . ? C28_3 C23_3 C22_3 117.5(11) . . ? C24_3 C23_3 C22_3 123.8(13) . . ? C25_3 C24_3 C23_3 122.2(13) . . ? C25_3 C24_3 H24_3 118.9 . . ? C23_3 C24_3 H24_3 118.9 . . ? C24_3 C25_3 C26_3 120.7(13) . . ? C24_3 C25_3 H25_3 119.7 . . ? C26_3 C25_3 H25_3 119.7 . . ? C27_3 C26_3 C29_3 118.3(11) . . ? C27_3 C26_3 C25_3 123.3(12) . . ? C29_3 C26_3 C25_3 118.5(11) . . ? C14_3 C27_3 C26_3 122.1(13) . . ? C14_3 C27_3 H27_3 119.0 . . ? C26_3 C27_3 H27_3 119.0 . . ? C23_3 C28_3 C19_3 120.6(10) . . ? C23_3 C28_3 C29_3 119.5(11) . . ? C19_3 C28_3 C29_3 119.9(11) . . ? C16_3 C29_3 C26_3 119.9(10) . . ? C16_3 C29_3 C28_3 119.7(11) . . ? C26_3 C29_3 C28_3 120.4(11) . . ? C31_3 C30_3 C5_3 171.7(19) . . ? C30_3 C31_3 C32_3 175.0(17) . . ? C37_3 C32_3 C33_3 117.7(9) . . ? C37_3 C32_3 C31_3 122.3(13) . . ? C33_3 C32_3 C31_3 120.1(13) . . ? C34_3 C33_3 C32_3 117.9(11) . . ? C34_3 C33_3 H33_3 121.0 . . ? C32_3 C33_3 H33_3 121.0 . . ? C33_3 C34_3 C35_3 118.6(12) . . ? C33_3 C34_3 H34_3 120.7 . . ? C35_3 C34_3 H34_3 120.7 . . ? N36_3 C35_3 C34_3 126.0(13) . . ? N36_3 C35_3 H35_3 117.0 . . ? C34_3 C35_3 H35_3 117.0 . . ? C35_3 N36_3 C37_3 114.3(12) . . ? C35_3 N36_3 Pd1_1 125.5(13) . . ? C37_3 N36_3 Pd1_1 120.2(12) . . ? N36_3 C37_3 C32_3 125.5(11) . . ? N36_3 C37_3 H37_3 117.3 . . ? C32_3 C37_3 H37_3 117.3 . . ? C39_3 C38_3 C10_3 179(2) . . ? C38_3 C39_3 C40_3 175.6(18) . . ? C41_3 C40_3 C45_3 117.9(9) . . ? C41_3 C40_3 C39_3 120.1(12) . . ? C45_3 C40_3 C39_3 121.9(12) . . ? C42_3 C41_3 C40_3 119.2(11) . . ? C42_3 C41_3 H41_3 120.4 . . ? C40_3 C41_3 H41_3 120.4 . . ? C43_3 C42_3 C41_3 118.1(12) . . ? C43_3 C42_3 H42_3 120.9 . . ? C41_3 C42_3 H42_3 120.9 . . ? N44_3 C43_3 C42_3 124.3(12) . . ? N44_3 C43_3 H43_3 117.8 . . ? C42_3 C43_3 H43_3 117.8 . . ? C43_3 N44_3 C45_3 117.1(12) . . ? C43_3 N44_3 Pd2_1 122.5(12) . . ? C45_3 N44_3 Pd2_1 118.8(11) . . ? N44_3 C45_3 C40_3 123.2(11) . . ? N44_3 C45_3 H45_3 118.4 . . ? C40_3 C45_3 H45_3 118.4 . . ? C13_4 N1_4 C2_4 108.7(7) . . ? C13_4 N1_4 C14_4 124.3(9) . . ? C2_4 N1_4 C14_4 126.8(9) . . ? C3_4 C2_4 N1_4 130.1(9) . . ? C3_4 C2_4 C7_4 121.4(8) . . ? N1_4 C2_4 C7_4 108.5(7) . . ? C4_4 C3_4 C2_4 118.5(11) . . ? C4_4 C3_4 H3_4 120.7 . . ? C2_4 C3_4 H3_4 120.7 . . ? C3_4 C4_4 C5_4 120.6(11) . . ? C3_4 C4_4 H4A_4 119.7 . . ? C5_4 C4_4 H4A_4 119.7 . . ? C6_4 C5_4 C4_4 120.9(9) . . ? C6_4 C5_4 C30_4 118.7(12) . . ? C4_4 C5_4 C30_4 120.4(12) . . ? C7_4 C6_4 C5_4 118.8(10) . . ? C7_4 C6_4 H6_4 120.6 . . ? C5_4 C6_4 H6_4 120.6 . . ? C6_4 C7_4 C2_4 119.7(9) . . ? C6_4 C7_4 C8_4 133.0(10) . . ? C2_4 C7_4 C8_4 107.2(7) . . ? C9_4 C8_4 C13_4 119.0(8) . . ? C9_4 C8_4 C7_4 134.4(10) . . ? C13_4 C8_4 C7_4 106.6(7) . . ? C8_4 C9_4 C10_4 118.9(9) . . ? C8_4 C9_4 H9_4 120.6 . . ? C10_4 C9_4 H9_4 120.6 . . ? C11_4 C10_4 C9_4 120.8(9) . . ? C11_4 C10_4 C38_4 119.3(11) . . ? C9_4 C10_4 C38_4 119.9(11) . . ? C12_4 C11_4 C10_4 121.5(11) . . ? C12_4 C11_4 H11_4 119.3 . . ? C10_4 C11_4 H11_4 119.3 . . ? C11_4 C12_4 C13_4 117.5(10) . . ? C11_4 C12_4 H12_4 121.3 . . ? C13_4 C12_4 H12_4 121.3 . . ? C12_4 C13_4 N1_4 128.8(9) . . ? C12_4 C13_4 C8_4 122.2(8) . . ? N1_4 C13_4 C8_4 108.9(7) . . ? C15_4 C14_4 C27_4 120.7(11) . . ? C15_4 C14_4 N1_4 120.7(12) . . ? C27_4 C14_4 N1_4 118.6(12) . . ? C14_4 C15_4 C16_4 120.9(12) . . ? C14_4 C15_4 H15_4 119.5 . . ? C16_4 C15_4 H15_4 119.5 . . ? C15_4 C16_4 C29_4 118.3(10) . . ? C15_4 C16_4 C17_4 121.8(11) . . ? C29_4 C16_4 C17_4 119.8(10) . . ? C18_4 C17_4 C16_4 121.4(12) . . ? C18_4 C17_4 H17_4 119.3 . . ? C16_4 C17_4 H17_4 119.3 . . ? C17_4 C18_4 C19_4 120.2(12) . . ? C17_4 C18_4 H18_4 119.9 . . ? C19_4 C18_4 H18_4 119.9 . . ? C18_4 C19_4 C20_4 122.6(12) . . ? C18_4 C19_4 C28_4 119.4(11) . . ? C20_4 C19_4 C28_4 117.9(10) . . ? C21_4 C20_4 C19_4 121.4(12) . . ? C21_4 C20_4 H20A_4 119.3 . . ? C19_4 C20_4 H20A_4 119.3 . . ? C20_4 C21_4 C22_4 121.3(12) . . ? C20_4 C21_4 H21_4 119.4 . . ? C22_4 C21_4 H21_4 119.4 . . ? C21_4 C22_4 C23_4 120.3(12) . . ? C21_4 C22_4 H22_4 119.9 . . ? C23_4 C22_4 H22_4 119.9 . . ? C24_4 C23_4 C28_4 118.4(11) . . ? C24_4 C23_4 C22_4 122.7(12) . . ? C28_4 C23_4 C22_4 118.8(10) . . ? C25_4 C24_4 C23_4 122.5(12) . . ? C25_4 C24_4 H24_4 118.8 . . ? C23_4 C24_4 H24_4 118.8 . . ? C24_4 C25_4 C26_4 120.1(12) . . ? C24_4 C25_4 H25_4 120.0 . . ? C26_4 C25_4 H25_4 120.0 . . ? C27_4 C26_4 C25_4 122.1(11) . . ? C27_4 C26_4 C29_4 118.5(10) . . ? C25_4 C26_4 C29_4 119.4(10) . . ? C14_4 C27_4 C26_4 120.5(12) . . ? C14_4 C27_4 H27_4 119.7 . . ? C26_4 C27_4 H27_4 119.7 . . ? C23_4 C28_4 C19_4 120.2(10) . . ? C23_4 C28_4 C29_4 119.6(10) . . ? C19_4 C28_4 C29_4 120.1(10) . . ? C16_4 C29_4 C26_4 121.0(9) . . ? C16_4 C29_4 C28_4 119.0(10) . . ? C26_4 C29_4 C28_4 120.0(10) . . ? C31_4 C30_4 C5_4 176(2) . . ? C30_4 C31_4 C32_4 170(2) . . ? C37_4 C32_4 C33_4 117.5(9) . . ? C37_4 C32_4 C31_4 121.4(14) . . ? C33_4 C32_4 C31_4 120.9(14) . . ? C34_4 C33_4 C32_4 119.6(11) . . ? C34_4 C33_4 H33_4 120.2 . . ? C32_4 C33_4 H33_4 120.2 . . ? C33_4 C34_4 C35_4 117.7(12) . . ? C33_4 C34_4 H34_4 121.2 . . ? C35_4 C34_4 H34_4 121.2 . . ? N36_4 C35_4 C34_4 123.5(13) . . ? N36_4 C35_4 H35_4 118.3 . . ? C34_4 C35_4 H35_4 118.3 . . ? C35_4 N36_4 C37_4 118.6(13) . . ? C35_4 N36_4 Pd1_1 117.0(14) . . ? C37_4 N36_4 Pd1_1 121.4(14) . . ? N36_4 C37_4 C32_4 122.9(11) . . ? N36_4 C37_4 H37_4 118.5 . . ? C32_4 C37_4 H37_4 118.5 . . ? C39_4 C38_4 C10_4 171.4(19) . . ? C38_4 C39_4 C40_4 175.6(19) . . ? C41_4 C40_4 C45_4 117.6(9) . . ? C41_4 C40_4 C39_4 121.3(13) . . ? C45_4 C40_4 C39_4 120.8(13) . . ? C42_4 C41_4 C40_4 119.1(11) . . ? C42_4 C41_4 H41_4 120.5 . . ? C40_4 C41_4 H41_4 120.5 . . ? C41_4 C42_4 C43_4 118.7(12) . . ? C41_4 C42_4 H42_4 120.7 . . ? C43_4 C42_4 H42_4 120.7 . . ? N44_4 C43_4 C42_4 123.4(12) . . ? N44_4 C43_4 H43_4 118.3 . . ? C42_4 C43_4 H43_4 118.3 . . ? C43_4 N44_4 C45_4 117.7(12) . . ? C43_4 N44_4 Pd2_1 122.2(12) . . ? C45_4 N44_4 Pd2_1 120.1(12) . . ? N44_4 C45_4 C40_4 123.5(11) . . ? N44_4 C45_4 H45_4 118.3 . . ? C40_4 C45_4 H45_4 118.3 . . ? C13_5 N1_5 C2_5 108.8(7) . . ? C13_5 N1_5 C14_5 126.5(10) . . ? C2_5 N1_5 C14_5 124.7(10) . . ? C3_5 C2_5 N1_5 128.9(10) . . ? C3_5 C2_5 C7_5 122.6(9) . . ? N1_5 C2_5 C7_5 108.4(7) . . ? C4_5 C3_5 C2_5 117.6(11) . . ? C4_5 C3_5 H3_5 121.2 . . ? C2_5 C3_5 H3_5 121.2 . . ? C3_5 C4_5 C5_5 120.8(11) . . ? C3_5 C4_5 H4_5 119.6 . . ? C5_5 C4_5 H4_5 119.6 . . ? C4_5 C5_5 C6_5 122.0(10) . . ? C4_5 C5_5 C30_5 119.7(12) . . ? C6_5 C5_5 C30_5 118.2(12) . . ? C5_5 C6_5 C7_5 118.0(10) . . ? C5_5 C6_5 H6_5 121.0 . . ? C7_5 C6_5 H6_5 121.0 . . ? C6_5 C7_5 C2_5 118.9(9) . . ? C6_5 C7_5 C8_5 133.8(10) . . ? C2_5 C7_5 C8_5 107.2(8) . . ? C9_5 C8_5 C13_5 119.4(9) . . ? C9_5 C8_5 C7_5 133.9(10) . . ? C13_5 C8_5 C7_5 106.7(8) . . ? C10_5 C9_5 C8_5 119.1(10) . . ? C10_5 C9_5 H9_5 120.5 . . ? C8_5 C9_5 H9_5 120.5 . . ? C9_5 C10_5 C11_5 120.7(9) . . ? C9_5 C10_5 C38_5 118.6(11) . . ? C11_5 C10_5 C38_5 120.5(12) . . ? C12_5 C11_5 C10_5 121.1(11) . . ? C12_5 C11_5 H11_5 119.4 . . ? C10_5 C11_5 H11_5 119.4 . . ? C11_5 C12_5 C13_5 118.0(11) . . ? C11_5 C12_5 H12_5 121.0 . . ? C13_5 C12_5 H12_5 121.0 . . ? C12_5 C13_5 N1_5 129.6(9) . . ? C12_5 C13_5 C8_5 121.6(9) . . ? N1_5 C13_5 C8_5 108.8(7) . . ? C15_5 C14_5 C27_5 122.4(12) . . ? C15_5 C14_5 N1_5 120.2(13) . . ? C27_5 C14_5 N1_5 117.4(13) . . ? C14_5 C15_5 C16_5 119.1(13) . . ? C14_5 C15_5 H15_5 120.5 . . ? C16_5 C15_5 H15_5 120.5 . . ? C15_5 C16_5 C29_5 119.5(11) . . ? C15_5 C16_5 C17_5 121.2(12) . . ? C29_5 C16_5 C17_5 119.3(11) . . ? C18_5 C17_5 C16_5 120.4(13) . . ? C18_5 C17_5 H17_5 119.8 . . ? C16_5 C17_5 H17_5 119.8 . . ? C17_5 C18_5 C19_5 121.9(13) . . ? C17_5 C18_5 H18_5 119.1 . . ? C19_5 C18_5 H18_5 119.1 . . ? C28_5 C19_5 C18_5 119.5(12) . . ? C28_5 C19_5 C20_5 118.3(11) . . ? C18_5 C19_5 C20_5 122.2(13) . . ? C21_5 C20_5 C19_5 120.9(13) . . ? C21_5 C20_5 H20_5 119.6 . . ? C19_5 C20_5 H20_5 119.6 . . ? C20_5 C21_5 C22_5 121.3(12) . . ? C20_5 C21_5 H21_5 119.3 . . ? C22_5 C21_5 H21_5 119.3 . . ? C21_5 C22_5 C23_5 120.7(12) . . ? C21_5 C22_5 H22_5 119.7 . . ? C23_5 C22_5 H22_5 119.7 . . ? C28_5 C23_5 C22_5 118.0(11) . . ? C28_5 C23_5 C24_5 118.6(12) . . ? C22_5 C23_5 C24_5 123.4(13) . . ? C25_5 C24_5 C23_5 121.3(13) . . ? C25_5 C24_5 H24_5 119.3 . . ? C23_5 C24_5 H24_5 119.3 . . ? C24_5 C25_5 C26_5 121.5(13) . . ? C24_5 C25_5 H25_5 119.2 . . ? C26_5 C25_5 H25_5 119.2 . . ? C27_5 C26_5 C29_5 117.9(11) . . ? C27_5 C26_5 C25_5 123.0(12) . . ? C29_5 C26_5 C25_5 119.0(11) . . ? C14_5 C27_5 C26_5 120.4(13) . . ? C14_5 C27_5 H27_5 119.8 . . ? C26_5 C27_5 H27_5 119.8 . . ? C19_5 C28_5 C23_5 120.8(10) . . ? C19_5 C28_5 C29_5 119.1(11) . . ? C23_5 C28_5 C29_5 120.0(11) . . ? C26_5 C29_5 C16_5 120.6(10) . . ? C26_5 C29_5 C28_5 119.5(11) . . ? C16_5 C29_5 C28_5 119.8(11) . . ? C31_5 C30_5 C5_5 167(2) . . ? C30_5 C31_5 C32_5 173(2) . . ? C37_5 C32_5 C33_5 118.6(9) . . ? C37_5 C32_5 C31_5 119.3(13) . . ? C33_5 C32_5 C31_5 122.1(13) . . ? C34_5 C33_5 C32_5 118.9(11) . . ? C34_5 C33_5 H33_5 120.5 . . ? C32_5 C33_5 H33_5 120.5 . . ? C35_5 C34_5 C33_5 117.6(12) . . ? C35_5 C34_5 H34_5 121.2 . . ? C33_5 C34_5 H34_5 121.2 . . ? N36_5 C35_5 C34_5 124.5(13) . . ? N36_5 C35_5 H35_5 117.7 . . ? C34_5 C35_5 H35_5 117.7 . . ? C35_5 N36_5 C37_5 117.6(12) . . ? C35_5 N36_5 Pd1_1 124.2(14) . . ? C37_5 N36_5 Pd1_1 118.2(13) . . ? N36_5 C37_5 C32_5 122.7(11) . . ? N36_5 C37_5 H37_5 118.6 . . ? C32_5 C37_5 H37_5 118.6 . . ? C39_5 C38_5 C10_5 177(2) . . ? C38_5 C39_5 C40_5 176.5(18) . . ? C41_5 C40_5 C45_5 118.1(9) . . ? C41_5 C40_5 C39_5 120.8(12) . . ? C45_5 C40_5 C39_5 121.1(12) . . ? C42_5 C41_5 C40_5 118.8(10) . . ? C42_5 C41_5 H41_5 120.6 . . ? C40_5 C41_5 H41_5 120.6 . . ? C43_5 C42_5 C41_5 117.9(11) . . ? C43_5 C42_5 H42_5 121.0 . . ? C41_5 C42_5 H42_5 121.0 . . ? N44_5 C43_5 C42_5 125.7(12) . . ? N44_5 C43_5 H43_5 117.1 . . ? C42_5 C43_5 H43_5 117.1 . . ? C43_5 N44_5 C45_5 116.0(11) . . ? C43_5 N44_5 Pd2_1 122.0(11) . . ? C45_5 N44_5 Pd2_1 122.0(11) . . ? N44_5 C45_5 C40_5 123.4(11) . . ? N44_5 C45_5 H45_5 118.3 . . ? C40_5 C45_5 H45_5 118.3 . . ? N36_7 Pd3_6 N36_8 88.2(7) . . ? N36_7 Pd3_6 N36_10 176.8(7) . . ? N36_8 Pd3_6 N36_10 88.7(6) . . ? N36_7 Pd3_6 N36_9 91.3(7) . . ? N36_8 Pd3_6 N36_9 178.7(8) . . ? N36_10 Pd3_6 N36_9 91.7(7) . . ? N44_8 Pd4_6 N44_10 85.9(7) . . ? N44_8 Pd4_6 N44_9 177.3(7) . . ? N44_10 Pd4_6 N44_9 91.5(7) . . ? N44_8 Pd4_6 N44_7 89.2(7) . . ? N44_10 Pd4_6 N44_7 175.0(7) . . ? N44_9 Pd4_6 N44_7 93.3(7) . . ? C2_7 N1_7 C13_7 109.1(7) . . ? C2_7 N1_7 C14_7 125.5(9) . . ? C13_7 N1_7 C14_7 125.4(9) . . ? C3_7 C2_7 N1_7 130.3(9) . . ? C3_7 C2_7 C7_7 121.0(8) . . ? N1_7 C2_7 C7_7 108.7(7) . . ? C4_7 C3_7 C2_7 118.8(10) . . ? C4_7 C3_7 H3_7 120.6 . . ? C2_7 C3_7 H3_7 120.6 . . ? C3_7 C4_7 C5_7 121.0(11) . . ? C3_7 C4_7 H4_7 119.5 . . ? C5_7 C4_7 H4_7 119.5 . . ? C6_7 C5_7 C4_7 120.8(9) . . ? C6_7 C5_7 C30_7 120.1(11) . . ? C4_7 C5_7 C30_7 119.2(11) . . ? C5_7 C6_7 C7_7 118.8(9) . . ? C5_7 C6_7 H6_7 120.6 . . ? C7_7 C6_7 H6_7 120.6 . . ? C6_7 C7_7 C2_7 119.7(8) . . ? C6_7 C7_7 C8_7 133.6(9) . . ? C2_7 C7_7 C8_7 106.6(7) . . ? C9_7 C8_7 C13_7 119.4(8) . . ? C9_7 C8_7 C7_7 133.6(9) . . ? C13_7 C8_7 C7_7 107.0(7) . . ? C10_7 C9_7 C8_7 119.2(10) . . ? C10_7 C9_7 H9_7 120.4 . . ? C8_7 C9_7 H9_7 120.4 . . ? C9_7 C10_7 C11_7 120.6(9) . . ? C9_7 C10_7 C38_7 118.1(11) . . ? C11_7 C10_7 C38_7 121.3(11) . . ? C12_7 C11_7 C10_7 120.9(11) . . ? C12_7 C11_7 H11_7 119.6 . . ? C10_7 C11_7 H11_7 119.6 . . ? C11_7 C12_7 C13_7 118.8(11) . . ? C11_7 C12_7 H12_7 120.6 . . ? C13_7 C12_7 H12_7 120.6 . . ? C12_7 C13_7 N1_7 130.3(9) . . ? C12_7 C13_7 C8_7 121.2(8) . . ? N1_7 C13_7 C8_7 108.5(7) . . ? C27_7 C14_7 C15_7 120.9(11) . . ? C27_7 C14_7 N1_7 120.8(12) . . ? C15_7 C14_7 N1_7 118.3(11) . . ? C14_7 C15_7 C16_7 120.4(12) . . ? C14_7 C15_7 H15_7 119.8 . . ? C16_7 C15_7 H15_7 119.8 . . ? C15_7 C16_7 C29_7 118.4(10) . . ? C15_7 C16_7 C17_7 122.1(11) . . ? C29_7 C16_7 C17_7 119.5(10) . . ? C18_7 C17_7 C16_7 120.1(12) . . ? C18_7 C17_7 H17_7 120.0 . . ? C16_7 C17_7 H17_7 120.0 . . ? C17_7 C18_7 C19_7 122.1(12) . . ? C17_7 C18_7 H18_7 119.0 . . ? C19_7 C18_7 H18_7 119.0 . . ? C28_7 C19_7 C20_7 117.5(10) . . ? C28_7 C19_7 C18_7 119.6(10) . . ? C20_7 C19_7 C18_7 122.9(11) . . ? C21_7 C20_7 C19_7 121.0(11) . . ? C21_7 C20_7 H20_7 119.5 . . ? C19_7 C20_7 H20_7 119.5 . . ? C22_7 C21_7 C20_7 121.8(12) . . ? C22_7 C21_7 H21_7 119.1 . . ? C20_7 C21_7 H21_7 119.1 . . ? C21_7 C22_7 C23_7 120.6(11) . . ? C21_7 C22_7 H22_7 119.7 . . ? C23_7 C22_7 H22_7 119.7 . . ? C24_7 C23_7 C28_7 119.0(10) . . ? C24_7 C23_7 C22_7 123.1(11) . . ? C28_7 C23_7 C22_7 117.9(10) . . ? C25_7 C24_7 C23_7 121.7(12) . . ? C25_7 C24_7 H24_7 119.1 . . ? C23_7 C24_7 H24_7 119.1 . . ? C24_7 C25_7 C26_7 121.3(12) . . ? C24_7 C25_7 H25_7 119.3 . . ? C26_7 C25_7 H25_7 119.3 . . ? C27_7 C26_7 C29_7 117.8(10) . . ? C27_7 C26_7 C25_7 123.7(11) . . ? C29_7 C26_7 C25_7 118.4(10) . . ? C14_7 C27_7 C26_7 121.8(12) . . ? C14_7 C27_7 H27_7 119.1 . . ? C26_7 C27_7 H27_7 119.1 . . ? C19_7 C28_7 C23_7 121.1(9) . . ? C19_7 C28_7 C29_7 119.3(10) . . ? C23_7 C28_7 C29_7 119.5(10) . . ? C26_7 C29_7 C28_7 119.9(9) . . ? C26_7 C29_7 C16_7 120.7(9) . . ? C28_7 C29_7 C16_7 119.4(9) . . ? C31_7 C30_7 C5_7 171.4(18) . . ? C30_7 C31_7 C32_7 175.8(17) . . ? C37_7 C32_7 C33_7 117.2(9) . . ? C37_7 C32_7 C31_7 122.3(13) . . ? C33_7 C32_7 C31_7 120.4(13) . . ? C34_7 C33_7 C32_7 119.3(11) . . ? C34_7 C33_7 H33_7 120.3 . . ? C32_7 C33_7 H33_7 120.4 . . ? C35_7 C34_7 C33_7 118.2(12) . . ? C35_7 C34_7 H34_7 120.9 . . ? C33_7 C34_7 H34_7 120.9 . . ? N36_7 C35_7 C34_7 124.1(13) . . ? N36_7 C35_7 H35_7 118.0 . . ? C34_7 C35_7 H35_7 118.0 . . ? C35_7 N36_7 C37_7 117.7(12) . . ? C35_7 N36_7 Pd3_6 119.9(14) . . ? C37_7 N36_7 Pd3_6 122.4(14) . . ? N36_7 C37_7 C32_7 123.5(11) . . ? N36_7 C37_7 H37_7 118.3 . . ? C32_7 C37_7 H37_7 118.3 . . ? C39_7 C38_7 C10_7 179.1(18) . . ? C38_7 C39_7 C40_7 168(2) . . ? C41_7 C40_7 C45_7 118.8(9) . . ? C41_7 C40_7 C39_7 121.9(13) . . ? C45_7 C40_7 C39_7 119.3(13) . . ? C42_7 C41_7 C40_7 118.6(11) . . ? C42_7 C41_7 H41_7 120.7 . . ? C40_7 C41_7 H41_7 120.7 . . ? C43_7 C42_7 C41_7 117.3(12) . . ? C43_7 C42_7 H42_7 121.3 . . ? C41_7 C42_7 H42_7 121.3 . . ? N44_7 C43_7 C42_7 125.7(12) . . ? N44_7 C43_7 H43_7 117.1 . . ? C42_7 C43_7 H43_7 117.1 . . ? C45_7 N44_7 C43_7 116.0(12) . . ? C45_7 N44_7 Pd4_6 121.3(12) . . ? C43_7 N44_7 Pd4_6 122.1(12) . . ? N44_7 C45_7 C40_7 123.5(11) . . ? N44_7 C45_7 H45_7 118.2 . . ? C40_7 C45_7 H45_7 118.2 . . ? C13_8 N1_8 C2_8 108.5(7) . . ? C13_8 N1_8 C14_8 121.0(10) . . ? C2_8 N1_8 C14_8 130.4(11) . . ? C3_8 C2_8 N1_8 131.2(10) . . ? C3_8 C2_8 C7_8 119.7(9) . . ? N1_8 C2_8 C7_8 109.0(7) . . ? C4_8 C3_8 C2_8 119.2(11) . . ? C4_8 C3_8 H3_8 120.4 . . ? C2_8 C3_8 H3_8 120.4 . . ? C3_8 C4_8 C5_8 121.7(11) . . ? C3_8 C4_8 H4_8 119.2 . . ? C5_8 C4_8 H4_8 119.2 . . ? C6_8 C5_8 C4_8 119.3(9) . . ? C6_8 C5_8 C30_8 119.9(12) . . ? C4_8 C5_8 C30_8 120.8(12) . . ? C7_8 C6_8 C5_8 119.7(10) . . ? C7_8 C6_8 H6_8 120.1 . . ? C5_8 C6_8 H6_8 120.1 . . ? C6_8 C7_8 C2_8 120.4(9) . . ? C6_8 C7_8 C8_8 132.7(10) . . ? C2_8 C7_8 C8_8 106.7(8) . . ? C9_8 C8_8 C13_8 119.5(9) . . ? C9_8 C8_8 C7_8 133.4(10) . . ? C13_8 C8_8 C7_8 107.1(8) . . ? C10_8 C9_8 C8_8 118.4(10) . . ? C10_8 C9_8 H9_8 120.8 . . ? C8_8 C9_8 H9_8 120.8 . . ? C9_8 C10_8 C11_8 121.7(10) . . ? C9_8 C10_8 C38_8 118.2(12) . . ? C11_8 C10_8 C38_8 120.0(12) . . ? C12_8 C11_8 C10_8 120.4(12) . . ? C12_8 C11_8 H11_8 119.8 . . ? C10_8 C11_8 H11_8 119.8 . . ? C11_8 C12_8 C13_8 118.3(11) . . ? C11_8 C12_8 H12_8 120.8 . . ? C13_8 C12_8 H12_8 120.8 . . ? C12_8 C13_8 N1_8 129.6(10) . . ? C12_8 C13_8 C8_8 121.5(9) . . ? N1_8 C13_8 C8_8 108.8(7) . . ? C27_8 C14_8 C15_8 118.9(13) . . ? C27_8 C14_8 N1_8 118.3(15) . . ? C15_8 C14_8 N1_8 122.7(15) . . ? C14_8 C15_8 C16_8 120.7(14) . . ? C14_8 C15_8 H15_8 119.7 . . ? C16_8 C15_8 H15_8 119.7 . . ? C15_8 C16_8 C17_8 122.4(13) . . ? C15_8 C16_8 C29_8 119.5(12) . . ? C17_8 C16_8 C29_8 118.1(12) . . ? C18_8 C17_8 C16_8 120.9(13) . . ? C18_8 C17_8 H17_8 119.6 . . ? C16_8 C17_8 H17_8 119.6 . . ? C17_8 C18_8 C19_8 121.6(14) . . ? C17_8 C18_8 H18_8 119.2 . . ? C19_8 C18_8 H18_8 119.2 . . ? C20_8 C19_8 C28_8 117.1(11) . . ? C20_8 C19_8 C18_8 123.8(14) . . ? C28_8 C19_8 C18_8 119.0(12) . . ? C21_8 C20_8 C19_8 122.0(13) . . ? C21_8 C20_8 H20_8 119.0 . . ? C19_8 C20_8 H20_8 119.0 . . ? C22_8 C21_8 C20_8 121.6(13) . . ? C22_8 C21_8 H21_8 119.2 . . ? C20_8 C21_8 H21_8 119.2 . . ? C21_8 C22_8 C23_8 119.5(13) . . ? C21_8 C22_8 H22_8 120.2 . . ? C23_8 C22_8 H22_8 120.2 . . ? C28_8 C23_8 C22_8 119.3(11) . . ? C28_8 C23_8 C24_8 119.1(12) . . ? C22_8 C23_8 C24_8 121.5(13) . . ? C25_8 C24_8 C23_8 120.1(13) . . ? C25_8 C24_8 H24_8 120.0 . . ? C23_8 C24_8 H24_8 120.0 . . ? C24_8 C25_8 C26_8 121.7(13) . . ? C24_8 C25_8 H25_8 119.1 . . ? C26_8 C25_8 H25_8 119.1 . . ? C25_8 C26_8 C29_8 119.8(12) . . ? C25_8 C26_8 C27_8 121.9(13) . . ? C29_8 C26_8 C27_8 118.3(12) . . ? C14_8 C27_8 C26_8 122.5(14) . . ? C14_8 C27_8 H27_8 118.7 . . ? C26_8 C27_8 H27_8 118.7 . . ? C19_8 C28_8 C23_8 120.3(11) . . ? C19_8 C28_8 C29_8 119.0(11) . . ? C23_8 C28_8 C29_8 120.7(11) . . ? C26_8 C29_8 C28_8 118.6(11) . . ? C26_8 C29_8 C16_8 120.2(10) . . ? C28_8 C29_8 C16_8 121.3(11) . . ? C31_8 C30_8 C5_8 176.1(19) . . ? C30_8 C31_8 C32_8 177(2) . . ? C37_8 C32_8 C33_8 115.8(9) . . ? C37_8 C32_8 C31_8 121.9(13) . . ? C33_8 C32_8 C31_8 122.4(13) . . ? C34_8 C33_8 C32_8 119.7(11) . . ? C34_8 C33_8 H33_8 120.2 . . ? C32_8 C33_8 H33_8 120.2 . . ? C35_8 C34_8 C33_8 119.4(12) . . ? C35_8 C34_8 H34_8 120.3 . . ? C33_8 C34_8 H34_8 120.3 . . ? N36_8 C35_8 C34_8 122.5(12) . . ? N36_8 C35_8 H35_8 118.7 . . ? C34_8 C35_8 H35_8 118.7 . . ? C37_8 N36_8 C35_8 117.7(12) . . ? C37_8 N36_8 Pd3_6 121.4(12) . . ? C35_8 N36_8 Pd3_6 120.9(12) . . ? N36_8 C37_8 C32_8 125.0(11) . . ? N36_8 C37_8 H37_8 117.5 . . ? C32_8 C37_8 H37_8 117.5 . . ? C39_8 C38_8 C10_8 175(2) . . ? C38_8 C39_8 C40_8 166(2) . . ? C41_8 C40_8 C45_8 117.6(9) . . ? C41_8 C40_8 C39_8 121.1(13) . . ? C45_8 C40_8 C39_8 121.2(13) . . ? C42_8 C41_8 C40_8 118.4(11) . . ? C42_8 C41_8 H41_8 120.8 . . ? C40_8 C41_8 H41_8 120.8 . . ? C43_8 C42_8 C41_8 119.3(12) . . ? C43_8 C42_8 H42_8 120.4 . . ? C41_8 C42_8 H42_8 120.4 . . ? N44_8 C43_8 C42_8 123.3(12) . . ? N44_8 C43_8 H43_8 118.3 . . ? C42_8 C43_8 H43_8 118.3 . . ? C45_8 N44_8 C43_8 117.3(12) . . ? C45_8 N44_8 Pd4_6 121.6(12) . . ? C43_8 N44_8 Pd4_6 120.9(13) . . ? N44_8 C45_8 C40_8 124.0(11) . . ? N44_8 C45_8 H45_8 118.0 . . ? C40_8 C45_8 H45_8 118.0 . . ? C2_9 N1_9 C13_9 108.9(7) . . ? C2_9 N1_9 C14_9 128.2(10) . . ? C13_9 N1_9 C14_9 122.8(10) . . ? N1_9 C2_9 C3_9 130.3(10) . . ? N1_9 C2_9 C7_9 108.7(7) . . ? C3_9 C2_9 C7_9 121.0(9) . . ? C4_9 C3_9 C2_9 118.4(11) . . ? C4_9 C3_9 H3_9 120.8 . . ? C2_9 C3_9 H3_9 120.8 . . ? C3_9 C4_9 C5_9 121.6(11) . . ? C3_9 C4_9 H4_9 119.2 . . ? C5_9 C4_9 H4_9 119.2 . . ? C4_9 C5_9 C6_9 120.0(9) . . ? C4_9 C5_9 C30_9 120.2(12) . . ? C6_9 C5_9 C30_9 119.8(12) . . ? C7_9 C6_9 C5_9 119.1(10) . . ? C7_9 C6_9 H6_9 120.4 . . ? C5_9 C6_9 H6_9 120.4 . . ? C6_9 C7_9 C2_9 119.8(9) . . ? C6_9 C7_9 C8_9 133.0(10) . . ? C2_9 C7_9 C8_9 107.2(8) . . ? C9_9 C8_9 C13_9 119.1(9) . . ? C9_9 C8_9 C7_9 134.5(10) . . ? C13_9 C8_9 C7_9 106.4(7) . . ? C8_9 C9_9 C10_9 119.1(10) . . ? C8_9 C9_9 H9_9 120.4 . . ? C10_9 C9_9 H9_9 120.4 . . ? C11_9 C10_9 C9_9 120.9(9) . . ? C11_9 C10_9 C38_9 119.2(11) . . ? C9_9 C10_9 C38_9 119.9(11) . . ? C12_9 C11_9 C10_9 120.9(11) . . ? C12_9 C11_9 H11_9 119.5 . . ? C10_9 C11_9 H11_9 119.5 . . ? C11_9 C12_9 C13_9 118.5(11) . . ? C11_9 C12_9 H12_9 120.7 . . ? C13_9 C12_9 H12_9 120.7 . . ? C12_9 C13_9 N1_9 129.9(9) . . ? C12_9 C13_9 C8_9 121.4(9) . . ? N1_9 C13_9 C8_9 108.7(7) . . ? C27_9 C14_9 C15_9 120.5(13) . . ? C27_9 C14_9 N1_9 119.0(15) . . ? C15_9 C14_9 N1_9 120.4(15) . . ? C14_9 C15_9 C16_9 122.2(14) . . ? C14_9 C15_9 H15_9 118.9 . . ? C16_9 C15_9 H15_9 118.9 . . ? C15_9 C16_9 C29_9 117.4(12) . . ? C15_9 C16_9 C17_9 123.3(13) . . ? C29_9 C16_9 C17_9 119.2(12) . . ? C18_9 C17_9 C16_9 121.3(13) . . ? C18_9 C17_9 H17_9 119.3 . . ? C16_9 C17_9 H17_9 119.3 . . ? C17_9 C18_9 C19_9 121.1(14) . . ? C17_9 C18_9 H18_9 119.5 . . ? C19_9 C18_9 H18_9 119.5 . . ? C28_9 C19_9 C20_9 117.7(11) . . ? C28_9 C19_9 C18_9 118.8(12) . . ? C20_9 C19_9 C18_9 123.4(14) . . ? C21_9 C20_9 C19_9 121.1(13) . . ? C21_9 C20_9 H20_9 119.4 . . ? C19_9 C20_9 H20_9 119.4 . . ? C20_9 C21_9 C22_9 121.7(13) . . ? C20_9 C21_9 H21_9 119.2 . . ? C22_9 C21_9 H21_9 119.2 . . ? C21_9 C22_9 C23_9 119.8(13) . . ? C21_9 C22_9 H22_9 120.1 . . ? C23_9 C22_9 H22_9 120.1 . . ? C28_9 C23_9 C24_9 119.4(12) . . ? C28_9 C23_9 C22_9 118.6(11) . . ? C24_9 C23_9 C22_9 122.0(13) . . ? C25_9 C24_9 C23_9 121.8(14) . . ? C25_9 C24_9 H24_9 119.1 . . ? C23_9 C24_9 H24_9 119.1 . . ? C24_9 C25_9 C26_9 120.5(13) . . ? C24_9 C25_9 H25_9 119.8 . . ? C26_9 C25_9 H25_9 119.8 . . ? C29_9 C26_9 C25_9 119.2(12) . . ? C29_9 C26_9 C27_9 120.0(12) . . ? C25_9 C26_9 C27_9 120.8(13) . . ? C14_9 C27_9 C26_9 119.4(14) . . ? C14_9 C27_9 H27_9 120.3 . . ? C26_9 C27_9 H27_9 120.3 . . ? C23_9 C28_9 C19_9 121.0(11) . . ? C23_9 C28_9 C29_9 118.8(11) . . ? C19_9 C28_9 C29_9 120.1(11) . . ? C16_9 C29_9 C26_9 120.4(10) . . ? C16_9 C29_9 C28_9 119.4(11) . . ? C26_9 C29_9 C28_9 120.2(11) . . ? C31_9 C30_9 C5_9 174(2) . . ? C30_9 C31_9 C32_9 178(2) . . ? C33_9 C32_9 C37_9 116.5(9) . . ? C33_9 C32_9 C31_9 121.8(13) . . ? C37_9 C32_9 C31_9 121.6(13) . . ? C34_9 C33_9 C32_9 120.1(11) . . ? C34_9 C33_9 H33_9 119.9 . . ? C32_9 C33_9 H33_9 119.9 . . ? C33_9 C34_9 C35_9 118.4(12) . . ? C33_9 C34_9 H34_9 120.8 . . ? C35_9 C34_9 H34_9 120.8 . . ? N36_9 C35_9 C34_9 122.8(12) . . ? N36_9 C35_9 H35_9 118.6 . . ? C34_9 C35_9 H35_9 118.6 . . ? C35_9 N36_9 C37_9 118.6(12) . . ? C35_9 N36_9 Pd3_6 121.3(12) . . ? C37_9 N36_9 Pd3_6 119.7(12) . . ? N36_9 C37_9 C32_9 123.6(11) . . ? N36_9 C37_9 H37_9 118.2 . . ? C32_9 C37_9 H37_9 118.2 . . ? C39_9 C38_9 C10_9 173.7(19) . . ? C38_9 C39_9 C40_9 176.2(17) . . ? C41_9 C40_9 C45_9 117.5(9) . . ? C41_9 C40_9 C39_9 120.1(13) . . ? C45_9 C40_9 C39_9 122.3(13) . . ? C42_9 C41_9 C40_9 119.6(11) . . ? C42_9 C41_9 H41_9 120.2 . . ? C40_9 C41_9 H41_9 120.2 . . ? C41_9 C42_9 C43_9 118.6(12) . . ? C41_9 C42_9 H42_9 120.7 . . ? C43_9 C42_9 H42_9 120.7 . . ? N44_9 C43_9 C42_9 122.9(12) . . ? N44_9 C43_9 H43_9 118.6 . . ? C42_9 C43_9 H43_9 118.6 . . ? C43_9 N44_9 C45_9 118.5(12) . . ? C43_9 N44_9 Pd4_6 122.8(12) . . ? C45_9 N44_9 Pd4_6 118.1(12) . . ? N44_9 C45_9 C40_9 122.9(11) . . ? N44_9 C45_9 H45_9 118.5 . . ? C40_9 C45_9 H45_9 118.5 . . ? C2_10 N1_10 C13_10 109.0(7) . . ? C2_10 N1_10 C14_10 127.2(9) . . ? C13_10 N1_10 C14_10 123.2(9) . . ? C3_10 C2_10 N1_10 130.3(9) . . ? C3_10 C2_10 C7_10 121.3(8) . . ? N1_10 C2_10 C7_10 108.5(7) . . ? C4_10 C3_10 C2_10 118.8(10) . . ? C4_10 C3_10 H3_10 120.6 . . ? C2_10 C3_10 H3_10 120.6 . . ? C3_10 C4_10 C5_10 120.5(11) . . ? C3_10 C4_10 H4_10 119.8 . . ? C5_10 C4_10 H4_10 119.8 . . ? C6_10 C5_10 C4_10 121.1(9) . . ? C6_10 C5_10 C30_10 119.3(11) . . ? C4_10 C5_10 C30_10 119.6(11) . . ? C5_10 C6_10 C7_10 119.3(9) . . ? C5_10 C6_10 H6_10 120.4 . . ? C7_10 C6_10 H6_10 120.4 . . ? C6_10 C7_10 C2_10 119.2(8) . . ? C6_10 C7_10 C8_10 134.0(9) . . ? C2_10 C7_10 C8_10 106.8(7) . . ? C9_10 C8_10 C13_10 118.5(8) . . ? C9_10 C8_10 C7_10 134.6(9) . . ? C13_10 C8_10 C7_10 106.9(7) . . ? C10_10 C9_10 C8_10 119.8(9) . . ? C10_10 C9_10 H9_10 120.1 . . ? C8_10 C9_10 H9_10 120.1 . . ? C9_10 C10_10 C11_10 120.6(9) . . ? C9_10 C10_10 C38_10 119.9(11) . . ? C11_10 C10_10 C38_10 119.4(11) . . ? C12_10 C11_10 C10_10 120.6(11) . . ? C12_10 C11_10 H11_10 119.7 . . ? C10_10 C11_10 H11_10 119.7 . . ? C11_10 C12_10 C13_10 118.6(10) . . ? C11_10 C12_10 H12_10 120.7 . . ? C13_10 C12_10 H12_10 120.7 . . ? N1_10 C13_10 C12_10 129.3(9) . . ? N1_10 C13_10 C8_10 108.9(7) . . ? C12_10 C13_10 C8_10 121.8(8) . . ? C15_10 C14_10 C27_10 121.4(11) . . ? C15_10 C14_10 N1_10 120.7(13) . . ? C27_10 C14_10 N1_10 117.7(12) . . ? C14_10 C15_10 C16_10 120.8(12) . . ? C14_10 C15_10 H15_10 119.6 . . ? C16_10 C15_10 H15_10 119.6 . . ? C29_10 C16_10 C17_10 119.0(10) . . ? C29_10 C16_10 C15_10 117.9(10) . . ? C17_10 C16_10 C15_10 123.0(12) . . ? C18_10 C17_10 C16_10 121.9(12) . . ? C18_10 C17_10 H17_10 119.1 . . ? C16_10 C17_10 H17_10 119.1 . . ? C17_10 C18_10 C19_10 120.6(12) . . ? C17_10 C18_10 H18_10 119.7 . . ? C19_10 C18_10 H18_10 119.7 . . ? C20_10 C19_10 C28_10 117.8(10) . . ? C20_10 C19_10 C18_10 123.2(12) . . ? C28_10 C19_10 C18_10 119.0(11) . . ? C21_10 C20_10 C19_10 120.9(12) . . ? C21_10 C20_10 H20_10 119.6 . . ? C19_10 C20_10 H20_10 119.6 . . ? C20_10 C21_10 C22_10 122.4(12) . . ? C20_10 C21_10 H21_10 118.8 . . ? C22_10 C21_10 H21_10 118.8 . . ? C21_10 C22_10 C23_10 120.3(12) . . ? C21_10 C22_10 H22_10 119.8 . . ? C23_10 C22_10 H22_10 119.8 . . ? C22_10 C23_10 C24_10 122.4(12) . . ? C22_10 C23_10 C28_10 118.1(10) . . ? C24_10 C23_10 C28_10 119.5(11) . . ? C25_10 C24_10 C23_10 120.3(12) . . ? C25_10 C24_10 H24_10 119.8 . . ? C23_10 C24_10 H24_10 119.8 . . ? C24_10 C25_10 C26_10 121.2(12) . . ? C24_10 C25_10 H25_10 119.4 . . ? C26_10 C25_10 H25_10 119.4 . . ? C29_10 C26_10 C27_10 118.2(10) . . ? C29_10 C26_10 C25_10 120.1(10) . . ? C27_10 C26_10 C25_10 121.7(11) . . ? C14_10 C27_10 C26_10 120.2(12) . . ? C14_10 C27_10 H27_10 119.9 . . ? C26_10 C27_10 H27_10 119.9 . . ? C19_10 C28_10 C29_10 119.6(10) . . ? C19_10 C28_10 C23_10 120.5(10) . . ? C29_10 C28_10 C23_10 119.9(10) . . ? C16_10 C29_10 C26_10 121.4(10) . . ? C16_10 C29_10 C28_10 119.8(10) . . ? C26_10 C29_10 C28_10 118.8(10) . . ? C31_10 C30_10 C5_10 176(2) . . ? C30_10 C31_10 C32_10 179(2) . . ? C37_10 C32_10 C33_10 118.0(9) . . ? C37_10 C32_10 C31_10 121.8(13) . . ? C33_10 C32_10 C31_10 120.3(12) . . ? C34_10 C33_10 C32_10 119.3(11) . . ? C34_10 C33_10 H33_10 120.3 . . ? C32_10 C33_10 H33_10 120.3 . . ? C33_10 C34_10 C35_10 117.9(12) . . ? C33_10 C34_10 H34_10 121.1 . . ? C35_10 C34_10 H34_10 121.1 . . ? N36_10 C35_10 C34_10 123.4(12) . . ? N36_10 C35_10 H35_10 118.3 . . ? C34_10 C35_10 H35_10 118.3 . . ? C35_10 N36_10 C37_10 118.4(12) . . ? C35_10 N36_10 Pd3_6 122.8(12) . . ? C37_10 N36_10 Pd3_6 118.1(11) . . ? N36_10 C37_10 C32_10 123.0(11) . . ? N36_10 C37_10 H37_10 118.5 . . ? C32_10 C37_10 H37_10 118.5 . . ? C39_10 C38_10 C10_10 169.9(19) . . ? C38_10 C39_10 C40_10 168.9(19) . . ? C41_10 C40_10 C45_10 118.3(9) . . ? C41_10 C40_10 C39_10 120.4(12) . . ? C45_10 C40_10 C39_10 121.3(12) . . ? C42_10 C41_10 C40_10 119.4(10) . . ? C42_10 C41_10 H41_10 120.3 . . ? C40_10 C41_10 H41_10 120.3 . . ? C43_10 C42_10 C41_10 117.2(12) . . ? C43_10 C42_10 H42_10 121.4 . . ? C41_10 C42_10 H42_10 121.4 . . ? N44_10 C43_10 C42_10 125.5(12) . . ? N44_10 C43_10 H43_10 117.2 . . ? C42_10 C43_10 H43_10 117.2 . . ? C43_10 N44_10 C45_10 116.7(11) . . ? C43_10 N44_10 Pd4_6 121.0(12) . . ? C45_10 N44_10 Pd4_6 120.9(12) . . ? N44_10 C45_10 C40_10 122.9(11) . . ? N44_10 C45_10 H45_10 118.6 . . ? C40_10 C45_10 H45_10 118.6 . . ? F5_11 B1_11 F2_11 101(2) . . ? F5_11 B1_11 F3_11 97(2) . . ? F2_11 B1_11 F3_11 99(2) . . ? F5_11 B1_11 F4_11 127(3) . . ? F2_11 B1_11 F4_11 112(2) . . ? F3_11 B1_11 F4_11 117(2) . . ? B1_11 F4_11 Pd2_1 153.8(19) . . ? F3_12 B1_12 F5_12 113(3) . . ? F3_12 B1_12 F4_12 110(2) . . ? F5_12 B1_12 F4_12 99(2) . . ? F3_12 B1_12 F2_12 109(2) . . ? F5_12 B1_12 F2_12 112(2) . . ? F4_12 B1_12 F2_12 115(2) . . ? F4_13 B1_13 F3_13 108(2) . . ? F4_13 B1_13 F2_13 117(2) . . ? F3_13 B1_13 F2_13 104(2) . . ? F4_13 B1_13 F5_13 104(2) . . ? F3_13 B1_13 F5_13 112(2) . . ? F2_13 B1_13 F5_13 112(2) . . ? F2_14 B1_14 F3_14 110(2) . . ? F2_14 B1_14 F4_14 119(3) . . ? F3_14 B1_14 F4_14 111(2) . . ? F2_14 B1_14 F5_14 112(3) . . ? F3_14 B1_14 F5_14 102(2) . . ? F4_14 B1_14 F5_14 101(2) . . ? F2_15 B1_15 F3_15 113(2) . . ? F2_15 B1_15 F4_15 113(2) . . ? F3_15 B1_15 F4_15 113(2) . . ? F2_15 B1_15 F5_15 105(2) . . ? F3_15 B1_15 F5_15 109(2) . . ? F4_15 B1_15 F5_15 104(2) . . ? F3_16 B1_16 F2_16 111(2) . . ? F3_16 B1_16 F5_16 110(2) . . ? F2_16 B1_16 F5_16 113(2) . . ? F3_16 B1_16 F4_16 112(2) . . ? F2_16 B1_16 F4_16 104(2) . . ? F5_16 B1_16 F4_16 108(2) . . ? F3_17 B1_17 F2_17 109(2) . . ? F3_17 B1_17 F5_17 110(2) . . ? F2_17 B1_17 F5_17 118(2) . . ? F3_17 B1_17 F4_17 99.9(19) . . ? F2_17 B1_17 F4_17 111(2) . . ? F5_17 B1_17 F4_17 107.5(19) . . ? 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 Pd1_1 N36_4 1.952(16) . ? Pd1_1 N36_3 1.955(14) . ? Pd1_1 N36_2 2.009(15) . ? Pd1_1 N36_5 2.024(16) . ? Pd2_1 F4_11 1.76(2) . ? Pd2_1 N44_5 1.974(13) . ? Pd2_1 N44_2 1.989(13) . ? Pd2_1 N44_3 1.990(14) . ? Pd2_1 N44_4 2.004(13) . ? N1_2 C13_2 1.392(9) . ? N1_2 C2_2 1.396(9) . ? N1_2 C14_2 1.423(11) . ? C2_2 C3_2 1.385(8) . ? C2_2 C7_2 1.413(8) . ? C3_2 C4_2 1.382(9) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.393(10) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.393(8) . ? C5_2 C30_2 1.434(9) . ? C6_2 C7_2 1.390(8) . ? C6_2 H6_2 0.9500 . ? C7_2 C8_2 1.438(11) . ? C8_2 C9_2 1.391(8) . ? C8_2 C13_2 1.417(8) . ? C9_2 C10_2 1.397(8) . ? C9_2 H9_2 0.9500 . ? C10_2 C11_2 1.399(10) . ? C10_2 C38_2 1.441(9) . ? C11_2 C12_2 1.383(9) . ? C11_2 H11_2 0.9500 . ? C12_2 C13_2 1.388(8) . ? C12_2 H12_2 0.9500 . ? C14_2 C27_2 1.377(14) . ? C14_2 C15_2 1.381(14) . ? C15_2 C16_2 1.411(11) . ? C15_2 H15_2 0.9500 . ? C16_2 C29_2 1.416(10) . ? C16_2 C17_2 1.427(11) . ? C17_2 C18_2 1.353(13) . ? C17_2 H17_2 0.9500 . ? C18_2 C19_2 1.410(11) . ? C18_2 H18_2 0.9500 . ? C19_2 C28_2 1.405(10) . ? C19_2 C20_2 1.420(11) . ? C20_2 C21_2 1.359(11) . ? C20_2 H20_2 0.9500 . ? C21_2 C22_2 1.362(11) . ? C21_2 H21_2 0.9500 . ? C22_2 C23_2 1.421(11) . ? C22_2 H22_2 0.9500 . ? C23_2 C24_2 1.413(11) . ? C23_2 C28_2 1.423(10) . ? C24_2 C25_2 1.360(13) . ? C24_2 H24_2 0.9500 . ? C25_2 C26_2 1.410(11) . ? C25_2 H25_2 0.9500 . ? C26_2 C29_2 1.412(10) . ? C26_2 C27_2 1.416(11) . ? C27_2 H27_2 0.9500 . ? C28_2 C29_2 1.424(12) . ? C30_2 C31_2 1.197(9) . ? C31_2 C32_2 1.429(9) . ? C32_2 C33_2 1.392(10) . ? C32_2 C37_2 1.398(9) . ? C33_2 C34_2 1.387(9) . ? C33_2 H33_2 0.9500 . ? C34_2 C35_2 1.377(13) . ? C34_2 H34_2 0.9500 . ? C35_2 N36_2 1.329(11) . ? C35_2 H35_2 0.9500 . ? N36_2 C37_2 1.335(9) . ? C37_2 H37_2 0.9500 . ? C38_2 C39_2 1.199(9) . ? C39_2 C40_2 1.439(9) . ? C40_2 C41_2 1.387(10) . ? C40_2 C45_2 1.402(9) . ? C41_2 C42_2 1.387(9) . ? C41_2 H41_2 0.9500 . ? C42_2 C43_2 1.381(13) . ? C42_2 H42_2 0.9500 . ? C43_2 N44_2 1.345(11) . ? C43_2 H43_2 0.9500 . ? N44_2 C45_2 1.336(9) . ? C45_2 H45_2 0.9500 . ? N1_3 C13_3 1.390(9) . ? N1_3 C2_3 1.391(9) . ? N1_3 C14_3 1.423(11) . ? C2_3 C3_3 1.384(8) . ? C2_3 C7_3 1.414(8) . ? C3_3 C4_3 1.374(9) . ? C3_3 H3_3 0.9500 . ? C4_3 C5_3 1.392(10) . ? C4_3 H4_3 0.9500 . ? C5_3 C6_3 1.392(8) . ? C5_3 C30_3 1.441(9) . ? C6_3 C7_3 1.396(8) . ? C6_3 H6_3 0.9500 . ? C7_3 C8_3 1.447(11) . ? C8_3 C9_3 1.395(8) . ? C8_3 C13_3 1.415(8) . ? C9_3 C10_3 1.394(8) . ? C9_3 H9_3 0.9500 . ? C10_3 C11_3 1.399(10) . ? C10_3 C38_3 1.430(9) . ? C11_3 C12_3 1.389(9) . ? C11_3 H11_3 0.9500 . ? C12_3 C13_3 1.393(8) . ? C12_3 H12_3 0.9500 . ? C14_3 C15_3 1.372(14) . ? C14_3 C27_3 1.376(14) . ? C15_3 C16_3 1.415(11) . ? C15_3 H15_3 0.9500 . ? C16_3 C17_3 1.410(11) . ? C16_3 C29_3 1.413(11) . ? C17_3 C18_3 1.349(13) . ? C17_3 H17_3 0.9500 . ? C18_3 C19_3 1.417(11) . ? C18_3 H18_3 0.9500 . ? C19_3 C28_3 1.412(11) . ? C19_3 C20_3 1.420(11) . ? C20_3 C21_3 1.359(11) . ? C20_3 H20_3 0.9500 . ? C21_3 C22_3 1.362(11) . ? C21_3 H21_3 0.9500 . ? C22_3 C23_3 1.421(11) . ? C22_3 H22_3 0.9500 . ? C23_3 C28_3 1.412(11) . ? C23_3 C24_3 1.414(11) . ? C24_3 C25_3 1.357(13) . ? C24_3 H24_3 0.9500 . ? C25_3 C26_3 1.424(11) . ? C25_3 H25_3 0.9500 . ? C26_3 C27_3 1.409(11) . ? C26_3 C29_3 1.418(11) . ? C27_3 H27_3 0.9500 . ? C28_3 C29_3 1.424(12) . ? C30_3 C31_3 1.201(9) . ? C31_3 C32_3 1.439(9) . ? C32_3 C37_3 1.394(9) . ? C32_3 C33_3 1.404(10) . ? C33_3 C34_3 1.382(9) . ? C33_3 H33_3 0.9500 . ? C34_3 C35_3 1.385(13) . ? C34_3 H34_3 0.9500 . ? C35_3 N36_3 1.329(11) . ? C35_3 H35_3 0.9500 . ? N36_3 C37_3 1.346(9) . ? C37_3 H37_3 0.9500 . ? C38_3 C39_3 1.197(9) . ? C39_3 C40_3 1.429(9) . ? C40_3 C41_3 1.392(10) . ? C40_3 C45_3 1.394(9) . ? C41_3 C42_3 1.386(9) . ? C41_3 H41_3 0.9500 . ? C42_3 C43_3 1.375(13) . ? C42_3 H42_3 0.9500 . ? C43_3 N44_3 1.333(11) . ? C43_3 H43_3 0.9500 . ? N44_3 C45_3 1.343(9) . ? C45_3 H45_3 0.9500 . ? N1_4 C13_4 1.397(9) . ? N1_4 C2_4 1.398(9) . ? N1_4 C14_4 1.420(11) . ? C2_4 C3_4 1.391(8) . ? C2_4 C7_4 1.408(8) . ? C3_4 C4_4 1.383(9) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.403(10) . ? C4_4 H4A_4 0.9500 . ? C5_4 C6_4 1.394(8) . ? C5_4 C30_4 1.432(9) . ? C6_4 C7_4 1.390(8) . ? C6_4 H6_4 0.9500 . ? C7_4 C8_4 1.452(11) . ? C8_4 C9_4 1.393(8) . ? C8_4 C13_4 1.409(8) . ? C9_4 C10_4 1.395(8) . ? C9_4 H9_4 0.9500 . ? C10_4 C11_4 1.389(10) . ? C10_4 C38_4 1.433(9) . ? C11_4 C12_4 1.384(9) . ? C11_4 H11_4 0.9500 . ? C12_4 C13_4 1.388(8) . ? C12_4 H12_4 0.9500 . ? C14_4 C15_4 1.373(13) . ? C14_4 C27_4 1.393(13) . ? C15_4 C16_4 1.407(10) . ? C15_4 H15_4 0.9500 . ? C16_4 C29_4 1.409(10) . ? C16_4 C17_4 1.410(11) . ? C17_4 C18_4 1.372(13) . ? C17_4 H17_4 0.9500 . ? C18_4 C19_4 1.414(11) . ? C18_4 H18_4 0.9500 . ? C19_4 C20_4 1.418(11) . ? C19_4 C28_4 1.418(10) . ? C20_4 C21_4 1.360(11) . ? C20_4 H20A_4 0.9500 . ? C21_4 C22_4 1.370(11) . ? C21_4 H21_4 0.9500 . ? C22_4 C23_4 1.421(11) . ? C22_4 H22_4 0.9500 . ? C23_4 C24_4 1.410(11) . ? C23_4 C28_4 1.412(10) . ? C24_4 C25_4 1.364(13) . ? C24_4 H24_4 0.9500 . ? C25_4 C26_4 1.410(11) . ? C25_4 H25_4 0.9500 . ? C26_4 C27_4 1.400(10) . ? C26_4 C29_4 1.413(10) . ? C27_4 H27_4 0.9500 . ? C28_4 C29_4 1.422(12) . ? C30_4 C31_4 1.200(9) . ? C31_4 C32_4 1.437(9) . ? C32_4 C37_4 1.393(10) . ? C32_4 C33_4 1.398(10) . ? C33_4 C34_4 1.386(9) . ? C33_4 H33_4 0.9500 . ? C34_4 C35_4 1.387(14) . ? C34_4 H34_4 0.9500 . ? C35_4 N36_4 1.328(11) . ? C35_4 H35_4 0.9500 . ? N36_4 C37_4 1.329(10) . ? C37_4 H37_4 0.9500 . ? C38_4 C39_4 1.199(9) . ? C39_4 C40_4 1.428(9) . ? C40_4 C41_4 1.393(10) . ? C40_4 C45_4 1.404(9) . ? C41_4 C42_4 1.380(9) . ? C41_4 H41_4 0.9500 . ? C42_4 C43_4 1.394(13) . ? C42_4 H42_4 0.9500 . ? C43_4 N44_4 1.327(11) . ? C43_4 H43_4 0.9500 . ? N44_4 C45_4 1.334(9) . ? C45_4 H45_4 0.9500 . ? N1_5 C13_5 1.394(9) . ? N1_5 C2_5 1.398(9) . ? N1_5 C14_5 1.410(11) . ? C2_5 C3_5 1.389(8) . ? C2_5 C7_5 1.410(8) . ? C3_5 C4_5 1.379(9) . ? C3_5 H3_5 0.9500 . ? C4_5 C5_5 1.387(10) . ? C4_5 H4_5 0.9500 . ? C5_5 C6_5 1.395(8) . ? C5_5 C30_5 1.434(9) . ? C6_5 C7_5 1.396(8) . ? C6_5 H6_5 0.9500 . ? C7_5 C8_5 1.446(12) . ? C8_5 C9_5 1.391(8) . ? C8_5 C13_5 1.411(8) . ? C9_5 C10_5 1.388(8) . ? C9_5 H9_5 0.9500 . ? C10_5 C11_5 1.396(10) . ? C10_5 C38_5 1.434(9) . ? C11_5 C12_5 1.384(9) . ? C11_5 H11_5 0.9500 . ? C12_5 C13_5 1.388(8) . ? C12_5 H12_5 0.9500 . ? C14_5 C15_5 1.364(14) . ? C14_5 C27_5 1.384(14) . ? C15_5 C16_5 1.408(11) . ? C15_5 H15_5 0.9500 . ? C16_5 C29_5 1.417(10) . ? C16_5 C17_5 1.420(11) . ? C17_5 C18_5 1.344(13) . ? C17_5 H17_5 0.9500 . ? C18_5 C19_5 1.414(11) . ? C18_5 H18_5 0.9500 . ? C19_5 C28_5 1.407(11) . ? C19_5 C20_5 1.417(11) . ? C20_5 C21_5 1.361(11) . ? C20_5 H20_5 0.9500 . ? C21_5 C22_5 1.373(11) . ? C21_5 H21_5 0.9500 . ? C22_5 C23_5 1.417(11) . ? C22_5 H22_5 0.9500 . ? C23_5 C28_5 1.415(11) . ? C23_5 C24_5 1.418(11) . ? C24_5 C25_5 1.347(13) . ? C24_5 H24_5 0.9500 . ? C25_5 C26_5 1.414(11) . ? C25_5 H25_5 0.9500 . ? C26_5 C27_5 1.406(11) . ? C26_5 C29_5 1.410(11) . ? C27_5 H27_5 0.9500 . ? C28_5 C29_5 1.422(13) . ? C30_5 C31_5 1.193(10) . ? C31_5 C32_5 1.432(9) . ? C32_5 C37_5 1.389(10) . ? C32_5 C33_5 1.393(10) . ? C33_5 C34_5 1.387(9) . ? C33_5 H33_5 0.9500 . ? C34_5 C35_5 1.382(14) . ? C34_5 H34_5 0.9500 . ? C35_5 N36_5 1.326(11) . ? C35_5 H35_5 0.9500 . ? N36_5 C37_5 1.334(10) . ? C37_5 H37_5 0.9500 . ? C38_5 C39_5 1.192(9) . ? C39_5 C40_5 1.435(9) . ? C40_5 C41_5 1.396(10) . ? C40_5 C45_5 1.397(9) . ? C41_5 C42_5 1.382(9) . ? C41_5 H41_5 0.9500 . ? C42_5 C43_5 1.363(13) . ? C42_5 H42_5 0.9500 . ? C43_5 N44_5 1.337(11) . ? C43_5 H43_5 0.9500 . ? N44_5 C45_5 1.338(9) . ? C45_5 H45_5 0.9500 . ? Pd3_6 N36_7 1.976(15) . ? Pd3_6 N36_8 1.997(14) . ? Pd3_6 N36_10 2.015(14) . ? Pd3_6 N36_9 2.016(14) . ? Pd4_6 N44_8 1.948(14) . ? Pd4_6 N44_10 1.988(14) . ? Pd4_6 N44_9 1.997(14) . ? Pd4_6 N44_7 2.034(14) . ? N1_7 C2_7 1.392(9) . ? N1_7 C13_7 1.392(9) . ? N1_7 C14_7 1.422(10) . ? C2_7 C3_7 1.389(8) . ? C2_7 C7_7 1.415(8) . ? C3_7 C4_7 1.383(9) . ? C3_7 H3_7 0.9500 . ? C4_7 C5_7 1.398(10) . ? C4_7 H4_7 0.9500 . ? C5_7 C6_7 1.397(8) . ? C5_7 C30_7 1.435(9) . ? C6_7 C7_7 1.397(8) . ? C6_7 H6_7 0.9500 . ? C7_7 C8_7 1.450(11) . ? C8_7 C9_7 1.395(8) . ? C8_7 C13_7 1.413(8) . ? C9_7 C10_7 1.392(8) . ? C9_7 H9_7 0.9500 . ? C10_7 C11_7 1.398(10) . ? C10_7 C38_7 1.429(9) . ? C11_7 C12_7 1.382(9) . ? C11_7 H11_7 0.9500 . ? C12_7 C13_7 1.386(8) . ? C12_7 H12_7 0.9500 . ? C14_7 C27_7 1.371(13) . ? C14_7 C15_7 1.386(13) . ? C15_7 C16_7 1.415(10) . ? C15_7 H15_7 0.9500 . ? C16_7 C29_7 1.426(10) . ? C16_7 C17_7 1.430(11) . ? C17_7 C18_7 1.342(12) . ? C17_7 H17_7 0.9500 . ? C18_7 C19_7 1.420(11) . ? C18_7 H18_7 0.9500 . ? C19_7 C28_7 1.406(10) . ? C19_7 C20_7 1.418(11) . ? C20_7 C21_7 1.357(11) . ? C20_7 H20_7 0.9500 . ? C21_7 C22_7 1.355(11) . ? C21_7 H21_7 0.9500 . ? C22_7 C23_7 1.416(11) . ? C22_7 H22_7 0.9500 . ? C23_7 C24_7 1.413(11) . ? C23_7 C28_7 1.413(10) . ? C24_7 C25_7 1.347(12) . ? C24_7 H24_7 0.9500 . ? C25_7 C26_7 1.423(10) . ? C25_7 H25_7 0.9500 . ? C26_7 C27_7 1.407(10) . ? C26_7 C29_7 1.422(10) . ? C27_7 H27_7 0.9500 . ? C28_7 C29_7 1.424(12) . ? C30_7 C31_7 1.187(9) . ? C31_7 C32_7 1.434(9) . ? C32_7 C37_7 1.388(9) . ? C32_7 C33_7 1.397(10) . ? C33_7 C34_7 1.392(9) . ? C33_7 H33_7 0.9500 . ? C34_7 C35_7 1.365(14) . ? C34_7 H34_7 0.9500 . ? C35_7 N36_7 1.327(11) . ? C35_7 H35_7 0.9500 . ? N36_7 C37_7 1.338(10) . ? C37_7 H37_7 0.9500 . ? C38_7 C39_7 1.191(9) . ? C39_7 C40_7 1.431(9) . ? C40_7 C41_7 1.389(10) . ? C40_7 C45_7 1.392(9) . ? C41_7 C42_7 1.386(9) . ? C41_7 H41_7 0.9500 . ? C42_7 C43_7 1.380(13) . ? C42_7 H42_7 0.9500 . ? C43_7 N44_7 1.334(11) . ? C43_7 H43_7 0.9500 . ? N44_7 C45_7 1.331(9) . ? C45_7 H45_7 0.9500 . ? N1_8 C13_8 1.397(9) . ? N1_8 C2_8 1.399(9) . ? N1_8 C14_8 1.431(11) . ? C2_8 C3_8 1.393(8) . ? C2_8 C7_8 1.414(8) . ? C3_8 C4_8 1.386(9) . ? C3_8 H3_8 0.9500 . ? C4_8 C5_8 1.397(10) . ? C4_8 H4_8 0.9500 . ? C5_8 C6_8 1.396(8) . ? C5_8 C30_8 1.442(9) . ? C6_8 C7_8 1.392(8) . ? C6_8 H6_8 0.9500 . ? C7_8 C8_8 1.449(12) . ? C8_8 C9_8 1.395(9) . ? C8_8 C13_8 1.412(8) . ? C9_8 C10_8 1.392(8) . ? C9_8 H9_8 0.9500 . ? C10_8 C11_8 1.394(10) . ? C10_8 C38_8 1.435(9) . ? C11_8 C12_8 1.387(9) . ? C11_8 H11_8 0.9500 . ? C12_8 C13_8 1.392(8) . ? C12_8 H12_8 0.9500 . ? C14_8 C27_8 1.395(15) . ? C14_8 C15_8 1.399(15) . ? C15_8 C16_8 1.419(11) . ? C15_8 H15_8 0.9500 . ? C16_8 C17_8 1.421(11) . ? C16_8 C29_8 1.423(11) . ? C17_8 C18_8 1.363(14) . ? C17_8 H17_8 0.9500 . ? C18_8 C19_8 1.425(11) . ? C18_8 H18_8 0.9500 . ? C19_8 C20_8 1.412(11) . ? C19_8 C28_8 1.412(11) . ? C20_8 C21_8 1.361(12) . ? C20_8 H20_8 0.9500 . ? C21_8 C22_8 1.360(12) . ? C21_8 H21_8 0.9500 . ? C22_8 C23_8 1.417(11) . ? C22_8 H22_8 0.9500 . ? C23_8 C28_8 1.415(11) . ? C23_8 C24_8 1.418(11) . ? C24_8 C25_8 1.363(14) . ? C24_8 H24_8 0.9500 . ? C25_8 C26_8 1.408(11) . ? C25_8 H25_8 0.9500 . ? C26_8 C29_8 1.413(11) . ? C26_8 C27_8 1.414(11) . ? C27_8 H27_8 0.9500 . ? C28_8 C29_8 1.416(13) . ? C30_8 C31_8 1.205(9) . ? C31_8 C32_8 1.439(9) . ? C32_8 C37_8 1.392(9) . ? C32_8 C33_8 1.402(10) . ? C33_8 C34_8 1.390(9) . ? C33_8 H33_8 0.9500 . ? C34_8 C35_8 1.366(13) . ? C34_8 H34_8 0.9500 . ? C35_8 N36_8 1.342(11) . ? C35_8 H35_8 0.9500 . ? N36_8 C37_8 1.333(10) . ? C37_8 H37_8 0.9500 . ? C38_8 C39_8 1.199(10) . ? C39_8 C40_8 1.431(9) . ? C40_8 C41_8 1.391(10) . ? C40_8 C45_8 1.396(9) . ? C41_8 C42_8 1.388(9) . ? C41_8 H41_8 0.9500 . ? C42_8 C43_8 1.369(13) . ? C42_8 H42_8 0.9500 . ? C43_8 N44_8 1.339(11) . ? C43_8 H43_8 0.9500 . ? N44_8 C45_8 1.322(10) . ? C45_8 H45_8 0.9500 . ? N1_9 C2_9 1.385(9) . ? N1_9 C13_9 1.401(9) . ? N1_9 C14_9 1.428(11) . ? C2_9 C3_9 1.388(8) . ? C2_9 C7_9 1.410(8) . ? C3_9 C4_9 1.378(9) . ? C3_9 H3_9 0.9500 . ? C4_9 C5_9 1.392(10) . ? C4_9 H4_9 0.9500 . ? C5_9 C6_9 1.399(8) . ? C5_9 C30_9 1.442(9) . ? C6_9 C7_9 1.387(8) . ? C6_9 H6_9 0.9500 . ? C7_9 C8_9 1.450(11) . ? C8_9 C9_9 1.391(8) . ? C8_9 C13_9 1.411(8) . ? C9_9 C10_9 1.395(8) . ? C9_9 H9_9 0.9500 . ? C10_9 C11_9 1.385(10) . ? C10_9 C38_9 1.436(9) . ? C11_9 C12_9 1.382(9) . ? C11_9 H11_9 0.9500 . ? C12_9 C13_9 1.388(8) . ? C12_9 H12_9 0.9500 . ? C14_9 C27_9 1.373(15) . ? C14_9 C15_9 1.386(15) . ? C15_9 C16_9 1.408(11) . ? C15_9 H15_9 0.9500 . ? C16_9 C29_9 1.411(11) . ? C16_9 C17_9 1.414(11) . ? C17_9 C18_9 1.366(14) . ? C17_9 H17_9 0.9500 . ? C18_9 C19_9 1.417(11) . ? C18_9 H18_9 0.9500 . ? C19_9 C28_9 1.411(11) . ? C19_9 C20_9 1.412(11) . ? C20_9 C21_9 1.367(12) . ? C20_9 H20_9 0.9500 . ? C21_9 C22_9 1.369(12) . ? C21_9 H21_9 0.9500 . ? C22_9 C23_9 1.421(11) . ? C22_9 H22_9 0.9500 . ? C23_9 C28_9 1.408(11) . ? C23_9 C24_9 1.416(12) . ? C24_9 C25_9 1.356(14) . ? C24_9 H24_9 0.9500 . ? C25_9 C26_9 1.417(11) . ? C25_9 H25_9 0.9500 . ? C26_9 C29_9 1.413(11) . ? C26_9 C27_9 1.417(11) . ? C27_9 H27_9 0.9500 . ? C28_9 C29_9 1.432(13) . ? C30_9 C31_9 1.200(9) . ? C31_9 C32_9 1.437(9) . ? C32_9 C33_9 1.394(10) . ? C32_9 C37_9 1.401(9) . ? C33_9 C34_9 1.383(9) . ? C33_9 H33_9 0.9500 . ? C34_9 C35_9 1.383(14) . ? C34_9 H34_9 0.9500 . ? C35_9 N36_9 1.328(11) . ? C35_9 H35_9 0.9500 . ? N36_9 C37_9 1.332(9) . ? C37_9 H37_9 0.9500 . ? C38_9 C39_9 1.192(9) . ? C39_9 C40_9 1.427(9) . ? C40_9 C41_9 1.391(10) . ? C40_9 C45_9 1.392(9) . ? C41_9 C42_9 1.380(9) . ? C41_9 H41_9 0.9500 . ? C42_9 C43_9 1.385(13) . ? C42_9 H42_9 0.9500 . ? C43_9 N44_9 1.324(11) . ? C43_9 H43_9 0.9500 . ? N44_9 C45_9 1.340(9) . ? C45_9 H45_9 0.9500 . ? N1_10 C2_10 1.391(9) . ? N1_10 C13_10 1.391(9) . ? N1_10 C14_10 1.419(11) . ? C2_10 C3_10 1.391(8) . ? C2_10 C7_10 1.416(8) . ? C3_10 C4_10 1.386(9) . ? C3_10 H3_10 0.9500 . ? C4_10 C5_10 1.396(10) . ? C4_10 H4_10 0.9500 . ? C5_10 C6_10 1.391(8) . ? C5_10 C30_10 1.430(9) . ? C6_10 C7_10 1.393(8) . ? C6_10 H6_10 0.9500 . ? C7_10 C8_10 1.448(11) . ? C8_10 C9_10 1.395(8) . ? C8_10 C13_10 1.407(8) . ? C9_10 C10_10 1.389(8) . ? C9_10 H9_10 0.9500 . ? C10_10 C11_10 1.398(10) . ? C10_10 C38_10 1.436(9) . ? C11_10 C12_10 1.375(9) . ? C11_10 H11_10 0.9500 . ? C12_10 C13_10 1.392(8) . ? C12_10 H12_10 0.9500 . ? C14_10 C15_10 1.374(14) . ? C14_10 C27_10 1.379(14) . ? C15_10 C16_10 1.414(10) . ? C15_10 H15_10 0.9500 . ? C16_10 C29_10 1.410(10) . ? C16_10 C17_10 1.412(11) . ? C17_10 C18_10 1.352(13) . ? C17_10 H17_10 0.9500 . ? C18_10 C19_10 1.424(11) . ? C18_10 H18_10 0.9500 . ? C19_10 C20_10 1.416(11) . ? C19_10 C28_10 1.418(10) . ? C20_10 C21_10 1.353(11) . ? C20_10 H20_10 0.9500 . ? C21_10 C22_10 1.356(11) . ? C21_10 H21_10 0.9500 . ? C22_10 C23_10 1.419(11) . ? C22_10 H22_10 0.9500 . ? C23_10 C24_10 1.421(11) . ? C23_10 C28_10 1.422(10) . ? C24_10 C25_10 1.355(12) . ? C24_10 H24_10 0.9500 . ? C25_10 C26_10 1.418(11) . ? C25_10 H25_10 0.9500 . ? C26_10 C29_10 1.411(10) . ? C26_10 C27_10 1.418(11) . ? C27_10 H27_10 0.9500 . ? C28_10 C29_10 1.419(12) . ? C30_10 C31_10 1.186(9) . ? C31_10 C32_10 1.430(9) . ? C32_10 C37_10 1.386(9) . ? C32_10 C33_10 1.400(10) . ? C33_10 C34_10 1.384(9) . ? C33_10 H33_10 0.9500 . ? C34_10 C35_10 1.393(13) . ? C34_10 H34_10 0.9500 . ? C35_10 N36_10 1.323(11) . ? C35_10 H35_10 0.9500 . ? N36_10 C37_10 1.336(9) . ? C37_10 H37_10 0.9500 . ? C38_10 C39_10 1.196(9) . ? C39_10 C40_10 1.437(9) . ? C40_10 C41_10 1.393(10) . ? C40_10 C45_10 1.398(9) . ? C41_10 C42_10 1.388(9) . ? C41_10 H41_10 0.9500 . ? C42_10 C43_10 1.372(13) . ? C42_10 H42_10 0.9500 . ? C43_10 N44_10 1.337(11) . ? C43_10 H43_10 0.9500 . ? N44_10 C45_10 1.339(9) . ? C45_10 H45_10 0.9500 . ? B1_11 F5_11 1.38(2) . ? B1_11 F2_11 1.38(2) . ? B1_11 F3_11 1.41(2) . ? B1_11 F4_11 1.424(19) . ? B1_12 F3_12 1.37(2) . ? B1_12 F5_12 1.37(2) . ? B1_12 F4_12 1.37(2) . ? B1_12 F2_12 1.37(2) . ? B1_13 F4_13 1.37(2) . ? B1_13 F3_13 1.39(2) . ? B1_13 F2_13 1.40(2) . ? B1_13 F5_13 1.42(2) . ? B1_14 F2_14 1.348(19) . ? B1_14 F3_14 1.36(2) . ? B1_14 F4_14 1.36(2) . ? B1_14 F5_14 1.38(2) . ? B1_15 F2_15 1.356(19) . ? B1_15 F3_15 1.362(19) . ? B1_15 F4_15 1.371(19) . ? B1_15 F5_15 1.37(2) . ? B1_16 F3_16 1.38(2) . ? B1_16 F2_16 1.39(2) . ? B1_16 F5_16 1.40(2) . ? B1_16 F4_16 1.40(2) . ? B1_17 F3_17 1.342(19) . ? B1_17 F2_17 1.368(19) . ? B1_17 F5_17 1.369(19) . ? B1_17 F4_17 1.42(2) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13_2 N1_2 C2_2 C3_2 176.1(14) . . . . ? C14_2 N1_2 C2_2 C3_2 6(2) . . . . ? C13_2 N1_2 C2_2 C7_2 0.6(11) . . . . ? C14_2 N1_2 C2_2 C7_2 -169.7(13) . . . . ? N1_2 C2_2 C3_2 C4_2 -174.5(15) . . . . ? C7_2 C2_2 C3_2 C4_2 0.4(17) . . . . ? C2_2 C3_2 C4_2 C5_2 0.2(18) . . . . ? C3_2 C4_2 C5_2 C6_2 -0.7(17) . . . . ? C3_2 C4_2 C5_2 C30_2 179.0(16) . . . . ? C4_2 C5_2 C6_2 C7_2 0.7(16) . . . . ? C30_2 C5_2 C6_2 C7_2 -179.0(15) . . . . ? C5_2 C6_2 C7_2 C2_2 -0.1(16) . . . . ? C5_2 C6_2 C7_2 C8_2 174.4(15) . . . . ? C3_2 C2_2 C7_2 C6_2 -0.5(15) . . . . ? N1_2 C2_2 C7_2 C6_2 175.4(13) . . . . ? C3_2 C2_2 C7_2 C8_2 -176.3(14) . . . . ? N1_2 C2_2 C7_2 C8_2 -0.5(10) . . . . ? C6_2 C7_2 C8_2 C9_2 6(2) . . . . ? C2_2 C7_2 C8_2 C9_2 -179.5(15) . . . . ? C6_2 C7_2 C8_2 C13_2 -174.8(15) . . . . ? C2_2 C7_2 C8_2 C13_2 0.2(10) . . . . ? C13_2 C8_2 C9_2 C10_2 -0.5(16) . . . . ? C7_2 C8_2 C9_2 C10_2 179.2(15) . . . . ? C8_2 C9_2 C10_2 C11_2 1.2(16) . . . . ? C8_2 C9_2 C10_2 C38_2 -178.7(15) . . . . ? C9_2 C10_2 C11_2 C12_2 -0.9(17) . . . . ? C38_2 C10_2 C11_2 C12_2 179.1(17) . . . . ? C10_2 C11_2 C12_2 C13_2 -0.3(18) . . . . ? C11_2 C12_2 C13_2 N1_2 -179.7(16) . . . . ? C11_2 C12_2 C13_2 C8_2 1.1(17) . . . . ? C2_2 N1_2 C13_2 C12_2 -179.8(15) . . . . ? C14_2 N1_2 C13_2 C12_2 -10(2) . . . . ? C2_2 N1_2 C13_2 C8_2 -0.5(11) . . . . ? C14_2 N1_2 C13_2 C8_2 169.1(14) . . . . ? C9_2 C8_2 C13_2 C12_2 -0.7(15) . . . . ? C7_2 C8_2 C13_2 C12_2 179.6(14) . . . . ? C9_2 C8_2 C13_2 N1_2 179.9(13) . . . . ? C7_2 C8_2 C13_2 N1_2 0.2(11) . . . . ? C13_2 N1_2 C14_2 C27_2 136.4(14) . . . . ? C2_2 N1_2 C14_2 C27_2 -55.2(17) . . . . ? C13_2 N1_2 C14_2 C15_2 -47.8(18) . . . . ? C2_2 N1_2 C14_2 C15_2 120.5(14) . . . . ? C27_2 C14_2 C15_2 C16_2 1.6(16) . . . . ? N1_2 C14_2 C15_2 C16_2 -174.0(13) . . . . ? C14_2 C15_2 C16_2 C29_2 1.6(15) . . . . ? C14_2 C15_2 C16_2 C17_2 178.9(13) . . . . ? C15_2 C16_2 C17_2 C18_2 -175.7(13) . . . . ? C29_2 C16_2 C17_2 C18_2 1.7(15) . . . . ? C16_2 C17_2 C18_2 C19_2 2.0(17) . . . . ? C17_2 C18_2 C19_2 C28_2 -4.3(16) . . . . ? C17_2 C18_2 C19_2 C20_2 173.0(13) . . . . ? C28_2 C19_2 C20_2 C21_2 -0.3(15) . . . . ? C18_2 C19_2 C20_2 C21_2 -177.6(14) . . . . ? C19_2 C20_2 C21_2 C22_2 -2.1(19) . . . . ? C20_2 C21_2 C22_2 C23_2 2.6(19) . . . . ? C21_2 C22_2 C23_2 C24_2 176.3(14) . . . . ? C21_2 C22_2 C23_2 C28_2 -0.7(15) . . . . ? C22_2 C23_2 C24_2 C25_2 -175.9(14) . . . . ? C28_2 C23_2 C24_2 C25_2 1.1(16) . . . . ? C23_2 C24_2 C25_2 C26_2 0.7(18) . . . . ? C24_2 C25_2 C26_2 C29_2 -1.6(16) . . . . ? C24_2 C25_2 C26_2 C27_2 175.3(14) . . . . ? C15_2 C14_2 C27_2 C26_2 -3.6(17) . . . . ? N1_2 C14_2 C27_2 C26_2 172.1(13) . . . . ? C25_2 C26_2 C27_2 C14_2 -174.6(14) . . . . ? C29_2 C26_2 C27_2 C14_2 2.4(15) . . . . ? C18_2 C19_2 C28_2 C23_2 179.5(12) . . . . ? C20_2 C19_2 C28_2 C23_2 2.1(13) . . . . ? C18_2 C19_2 C28_2 C29_2 2.9(13) . . . . ? C20_2 C19_2 C28_2 C29_2 -174.6(11) . . . . ? C24_2 C23_2 C28_2 C19_2 -178.7(12) . . . . ? C22_2 C23_2 C28_2 C19_2 -1.6(13) . . . . ? C24_2 C23_2 C28_2 C29_2 -2.1(13) . . . . ? C22_2 C23_2 C28_2 C29_2 175.0(11) . . . . ? C25_2 C26_2 C29_2 C16_2 177.8(12) . . . . ? C27_2 C26_2 C29_2 C16_2 0.8(13) . . . . ? C25_2 C26_2 C29_2 C28_2 0.6(13) . . . . ? C27_2 C26_2 C29_2 C28_2 -176.4(11) . . . . ? C15_2 C16_2 C29_2 C26_2 -2.7(13) . . . . ? C17_2 C16_2 C29_2 C26_2 179.9(12) . . . . ? C15_2 C16_2 C29_2 C28_2 174.5(11) . . . . ? C17_2 C16_2 C29_2 C28_2 -3.0(13) . . . . ? C19_2 C28_2 C29_2 C26_2 177.9(10) . . . . ? C23_2 C28_2 C29_2 C26_2 1.2(12) . . . . ? C19_2 C28_2 C29_2 C16_2 0.7(12) . . . . ? C23_2 C28_2 C29_2 C16_2 -176.0(10) . . . . ? C37_2 C32_2 C33_2 C34_2 -0.9(18) . . . . ? C31_2 C32_2 C33_2 C34_2 176.0(18) . . . . ? C32_2 C33_2 C34_2 C35_2 0.7(19) . . . . ? C33_2 C34_2 C35_2 N36_2 -1(2) . . . . ? C34_2 C35_2 N36_2 C37_2 1(2) . . . . ? C34_2 C35_2 N36_2 Pd1_1 -166.7(15) . . . . ? C35_2 N36_2 C37_2 C32_2 -1(2) . . . . ? Pd1_1 N36_2 C37_2 C32_2 167.3(13) . . . . ? C33_2 C32_2 C37_2 N36_2 1.3(18) . . . . ? C31_2 C32_2 C37_2 N36_2 -175.6(18) . . . . ? C45_2 C40_2 C41_2 C42_2 1.7(16) . . . . ? C39_2 C40_2 C41_2 C42_2 -178.4(16) . . . . ? C40_2 C41_2 C42_2 C43_2 -1.6(18) . . . . ? C41_2 C42_2 C43_2 N44_2 0.6(19) . . . . ? C42_2 C43_2 N44_2 C45_2 0.1(19) . . . . ? C42_2 C43_2 N44_2 Pd2_1 -175.0(12) . . . . ? C43_2 N44_2 C45_2 C40_2 0.1(19) . . . . ? Pd2_1 N44_2 C45_2 C40_2 175.3(11) . . . . ? C41_2 C40_2 C45_2 N44_2 -1.1(17) . . . . ? C39_2 C40_2 C45_2 N44_2 179.1(16) . . . . ? C13_3 N1_3 C2_3 C3_3 -179.6(14) . . . . ? C14_3 N1_3 C2_3 C3_3 -4(2) . . . . ? C13_3 N1_3 C2_3 C7_3 -1.2(11) . . . . ? C14_3 N1_3 C2_3 C7_3 174.5(13) . . . . ? N1_3 C2_3 C3_3 C4_3 177.2(14) . . . . ? C7_3 C2_3 C3_3 C4_3 -1.0(16) . . . . ? C2_3 C3_3 C4_3 C5_3 1.2(18) . . . . ? C3_3 C4_3 C5_3 C6_3 -0.3(16) . . . . ? C3_3 C4_3 C5_3 C30_3 -178.8(14) . . . . ? C4_3 C5_3 C6_3 C7_3 -0.9(15) . . . . ? C30_3 C5_3 C6_3 C7_3 177.6(13) . . . . ? C5_3 C6_3 C7_3 C2_3 1.1(15) . . . . ? C5_3 C6_3 C7_3 C8_3 -177.9(14) . . . . ? C3_3 C2_3 C7_3 C6_3 -0.2(14) . . . . ? N1_3 C2_3 C7_3 C6_3 -178.7(12) . . . . ? C3_3 C2_3 C7_3 C8_3 179.1(13) . . . . ? N1_3 C2_3 C7_3 C8_3 0.6(10) . . . . ? C6_3 C7_3 C8_3 C9_3 0(2) . . . . ? C2_3 C7_3 C8_3 C9_3 -179.3(15) . . . . ? C6_3 C7_3 C8_3 C13_3 179.4(14) . . . . ? C2_3 C7_3 C8_3 C13_3 0.3(10) . . . . ? C13_3 C8_3 C9_3 C10_3 0.8(15) . . . . ? C7_3 C8_3 C9_3 C10_3 -179.7(15) . . . . ? C8_3 C9_3 C10_3 C11_3 -0.5(16) . . . . ? C8_3 C9_3 C10_3 C38_3 -179.9(15) . . . . ? C9_3 C10_3 C11_3 C12_3 0.2(17) . . . . ? C38_3 C10_3 C11_3 C12_3 179.6(17) . . . . ? C10_3 C11_3 C12_3 C13_3 -0.2(18) . . . . ? C2_3 N1_3 C13_3 C12_3 -179.2(15) . . . . ? C14_3 N1_3 C13_3 C12_3 5(2) . . . . ? C2_3 N1_3 C13_3 C8_3 1.4(11) . . . . ? C14_3 N1_3 C13_3 C8_3 -174.1(14) . . . . ? C11_3 C12_3 C13_3 N1_3 -178.8(16) . . . . ? C11_3 C12_3 C13_3 C8_3 0.5(17) . . . . ? C9_3 C8_3 C13_3 N1_3 178.7(13) . . . . ? C7_3 C8_3 C13_3 N1_3 -1.0(10) . . . . ? C9_3 C8_3 C13_3 C12_3 -0.8(14) . . . . ? C7_3 C8_3 C13_3 C12_3 179.6(13) . . . . ? C13_3 N1_3 C14_3 C15_3 -65.8(18) . . . . ? C2_3 N1_3 C14_3 C15_3 119.3(15) . . . . ? C13_3 N1_3 C14_3 C27_3 116.8(15) . . . . ? C2_3 N1_3 C14_3 C27_3 -58.0(17) . . . . ? C27_3 C14_3 C15_3 C16_3 2.6(17) . . . . ? N1_3 C14_3 C15_3 C16_3 -174.8(14) . . . . ? C14_3 C15_3 C16_3 C17_3 179.3(15) . . . . ? C14_3 C15_3 C16_3 C29_3 0.9(16) . . . . ? C29_3 C16_3 C17_3 C18_3 3.0(17) . . . . ? C15_3 C16_3 C17_3 C18_3 -175.3(16) . . . . ? C16_3 C17_3 C18_3 C19_3 0(2) . . . . ? C17_3 C18_3 C19_3 C28_3 -2.9(17) . . . . ? C17_3 C18_3 C19_3 C20_3 175.0(16) . . . . ? C28_3 C19_3 C20_3 C21_3 1.0(18) . . . . ? C18_3 C19_3 C20_3 C21_3 -177.0(17) . . . . ? C19_3 C20_3 C21_3 C22_3 -4(2) . . . . ? C20_3 C21_3 C22_3 C23_3 4(2) . . . . ? C21_3 C22_3 C23_3 C28_3 0.2(18) . . . . ? C21_3 C22_3 C23_3 C24_3 178.4(17) . . . . ? C28_3 C23_3 C24_3 C25_3 2.3(17) . . . . ? C22_3 C23_3 C24_3 C25_3 -175.8(15) . . . . ? C23_3 C24_3 C25_3 C26_3 1.6(19) . . . . ? C24_3 C25_3 C26_3 C27_3 174.9(15) . . . . ? C24_3 C25_3 C26_3 C29_3 -4.2(16) . . . . ? C15_3 C14_3 C27_3 C26_3 -3.6(17) . . . . ? N1_3 C14_3 C27_3 C26_3 173.8(14) . . . . ? C29_3 C26_3 C27_3 C14_3 1.0(16) . . . . ? C25_3 C26_3 C27_3 C14_3 -178.1(14) . . . . ? C24_3 C23_3 C28_3 C19_3 178.4(13) . . . . ? C22_3 C23_3 C28_3 C19_3 -3.3(14) . . . . ? C24_3 C23_3 C28_3 C29_3 -3.6(14) . . . . ? C22_3 C23_3 C28_3 C29_3 174.6(13) . . . . ? C18_3 C19_3 C28_3 C23_3 -179.2(14) . . . . ? C20_3 C19_3 C28_3 C23_3 2.8(14) . . . . ? C18_3 C19_3 C28_3 C29_3 2.8(14) . . . . ? C20_3 C19_3 C28_3 C29_3 -175.2(13) . . . . ? C17_3 C16_3 C29_3 C26_3 178.1(13) . . . . ? C15_3 C16_3 C29_3 C26_3 -3.5(13) . . . . ? C17_3 C16_3 C29_3 C28_3 -3.0(14) . . . . ? C15_3 C16_3 C29_3 C28_3 175.4(12) . . . . ? C27_3 C26_3 C29_3 C16_3 2.6(13) . . . . ? C25_3 C26_3 C29_3 C16_3 -178.3(13) . . . . ? C27_3 C26_3 C29_3 C28_3 -176.3(12) . . . . ? C25_3 C26_3 C29_3 C28_3 2.8(13) . . . . ? C23_3 C28_3 C29_3 C16_3 -177.8(12) . . . . ? C19_3 C28_3 C29_3 C16_3 0.1(13) . . . . ? C23_3 C28_3 C29_3 C26_3 1.1(13) . . . . ? C19_3 C28_3 C29_3 C26_3 179.0(12) . . . . ? C37_3 C32_3 C33_3 C34_3 -2.2(16) . . . . ? C31_3 C32_3 C33_3 C34_3 176.6(15) . . . . ? C32_3 C33_3 C34_3 C35_3 0.8(18) . . . . ? C33_3 C34_3 C35_3 N36_3 0(2) . . . . ? C34_3 C35_3 N36_3 C37_3 -0.2(19) . . . . ? C34_3 C35_3 N36_3 Pd1_1 -178.4(13) . . . . ? C35_3 N36_3 C37_3 C32_3 -1.5(18) . . . . ? Pd1_1 N36_3 C37_3 C32_3 176.9(11) . . . . ? C33_3 C32_3 C37_3 N36_3 2.7(17) . . . . ? C31_3 C32_3 C37_3 N36_3 -176.1(15) . . . . ? C45_3 C40_3 C41_3 C42_3 -2.5(17) . . . . ? C39_3 C40_3 C41_3 C42_3 173.5(18) . . . . ? C40_3 C41_3 C42_3 C43_3 1.6(19) . . . . ? C41_3 C42_3 C43_3 N44_3 1(2) . . . . ? C42_3 C43_3 N44_3 C45_3 -3(2) . . . . ? C42_3 C43_3 N44_3 Pd2_1 -168.8(15) . . . . ? C43_3 N44_3 C45_3 C40_3 2(2) . . . . ? Pd2_1 N44_3 C45_3 C40_3 168.3(13) . . . . ? C41_3 C40_3 C45_3 N44_3 0.6(18) . . . . ? C39_3 C40_3 C45_3 N44_3 -175.2(18) . . . . ? C13_4 N1_4 C2_4 C3_4 179.7(14) . . . . ? C14_4 N1_4 C2_4 C3_4 -3(2) . . . . ? C13_4 N1_4 C2_4 C7_4 1.1(11) . . . . ? C14_4 N1_4 C2_4 C7_4 178.1(13) . . . . ? N1_4 C2_4 C3_4 C4_4 -177.5(15) . . . . ? C7_4 C2_4 C3_4 C4_4 0.9(16) . . . . ? C2_4 C3_4 C4_4 C5_4 -0.4(18) . . . . ? C3_4 C4_4 C5_4 C6_4 0.4(17) . . . . ? C3_4 C4_4 C5_4 C30_4 179.7(17) . . . . ? C4_4 C5_4 C6_4 C7_4 -0.9(16) . . . . ? C30_4 C5_4 C6_4 C7_4 179.8(15) . . . . ? C5_4 C6_4 C7_4 C2_4 1.3(16) . . . . ? C5_4 C6_4 C7_4 C8_4 179.2(14) . . . . ? C3_4 C2_4 C7_4 C6_4 -1.4(14) . . . . ? N1_4 C2_4 C7_4 C6_4 177.3(13) . . . . ? C3_4 C2_4 C7_4 C8_4 -179.7(13) . . . . ? N1_4 C2_4 C7_4 C8_4 -1.0(10) . . . . ? C6_4 C7_4 C8_4 C9_4 1(2) . . . . ? C2_4 C7_4 C8_4 C9_4 178.8(14) . . . . ? C6_4 C7_4 C8_4 C13_4 -177.5(14) . . . . ? C2_4 C7_4 C8_4 C13_4 0.6(10) . . . . ? C13_4 C8_4 C9_4 C10_4 -0.6(15) . . . . ? C7_4 C8_4 C9_4 C10_4 -178.7(14) . . . . ? C8_4 C9_4 C10_4 C11_4 -1.7(16) . . . . ? C8_4 C9_4 C10_4 C38_4 177.7(14) . . . . ? C9_4 C10_4 C11_4 C12_4 2.6(16) . . . . ? C38_4 C10_4 C11_4 C12_4 -176.8(15) . . . . ? C10_4 C11_4 C12_4 C13_4 -1.0(17) . . . . ? C11_4 C12_4 C13_4 N1_4 179.4(14) . . . . ? C11_4 C12_4 C13_4 C8_4 -1.4(16) . . . . ? C2_4 N1_4 C13_4 C12_4 178.5(13) . . . . ? C14_4 N1_4 C13_4 C12_4 1.4(19) . . . . ? C2_4 N1_4 C13_4 C8_4 -0.7(10) . . . . ? C14_4 N1_4 C13_4 C8_4 -177.9(12) . . . . ? C9_4 C8_4 C13_4 C12_4 2.3(14) . . . . ? C7_4 C8_4 C13_4 C12_4 -179.2(13) . . . . ? C9_4 C8_4 C13_4 N1_4 -178.4(12) . . . . ? C7_4 C8_4 C13_4 N1_4 0.1(10) . . . . ? C13_4 N1_4 C14_4 C15_4 -53.5(17) . . . . ? C2_4 N1_4 C14_4 C15_4 129.9(14) . . . . ? C13_4 N1_4 C14_4 C27_4 127.6(13) . . . . ? C2_4 N1_4 C14_4 C27_4 -49.0(17) . . . . ? C27_4 C14_4 C15_4 C16_4 -0.5(16) . . . . ? N1_4 C14_4 C15_4 C16_4 -179.4(14) . . . . ? C14_4 C15_4 C16_4 C29_4 -0.3(16) . . . . ? C14_4 C15_4 C16_4 C17_4 -179.9(14) . . . . ? C15_4 C16_4 C17_4 C18_4 177.8(15) . . . . ? C29_4 C16_4 C17_4 C18_4 -1.8(17) . . . . ? C16_4 C17_4 C18_4 C19_4 0.3(18) . . . . ? C17_4 C18_4 C19_4 C20_4 -178.6(15) . . . . ? C17_4 C18_4 C19_4 C28_4 0.7(16) . . . . ? C18_4 C19_4 C20_4 C21_4 178.7(16) . . . . ? C28_4 C19_4 C20_4 C21_4 -0.6(17) . . . . ? C19_4 C20_4 C21_4 C22_4 1(2) . . . . ? C20_4 C21_4 C22_4 C23_4 -1(2) . . . . ? C21_4 C22_4 C23_4 C24_4 179.6(16) . . . . ? C21_4 C22_4 C23_4 C28_4 -0.8(17) . . . . ? C28_4 C23_4 C24_4 C25_4 -1.6(17) . . . . ? C22_4 C23_4 C24_4 C25_4 178.1(16) . . . . ? C23_4 C24_4 C25_4 C26_4 0.5(19) . . . . ? C24_4 C25_4 C26_4 C27_4 -177.1(15) . . . . ? C24_4 C25_4 C26_4 C29_4 0.8(16) . . . . ? C15_4 C14_4 C27_4 C26_4 0.1(16) . . . . ? N1_4 C14_4 C27_4 C26_4 179.0(14) . . . . ? C25_4 C26_4 C27_4 C14_4 179.1(14) . . . . ? C29_4 C26_4 C27_4 C14_4 1.1(16) . . . . ? C24_4 C23_4 C28_4 C19_4 -178.7(13) . . . . ? C22_4 C23_4 C28_4 C19_4 1.6(14) . . . . ? C24_4 C23_4 C28_4 C29_4 1.4(14) . . . . ? C22_4 C23_4 C28_4 C29_4 -178.3(13) . . . . ? C18_4 C19_4 C28_4 C23_4 179.7(13) . . . . ? C20_4 C19_4 C28_4 C23_4 -1.0(14) . . . . ? C18_4 C19_4 C28_4 C29_4 -0.4(14) . . . . ? C20_4 C19_4 C28_4 C29_4 179.0(13) . . . . ? C15_4 C16_4 C29_4 C26_4 1.6(14) . . . . ? C17_4 C16_4 C29_4 C26_4 -178.9(13) . . . . ? C15_4 C16_4 C29_4 C28_4 -177.5(12) . . . . ? C17_4 C16_4 C29_4 C28_4 2.1(13) . . . . ? C27_4 C26_4 C29_4 C16_4 -2.0(14) . . . . ? C25_4 C26_4 C29_4 C16_4 180.0(13) . . . . ? C27_4 C26_4 C29_4 C28_4 177.0(13) . . . . ? C25_4 C26_4 C29_4 C28_4 -1.0(14) . . . . ? C23_4 C28_4 C29_4 C16_4 178.9(11) . . . . ? C19_4 C28_4 C29_4 C16_4 -1.0(13) . . . . ? C23_4 C28_4 C29_4 C26_4 -0.1(13) . . . . ? C19_4 C28_4 C29_4 C26_4 179.9(12) . . . . ? C30_4 C31_4 C32_4 C37_4 13(13) . . . . ? C30_4 C31_4 C32_4 C33_4 -163(12) . . . . ? C37_4 C32_4 C33_4 C34_4 -3.9(18) . . . . ? C31_4 C32_4 C33_4 C34_4 172(2) . . . . ? C32_4 C33_4 C34_4 C35_4 1(2) . . . . ? C33_4 C34_4 C35_4 N36_4 2(2) . . . . ? C34_4 C35_4 N36_4 C37_4 -3(2) . . . . ? C34_4 C35_4 N36_4 Pd1_1 157.7(17) . . . . ? C35_4 N36_4 C37_4 C32_4 0(2) . . . . ? Pd1_1 N36_4 C37_4 C32_4 -159.9(15) . . . . ? C33_4 C32_4 C37_4 N36_4 3.5(19) . . . . ? C31_4 C32_4 C37_4 N36_4 -172(2) . . . . ? C45_4 C40_4 C41_4 C42_4 -2.6(16) . . . . ? C39_4 C40_4 C41_4 C42_4 171.7(15) . . . . ? C40_4 C41_4 C42_4 C43_4 1.7(18) . . . . ? C41_4 C42_4 C43_4 N44_4 0.1(19) . . . . ? C42_4 C43_4 N44_4 C45_4 -0.9(19) . . . . ? C42_4 C43_4 N44_4 Pd2_1 177.4(12) . . . . ? C43_4 N44_4 C45_4 C40_4 -0.1(18) . . . . ? Pd2_1 N44_4 C45_4 C40_4 -178.5(10) . . . . ? C41_4 C40_4 C45_4 N44_4 1.8(17) . . . . ? C39_4 C40_4 C45_4 N44_4 -172.5(15) . . . . ? C13_5 N1_5 C2_5 C3_5 -176.8(15) . . . . ? C14_5 N1_5 C2_5 C3_5 2(2) . . . . ? C13_5 N1_5 C2_5 C7_5 -0.2(11) . . . . ? C14_5 N1_5 C2_5 C7_5 178.4(13) . . . . ? N1_5 C2_5 C3_5 C4_5 174.7(16) . . . . ? C7_5 C2_5 C3_5 C4_5 -1.4(17) . . . . ? C2_5 C3_5 C4_5 C5_5 1.8(19) . . . . ? C3_5 C4_5 C5_5 C6_5 -0.1(18) . . . . ? C3_5 C4_5 C5_5 C30_5 -178.8(18) . . . . ? C4_5 C5_5 C6_5 C7_5 -1.9(17) . . . . ? C30_5 C5_5 C6_5 C7_5 176.7(16) . . . . ? C5_5 C6_5 C7_5 C2_5 2.3(16) . . . . ? C5_5 C6_5 C7_5 C8_5 -174.3(15) . . . . ? C3_5 C2_5 C7_5 C6_5 -0.6(15) . . . . ? N1_5 C2_5 C7_5 C6_5 -177.5(14) . . . . ? C3_5 C2_5 C7_5 C8_5 176.7(14) . . . . ? N1_5 C2_5 C7_5 C8_5 -0.1(11) . . . . ? C6_5 C7_5 C8_5 C9_5 -2(2) . . . . ? C2_5 C7_5 C8_5 C9_5 -179.3(14) . . . . ? C6_5 C7_5 C8_5 C13_5 177.2(15) . . . . ? C2_5 C7_5 C8_5 C13_5 0.4(10) . . . . ? C13_5 C8_5 C9_5 C10_5 0.5(15) . . . . ? C7_5 C8_5 C9_5 C10_5 -179.9(14) . . . . ? C8_5 C9_5 C10_5 C11_5 0.8(16) . . . . ? C8_5 C9_5 C10_5 C38_5 -174.4(13) . . . . ? C9_5 C10_5 C11_5 C12_5 -0.9(17) . . . . ? C38_5 C10_5 C11_5 C12_5 174.3(15) . . . . ? C10_5 C11_5 C12_5 C13_5 -0.3(18) . . . . ? C11_5 C12_5 C13_5 N1_5 -179.5(14) . . . . ? C11_5 C12_5 C13_5 C8_5 1.7(16) . . . . ? C2_5 N1_5 C13_5 C12_5 -178.5(14) . . . . ? C14_5 N1_5 C13_5 C12_5 3(2) . . . . ? C2_5 N1_5 C13_5 C8_5 0.5(11) . . . . ? C14_5 N1_5 C13_5 C8_5 -178.2(13) . . . . ? C9_5 C8_5 C13_5 C12_5 -1.7(14) . . . . ? C7_5 C8_5 C13_5 C12_5 178.6(13) . . . . ? C9_5 C8_5 C13_5 N1_5 179.2(12) . . . . ? C7_5 C8_5 C13_5 N1_5 -0.5(10) . . . . ? C13_5 N1_5 C14_5 C15_5 -55.8(18) . . . . ? C2_5 N1_5 C14_5 C15_5 125.8(15) . . . . ? C13_5 N1_5 C14_5 C27_5 124.0(15) . . . . ? C2_5 N1_5 C14_5 C27_5 -54.4(17) . . . . ? C27_5 C14_5 C15_5 C16_5 0.7(17) . . . . ? N1_5 C14_5 C15_5 C16_5 -179.5(14) . . . . ? C14_5 C15_5 C16_5 C29_5 -1.2(16) . . . . ? C14_5 C15_5 C16_5 C17_5 -178.5(14) . . . . ? C15_5 C16_5 C17_5 C18_5 176.4(15) . . . . ? C29_5 C16_5 C17_5 C18_5 -0.8(17) . . . . ? C16_5 C17_5 C18_5 C19_5 0.1(19) . . . . ? C17_5 C18_5 C19_5 C28_5 0.9(17) . . . . ? C17_5 C18_5 C19_5 C20_5 -177.6(16) . . . . ? C28_5 C19_5 C20_5 C21_5 -0.2(18) . . . . ? C18_5 C19_5 C20_5 C21_5 178.3(17) . . . . ? C19_5 C20_5 C21_5 C22_5 0(2) . . . . ? C20_5 C21_5 C22_5 C23_5 1(2) . . . . ? C21_5 C22_5 C23_5 C28_5 -0.8(18) . . . . ? C21_5 C22_5 C23_5 C24_5 -178.6(17) . . . . ? C28_5 C23_5 C24_5 C25_5 -1.8(17) . . . . ? C22_5 C23_5 C24_5 C25_5 175.9(17) . . . . ? C23_5 C24_5 C25_5 C26_5 1(2) . . . . ? C24_5 C25_5 C26_5 C27_5 -178.5(16) . . . . ? C24_5 C25_5 C26_5 C29_5 0.3(17) . . . . ? C15_5 C14_5 C27_5 C26_5 0.3(17) . . . . ? N1_5 C14_5 C27_5 C26_5 -179.5(14) . . . . ? C29_5 C26_5 C27_5 C14_5 -0.8(16) . . . . ? C25_5 C26_5 C27_5 C14_5 178.0(15) . . . . ? C18_5 C19_5 C28_5 C23_5 -178.7(13) . . . . ? C20_5 C19_5 C28_5 C23_5 -0.1(14) . . . . ? C18_5 C19_5 C28_5 C29_5 -1.1(14) . . . . ? C20_5 C19_5 C28_5 C29_5 177.4(13) . . . . ? C22_5 C23_5 C28_5 C19_5 0.6(14) . . . . ? C24_5 C23_5 C28_5 C19_5 178.5(14) . . . . ? C22_5 C23_5 C28_5 C29_5 -176.9(14) . . . . ? C24_5 C23_5 C28_5 C29_5 1.0(14) . . . . ? C27_5 C26_5 C29_5 C16_5 0.3(14) . . . . ? C25_5 C26_5 C29_5 C16_5 -178.6(13) . . . . ? C27_5 C26_5 C29_5 C28_5 177.8(13) . . . . ? C25_5 C26_5 C29_5 C28_5 -1.1(14) . . . . ? C15_5 C16_5 C29_5 C26_5 0.8(14) . . . . ? C17_5 C16_5 C29_5 C26_5 178.0(13) . . . . ? C15_5 C16_5 C29_5 C28_5 -176.7(13) . . . . ? C17_5 C16_5 C29_5 C28_5 0.5(14) . . . . ? C19_5 C28_5 C29_5 C26_5 -177.1(12) . . . . ? C23_5 C28_5 C29_5 C26_5 0.4(13) . . . . ? C19_5 C28_5 C29_5 C16_5 0.4(13) . . . . ? C23_5 C28_5 C29_5 C16_5 178.0(12) . . . . ? C4_5 C5_5 C30_5 C31_5 0(9) . . . . ? C6_5 C5_5 C30_5 C31_5 -179(100) . . . . ? C37_5 C32_5 C33_5 C34_5 -1.0(18) . . . . ? C31_5 C32_5 C33_5 C34_5 178(2) . . . . ? C32_5 C33_5 C34_5 C35_5 1(2) . . . . ? C33_5 C34_5 C35_5 N36_5 -1(2) . . . . ? C34_5 C35_5 N36_5 C37_5 -1(2) . . . . ? C34_5 C35_5 N36_5 Pd1_1 178.8(18) . . . . ? C35_5 N36_5 C37_5 C32_5 1(2) . . . . ? Pd1_1 N36_5 C37_5 C32_5 -178.3(15) . . . . ? C33_5 C32_5 C37_5 N36_5 0(2) . . . . ? C31_5 C32_5 C37_5 N36_5 -179(2) . . . . ? C45_5 C40_5 C41_5 C42_5 -1.1(16) . . . . ? C39_5 C40_5 C41_5 C42_5 178.4(15) . . . . ? C40_5 C41_5 C42_5 C43_5 1.8(17) . . . . ? C41_5 C42_5 C43_5 N44_5 -1.5(19) . . . . ? C42_5 C43_5 N44_5 C45_5 0.4(18) . . . . ? C42_5 C43_5 N44_5 Pd2_1 179.0(12) . . . . ? C43_5 N44_5 C45_5 C40_5 0.4(18) . . . . ? Pd2_1 N44_5 C45_5 C40_5 -178.2(10) . . . . ? C41_5 C40_5 C45_5 N44_5 -0.1(17) . . . . ? C39_5 C40_5 C45_5 N44_5 -179.5(15) . . . . ? C13_7 N1_7 C2_7 C3_7 -179.2(14) . . . . ? C14_7 N1_7 C2_7 C3_7 -1.2(19) . . . . ? C13_7 N1_7 C2_7 C7_7 -0.3(10) . . . . ? C14_7 N1_7 C2_7 C7_7 177.8(12) . . . . ? N1_7 C2_7 C3_7 C4_7 179.0(14) . . . . ? C7_7 C2_7 C3_7 C4_7 0.2(16) . . . . ? C2_7 C3_7 C4_7 C5_7 0.1(17) . . . . ? C3_7 C4_7 C5_7 C6_7 -0.5(16) . . . . ? C3_7 C4_7 C5_7 C30_7 178.3(15) . . . . ? C4_7 C5_7 C6_7 C7_7 0.5(15) . . . . ? C30_7 C5_7 C6_7 C7_7 -178.2(13) . . . . ? C5_7 C6_7 C7_7 C2_7 -0.2(15) . . . . ? C5_7 C6_7 C7_7 C8_7 -179.6(14) . . . . ? C3_7 C2_7 C7_7 C6_7 -0.1(14) . . . . ? N1_7 C2_7 C7_7 C6_7 -179.2(12) . . . . ? C3_7 C2_7 C7_7 C8_7 179.4(12) . . . . ? N1_7 C2_7 C7_7 C8_7 0.4(10) . . . . ? C6_7 C7_7 C8_7 C9_7 -2(2) . . . . ? C2_7 C7_7 C8_7 C9_7 178.7(14) . . . . ? C6_7 C7_7 C8_7 C13_7 179.2(14) . . . . ? C2_7 C7_7 C8_7 C13_7 -0.3(10) . . . . ? C13_7 C8_7 C9_7 C10_7 0.0(15) . . . . ? C7_7 C8_7 C9_7 C10_7 -178.9(14) . . . . ? C8_7 C9_7 C10_7 C11_7 0.8(16) . . . . ? C8_7 C9_7 C10_7 C38_7 -177.7(14) . . . . ? C9_7 C10_7 C11_7 C12_7 -1.2(17) . . . . ? C38_7 C10_7 C11_7 C12_7 177.3(16) . . . . ? C10_7 C11_7 C12_7 C13_7 0.7(18) . . . . ? C11_7 C12_7 C13_7 N1_7 178.4(14) . . . . ? C11_7 C12_7 C13_7 C8_7 0.1(16) . . . . ? C2_7 N1_7 C13_7 C12_7 -178.3(14) . . . . ? C14_7 N1_7 C13_7 C12_7 3.6(19) . . . . ? C2_7 N1_7 C13_7 C8_7 0.2(11) . . . . ? C14_7 N1_7 C13_7 C8_7 -177.9(12) . . . . ? C9_7 C8_7 C13_7 C12_7 -0.4(14) . . . . ? C7_7 C8_7 C13_7 C12_7 178.7(13) . . . . ? C9_7 C8_7 C13_7 N1_7 -179.1(12) . . . . ? C7_7 C8_7 C13_7 N1_7 0.1(10) . . . . ? C2_7 N1_7 C14_7 C27_7 55.4(17) . . . . ? C13_7 N1_7 C14_7 C27_7 -126.8(14) . . . . ? C2_7 N1_7 C14_7 C15_7 -125.0(13) . . . . ? C13_7 N1_7 C14_7 C15_7 52.8(16) . . . . ? C27_7 C14_7 C15_7 C16_7 0.1(16) . . . . ? N1_7 C14_7 C15_7 C16_7 -179.5(13) . . . . ? C14_7 C15_7 C16_7 C29_7 -0.4(15) . . . . ? C14_7 C15_7 C16_7 C17_7 -177.7(14) . . . . ? C15_7 C16_7 C17_7 C18_7 176.0(14) . . . . ? C29_7 C16_7 C17_7 C18_7 -1.4(16) . . . . ? C16_7 C17_7 C18_7 C19_7 1.1(18) . . . . ? C17_7 C18_7 C19_7 C28_7 0.3(16) . . . . ? C17_7 C18_7 C19_7 C20_7 178.6(15) . . . . ? C28_7 C19_7 C20_7 C21_7 0.4(16) . . . . ? C18_7 C19_7 C20_7 C21_7 -177.9(15) . . . . ? C19_7 C20_7 C21_7 C22_7 -0.7(19) . . . . ? C20_7 C21_7 C22_7 C23_7 -0.3(19) . . . . ? C21_7 C22_7 C23_7 C24_7 -177.7(15) . . . . ? C21_7 C22_7 C23_7 C28_7 1.6(16) . . . . ? C28_7 C23_7 C24_7 C25_7 -1.2(16) . . . . ? C22_7 C23_7 C24_7 C25_7 178.1(14) . . . . ? C23_7 C24_7 C25_7 C26_7 2.7(18) . . . . ? C24_7 C25_7 C26_7 C27_7 179.3(14) . . . . ? C24_7 C25_7 C26_7 C29_7 -1.3(16) . . . . ? C15_7 C14_7 C27_7 C26_7 0.5(16) . . . . ? N1_7 C14_7 C27_7 C26_7 -179.9(13) . . . . ? C29_7 C26_7 C27_7 C14_7 -0.8(16) . . . . ? C25_7 C26_7 C27_7 C14_7 178.6(14) . . . . ? C20_7 C19_7 C28_7 C23_7 1.0(13) . . . . ? C18_7 C19_7 C28_7 C23_7 179.4(13) . . . . ? C20_7 C19_7 C28_7 C29_7 -179.9(12) . . . . ? C18_7 C19_7 C28_7 C29_7 -1.6(13) . . . . ? C24_7 C23_7 C28_7 C19_7 177.4(12) . . . . ? C22_7 C23_7 C28_7 C19_7 -2.0(13) . . . . ? C24_7 C23_7 C28_7 C29_7 -1.7(13) . . . . ? C22_7 C23_7 C28_7 C29_7 179.0(12) . . . . ? C27_7 C26_7 C29_7 C28_7 177.9(12) . . . . ? C25_7 C26_7 C29_7 C28_7 -1.6(13) . . . . ? C27_7 C26_7 C29_7 C16_7 0.5(13) . . . . ? C25_7 C26_7 C29_7 C16_7 -178.9(12) . . . . ? C19_7 C28_7 C29_7 C26_7 -176.0(11) . . . . ? C23_7 C28_7 C29_7 C26_7 3.0(12) . . . . ? C19_7 C28_7 C29_7 C16_7 1.3(12) . . . . ? C23_7 C28_7 C29_7 C16_7 -179.6(11) . . . . ? C15_7 C16_7 C29_7 C26_7 0.0(13) . . . . ? C17_7 C16_7 C29_7 C26_7 177.4(12) . . . . ? C15_7 C16_7 C29_7 C28_7 -177.3(12) . . . . ? C17_7 C16_7 C29_7 C28_7 0.1(13) . . . . ? C37_7 C32_7 C33_7 C34_7 2.2(17) . . . . ? C31_7 C32_7 C33_7 C34_7 -174.8(17) . . . . ? C32_7 C33_7 C34_7 C35_7 0.8(19) . . . . ? C33_7 C34_7 C35_7 N36_7 -3(2) . . . . ? C34_7 C35_7 N36_7 C37_7 2(2) . . . . ? C34_7 C35_7 N36_7 Pd3_6 -179.6(14) . . . . ? C35_7 N36_7 C37_7 C32_7 1(2) . . . . ? Pd3_6 N36_7 C37_7 C32_7 -177.0(12) . . . . ? C33_7 C32_7 C37_7 N36_7 -3.4(17) . . . . ? C31_7 C32_7 C37_7 N36_7 173.5(16) . . . . ? C38_7 C39_7 C40_7 C41_7 176(9) . . . . ? C38_7 C39_7 C40_7 C45_7 -2(10) . . . . ? C45_7 C40_7 C41_7 C42_7 1.7(17) . . . . ? C39_7 C40_7 C41_7 C42_7 -176.3(17) . . . . ? C40_7 C41_7 C42_7 C43_7 0.3(18) . . . . ? C41_7 C42_7 C43_7 N44_7 -2(2) . . . . ? C42_7 C43_7 N44_7 C45_7 1(2) . . . . ? C42_7 C43_7 N44_7 Pd4_6 -169.4(14) . . . . ? C43_7 N44_7 C45_7 C40_7 1.0(19) . . . . ? Pd4_6 N44_7 C45_7 C40_7 171.7(12) . . . . ? C41_7 C40_7 C45_7 N44_7 -2.4(18) . . . . ? C39_7 C40_7 C45_7 N44_7 175.6(16) . . . . ? C13_8 N1_8 C2_8 C3_8 -175.3(16) . . . . ? C14_8 N1_8 C2_8 C3_8 6(2) . . . . ? C13_8 N1_8 C2_8 C7_8 -0.2(11) . . . . ? C14_8 N1_8 C2_8 C7_8 -179.0(16) . . . . ? N1_8 C2_8 C3_8 C4_8 172.4(17) . . . . ? C7_8 C2_8 C3_8 C4_8 -2.2(17) . . . . ? C2_8 C3_8 C4_8 C5_8 1.2(19) . . . . ? C3_8 C4_8 C5_8 C6_8 1.5(17) . . . . ? C3_8 C4_8 C5_8 C30_8 -174.9(17) . . . . ? C4_8 C5_8 C6_8 C7_8 -3.0(16) . . . . ? C30_8 C5_8 C6_8 C7_8 173.4(15) . . . . ? C5_8 C6_8 C7_8 C2_8 2.0(16) . . . . ? C5_8 C6_8 C7_8 C8_8 -171.6(15) . . . . ? C3_8 C2_8 C7_8 C6_8 0.6(15) . . . . ? N1_8 C2_8 C7_8 C6_8 -175.1(14) . . . . ? C3_8 C2_8 C7_8 C8_8 175.7(14) . . . . ? N1_8 C2_8 C7_8 C8_8 0.0(11) . . . . ? C6_8 C7_8 C8_8 C9_8 -5(2) . . . . ? C2_8 C7_8 C8_8 C9_8 -179.2(16) . . . . ? C6_8 C7_8 C8_8 C13_8 174.5(16) . . . . ? C2_8 C7_8 C8_8 C13_8 0.2(11) . . . . ? C13_8 C8_8 C9_8 C10_8 0.8(17) . . . . ? C7_8 C8_8 C9_8 C10_8 -179.8(17) . . . . ? C8_8 C9_8 C10_8 C11_8 0.1(17) . . . . ? C8_8 C9_8 C10_8 C38_8 -178.3(18) . . . . ? C9_8 C10_8 C11_8 C12_8 -0.8(18) . . . . ? C38_8 C10_8 C11_8 C12_8 177(2) . . . . ? C10_8 C11_8 C12_8 C13_8 1(2) . . . . ? C11_8 C12_8 C13_8 N1_8 -180.0(18) . . . . ? C11_8 C12_8 C13_8 C8_8 0.3(18) . . . . ? C2_8 N1_8 C13_8 C12_8 -179.4(16) . . . . ? C14_8 N1_8 C13_8 C12_8 0(2) . . . . ? C2_8 N1_8 C13_8 C8_8 0.4(12) . . . . ? C14_8 N1_8 C13_8 C8_8 179.3(15) . . . . ? C9_8 C8_8 C13_8 C12_8 -1.0(16) . . . . ? C7_8 C8_8 C13_8 C12_8 179.4(15) . . . . ? C9_8 C8_8 C13_8 N1_8 179.2(15) . . . . ? C7_8 C8_8 C13_8 N1_8 -0.4(11) . . . . ? C13_8 N1_8 C14_8 C27_8 -120.3(16) . . . . ? C2_8 N1_8 C14_8 C27_8 58(2) . . . . ? C13_8 N1_8 C14_8 C15_8 55.8(19) . . . . ? C2_8 N1_8 C14_8 C15_8 -125.5(18) . . . . ? C27_8 C14_8 C15_8 C16_8 -0.2(17) . . . . ? N1_8 C14_8 C15_8 C16_8 -176.3(17) . . . . ? C14_8 C15_8 C16_8 C17_8 -177.9(18) . . . . ? C14_8 C15_8 C16_8 C29_8 0.1(18) . . . . ? C15_8 C16_8 C17_8 C18_8 -179.7(18) . . . . ? C29_8 C16_8 C17_8 C18_8 2.3(18) . . . . ? C16_8 C17_8 C18_8 C19_8 -2(2) . . . . ? C17_8 C18_8 C19_8 C20_8 179.4(19) . . . . ? C17_8 C18_8 C19_8 C28_8 -1.3(18) . . . . ? C28_8 C19_8 C20_8 C21_8 -4.2(19) . . . . ? C18_8 C19_8 C20_8 C21_8 175(2) . . . . ? C19_8 C20_8 C21_8 C22_8 2(2) . . . . ? C20_8 C21_8 C22_8 C23_8 2(2) . . . . ? C21_8 C22_8 C23_8 C28_8 -2.0(19) . . . . ? C21_8 C22_8 C23_8 C24_8 176.0(19) . . . . ? C28_8 C23_8 C24_8 C25_8 0.1(18) . . . . ? C22_8 C23_8 C24_8 C25_8 -177.9(18) . . . . ? C23_8 C24_8 C25_8 C26_8 -2(2) . . . . ? C24_8 C25_8 C26_8 C29_8 1.5(18) . . . . ? C24_8 C25_8 C26_8 C27_8 -175.6(17) . . . . ? C15_8 C14_8 C27_8 C26_8 0.0(18) . . . . ? N1_8 C14_8 C27_8 C26_8 176.3(17) . . . . ? C25_8 C26_8 C27_8 C14_8 177.6(17) . . . . ? C29_8 C26_8 C27_8 C14_8 0.4(18) . . . . ? C20_8 C19_8 C28_8 C23_8 3.5(15) . . . . ? C18_8 C19_8 C28_8 C23_8 -175.9(16) . . . . ? C20_8 C19_8 C28_8 C29_8 -176.7(15) . . . . ? C18_8 C19_8 C28_8 C29_8 3.9(15) . . . . ? C22_8 C23_8 C28_8 C19_8 -0.6(16) . . . . ? C24_8 C23_8 C28_8 C19_8 -178.6(16) . . . . ? C22_8 C23_8 C28_8 C29_8 179.7(16) . . . . ? C24_8 C23_8 C28_8 C29_8 1.6(15) . . . . ? C25_8 C26_8 C29_8 C28_8 0.1(15) . . . . ? C27_8 C26_8 C29_8 C28_8 177.4(14) . . . . ? C25_8 C26_8 C29_8 C16_8 -177.8(16) . . . . ? C27_8 C26_8 C29_8 C16_8 -0.5(15) . . . . ? C19_8 C28_8 C29_8 C26_8 178.6(14) . . . . ? C23_8 C28_8 C29_8 C26_8 -1.7(14) . . . . ? C19_8 C28_8 C29_8 C16_8 -3.5(14) . . . . ? C23_8 C28_8 C29_8 C16_8 176.2(14) . . . . ? C15_8 C16_8 C29_8 C26_8 0.3(15) . . . . ? C17_8 C16_8 C29_8 C26_8 178.3(16) . . . . ? C15_8 C16_8 C29_8 C28_8 -177.6(15) . . . . ? C17_8 C16_8 C29_8 C28_8 0.5(15) . . . . ? C37_8 C32_8 C33_8 C34_8 1.4(16) . . . . ? C31_8 C32_8 C33_8 C34_8 -177.9(15) . . . . ? C32_8 C33_8 C34_8 C35_8 -1.5(18) . . . . ? C33_8 C34_8 C35_8 N36_8 0.2(19) . . . . ? C34_8 C35_8 N36_8 C37_8 1.2(19) . . . . ? C34_8 C35_8 N36_8 Pd3_6 -177.4(12) . . . . ? C35_8 N36_8 C37_8 C32_8 -1(2) . . . . ? Pd3_6 N36_8 C37_8 C32_8 177.3(11) . . . . ? C33_8 C32_8 C37_8 N36_8 0.0(17) . . . . ? C31_8 C32_8 C37_8 N36_8 179.3(16) . . . . ? C38_8 C39_8 C40_8 C41_8 162(9) . . . . ? C38_8 C39_8 C40_8 C45_8 -14(10) . . . . ? C45_8 C40_8 C41_8 C42_8 1.6(17) . . . . ? C39_8 C40_8 C41_8 C42_8 -174.1(19) . . . . ? C40_8 C41_8 C42_8 C43_8 -1(2) . . . . ? C41_8 C42_8 C43_8 N44_8 0(2) . . . . ? C42_8 C43_8 N44_8 C45_8 0(2) . . . . ? C42_8 C43_8 N44_8 Pd4_6 -175.5(14) . . . . ? C43_8 N44_8 C45_8 C40_8 1(2) . . . . ? Pd4_6 N44_8 C45_8 C40_8 176.7(13) . . . . ? C41_8 C40_8 C45_8 N44_8 -2.1(19) . . . . ? C39_8 C40_8 C45_8 N44_8 173.6(19) . . . . ? C13_9 N1_9 C2_9 C3_9 179.5(16) . . . . ? C14_9 N1_9 C2_9 C3_9 -4(2) . . . . ? C13_9 N1_9 C2_9 C7_9 -1.2(12) . . . . ? C14_9 N1_9 C2_9 C7_9 174.8(16) . . . . ? N1_9 C2_9 C3_9 C4_9 179.3(17) . . . . ? C7_9 C2_9 C3_9 C4_9 0.1(18) . . . . ? C2_9 C3_9 C4_9 C5_9 0(2) . . . . ? C3_9 C4_9 C5_9 C6_9 -1.2(18) . . . . ? C3_9 C4_9 C5_9 C30_9 177.7(19) . . . . ? C4_9 C5_9 C6_9 C7_9 2.2(17) . . . . ? C30_9 C5_9 C6_9 C7_9 -176.7(17) . . . . ? C5_9 C6_9 C7_9 C2_9 -2.0(16) . . . . ? C5_9 C6_9 C7_9 C8_9 179.5(16) . . . . ? N1_9 C2_9 C7_9 C6_9 -178.5(14) . . . . ? C3_9 C2_9 C7_9 C6_9 0.9(15) . . . . ? N1_9 C2_9 C7_9 C8_9 0.4(11) . . . . ? C3_9 C2_9 C7_9 C8_9 179.8(14) . . . . ? C6_9 C7_9 C8_9 C9_9 -2(2) . . . . ? C2_9 C7_9 C8_9 C9_9 179.6(15) . . . . ? C6_9 C7_9 C8_9 C13_9 179.2(15) . . . . ? C2_9 C7_9 C8_9 C13_9 0.6(10) . . . . ? C13_9 C8_9 C9_9 C10_9 0.9(15) . . . . ? C7_9 C8_9 C9_9 C10_9 -178.0(15) . . . . ? C8_9 C9_9 C10_9 C11_9 -0.4(16) . . . . ? C8_9 C9_9 C10_9 C38_9 -178.2(14) . . . . ? C9_9 C10_9 C11_9 C12_9 0.0(17) . . . . ? C38_9 C10_9 C11_9 C12_9 177.8(15) . . . . ? C10_9 C11_9 C12_9 C13_9 -0.1(18) . . . . ? C11_9 C12_9 C13_9 N1_9 179.9(15) . . . . ? C11_9 C12_9 C13_9 C8_9 0.6(16) . . . . ? C2_9 N1_9 C13_9 C12_9 -177.9(15) . . . . ? C14_9 N1_9 C13_9 C12_9 6(2) . . . . ? C2_9 N1_9 C13_9 C8_9 1.5(11) . . . . ? C14_9 N1_9 C13_9 C8_9 -174.7(14) . . . . ? C9_9 C8_9 C13_9 C12_9 -1.0(14) . . . . ? C7_9 C8_9 C13_9 C12_9 178.2(14) . . . . ? C9_9 C8_9 C13_9 N1_9 179.5(13) . . . . ? C7_9 C8_9 C13_9 N1_9 -1.3(10) . . . . ? C2_9 N1_9 C14_9 C27_9 64.9(19) . . . . ? C13_9 N1_9 C14_9 C27_9 -119.6(16) . . . . ? C2_9 N1_9 C14_9 C15_9 -118.8(17) . . . . ? C13_9 N1_9 C14_9 C15_9 56.7(19) . . . . ? C27_9 C14_9 C15_9 C16_9 0.9(18) . . . . ? N1_9 C14_9 C15_9 C16_9 -175.4(15) . . . . ? C14_9 C15_9 C16_9 C29_9 0.1(18) . . . . ? C14_9 C15_9 C16_9 C17_9 177.1(17) . . . . ? C15_9 C16_9 C17_9 C18_9 -176.6(17) . . . . ? C29_9 C16_9 C17_9 C18_9 0.3(18) . . . . ? C16_9 C17_9 C18_9 C19_9 0(2) . . . . ? C17_9 C18_9 C19_9 C28_9 -0.7(18) . . . . ? C17_9 C18_9 C19_9 C20_9 179.5(17) . . . . ? C28_9 C19_9 C20_9 C21_9 -1.5(19) . . . . ? C18_9 C19_9 C20_9 C21_9 178.3(19) . . . . ? C19_9 C20_9 C21_9 C22_9 1(2) . . . . ? C20_9 C21_9 C22_9 C23_9 1(2) . . . . ? C21_9 C22_9 C23_9 C28_9 -1.7(19) . . . . ? C21_9 C22_9 C23_9 C24_9 178.0(19) . . . . ? C28_9 C23_9 C24_9 C25_9 0.4(18) . . . . ? C22_9 C23_9 C24_9 C25_9 -179.3(17) . . . . ? C23_9 C24_9 C25_9 C26_9 -1(2) . . . . ? C24_9 C25_9 C26_9 C29_9 -0.1(18) . . . . ? C24_9 C25_9 C26_9 C27_9 178.6(17) . . . . ? C15_9 C14_9 C27_9 C26_9 -0.9(17) . . . . ? N1_9 C14_9 C27_9 C26_9 175.4(15) . . . . ? C29_9 C26_9 C27_9 C14_9 -0.1(17) . . . . ? C25_9 C26_9 C27_9 C14_9 -178.8(17) . . . . ? C24_9 C23_9 C28_9 C19_9 -178.5(16) . . . . ? C22_9 C23_9 C28_9 C19_9 1.1(15) . . . . ? C24_9 C23_9 C28_9 C29_9 1.1(15) . . . . ? C22_9 C23_9 C28_9 C29_9 -179.2(14) . . . . ? C20_9 C19_9 C28_9 C23_9 0.4(15) . . . . ? C18_9 C19_9 C28_9 C23_9 -179.4(16) . . . . ? C20_9 C19_9 C28_9 C29_9 -179.2(14) . . . . ? C18_9 C19_9 C28_9 C29_9 1.0(15) . . . . ? C15_9 C16_9 C29_9 C26_9 -1.1(15) . . . . ? C17_9 C16_9 C29_9 C26_9 -178.2(15) . . . . ? C15_9 C16_9 C29_9 C28_9 177.1(14) . . . . ? C17_9 C16_9 C29_9 C28_9 0.0(15) . . . . ? C25_9 C26_9 C29_9 C16_9 179.8(15) . . . . ? C27_9 C26_9 C29_9 C16_9 1.1(15) . . . . ? C25_9 C26_9 C29_9 C28_9 1.6(15) . . . . ? C27_9 C26_9 C29_9 C28_9 -177.1(14) . . . . ? C23_9 C28_9 C29_9 C16_9 179.7(13) . . . . ? C19_9 C28_9 C29_9 C16_9 -0.7(14) . . . . ? C23_9 C28_9 C29_9 C26_9 -2.1(14) . . . . ? C19_9 C28_9 C29_9 C26_9 177.5(13) . . . . ? C37_9 C32_9 C33_9 C34_9 1.2(18) . . . . ? C31_9 C32_9 C33_9 C34_9 -176(2) . . . . ? C32_9 C33_9 C34_9 C35_9 -1(2) . . . . ? C33_9 C34_9 C35_9 N36_9 1(2) . . . . ? C34_9 C35_9 N36_9 C37_9 -1(2) . . . . ? C34_9 C35_9 N36_9 Pd3_6 171.4(16) . . . . ? C35_9 N36_9 C37_9 C32_9 1(2) . . . . ? Pd3_6 N36_9 C37_9 C32_9 -171.5(15) . . . . ? C33_9 C32_9 C37_9 N36_9 -0.9(19) . . . . ? C31_9 C32_9 C37_9 N36_9 177(2) . . . . ? C45_9 C40_9 C41_9 C42_9 0.8(16) . . . . ? C39_9 C40_9 C41_9 C42_9 -177.6(15) . . . . ? C40_9 C41_9 C42_9 C43_9 0.2(18) . . . . ? C41_9 C42_9 C43_9 N44_9 0(2) . . . . ? C42_9 C43_9 N44_9 C45_9 -1(2) . . . . ? C42_9 C43_9 N44_9 Pd4_6 170.7(13) . . . . ? C43_9 N44_9 C45_9 C40_9 1.7(19) . . . . ? Pd4_6 N44_9 C45_9 C40_9 -170.0(12) . . . . ? C41_9 C40_9 C45_9 N44_9 -1.8(17) . . . . ? C39_9 C40_9 C45_9 N44_9 176.5(16) . . . . ? C13_10 N1_10 C2_10 C3_10 179.4(14) . . . . ? C14_10 N1_10 C2_10 C3_10 8(2) . . . . ? C13_10 N1_10 C2_10 C7_10 -0.2(11) . . . . ? C14_10 N1_10 C2_10 C7_10 -171.7(13) . . . . ? N1_10 C2_10 C3_10 C4_10 179.6(15) . . . . ? C7_10 C2_10 C3_10 C4_10 -0.9(16) . . . . ? C2_10 C3_10 C4_10 C5_10 0.0(18) . . . . ? C3_10 C4_10 C5_10 C6_10 0.7(17) . . . . ? C3_10 C4_10 C5_10 C30_10 179.1(16) . . . . ? C4_10 C5_10 C6_10 C7_10 -0.6(16) . . . . ? C30_10 C5_10 C6_10 C7_10 -179.0(15) . . . . ? C5_10 C6_10 C7_10 C2_10 -0.2(15) . . . . ? C5_10 C6_10 C7_10 C8_10 -179.8(15) . . . . ? C3_10 C2_10 C7_10 C6_10 1.0(14) . . . . ? N1_10 C2_10 C7_10 C6_10 -179.4(13) . . . . ? C3_10 C2_10 C7_10 C8_10 -179.3(13) . . . . ? N1_10 C2_10 C7_10 C8_10 0.3(10) . . . . ? C6_10 C7_10 C8_10 C9_10 -3(2) . . . . ? C2_10 C7_10 C8_10 C9_10 177.0(14) . . . . ? C6_10 C7_10 C8_10 C13_10 179.4(14) . . . . ? C2_10 C7_10 C8_10 C13_10 -0.3(10) . . . . ? C13_10 C8_10 C9_10 C10_10 1.1(15) . . . . ? C7_10 C8_10 C9_10 C10_10 -175.9(15) . . . . ? C8_10 C9_10 C10_10 C11_10 -2.5(16) . . . . ? C8_10 C9_10 C10_10 C38_10 174.6(15) . . . . ? C9_10 C10_10 C11_10 C12_10 2.2(17) . . . . ? C38_10 C10_10 C11_10 C12_10 -175.0(16) . . . . ? C10_10 C11_10 C12_10 C13_10 -0.4(18) . . . . ? C2_10 N1_10 C13_10 C12_10 -178.0(14) . . . . ? C14_10 N1_10 C13_10 C12_10 -6.2(19) . . . . ? C2_10 N1_10 C13_10 C8_10 0.1(11) . . . . ? C14_10 N1_10 C13_10 C8_10 171.9(13) . . . . ? C11_10 C12_10 C13_10 N1_10 176.9(15) . . . . ? C11_10 C12_10 C13_10 C8_10 -1.0(16) . . . . ? C9_10 C8_10 C13_10 N1_10 -177.6(13) . . . . ? C7_10 C8_10 C13_10 N1_10 0.1(10) . . . . ? C9_10 C8_10 C13_10 C12_10 0.6(14) . . . . ? C7_10 C8_10 C13_10 C12_10 178.4(13) . . . . ? C2_10 N1_10 C14_10 C15_10 -132.2(14) . . . . ? C13_10 N1_10 C14_10 C15_10 57.5(17) . . . . ? C2_10 N1_10 C14_10 C27_10 53.1(17) . . . . ? C13_10 N1_10 C14_10 C27_10 -117.2(14) . . . . ? C27_10 C14_10 C15_10 C16_10 2.6(16) . . . . ? N1_10 C14_10 C15_10 C16_10 -171.8(13) . . . . ? C14_10 C15_10 C16_10 C29_10 -1.0(15) . . . . ? C14_10 C15_10 C16_10 C17_10 176.1(13) . . . . ? C29_10 C16_10 C17_10 C18_10 0.1(16) . . . . ? C15_10 C16_10 C17_10 C18_10 -177.0(14) . . . . ? C16_10 C17_10 C18_10 C19_10 0.4(18) . . . . ? C17_10 C18_10 C19_10 C20_10 179.0(14) . . . . ? C17_10 C18_10 C19_10 C28_10 -1.0(16) . . . . ? C28_10 C19_10 C20_10 C21_10 0.4(16) . . . . ? C18_10 C19_10 C20_10 C21_10 -179.6(15) . . . . ? C19_10 C20_10 C21_10 C22_10 -1.8(19) . . . . ? C20_10 C21_10 C22_10 C23_10 1.8(19) . . . . ? C21_10 C22_10 C23_10 C24_10 -179.7(14) . . . . ? C21_10 C22_10 C23_10 C28_10 -0.4(16) . . . . ? C22_10 C23_10 C24_10 C25_10 -177.4(13) . . . . ? C28_10 C23_10 C24_10 C25_10 3.3(15) . . . . ? C23_10 C24_10 C25_10 C26_10 -1.4(17) . . . . ? C24_10 C25_10 C26_10 C29_10 -2.2(16) . . . . ? C24_10 C25_10 C26_10 C27_10 177.9(13) . . . . ? C15_10 C14_10 C27_10 C26_10 -1.7(16) . . . . ? N1_10 C14_10 C27_10 C26_10 172.9(12) . . . . ? C29_10 C26_10 C27_10 C14_10 -0.7(15) . . . . ? C25_10 C26_10 C27_10 C14_10 179.2(13) . . . . ? C20_10 C19_10 C28_10 C29_10 -179.0(12) . . . . ? C18_10 C19_10 C28_10 C29_10 1.0(13) . . . . ? C20_10 C19_10 C28_10 C23_10 1.0(13) . . . . ? C18_10 C19_10 C28_10 C23_10 -179.0(12) . . . . ? C22_10 C23_10 C28_10 C19_10 -1.0(13) . . . . ? C24_10 C23_10 C28_10 C19_10 178.4(12) . . . . ? C22_10 C23_10 C28_10 C29_10 179.0(11) . . . . ? C24_10 C23_10 C28_10 C29_10 -1.6(13) . . . . ? C17_10 C16_10 C29_10 C26_10 -178.7(12) . . . . ? C15_10 C16_10 C29_10 C26_10 -1.4(13) . . . . ? C17_10 C16_10 C29_10 C28_10 -0.1(13) . . . . ? C15_10 C16_10 C29_10 C28_10 177.1(11) . . . . ? C27_10 C26_10 C29_10 C16_10 2.3(13) . . . . ? C25_10 C26_10 C29_10 C16_10 -177.7(12) . . . . ? C27_10 C26_10 C29_10 C28_10 -176.3(11) . . . . ? C25_10 C26_10 C29_10 C28_10 3.8(13) . . . . ? C19_10 C28_10 C29_10 C16_10 -0.5(12) . . . . ? C23_10 C28_10 C29_10 C16_10 179.5(10) . . . . ? C19_10 C28_10 C29_10 C26_10 178.1(10) . . . . ? C23_10 C28_10 C29_10 C26_10 -1.9(12) . . . . ? C37_10 C32_10 C33_10 C34_10 0.8(17) . . . . ? C31_10 C32_10 C33_10 C34_10 -178.9(16) . . . . ? C32_10 C33_10 C34_10 C35_10 -1.0(18) . . . . ? C33_10 C34_10 C35_10 N36_10 1(2) . . . . ? C34_10 C35_10 N36_10 C37_10 0(2) . . . . ? C34_10 C35_10 N36_10 Pd3_6 170.4(14) . . . . ? C35_10 N36_10 C37_10 C32_10 0(2) . . . . ? Pd3_6 N36_10 C37_10 C32_10 -171.1(12) . . . . ? C33_10 C32_10 C37_10 N36_10 -0.3(18) . . . . ? C31_10 C32_10 C37_10 N36_10 179.4(17) . . . . ? C9_10 C10_10 C38_10 C39_10 -174(10) . . . . ? C11_10 C10_10 C38_10 C39_10 4(11) . . . . ? C10_10 C38_10 C39_10 C40_10 -132(11) . . . . ? C38_10 C39_10 C40_10 C41_10 167(10) . . . . ? C38_10 C39_10 C40_10 C45_10 -11(10) . . . . ? C45_10 C40_10 C41_10 C42_10 1.0(17) . . . . ? C39_10 C40_10 C41_10 C42_10 -177.1(16) . . . . ? C40_10 C41_10 C42_10 C43_10 -0.7(18) . . . . ? C41_10 C42_10 C43_10 N44_10 0(2) . . . . ? C42_10 C43_10 N44_10 C45_10 0(2) . . . . ? C42_10 C43_10 N44_10 Pd4_6 166.6(13) . . . . ? C43_10 N44_10 C45_10 C40_10 0.4(19) . . . . ? Pd4_6 N44_10 C45_10 C40_10 -166.3(12) . . . . ? C41_10 C40_10 C45_10 N44_10 -0.9(18) . . . . ? C39_10 C40_10 C45_10 N44_10 177.3(17) . . . . ? F5_11 B1_11 F4_11 Pd2_1 -31(6) . . . . ? F2_11 B1_11 F4_11 Pd2_1 -154(3) . . . . ? F3_11 B1_11 F4_11 Pd2_1 93(5) . . . . ? N44_5 Pd2_1 F4_11 B1_11 40(4) . . . . ? N44_2 Pd2_1 F4_11 B1_11 -52(4) . . . . ? N44_3 Pd2_1 F4_11 B1_11 -141(4) . . . . ? N44_4 Pd2_1 F4_11 B1_11 129(4) . . . . ?