# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Makoto Fujita' _publ_contact_author_address ; Department of Applied Chemistry University of Tokyo Graduate School of Engineering Hongo, Bunkyo-ku Tokyo 113-8656 JAPAN ; _publ_contact_author_email MFUJITA@APPCHEM.T.U-TOKYO.AC.JP _publ_section_title ; Crystallographic Observation of a Solution-like Olefin Photodimerization Reaction That Takes Place within the Void of a Self-Assembled Host ; loop_ _publ_author_name 'Kanji Takaoka' 'Masaki Kawano' 'Tomoji Ozeki' 'Makoto Fujita' #==END data_before90K_KEK _database_code_depnum_ccdc_archive 'CCDC 277005' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130 H154.75 N46.25 O98.50 Pd6' _chemical_formula_weight 4579.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 27.3274(5) _cell_length_b 27.5977(5) _cell_length_c 32.1815(7) _cell_angle_alpha 100.8240(10) _cell_angle_beta 91.9530(10) _cell_angle_gamma 107.3730(10) _cell_volume 22645.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 1440 _cell_measurement_theta_min 2 _cell_measurement_theta_max 16 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9290 _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8958 _exptl_absorpt_correction_T_max 0.9833 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.68900 _diffrn_radiation_type synchrotron _diffrn_radiation_source KEK _diffrn_radiation_monochromator Si _diffrn_measurement_device_type CCD _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 351776 _diffrn_reflns_av_R_equivalents 0.0923 _diffrn_reflns_av_sigmaI/netI 0.1916 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 26.95 _reflns_number_total 104975 _reflns_number_gt 38153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku CrystalClear' _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The thermal temperature factors of palladium atoms and triazine ligands were anisotropically refined, and those of other molecules isotropically. Several restraints were applied to cis-amine protection groups of the host. Several restraints and constraints were applied to disordered acenaphtylene on a basis of chemical symmetry of the molecules, and highly disordered nitrate ions and water molecules. The occupancy factors of the disordered guest molecules converge as follows: acenaphtylene (C10G to C21G, C30G to C41G, C50G and C61G, and C70G to C81G) 64%, 63%, 68%, and 74%. Large residual electron density peaks sit palladium atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 104975 _refine_ls_number_parameters 3903 _refine_ls_number_restraints 6785 _refine_ls_R_factor_all 0.1993 _refine_ls_R_factor_gt 0.1019 _refine_ls_wR_factor_ref 0.3282 _refine_ls_wR_factor_gt 0.2853 _refine_ls_goodness_of_fit_ref 0.906 _refine_ls_restrained_S_all 0.948 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1X Pd 0.56734(3) 0.35890(4) 0.06035(3) 0.0910(3) Uani 1 1 d . . . Pd2X Pd 0.67222(2) 0.39676(3) 0.46324(2) 0.04485(17) Uani 1 1 d . . . Pd3X Pd 0.21330(2) 0.39582(3) 0.31024(2) 0.04674(18) Uani 1 1 d . . . Pd4X Pd 0.62024(4) -0.03993(5) 0.19129(5) 0.1349(6) Uani 1 1 d . . . Pd5X Pd 0.16636(4) -0.04667(3) 0.05679(3) 0.0789(3) Uani 1 1 d . . . Pd6X Pd 0.27490(3) 0.00662(3) 0.46549(3) 0.0738(3) Uani 1 1 d . . . N20H N 0.2426(4) -0.0177(4) 0.0551(3) 0.082(3) Uani 1 1 d . . . C20H C 0.2650(5) 0.0281(6) 0.0442(3) 0.098(4) Uani 1 1 d . . . H20H H 0.2423 0.0424 0.0314 0.118 Uiso 1 1 calc R . . C21H C 0.3151(5) 0.0562(6) 0.0488(4) 0.097(4) Uani 1 1 d . . . H21H H 0.3274 0.0898 0.0426 0.116 Uiso 1 1 calc R . . C22H C 0.3465(5) 0.0309(6) 0.0635(4) 0.102(5) Uani 1 1 d . . . C23H C 0.3283(5) -0.0201(5) 0.0728(4) 0.088(4) Uani 1 1 d . . . H23H H 0.3501 -0.0381 0.0817 0.106 Uiso 1 1 calc R . . C24H C 0.2751(5) -0.0397(5) 0.0673(4) 0.079(3) Uani 1 1 d . . . H24H H 0.2605 -0.0733 0.0730 0.095 Uiso 1 1 calc R . . N21H N 0.4220(4) 0.1056(5) 0.0618(3) 0.094(3) Uani 1 1 d . . . N22H N 0.4333(4) 0.0313(5) 0.0894(3) 0.089(3) Uani 1 1 d . . . N23H N 0.5053(4) 0.1058(5) 0.0882(3) 0.093(3) Uani 1 1 d . . . C25H C 0.4060(6) 0.0569(8) 0.0722(4) 0.120(7) Uani 1 1 d . . . C26H C 0.4745(6) 0.1277(7) 0.0711(4) 0.100(5) Uani 1 1 d . . . C27H C 0.4822(6) 0.0584(7) 0.0968(4) 0.096(4) Uani 1 1 d . . . N24H N 0.5788(4) -0.0110(6) 0.1537(4) 0.108(4) Uani 1 1 d . . . C28H C 0.5977(6) 0.0372(6) 0.1418(5) 0.113(6) Uani 1 1 d . . . H28H H 0.6335 0.0552 0.1476 0.136 Uiso 1 1 calc R . . C29H C 0.5687(6) 0.0586(6) 0.1230(4) 0.093(4) Uani 1 1 d . . . H29H H 0.5839 0.0913 0.1158 0.112 Uiso 1 1 calc R . . C30H C 0.5156(6) 0.0339(6) 0.1132(4) 0.093(5) Uani 1 1 d . . . C31H C 0.4966(6) -0.0118(8) 0.1232(4) 0.108(5) Uani 1 1 d . . . H31H H 0.4607 -0.0293 0.1169 0.129 Uiso 1 1 calc R . . C32H C 0.5266(6) -0.0355(5) 0.1425(4) 0.099(5) Uani 1 1 d . . . H32H H 0.5112 -0.0691 0.1481 0.118 Uiso 1 1 calc R . . N25H N 0.5377(4) 0.2822(4) 0.0576(3) 0.089(3) Uani 1 1 d . . . C33H C 0.5672(5) 0.2566(6) 0.0691(4) 0.097(5) Uani 1 1 d . . . H33H H 0.6032 0.2743 0.0743 0.116 Uiso 1 1 calc R . . C34H C 0.5504(5) 0.2052(7) 0.0745(4) 0.107(5) Uani 1 1 d . . . H34H H 0.5726 0.1875 0.0833 0.128 Uiso 1 1 calc R . . C35H C 0.4952(6) 0.1820(6) 0.0650(4) 0.100(5) Uani 1 1 d . . . C36H C 0.4652(6) 0.2076(6) 0.0504(4) 0.104(5) Uani 1 1 d . . . H36H H 0.4293 0.1910 0.0428 0.124 Uiso 1 1 calc R . . C37H C 0.4880(5) 0.2588(6) 0.0467(4) 0.103(5) Uani 1 1 d . . . H37H H 0.4676 0.2771 0.0362 0.124 Uiso 1 1 calc R . . N40H N 0.2083(3) 0.3198(3) 0.3032(2) 0.057(2) Uani 1 1 d . . . C40H C 0.2118(4) 0.2976(4) 0.3369(3) 0.071(3) Uani 1 1 d . . . H40H H 0.2147 0.3177 0.3648 0.085 Uiso 1 1 calc R . . C41H C 0.2112(4) 0.2466(4) 0.3319(3) 0.067(3) Uani 1 1 d . . . H41H H 0.2127 0.2316 0.3560 0.080 Uiso 1 1 calc R . . C42H C 0.2085(4) 0.2183(4) 0.2924(3) 0.058(2) Uani 1 1 d . . . C43H C 0.2048(4) 0.2402(4) 0.2577(3) 0.068(3) Uani 1 1 d . . . H43H H 0.2019 0.2206 0.2296 0.081 Uiso 1 1 calc R . . C44H C 0.2054(4) 0.2912(4) 0.2648(3) 0.063(3) Uani 1 1 d . . . H44H H 0.2037 0.3065 0.2410 0.075 Uiso 1 1 calc R . . N41H N 0.2188(3) 0.1464(3) 0.3205(2) 0.058(2) Uani 1 1 d . . . N42H N 0.2011(4) 0.1360(4) 0.2451(3) 0.081(3) Uani 1 1 d . . . N43H N 0.2107(3) 0.0655(3) 0.2737(3) 0.069(2) Uani 1 1 d . . . C45H C 0.2107(4) 0.1653(4) 0.2866(3) 0.065(3) Uani 1 1 d . . . C46H C 0.2193(4) 0.0965(4) 0.3123(3) 0.055(2) Uani 1 1 d . . . C47H C 0.2022(4) 0.0871(4) 0.2409(3) 0.067(3) Uani 1 1 d . . . N44H N 0.2489(3) 0.0331(3) 0.4167(3) 0.064(2) Uani 1 1 d . . . C48H C 0.2549(4) 0.0860(4) 0.4215(3) 0.070(3) Uani 1 1 d . . . H48H H 0.2663 0.1079 0.4487 0.084 Uiso 1 1 calc R . . C49H C 0.2450(3) 0.1070(4) 0.3890(3) 0.056(2) Uani 1 1 d . . . H49H H 0.2477 0.1427 0.3936 0.067 Uiso 1 1 calc R . . C50H C 0.2308(3) 0.0759(4) 0.3486(3) 0.051(2) Uani 1 1 d . . . C51H C 0.2243(3) 0.0218(4) 0.3429(3) 0.060(3) Uani 1 1 d . . . H51H H 0.2139 -0.0007 0.3158 0.072 Uiso 1 1 calc R . . C52H C 0.2338(4) 0.0033(4) 0.3787(3) 0.066(3) Uani 1 1 d . . . H52H H 0.2291 -0.0328 0.3755 0.079 Uiso 1 1 calc R . . N45H N 0.1785(4) -0.0048(3) 0.1173(3) 0.072(2) Uani 1 1 d . . . C53H C 0.1749(5) 0.0447(4) 0.1239(3) 0.083(4) Uani 1 1 d . . . H53H H 0.1660 0.0580 0.1006 0.100 Uiso 1 1 calc R . . C54H C 0.1838(5) 0.0737(4) 0.1628(4) 0.087(4) Uani 1 1 d . . . H54H H 0.1828 0.1083 0.1666 0.104 Uiso 1 1 calc R . . C55H C 0.1944(5) 0.0555(4) 0.1973(3) 0.077(3) Uani 1 1 d . . . C56H C 0.1951(5) 0.0037(4) 0.1905(4) 0.086(4) Uani 1 1 d . . . H56H H 0.2009 -0.0112 0.2138 0.103 Uiso 1 1 calc R . . C57H C 0.1872(5) -0.0251(4) 0.1492(3) 0.079(3) Uani 1 1 d . . . H57H H 0.1882 -0.0599 0.1441 0.095 Uiso 1 1 calc R . . N60H N 0.6383(3) 0.3197(3) 0.4413(2) 0.0464(17) Uani 1 1 d . . . C60H C 0.5947(3) 0.2955(4) 0.4576(3) 0.060(3) Uani 1 1 d . . . H60H H 0.5834 0.3144 0.4810 0.072 Uiso 1 1 calc R . . C61H C 0.5665(4) 0.2453(4) 0.4417(3) 0.061(3) Uani 1 1 d . . . H61H H 0.5365 0.2290 0.4541 0.074 Uiso 1 1 calc R . . C62H C 0.5832(4) 0.2182(4) 0.4064(3) 0.064(3) Uani 1 1 d . . . C63H C 0.6277(4) 0.2422(4) 0.3900(3) 0.061(3) Uani 1 1 d . . . H63H H 0.6398 0.2239 0.3667 0.073 Uiso 1 1 calc R . . C64H C 0.6547(3) 0.2934(4) 0.4080(3) 0.056(2) Uani 1 1 d . . . H64H H 0.6854 0.3102 0.3966 0.067 Uiso 1 1 calc R . . N61H N 0.5097(3) 0.1429(3) 0.4056(3) 0.068(2) Uani 1 1 d . . . N62H N 0.5708(3) 0.1371(3) 0.3560(3) 0.066(2) Uani 1 1 d . . . N63H N 0.4955(4) 0.0640(3) 0.3559(3) 0.075(3) Uani 1 1 d . . . C65H C 0.5518(4) 0.1627(4) 0.3877(4) 0.068(3) Uani 1 1 d . . . C66H C 0.4815(4) 0.0923(4) 0.3881(4) 0.068(3) Uani 1 1 d . . . C67H C 0.5413(5) 0.0881(4) 0.3411(4) 0.076(3) Uani 1 1 d . . . N64H N 0.3451(3) 0.0299(4) 0.4431(3) 0.074(3) Uani 1 1 d . . . C68H C 0.3748(4) 0.0784(4) 0.4569(4) 0.081(3) Uani 1 1 d . . . H68H H 0.3641 0.0998 0.4791 0.097 Uiso 1 1 calc R . . C69H C 0.4196(4) 0.0989(4) 0.4408(4) 0.080(3) Uani 1 1 d . . . H69H H 0.4410 0.1328 0.4537 0.097 Uiso 1 1 calc R . . C70H C 0.4351(4) 0.0711(4) 0.4057(4) 0.068(3) Uani 1 1 d . . . C71H C 0.4048(5) 0.0207(5) 0.3920(4) 0.085(4) Uani 1 1 d . . . H71H H 0.4147 -0.0007 0.3692 0.102 Uiso 1 1 calc R . . C72H C 0.3597(5) -0.0006(5) 0.4104(4) 0.085(4) Uani 1 1 d . . . H72H H 0.3394 -0.0358 0.4003 0.102 Uiso 1 1 calc R . . N65H N 0.5967(5) 0.0008(5) 0.2423(4) 0.099(4) Uani 1 1 d . . . C73H C 0.5531(7) -0.0201(5) 0.2557(5) 0.097(4) Uani 1 1 d . . . H73H H 0.5343 -0.0549 0.2424 0.116 Uiso 1 1 calc R . . C74H C 0.5312(5) 0.0056(4) 0.2895(4) 0.085(4) Uani 1 1 d . . . H74H H 0.5000 -0.0105 0.3004 0.102 Uiso 1 1 calc R . . C75H C 0.5618(6) 0.0584(4) 0.3049(4) 0.084(4) Uani 1 1 d . . . C76H C 0.6066(5) 0.0788(5) 0.2896(4) 0.084(4) Uani 1 1 d . . . H76H H 0.6269 0.1136 0.3009 0.101 Uiso 1 1 calc R . . C77H C 0.6224(5) 0.0502(5) 0.2590(4) 0.085(4) Uani 1 1 d . . . H77H H 0.6539 0.0656 0.2482 0.102 Uiso 1 1 calc R . . N80H N 0.2906(3) 0.4088(3) 0.3074(2) 0.0499(18) Uani 1 1 d . . . C80H C 0.3226(3) 0.4128(4) 0.3412(3) 0.055(2) Uani 1 1 d . . . H80H H 0.3109 0.4160 0.3687 0.066 Uiso 1 1 calc R . . C81H C 0.3728(3) 0.4122(4) 0.3362(3) 0.057(2) Uani 1 1 d . . . H81H H 0.3953 0.4149 0.3603 0.068 Uiso 1 1 calc R . . C82H C 0.3894(3) 0.4077(4) 0.2970(3) 0.057(2) Uani 1 1 d . . . C83H C 0.3569(3) 0.4048(4) 0.2624(3) 0.065(3) Uani 1 1 d . . . H83H H 0.3681 0.4025 0.2347 0.078 Uiso 1 1 calc R . . C84H C 0.3081(4) 0.4054(4) 0.2692(3) 0.064(3) Uani 1 1 d . . . H84H H 0.2854 0.4033 0.2455 0.077 Uiso 1 1 calc R . . N81H N 0.4733(3) 0.4067(3) 0.3246(2) 0.0536(19) Uani 1 1 d . . . N82H N 0.4532(3) 0.3957(4) 0.2504(3) 0.068(2) Uani 1 1 d . . . N83H N 0.5352(3) 0.3947(4) 0.2764(3) 0.069(2) Uani 1 1 d . . . C85H C 0.4417(3) 0.4021(4) 0.2897(3) 0.057(2) Uani 1 1 d . . . C86H C 0.5010(3) 0.3910(4) 0.2441(3) 0.067(3) Uani 1 1 d . . . C87H C 0.5192(3) 0.4009(4) 0.3153(3) 0.052(2) Uani 1 1 d . . . N84H N 0.6249(3) 0.4056(3) 0.4165(2) 0.0526(19) Uani 1 1 d . . . C88H C 0.6394(3) 0.4056(4) 0.3775(3) 0.053(2) Uani 1 1 d . . . H88H H 0.6736 0.4063 0.3725 0.064 Uiso 1 1 calc R . . C89H C 0.6066(3) 0.4048(4) 0.3451(3) 0.054(2) Uani 1 1 d . . . H89H H 0.6179 0.4048 0.3176 0.065 Uiso 1 1 calc R . . C90H C 0.5569(3) 0.4039(4) 0.3514(3) 0.057(2) Uani 1 1 d . . . C91H C 0.5417(4) 0.4043(4) 0.3929(3) 0.057(2) Uani 1 1 d . . . H91H H 0.5079 0.4041 0.3990 0.069 Uiso 1 1 calc R . . C92H C 0.5765(3) 0.4047(4) 0.4236(3) 0.061(3) Uani 1 1 d . . . H92H H 0.5664 0.4045 0.4515 0.073 Uiso 1 1 calc R . . N85H N 0.5445(3) 0.3691(4) 0.1190(3) 0.076(3) Uani 1 1 d . . . C93H C 0.4986(4) 0.3709(6) 0.1266(3) 0.093(4) Uani 1 1 d . . . H93H H 0.4742 0.3654 0.1031 0.112 Uiso 1 1 calc R . . C94H C 0.4832(4) 0.3806(5) 0.1673(4) 0.083(4) Uani 1 1 d . . . H94H H 0.4505 0.3852 0.1711 0.100 Uiso 1 1 calc R . . C95H C 0.5150(4) 0.3835(5) 0.2009(3) 0.074(3) Uani 1 1 d . . . C96H C 0.5645(4) 0.3780(5) 0.1950(4) 0.086(4) Uani 1 1 d . . . H96H H 0.5876 0.3791 0.2182 0.104 Uiso 1 1 calc R . . C97H C 0.5775(4) 0.3708(5) 0.1530(4) 0.093(4) Uani 1 1 d . . . H97H H 0.6103 0.3669 0.1477 0.112 Uiso 1 1 calc R . . N10X N 0.5903(6) 0.3488(7) -0.0004(4) 0.143(6) Uani 1 1 d . . . N11X N 0.5957(4) 0.4380(5) 0.0645(4) 0.127(5) Uani 1 1 d . . . N20X N 0.7056(3) 0.4763(3) 0.4867(3) 0.066(2) Uani 1 1 d . . . N21X N 0.7191(3) 0.3868(3) 0.5098(2) 0.0539(19) Uani 1 1 d . . . N30X N 0.2179(3) 0.4731(3) 0.3169(2) 0.0525(19) Uani 1 1 d . . . N31X N 0.1352(3) 0.3834(3) 0.3107(3) 0.062(2) Uani 1 1 d . . . N40X N 0.6485(6) -0.0743(7) 0.1313(5) 0.162(6) Uiso 1 1 d . . . N41X N 0.6629(9) -0.0682(9) 0.2302(8) 0.225(9) Uiso 1 1 d . . . N50X N 0.1549(6) -0.0867(6) -0.0067(5) 0.165(7) Uani 1 1 d . . . N51X N 0.0879(4) -0.0775(4) 0.0588(4) 0.110(4) Uani 1 1 d . . . N60X N 0.3009(4) -0.0208(4) 0.5151(3) 0.101(4) Uani 1 1 d . . . N61X N 0.2043(3) -0.0112(4) 0.4906(3) 0.083(3) Uani 1 1 d . . . C10X C 0.6194(10) 0.3942(10) -0.0073(8) 0.202(10) Uiso 1 1 d . . . H10A H 0.6559 0.3980 0.0002 0.242 Uiso 1 1 calc R . . H10B H 0.6152 0.3939 -0.0380 0.242 Uiso 1 1 calc R . . C11X C 0.6093(9) 0.4338(9) 0.0134(7) 0.180(8) Uiso 1 1 d . . . H11A H 0.5796 0.4376 -0.0028 0.216 Uiso 1 1 calc R . . H11B H 0.6391 0.4645 0.0126 0.216 Uiso 1 1 calc R . . C12X C 0.6212(11) 0.3171(11) -0.0029(9) 0.236(13) Uiso 1 1 d . . . H12A H 0.6114 0.2940 0.0172 0.354 Uiso 1 1 calc R . . H12B H 0.6573 0.3385 0.0043 0.354 Uiso 1 1 calc R . . H12C H 0.6168 0.2964 -0.0318 0.354 Uiso 1 1 calc R . . C13X C 0.5460(8) 0.3260(8) -0.0309(7) 0.166(8) Uiso 1 1 d . . . H13A H 0.5568 0.3137 -0.0586 0.249 Uiso 1 1 calc R . . H13B H 0.5288 0.3520 -0.0334 0.249 Uiso 1 1 calc R . . H13C H 0.5220 0.2967 -0.0215 0.249 Uiso 1 1 calc R . . C14X C 0.6465(9) 0.4583(9) 0.0934(8) 0.210(10) Uiso 1 1 d . . . H14A H 0.6649 0.4938 0.0907 0.315 Uiso 1 1 calc R . . H14B H 0.6679 0.4359 0.0850 0.315 Uiso 1 1 calc R . . H14C H 0.6392 0.4582 0.1230 0.315 Uiso 1 1 calc R . . C15X C 0.5579(8) 0.4666(8) 0.0713(7) 0.167(8) Uiso 1 1 d . . . H15A H 0.5498 0.4700 0.1010 0.251 Uiso 1 1 calc R . . H15B H 0.5263 0.4475 0.0525 0.251 Uiso 1 1 calc R . . H15C H 0.5723 0.5011 0.0650 0.251 Uiso 1 1 calc R . . C20X C 0.7359(5) 0.4786(5) 0.5282(4) 0.101(4) Uiso 1 1 d . . . H20A H 0.7644 0.5118 0.5347 0.121 Uiso 1 1 calc R . . H20B H 0.7129 0.4793 0.5512 0.121 Uiso 1 1 calc R . . C21X C 0.7566(5) 0.4384(5) 0.5289(5) 0.100(4) Uiso 1 1 d . . . H21A H 0.7675 0.4389 0.5587 0.120 Uiso 1 1 calc R . . H21B H 0.7875 0.4439 0.5130 0.120 Uiso 1 1 calc R . . C22X C 0.7383(6) 0.4985(6) 0.4579(5) 0.112(5) Uiso 1 1 d . . . H22A H 0.7176 0.5025 0.4341 0.168 Uiso 1 1 calc R . . H22B H 0.7587 0.4758 0.4472 0.168 Uiso 1 1 calc R . . H22C H 0.7615 0.5326 0.4723 0.168 Uiso 1 1 calc R . . C23X C 0.6684(5) 0.5024(5) 0.4954(4) 0.097(4) Uiso 1 1 d . . . H23A H 0.6858 0.5387 0.5092 0.146 Uiso 1 1 calc R . . H23B H 0.6447 0.4856 0.5144 0.146 Uiso 1 1 calc R . . H23C H 0.6490 0.5010 0.4688 0.146 Uiso 1 1 calc R . . C24X C 0.7516(4) 0.3559(4) 0.4928(4) 0.080(3) Uiso 1 1 d . . . H24A H 0.7714 0.3716 0.4713 0.120 Uiso 1 1 calc R . . H24B H 0.7299 0.3206 0.4799 0.120 Uiso 1 1 calc R . . H24C H 0.7753 0.3547 0.5159 0.120 Uiso 1 1 calc R . . C25X C 0.6900(4) 0.3655(4) 0.5435(3) 0.072(3) Uiso 1 1 d . . . H25A H 0.6662 0.3309 0.5314 0.108 Uiso 1 1 calc R . . H25B H 0.6705 0.3884 0.5557 0.108 Uiso 1 1 calc R . . H25C H 0.7140 0.3631 0.5657 0.108 Uiso 1 1 calc R . . C30X C 0.1633(4) 0.4735(4) 0.3087(4) 0.075(3) Uiso 1 1 d D . . H30A H 0.1606 0.5081 0.3215 0.090 Uiso 1 1 calc R . . H30B H 0.1538 0.4668 0.2777 0.090 Uiso 1 1 calc R . . C31X C 0.1279(4) 0.4336(4) 0.3272(3) 0.072(3) Uiso 1 1 d D . . H31A H 0.1347 0.4424 0.3586 0.086 Uiso 1 1 calc R . . H31B H 0.0918 0.4319 0.3198 0.086 Uiso 1 1 calc R . . C32X C 0.2392(4) 0.5002(4) 0.3603(3) 0.072(3) Uiso 1 1 d D . . H32A H 0.2742 0.4985 0.3653 0.107 Uiso 1 1 calc R . . H32B H 0.2174 0.4836 0.3805 0.107 Uiso 1 1 calc R . . H32C H 0.2402 0.5366 0.3643 0.107 Uiso 1 1 calc R . . C33X C 0.2502(4) 0.4999(4) 0.2868(3) 0.075(3) Uiso 1 1 d D . . H33A H 0.2500 0.5360 0.2915 0.112 Uiso 1 1 calc R . . H33B H 0.2362 0.4822 0.2576 0.112 Uiso 1 1 calc R . . H33C H 0.2855 0.4993 0.2916 0.112 Uiso 1 1 calc R . . C34X C 0.1097(4) 0.3444(4) 0.3370(4) 0.084(3) Uiso 1 1 d D . . H34A H 0.1213 0.3591 0.3671 0.126 Uiso 1 1 calc R . . H34B H 0.1190 0.3126 0.3282 0.126 Uiso 1 1 calc R . . H34C H 0.0722 0.3363 0.3326 0.126 Uiso 1 1 calc R . . C35X C 0.1113(5) 0.3591(5) 0.2634(4) 0.094(4) Uiso 1 1 d D . . H35A H 0.0765 0.3616 0.2601 0.141 Uiso 1 1 calc R . . H35B H 0.1099 0.3226 0.2565 0.141 Uiso 1 1 calc R . . H35C H 0.1328 0.3780 0.2442 0.141 Uiso 1 1 calc R . . C40X C 0.6730(12) -0.1056(13) 0.1517(10) 0.310(18) Uiso 1 1 d D . . H40A H 0.6505 -0.1418 0.1415 0.372 Uiso 1 1 calc R . . H40B H 0.7053 -0.1032 0.1379 0.372 Uiso 1 1 calc R . . C41X C 0.6874(13) -0.1020(13) 0.1965(9) 0.316(18) Uiso 1 1 d D . . H41A H 0.7253 -0.0874 0.2018 0.379 Uiso 1 1 calc R . . H41B H 0.6777 -0.1377 0.2019 0.379 Uiso 1 1 calc R . . C42X C 0.5993(7) -0.1188(8) 0.1069(7) 0.183(8) Uiso 1 1 d D . . H42A H 0.5744 -0.1032 0.0970 0.275 Uiso 1 1 calc R . . H42B H 0.5834 -0.1413 0.1262 0.275 Uiso 1 1 calc R . . H42C H 0.6095 -0.1393 0.0825 0.275 Uiso 1 1 calc R . . C43X C 0.6748(7) -0.0426(7) 0.1098(6) 0.147(6) Uiso 1 1 d D . . H43A H 0.7032 -0.0162 0.1285 0.220 Uiso 1 1 calc R . . H43B H 0.6525 -0.0258 0.0977 0.220 Uiso 1 1 calc R . . H43C H 0.6888 -0.0616 0.0869 0.220 Uiso 1 1 calc R . . C44X C 0.6304(10) -0.0973(10) 0.2561(9) 0.260(14) Uiso 1 1 d D . . H44A H 0.5974 -0.1176 0.2397 0.390 Uiso 1 1 calc R . . H44B H 0.6244 -0.0736 0.2808 0.390 Uiso 1 1 calc R . . H44C H 0.6468 -0.1208 0.2658 0.390 Uiso 1 1 calc R . . C45X C 0.7078(9) -0.0203(9) 0.2560(8) 0.232(12) Uiso 1 1 d D . . H45A H 0.6966 -0.0074 0.2834 0.348 Uiso 1 1 calc R . . H45B H 0.7163 0.0073 0.2398 0.348 Uiso 1 1 calc R . . H45C H 0.7382 -0.0310 0.2609 0.348 Uiso 1 1 calc R . . C50X C 0.1079(8) -0.1218(9) -0.0111(8) 0.197(9) Uiso 1 1 d D . . H50A H 0.1113 -0.1534 -0.0026 0.236 Uiso 1 1 calc R . . H50B H 0.0949 -0.1315 -0.0415 0.236 Uiso 1 1 calc R . . C51X C 0.0707(7) -0.1060(7) 0.0125(5) 0.144(6) Uiso 1 1 d D . . H51A H 0.0410 -0.1373 0.0123 0.172 Uiso 1 1 calc R . . H51B H 0.0582 -0.0832 -0.0025 0.172 Uiso 1 1 calc R . . C52X C 0.1603(8) -0.0519(8) -0.0392(7) 0.181(9) Uiso 1 1 d D . . H52A H 0.1419 -0.0725 -0.0665 0.272 Uiso 1 1 calc R . . H52B H 0.1969 -0.0370 -0.0429 0.272 Uiso 1 1 calc R . . H52C H 0.1458 -0.0239 -0.0291 0.272 Uiso 1 1 calc R . . C53X C 0.1945(8) -0.1149(9) -0.0144(8) 0.207(10) Uiso 1 1 d D . . H53A H 0.1773 -0.1524 -0.0200 0.311 Uiso 1 1 calc R . . H53B H 0.2194 -0.1048 0.0108 0.311 Uiso 1 1 calc R . . H53C H 0.2126 -0.1056 -0.0390 0.311 Uiso 1 1 calc R . . C54X C 0.0635(7) -0.0392(7) 0.0697(6) 0.159(7) Uiso 1 1 d D . . H54A H 0.0262 -0.0547 0.0622 0.238 Uiso 1 1 calc R . . H54B H 0.0768 -0.0114 0.0542 0.238 Uiso 1 1 calc R . . H54C H 0.0703 -0.0248 0.1004 0.238 Uiso 1 1 calc R . . C55X C 0.0785(8) -0.1138(7) 0.0917(6) 0.167(7) Uiso 1 1 d D . . H55A H 0.0942 -0.0934 0.1199 0.250 Uiso 1 1 calc R . . H55B H 0.0941 -0.1414 0.0831 0.250 Uiso 1 1 calc R . . H55C H 0.0414 -0.1292 0.0927 0.250 Uiso 1 1 calc R . . C60X C 0.2504(5) -0.0477(6) 0.5329(5) 0.108(4) Uiso 1 1 d . . . H60A H 0.2362 -0.0839 0.5166 0.130 Uiso 1 1 calc R . . H60B H 0.2582 -0.0491 0.5628 0.130 Uiso 1 1 calc R . . C61X C 0.2124(6) -0.0221(6) 0.5310(5) 0.122(5) Uiso 1 1 d . . . H61A H 0.1795 -0.0442 0.5384 0.146 Uiso 1 1 calc R . . H61B H 0.2232 0.0108 0.5524 0.146 Uiso 1 1 calc R . . C62X C 0.3268(6) -0.0594(6) 0.4988(5) 0.122(5) Uiso 1 1 d . . . H62A H 0.3592 -0.0421 0.4880 0.182 Uiso 1 1 calc R . . H62B H 0.3044 -0.0859 0.4757 0.182 Uiso 1 1 calc R . . H62C H 0.3341 -0.0758 0.5217 0.182 Uiso 1 1 calc R . . C63X C 0.3341(6) 0.0210(6) 0.5455(5) 0.127(5) Uiso 1 1 d . . . H63A H 0.3411 0.0088 0.5710 0.191 Uiso 1 1 calc R . . H63B H 0.3177 0.0482 0.5529 0.191 Uiso 1 1 calc R . . H63C H 0.3666 0.0352 0.5335 0.191 Uiso 1 1 calc R . . C64X C 0.1665(6) -0.0550(6) 0.4634(5) 0.123(5) Uiso 1 1 d . . . H64A H 0.1838 -0.0787 0.4486 0.185 Uiso 1 1 calc R . . H64B H 0.1488 -0.0427 0.4426 0.185 Uiso 1 1 calc R . . H64C H 0.1414 -0.0733 0.4807 0.185 Uiso 1 1 calc R . . C65X C 0.1821(6) 0.0303(6) 0.4961(5) 0.128(5) Uiso 1 1 d . . . H65A H 0.1515 0.0214 0.5115 0.193 Uiso 1 1 calc R . . H65B H 0.1724 0.0359 0.4682 0.193 Uiso 1 1 calc R . . H65C H 0.2074 0.0621 0.5123 0.193 Uiso 1 1 calc R . . Pd1Y Pd 1.25475(3) 0.71863(3) 0.17812(2) 0.04846(18) Uani 1 1 d . . . Pd2Y Pd 0.60625(3) 0.62678(3) 0.36103(3) 0.0533(2) Uani 1 1 d . . . Pd3Y Pd 1.05325(3) 0.65423(3) 0.53861(2) 0.04529(17) Uani 1 1 d . . . Pd4Y Pd 1.00801(2) 1.02587(2) 0.35789(2) 0.04104(16) Uani 1 1 d . . . Pd5Y Pd 0.85197(2) 0.31758(3) 0.17980(2) 0.04613(17) Uani 1 1 d . . . Pd6Y Pd 0.81117(3) 0.68717(3) 0.00202(2) 0.04741(18) Uani 1 1 d . . . N20L N 0.8501(3) 0.3757(3) 0.2283(2) 0.0463(17) Uani 1 1 d . . . C20L C 0.8884(3) 0.3980(3) 0.2596(3) 0.047(2) Uani 1 1 d . . . H20L H 0.9178 0.3863 0.2587 0.056 Uiso 1 1 calc R . . C21L C 0.8874(3) 0.4358(3) 0.2920(3) 0.049(2) Uani 1 1 d . . . H21L H 0.9154 0.4503 0.3135 0.059 Uiso 1 1 calc R . . C22L C 0.8450(3) 0.4538(3) 0.2941(3) 0.051(2) Uani 1 1 d . . . C23L C 0.8041(4) 0.4307(4) 0.2622(3) 0.067(3) Uani 1 1 d . . . H23L H 0.7739 0.4410 0.2630 0.080 Uiso 1 1 calc R . . C24L C 0.8089(3) 0.3923(4) 0.2293(3) 0.059(2) Uani 1 1 d . . . H24L H 0.7820 0.3773 0.2069 0.071 Uiso 1 1 calc R . . N21L N 0.7959(3) 0.5050(3) 0.3305(2) 0.0538(19) Uani 1 1 d . . . N22L N 0.8793(3) 0.5142(3) 0.3608(2) 0.059(2) Uani 1 1 d . . . N23L N 0.8296(3) 0.5634(3) 0.3972(2) 0.0559(19) Uani 1 1 d . . . C25L C 0.8395(3) 0.4936(3) 0.3306(3) 0.050(2) Uani 1 1 d . . . C26L C 0.8721(3) 0.5485(4) 0.3933(3) 0.056(2) Uani 1 1 d . . . C27L C 0.7934(3) 0.5407(4) 0.3647(3) 0.053(2) Uani 1 1 d . . . N24L N 0.6618(3) 0.5926(3) 0.3650(2) 0.0483(18) Uani 1 1 d . . . C28L C 0.6639(3) 0.5524(3) 0.3354(3) 0.048(2) Uani 1 1 d . . . H28L H 0.6356 0.5358 0.3143 0.057 Uiso 1 1 calc R . . C29L C 0.7052(3) 0.5347(3) 0.3344(3) 0.049(2) Uani 1 1 d . . . H29L H 0.7061 0.5069 0.3123 0.059 Uiso 1 1 calc R . . C30L C 0.7467(3) 0.5575(3) 0.3661(3) 0.045(2) Uani 1 1 d . . . C31L C 0.7440(4) 0.5970(4) 0.3969(3) 0.053(2) Uani 1 1 d . . . H31L H 0.7713 0.6133 0.4188 0.064 Uiso 1 1 calc R . . C32L C 0.7012(4) 0.6133(4) 0.3960(3) 0.056(2) Uani 1 1 d . . . H32L H 0.6992 0.6404 0.4183 0.068 Uiso 1 1 calc R . . N25L N 0.9922(3) 0.6173(3) 0.4931(2) 0.0513(18) Uani 1 1 d . . . C33L C 0.9977(3) 0.5831(3) 0.4582(3) 0.053(2) Uani 1 1 d . . . H33L H 1.0292 0.5751 0.4566 0.063 Uiso 1 1 calc R . . C34L C 0.9607(4) 0.5608(4) 0.4266(3) 0.056(2) Uani 1 1 d . . . H34L H 0.9659 0.5374 0.4027 0.068 Uiso 1 1 calc R . . C35L C 0.9138(4) 0.5720(4) 0.4287(3) 0.059(2) Uani 1 1 d . . . C36L C 0.9087(4) 0.6070(4) 0.4638(3) 0.069(3) Uani 1 1 d . . . H36L H 0.8778 0.6160 0.4664 0.083 Uiso 1 1 calc R . . C37L C 0.9488(4) 0.6283(4) 0.4945(3) 0.063(3) Uani 1 1 d . . . H37L H 0.9452 0.6526 0.5184 0.075 Uiso 1 1 calc R . . N40L N 0.6549(3) 0.6712(3) 0.3263(2) 0.0493(18) Uani 1 1 d . . . C40L C 0.6560(4) 0.6550(4) 0.2845(3) 0.059(3) Uani 1 1 d . . . H40L H 0.6301 0.6246 0.2699 0.071 Uiso 1 1 calc R . . C41L C 0.6926(4) 0.6806(4) 0.2624(3) 0.060(3) Uani 1 1 d . . . H41L H 0.6923 0.6676 0.2329 0.071 Uiso 1 1 calc R . . C42L C 0.7308(3) 0.7257(3) 0.2823(3) 0.053(2) Uani 1 1 d . . . C43L C 0.7283(3) 0.7433(3) 0.3249(3) 0.055(2) Uani 1 1 d . . . H43L H 0.7526 0.7747 0.3400 0.066 Uiso 1 1 calc R . . C44L C 0.6898(4) 0.7145(4) 0.3458(3) 0.060(3) Uani 1 1 d . . . H44L H 0.6888 0.7266 0.3753 0.072 Uiso 1 1 calc R . . N41L N 0.8060(3) 0.7980(3) 0.2814(2) 0.063(2) Uani 1 1 d . . . N42L N 0.7712(3) 0.7346(3) 0.2179(2) 0.061(2) Uani 1 1 d . . . N43L N 0.8448(3) 0.8066(3) 0.2169(2) 0.064(2) Uani 1 1 d . . . C45L C 0.7709(4) 0.7535(4) 0.2600(3) 0.060(3) Uani 1 1 d . . . C46L C 0.8090(4) 0.7623(4) 0.1988(3) 0.058(3) Uani 1 1 d . . . C47L C 0.8413(4) 0.8215(4) 0.2587(3) 0.062(3) Uani 1 1 d . . . N44L N 0.8099(3) 0.7117(3) 0.0658(2) 0.0534(19) Uani 1 1 d . . . C48L C 0.7746(4) 0.6844(4) 0.0870(3) 0.064(3) Uani 1 1 d . . . H48L H 0.7498 0.6535 0.0718 0.077 Uiso 1 1 calc R . . C49L C 0.7727(4) 0.6988(4) 0.1297(3) 0.066(3) Uani 1 1 d . . . H49L H 0.7471 0.6785 0.1442 0.079 Uiso 1 1 calc R . . C50L C 0.8103(4) 0.7454(4) 0.1519(3) 0.060(3) Uani 1 1 d . . . C51L C 0.8484(4) 0.7707(4) 0.1306(3) 0.059(3) Uani 1 1 d . . . H51L H 0.8757 0.7997 0.1455 0.071 Uiso 1 1 calc R . . C52L C 0.8473(4) 0.7543(4) 0.0871(3) 0.063(3) Uani 1 1 d . . . H52L H 0.8732 0.7731 0.0721 0.075 Uiso 1 1 calc R . . N45L N 0.9511(3) 0.9642(3) 0.3243(2) 0.0479(18) Uani 1 1 d . . . C53L C 0.9529(4) 0.9471(3) 0.2819(3) 0.056(2) Uani 1 1 d . . . H53L H 0.9785 0.9665 0.2670 0.067 Uiso 1 1 calc R . . C54L C 0.9169(4) 0.9009(4) 0.2607(3) 0.065(3) Uani 1 1 d . . . H54L H 0.9182 0.8891 0.2312 0.078 Uiso 1 1 calc R . . C55L C 0.8797(4) 0.8722(4) 0.2812(3) 0.061(3) Uani 1 1 d . . . C56L C 0.8787(3) 0.8900(4) 0.3245(3) 0.062(3) Uani 1 1 d . . . H56L H 0.8538 0.8708 0.3400 0.074 Uiso 1 1 calc R . . C57L C 0.9149(3) 0.9364(4) 0.3444(3) 0.056(2) Uani 1 1 d . . . H57L H 0.9138 0.9488 0.3738 0.067 Uiso 1 1 calc R . . N60L N 0.8888(3) 0.3750(3) 0.1494(2) 0.0467(17) Uani 1 1 d . . . C60L C 0.8613(4) 0.3941(4) 0.1253(3) 0.056(2) Uani 1 1 d . . . H60L H 0.8253 0.3774 0.1192 0.067 Uiso 1 1 calc R . . C61L C 0.8848(3) 0.4382(4) 0.1090(3) 0.058(2) Uani 1 1 d . . . H61L H 0.8650 0.4511 0.0917 0.070 Uiso 1 1 calc R . . C62L C 0.9366(3) 0.4624(3) 0.1182(3) 0.048(2) Uani 1 1 d . . . C63L C 0.9646(3) 0.4414(3) 0.1431(3) 0.049(2) Uani 1 1 d . . . H63L H 1.0006 0.4576 0.1502 0.058 Uiso 1 1 calc R . . C64L C 0.9401(3) 0.3978(4) 0.1572(3) 0.053(2) Uani 1 1 d . . . H64L H 0.9597 0.3830 0.1730 0.064 Uiso 1 1 calc R . . N61L N 1.0109(3) 0.5365(3) 0.1183(2) 0.0504(18) Uani 1 1 d . . . N62L N 1.0024(3) 0.6035(3) 0.0849(2) 0.0524(19) Uani 1 1 d . . . N63L N 0.9304(3) 0.5293(3) 0.0837(2) 0.0484(18) Uani 1 1 d . . . C65L C 0.9602(4) 0.5113(3) 0.1050(3) 0.050(2) Uani 1 1 d . . . C66L C 0.9530(4) 0.5768(4) 0.0735(3) 0.049(2) Uani 1 1 d . . . C67L C 1.0302(3) 0.5811(3) 0.1063(3) 0.047(2) Uani 1 1 d . . . N64L N 0.8578(3) 0.6475(3) 0.0186(2) 0.0520(19) Uani 1 1 d . . . C68L C 0.8392(4) 0.6002(4) 0.0259(3) 0.059(3) Uani 1 1 d . . . H68L H 0.8034 0.5825 0.0187 0.071 Uiso 1 1 calc R . . C69L C 0.8681(4) 0.5757(4) 0.0430(3) 0.054(2) Uani 1 1 d . . . H69L H 0.8525 0.5424 0.0490 0.065 Uiso 1 1 calc R . . C70L C 0.9208(4) 0.5993(4) 0.0517(3) 0.051(2) Uani 1 1 d . . . C71L C 0.9408(4) 0.6481(4) 0.0434(3) 0.056(2) Uani 1 1 d . . . H71L H 0.9766 0.6661 0.0495 0.067 Uiso 1 1 calc R . . C72L C 0.9090(4) 0.6705(4) 0.0261(3) 0.057(2) Uani 1 1 d . . . H72L H 0.9235 0.7035 0.0193 0.068 Uiso 1 1 calc R . . N65L N 1.1846(3) 0.6719(3) 0.1500(2) 0.0478(18) Uani 1 1 d . . . C73L C 1.1552(4) 0.6889(4) 0.1260(3) 0.056(2) Uani 1 1 d . . . H73L H 1.1693 0.7218 0.1189 0.067 Uiso 1 1 calc R . . C74L C 1.1045(4) 0.6600(4) 0.1110(3) 0.058(2) Uani 1 1 d . . . H74L H 1.0840 0.6736 0.0949 0.070 Uiso 1 1 calc R . . C75L C 1.0844(3) 0.6111(3) 0.1200(3) 0.048(2) Uani 1 1 d . . . C76L C 1.1156(3) 0.5938(4) 0.1434(3) 0.055(2) Uani 1 1 d . . . H76L H 1.1029 0.5601 0.1494 0.066 Uiso 1 1 calc R . . C77L C 1.1645(3) 0.6236(3) 0.1582(3) 0.049(2) Uani 1 1 d . . . H77L H 1.1851 0.6104 0.1747 0.059 Uiso 1 1 calc R . . N80L N 1.0449(3) 0.9727(3) 0.3639(2) 0.0437(17) Uani 1 1 d . . . C80L C 1.0343(3) 0.9452(3) 0.3947(3) 0.044(2) Uani 1 1 d . . . H80L H 1.0130 0.9540 0.4157 0.053 Uiso 1 1 calc R . . C81L C 1.0530(3) 0.9053(3) 0.3968(2) 0.0418(19) Uani 1 1 d . . . H81L H 1.0457 0.8870 0.4192 0.050 Uiso 1 1 calc R . . C82L C 1.0835(3) 0.8913(3) 0.3649(3) 0.044(2) Uani 1 1 d . . . C83L C 1.0949(3) 0.9204(3) 0.3345(3) 0.045(2) Uani 1 1 d . . . H83L H 1.1166 0.9128 0.3134 0.054 Uiso 1 1 calc R . . C84L C 1.0753(3) 0.9604(3) 0.3344(3) 0.047(2) Uani 1 1 d . . . H84L H 1.0833 0.9800 0.3128 0.056 Uiso 1 1 calc R . . N81L N 1.0950(3) 0.8238(3) 0.3991(2) 0.0469(17) Uani 1 1 d . . . N82L N 1.1271(3) 0.8322(3) 0.3322(2) 0.0466(17) Uani 1 1 d . . . N83L N 1.1363(3) 0.7654(3) 0.3659(2) 0.0471(17) Uani 1 1 d . . . C85L C 1.1030(3) 0.8470(3) 0.3656(3) 0.047(2) Uani 1 1 d . . . C86L C 1.1125(3) 0.7833(3) 0.3964(3) 0.047(2) Uani 1 1 d . . . C87L C 1.1427(3) 0.7908(3) 0.3339(3) 0.045(2) Uani 1 1 d . . . N84L N 1.0802(3) 0.7018(3) 0.4973(2) 0.0456(17) Uani 1 1 d . . . C88L C 1.0639(4) 0.7437(4) 0.4970(3) 0.054(2) Uani 1 1 d . . . H88L H 1.0448 0.7543 0.5190 0.064 Uiso 1 1 calc R . . C89L C 1.0748(4) 0.7709(4) 0.4651(3) 0.054(2) Uani 1 1 d . . . H89L H 1.0632 0.8001 0.4651 0.065 Uiso 1 1 calc R . . C90L C 1.1028(3) 0.7557(4) 0.4327(3) 0.051(2) Uani 1 1 d . . . C91L C 1.1195(3) 0.7139(4) 0.4333(3) 0.052(2) Uani 1 1 d . . . H91L H 1.1386 0.7029 0.4114 0.063 Uiso 1 1 calc R . . C92L C 1.1081(3) 0.6874(4) 0.4671(3) 0.051(2) Uani 1 1 d . . . H92L H 1.1205 0.6589 0.4682 0.061 Uiso 1 1 calc R . . N85L N 1.2186(3) 0.7411(3) 0.2293(2) 0.0522(19) Uani 1 1 d . . . C93L C 1.2144(4) 0.7176(3) 0.2633(3) 0.055(2) Uani 1 1 d . . . H93L H 1.2282 0.6898 0.2630 0.066 Uiso 1 1 calc R . . C94L C 1.1908(4) 0.7335(4) 0.2976(3) 0.055(2) Uani 1 1 d . . . H94L H 1.1892 0.7177 0.3215 0.066 Uiso 1 1 calc R . . C95L C 1.1692(3) 0.7729(3) 0.2969(3) 0.050(2) Uani 1 1 d . . . C96L C 1.1730(4) 0.7958(4) 0.2626(3) 0.055(2) Uani 1 1 d . . . H96L H 1.1579 0.8225 0.2617 0.066 Uiso 1 1 calc R . . C97L C 1.1984(4) 0.7801(3) 0.2297(3) 0.053(2) Uani 1 1 d . . . H97L H 1.2021 0.7971 0.2064 0.064 Uiso 1 1 calc R . . N10Y N 1.2926(3) 0.6988(3) 0.1264(3) 0.065(2) Uani 1 1 d . . . N11Y N 1.3256(3) 0.7662(3) 0.2053(3) 0.067(2) Uani 1 1 d . . . N20Y N 0.5596(3) 0.5827(3) 0.3981(3) 0.081(3) Uani 1 1 d . . . N21Y N 0.5499(3) 0.6621(3) 0.3571(4) 0.080(3) Uani 1 1 d . . . N30Y N 1.0262(3) 0.6043(3) 0.5790(2) 0.0503(18) Uani 1 1 d . . . N31Y N 1.1135(3) 0.6916(3) 0.5850(2) 0.0476(17) Uani 1 1 d . . . N40Y N 1.0646(3) 1.0877(3) 0.3941(2) 0.0496(18) Uani 1 1 d . . . N41Y N 0.9702(3) 1.0788(3) 0.3510(3) 0.060(2) Uani 1 1 d . . . N50Y N 0.8531(3) 0.2583(3) 0.1307(3) 0.071(2) Uani 1 1 d . . . N51Y N 0.8149(3) 0.2599(3) 0.2104(3) 0.060(2) Uani 1 1 d . . . N60Y N 0.8125(3) 0.6621(3) -0.0618(2) 0.063(2) Uani 1 1 d . . . N61Y N 0.7641(3) 0.7282(3) -0.0145(2) 0.061(2) Uani 1 1 d . . . C10Y C 1.3451(6) 0.7303(6) 0.1376(5) 0.110(5) Uiso 1 1 d . . . H10C H 1.3667 0.7073 0.1305 0.132 Uiso 1 1 calc R . . H10D H 1.3529 0.7553 0.1185 0.132 Uiso 1 1 calc R . . C11Y C 1.3610(6) 0.7566(7) 0.1760(6) 0.132(6) Uiso 1 1 d . . . H11C H 1.3847 0.7908 0.1737 0.158 Uiso 1 1 calc R . . H11D H 1.3819 0.7387 0.1891 0.158 Uiso 1 1 calc R . . C12Y C 1.2899(5) 0.6447(5) 0.1192(5) 0.107(4) Uiso 1 1 d . . . H12D H 1.3121 0.6377 0.0970 0.160 Uiso 1 1 calc R . . H12E H 1.2543 0.6230 0.1101 0.160 Uiso 1 1 calc R . . H12F H 1.3016 0.6369 0.1455 0.160 Uiso 1 1 calc R . . C13Y C 1.2710(5) 0.7111(5) 0.0874(4) 0.107(4) Uiso 1 1 d . . . H13D H 1.2681 0.7462 0.0943 0.160 Uiso 1 1 calc R . . H13E H 1.2369 0.6861 0.0777 0.160 Uiso 1 1 calc R . . H13F H 1.2940 0.7091 0.0649 0.160 Uiso 1 1 calc R . . C14Y C 1.3392(7) 0.7589(7) 0.2472(6) 0.140(6) Uiso 1 1 d . . . H14D H 1.3697 0.7874 0.2607 0.211 Uiso 1 1 calc R . . H14E H 1.3466 0.7258 0.2444 0.211 Uiso 1 1 calc R . . H14F H 1.3104 0.7583 0.2646 0.211 Uiso 1 1 calc R . . C15Y C 1.3292(6) 0.8225(6) 0.2078(5) 0.128(5) Uiso 1 1 d . . . H15D H 1.3562 0.8447 0.2300 0.192 Uiso 1 1 calc R . . H15E H 1.2961 0.8275 0.2146 0.192 Uiso 1 1 calc R . . H15F H 1.3375 0.8319 0.1804 0.192 Uiso 1 1 calc R . . C20Y C 0.5114(6) 0.5942(6) 0.3969(5) 0.123(5) Uiso 1 1 d . . . H20C H 0.4862 0.5651 0.3770 0.148 Uiso 1 1 calc R . . H20D H 0.4991 0.5941 0.4255 0.148 Uiso 1 1 calc R . . C21Y C 0.5097(7) 0.6368(7) 0.3865(6) 0.136(6) Uiso 1 1 d . . . H21C H 0.5133 0.6629 0.4131 0.164 Uiso 1 1 calc R . . H21D H 0.4749 0.6301 0.3723 0.164 Uiso 1 1 calc R . . C22Y C 0.5471(7) 0.5285(7) 0.3797(6) 0.142(6) Uiso 1 1 d . . . H22D H 0.5780 0.5177 0.3819 0.213 Uiso 1 1 calc R . . H22E H 0.5343 0.5222 0.3498 0.213 Uiso 1 1 calc R . . H22F H 0.5205 0.5086 0.3950 0.213 Uiso 1 1 calc R . . C23Y C 0.5814(6) 0.5963(6) 0.4431(5) 0.116(5) Uiso 1 1 d . . . H23D H 0.5601 0.5719 0.4588 0.174 Uiso 1 1 calc R . . H23E H 0.5818 0.6317 0.4557 0.174 Uiso 1 1 calc R . . H23F H 0.6166 0.5943 0.4446 0.174 Uiso 1 1 calc R . . C24Y C 0.5293(7) 0.6548(7) 0.3158(6) 0.133(6) Uiso 1 1 d . . . H24D H 0.4972 0.6637 0.3159 0.199 Uiso 1 1 calc R . . H24E H 0.5222 0.6184 0.3016 0.199 Uiso 1 1 calc R . . H24F H 0.5539 0.6771 0.3005 0.199 Uiso 1 1 calc R . . C25Y C 0.5682(5) 0.7170(5) 0.3743(4) 0.090(4) Uiso 1 1 d . . . H25D H 0.5895 0.7346 0.3543 0.135 Uiso 1 1 calc R . . H25E H 0.5889 0.7237 0.4014 0.135 Uiso 1 1 calc R . . H25F H 0.5388 0.7302 0.3788 0.135 Uiso 1 1 calc R . . C30Y C 1.0712(4) 0.6128(4) 0.6103(3) 0.059(2) Uiso 1 1 d . . . H30C H 1.0590 0.5992 0.6357 0.071 Uiso 1 1 calc R . . H30D H 1.0943 0.5938 0.5975 0.071 Uiso 1 1 calc R . . C31Y C 1.0997(4) 0.6684(4) 0.6230(3) 0.063(3) Uiso 1 1 d . . . H31C H 1.1316 0.6732 0.6410 0.075 Uiso 1 1 calc R . . H31D H 1.0784 0.6865 0.6399 0.075 Uiso 1 1 calc R . . C32Y C 0.9827(3) 0.6149(4) 0.6005(3) 0.057(2) Uiso 1 1 d . . . H32D H 0.9545 0.6110 0.5792 0.086 Uiso 1 1 calc R . . H32E H 0.9939 0.6505 0.6174 0.086 Uiso 1 1 calc R . . H32F H 0.9708 0.5904 0.6192 0.086 Uiso 1 1 calc R . . C33Y C 1.0088(4) 0.5488(4) 0.5566(3) 0.072(3) Uiso 1 1 d . . . H33D H 1.0034 0.5266 0.5776 0.107 Uiso 1 1 calc R . . H33E H 1.0352 0.5419 0.5386 0.107 Uiso 1 1 calc R . . H33F H 0.9765 0.5413 0.5390 0.107 Uiso 1 1 calc R . . C34Y C 1.1226(4) 0.7482(4) 0.5957(4) 0.079(3) Uiso 1 1 d . . . H34D H 1.0901 0.7550 0.6017 0.119 Uiso 1 1 calc R . . H34E H 1.1360 0.7635 0.5717 0.119 Uiso 1 1 calc R . . H34F H 1.1476 0.7636 0.6208 0.119 Uiso 1 1 calc R . . C35Y C 1.1616(4) 0.6804(4) 0.5693(3) 0.067(3) Uiso 1 1 d . . . H35D H 1.1743 0.7006 0.5477 0.101 Uiso 1 1 calc R . . H35E H 1.1533 0.6433 0.5569 0.101 Uiso 1 1 calc R . . H35F H 1.1882 0.6900 0.5932 0.101 Uiso 1 1 calc R . . C40Y C 1.0534(4) 1.1353(4) 0.3854(4) 0.073(3) Uiso 1 1 d . . . H40C H 1.0710 1.1655 0.4085 0.088 Uiso 1 1 calc R . . H40D H 1.0667 1.1428 0.3584 0.088 Uiso 1 1 calc R . . C41Y C 0.9978(4) 1.1269(5) 0.3829(4) 0.086(3) Uiso 1 1 d . . . H41C H 0.9904 1.1570 0.3747 0.103 Uiso 1 1 calc R . . H41D H 0.9853 1.1238 0.4111 0.103 Uiso 1 1 calc R . . C42Y C 1.0631(4) 1.0846(4) 0.4405(3) 0.063(3) Uiso 1 1 d . . . H42D H 1.0890 1.1152 0.4578 0.095 Uiso 1 1 calc R . . H42E H 1.0706 1.0532 0.4447 0.095 Uiso 1 1 calc R . . H42F H 1.0288 1.0835 0.4492 0.095 Uiso 1 1 calc R . . C43Y C 1.1187(4) 1.0908(4) 0.3821(3) 0.062(3) Uiso 1 1 d . . . H43D H 1.1415 1.1266 0.3915 0.093 Uiso 1 1 calc R . . H43E H 1.1178 1.0803 0.3512 0.093 Uiso 1 1 calc R . . H43F H 1.1316 1.0676 0.3958 0.093 Uiso 1 1 calc R . . C44Y C 0.9157(4) 1.0643(4) 0.3610(3) 0.069(3) Uiso 1 1 d . . . H44D H 0.9014 1.0922 0.3581 0.104 Uiso 1 1 calc R . . H44E H 0.9141 1.0587 0.3902 0.104 Uiso 1 1 calc R . . H44F H 0.8957 1.0323 0.3412 0.104 Uiso 1 1 calc R . . C45Y C 0.9703(5) 1.0875(5) 0.3067(4) 0.086(3) Uiso 1 1 d . . . H45D H 0.9464 1.0571 0.2877 0.129 Uiso 1 1 calc R . . H45E H 1.0051 1.0931 0.2977 0.129 Uiso 1 1 calc R . . H45F H 0.9596 1.1181 0.3056 0.129 Uiso 1 1 calc R . . C50Y C 0.8210(5) 0.2104(5) 0.1409(4) 0.089(4) Uiso 1 1 d . . . H50C H 0.7847 0.2045 0.1305 0.107 Uiso 1 1 calc R . . H50D H 0.8318 0.1811 0.1259 0.107 Uiso 1 1 calc R . . C51Y C 0.8245(5) 0.2117(5) 0.1861(4) 0.096(4) Uiso 1 1 d . . . H51C H 0.8591 0.2112 0.1957 0.115 Uiso 1 1 calc R . . H51D H 0.7987 0.1805 0.1920 0.115 Uiso 1 1 calc R . . C52Y C 0.8339(5) 0.2644(5) 0.0884(4) 0.094(4) Uiso 1 1 d . . . H52D H 0.8485 0.2455 0.0658 0.141 Uiso 1 1 calc R . . H52E H 0.8445 0.3012 0.0872 0.141 Uiso 1 1 calc R . . H52F H 0.7963 0.2503 0.0845 0.141 Uiso 1 1 calc R . . C53Y C 0.7596(5) 0.2530(5) 0.2075(4) 0.101(4) Uiso 1 1 d . . . H53D H 0.7405 0.2168 0.2075 0.151 Uiso 1 1 calc R . . H53E H 0.7494 0.2619 0.1811 0.151 Uiso 1 1 calc R . . H53F H 0.7518 0.2757 0.2319 0.151 Uiso 1 1 calc R . . C54Y C 0.8347(4) 0.2670(4) 0.2554(3) 0.075(3) Uiso 1 1 d . . . H54D H 0.8213 0.2919 0.2734 0.112 Uiso 1 1 calc R . . H54E H 0.8725 0.2802 0.2581 0.112 Uiso 1 1 calc R . . H54F H 0.8236 0.2337 0.2643 0.112 Uiso 1 1 calc R . . C55Y C 0.9048(5) 0.2558(5) 0.1267(4) 0.098(4) Uiso 1 1 d . . . H55D H 0.9192 0.2518 0.1538 0.146 Uiso 1 1 calc R . . H55E H 0.9264 0.2878 0.1193 0.146 Uiso 1 1 calc R . . H55F H 0.9041 0.2260 0.1044 0.146 Uiso 1 1 calc R . . C60Y C 0.7839(7) 0.6873(7) -0.0845(6) 0.150(7) Uiso 1 1 d . . . H60C H 0.8088 0.7119 -0.0983 0.179 Uiso 1 1 calc R . . H60D H 0.7606 0.6604 -0.1074 0.179 Uiso 1 1 calc R . . C61Y C 0.7535(5) 0.7151(5) -0.0608(4) 0.102(4) Uiso 1 1 d . . . H61C H 0.7168 0.6942 -0.0677 0.122 Uiso 1 1 calc R . . H61D H 0.7582 0.7478 -0.0708 0.122 Uiso 1 1 calc R . . C62Y C 0.7897(6) 0.6061(6) -0.0748(5) 0.115(5) Uiso 1 1 d . . . H62D H 0.7529 0.5965 -0.0708 0.173 Uiso 1 1 calc R . . H62E H 0.8067 0.5890 -0.0576 0.173 Uiso 1 1 calc R . . H62F H 0.7940 0.5951 -0.1049 0.173 Uiso 1 1 calc R . . C63Y C 0.8638(5) 0.6729(5) -0.0761(4) 0.100(4) Uiso 1 1 d . . . H63D H 0.8797 0.6475 -0.0692 0.150 Uiso 1 1 calc R . . H63E H 0.8850 0.7079 -0.0617 0.150 Uiso 1 1 calc R . . H63F H 0.8615 0.6706 -0.1069 0.150 Uiso 1 1 calc R . . C64Y C 0.7137(5) 0.7130(5) 0.0038(4) 0.091(4) Uiso 1 1 d . . . H64D H 0.6964 0.7392 0.0025 0.136 Uiso 1 1 calc R . . H64E H 0.7195 0.7107 0.0335 0.136 Uiso 1 1 calc R . . H64F H 0.6920 0.6793 -0.0126 0.136 Uiso 1 1 calc R . . C65Y C 0.7857(4) 0.7846(4) -0.0005(3) 0.087(4) Uiso 1 1 d . . . H65D H 0.8229 0.7951 -0.0025 0.131 Uiso 1 1 calc R . . H65E H 0.7789 0.7948 0.0291 0.131 Uiso 1 1 calc R . . H65F H 0.7696 0.8016 -0.0186 0.131 Uiso 1 1 calc R . . C10G C 0.3432(4) 0.2755(4) 0.2908(3) 0.129(9) Uiso 0.635(6) 1 d PRD A 1 H10G H 0.3090 0.2767 0.2927 0.155 Uiso 0.635(6) 1 calc PR A 1 C11G C 0.3636(8) 0.2734(6) 0.2513(5) 0.35(2) Uiso 0.635(6) 1 d PD A 1 H11G H 0.3432 0.2743 0.2272 0.416 Uiso 0.635(6) 1 calc PR A 1 C12G C 0.4145(8) 0.2701(8) 0.2466(7) 0.41(4) Uiso 0.635(6) 1 d PD A 1 H12G H 0.4268 0.2678 0.2193 0.490 Uiso 0.635(6) 1 calc PR A 1 C13G C 0.4456(6) 0.2702(8) 0.2811(6) 0.128(9) Uiso 0.635(6) 1 d PD A 1 C14G C 0.4225(7) 0.2716(8) 0.3212(4) 0.136(9) Uiso 0.635(6) 1 d PD A 1 C15G C 0.3736(7) 0.2757(8) 0.3285(4) 0.144(10) Uiso 0.635(6) 1 d PD A 1 C16G C 0.3542(8) 0.2753(9) 0.3682(7) 0.161(11) Uiso 0.635(6) 1 d PD A 1 H16G H 0.3208 0.2769 0.3737 0.193 Uiso 0.635(6) 1 calc PR A 1 C17G C 0.3894(11) 0.2723(13) 0.3978(8) 0.35(2) Uiso 0.635(6) 1 d PD A 1 H17G H 0.3783 0.2704 0.4253 0.416 Uiso 0.635(6) 1 calc PR A 1 C18G C 0.4408(11) 0.2718(14) 0.3927(8) 0.42(4) Uiso 0.635(6) 1 d PD A 1 H18G H 0.4621 0.2724 0.4170 0.507 Uiso 0.635(6) 1 calc PR A 1 C19G C 0.4611(7) 0.2703(11) 0.3535(7) 0.24(2) Uiso 0.635(6) 1 d PD A 1 C20G C 0.5070(7) 0.2657(8) 0.3312(7) 0.122(9) Uiso 0.635(6) 1 d PD A 1 H20G H 0.5381 0.2642 0.3442 0.146 Uiso 0.635(6) 1 calc PR A 1 C21G C 0.4966(7) 0.2640(10) 0.2880(7) 0.182(14) Uiso 0.635(6) 1 d PD A 1 H21G H 0.5189 0.2596 0.2666 0.218 Uiso 0.635(6) 1 calc PR A 1 O10C O 0.5252(14) 0.2592(15) 0.3064(12) 0.159(13) Uiso 0.365(6) 1 d P A 2 O11C O 0.3725(18) 0.1934(18) 0.3995(16) 0.215(18) Uiso 0.365(6) 1 d P A 2 O12C O 0.3483(16) 0.2062(17) 0.3287(14) 0.199(16) Uiso 0.365(6) 1 d P A 2 C30G C 0.3201(8) 0.1439(10) 0.2251(9) 0.211(12) Uiso 0.626(8) 1 d PD B 3 H30G H 0.3190 0.1783 0.2341 0.253 Uiso 0.626(8) 1 calc PR B 3 C31G C 0.3100(8) 0.1173(11) 0.1816(10) 0.24(2) Uiso 0.626(8) 1 d PD B 3 H31G H 0.3010 0.1364 0.1625 0.290 Uiso 0.626(8) 1 calc PR B 3 C32G C 0.3111(7) 0.0676(10) 0.1625(8) 0.134(9) Uiso 0.626(8) 1 d PD B 3 H32G H 0.3016 0.0542 0.1329 0.161 Uiso 0.626(8) 1 calc PR B 3 C33G C 0.3262(10) 0.0394(10) 0.1877(8) 0.185(14) Uiso 0.626(8) 1 d PD B 3 C34G C 0.3322(11) 0.0630(10) 0.2339(8) 0.239(19) Uiso 0.626(8) 1 d PD B 3 C35G C 0.3323(8) 0.1139(9) 0.2548(7) 0.134(9) Uiso 0.626(8) 1 d PD B 3 C36G C 0.3469(11) 0.1325(11) 0.2976(8) 0.211(12) Uiso 0.626(8) 1 d PD B 3 H36G H 0.3478 0.1663 0.3116 0.253 Uiso 0.626(8) 1 calc PR B 3 C37G C 0.3593(8) 0.0999(10) 0.3178(7) 0.127(9) Uiso 0.626(8) 1 d PD B 3 H37G H 0.3713 0.1120 0.3471 0.153 Uiso 0.626(8) 1 calc PR B 3 C38G C 0.3560(12) 0.0466(12) 0.2986(10) 0.26(2) Uiso 0.626(8) 1 d PD B 3 H38G H 0.3617 0.0255 0.3172 0.307 Uiso 0.626(8) 1 calc PR B 3 C39G C 0.3454(13) 0.0237(11) 0.2555(9) 0.37(4) Uiso 0.626(8) 1 d PD B 3 C40G C 0.3465(12) -0.0230(10) 0.2211(10) 0.236(19) Uiso 0.626(8) 1 d PD B 3 H40G H 0.3582 -0.0511 0.2247 0.283 Uiso 0.626(8) 1 calc PR B 3 C41G C 0.3264(11) -0.0150(10) 0.1833(9) 0.223(18) Uiso 0.626(8) 1 d PD B 3 H41G H 0.3144 -0.0410 0.1581 0.267 Uiso 0.626(8) 1 calc PR B 3 O30C O 0.3472(15) 0.1036(14) 0.1532(12) 0.173(14) Uiso 0.374(8) 1 d P B 4 O31C O 0.3628(14) 0.1577(15) 0.3521(13) 0.175(14) Uiso 0.374(8) 1 d P B 4 O32C O 0.3401(12) 0.1668(13) 0.2779(11) 0.143(11) Uiso 0.374(8) 1 d P B 4 C50G C 0.5856(12) 0.1674(13) 0.2167(8) 0.282(19) Uiso 0.676(7) 1 d PD C 5 H50G H 0.6046 0.1488 0.2287 0.339 Uiso 0.676(7) 1 calc PR C 5 C51G C 0.6099(13) 0.2179(14) 0.2088(9) 0.51(4) Uiso 0.676(7) 1 d PD C 5 H51G H 0.6460 0.2317 0.2167 0.611 Uiso 0.676(7) 1 calc PR C 5 C52G C 0.5869(11) 0.2498(11) 0.1908(8) 0.223(16) Uiso 0.676(7) 1 d PD C 5 H52G H 0.6066 0.2829 0.1864 0.267 Uiso 0.676(7) 1 calc PR C 5 C53G C 0.5345(10) 0.2304(11) 0.1798(9) 0.274(17) Uiso 0.676(7) 1 d PD C 5 C54G C 0.5069(10) 0.1784(10) 0.1880(9) 0.246(19) Uiso 0.676(7) 1 d PD C 5 C55G C 0.5294(11) 0.1454(12) 0.2055(9) 0.241(19) Uiso 0.676(7) 1 d PD C 5 C56G C 0.4974(14) 0.0980(13) 0.2107(12) 0.282(19) Uiso 0.676(7) 1 d PD C 5 H56G H 0.5106 0.0763 0.2245 0.339 Uiso 0.676(7) 1 calc PR C 5 C57G C 0.4472(15) 0.0830(14) 0.1960(13) 0.51(4) Uiso 0.676(7) 1 d PD C 5 H57G H 0.4262 0.0496 0.1984 0.611 Uiso 0.676(7) 1 calc PR C 5 C58G C 0.4235(13) 0.1146(11) 0.1767(10) 0.22(2) Uiso 0.676(7) 1 d PD C 5 H58G H 0.3877 0.1012 0.1676 0.263 Uiso 0.676(7) 1 calc PR C 5 C59G C 0.4510(11) 0.1643(11) 0.1709(10) 0.274(17) Uiso 0.676(7) 1 d PD C 5 C60G C 0.4459(9) 0.2114(10) 0.1552(8) 0.157(10) Uiso 0.676(7) 1 d PD C 5 H60G H 0.4153 0.2150 0.1431 0.188 Uiso 0.676(7) 1 calc PR C 5 C61G C 0.4945(10) 0.2481(10) 0.1618(8) 0.186(13) Uiso 0.676(7) 1 d PD C 5 H61G H 0.5012 0.2815 0.1552 0.224 Uiso 0.676(7) 1 calc PR C 5 O50C O 0.663(2) 0.299(2) 0.312(2) 0.27(3) Uiso 0.324(7) 1 d P C 49 O51C O 0.4506(19) 0.1342(19) 0.1823(15) 0.161(16) Uiso 0.324(7) 1 d P C 49 O52C O 0.4735(18) 0.0852(16) 0.2099(14) 0.151(14) Uiso 0.324(7) 1 d P C 49 C70G C 0.9657(10) 0.5485(9) 0.2316(7) 0.212(14) Uiso 0.744(8) 1 d PD D 6 H70G H 0.9811 0.5319 0.2490 0.255 Uiso 0.744(8) 1 calc PR D 6 C71G C 0.9129(10) 0.5291(9) 0.2149(7) 0.184(12) Uiso 0.744(8) 1 d PD D 6 H71G H 0.8945 0.4968 0.2216 0.220 Uiso 0.744(8) 1 calc PR D 6 C72G C 0.8830(12) 0.5493(11) 0.1901(8) 0.48(3) Uiso 0.744(8) 1 d PD D 6 H72G H 0.8475 0.5316 0.1818 0.578 Uiso 0.744(8) 1 calc PR D 6 C73G C 0.9075(10) 0.5959(11) 0.1785(9) 0.311(18) Uiso 0.744(8) 1 d PD D 6 C74G C 0.9626(8) 0.6176(9) 0.1945(7) 0.163(10) Uiso 0.744(8) 1 d PD D 6 C75G C 0.9941(10) 0.5978(10) 0.2187(9) 0.248(18) Uiso 0.744(8) 1 d PD D 6 C76G C 1.0447(10) 0.6259(12) 0.2324(9) 0.245(17) Uiso 0.744(8) 1 d PD D 6 H76G H 1.0663 0.6135 0.2485 0.294 Uiso 0.744(8) 1 calc PR D 6 C77G C 1.0610(10) 0.6719(11) 0.2213(9) 0.203(13) Uiso 0.744(8) 1 d PD D 6 H77G H 1.0950 0.6932 0.2320 0.243 Uiso 0.744(8) 1 calc PR D 6 C78G C 1.0325(12) 0.6922(13) 0.1949(11) 0.48(3) Uiso 0.744(8) 1 d PD D 6 H78G H 1.0495 0.7245 0.1877 0.578 Uiso 0.744(8) 1 calc PR D 6 C79G C 0.9807(11) 0.6674(11) 0.1790(9) 0.311(18) Uiso 0.744(8) 1 d PD D 6 C80G C 0.9358(11) 0.6757(11) 0.1544(9) 0.225(15) Uiso 0.744(8) 1 d PD D 6 H80G H 0.9369 0.7042 0.1414 0.270 Uiso 0.744(8) 1 calc PR D 6 C81G C 0.8927(10) 0.6323(11) 0.1549(9) 0.219(15) Uiso 0.744(8) 1 d PD D 6 H81G H 0.8591 0.6269 0.1422 0.263 Uiso 0.744(8) 1 calc PR D 6 C10F C 1.0745(10) 0.5634(9) 0.0089(8) 0.257(14) Uiso 1 1 d D . 7 C11F C 1.0666(7) 0.5167(9) 0.0261(6) 0.242(12) Uiso 1 1 d D E 7 C12F C 1.0130(5) 0.4876(5) 0.0110(5) 0.144(6) Uiso 1 1 d D . 7 C13F C 1.0028(9) 0.4405(8) 0.0282(7) 0.216(11) Uiso 1 1 d D E 7 C14F C 0.9513(9) 0.4113(10) 0.0131(10) 0.292(16) Uiso 1 1 d D . 7 C15F C 1.0883(10) 0.4870(13) 0.0510(10) 0.158(14) Uiso 0.50 1 d PD E 7 C16F C 1.0508(12) 0.4420(12) 0.0517(11) 0.171(16) Uiso 0.50 1 d PD E 7 C20F C 0.5613(8) 0.0780(8) -0.0030(6) 0.167(8) Uiso 1 1 d D . 8 C21F C 0.5046(9) 0.0654(9) -0.0155(6) 0.226(11) Uiso 1 1 d D F 8 C22F C 0.4873(7) 0.0119(7) -0.0072(5) 0.158(7) Uiso 1 1 d D . 8 C23F C 0.4297(8) -0.0066(8) -0.0203(7) 0.185(9) Uiso 1 1 d D F 8 C24F C 0.4131(8) -0.0568(8) -0.0104(6) 0.152(7) Uiso 1 1 d D . 8 C25F C 0.4596(13) 0.0770(11) -0.0293(11) 0.163(15) Uiso 0.50 1 d PD F 8 C26F C 0.4171(11) 0.0364(13) -0.0317(11) 0.167(15) Uiso 0.50 1 d PD F 8 N10F N 0.1064(9) 0.4525(9) 0.1862(7) 0.30(3) Uiso 0.50 1 d PD G 9 O11F O 0.0962(8) 0.4993(8) 0.2087(7) 0.145(8) Uiso 0.50 1 d PD G 9 O12F O 0.1588(11) 0.4538(11) 0.1770(11) 0.220(14) Uiso 0.50 1 d PD G 9 O13F O 0.0644(11) 0.4042(11) 0.1725(12) 0.263(17) Uiso 0.50 1 d PD G 9 O14F O 0.0137(17) 0.3506(18) 0.0822(15) 0.279(19) Uiso 0.50 1 d P H 9 O15F O 0.1826(18) 0.5060(17) 0.1129(15) 0.283(19) Uiso 0.50 1 d P I 9 N16F N 0.0966(14) 0.4463(15) 0.1026(12) 0.24(2) Uiso 0.50 1 d PD J 10 O17F O 0.121(3) 0.436(3) 0.140(2) 0.56(6) Uiso 0.50 1 d PD J 10 O18F O 0.1293(14) 0.4796(13) 0.0779(12) 0.233(15) Uiso 0.50 1 d PD J 10 O19F O 0.0531(14) 0.4050(15) 0.0777(12) 0.237(15) Uiso 0.50 1 d PD J 10 N10A N 0.0429(5) 0.9967(6) 0.5237(4) 0.171(6) Uiso 1 1 d D . . O11A O 0.0332(7) 0.9560(6) 0.4942(5) 0.243(8) Uiso 1 1 d D . . O12A O 0.0286(7) 1.0324(6) 0.5180(6) 0.268(9) Uiso 1 1 d D . . O13A O 0.0629(4) 0.9963(4) 0.5555(3) 0.121(3) Uiso 1 1 d D . . N15B N 0.2396(11) 0.8602(9) 0.1347(9) 0.146(11) Uiso 0.494(13) 1 d PD K 4 O16B O 0.2386(11) 0.8158(9) 0.1375(10) 0.132(5) Uiso 0.494(13) 1 d PD K 4 O17B O 0.2051(12) 0.8620(12) 0.1094(10) 0.148(6) Uiso 0.494(13) 1 d PD K 4 O18B O 0.2701(13) 0.9002(11) 0.1564(11) 0.253(18) Uiso 0.494(13) 1 d PD K 4 O19B O 0.1146(13) 0.8029(13) 0.1579(11) 0.197(13) Uiso 0.494(13) 1 d P K 4 N15A N 0.1902(10) 0.8352(10) 0.1282(9) 0.143(11) Uiso 0.506(13) 1 d PD K 3 O16A O 0.2250(10) 0.8142(10) 0.1288(10) 0.132(5) Uiso 0.506(13) 1 d PD K 3 O17A O 0.1898(11) 0.8604(11) 0.0999(10) 0.148(6) Uiso 0.506(13) 1 d PD K 3 O18A O 0.1473(9) 0.8134(9) 0.1396(8) 0.152(9) Uiso 0.506(13) 1 d PD K 3 O19A O 0.3099(14) 0.8632(13) 0.1040(11) 0.220(15) Uiso 0.506(13) 1 d P K 3 N20A N 0.7982(6) 0.4129(6) 0.3947(5) 0.077(5) Uiso 0.531(7) 1 d PD L 11 O21A O 0.7532(5) 0.4033(6) 0.3998(5) 0.075(4) Uiso 0.531(7) 1 d PD L 11 O22A O 0.8120(6) 0.3917(6) 0.3625(5) 0.092(5) Uiso 0.531(7) 1 d PD L 11 O23A O 0.8281(6) 0.4449(7) 0.4241(5) 0.114(6) Uiso 0.531(7) 1 d PD L 11 O24A O 0.7323(9) 0.3154(9) 0.3084(8) 0.148(8) Uiso 0.531(7) 1 d P L 11 N25A N 0.8810(15) 0.4782(11) 0.5319(8) 0.178(15) Uiso 0.531(7) 1 d PD L 11 O26A O 0.8794(11) 0.5064(8) 0.5059(7) 0.127(10) Uiso 0.531(7) 1 d PD L 11 O27A O 0.8697(12) 0.4880(11) 0.5688(8) 0.208(12) Uiso 0.531(7) 1 d PD L 11 O28A O 0.8896(10) 0.4359(9) 0.5192(8) 0.139(10) Uiso 0.531(7) 1 d PD L 11 N55A N 0.3261(8) 0.6297(8) 0.7399(6) 0.096(6) Uiso 0.531(7) 1 d PD L 11 O56A O 0.3260(14) 0.5843(9) 0.7359(10) 0.244(15) Uiso 0.531(7) 1 d PD L 11 O57A O 0.3155(11) 0.6466(10) 0.7749(7) 0.202(12) Uiso 0.531(7) 1 d PD L 11 O58A O 0.319(2) 0.6481(18) 0.7090(10) 0.38(2) Uiso 0.531(7) 1 d PD L 11 N20B N 0.7655(17) 0.3721(13) 0.3557(8) 0.26(2) Uiso 0.469(7) 1 d PD L 12 O21B O 0.7512(9) 0.3756(10) 0.3925(7) 0.124(8) Uiso 0.469(7) 1 d PD L 12 O22B O 0.747(2) 0.3956(18) 0.3331(13) 0.38(2) Uiso 0.469(7) 1 d PD L 12 O23B O 0.7707(9) 0.3321(8) 0.3344(7) 0.117(7) Uiso 0.469(7) 1 d PD L 12 N25B N 0.8806(5) 0.4607(5) 0.4917(4) 0.047(4) Uiso 0.469(7) 1 d PD L 12 O26B O 0.8851(12) 0.5006(9) 0.5194(8) 0.115(9) Uiso 0.469(7) 1 d PD L 12 O27B O 0.8915(5) 0.4253(5) 0.5032(5) 0.049(4) Uiso 0.469(7) 1 d PD L 12 O28B O 0.8613(5) 0.4561(5) 0.4560(4) 0.069(4) Uiso 0.469(7) 1 d PD L 12 O29B O 0.8915(6) 0.4793(6) 0.6031(5) 0.079(5) Uiso 0.469(7) 1 d P L 12 N30A N 0.2951(13) 0.8871(9) 0.9122(7) 0.307(14) Uiso 1 1 d D M 13 O31A O 0.2905(7) 0.8600(7) 0.9401(6) 0.233(7) Uiso 1 1 d D M 13 O32A O 0.2900(8) 0.9304(7) 0.9222(6) 0.237(8) Uiso 1 1 d D M 13 O33A O 0.3001(8) 0.8655(7) 0.8754(6) 0.260(9) Uiso 1 1 d D M 13 N35A N 0.7984(11) 0.8783(11) 0.4014(11) 0.134(13) Uiso 0.371(10) 1 d PD N 14 O36A O 0.8339(15) 0.9196(12) 0.4171(16) 0.253(11) Uiso 0.371(10) 1 d PD N 14 O37A O 0.8083(10) 0.8410(10) 0.4103(9) 0.125(10) Uiso 0.371(10) 1 d PD N 14 O38A O 0.7566(13) 0.8829(15) 0.3917(15) 0.22(2) Uiso 0.371(10) 1 d PD N 14 O39A O 0.9246(15) 0.8737(14) 0.4337(12) 0.167(14) Uiso 0.371(10) 1 d P N 14 O36B O 0.8830(13) 0.8874(12) 0.4404(10) 0.253(11) Uiso 0.629(10) 1 d P N 15 N40A N 0.0294(5) 0.6901(5) 0.7481(4) 0.128(4) Uiso 1 1 d D O 16 O41A O 0.0228(4) 0.6648(4) 0.7748(3) 0.128(3) Uiso 1 1 d D O 16 O42A O 0.0276(4) 0.6683(4) 0.7098(3) 0.120(3) Uiso 1 1 d D O 16 O43A O 0.0376(8) 0.7372(6) 0.7609(6) 0.258(9) Uiso 1 1 d D O 16 N45A N 0.0865(6) 0.0721(6) 0.2604(5) 0.159(6) Uiso 1 1 d D P 17 O46A O 0.0936(7) 0.1177(6) 0.2786(5) 0.217(7) Uiso 1 1 d D P 17 O47A O 0.0756(6) 0.0659(6) 0.2193(5) 0.202(6) Uiso 1 1 d D P 17 O48A O 0.0668(6) 0.0320(6) 0.2708(5) 0.184(5) Uiso 1 1 d D P 17 N50A N 0.2820(7) 0.6380(8) 0.8700(6) 0.133(7) Uiso 0.676(7) 1 d PD C 5 O51A O 0.3202(6) 0.6461(6) 0.8956(5) 0.119(5) Uiso 0.676(7) 1 d PD C 5 O52A O 0.2647(6) 0.6742(8) 0.8688(7) 0.118(4) Uiso 0.676(7) 1 d PD C 5 O53A O 0.2555(8) 0.5905(8) 0.8561(7) 0.179(8) Uiso 0.676(7) 1 d PD C 5 N50B N 0.3025(12) 0.6774(15) 0.8570(11) 0.132(15) Uiso 0.324(7) 1 d PD C 6 O51B O 0.3197(12) 0.6658(14) 0.8888(11) 0.119(5) Uiso 0.324(7) 1 d PD C 6 O52B O 0.2591(12) 0.6822(17) 0.8603(14) 0.118(4) Uiso 0.324(7) 1 d PD C 6 O53B O 0.3327(18) 0.704(3) 0.8357(18) 0.31(3) Uiso 0.324(7) 1 d PD C 6 O54B O 0.2303(18) 0.5421(19) 0.8496(15) 0.189(18) Uiso 0.324(7) 1 d P C 6 N60A N 0.7993(7) 0.3654(7) 0.6165(6) 0.178(7) Uiso 1 1 d D Q 21 O61A O 0.8272(5) 0.3779(5) 0.5891(4) 0.176(5) Uiso 1 1 d D Q 21 O62A O 0.7743(6) 0.3214(6) 0.6178(5) 0.216(7) Uiso 1 1 d D Q 21 O63A O 0.8106(10) 0.3990(8) 0.6511(6) 0.324(12) Uiso 1 1 d D Q 21 N65A N 0.3010(11) 0.2863(11) 0.1668(12) 0.147(15) Uiso 0.365(6) 1 d PD A 2 O66A O 0.2812(19) 0.2390(11) 0.1535(18) 0.27(3) Uiso 0.365(6) 1 d PD A 2 O67A O 0.2704(6) 0.3070(7) 0.1833(6) 0.059(5) Uiso 0.365(6) 1 d PD A 2 O68A O 0.3390(9) 0.3155(12) 0.1537(9) 0.124(10) Uiso 0.365(6) 1 d PD A 2 O69A O 0.1468(12) 0.2047(12) 0.1511(10) 0.138(11) Uiso 0.365(6) 1 d P A 2 O66B O 0.3517(10) 0.3690(10) 0.1470(8) 0.204(10) Uiso 0.635(6) 1 d P A 1 O67B O 0.2329(10) 0.2080(10) 0.1494(8) 0.194(9) Uiso 0.635(6) 1 d P A 1 O68B O 0.322(2) 0.266(2) 0.1423(17) 0.37(2) Uiso 0.635(6) 1 d P A 1 O69B O 0.3006(15) 0.3398(15) 0.1704(12) 0.288(16) Uiso 0.635(6) 1 d P A 1 N70A N 0.2454(7) 0.8565(7) 0.4017(6) 0.180(7) Uiso 1 1 d D R 25 O71A O 0.2698(8) 0.8301(7) 0.3814(6) 0.256(9) Uiso 1 1 d D . 25 O72A O 0.2463(6) 0.8962(6) 0.3920(5) 0.197(6) Uiso 1 1 d D R 25 O73A O 0.2260(7) 0.8427(7) 0.4331(5) 0.228(7) Uiso 1 1 d D R 25 N75A N 0.8021(9) 0.6110(13) 0.5640(8) 0.196(13) Uiso 0.580(9) 1 d PD S 26 O76A O 0.8427(7) 0.6015(8) 0.5541(6) 0.124(6) Uiso 0.580(9) 1 d PD S 26 O77A O 0.7819(11) 0.6219(14) 0.5325(9) 0.231(11) Uiso 0.580(9) 1 d PD S 26 O78A O 0.7699(5) 0.5985(5) 0.5888(4) 0.081(4) Uiso 0.580(9) 1 d PD S 26 N75B N 0.8050(15) 0.6426(18) 0.5053(15) 0.231(11) Uiso 0.420(9) 1 d PD S 27 O76B O 0.8311(18) 0.6267(17) 0.5289(14) 0.231(11) Uiso 0.420(9) 1 d PD S 27 O77B O 0.8272(18) 0.6757(18) 0.4844(15) 0.26(2) Uiso 0.420(9) 1 d PD S 27 O78B O 0.762(2) 0.645(5) 0.517(4) 0.79(13) Uiso 0.420(9) 1 d PD S 27 O79B O 0.8487(10) 0.5695(12) 0.5630(9) 0.138(10) Uiso 0.420(9) 1 d P S 27 N80A N 0.9733(6) 0.7424(6) 0.6121(5) 0.049(5) Uiso 0.445(11) 1 d PD T 30 O81A O 0.9373(9) 0.7568(11) 0.6246(9) 0.135(7) Uiso 0.445(11) 1 d PD T 30 O82A O 0.9766(9) 0.7292(9) 0.5741(5) 0.083(4) Uiso 0.445(11) 1 d PD T 30 O83A O 1.0060(7) 0.7463(8) 0.6423(6) 0.102(7) Uiso 0.445(11) 1 d PD T 30 O84A O 0.8860(13) 0.7404(12) 0.5295(11) 0.177(12) Uiso 0.445(11) 1 d P T 30 N80B N 0.9524(9) 0.7339(17) 0.5702(9) 0.18(2) Uiso 0.437(12) 1 d PD U 31 O81B O 0.9277(9) 0.7377(11) 0.6020(10) 0.135(7) Uiso 0.437(12) 1 d PD U 31 O82B O 0.9983(7) 0.7386(8) 0.5796(6) 0.083(4) Uiso 0.437(12) 1 d PD U 31 O83B O 0.9414(14) 0.7458(17) 0.5365(11) 0.24(2) Uiso 0.437(12) 1 d PD U 31 O84B O 0.9893(11) 0.8475(12) 0.4704(9) 0.141(10) Uiso 0.437(12) 1 d P U 31 O85B O 0.0458(12) 0.8603(13) 0.5239(10) 0.157(8) Uiso 0.437(12) 1 d P U 31 N85A N 0.9646(10) 0.7893(10) 0.5012(8) 0.092(9) Uiso 0.367(10) 1 d PD V 32 O86A O 0.9906(12) 0.8056(12) 0.5353(8) 0.157(8) Uiso 0.367(10) 1 d PD V 32 O87A O 0.9688(10) 0.8176(11) 0.4770(8) 0.111(9) Uiso 0.367(10) 1 d PD V 32 O88A O 0.9278(15) 0.7496(14) 0.5000(14) 0.24(2) Uiso 0.367(10) 1 d PD V 32 O89A O 0.9782(12) 0.7645(11) 0.6498(9) 0.119(10) Uiso 0.367(10) 1 d P V 32 N90A N 0.3114(13) 0.1672(8) 0.5318(9) 0.197(13) Uiso 0.586(10) 1 d PD W 35 O91A O 0.3259(14) 0.1865(11) 0.5003(9) 0.265(16) Uiso 0.586(10) 1 d PD W 35 O92A O 0.2971(6) 0.1213(6) 0.5283(5) 0.109(6) Uiso 0.586(10) 1 d PD W 35 O93A O 0.326(2) 0.1927(14) 0.5688(10) 0.41(3) Uiso 0.586(10) 1 d PD W 35 O96A O 0.4443(10) 0.2299(10) 0.4927(8) 0.152(8) Uiso 0.586(10) 1 d P W 35 O97A O 0.4303(8) 0.7034(8) 0.4257(7) 0.143(7) Uiso 0.586(10) 1 d P W 35 O98A O 0.4841(10) 0.3320(10) 0.4847(8) 0.142(10) Uiso 0.586(10) 1 d P W 35 N90B N 0.4280(13) 0.2502(15) 0.5072(18) 0.178(19) Uiso 0.414(10) 1 d PD W 36 O91B O 0.4038(14) 0.2805(14) 0.5037(13) 0.205(16) Uiso 0.414(10) 1 d PD W 36 O92B O 0.4757(14) 0.268(3) 0.509(3) 0.45(5) Uiso 0.414(10) 1 d PD W 36 O93B O 0.405(2) 0.2053(16) 0.510(2) 0.34(3) Uiso 0.414(10) 1 d PD W 36 O94B O 0.542(3) 0.323(3) 0.540(2) 0.38(4) Uiso 0.414(10) 1 d P . 36 O95B O 0.4847(15) 0.3511(15) 0.4770(12) 0.152(15) Uiso 0.414(10) 1 d P W 36 N10N N 0.5791(13) 0.5866(10) 0.5543(14) 0.221(19) Uiso 0.506(12) 1 d PD X 2 O11N O 0.5881(9) 0.6342(9) 0.5597(7) 0.136(8) Uiso 0.506(12) 1 d PD X 2 O12N O 0.6122(16) 0.5683(14) 0.5660(15) 0.29(2) Uiso 0.506(12) 1 d PD X 2 O13N O 0.5337(14) 0.5587(18) 0.550(3) 0.50(5) Uiso 0.506(12) 1 d PD X 2 N15N N 0.5350(10) 0.5116(9) 0.5292(8) 0.155(11) Uiso 0.50 1 d PD Y 1 O16N O 0.5044(8) 0.5344(8) 0.5188(7) 0.126(7) Uiso 0.50 1 d PD . 1 O17N O 0.5316(8) 0.4676(8) 0.5109(7) 0.136(7) Uiso 0.50 1 d PD . 1 O18N O 0.5636(6) 0.5302(6) 0.5617(5) 0.091(5) Uiso 0.50 1 d PD Y 1 N20N N 0.297(3) 0.146(3) 0.9844(8) 0.35(2) Uiso 0.508(16) 1 d PD Z 42 O21N O 0.3193(8) 0.1642(8) 0.9549(7) 0.130(8) Uiso 0.508(16) 1 d PD Z 42 O22N O 0.2604(12) 0.1057(11) 0.9759(10) 0.217(15) Uiso 0.508(16) 1 d PD Z 42 O23N O 0.3168(13) 0.1667(14) 1.0214(8) 0.199(9) Uiso 0.508(16) 1 d PD Z 42 O24N O 0.4008(10) 0.2533(12) 0.9626(9) 0.152(10) Uiso 0.508(16) 1 d P Z 42 N25N N 0.3434(15) 0.1858(14) 1.0032(10) 0.199(18) Uiso 0.492(16) 1 d PD Z 43 O26N O 0.317(3) 0.148(2) 0.9767(13) 0.35(2) Uiso 0.492(16) 1 d PD Z 43 O27N O 0.3736(12) 0.2202(12) 0.9872(9) 0.197(14) Uiso 0.492(16) 1 d PD Z 43 O28N O 0.3350(13) 0.1926(13) 1.0415(9) 0.199(9) Uiso 0.492(16) 1 d PD Z 43 O29N O 0.2201(10) 0.0847(10) 0.9574(8) 0.148(10) Uiso 0.492(16) 1 d P Z 43 N30N N 0.7174(8) 0.2009(8) 0.3110(6) 0.111(7) Uiso 0.567(12) 1 d PD . . O31N O 0.7392(7) 0.2316(7) 0.3441(5) 0.119(6) Uiso 0.567(12) 1 d PD . . O32N O 0.7364(15) 0.1659(13) 0.2975(12) 0.33(2) Uiso 0.567(12) 1 d PD . . O33N O 0.6805(11) 0.2061(14) 0.2898(10) 0.281(18) Uiso 0.567(12) 1 d PD . . N40N N 0.6760(16) 0.656(2) 0.5444(13) 0.45(6) Uiso 0.420(9) 1 d PD S 44 O41N O 0.6287(16) 0.647(3) 0.5447(19) 0.37(4) Uiso 0.420(9) 1 d PD S 44 O42N O 0.6986(14) 0.6395(15) 0.5698(11) 0.212(16) Uiso 0.420(9) 1 d PD S 44 O43N O 0.6940(17) 0.6582(17) 0.5099(11) 0.245(19) Uiso 0.420(9) 1 d PD S 44 N50N N 0.6715(15) 0.7495(14) 0.1078(11) 0.24(2) Uiso 0.541(16) 1 d PD A 45 O51N O 0.7098(13) 0.7833(13) 0.0998(9) 0.192(12) Uiso 0.541(16) 1 d PD A 45 O52N O 0.652(3) 0.709(2) 0.0812(16) 0.53(5) Uiso 0.541(16) 1 d PD A 45 O53N O 0.6660(17) 0.7492(17) 0.1459(12) 0.33(3) Uiso 0.541(16) 1 d PD A 45 O56N O 0.7407(9) 0.8101(8) 0.1034(6) 0.100(7) Uiso 0.459(16) 1 d P A 46 N90N N 0.5182(7) 0.5193(14) 0.2546(8) 0.331(16) Uiso 1 1 d D B 47 O91N O 0.5621(6) 0.5322(6) 0.2708(5) 0.179(5) Uiso 1 1 d D B 47 O92N O 0.5167(11) 0.5017(14) 0.2160(7) 0.427(19) Uiso 1 1 d D B 47 O93N O 0.4800(8) 0.5206(9) 0.2747(7) 0.296(10) Uiso 1 1 d D B 47 N10G N 0.944(3) 0.768(2) 0.3530(18) 0.45(3) Uiso 0.465(18) 1 d PD C 50 O11G O 0.957(4) 0.789(4) 0.322(2) 0.45(3) Uiso 0.465(18) 1 d PD C 50 O12G O 0.967(3) 0.739(3) 0.360(3) 0.45(3) Uiso 0.465(18) 1 d PD C 50 O13G O 0.923(3) 0.790(3) 0.382(2) 0.45(3) Uiso 0.465(18) 1 d PD C 50 O15G O 0.8151(7) 0.6419(7) 0.2943(6) 0.245(8) Uiso 1 1 d . D 51 O16G O 0.0152(11) 0.7294(11) 0.3081(9) 0.357(13) Uiso 1 1 d . E 51 O20G O 0.8795(14) 0.7217(15) 0.2587(12) 0.261(18) Uiso 0.535(18) 1 d P C 52 O21G O 0.852(2) 0.715(2) 0.3783(16) 0.34(3) Uiso 0.535(18) 1 d P C 52 O22G O 0.932(2) 0.7125(19) 0.4035(17) 0.34(3) Uiso 0.535(18) 1 d P C 52 O23G O 0.967(2) 0.796(2) 0.2984(18) 0.33(3) Uiso 0.535(18) 1 d P C 52 O30G O 0.9891(9) 0.6653(9) 0.3648(7) 0.289(10) Uiso 1 1 d . F 53 O31G O 0.7520(7) 0.5632(7) 0.0993(6) 0.248(8) Uiso 1 1 d . G 53 O32G O 0.6880(9) 0.5885(9) 0.1649(7) 0.294(10) Uiso 1 1 d . H 53 O33G O 0.6367(14) 0.6273(14) 0.1457(12) 0.234(15) Uiso 0.50 1 d P I 53 O100 O 0.1407(3) 0.8627(3) 0.5564(3) 0.096(2) Uiso 1 1 d . . . O101 O 0.3794(4) 0.5283(4) 0.4133(3) 0.114(3) Uiso 1 1 d . . . O102 O 0.1995(4) 0.8020(4) 0.5198(3) 0.112(3) Uiso 1 1 d . . . O103 O 0.4264(4) 0.6150(4) 0.4682(4) 0.134(4) Uiso 1 1 d . . . O104 O 0.9865(4) 0.5118(4) 0.6572(3) 0.128(3) Uiso 1 1 d . . . O105 O 0.3813(5) 0.5449(5) 0.3320(4) 0.161(4) Uiso 1 1 d . . . O106 O 0.7503(5) 0.2395(5) 0.5517(4) 0.161(4) Uiso 1 1 d . . . O107 O 0.8026(6) 0.1060(7) 0.3681(5) 0.186(6) Uiso 1 1 d . . . O108 O 0.6698(5) 0.2245(5) 0.4946(4) 0.154(4) Uiso 1 1 d . . . O116 O 0.1932(7) 0.2109(7) 0.4418(6) 0.230(7) Uiso 1 1 d . . . O117 O 0.3990(7) 0.9227(7) 0.3025(6) 0.247(8) Uiso 1 1 d . . . O119 O 0.9725(6) 0.5490(6) 0.7412(5) 0.196(6) Uiso 1 1 d . . . O120 O 0.7246(6) 0.1875(7) 0.4132(5) 0.219(7) Uiso 1 1 d . . . O121 O 0.6731(5) 0.7163(5) 0.4601(5) 0.182(5) Uiso 1 1 d . . . O122 O 0.8344(7) 0.9785(8) 0.2714(7) 0.245(8) Uiso 1 1 d . . . O123 O 0.4375(6) 0.3488(6) 0.0180(5) 0.200(6) Uiso 1 1 d . . . O125 O 0.3080(7) 0.5472(7) 0.7805(6) 0.223(7) Uiso 1 1 d . . . O126 O 0.6976(7) 0.5753(7) 0.0074(6) 0.229(7) Uiso 1 1 d . . . O127 O 0.1320(7) 0.8922(7) 0.2219(6) 0.235(7) Uiso 1 1 d . . . O129 O 0.6367(8) 0.9922(8) 0.3473(7) 0.269(9) Uiso 1 1 d . . . O131 O 0.3263(8) 0.7776(8) 0.9076(7) 0.275(9) Uiso 1 1 d . . . O134 O 0.8908(8) 0.1288(8) 0.1448(7) 0.269(9) Uiso 1 1 d . . . O136 O 0.1568(6) 0.0736(6) 0.0238(5) 0.192(6) Uiso 1 1 d . . . O138 O 0.0433(7) 0.2922(7) 0.1608(6) 0.230(7) Uiso 1 1 d . . . O139 O 0.2529(8) 0.1543(8) 0.0851(7) 0.264(9) Uiso 1 1 d . . . O141 O 0.7754(10) 0.3302(11) 0.0226(9) 0.348(13) Uiso 1 1 d . . . O143 O 0.7509(7) 0.1319(8) 0.2538(6) 0.246(8) Uiso 1 1 d . . . O144 O 0.8257(10) 0.9543(11) 0.2254(9) 0.323(12) Uiso 1 1 d . . . O146 O 0.6198(6) 0.7718(6) 0.2830(6) 0.209(6) Uiso 1 1 d . . . O201 O 0.2349(8) 0.9243(7) 0.2572(7) 0.229(8) Uiso 1 1 d . . . O202 O 0.5016(9) 0.2052(9) 0.5356(8) 0.311(11) Uiso 1 1 d . . . O203 O 0.7783(12) 0.4788(12) 0.0827(11) 0.400(16) Uiso 1 1 d . . . O204 O 0.0706(7) 0.2169(7) 0.2874(6) 0.241(8) Uiso 1 1 d . . . O205 O 0.7323(7) 0.0808(7) 0.1808(6) 0.248(8) Uiso 1 1 d . . . O206 O 0.2802(7) 0.6187(7) 0.2251(6) 0.227(7) Uiso 1 1 d . . . O207 O 0.9202(8) 0.7995(8) 1.0064(7) 0.257(8) Uiso 1 1 d . . . O208 O 0.4358(11) 0.6730(11) 0.1432(9) 0.350(13) Uiso 1 1 d . . . O209 O 0.0699(10) 0.7932(10) 0.6955(8) 0.332(12) Uiso 1 1 d . . . O210 O 0.2799(8) 0.8239(8) 0.0154(6) 0.256(8) Uiso 1 1 d . . . O211 O 0.7868(10) 0.9035(10) 0.2507(9) 0.324(12) Uiso 1 1 d . . . O212 O 0.3112(8) 0.4506(8) 0.1748(7) 0.286(10) Uiso 1 1 d . . . O213 O 0.1916(10) 0.1565(10) 0.4944(9) 0.338(12) Uiso 1 1 d . . . O214 O 0.2958(9) 0.8921(9) 0.3085(8) 0.306(11) Uiso 1 1 d . . . O217 O 0.3885(9) 0.5260(9) 0.2412(7) 0.297(10) Uiso 1 1 d . . . O218 O 0.5970(8) 0.0512(8) 0.4009(6) 0.244(8) Uiso 1 1 d . . . O219 O 0.9867(11) 0.8365(11) 0.1679(9) 0.370(14) Uiso 1 1 d . . . O220 O 0.6947(10) 0.0845(10) 0.3728(8) 0.328(12) Uiso 1 1 d . . . O301 O 0.2107(5) 0.3992(6) 0.1935(4) 0.157(5) Uiso 1 1 d . . . O302 O 0.1417(6) 0.2945(6) 0.1742(5) 0.205(6) Uiso 1 1 d . . . O303 O 0.8217(9) 0.8927(9) 0.1461(7) 0.291(10) Uiso 1 1 d . . . O304 O 0.7996(11) 0.9759(11) 0.3424(9) 0.355(13) Uiso 1 1 d . . . O305 O 0.0085(9) 0.2297(9) 0.0814(7) 0.290(10) Uiso 1 1 d . . . O306 O 0.8088(11) 0.0560(11) 0.1513(9) 0.366(14) Uiso 1 1 d . . . O307 O 0.9170(10) 0.8756(10) 0.0561(9) 0.340(12) Uiso 1 1 d . . . O308 O 0.1814(10) 0.0354(10) 0.8973(8) 0.332(12) Uiso 1 1 d . . . O309 O 0.5321(8) 0.0610(8) 0.4690(7) 0.268(9) Uiso 1 1 d . . . O310 O 0.6312(9) 0.5147(9) 0.2028(8) 0.304(10) Uiso 1 1 d . . . O311 O 0.1703(9) 0.5827(9) 0.2515(8) 0.302(10) Uiso 1 1 d . . . O312 O 0.3894(10) 0.5858(10) 0.1092(8) 0.337(12) Uiso 1 1 d . . . O313 O 0.6205(9) 0.7232(9) 0.9196(8) 0.307(11) Uiso 1 1 d . . . O315 O 0.2950(13) 0.6733(13) 0.3273(11) 0.422(17) Uiso 1 1 d . . . O316 O 0.7551(12) 0.9011(12) 0.3168(10) 0.374(14) Uiso 1 1 d . . . O317 O 0.0661(6) 0.8989(7) 0.5221(5) 0.183(6) Uiso 1 1 d . . . O318 O 0.6722(10) 0.2320(10) 0.0102(9) 0.337(12) Uiso 1 1 d . . . O319 O 0.9273(10) 0.9045(10) 0.1358(9) 0.334(12) Uiso 1 1 d . . . O320 O 0.5010(8) 0.8507(8) 0.1985(7) 0.274(9) Uiso 1 1 d . . . O321 O 0.4901(11) 0.8029(11) 0.3175(10) 0.377(14) Uiso 1 1 d . . . O322 O 0.0734(10) 0.9443(10) 0.2020(8) 0.332(12) Uiso 1 1 d . . . O323 O 0.6368(11) 0.6060(11) 0.0665(10) 0.382(15) Uiso 1 1 d . . . O324 O 0.7404(10) 0.0054(10) 0.3628(8) 0.323(12) Uiso 1 1 d . . . O325 O 0.0439(13) 0.9972(14) 0.9738(11) 0.441(18) Uiso 1 1 d . . . O326 O 0.7756(11) 0.7541(11) 0.4402(9) 0.371(14) Uiso 1 1 d . . . O327 O 0.9807(12) 0.0155(12) 0.1663(10) 0.393(15) Uiso 1 1 d . . . O328 O 0.3910(12) 0.3969(12) 0.0673(11) 0.410(16) Uiso 1 1 d . . . O329 O 0.8630(12) 0.0635(12) 0.2417(10) 0.193(11) Uiso 0.50 1 d P . . O330 O 0.2031(11) 0.3576(12) 0.1886(10) 0.355(15) Uiso 1 1 d . . . O331 O 0.4115(12) 0.8524(11) 0.1109(10) 0.348(13) Uiso 1 1 d . K . O332 O 0.3717(11) 0.9093(11) 0.1451(9) 0.359(13) Uiso 1 1 d . . . O333 O 0.4745(12) 0.8566(13) 0.2690(11) 0.413(17) Uiso 1 1 d . . . O334 O 0.1774(12) 0.7340(12) 0.0276(10) 0.390(15) Uiso 1 1 d . . . O335 O 0.9501(11) 0.1431(11) 0.1094(9) 0.355(13) Uiso 1 1 d . . . O336 O 0.2781(12) 0.2468(12) 0.4316(10) 0.388(15) Uiso 1 1 d . . . O338 O 0.9834(11) 0.2466(11) -0.0039(10) 0.354(13) Uiso 1 1 d . . . O339 O 0.4670(17) 0.4200(17) 0.9701(14) 0.287(19) Uiso 0.50 1 d P . . O340 O 0.4444(16) 0.9932(16) 0.4761(14) 0.280(19) Uiso 0.50 1 d P . . O341 O 0.050(3) 0.210(3) 0.220(2) 0.44(4) Uiso 0.50 1 d P . . O342 O 0.6625(12) 0.1484(12) 0.2138(10) 0.202(12) Uiso 0.50 1 d P . . O343 O 0.7516(16) 0.4811(17) 0.0157(14) 0.268(18) Uiso 0.50 1 d P . . O344 O 0.2244(12) 0.9012(12) 0.2210(11) 0.191(12) Uiso 0.50 1 d P . . O345 O 0.373(2) 0.882(2) 0.355(2) 0.21(2) Uiso 0.25 1 d P . . O346 O 0.0771(16) 0.1666(17) 0.2286(15) 0.252(17) Uiso 0.50 1 d P . . O347 O 0.6295(19) 0.1617(19) 0.5988(16) 0.31(2) Uiso 0.50 1 d P . . O348 O 0.7607(18) 0.5885(18) 0.2475(15) 0.30(2) Uiso 0.50 1 d P . . O349 O 0.6559(10) 0.8436(10) 0.3609(9) 0.159(9) Uiso 0.50 1 d P . . O350 O 0.6214(15) 0.1384(15) 0.4483(13) 0.255(16) Uiso 0.50 1 d P . . O351 O 0.5390(14) 0.9576(14) 0.3928(11) 0.230(14) Uiso 0.50 1 d P . . O352 O 0.3800(19) 0.6262(19) 0.2238(16) 0.32(2) Uiso 0.50 1 d P . . O353 O 0.4922(19) 0.2459(19) 0.8682(16) 0.32(2) Uiso 0.50 1 d P . . O354 O 0.4199(16) 0.2670(16) 0.8976(14) 0.265(17) Uiso 0.50 1 d P . . O355 O 0.6568(18) 0.8363(19) 0.3216(17) 0.30(2) Uiso 0.50 1 d P . . O356 O 0.6202(15) 0.7547(16) 0.2251(14) 0.261(17) Uiso 0.50 1 d P . . O357 O 0.6459(10) 0.0837(9) 0.3991(8) 0.141(8) Uiso 0.50 1 d P . . O358 O 0.4228(17) 0.9299(17) 0.2069(14) 0.279(19) Uiso 0.50 1 d P . . O359 O 0.7295(14) 0.8086(14) 0.1615(12) 0.229(14) Uiso 0.50 1 d P . . O360 O 0.4000(18) 0.7343(18) 0.3655(16) 0.31(2) Uiso 0.50 1 d P . . O361 O 0.3771(18) 0.6343(19) 0.3391(16) 0.31(2) Uiso 0.50 1 d P . . O362 O 0.2506(17) 0.5279(17) 0.1523(14) 0.278(19) Uiso 0.50 1 d P . . O363 O 0.7924(10) 0.0719(11) 0.3643(8) 0.139(8) Uiso 0.50 1 d P . . O364 O 0.983(2) 0.068(2) 0.095(2) 0.20(2) Uiso 0.25 1 d P . . O365 O 0.8396(9) 0.1364(9) 0.2988(7) 0.141(8) Uiso 0.50 1 d P . . O366 O 0.6853(12) 0.8080(13) 0.2556(11) 0.209(13) Uiso 0.50 1 d P . . O367 O 0.9974(18) 0.5700(19) 0.6951(16) 0.30(2) Uiso 0.50 1 d P . . O368 O 0.389(3) 0.589(3) 0.392(3) 0.29(4) Uiso 0.25 1 d P . . O369 O 0.1794(17) 0.9316(16) 0.2565(13) 0.248(16) Uiso 0.50 1 d P . . O370 O 0.6918(16) 0.4702(16) 0.8750(13) 0.260(17) Uiso 0.50 1 d P . . O371 O 0.5680(18) 0.8589(18) 0.4392(17) 0.30(2) Uiso 0.50 1 d P . . O372 O 0.9320(16) 0.0334(16) 0.2092(13) 0.263(17) Uiso 0.50 1 d P . . O373 O 0.0533(14) 0.6156(14) 0.3501(12) 0.228(14) Uiso 0.50 1 d P . . O374 O 0.7752(16) 0.4187(17) 0.0171(15) 0.269(18) Uiso 0.50 1 d P . . O375 O 0.0132(12) 0.8393(12) 0.2443(10) 0.202(12) Uiso 0.50 1 d P . . O376 O 0.5927(19) 0.8683(18) 0.3542(16) 0.30(2) Uiso 0.50 1 d P . . O377 O 0.557(2) 0.633(2) 0.1941(18) 0.36(3) Uiso 0.50 1 d P . . O378 O 0.9784(13) 0.7784(13) 0.1026(11) 0.212(13) Uiso 0.50 1 d P . . O379 O 0.9219(14) 0.2580(14) 0.9646(12) 0.235(15) Uiso 0.50 1 d P . . O380 O 0.970(2) 0.295(2) 0.0392(19) 0.35(3) Uiso 0.50 1 d P . . O381 O 0.7710(17) 0.4409(18) -0.0241(15) 0.276(19) Uiso 0.50 1 d P . . O383 O 0.971(2) 0.117(2) 0.2127(17) 0.33(2) Uiso 0.50 1 d P . . O384 O 0.7205(19) 0.4855(19) 0.9435(16) 0.32(2) Uiso 0.50 1 d P . . O411 O 0.4651(14) 0.8165(14) 0.0972(13) 0.210(14) Uiso 0.50 1 d P K . O412 O 0.3641(18) 0.8504(17) 0.0801(15) 0.262(18) Uiso 0.50 1 d P . . O416 O 0.3898(12) 0.8173(11) 0.0598(10) 0.170(10) Uiso 0.50 1 d P K . O452 O 0.5833(9) 0.1605(9) 0.5113(8) 0.146(8) Uiso 0.50 1 d P . . O453 O 0.447(2) 0.916(2) 0.3780(16) 0.33(2) Uiso 0.50 1 d P . . O454 O 0.9584(15) 0.2356(14) 0.8977(12) 0.242(15) Uiso 0.50 1 d P . . O455 O 0.4500(15) 0.6840(15) 0.2222(13) 0.254(16) Uiso 0.50 1 d P . . O456 O 0.5541(19) 0.8538(19) 0.3870(18) 0.30(2) Uiso 0.50 1 d P . . O457 O 0.0764(19) 0.1461(19) 0.1815(18) 0.31(2) Uiso 0.50 1 d P . . O458 O 0.9070(17) 0.6369(17) 0.3327(14) 0.289(19) Uiso 0.50 1 d P . . O460 O 0.849(2) 0.735(2) 0.5943(17) 0.32(2) Uiso 0.50 1 d P . . O461 O 0.1150(18) 0.1402(19) 0.0723(15) 0.31(2) Uiso 0.50 1 d P . . O462 O 0.9215(16) 0.8093(16) 0.9575(14) 0.262(17) Uiso 0.50 1 d P . . O463 O 0.4379(17) 0.8090(15) 0.0660(14) 0.227(15) Uiso 0.50 1 d P . . O500 O 0.709(5) 0.185(4) 0.574(4) 0.36(5) Uiso 0.25 1 d P . . O501 O 0.399(2) 0.281(3) 0.952(2) 0.18(2) Uiso 0.25 1 d P . . 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 Pd1X 0.0564(5) 0.1288(9) 0.0587(5) 0.0077(5) 0.0218(4) -0.0089(5) Pd2X 0.0306(3) 0.0551(4) 0.0457(4) 0.0104(3) 0.0073(3) 0.0081(3) Pd3X 0.0396(4) 0.0629(5) 0.0415(4) 0.0070(3) 0.0022(3) 0.0240(3) Pd4X 0.0928(8) 0.0949(8) 0.2077(15) -0.0456(9) -0.0189(8) 0.0658(7) Pd5X 0.0775(6) 0.0621(5) 0.0688(6) -0.0097(4) 0.0000(5) -0.0053(4) Pd6X 0.0698(5) 0.0663(5) 0.0697(6) 0.0263(4) -0.0226(4) -0.0062(4) N20H 0.087(7) 0.077(7) 0.056(6) -0.009(5) 0.005(5) 0.000(6) C20H 0.088(10) 0.135(13) 0.046(7) -0.001(7) -0.005(6) 0.010(9) C21H 0.073(9) 0.150(13) 0.064(8) 0.022(8) 0.006(7) 0.030(9) C22H 0.082(9) 0.132(13) 0.058(8) -0.004(8) 0.026(7) -0.007(9) C23H 0.093(10) 0.083(9) 0.070(8) 0.006(7) 0.018(7) 0.005(7) C24H 0.093(10) 0.068(8) 0.060(7) -0.003(6) 0.004(7) 0.008(7) N21H 0.081(8) 0.110(9) 0.070(7) 0.014(6) 0.009(6) -0.002(7) N22H 0.064(7) 0.120(9) 0.063(7) 0.011(6) 0.003(5) 0.003(6) N23H 0.078(7) 0.113(9) 0.057(6) 0.003(6) 0.000(5) -0.005(7) C25H 0.077(10) 0.179(18) 0.046(8) -0.019(9) 0.014(7) -0.022(11) C26H 0.082(10) 0.144(14) 0.048(7) 0.005(8) 0.001(6) 0.008(10) C27H 0.105(12) 0.124(13) 0.056(8) 0.010(8) -0.015(7) 0.041(11) N24H 0.069(7) 0.132(11) 0.096(8) -0.052(8) 0.010(6) 0.038(7) C28H 0.079(10) 0.089(11) 0.129(13) -0.047(10) 0.039(9) 0.003(9) C29H 0.085(10) 0.115(11) 0.079(9) -0.004(8) 0.014(7) 0.045(9) C30H 0.086(10) 0.084(10) 0.070(8) -0.014(7) 0.024(7) -0.015(8) C31H 0.091(10) 0.163(16) 0.063(8) -0.026(9) -0.009(7) 0.063(12) C32H 0.108(11) 0.078(9) 0.082(9) -0.031(7) 0.028(8) 0.016(8) N25H 0.057(6) 0.102(8) 0.079(7) -0.002(6) 0.002(5) -0.005(6) C33H 0.070(9) 0.117(12) 0.068(8) -0.012(8) 0.015(7) -0.006(9) C34H 0.072(9) 0.133(13) 0.085(10) 0.007(9) 0.004(7) -0.003(9) C35H 0.092(10) 0.095(11) 0.077(9) -0.008(8) 0.017(8) -0.011(9) C36H 0.086(10) 0.117(12) 0.093(10) 0.016(9) -0.019(8) 0.015(10) C37H 0.073(9) 0.138(13) 0.069(8) 0.016(8) 0.003(7) -0.007(9) N40H 0.066(5) 0.068(5) 0.048(5) 0.017(4) 0.008(4) 0.034(4) C40H 0.100(8) 0.077(8) 0.037(5) 0.004(5) 0.002(5) 0.037(6) C41H 0.091(8) 0.069(7) 0.050(6) 0.017(5) 0.011(5) 0.036(6) C42H 0.078(7) 0.056(6) 0.044(5) 0.007(5) 0.011(5) 0.026(5) C43H 0.096(8) 0.064(7) 0.045(6) 0.007(5) -0.001(5) 0.031(6) C44H 0.081(7) 0.076(7) 0.035(5) 0.006(5) 0.000(5) 0.034(6) N41H 0.057(5) 0.073(6) 0.049(5) 0.018(4) 0.013(4) 0.022(4) N42H 0.126(8) 0.077(7) 0.047(5) 0.012(5) 0.025(5) 0.043(6) N43H 0.089(6) 0.064(5) 0.065(6) 0.022(5) 0.027(5) 0.032(5) C45H 0.069(7) 0.082(8) 0.050(6) 0.022(6) 0.014(5) 0.029(6) C46H 0.058(6) 0.063(7) 0.050(6) 0.021(5) 0.018(5) 0.020(5) C47H 0.101(8) 0.047(6) 0.056(6) 0.016(5) 0.018(6) 0.021(6) N44H 0.056(5) 0.068(6) 0.063(6) 0.024(5) -0.009(4) 0.007(4) C48H 0.069(7) 0.069(7) 0.063(7) 0.002(6) -0.019(5) 0.020(6) C49H 0.052(6) 0.053(6) 0.056(6) 0.012(5) -0.002(5) 0.008(5) C50H 0.039(5) 0.065(6) 0.056(6) 0.026(5) 0.012(4) 0.017(4) C51H 0.052(6) 0.067(7) 0.061(6) 0.020(5) 0.013(5) 0.014(5) C52H 0.065(6) 0.059(6) 0.064(7) 0.017(6) -0.013(5) 0.002(5) N45H 0.095(7) 0.055(6) 0.058(6) 0.010(4) 0.022(5) 0.011(5) C53H 0.136(11) 0.058(7) 0.050(7) 0.017(6) 0.020(7) 0.017(7) C54H 0.151(12) 0.060(7) 0.058(7) 0.015(6) 0.021(7) 0.043(7) C55H 0.130(10) 0.062(7) 0.046(6) 0.022(5) 0.013(6) 0.033(7) C56H 0.123(10) 0.067(8) 0.073(8) 0.029(6) 0.026(7) 0.024(7) C57H 0.134(11) 0.049(6) 0.044(6) 0.007(5) 0.013(6) 0.015(6) N60H 0.038(4) 0.046(4) 0.050(4) 0.004(3) 0.003(3) 0.009(3) C60H 0.046(5) 0.068(7) 0.061(6) 0.002(5) 0.010(5) 0.016(5) C61H 0.046(5) 0.066(7) 0.061(6) 0.008(5) 0.005(5) 0.004(5) C62H 0.064(7) 0.056(6) 0.061(7) 0.002(5) -0.012(5) 0.012(5) C63H 0.067(7) 0.060(6) 0.054(6) 0.005(5) 0.011(5) 0.020(5) C64H 0.036(5) 0.073(7) 0.051(6) 0.003(5) 0.007(4) 0.010(5) N61H 0.062(5) 0.066(6) 0.068(6) 0.013(5) 0.003(4) 0.010(5) N62H 0.083(6) 0.055(5) 0.054(5) 0.002(4) -0.003(4) 0.020(5) N63H 0.081(7) 0.059(6) 0.079(7) 0.014(5) -0.015(5) 0.014(5) C65H 0.070(7) 0.055(7) 0.070(7) 0.019(6) -0.022(6) 0.008(6) C66H 0.083(8) 0.056(7) 0.065(7) 0.016(6) -0.010(6) 0.019(6) C67H 0.108(10) 0.059(7) 0.060(7) 0.010(6) -0.016(7) 0.028(7) N64H 0.063(6) 0.074(7) 0.075(6) 0.025(5) -0.019(5) 0.004(5) C68H 0.073(8) 0.057(7) 0.086(8) -0.005(6) -0.015(6) -0.006(6) C69H 0.062(7) 0.061(7) 0.099(10) 0.010(7) -0.013(7) -0.002(6) C70H 0.068(7) 0.044(6) 0.082(8) 0.014(6) -0.015(6) 0.004(5) C71H 0.077(8) 0.069(8) 0.090(9) -0.002(7) -0.014(7) 0.008(7) C72H 0.076(8) 0.072(8) 0.099(10) 0.025(8) -0.014(7) 0.011(7) N65H 0.100(8) 0.093(9) 0.106(9) -0.006(7) -0.038(7) 0.055(7) C73H 0.117(12) 0.073(9) 0.099(11) -0.009(8) -0.034(9) 0.047(9) C74H 0.103(9) 0.061(7) 0.076(8) 0.001(6) -0.026(7) 0.015(7) C75H 0.129(11) 0.059(7) 0.061(7) -0.007(6) -0.027(7) 0.040(8) C76H 0.083(9) 0.074(9) 0.084(9) 0.014(7) -0.007(7) 0.010(7) C77H 0.111(10) 0.058(8) 0.080(9) -0.003(6) -0.019(7) 0.030(7) N80H 0.038(4) 0.069(5) 0.042(4) -0.002(4) -0.005(3) 0.026(4) C80H 0.051(5) 0.066(6) 0.048(5) 0.001(5) 0.000(4) 0.027(5) C81H 0.040(5) 0.083(7) 0.044(5) -0.001(5) -0.003(4) 0.025(5) C82H 0.044(5) 0.070(7) 0.056(6) 0.007(5) -0.004(4) 0.021(5) C83H 0.046(6) 0.101(8) 0.049(6) 0.011(6) 0.004(4) 0.026(5) C84H 0.051(6) 0.099(8) 0.050(6) 0.023(6) 0.005(5) 0.031(6) N81H 0.043(4) 0.062(5) 0.054(5) 0.004(4) 0.004(4) 0.020(4) N82H 0.038(4) 0.105(7) 0.057(5) 0.001(5) -0.002(4) 0.025(4) N83H 0.042(4) 0.115(7) 0.050(5) 0.003(5) 0.002(4) 0.032(5) C85H 0.046(5) 0.077(7) 0.044(5) 0.000(5) 0.006(4) 0.018(5) C86H 0.038(5) 0.104(8) 0.057(6) 0.004(6) 0.000(5) 0.026(5) C87H 0.041(5) 0.066(6) 0.051(6) 0.004(5) 0.002(4) 0.023(4) N84H 0.037(4) 0.067(5) 0.054(5) 0.009(4) 0.008(3) 0.018(4) C88H 0.036(5) 0.065(6) 0.056(6) 0.011(5) 0.004(4) 0.013(4) C89H 0.040(5) 0.070(6) 0.049(5) 0.012(5) 0.008(4) 0.012(4) C90H 0.048(5) 0.080(7) 0.055(6) 0.017(5) 0.009(4) 0.035(5) C91H 0.047(5) 0.075(7) 0.058(6) 0.010(5) 0.009(5) 0.032(5) C92H 0.042(5) 0.087(7) 0.057(6) 0.012(5) 0.010(5) 0.025(5) N85H 0.041(5) 0.116(8) 0.051(5) -0.001(5) 0.004(4) 0.005(5) C93H 0.054(7) 0.181(14) 0.045(6) 0.031(8) 0.007(5) 0.032(8) C94H 0.048(6) 0.133(11) 0.072(8) 0.017(7) 0.007(6) 0.035(7) C95H 0.053(6) 0.121(10) 0.040(6) 0.004(6) 0.005(5) 0.024(6) C96H 0.044(6) 0.137(11) 0.071(8) 0.004(7) 0.017(5) 0.027(6) C97H 0.045(6) 0.155(12) 0.071(8) 0.005(8) 0.013(6) 0.028(7) N10X 0.142(12) 0.203(16) 0.079(8) 0.056(10) 0.051(8) 0.026(12) N11X 0.085(8) 0.130(10) 0.113(10) 0.029(8) -0.023(7) -0.044(8) N20X 0.062(5) 0.065(5) 0.060(5) 0.009(4) 0.014(4) 0.003(4) N21X 0.043(4) 0.075(5) 0.042(4) 0.012(4) 0.014(3) 0.014(4) N30X 0.053(4) 0.065(5) 0.045(4) 0.009(4) 0.005(3) 0.029(4) N31X 0.036(4) 0.083(6) 0.062(5) 0.010(4) 0.009(4) 0.017(4) N50X 0.132(12) 0.137(12) 0.147(13) -0.074(10) -0.063(10) -0.006(10) N51X 0.086(8) 0.092(8) 0.123(10) 0.022(7) -0.007(7) -0.011(6) N60X 0.092(7) 0.091(7) 0.084(7) 0.038(6) -0.052(6) -0.032(6) N61X 0.067(6) 0.089(7) 0.069(6) 0.035(5) -0.018(5) -0.021(5) Pd1Y 0.0435(4) 0.0509(4) 0.0513(4) 0.0072(3) 0.0161(3) 0.0160(3) Pd2Y 0.0402(4) 0.0488(4) 0.0749(5) 0.0135(4) 0.0275(3) 0.0171(3) Pd3Y 0.0500(4) 0.0513(4) 0.0408(4) 0.0141(3) 0.0060(3) 0.0219(3) Pd4Y 0.0384(3) 0.0374(4) 0.0433(4) 0.0026(3) 0.0077(3) 0.0089(3) Pd5Y 0.0412(4) 0.0441(4) 0.0508(4) 0.0039(3) 0.0065(3) 0.0132(3) Pd6Y 0.0494(4) 0.0547(4) 0.0349(4) 0.0078(3) -0.0007(3) 0.0129(3) N20L 0.040(4) 0.048(4) 0.054(4) 0.010(3) 0.002(3) 0.019(3) C20L 0.042(5) 0.056(6) 0.048(5) 0.010(4) 0.005(4) 0.025(4) C21L 0.037(5) 0.060(6) 0.049(5) 0.005(4) 0.005(4) 0.017(4) C22L 0.045(5) 0.057(6) 0.054(6) 0.002(4) 0.005(4) 0.025(4) C23L 0.052(6) 0.084(7) 0.062(6) -0.012(5) -0.012(5) 0.037(5) C24L 0.048(5) 0.068(6) 0.061(6) -0.003(5) -0.004(4) 0.030(5) N21L 0.055(5) 0.061(5) 0.052(5) 0.002(4) 0.010(4) 0.035(4) N22L 0.055(5) 0.068(5) 0.051(5) -0.012(4) -0.004(4) 0.031(4) N23L 0.057(5) 0.065(5) 0.050(5) 0.006(4) 0.006(4) 0.029(4) C25L 0.042(5) 0.054(6) 0.054(6) -0.001(4) 0.002(4) 0.020(4) C26L 0.043(5) 0.070(7) 0.053(6) 0.001(5) 0.003(4) 0.021(5) C27L 0.047(5) 0.052(6) 0.058(6) 0.010(5) 0.003(5) 0.015(4) N24L 0.049(4) 0.057(5) 0.045(4) 0.014(4) 0.017(4) 0.020(4) C28L 0.038(5) 0.056(6) 0.047(5) 0.002(4) 0.011(4) 0.016(4) C29L 0.047(5) 0.053(5) 0.051(5) 0.005(4) 0.008(4) 0.024(4) C30L 0.045(5) 0.046(5) 0.049(5) 0.007(4) 0.012(4) 0.021(4) C31L 0.057(6) 0.054(6) 0.052(6) 0.009(5) 0.007(4) 0.022(5) C32L 0.065(6) 0.053(6) 0.056(6) 0.003(5) 0.018(5) 0.029(5) N25L 0.053(5) 0.054(5) 0.054(5) 0.008(4) 0.004(4) 0.028(4) C33L 0.049(5) 0.054(6) 0.058(6) 0.011(5) 0.001(5) 0.019(4) C34L 0.061(6) 0.062(6) 0.046(5) -0.006(5) -0.001(5) 0.030(5) C35L 0.054(6) 0.065(6) 0.056(6) -0.005(5) -0.002(5) 0.027(5) C36L 0.064(6) 0.087(8) 0.060(6) -0.008(6) -0.004(5) 0.043(6) C37L 0.061(6) 0.070(7) 0.057(6) -0.008(5) -0.003(5) 0.034(5) N40L 0.041(4) 0.046(4) 0.057(5) 0.010(4) 0.012(4) 0.007(4) C40L 0.050(6) 0.056(6) 0.057(6) 0.007(5) 0.000(5) -0.002(5) C41L 0.066(6) 0.057(6) 0.043(5) 0.005(5) 0.002(5) 0.003(5) C42L 0.054(5) 0.041(5) 0.052(6) 0.012(4) 0.005(4) -0.003(4) C43L 0.053(6) 0.045(5) 0.051(6) 0.002(4) 0.007(4) -0.006(4) C44L 0.067(6) 0.068(7) 0.049(6) 0.013(5) 0.015(5) 0.024(6) N41L 0.061(5) 0.057(5) 0.044(4) 0.003(4) 0.012(4) -0.017(4) N42L 0.066(5) 0.063(5) 0.035(4) 0.000(4) 0.000(4) -0.001(4) N43L 0.065(5) 0.065(5) 0.039(4) -0.001(4) 0.009(4) -0.004(4) C45L 0.067(6) 0.059(6) 0.046(6) 0.005(5) 0.003(5) 0.010(5) C46L 0.062(6) 0.054(6) 0.036(5) -0.001(4) 0.004(4) -0.008(5) C47L 0.073(7) 0.066(7) 0.030(5) 0.001(4) 0.004(4) 0.001(5) N44L 0.055(5) 0.055(5) 0.042(4) 0.010(4) 0.001(4) 0.007(4) C48L 0.064(6) 0.051(6) 0.051(6) 0.002(5) 0.013(5) -0.016(5) C49L 0.063(6) 0.071(7) 0.035(5) 0.001(5) 0.008(4) -0.015(5) C50L 0.063(6) 0.064(6) 0.039(5) 0.005(5) 0.000(4) 0.003(5) C51L 0.057(6) 0.059(6) 0.040(5) 0.004(4) -0.001(4) -0.011(5) C52L 0.062(6) 0.062(6) 0.039(5) 0.001(5) 0.010(4) -0.013(5) N45L 0.053(4) 0.038(4) 0.041(4) 0.004(3) 0.006(3) -0.001(3) C53L 0.064(6) 0.052(6) 0.035(5) 0.004(4) 0.018(4) -0.003(5) C54L 0.078(7) 0.064(7) 0.031(5) 0.003(5) 0.010(5) -0.004(5) C55L 0.056(6) 0.062(6) 0.036(5) 0.000(4) 0.003(4) -0.018(5) C56L 0.045(5) 0.068(7) 0.050(6) -0.002(5) 0.013(4) -0.007(5) C57L 0.053(6) 0.069(7) 0.037(5) 0.009(5) 0.009(4) 0.005(5) N60L 0.042(4) 0.048(4) 0.049(4) 0.003(3) 0.008(3) 0.016(3) C60L 0.044(5) 0.059(6) 0.063(6) 0.013(5) 0.002(5) 0.016(5) C61L 0.051(6) 0.075(7) 0.049(6) 0.010(5) -0.003(4) 0.024(5) C62L 0.043(5) 0.047(5) 0.048(5) 0.001(4) 0.010(4) 0.009(4) C63L 0.038(5) 0.050(6) 0.056(6) 0.010(4) 0.005(4) 0.012(4) C64L 0.043(5) 0.059(6) 0.057(6) 0.003(5) -0.001(4) 0.021(5) N61L 0.050(5) 0.056(5) 0.049(4) 0.013(4) 0.008(4) 0.020(4) N62L 0.050(5) 0.057(5) 0.046(4) 0.006(4) 0.003(4) 0.013(4) N63L 0.051(4) 0.059(5) 0.039(4) 0.014(4) 0.002(3) 0.020(4) C65L 0.055(6) 0.052(6) 0.048(5) 0.009(4) 0.015(4) 0.023(5) C66L 0.055(6) 0.060(6) 0.036(5) 0.009(4) 0.004(4) 0.023(5) C67L 0.046(5) 0.046(5) 0.049(5) 0.012(4) 0.004(4) 0.011(4) N64L 0.049(5) 0.058(5) 0.041(4) 0.012(4) 0.002(3) 0.006(4) C68L 0.056(6) 0.058(6) 0.052(6) 0.011(5) -0.006(5) 0.001(5) C69L 0.060(6) 0.050(6) 0.050(5) 0.013(4) -0.009(4) 0.011(5) C70L 0.056(6) 0.056(6) 0.037(5) 0.017(4) 0.002(4) 0.007(5) C71L 0.051(5) 0.069(7) 0.047(5) 0.014(5) 0.001(4) 0.016(5) C72L 0.055(6) 0.062(6) 0.054(6) 0.017(5) 0.006(5) 0.016(5) N65L 0.045(4) 0.043(4) 0.056(5) 0.004(4) 0.008(3) 0.018(3) C73L 0.055(6) 0.060(6) 0.055(6) 0.014(5) 0.008(5) 0.020(5) C74L 0.064(6) 0.060(6) 0.054(6) 0.023(5) 0.000(5) 0.018(5) C75L 0.049(5) 0.044(5) 0.048(5) 0.007(4) 0.001(4) 0.013(4) C76L 0.051(6) 0.052(6) 0.064(6) 0.010(5) 0.009(5) 0.019(5) C77L 0.052(5) 0.043(5) 0.057(6) 0.020(4) 0.012(4) 0.014(4) N80L 0.046(4) 0.046(4) 0.034(4) -0.003(3) 0.004(3) 0.014(3) C80L 0.044(5) 0.047(5) 0.038(5) 0.005(4) 0.015(4) 0.009(4) C81L 0.050(5) 0.047(5) 0.034(4) 0.010(4) 0.011(4) 0.021(4) C82L 0.051(5) 0.045(5) 0.041(5) 0.015(4) 0.011(4) 0.018(4) C83L 0.055(5) 0.040(5) 0.043(5) 0.010(4) 0.019(4) 0.017(4) C84L 0.053(5) 0.050(5) 0.038(5) 0.013(4) 0.018(4) 0.014(4) N81L 0.057(4) 0.051(4) 0.042(4) 0.019(3) 0.013(3) 0.022(4) N82L 0.051(4) 0.043(4) 0.049(4) 0.011(3) 0.013(3) 0.016(3) N83L 0.055(4) 0.056(5) 0.038(4) 0.015(4) 0.015(3) 0.024(4) C85L 0.048(5) 0.044(5) 0.046(5) 0.005(4) 0.011(4) 0.014(4) C86L 0.052(5) 0.044(5) 0.051(5) 0.018(4) 0.011(4) 0.016(4) C87L 0.043(5) 0.045(5) 0.050(5) 0.010(4) 0.014(4) 0.015(4) N84L 0.058(4) 0.051(4) 0.038(4) 0.018(3) 0.008(3) 0.025(4) C88L 0.068(6) 0.057(6) 0.039(5) 0.009(4) 0.012(4) 0.023(5) C89L 0.069(6) 0.063(6) 0.051(5) 0.020(5) 0.025(5) 0.044(5) C90L 0.059(6) 0.055(6) 0.047(5) 0.018(4) 0.003(4) 0.026(5) C91L 0.051(5) 0.066(6) 0.046(5) 0.014(5) 0.011(4) 0.026(5) C92L 0.059(6) 0.061(6) 0.045(5) 0.019(5) 0.008(4) 0.032(5) N85L 0.054(5) 0.050(5) 0.055(5) 0.010(4) 0.012(4) 0.018(4) C93L 0.072(6) 0.050(6) 0.056(6) 0.016(5) 0.019(5) 0.034(5) C94L 0.068(6) 0.055(6) 0.052(6) 0.019(5) 0.018(5) 0.028(5) C95L 0.057(5) 0.041(5) 0.053(6) 0.008(4) 0.015(4) 0.018(4) C96L 0.071(6) 0.053(6) 0.054(6) 0.023(5) 0.030(5) 0.029(5) C97L 0.071(6) 0.050(6) 0.050(5) 0.015(4) 0.022(5) 0.030(5) N10Y 0.050(5) 0.068(6) 0.074(6) 0.009(4) 0.028(4) 0.018(4) N11Y 0.046(5) 0.077(6) 0.071(6) 0.011(5) 0.009(4) 0.013(4) N20Y 0.064(6) 0.041(5) 0.137(9) 0.015(5) 0.051(6) 0.014(4) N21Y 0.062(5) 0.070(6) 0.121(9) 0.027(6) 0.038(6) 0.033(5) N30Y 0.049(4) 0.056(5) 0.058(5) 0.024(4) 0.011(4) 0.026(4) N31Y 0.048(4) 0.056(5) 0.044(4) 0.018(4) 0.006(3) 0.019(4) N40Y 0.039(4) 0.044(4) 0.056(5) -0.005(3) -0.001(3) 0.008(3) N41Y 0.047(4) 0.051(5) 0.078(6) 0.005(4) 0.007(4) 0.016(4) N50Y 0.071(6) 0.053(5) 0.077(6) -0.011(4) -0.001(5) 0.019(4) N51Y 0.046(4) 0.062(5) 0.070(6) 0.018(4) 0.007(4) 0.009(4) N60Y 0.071(5) 0.090(6) 0.038(4) 0.017(4) -0.002(4) 0.040(5) N61Y 0.071(5) 0.074(6) 0.042(4) 0.015(4) 0.005(4) 0.029(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1X N85H 2.005(8) . ? Pd1X N25H 2.011(11) . ? Pd1X N11X 2.064(13) . ? Pd1X N10X 2.069(11) . ? Pd2X N60H 2.023(7) . ? Pd2X N84H 2.045(7) . ? Pd2X N21X 2.050(8) . ? Pd2X N20X 2.088(8) . ? Pd3X N40H 2.031(8) . ? Pd3X N80H 2.044(7) . ? Pd3X N31X 2.060(7) . ? Pd3X N30X 2.068(7) . ? Pd4X N65H 2.044(12) . ? Pd4X N24H 2.048(14) . ? Pd4X N41X 2.09(2) . ? Pd4X N40X 2.252(17) . ? Pd5X N20H 2.002(10) . ? Pd5X N45H 2.030(9) . ? Pd5X N51X 2.065(11) . ? Pd5X N50X 2.098(13) . ? Pd6X N64H 2.036(10) . ? Pd6X N44H 2.042(8) . ? Pd6X N61X 2.075(9) . ? Pd6X N60X 2.081(9) . ? N20H C24H 1.304(15) . ? N20H C20H 1.347(16) . ? C20H C21H 1.343(17) . ? C21H C22H 1.38(2) . ? C22H C23H 1.439(19) . ? C22H C25H 1.558(19) . ? C23H C24H 1.382(17) . ? N21H C26H 1.377(16) . ? N21H C25H 1.39(2) . ? N22H C27H 1.309(17) . ? N22H C25H 1.34(2) . ? N23H C26H 1.332(18) . ? N23H C27H 1.357(17) . ? C26H C35H 1.49(2) . ? C27H C30H 1.43(2) . ? N24H C32H 1.384(16) . ? N24H C28H 1.407(19) . ? C28H C29H 1.31(2) . ? C29H C30H 1.402(18) . ? C30H C31H 1.32(2) . ? C31H C32H 1.389(19) . ? N25H C33H 1.307(17) . ? N25H C37H 1.320(15) . ? C33H C34H 1.401(19) . ? C34H C35H 1.448(18) . ? C35H C36H 1.358(19) . ? C36H C37H 1.392(19) . ? N40H C44H 1.322(11) . ? N40H C40H 1.355(12) . ? C40H C41H 1.381(14) . ? C41H C42H 1.346(13) . ? C42H C43H 1.381(13) . ? C42H C45H 1.461(14) . ? C43H C44H 1.375(13) . ? N41H C45H 1.334(12) . ? N41H C46H 1.357(12) . ? N42H C47H 1.341(13) . ? N42H C45H 1.396(13) . ? N43H C46H 1.339(12) . ? N43H C47H 1.349(13) . ? C46H C50H 1.456(12) . ? C47H C55H 1.476(14) . ? N44H C52H 1.314(12) . ? N44H C48H 1.398(13) . ? C48H C49H 1.342(13) . ? C49H C50H 1.386(13) . ? C50H C51H 1.425(13) . ? C51H C52H 1.390(13) . ? N45H C57H 1.306(13) . ? N45H C53H 1.375(14) . ? C53H C54H 1.323(14) . ? C54H C55H 1.358(14) . ? C55H C56H 1.412(15) . ? C56H C57H 1.388(14) . ? N60H C64H 1.348(11) . ? N60H C60H 1.357(11) . ? C60H C61H 1.356(13) . ? C61H C62H 1.407(14) . ? C62H C63H 1.374(13) . ? C62H C65H 1.509(14) . ? C63H C64H 1.384(13) . ? N61H C65H 1.322(13) . ? N61H C66H 1.375(13) . ? N62H C65H 1.338(14) . ? N62H C67H 1.338(13) . ? N63H C66H 1.317(14) . ? N63H C67H 1.375(15) . ? C66H C70H 1.415(15) . ? C67H C75H 1.519(17) . ? N64H C68H 1.322(13) . ? N64H C72H 1.368(15) . ? C68H C69H 1.353(15) . ? C69H C70H 1.393(16) . ? C70H C71H 1.369(14) . ? C71H C72H 1.402(16) . ? N65H C73H 1.288(17) . ? N65H C77H 1.328(15) . ? C73H C74H 1.433(18) . ? C74H C75H 1.428(15) . ? C75H C76H 1.340(17) . ? C76H C77H 1.310(17) . ? N80H C84H 1.331(11) . ? N80H C80H 1.337(11) . ? C80H C81H 1.390(12) . ? C81H C82H 1.353(12) . ? C82H C83H 1.375(13) . ? C82H C85H 1.506(13) . ? C83H C84H 1.364(12) . ? N81H C87H 1.348(11) . ? N81H C85H 1.353(11) . ? N82H C85H 1.306(11) . ? N82H C86H 1.372(11) . ? N83H C87H 1.337(11) . ? N83H C86H 1.340(12) . ? C86H C95H 1.448(13) . ? C87H C90H 1.501(12) . ? N84H C88H 1.328(11) . ? N84H C92H 1.345(11) . ? C88H C89H 1.344(12) . ? C89H C90H 1.373(12) . ? C90H C91H 1.411(13) . ? C91H C92H 1.341(13) . ? N85H C93H 1.298(13) . ? N85H C97H 1.380(14) . ? C93H C94H 1.390(15) . ? C94H C95H 1.340(14) . ? C95H C96H 1.422(14) . ? C96H C97H 1.403(15) . ? N10X C10X 1.33(2) . ? N10X C12X 1.38(3) . ? N10X C13X 1.43(2) . ? N11X C15X 1.47(2) . ? N11X C14X 1.53(2) . ? N11X C11X 1.69(2) . ? N20X C22X 1.407(15) . ? N20X C23X 1.417(14) . ? N20X C20X 1.526(15) . ? N21X C24X 1.457(13) . ? N21X C25X 1.472(12) . ? N21X C21X 1.486(14) . ? N30X C32X 1.464(12) . ? N30X C33X 1.481(12) . ? N30X C30X 1.511(12) . ? N31X C31X 1.462(13) . ? N31X C34X 1.516(13) . ? N31X C35X 1.573(14) . ? N40X C43X 1.284(19) . ? N40X C40X 1.47(3) . ? N40X C42X 1.59(2) . ? N41X C44X 1.41(3) . ? N41X C45X 1.58(3) . ? N41X C41X 1.59(3) . ? N50X C50X 1.34(2) . ? N50X C53X 1.51(2) . ? N50X C52X 1.53(2) . ? N51X C54X 1.409(19) . ? N51X C51X 1.534(19) . ? N51X C55X 1.566(19) . ? N60X C63X 1.415(17) . ? N60X C62X 1.474(18) . ? N60X C60X 1.545(16) . ? N61X C61X 1.414(16) . ? N61X C65X 1.434(17) . ? N61X C64X 1.444(16) . ? C10X C11X 1.28(3) . ? C20X C21X 1.394(17) . ? C30X C31X 1.468(12) . ? C40X C41X 1.459(19) . ? C50X C51X 1.410(17) . ? C60X C61X 1.424(19) . ? Pd1Y N65L 2.030(7) . ? Pd1Y N85L 2.041(7) . ? Pd1Y N11Y 2.043(8) . ? Pd1Y N10Y 2.062(7) . ? Pd2Y N24L 2.024(7) . ? Pd2Y N40L 2.039(7) . ? Pd2Y N20Y 2.062(8) . ? Pd2Y N21Y 2.066(9) . ? Pd3Y N84L 2.044(6) . ? Pd3Y N25L 2.056(7) . ? Pd3Y N31Y 2.060(7) . ? Pd3Y N30Y 2.066(7) . ? Pd4Y N45L 2.024(7) . ? Pd4Y N80L 2.045(7) . ? Pd4Y N40Y 2.053(7) . ? Pd4Y N41Y 2.065(8) . ? Pd5Y N20L 2.032(7) . ? Pd5Y N60L 2.044(7) . ? Pd5Y N51Y 2.055(7) . ? Pd5Y N50Y 2.057(8) . ? Pd6Y N64L 2.028(8) . ? Pd6Y N44L 2.043(7) . ? Pd6Y N60Y 2.045(8) . ? Pd6Y N61Y 2.066(8) . ? N20L C24L 1.334(10) . ? N20L C20L 1.341(10) . ? C20L C21L 1.337(11) . ? C21L C22L 1.387(11) . ? C22L C23L 1.400(12) . ? C22L C25L 1.496(12) . ? C23L C24L 1.390(13) . ? N21L C25L 1.321(10) . ? N21L C27L 1.352(11) . ? N22L C26L 1.336(11) . ? N22L C25L 1.342(11) . ? N23L C27L 1.334(11) . ? N23L C26L 1.347(11) . ? C26L C35L 1.487(13) . ? C27L C30L 1.482(12) . ? N24L C28L 1.338(10) . ? N24L C32L 1.351(12) . ? C28L C29L 1.358(11) . ? C29L C30L 1.405(12) . ? C30L C31L 1.350(12) . ? C31L C32L 1.373(12) . ? N25L C37L 1.307(11) . ? N25L C33L 1.368(11) . ? C33L C34L 1.328(12) . ? C34L C35L 1.406(12) . ? C35L C36L 1.383(13) . ? C36L C37L 1.359(13) . ? N40L C44L 1.315(11) . ? N40L C40L 1.339(11) . ? C40L C41L 1.350(12) . ? C41L C42L 1.387(12) . ? C42L C43L 1.378(12) . ? C42L C45L 1.436(12) . ? C43L C44L 1.391(12) . ? N41L C47L 1.318(11) . ? N41L C45L 1.357(11) . ? N42L C46L 1.333(11) . ? N42L C45L 1.359(11) . ? N43L C46L 1.330(11) . ? N43L C47L 1.347(11) . ? C46L C50L 1.498(12) . ? C47L C55L 1.508(12) . ? N44L C48L 1.329(11) . ? N44L C52L 1.352(11) . ? C48L C49L 1.364(12) . ? C49L C50L 1.426(12) . ? C50L C51L 1.355(12) . ? C51L C52L 1.384(12) . ? N45L C57L 1.327(10) . ? N45L C53L 1.366(10) . ? C53L C54L 1.393(12) . ? C54L C55L 1.362(12) . ? C55L C56L 1.392(12) . ? C56L C57L 1.386(12) . ? N60L C60L 1.339(11) . ? N60L C64L 1.346(10) . ? C60L C61L 1.404(13) . ? C61L C62L 1.368(12) . ? C62L C63L 1.402(12) . ? C62L C65L 1.458(12) . ? C63L C64L 1.358(12) . ? N61L C67L 1.324(11) . ? N61L C65L 1.365(11) . ? N62L C66L 1.331(11) . ? N62L C67L 1.355(11) . ? N63L C65L 1.308(11) . ? N63L C66L 1.377(11) . ? C66L C70L 1.450(12) . ? C67L C75L 1.469(12) . ? N64L C68L 1.319(11) . ? N64L C72L 1.345(11) . ? C68L C69L 1.348(13) . ? C69L C70L 1.385(12) . ? C70L C71L 1.374(12) . ? C71L C72L 1.365(13) . ? N65L C73L 1.336(11) . ? N65L C77L 1.362(10) . ? C73L C74L 1.392(13) . ? C74L C75L 1.384(12) . ? C75L C76L 1.364(12) . ? C76L C77L 1.357(12) . ? N80L C84L 1.346(10) . ? N80L C80L 1.348(10) . ? C80L C81L 1.357(11) . ? C81L C82L 1.412(11) . ? C82L C83L 1.368(11) . ? C82L C85L 1.476(12) . ? C83L C84L 1.362(11) . ? N81L C86L 1.329(10) . ? N81L C85L 1.346(10) . ? N82L C85L 1.341(10) . ? N82L C87L 1.342(10) . ? N83L C86L 1.298(10) . ? N83L C87L 1.339(10) . ? C86L C90L 1.501(12) . ? C87L C95L 1.496(11) . ? N84L C92L 1.332(10) . ? N84L C88L 1.360(11) . ? C88L C89L 1.371(12) . ? C89L C90L 1.387(12) . ? C90L C91L 1.363(12) . ? C91L C92L 1.414(12) . ? N85L C97L 1.347(11) . ? N85L C93L 1.362(11) . ? C93L C94L 1.364(12) . ? C94L C95L 1.389(12) . ? C95L C96L 1.363(12) . ? C96L C97L 1.360(12) . ? N10Y C10Y 1.430(15) . ? N10Y C12Y 1.446(15) . ? N10Y C13Y 1.507(15) . ? N11Y C11Y 1.419(17) . ? N11Y C14Y 1.451(18) . ? N11Y C15Y 1.515(17) . ? N20Y C22Y 1.431(17) . ? N20Y C20Y 1.445(17) . ? N20Y C23Y 1.484(17) . ? N21Y C24Y 1.381(17) . ? N21Y C25Y 1.437(14) . ? N21Y C21Y 1.565(18) . ? N30Y C32Y 1.471(11) . ? N30Y C33Y 1.490(12) . ? N30Y C30Y 1.496(11) . ? N31Y C34Y 1.478(13) . ? N31Y C31Y 1.493(11) . ? N31Y C35Y 1.519(12) . ? N40Y C40Y 1.506(12) . ? N40Y C42Y 1.513(12) . ? N40Y C43Y 1.522(11) . ? N41Y C44Y 1.484(12) . ? N41Y C45Y 1.488(13) . ? N41Y C41Y 1.489(14) . ? N50Y C55Y 1.445(14) . ? N50Y C50Y 1.454(14) . ? N50Y C52Y 1.499(14) . ? N51Y C53Y 1.462(14) . ? N51Y C54Y 1.485(13) . ? N51Y C51Y 1.510(15) . ? N60Y C60Y 1.451(19) . ? N60Y C63Y 1.453(14) . ? N60Y C62Y 1.455(15) . ? N61Y C61Y 1.461(15) . ? N61Y C65Y 1.464(12) . ? N61Y C64Y 1.492(13) . ? C10Y C11Y 1.299(19) . ? C20Y C21Y 1.295(19) . ? C30Y C31Y 1.467(13) . ? C40Y C41Y 1.464(15) . ? C50Y C51Y 1.448(16) . ? C60Y C61Y 1.44(2) . ? C10G C11G 1.401(9) . ? C10G C15G 1.445(9) . ? C11G C12G 1.431(10) . ? C12G C13G 1.372(9) . ? C13G C14G 1.456(9) . ? C13G C21G 1.469(10) . ? C14G C15G 1.399(9) . ? C14G C19G 1.467(9) . ? C15G C16G 1.399(9) . ? C16G C17G 1.362(10) . ? C17G C18G 1.424(10) . ? C18G C19G 1.396(10) . ? C19G C20G 1.492(10) . ? C20G C21G 1.398(10) . ? C30G C31G 1.429(19) . ? C30G C35G 1.465(18) . ? C31G C32G 1.402(19) . ? C32G C33G 1.359(18) . ? C33G C41G 1.483(18) . ? C33G C34G 1.489(18) . ? C34G C35G 1.438(18) . ? C34G C39G 1.514(19) . ? C35G C36G 1.377(18) . ? C36G C37G 1.315(19) . ? C37G C38G 1.462(19) . ? C38G C39G 1.393(19) . ? C39G C40G 1.540(19) . ? C40G C41G 1.397(19) . ? C50G C51G 1.43(2) . ? C50G C55G 1.475(18) . ? C51G C52G 1.42(2) . ? C52G C53G 1.376(18) . ? C53G C61G 1.468(19) . ? C53G C54G 1.486(18) . ? C54G C55G 1.424(18) . ? C54G C59G 1.516(19) . ? C55G C56G 1.385(19) . ? C56G C57G 1.35(2) . ? C57G C58G 1.44(2) . ? C58G C59G 1.404(19) . ? C59G C60G 1.521(19) . ? C60G C61G 1.392(18) . ? C70G C71G 1.426(18) . ? C70G C75G 1.492(18) . ? C71G C72G 1.42(2) . ? C72G C73G 1.389(19) . ? C73G C74G 1.479(18) . ? C73G C81G 1.502(19) . ? C74G C75G 1.427(18) . ? C74G C79G 1.502(19) . ? C75G C76G 1.377(19) . ? C76G C77G 1.333(19) . ? C77G C78G 1.43(2) . ? C78G C79G 1.40(2) . ? C79G C80G 1.534(19) . ? C80G C81G 1.410(18) . ? C10F C14F 1.390(14) 2_765 ? C10F C11F 1.458(16) . ? C11F C12F 1.459(16) . ? C11F C15F 1.473(18) . ? C12F C12F 1.384(10) 2_765 ? C12F C13F 1.461(15) . ? C13F C14F 1.412(16) . ? C13F C16F 1.477(18) . ? C14F C10F 1.390(14) 2_765 ? C15F C16F 1.357(18) . ? C20F C24F 1.16(2) 2_655 ? C20F C21F 1.51(2) . ? C21F C25F 1.44(2) . ? C21F C22F 1.49(2) . ? C22F C22F 1.22(3) 2_655 ? C22F C23F 1.519(19) . ? C23F C24F 1.424(19) . ? C23F C26F 1.44(2) . ? C24F C20F 1.16(2) 2_655 ? C25F C26F 1.34(2) . ? N10F O13F 1.46(2) . ? N10F O12F 1.46(2) . ? N10F O11F 1.47(2) . ? N16F O18F 1.45(2) . ? N16F O19F 1.46(2) . ? N16F O17F 1.47(2) . ? N10A O13A 1.145(11) . ? N10A O12A 1.204(12) . ? N10A O11A 1.281(12) . ? N15B O18B 1.234(14) . ? N15B O16B 1.237(14) . ? N15B O17B 1.242(13) . ? N15A O17A 1.247(14) . ? N15A O18A 1.250(14) . ? N15A O16A 1.252(13) . ? O19A O412 1.79(5) . ? N20A O21A 1.203(12) . ? N20A O22A 1.222(12) . ? N20A O23A 1.243(12) . ? N25A O27A 1.240(13) . ? N25A O26A 1.253(14) . ? N25A O28A 1.256(13) . ? N55A O57A 1.214(13) . ? N55A O58A 1.235(14) . ? N55A O56A 1.235(13) . ? N20B O23B 1.236(15) . ? N20B O22B 1.252(15) . ? N20B O21B 1.254(15) . ? N25B O28B 1.216(11) . ? N25B O27B 1.217(12) . ? N25B O26B 1.250(13) . ? N30A O32A 1.228(13) . ? N30A O33A 1.253(13) . ? N30A O31A 1.259(13) . ? N35A O37A 1.219(14) . ? N35A O38A 1.224(14) . ? N35A O36A 1.261(14) . ? N40A O41A 1.192(10) . ? N40A O43A 1.236(12) . ? N40A O42A 1.259(10) . ? N45A O48A 1.191(11) . ? N45A O46A 1.238(12) . ? N45A O47A 1.315(12) . ? N50A O52A 1.233(12) . ? N50A O51A 1.244(13) . ? N50A O53A 1.277(13) . ? N50B O52B 1.237(14) . ? N50B O53B 1.244(14) . ? N50B O51B 1.247(14) . ? N60A O62A 1.211(12) . ? N60A O61A 1.216(12) . ? N60A O63A 1.269(13) . ? N65A O67A 1.227(14) . ? N65A O66A 1.238(14) . ? N65A O68A 1.251(14) . ? O66B O69B 1.67(4) . ? N70A O72A 1.189(12) . ? N70A O73A 1.225(12) . ? N70A O71A 1.242(12) . ? O71A O500 1.69(12) 2_666 ? N75A O78A 1.225(13) . ? N75A O76A 1.252(13) . ? N75A O77A 1.266(14) . ? N75B O76B 1.249(15) . ? N75B O78B 1.253(15) . ? N75B O77B 1.256(15) . ? N80A O81A 1.221(13) . ? N80A O82A 1.223(12) . ? N80A O83A 1.266(12) . ? N80B O83B 1.243(14) . ? N80B O82B 1.244(14) . ? N80B O81B 1.248(14) . ? O85B O317 1.06(3) . ? N85A O87A 1.187(13) . ? N85A O86A 1.218(14) . ? N85A O88A 1.239(14) . ? N90A O92A 1.191(13) . ? N90A O93A 1.250(14) . ? N90A O91A 1.253(14) . ? N90B O91B 1.228(14) . ? N90B O93B 1.231(14) . ? N90B O92B 1.242(14) . ? O94B O103 1.74(7) 2_666 ? N10N O11N 1.238(14) . ? N10N O13N 1.238(14) . ? N10N O12N 1.240(14) . ? N15N O18N 1.214(13) . ? N15N O17N 1.221(13) . ? N15N O16N 1.258(13) . ? O16N O17N 1.33(3) 2_666 ? O17N O16N 1.33(3) 2_666 ? N20N O22N 1.236(14) . ? N20N O23N 1.243(14) . ? N20N O21N 1.246(14) . ? O24N O501 0.92(7) . ? N25N O26N 1.238(14) . ? N25N O28N 1.249(14) . ? N25N O27N 1.261(14) . ? N30N O31N 1.234(12) . ? N30N O32N 1.244(14) . ? N30N O33N 1.255(13) . ? O32N O143 1.67(3) . ? N40N O43N 1.232(15) . ? N40N O42N 1.241(15) . ? N40N O41N 1.243(15) . ? N50N O52N 1.233(14) . ? N50N O53N 1.242(14) . ? N50N O51N 1.248(14) . ? N90N O91N 1.213(13) . ? N90N O92N 1.243(14) . ? N90N O93N 1.252(13) . ? N10G O12G 1.242(15) . ? N10G O13G 1.243(15) . ? N10G O11G 1.243(15) . ? O103 O94B 1.74(7) 2_666 ? O104 O367 1.76(5) . ? O107 O363 0.88(3) . ? O119 O367 1.78(5) . ? O122 O144 1.49(3) . ? O127 O369 1.64(4) . ? O201 O344 1.20(3) . ? O201 O369 1.59(4) . ? O207 O462 1.65(4) . ? O218 O357 1.38(2) . ? O220 O357 1.60(3) . ? O301 O330 1.08(3) . ? O331 O412 1.59(5) . ? O331 O416 1.73(4) . ? O341 O346 1.64(7) . ? O343 O381 1.74(5) . ? O346 O457 1.51(5) . ? O349 O355 1.25(5) . ? O362 O370 1.82(5) 2_666 ? O370 O362 1.82(5) 2_666 ? O371 O456 1.68(6) . ? O374 O381 1.58(5) . ? O376 O456 1.54(6) . ? O411 O463 1.18(5) . ? O412 O416 1.39(5) . ? O416 O463 1.42(4) . ? O500 O71A 1.69(12) 2_666 ? 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 N85H Pd1X N25H 86.8(4) . . ? N85H Pd1X N11X 91.4(5) . . ? N25H Pd1X N11X 177.9(5) . . ? N85H Pd1X N10X 179.3(6) . . ? N25H Pd1X N10X 93.5(6) . . ? N11X Pd1X N10X 88.3(6) . . ? N60H Pd2X N84H 85.2(3) . . ? N60H Pd2X N21X 93.9(3) . . ? N84H Pd2X N21X 179.2(3) . . ? N60H Pd2X N20X 178.5(3) . . ? N84H Pd2X N20X 94.5(3) . . ? N21X Pd2X N20X 86.3(3) . . ? N40H Pd3X N80H 85.7(3) . . ? N40H Pd3X N31X 95.1(3) . . ? N80H Pd3X N31X 177.7(3) . . ? N40H Pd3X N30X 179.5(3) . . ? N80H Pd3X N30X 94.6(3) . . ? N31X Pd3X N30X 84.6(3) . . ? N65H Pd4X N24H 87.0(4) . . ? N65H Pd4X N41X 92.3(7) . . ? N24H Pd4X N41X 179.1(8) . . ? N65H Pd4X N40X 171.7(6) . . ? N24H Pd4X N40X 87.2(5) . . ? N41X Pd4X N40X 93.5(8) . . ? N20H Pd5X N45H 85.9(4) . . ? N20H Pd5X N51X 179.1(5) . . ? N45H Pd5X N51X 94.2(4) . . ? N20H Pd5X N50X 93.1(5) . . ? N45H Pd5X N50X 177.4(6) . . ? N51X Pd5X N50X 86.9(6) . . ? N64H Pd6X N44H 85.5(3) . . ? N64H Pd6X N61X 175.6(4) . . ? N44H Pd6X N61X 93.8(3) . . ? N64H Pd6X N60X 94.8(4) . . ? N44H Pd6X N60X 179.6(4) . . ? N61X Pd6X N60X 86.0(4) . . ? C24H N20H C20H 113.9(12) . . ? C24H N20H Pd5X 123.0(10) . . ? C20H N20H Pd5X 122.9(11) . . ? C21H C20H N20H 129.0(15) . . ? C20H C21H C22H 112.6(15) . . ? C21H C22H C23H 124.2(13) . . ? C21H C22H C25H 121.5(16) . . ? C23H C22H C25H 114.3(17) . . ? C24H C23H C22H 111.7(14) . . ? N20H C24H C23H 128.0(13) . . ? C26H N21H C25H 110.4(14) . . ? C27H N22H C25H 111.4(13) . . ? C26H N23H C27H 116.1(12) . . ? N22H C25H N21H 129.8(13) . . ? N22H C25H C22H 117.8(17) . . ? N21H C25H C22H 112.3(18) . . ? N23H C26H N21H 124.7(15) . . ? N23H C26H C35H 120.0(14) . . ? N21H C26H C35H 115.0(15) . . ? N22H C27H N23H 127.5(14) . . ? N22H C27H C30H 116.3(15) . . ? N23H C27H C30H 116.1(15) . . ? C32H N24H C28H 114.3(14) . . ? C32H N24H Pd4X 120.8(13) . . ? C28H N24H Pd4X 124.5(11) . . ? C29H C28H N24H 123.6(14) . . ? C28H C29H C30H 121.1(16) . . ? C31H C30H C29H 117.0(18) . . ? C31H C30H C27H 120.4(15) . . ? C29H C30H C27H 122.3(15) . . ? C30H C31H C32H 122.9(17) . . ? N24H C32H C31H 121.0(15) . . ? C33H N25H C37H 120.5(14) . . ? C33H N25H Pd1X 119.6(9) . . ? C37H N25H Pd1X 119.8(12) . . ? N25H C33H C34H 125.5(13) . . ? C33H C34H C35H 112.1(15) . . ? C36H C35H C34H 122.1(15) . . ? C36H C35H C26H 122.9(14) . . ? C34H C35H C26H 115.0(16) . . ? C35H C36H C37H 118.5(14) . . ? N25H C37H C36H 120.9(16) . . ? C44H N40H C40H 117.7(9) . . ? C44H N40H Pd3X 119.9(7) . . ? C40H N40H Pd3X 122.3(7) . . ? N40H C40H C41H 121.9(9) . . ? C42H C41H C40H 119.4(10) . . ? C41H C42H C43H 119.5(10) . . ? C41H C42H C45H 120.1(9) . . ? C43H C42H C45H 120.4(9) . . ? C44H C43H C42H 118.3(9) . . ? N40H C44H C43H 123.2(9) . . ? C45H N41H C46H 115.6(9) . . ? C47H N42H C45H 115.5(9) . . ? C46H N43H C47H 116.0(9) . . ? N41H C45H N42H 123.5(10) . . ? N41H C45H C42H 119.4(9) . . ? N42H C45H C42H 117.0(9) . . ? N43H C46H N41H 125.1(9) . . ? N43H C46H C50H 118.3(9) . . ? N41H C46H C50H 116.6(9) . . ? N42H C47H N43H 124.3(10) . . ? N42H C47H C55H 117.0(9) . . ? N43H C47H C55H 118.7(9) . . ? C52H N44H C48H 118.2(9) . . ? C52H N44H Pd6X 121.5(7) . . ? C48H N44H Pd6X 119.5(7) . . ? C49H C48H N44H 122.4(10) . . ? C48H C49H C50H 119.4(10) . . ? C49H C50H C51H 119.2(9) . . ? C49H C50H C46H 121.7(9) . . ? C51H C50H C46H 119.0(9) . . ? C52H C51H C50H 117.3(10) . . ? N44H C52H C51H 123.4(10) . . ? C57H N45H C53H 121.0(9) . . ? C57H N45H Pd5X 120.8(7) . . ? C53H N45H Pd5X 118.2(7) . . ? C54H C53H N45H 120.0(11) . . ? C53H C54H C55H 122.2(11) . . ? C54H C55H C56H 117.4(11) . . ? C54H C55H C47H 122.3(10) . . ? C56H C55H C47H 120.2(10) . . ? C57H C56H C55H 119.0(11) . . ? N45H C57H C56H 120.3(11) . . ? C64H N60H C60H 119.3(8) . . ? C64H N60H Pd2X 121.4(6) . . ? C60H N60H Pd2X 118.9(6) . . ? C61H C60H N60H 122.7(9) . . ? C60H C61H C62H 117.9(9) . . ? C63H C62H C61H 119.8(9) . . ? C63H C62H C65H 121.4(10) . . ? C61H C62H C65H 118.8(10) . . ? C62H C63H C64H 119.2(9) . . ? N60H C64H C63H 121.0(8) . . ? C65H N61H C66H 116.3(10) . . ? C65H N62H C67H 113.8(10) . . ? C66H N63H C67H 115.4(10) . . ? N61H C65H N62H 125.8(10) . . ? N61H C65H C62H 117.1(11) . . ? N62H C65H C62H 116.9(10) . . ? N63H C66H N61H 122.9(11) . . ? N63H C66H C70H 119.9(10) . . ? N61H C66H C70H 117.2(11) . . ? N62H C67H N63H 125.5(11) . . ? N62H C67H C75H 114.8(12) . . ? N63H C67H C75H 119.7(11) . . ? C68H N64H C72H 118.7(11) . . ? C68H N64H Pd6X 118.7(9) . . ? C72H N64H Pd6X 122.1(8) . . ? N64H C68H C69H 123.0(12) . . ? C68H C69H C70H 121.3(11) . . ? C71H C70H C69H 115.4(11) . . ? C71H C70H C66H 122.4(12) . . ? C69H C70H C66H 121.9(10) . . ? C70H C71H C72H 122.2(13) . . ? N64H C72H C71H 119.2(11) . . ? C73H N65H C77H 118.7(13) . . ? C73H N65H Pd4X 119.0(10) . . ? C77H N65H Pd4X 121.8(12) . . ? N65H C73H C74H 124.1(13) . . ? C75H C74H C73H 112.2(13) . . ? C76H C75H C74H 121.5(13) . . ? C76H C75H C67H 123.1(12) . . ? C74H C75H C67H 115.3(13) . . ? C77H C76H C75H 119.5(13) . . ? C76H C77H N65H 123.8(14) . . ? C84H N80H C80H 118.8(8) . . ? C84H N80H Pd3X 117.7(6) . . ? C80H N80H Pd3X 122.7(6) . . ? N80H C80H C81H 120.5(9) . . ? C82H C81H C80H 119.7(9) . . ? C81H C82H C83H 119.9(9) . . ? C81H C82H C85H 121.3(8) . . ? C83H C82H C85H 118.7(9) . . ? C84H C83H C82H 117.7(9) . . ? N80H C84H C83H 123.4(9) . . ? C87H N81H C85H 113.3(8) . . ? C85H N82H C86H 116.2(8) . . ? C87H N83H C86H 116.2(8) . . ? N82H C85H N81H 126.2(8) . . ? N82H C85H C82H 116.6(8) . . ? N81H C85H C82H 117.1(8) . . ? N83H C86H N82H 122.3(9) . . ? N83H C86H C95H 119.8(8) . . ? N82H C86H C95H 117.8(9) . . ? N83H C87H N81H 125.5(8) . . ? N83H C87H C90H 116.5(8) . . ? N81H C87H C90H 118.0(8) . . ? C88H N84H C92H 119.1(8) . . ? C88H N84H Pd2X 120.3(6) . . ? C92H N84H Pd2X 120.1(6) . . ? N84H C88H C89H 121.3(8) . . ? C88H C89H C90H 120.8(9) . . ? C89H C90H C91H 117.7(9) . . ? C89H C90H C87H 121.5(8) . . ? C91H C90H C87H 120.8(8) . . ? C92H C91H C90H 118.1(8) . . ? C91H C92H N84H 122.9(9) . . ? C93H N85H C97H 117.7(9) . . ? C93H N85H Pd1X 123.3(7) . . ? C97H N85H Pd1X 118.9(7) . . ? N85H C93H C94H 123.8(10) . . ? C95H C94H C93H 119.4(10) . . ? C94H C95H C96H 120.0(10) . . ? C94H C95H C86H 123.0(10) . . ? C96H C95H C86H 116.9(9) . . ? C97H C96H C95H 116.3(11) . . ? N85H C97H C96H 122.4(10) . . ? C10X N10X C12X 106.6(19) . . ? C10X N10X C13X 111.9(18) . . ? C12X N10X C13X 111(2) . . ? C10X N10X Pd1X 109.5(16) . . ? C12X N10X Pd1X 108.2(15) . . ? C13X N10X Pd1X 109.9(12) . . ? C15X N11X C14X 118.6(16) . . ? C15X N11X C11X 108.0(14) . . ? C14X N11X C11X 108.8(14) . . ? C15X N11X Pd1X 115.9(10) . . ? C14X N11X Pd1X 107.7(12) . . ? C11X N11X Pd1X 95.2(10) . . ? C22X N20X C23X 110.1(10) . . ? C22X N20X C20X 111.3(10) . . ? C23X N20X C20X 109.6(10) . . ? C22X N20X Pd2X 110.0(8) . . ? C23X N20X Pd2X 112.6(7) . . ? C20X N20X Pd2X 103.1(7) . . ? C24X N21X C25X 111.3(8) . . ? C24X N21X C21X 103.7(8) . . ? C25X N21X C21X 109.0(9) . . ? C24X N21X Pd2X 112.5(6) . . ? C25X N21X Pd2X 112.2(6) . . ? C21X N21X Pd2X 107.8(7) . . ? C32X N30X C33X 108.7(8) . . ? C32X N30X C30X 110.8(7) . . ? C33X N30X C30X 109.0(7) . . ? C32X N30X Pd3X 108.6(6) . . ? C33X N30X Pd3X 114.1(6) . . ? C30X N30X Pd3X 105.7(6) . . ? C31X N31X C34X 110.4(8) . . ? C31X N31X C35X 113.5(8) . . ? C34X N31X C35X 106.5(8) . . ? C31X N31X Pd3X 107.2(6) . . ? C34X N31X Pd3X 113.2(6) . . ? C35X N31X Pd3X 106.1(6) . . ? C43X N40X C40X 120(2) . . ? C43X N40X C42X 117.1(17) . . ? C40X N40X C42X 99.6(17) . . ? C43X N40X Pd4X 117.2(14) . . ? C40X N40X Pd4X 95.1(17) . . ? C42X N40X Pd4X 104.4(12) . . ? C44X N41X C45X 114(2) . . ? C44X N41X C41X 114(2) . . ? C45X N41X C41X 108(2) . . ? C44X N41X Pd4X 110.3(19) . . ? C45X N41X Pd4X 107.4(16) . . ? C41X N41X Pd4X 102.2(18) . . ? C50X N50X C53X 109.0(16) . . ? C50X N50X C52X 112.2(16) . . ? C53X N50X C52X 106.8(16) . . ? C50X N50X Pd5X 105.5(15) . . ? C53X N50X Pd5X 109.0(13) . . ? C52X N50X Pd5X 114.3(12) . . ? C54X N51X C51X 109.8(13) . . ? C54X N51X C55X 109.8(13) . . ? C51X N51X C55X 114.4(12) . . ? C54X N51X Pd5X 112.9(10) . . ? C51X N51X Pd5X 101.4(9) . . ? C55X N51X Pd5X 108.5(10) . . ? C63X N60X C62X 111.3(12) . . ? C63X N60X C60X 112.4(12) . . ? C62X N60X C60X 109.7(10) . . ? C63X N60X Pd6X 110.0(9) . . ? C62X N60X Pd6X 110.5(9) . . ? C60X N60X Pd6X 102.7(8) . . ? C61X N61X C65X 108.0(12) . . ? C61X N61X C64X 110.6(11) . . ? C65X N61X C64X 105.8(11) . . ? C61X N61X Pd6X 107.3(8) . . ? C65X N61X Pd6X 113.5(8) . . ? C64X N61X Pd6X 111.6(9) . . ? C11X C10X N10X 115(3) . . ? C10X C11X N11X 121(2) . . ? C21X C20X N20X 116.4(12) . . ? C20X C21X N21X 112.1(11) . . ? C31X C30X N30X 109.9(9) . . ? N31X C31X C30X 109.1(9) . . ? C41X C40X N40X 130(3) . . ? C40X C41X N41X 117(3) . . ? N50X C50X C51X 116(2) . . ? C50X C51X N51X 116.8(18) . . ? C61X C60X N60X 113.2(12) . . ? N61X C61X C60X 113.2(14) . . ? N65L Pd1Y N85L 87.8(3) . . ? N65L Pd1Y N11Y 178.8(3) . . ? N85L Pd1Y N11Y 93.0(3) . . ? N65L Pd1Y N10Y 93.5(3) . . ? N85L Pd1Y N10Y 177.9(3) . . ? N11Y Pd1Y N10Y 85.7(3) . . ? N24L Pd2Y N40L 85.0(3) . . ? N24L Pd2Y N20Y 93.5(3) . . ? N40L Pd2Y N20Y 177.6(4) . . ? N24L Pd2Y N21Y 179.6(4) . . ? N40L Pd2Y N21Y 94.8(3) . . ? N20Y Pd2Y N21Y 86.7(4) . . ? N84L Pd3Y N25L 85.6(3) . . ? N84L Pd3Y N31Y 94.9(3) . . ? N25L Pd3Y N31Y 179.0(3) . . ? N84L Pd3Y N30Y 178.3(3) . . ? N25L Pd3Y N30Y 93.7(3) . . ? N31Y Pd3Y N30Y 85.9(3) . . ? N45L Pd4Y N80L 85.0(3) . . ? N45L Pd4Y N40Y 177.7(3) . . ? N80L Pd4Y N40Y 94.7(3) . . ? N45L Pd4Y N41Y 94.2(3) . . ? N80L Pd4Y N41Y 179.2(3) . . ? N40Y Pd4Y N41Y 86.0(3) . . ? N20L Pd5Y N60L 86.1(3) . . ? N20L Pd5Y N51Y 93.9(3) . . ? N60L Pd5Y N51Y 179.9(4) . . ? N20L Pd5Y N50Y 179.5(3) . . ? N60L Pd5Y N50Y 94.3(3) . . ? N51Y Pd5Y N50Y 85.8(3) . . ? N64L Pd6Y N44L 85.8(3) . . ? N64L Pd6Y N60Y 93.9(3) . . ? N44L Pd6Y N60Y 179.6(3) . . ? N64L Pd6Y N61Y 179.5(3) . . ? N44L Pd6Y N61Y 93.9(3) . . ? N60Y Pd6Y N61Y 86.5(3) . . ? C24L N20L C20L 118.4(8) . . ? C24L N20L Pd5Y 118.8(6) . . ? C20L N20L Pd5Y 122.8(6) . . ? C21L C20L N20L 123.5(8) . . ? C20L C21L C22L 119.5(8) . . ? C21L C22L C23L 118.3(8) . . ? C21L C22L C25L 122.7(8) . . ? C23L C22L C25L 118.8(8) . . ? C24L C23L C22L 118.2(9) . . ? N20L C24L C23L 122.1(9) . . ? C25L N21L C27L 114.0(8) . . ? C26L N22L C25L 114.7(8) . . ? C27L N23L C26L 113.7(8) . . ? N21L C25L N22L 125.9(8) . . ? N21L C25L C22L 117.3(8) . . ? N22L C25L C22L 116.8(8) . . ? N22L C26L N23L 125.4(8) . . ? N22L C26L C35L 118.0(8) . . ? N23L C26L C35L 116.5(8) . . ? N23L C27L N21L 126.2(8) . . ? N23L C27L C30L 116.3(8) . . ? N21L C27L C30L 117.5(8) . . ? C28L N24L C32L 117.4(8) . . ? C28L N24L Pd2Y 122.0(6) . . ? C32L N24L Pd2Y 120.2(6) . . ? N24L C28L C29L 122.0(8) . . ? C28L C29L C30L 119.9(8) . . ? C31L C30L C29L 118.3(8) . . ? C31L C30L C27L 120.5(8) . . ? C29L C30L C27L 121.1(8) . . ? C30L C31L C32L 119.0(9) . . ? N24L C32L C31L 123.2(9) . . ? C37L N25L C33L 117.9(8) . . ? C37L N25L Pd3Y 122.1(6) . . ? C33L N25L Pd3Y 119.8(6) . . ? C34L C33L N25L 122.3(9) . . ? C33L C34L C35L 119.4(9) . . ? C36L C35L C34L 118.0(9) . . ? C36L C35L C26L 121.3(9) . . ? C34L C35L C26L 120.7(8) . . ? C37L C36L C35L 118.4(9) . . ? N25L C37L C36L 124.0(9) . . ? C44L N40L C40L 118.1(8) . . ? C44L N40L Pd2Y 119.6(6) . . ? C40L N40L Pd2Y 121.9(6) . . ? N40L C40L C41L 122.3(9) . . ? C40L C41L C42L 120.9(9) . . ? C43L C42L C41L 116.7(8) . . ? C43L C42L C45L 120.9(8) . . ? C41L C42L C45L 122.4(9) . . ? C42L C43L C44L 119.2(8) . . ? N40L C44L C43L 122.8(9) . . ? C47L N41L C45L 115.4(8) . . ? C46L N42L C45L 115.7(8) . . ? C46L N43L C47L 113.4(8) . . ? N41L C45L N42L 122.6(8) . . ? N41L C45L C42L 118.9(8) . . ? N42L C45L C42L 118.5(8) . . ? N43L C46L N42L 126.0(8) . . ? N43L C46L C50L 115.2(8) . . ? N42L C46L C50L 118.7(8) . . ? N41L C47L N43L 126.7(8) . . ? N41L C47L C55L 116.7(8) . . ? N43L C47L C55L 116.4(8) . . ? C48L N44L C52L 119.7(8) . . ? C48L N44L Pd6Y 120.6(6) . . ? C52L N44L Pd6Y 119.6(6) . . ? N44L C48L C49L 122.7(8) . . ? C48L C49L C50L 117.6(8) . . ? C51L C50L C49L 119.0(8) . . ? C51L C50L C46L 121.9(8) . . ? C49L C50L C46L 118.9(8) . . ? C50L C51L C52L 119.8(8) . . ? N44L C52L C51L 120.7(8) . . ? C57L N45L C53L 119.1(7) . . ? C57L N45L Pd4Y 119.8(6) . . ? C53L N45L Pd4Y 120.5(5) . . ? N45L C53L C54L 119.5(8) . . ? C55L C54L C53L 121.5(8) . . ? C54L C55L C56L 118.3(8) . . ? C54L C55L C47L 122.0(8) . . ? C56L C55L C47L 119.7(8) . . ? C57L C56L C55L 118.4(8) . . ? N45L C57L C56L 123.2(8) . . ? C60L N60L C64L 119.4(8) . . ? C60L N60L Pd5Y 119.8(6) . . ? C64L N60L Pd5Y 120.3(6) . . ? N60L C60L C61L 121.1(8) . . ? C62L C61L C60L 119.4(9) . . ? C61L C62L C63L 118.3(8) . . ? C61L C62L C65L 119.4(9) . . ? C63L C62L C65L 122.1(8) . . ? C64L C63L C62L 119.8(8) . . ? N60L C64L C63L 121.9(9) . . ? C67L N61L C65L 114.9(8) . . ? C66L N62L C67L 116.6(8) . . ? C65L N63L C66L 116.6(8) . . ? N63L C65L N61L 124.8(8) . . ? N63L C65L C62L 117.8(8) . . ? N61L C65L C62L 117.2(8) . . ? N62L C66L N63L 122.3(8) . . ? N62L C66L C70L 119.3(8) . . ? N63L C66L C70L 118.3(8) . . ? N61L C67L N62L 124.6(8) . . ? N61L C67L C75L 118.4(8) . . ? N62L C67L C75L 116.8(8) . . ? C68L N64L C72L 117.5(9) . . ? C68L N64L Pd6Y 121.9(6) . . ? C72L N64L Pd6Y 120.4(6) . . ? N64L C68L C69L 123.5(9) . . ? C68L C69L C70L 119.6(9) . . ? C71L C70L C69L 117.3(9) . . ? C71L C70L C66L 120.5(9) . . ? C69L C70L C66L 121.8(8) . . ? C72L C71L C70L 119.7(9) . . ? N64L C72L C71L 122.2(9) . . ? C73L N65L C77L 118.0(8) . . ? C73L N65L Pd1Y 121.3(6) . . ? C77L N65L Pd1Y 120.4(6) . . ? N65L C73L C74L 122.2(9) . . ? C75L C74L C73L 119.1(9) . . ? C76L C75L C74L 117.7(9) . . ? C76L C75L C67L 122.4(8) . . ? C74L C75L C67L 119.8(8) . . ? C77L C76L C75L 121.6(9) . . ? C76L C77L N65L 121.3(9) . . ? C84L N80L C80L 118.9(7) . . ? C84L N80L Pd4Y 120.5(6) . . ? C80L N80L Pd4Y 120.1(5) . . ? N80L C80L C81L 122.1(7) . . ? C80L C81L C82L 118.9(7) . . ? C83L C82L C81L 118.2(8) . . ? C83L C82L C85L 121.7(8) . . ? C81L C82L C85L 120.1(7) . . ? C84L C83L C82L 120.1(8) . . ? N80L C84L C83L 121.8(8) . . ? C86L N81L C85L 114.2(7) . . ? C85L N82L C87L 114.6(7) . . ? C86L N83L C87L 114.8(7) . . ? N82L C85L N81L 124.5(8) . . ? N82L C85L C82L 117.3(8) . . ? N81L C85L C82L 118.2(7) . . ? N83L C86L N81L 127.1(8) . . ? N83L C86L C90L 117.4(8) . . ? N81L C86L C90L 115.5(8) . . ? N83L C87L N82L 124.9(8) . . ? N83L C87L C95L 119.1(8) . . ? N82L C87L C95L 116.0(7) . . ? C92L N84L C88L 120.1(7) . . ? C92L N84L Pd3Y 119.0(6) . . ? C88L N84L Pd3Y 120.2(6) . . ? N84L C88L C89L 120.7(8) . . ? C88L C89L C90L 120.0(8) . . ? C91L C90L C89L 119.2(8) . . ? C91L C90L C86L 120.3(8) . . ? C89L C90L C86L 120.4(8) . . ? C90L C91L C92L 119.1(8) . . ? N84L C92L C91L 120.8(8) . . ? C97L N85L C93L 118.9(8) . . ? C97L N85L Pd1Y 119.5(6) . . ? C93L N85L Pd1Y 121.7(6) . . ? N85L C93L C94L 121.1(8) . . ? C93L C94L C95L 119.0(8) . . ? C96L C95L C94L 119.6(8) . . ? C96L C95L C87L 120.3(8) . . ? C94L C95L C87L 120.2(8) . . ? C97L C96L C95L 119.5(9) . . ? N85L C97L C96L 121.8(8) . . ? C10Y N10Y C12Y 109.0(10) . . ? C10Y N10Y C13Y 110.2(10) . . ? C12Y N10Y C13Y 110.7(10) . . ? C10Y N10Y Pd1Y 104.8(8) . . ? C12Y N10Y Pd1Y 111.5(7) . . ? C13Y N10Y Pd1Y 110.4(7) . . ? C11Y N11Y C14Y 112.0(12) . . ? C11Y N11Y C15Y 104.9(11) . . ? C14Y N11Y C15Y 109.5(11) . . ? C11Y N11Y Pd1Y 105.7(9) . . ? C14Y N11Y Pd1Y 113.9(8) . . ? C15Y N11Y Pd1Y 110.4(8) . . ? C22Y N20Y C20Y 105.8(11) . . ? C22Y N20Y C23Y 113.3(12) . . ? C20Y N20Y C23Y 107.5(11) . . ? C22Y N20Y Pd2Y 110.8(9) . . ? C20Y N20Y Pd2Y 106.8(9) . . ? C23Y N20Y Pd2Y 112.2(8) . . ? C24Y N21Y C25Y 107.7(11) . . ? C24Y N21Y C21Y 113.2(12) . . ? C25Y N21Y C21Y 107.5(10) . . ? C24Y N21Y Pd2Y 112.1(9) . . ? C25Y N21Y Pd2Y 112.8(8) . . ? C21Y N21Y Pd2Y 103.4(8) . . ? C32Y N30Y C33Y 107.7(7) . . ? C32Y N30Y C30Y 111.2(7) . . ? C33Y N30Y C30Y 108.5(7) . . ? C32Y N30Y Pd3Y 111.8(5) . . ? C33Y N30Y Pd3Y 112.6(6) . . ? C30Y N30Y Pd3Y 105.2(5) . . ? C34Y N31Y C31Y 110.5(8) . . ? C34Y N31Y C35Y 110.0(7) . . ? C31Y N31Y C35Y 109.3(7) . . ? C34Y N31Y Pd3Y 112.2(6) . . ? C31Y N31Y Pd3Y 106.3(5) . . ? C35Y N31Y Pd3Y 108.4(6) . . ? C40Y N40Y C42Y 112.3(7) . . ? C40Y N40Y C43Y 107.6(7) . . ? C42Y N40Y C43Y 108.0(7) . . ? C40Y N40Y Pd4Y 105.4(6) . . ? C42Y N40Y Pd4Y 109.9(5) . . ? C43Y N40Y Pd4Y 113.7(5) . . ? C44Y N41Y C45Y 107.1(8) . . ? C44Y N41Y C41Y 105.9(8) . . ? C45Y N41Y C41Y 112.5(8) . . ? C44Y N41Y Pd4Y 115.1(6) . . ? C45Y N41Y Pd4Y 110.7(7) . . ? C41Y N41Y Pd4Y 105.6(6) . . ? C55Y N50Y C50Y 109.4(9) . . ? C55Y N50Y C52Y 106.3(9) . . ? C50Y N50Y C52Y 110.2(9) . . ? C55Y N50Y Pd5Y 111.1(7) . . ? C50Y N50Y Pd5Y 106.8(7) . . ? C52Y N50Y Pd5Y 113.1(7) . . ? C53Y N51Y C54Y 110.0(9) . . ? C53Y N51Y C51Y 109.8(9) . . ? C54Y N51Y C51Y 107.1(9) . . ? C53Y N51Y Pd5Y 109.9(7) . . ? C54Y N51Y Pd5Y 115.3(6) . . ? C51Y N51Y Pd5Y 104.6(7) . . ? C60Y N60Y C63Y 108.0(11) . . ? C60Y N60Y C62Y 109.2(11) . . ? C63Y N60Y C62Y 104.8(10) . . ? C60Y N60Y Pd6Y 108.5(9) . . ? C63Y N60Y Pd6Y 114.4(7) . . ? C62Y N60Y Pd6Y 111.7(8) . . ? C61Y N61Y C65Y 109.3(9) . . ? C61Y N61Y C64Y 107.4(9) . . ? C65Y N61Y C64Y 106.2(8) . . ? C61Y N61Y Pd6Y 107.8(7) . . ? C65Y N61Y Pd6Y 114.5(6) . . ? C64Y N61Y Pd6Y 111.4(6) . . ? C11Y C10Y N10Y 121.1(14) . . ? C10Y C11Y N11Y 121.1(15) . . ? C21Y C20Y N20Y 119.7(15) . . ? C20Y C21Y N21Y 118.8(15) . . ? C31Y C30Y N30Y 110.3(8) . . ? C30Y C31Y N31Y 111.1(8) . . ? C41Y C40Y N40Y 109.8(9) . . ? C40Y C41Y N41Y 110.6(10) . . ? C51Y C50Y N50Y 112.2(11) . . ? C50Y C51Y N51Y 110.5(11) . . ? C61Y C60Y N60Y 118.0(15) . . ? C60Y C61Y N61Y 117.4(13) . . ? C11G C10G C15G 120.9(12) . . ? C10G C11G C12G 121.6(17) . . ? C13G C12G C11G 120.8(19) . . ? C12G C13G C14G 115.6(14) . . ? C12G C13G C21G 136.0(15) . . ? C14G C13G C21G 108.0(14) . . ? C15G C14G C13G 126.9(11) . . ? C15G C14G C19G 125.8(10) . . ? C13G C14G C19G 107.3(16) . . ? C14G C15G C16G 122.6(12) . . ? C14G C15G C10G 114.1(11) . . ? C16G C15G C10G 123.0(17) . . ? C17G C16G C15G 111.5(16) . . ? C16G C17G C18G 128(2) . . ? C19G C18G C17G 122(2) . . ? C18G C19G C14G 109.5(14) . . ? C18G C19G C20G 143.5(15) . . ? C14G C19G C20G 106.9(14) . . ? C21G C20G C19G 108.7(9) . . ? C20G C21G C13G 108.9(9) . . ? C31G C30G C35G 115(2) . . ? C32G C31G C30G 131(2) . . ? C33G C32G C31G 118(2) . . ? C32G C33G C41G 136(2) . . ? C32G C33G C34G 113.8(19) . . ? C41G C33G C34G 108.0(18) . . ? C35G C34G C33G 129.7(19) . . ? C35G C34G C39G 125.5(18) . . ? C33G C34G C39G 104.4(18) . . ? C36G C35G C34G 121.7(19) . . ? C36G C35G C30G 125(2) . . ? C34G C35G C30G 112.8(18) . . ? C37G C36G C35G 115(2) . . ? C36G C37G C38G 125(2) . . ? C39G C38G C37G 126(3) . . ? C38G C39G C34G 106(2) . . ? C38G C39G C40G 145(2) . . ? C34G C39G C40G 108.6(19) . . ? C41G C40G C39G 105.3(18) . . ? C40G C41G C33G 111.1(18) . . ? C51G C50G C55G 117(2) . . ? C52G C51G C50G 128(3) . . ? C53G C52G C51G 116(2) . . ? C52G C53G C61G 137(2) . . ? C52G C53G C54G 118(2) . . ? C61G C53G C54G 105.2(18) . . ? C55G C54G C53G 126.3(19) . . ? C55G C54G C59G 125.5(18) . . ? C53G C54G C59G 108.0(19) . . ? C56G C55G C54G 118(2) . . ? C56G C55G C50G 128(2) . . ? C54G C55G C50G 114.3(19) . . ? C57G C56G C55G 119(3) . . ? C56G C57G C58G 124(3) . . ? C59G C58G C57G 123(3) . . ? C58G C59G C54G 110(2) . . ? C58G C59G C60G 144(2) . . ? C54G C59G C60G 105.9(18) . . ? C61G C60G C59G 107.1(17) . . ? C60G C61G C53G 113.6(18) . . ? C71G C70G C75G 113.0(19) . . ? C72G C71G C70G 131(2) . . ? C73G C72G C71G 118(2) . . ? C72G C73G C74G 113(2) . . ? C72G C73G C81G 137(2) . . ? C74G C73G C81G 109.7(18) . . ? C75G C74G C73G 130.7(18) . . ? C75G C74G C79G 125.3(17) . . ? C73G C74G C79G 104.1(19) . . ? C76G C75G C74G 121(2) . . ? C76G C75G C70G 124(2) . . ? C74G C75G C70G 114.0(18) . . ? C77G C76G C75G 115(2) . . ? C76G C77G C78G 126(3) . . ? C79G C78G C77G 124(3) . . ? C78G C79G C74G 108(2) . . ? C78G C79G C80G 142(2) . . ? C74G C79G C80G 110.1(19) . . ? C81G C80G C79G 105.9(17) . . ? C80G C81G C73G 110.2(18) . . ? C14F C10F C11F 142.3(19) 2_765 . ? C10F C11F C12F 102.4(15) . . ? C10F C11F C15F 148.1(16) . . ? C12F C11F C15F 109.5(13) . . ? C12F C12F C11F 115.6(17) 2_765 . ? C12F C12F C13F 139.5(18) 2_765 . ? C11F C12F C13F 104.6(13) . . ? C14F C13F C12F 105.4(16) . . ? C14F C13F C16F 146.3(15) . . ? C12F C13F C16F 108.1(13) . . ? C10F C14F C13F 114.2(19) 2_765 . ? C16F C15F C11F 107.9(14) . . ? C15F C16F C13F 109.8(14) . . ? C24F C20F C21F 135(2) 2_655 . ? C25F C21F C22F 107.5(18) . . ? C25F C21F C20F 154(2) . . ? C22F C21F C20F 98.1(18) . . ? C22F C22F C21F 129(2) 2_655 . ? C22F C22F C23F 127(2) 2_655 . ? C21F C22F C23F 103.6(14) . . ? C24F C23F C26F 149(2) . . ? C24F C23F C22F 103.4(17) . . ? C26F C23F C22F 106.9(16) . . ? C20F C24F C23F 127(2) 2_655 . ? C26F C25F C21F 111(2) . . ? C25F C26F C23F 111(2) . . ? O13F N10F O12F 119.2(12) . . ? O13F N10F O11F 120.3(12) . . ? O12F N10F O11F 120.5(12) . . ? O18F N16F O19F 114(3) . . ? O18F N16F O17F 118(3) . . ? O19F N16F O17F 119(3) . . ? O13A N10A O12A 122.8(13) . . ? O13A N10A O11A 117.7(12) . . ? O12A N10A O11A 119.4(13) . . ? O18B N15B O16B 124(2) . . ? O18B N15B O17B 121(2) . . ? O16B N15B O17B 114(2) . . ? O17A N15A O18A 116(2) . . ? O17A N15A O16A 117(2) . . ? O18A N15A O16A 119(2) . . ? O21A N20A O22A 120.4(15) . . ? O21A N20A O23A 115.4(15) . . ? O22A N20A O23A 124.2(15) . . ? O27A N25A O26A 122(2) . . ? O27A N25A O28A 118(2) . . ? O26A N25A O28A 119(2) . . ? O57A N55A O58A 121(2) . . ? O57A N55A O56A 112(2) . . ? O58A N55A O56A 122(2) . . ? O23B N20B O22B 111(3) . . ? O23B N20B O21B 124(3) . . ? O22B N20B O21B 113(3) . . ? O28B N25B O27B 121.9(14) . . ? O28B N25B O26B 120.6(18) . . ? O27B N25B O26B 117.1(18) . . ? O32A N30A O33A 125(2) . . ? O32A N30A O31A 117.8(19) . . ? O33A N30A O31A 116.4(19) . . ? O37A N35A O38A 129(3) . . ? O37A N35A O36A 110(2) . . ? O38A N35A O36A 116(2) . . ? O41A N40A O43A 115.6(14) . . ? O41A N40A O42A 119.6(13) . . ? O43A N40A O42A 124.8(15) . . ? O48A N45A O46A 131.8(18) . . ? O48A N45A O47A 108.8(15) . . ? O46A N45A O47A 110.8(15) . . ? O52A N50A O51A 117.9(18) . . ? O52A N50A O53A 122.8(18) . . ? O51A N50A O53A 116.4(17) . . ? O52B N50B O53B 119(3) . . ? O52B N50B O51B 113(2) . . ? O53B N50B O51B 120(3) . . ? O62A N60A O61A 125.6(19) . . ? O62A N60A O63A 117.8(18) . . ? O61A N60A O63A 113.1(17) . . ? O67A N65A O66A 112(2) . . ? O67A N65A O68A 116(2) . . ? O66A N65A O68A 127(3) . . ? O72A N70A O73A 123.6(19) . . ? O72A N70A O71A 117.9(18) . . ? O73A N70A O71A 118.1(18) . . ? N70A O71A O500 92(4) . 2_666 ? O78A N75A O76A 137(2) . . ? O78A N75A O77A 110(2) . . ? O76A N75A O77A 108.9(19) . . ? O76B N75B O78B 116(3) . . ? O76B N75B O77B 120(3) . . ? O78B N75B O77B 116(3) . . ? O81A N80A O82A 120.9(18) . . ? O81A N80A O83A 112.0(17) . . ? O82A N80A O83A 126.9(18) . . ? O83B N80B O82B 118(2) . . ? O83B N80B O81B 123(3) . . ? O82B N80B O81B 113(2) . . ? O87A N85A O86A 118(2) . . ? O87A N85A O88A 125(2) . . ? O86A N85A O88A 114(2) . . ? O92A N90A O93A 115(2) . . ? O92A N90A O91A 120(2) . . ? O93A N90A O91A 121(2) . . ? O91B N90B O93B 121(2) . . ? O91B N90B O92B 117(2) . . ? O93B N90B O92B 122(3) . . ? O11N N10N O13N 118(3) . . ? O11N N10N O12N 120(3) . . ? O13N N10N O12N 118(3) . . ? O18N N15N O17N 118(2) . . ? O18N N15N O16N 120(2) . . ? O17N N15N O16N 121.4(19) . . ? N15N O16N O17N 144(2) . 2_666 ? N15N O17N O16N 94.1(19) . 2_666 ? O22N N20N O23N 122(2) . . ? O22N N20N O21N 119(2) . . ? O23N N20N O21N 118(2) . . ? O26N N25N O28N 122(2) . . ? O26N N25N O27N 114(2) . . ? O28N N25N O27N 123(2) . . ? O31N N30N O32N 116(2) . . ? O31N N30N O33N 123(2) . . ? O32N N30N O33N 120(2) . . ? N30N O32N O143 144(3) . . ? O43N N40N O42N 116(3) . . ? O43N N40N O41N 118(3) . . ? O42N N40N O41N 118(3) . . ? O52N N50N O53N 119(3) . . ? O52N N50N O51N 120(3) . . ? O53N N50N O51N 117(3) . . ? O91N N90N O92N 109.6(19) . . ? O91N N90N O93N 125(2) . . ? O92N N90N O93N 126(2) . . ? O12G N10G O13G 121(3) . . ? O12G N10G O11G 115(3) . . ? O13G N10G O11G 120(3) . . ? O344 O201 O369 89(3) . . ? O412 O331 O416 49(2) . . ? O457 O346 O341 92(4) . . ? O218 O357 O220 139(2) . . ? O104 O367 O119 104(3) . . ? O201 O369 O127 121(3) . . ? O374 O381 O343 75(3) . . ? O416 O412 O331 71(3) . . ? O416 O412 O19A 153(4) . . ? O331 O412 O19A 117(3) . . ? O412 O416 O463 137(4) . . ? O412 O416 O331 60(2) . . ? O463 O416 O331 78(2) . . ? O376 O456 O371 127(4) . . ? O411 O463 O416 131(4) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 26.95 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 2.693 _refine_diff_density_min -3.302 _refine_diff_density_rms 0.260 #==END ##END data_after240k_KEK _database_code_depnum_ccdc_archive 'CCDC 277006' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130.50 H155 N41 O53.50 Pd6' _chemical_formula_weight 3792.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 25.6693(6) _cell_length_b 25.7817(9) _cell_length_c 31.9954(11) _cell_angle_alpha 97.7021(12) _cell_angle_beta 96.5334(9) _cell_angle_gamma 101.117(3) _cell_volume 20376.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 240(2) _cell_measurement_reflns_used 1440 _cell_measurement_theta_min 2 _cell_measurement_theta_max 16 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7716 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8903 _exptl_absorpt_correction_T_max 0.9824 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 240(2) _diffrn_radiation_wavelength 0.68900 _diffrn_radiation_type synchrotron _diffrn_radiation_source KEK _diffrn_radiation_monochromator Si _diffrn_measurement_device_type CCD _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 215587 _diffrn_reflns_av_R_equivalents 0.1410 _diffrn_reflns_av_sigmaI/netI 0.1789 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 23.50 _reflns_number_total 63792 _reflns_number_gt 20951 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku CrystalClear' _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The thermal temperature factors of palladium atoms and nitrogen atoms of triazine ligands were anisotropically refined, and those of other molecules isotropically. Several restraints were applied to cis-amine protection groups of the host, and guest molecules on a basis of chemical symmetry of the molecules. Several restraints and constraints were applied to highly disordered nitrate ions and water. The occupancy factor of the acenaphtylene molecules (C70G to C81G) was fixed with the value of 74% determined in the initial crystal structure analysis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 63792 _refine_ls_number_parameters 2544 _refine_ls_number_restraints 1959 _refine_ls_R_factor_all 0.2584 _refine_ls_R_factor_gt 0.1310 _refine_ls_wR_factor_ref 0.4131 _refine_ls_wR_factor_gt 0.3456 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1X Pd 0.24769(4) 0.27933(5) 0.82089(4) 0.0823(4) Uani 1 1 d . . . Pd2X Pd 0.53449(5) -0.04981(5) 0.68618(4) 0.0878(4) Uani 1 1 d . . . Pd3X Pd 0.45451(6) 0.33487(5) 0.46957(4) 0.1026(5) Uani 1 1 d . . . Pd4X Pd 0.71571(5) 0.30339(5) 1.03587(4) 0.0859(4) Uani 1 1 d . . . Pd5X Pd 0.65049(5) 0.68216(4) 0.81844(4) 0.0762(3) Uani 1 1 d . . . Pd6X Pd 0.92730(5) 0.34115(5) 0.67837(5) 0.0968(4) Uani 1 1 d . . . N20H N 0.6154(4) 0.6223(4) 0.8481(4) 0.069(3) Uani 1 1 d . . . N21H N 0.5085(4) 0.3900(4) 0.9209(4) 0.080(3) Uani 1 1 d . . . N22H N 0.4951(4) 0.4584(4) 0.8811(4) 0.075(3) Uani 1 1 d . . . N23H N 0.5812(4) 0.4626(4) 0.9216(4) 0.079(3) Uani 1 1 d . . . N24H N 0.6628(5) 0.3440(5) 1.0085(4) 0.085(4) Uani 1 1 d . . . N25H N 0.3210(4) 0.3269(4) 0.8480(4) 0.073(3) Uani 1 1 d . . . N40H N 0.5187(6) 0.3711(6) 0.5167(4) 0.105(4) Uani 1 1 d . . . N41H N 0.7212(5) 0.4810(6) 0.6800(4) 0.095(4) Uani 1 1 d . . . N42H N 0.6337(6) 0.4775(6) 0.6445(4) 0.109(4) Uani 1 1 d . . . N43H N 0.6878(6) 0.4201(5) 0.6179(4) 0.098(4) Uani 1 1 d . . . N44H N 0.8655(5) 0.3790(5) 0.6658(4) 0.095(4) Uani 1 1 d . . . N45H N 0.6586(5) 0.6243(4) 0.7710(4) 0.084(3) Uani 1 1 d . . . N60H N 0.5870(4) 0.0148(4) 0.7213(4) 0.080(3) Uani 1 1 d . . . N61H N 0.7632(5) 0.2477(4) 0.8250(4) 0.082(3) Uani 1 1 d . . . N62H N 0.6892(4) 0.1741(4) 0.8264(4) 0.077(3) Uani 1 1 d . . . N63H N 0.7262(5) 0.1846(4) 0.7633(4) 0.081(3) Uani 1 1 d . . . N64H N 0.8789(5) 0.3041(4) 0.7164(4) 0.080(3) Uani 1 1 d . . . N65H N 0.7221(4) 0.2714(4) 0.9760(4) 0.071(3) Uani 1 1 d . . . N80H N 0.4325(6) 0.2873(5) 0.5118(4) 0.094(4) Uani 1 1 d . . . N81H N 0.3886(5) 0.1505(4) 0.6804(4) 0.086(4) Uani 1 1 d . . . N82H N 0.3755(6) 0.2208(5) 0.6424(4) 0.100(4) Uani 1 1 d . . . N83H N 0.4245(5) 0.1567(5) 0.6175(4) 0.094(4) Uani 1 1 d . . . N84H N 0.4898(4) 0.0028(4) 0.6697(4) 0.081(3) Uani 1 1 d . . . N85H N 0.2847(4) 0.2515(4) 0.7732(4) 0.076(3) Uani 1 1 d . . . C20H C 0.5639(6) 0.6028(6) 0.8392(5) 0.086(4) Uiso 1 1 d . . . H100 H 0.5429 0.6197 0.8217 0.104 Uiso 1 1 calc R . . C21H C 0.5366(6) 0.5541(5) 0.8559(4) 0.079(4) Uiso 1 1 d . . . H101 H 0.4995 0.5400 0.8498 0.094 Uiso 1 1 calc R . . C22H C 0.5714(5) 0.5320(5) 0.8812(4) 0.065(3) Uiso 1 1 d . . . C23H C 0.6255(6) 0.5532(6) 0.8916(5) 0.095(5) Uiso 1 1 d . . . H103 H 0.6485 0.5386 0.9094 0.114 Uiso 1 1 calc R . . C24H C 0.6432(6) 0.5987(6) 0.8733(5) 0.082(4) Uiso 1 1 d . . . H104 H 0.6800 0.6142 0.8800 0.098 Uiso 1 1 calc R . . C25H C 0.5478(6) 0.4813(5) 0.8948(5) 0.075(4) Uiso 1 1 d . . . C26H C 0.5602(5) 0.4148(5) 0.9329(4) 0.068(4) Uiso 1 1 d . . . C27H C 0.4802(5) 0.4129(6) 0.8946(4) 0.068(4) Uiso 1 1 d . . . C28H C 0.6807(6) 0.3918(6) 0.9966(5) 0.087(4) Uiso 1 1 d . . . H110 H 0.7172 0.4082 1.0046 0.105 Uiso 1 1 calc R . . C29H C 0.6493(6) 0.4170(6) 0.9739(5) 0.083(4) Uiso 1 1 d . . . H111 H 0.6631 0.4508 0.9671 0.099 Uiso 1 1 calc R . . C30H C 0.5956(6) 0.3919(6) 0.9606(5) 0.079(4) Uiso 1 1 d . . . C31H C 0.5767(6) 0.3430(6) 0.9729(5) 0.086(4) Uiso 1 1 d . . . H113 H 0.5404 0.3261 0.9652 0.103 Uiso 1 1 calc R . . C32H C 0.6112(6) 0.3194(6) 0.9962(5) 0.086(4) Uiso 1 1 d . . . H114 H 0.5985 0.2856 1.0036 0.103 Uiso 1 1 calc R . . C33H C 0.3528(6) 0.3067(6) 0.8730(5) 0.091(5) Uiso 1 1 d . . . H109 H 0.3392 0.2734 0.8808 0.109 Uiso 1 1 calc R . . C34H C 0.4048(6) 0.3317(6) 0.8884(5) 0.080(4) Uiso 1 1 d . . . H108 H 0.4270 0.3149 0.9051 0.096 Uiso 1 1 calc R . . C35H C 0.4239(6) 0.3820(6) 0.8790(5) 0.082(4) Uiso 1 1 d . . . C36H C 0.3881(6) 0.4031(6) 0.8552(5) 0.082(4) Uiso 1 1 d . . . H106 H 0.3983 0.4382 0.8496 0.099 Uiso 1 1 calc R . . C37H C 0.3349(6) 0.3726(6) 0.8383(5) 0.081(4) Uiso 1 1 d . . . H105 H 0.3112 0.3866 0.8205 0.097 Uiso 1 1 calc R . . C40H C 0.5114(8) 0.4110(8) 0.5463(6) 0.116(6) Uiso 1 1 d . . . H122 H 0.4786 0.4223 0.5447 0.140 Uiso 1 1 calc R . . C41H C 0.5514(8) 0.4340(8) 0.5777(6) 0.117(6) Uiso 1 1 d . . . H121 H 0.5470 0.4618 0.5983 0.141 Uiso 1 1 calc R . . C42H C 0.5993(7) 0.4167(7) 0.5798(6) 0.104(5) Uiso 1 1 d . . . C43H C 0.6068(8) 0.3770(8) 0.5496(6) 0.121(6) Uiso 1 1 d . . . H119 H 0.6386 0.3638 0.5502 0.146 Uiso 1 1 calc R . . C44H C 0.5621(9) 0.3577(8) 0.5174(7) 0.128(7) Uiso 1 1 d . . . H118 H 0.5660 0.3325 0.4945 0.153 Uiso 1 1 calc R . . C45H C 0.6422(7) 0.4377(7) 0.6167(6) 0.096(5) Uiso 1 1 d . . . C46H C 0.7263(7) 0.4404(7) 0.6504(6) 0.094(5) Uiso 1 1 d . . . C47H C 0.6753(7) 0.4991(6) 0.6773(6) 0.094(5) Uiso 1 1 d . . . C48H C 0.8231(7) 0.3557(7) 0.6357(6) 0.101(5) Uiso 1 1 d . . . H132 H 0.8256 0.3239 0.6186 0.121 Uiso 1 1 calc R . . C49H C 0.7778(7) 0.3738(7) 0.6281(6) 0.111(5) Uiso 1 1 d . . . H131 H 0.7501 0.3572 0.6058 0.133 Uiso 1 1 calc R . . C50H C 0.7752(6) 0.4208(6) 0.6568(5) 0.089(4) Uiso 1 1 d . . . C51H C 0.8174(6) 0.4430(6) 0.6875(5) 0.088(4) Uiso 1 1 d . . . H129 H 0.8157 0.4738 0.7062 0.106 Uiso 1 1 calc R . . C52H C 0.8605(7) 0.4230(7) 0.6921(5) 0.093(5) Uiso 1 1 d . . . H128 H 0.8886 0.4395 0.7140 0.112 Uiso 1 1 calc R . . C53H C 0.7009(6) 0.6022(6) 0.7746(5) 0.089(4) Uiso 1 1 d . . . H127 H 0.7268 0.6152 0.7989 0.107 Uiso 1 1 calc R . . C54H C 0.7102(7) 0.5613(6) 0.7454(5) 0.096(5) Uiso 1 1 d . . . H126 H 0.7410 0.5468 0.7487 0.115 Uiso 1 1 calc R . . C55H C 0.6690(6) 0.5432(6) 0.7100(5) 0.087(4) Uiso 1 1 d . . . C56H C 0.6244(6) 0.5651(6) 0.7060(5) 0.092(5) Uiso 1 1 d . . . H124 H 0.5973 0.5527 0.6825 0.110 Uiso 1 1 calc R . . C57H C 0.6204(6) 0.6063(6) 0.7379(5) 0.086(4) Uiso 1 1 d . . . H123 H 0.5900 0.6215 0.7358 0.104 Uiso 1 1 calc R . . C60H C 0.6221(6) 0.0441(6) 0.7013(5) 0.089(4) Uiso 1 1 d . . . H154 H 0.6234 0.0324 0.6724 0.107 Uiso 1 1 calc R . . C61H C 0.6561(6) 0.0904(6) 0.7215(5) 0.082(4) Uiso 1 1 d . . . H155 H 0.6808 0.1088 0.7062 0.099 Uiso 1 1 calc R . . C62H C 0.6554(5) 0.1113(5) 0.7633(4) 0.071(4) Uiso 1 1 d . . . C63H C 0.6171(6) 0.0840(6) 0.7836(5) 0.091(5) Uiso 1 1 d . . . H157 H 0.6131 0.0973 0.8116 0.109 Uiso 1 1 calc R . . C64H C 0.5825(6) 0.0333(6) 0.7608(5) 0.084(4) Uiso 1 1 d . . . H158 H 0.5567 0.0139 0.7748 0.101 Uiso 1 1 calc R . . C65H C 0.6892(6) 0.1579(6) 0.7853(5) 0.076(4) Uiso 1 1 d . . . C66H C 0.7603(6) 0.2266(6) 0.7855(5) 0.074(4) Uiso 1 1 d . . . C67H C 0.7253(6) 0.2177(6) 0.8449(5) 0.087(4) Uiso 1 1 d . . . C68H C 0.8799(6) 0.3212(6) 0.7557(5) 0.089(4) Uiso 1 1 d . . . H164 H 0.9076 0.3497 0.7696 0.107 Uiso 1 1 calc R . . C69H C 0.8406(6) 0.2984(6) 0.7786(6) 0.098(5) Uiso 1 1 d . . . H165 H 0.8409 0.3134 0.8071 0.118 Uiso 1 1 calc R . . C70H C 0.8028(5) 0.2559(5) 0.7608(5) 0.075(4) Uiso 1 1 d . . . C71H C 0.8046(6) 0.2353(6) 0.7195(5) 0.091(5) Uiso 1 1 d . . . H167 H 0.7803 0.2039 0.7059 0.109 Uiso 1 1 calc R . . C72H C 0.8430(6) 0.2618(6) 0.6979(6) 0.096(5) Uiso 1 1 d . . . H168 H 0.8431 0.2488 0.6691 0.115 Uiso 1 1 calc R . . C73H C 0.6888(6) 0.2301(6) 0.9549(5) 0.083(4) Uiso 1 1 d . . . H159 H 0.6631 0.2119 0.9695 0.099 Uiso 1 1 calc R . . C74H C 0.6879(6) 0.2105(6) 0.9130(5) 0.086(4) Uiso 1 1 d . . . H160 H 0.6624 0.1799 0.8995 0.103 Uiso 1 1 calc R . . C75H C 0.7253(5) 0.2367(5) 0.8906(4) 0.073(4) Uiso 1 1 d . . . C76H C 0.7588(6) 0.2807(6) 0.9108(5) 0.086(4) Uiso 1 1 d . . . H162 H 0.7837 0.3005 0.8964 0.103 Uiso 1 1 calc R . . C77H C 0.7571(7) 0.2980(7) 0.9547(5) 0.097(5) Uiso 1 1 d . . . H163 H 0.7813 0.3291 0.9690 0.116 Uiso 1 1 calc R . . C80H C 0.4532(7) 0.2432(8) 0.5179(6) 0.117(6) Uiso 1 1 d . . . H145 H 0.4766 0.2336 0.4991 0.140 Uiso 1 1 calc R . . C81H C 0.4433(6) 0.2113(7) 0.5490(5) 0.101(5) Uiso 1 1 d . . . H144 H 0.4561 0.1797 0.5503 0.121 Uiso 1 1 calc R . . C82H C 0.4131(7) 0.2304(7) 0.5777(5) 0.097(5) Uiso 1 1 d . . . C83H C 0.3898(7) 0.2749(7) 0.5734(6) 0.119(6) Uiso 1 1 d . . . H142 H 0.3665 0.2853 0.5920 0.143 Uiso 1 1 calc R . . C84H C 0.4023(7) 0.3021(7) 0.5411(6) 0.103(5) Uiso 1 1 d . . . H141 H 0.3890 0.3334 0.5391 0.124 Uiso 1 1 calc R . . C85H C 0.4031(7) 0.2005(8) 0.6154(6) 0.107(5) Uiso 1 1 d . . . C86H C 0.4163(6) 0.1353(6) 0.6510(6) 0.085(4) Uiso 1 1 d . . . C87H C 0.3697(6) 0.1913(7) 0.6760(5) 0.088(4) Uiso 1 1 d . . . C88H C 0.4536(6) 0.0178(6) 0.6948(5) 0.085(4) Uiso 1 1 d . . . H146 H 0.4435 -0.0026 0.7159 0.101 Uiso 1 1 calc R . . C89H C 0.4328(6) 0.0591(6) 0.6905(5) 0.088(4) Uiso 1 1 d . . . H147 H 0.4116 0.0708 0.7105 0.105 Uiso 1 1 calc R . . C90H C 0.4420(6) 0.0864(6) 0.6560(5) 0.082(4) Uiso 1 1 d . . . C91H C 0.4763(6) 0.0722(6) 0.6291(5) 0.087(4) Uiso 1 1 d . . . H149 H 0.4836 0.0897 0.6058 0.104 Uiso 1 1 calc R . . C92H C 0.4990(7) 0.0318(6) 0.6380(5) 0.096(5) Uiso 1 1 d . . . H150 H 0.5239 0.0226 0.6204 0.116 Uiso 1 1 calc R . . C93H C 0.2875(6) 0.2744(6) 0.7370(5) 0.093(5) Uiso 1 1 d . . . H136 H 0.2705 0.3031 0.7339 0.112 Uiso 1 1 calc R . . C94H C 0.3147(6) 0.2563(6) 0.7052(5) 0.090(4) Uiso 1 1 d . . . H137 H 0.3167 0.2729 0.6809 0.108 Uiso 1 1 calc R . . C95H C 0.3390(6) 0.2136(6) 0.7094(5) 0.079(4) Uiso 1 1 d . . . C96H C 0.3375(6) 0.1915(6) 0.7456(5) 0.098(5) Uiso 1 1 d . . . H139 H 0.3564 0.1645 0.7501 0.118 Uiso 1 1 calc R . . C97H C 0.3082(6) 0.2090(7) 0.7749(5) 0.098(5) Uiso 1 1 d . . . H140 H 0.3039 0.1904 0.7980 0.117 Uiso 1 1 calc R . . N10X N 0.2101(6) 0.3066(6) 0.8705(5) 0.116(5) Uiso 1 1 d . . . N11X N 0.1735(6) 0.2283(6) 0.7931(5) 0.111(4) Uiso 1 1 d . . . N20X N 0.4852(6) -0.1156(6) 0.6497(5) 0.117(5) Uiso 1 1 d . . . N21X N 0.5837(7) -0.1023(6) 0.7042(5) 0.126(5) Uiso 1 1 d . . . N30X N 0.3896(7) 0.2973(7) 0.4235(5) 0.130(5) Uiso 1 1 d . . . N31X N 0.4790(8) 0.3859(7) 0.4272(6) 0.144(6) Uiso 1 1 d . . . N40X N 0.7710(7) 0.2642(6) 1.0648(5) 0.122(5) Uiso 1 1 d . . . N41X N 0.7077(7) 0.3339(6) 1.0983(5) 0.123(5) Uiso 1 1 d . . . N50X N 0.6895(5) 0.7438(5) 0.7886(4) 0.099(4) Uiso 1 1 d . . . N51X N 0.6424(5) 0.7424(5) 0.8663(4) 0.089(4) Uiso 1 1 d . . . N60X N 0.9893(6) 0.3032(6) 0.6933(5) 0.106(4) Uiso 1 1 d . . . N61X N 0.9739(7) 0.3818(7) 0.6373(6) 0.132(5) Uiso 1 1 d . . . C10X C 0.2343(10) 0.2914(10) 0.9142(8) 0.178(10) Uiso 1 1 d . . . H26A H 0.2706 0.3121 0.9229 0.267 Uiso 1 1 calc R . . H26B H 0.2346 0.2535 0.9103 0.267 Uiso 1 1 calc R . . H26C H 0.2123 0.2994 0.9360 0.267 Uiso 1 1 calc R . . C11X C 0.2116(9) 0.3619(9) 0.8750(7) 0.157(8) Uiso 1 1 d . . . H26D H 0.2447 0.3813 0.8925 0.235 Uiso 1 1 calc R . . H26E H 0.1813 0.3697 0.8885 0.235 Uiso 1 1 calc R . . H26F H 0.2096 0.3729 0.8472 0.235 Uiso 1 1 calc R . . C12X C 0.1510(10) 0.2721(10) 0.8551(9) 0.166(9) Uiso 1 1 d . . . H26G H 0.1452 0.2442 0.8732 0.200 Uiso 1 1 calc R . . H26H H 0.1262 0.2956 0.8615 0.200 Uiso 1 1 calc R . . C13X C 0.1371(15) 0.2499(16) 0.8180(13) 0.265(17) Uiso 1 1 d . . . H26I H 0.1232 0.2757 0.8024 0.318 Uiso 1 1 calc R . . H26J H 0.1066 0.2204 0.8180 0.318 Uiso 1 1 calc R . . C14X C 0.1781(9) 0.1737(9) 0.7881(8) 0.167(9) Uiso 1 1 d . . . H26K H 0.2041 0.1682 0.7691 0.251 Uiso 1 1 calc R . . H26L H 0.1436 0.1509 0.7763 0.251 Uiso 1 1 calc R . . H26M H 0.1899 0.1649 0.8157 0.251 Uiso 1 1 calc R . . C15X C 0.1545(9) 0.2423(9) 0.7519(8) 0.165(9) Uiso 1 1 d . . . H26N H 0.1606 0.2809 0.7541 0.248 Uiso 1 1 calc R . . H26O H 0.1165 0.2270 0.7442 0.248 Uiso 1 1 calc R . . H26P H 0.1739 0.2282 0.7303 0.248 Uiso 1 1 calc R . . C20X C 0.4322(8) -0.1220(8) 0.6539(7) 0.142(7) Uiso 1 1 d . . . H21A H 0.4150 -0.1596 0.6467 0.212 Uiso 1 1 calc R . . H21B H 0.4151 -0.1018 0.6349 0.212 Uiso 1 1 calc R . . H21C H 0.4286 -0.1090 0.6831 0.212 Uiso 1 1 calc R . . C21X C 0.4832(10) -0.1132(10) 0.6027(8) 0.170(9) Uiso 1 1 d . . . H21D H 0.4975 -0.0768 0.5987 0.254 Uiso 1 1 calc R . . H21E H 0.4463 -0.1243 0.5888 0.254 Uiso 1 1 calc R . . H21F H 0.5044 -0.1369 0.5903 0.254 Uiso 1 1 calc R . . C22X C 0.5056(11) -0.1599(10) 0.6655(8) 0.172(9) Uiso 1 1 d . . . H21G H 0.4882 -0.1680 0.6902 0.206 Uiso 1 1 calc R . . H21H H 0.4942 -0.1915 0.6433 0.206 Uiso 1 1 calc R . . C23X C 0.5567(13) -0.1529(12) 0.6764(10) 0.211(12) Uiso 1 1 d . . . H21I H 0.5734 -0.1552 0.6503 0.253 Uiso 1 1 calc R . . H21J H 0.5636 -0.1825 0.6909 0.253 Uiso 1 1 calc R . . C24X C 0.5814(8) -0.1101(8) 0.7481(7) 0.144(7) Uiso 1 1 d . . . H21K H 0.6066 -0.1319 0.7563 0.216 Uiso 1 1 calc R . . H21L H 0.5454 -0.1280 0.7510 0.216 Uiso 1 1 calc R . . H21M H 0.5907 -0.0756 0.7665 0.216 Uiso 1 1 calc R . . C25X C 0.6408(9) -0.0855(10) 0.6945(8) 0.171(9) Uiso 1 1 d . . . H21N H 0.6398 -0.0746 0.6666 0.256 Uiso 1 1 calc R . . H21O H 0.6587 -0.1154 0.6949 0.256 Uiso 1 1 calc R . . H21P H 0.6603 -0.0557 0.7159 0.256 Uiso 1 1 calc R . . C30X C 0.3870(9) 0.2393(9) 0.4140(7) 0.158(8) Uiso 1 1 d . . . H22A H 0.3860 0.2242 0.4401 0.236 Uiso 1 1 calc R . . H22B H 0.4183 0.2331 0.4014 0.236 Uiso 1 1 calc R . . H22C H 0.3548 0.2225 0.3941 0.236 Uiso 1 1 calc R . . C31X C 0.3418(9) 0.3029(9) 0.4323(7) 0.160(8) Uiso 1 1 d . . . H22D H 0.3303 0.3300 0.4174 0.240 Uiso 1 1 calc R . . H22E H 0.3437 0.3138 0.4628 0.240 Uiso 1 1 calc R . . H22F H 0.3163 0.2691 0.4233 0.240 Uiso 1 1 calc R . . C32X C 0.3996(10) 0.3193(10) 0.3837(8) 0.168(9) Uiso 1 1 d . . . H22G H 0.3654 0.3172 0.3657 0.202 Uiso 1 1 calc R . . H22H H 0.4208 0.2982 0.3676 0.202 Uiso 1 1 calc R . . C33X C 0.4292(12) 0.3762(12) 0.3949(10) 0.201(11) Uiso 1 1 d . . . H22I H 0.4048 0.3978 0.4060 0.242 Uiso 1 1 calc R . . H22J H 0.4393 0.3889 0.3688 0.242 Uiso 1 1 calc R . . C34X C 0.5276(12) 0.3846(12) 0.4194(10) 0.218(12) Uiso 1 1 d . . . H22K H 0.5499 0.3827 0.4455 0.327 Uiso 1 1 calc R . . H22L H 0.5423 0.4168 0.4084 0.327 Uiso 1 1 calc R . . H22M H 0.5266 0.3534 0.3984 0.327 Uiso 1 1 calc R . . C35X C 0.4910(11) 0.4447(11) 0.4464(9) 0.207(12) Uiso 1 1 d . . . H22N H 0.4740 0.4645 0.4270 0.311 Uiso 1 1 calc R . . H22O H 0.5294 0.4585 0.4511 0.311 Uiso 1 1 calc R . . H22P H 0.4771 0.4489 0.4733 0.311 Uiso 1 1 calc R . . C40X C 0.7453(10) 0.2058(10) 1.0514(9) 0.189(10) Uiso 1 1 d . . . H23A H 0.7111 0.2023 1.0339 0.283 Uiso 1 1 calc R . . H23B H 0.7398 0.1893 1.0765 0.283 Uiso 1 1 calc R . . H23C H 0.7685 0.1882 1.0353 0.283 Uiso 1 1 calc R . . C41X C 0.8208(10) 0.2764(10) 1.0530(8) 0.171(9) Uiso 1 1 d . . . H23D H 0.8474 0.2720 1.0756 0.256 Uiso 1 1 calc R . . H23E H 0.8282 0.3132 1.0480 0.256 Uiso 1 1 calc R . . H23F H 0.8223 0.2526 1.0272 0.256 Uiso 1 1 calc R . . C42X C 0.7689(11) 0.2769(11) 1.1120(9) 0.180(10) Uiso 1 1 d . . . H23G H 0.7592 0.2428 1.1224 0.216 Uiso 1 1 calc R . . H23H H 0.8053 0.2939 1.1259 0.216 Uiso 1 1 calc R . . C43X C 0.7401(13) 0.3042(13) 1.1241(10) 0.214(13) Uiso 1 1 d . . . H23I H 0.7623 0.3313 1.1469 0.257 Uiso 1 1 calc R . . H23J H 0.7144 0.2815 1.1379 0.257 Uiso 1 1 calc R . . C44X C 0.6537(8) 0.3232(8) 1.1068(7) 0.144(7) Uiso 1 1 d . . . H23K H 0.6418 0.2850 1.1066 0.216 Uiso 1 1 calc R . . H23L H 0.6309 0.3346 1.0852 0.216 Uiso 1 1 calc R . . H23M H 0.6518 0.3425 1.1346 0.216 Uiso 1 1 calc R . . C45X C 0.7326(8) 0.3916(8) 1.1065(7) 0.147(8) Uiso 1 1 d . . . H23N H 0.7127 0.4101 1.0880 0.221 Uiso 1 1 calc R . . H23O H 0.7694 0.3966 1.1009 0.221 Uiso 1 1 calc R . . H23P H 0.7319 0.4059 1.1360 0.221 Uiso 1 1 calc R . . C50X C 0.7479(9) 0.7441(9) 0.7910(8) 0.167(9) Uiso 1 1 d . . . H25A H 0.7629 0.7443 0.8203 0.250 Uiso 1 1 calc R . . H25B H 0.7659 0.7758 0.7811 0.250 Uiso 1 1 calc R . . H25C H 0.7529 0.7124 0.7732 0.250 Uiso 1 1 calc R . . C51X C 0.6682(8) 0.7409(8) 0.7440(6) 0.127(6) Uiso 1 1 d . . . H25D H 0.6723 0.7768 0.7370 0.191 Uiso 1 1 calc R . . H25E H 0.6304 0.7237 0.7392 0.191 Uiso 1 1 calc R . . H25F H 0.6876 0.7203 0.7262 0.191 Uiso 1 1 calc R . . C52X C 0.6766(11) 0.7939(10) 0.8124(9) 0.179(10) Uiso 1 1 d . . . H25G H 0.7051 0.8247 0.8111 0.215 Uiso 1 1 calc R . . H25H H 0.6430 0.7999 0.7980 0.215 Uiso 1 1 calc R . . C53X C 0.6715(9) 0.7911(8) 0.8535(7) 0.142(7) Uiso 1 1 d . . . H25I H 0.6545 0.8203 0.8637 0.170 Uiso 1 1 calc R . . H25J H 0.7079 0.7990 0.8693 0.170 Uiso 1 1 calc R . . C54X C 0.6673(9) 0.7338(9) 0.9061(7) 0.153(8) Uiso 1 1 d . . . H25K H 0.6417 0.7102 0.9188 0.230 Uiso 1 1 calc R . . H25L H 0.6795 0.7678 0.9250 0.230 Uiso 1 1 calc R . . H25M H 0.6978 0.7176 0.9017 0.230 Uiso 1 1 calc R . . C55X C 0.5862(8) 0.7445(8) 0.8675(7) 0.137(7) Uiso 1 1 d . . . H25N H 0.5698 0.7167 0.8823 0.206 Uiso 1 1 calc R . . H25O H 0.5676 0.7391 0.8386 0.206 Uiso 1 1 calc R . . H25P H 0.5839 0.7793 0.8822 0.206 Uiso 1 1 calc R . . C60X C 1.0095(9) 0.3138(9) 0.7357(7) 0.150(8) Uiso 1 1 d . . . H24A H 0.9816 0.3013 0.7521 0.225 Uiso 1 1 calc R . . H24B H 1.0226 0.3521 0.7443 0.225 Uiso 1 1 calc R . . H24C H 1.0389 0.2957 0.7407 0.225 Uiso 1 1 calc R . . C61X C 0.9735(10) 0.2457(10) 0.6785(8) 0.188(10) Uiso 1 1 d . . . H24D H 1.0047 0.2319 0.6722 0.282 Uiso 1 1 calc R . . H24E H 0.9473 0.2388 0.6530 0.282 Uiso 1 1 calc R . . H24F H 0.9578 0.2282 0.7005 0.282 Uiso 1 1 calc R . . C62X C 1.0351(14) 0.3248(14) 0.6630(12) 0.245(15) Uiso 1 1 d . . . H24G H 1.0697 0.3398 0.6811 0.294 Uiso 1 1 calc R . . H24H H 1.0396 0.2946 0.6427 0.294 Uiso 1 1 calc R . . C63X C 1.0210(12) 0.3606(12) 0.6427(10) 0.200(11) Uiso 1 1 d . . . H24I H 1.0265 0.3489 0.6134 0.239 Uiso 1 1 calc R . . H24J H 1.0495 0.3924 0.6534 0.239 Uiso 1 1 calc R . . C64X C 0.9846(8) 0.4343(8) 0.6496(7) 0.142(7) Uiso 1 1 d . . . H24K H 0.9525 0.4480 0.6432 0.213 Uiso 1 1 calc R . . H24L H 1.0125 0.4510 0.6347 0.213 Uiso 1 1 calc R . . H24M H 0.9968 0.4424 0.6801 0.213 Uiso 1 1 calc R . . C65X C 0.9473(11) 0.3680(11) 0.5946(9) 0.192(11) Uiso 1 1 d . . . H24N H 0.9218 0.3906 0.5899 0.288 Uiso 1 1 calc R . . H24O H 0.9285 0.3308 0.5896 0.288 Uiso 1 1 calc R . . H24P H 0.9735 0.3730 0.5751 0.288 Uiso 1 1 calc R . . Pd1Y Pd -0.04776(4) -0.36966(5) 0.95684(4) 0.0848(4) Uani 1 1 d . . . Pd2Y Pd 0.25170(6) -0.03728(7) 0.54186(4) 0.1221(6) Uani 1 1 d . . . Pd3Y Pd 0.32864(6) -0.43830(6) 0.71920(5) 0.1171(5) Uani 1 1 d . . . Pd4Y Pd -0.15221(6) -0.42789(6) 0.54191(4) 0.1095(5) Uani 1 1 d . . . Pd5Y Pd 0.35224(5) 0.03066(5) 0.95862(4) 0.0935(4) Uani 1 1 d . . . Pd6Y Pd -0.12078(6) 0.03573(6) 0.77980(7) 0.1272(6) Uani 1 1 d . . . N20L N 0.3445(5) -0.0186(6) 0.9011(4) 0.104(4) Uani 1 1 d . . . N21L N 0.3162(8) -0.1742(8) 0.7043(4) 0.152(7) Uani 1 1 d . . . N22L N 0.3297(8) -0.1645(8) 0.7826(5) 0.147(6) Uani 1 1 d . . . N23L N 0.3125(7) -0.0904(6) 0.7492(5) 0.127(5) Uani 1 1 d . . . N24L N 0.2758(6) -0.0647(7) 0.5954(5) 0.118(5) Uani 1 1 d . . . N25L N 0.3393(9) -0.3568(6) 0.7289(5) 0.152(7) Uani 1 1 d . . . N40L N 0.1759(6) -0.0588(6) 0.5573(5) 0.117(5) Uani 1 1 d . . . N41L N -0.0608(6) -0.1603(6) 0.6299(6) 0.119(5) Uani 1 1 d . . . N42L N 0.0050(6) -0.1700(6) 0.5842(5) 0.119(5) Uani 1 1 d . . . N43L N 0.0149(5) -0.0877(6) 0.6300(5) 0.108(5) Uani 1 1 d . . . N44L N -0.0919(5) -0.0087(5) 0.7374(5) 0.113(5) Uani 1 1 d . . . N45L N -0.1219(5) -0.3464(5) 0.5580(4) 0.102(4) Uani 1 1 d . . . N60L N 0.2729(6) 0.0024(5) 0.9576(5) 0.108(4) Uani 1 1 d . . . N61L N 0.0035(6) -0.1092(6) 0.9145(5) 0.130(5) Uani 1 1 d . . . N62L N 0.0925(5) -0.1146(6) 0.9469(5) 0.125(5) Uani 1 1 d . . . N63L N 0.0748(6) -0.0392(6) 0.9138(6) 0.130(6) Uani 1 1 d . . . N64L N -0.0764(5) 0.0085(5) 0.8247(6) 0.137(6) Uani 1 1 d . . . N65L N -0.0219(5) -0.2882(5) 0.9566(4) 0.100(4) Uani 1 1 d . . . N80L N -0.1022(6) -0.4343(5) 0.5936(4) 0.096(4) Uani 1 1 d . . . N81L N 0.0770(7) -0.4112(7) 0.7769(5) 0.133(5) Uani 1 1 d . . . N82L N -0.0091(5) -0.4097(5) 0.7435(4) 0.096(4) Uani 1 1 d . . . N83L N 0.0569(6) -0.4300(7) 0.6998(4) 0.130(5) Uani 1 1 d . . . N84L N 0.2492(7) -0.4411(7) 0.7241(6) 0.140(6) Uani 1 1 d . . . N85L N -0.0232(5) -0.3821(5) 0.8987(4) 0.089(4) Uani 1 1 d . . . C20L C 0.3516(6) -0.0662(7) 0.8989(6) 0.098(5) Uiso 1 1 d . . . H414 H 0.3622 -0.0780 0.9244 0.117 Uiso 1 1 calc R . . C21L C 0.3446(7) -0.1027(8) 0.8606(6) 0.117(6) Uiso 1 1 d . . . H413 H 0.3494 -0.1380 0.8604 0.141 Uiso 1 1 calc R . . C22L C 0.3293(7) -0.0825(7) 0.8209(6) 0.109(5) Uiso 1 1 d . . . C23L C 0.3200(8) -0.0312(9) 0.8239(7) 0.136(7) Uiso 1 1 d . . . H411 H 0.3070 -0.0183 0.7995 0.163 Uiso 1 1 calc R . . C24L C 0.3301(7) 0.0010(8) 0.8636(7) 0.121(6) Uiso 1 1 d . . . H410 H 0.3272 0.0370 0.8654 0.145 Uiso 1 1 calc R . . C25L C 0.3212(8) -0.1136(9) 0.7817(7) 0.113(6) Uiso 1 1 d . . . C26L C 0.3096(9) -0.1238(11) 0.7138(9) 0.145(8) Uiso 1 1 d . . . C27L C 0.3271(9) -0.1921(9) 0.7415(8) 0.138(7) Uiso 1 1 d . . . C28L C 0.2852(7) -0.0312(8) 0.6343(6) 0.108(5) Uiso 1 1 d . . . H409 H 0.2829 0.0050 0.6356 0.129 Uiso 1 1 calc R . . C29L C 0.2979(7) -0.0508(7) 0.6710(6) 0.110(5) Uiso 1 1 d . . . H408 H 0.3067 -0.0279 0.6974 0.131 Uiso 1 1 calc R . . C30L C 0.2976(7) -0.1022(8) 0.6690(6) 0.115(6) Uiso 1 1 d . . . C31L C 0.2903(7) -0.1382(8) 0.6307(7) 0.124(6) Uiso 1 1 d . . . H406 H 0.2924 -0.1744 0.6291 0.149 Uiso 1 1 calc R . . C32L C 0.2799(8) -0.1144(9) 0.5965(7) 0.132(7) Uiso 1 1 d . . . H405 H 0.2750 -0.1365 0.5698 0.158 Uiso 1 1 calc R . . C33L C 0.3252(9) -0.3367(10) 0.6983(8) 0.146(8) Uiso 1 1 d . . . H400 H 0.3153 -0.3607 0.6726 0.175 Uiso 1 1 calc R . . C34L C 0.3211(9) -0.2802(9) 0.6947(8) 0.150(8) Uiso 1 1 d . . . H401 H 0.3145 -0.2664 0.6693 0.180 Uiso 1 1 calc R . . C35L C 0.3292(9) -0.2513(9) 0.7374(8) 0.142(7) Uiso 1 1 d . . . C36L C 0.3450(7) -0.2750(8) 0.7728(7) 0.125(6) Uiso 1 1 d . . . H403 H 0.3551 -0.2551 0.8003 0.150 Uiso 1 1 calc R . . C37L C 0.3449(8) -0.3279(9) 0.7650(8) 0.133(7) Uiso 1 1 d . . . H404 H 0.3496 -0.3449 0.7889 0.159 Uiso 1 1 calc R . . C40L C 0.1500(9) -0.1097(9) 0.5440(7) 0.140(7) Uiso 1 1 d . . . H440 H 0.1652 -0.1326 0.5259 0.168 Uiso 1 1 calc R . . C41L C 0.0995(8) -0.1294(8) 0.5571(6) 0.116(6) Uiso 1 1 d . . . H439 H 0.0805 -0.1646 0.5467 0.139 Uiso 1 1 calc R . . C42L C 0.0806(8) -0.0986(8) 0.5832(6) 0.113(6) Uiso 1 1 d . . . C43L C 0.1100(8) -0.0459(8) 0.6003(6) 0.122(6) Uiso 1 1 d . . . H437 H 0.0972 -0.0242 0.6211 0.146 Uiso 1 1 calc R . . C44L C 0.1565(8) -0.0277(8) 0.5863(7) 0.118(6) Uiso 1 1 d . . . H436 H 0.1757 0.0074 0.5968 0.141 Uiso 1 1 calc R . . C45L C 0.0295(8) -0.1189(8) 0.6009(7) 0.109(6) Uiso 1 1 d . . . C46L C -0.0318(8) -0.1095(8) 0.6446(6) 0.115(6) Uiso 1 1 d . . . C47L C -0.0399(9) -0.1873(9) 0.5996(7) 0.119(6) Uiso 1 1 d . . . C48L C -0.0477(8) 0.0076(7) 0.7202(6) 0.110(5) Uiso 1 1 d . . . H441 H -0.0284 0.0429 0.7299 0.132 Uiso 1 1 calc R . . C49L C -0.0282(8) -0.0221(8) 0.6903(6) 0.122(6) Uiso 1 1 d . . . H442 H 0.0019 -0.0064 0.6786 0.147 Uiso 1 1 calc R . . C50L C -0.0524(7) -0.0759(7) 0.6763(6) 0.103(5) Uiso 1 1 d . . . C51L C -0.0996(8) -0.0932(8) 0.6914(6) 0.123(6) Uiso 1 1 d . . . H444 H -0.1182 -0.1288 0.6825 0.148 Uiso 1 1 calc R . . C52L C -0.1207(8) -0.0600(8) 0.7192(6) 0.119(6) Uiso 1 1 d . . . H445 H -0.1552 -0.0722 0.7261 0.143 Uiso 1 1 calc R . . C53L C -0.1402(8) -0.3159(8) 0.5839(6) 0.109(6) Uiso 1 1 d . . . H446 H -0.1732 -0.3302 0.5924 0.130 Uiso 1 1 calc R . . C54L C -0.1175(7) -0.2653(7) 0.6006(6) 0.110(5) Uiso 1 1 d . . . H447 H -0.1323 -0.2457 0.6214 0.132 Uiso 1 1 calc R . . C55L C -0.0691(7) -0.2422(7) 0.5851(6) 0.104(5) Uiso 1 1 d . . . C56L C -0.0510(8) -0.2741(8) 0.5536(6) 0.128(6) Uiso 1 1 d . . . H449 H -0.0217 -0.2603 0.5403 0.154 Uiso 1 1 calc R . . C57L C -0.0772(8) -0.3254(8) 0.5431(6) 0.121(6) Uiso 1 1 d . . . H450 H -0.0632 -0.3482 0.5240 0.145 Uiso 1 1 calc R . . C60L C 0.2374(8) 0.0276(8) 0.9394(6) 0.124(6) Uiso 1 1 d . . . H468 H 0.2505 0.0608 0.9312 0.149 Uiso 1 1 calc R . . C61L C 0.1841(8) 0.0082(8) 0.9323(6) 0.121(6) Uiso 1 1 d . . . H467 H 0.1608 0.0260 0.9178 0.145 Uiso 1 1 calc R . . C62L C 0.1639(8) -0.0405(8) 0.9474(6) 0.117(6) Uiso 1 1 d . . . C63L C 0.1985(7) -0.0633(7) 0.9673(6) 0.109(5) Uiso 1 1 d . . . H465 H 0.1864 -0.0948 0.9783 0.131 Uiso 1 1 calc R . . C64L C 0.2547(7) -0.0406(7) 0.9724(6) 0.111(6) Uiso 1 1 d . . . H464 H 0.2789 -0.0574 0.9870 0.133 Uiso 1 1 calc R . . C65L C 0.1066(8) -0.0661(8) 0.9346(6) 0.117(6) Uiso 1 1 d . . . C66L C 0.0276(9) -0.0608(9) 0.9061(6) 0.118(6) Uiso 1 1 d . . . C67L C 0.0399(9) -0.1337(8) 0.9369(6) 0.115(6) Uiso 1 1 d . . . C68L C -0.0952(9) -0.0379(9) 0.8414(7) 0.142(7) Uiso 1 1 d . . . H458 H -0.1320 -0.0533 0.8348 0.170 Uiso 1 1 calc R . . C69L C -0.0646(7) -0.0628(7) 0.8665(6) 0.108(5) Uiso 1 1 d . . . H457 H -0.0792 -0.0956 0.8745 0.130 Uiso 1 1 calc R . . C70L C -0.0097(7) -0.0373(7) 0.8801(6) 0.106(5) Uiso 1 1 d . . . C71L C 0.0101(8) 0.0111(7) 0.8671(6) 0.113(6) Uiso 1 1 d . . . H455 H 0.0453 0.0305 0.8769 0.136 Uiso 1 1 calc R . . C72L C -0.0247(8) 0.0293(8) 0.8389(6) 0.119(6) Uiso 1 1 d . . . H454 H -0.0099 0.0604 0.8284 0.143 Uiso 1 1 calc R . . C73L C 0.0294(6) -0.2661(6) 0.9722(5) 0.087(4) Uiso 1 1 d . . . H463 H 0.0510 -0.2861 0.9861 0.104 Uiso 1 1 calc R . . C74L C 0.0507(7) -0.2138(7) 0.9677(5) 0.102(5) Uiso 1 1 d . . . H462 H 0.0864 -0.1976 0.9791 0.123 Uiso 1 1 calc R . . C75L C 0.0191(7) -0.1868(7) 0.9469(6) 0.105(5) Uiso 1 1 d . . . C76L C -0.0376(8) -0.2126(8) 0.9298(6) 0.120(6) Uiso 1 1 d . . . H460 H -0.0617 -0.1949 0.9162 0.144 Uiso 1 1 calc R . . C77L C -0.0513(8) -0.2654(7) 0.9357(6) 0.109(6) Uiso 1 1 d . . . H459 H -0.0853 -0.2853 0.9229 0.131 Uiso 1 1 calc R . . C80L C -0.0494(7) -0.4363(6) 0.5917(6) 0.101(5) Uiso 1 1 d . . . H423 H -0.0374 -0.4401 0.5650 0.121 Uiso 1 1 calc R . . C81L C -0.0157(7) -0.4331(6) 0.6263(6) 0.105(5) Uiso 1 1 d . . . H424 H 0.0198 -0.4358 0.6237 0.127 Uiso 1 1 calc R . . C82L C -0.0308(6) -0.4254(6) 0.6679(5) 0.089(4) Uiso 1 1 d . . . C83L C -0.0842(6) -0.4251(6) 0.6688(5) 0.087(4) Uiso 1 1 d . . . H426 H -0.0967 -0.4223 0.6953 0.105 Uiso 1 1 calc R . . C84L C -0.1196(7) -0.4287(6) 0.6333(5) 0.096(5) Uiso 1 1 d . . . H427 H -0.1556 -0.4275 0.6354 0.115 Uiso 1 1 calc R . . C85L C 0.0077(7) -0.4219(6) 0.7063(5) 0.088(4) Uiso 1 1 d . . . C86L C 0.0897(8) -0.4245(7) 0.7361(7) 0.106(5) Uiso 1 1 d . . . C87L C 0.0267(7) -0.4042(6) 0.7781(6) 0.091(5) Uiso 1 1 d . . . C88L C 0.2308(8) -0.4406(7) 0.7623(7) 0.123(6) Uiso 1 1 d . . . H422 H 0.2540 -0.4434 0.7864 0.148 Uiso 1 1 calc R . . C89L C 0.1785(8) -0.4361(7) 0.7666(7) 0.129(6) Uiso 1 1 d . . . H421 H 0.1658 -0.4376 0.7930 0.154 Uiso 1 1 calc R . . C90L C 0.1473(8) -0.4299(8) 0.7334(7) 0.121(6) Uiso 1 1 d . . . C91L C 0.1597(10) -0.4306(9) 0.6898(8) 0.156(8) Uiso 1 1 d . . . H419 H 0.1347 -0.4317 0.6657 0.187 Uiso 1 1 calc R . . C92L C 0.2184(11) -0.4294(10) 0.6893(9) 0.168(9) Uiso 1 1 d . . . H418 H 0.2343 -0.4208 0.6654 0.202 Uiso 1 1 calc R . . C93L C -0.0559(7) -0.3802(6) 0.8626(6) 0.098(5) Uiso 1 1 d . . . H428 H -0.0912 -0.3760 0.8648 0.117 Uiso 1 1 calc R . . C94L C -0.0396(7) -0.3841(7) 0.8232(6) 0.109(5) Uiso 1 1 d . . . H429 H -0.0621 -0.3799 0.7991 0.130 Uiso 1 1 calc R . . C95L C 0.0117(6) -0.3947(6) 0.8197(5) 0.090(4) Uiso 1 1 d . . . C96L C 0.0456(7) -0.3980(7) 0.8561(6) 0.110(5) Uiso 1 1 d . . . H431 H 0.0797 -0.4056 0.8543 0.131 Uiso 1 1 calc R . . C97L C 0.0266(7) -0.3894(7) 0.8962(6) 0.107(5) Uiso 1 1 d . . . H432 H 0.0496 -0.3889 0.9214 0.128 Uiso 1 1 calc R . . N50Y N 0.4322(6) 0.0577(6) 0.9584(5) 0.125(5) Uiso 1 1 d D . . N51Y N 0.3601(6) 0.0786(6) 1.0159(5) 0.126(5) Uiso 1 1 d D . . C50Y C 0.4421(11) 0.0899(9) 0.9243(7) 0.203(11) Uiso 1 1 d D . . H51A H 0.4343 0.1249 0.9324 0.304 Uiso 1 1 calc R . . H51B H 0.4192 0.0720 0.8981 0.304 Uiso 1 1 calc R . . H51C H 0.4794 0.0939 0.9200 0.304 Uiso 1 1 calc R . . C51Y C 0.4623(8) 0.0151(7) 0.9480(7) 0.155(8) Uiso 1 1 d D . . H51D H 0.4570 -0.0104 0.9676 0.233 Uiso 1 1 calc R . . H51E H 0.5002 0.0310 0.9504 0.233 Uiso 1 1 calc R . . H51F H 0.4493 -0.0032 0.9191 0.233 Uiso 1 1 calc R . . C52Y C 0.4494(9) 0.0870(10) 1.0017(7) 0.195(11) Uiso 1 1 d D . . H51G H 0.4611 0.0622 1.0196 0.234 Uiso 1 1 calc R . . H51H H 0.4810 0.1150 1.0011 0.234 Uiso 1 1 calc R . . C53Y C 0.4149(8) 0.1098(8) 1.0207(8) 0.194(11) Uiso 1 1 d D . . H51I H 0.4136 0.1434 1.0098 0.233 Uiso 1 1 calc R . . H51J H 0.4286 0.1191 1.0512 0.233 Uiso 1 1 calc R . . C54Y C 0.3234(8) 0.1150(9) 1.0154(8) 0.176(9) Uiso 1 1 d D . . H51K H 0.2872 0.0948 1.0052 0.263 Uiso 1 1 calc R . . H51L H 0.3336 0.1406 0.9966 0.263 Uiso 1 1 calc R . . H51M H 0.3250 0.1339 1.0440 0.263 Uiso 1 1 calc R . . C55Y C 0.3496(9) 0.0494(8) 1.0507(7) 0.168(9) Uiso 1 1 d D . . H51N H 0.3296 0.0134 1.0394 0.252 Uiso 1 1 calc R . . H51O H 0.3289 0.0675 1.0691 0.252 Uiso 1 1 calc R . . H51P H 0.3834 0.0477 1.0670 0.252 Uiso 1 1 calc R . . N10Y N -0.0763(6) -0.4500(5) 0.9567(4) 0.114(5) Uiso 1 1 d D . . N11Y N -0.0749(6) -0.3571(5) 1.0160(5) 0.125(5) Uiso 1 1 d D . . C10Y C -0.0351(7) -0.4810(8) 0.9491(6) 0.141(7) Uiso 1 1 d D . . H52A H -0.0330 -0.4874 0.9189 0.212 Uiso 1 1 calc R . . H52B H -0.0444 -0.5150 0.9592 0.212 Uiso 1 1 calc R . . H52C H -0.0007 -0.4612 0.9643 0.212 Uiso 1 1 calc R . . C11Y C -0.1197(8) -0.4736(10) 0.9221(7) 0.190(10) Uiso 1 1 d D . . H52D H -0.1264 -0.5123 0.9194 0.286 Uiso 1 1 calc R . . H52E H -0.1098 -0.4628 0.8957 0.286 Uiso 1 1 calc R . . H52F H -0.1519 -0.4613 0.9281 0.286 Uiso 1 1 calc R . . C12Y C -0.0914(10) -0.4535(8) 0.9995(6) 0.188(10) Uiso 1 1 d D . . H52G H -0.1226 -0.4831 0.9967 0.226 Uiso 1 1 calc R . . H52H H -0.0618 -0.4629 1.0170 0.226 Uiso 1 1 calc R . . C13Y C -0.1031(8) -0.4108(7) 1.0202(7) 0.155(8) Uiso 1 1 d D . . H52I H -0.0981 -0.4136 1.0505 0.187 Uiso 1 1 calc R . . H52J H -0.1415 -0.4127 1.0119 0.187 Uiso 1 1 calc R . . C14Y C -0.0295(7) -0.3356(8) 1.0496(6) 0.143(7) Uiso 1 1 d D . . H52K H -0.0425 -0.3287 1.0767 0.214 Uiso 1 1 calc R . . H52L H -0.0091 -0.3024 1.0433 0.214 Uiso 1 1 calc R . . H52M H -0.0065 -0.3613 1.0512 0.214 Uiso 1 1 calc R . . C15Y C -0.1081(8) -0.3178(8) 1.0182(8) 0.176(9) Uiso 1 1 d D . . H52N H -0.1332 -0.3239 0.9920 0.264 Uiso 1 1 calc R . . H52O H -0.0856 -0.2822 1.0217 0.264 Uiso 1 1 calc R . . H52P H -0.1277 -0.3208 1.0422 0.264 Uiso 1 1 calc R . . N30Y N 0.3990(6) -0.4390(5) 0.7159(5) 0.120(5) Uiso 1 1 d D . . N31Y N 0.3173(6) -0.5202(6) 0.7048(5) 0.136(5) Uiso 1 1 d D . . C30Y C 0.4442(12) -0.4114(12) 0.7512(8) 0.283(18) Uiso 1 1 d D . . H53A H 0.4784 -0.4142 0.7419 0.425 Uiso 1 1 calc R . . H53B H 0.4404 -0.4283 0.7763 0.425 Uiso 1 1 calc R . . H53C H 0.4428 -0.3739 0.7580 0.425 Uiso 1 1 calc R . . C31Y C 0.4174(11) -0.4094(10) 0.6813(7) 0.221(13) Uiso 1 1 d D . . H53D H 0.4521 -0.4161 0.6757 0.331 Uiso 1 1 calc R . . H53E H 0.4203 -0.3714 0.6900 0.331 Uiso 1 1 calc R . . H53F H 0.3916 -0.4217 0.6555 0.331 Uiso 1 1 calc R . . C32Y C 0.4097(10) -0.4931(9) 0.7064(12) 0.32(2) Uiso 1 1 d D . . H53G H 0.4274 -0.4943 0.6808 0.387 Uiso 1 1 calc R . . H53H H 0.4357 -0.4973 0.7299 0.387 Uiso 1 1 calc R . . C33Y C 0.3707(8) -0.5346(8) 0.7003(8) 0.192(11) Uiso 1 1 d D . . H53I H 0.3779 -0.5581 0.7210 0.231 Uiso 1 1 calc R . . H53J H 0.3690 -0.5546 0.6717 0.231 Uiso 1 1 calc R . . C34Y C 0.2997(9) -0.5461(10) 0.7385(7) 0.191(10) Uiso 1 1 d D . . H53K H 0.3180 -0.5753 0.7416 0.286 Uiso 1 1 calc R . . H53L H 0.2613 -0.5602 0.7323 0.286 Uiso 1 1 calc R . . H53M H 0.3079 -0.5207 0.7648 0.286 Uiso 1 1 calc R . . C35Y C 0.2830(9) -0.5416(10) 0.6640(6) 0.196(11) Uiso 1 1 d D . . H53N H 0.2901 -0.5760 0.6529 0.294 Uiso 1 1 calc R . . H53O H 0.2905 -0.5170 0.6440 0.294 Uiso 1 1 calc R . . H53P H 0.2456 -0.5460 0.6682 0.294 Uiso 1 1 calc R . . N40Y N -0.1833(6) -0.5090(5) 0.5250(5) 0.124(5) Uiso 1 1 d D . . N41Y N -0.2048(7) -0.4205(6) 0.4887(5) 0.148(6) Uiso 1 1 d D . . C40Y C -0.2067(8) -0.5355(8) 0.5598(6) 0.140(7) Uiso 1 1 d D . . H54A H -0.1782 -0.5437 0.5787 0.210 Uiso 1 1 calc R . . H54B H -0.2323 -0.5683 0.5472 0.210 Uiso 1 1 calc R . . H54C H -0.2248 -0.5115 0.5758 0.210 Uiso 1 1 calc R . . C41Y C -0.1437(7) -0.5373(8) 0.5121(6) 0.146(7) Uiso 1 1 d D . . H54D H -0.1161 -0.5346 0.5361 0.219 Uiso 1 1 calc R . . H54E H -0.1278 -0.5220 0.4893 0.219 Uiso 1 1 calc R . . H54F H -0.1604 -0.5747 0.5022 0.219 Uiso 1 1 calc R . . C42Y C -0.2320(9) -0.5119(9) 0.4947(8) 0.212(12) Uiso 1 1 d D . . H54G H -0.2396 -0.5467 0.4761 0.255 Uiso 1 1 calc R . . H54H H -0.2620 -0.5113 0.5110 0.255 Uiso 1 1 calc R . . C43Y C -0.2318(9) -0.4755(8) 0.4706(7) 0.189(10) Uiso 1 1 d D . . H54I H -0.2691 -0.4754 0.4603 0.227 Uiso 1 1 calc R . . H54J H -0.2151 -0.4865 0.4457 0.227 Uiso 1 1 calc R . . C44Y C -0.2440(9) -0.3906(8) 0.5010(8) 0.175(9) Uiso 1 1 d D . . H54K H -0.2652 -0.3846 0.4757 0.263 Uiso 1 1 calc R . . H54L H -0.2260 -0.3565 0.5179 0.263 Uiso 1 1 calc R . . H54M H -0.2674 -0.4107 0.5177 0.263 Uiso 1 1 calc R . . C45Y C -0.1764(9) -0.3944(8) 0.4579(7) 0.171(9) Uiso 1 1 d D . . H54K' H -0.2020 -0.3878 0.4356 0.256 Uiso 1 1 calc R . . H54L' H -0.1544 -0.4173 0.4455 0.256 Uiso 1 1 calc R . . H54M' H -0.1536 -0.3606 0.4721 0.256 Uiso 1 1 calc R . . N60Y N -0.1504(8) 0.0799(8) 0.8241(5) 0.182(8) Uiso 1 1 d D . . N61Y N -0.1655(7) 0.0628(7) 0.7349(5) 0.148(6) Uiso 1 1 d D . . C60Y C -0.1100(9) 0.1237(9) 0.8494(8) 0.188(10) Uiso 1 1 d D . . H55A H -0.0962 0.1125 0.8755 0.282 Uiso 1 1 calc R . . H55B H -0.1260 0.1543 0.8564 0.282 Uiso 1 1 calc R . . H55C H -0.0808 0.1335 0.8332 0.282 Uiso 1 1 calc R . . C61Y C -0.1779(9) 0.0490(9) 0.8534(7) 0.175(9) Uiso 1 1 d D . . H55D H -0.1902 0.0119 0.8399 0.262 Uiso 1 1 calc R . . H55E H -0.2084 0.0637 0.8605 0.262 Uiso 1 1 calc R . . H55F H -0.1533 0.0508 0.8792 0.262 Uiso 1 1 calc R . . C62Y C -0.1890(11) 0.1040(12) 0.7989(7) 0.269(17) Uiso 1 1 d D . . H55G H -0.2252 0.0851 0.8013 0.323 Uiso 1 1 calc R . . H55H H -0.1851 0.1411 0.8125 0.323 Uiso 1 1 calc R . . C63Y C -0.1861(10) 0.1044(9) 0.7587(7) 0.197(11) Uiso 1 1 d D . . H55I H -0.1637 0.1389 0.7561 0.237 Uiso 1 1 calc R . . H55J H -0.2222 0.1033 0.7445 0.237 Uiso 1 1 calc R . . C64Y C -0.1399(10) 0.0841(10) 0.7014(8) 0.208(12) Uiso 1 1 d D . . H55K H -0.1427 0.0557 0.6777 0.313 Uiso 1 1 calc R . . H55L H -0.1024 0.0996 0.7119 0.313 Uiso 1 1 calc R . . H55M H -0.1575 0.1116 0.6921 0.313 Uiso 1 1 calc R . . C65Y C -0.2093(10) 0.0186(9) 0.7160(8) 0.216(12) Uiso 1 1 d D . . H55N H -0.2123 -0.0088 0.7342 0.324 Uiso 1 1 calc R . . H55O H -0.2025 0.0035 0.6882 0.324 Uiso 1 1 calc R . . H55P H -0.2425 0.0313 0.7129 0.324 Uiso 1 1 calc R . . N20Y N 0.2268(6) -0.0100(7) 0.4863(5) 0.143(6) Uiso 1 1 d D . . N21Y N 0.3292(6) -0.0158(7) 0.5257(5) 0.148(6) Uiso 1 1 d D . . C20Y C 0.2005(8) 0.0342(8) 0.4980(7) 0.156(8) Uiso 1 1 d D . . H56A H 0.1628 0.0240 0.4861 0.233 Uiso 1 1 calc R . . H56B H 0.2173 0.0655 0.4868 0.233 Uiso 1 1 calc R . . H56C H 0.2040 0.0425 0.5288 0.233 Uiso 1 1 calc R . . C21Y C 0.1866(9) -0.0502(8) 0.4564(7) 0.188(10) Uiso 1 1 d D . . H56D H 0.1696 -0.0775 0.4716 0.281 Uiso 1 1 calc R . . H56E H 0.2039 -0.0667 0.4343 0.281 Uiso 1 1 calc R . . H56F H 0.1597 -0.0331 0.4436 0.281 Uiso 1 1 calc R . . C22Y C 0.2761(8) 0.0135(11) 0.4698(8) 0.220(13) Uiso 1 1 d D . . H56G H 0.2717 -0.0014 0.4395 0.264 Uiso 1 1 calc R . . H56H H 0.2774 0.0520 0.4715 0.264 Uiso 1 1 calc R . . C23Y C 0.3224(9) 0.0081(11) 0.4869(8) 0.222(13) Uiso 1 1 d D . . H56I H 0.3458 0.0439 0.4928 0.267 Uiso 1 1 calc R . . H56J H 0.3368 -0.0130 0.4649 0.267 Uiso 1 1 calc R . . C24Y C 0.3653(11) 0.0223(10) 0.5585(7) 0.221(13) Uiso 1 1 d D . . H56K H 0.3813 0.0034 0.5791 0.331 Uiso 1 1 calc R . . H56L H 0.3456 0.0462 0.5727 0.331 Uiso 1 1 calc R . . H56M H 0.3933 0.0429 0.5458 0.331 Uiso 1 1 calc R . . C25Y C 0.3517(10) -0.0626(8) 0.5210(8) 0.192(10) Uiso 1 1 d D . . H56N H 0.3350 -0.0856 0.4945 0.287 Uiso 1 1 calc R . . H56O H 0.3453 -0.0817 0.5447 0.287 Uiso 1 1 calc R . . H56P H 0.3900 -0.0521 0.5206 0.287 Uiso 1 1 calc R . . C10G C 0.6777(12) 0.2946(12) 0.7060(10) 0.214(12) Uiso 1 1 d D A 1 H10G H 0.6785 0.2894 0.6764 0.256 Uiso 1 1 calc R A 1 C11G C 0.7123(10) 0.3324(10) 0.7277(8) 0.163(9) Uiso 1 1 d D A 1 H11G H 0.7386 0.3517 0.7142 0.196 Uiso 1 1 calc R A 1 C12G C 0.7129(10) 0.3464(10) 0.7709(8) 0.168(9) Uiso 1 1 d D A 1 H12G H 0.7401 0.3738 0.7871 0.202 Uiso 1 1 calc R A 1 C13G C 0.6693(10) 0.3171(10) 0.7916(7) 0.167(9) Uiso 1 1 d D A 1 C14G C 0.6335(9) 0.2724(9) 0.7670(8) 0.145(7) Uiso 1 1 d D A 1 C15G C 0.6342(11) 0.2558(11) 0.7222(9) 0.176(9) Uiso 1 1 d D A 1 C16G C 0.5910(12) 0.2080(13) 0.7042(11) 0.215(13) Uiso 1 1 d D A 1 H16G H 0.5883 0.1942 0.6751 0.258 Uiso 1 1 calc R A 1 C17G C 0.5585(11) 0.1856(11) 0.7249(9) 0.177(10) Uiso 1 1 d D A 1 H17G H 0.5316 0.1575 0.7093 0.212 Uiso 1 1 calc R A 1 C18G C 0.5565(10) 0.1961(10) 0.7679(8) 0.177(9) Uiso 1 1 d D A 1 H18G H 0.5330 0.1745 0.7821 0.212 Uiso 1 1 calc R A 1 C19G C 0.5957(10) 0.2453(10) 0.7893(8) 0.170(9) Uiso 1 1 d D A 1 C20G C 0.4570(15) 0.3599(13) 0.7617(11) 0.242(15) Uiso 1 1 d D A 1 H20G H 0.4324 0.3744 0.7452 0.290 Uiso 1 1 calc R A 1 C21G C 0.4441(12) 0.3156(12) 0.7736(9) 0.201(11) Uiso 1 1 d D A 1 H21Q H 0.4099 0.2948 0.7621 0.241 Uiso 1 1 calc R A 1 C22G C 0.4751(9) 0.2946(11) 0.8018(8) 0.179(10) Uiso 1 1 d D A 1 H22Q H 0.4596 0.2622 0.8101 0.214 Uiso 1 1 calc R A 1 C23G C 0.5317(9) 0.3198(9) 0.8200(7) 0.155(8) Uiso 1 1 d D A 1 C24G C 0.5506(8) 0.3694(8) 0.8065(7) 0.135(7) Uiso 1 1 d D A 1 C25G C 0.5195(12) 0.3914(11) 0.7769(9) 0.187(10) Uiso 1 1 d D A 1 C26G C 0.5504(12) 0.4473(12) 0.7599(10) 0.198(11) Uiso 1 1 d D A 1 H26Q H 0.5350 0.4637 0.7385 0.238 Uiso 1 1 calc R A 1 C27G C 0.5966(12) 0.4635(12) 0.7797(9) 0.198(11) Uiso 1 1 d D A 1 H27G H 0.6117 0.4986 0.7763 0.238 Uiso 1 1 calc R A 1 C28G C 0.6303(13) 0.4423(12) 0.8052(10) 0.231(14) Uiso 1 1 d D A 1 H28G H 0.6674 0.4568 0.8115 0.278 Uiso 1 1 calc R A 1 C29G C 0.6038(9) 0.3940(9) 0.8226(8) 0.162(9) Uiso 1 1 d D A 1 C30G C 0.6075(10) 0.2776(10) 0.8344(8) 0.190(10) Uiso 1 1 d D A 1 H30G H 0.6146 0.2534 0.8549 0.227 Uiso 1 1 calc R A 1 C31G C 0.6564(9) 0.3208(8) 0.8375(7) 0.150(8) Uiso 1 1 d D A 1 H31G H 0.6865 0.3182 0.8588 0.179 Uiso 1 1 calc R A 1 C32G C 0.6246(8) 0.3575(8) 0.8522(7) 0.151(8) Uiso 1 1 d D A 1 H32G H 0.6395 0.3773 0.8812 0.182 Uiso 1 1 calc R A 1 C33G C 0.5770(6) 0.3141(7) 0.8528(5) 0.146(7) Uiso 1 1 d D A 1 H33G H 0.5674 0.3089 0.8812 0.175 Uiso 1 1 calc R A 1 C70G C 0.0071(6) -0.1693(7) 0.7328(5) 0.234(18) Uiso 0.74 1 d PRD A 2 H70G H -0.0008 -0.1447 0.7543 0.280 Uiso 0.74 1 calc PR A 2 C71G C -0.0262(7) -0.2196(9) 0.7198(8) 0.30(3) Uiso 0.74 1 d PD A 2 H71Q H -0.0573 -0.2276 0.7327 0.364 Uiso 0.74 1 calc PR A 2 C72G C -0.0165(10) -0.2597(8) 0.6886(9) 0.38(4) Uiso 0.74 1 d PD A 2 H72Q H -0.0403 -0.2932 0.6815 0.461 Uiso 0.74 1 calc PR A 2 C73G C 0.0287(13) -0.2485(9) 0.6689(12) 0.35(3) Uiso 0.74 1 d PD A 2 C74G C 0.0608(9) -0.1946(8) 0.6808(7) 0.166(12) Uiso 0.74 1 d PD A 2 C75G C 0.0538(9) -0.1560(8) 0.7125(9) 0.224(18) Uiso 0.74 1 d PD A 2 C76G C 0.0930(12) -0.1072(9) 0.7224(12) 0.30(3) Uiso 0.74 1 d PD A 2 H76G H 0.0891 -0.0788 0.7426 0.361 Uiso 0.74 1 calc PR A 2 C77G C 0.1372(11) -0.1032(11) 0.7011(11) 0.216(17) Uiso 0.74 1 d PD A 2 H77G H 0.1625 -0.0706 0.7066 0.259 Uiso 0.74 1 calc PR A 2 C78G C 0.1467(11) -0.1451(15) 0.6713(14) 0.36(3) Uiso 0.74 1 d PD A 2 H78G H 0.1790 -0.1414 0.6596 0.437 Uiso 0.74 1 calc PR A 2 C79G C 0.1075(12) -0.1914(12) 0.6600(11) 0.30(3) Uiso 0.74 1 d PD A 2 C80G C 0.1022(16) -0.2429(15) 0.6324(14) 0.44(5) Uiso 0.74 1 d PD A 2 H80G H 0.1276 -0.2523 0.6154 0.524 Uiso 0.74 1 calc PR A 2 C81G C 0.0531(17) -0.2755(13) 0.6355(13) 0.49(5) Uiso 0.74 1 d PD A 2 H81G H 0.0383 -0.3093 0.6190 0.582 Uiso 0.74 1 calc PR A 2 O90G O 0.1796(16) -0.2698(16) 0.7683(13) 0.223(16) Uiso 0.50 1 d P B 5 O91G O 0.1458(19) -0.2330(18) 0.8016(15) 0.248(18) Uiso 0.50 1 d P B 5 O92G O 0.097(3) -0.235(3) 0.842(2) 0.19(3) Uiso 0.25 1 d P C 5 O93G O 0.026(3) -0.236(3) 0.838(3) 0.22(3) Uiso 0.25 1 d P C 5 O95G O 0.511(2) 0.276(2) 0.6982(19) 0.30(2) Uiso 0.50 1 d P . . O96G O 0.494(3) 0.328(3) 0.668(2) 0.32(3) Uiso 0.50 1 d P . . O97G O 0.527(3) 0.311(3) 0.649(2) 0.31(3) Uiso 0.50 1 d P . . C10F C 0.0937(15) 0.0405(14) 1.0160(12) 0.36(3) Uiso 1 1 d D . 3 C11F C 0.0695(11) -0.0085(14) 1.0255(8) 0.30(2) Uiso 1 1 d D D 3 C12F C 0.0151(9) -0.0155(9) 1.0102(7) 0.216(13) Uiso 1 1 d D . 3 C13F C -0.0073(14) -0.0659(11) 1.0203(10) 0.262(16) Uiso 1 1 d D D 3 C14F C -0.0630(14) -0.0701(16) 1.0065(13) 0.31(2) Uiso 1 1 d D . 3 C15F C 0.0797(16) -0.0539(19) 1.0451(16) 0.28(4) Uiso 0.50 1 d PD D 3 C16F C 0.0317(19) -0.0903(14) 1.0406(14) 0.19(2) Uiso 0.50 1 d PD D 3 C20F C 0.5446(12) 0.5878(12) 0.9800(10) 0.209(12) Uiso 1 1 d D . 4 C21F C 0.4947(12) 0.5551(11) 0.9688(10) 0.207(12) Uiso 1 1 d D E 4 C22F C 0.4868(9) 0.5094(9) 0.9884(8) 0.157(9) Uiso 1 1 d D . 4 C23F C 0.4321(10) 0.4861(11) 0.9729(9) 0.197(11) Uiso 1 1 d D E 4 C24F C 0.4246(14) 0.4399(13) 0.9927(12) 0.255(16) Uiso 1 1 d D . 4 C25F C 0.4438(17) 0.5597(18) 0.9454(19) 0.23(3) Uiso 0.50 1 d PD E 4 C26F C 0.4076(14) 0.5122(17) 0.9432(14) 0.168(18) Uiso 0.50 1 d PD E 4 N1A N 0.4703(8) 0.2922(8) 0.2681(6) 0.135(9) Uiso 0.74(2) 1 d PD F 10 O2A O 0.4598(9) 0.3134(11) 0.3002(6) 0.175(9) Uiso 0.74(2) 1 d PD F 10 O3A O 0.4614(8) 0.3091(8) 0.2361(6) 0.153(9) Uiso 0.74(2) 1 d PD F 10 O4A O 0.488(2) 0.2534(16) 0.2673(11) 0.313(18) Uiso 0.74(2) 1 d PD F 10 N1B N 0.500(3) 0.272(3) 0.287(2) 0.19(4) Uiso 0.26(2) 1 d PD F 11 O2B O 0.464(3) 0.282(3) 0.304(2) 0.175(9) Uiso 0.26(2) 1 d PD F 11 O3B O 0.533(4) 0.254(5) 0.306(4) 0.42(9) Uiso 0.26(2) 1 d PD F 11 O4B O 0.491(6) 0.256(5) 0.250(2) 0.313(18) Uiso 0.26(2) 1 d PD F 11 N20A N 0.3578(10) 0.5376(10) 0.8342(9) 0.153(11) Uiso 0.662(18) 1 d PD G 12 O21A O 0.3236(9) 0.5017(9) 0.8383(8) 0.178(11) Uiso 0.662(18) 1 d PD G 12 O22A O 0.3482(9) 0.5736(8) 0.8167(7) 0.128(8) Uiso 0.662(18) 1 d PD G 12 O23A O 0.4000(10) 0.5279(12) 0.8309(10) 0.209(13) Uiso 0.662(18) 1 d PD G 12 O24A O 0.4661(16) 0.6526(18) 0.8701(16) 0.234(17) Uiso 0.662(18) 1 d P G 12 N20B N 0.402(2) 0.570(2) 0.8460(13) 0.18(3) Uiso 0.338(18) 1 d PD G 13 O21B O 0.3930(16) 0.5497(16) 0.8762(14) 0.144(17) Uiso 0.338(18) 1 d PD G 13 O22B O 0.431(2) 0.613(2) 0.8534(18) 0.19(2) Uiso 0.338(18) 1 d PD G 13 O23B O 0.365(4) 0.568(4) 0.819(3) 0.44(9) Uiso 0.338(18) 1 d PD G 13 N30A N 0.0170(14) 0.4540(16) 0.5277(12) 0.187(19) Uiso 0.475(16) 1 d PD H 14 O31A O 0.0526(12) 0.4325(11) 0.5237(9) 0.138(11) Uiso 0.475(16) 1 d PD H 14 O32A O 0.021(2) 0.4885(19) 0.5563(15) 0.29(3) Uiso 0.475(16) 1 d PD H 14 O33A O -0.016(3) 0.451(3) 0.498(2) 0.51(6) Uiso 0.475(16) 1 d PD H 14 O34A O 0.0998(14) 0.4917(14) 0.5943(11) 0.193(14) Uiso 0.525(16) 1 d P H 21 N40A N 0.620(3) 0.5269(18) 0.4816(12) 0.49(6) Uiso 0.603(17) 1 d PD I 15 O41A O 0.615(3) 0.523(2) 0.4440(12) 0.39(3) Uiso 0.603(17) 1 d PD I 15 O42A O 0.6017(15) 0.5614(14) 0.4985(13) 0.243(17) Uiso 0.603(17) 1 d PD I 15 O43A O 0.6231(13) 0.4904(12) 0.4996(11) 0.221(14) Uiso 0.603(17) 1 d PD I 15 O44A O 0.553(3) 0.587(3) 0.362(2) 0.39(3) Uiso 0.603(17) 1 d P I 15 O45A O 0.687(2) 0.658(2) 0.3890(17) 0.32(3) Uiso 0.603(17) 1 d P I 15 O46A O 0.614(3) 0.597(3) 0.389(2) 0.36(3) Uiso 0.603(17) 1 d P I 15 O47A O 0.6395(16) 0.4930(17) 0.4186(14) 0.255(18) Uiso 0.603(17) 1 d P I 15 N40B N 0.6214(17) 0.570(2) 0.4321(12) 0.22(3) Uiso 0.397(17) 1 d PD I 16 O41B O 0.6188(14) 0.5762(14) 0.4692(12) 0.142(13) Uiso 0.397(17) 1 d PD I 16 O42B O 0.6546(18) 0.6013(19) 0.4201(15) 0.21(2) Uiso 0.397(17) 1 d PD I 16 O43B O 0.5818(18) 0.553(2) 0.4073(14) 0.26(3) Uiso 0.397(17) 1 d PD I 16 O44B O 0.664(2) 0.422(2) 0.4275(17) 0.22(2) Uiso 0.397(17) 1 d P I 16 O46B O 0.509(2) 0.510(2) 0.3524(16) 0.22(2) Uiso 0.397(17) 1 d P I 16 N55A N 0.1847(14) 0.3706(17) 0.7445(10) 0.215(19) Uiso 0.580(19) 1 d PD J 17 O56A O 0.153(2) 0.398(3) 0.7504(17) 0.43(4) Uiso 0.580(19) 1 d PD J 17 O57A O 0.1893(17) 0.3508(18) 0.7102(10) 0.28(2) Uiso 0.580(19) 1 d PD J 17 O58A O 0.2194(11) 0.3719(11) 0.7722(9) 0.172(12) Uiso 0.580(19) 1 d PD J 17 N60A N 0.7842(19) 0.1450(18) 0.9443(13) 0.16(2) Uiso 0.39(2) 1 d PD K 18 O61A O 0.808(3) 0.179(3) 0.9721(15) 0.264(15) Uiso 0.39(2) 1 d PD K 18 O62A O 0.748(2) 0.114(2) 0.9507(17) 0.23(3) Uiso 0.39(2) 1 d PD K 18 O63A O 0.7887(19) 0.149(2) 0.9083(13) 0.175(18) Uiso 0.39(2) 1 d PD K 18 O64A O 0.8966(19) 0.2458(19) 0.9252(16) 0.20(2) Uiso 0.39(2) 1 d P K 18 O65A O 0.682(2) 0.046(2) 0.8733(19) 0.23(2) Uiso 0.39(2) 1 d P . 18 N60B N 0.8288(18) 0.1914(15) 0.9462(11) 0.204(19) Uiso 0.61(2) 1 d PD K 19 O61B O 0.816(2) 0.1608(17) 0.9688(12) 0.264(15) Uiso 0.61(2) 1 d PD K 19 O62B O 0.855(3) 0.2339(17) 0.9604(18) 0.43(4) Uiso 0.61(2) 1 d PD K 19 O63B O 0.8169(19) 0.1807(18) 0.9086(11) 0.261(19) Uiso 0.61(2) 1 d PD K 19 O64B O 0.8999(14) 0.2750(14) 0.8820(11) 0.223(15) Uiso 0.61(2) 1 d P K 19 O65B O 0.7178(17) 0.0750(16) 0.9198(14) 0.245(17) Uiso 0.61(2) 1 d P K 19 O66B O 0.732(3) 0.951(3) 0.779(2) 0.37(3) Uiso 0.61(2) 1 d P K 19 N50A N 0.1985(13) 0.3465(13) 0.1136(10) 0.202(17) Uiso 0.64(2) 1 d PD L 20 O51A O 0.2331(15) 0.3307(17) 0.0976(14) 0.304(15) Uiso 0.64(2) 1 d PD L 20 O52A O 0.1646(15) 0.3568(17) 0.0904(13) 0.304(15) Uiso 0.64(2) 1 d PD L 20 O53A O 0.1813(17) 0.3212(17) 0.1396(12) 0.304(15) Uiso 0.64(2) 1 d PD L 20 O51B O 0.241(3) 0.467(3) 0.149(2) 0.20(3) Uiso 0.36(2) 1 d P L 30 O52B O 0.2327(13) 0.3322(12) 0.1298(11) 0.103(12) Uiso 0.36(2) 1 d P L 30 N75A N 0.894(2) 0.369(3) 0.9487(13) 0.63(11) Uiso 0.59(3) 1 d PD M 23 O76A O 0.9018(17) 0.3663(17) 0.9127(13) 0.284(15) Uiso 0.59(3) 1 d PD M 23 O77A O 0.8653(16) 0.3960(17) 0.9605(15) 0.284(15) Uiso 0.59(3) 1 d PD M 23 O78A O 0.9271(18) 0.367(2) 0.9776(15) 0.284(15) Uiso 0.59(3) 1 d PD M 23 O76B O 0.9209(15) 0.3843(14) 0.9975(11) 0.128(13) Uiso 0.41(3) 1 d P M 24 O77B O 0.882(2) 0.397(2) 1.0136(19) 0.22(2) Uiso 0.41(3) 1 d P M 24 N80A N 0.2893(9) 0.4311(11) 0.4008(9) 0.227(11) Uiso 1 1 d D N 25 O81A O 0.3010(11) 0.4011(12) 0.3743(9) 0.317(14) Uiso 1 1 d D N 25 O82A O 0.2433(9) 0.4270(9) 0.3967(7) 0.232(9) Uiso 1 1 d D N 25 O83A O 0.3184(12) 0.4607(14) 0.4285(10) 0.389(19) Uiso 1 1 d D N 25 N85A N 0.4963(19) 0.782(3) 0.1059(16) 0.62(12) Uiso 0.49(2) 1 d PD O 30 O86A O 0.454(2) 0.789(4) 0.091(3) 0.51(6) Uiso 0.49(2) 1 d PD O 30 O87A O 0.516(3) 0.811(3) 0.1382(16) 0.39(4) Uiso 0.49(2) 1 d PD O 30 O88A O 0.5271(15) 0.7697(15) 0.0834(12) 0.200(18) Uiso 0.49(2) 1 d PD O 30 N90A N 0.154(2) 0.228(2) 0.2631(17) 0.43(9) Uiso 0.297(16) 1 d PD P 32 O91A O 0.140(4) 0.187(3) 0.241(2) 0.35(5) Uiso 0.297(16) 1 d PD P 32 O92A O 0.176(2) 0.231(2) 0.2980(17) 0.19(2) Uiso 0.297(16) 1 d PD P 32 O93A O 0.149(4) 0.268(3) 0.250(3) 0.35(2) Uiso 0.297(16) 1 d PD P 32 N90B N 0.208(2) 0.3189(15) 0.3210(17) 0.28(2) Uiso 0.703(16) 1 d PD P 33 O91B O 0.1826(18) 0.343(2) 0.3020(18) 0.38(3) Uiso 0.703(16) 1 d PD P 33 O92B O 0.253(2) 0.338(2) 0.3349(16) 0.36(3) Uiso 0.703(16) 1 d PD P 33 O93B O 0.2151(19) 0.2248(19) 0.3469(16) 0.35(2) Uiso 0.703(16) 1 d P P 33 N95A N 0.2831(15) 0.0531(14) 0.7473(13) 0.123(14) Uiso 0.391(14) 1 d PD Q 40 O96A O 0.253(2) 0.058(3) 0.7715(19) 0.28(2) Uiso 0.391(14) 1 d PD Q 40 O97A O 0.273(2) 0.066(3) 0.7134(14) 0.28(2) Uiso 0.391(14) 1 d PD Q 40 O98A O 0.3295(16) 0.059(3) 0.7587(19) 0.28(2) Uiso 0.391(14) 1 d PD Q 40 N70A N 0.781(4) 0.848(3) 0.088(3) 0.44(4) Uiso 0.609(14) 1 d P Q 41 O71A O 0.198(3) 0.039(3) 0.834(2) 0.42(3) Uiso 0.609(14) 1 d P Q 41 O72A O 0.6826(12) 0.8683(12) 0.0930(10) 0.170(11) Uiso 0.609(14) 1 d P Q 41 O73A O 0.2858(18) 0.0775(18) 0.7859(15) 0.254(18) Uiso 0.609(14) 1 d P Q 41 O96B O 0.702(2) 0.846(2) 0.1149(18) 0.29(3) Uiso 0.609(14) 1 d P Q 42 O98B O 0.7188(11) 0.8185(12) 0.1268(9) 0.163(11) Uiso 0.609(14) 1 d P Q 42 O97B O 0.755(3) 0.912(3) 0.169(2) 0.37(3) Uiso 0.609(14) 1 d P Q 42 O100 O 0.764(2) 0.892(2) 0.7636(18) 0.46(3) Uiso 1 1 d . K . O101 O 0.3814(9) 0.9228(9) 0.0091(8) 0.242(9) Uiso 1 1 d . . . O102 O 0.0201(10) 0.5541(10) 0.2422(9) 0.252(10) Uiso 1 1 d . . . O103 O 0.1522(11) 0.3704(11) 0.2444(9) 0.256(11) Uiso 1 1 d . . . O104 O 0.3944(10) 0.0216(10) 0.4024(8) 0.261(10) Uiso 1 1 d . . . O105 O 0.0839(13) 0.0577(13) 0.7681(11) 0.345(15) Uiso 1 1 d . . . O106 O 0.3924(15) 0.8112(15) 0.9575(12) 0.389(18) Uiso 1 1 d . . . O107 O 0.7148(17) 0.3193(17) 0.5200(13) 0.43(2) Uiso 1 1 d . . . O108 O 0.9271(12) 0.6300(12) 0.1458(10) 0.333(14) Uiso 1 1 d . . . O109 O 0.4006(16) 0.1157(15) 0.4479(13) 0.398(18) Uiso 1 1 d . . . O110 O 0.1316(16) 0.0500(14) 0.8225(12) 0.364(16) Uiso 1 1 d . . . O111 O 0.8774(15) 0.8034(15) 0.8383(12) 0.386(18) Uiso 1 1 d . . . O112 O 0.2580(13) 0.1471(14) 0.3019(12) 0.355(15) Uiso 1 1 d . . . O113 O 0.7364(15) 0.5528(16) 0.9938(13) 0.397(18) Uiso 1 1 d . . . O114 O 0.4275(13) 0.1304(13) 0.1482(10) 0.347(15) Uiso 1 1 d . . . O115 O 0.383(3) 0.243(3) 0.991(2) 0.34(3) Uiso 0.50 1 d P . . O116 O 0.475(3) 0.679(3) 0.912(3) 0.30(3) Uiso 0.50 1 d P . . O200 O 0.6099(11) 0.9076(10) 0.2038(9) 0.282(11) Uiso 1 1 d . . . O201 O 0.0916(18) 0.0200(18) 0.4091(14) 0.223(16) Uiso 0.50 1 d P . . O202 O 0.8437(12) 0.3994(12) 0.8709(10) 0.321(13) Uiso 1 1 d . . . O203 O 0.5242(13) 0.2512(11) 0.4330(10) 0.140(10) Uiso 0.50 1 d P . . O204 O 0.7414(18) 0.4920(18) 0.9181(15) 0.244(18) Uiso 0.50 1 d P . . O205 O 0.155(2) 0.355(2) 0.6367(16) 0.27(2) Uiso 0.50 1 d P . . O206 O 0.8594(17) 0.1633(17) 0.6187(15) 0.233(17) Uiso 0.50 1 d P . . O207 O 0.6896(16) 0.8328(16) 0.5138(13) 0.217(15) Uiso 0.50 1 d P . . O208 O 0.8827(15) 0.3990(15) 0.4054(11) 0.170(12) Uiso 0.50 1 d P . . O209 O 0.2492(19) 0.0883(18) 0.3703(15) 0.249(19) Uiso 0.50 1 d P . . O210 O 0.1100(15) 0.0530(15) 0.7022(13) 0.209(15) Uiso 0.50 1 d P . . O211 O 0.4571(19) 0.716(2) 0.8189(17) 0.254(19) Uiso 0.50 1 d P G . O212 O 0.4747(18) 0.9943(18) 0.4704(14) 0.247(18) Uiso 0.50 1 d P . . O213 O 0.823(3) 0.393(3) 0.394(2) 0.32(3) Uiso 0.50 1 d P . . O214 O 0.887(4) 0.356(4) 0.399(3) 0.24(4) Uiso 0.25 1 d P . . O215 O 0.326(2) 0.2618(18) 0.9835(15) 0.241(18) Uiso 0.50 1 d P . . O216 O 0.2739(12) 0.0812(13) 0.6004(9) 0.148(10) Uiso 0.50 1 d P . . O217 O 0.851(2) 0.4239(19) 0.0617(18) 0.25(2) Uiso 0.50 1 d P . . O218 O 0.5158(17) 0.9206(17) 0.4932(14) 0.236(17) Uiso 0.50 1 d P . . O219 O 0.8215(17) 0.4164(16) 0.0309(15) 0.205(16) Uiso 0.50 1 d P . . O220 O 0.2196(15) 0.0793(15) 0.6808(13) 0.206(14) Uiso 0.50 1 d P . . O221 O 0.259(2) 0.125(2) 0.6069(17) 0.27(2) Uiso 0.50 1 d P . . O222 O 0.5078(18) 0.0911(18) 0.1086(15) 0.248(18) Uiso 0.50 1 d P . . O223 O 0.582(2) 0.202(2) 0.5031(18) 0.31(3) Uiso 0.50 1 d P . . O224 O 0.7708(19) 0.4240(19) 0.9210(16) 0.26(2) Uiso 0.50 1 d P . . O225 O 0.0254(19) 0.1380(19) 0.7181(16) 0.26(2) Uiso 0.50 1 d P . . O226 O 0.7355(19) 0.6883(17) 0.3959(14) 0.218(16) Uiso 0.50 1 d P . . O227 O 0.5913(19) 0.8211(18) 0.1467(14) 0.241(18) Uiso 0.50 1 d P . . O228 O 0.8626(16) 0.2374(17) 0.5907(13) 0.215(15) Uiso 0.50 1 d P . . O229 O 0.9912(19) 0.2760(19) 0.8387(16) 0.26(2) Uiso 0.50 1 d P . . O230 O 0.5592(15) 0.2439(13) 0.4409(11) 0.158(11) Uiso 0.50 1 d P . . O231 O 0.504(3) 0.708(3) 0.947(2) 0.31(3) Uiso 0.50 1 d P G . O232 O 0.144(2) 0.446(2) 0.6714(19) 0.30(2) Uiso 0.50 1 d P . . O233 O 0.421(2) 0.856(2) 0.4256(16) 0.254(19) Uiso 0.50 1 d P . . O234 O 0.821(3) 0.810(3) 0.911(2) 0.36(3) Uiso 0.50 1 d P . . O235 O 0.720(2) 0.664(2) 0.9880(18) 0.29(2) Uiso 0.50 1 d P . . O236 O 0.7744(18) 0.930(2) 0.7869(14) 0.204(16) Uiso 0.50 1 d P . . O237 O 0.798(2) 0.907(2) 0.879(2) 0.33(3) Uiso 0.50 1 d P . . O238 O 0.131(2) 0.294(2) 0.171(2) 0.29(2) Uiso 0.50 1 d P . . O239 O 0.7609(16) 0.1722(16) 0.5133(13) 0.220(16) Uiso 0.50 1 d P . . O240 O 0.852(4) 0.477(4) 0.131(3) 0.25(4) Uiso 0.25 1 d P . . O241 O 0.222(3) 0.490(3) 0.842(2) 0.34(3) Uiso 0.50 1 d P . . O242 O 0.458(3) 0.677(3) 0.852(3) 0.17(3) Uiso 0.25 1 d P . . O243 O 0.740(3) 0.598(3) 0.958(2) 0.39(4) Uiso 0.50 1 d P . . O244 O 0.945(2) 0.524(2) 0.1147(17) 0.28(2) Uiso 0.50 1 d P . . O245 O 1.007(2) 0.144(2) 0.7779(17) 0.25(2) Uiso 0.50 1 d P . . O246 O 0.981(3) 0.167(2) 0.765(2) 0.29(3) Uiso 0.50 1 d P . . O247 O 0.3889(18) 0.9094(18) 0.3958(15) 0.242(18) Uiso 0.50 1 d P . . O248 O 0.436(2) 0.250(2) 0.9845(17) 0.27(2) Uiso 0.50 1 d P . . O250 O 0.660(2) 0.981(2) 0.8396(19) 0.30(2) Uiso 0.50 1 d P . . O251 O 0.711(2) 0.925(2) 0.8346(17) 0.27(2) Uiso 0.50 1 d P . . O252 O 0.5119(18) 0.1987(18) 0.2012(15) 0.246(18) Uiso 0.50 1 d P . . O300 O 0.5487(15) 0.1086(17) 0.2174(13) 0.365(17) Uiso 1 1 d . . . O301 O 0.5401(11) 0.0559(13) 0.2250(10) 0.282(12) Uiso 1 1 d . . . O302 O 0.5368(15) -0.0513(17) 0.1906(12) 0.379(18) Uiso 1 1 d . . . O303 O 0.7004(16) 1.0083(18) 0.6318(13) 0.42(2) Uiso 1 1 d . . . O304 O 0.623(4) 0.188(4) 0.604(3) 0.43(4) Uiso 0.50 1 d P . . O305 O 0.539(2) 0.005(3) 0.186(2) 0.29(2) Uiso 0.50 1 d P . . O306 O 0.672(5) 0.921(5) 0.599(4) 0.55(6) Uiso 0.50 1 d P . . O307 O 0.884(3) 0.181(3) 0.572(2) 0.37(3) Uiso 0.50 1 d P . . O308 O 0.057(3) 0.162(3) 0.889(3) 0.35(3) Uiso 0.50 1 d P . . O309 O 0.088(3) 0.191(3) 0.929(2) 0.35(3) Uiso 0.50 1 d P . . O310 O 0.006(3) 0.214(3) 0.894(2) 0.35(3) Uiso 0.50 1 d P . . O311 O 0.537(2) 0.068(3) 0.175(2) 0.29(2) Uiso 0.50 1 d P . . O312 O 0.9784(18) 0.2317(18) 0.5360(15) 0.243(18) Uiso 0.50 1 d P . . O313 O 0.7502(16) 0.1251(15) 0.6399(11) 0.181(13) Uiso 0.50 1 d P . . O314 O 0.131(2) 0.111(2) 0.8878(18) 0.29(2) Uiso 0.50 1 d P . . O315 O 0.1672(15) 0.4623(15) 0.2160(13) 0.192(14) Uiso 0.50 1 d P . . O316 O 0.003(3) 0.578(3) 0.124(2) 0.34(3) Uiso 0.50 1 d P . . O317 O 0.021(3) 0.538(2) 0.202(2) 0.27(2) Uiso 0.50 1 d P . . O318 O 0.7036(13) 0.4298(12) 0.3894(10) 0.166(11) Uiso 0.50 1 d P . . O319 O 0.773(3) 0.359(3) 0.397(2) 0.35(3) Uiso 0.50 1 d P . . O320 O 0.5959(19) 0.2585(19) 0.4029(17) 0.252(19) Uiso 0.50 1 d P . . O321 O 0.583(2) 0.290(2) 0.367(2) 0.31(3) Uiso 0.50 1 d P . . O322 O 0.142(2) 0.019(2) 0.3802(16) 0.26(2) Uiso 0.50 1 d P . . O331 O 0.125(2) 0.5396(19) 0.1977(16) 0.249(19) Uiso 0.50 1 d P . . O330 O 0.140(3) 0.335(4) 0.217(3) 0.38(4) Uiso 0.50 1 d P L . O332 O -0.058(3) 0.543(2) 0.249(2) 0.33(3) Uiso 0.50 1 d P . . O340 O 0.686(3) 0.146(3) 0.618(2) 0.35(3) Uiso 0.50 1 d P . . O341 O 0.125(2) 0.074(2) 0.4094(16) 0.26(2) Uiso 0.50 1 d P . . O342 O 0.190(3) 0.463(2) 0.188(2) 0.31(3) Uiso 0.50 1 d P . . O343 O -0.024(3) 0.525(3) 0.196(2) 0.17(3) Uiso 0.25 1 d P . . O430 O 0.234(4) 0.438(4) 0.145(3) 0.19(4) Uiso 0.25 1 d P . . O431 O 0.921(4) 0.278(4) 0.477(3) 0.25(4) Uiso 0.25 1 d P . . O432 O 0.916(3) 0.164(3) 0.171(2) 0.35(3) Uiso 0.50 1 d P . . O433 O 0.439(2) 0.744(2) 0.856(2) 0.30(2) Uiso 0.50 1 d P . . O434 O 0.076(3) 0.545(3) 0.176(2) 0.34(3) Uiso 0.50 1 d P . . O435 O 0.195(2) 0.681(2) 0.480(2) 0.33(3) Uiso 0.50 1 d P . . O436 O 0.5556(14) 0.1224(14) 0.8733(12) 0.195(13) Uiso 0.50 1 d P . . O440 O 0.708(2) 0.098(2) 0.6358(18) 0.28(2) Uiso 0.50 1 d P . . O441 O 0.939(2) 0.096(2) 0.6192(19) 0.31(2) Uiso 0.50 1 d P . . O442 O 0.948(2) 0.364(2) 0.4585(19) 0.31(3) Uiso 0.50 1 d P . . O443 O 0.619(3) 0.085(3) 0.929(2) 0.38(3) Uiso 0.50 1 d P . . 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 Pd1X 0.0614(7) 0.0914(8) 0.0922(9) 0.0162(7) 0.0155(6) 0.0076(6) Pd2X 0.1043(9) 0.0655(7) 0.0938(9) 0.0071(6) 0.0198(7) 0.0191(6) Pd3X 0.1481(13) 0.0868(9) 0.0652(8) 0.0142(7) -0.0069(8) 0.0175(8) Pd4X 0.0905(9) 0.1026(9) 0.0666(8) 0.0202(7) 0.0044(6) 0.0245(7) Pd5X 0.0794(8) 0.0580(7) 0.0828(8) 0.0108(6) -0.0019(6) 0.0025(5) Pd6X 0.0936(9) 0.0927(9) 0.1111(11) 0.0239(8) 0.0418(8) 0.0160(7) N20H 0.058(7) 0.055(6) 0.085(8) 0.009(6) 0.001(6) 0.001(5) N21H 0.070(8) 0.074(8) 0.092(9) 0.018(7) 0.010(7) 0.004(6) N22H 0.067(7) 0.073(7) 0.086(8) 0.017(6) 0.008(6) 0.015(6) N23H 0.081(8) 0.072(8) 0.081(8) 0.021(6) 0.003(7) 0.004(6) N24H 0.072(8) 0.089(9) 0.091(9) 0.038(7) -0.010(7) 0.006(6) N25H 0.046(6) 0.070(7) 0.094(9) 0.007(6) -0.007(6) 0.004(5) N40H 0.120(12) 0.121(11) 0.072(9) 0.006(8) -0.006(8) 0.038(9) N41H 0.088(9) 0.128(11) 0.074(9) 0.031(8) 0.017(7) 0.017(8) N42H 0.128(12) 0.104(10) 0.083(10) 0.011(8) -0.014(9) 0.017(9) N43H 0.110(11) 0.102(10) 0.070(8) -0.010(7) 0.003(8) 0.016(8) N44H 0.091(9) 0.098(9) 0.102(10) 0.023(8) 0.026(8) 0.025(7) N45H 0.097(9) 0.070(7) 0.075(8) -0.002(6) -0.021(7) 0.020(7) N60H 0.078(8) 0.083(8) 0.081(9) 0.017(7) 0.024(7) 0.013(6) N61H 0.086(8) 0.078(8) 0.084(9) 0.021(7) 0.022(7) 0.013(6) N62H 0.076(8) 0.071(7) 0.080(8) 0.012(6) 0.017(6) 0.004(6) N63H 0.081(8) 0.070(7) 0.090(9) 0.007(6) 0.029(7) 0.003(6) N64H 0.082(8) 0.072(7) 0.078(8) -0.003(6) 0.027(7) -0.003(6) N65H 0.058(7) 0.076(7) 0.079(8) 0.024(6) 0.007(6) 0.009(6) N80H 0.140(12) 0.083(9) 0.060(8) 0.017(6) 0.010(8) 0.024(8) N81H 0.114(10) 0.058(7) 0.089(9) 0.016(6) 0.014(8) 0.023(7) N82H 0.137(12) 0.089(9) 0.080(9) 0.016(7) 0.036(9) 0.029(8) N83H 0.111(10) 0.095(9) 0.077(9) 0.004(7) 0.013(8) 0.031(8) N84H 0.077(8) 0.078(8) 0.080(8) -0.006(7) 0.016(7) 0.006(6) N85H 0.068(7) 0.083(8) 0.074(8) 0.010(6) 0.014(6) 0.011(6) Pd1Y 0.0671(7) 0.1104(9) 0.0701(8) 0.0188(7) 0.0119(6) -0.0021(6) Pd2Y 0.1085(11) 0.1648(14) 0.0725(9) 0.0307(9) 0.0074(8) -0.0258(10) Pd3Y 0.1008(11) 0.1260(12) 0.1131(12) -0.0077(9) 0.0227(9) 0.0104(9) Pd4Y 0.0996(10) 0.1280(11) 0.0731(9) 0.0188(8) -0.0028(7) -0.0368(8) Pd5Y 0.1010(10) 0.0821(8) 0.0854(9) 0.0193(7) 0.0012(7) -0.0069(7) Pd6Y 0.0903(10) 0.0915(10) 0.2124(19) 0.0365(11) 0.0338(11) 0.0348(8) N20L 0.112(11) 0.100(10) 0.104(11) 0.033(8) 0.001(8) 0.028(8) N21L 0.24(2) 0.150(15) 0.056(9) 0.016(9) 0.020(11) 0.026(14) N22L 0.207(19) 0.150(15) 0.076(11) 0.011(10) 0.027(11) 0.022(13) N23L 0.196(17) 0.114(11) 0.071(10) 0.029(9) 0.023(10) 0.025(11) N24L 0.114(11) 0.138(13) 0.093(11) 0.017(10) 0.003(9) 0.014(9) N25L 0.27(2) 0.098(11) 0.078(11) 0.003(9) 0.002(12) 0.041(12) N40L 0.108(11) 0.112(11) 0.101(11) 0.011(9) 0.004(9) -0.044(9) N41L 0.108(11) 0.089(10) 0.159(15) 0.049(10) 0.009(10) 0.003(8) N42L 0.091(10) 0.120(12) 0.127(12) 0.027(10) -0.005(9) -0.015(9) N43L 0.071(9) 0.121(11) 0.137(13) 0.048(10) 0.020(9) 0.011(8) N44L 0.089(10) 0.091(10) 0.171(15) 0.050(10) 0.019(10) 0.029(8) N45L 0.082(9) 0.102(10) 0.098(10) 0.014(8) 0.010(8) -0.033(7) N60L 0.109(11) 0.078(9) 0.132(12) 0.038(8) 0.012(9) 0.000(8) N61L 0.110(12) 0.117(12) 0.154(15) 0.026(11) 0.021(11) -0.008(9) N62L 0.074(9) 0.129(12) 0.156(14) 0.046(11) 0.004(9) -0.025(8) N63L 0.070(9) 0.111(11) 0.195(17) 0.069(11) -0.013(10) -0.028(8) N64L 0.072(9) 0.084(10) 0.26(2) 0.050(11) 0.026(11) 0.012(7) N65L 0.066(8) 0.110(10) 0.116(11) 0.023(9) 0.006(8) 0.001(7) N80L 0.119(11) 0.104(10) 0.051(7) 0.007(6) 0.008(7) -0.002(8) N81L 0.119(13) 0.179(16) 0.092(11) -0.006(10) 0.012(9) 0.029(11) N82L 0.080(9) 0.126(11) 0.074(9) -0.002(8) 0.007(7) 0.018(7) N83L 0.116(12) 0.208(17) 0.069(9) 0.017(10) -0.002(9) 0.056(11) N84L 0.135(14) 0.164(15) 0.135(15) 0.039(12) 0.041(12) 0.043(11) N85L 0.089(9) 0.104(9) 0.077(9) 0.013(7) 0.024(7) 0.022(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1X N85H 2.011(11) . ? Pd1X N25H 2.061(10) . ? Pd1X N10X 2.063(15) . ? Pd1X N11X 2.118(14) . ? Pd2X N84H 2.022(12) . ? Pd2X N60H 2.036(12) . ? Pd2X N20X 2.037(15) . ? Pd2X N21X 2.113(16) . ? Pd3X N80H 1.999(11) . ? Pd3X N31X 2.078(18) . ? Pd3X N40H 2.079(14) . ? Pd3X N30X 2.080(17) . ? Pd4X N65H 2.020(11) . ? Pd4X N24H 2.057(11) . ? Pd4X N41X 2.093(16) . ? Pd4X N40X 2.097(16) . ? Pd5X N20H 2.035(10) . ? Pd5X N45H 2.039(12) . ? Pd5X N51X 2.089(12) . ? Pd5X N50X 2.109(13) . ? Pd6X N64H 2.033(10) . ? Pd6X N44H 2.046(13) . ? Pd6X N60X 2.067(14) . ? Pd6X N61X 2.121(16) . ? N20H C20H 1.303(16) . ? N20H C24H 1.305(17) . ? N21H C27H 1.320(16) . ? N21H C26H 1.344(16) . ? N22H C27H 1.308(16) . ? N22H C25H 1.362(16) . ? N23H C25H 1.344(17) . ? N23H C26H 1.360(15) . ? N24H C32H 1.343(17) . ? N24H C28H 1.349(17) . ? N25H C37H 1.254(16) . ? N25H C33H 1.305(18) . ? N40H C44H 1.23(2) . ? N40H C40H 1.36(2) . ? N41H C47H 1.346(19) . ? N41H C46H 1.35(2) . ? N42H C45H 1.33(2) . ? N42H C47H 1.38(2) . ? N43H C46H 1.323(19) . ? N43H C45H 1.33(2) . ? N44H C48H 1.351(19) . ? N44H C52H 1.354(19) . ? N45H C53H 1.322(18) . ? N45H C57H 1.324(17) . ? N60H C64H 1.316(17) . ? N60H C60H 1.338(17) . ? N61H C66H 1.296(17) . ? N61H C67H 1.390(17) . ? N62H C65H 1.325(17) . ? N62H C67H 1.329(17) . ? N63H C66H 1.316(17) . ? N63H C65H 1.378(16) . ? N64H C68H 1.269(17) . ? N64H C72H 1.307(17) . ? N65H C73H 1.281(16) . ? N65H C77H 1.330(17) . ? N80H C84H 1.346(19) . ? N80H C80H 1.37(2) . ? N81H C87H 1.257(18) . ? N81H C86H 1.307(18) . ? N82H C85H 1.30(2) . ? N82H C87H 1.401(18) . ? N83H C86H 1.290(18) . ? N83H C85H 1.36(2) . ? N84H C92H 1.355(18) . ? N84H C88H 1.372(17) . ? N85H C97H 1.352(18) . ? N85H C93H 1.372(17) . ? C20H C21H 1.511(19) . ? C21H C22H 1.389(18) . ? C22H C23H 1.375(18) . ? C22H C25H 1.474(18) . ? C23H C24H 1.401(19) . ? C26H C30H 1.457(18) . ? C27H C35H 1.502(18) . ? C28H C29H 1.340(19) . ? C29H C30H 1.394(18) . ? C30H C31H 1.385(18) . ? C31H C32H 1.375(19) . ? C33H C34H 1.370(19) . ? C34H C35H 1.383(18) . ? C35H C36H 1.367(19) . ? C36H C37H 1.442(19) . ? C40H C41H 1.34(2) . ? C41H C42H 1.38(2) . ? C42H C43H 1.37(2) . ? C42H C45H 1.49(2) . ? C43H C44H 1.41(2) . ? C46H C50H 1.45(2) . ? C47H C55H 1.49(2) . ? C48H C49H 1.34(2) . ? C49H C50H 1.44(2) . ? C50H C51H 1.353(19) . ? C51H C52H 1.310(19) . ? C53H C54H 1.39(2) . ? C54H C55H 1.42(2) . ? C55H C56H 1.370(19) . ? C56H C57H 1.398(19) . ? C60H C61H 1.367(19) . ? C61H C62H 1.376(18) . ? C62H C63H 1.374(18) . ? C62H C65H 1.388(18) . ? C63H C64H 1.476(19) . ? C66H C70H 1.556(18) . ? C67H C75H 1.477(19) . ? C68H C69H 1.398(19) . ? C69H C70H 1.328(18) . ? C70H C71H 1.366(19) . ? C71H C72H 1.391(19) . ? C73H C74H 1.364(19) . ? C74H C75H 1.389(18) . ? C75H C76H 1.322(18) . ? C76H C77H 1.42(2) . ? C80H C81H 1.39(2) . ? C81H C82H 1.37(2) . ? C82H C83H 1.41(2) . ? C82H C85H 1.53(2) . ? C83H C84H 1.36(2) . ? C86H C90H 1.55(2) . ? C87H C95H 1.52(2) . ? C88H C89H 1.296(18) . ? C89H C90H 1.407(19) . ? C90H C91H 1.365(18) . ? C91H C92H 1.333(19) . ? C93H C94H 1.380(19) . ? C94H C95H 1.379(19) . ? C95H C96H 1.358(19) . ? C96H C97H 1.35(2) . ? N10X C11X 1.41(2) . ? N10X C10X 1.59(3) . ? N10X C12X 1.59(3) . ? N11X C14X 1.42(2) . ? N11X C13X 1.44(4) . ? N11X C15X 1.47(2) . ? N20X C20X 1.36(2) . ? N20X C22X 1.47(3) . ? N20X C21X 1.51(2) . ? N21X C24X 1.45(2) . ? N21X C23X 1.47(3) . ? N21X C25X 1.53(2) . ? N30X C31X 1.32(2) . ? N30X C30X 1.47(2) . ? N30X C32X 1.49(2) . ? N31X C34X 1.31(3) . ? N31X C33X 1.51(3) . ? N31X C35X 1.52(3) . ? N40X C41X 1.36(2) . ? N40X C40X 1.50(3) . ? N40X C42X 1.51(3) . ? N41X C44X 1.42(2) . ? N41X C45X 1.48(2) . ? N41X C43X 1.49(3) . ? N50X C51X 1.46(2) . ? N50X C50X 1.49(2) . ? N50X C52X 1.52(3) . ? N51X C54X 1.42(2) . ? N51X C55X 1.46(2) . ? N51X C53X 1.46(2) . ? N60X C60X 1.37(2) . ? N60X C61X 1.46(3) . ? N60X C62X 1.67(3) . ? N61X C64X 1.32(2) . ? N61X C63X 1.42(3) . ? N61X C65X 1.42(3) . ? C12X C13X 1.23(4) . ? C22X C23X 1.29(3) . ? C32X C33X 1.49(3) . ? C42X C43X 1.17(3) . ? C52X C53X 1.34(3) . ? C62X C63X 1.28(4) . ? Pd1Y N85L 2.037(12) . ? Pd1Y N10Y 2.059(13) . ? Pd1Y N65L 2.078(13) . ? Pd1Y N11Y 2.095(14) . ? Pd2Y N24L 2.017(15) . ? Pd2Y N40L 2.052(14) . ? Pd2Y N20Y 2.076(16) . ? Pd2Y N21Y 2.101(16) . ? Pd3Y N30Y 1.825(14) . ? Pd3Y N25L 2.043(16) . ? Pd3Y N84L 2.051(17) . ? Pd3Y N31Y 2.057(15) . ? Pd4Y N80L 2.021(13) . ? Pd4Y N40Y 2.063(14) . ? Pd4Y N45L 2.068(13) . ? Pd4Y N41Y 2.104(16) . ? Pd5Y N60L 2.021(13) . ? Pd5Y N51Y 2.035(15) . ? Pd5Y N50Y 2.038(14) . ? Pd5Y N20L 2.058(15) . ? Pd6Y N44L 1.959(16) . ? Pd6Y N60Y 2.006(19) . ? Pd6Y N64L 2.014(17) . ? Pd6Y N61Y 2.016(16) . ? N20L C20L 1.268(19) . ? N20L C24L 1.40(2) . ? N21L C26L 1.34(3) . ? N21L C27L 1.35(2) . ? N22L C25L 1.37(2) . ? N22L C27L 1.40(3) . ? N23L C25L 1.29(2) . ? N23L C26L 1.31(3) . ? N24L C32L 1.31(2) . ? N24L C28L 1.39(2) . ? N25L C33L 1.22(2) . ? N25L C37L 1.26(2) . ? N40L C40L 1.34(2) . ? N40L C44L 1.35(2) . ? N41L C47L 1.34(2) . ? N41L C46L 1.37(2) . ? N42L C47L 1.33(2) . ? N42L C45L 1.35(2) . ? N43L C45L 1.29(2) . ? N43L C46L 1.38(2) . ? N44L C48L 1.34(2) . ? N44L C52L 1.40(2) . ? N45L C53L 1.26(2) . ? N45L C57L 1.34(2) . ? N60L C64L 1.291(19) . ? N60L C60L 1.34(2) . ? N61L C66L 1.36(2) . ? N61L C67L 1.41(2) . ? N62L C67L 1.33(2) . ? N62L C65L 1.36(2) . ? N63L C66L 1.21(2) . ? N63L C65L 1.34(2) . ? N64L C72L 1.33(2) . ? N64L C68L 1.40(2) . ? N65L C77L 1.23(2) . ? N65L C73L 1.340(18) . ? N80L C80L 1.374(19) . ? N80L C84L 1.391(18) . ? N81L C87L 1.34(2) . ? N81L C86L 1.40(2) . ? N82L C87L 1.328(19) . ? N82L C85L 1.332(19) . ? N83L C86L 1.33(2) . ? N83L C85L 1.35(2) . ? N84L C88L 1.36(2) . ? N84L C92L 1.39(3) . ? N85L C97L 1.337(19) . ? N85L C93L 1.361(19) . ? C20L C21L 1.41(2) . ? C21L C22L 1.48(2) . ? C22L C25L 1.37(2) . ? C22L C23L 1.38(2) . ? C23L C24L 1.39(2) . ? C26L C30L 1.62(3) . ? C27L C35L 1.53(3) . ? C28L C29L 1.37(2) . ? C29L C30L 1.32(2) . ? C30L C31L 1.40(2) . ? C31L C32L 1.35(2) . ? C33L C34L 1.50(3) . ? C34L C35L 1.44(3) . ? C35L C36L 1.41(3) . ? C36L C37L 1.35(2) . ? C40L C41L 1.43(2) . ? C41L C42L 1.27(2) . ? C42L C43L 1.42(2) . ? C42L C45L 1.52(2) . ? C43L C44L 1.34(2) . ? C46L C50L 1.46(2) . ? C47L C55L 1.45(2) . ? C48L C49L 1.35(2) . ? C49L C50L 1.40(2) . ? C50L C51L 1.37(2) . ? C51L C52L 1.38(2) . ? C53L C54L 1.33(2) . ? C54L C55L 1.44(2) . ? C55L C56L 1.39(2) . ? C56L C57L 1.34(2) . ? C60L C61L 1.34(2) . ? C61L C62L 1.43(2) . ? C62L C63L 1.31(2) . ? C62L C65L 1.48(2) . ? C63L C64L 1.43(2) . ? C66L C70L 1.47(2) . ? C67L C75L 1.46(2) . ? C68L C69L 1.36(2) . ? C69L C70L 1.43(2) . ? C70L C71L 1.39(2) . ? C71L C72L 1.39(2) . ? C73L C74L 1.39(2) . ? C74L C75L 1.35(2) . ? C75L C76L 1.48(2) . ? C76L C77L 1.38(2) . ? C80L C81L 1.31(2) . ? C81L C82L 1.43(2) . ? C82L C83L 1.375(19) . ? C82L C85L 1.47(2) . ? C83L C84L 1.35(2) . ? C86L C90L 1.52(2) . ? C87L C95L 1.43(2) . ? C88L C89L 1.39(2) . ? C89L C90L 1.30(2) . ? C90L C91L 1.46(3) . ? C91L C92L 1.50(3) . ? C93L C94L 1.37(2) . ? C94L C95L 1.41(2) . ? C95L C96L 1.40(2) . ? C96L C97L 1.43(2) . ? N50Y C52Y 1.463(17) . ? N50Y C50Y 1.472(15) . ? N50Y C51Y 1.483(15) . ? N51Y C55Y 1.447(15) . ? N51Y C54Y 1.453(15) . ? N51Y C53Y 1.458(16) . ? C52Y C53Y 1.314(17) . ? N10Y C11Y 1.455(15) . ? N10Y C10Y 1.465(14) . ? N10Y C12Y 1.473(16) . ? N11Y C15Y 1.444(15) . ? N11Y C14Y 1.460(15) . ? N11Y C13Y 1.463(15) . ? C12Y C13Y 1.312(17) . ? N30Y C32Y 1.470(18) . ? N30Y C31Y 1.495(16) . ? N30Y C30Y 1.517(16) . ? N31Y C34Y 1.415(15) . ? N31Y C35Y 1.462(15) . ? N31Y C33Y 1.505(16) . ? C32Y C33Y 1.294(18) . ? N40Y C41Y 1.429(14) . ? N40Y C42Y 1.476(17) . ? N40Y C40Y 1.503(14) . ? N41Y C44Y 1.439(15) . ? N41Y C45Y 1.450(15) . ? N41Y C43Y 1.462(16) . ? C42Y C43Y 1.289(17) . ? N60Y C60Y 1.457(16) . ? N60Y C61Y 1.465(15) . ? N60Y C62Y 1.486(18) . ? N61Y C64Y 1.435(15) . ? N61Y C63Y 1.449(16) . ? N61Y C65Y 1.449(16) . ? C62Y C63Y 1.297(18) . ? N20Y C20Y 1.461(15) . ? N20Y C21Y 1.467(15) . ? N20Y C22Y 1.479(17) . ? N21Y C25Y 1.433(15) . ? N21Y C24Y 1.440(16) . ? N21Y C23Y 1.468(16) . ? C22Y C23Y 1.292(18) . ? C10G C11G 1.25(2) . ? C10G C15G 1.54(3) . ? C11G C12G 1.381(19) . ? C12G C13G 1.496(19) . ? C13G C14G 1.407(18) . ? C13G C31G 1.534(18) . ? C14G C19G 1.405(17) . ? C14G C15G 1.44(2) . ? C15G C16G 1.49(3) . ? C16G C17G 1.23(2) . ? C17G C18G 1.37(2) . ? C18G C19G 1.485(19) . ? C19G C30G 1.533(19) . ? C20G C21G 1.25(2) . ? C20G C25G 1.64(4) . ? C21G C22G 1.37(2) . ? C22G C23G 1.488(19) . ? C23G C24G 1.418(17) . ? C23G C33G 1.519(18) . ? C24G C29G 1.397(17) . ? C24G C25G 1.41(2) . ? C25G C26G 1.70(3) . ? C26G C27G 1.24(2) . ? C27G C28G 1.36(2) . ? C28G C29G 1.51(2) . ? C29G C32G 1.545(18) . ? C30G C33G 1.44(2) . ? C30G C31G 1.49(2) . ? C30G C32G 2.01(3) . ? C31G C32G 1.43(2) . ? C32G C33G 1.494(19) . ? C70G C71G 1.389(8) . ? C70G C75G 1.432(8) . ? C71G C72G 1.416(8) . ? C72G C73G 1.384(8) . ? C73G C74G 1.450(8) . ? C73G C81G 1.463(6) . ? C74G C75G 1.376(7) . ? C74G C79G 1.430(8) . ? C75G C76G 1.425(9) . ? C76G C77G 1.381(10) . ? C77G C78G 1.420(9) . ? C78G C79G 1.381(9) . ? C79G C80G 1.465(6) . ? C80G C81G 1.396(7) . ? O90G O91G 1.74(5) . ? O92G O93G 1.80(10) . ? O96G O97G 1.20(8) . ? C10F C11F 1.386(17) . ? C10F C14F 1.404(14) 2_557 ? C11F C12F 1.393(17) . ? C11F C15F 1.451(19) . ? C12F C12F 1.392(10) 2_557 ? C12F C13F 1.409(16) . ? C13F C16F 1.423(18) . ? C13F C14F 1.427(17) . ? C14F C10F 1.404(14) 2_557 ? C15F C16F 1.376(19) . ? C20F C21F 1.37(2) . ? C20F C24F 1.46(4) 2_667 ? C21F C22F 1.40(2) . ? C21F C25F 1.46(3) . ? C22F C22F 1.16(4) 2_667 ? C22F C23F 1.42(2) . ? C23F C26F 1.40(2) . ? C23F C24F 1.41(2) . ? C24F C20F 1.46(4) 2_667 ? C25F C26F 1.38(3) . ? N1A O4A 1.175(14) . ? N1A O2A 1.180(13) . ? N1A O3A 1.182(13) . ? N1B O4B 1.181(16) . ? N1B O3B 1.183(16) . ? N1B O2B 1.184(16) . ? N20A O23A 1.171(14) . ? N20A O21A 1.181(14) . ? N20A O22A 1.195(14) . ? O24A O242 0.94(8) . ? O24A O116 1.39(7) . ? N20B O21B 1.184(15) . ? N20B O22B 1.189(16) . ? N20B O23B 1.191(16) . ? O22B O242 1.67(10) . ? N30A O31A 1.166(15) . ? N30A O32A 1.169(15) . ? N30A O33A 1.178(15) . ? N40A O42A 1.180(16) . ? N40A O43A 1.181(16) . ? N40A O41A 1.184(15) . ? O41A O47A 1.34(6) . ? O44A O46A 1.65(8) . ? O45A O226 1.31(5) . ? N40B O42B 1.184(15) . ? N40B O43B 1.188(15) . ? N40B O41B 1.190(15) . ? O44B O318 1.69(5) . ? N55A O56A 1.173(15) . ? N55A O58A 1.175(15) . ? N55A O57A 1.175(15) . ? N60A O62A 1.172(15) . ? N60A O61A 1.175(15) . ? N60A O63A 1.185(15) . ? O65A O250 1.82(7) 1_545 ? N60B O61B 1.168(14) . ? N60B O62B 1.175(15) . ? N60B O63B 1.189(14) . ? O66B O236 1.31(7) . ? N50A O52A 1.171(15) . ? N50A O51A 1.185(15) . ? N50A O53A 1.197(15) . ? O53A O238 1.81(6) . ? O51B O430 0.73(11) . ? N75A O76A 1.183(16) . ? N75A O77A 1.184(16) . ? N75A O78A 1.184(16) . ? O76B O77B 1.26(5) . ? N80A O82A 1.158(14) . ? N80A O83A 1.172(14) . ? N80A O81A 1.174(14) . ? N85A O87A 1.185(16) . ? N85A O86A 1.186(16) . ? N85A O88A 1.189(16) . ? N90A O92A 1.176(15) . ? N90A O93A 1.177(15) . ? N90A O91A 1.181(15) . ? N90B O91B 1.169(16) . ? N90B O92B 1.174(15) . ? N95A O96A 1.171(15) . ? N95A O98A 1.178(15) . ? N95A O97A 1.197(15) . ? O97A O220 1.74(6) . ? O71A O110 1.78(7) . ? O96B O98B 0.99(6) . ? O100 O236 1.12(6) . ? O102 O317 1.29(6) . ? O102 O343 1.73(8) . ? O103 O330 1.14(10) . ? O113 O243 1.75(7) . ? O115 O248 1.37(7) . ? O115 O215 1.63(8) . ? O116 O231 1.33(8) . ? O201 O341 1.48(5) . ? O201 O322 1.67(6) . ? O203 O230 0.97(4) . ? O206 O307 1.77(7) . ? O208 O214 1.14(10) . ? O208 O213 1.52(7) . ? O211 O433 1.48(6) . ? O211 O242 1.56(9) . ? O213 O319 1.41(7) . ? O216 O221 1.25(5) . ? O217 O219 1.14(5) . ? O228 O307 1.71(7) . ? O230 O320 1.66(5) . ? O233 O304 1.56(8) 2_666 ? O238 O330 1.67(9) . ? O244 O316 1.80(7) 1_655 ? O245 O246 1.04(7) . ? O250 O65A 1.82(7) 1_565 ? O300 O301 1.39(4) . ? O300 O311 1.56(6) . ? O301 O311 1.66(6) . ? O301 O305 1.69(6) . ? O302 O305 1.46(6) . ? O304 O233 1.56(8) 2_666 ? O305 O311 1.71(7) . ? O308 O309 1.45(8) . ? O313 O440 1.15(6) . ? O315 O342 1.14(6) . ? O316 O244 1.80(7) 1_455 ? O317 O343 1.13(8) . ? O317 O434 1.73(7) . ? O320 O321 1.54(6) . ? O322 O341 1.74(6) . ? O331 O434 1.41(7) . ? O340 O440 1.60(8) . ? 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 N85H Pd1X N25H 87.4(4) . . ? N85H Pd1X N10X 178.7(6) . . ? N25H Pd1X N10X 92.6(5) . . ? N85H Pd1X N11X 91.5(5) . . ? N25H Pd1X N11X 178.1(5) . . ? N10X Pd1X N11X 88.4(6) . . ? N84H Pd2X N60H 86.1(4) . . ? N84H Pd2X N20X 95.8(5) . . ? N60H Pd2X N20X 177.0(6) . . ? N84H Pd2X N21X 177.8(6) . . ? N60H Pd2X N21X 91.8(6) . . ? N20X Pd2X N21X 86.3(6) . . ? N80H Pd3X N31X 178.2(7) . . ? N80H Pd3X N40H 84.8(5) . . ? N31X Pd3X N40H 93.5(7) . . ? N80H Pd3X N30X 93.7(6) . . ? N31X Pd3X N30X 88.0(7) . . ? N40H Pd3X N30X 178.6(6) . . ? N65H Pd4X N24H 86.8(5) . . ? N65H Pd4X N41X 178.0(5) . . ? N24H Pd4X N41X 94.0(6) . . ? N65H Pd4X N40X 94.2(5) . . ? N24H Pd4X N40X 178.3(6) . . ? N41X Pd4X N40X 85.1(6) . . ? N20H Pd5X N45H 87.6(5) . . ? N20H Pd5X N51X 93.4(5) . . ? N45H Pd5X N51X 179.0(5) . . ? N20H Pd5X N50X 178.0(5) . . ? N45H Pd5X N50X 92.1(5) . . ? N51X Pd5X N50X 86.9(5) . . ? N64H Pd6X N44H 83.9(5) . . ? N64H Pd6X N60X 94.6(5) . . ? N44H Pd6X N60X 177.9(6) . . ? N64H Pd6X N61X 176.6(6) . . ? N44H Pd6X N61X 92.7(6) . . ? N60X Pd6X N61X 88.9(6) . . ? C20H N20H C24H 117.2(12) . . ? C20H N20H Pd5X 120.3(10) . . ? C24H N20H Pd5X 122.2(9) . . ? C27H N21H C26H 115.7(11) . . ? C27H N22H C25H 112.6(12) . . ? C25H N23H C26H 115.2(12) . . ? C32H N24H C28H 118.9(13) . . ? C32H N24H Pd4X 119.7(10) . . ? C28H N24H Pd4X 120.6(10) . . ? C37H N25H C33H 122.2(13) . . ? C37H N25H Pd1X 119.7(10) . . ? C33H N25H Pd1X 118.0(10) . . ? C44H N40H C40H 120.8(18) . . ? C44H N40H Pd3X 121.4(15) . . ? C40H N40H Pd3X 117.8(13) . . ? C47H N41H C46H 119.3(15) . . ? C45H N42H C47H 115.5(16) . . ? C46H N43H C45H 118.5(15) . . ? C48H N44H C52H 116.8(15) . . ? C48H N44H Pd6X 120.8(12) . . ? C52H N44H Pd6X 121.3(12) . . ? C53H N45H C57H 119.5(14) . . ? C53H N45H Pd5X 119.5(10) . . ? C57H N45H Pd5X 120.9(11) . . ? C64H N60H C60H 118.8(13) . . ? C64H N60H Pd2X 122.5(9) . . ? C60H N60H Pd2X 117.9(10) . . ? C66H N61H C67H 110.9(13) . . ? C65H N62H C67H 117.2(12) . . ? C66H N63H C65H 115.9(12) . . ? C68H N64H C72H 119.3(13) . . ? C68H N64H Pd6X 124.2(10) . . ? C72H N64H Pd6X 116.4(10) . . ? C73H N65H C77H 117.0(14) . . ? C73H N65H Pd4X 122.9(10) . . ? C77H N65H Pd4X 119.3(10) . . ? C84H N80H C80H 114.9(14) . . ? C84H N80H Pd3X 120.3(11) . . ? C80H N80H Pd3X 123.9(12) . . ? C87H N81H C86H 116.0(14) . . ? C85H N82H C87H 111.4(15) . . ? C86H N83H C85H 113.4(15) . . ? C92H N84H C88H 115.0(13) . . ? C92H N84H Pd2X 123.2(10) . . ? C88H N84H Pd2X 121.0(10) . . ? C97H N85H C93H 116.1(13) . . ? C97H N85H Pd1X 122.1(10) . . ? C93H N85H Pd1X 121.9(10) . . ? N20H C20H C21H 122.8(14) . . ? C22H C21H C20H 113.8(13) . . ? C23H C22H C21H 123.7(13) . . ? C23H C22H C25H 120.1(13) . . ? C21H C22H C25H 116.1(12) . . ? C22H C23H C24H 114.0(15) . . ? N20H C24H C23H 128.5(15) . . ? N23H C25H N22H 125.5(12) . . ? N23H C25H C22H 115.1(13) . . ? N22H C25H C22H 119.4(13) . . ? N21H C26H N23H 122.5(12) . . ? N21H C26H C30H 120.4(12) . . ? N23H C26H C30H 117.1(12) . . ? N22H C27H N21H 128.2(13) . . ? N22H C27H C35H 117.3(13) . . ? N21H C27H C35H 114.5(12) . . ? C29H C28H N24H 123.4(15) . . ? C28H C29H C30H 118.7(15) . . ? C31H C30H C29H 118.4(14) . . ? C31H C30H C26H 119.8(13) . . ? C29H C30H C26H 121.8(13) . . ? C32H C31H C30H 120.0(15) . . ? N24H C32H C31H 120.7(14) . . ? N25H C33H C34H 123.4(15) . . ? C33H C34H C35H 118.5(15) . . ? C36H C35H C34H 116.0(14) . . ? C36H C35H C27H 121.3(13) . . ? C34H C35H C27H 122.7(14) . . ? C35H C36H C37H 121.5(14) . . ? N25H C37H C36H 118.2(14) . . ? C41H C40H N40H 119.2(19) . . ? C40H C41H C42H 120(2) . . ? C43H C42H C41H 121.0(19) . . ? C43H C42H C45H 118.1(18) . . ? C41H C42H C45H 120.7(18) . . ? C42H C43H C44H 113(2) . . ? N40H C44H C43H 126(2) . . ? N42H C45H N43H 124.5(17) . . ? N42H C45H C42H 115.8(17) . . ? N43H C45H C42H 119.2(17) . . ? N43H C46H N41H 120.8(16) . . ? N43H C46H C50H 123.1(17) . . ? N41H C46H C50H 116.1(16) . . ? N41H C47H N42H 121.2(16) . . ? N41H C47H C55H 119.8(16) . . ? N42H C47H C55H 119.0(16) . . ? C49H C48H N44H 125.9(18) . . ? C48H C49H C50H 114.4(18) . . ? C51H C50H C49H 119.1(16) . . ? C51H C50H C46H 125.1(16) . . ? C49H C50H C46H 115.8(16) . . ? C52H C51H C50H 122.3(17) . . ? C51H C52H N44H 121.5(17) . . ? N45H C53H C54H 125.1(16) . . ? C53H C54H C55H 114.1(16) . . ? C56H C55H C54H 121.6(15) . . ? C56H C55H C47H 120.6(15) . . ? C54H C55H C47H 117.8(15) . . ? C55H C56H C57H 118.1(16) . . ? N45H C57H C56H 121.5(15) . . ? N60H C60H C61H 122.1(15) . . ? C60H C61H C62H 122.6(14) . . ? C63H C62H C61H 116.3(14) . . ? C63H C62H C65H 118.8(14) . . ? C61H C62H C65H 124.9(13) . . ? C62H C63H C64H 118.9(14) . . ? N60H C64H C63H 121.0(14) . . ? N62H C65H N63H 120.9(13) . . ? N62H C65H C62H 122.1(13) . . ? N63H C65H C62H 116.7(13) . . ? N61H C66H N63H 129.2(13) . . ? N61H C66H C70H 115.1(13) . . ? N63H C66H C70H 115.8(13) . . ? N62H C67H N61H 125.8(14) . . ? N62H C67H C75H 117.9(13) . . ? N61H C67H C75H 116.3(14) . . ? N64H C68H C69H 121.3(15) . . ? C70H C69H C68H 121.2(16) . . ? C69H C70H C71H 116.8(14) . . ? C69H C70H C66H 123.5(14) . . ? C71H C70H C66H 119.5(13) . . ? C70H C71H C72H 118.8(15) . . ? N64H C72H C71H 122.2(16) . . ? N65H C73H C74H 125.0(15) . . ? C73H C74H C75H 118.8(15) . . ? C76H C75H C74H 117.8(14) . . ? C76H C75H C67H 121.4(13) . . ? C74H C75H C67H 120.8(13) . . ? C75H C76H C77H 119.5(15) . . ? N65H C77H C76H 121.8(15) . . ? N80H C80H C81H 126.8(18) . . ? C82H C81H C80H 113.4(17) . . ? C81H C82H C83H 122.9(17) . . ? C81H C82H C85H 117.8(16) . . ? C83H C82H C85H 119.2(17) . . ? C84H C83H C82H 117.2(19) . . ? N80H C84H C83H 124.3(18) . . ? N82H C85H N83H 126.8(17) . . ? N82H C85H C82H 115.9(17) . . ? N83H C85H C82H 117.3(17) . . ? N83H C86H N81H 126.7(15) . . ? N83H C86H C90H 115.5(15) . . ? N81H C86H C90H 117.8(15) . . ? N81H C87H N82H 125.8(15) . . ? N81H C87H C95H 120.1(15) . . ? N82H C87H C95H 114.1(14) . . ? C89H C88H N84H 122.6(15) . . ? C88H C89H C90H 119.7(16) . . ? C91H C90H C89H 119.9(15) . . ? C91H C90H C86H 120.8(14) . . ? C89H C90H C86H 119.1(14) . . ? C92H C91H C90H 115.9(15) . . ? C91H C92H N84H 126.5(16) . . ? N85H C93H C94H 121.4(15) . . ? C95H C94H C93H 119.6(15) . . ? C96H C95H C94H 119.3(15) . . ? C96H C95H C87H 117.7(14) . . ? C94H C95H C87H 122.9(14) . . ? C97H C96H C95H 118.7(17) . . ? C96H C97H N85H 124.5(16) . . ? C11X N10X C10X 110.3(17) . . ? C11X N10X C12X 111.9(17) . . ? C10X N10X C12X 110.2(16) . . ? C11X N10X Pd1X 113.2(13) . . ? C10X N10X Pd1X 111.1(13) . . ? C12X N10X Pd1X 99.7(12) . . ? C14X N11X C13X 124(2) . . ? C14X N11X C15X 110.5(18) . . ? C13X N11X C15X 98(2) . . ? C14X N11X Pd1X 110.6(13) . . ? C13X N11X Pd1X 101.1(18) . . ? C15X N11X Pd1X 111.0(12) . . ? C20X N20X C22X 108.6(17) . . ? C20X N20X C21X 101.1(17) . . ? C22X N20X C21X 117.4(18) . . ? C20X N20X Pd2X 115.6(13) . . ? C22X N20X Pd2X 102.6(14) . . ? C21X N20X Pd2X 112.2(12) . . ? C24X N21X C23X 108.1(18) . . ? C24X N21X C25X 113.1(17) . . ? C23X N21X C25X 109.8(19) . . ? C24X N21X Pd2X 111.2(13) . . ? C23X N21X Pd2X 101.6(16) . . ? C25X N21X Pd2X 112.3(13) . . ? C31X N30X C30X 106.4(18) . . ? C31X N30X C32X 109.3(19) . . ? C30X N30X C32X 106.7(18) . . ? C31X N30X Pd3X 116.3(15) . . ? C30X N30X Pd3X 111.3(14) . . ? C32X N30X Pd3X 106.5(13) . . ? C34X N31X C33X 127(2) . . ? C34X N31X C35X 96(2) . . ? C33X N31X C35X 107(2) . . ? C34X N31X Pd3X 112.0(18) . . ? C33X N31X Pd3X 101.8(15) . . ? C35X N31X Pd3X 113.7(15) . . ? C41X N40X C40X 112.0(19) . . ? C41X N40X C42X 115(2) . . ? C40X N40X C42X 106.4(18) . . ? C41X N40X Pd4X 113.7(14) . . ? C40X N40X Pd4X 103.6(14) . . ? C42X N40X Pd4X 104.8(14) . . ? C44X N41X C45X 112.8(17) . . ? C44X N41X C43X 109.6(19) . . ? C45X N41X C43X 110.1(19) . . ? C44X N41X Pd4X 113.3(13) . . ? C45X N41X Pd4X 108.1(12) . . ? C43X N41X Pd4X 102.4(16) . . ? C51X N50X C50X 107.7(15) . . ? C51X N50X C52X 106.2(16) . . ? C50X N50X C52X 114.5(17) . . ? C51X N50X Pd5X 114.5(11) . . ? C50X N50X Pd5X 110.9(12) . . ? C52X N50X Pd5X 103.0(12) . . ? C54X N51X C55X 111.4(15) . . ? C54X N51X C53X 111.1(15) . . ? C55X N51X C53X 110.8(15) . . ? C54X N51X Pd5X 109.1(12) . . ? C55X N51X Pd5X 111.3(11) . . ? C53X N51X Pd5X 102.8(11) . . ? C60X N60X C61X 110.9(17) . . ? C60X N60X C62X 112.1(19) . . ? C61X N60X C62X 104.4(19) . . ? C60X N60X Pd6X 113.1(13) . . ? C61X N60X Pd6X 111.3(14) . . ? C62X N60X Pd6X 104.5(15) . . ? C64X N61X C63X 111(2) . . ? C64X N61X C65X 111(2) . . ? C63X N61X C65X 112(2) . . ? C64X N61X Pd6X 111.6(14) . . ? C63X N61X Pd6X 100.8(16) . . ? C65X N61X Pd6X 110.1(15) . . ? C13X C12X N10X 121(3) . . ? C12X C13X N11X 122(4) . . ? C23X C22X N20X 117(2) . . ? C22X C23X N21X 117(3) . . ? N30X C32X C33X 109(2) . . ? C32X C33X N31X 115(2) . . ? C43X C42X N40X 120(3) . . ? C42X C43X N41X 127(3) . . ? C53X C52X N50X 114(2) . . ? C52X C53X N51X 121(2) . . ? C63X C62X N60X 111(3) . . ? C62X C63X N61X 135(3) . . ? N85L Pd1Y N10Y 93.5(5) . . ? N85L Pd1Y N65L 87.2(5) . . ? N10Y Pd1Y N65L 177.9(5) . . ? N85L Pd1Y N11Y 178.6(6) . . ? N10Y Pd1Y N11Y 86.3(5) . . ? N65L Pd1Y N11Y 93.0(5) . . ? N24L Pd2Y N40L 85.0(6) . . ? N24L Pd2Y N20Y 179.3(7) . . ? N40L Pd2Y N20Y 95.0(6) . . ? N24L Pd2Y N21Y 95.0(6) . . ? N40L Pd2Y N21Y 179.6(7) . . ? N20Y Pd2Y N21Y 85.0(6) . . ? N30Y Pd3Y N25L 95.2(8) . . ? N30Y Pd3Y N84L 177.1(7) . . ? N25L Pd3Y N84L 87.3(8) . . ? N30Y Pd3Y N31Y 84.6(6) . . ? N25L Pd3Y N31Y 175.9(7) . . ? N84L Pd3Y N31Y 93.0(6) . . ? N80L Pd4Y N40Y 95.5(5) . . ? N80L Pd4Y N45L 85.5(5) . . ? N40Y Pd4Y N45L 179.0(6) . . ? N80L Pd4Y N41Y 179.1(6) . . ? N40Y Pd4Y N41Y 85.0(6) . . ? N45L Pd4Y N41Y 94.1(6) . . ? N60L Pd5Y N51Y 93.5(6) . . ? N60L Pd5Y N50Y 178.5(6) . . ? N51Y Pd5Y N50Y 87.9(6) . . ? N60L Pd5Y N20L 86.5(6) . . ? N51Y Pd5Y N20L 179.2(6) . . ? N50Y Pd5Y N20L 92.0(6) . . ? N44L Pd6Y N60Y 178.7(7) . . ? N44L Pd6Y N64L 87.1(6) . . ? N60Y Pd6Y N64L 91.8(7) . . ? N44L Pd6Y N61Y 92.9(6) . . ? N60Y Pd6Y N61Y 88.1(7) . . ? N64L Pd6Y N61Y 179.8(7) . . ? C20L N20L C24L 119.6(17) . . ? C20L N20L Pd5Y 121.7(12) . . ? C24L N20L Pd5Y 118.7(12) . . ? C26L N21L C27L 107.5(19) . . ? C25L N22L C27L 111.4(18) . . ? C25L N23L C26L 110.3(19) . . ? C32L N24L C28L 116.3(18) . . ? C32L N24L Pd2Y 123.8(15) . . ? C28L N24L Pd2Y 119.8(14) . . ? C33L N25L C37L 116(2) . . ? C33L N25L Pd3Y 116.3(16) . . ? C37L N25L Pd3Y 124.7(15) . . ? C40L N40L C44L 119.3(17) . . ? C40L N40L Pd2Y 116.9(15) . . ? C44L N40L Pd2Y 122.5(12) . . ? C47L N41L C46L 113.7(17) . . ? C47L N42L C45L 113.8(19) . . ? C45L N43L C46L 114.8(17) . . ? C48L N44L C52L 114.0(17) . . ? C48L N44L Pd6Y 125.2(13) . . ? C52L N44L Pd6Y 120.4(12) . . ? C53L N45L C57L 117.6(16) . . ? C53L N45L Pd4Y 123.9(12) . . ? C57L N45L Pd4Y 118.2(13) . . ? C64L N60L C60L 118.1(17) . . ? C64L N60L Pd5Y 122.3(13) . . ? C60L N60L Pd5Y 119.5(12) . . ? C66L N61L C67L 112.1(17) . . ? C67L N62L C65L 110.8(18) . . ? C66L N63L C65L 115.4(17) . . ? C72L N64L C68L 112.1(18) . . ? C72L N64L Pd6Y 124.3(13) . . ? C68L N64L Pd6Y 123.3(13) . . ? C77L N65L C73L 123.1(16) . . ? C77L N65L Pd1Y 118.2(13) . . ? C73L N65L Pd1Y 117.4(11) . . ? C80L N80L C84L 118.8(14) . . ? C80L N80L Pd4Y 121.9(11) . . ? C84L N80L Pd4Y 118.7(12) . . ? C87L N81L C86L 114.9(16) . . ? C87L N82L C85L 116.2(14) . . ? C86L N83L C85L 112.4(16) . . ? C88L N84L C92L 120(2) . . ? C88L N84L Pd3Y 121.5(15) . . ? C92L N84L Pd3Y 116.2(16) . . ? C97L N85L C93L 119.8(15) . . ? C97L N85L Pd1Y 119.5(12) . . ? C93L N85L Pd1Y 120.6(11) . . ? N20L C20L C21L 124.5(18) . . ? C20L C21L C22L 116.3(18) . . ? C25L C22L C23L 119(2) . . ? C25L C22L C21L 122.4(19) . . ? C23L C22L C21L 118.5(19) . . ? C22L C23L C24L 119(2) . . ? C23L C24L N20L 121.9(19) . . ? N23L C25L C22L 117(2) . . ? N23L C25L N22L 129(2) . . ? C22L C25L N22L 114(2) . . ? N23L C26L N21L 135(2) . . ? N23L C26L C30L 118(2) . . ? N21L C26L C30L 107(2) . . ? N21L C27L N22L 127(2) . . ? N21L C27L C35L 115(2) . . ? N22L C27L C35L 117(2) . . ? C29L C28L N24L 119.7(18) . . ? C30L C29L C28L 119(2) . . ? C29L C30L C31L 124(2) . . ? C29L C30L C26L 117(2) . . ? C31L C30L C26L 119(2) . . ? C32L C31L C30L 112(2) . . ? N24L C32L C31L 129(2) . . ? N25L C33L C34L 131(2) . . ? C35L C34L C33L 107(2) . . ? C36L C35L C34L 121(2) . . ? C36L C35L C27L 122(2) . . ? C34L C35L C27L 116(2) . . ? C37L C36L C35L 116(2) . . ? N25L C37L C36L 127(2) . . ? N40L C40L C41L 120(2) . . ? C42L C41L C40L 119(2) . . ? C41L C42L C43L 120.9(19) . . ? C41L C42L C45L 121.1(19) . . ? C43L C42L C45L 117.6(18) . . ? C44L C43L C42L 119(2) . . ? C43L C44L N40L 121.2(19) . . ? N43L C45L N42L 127.2(19) . . ? N43L C45L C42L 118.6(18) . . ? N42L C45L C42L 114.2(18) . . ? N41L C46L N43L 123.7(18) . . ? N41L C46L C50L 118.0(18) . . ? N43L C46L C50L 118.2(18) . . ? N42L C47L N41L 127(2) . . ? N42L C47L C55L 119(2) . . ? N41L C47L C55L 114.2(19) . . ? N44L C48L C49L 125.8(19) . . ? C48L C49L C50L 120.5(19) . . ? C51L C50L C49L 115.1(18) . . ? C51L C50L C46L 122.6(18) . . ? C49L C50L C46L 122.0(18) . . ? C50L C51L C52L 122(2) . . ? C51L C52L N44L 121.3(19) . . ? N45L C53L C54L 126.4(19) . . ? C53L C54L C55L 116.7(18) . . ? C56L C55L C54L 117.4(18) . . ? C56L C55L C47L 119.2(18) . . ? C54L C55L C47L 123.3(18) . . ? C57L C56L C55L 117(2) . . ? N45L C57L C56L 124(2) . . ? N60L C60L C61L 124(2) . . ? C60L C61L C62L 118(2) . . ? C63L C62L C61L 117.8(19) . . ? C63L C62L C65L 123.4(19) . . ? C61L C62L C65L 118.2(19) . . ? C62L C63L C64L 120.5(19) . . ? N60L C64L C63L 121.6(18) . . ? N63L C65L N62L 127.9(18) . . ? N63L C65L C62L 118.2(19) . . ? N62L C65L C62L 113.8(19) . . ? N63L C66L N61L 128(2) . . ? N63L C66L C70L 120(2) . . ? N61L C66L C70L 111.7(19) . . ? N62L C67L N61L 125.5(18) . . ? N62L C67L C75L 117.0(19) . . ? N61L C67L C75L 117.3(18) . . ? C69L C68L N64L 126(2) . . ? C68L C69L C70L 117.9(19) . . ? C71L C70L C69L 118.8(18) . . ? C71L C70L C66L 118.1(18) . . ? C69L C70L C66L 123.0(18) . . ? C72L C71L C70L 116.6(19) . . ? N64L C72L C71L 128.6(19) . . ? N65L C73L C74L 119.8(16) . . ? C75L C74L C73L 118.6(17) . . ? C74L C75L C67L 121.9(18) . . ? C74L C75L C76L 120.1(17) . . ? C67L C75L C76L 117.8(17) . . ? C77L C76L C75L 113.4(18) . . ? N65L C77L C76L 125(2) . . ? C81L C80L N80L 121.3(18) . . ? C80L C81L C82L 122.3(18) . . ? C83L C82L C81L 115.1(16) . . ? C83L C82L C85L 123.4(15) . . ? C81L C82L C85L 121.4(15) . . ? C84L C83L C82L 123.1(16) . . ? C83L C84L N80L 119.4(16) . . ? N82L C85L N83L 127.2(16) . . ? N82L C85L C82L 116.5(15) . . ? N83L C85L C82L 116.3(15) . . ? N83L C86L N81L 125.7(18) . . ? N83L C86L C90L 117.8(18) . . ? N81L C86L C90L 116.4(18) . . ? N82L C87L N81L 123.6(16) . . ? N82L C87L C95L 120.6(16) . . ? N81L C87L C95L 115.6(17) . . ? N84L C88L C89L 122(2) . . ? C90L C89L C88L 119(2) . . ? C89L C90L C91L 127(2) . . ? C89L C90L C86L 121(2) . . ? C91L C90L C86L 111.7(19) . . ? C90L C91L C92L 110(2) . . ? N84L C92L C91L 120(2) . . ? N85L C93L C94L 122.6(17) . . ? C93L C94L C95L 118.3(18) . . ? C96L C95L C94L 120.0(17) . . ? C96L C95L C87L 121.5(16) . . ? C94L C95L C87L 118.4(16) . . ? C95L C96L C97L 117.7(17) . . ? N85L C97L C96L 121.3(17) . . ? C52Y N50Y C50Y 114.9(16) . . ? C52Y N50Y C51Y 112.8(15) . . ? C50Y N50Y C51Y 101.6(14) . . ? C52Y N50Y Pd5Y 101.9(11) . . ? C50Y N50Y Pd5Y 111.5(14) . . ? C51Y N50Y Pd5Y 114.7(12) . . ? C55Y N51Y C54Y 106.1(14) . . ? C55Y N51Y C53Y 113.7(15) . . ? C54Y N51Y C53Y 108.6(15) . . ? C55Y N51Y Pd5Y 113.7(13) . . ? C54Y N51Y Pd5Y 111.7(14) . . ? C53Y N51Y Pd5Y 103.1(11) . . ? C53Y C52Y N50Y 118.3(19) . . ? C52Y C53Y N51Y 116.7(18) . . ? C11Y N10Y C10Y 103.8(14) . . ? C11Y N10Y C12Y 113.9(15) . . ? C10Y N10Y C12Y 110.2(14) . . ? C11Y N10Y Pd1Y 112.5(13) . . ? C10Y N10Y Pd1Y 111.5(11) . . ? C12Y N10Y Pd1Y 105.1(11) . . ? C15Y N11Y C14Y 105.0(14) . . ? C15Y N11Y C13Y 113.7(14) . . ? C14Y N11Y C13Y 112.5(14) . . ? C15Y N11Y Pd1Y 112.8(13) . . ? C14Y N11Y Pd1Y 110.1(12) . . ? C13Y N11Y Pd1Y 102.9(10) . . ? C13Y C12Y N10Y 117.2(18) . . ? C12Y C13Y N11Y 120.7(17) . . ? C32Y N30Y C31Y 106.9(17) . . ? C32Y N30Y C30Y 102.9(16) . . ? C31Y N30Y C30Y 98.2(14) . . ? C32Y N30Y Pd3Y 113.8(12) . . ? C31Y N30Y Pd3Y 110.0(14) . . ? C30Y N30Y Pd3Y 123.1(16) . . ? C34Y N31Y C35Y 112.8(15) . . ? C34Y N31Y C33Y 103.9(15) . . ? C35Y N31Y C33Y 106.4(15) . . ? C34Y N31Y Pd3Y 112.2(14) . . ? C35Y N31Y Pd3Y 112.3(14) . . ? C33Y N31Y Pd3Y 108.7(10) . . ? C33Y C32Y N30Y 120(2) . . ? C32Y C33Y N31Y 112.7(18) . . ? C41Y N40Y C42Y 119.0(16) . . ? C41Y N40Y C40Y 106.4(13) . . ? C42Y N40Y C40Y 101.4(13) . . ? C41Y N40Y Pd4Y 111.8(12) . . ? C42Y N40Y Pd4Y 103.7(11) . . ? C40Y N40Y Pd4Y 114.5(11) . . ? C44Y N41Y C45Y 108.6(15) . . ? C44Y N41Y C43Y 109.3(16) . . ? C45Y N41Y C43Y 111.2(16) . . ? C44Y N41Y Pd4Y 111.3(14) . . ? C45Y N41Y Pd4Y 111.9(13) . . ? C43Y N41Y Pd4Y 104.4(11) . . ? C43Y C42Y N40Y 118.2(19) . . ? C42Y C43Y N41Y 118.5(19) . . ? C60Y N60Y C61Y 108.1(15) . . ? C60Y N60Y C62Y 107.4(17) . . ? C61Y N60Y C62Y 109.9(17) . . ? C60Y N60Y Pd6Y 113.2(15) . . ? C61Y N60Y Pd6Y 114.1(15) . . ? C62Y N60Y Pd6Y 104.0(13) . . ? C64Y N61Y C63Y 108.9(16) . . ? C64Y N61Y C65Y 108.6(16) . . ? C63Y N61Y C65Y 109.7(16) . . ? C64Y N61Y Pd6Y 118.5(15) . . ? C63Y N61Y Pd6Y 104.2(12) . . ? C65Y N61Y Pd6Y 106.7(15) . . ? C63Y C62Y N60Y 119(2) . . ? C62Y C63Y N61Y 119(2) . . ? C20Y N20Y C21Y 105.8(14) . . ? C20Y N20Y C22Y 106.1(15) . . ? C21Y N20Y C22Y 116.7(16) . . ? C20Y N20Y Pd2Y 107.8(13) . . ? C21Y N20Y Pd2Y 113.4(14) . . ? C22Y N20Y Pd2Y 106.5(11) . . ? C25Y N21Y C24Y 105.9(16) . . ? C25Y N21Y C23Y 114.6(17) . . ? C24Y N21Y C23Y 109.6(16) . . ? C25Y N21Y Pd2Y 108.5(14) . . ? C24Y N21Y Pd2Y 112.9(16) . . ? C23Y N21Y Pd2Y 105.5(11) . . ? C23Y C22Y N20Y 120.3(19) . . ? C22Y C23Y N21Y 122(2) . . ? C11G C10G C15G 127(3) . . ? C10G C11G C12G 122(3) . . ? C11G C12G C13G 119(2) . . ? C14G C13G C12G 118(2) . . ? C14G C13G C31G 108(2) . . ? C12G C13G C31G 134(2) . . ? C19G C14G C13G 114(2) . . ? C19G C14G C15G 122(2) . . ? C13G C14G C15G 124(2) . . ? C14G C15G C16G 112(3) . . ? C14G C15G C10G 110(3) . . ? C16G C15G C10G 138(3) . . ? C17G C16G C15G 124(3) . . ? C16G C17G C18G 129(3) . . ? C17G C18G C19G 113(2) . . ? C14G C19G C18G 121(2) . . ? C14G C19G C30G 105(2) . . ? C18G C19G C30G 135(2) . . ? C21G C20G C25G 116(3) . . ? C20G C21G C22G 126(4) . . ? C21G C22G C23G 124(3) . . ? C24G C23G C22G 114(2) . . ? C24G C23G C33G 104.5(18) . . ? C22G C23G C33G 142(2) . . ? C29G C24G C25G 122(2) . . ? C29G C24G C23G 115(2) . . ? C25G C24G C23G 123(2) . . ? C24G C25G C20G 117(3) . . ? C24G C25G C26G 117(2) . . ? C20G C25G C26G 126(3) . . ? C27G C26G C25G 110(3) . . ? C26G C27G C28G 135(4) . . ? C27G C28G C29G 115(3) . . ? C24G C29G C28G 119(2) . . ? C24G C29G C32G 106(2) . . ? C28G C29G C32G 134(2) . . ? C33G C30G C31G 93.0(15) . . ? C33G C30G C19G 127(2) . . ? C31G C30G C19G 109(2) . . ? C33G C30G C32G 47.8(10) . . ? C31G C30G C32G 45.4(10) . . ? C19G C30G C32G 129(2) . . ? C32G C31G C30G 86.8(15) . . ? C32G C31G C13G 120(2) . . ? C30G C31G C13G 103.7(19) . . ? C31G C32G C33G 93.4(15) . . ? C31G C32G C29G 121(2) . . ? C33G C32G C29G 104.7(17) . . ? C31G C32G C30G 47.9(10) . . ? C33G C32G C30G 45.7(9) . . ? C29G C32G C30G 120.2(18) . . ? C30G C33G C32G 86.4(15) . . ? C30G C33G C23G 110.6(18) . . ? C32G C33G C23G 108.5(16) . . ? C71G C70G C75G 118.3(7) . . ? C70G C71G C72G 124.6(7) . . ? C73G C72G C71G 118.7(7) . . ? C72G C73G C74G 115.7(6) . . ? C72G C73G C81G 137.4(9) . . ? C74G C73G C81G 106.7(6) . . ? C75G C74G C79G 124.5(6) . . ? C75G C74G C73G 126.4(7) . . ? C79G C74G C73G 108.1(6) . . ? C74G C75G C76G 117.8(9) . . ? C74G C75G C70G 116.0(7) . . ? C76G C75G C70G 126.1(11) . . ? C77G C76G C75G 117.6(10) . . ? C76G C77G C78G 124.2(10) . . ? C79G C78G C77G 118.4(7) . . ? C78G C79G C74G 117.1(7) . . ? C78G C79G C80G 135.4(10) . . ? C74G C79G C80G 107.4(6) . . ? C81G C80G C79G 108.5(5) . . ? C80G C81G C73G 108.5(6) . . ? C11F C10F C14F 120(3) . 2_557 ? C10F C11F C12F 106(2) . . ? C10F C11F C15F 143.6(17) . . ? C12F C11F C15F 110.7(16) . . ? C12F C12F C11F 134(3) 2_557 . ? C12F C12F C13F 123(3) 2_557 . ? C11F C12F C13F 103.3(17) . . ? C12F C13F C16F 112.8(16) . . ? C12F C13F C14F 101.5(18) . . ? C16F C13F C14F 145.6(17) . . ? C10F C14F C13F 136(3) 2_557 . ? C16F C15F C11F 107.6(15) . . ? C15F C16F C13F 105.6(15) . . ? C21F C20F C24F 106(2) . 2_667 ? C20F C21F C22F 115(2) . . ? C20F C21F C25F 135(3) . . ? C22F C21F C25F 110(2) . . ? C22F C22F C21F 136(3) 2_667 . ? C22F C22F C23F 123(3) 2_667 . ? C21F C22F C23F 101.5(19) . . ? C26F C23F C24F 143(3) . . ? C26F C23F C22F 115(2) . . ? C24F C23F C22F 101(2) . . ? C23F C24F C20F 140(3) . 2_667 ? C26F C25F C21F 108(2) . . ? C25F C26F C23F 104(2) . . ? O4A N1A O2A 120.7(14) . . ? O4A N1A O3A 119.3(14) . . ? O2A N1A O3A 119.9(13) . . ? O4B N1B O3B 116(3) . . ? O4B N1B O2B 118(3) . . ? O3B N1B O2B 116(3) . . ? O23A N20A O21A 116(2) . . ? O23A N20A O22A 115(2) . . ? O21A N20A O22A 122(2) . . ? O242 O24A O116 108(8) . . ? O21B N20B O22B 115(3) . . ? O21B N20B O23B 117(3) . . ? O22B N20B O23B 112(3) . . ? N20B O22B O242 162(6) . . ? O31A N30A O32A 120(3) . . ? O31A N30A O33A 119(3) . . ? O32A N30A O33A 119(3) . . ? O42A N40A O43A 117(3) . . ? O42A N40A O41A 114(3) . . ? O43A N40A O41A 123(3) . . ? N40A O41A O47A 125(5) . . ? O42B N40B O43B 115(3) . . ? O42B N40B O41B 117(3) . . ? O43B N40B O41B 120(3) . . ? O56A N55A O58A 119(3) . . ? O56A N55A O57A 122(3) . . ? O58A N55A O57A 117(3) . . ? O62A N60A O61A 120(3) . . ? O62A N60A O63A 118(3) . . ? O61A N60A O63A 121(3) . . ? O61B N60B O62B 120(3) . . ? O61B N60B O63B 122(3) . . ? O62B N60B O63B 118(3) . . ? O52A N50A O51A 116(3) . . ? O52A N50A O53A 113(3) . . ? O51A N50A O53A 114(3) . . ? N50A O53A O238 156(4) . . ? O76A N75A O77A 117(3) . . ? O76A N75A O78A 125(4) . . ? O77A N75A O78A 109(3) . . ? O82A N80A O83A 123(2) . . ? O82A N80A O81A 110(2) . . ? O83A N80A O81A 127(3) . . ? O87A N85A O86A 116(3) . . ? O87A N85A O88A 115(3) . . ? O86A N85A O88A 120(3) . . ? O92A N90A O93A 119.6(14) . . ? O92A N90A O91A 120.0(14) . . ? O93A N90A O91A 120.3(14) . . ? O91B N90B O92B 119(3) . . ? O96A N95A O98A 122(3) . . ? O96A N95A O97A 117(3) . . ? O98A N95A O97A 113(3) . . ? N95A O97A O220 141(4) . . ? O317 O102 O343 41(3) . . ? O248 O115 O215 149(6) . . ? O231 O116 O24A 155(7) . . ? O341 O201 O322 67(3) . . ? O214 O208 O213 101(6) . . ? O433 O211 O242 76(4) . . ? O319 O213 O208 141(6) . . ? O203 O230 O320 108(4) . . ? O100 O236 O66B 102(5) . . ? O330 O238 O53A 107(5) . . ? O24A O242 O211 168(9) . . ? O24A O242 O22B 47(5) . . ? O211 O242 O22B 136(6) . . ? O301 O300 O311 68(3) . . ? O300 O301 O311 61(3) . . ? O300 O301 O305 121(4) . . ? O311 O301 O305 62(3) . . ? O302 O305 O301 126(5) . . ? O302 O305 O311 174(6) . . ? O301 O305 O311 59(3) . . ? O228 O307 O206 79(4) . . ? O300 O311 O301 51(2) . . ? O300 O311 O305 110(5) . . ? O301 O311 O305 60(3) . . ? O343 O317 O102 91(7) . . ? O343 O317 O434 142(8) . . ? O102 O317 O434 126(6) . . ? O321 O320 O230 127(4) . . ? O201 O322 O341 51(2) . . ? O103 O330 O238 167(8) . . ? O201 O341 O322 62(3) . . ? O317 O343 O102 48(5) . . ? O331 O434 O317 118(6) . . ? O313 O440 O340 86(5) . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 1.175 _refine_diff_density_min -1.997 _refine_diff_density_rms 0.314 data_before240k_bruker _database_code_depnum_ccdc_archive 'CCDC 290223' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130.50 H155 N41 O53.50 Pd6' _chemical_formula_weight 3792.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 25.816(19) _cell_length_b 26.026(19) _cell_length_c 31.71(2) _cell_angle_alpha 97.028(11) _cell_angle_beta 96.869(11) _cell_angle_gamma 102.157(11) _cell_volume 20436(26) _cell_formula_units_Z 4 _cell_measurement_temperature 240(2) _cell_measurement_reflns_used 1440 _cell_measurement_theta_min 4.274 _cell_measurement_theta_max 44.820 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7716 _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8421 _exptl_absorpt_correction_T_max 0.9710 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 240(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method omega_scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 164421 _diffrn_reflns_av_R_equivalents 0.1789 _diffrn_reflns_av_sigmaI/netI 0.2276 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 24.45 _reflns_number_total 60682 _reflns_number_gt 22100 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The thermal temperature factors of palladium atoms, nitrogen atoms of triazine ligands, carbon atoms of acenaphtylenes were anisotropically refined, and those of other molecules isotropically. Several restraints were applied to cis-amine protection groups of the host. Several restraints were applied to disordered acenaphtylene and highly disordered nitrate ions and water molecules. The occupancy factors of the disordered guest molecules converge as follows: acenaphtylene (C10G to H21G, C30G to H41G, and C50G to H61G) 67%, 54%, and 82%. Large residual electron density peaks sit palladium atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 60682 _refine_ls_number_parameters 2399 _refine_ls_number_restraints 883 _refine_ls_R_factor_all 0.2515 _refine_ls_R_factor_gt 0.1357 _refine_ls_wR_factor_ref 0.4072 _refine_ls_wR_factor_gt 0.3535 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.027 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1X Pd 0.25060(5) 0.27847(5) 0.82159(4) 0.0631(4) Uani 1 1 d . . . Pd2X Pd 0.53255(5) -0.04996(5) 0.68622(5) 0.0721(4) Uani 1 1 d . . . Pd3X Pd 0.46238(7) 0.33747(6) 0.47444(5) 0.0912(5) Uani 1 1 d . . . Pd4X Pd 0.71403(5) 0.30265(5) 1.03707(4) 0.0615(4) Uani 1 1 d . . . Pd5X Pd 0.65526(5) 0.68078(4) 0.81907(4) 0.0579(3) Uani 1 1 d . . . Pd6X Pd 0.93048(6) 0.34043(5) 0.68309(5) 0.0788(4) Uani 1 1 d . . . N20H N 0.6175(5) 0.6206(4) 0.8482(4) 0.054(3) Uani 1 1 d . . . N21H N 0.5111(5) 0.3913(4) 0.9219(4) 0.064(4) Uani 1 1 d . . . N22H N 0.4974(5) 0.4591(4) 0.8835(4) 0.056(3) Uani 1 1 d . . . N23H N 0.5830(5) 0.4646(4) 0.9236(4) 0.061(3) Uani 1 1 d . . . N24H N 0.6635(5) 0.3417(5) 1.0081(4) 0.070(4) Uani 1 1 d . . . N25H N 0.3228(5) 0.3245(5) 0.8486(4) 0.066(4) Uani 1 1 d . . . N40H N 0.5246(7) 0.3713(6) 0.5198(5) 0.091(5) Uani 1 1 d . . . N41H N 0.7343(6) 0.4870(6) 0.6844(4) 0.083(4) Uani 1 1 d . . . N42H N 0.6435(6) 0.4796(5) 0.6512(5) 0.086(4) Uani 1 1 d . . . N43H N 0.6981(8) 0.4242(6) 0.6225(5) 0.101(5) Uani 1 1 d . . . N44H N 0.8714(5) 0.3793(5) 0.6689(5) 0.069(4) Uani 1 1 d . . . N45H N 0.6668(6) 0.6243(5) 0.7725(4) 0.066(4) Uani 1 1 d . . . N60H N 0.5854(5) 0.0141(5) 0.7212(4) 0.065(4) Uani 1 1 d . . . N61H N 0.7659(5) 0.2409(5) 0.8287(4) 0.061(3) Uani 1 1 d . . . N62H N 0.6903(5) 0.1696(5) 0.8293(4) 0.061(3) Uani 1 1 d . . . N63H N 0.7297(5) 0.1787(5) 0.7651(4) 0.059(3) Uani 1 1 d . . . N64H N 0.8802(5) 0.3010(5) 0.7199(4) 0.066(4) Uani 1 1 d . . . N65H N 0.7217(5) 0.2697(5) 0.9774(3) 0.057(3) Uani 1 1 d . . . N80H N 0.4375(7) 0.2869(6) 0.5149(4) 0.087(5) Uani 1 1 d . . . N81H N 0.3892(6) 0.1481(5) 0.6848(4) 0.074(4) Uani 1 1 d . . . N82H N 0.3779(6) 0.2190(6) 0.6450(4) 0.082(4) Uani 1 1 d . . . N83H N 0.4252(5) 0.1571(6) 0.6199(4) 0.074(4) Uani 1 1 d . . . N84H N 0.4874(5) 0.0018(5) 0.6705(4) 0.068(4) Uani 1 1 d . . . N85H N 0.2865(5) 0.2498(5) 0.7735(4) 0.063(3) Uani 1 1 d . . . C20H C 0.5657(6) 0.5994(6) 0.8371(5) 0.056(4) Uiso 1 1 d . . . H100 H 0.5452 0.6133 0.8168 0.067 Uiso 1 1 calc R . . C21H C 0.5418(7) 0.5568(6) 0.8553(5) 0.065(4) Uiso 1 1 d . . . H101 H 0.5043 0.5442 0.8496 0.078 Uiso 1 1 calc R . . C22H C 0.5717(6) 0.5328(5) 0.8815(4) 0.051(4) Uiso 1 1 d . . . C23H C 0.6252(6) 0.5556(6) 0.8938(5) 0.060(4) Uiso 1 1 d . . . H103 H 0.6464 0.5415 0.9136 0.072 Uiso 1 1 calc R . . C24H C 0.6472(7) 0.5999(6) 0.8762(5) 0.062(4) Uiso 1 1 d . . . H104 H 0.6839 0.6157 0.8841 0.074 Uiso 1 1 calc R . . C25H C 0.5504(6) 0.4836(6) 0.8982(5) 0.056(4) Uiso 1 1 d . . . C26H C 0.5607(7) 0.4187(7) 0.9340(5) 0.062(4) Uiso 1 1 d . . . C27H C 0.4802(6) 0.4137(6) 0.8967(5) 0.052(4) Uiso 1 1 d . . . C28H C 0.6829(7) 0.3909(7) 0.9952(5) 0.072(5) Uiso 1 1 d . . . H110 H 0.7195 0.4070 1.0033 0.086 Uiso 1 1 calc R . . C29H C 0.6519(6) 0.4166(6) 0.9717(5) 0.060(4) Uiso 1 1 d . . . H111 H 0.6664 0.4484 0.9620 0.073 Uiso 1 1 calc R . . C30H C 0.5960(6) 0.3924(6) 0.9627(4) 0.052(4) Uiso 1 1 d . . . C31H C 0.5757(7) 0.3461(6) 0.9748(5) 0.067(4) Uiso 1 1 d . . . H113 H 0.5389 0.3302 0.9680 0.080 Uiso 1 1 calc R . . C32H C 0.6107(7) 0.3220(6) 0.9977(5) 0.063(4) Uiso 1 1 d . . . H114 H 0.5962 0.2895 1.0066 0.075 Uiso 1 1 calc R . . C33H C 0.3554(7) 0.3072(7) 0.8759(5) 0.071(5) Uiso 1 1 d . . . H109 H 0.3427 0.2750 0.8859 0.086 Uiso 1 1 calc R . . C34H C 0.4055(7) 0.3339(6) 0.8898(5) 0.067(4) Uiso 1 1 d . . . H108 H 0.4280 0.3179 0.9067 0.081 Uiso 1 1 calc R . . C35H C 0.4267(6) 0.3852(6) 0.8803(5) 0.053(4) Uiso 1 1 d . . . C36H C 0.3915(7) 0.4030(7) 0.8541(5) 0.073(5) Uiso 1 1 d . . . H106 H 0.4026 0.4366 0.8459 0.088 Uiso 1 1 calc R . . C37H C 0.3406(7) 0.3743(7) 0.8390(5) 0.071(5) Uiso 1 1 d . . . H105 H 0.3173 0.3892 0.8216 0.085 Uiso 1 1 calc R . . C40H C 0.5192(8) 0.4085(8) 0.5513(6) 0.088(6) Uiso 1 1 d . . . H122 H 0.4865 0.4190 0.5511 0.106 Uiso 1 1 calc R . . C41H C 0.5613(8) 0.4317(8) 0.5840(6) 0.088(6) Uiso 1 1 d . . . H121 H 0.5571 0.4591 0.6047 0.105 Uiso 1 1 calc R . . C42H C 0.6081(7) 0.4161(7) 0.5871(6) 0.078(5) Uiso 1 1 d . . . C43H C 0.6124(8) 0.3752(8) 0.5541(6) 0.093(6) Uiso 1 1 d . . . H119 H 0.6441 0.3630 0.5540 0.112 Uiso 1 1 calc R . . C44H C 0.5697(9) 0.3544(9) 0.5233(7) 0.103(7) Uiso 1 1 d . . . H118 H 0.5722 0.3260 0.5029 0.124 Uiso 1 1 calc R . . C45H C 0.6502(9) 0.4409(8) 0.6200(6) 0.090(6) Uiso 1 1 d . . . C46H C 0.7374(8) 0.4462(8) 0.6547(6) 0.081(5) Uiso 1 1 d . . . C47H C 0.6857(9) 0.5012(8) 0.6804(6) 0.085(5) Uiso 1 1 d . . . C48H C 0.8308(8) 0.3598(8) 0.6381(7) 0.094(6) Uiso 1 1 d . . . H132 H 0.8314 0.3282 0.6205 0.112 Uiso 1 1 calc R . . C49H C 0.7876(7) 0.3820(7) 0.6292(6) 0.080(5) Uiso 1 1 d . . . H131 H 0.7621 0.3688 0.6044 0.095 Uiso 1 1 calc R . . C50H C 0.7830(7) 0.4245(7) 0.6584(6) 0.081(5) Uiso 1 1 d . . . C51H C 0.8254(7) 0.4451(7) 0.6907(6) 0.079(5) Uiso 1 1 d . . . H129 H 0.8248 0.4753 0.7100 0.094 Uiso 1 1 calc R . . C52H C 0.8683(7) 0.4224(7) 0.6954(6) 0.078(5) Uiso 1 1 d . . . H128 H 0.8967 0.4376 0.7178 0.094 Uiso 1 1 calc R . . C53H C 0.7090(8) 0.6015(7) 0.7780(6) 0.084(5) Uiso 1 1 d . . . H127 H 0.7343 0.6143 0.8030 0.101 Uiso 1 1 calc R . . C54H C 0.7172(8) 0.5617(7) 0.7501(6) 0.084(5) Uiso 1 1 d . . . H126 H 0.7464 0.5460 0.7559 0.100 Uiso 1 1 calc R . . C55H C 0.6818(7) 0.5452(7) 0.7131(5) 0.074(5) Uiso 1 1 d . . . C56H C 0.6385(7) 0.5686(7) 0.7070(6) 0.078(5) Uiso 1 1 d . . . H124 H 0.6130 0.5569 0.6820 0.093 Uiso 1 1 calc R . . C57H C 0.6325(7) 0.6091(7) 0.7372(6) 0.075(5) Uiso 1 1 d . . . H123 H 0.6038 0.6257 0.7324 0.090 Uiso 1 1 calc R . . C60H C 0.6213(7) 0.0416(7) 0.7020(5) 0.070(5) Uiso 1 1 d . . . H154 H 0.6235 0.0289 0.6734 0.084 Uiso 1 1 calc R . . C61H C 0.6570(6) 0.0893(6) 0.7222(5) 0.061(4) Uiso 1 1 d . . . H155 H 0.6813 0.1091 0.7070 0.073 Uiso 1 1 calc R . . C62H C 0.6553(6) 0.1060(6) 0.7639(5) 0.053(4) Uiso 1 1 d . . . C63H C 0.6184(6) 0.0779(6) 0.7845(5) 0.071(5) Uiso 1 1 d . . . H157 H 0.6153 0.0898 0.8131 0.086 Uiso 1 1 calc R . . C64H C 0.5843(6) 0.0299(6) 0.7615(5) 0.065(4) Uiso 1 1 d . . . H158 H 0.5601 0.0089 0.7759 0.078 Uiso 1 1 calc R . . C65H C 0.6937(7) 0.1543(6) 0.7879(5) 0.064(4) Uiso 1 1 d . . . C66H C 0.7649(6) 0.2227(6) 0.7881(5) 0.052(4) Uiso 1 1 d . . . C67H C 0.7258(6) 0.2128(6) 0.8478(5) 0.052(4) Uiso 1 1 d . . . C68H C 0.8786(7) 0.3212(7) 0.7598(6) 0.074(5) Uiso 1 1 d . . . H164 H 0.9024 0.3534 0.7724 0.088 Uiso 1 1 calc R . . C69H C 0.8417(6) 0.2949(6) 0.7836(5) 0.067(4) Uiso 1 1 d . . . H165 H 0.8415 0.3086 0.8124 0.080 Uiso 1 1 calc R . . C70H C 0.8065(5) 0.2499(5) 0.7648(4) 0.046(3) Uiso 1 1 d . . . C71H C 0.8091(7) 0.2301(7) 0.7236(5) 0.070(5) Uiso 1 1 d . . . H167 H 0.7850 0.1984 0.7102 0.083 Uiso 1 1 calc R . . C72H C 0.8470(7) 0.2562(7) 0.7010(6) 0.071(5) Uiso 1 1 d . . . H168 H 0.8489 0.2421 0.6726 0.086 Uiso 1 1 calc R . . C73H C 0.6857(6) 0.2260(6) 0.9561(5) 0.059(4) Uiso 1 1 d . . . H159 H 0.6586 0.2088 0.9703 0.071 Uiso 1 1 calc R . . C74H C 0.6877(6) 0.2071(6) 0.9161(5) 0.061(4) Uiso 1 1 d . . . H160 H 0.6629 0.1757 0.9030 0.073 Uiso 1 1 calc R . . C75H C 0.7243(6) 0.2313(6) 0.8929(5) 0.061(4) Uiso 1 1 d . . . C76H C 0.7596(7) 0.2761(6) 0.9155(5) 0.068(4) Uiso 1 1 d . . . H162 H 0.7866 0.2940 0.9016 0.082 Uiso 1 1 calc R . . C77H C 0.7575(6) 0.2959(6) 0.9567(5) 0.063(4) Uiso 1 1 d . . . H163 H 0.7812 0.3277 0.9703 0.075 Uiso 1 1 calc R . . C80H C 0.4561(8) 0.2426(8) 0.5188(6) 0.090(6) Uiso 1 1 d . . . H145 H 0.4774 0.2327 0.4985 0.108 Uiso 1 1 calc R . . C81H C 0.4465(8) 0.2103(8) 0.5504(6) 0.091(6) Uiso 1 1 d . . . H144 H 0.4600 0.1795 0.5512 0.109 Uiso 1 1 calc R . . C82H C 0.4152(7) 0.2264(7) 0.5814(5) 0.072(5) Uiso 1 1 d . . . C83H C 0.3961(7) 0.2736(7) 0.5773(6) 0.082(5) Uiso 1 1 d . . . H142 H 0.3750 0.2852 0.5971 0.099 Uiso 1 1 calc R . . C84H C 0.4086(8) 0.3023(8) 0.5444(6) 0.088(6) Uiso 1 1 d . . . H141 H 0.3964 0.3336 0.5428 0.106 Uiso 1 1 calc R . . C85H C 0.4050(7) 0.1990(8) 0.6170(6) 0.078(5) Uiso 1 1 d . . . C86H C 0.4167(7) 0.1325(7) 0.6551(6) 0.071(5) Uiso 1 1 d . . . C87H C 0.3705(7) 0.1898(8) 0.6788(6) 0.081(5) Uiso 1 1 d . . . C88H C 0.4552(7) 0.0147(6) 0.6978(5) 0.070(5) Uiso 1 1 d . . . H146 H 0.4498 -0.0037 0.7212 0.084 Uiso 1 1 calc R . . C89H C 0.4286(7) 0.0574(7) 0.6911(5) 0.077(5) Uiso 1 1 d . . . H147 H 0.4033 0.0649 0.7085 0.092 Uiso 1 1 calc R . . C90H C 0.4407(6) 0.0869(6) 0.6587(5) 0.062(4) Uiso 1 1 d . . . C91H C 0.4742(7) 0.0707(7) 0.6324(6) 0.085(5) Uiso 1 1 d . . . H149 H 0.4805 0.0883 0.6087 0.102 Uiso 1 1 calc R . . C92H C 0.4988(7) 0.0308(7) 0.6387(6) 0.076(5) Uiso 1 1 d . . . H150 H 0.5238 0.0231 0.6210 0.091 Uiso 1 1 calc R . . C93H C 0.2881(7) 0.2685(7) 0.7387(6) 0.076(5) Uiso 1 1 d . . . H136 H 0.2703 0.2960 0.7347 0.091 Uiso 1 1 calc R . . C94H C 0.3144(7) 0.2512(7) 0.7057(6) 0.080(5) Uiso 1 1 d . . . H137 H 0.3145 0.2663 0.6802 0.096 Uiso 1 1 calc R . . C95H C 0.3410(7) 0.2095(7) 0.7122(5) 0.073(5) Uiso 1 1 d . . . C96H C 0.3387(7) 0.1911(7) 0.7492(5) 0.072(5) Uiso 1 1 d . . . H139 H 0.3568 0.1644 0.7550 0.087 Uiso 1 1 calc R . . C97H C 0.3116(7) 0.2092(7) 0.7784(5) 0.070(5) Uiso 1 1 d . . . H140 H 0.3095 0.1934 0.8034 0.084 Uiso 1 1 calc R . . N10X N 0.2143(6) 0.3048(6) 0.8702(5) 0.080(4) Uiso 1 1 d . . . N11X N 0.1772(6) 0.2280(6) 0.7965(5) 0.078(4) Uiso 1 1 d . . . N20X N 0.4810(7) -0.1124(7) 0.6485(5) 0.098(5) Uiso 1 1 d . . . N21X N 0.5788(7) -0.1018(6) 0.7009(5) 0.093(5) Uiso 1 1 d . . . N30X N 0.3995(7) 0.3043(7) 0.4269(5) 0.104(5) Uiso 1 1 d . . . N31X N 0.4821(7) 0.3905(7) 0.4353(5) 0.097(5) Uiso 1 1 d . . . N40X N 0.7634(6) 0.2611(6) 1.0655(5) 0.090(5) Uiso 1 1 d . . . N41X N 0.7082(6) 0.3349(6) 1.0987(4) 0.075(4) Uiso 1 1 d . . . N50X N 0.6942(6) 0.7411(6) 0.7904(5) 0.085(4) Uiso 1 1 d . . . N51X N 0.6452(5) 0.7410(5) 0.8654(4) 0.068(4) Uiso 1 1 d . . . N60X N 0.9894(7) 0.3000(7) 0.6969(6) 0.106(5) Uiso 1 1 d . . . N61X N 0.9806(8) 0.3774(8) 0.6442(6) 0.120(6) Uiso 1 1 d . . . C10X C 0.2380(11) 0.2962(11) 0.9102(8) 0.148(10) Uiso 1 1 d . . . H26A H 0.2743 0.3179 0.9170 0.223 Uiso 1 1 calc R . . H26B H 0.2388 0.2590 0.9090 0.223 Uiso 1 1 calc R . . H26C H 0.2173 0.3059 0.9322 0.223 Uiso 1 1 calc R . . C11X C 0.2179(9) 0.3581(9) 0.8746(7) 0.125(8) Uiso 1 1 d . . . H26D H 0.2514 0.3766 0.8924 0.187 Uiso 1 1 calc R . . H26E H 0.1882 0.3664 0.8879 0.187 Uiso 1 1 calc R . . H26F H 0.2167 0.3694 0.8465 0.187 Uiso 1 1 calc R . . C12X C 0.1586(10) 0.2738(10) 0.8596(8) 0.125(8) Uiso 1 1 d . . . H26G H 0.1520 0.2525 0.8827 0.150 Uiso 1 1 calc R . . H26H H 0.1356 0.2993 0.8614 0.150 Uiso 1 1 calc R . . C13X C 0.1416(16) 0.2424(17) 0.8240(13) 0.238(18) Uiso 1 1 d . . . H26I H 0.1165 0.2583 0.8071 0.285 Uiso 1 1 calc R . . H26J H 0.1206 0.2093 0.8308 0.285 Uiso 1 1 calc R . . C14X C 0.1763(10) 0.1753(10) 0.7971(8) 0.134(9) Uiso 1 1 d . . . H26K H 0.2010 0.1645 0.7789 0.201 Uiso 1 1 calc R . . H26L H 0.1404 0.1542 0.7865 0.201 Uiso 1 1 calc R . . H26M H 0.1870 0.1699 0.8263 0.201 Uiso 1 1 calc R . . C15X C 0.1554(10) 0.2332(10) 0.7541(8) 0.142(9) Uiso 1 1 d . . . H26N H 0.1591 0.2706 0.7518 0.214 Uiso 1 1 calc R . . H26O H 0.1178 0.2152 0.7482 0.214 Uiso 1 1 calc R . . H26P H 0.1746 0.2173 0.7335 0.214 Uiso 1 1 calc R . . C20X C 0.4270(9) -0.1203(9) 0.6558(7) 0.112(7) Uiso 1 1 d . . . H21A H 0.4098 -0.1578 0.6488 0.169 Uiso 1 1 calc R . . H21B H 0.4082 -0.1003 0.6378 0.169 Uiso 1 1 calc R . . H21C H 0.4259 -0.1081 0.6858 0.169 Uiso 1 1 calc R . . C21X C 0.4827(11) -0.1125(11) 0.6051(9) 0.153(10) Uiso 1 1 d . . . H21D H 0.4963 -0.0766 0.5998 0.230 Uiso 1 1 calc R . . H21E H 0.4469 -0.1262 0.5892 0.230 Uiso 1 1 calc R . . H21F H 0.5060 -0.1350 0.5957 0.230 Uiso 1 1 calc R . . C22X C 0.4981(15) -0.1583(15) 0.6616(12) 0.196(14) Uiso 1 1 d . . . H21G H 0.4800 -0.1693 0.6856 0.235 Uiso 1 1 calc R . . H21H H 0.4876 -0.1878 0.6376 0.235 Uiso 1 1 calc R . . C23X C 0.5444(16) -0.1492(15) 0.6720(12) 0.206(15) Uiso 1 1 d . . . H21I H 0.5597 -0.1505 0.6452 0.247 Uiso 1 1 calc R . . H21J H 0.5512 -0.1799 0.6849 0.247 Uiso 1 1 calc R . . C24X C 0.5813(9) -0.1101(9) 0.7411(7) 0.119(7) Uiso 1 1 d . . . H21K H 0.6069 -0.1317 0.7469 0.178 Uiso 1 1 calc R . . H21L H 0.5462 -0.1284 0.7460 0.178 Uiso 1 1 calc R . . H21M H 0.5925 -0.0762 0.7600 0.178 Uiso 1 1 calc R . . C25X C 0.6360(11) -0.0851(11) 0.6958(9) 0.153(10) Uiso 1 1 d . . . H21N H 0.6385 -0.0733 0.6681 0.229 Uiso 1 1 calc R . . H21O H 0.6529 -0.1148 0.6976 0.229 Uiso 1 1 calc R . . H21P H 0.6539 -0.0561 0.7185 0.229 Uiso 1 1 calc R . . C30X C 0.3975(12) 0.2446(12) 0.4131(9) 0.173(11) Uiso 1 1 d . . . H22A H 0.3963 0.2265 0.4381 0.259 Uiso 1 1 calc R . . H22B H 0.4291 0.2411 0.4003 0.259 Uiso 1 1 calc R . . H22C H 0.3656 0.2289 0.3923 0.259 Uiso 1 1 calc R . . C31X C 0.3511(10) 0.3083(10) 0.4424(8) 0.133(8) Uiso 1 1 d . . . H22D H 0.3362 0.3348 0.4292 0.200 Uiso 1 1 calc R . . H22E H 0.3581 0.3186 0.4734 0.200 Uiso 1 1 calc R . . H22F H 0.3257 0.2741 0.4353 0.200 Uiso 1 1 calc R . . C32X C 0.4056(11) 0.3325(11) 0.3889(8) 0.141(9) Uiso 1 1 d . . . H22G H 0.4214 0.3125 0.3676 0.169 Uiso 1 1 calc R . . H22H H 0.3705 0.3358 0.3753 0.169 Uiso 1 1 calc R . . C33X C 0.4341(14) 0.3755(14) 0.4011(11) 0.188(13) Uiso 1 1 d . . . H22I H 0.4102 0.3983 0.4098 0.226 Uiso 1 1 calc R . . H22J H 0.4469 0.3877 0.3753 0.226 Uiso 1 1 calc R . . C34X C 0.5331(18) 0.3919(19) 0.4312(14) 0.28(2) Uiso 1 1 d . . . H22K H 0.5528 0.3899 0.4588 0.424 Uiso 1 1 calc R . . H22L H 0.5487 0.4249 0.4215 0.424 Uiso 1 1 calc R . . H22M H 0.5349 0.3620 0.4104 0.424 Uiso 1 1 calc R . . C35X C 0.4885(9) 0.4457(8) 0.4565(7) 0.113(7) Uiso 1 1 d . . . H22N H 0.4711 0.4653 0.4373 0.170 Uiso 1 1 calc R . . H22O H 0.5263 0.4627 0.4637 0.170 Uiso 1 1 calc R . . H22P H 0.4723 0.4455 0.4826 0.170 Uiso 1 1 calc R . . C40X C 0.7407(9) 0.2041(9) 1.0571(7) 0.123(8) Uiso 1 1 d . . . H23A H 0.7062 0.1970 1.0390 0.185 Uiso 1 1 calc R . . H23B H 0.7362 0.1909 1.0840 0.185 Uiso 1 1 calc R . . H23C H 0.7647 0.1864 1.0426 0.185 Uiso 1 1 calc R . . C41X C 0.8183(9) 0.2747(9) 1.0557(7) 0.118(7) Uiso 1 1 d . . . H23D H 0.8430 0.2695 1.0795 0.177 Uiso 1 1 calc R . . H23E H 0.8270 0.3115 1.0513 0.177 Uiso 1 1 calc R . . H23F H 0.8211 0.2519 1.0299 0.177 Uiso 1 1 calc R . . C42X C 0.7576(13) 0.2724(13) 1.1134(9) 0.168(11) Uiso 1 1 d . . . H23G H 0.7379 0.2392 1.1210 0.202 Uiso 1 1 calc R . . H23H H 0.7938 0.2800 1.1298 0.202 Uiso 1 1 calc R . . C43X C 0.7342(12) 0.3110(12) 1.1281(9) 0.158(10) Uiso 1 1 d . . . H23I H 0.7619 0.3387 1.1469 0.190 Uiso 1 1 calc R . . H23J H 0.7083 0.2960 1.1461 0.190 Uiso 1 1 calc R . . C44X C 0.6519(10) 0.3252(10) 1.1046(8) 0.141(9) Uiso 1 1 d . . . H23K H 0.6382 0.2875 1.1044 0.212 Uiso 1 1 calc R . . H23L H 0.6315 0.3369 1.0814 0.212 Uiso 1 1 calc R . . H23M H 0.6487 0.3447 1.1319 0.212 Uiso 1 1 calc R . . C45X C 0.7287(10) 0.3944(10) 1.1060(8) 0.139(9) Uiso 1 1 d . . . H23N H 0.7069 0.4100 1.0864 0.209 Uiso 1 1 calc R . . H23O H 0.7656 0.4031 1.1008 0.209 Uiso 1 1 calc R . . H23P H 0.7267 0.4085 1.1354 0.209 Uiso 1 1 calc R . . C50X C 0.7507(12) 0.7355(13) 0.7983(10) 0.186(13) Uiso 1 1 d . . . H25A H 0.7612 0.7356 0.8287 0.279 Uiso 1 1 calc R . . H25B H 0.7740 0.7650 0.7890 0.279 Uiso 1 1 calc R . . H25C H 0.7537 0.7023 0.7822 0.279 Uiso 1 1 calc R . . C51X C 0.6790(9) 0.7414(9) 0.7480(7) 0.123(8) Uiso 1 1 d . . . H25D H 0.6841 0.7778 0.7425 0.185 Uiso 1 1 calc R . . H25E H 0.6415 0.7235 0.7400 0.185 Uiso 1 1 calc R . . H25F H 0.7005 0.7230 0.7313 0.185 Uiso 1 1 calc R . . C52X C 0.6927(16) 0.7956(16) 0.8206(12) 0.227(17) Uiso 1 1 d . . . H25G H 0.7295 0.8172 0.8282 0.272 Uiso 1 1 calc R . . H25H H 0.6721 0.8156 0.8036 0.272 Uiso 1 1 calc R . . C53X C 0.6732(9) 0.7904(8) 0.8545(7) 0.105(7) Uiso 1 1 d . . . H25I H 0.6485 0.8143 0.8560 0.125 Uiso 1 1 calc R . . H25J H 0.7028 0.8052 0.8781 0.125 Uiso 1 1 calc R . . C54X C 0.6702(9) 0.7339(9) 0.9055(6) 0.109(7) Uiso 1 1 d . . . H25K H 0.6450 0.7101 0.9186 0.164 Uiso 1 1 calc R . . H25L H 0.6821 0.7680 0.9240 0.164 Uiso 1 1 calc R . . H25M H 0.7009 0.7188 0.9014 0.164 Uiso 1 1 calc R . . C55X C 0.5912(8) 0.7366(8) 0.8662(6) 0.099(6) Uiso 1 1 d . . . H25N H 0.5778 0.7078 0.8816 0.148 Uiso 1 1 calc R . . H25O H 0.5723 0.7292 0.8370 0.148 Uiso 1 1 calc R . . H25P H 0.5855 0.7696 0.8805 0.148 Uiso 1 1 calc R . . C60X C 1.0121(9) 0.3078(9) 0.7397(7) 0.126(8) Uiso 1 1 d . . . H24A H 0.9848 0.2953 0.7570 0.188 Uiso 1 1 calc R . . H24B H 1.0274 0.3454 0.7493 0.188 Uiso 1 1 calc R . . H24C H 1.0401 0.2882 0.7430 0.188 Uiso 1 1 calc R . . C61X C 0.9597(13) 0.2417(13) 0.6837(10) 0.188(13) Uiso 1 1 d . . . H24D H 0.9848 0.2206 0.6760 0.282 Uiso 1 1 calc R . . H24E H 0.9322 0.2387 0.6593 0.282 Uiso 1 1 calc R . . H24F H 0.9432 0.2290 0.7076 0.282 Uiso 1 1 calc R . . C62X C 1.0305(13) 0.3165(13) 0.6631(10) 0.176(12) Uiso 1 1 d . . . H24G H 1.0663 0.3120 0.6735 0.211 Uiso 1 1 calc R . . H24H H 1.0176 0.2945 0.6349 0.211 Uiso 1 1 calc R . . C63X C 1.0316(14) 0.3667(15) 0.6605(11) 0.197(14) Uiso 1 1 d . . . H24I H 1.0577 0.3792 0.6418 0.236 Uiso 1 1 calc R . . H24J H 1.0442 0.3875 0.6892 0.236 Uiso 1 1 calc R . . C64X C 0.9931(10) 0.4370(10) 0.6577(8) 0.134(9) Uiso 1 1 d . . . H24K H 0.9609 0.4500 0.6513 0.201 Uiso 1 1 calc R . . H24L H 1.0205 0.4538 0.6421 0.201 Uiso 1 1 calc R . . H24M H 1.0059 0.4454 0.6883 0.201 Uiso 1 1 calc R . . C65X C 0.9530(13) 0.3610(13) 0.5996(10) 0.187(13) Uiso 1 1 d . . . H24N H 0.9276 0.3827 0.5937 0.281 Uiso 1 1 calc R . . H24O H 0.9342 0.3239 0.5958 0.281 Uiso 1 1 calc R . . H24P H 0.9792 0.3655 0.5800 0.281 Uiso 1 1 calc R . . Pd1Y Pd -0.04673(5) -0.37433(5) 0.95732(4) 0.0664(4) Uani 1 1 d . . . Pd2Y Pd 0.24723(6) -0.02565(6) 0.54413(5) 0.0822(5) Uani 1 1 d . . . Pd3Y Pd 0.31945(6) -0.42798(6) 0.71416(5) 0.0799(5) Uani 1 1 d . . . Pd4Y Pd -0.16058(7) -0.41916(6) 0.54206(5) 0.0950(5) Uani 1 1 d . . . Pd5Y Pd 0.35458(5) 0.03184(4) 0.96280(4) 0.0613(4) Uani 1 1 d . . . Pd6Y Pd -0.11876(6) 0.03186(6) 0.78751(6) 0.0901(5) Uani 1 1 d . . . N20L N 0.3423(5) -0.0162(4) 0.9045(4) 0.059(3) Uani 1 1 d . . . N21L N 0.3130(6) -0.1660(6) 0.7058(4) 0.085(4) Uani 1 1 d . . . N22L N 0.3255(6) -0.1595(6) 0.7814(5) 0.089(5) Uani 1 1 d . . . N23L N 0.3141(6) -0.0855(5) 0.7478(4) 0.082(4) Uani 1 1 d . . . N24L N 0.2755(6) -0.0508(6) 0.5967(5) 0.079(4) Uani 1 1 d . . . N25L N 0.3225(6) -0.3500(6) 0.7254(4) 0.087(5) Uani 1 1 d . . . N40L N 0.1748(6) -0.0501(5) 0.5599(5) 0.087(5) Uani 1 1 d . . . N41L N -0.0582(6) -0.1588(6) 0.6365(5) 0.088(5) Uani 1 1 d . . . N42L N 0.0059(6) -0.1675(6) 0.5905(5) 0.091(5) Uani 1 1 d . . . N43L N 0.0169(6) -0.0845(6) 0.6384(5) 0.092(5) Uani 1 1 d . . . N44L N -0.0919(6) -0.0127(6) 0.7425(5) 0.092(5) Uani 1 1 d . . . N45L N -0.1242(6) -0.3399(6) 0.5602(5) 0.086(4) Uani 1 1 d . . . N60L N 0.2758(5) 0.0027(4) 0.9635(4) 0.060(3) Uani 1 1 d . . . N61L N 0.0073(6) -0.1145(6) 0.9196(5) 0.088(5) Uani 1 1 d . . . N62L N 0.0939(5) -0.1179(5) 0.9510(5) 0.073(4) Uani 1 1 d . . . N63L N 0.0787(5) -0.0421(5) 0.9207(5) 0.072(4) Uani 1 1 d . . . N64L N -0.0752(6) 0.0050(6) 0.8332(6) 0.097(5) Uani 1 1 d . . . N65L N -0.0181(4) -0.2966(5) 0.9563(4) 0.062(4) Uani 1 1 d . . . N80L N -0.1136(6) -0.4320(5) 0.5927(4) 0.076(4) Uani 1 1 d . . . N81L N 0.0700(6) -0.4230(6) 0.7742(5) 0.090(5) Uani 1 1 d . . . N82L N -0.0156(6) -0.4187(7) 0.7410(5) 0.095(5) Uani 1 1 d . . . N83L N 0.0474(7) -0.4340(6) 0.6974(5) 0.090(5) Uani 1 1 d . . . N84L N 0.2395(6) -0.4373(6) 0.7200(5) 0.091(5) Uani 1 1 d . . . N85L N -0.0249(5) -0.3866(5) 0.8991(4) 0.070(4) Uani 1 1 d . . . C20L C 0.3504(6) -0.0629(7) 0.9024(5) 0.067(4) Uiso 1 1 d . . . H414 H 0.3617 -0.0753 0.9278 0.080 Uiso 1 1 calc R . . C21L C 0.3429(7) -0.0956(7) 0.8635(5) 0.075(5) Uiso 1 1 d . . . H413 H 0.3473 -0.1307 0.8627 0.089 Uiso 1 1 calc R . . C22L C 0.3291(7) -0.0775(7) 0.8266(6) 0.074(5) Uiso 1 1 d . . . C23L C 0.3224(7) -0.0245(7) 0.8310(6) 0.086(5) Uiso 1 1 d . . . H411 H 0.3135 -0.0093 0.8065 0.103 Uiso 1 1 calc R . . C24L C 0.3288(6) 0.0029(7) 0.8693(5) 0.067(4) Uiso 1 1 d . . . H410 H 0.3236 0.0378 0.8718 0.080 Uiso 1 1 calc R . . C25L C 0.3214(7) -0.1093(7) 0.7826(6) 0.076(5) Uiso 1 1 d . . . C26L C 0.3096(7) -0.1138(7) 0.7127(6) 0.073(5) Uiso 1 1 d . . . C27L C 0.3202(7) -0.1869(7) 0.7425(7) 0.081(5) Uiso 1 1 d . . . C28L C 0.2862(7) -0.0201(7) 0.6357(6) 0.072(5) Uiso 1 1 d . . . H409 H 0.2859 0.0161 0.6373 0.087 Uiso 1 1 calc R . . C29L C 0.2975(7) -0.0397(7) 0.6728(6) 0.078(5) Uiso 1 1 d . . . H408 H 0.3018 -0.0177 0.6994 0.093 Uiso 1 1 calc R . . C30L C 0.3026(7) -0.0922(7) 0.6718(6) 0.084(5) Uiso 1 1 d . . . C31L C 0.2900(7) -0.1249(7) 0.6325(5) 0.076(5) Uiso 1 1 d . . . H406 H 0.2896 -0.1612 0.6307 0.091 Uiso 1 1 calc R . . C32L C 0.2780(7) -0.1034(8) 0.5966(6) 0.086(5) Uiso 1 1 d . . . H405 H 0.2709 -0.1258 0.5699 0.103 Uiso 1 1 calc R . . C33L C 0.3134(9) -0.3260(9) 0.6933(8) 0.107(7) Uiso 1 1 d . . . H400 H 0.3080 -0.3456 0.6656 0.129 Uiso 1 1 calc R . . C34L C 0.3110(9) -0.2720(9) 0.6971(7) 0.111(7) Uiso 1 1 d . . . H401 H 0.3010 -0.2570 0.6727 0.133 Uiso 1 1 calc R . . C35L C 0.3239(7) -0.2412(7) 0.7381(6) 0.082(5) Uiso 1 1 d . . . C36L C 0.3369(7) -0.2667(7) 0.7712(6) 0.078(5) Uiso 1 1 d . . . H403 H 0.3459 -0.2482 0.7994 0.094 Uiso 1 1 calc R . . C37L C 0.3369(7) -0.3194(7) 0.7635(6) 0.086(5) Uiso 1 1 d . . . H404 H 0.3479 -0.3353 0.7871 0.103 Uiso 1 1 calc R . . C40L C 0.1481(8) -0.1010(8) 0.5466(6) 0.092(6) Uiso 1 1 d . . . H440 H 0.1628 -0.1223 0.5274 0.111 Uiso 1 1 calc R . . C41L C 0.1001(8) -0.1239(8) 0.5597(6) 0.097(6) Uiso 1 1 d . . . H439 H 0.0817 -0.1586 0.5473 0.116 Uiso 1 1 calc R . . C42L C 0.0793(9) -0.0958(9) 0.5910(7) 0.102(6) Uiso 1 1 d . . . C43L C 0.1087(8) -0.0399(8) 0.6065(7) 0.102(6) Uiso 1 1 d . . . H437 H 0.0962 -0.0173 0.6263 0.122 Uiso 1 1 calc R . . C44L C 0.1584(8) -0.0221(9) 0.5890(7) 0.094(6) Uiso 1 1 d . . . H436 H 0.1795 0.0121 0.6000 0.113 Uiso 1 1 calc R . . C45L C 0.0308(8) -0.1173(8) 0.6079(6) 0.089(6) Uiso 1 1 d . . . C46L C -0.0295(8) -0.1065(8) 0.6509(6) 0.089(6) Uiso 1 1 d . . . C47L C -0.0387(8) -0.1833(8) 0.6068(6) 0.086(5) Uiso 1 1 d . . . C48L C -0.0455(9) 0.0066(9) 0.7291(6) 0.096(6) Uiso 1 1 d . . . H441 H -0.0271 0.0420 0.7395 0.116 Uiso 1 1 calc R . . C49L C -0.0241(9) -0.0241(8) 0.7007(6) 0.099(6) Uiso 1 1 d . . . H442 H 0.0098 -0.0099 0.6935 0.119 Uiso 1 1 calc R . . C50L C -0.0509(8) -0.0756(8) 0.6820(6) 0.094(6) Uiso 1 1 d . . . C51L C -0.0965(8) -0.0935(8) 0.6996(6) 0.092(6) Uiso 1 1 d . . . H444 H -0.1155 -0.1288 0.6900 0.110 Uiso 1 1 calc R . . C52L C -0.1165(8) -0.0640(8) 0.7298(6) 0.095(6) Uiso 1 1 d . . . H445 H -0.1469 -0.0795 0.7415 0.114 Uiso 1 1 calc R . . C53L C -0.1398(9) -0.3118(8) 0.5896(7) 0.096(6) Uiso 1 1 d . . . H446 H -0.1704 -0.3281 0.6004 0.115 Uiso 1 1 calc R . . C54L C -0.1160(8) -0.2591(8) 0.6077(6) 0.097(6) Uiso 1 1 d . . . H447 H -0.1292 -0.2388 0.6287 0.116 Uiso 1 1 calc R . . C55L C -0.0678(7) -0.2404(7) 0.5890(6) 0.082(5) Uiso 1 1 d . . . C56L C -0.0516(9) -0.2699(8) 0.5613(6) 0.101(6) Uiso 1 1 d . . . H449 H -0.0190 -0.2576 0.5513 0.121 Uiso 1 1 calc R . . C57L C -0.0829(8) -0.3214(8) 0.5455(6) 0.084(5) Uiso 1 1 d . . . H450 H -0.0723 -0.3424 0.5233 0.101 Uiso 1 1 calc R . . C60L C 0.2405(7) 0.0287(7) 0.9462(5) 0.079(5) Uiso 1 1 d . . . H468 H 0.2536 0.0621 0.9382 0.095 Uiso 1 1 calc R . . C61L C 0.1848(8) 0.0074(8) 0.9396(6) 0.092(6) Uiso 1 1 d . . . H467 H 0.1605 0.0258 0.9274 0.111 Uiso 1 1 calc R . . C62L C 0.1673(6) -0.0428(6) 0.9523(5) 0.065(4) Uiso 1 1 d . . . C63L C 0.2044(6) -0.0674(6) 0.9707(5) 0.061(4) Uiso 1 1 d . . . H465 H 0.1933 -0.1007 0.9795 0.073 Uiso 1 1 calc R . . C64L C 0.2581(7) -0.0428(7) 0.9761(5) 0.067(4) Uiso 1 1 d . . . H464 H 0.2830 -0.0596 0.9894 0.080 Uiso 1 1 calc R . . C65L C 0.1100(7) -0.0686(7) 0.9406(5) 0.072(5) Uiso 1 1 d . . . C66L C 0.0300(9) -0.0648(8) 0.9106(6) 0.086(5) Uiso 1 1 d . . . C67L C 0.0442(8) -0.1378(7) 0.9390(5) 0.070(5) Uiso 1 1 d . . . C68L C -0.0931(9) -0.0415(8) 0.8462(6) 0.093(6) Uiso 1 1 d . . . H458 H -0.1292 -0.0590 0.8375 0.112 Uiso 1 1 calc R . . C69L C -0.0614(8) -0.0644(8) 0.8715(6) 0.093(6) Uiso 1 1 d . . . H457 H -0.0763 -0.0968 0.8802 0.112 Uiso 1 1 calc R . . C70L C -0.0074(7) -0.0409(7) 0.8848(5) 0.074(5) Uiso 1 1 d . . . C71L C 0.0094(8) 0.0056(7) 0.8735(6) 0.083(5) Uiso 1 1 d . . . H455 H 0.0448 0.0246 0.8836 0.100 Uiso 1 1 calc R . . C72L C -0.0239(8) 0.0279(8) 0.8467(6) 0.090(6) Uiso 1 1 d . . . H454 H -0.0094 0.0604 0.8379 0.108 Uiso 1 1 calc R . . C73L C 0.0323(7) -0.2732(7) 0.9709(5) 0.076(5) Uiso 1 1 d . . . H463 H 0.0543 -0.2922 0.9852 0.092 Uiso 1 1 calc R . . C74L C 0.0549(8) -0.2193(7) 0.9656(5) 0.082(5) Uiso 1 1 d . . . H462 H 0.0913 -0.2035 0.9753 0.098 Uiso 1 1 calc R . . C75L C 0.0223(7) -0.1921(7) 0.9464(5) 0.074(5) Uiso 1 1 d . . . C76L C -0.0356(9) -0.2185(9) 0.9326(7) 0.109(7) Uiso 1 1 d . . . H460 H -0.0601 -0.2008 0.9198 0.131 Uiso 1 1 calc R . . C77L C -0.0507(9) -0.2697(8) 0.9396(6) 0.092(6) Uiso 1 1 d . . . H459 H -0.0871 -0.2869 0.9319 0.110 Uiso 1 1 calc R . . C80L C -0.0650(9) -0.4384(8) 0.5889(7) 0.096(6) Uiso 1 1 d . . . H423 H -0.0549 -0.4414 0.5613 0.116 Uiso 1 1 calc R . . C81L C -0.0275(9) -0.4410(8) 0.6242(7) 0.101(6) Uiso 1 1 d . . . H424 H 0.0059 -0.4480 0.6201 0.121 Uiso 1 1 calc R . . C82L C -0.0411(8) -0.4329(8) 0.6654(6) 0.089(6) Uiso 1 1 d . . . C83L C -0.0947(7) -0.4297(7) 0.6670(6) 0.078(5) Uiso 1 1 d . . . H426 H -0.1076 -0.4284 0.6936 0.093 Uiso 1 1 calc R . . C84L C -0.1271(7) -0.4285(7) 0.6319(6) 0.077(5) Uiso 1 1 d . . . H427 H -0.1621 -0.4249 0.6348 0.093 Uiso 1 1 calc R . . C85L C -0.0004(9) -0.4259(8) 0.7057(7) 0.093(6) Uiso 1 1 d . . . C86L C 0.0800(8) -0.4305(7) 0.7340(7) 0.084(5) Uiso 1 1 d . . . C87L C 0.0218(9) -0.4158(8) 0.7762(7) 0.090(6) Uiso 1 1 d . . . C88L C 0.2237(8) -0.4398(7) 0.7580(6) 0.083(5) Uiso 1 1 d . . . H422 H 0.2484 -0.4427 0.7813 0.100 Uiso 1 1 calc R . . C89L C 0.1729(8) -0.4383(7) 0.7645(6) 0.086(5) Uiso 1 1 d . . . H421 H 0.1622 -0.4411 0.7916 0.103 Uiso 1 1 calc R . . C90L C 0.1381(8) -0.4325(8) 0.7307(7) 0.093(6) Uiso 1 1 d . . . C91L C 0.1525(9) -0.4318(8) 0.6876(7) 0.103(6) Uiso 1 1 d . . . H419 H 0.1287 -0.4285 0.6636 0.124 Uiso 1 1 calc R . . C92L C 0.2023(11) -0.4361(9) 0.6857(8) 0.124(8) Uiso 1 1 d . . . H418 H 0.2132 -0.4387 0.6584 0.148 Uiso 1 1 calc R . . C93L C -0.0577(7) -0.3882(6) 0.8628(6) 0.071(5) Uiso 1 1 d . . . H428 H -0.0923 -0.3835 0.8654 0.085 Uiso 1 1 calc R . . C94L C -0.0456(8) -0.3957(7) 0.8239(6) 0.089(6) Uiso 1 1 d . . . H429 H -0.0699 -0.3938 0.7999 0.106 Uiso 1 1 calc R . . C95L C 0.0061(7) -0.4069(7) 0.8188(6) 0.075(5) Uiso 1 1 d . . . C96L C 0.0384(8) -0.4070(8) 0.8533(6) 0.096(6) Uiso 1 1 d . . . H431 H 0.0720 -0.4147 0.8509 0.116 Uiso 1 1 calc R . . C97L C 0.0234(8) -0.3955(7) 0.8962(6) 0.087(6) Uiso 1 1 d . . . H432 H 0.0476 -0.3945 0.9211 0.105 Uiso 1 1 calc R . . N50Y N 0.4356(5) 0.0603(5) 0.9626(4) 0.086(4) Uiso 1 1 d D . . N51Y N 0.3660(6) 0.0809(6) 1.0216(5) 0.094(5) Uiso 1 1 d D . . C50Y C 0.4452(9) 0.0976(8) 0.9306(6) 0.122(8) Uiso 1 1 d D . . H51A H 0.4371 0.1311 0.9413 0.184 Uiso 1 1 calc R . . H51B H 0.4223 0.0823 0.9035 0.184 Uiso 1 1 calc R . . H51C H 0.4824 0.1037 0.9263 0.184 Uiso 1 1 calc R . . C51Y C 0.4651(9) 0.0190(8) 0.9518(7) 0.121(8) Uiso 1 1 d D . . H51D H 0.4599 -0.0068 0.9714 0.181 Uiso 1 1 calc R . . H51E H 0.5029 0.0352 0.9542 0.181 Uiso 1 1 calc R . . H51F H 0.4517 0.0012 0.9226 0.181 Uiso 1 1 calc R . . C52Y C 0.4576(8) 0.0855(9) 1.0053(6) 0.124(8) Uiso 1 1 d D . . H51G H 0.4688 0.0590 1.0215 0.149 Uiso 1 1 calc R . . H51H H 0.4897 0.1128 1.0042 0.149 Uiso 1 1 calc R . . C53Y C 0.4233(7) 0.1087(9) 1.0271(7) 0.156(10) Uiso 1 1 d D . . H51I H 0.4250 0.1440 1.0187 0.187 Uiso 1 1 calc R . . H51J H 0.4373 0.1142 1.0578 0.187 Uiso 1 1 calc R . . C54Y C 0.3276(8) 0.1150(9) 1.0204(8) 0.141(9) Uiso 1 1 d D . . H51K H 0.2918 0.0934 1.0101 0.212 Uiso 1 1 calc R . . H51L H 0.3368 0.1407 1.0012 0.212 Uiso 1 1 calc R . . H51M H 0.3287 0.1336 1.0490 0.212 Uiso 1 1 calc R . . C55Y C 0.3589(10) 0.0490(9) 1.0555(7) 0.152(10) Uiso 1 1 d D . . H51N H 0.3390 0.0133 1.0433 0.227 Uiso 1 1 calc R . . H51O H 0.3392 0.0647 1.0758 0.227 Uiso 1 1 calc R . . H51P H 0.3937 0.0476 1.0701 0.227 Uiso 1 1 calc R . . N10Y N -0.0770(6) -0.4534(6) 0.9586(5) 0.098(5) Uiso 1 1 d D . . N11Y N -0.0701(6) -0.3638(6) 1.0162(5) 0.099(5) Uiso 1 1 d D . . C10Y C -0.0394(9) -0.4872(9) 0.9466(7) 0.140(9) Uiso 1 1 d D . . H52A H -0.0399 -0.4916 0.9157 0.210 Uiso 1 1 calc R . . H52B H -0.0504 -0.5217 0.9554 0.210 Uiso 1 1 calc R . . H52C H -0.0034 -0.4702 0.9609 0.210 Uiso 1 1 calc R . . C11Y C -0.1269(8) -0.4738(10) 0.9293(7) 0.142(9) Uiso 1 1 d D . . H52D H -0.1355 -0.5123 0.9254 0.214 Uiso 1 1 calc R . . H52E H -0.1232 -0.4618 0.9018 0.214 Uiso 1 1 calc R . . H52F H -0.1555 -0.4608 0.9412 0.214 Uiso 1 1 calc R . . C12Y C -0.0895(11) -0.4594(9) 1.0007(7) 0.174(12) Uiso 1 1 d D . . H52G H -0.1199 -0.4900 0.9983 0.208 Uiso 1 1 calc R . . H52H H -0.0588 -0.4674 1.0178 0.208 Uiso 1 1 calc R . . C13Y C -0.1019(8) -0.4161(7) 1.0220(6) 0.120(8) Uiso 1 1 d D . . H52I H -0.0976 -0.4186 1.0527 0.144 Uiso 1 1 calc R . . H52J H -0.1398 -0.4174 1.0127 0.144 Uiso 1 1 calc R . . C14Y C -0.0264(9) -0.3403(10) 1.0509(8) 0.162(11) Uiso 1 1 d D . . H52K H -0.0408 -0.3339 1.0775 0.243 Uiso 1 1 calc R . . H52L H -0.0066 -0.3069 1.0445 0.243 Uiso 1 1 calc R . . H52M H -0.0026 -0.3644 1.0540 0.243 Uiso 1 1 calc R . . C15Y C -0.1043(10) -0.3256(9) 1.0181(9) 0.170(11) Uiso 1 1 d D . . H52N H -0.1295 -0.3323 0.9917 0.256 Uiso 1 1 calc R . . H52O H -0.0823 -0.2898 1.0217 0.256 Uiso 1 1 calc R . . H52P H -0.1239 -0.3295 1.0423 0.256 Uiso 1 1 calc R . . N30Y N 0.3976(6) -0.4171(5) 0.7060(5) 0.091(5) Uiso 1 1 d D . . N31Y N 0.3153(5) -0.5070(5) 0.6976(5) 0.087(4) Uiso 1 1 d D . . C30Y C 0.4322(9) -0.4014(9) 0.7478(6) 0.127(8) Uiso 1 1 d D . . H53A H 0.4692 -0.3999 0.7438 0.190 Uiso 1 1 calc R . . H53B H 0.4214 -0.4272 0.7665 0.190 Uiso 1 1 calc R . . H53C H 0.4290 -0.3666 0.7606 0.190 Uiso 1 1 calc R . . C31Y C 0.4152(11) -0.3748(9) 0.6809(7) 0.159(10) Uiso 1 1 d D . . H53D H 0.4493 -0.3776 0.6721 0.239 Uiso 1 1 calc R . . H53E H 0.4190 -0.3405 0.6983 0.239 Uiso 1 1 calc R . . H53F H 0.3888 -0.3783 0.6556 0.239 Uiso 1 1 calc R . . C32Y C 0.4015(10) -0.4659(8) 0.6828(8) 0.181(12) Uiso 1 1 d D . . H53G H 0.3891 -0.4665 0.6522 0.218 Uiso 1 1 calc R . . H53H H 0.4393 -0.4677 0.6857 0.218 Uiso 1 1 calc R . . C33Y C 0.3723(7) -0.5102(8) 0.6961(7) 0.124(8) Uiso 1 1 d D . . H53I H 0.3889 -0.5137 0.7247 0.149 Uiso 1 1 calc R . . H53J H 0.3730 -0.5420 0.6763 0.149 Uiso 1 1 calc R . . C34Y C 0.2918(9) -0.5378(9) 0.7288(7) 0.135(9) Uiso 1 1 d D . . H53K H 0.3096 -0.5667 0.7322 0.203 Uiso 1 1 calc R . . H53L H 0.2539 -0.5522 0.7188 0.203 Uiso 1 1 calc R . . H53M H 0.2964 -0.5150 0.7562 0.203 Uiso 1 1 calc R . . C35Y C 0.2860(9) -0.5274(10) 0.6551(6) 0.152(10) Uiso 1 1 d D . . H53N H 0.2938 -0.5613 0.6450 0.228 Uiso 1 1 calc R . . H53O H 0.2967 -0.5024 0.6356 0.228 Uiso 1 1 calc R . . H53P H 0.2479 -0.5322 0.6560 0.228 Uiso 1 1 calc R . . N40Y N -0.1987(8) -0.4974(7) 0.5231(6) 0.128(6) Uiso 1 1 d D . . N41Y N -0.2120(7) -0.4039(6) 0.4927(6) 0.122(6) Uiso 1 1 d D . . C40Y C -0.2141(10) -0.5258(10) 0.5599(7) 0.149(10) Uiso 1 1 d D . . H54A H -0.1822 -0.5318 0.5762 0.224 Uiso 1 1 calc R . . H54B H -0.2388 -0.5596 0.5488 0.224 Uiso 1 1 calc R . . H54C H -0.2311 -0.5041 0.5784 0.224 Uiso 1 1 calc R . . C41Y C -0.1631(10) -0.5256(12) 0.5025(8) 0.184(13) Uiso 1 1 d D . . H54D H -0.1327 -0.5261 0.5234 0.276 Uiso 1 1 calc R . . H54E H -0.1507 -0.5076 0.4793 0.276 Uiso 1 1 calc R . . H54F H -0.1823 -0.5618 0.4910 0.276 Uiso 1 1 calc R . . C42Y C -0.2427(10) -0.4967(11) 0.4927(9) 0.231(17) Uiso 1 1 d D . . H54G H -0.2517 -0.5306 0.4731 0.278 Uiso 1 1 calc R . . H54H H -0.2733 -0.4952 0.5079 0.278 Uiso 1 1 calc R . . C43Y C -0.2372(11) -0.4568(8) 0.4683(7) 0.188(13) Uiso 1 1 d D . . H54I H -0.2728 -0.4560 0.4540 0.225 Uiso 1 1 calc R . . H54J H -0.2157 -0.4648 0.4460 0.225 Uiso 1 1 calc R . . C44Y C -0.2486(10) -0.3740(10) 0.5081(8) 0.168(11) Uiso 1 1 d D . . H54K H -0.2710 -0.3665 0.4839 0.252 Uiso 1 1 calc R . . H54L H -0.2285 -0.3408 0.5254 0.252 Uiso 1 1 calc R . . H54M H -0.2710 -0.3945 0.5256 0.252 Uiso 1 1 calc R . . C45Y C -0.1843(10) -0.3750(10) 0.4633(8) 0.177(12) Uiso 1 1 d D . . H54K' H -0.2101 -0.3686 0.4408 0.265 Uiso 1 1 calc R . . H54L' H -0.1612 -0.3955 0.4506 0.265 Uiso 1 1 calc R . . H54M' H -0.1627 -0.3412 0.4786 0.265 Uiso 1 1 calc R . . N60Y N -0.1482(6) 0.0780(6) 0.8321(4) 0.102(5) Uiso 1 1 d D . . N61Y N -0.1651(7) 0.0598(7) 0.7420(5) 0.115(6) Uiso 1 1 d D . . C60Y C -0.1044(8) 0.1200(8) 0.8579(7) 0.122(8) Uiso 1 1 d D . . H55A H -0.0913 0.1075 0.8838 0.182 Uiso 1 1 calc R . . H55B H -0.1176 0.1516 0.8655 0.182 Uiso 1 1 calc R . . H55C H -0.0754 0.1284 0.8412 0.182 Uiso 1 1 calc R . . C61Y C -0.1755(8) 0.0465(8) 0.8614(6) 0.121(8) Uiso 1 1 d D . . H55D H -0.1876 0.0098 0.8478 0.182 Uiso 1 1 calc R . . H55E H -0.2060 0.0603 0.8684 0.182 Uiso 1 1 calc R . . H55F H -0.1508 0.0487 0.8876 0.182 Uiso 1 1 calc R . . C62Y C -0.1866(10) 0.0998(11) 0.8093(7) 0.175(12) Uiso 1 1 d D . . H55G H -0.2217 0.0831 0.8161 0.211 Uiso 1 1 calc R . . H55H H -0.1794 0.1376 0.8213 0.211 Uiso 1 1 calc R . . C63Y C -0.1914(10) 0.0967(10) 0.7659(6) 0.171(11) Uiso 1 1 d D . . H55I H -0.1775 0.1324 0.7594 0.205 Uiso 1 1 calc R . . H55J H -0.2297 0.0868 0.7545 0.205 Uiso 1 1 calc R . . C64Y C -0.1343(10) 0.0823(10) 0.7095(8) 0.162(11) Uiso 1 1 d D . . H55K H -0.1364 0.0546 0.6854 0.243 Uiso 1 1 calc R . . H55L H -0.0971 0.0963 0.7222 0.243 Uiso 1 1 calc R . . H55M H -0.1491 0.1106 0.6994 0.243 Uiso 1 1 calc R . . C65Y C -0.2069(10) 0.0181(9) 0.7179(8) 0.177(12) Uiso 1 1 d D . . H55N H -0.2133 -0.0116 0.7339 0.265 Uiso 1 1 calc R . . H55O H -0.1964 0.0065 0.6906 0.265 Uiso 1 1 calc R . . H55P H -0.2394 0.0309 0.7128 0.265 Uiso 1 1 calc R . . N20Y N 0.2171(7) 0.0014(8) 0.4912(6) 0.136(7) Uiso 1 1 d D . . N21Y N 0.3199(6) -0.0017(7) 0.5263(5) 0.109(5) Uiso 1 1 d D . . C20Y C 0.1868(11) 0.0422(10) 0.5032(9) 0.176(12) Uiso 1 1 d D . . H56A H 0.1497 0.0297 0.4899 0.264 Uiso 1 1 calc R . . H56B H 0.2023 0.0751 0.4932 0.264 Uiso 1 1 calc R . . H56C H 0.1887 0.0486 0.5341 0.264 Uiso 1 1 calc R . . C21Y C 0.1813(9) -0.0408(9) 0.4589(7) 0.147(9) Uiso 1 1 d D . . H56D H 0.1634 -0.0688 0.4732 0.221 Uiso 1 1 calc R . . H56E H 0.2021 -0.0553 0.4389 0.221 Uiso 1 1 calc R . . H56F H 0.1547 -0.0260 0.4433 0.221 Uiso 1 1 calc R . . C22Y C 0.2609(9) 0.0253(16) 0.4717(11) 0.36(3) Uiso 1 1 d D . . H56G H 0.2535 0.0101 0.4411 0.432 Uiso 1 1 calc R . . H56H H 0.2612 0.0632 0.4734 0.432 Uiso 1 1 calc R . . C23Y C 0.3115(9) 0.0215(11) 0.4869(7) 0.173(12) Uiso 1 1 d D . . H56I H 0.3347 0.0574 0.4917 0.207 Uiso 1 1 calc R . . H56J H 0.3241 0.0005 0.4642 0.207 Uiso 1 1 calc R . . C24Y C 0.3581(10) 0.0362(9) 0.5616(7) 0.150(10) Uiso 1 1 d D . . H56K H 0.3735 0.0163 0.5817 0.225 Uiso 1 1 calc R . . H56L H 0.3390 0.0594 0.5765 0.225 Uiso 1 1 calc R . . H56M H 0.3865 0.0575 0.5495 0.225 Uiso 1 1 calc R . . C25Y C 0.3468(12) -0.0441(10) 0.5168(9) 0.187(13) Uiso 1 1 d D . . H56N H 0.3292 -0.0660 0.4898 0.281 Uiso 1 1 calc R . . H56O H 0.3453 -0.0658 0.5396 0.281 Uiso 1 1 calc R . . H56P H 0.3839 -0.0291 0.5146 0.281 Uiso 1 1 calc R . . C10G C 0.5840(10) 0.4010(11) 0.8217(7) 0.144(10) Uani 0.669(9) 1 d PDU A 1 H10G H 0.5969 0.3860 0.8452 0.173 Uiso 0.669(9) 1 calc PR A 1 C11G C 0.6136(9) 0.4486(10) 0.8127(8) 0.138(10) Uani 0.669(9) 1 d PDU A 1 H11G H 0.6462 0.4668 0.8296 0.165 Uiso 0.669(9) 1 calc PR A 1 C12G C 0.5917(10) 0.4674(10) 0.7770(9) 0.139(9) Uani 0.669(9) 1 d PDU A 1 H12G H 0.6132 0.4983 0.7702 0.167 Uiso 0.669(9) 1 calc PR A 1 C13G C 0.5458(12) 0.4490(10) 0.7511(9) 0.147(9) Uani 0.669(9) 1 d PDU A 1 C14G C 0.5179(9) 0.3995(10) 0.7622(9) 0.142(9) Uani 0.669(9) 1 d PDU A 1 C15G C 0.5335(10) 0.3744(10) 0.7954(9) 0.143(9) Uani 0.669(9) 1 d PDU A 1 C16G C 0.5007(13) 0.3266(11) 0.8016(11) 0.166(11) Uani 0.669(9) 1 d PDU A 1 H16G H 0.5097 0.3085 0.8243 0.199 Uiso 0.669(9) 1 calc PR A 1 C17G C 0.4551(14) 0.3077(13) 0.7729(12) 0.188(13) Uani 0.669(9) 1 d PDU A 1 H17G H 0.4307 0.2769 0.7767 0.225 Uiso 0.669(9) 1 calc PR A 1 C18G C 0.4440(12) 0.3332(13) 0.7383(12) 0.191(13) Uani 0.669(9) 1 d PDU A 1 H18G H 0.4146 0.3151 0.7177 0.230 Uiso 0.669(9) 1 calc PR A 1 C19G C 0.4703(11) 0.3807(13) 0.7305(9) 0.171(11) Uani 0.669(9) 1 d PDU A 1 C20G C 0.4714(12) 0.4176(13) 0.6994(9) 0.171(11) Uani 0.669(9) 1 d PDU A 1 H20G H 0.4453 0.4143 0.6752 0.205 Uiso 0.669(9) 1 calc PR A 1 C21G C 0.5168(13) 0.4580(12) 0.7111(9) 0.158(10) Uani 0.669(9) 1 d PDU A 1 H21Q H 0.5274 0.4864 0.6961 0.189 Uiso 0.669(9) 1 calc PR A 1 C30G C 0.5935(13) 0.2170(12) 0.7425(9) 0.124(10) Uani 0.544(9) 1 d PDU B 2 H30G H 0.6142 0.2235 0.7204 0.149 Uiso 0.544(9) 1 calc PR B 2 C31G C 0.5464(14) 0.1785(12) 0.7350(11) 0.160(13) Uani 0.544(9) 1 d PDU B 2 H31G H 0.5334 0.1581 0.7078 0.192 Uiso 0.544(9) 1 calc PR B 2 C32G C 0.5192(13) 0.1714(12) 0.7694(11) 0.167(14) Uani 0.544(9) 1 d PDU B 2 H32G H 0.4872 0.1450 0.7622 0.200 Uiso 0.544(9) 1 calc PR B 2 C33G C 0.5275(13) 0.1926(14) 0.8094(11) 0.157(12) Uani 0.544(9) 1 d PDU B 2 C34G C 0.5787(11) 0.2314(11) 0.8154(9) 0.120(9) Uani 0.544(9) 1 d PDU B 2 C35G C 0.6101(11) 0.2468(11) 0.7850(9) 0.116(8) Uani 0.544(9) 1 d PDU B 2 C36G C 0.6552(11) 0.2878(12) 0.7975(12) 0.131(10) Uani 0.544(9) 1 d PDU B 2 H36G H 0.6791 0.2988 0.7785 0.157 Uiso 0.544(9) 1 calc PR B 2 C37G C 0.6624(12) 0.3110(13) 0.8389(12) 0.135(11) Uani 0.544(9) 1 d PDU B 2 H37G H 0.6908 0.3410 0.8477 0.162 Uiso 0.544(9) 1 calc PR B 2 C38G C 0.6321(12) 0.2945(13) 0.8687(11) 0.132(10) Uani 0.544(9) 1 d PDU B 2 H38G H 0.6428 0.3117 0.8972 0.159 Uiso 0.544(9) 1 calc PR B 2 C39G C 0.5874(12) 0.2549(13) 0.8601(9) 0.129(9) Uani 0.544(9) 1 d PDU B 2 C40G C 0.5424(15) 0.2290(15) 0.8798(11) 0.151(12) Uani 0.544(9) 1 d PDU B 2 H40G H 0.5401 0.2344 0.9093 0.181 Uiso 0.544(9) 1 calc PR B 2 C41G C 0.5045(14) 0.1960(16) 0.8493(13) 0.168(13) Uani 0.544(9) 1 d PDU B 2 H41G H 0.4700 0.1786 0.8531 0.201 Uiso 0.544(9) 1 calc PR B 2 C50G C 0.5717(10) 0.3408(11) 0.6719(9) 0.170(10) Uani 0.816(10) 1 d PDU C 3 H50G H 0.5542 0.3644 0.6861 0.203 Uiso 0.816(10) 1 calc PR C 3 C51G C 0.5444(11) 0.3030(12) 0.6376(9) 0.212(13) Uani 0.816(10) 1 d PDU C 3 H51Q H 0.5084 0.3011 0.6268 0.254 Uiso 0.816(10) 1 calc PR C 3 C52G C 0.5725(11) 0.2680(11) 0.6199(8) 0.231(12) Uani 1 1 d DU C 3 H52Q H 0.5513 0.2425 0.5975 0.277 Uiso 1 1 calc R C 3 C53G C 0.6208(12) 0.2625(12) 0.6272(9) 0.187(10) Uani 0.816(10) 1 d PDU C 3 C54G C 0.6473(9) 0.3046(11) 0.6637(8) 0.145(8) Uani 0.816(10) 1 d PDU C 3 C55G C 0.6278(10) 0.3432(10) 0.6857(8) 0.131(8) Uani 0.816(10) 1 d PDU C 3 C56G C 0.6607(11) 0.3751(10) 0.7214(8) 0.132(8) Uani 0.816(10) 1 d PDU C 3 H56Q H 0.6480 0.4004 0.7387 0.158 Uiso 0.816(10) 1 calc PR C 3 C57G C 0.7111(11) 0.3689(11) 0.7306(8) 0.136(9) Uani 0.816(10) 1 d PDU C 3 H57G H 0.7345 0.3927 0.7529 0.163 Uiso 0.816(10) 1 calc PR C 3 C58G C 0.7295(11) 0.3296(11) 0.7089(9) 0.152(9) Uani 0.816(10) 1 d PDU C 3 H58G H 0.7644 0.3261 0.7182 0.183 Uiso 0.816(10) 1 calc PR C 3 C59G C 0.7003(11) 0.2955(12) 0.6747(9) 0.163(10) Uani 0.816(10) 1 d PDU C 3 C60G C 0.7055(12) 0.2526(12) 0.6425(10) 0.177(11) Uani 0.816(10) 1 d PDU C 3 H60G H 0.7368 0.2398 0.6417 0.212 Uiso 0.816(10) 1 calc PR C 3 C61G C 0.6599(13) 0.2330(13) 0.6134(10) 0.196(12) Uani 0.816(10) 1 d PDU C 3 H61G H 0.6547 0.2062 0.5896 0.236 Uiso 0.816(10) 1 calc PR C 3 C20F C -0.1004(15) -0.0429(17) 0.9812(12) 0.30(2) Uiso 1 1 d D . 10 C21F C -0.0514(14) -0.0501(12) 0.9993(9) 0.26(2) Uiso 1 1 d D D 10 C22F C 0.0027(12) -0.0232(7) 1.0077(9) 0.190(14) Uiso 1 1 d D . 10 C23F C 0.0531(14) -0.0288(13) 1.0239(10) 0.196(14) Uiso 1 1 d D . 10 C24F C 0.1050(15) -0.0011(18) 1.0388(15) 0.34(3) Uiso 1 1 d D . 10 C25F C -0.0346(18) -0.0918(15) 1.0194(16) 0.17(2) Uiso 0.50 1 d PD D 10 C26F C 0.0206(17) -0.0785(14) 1.0307(15) 0.149(19) Uiso 0.50 1 d PD D 10 C10F C 0.4063(14) 0.5075(15) 0.9515(12) 0.30(2) Uiso 1 1 d D . 11 C11F C 0.4604(14) 0.5309(12) 0.9650(8) 0.218(16) Uiso 1 1 d D E 11 C12F C 0.5056(12) 0.5224(7) 0.9901(9) 0.227(17) Uiso 1 1 d D . 11 C13F C 0.5587(13) 0.5461(12) 1.0076(11) 0.223(16) Uiso 1 1 d D E 11 C14F C 0.6054(16) 0.5370(17) 1.0279(15) 0.33(3) Uiso 1 1 d D . 11 C15F C 0.4953(14) 0.5780(14) 0.9572(12) 0.111(14) Uiso 0.50 1 d PD E 11 C16F C 0.5462(14) 0.5837(13) 0.9803(12) 0.104(13) Uiso 0.50 1 d PD E 11 N10A N 0.5402(6) 0.7022(6) 0.7267(5) 0.131(7) Uiso 1 1 d D . . O11A O 0.5472(9) 0.6783(8) 0.6949(5) 0.195(9) Uiso 1 1 d D . . O12A O 0.5187(11) 0.7384(9) 0.7259(7) 0.279(14) Uiso 1 1 d D . . O13A O 0.5497(6) 0.6875(6) 0.7611(4) 0.116(5) Uiso 1 1 d D . . N20A N 0.448(2) 0.9009(11) 0.7809(10) 0.33(2) Uiso 1 1 d D . . O21A O 0.4460(13) 0.8561(11) 0.7627(9) 0.260(13) Uiso 1 1 d D . . O22A O 0.4610(11) 0.9380(10) 0.7618(8) 0.236(11) Uiso 1 1 d D . . O23A O 0.4518(19) 0.9136(16) 0.8196(10) 0.39(2) Uiso 1 1 d D . . N30A N 0.3889(14) 0.4479(15) 0.5708(9) 0.38(3) Uiso 1 1 d D . . O31A O 0.3933(10) 0.4296(10) 0.5336(7) 0.214(10) Uiso 1 1 d D . . O32A O 0.4306(12) 0.4654(12) 0.5970(9) 0.270(13) Uiso 1 1 d D . . O33A O 0.3592(16) 0.417(2) 0.5888(13) 0.47(3) Uiso 1 1 d D . . N40A N 0.3617(10) 0.5412(10) 0.8303(9) 0.198(11) Uiso 1 1 d D . . O41A O 0.3414(6) 0.5711(6) 0.8107(4) 0.108(4) Uiso 1 1 d D . . O42A O 0.3298(11) 0.5031(10) 0.8386(9) 0.250(12) Uiso 1 1 d D . . O43A O 0.4060(11) 0.5549(13) 0.8507(10) 0.294(15) Uiso 1 1 d D . . O101 O 0.2206(9) 0.3670(9) 0.7673(7) 0.183(8) Uiso 1 1 d . . . O103 O 0.3208(10) 0.1381(10) 0.9099(8) 0.207(9) Uiso 1 1 d . . . O104 O 0.8048(19) 0.6566(18) 0.8814(15) 0.33(2) Uiso 1 1 d . . . O105 O 0.2903(10) 0.1788(10) 0.8782(7) 0.207(9) Uiso 1 1 d . . . O107 O 0.5691(12) 0.8662(12) 0.8527(9) 0.267(13) Uiso 1 1 d . . . O108 O 0.4702(9) 0.6500(9) 0.8704(7) 0.185(8) Uiso 1 1 d . . . O109 O 0.9143(11) 0.3872(10) 1.0040(8) 0.222(10) Uiso 1 1 d . . . O111 O 0.3813(9) 0.0902(9) 0.7974(7) 0.191(8) Uiso 1 1 d . . . O112 O 0.8117(10) 1.1738(10) 0.9637(8) 0.207(9) Uiso 1 1 d . . . O113 O 0.7421(10) 0.1122(10) 0.6468(8) 0.203(9) Uiso 1 1 d . . . O114 O 0.3038(11) 0.3936(11) 0.3763(9) 0.228(10) Uiso 1 1 d . . . O116 O 0.2518(10) 0.4248(9) 0.3900(7) 0.195(9) Uiso 1 1 d . . . O117 O 0.5932(10) 0.1152(10) 0.9557(8) 0.214(10) Uiso 1 1 d . . . O118 O 0.7964(12) 0.1498(12) 0.6306(9) 0.257(12) Uiso 1 1 d . . . O119 O 0.6165(12) 0.1055(13) 0.9976(10) 0.243(12) Uiso 1 1 d . . . O120 O 0.3492(19) 0.1686(19) 0.8743(14) 0.195(17) Uiso 0.50 1 d P . . O121 O 0.7736(11) 0.9162(11) 0.7840(9) 0.232(11) Uiso 1 1 d . . . O122 O 0.2907(10) 0.5826(10) 0.6059(8) 0.206(9) Uiso 1 1 d . . . O123 O 0.7988(9) 1.1573(9) 0.9028(8) 0.202(9) Uiso 1 1 d . . . O124 O 0.2793(12) 0.0626(12) 0.7598(9) 0.263(12) Uiso 1 1 d . . . O125 O 0.7261(12) 0.1191(12) 0.5938(10) 0.254(12) Uiso 1 1 d . . . O126 O 0.8500(12) 0.6304(12) 0.7658(9) 0.264(13) Uiso 1 1 d . . . O130 O 0.3184(15) 0.6135(16) 0.5642(12) 0.325(17) Uiso 1 1 d . . . O131 O 0.0560(14) 0.4242(14) 0.5267(11) 0.283(14) Uiso 1 1 d . . . O132 O 0.4549(14) 0.0293(14) 0.8188(11) 0.302(15) Uiso 1 1 d . . . O134 O 0.2405(17) 0.6365(17) 0.5896(13) 0.36(2) Uiso 1 1 d . . . O135 O -0.0029(13) 1.1479(14) 0.7823(10) 0.291(14) Uiso 1 1 d . . . O137 O 0.0755(12) 0.3660(13) 0.8527(10) 0.277(14) Uiso 1 1 d . . . O138 O 0.4983(14) 0.7834(15) 0.7912(11) 0.307(16) Uiso 1 1 d . . . O139 O 0.8523(12) 0.2436(12) 0.5912(9) 0.262(13) Uiso 1 1 d . . . O140 O 0.8828(17) 1.2412(18) 0.9457(15) 0.37(2) Uiso 1 1 d . . . O141 O 0.5676(14) 0.0556(14) 0.8745(10) 0.299(15) Uiso 1 1 d . . . O142 O 0.7235(12) 0.3252(12) 0.5191(9) 0.264(13) Uiso 1 1 d . . . O143 O 0.6030(11) -0.0159(11) 0.5970(9) 0.240(11) Uiso 1 1 d . . . O144 O -0.0965(16) 0.9612(15) 0.5973(11) 0.312(16) Uiso 1 1 d . . . O145 O -0.1481(14) 0.9254(14) 0.6028(10) 0.280(14) Uiso 1 1 d . . . O146 O 0.587(2) 0.202(2) 1.0434(16) 0.23(2) Uiso 0.50 1 d P . . O147 O 0.2393(10) 0.8439(10) 0.4852(8) 0.218(10) Uiso 1 1 d . . . O148 O 0.5859(17) -0.1149(17) 0.5472(13) 0.37(2) Uiso 1 1 d . . . O149 O 0.8247(12) 0.5322(12) 0.8001(9) 0.255(12) Uiso 1 1 d . . . O150 O 0.2217(13) 0.4793(14) 0.8352(10) 0.293(15) Uiso 1 1 d . . . O151 O 0.7873(14) 0.6644(15) 0.6868(11) 0.306(15) Uiso 1 1 d . . . O152 O 0.034(2) 0.475(2) 0.5517(17) 0.23(2) Uiso 0.50 1 d P . . O153 O 0.720(2) 0.658(2) 0.9740(16) 0.23(2) Uiso 0.50 1 d P . . O154 O 0.1194(15) 0.4782(16) 0.5927(12) 0.331(17) Uiso 1 1 d . . . O155 O 0.8925(19) 1.264(2) 0.9010(16) 0.40(2) Uiso 1 1 d . . . O156 O 0.7720(12) 0.6759(12) 0.8810(9) 0.227(12) Uiso 1 1 d . . . O157 O 0.2698(13) 0.1010(14) 0.6087(10) 0.274(14) Uiso 1 1 d . . . O158 O 0.8252(15) 0.4130(15) 1.0231(13) 0.311(16) Uiso 1 1 d . . . O159 O 0.2502(17) 0.1498(18) 0.6058(13) 0.346(19) Uiso 1 1 d . . . O160 O 0.4430(18) 0.7263(19) 0.8351(15) 0.34(2) Uiso 1 1 d . . . O161 O 0.460(3) 0.724(3) 0.810(2) 0.24(3) Uiso 0.50 1 d P . . O162 O 0.6332(17) 0.0769(18) 0.6034(13) 0.37(2) Uiso 1 1 d . . . O163 O 0.2920(12) 0.3339(12) 0.6223(10) 0.267(13) Uiso 1 1 d . . . O164 O 0.8367(11) 0.6421(11) 0.9097(9) 0.227(11) Uiso 1 1 d . . . O165 O 0.7465(16) 0.9098(17) 0.6323(13) 0.357(19) Uiso 1 1 d . . . O166 O 0.176(2) 0.373(2) 0.7400(16) 0.42(3) Uiso 1 1 d . . . O167 O 0.8624(16) 0.3949(15) 0.9692(12) 0.162(13) Uiso 0.50 1 d P . . O169 O 0.7555(17) 1.1202(19) 0.9424(13) 0.324(18) Uiso 1 1 d . . . O170 O 0.5202(16) 0.1125(17) 0.5321(13) 0.358(19) Uiso 1 1 d . . . O172 O 0.253(2) 0.248(2) 0.5537(16) 0.44(3) Uiso 1 1 d . . . O173 O 0.490(2) 0.912(2) 0.8895(16) 0.216(19) Uiso 0.50 1 d P . . O174 O -0.2582(15) 0.5522(16) 0.9930(13) 0.331(18) Uiso 1 1 d . . . O175 O 0.3105(16) 0.4409(16) 0.4123(12) 0.313(16) Uiso 1 1 d . . . O176 O 0.739(2) 0.526(2) 0.946(2) 0.25(2) Uiso 0.50 1 d P . . O177 O 0.489(3) 0.739(3) 0.943(2) 0.24(3) Uiso 0.50 1 d P . . O178 O 0.8566(17) 0.4323(17) 1.0702(14) 0.347(19) Uiso 1 1 d . . . O179 O 0.724(3) 1.073(3) 0.921(2) 0.25(2) Uiso 0.50 1 d P . . O180 O 0.506(3) 0.710(3) 0.952(2) 0.28(3) Uiso 0.50 1 d P . . O181 O 0.6253(16) 0.4929(16) 0.5053(12) 0.347(19) Uiso 1 1 d . . . O182 O 0.206(2) 0.088(2) 0.6846(19) 0.26(3) Uiso 0.50 1 d P . . O183 O 0.2085(18) 0.3287(18) 0.6669(14) 0.39(2) Uiso 1 1 d . . . O184 O 0.759(2) 0.866(2) 0.7254(16) 0.44(3) Uiso 1 1 d . . . O185 O 0.1185(19) 0.5901(19) 0.5948(15) 0.204(18) Uiso 0.50 1 d P . . O186 O 0.2793(14) 0.7371(15) 0.5946(11) 0.315(16) Uiso 1 1 d . . . O189 O 0.3054(17) 0.1923(17) 0.4873(13) 0.36(2) Uiso 1 1 d . . . O190 O 0.6127(12) 0.0605(13) 0.9802(9) 0.238(12) Uiso 1 1 d . . . O191 O -0.035(3) 0.935(3) 0.537(3) 0.30(3) Uiso 0.50 1 d P . . O192 O 0.012(2) 0.773(2) 0.4565(16) 0.23(2) Uiso 0.50 1 d P . . O193 O 0.844(2) 0.799(2) 0.8813(18) 0.25(2) Uiso 0.50 1 d P . . O194 O -0.003(2) 0.429(2) 0.5040(17) 0.43(3) Uiso 1 1 d . . . O195 O 0.892(2) 0.456(2) 0.8156(17) 0.24(2) Uiso 0.50 1 d P . . O200 O 0.9855(11) 0.4475(11) 0.7642(9) 0.228(10) Uiso 1 1 d . . . O202 O -0.099(3) 0.852(3) 0.525(2) 0.31(3) Uiso 0.50 1 d P . . O203 O 0.8155(19) 0.3903(19) 0.8612(15) 0.203(18) Uiso 0.50 1 d P . . O204 O 0.163(2) 0.703(2) 0.7661(18) 0.24(2) Uiso 0.50 1 d P . . O205 O 0.684(2) 1.055(2) 0.8776(16) 0.206(18) Uiso 0.50 1 d P . . O206 O 0.019(3) 0.700(3) 0.762(2) 0.28(3) Uiso 0.50 1 d P . . O208 O 0.210(3) 0.752(3) 0.781(2) 0.31(3) Uiso 0.50 1 d P . . O209 O 1.022(2) 0.460(2) 0.8030(19) 0.23(2) Uiso 0.50 1 d P . . O210 O 0.024(3) 0.215(3) 0.905(2) 0.35(4) Uiso 0.50 1 d P . . O212 O -0.032(3) 0.904(3) 0.510(2) 0.27(3) Uiso 0.50 1 d P . . O214 O 0.8876(18) 0.3682(18) 0.9213(14) 0.199(17) Uiso 0.50 1 d P . . O215 O 1.055(2) 0.453(2) 0.7650(16) 0.213(19) Uiso 0.50 1 d P . . O216 O 0.087(2) 0.190(2) 0.9280(16) 0.23(2) Uiso 0.50 1 d P . . O217 O 0.113(2) 0.061(2) 0.7003(17) 0.24(2) Uiso 0.50 1 d P . . O219 O 0.800(4) 0.771(4) 0.675(3) 0.39(4) Uiso 0.50 1 d P . . O220 O 0.023(3) 0.848(4) 0.438(3) 0.37(4) Uiso 0.50 1 d P . . O222 O 0.045(4) 0.750(4) 0.842(3) 0.19(3) Uiso 0.25 1 d P . . O230 O 0.5442(10) 0.2569(10) 0.4389(8) 0.208(9) Uiso 1 1 d . . . O231 O 0.6044(19) 0.242(2) 0.4181(15) 0.200(17) Uiso 0.50 1 d P . . O232 O 0.769(2) 0.928(2) 0.9066(17) 0.23(2) Uiso 0.50 1 d P . . O233 O 0.788(2) 0.868(2) 0.9327(17) 0.23(2) Uiso 0.50 1 d P . . O234 O 0.708(3) 0.929(3) 0.843(2) 0.27(3) Uiso 0.50 1 d P . . O235 O 0.5873(19) 0.2826(19) 0.3990(15) 0.194(17) Uiso 0.50 1 d P . . O236 O 0.666(2) 0.965(2) 0.8323(16) 0.23(2) Uiso 0.50 1 d P . . O237 O 0.803(2) 0.886(2) 0.8813(19) 0.25(2) Uiso 0.50 1 d P . . O238 O 0.081(4) 0.698(4) 0.739(3) 0.20(3) Uiso 0.25 1 d P . . O240 O 0.007(4) 0.714(4) 0.700(3) 0.35(4) Uiso 0.50 1 d P . . O241 O 0.029(3) 0.731(3) 0.672(2) 0.28(3) Uiso 0.50 1 d P . . O242 O -0.180(4) 0.754(4) 0.503(3) 0.21(4) Uiso 0.25 1 d P . . 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 Pd1X 0.0524(8) 0.0550(7) 0.0802(9) 0.0087(6) 0.0145(7) 0.0071(6) Pd2X 0.0698(9) 0.0464(7) 0.0922(10) -0.0120(7) 0.0216(8) 0.0033(6) Pd3X 0.1447(15) 0.0622(9) 0.0657(10) 0.0010(7) 0.0256(9) 0.0208(9) Pd4X 0.0639(8) 0.0598(8) 0.0602(8) 0.0069(6) 0.0061(6) 0.0162(6) Pd5X 0.0593(8) 0.0395(6) 0.0703(8) -0.0017(6) 0.0089(6) 0.0071(6) Pd6X 0.0765(10) 0.0587(8) 0.1060(11) 0.0116(8) 0.0447(8) 0.0092(7) N20H 0.058(8) 0.029(6) 0.070(8) 0.003(6) 0.008(7) -0.003(6) N21H 0.068(9) 0.039(7) 0.080(9) 0.008(6) 0.012(7) 0.005(7) N22H 0.057(8) 0.046(7) 0.065(8) 0.003(6) 0.014(6) 0.013(6) N23H 0.067(9) 0.042(7) 0.074(9) 0.012(6) 0.003(7) 0.016(6) N24H 0.069(10) 0.054(8) 0.088(10) 0.018(7) 0.016(8) 0.009(7) N25H 0.048(8) 0.042(7) 0.106(11) 0.013(7) 0.005(7) 0.010(6) N40H 0.122(14) 0.066(9) 0.083(11) -0.002(8) 0.035(10) 0.010(9) N41H 0.101(12) 0.083(10) 0.069(9) -0.004(8) 0.021(8) 0.035(9) N42H 0.097(12) 0.059(9) 0.098(11) -0.010(8) 0.007(9) 0.030(8) N43H 0.150(16) 0.081(11) 0.077(11) 0.004(9) 0.030(11) 0.031(11) N44H 0.066(9) 0.047(8) 0.104(11) 0.020(7) 0.037(8) 0.016(7) N45H 0.083(10) 0.056(8) 0.060(9) -0.006(6) 0.008(7) 0.026(7) N60H 0.062(9) 0.051(7) 0.070(9) -0.013(6) 0.028(7) -0.013(6) N61H 0.056(8) 0.061(8) 0.060(8) -0.003(6) 0.006(6) 0.010(6) N62H 0.063(9) 0.060(8) 0.052(8) 0.008(6) 0.008(6) 0.002(7) N63H 0.051(8) 0.055(8) 0.072(9) 0.010(7) 0.019(7) 0.011(6) N64H 0.048(8) 0.063(8) 0.083(10) 0.004(7) 0.021(7) -0.003(7) N65H 0.087(10) 0.051(7) 0.038(7) 0.008(6) 0.016(7) 0.021(7) N80H 0.135(14) 0.083(10) 0.038(8) 0.011(7) 0.014(8) 0.011(10) N81H 0.090(11) 0.064(9) 0.072(9) 0.011(7) 0.016(8) 0.021(8) N82H 0.100(12) 0.075(10) 0.066(9) -0.003(8) 0.021(8) 0.010(8) N83H 0.066(9) 0.084(10) 0.067(9) -0.003(8) 0.008(7) 0.015(8) N84H 0.054(8) 0.058(8) 0.085(10) -0.015(7) 0.003(7) 0.014(7) N85H 0.067(9) 0.067(8) 0.059(9) 0.015(7) 0.019(7) 0.020(7) Pd1Y 0.0518(8) 0.0691(8) 0.0740(9) 0.0158(7) 0.0101(7) 0.0009(6) Pd2Y 0.0763(10) 0.0852(10) 0.0716(10) 0.0163(8) 0.0019(8) -0.0087(8) Pd3Y 0.0758(10) 0.0718(9) 0.0889(10) -0.0153(8) 0.0281(8) 0.0167(7) Pd4Y 0.0964(12) 0.0901(11) 0.0694(10) -0.0035(8) 0.0075(8) -0.0318(9) Pd5Y 0.0635(8) 0.0433(7) 0.0672(8) 0.0012(6) 0.0008(6) -0.0007(6) Pd6Y 0.0760(10) 0.0653(9) 0.1380(14) 0.0179(9) 0.0150(9) 0.0353(8) N20L 0.079(9) 0.039(7) 0.049(8) -0.001(6) -0.005(7) 0.004(6) N21L 0.098(12) 0.087(11) 0.061(9) -0.008(8) 0.005(8) 0.018(9) N22L 0.119(13) 0.075(10) 0.073(10) -0.006(8) 0.006(9) 0.034(9) N23L 0.118(13) 0.056(8) 0.063(9) -0.005(7) 0.003(8) 0.016(8) N24L 0.079(10) 0.078(10) 0.078(10) 0.022(8) 0.020(8) -0.002(8) N25L 0.123(13) 0.076(10) 0.055(9) -0.019(8) 0.011(9) 0.024(9) N40L 0.096(11) 0.061(9) 0.083(11) -0.002(8) 0.023(9) -0.024(8) N41L 0.062(9) 0.069(10) 0.125(13) 0.005(9) 0.020(9) 0.004(8) N42L 0.080(11) 0.076(10) 0.107(12) -0.003(9) 0.032(9) -0.005(8) N43L 0.077(11) 0.077(10) 0.115(13) 0.002(9) 0.033(9) -0.005(8) N44L 0.065(10) 0.073(10) 0.138(14) 0.001(9) 0.018(9) 0.021(8) N45L 0.068(10) 0.083(10) 0.095(11) 0.001(9) 0.024(9) -0.009(8) N60L 0.065(9) 0.040(7) 0.075(9) 0.015(6) 0.010(7) 0.007(6) N61L 0.071(10) 0.074(10) 0.120(13) 0.014(9) 0.036(9) 0.006(8) N62L 0.051(9) 0.064(9) 0.099(11) 0.031(8) 0.004(7) -0.007(7) N63L 0.050(9) 0.051(8) 0.107(11) 0.014(7) 0.000(8) 0.002(7) N64L 0.067(11) 0.072(10) 0.143(15) 0.004(10) 0.012(10) 0.007(8) N65L 0.031(7) 0.054(8) 0.098(10) 0.017(7) -0.006(7) 0.005(6) N80L 0.090(11) 0.075(9) 0.061(9) 0.007(7) 0.018(8) 0.009(8) N81L 0.079(11) 0.105(12) 0.093(12) 0.021(9) 0.028(9) 0.024(9) N82L 0.092(12) 0.136(14) 0.070(10) 0.002(9) 0.039(9) 0.045(10) N83L 0.095(12) 0.108(12) 0.084(11) 0.017(9) 0.024(9) 0.056(10) N84L 0.079(11) 0.116(13) 0.089(12) 0.009(9) 0.033(9) 0.037(10) N85L 0.048(8) 0.086(10) 0.081(10) 0.018(8) 0.022(7) 0.019(7) C10G 0.17(2) 0.15(2) 0.13(2) 0.001(17) 0.062(15) 0.071(17) C11G 0.17(2) 0.13(2) 0.12(2) -0.024(17) 0.053(16) 0.065(15) C12G 0.16(2) 0.104(18) 0.17(3) -0.001(16) 0.049(16) 0.075(15) C13G 0.16(2) 0.136(19) 0.17(2) 0.019(16) 0.050(15) 0.072(15) C14G 0.139(19) 0.15(2) 0.16(2) 0.024(15) 0.063(14) 0.067(14) C15G 0.14(2) 0.13(2) 0.18(2) 0.019(16) 0.066(15) 0.076(14) C16G 0.15(2) 0.15(2) 0.23(3) 0.05(2) 0.07(2) 0.080(16) C17G 0.15(2) 0.18(3) 0.25(3) 0.03(2) 0.07(2) 0.048(19) C18G 0.14(2) 0.20(3) 0.24(3) 0.02(2) 0.04(2) 0.051(18) C19G 0.15(2) 0.19(2) 0.19(2) 0.018(18) 0.049(16) 0.063(16) C20G 0.16(2) 0.19(3) 0.19(2) 0.015(19) 0.034(17) 0.112(19) C21G 0.16(3) 0.18(2) 0.18(2) 0.046(19) 0.064(17) 0.112(18) C30G 0.12(2) 0.10(2) 0.17(2) 0.041(18) 0.007(19) 0.074(16) C31G 0.18(3) 0.10(2) 0.20(2) 0.01(2) 0.03(2) 0.029(19) C32G 0.17(3) 0.13(3) 0.19(3) 0.02(2) 0.02(2) 0.01(2) C33G 0.15(2) 0.13(2) 0.19(2) 0.02(2) 0.017(18) 0.023(16) C34G 0.089(17) 0.12(2) 0.171(19) 0.036(17) 0.002(15) 0.071(13) C35G 0.094(18) 0.11(2) 0.17(2) 0.050(16) -0.007(15) 0.074(13) C36G 0.084(19) 0.13(2) 0.19(2) 0.053(19) -0.017(18) 0.066(13) C37G 0.075(19) 0.13(2) 0.21(3) 0.03(2) -0.005(19) 0.064(16) C38G 0.07(2) 0.14(2) 0.20(2) 0.03(2) -0.013(17) 0.071(14) C39G 0.098(19) 0.12(2) 0.18(2) 0.021(18) 0.005(17) 0.064(14) C40G 0.15(3) 0.12(3) 0.19(2) 0.02(2) 0.04(2) 0.053(19) C41G 0.16(2) 0.13(3) 0.22(3) 0.02(2) 0.05(2) 0.020(19) C50G 0.185(19) 0.16(2) 0.19(2) 0.045(16) 0.010(18) 0.102(18) C51G 0.21(2) 0.23(3) 0.21(3) 0.009(19) -0.037(19) 0.130(19) C52G 0.21(2) 0.26(3) 0.21(2) -0.030(19) -0.034(19) 0.12(2) C53G 0.198(19) 0.20(2) 0.17(2) -0.009(14) -0.020(17) 0.103(18) C54G 0.145(16) 0.16(2) 0.149(19) 0.013(12) 0.058(13) 0.055(14) C55G 0.155(16) 0.119(17) 0.142(19) 0.045(11) 0.052(13) 0.053(14) C56G 0.161(18) 0.105(17) 0.141(19) 0.044(11) 0.066(15) 0.015(16) C57G 0.138(16) 0.128(19) 0.136(18) 0.005(13) 0.073(14) -0.006(16) C58G 0.144(17) 0.14(2) 0.16(2) -0.008(14) 0.057(14) 0.008(15) C59G 0.159(17) 0.17(2) 0.16(2) -0.024(13) 0.019(14) 0.071(16) C60G 0.19(2) 0.17(2) 0.18(2) -0.026(16) 0.020(18) 0.092(19) C61G 0.21(2) 0.19(2) 0.18(2) -0.043(16) 0.002(19) 0.09(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1X N25H 2.017(12) . ? Pd1X N10X 2.020(14) . ? Pd1X N85H 2.021(12) . ? Pd1X N11X 2.070(14) . ? Pd2X N20X 2.018(17) . ? Pd2X N60H 2.024(11) . ? Pd2X N84H 2.026(13) . ? Pd2X N21X 2.040(16) . ? Pd3X N40H 1.991(16) . ? Pd3X N31X 1.995(17) . ? Pd3X N80H 2.010(14) . ? Pd3X N30X 2.038(17) . ? Pd4X N24H 2.021(13) . ? Pd4X N65H 2.030(11) . ? Pd4X N40X 2.038(15) . ? Pd4X N41X 2.067(14) . ? Pd5X N20H 2.045(11) . ? Pd5X N45H 2.047(11) . ? Pd5X N50X 2.050(15) . ? Pd5X N51X 2.093(13) . ? Pd6X N44H 2.036(13) . ? Pd6X N64H 2.047(12) . ? Pd6X N60X 2.059(17) . ? Pd6X N61X 2.066(19) . ? N20H C20H 1.322(17) . ? N20H C24H 1.342(18) . ? N21H C26H 1.313(19) . ? N21H C27H 1.331(18) . ? N22H C27H 1.308(17) . ? N22H C25H 1.380(18) . ? N23H C25H 1.306(18) . ? N23H C26H 1.314(19) . ? N24H C32H 1.337(19) . ? N24H C28H 1.40(2) . ? N25H C33H 1.320(19) . ? N25H C37H 1.366(19) . ? N40H C44H 1.33(2) . ? N40H C40H 1.35(2) . ? N41H C46H 1.35(2) . ? N41H C47H 1.38(2) . ? N42H C47H 1.32(2) . ? N42H C45H 1.38(2) . ? N43H C46H 1.33(2) . ? N43H C45H 1.39(2) . ? N44H C48H 1.31(2) . ? N44H C52H 1.34(2) . ? N45H C57H 1.302(19) . ? N45H C53H 1.35(2) . ? N60H C64H 1.299(18) . ? N60H C60H 1.305(19) . ? N61H C66H 1.312(17) . ? N61H C67H 1.381(18) . ? N62H C67H 1.314(17) . ? N62H C65H 1.344(18) . ? N63H C65H 1.346(19) . ? N63H C66H 1.367(17) . ? N64H C68H 1.318(19) . ? N64H C72H 1.319(19) . ? N65H C77H 1.317(18) . ? N65H C73H 1.352(18) . ? N80H C84H 1.34(2) . ? N80H C80H 1.35(2) . ? N81H C87H 1.30(2) . ? N81H C86H 1.32(2) . ? N82H C85H 1.32(2) . ? N82H C87H 1.40(2) . ? N83H C85H 1.31(2) . ? N83H C86H 1.37(2) . ? N84H C88H 1.330(19) . ? N84H C92H 1.36(2) . ? N85H C93H 1.263(19) . ? N85H C97H 1.367(19) . ? C20H C21H 1.38(2) . ? C21H C22H 1.361(19) . ? C22H C23H 1.371(19) . ? C22H C25H 1.47(2) . ? C23H C24H 1.38(2) . ? C26H C30H 1.53(2) . ? C27H C35H 1.425(19) . ? C28H C29H 1.36(2) . ? C29H C30H 1.43(2) . ? C30H C31H 1.330(19) . ? C31H C32H 1.39(2) . ? C33H C34H 1.33(2) . ? C34H C35H 1.42(2) . ? C35H C36H 1.35(2) . ? C36H C37H 1.37(2) . ? C40H C41H 1.39(2) . ? C41H C42H 1.35(2) . ? C42H C45H 1.40(2) . ? C42H C43H 1.43(2) . ? C43H C44H 1.35(2) . ? C46H C50H 1.41(2) . ? C47H C55H 1.48(2) . ? C48H C49H 1.38(2) . ? C49H C50H 1.39(2) . ? C50H C51H 1.37(2) . ? C51H C52H 1.36(2) . ? C53H C54H 1.35(2) . ? C54H C55H 1.36(2) . ? C55H C56H 1.39(2) . ? C56H C57H 1.38(2) . ? C60H C61H 1.41(2) . ? C61H C62H 1.351(19) . ? C62H C63H 1.36(2) . ? C62H C65H 1.49(2) . ? C63H C64H 1.42(2) . ? C66H C70H 1.482(19) . ? C67H C75H 1.46(2) . ? C68H C69H 1.41(2) . ? C69H C70H 1.344(19) . ? C70H C71H 1.358(19) . ? C71H C72H 1.39(2) . ? C73H C74H 1.315(19) . ? C74H C75H 1.36(2) . ? C75H C76H 1.38(2) . ? C76H C77H 1.36(2) . ? C80H C81H 1.40(2) . ? C81H C82H 1.42(2) . ? C82H C83H 1.43(2) . ? C82H C85H 1.43(2) . ? C83H C84H 1.39(2) . ? C86H C90H 1.46(2) . ? C87H C95H 1.48(2) . ? C88H C89H 1.45(2) . ? C89H C90H 1.38(2) . ? C90H C91H 1.36(2) . ? C91H C92H 1.35(2) . ? C93H C94H 1.39(2) . ? C94H C95H 1.42(2) . ? C95H C96H 1.33(2) . ? C96H C97H 1.32(2) . ? N10X C11X 1.36(2) . ? N10X C10X 1.41(2) . ? N10X C12X 1.47(3) . ? N11X C14X 1.37(2) . ? N11X C13X 1.42(4) . ? N11X C15X 1.43(2) . ? N20X C21X 1.38(3) . ? N20X C20X 1.42(2) . ? N20X C22X 1.45(3) . ? N21X C24X 1.32(2) . ? N21X C25X 1.48(3) . ? N21X C23X 1.49(4) . ? N30X C31X 1.42(3) . ? N30X C32X 1.49(3) . ? N30X C30X 1.55(3) . ? N31X C34X 1.33(4) . ? N31X C35X 1.48(2) . ? N31X C33X 1.50(3) . ? N40X C40X 1.45(2) . ? N40X C41X 1.47(2) . ? N40X C42X 1.54(3) . ? N41X C43X 1.37(3) . ? N41X C44X 1.46(3) . ? N41X C45X 1.51(3) . ? N50X C51X 1.36(2) . ? N50X C50X 1.49(3) . ? N50X C52X 1.62(4) . ? N51X C55X 1.38(2) . ? N51X C54X 1.41(2) . ? N51X C53X 1.44(2) . ? N60X C60X 1.39(2) . ? N60X C61X 1.53(3) . ? N60X C62X 1.63(3) . ? N61X C63X 1.45(3) . ? N61X C65X 1.47(3) . ? N61X C64X 1.51(3) . ? C12X C13X 1.28(4) . ? C22X C23X 1.17(4) . ? C32X C33X 1.19(4) . ? C42X C43X 1.34(3) . ? C52X C53X 1.25(4) . ? C62X C63X 1.31(4) . ? Pd1Y N85L 2.001(13) . ? Pd1Y N65L 2.007(12) . ? Pd1Y N11Y 2.033(15) . ? Pd1Y N10Y 2.048(15) . ? Pd2Y N24L 1.980(14) . ? Pd2Y N40L 1.989(15) . ? Pd2Y N21Y 2.020(16) . ? Pd2Y N20Y 2.032(18) . ? Pd3Y N25L 2.000(14) . ? Pd3Y N30Y 2.030(14) . ? Pd3Y N31Y 2.035(14) . ? Pd3Y N84L 2.062(15) . ? Pd4Y N80L 1.999(14) . ? Pd4Y N40Y 2.048(18) . ? Pd4Y N45L 2.058(14) . ? Pd4Y N41Y 2.061(17) . ? Pd5Y N60L 2.019(12) . ? Pd5Y N20L 2.050(11) . ? Pd5Y N50Y 2.067(14) . ? Pd5Y N51Y 2.078(14) . ? Pd6Y N44L 2.009(15) . ? Pd6Y N64L 2.010(17) . ? Pd6Y N60Y 2.060(15) . ? Pd6Y N61Y 2.062(16) . ? N20L C20L 1.271(18) . ? N20L C24L 1.317(18) . ? N21L C27L 1.35(2) . ? N21L C26L 1.37(2) . ? N22L C27L 1.33(2) . ? N22L C25L 1.33(2) . ? N23L C26L 1.23(2) . ? N23L C25L 1.34(2) . ? N24L C28L 1.35(2) . ? N24L C32L 1.38(2) . ? N25L C33L 1.28(2) . ? N25L C37L 1.33(2) . ? N40L C44L 1.27(2) . ? N40L C40L 1.35(2) . ? N41L C47L 1.28(2) . ? N41L C46L 1.40(2) . ? N42L C47L 1.33(2) . ? N42L C45L 1.34(2) . ? N43L C46L 1.34(2) . ? N43L C45L 1.34(2) . ? N44L C48L 1.34(2) . ? N44L C52L 1.34(2) . ? N45L C57L 1.24(2) . ? N45L C53L 1.27(2) . ? N60L C64L 1.304(18) . ? N60L C60L 1.35(2) . ? N61L C67L 1.36(2) . ? N61L C66L 1.38(2) . ? N62L C67L 1.27(2) . ? N62L C65L 1.36(2) . ? N63L C66L 1.26(2) . ? N63L C65L 1.32(2) . ? N64L C72L 1.33(2) . ? N64L C68L 1.33(2) . ? N65L C77L 1.31(2) . ? N65L C73L 1.316(19) . ? N80L C80L 1.32(2) . ? N80L C84L 1.33(2) . ? N81L C87L 1.31(2) . ? N81L C86L 1.33(2) . ? N82L C85L 1.24(2) . ? N82L C87L 1.37(2) . ? N83L C86L 1.33(2) . ? N83L C85L 1.35(2) . ? N84L C88L 1.32(2) . ? N84L C92L 1.37(3) . ? N85L C97L 1.33(2) . ? N85L C93L 1.336(19) . ? C20L C21L 1.38(2) . ? C21L C22L 1.35(2) . ? C22L C23L 1.42(2) . ? C22L C25L 1.50(2) . ? C23L C24L 1.31(2) . ? C26L C30L 1.48(2) . ? C27L C35L 1.43(2) . ? C28L C29L 1.36(2) . ? C29L C30L 1.39(2) . ? C30L C31L 1.38(2) . ? C31L C32L 1.36(2) . ? C33L C34L 1.41(3) . ? C34L C35L 1.41(3) . ? C35L C36L 1.35(2) . ? C36L C37L 1.36(2) . ? C40L C41L 1.39(3) . ? C41L C42L 1.38(3) . ? C42L C45L 1.45(3) . ? C42L C43L 1.49(3) . ? C43L C44L 1.47(3) . ? C46L C50L 1.43(3) . ? C47L C55L 1.52(3) . ? C48L C49L 1.37(3) . ? C49L C50L 1.39(3) . ? C50L C51L 1.38(2) . ? C51L C52L 1.37(2) . ? C53L C54L 1.40(3) . ? C54L C55L 1.46(3) . ? C55L C56L 1.26(2) . ? C56L C57L 1.41(2) . ? C60L C61L 1.41(2) . ? C61L C62L 1.41(2) . ? C62L C63L 1.37(2) . ? C62L C65L 1.47(2) . ? C63L C64L 1.38(2) . ? C66L C70L 1.48(2) . ? C67L C75L 1.47(2) . ? C68L C69L 1.35(2) . ? C69L C70L 1.39(2) . ? C70L C71L 1.31(2) . ? C71L C72L 1.40(2) . ? C73L C74L 1.44(2) . ? C74L C75L 1.35(2) . ? C75L C76L 1.49(3) . ? C76L C77L 1.36(3) . ? C80L C81L 1.41(2) . ? C81L C82L 1.40(2) . ? C82L C83L 1.41(2) . ? C82L C85L 1.52(3) . ? C83L C84L 1.32(2) . ? C86L C90L 1.53(3) . ? C87L C95L 1.46(2) . ? C88L C89L 1.36(2) . ? C89L C90L 1.36(2) . ? C90L C91L 1.46(3) . ? C91L C92L 1.32(3) . ? C93L C94L 1.31(2) . ? C94L C95L 1.45(2) . ? C95L C96L 1.30(2) . ? C96L C97L 1.47(2) . ? N50Y C52Y 1.424(16) . ? N50Y C51Y 1.473(15) . ? N50Y C50Y 1.494(15) . ? N51Y C55Y 1.443(16) . ? N51Y C54Y 1.464(15) . ? N51Y C53Y 1.483(16) . ? C52Y C53Y 1.378(18) . ? N10Y C12Y 1.429(17) . ? N10Y C11Y 1.454(16) . ? N10Y C10Y 1.492(15) . ? N11Y C14Y 1.452(16) . ? N11Y C15Y 1.462(16) . ? N11Y C13Y 1.481(16) . ? C12Y C13Y 1.358(18) . ? N30Y C32Y 1.417(17) . ? N30Y C31Y 1.462(16) . ? N30Y C30Y 1.466(15) . ? N31Y C35Y 1.442(16) . ? N31Y C34Y 1.458(15) . ? N31Y C33Y 1.497(16) . ? C32Y C33Y 1.382(18) . ? N40Y C42Y 1.404(18) . ? N40Y C41Y 1.455(16) . ? N40Y C40Y 1.503(16) . ? N41Y C45Y 1.434(16) . ? N41Y C44Y 1.437(16) . ? N41Y C43Y 1.468(17) . ? C42Y C43Y 1.362(19) . ? N60Y C62Y 1.410(17) . ? N60Y C61Y 1.461(15) . ? N60Y C60Y 1.477(15) . ? N61Y C65Y 1.427(16) . ? N61Y C63Y 1.477(17) . ? N61Y C64Y 1.478(16) . ? C62Y C63Y 1.358(18) . ? N20Y C22Y 1.419(19) . ? N20Y C21Y 1.478(16) . ? N20Y C20Y 1.486(16) . ? N21Y C25Y 1.444(17) . ? N21Y C23Y 1.462(16) . ? N21Y C24Y 1.502(16) . ? C22Y C23Y 1.365(19) . ? C10G C11G 1.394(16) . ? C10G C15G 1.447(16) . ? C11G C12G 1.393(16) . ? C12G C13G 1.318(16) . ? C13G C14G 1.443(15) . ? C13G C21G 1.463(16) . ? C14G C15G 1.368(16) . ? C14G C19G 1.447(15) . ? C15G C16G 1.401(16) . ? C16G C17G 1.357(17) . ? C17G C18G 1.380(16) . ? C18G C19G 1.346(16) . ? C19G C20G 1.459(16) . ? C20G C21G 1.379(18) . ? C30G C31G 1.38(2) . ? C30G C35G 1.44(2) . ? C31G C32G 1.38(2) . ? C32G C33G 1.29(2) . ? C33G C34G 1.46(2) . ? C33G C41G 1.46(2) . ? C34G C35G 1.37(2) . ? C34G C39G 1.45(2) . ? C35G C36G 1.38(2) . ? C36G C37G 1.35(2) . ? C37G C38G 1.35(2) . ? C38G C39G 1.35(2) . ? C39G C40G 1.46(2) . ? C40G C41G 1.36(2) . ? C50G C51G 1.38(2) . ? C50G C55G 1.45(2) . ? C51G C52G 1.39(2) . ? C52G C53G 1.28(2) . ? C53G C61G 1.47(2) . ? C53G C54G 1.48(2) . ? C54G C55G 1.37(2) . ? C54G C59G 1.45(2) . ? C55G C56G 1.39(2) . ? C56G C57G 1.35(2) . ? C57G C58G 1.36(2) . ? C58G C59G 1.35(2) . ? C59G C60G 1.46(2) . ? C60G C61G 1.37(2) . ? C20F C21F 1.385(14) . ? C20F C24F 1.393(14) 2_557 ? C20F C23F 2.04(5) 2_557 ? C21F C22F 1.402(15) . ? C21F C25F 1.440(15) . ? C22F C23F 1.384(14) . ? C22F C22F 1.385(10) 2_557 ? C22F C26F 1.81(3) . ? C22F C25F 1.94(4) . ? C23F C24F 1.377(14) . ? C23F C26F 1.442(15) . ? C23F C20F 2.04(5) 2_557 ? C24F C20F 1.393(14) 2_557 ? C25F C26F 1.387(16) . ? C10F C11F 1.391(14) . ? C10F C14F 1.395(14) 2_667 ? C11F C12F 1.405(14) . ? C11F C15F 1.430(15) . ? C12F C12F 1.386(10) 2_667 ? C12F C13F 1.396(15) . ? C12F C16F 1.80(3) . ? C12F C15F 1.93(3) . ? C13F C14F 1.377(14) . ? C13F C16F 1.443(15) . ? C14F C10F 1.395(14) 2_667 ? C15F C16F 1.396(16) . ? N10A O11A 1.172(14) . ? N10A O12A 1.192(14) . ? N10A O13A 1.212(13) . ? N20A O22A 1.211(16) . ? N20A O23A 1.217(16) . ? N20A O21A 1.223(16) . ? N30A O33A 1.239(17) . ? N30A O32A 1.242(16) . ? N30A O31A 1.244(16) . ? N40A O43A 1.205(15) . ? N40A O41A 1.214(14) . ? N40A O42A 1.228(15) . ? O101 O166 1.41(5) . ? O103 O120 1.62(5) . ? O103 O105 1.79(3) . ? O104 O156 1.07(5) . ? O104 O164 1.29(4) . ? O105 O120 1.62(5) . ? O109 O167 1.69(4) . ? O112 O169 1.78(5) . ? O113 O118 1.71(3) . ? O113 O125 1.72(3) . ? O114 O175 1.54(4) . ? O114 O116 1.78(3) . ? O116 O175 1.54(4) . ? O117 O119 1.47(3) . ? O119 O190 1.21(4) . ? O122 O130 1.78(4) . ? O131 O152 1.69(6) . ? O131 O194 1.65(5) . ? O140 O155 1.63(5) . ? O144 O145 1.50(4) . ? O157 O159 1.47(4) . ? O158 O178 1.58(4) . ? O160 O161 0.97(8) . ? O169 O179 1.37(6) . ? O174 O176 1.55(6) 1_455 ? O176 O174 1.55(6) 1_655 ? O177 O180 1.00(8) . ? O179 O205 1.57(6) . ? O191 O212 1.12(9) . ? O200 O209 1.41(5) . ? O200 O215 1.75(5) . ? O204 O208 1.54(8) . ? O206 O238 1.81(10) . ? O209 O215 1.57(6) . ? O231 O235 1.39(5) . ? O232 O237 1.72(7) . ? O233 O237 1.81(7) . ? O234 O236 1.62(7) . ? O240 O241 1.21(10) . ? 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 N25H Pd1X N10X 92.6(6) . . ? N25H Pd1X N85H 88.1(5) . . ? N10X Pd1X N85H 178.2(6) . . ? N25H Pd1X N11X 176.5(6) . . ? N10X Pd1X N11X 86.8(6) . . ? N85H Pd1X N11X 92.4(6) . . ? N20X Pd2X N60H 177.0(6) . . ? N20X Pd2X N84H 92.9(6) . . ? N60H Pd2X N84H 86.0(5) . . ? N20X Pd2X N21X 87.0(7) . . ? N60H Pd2X N21X 93.9(6) . . ? N84H Pd2X N21X 178.8(6) . . ? N40H Pd3X N31X 93.9(7) . . ? N40H Pd3X N80H 87.5(6) . . ? N31X Pd3X N80H 175.2(7) . . ? N40H Pd3X N30X 178.4(7) . . ? N31X Pd3X N30X 84.5(7) . . ? N80H Pd3X N30X 94.1(7) . . ? N24H Pd4X N65H 87.3(5) . . ? N24H Pd4X N40X 178.3(6) . . ? N65H Pd4X N40X 92.0(5) . . ? N24H Pd4X N41X 94.7(5) . . ? N65H Pd4X N41X 178.0(5) . . ? N40X Pd4X N41X 86.1(6) . . ? N20H Pd5X N45H 88.4(5) . . ? N20H Pd5X N50X 179.1(6) . . ? N45H Pd5X N50X 91.7(6) . . ? N20H Pd5X N51X 94.0(5) . . ? N45H Pd5X N51X 177.6(5) . . ? N50X Pd5X N51X 85.9(6) . . ? N44H Pd6X N64H 85.7(5) . . ? N44H Pd6X N60X 179.0(7) . . ? N64H Pd6X N60X 93.8(6) . . ? N44H Pd6X N61X 94.9(7) . . ? N64H Pd6X N61X 177.7(7) . . ? N60X Pd6X N61X 85.5(8) . . ? C20H N20H C24H 120.2(13) . . ? C20H N20H Pd5X 121.0(10) . . ? C24H N20H Pd5X 118.5(10) . . ? C26H N21H C27H 115.3(13) . . ? C27H N22H C25H 115.4(13) . . ? C25H N23H C26H 113.4(14) . . ? C32H N24H C28H 115.5(14) . . ? C32H N24H Pd4X 123.5(11) . . ? C28H N24H Pd4X 120.9(11) . . ? C33H N25H C37H 117.1(14) . . ? C33H N25H Pd1X 121.1(11) . . ? C37H N25H Pd1X 121.8(11) . . ? C44H N40H C40H 117.5(19) . . ? C44H N40H Pd3X 122.5(13) . . ? C40H N40H Pd3X 119.5(14) . . ? C46H N41H C47H 114.7(16) . . ? C47H N42H C45H 115.9(17) . . ? C46H N43H C45H 119.9(16) . . ? C48H N44H C52H 116.5(16) . . ? C48H N44H Pd6X 122.7(12) . . ? C52H N44H Pd6X 120.0(13) . . ? C57H N45H C53H 119.2(14) . . ? C57H N45H Pd5X 119.9(11) . . ? C53H N45H Pd5X 121.0(11) . . ? C64H N60H C60H 118.6(14) . . ? C64H N60H Pd2X 123.0(11) . . ? C60H N60H Pd2X 118.4(11) . . ? C66H N61H C67H 114.5(12) . . ? C67H N62H C65H 114.5(13) . . ? C65H N63H C66H 113.7(13) . . ? C68H N64H C72H 121.4(15) . . ? C68H N64H Pd6X 121.5(11) . . ? C72H N64H Pd6X 116.9(11) . . ? C77H N65H C73H 119.2(13) . . ? C77H N65H Pd4X 118.9(10) . . ? C73H N65H Pd4X 121.1(10) . . ? C84H N80H C80H 117.7(16) . . ? C84H N80H Pd3X 118.4(13) . . ? C80H N80H Pd3X 122.9(14) . . ? C87H N81H C86H 115.2(16) . . ? C85H N82H C87H 113.0(16) . . ? C85H N83H C86H 116.2(15) . . ? C88H N84H C92H 120.7(14) . . ? C88H N84H Pd2X 117.9(12) . . ? C92H N84H Pd2X 119.8(11) . . ? C93H N85H C97H 116.9(14) . . ? C93H N85H Pd1X 123.0(11) . . ? C97H N85H Pd1X 120.0(11) . . ? N20H C20H C21H 120.0(14) . . ? C22H C21H C20H 120.6(15) . . ? C21H C22H C23H 119.0(14) . . ? C21H C22H C25H 124.2(14) . . ? C23H C22H C25H 116.8(13) . . ? C22H C23H C24H 118.0(15) . . ? N20H C24H C23H 121.7(15) . . ? N23H C25H N22H 124.7(14) . . ? N23H C25H C22H 118.7(14) . . ? N22H C25H C22H 116.4(13) . . ? N21H C26H N23H 127.5(15) . . ? N21H C26H C30H 115.0(14) . . ? N23H C26H C30H 117.4(14) . . ? N22H C27H N21H 123.5(14) . . ? N22H C27H C35H 117.6(14) . . ? N21H C27H C35H 118.8(14) . . ? C29H C28H N24H 123.8(16) . . ? C28H C29H C30H 116.2(15) . . ? C31H C30H C29H 122.0(14) . . ? C31H C30H C26H 120.4(14) . . ? C29H C30H C26H 117.3(14) . . ? C30H C31H C32H 117.8(16) . . ? N24H C32H C31H 124.6(16) . . ? C34H C33H N25H 122.0(17) . . ? C33H C34H C35H 123.3(16) . . ? C36H C35H C34H 113.0(15) . . ? C36H C35H C27H 124.8(15) . . ? C34H C35H C27H 122.2(14) . . ? C35H C36H C37H 123.0(17) . . ? N25H C37H C36H 121.2(16) . . ? N40H C40H C41H 120.9(19) . . ? C42H C41H C40H 121.9(19) . . ? C41H C42H C45H 120.6(18) . . ? C41H C42H C43H 116.3(18) . . ? C45H C42H C43H 123.0(18) . . ? C44H C43H C42H 119(2) . . ? N40H C44H C43H 125(2) . . ? N42H C45H N43H 119.9(18) . . ? N42H C45H C42H 120.4(19) . . ? N43H C45H C42H 119.6(19) . . ? N43H C46H N41H 122.5(17) . . ? N43H C46H C50H 117.9(18) . . ? N41H C46H C50H 119.6(18) . . ? N42H C47H N41H 126.9(17) . . ? N42H C47H C55H 118.2(18) . . ? N41H C47H C55H 114.9(17) . . ? N44H C48H C49H 125.4(19) . . ? C48H C49H C50H 117.3(18) . . ? C51H C50H C49H 117.0(18) . . ? C51H C50H C46H 121.3(18) . . ? C49H C50H C46H 121.7(18) . . ? C52H C51H C50H 121.1(18) . . ? N44H C52H C51H 122.1(17) . . ? C54H C53H N45H 124.2(18) . . ? C53H C54H C55H 117.5(18) . . ? C54H C55H C56H 118.7(17) . . ? C54H C55H C47H 122.7(17) . . ? C56H C55H C47H 118.5(16) . . ? C57H C56H C55H 120.5(17) . . ? N45H C57H C56H 119.8(17) . . ? N60H C60H C61H 123.2(16) . . ? C62H C61H C60H 118.0(15) . . ? C61H C62H C63H 119.7(15) . . ? C61H C62H C65H 120.9(14) . . ? C63H C62H C65H 119.4(14) . . ? C62H C63H C64H 118.1(16) . . ? N60H C64H C63H 122.3(16) . . ? N63H C65H N62H 126.1(14) . . ? N63H C65H C62H 115.0(14) . . ? N62H C65H C62H 118.8(14) . . ? N61H C66H N63H 125.6(14) . . ? N61H C66H C70H 118.6(13) . . ? N63H C66H C70H 115.7(13) . . ? N62H C67H N61H 125.6(13) . . ? N62H C67H C75H 117.1(14) . . ? N61H C67H C75H 117.3(13) . . ? N64H C68H C69H 120.6(16) . . ? C70H C69H C68H 119.2(15) . . ? C69H C70H C71H 118.7(15) . . ? C69H C70H C66H 120.8(13) . . ? C71H C70H C66H 120.5(13) . . ? C70H C71H C72H 121.0(16) . . ? N64H C72H C71H 119.1(16) . . ? C74H C73H N65H 121.5(15) . . ? C73H C74H C75H 122.6(16) . . ? C74H C75H C76H 113.9(15) . . ? C74H C75H C67H 123.9(14) . . ? C76H C75H C67H 122.2(15) . . ? C77H C76H C75H 123.6(16) . . ? N65H C77H C76H 119.0(15) . . ? N80H C80H C81H 125.5(19) . . ? C80H C81H C82H 116.5(18) . . ? C81H C82H C83H 117.7(17) . . ? C81H C82H C85H 122.5(17) . . ? C83H C82H C85H 119.7(17) . . ? C84H C83H C82H 120.1(18) . . ? N80H C84H C83H 122.4(18) . . ? N83H C85H N82H 125.6(18) . . ? N83H C85H C82H 117.0(17) . . ? N82H C85H C82H 117.4(17) . . ? N81H C86H N83H 123.8(16) . . ? N81H C86H C90H 120.4(17) . . ? N83H C86H C90H 115.8(16) . . ? N81H C87H N82H 126.1(17) . . ? N81H C87H C95H 116.8(17) . . ? N82H C87H C95H 117.0(16) . . ? N84H C88H C89H 119.5(16) . . ? C90H C89H C88H 119.2(16) . . ? C91H C90H C89H 116.8(16) . . ? C91H C90H C86H 125.3(16) . . ? C89H C90H C86H 117.9(15) . . ? C92H C91H C90H 123.5(19) . . ? C91H C92H N84H 119.9(17) . . ? N85H C93H C94H 124.5(17) . . ? C93H C94H C95H 117.1(17) . . ? C96H C95H C94H 116.7(16) . . ? C96H C95H C87H 123.2(17) . . ? C94H C95H C87H 120.0(16) . . ? C97H C96H C95H 122.0(17) . . ? C96H C97H N85H 122.7(17) . . ? C11X N10X C10X 104.7(18) . . ? C11X N10X C12X 112.5(18) . . ? C10X N10X C12X 110.7(18) . . ? C11X N10X Pd1X 112.8(14) . . ? C10X N10X Pd1X 111.9(14) . . ? C12X N10X Pd1X 104.4(13) . . ? C14X N11X C13X 108(2) . . ? C14X N11X C15X 107.6(18) . . ? C13X N11X C15X 107(2) . . ? C14X N11X Pd1X 113.9(14) . . ? C13X N11X Pd1X 104.5(19) . . ? C15X N11X Pd1X 116.0(14) . . ? C21X N20X C20X 109.2(18) . . ? C21X N20X C22X 109(2) . . ? C20X N20X C22X 104(2) . . ? C21X N20X Pd2X 113.7(16) . . ? C20X N20X Pd2X 115.6(14) . . ? C22X N20X Pd2X 104.1(18) . . ? C24X N21X C25X 103.0(18) . . ? C24X N21X C23X 110(2) . . ? C25X N21X C23X 119(2) . . ? C24X N21X Pd2X 113.5(14) . . ? C25X N21X Pd2X 115.5(15) . . ? C23X N21X Pd2X 96.3(17) . . ? C31X N30X C32X 110.6(19) . . ? C31X N30X C30X 108(2) . . ? C32X N30X C30X 108.8(19) . . ? C31X N30X Pd3X 109.2(14) . . ? C32X N30X Pd3X 109.4(15) . . ? C30X N30X Pd3X 110.8(15) . . ? C34X N31X C35X 99(3) . . ? C34X N31X C33X 128(3) . . ? C35X N31X C33X 110(2) . . ? C34X N31X Pd3X 106(2) . . ? C35X N31X Pd3X 112.3(13) . . ? C33X N31X Pd3X 101.3(17) . . ? C40X N40X C41X 112.2(17) . . ? C40X N40X C42X 99.8(18) . . ? C41X N40X C42X 115.5(18) . . ? C40X N40X Pd4X 112.0(13) . . ? C41X N40X Pd4X 113.4(13) . . ? C42X N40X Pd4X 102.9(14) . . ? C43X N41X C44X 108(2) . . ? C43X N41X C45X 112.3(19) . . ? C44X N41X C45X 106.2(17) . . ? C43X N41X Pd4X 110.1(15) . . ? C44X N41X Pd4X 109.4(13) . . ? C45X N41X Pd4X 110.9(13) . . ? C51X N50X C50X 110.2(19) . . ? C51X N50X C52X 113(2) . . ? C50X N50X C52X 106(2) . . ? C51X N50X Pd5X 118.9(14) . . ? C50X N50X Pd5X 101.8(15) . . ? C52X N50X Pd5X 105.6(17) . . ? C55X N51X C54X 109.9(15) . . ? C55X N51X C53X 114.9(15) . . ? C54X N51X C53X 108.6(15) . . ? C55X N51X Pd5X 108.9(11) . . ? C54X N51X Pd5X 107.9(12) . . ? C53X N51X Pd5X 106.4(11) . . ? C60X N60X C61X 109(2) . . ? C60X N60X C62X 116(2) . . ? C61X N60X C62X 110(2) . . ? C60X N60X Pd6X 115.4(15) . . ? C61X N60X Pd6X 103.0(15) . . ? C62X N60X Pd6X 103.2(15) . . ? C63X N61X C65X 125(2) . . ? C63X N61X C64X 100(2) . . ? C65X N61X C64X 113(2) . . ? C63X N61X Pd6X 101.9(18) . . ? C65X N61X Pd6X 107.0(17) . . ? C64X N61X Pd6X 109.8(15) . . ? C13X C12X N10X 122(3) . . ? C12X C13X N11X 122(4) . . ? C23X C22X N20X 112(4) . . ? C22X C23X N21X 128(4) . . ? C33X C32X N30X 108(3) . . ? C32X C33X N31X 128(3) . . ? C43X C42X N40X 122(3) . . ? C42X C43X N41X 118(3) . . ? C53X C52X N50X 116(3) . . ? C52X C53X N51X 125(3) . . ? C63X C62X N60X 106(3) . . ? C62X C63X N61X 115(3) . . ? N85L Pd1Y N65L 86.3(5) . . ? N85L Pd1Y N11Y 178.6(6) . . ? N65L Pd1Y N11Y 95.1(6) . . ? N85L Pd1Y N10Y 94.3(6) . . ? N65L Pd1Y N10Y 179.2(6) . . ? N11Y Pd1Y N10Y 84.3(6) . . ? N24L Pd2Y N40L 86.7(6) . . ? N24L Pd2Y N21Y 94.6(6) . . ? N40L Pd2Y N21Y 178.3(6) . . ? N24L Pd2Y N20Y 178.4(7) . . ? N40L Pd2Y N20Y 92.3(7) . . ? N21Y Pd2Y N20Y 86.4(7) . . ? N25L Pd3Y N30Y 93.6(6) . . ? N25L Pd3Y N31Y 175.4(6) . . ? N30Y Pd3Y N31Y 85.9(5) . . ? N25L Pd3Y N84L 85.1(6) . . ? N30Y Pd3Y N84L 177.3(6) . . ? N31Y Pd3Y N84L 95.1(6) . . ? N80L Pd4Y N40Y 95.3(6) . . ? N80L Pd4Y N45L 86.3(6) . . ? N40Y Pd4Y N45L 178.3(7) . . ? N80L Pd4Y N41Y 176.2(7) . . ? N40Y Pd4Y N41Y 85.7(6) . . ? N45L Pd4Y N41Y 92.6(6) . . ? N60L Pd5Y N20L 85.2(5) . . ? N60L Pd5Y N50Y 178.8(5) . . ? N20L Pd5Y N50Y 94.7(5) . . ? N60L Pd5Y N51Y 94.3(5) . . ? N20L Pd5Y N51Y 179.2(5) . . ? N50Y Pd5Y N51Y 85.9(5) . . ? N44L Pd6Y N64L 89.2(6) . . ? N44L Pd6Y N60Y 178.0(6) . . ? N64L Pd6Y N60Y 92.7(6) . . ? N44L Pd6Y N61Y 92.4(6) . . ? N64L Pd6Y N61Y 178.2(7) . . ? N60Y Pd6Y N61Y 85.7(6) . . ? C20L N20L C24L 120.5(14) . . ? C20L N20L Pd5Y 120.2(11) . . ? C24L N20L Pd5Y 119.2(10) . . ? C27L N21L C26L 113.4(15) . . ? C27L N22L C25L 115.3(16) . . ? C26L N23L C25L 115.9(15) . . ? C28L N24L C32L 115.9(15) . . ? C28L N24L Pd2Y 122.2(12) . . ? C32L N24L Pd2Y 121.3(12) . . ? C33L N25L C37L 115.8(18) . . ? C33L N25L Pd3Y 118.4(13) . . ? C37L N25L Pd3Y 125.6(13) . . ? C44L N40L C40L 119.1(17) . . ? C44L N40L Pd2Y 120.3(13) . . ? C40L N40L Pd2Y 119.1(13) . . ? C47L N41L C46L 113.8(17) . . ? C47L N42L C45L 111.0(17) . . ? C46L N43L C45L 112.2(16) . . ? C48L N44L C52L 119.4(18) . . ? C48L N44L Pd6Y 119.9(13) . . ? C52L N44L Pd6Y 120.2(14) . . ? C57L N45L C53L 120.0(18) . . ? C57L N45L Pd4Y 118.7(14) . . ? C53L N45L Pd4Y 120.7(14) . . ? C64L N60L C60L 119.5(15) . . ? C64L N60L Pd5Y 122.0(11) . . ? C60L N60L Pd5Y 118.2(11) . . ? C67L N61L C66L 112.4(15) . . ? C67L N62L C65L 113.0(15) . . ? C66L N63L C65L 116.6(16) . . ? C72L N64L C68L 115.6(18) . . ? C72L N64L Pd6Y 121.4(14) . . ? C68L N64L Pd6Y 122.0(13) . . ? C77L N65L C73L 120.2(15) . . ? C77L N65L Pd1Y 118.1(12) . . ? C73L N65L Pd1Y 121.7(11) . . ? C80L N80L C84L 117.4(17) . . ? C80L N80L Pd4Y 120.1(13) . . ? C84L N80L Pd4Y 122.1(13) . . ? C87L N81L C86L 112.4(17) . . ? C85L N82L C87L 116.0(18) . . ? C86L N83L C85L 110.1(17) . . ? C88L N84L C92L 118.4(18) . . ? C88L N84L Pd3Y 120.4(14) . . ? C92L N84L Pd3Y 121.0(15) . . ? C97L N85L C93L 118.3(15) . . ? C97L N85L Pd1Y 119.0(12) . . ? C93L N85L Pd1Y 122.7(11) . . ? N20L C20L C21L 121.1(16) . . ? C22L C21L C20L 120.2(17) . . ? C21L C22L C23L 116.0(16) . . ? C21L C22L C25L 124.5(16) . . ? C23L C22L C25L 119.5(16) . . ? C24L C23L C22L 119.5(18) . . ? C23L C24L N20L 122.6(17) . . ? N22L C25L N23L 124.7(16) . . ? N22L C25L C22L 115.6(16) . . ? N23L C25L C22L 119.5(16) . . ? N23L C26L N21L 126.8(17) . . ? N23L C26L C30L 121.5(17) . . ? N21L C26L C30L 111.6(16) . . ? N22L C27L N21L 123.7(17) . . ? N22L C27L C35L 119.2(18) . . ? N21L C27L C35L 117.0(18) . . ? N24L C28L C29L 122.4(17) . . ? C28L C29L C30L 120.7(17) . . ? C31L C30L C29L 117.8(17) . . ? C31L C30L C26L 121.7(17) . . ? C29L C30L C26L 119.2(17) . . ? C32L C31L C30L 118.8(18) . . ? C31L C32L N24L 124.2(18) . . ? N25L C33L C34L 124(2) . . ? C35L C34L C33L 118(2) . . ? C36L C35L C34L 116.2(18) . . ? C36L C35L C27L 124.9(18) . . ? C34L C35L C27L 118.9(19) . . ? C35L C36L C37L 119.9(18) . . ? N25L C37L C36L 125.2(18) . . ? N40L C40L C41L 123.9(19) . . ? C42L C41L C40L 120(2) . . ? C41L C42L C45L 124(2) . . ? C41L C42L C43L 116(2) . . ? C45L C42L C43L 120(2) . . ? C44L C43L C42L 115.9(19) . . ? N40L C44L C43L 124(2) . . ? N43L C45L N42L 129.0(19) . . ? N43L C45L C42L 115.9(19) . . ? N42L C45L C42L 115.1(19) . . ? N43L C46L N41L 124.2(18) . . ? N43L C46L C50L 118.9(19) . . ? N41L C46L C50L 116.8(19) . . ? N41L C47L N42L 129.5(19) . . ? N41L C47L C55L 117.2(19) . . ? N42L C47L C55L 113.1(18) . . ? N44L C48L C49L 121(2) . . ? C48L C49L C50L 122(2) . . ? C51L C50L C49L 112.3(19) . . ? C51L C50L C46L 126(2) . . ? C49L C50L C46L 122(2) . . ? C52L C51L C50L 125(2) . . ? N44L C52L C51L 119(2) . . ? N45L C53L C54L 127(2) . . ? C53L C54L C55L 109.9(19) . . ? C56L C55L C54L 122(2) . . ? C56L C55L C47L 124(2) . . ? C54L C55L C47L 113.9(17) . . ? C55L C56L C57L 119(2) . . ? N45L C57L C56L 121.7(19) . . ? N60L C60L C61L 122.2(18) . . ? C60L C61L C62L 116.7(18) . . ? C63L C62L C61L 119.3(16) . . ? C63L C62L C65L 123.0(15) . . ? C61L C62L C65L 117.3(16) . . ? C62L C63L C64L 119.3(16) . . ? N60L C64L C63L 123.0(16) . . ? N63L C65L N62L 125.6(16) . . ? N63L C65L C62L 117.4(16) . . ? N62L C65L C62L 117.0(15) . . ? N63L C66L N61L 124.7(18) . . ? N63L C66L C70L 121.0(19) . . ? N61L C66L C70L 114.2(18) . . ? N62L C67L N61L 127.6(17) . . ? N62L C67L C75L 118.2(16) . . ? N61L C67L C75L 114.1(16) . . ? N64L C68L C69L 123(2) . . ? C68L C69L C70L 121(2) . . ? C71L C70L C69L 115.6(18) . . ? C71L C70L C66L 120.1(18) . . ? C69L C70L C66L 124.3(18) . . ? C70L C71L C72L 121.6(19) . . ? N64L C72L C71L 123(2) . . ? N65L C73L C74L 122.1(16) . . ? C75L C74L C73L 118.0(18) . . ? C74L C75L C67L 119.7(17) . . ? C74L C75L C76L 119.0(18) . . ? C67L C75L C76L 121.4(17) . . ? C77L C76L C75L 116(2) . . ? N65L C77L C76L 124(2) . . ? N80L C80L C81L 123(2) . . ? C82L C81L C80L 119(2) . . ? C81L C82L C83L 115.2(18) . . ? C81L C82L C85L 122.3(19) . . ? C83L C82L C85L 122.4(18) . . ? C84L C83L C82L 121.1(18) . . ? C83L C84L N80L 124.2(18) . . ? N82L C85L N83L 128(2) . . ? N82L C85L C82L 118(2) . . ? N83L C85L C82L 113.2(19) . . ? N83L C86L N81L 129.1(19) . . ? N83L C86L C90L 117.1(18) . . ? N81L C86L C90L 113.7(18) . . ? N81L C87L N82L 124.1(19) . . ? N81L C87L C95L 117.5(19) . . ? N82L C87L C95L 118.3(19) . . ? N84L C88L C89L 122.4(19) . . ? C90L C89L C88L 118(2) . . ? C89L C90L C91L 122(2) . . ? C89L C90L C86L 122.7(19) . . ? C91L C90L C86L 114.9(18) . . ? C92L C91L C90L 113(2) . . ? C91L C92L N84L 126(2) . . ? C94L C93L N85L 125.5(18) . . ? C93L C94L C95L 118.5(18) . . ? C96L C95L C94L 117.4(18) . . ? C96L C95L C87L 121.5(19) . . ? C94L C95L C87L 121.0(17) . . ? C95L C96L C97L 121(2) . . ? N85L C97L C96L 118.8(18) . . ? C52Y N50Y C51Y 106.8(13) . . ? C52Y N50Y C50Y 112.0(14) . . ? C51Y N50Y C50Y 105.8(13) . . ? C52Y N50Y Pd5Y 106.3(11) . . ? C51Y N50Y Pd5Y 114.6(12) . . ? C50Y N50Y Pd5Y 111.4(12) . . ? C55Y N51Y C54Y 110.2(15) . . ? C55Y N51Y C53Y 108.0(15) . . ? C54Y N51Y C53Y 115.8(15) . . ? C55Y N51Y Pd5Y 109.8(14) . . ? C54Y N51Y Pd5Y 109.4(13) . . ? C53Y N51Y Pd5Y 103.4(10) . . ? C53Y C52Y N50Y 114.7(16) . . ? C52Y C53Y N51Y 118.7(17) . . ? C12Y N10Y C11Y 106.2(15) . . ? C12Y N10Y C10Y 110.4(15) . . ? C11Y N10Y C10Y 107.1(14) . . ? C12Y N10Y Pd1Y 108.5(12) . . ? C11Y N10Y Pd1Y 111.8(13) . . ? C10Y N10Y Pd1Y 112.7(13) . . ? C14Y N11Y C15Y 102.9(15) . . ? C14Y N11Y C13Y 114.0(15) . . ? C15Y N11Y C13Y 108.4(15) . . ? C14Y N11Y Pd1Y 114.2(14) . . ? C15Y N11Y Pd1Y 111.2(14) . . ? C13Y N11Y Pd1Y 106.2(10) . . ? C13Y C12Y N10Y 114.3(17) . . ? C12Y C13Y N11Y 116.0(17) . . ? C32Y N30Y C31Y 108.1(15) . . ? C32Y N30Y C30Y 114.7(16) . . ? C31Y N30Y C30Y 105.5(14) . . ? C32Y N30Y Pd3Y 104.7(12) . . ? C31Y N30Y Pd3Y 114.0(14) . . ? C30Y N30Y Pd3Y 110.1(12) . . ? C35Y N31Y C34Y 110.1(15) . . ? C35Y N31Y C33Y 107.1(14) . . ? C34Y N31Y C33Y 111.6(14) . . ? C35Y N31Y Pd3Y 112.1(13) . . ? C34Y N31Y Pd3Y 111.5(13) . . ? C33Y N31Y Pd3Y 104.3(10) . . ? C33Y C32Y N30Y 113.9(18) . . ? C32Y C33Y N31Y 111.8(16) . . ? C42Y N40Y C41Y 109.2(18) . . ? C42Y N40Y C40Y 113.5(17) . . ? C41Y N40Y C40Y 106.4(15) . . ? C42Y N40Y Pd4Y 104.9(14) . . ? C41Y N40Y Pd4Y 109.5(16) . . ? C40Y N40Y Pd4Y 113.2(14) . . ? C45Y N41Y C44Y 107.4(16) . . ? C45Y N41Y C43Y 105.5(16) . . ? C44Y N41Y C43Y 115.1(17) . . ? C45Y N41Y Pd4Y 112.6(16) . . ? C44Y N41Y Pd4Y 112.2(15) . . ? C43Y N41Y Pd4Y 103.9(12) . . ? C43Y C42Y N40Y 118(2) . . ? C42Y C43Y N41Y 114.2(19) . . ? C62Y N60Y C61Y 107.4(15) . . ? C62Y N60Y C60Y 111.5(16) . . ? C61Y N60Y C60Y 108.2(14) . . ? C62Y N60Y Pd6Y 107.4(12) . . ? C61Y N60Y Pd6Y 111.9(12) . . ? C60Y N60Y Pd6Y 110.5(12) . . ? C65Y N61Y C63Y 106.6(16) . . ? C65Y N61Y C64Y 104.6(15) . . ? C63Y N61Y C64Y 115.2(16) . . ? C65Y N61Y Pd6Y 111.4(16) . . ? C63Y N61Y Pd6Y 106.3(11) . . ? C64Y N61Y Pd6Y 112.7(15) . . ? C63Y C62Y N60Y 120.9(19) . . ? C62Y C63Y N61Y 118.4(18) . . ? C22Y N20Y C21Y 108.1(19) . . ? C22Y N20Y C20Y 108.5(18) . . ? C21Y N20Y C20Y 107.9(15) . . ? C22Y N20Y Pd2Y 107.8(14) . . ? C21Y N20Y Pd2Y 113.7(15) . . ? C20Y N20Y Pd2Y 110.8(16) . . ? C25Y N21Y C23Y 107.4(16) . . ? C25Y N21Y C24Y 104.1(15) . . ? C23Y N21Y C24Y 112.9(16) . . ? C25Y N21Y Pd2Y 114.0(16) . . ? C23Y N21Y Pd2Y 107.1(11) . . ? C24Y N21Y Pd2Y 111.4(14) . . ? C23Y C22Y N20Y 120(2) . . ? C22Y C23Y N21Y 118.8(19) . . ? C11G C10G C15G 120.7(17) . . ? C12G C11G C10G 115.6(18) . . ? C13G C12G C11G 131(2) . . ? C12G C13G C14G 110.2(16) . . ? C12G C13G C21G 141(2) . . ? C14G C13G C21G 108.4(18) . . ? C15G C14G C13G 127.5(13) . . ? C15G C14G C19G 126.3(13) . . ? C13G C14G C19G 106(2) . . ? C14G C15G C16G 119.4(16) . . ? C14G C15G C10G 115.2(15) . . ? C16G C15G C10G 125(3) . . ? C17G C16G C15G 116(2) . . ? C16G C17G C18G 121(2) . . ? C19G C18G C17G 128(2) . . ? C18G C19G C14G 108.5(16) . . ? C18G C19G C20G 143(2) . . ? C14G C19G C20G 108.1(18) . . ? C21G C20G C19G 108.9(11) . . ? C20G C21G C13G 108.3(11) . . ? C31G C30G C35G 118(2) . . ? C32G C31G C30G 117(3) . . ? C33G C32G C31G 135(3) . . ? C32G C33G C34G 106(2) . . ? C32G C33G C41G 145(3) . . ? C34G C33G C41G 109(2) . . ? C35G C34G C39G 126(2) . . ? C35G C34G C33G 129(2) . . ? C39G C34G C33G 105(2) . . ? C34G C35G C36G 119(2) . . ? C34G C35G C30G 116(2) . . ? C36G C35G C30G 125(3) . . ? C37G C36G C35G 115(3) . . ? C36G C37G C38G 125(3) . . ? C39G C38G C37G 124(3) . . ? C38G C39G C34G 110(2) . . ? C38G C39G C40G 142(2) . . ? C34G C39G C40G 108(2) . . ? C41G C40G C39G 110(2) . . ? C40G C41G C33G 107(2) . . ? C51G C50G C55G 119(2) . . ? C50G C51G C52G 117(2) . . ? C53G C52G C51G 135(3) . . ? C52G C53G C61G 146(2) . . ? C52G C53G C54G 105(2) . . ? C61G C53G C54G 109(2) . . ? C55G C54G C59G 124.3(18) . . ? C55G C54G C53G 130.3(19) . . ? C59G C54G C53G 105(2) . . ? C54G C55G C56G 118(2) . . ? C54G C55G C50G 114(2) . . ? C56G C55G C50G 127(2) . . ? C57G C56G C55G 118(2) . . ? C56G C57G C58G 123(2) . . ? C59G C58G C57G 123(2) . . ? C58G C59G C54G 113.1(19) . . ? C58G C59G C60G 140(2) . . ? C54G C59G C60G 106.4(19) . . ? C61G C60G C59G 112.9(19) . . ? C60G C61G C53G 105.6(18) . . ? C21F C20F C24F 122(3) . 2_557 ? C21F C20F C23F 81(2) . 2_557 ? C24F C20F C23F 42.3(15) 2_557 2_557 ? C20F C21F C22F 140(2) . . ? C20F C21F C25F 134.1(16) . . ? C22F C21F C25F 86.3(19) . . ? C23F C22F C22F 120(3) . 2_557 ? C23F C22F C21F 142.4(17) . . ? C22F C22F C21F 98(3) 2_557 . ? C23F C22F C26F 51.6(10) . . ? C22F C22F C26F 171(3) 2_557 . ? C21F C22F C26F 90.8(15) . . ? C23F C22F C25F 94.8(13) . . ? C22F C22F C25F 146(3) 2_557 . ? C21F C22F C25F 47.7(10) . . ? C26F C22F C25F 43.2(7) . . ? C24F C23F C22F 143(2) . . ? C24F C23F C26F 134.6(18) . . ? C22F C23F C26F 79.6(18) . . ? C24F C23F C20F 42.9(16) . 2_557 ? C22F C23F C20F 102(2) . 2_557 ? C26F C23F C20F 176(3) . 2_557 ? C23F C24F C20F 95(3) . 2_557 ? C26F C25F C21F 109(3) . . ? C26F C25F C22F 63(2) . . ? C21F C25F C22F 46.0(11) . . ? C25F C26F C23F 122(3) . . ? C25F C26F C22F 74(2) . . ? C23F C26F C22F 48.8(10) . . ? C11F C10F C14F 106(3) . 2_667 ? C10F C11F C12F 141(2) . . ? C10F C11F C15F 133.6(16) . . ? C12F C11F C15F 85.8(18) . . ? C12F C12F C13F 103(3) 2_667 . ? C12F C12F C11F 113(3) 2_667 . ? C13F C12F C11F 143.0(17) . . ? C12F C12F C16F 155(3) 2_667 . ? C13F C12F C16F 51.9(10) . . ? C11F C12F C16F 91.4(14) . . ? C12F C12F C15F 161(3) 2_667 . ? C13F C12F C15F 95.6(13) . . ? C11F C12F C15F 47.7(10) . . ? C16F C12F C15F 43.8(7) . . ? C14F C13F C12F 144(2) . . ? C14F C13F C16F 134.6(19) . . ? C12F C13F C16F 78.6(17) . . ? C13F C14F C10F 110(3) . 2_667 ? C16F C15F C11F 110(3) . . ? C16F C15F C12F 63(2) . . ? C11F C15F C12F 46.6(10) . . ? C15F C16F C13F 123(3) . . ? C15F C16F C12F 73(2) . . ? C13F C16F C12F 49.5(10) . . ? O11A N10A O12A 121.1(13) . . ? O11A N10A O13A 120.9(13) . . ? O12A N10A O13A 117.6(13) . . ? O22A N20A O23A 114(3) . . ? O22A N20A O21A 118(3) . . ? O23A N20A O21A 125(3) . . ? O33A N30A O32A 105(3) . . ? O33A N30A O31A 114(3) . . ? O32A N30A O31A 118(3) . . ? O43A N40A O41A 122(2) . . ? O43A N40A O42A 119(2) . . ? O41A N40A O42A 115(2) . . ? O120 O103 O105 56.4(18) . . ? O156 O104 O164 137(5) . . ? O120 O105 O103 56.6(18) . . ? O118 O113 O125 70.8(16) . . ? O175 O114 O116 54.8(17) . . ? O175 O116 O114 54.6(17) . . ? O190 O119 O117 86(3) . . ? O103 O120 O105 67(2) . . ? O152 O131 O194 66(3) . . ? O179 O169 O112 163(4) . . ? O114 O175 O116 71(2) . . ? O169 O179 O205 136(5) . . ? O209 O200 O215 58(3) . . ? O200 O209 O215 72(3) . . ? O209 O215 O200 50(3) . . ? O232 O237 O233 67(3) . . ? _diffrn_measured_fraction_theta_max 0.898 _diffrn_reflns_theta_full 24.45 _diffrn_measured_fraction_theta_full 0.898 _refine_diff_density_max 1.326 _refine_diff_density_min -0.981 _refine_diff_density_rms 0.190