# Supplementary Material (ESI) for Chemical Communications # This journal is (c) 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 ; Networking a Hollow Cage via Guest Coordination ; _ccdc_publ_extra_info 'large structure' loop_ _publ_author_name 'Yasuhiro Kobayashi' 'Masaki Kawano' 'Makoto Fujita' data_1(2.3) _database_code_depnum_ccdc_archive 'CCDC 618992' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C125.96 H144 Mn0.64 N47.38 O66.58 Pd6' _chemical_formula_weight 4060.63 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' Mn Mn 0.3368 0.7283 '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 monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 46.536(2) _cell_length_b 27.0974(13) _cell_length_c 37.7805(18) _cell_angle_alpha 90.00 _cell_angle_beta 101.4870(10) _cell_angle_gamma 90.00 _cell_volume 46687(4) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 8937 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 29.9 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.155 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16449 _exptl_absorpt_coefficient_mu 0.561 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8000 _exptl_absorpt_correction_T_max 0.9721 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker SMART CCD area detector system' _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 473790 _diffrn_reflns_av_R_equivalents 0.2675 _diffrn_reflns_av_sigmaI/netI 0.1931 _diffrn_reflns_limit_h_min -65 _diffrn_reflns_limit_h_max 65 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 0.87 _diffrn_reflns_theta_max 30.05 _reflns_number_total 68052 _reflns_number_gt 23994 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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. Several restraints (SADI, FLAT, SIMU) were used for severely disordered molecules. The Cp rings were refined with constraints (EADP) as a rigid body. The Mn complexes were disordered at two positions. There were many disordered water and nitrate ions, leading to relatively high R factor. ; _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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 68052 _refine_ls_number_parameters 1914 _refine_ls_number_restraints 709 _refine_ls_R_factor_all 0.3010 _refine_ls_R_factor_gt 0.1374 _refine_ls_wR_factor_ref 0.4454 _refine_ls_wR_factor_gt 0.3803 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.157 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 C10F C 0.4173(9) 0.8676(16) 0.8476(14) 0.061(13) Uiso 0.214(4) 1 d PD . . C10G C 0.3210(7) 0.7683(12) 0.8487(11) 0.038(9) Uiso 0.214(4) 1 d PD . . C11G C 0.3484(4) 0.7989(7) 0.8603(7) 0.104(5) Uiso 0.427(9) 1 d PGD A 1 C12G C 0.3599(5) 0.8180(9) 0.8954(6) 0.104(5) Uiso 0.427(9) 1 d PGD A 1 C13G C 0.3860(5) 0.8451(8) 0.8938(6) 0.104(5) Uiso 0.427(9) 1 d PGD A 1 C14G C 0.3906(4) 0.8428(9) 0.8578(7) 0.104(5) Uiso 0.427(9) 1 d PGD A 1 C15G C 0.3674(6) 0.8143(9) 0.8370(5) 0.104(5) Uiso 0.427(9) 1 d PGD A 1 Mn1G Mn 0.35238(13) 0.8763(2) 0.85869(19) 0.0607(9) Uani 0.427(9) 1 d PD . . C16G C 0.3153(4) 0.8713(8) 0.8335(6) 0.28(5) Uiso 0.427(9) 1 d PD A 1 O16G O 0.2912(4) 0.8686(14) 0.8177(9) 0.19(2) Uiso 0.427(9) 1 d PD A 1 C17G C 0.3444(3) 0.9199(8) 0.8922(5) 0.078(9) Uiso 0.427(9) 1 d PD A 1 O17G O 0.3390(4) 0.9478(6) 0.9133(4) 0.076(6) Uiso 0.427(9) 1 d PD A 1 C18G C 0.3665(8) 0.9207(11) 0.8307(8) 0.23(4) Uiso 0.427(9) 1 d PD A 1 O18G O 0.3781(6) 0.9559(8) 0.8219(7) 0.092(9) Uiso 0.427(9) 1 d PD A 1 C10H C 0.4117(11) 0.837(3) 0.9054(17) 0.104(5) Uiso 0.0108(5) 1 d PD A 2 C11H C 0.3324(7) 0.8673(15) 0.9040(8) 0.104(5) Uiso 0.216(9) 1 d PGD A 2 C12H C 0.3555(9) 0.8327(11) 0.9052(8) 0.104(5) Uiso 0.216(9) 1 d PGD A 2 C13H C 0.3816(6) 0.8595(14) 0.9045(8) 0.104(5) Uiso 0.216(9) 1 d PGD A 2 C14H C 0.3747(7) 0.9105(12) 0.9028(9) 0.104(5) Uiso 0.216(9) 1 d PGD A 2 C15H C 0.3442(8) 0.9154(12) 0.9025(9) 0.104(5) Uiso 0.216(9) 1 d PGD A 2 Mn1H Mn 0.3523(2) 0.8761(4) 0.8586(3) 0.0607(9) Uani 0.216(9) 1 d PD A 2 C16H C 0.3140(3) 0.8783(6) 0.8368(4) 0.010(6) Uiso 0.216(9) 1 d PD A 2 O16H O 0.2895(3) 0.8808(9) 0.8228(5) 0.021(5) Uiso 0.216(9) 1 d PD A 2 C17H C 0.3657(4) 0.8253(8) 0.8353(6) 0.043(11) Uiso 0.216(9) 1 d PD A 2 O17H O 0.3737(6) 0.7897(8) 0.8230(7) 0.052(9) Uiso 0.216(9) 1 d PD A 2 C18H C 0.3664(4) 0.9284(8) 0.8370(7) 0.017(7) Uiso 0.216(9) 1 d PD A 2 O18H O 0.3672(7) 0.9642(8) 0.8198(7) 0.038(8) Uiso 0.216(9) 1 d PD A 2 N1T N 0.2750(3) 0.6943(4) 0.7536(4) 0.185(11) Uiso 0.688(6) 1 d PGU B 1 C1T C 0.2618(3) 0.7375(4) 0.7563(4) 0.203(15) Uiso 0.688(6) 1 d PGU B 1 C2T C 0.2752(2) 0.7834(4) 0.7550(3) 0.161(11) Uiso 0.688(6) 1 d PGU B 1 C3T C 0.3043(2) 0.7847(3) 0.7512(2) 0.148(10) Uiso 0.688(6) 1 d PGU B 1 C4T C 0.3184(3) 0.7401(3) 0.7483(3) 0.144(10) Uiso 0.688(6) 1 d PGU B 1 C5T C 0.3028(3) 0.6964(3) 0.7495(4) 0.235(17) Uiso 0.688(6) 1 d PGU B 1 N2T N 0.2727(4) 1.0537(4) 0.7437(5) 0.262(16) Uiso 0.688(6) 1 d PGU B 1 C6T C 0.3018(4) 1.0519(3) 0.7478(4) 0.258(19) Uiso 0.688(6) 1 d PGU B 1 C7T C 0.3179(3) 1.0085(3) 0.7490(4) 0.220(16) Uiso 0.688(6) 1 d PGU B 1 C8T C 0.3031(3) 0.9637(3) 0.7461(3) 0.173(12) Uiso 0.688(6) 1 d PGU B 1 C9T C 0.2727(3) 0.9645(4) 0.7423(4) 0.214(16) Uiso 0.688(6) 1 d PGU B 1 C10T C 0.2587(3) 1.0103(4) 0.7411(5) 0.29(2) Uiso 0.688(6) 1 d PGU B 1 N3T N 0.4540(2) 0.8751(6) 0.7486(5) 0.260(17) Uiso 0.688(6) 1 d PGU B 1 C11T C 0.4383(2) 0.8336(5) 0.7449(5) 0.32(2) Uiso 0.688(6) 1 d PGU B 1 C12T C 0.4085(2) 0.8314(4) 0.7450(4) 0.214(16) Uiso 0.688(6) 1 d PGU B 1 C13T C 0.3937(2) 0.8747(4) 0.7486(3) 0.172(13) Uiso 0.688(6) 1 d PGU B 1 C14T C 0.4095(2) 0.9183(4) 0.7522(4) 0.194(14) Uiso 0.688(6) 1 d PGU B 1 C15T C 0.4394(2) 0.9164(5) 0.7523(5) 0.239(18) Uiso 0.688(6) 1 d PGU B 1 C16T C 0.3198(2) 0.8326(3) 0.7496(2) 0.183(13) Uiso 0.688(6) 1 d PGU B 1 N16T N 0.3042(2) 0.8742(3) 0.7487(2) 0.150(9) Uiso 0.688(6) 1 d PGU B 1 C17T C 0.3194(2) 0.9160(3) 0.7477(2) 0.153(11) Uiso 0.688(6) 1 d PGU B 1 N17T N 0.3482(2) 0.9185(3) 0.7480(2) 0.186(11) Uiso 0.688(6) 1 d PGU B 1 C18T C 0.3617(2) 0.8745(3) 0.7486(2) 0.190(14) Uiso 0.688(6) 1 d PGU B 1 N18T N 0.3486(2) 0.8304(3) 0.7492(2) 0.157(9) Uiso 0.688(6) 1 d PGU B 1 Pd1A Pd 0.525499(17) 0.88210(3) 0.94591(2) 0.0516(2) Uani 1 1 d . . . Pd2A Pd 0.285979(15) 1.11830(3) 0.941557(17) 0.03740(18) Uani 1 1 d . . . Pd3A Pd 0.39725(2) 1.11635(3) 0.64573(2) 0.0594(3) Uani 1 1 d . . . Pd4A Pd 0.15417(2) 0.87502(3) 0.65692(2) 0.0617(3) Uani 1 1 d . . . Pd5A Pd 0.284743(18) 0.63864(3) 0.94939(2) 0.0478(2) Uani 1 1 d . . . Pd6A Pd 0.39881(2) 0.63466(3) 0.66005(2) 0.0600(3) Uani 1 1 d . . . N1A N 0.49678(17) 0.9303(3) 0.9179(2) 0.050(2) Uani 1 1 d . . . N2A N 0.31947(17) 1.1066(3) 0.9156(2) 0.0440(19) Uani 1 1 d . . . N3A N 0.4033(2) 1.1080(3) 0.7008(2) 0.054(2) Uani 1 1 d . . . N4A N 0.4979(2) 0.8286(3) 0.9232(2) 0.054(2) Uani 1 1 d . . . N5A N 0.4052(2) 0.6433(4) 0.7142(2) 0.057(2) Uani 1 1 d . . . N6A N 0.32065(19) 0.6467(3) 0.9273(2) 0.053(2) Uani 1 1 d . . . N7A N 0.26953(16) 1.0552(3) 0.91806(18) 0.0403(18) Uani 1 1 d . . . N8A N 0.26920(19) 0.7015(3) 0.9228(2) 0.051(2) Uani 1 1 d . . . N9A N 0.1691(2) 0.8745(3) 0.7117(2) 0.059(2) Uani 1 1 d . . . N10A N 0.3749(2) 1.0525(4) 0.6444(2) 0.067(3) Uani 1 1 d . . . N11A N 0.1977(2) 0.8767(4) 0.6538(2) 0.064(3) Uani 1 1 d . . . N12A N 0.3771(2) 0.6998(4) 0.6579(2) 0.059(2) Uani 1 1 d . . . N61A N 0.40801(18) 1.0365(3) 0.8779(2) 0.053(2) Uani 1 1 d . . . N62A N 0.38533(18) 1.0802(3) 0.8259(2) 0.053(2) Uani 1 1 d . . . N63A N 0.42935(17) 1.0361(3) 0.8253(2) 0.052(2) Uani 1 1 d . . . N64A N 0.43126(19) 0.7163(3) 0.8385(2) 0.057(2) Uani 1 1 d . . . N65A N 0.38757(19) 0.6717(3) 0.8395(2) 0.057(2) Uani 1 1 d . . . N66A N 0.41059(18) 0.7167(3) 0.8906(2) 0.051(2) Uani 1 1 d . . . N67A N 0.2506(2) 0.8770(3) 0.8844(2) 0.056(2) Uani 1 1 d . . . N68A N 0.2253(2) 0.8319(3) 0.8344(2) 0.057(2) Uani 1 1 d . . . N69A N 0.22592(18) 0.9198(3) 0.8324(2) 0.050(2) Uani 1 1 d . . . N70A N 0.3020(2) 0.9198(3) 0.6547(2) 0.056(2) Uani 1 1 d . . . N71A N 0.3025(2) 0.8314(3) 0.6589(2) 0.063(2) Uani 1 1 d . . . N72A N 0.3469(2) 0.8770(3) 0.6557(2) 0.055(2) Uani 1 1 d . . . C1A C 0.4722(2) 0.9430(4) 0.9313(3) 0.057(3) Uani 1 1 d . . . H1AA H 0.4701 0.9298 0.9539 0.069 Uiso 1 1 calc R . . C2A C 0.4509(2) 0.9736(4) 0.9134(3) 0.056(3) Uani 1 1 d . . . H2AA H 0.4351 0.9832 0.9246 0.067 Uiso 1 1 calc R . . C3A C 0.4520(2) 0.9906(4) 0.8793(3) 0.053(3) Uani 1 1 d . . . C4A C 0.4759(2) 0.9758(4) 0.8650(3) 0.054(3) Uani 1 1 d . . . H4AA H 0.4779 0.9864 0.8416 0.065 Uiso 1 1 calc R . . C5A C 0.4968(2) 0.9457(4) 0.8851(3) 0.062(3) Uani 1 1 d . . . H5AA H 0.5125 0.9351 0.8742 0.074 Uiso 1 1 calc R . . C6A C 0.3197(2) 1.1248(4) 0.8824(2) 0.048(2) Uani 1 1 d . . . H6AA H 0.3047 1.1473 0.8721 0.057 Uiso 1 1 calc R . . C7A C 0.3407(2) 1.1125(4) 0.8626(3) 0.050(2) Uani 1 1 d . . . H7AA H 0.3398 1.1252 0.8390 0.059 Uiso 1 1 calc R . . C8A C 0.3635(2) 1.0803(4) 0.8788(3) 0.048(2) Uani 1 1 d . . . C9A C 0.3634(2) 1.0633(4) 0.9134(3) 0.050(2) Uani 1 1 d . . . H9AA H 0.3786 1.0421 0.9250 0.060 Uiso 1 1 calc R . . C10A C 0.3415(2) 1.0771(4) 0.9308(2) 0.047(2) Uani 1 1 d . . . H10A H 0.3419 1.0651 0.9545 0.056 Uiso 1 1 calc R . . C11A C 0.4263(3) 1.0798(5) 0.7183(3) 0.065(3) Uani 1 1 d . . . H11A H 0.4413 1.0700 0.7061 0.078 Uiso 1 1 calc R . . C12A C 0.4277(2) 1.0661(5) 0.7527(3) 0.066(3) Uani 1 1 d . . . H12A H 0.4436 1.0460 0.7642 0.079 Uiso 1 1 calc R . . C13A C 0.4063(2) 1.0804(4) 0.7725(3) 0.053(3) Uani 1 1 d . . . C14A C 0.3837(3) 1.1100(4) 0.7548(3) 0.072(4) Uani 1 1 d . . . H14A H 0.3688 1.1215 0.7667 0.087 Uiso 1 1 calc R . . C15A C 0.3835(3) 1.1226(5) 0.7182(3) 0.074(4) Uani 1 1 d . . . H15A H 0.3680 1.1429 0.7059 0.088 Uiso 1 1 calc R . . C16A C 0.4992(3) 0.8082(4) 0.8908(3) 0.063(3) Uani 1 1 d . . . H16A H 0.5156 0.8151 0.8802 0.076 Uiso 1 1 calc R . . C17A C 0.4778(3) 0.7782(4) 0.8733(3) 0.067(3) Uani 1 1 d . . . H17A H 0.4777 0.7680 0.8492 0.080 Uiso 1 1 calc R . . C18A C 0.4552(2) 0.7620(4) 0.8913(3) 0.050(2) Uani 1 1 d . . . C19A C 0.4540(2) 0.7812(4) 0.9245(3) 0.055(3) Uani 1 1 d . . . H19A H 0.4386 0.7723 0.9365 0.066 Uiso 1 1 calc R . . C20A C 0.4760(2) 0.8142(4) 0.9404(3) 0.057(3) Uani 1 1 d . . . H20A H 0.4757 0.8270 0.9637 0.069 Uiso 1 1 calc R . . C21A C 0.3838(3) 0.6289(4) 0.7316(3) 0.058(3) Uani 1 1 d . . . H21A H 0.3676 0.6102 0.7191 0.070 Uiso 1 1 calc R . . C22A C 0.3853(2) 0.6413(4) 0.7678(3) 0.062(3) Uani 1 1 d . . . H22A H 0.3708 0.6298 0.7803 0.074 Uiso 1 1 calc R . . C23A C 0.4078(2) 0.6701(4) 0.7852(3) 0.057(3) Uani 1 1 d . . . C24A C 0.4298(2) 0.6848(5) 0.7677(3) 0.062(3) Uani 1 1 d . . . H24A H 0.4458 0.7044 0.7794 0.074 Uiso 1 1 calc R . . C25A C 0.4274(2) 0.6696(5) 0.7324(3) 0.063(3) Uani 1 1 d . . . H25A H 0.4426 0.6787 0.7202 0.076 Uiso 1 1 calc R . . C26A C 0.3429(3) 0.6756(4) 0.9437(3) 0.062(3) Uani 1 1 d . . . H26A H 0.3427 0.6872 0.9674 0.075 Uiso 1 1 calc R . . C27A C 0.3664(2) 0.6895(5) 0.9276(3) 0.067(3) Uani 1 1 d . . . H27A H 0.3821 0.7092 0.9399 0.080 Uiso 1 1 calc R . . C28A C 0.3653(2) 0.6721(4) 0.8911(3) 0.054(3) Uani 1 1 d . . . C29A C 0.3439(3) 0.6414(4) 0.8760(3) 0.061(3) Uani 1 1 d . . . H29A H 0.3440 0.6279 0.8528 0.073 Uiso 1 1 calc R . . C30A C 0.3217(2) 0.6291(4) 0.8933(3) 0.058(3) Uani 1 1 d . . . H30A H 0.3065 0.6078 0.8815 0.069 Uiso 1 1 calc R . . C31A C 0.2784(2) 1.0118(4) 0.9335(2) 0.046(2) Uani 1 1 d . . . H31A H 0.2913 1.0123 0.9564 0.055 Uiso 1 1 calc R . . C32A C 0.2699(2) 0.9659(4) 0.9179(2) 0.047(2) Uani 1 1 d . . . H32A H 0.2766 0.9360 0.9299 0.057 Uiso 1 1 calc R . . C33A C 0.2512(2) 0.9652(4) 0.8842(2) 0.044(2) Uani 1 1 d . . . C34A C 0.2419(2) 1.0108(4) 0.8683(3) 0.052(3) Uani 1 1 d . . . H34A H 0.2287 1.0119 0.8456 0.062 Uiso 1 1 calc R . . C35A C 0.2518(2) 1.0543(3) 0.8859(2) 0.043(2) Uani 1 1 d . . . H35A H 0.2457 1.0848 0.8745 0.052 Uiso 1 1 calc R . . C36A C 0.2518(3) 0.7015(4) 0.8906(3) 0.059(3) Uani 1 1 d . . . H36A H 0.2454 0.6706 0.8800 0.071 Uiso 1 1 calc R . . C37A C 0.2425(3) 0.7432(4) 0.8716(3) 0.061(3) Uani 1 1 d . . . H37A H 0.2296 0.7414 0.8487 0.073 Uiso 1 1 calc R . . C38A C 0.2524(2) 0.7883(3) 0.8863(3) 0.053(3) Uani 1 1 d . . . C39A C 0.2709(3) 0.7893(4) 0.9194(3) 0.067(3) Uani 1 1 d . . . H39A H 0.2780 0.8198 0.9299 0.080 Uiso 1 1 calc R . . C40A C 0.2789(3) 0.7460(4) 0.9369(3) 0.057(3) Uani 1 1 d . . . H40A H 0.2918 0.7469 0.9598 0.069 Uiso 1 1 calc R . . C41A C 0.1764(3) 0.9168(4) 0.7284(3) 0.066(3) Uani 1 1 d . . . H41A H 0.1709 0.9468 0.7159 0.080 Uiso 1 1 calc R . . C42A C 0.1913(3) 0.9183(4) 0.7627(3) 0.063(3) Uani 1 1 d . . . H42A H 0.1957 0.9493 0.7742 0.075 Uiso 1 1 calc R . . C43A C 0.2004(3) 0.8755(4) 0.7814(3) 0.059(3) Uani 1 1 d . . . C44A C 0.1927(3) 0.8326(4) 0.7637(3) 0.063(3) Uani 1 1 d . . . H44A H 0.1982 0.8022 0.7757 0.076 Uiso 1 1 calc R . . C45A C 0.1769(3) 0.8320(4) 0.7284(3) 0.064(3) Uani 1 1 d . . . H45A H 0.1718 0.8015 0.7163 0.077 Uiso 1 1 calc R . . C46A C 0.3469(3) 1.0522(5) 0.6459(3) 0.066(3) Uani 1 1 d . . . H46A H 0.3369 1.0830 0.6445 0.079 Uiso 1 1 calc R . . C47A C 0.3315(3) 1.0105(5) 0.6492(3) 0.075(4) Uani 1 1 d . . . H47A H 0.3115 1.0122 0.6511 0.090 Uiso 1 1 calc R . . C48A C 0.3461(3) 0.9643(4) 0.6499(3) 0.061(3) Uani 1 1 d . . . C49A C 0.3762(3) 0.9645(4) 0.6488(3) 0.061(3) Uani 1 1 d . . . H49A H 0.3871 0.9346 0.6505 0.073 Uiso 1 1 calc R . . C50A C 0.3893(3) 1.0086(5) 0.6452(3) 0.066(3) Uani 1 1 d . . . H50A H 0.4093 1.0088 0.6433 0.079 Uiso 1 1 calc R . . C51A C 0.2128(2) 0.8334(4) 0.6552(3) 0.061(3) Uani 1 1 d . . . H51A H 0.2023 0.8034 0.6556 0.073 Uiso 1 1 calc R . . C52A C 0.2416(3) 0.8312(4) 0.6560(3) 0.066(3) Uani 1 1 d . . . H52A H 0.2514 0.8005 0.6559 0.079 Uiso 1 1 calc R . . C53A C 0.2567(3) 0.8760(4) 0.6570(3) 0.059(3) Uani 1 1 d . . . C54A C 0.2412(3) 0.9204(4) 0.6567(3) 0.066(3) Uani 1 1 d . . . H54A H 0.2510 0.9513 0.6577 0.079 Uiso 1 1 calc R . . C55A C 0.2117(3) 0.9179(5) 0.6549(3) 0.061(3) Uani 1 1 d . . . H55A H 0.2009 0.9478 0.6543 0.073 Uiso 1 1 calc R . . C56A C 0.3905(3) 0.7424(5) 0.6584(3) 0.062(3) Uani 1 1 d . . . H56A H 0.4109 0.7420 0.6580 0.074 Uiso 1 1 calc R . . C57A C 0.3778(3) 0.7862(5) 0.6594(3) 0.067(3) Uani 1 1 d . . . H57A H 0.3886 0.8161 0.6600 0.080 Uiso 1 1 calc R . . C58A C 0.3471(3) 0.7859(4) 0.6595(2) 0.058(3) Uani 1 1 d . . . C59A C 0.3328(3) 0.7421(4) 0.6592(3) 0.058(3) Uani 1 1 d . . . H59A H 0.3126 0.7411 0.6603 0.070 Uiso 1 1 calc R . . C60A C 0.3480(3) 0.6997(4) 0.6573(3) 0.061(3) Uani 1 1 d . . . H60A H 0.3379 0.6691 0.6556 0.073 Uiso 1 1 calc R . . C61A C 0.4287(2) 1.0231(4) 0.8603(3) 0.052(3) Uani 1 1 d . . . C62A C 0.3864(2) 1.0648(4) 0.8591(3) 0.053(3) Uani 1 1 d . . . C63A C 0.4070(2) 1.0653(4) 0.8105(3) 0.051(2) Uani 1 1 d . . . C64A C 0.4302(2) 0.7287(4) 0.8729(3) 0.059(3) Uani 1 1 d . . . C65A C 0.4086(2) 0.6865(4) 0.8235(3) 0.056(3) Uani 1 1 d . . . C66A C 0.3900(2) 0.6883(4) 0.8731(3) 0.051(3) Uani 1 1 d . . . C67A C 0.2425(2) 0.9181(4) 0.8662(3) 0.050(2) Uani 1 1 d . . . C68A C 0.2423(2) 0.8352(4) 0.8674(3) 0.055(3) Uani 1 1 d . . . C69A C 0.2187(2) 0.8761(4) 0.8182(3) 0.056(3) Uani 1 1 d . . . C70A C 0.3304(3) 0.9175(4) 0.6538(3) 0.057(3) Uani 1 1 d . . . C71A C 0.2890(2) 0.8766(4) 0.6569(3) 0.058(3) Uani 1 1 d . . . C72A C 0.3318(3) 0.8343(5) 0.6580(3) 0.064(3) Uani 1 1 d . . . C1X C 0.5691(3) 0.9607(5) 0.9470(4) 0.081(4) Uiso 1 1 d . . . H1XA H 0.5816 0.9866 0.9599 0.122 Uiso 1 1 calc R . . H1XB H 0.5555 0.9752 0.9265 0.122 Uiso 1 1 calc R . . H1XC H 0.5813 0.9359 0.9381 0.122 Uiso 1 1 calc R . . C2X C 0.5354(3) 0.9748(5) 0.9888(3) 0.076(4) Uiso 1 1 d . . . H2XA H 0.5488 1.0003 1.0008 0.115 Uiso 1 1 calc R . . H2XB H 0.5260 0.9584 1.0066 0.115 Uiso 1 1 calc R . . H2XC H 0.5204 0.9901 0.9701 0.115 Uiso 1 1 calc R . . C3X C 0.5740(3) 0.9136(5) 1.0019(4) 0.085(4) Uiso 1 1 d . . . H3XA H 0.5649 0.9085 1.0232 0.102 Uiso 1 1 calc R . . H3XB H 0.5915 0.9347 1.0090 0.102 Uiso 1 1 calc R . . C4X C 0.5825(3) 0.8628(5) 0.9869(4) 0.088(4) Uiso 1 1 d . . . H4XA H 0.5945 0.8679 0.9683 0.105 Uiso 1 1 calc R . . H4XB H 0.5939 0.8425 1.0066 0.105 Uiso 1 1 calc R . . C5X C 0.5657(3) 0.7975(5) 0.9509(3) 0.074(3) Uiso 1 1 d . . . H5XA H 0.5798 0.7777 0.9678 0.110 Uiso 1 1 calc R . . H5XB H 0.5753 0.8116 0.9324 0.110 Uiso 1 1 calc R . . H5XC H 0.5493 0.7765 0.9394 0.110 Uiso 1 1 calc R . . C6X C 0.5428(3) 0.8103(5) 1.0044(4) 0.083(4) Uiso 1 1 d . . . H6XA H 0.5582 0.7885 1.0171 0.125 Uiso 1 1 calc R . . H6XB H 0.5253 0.7908 0.9947 0.125 Uiso 1 1 calc R . . H6XC H 0.5380 0.8351 1.0213 0.125 Uiso 1 1 calc R . . C7X C 0.3327(3) 1.1714(5) 0.9890(3) 0.069(3) Uiso 1 1 d . . . H7XA H 0.3410 1.2022 1.0002 0.104 Uiso 1 1 calc R . . H7XB H 0.3458 1.1576 0.9742 0.104 Uiso 1 1 calc R . . H7XC H 0.3305 1.1477 1.0079 0.104 Uiso 1 1 calc R . . C8X C 0.3082(3) 1.2203(5) 0.9397(4) 0.086(4) Uiso 1 1 d . . . H8XA H 0.3176 1.2493 0.9526 0.129 Uiso 1 1 calc R . . H8XB H 0.2890 1.2295 0.9255 0.129 Uiso 1 1 calc R . . H8XC H 0.3206 1.2076 0.9236 0.129 Uiso 1 1 calc R . . C9X C 0.2827(3) 1.2014(6) 0.9864(4) 0.098(5) Uiso 1 1 d . . . H9XA H 0.2931 1.2193 1.0080 0.117 Uiso 1 1 calc R . . H9XB H 0.2700 1.2253 0.9707 0.117 Uiso 1 1 calc R . . C10X C 0.2659(4) 1.1663(6) 0.9968(5) 0.107(5) Uiso 1 1 d . . . H10B H 0.2496 1.1828 1.0056 0.129 Uiso 1 1 calc R . . H10C H 0.2778 1.1487 1.0176 0.129 Uiso 1 1 calc R . . C11X C 0.2252(3) 1.1427(5) 0.9466(3) 0.070(3) Uiso 1 1 d . . . H11B H 0.2104 1.1474 0.9614 0.104 Uiso 1 1 calc R . . H11C H 0.2188 1.1168 0.9287 0.104 Uiso 1 1 calc R . . H11D H 0.2279 1.1737 0.9342 0.104 Uiso 1 1 calc R . . C12X C 0.2483(3) 1.0849(5) 0.9894(4) 0.079(4) Uiso 1 1 d . . . H12B H 0.2325 1.0907 1.0026 0.119 Uiso 1 1 calc R . . H12C H 0.2665 1.0769 1.0065 0.119 Uiso 1 1 calc R . . H12D H 0.2430 1.0573 0.9726 0.119 Uiso 1 1 calc R . . C13X C 0.4079(4) 1.2209(7) 0.6663(5) 0.129(6) Uiso 1 1 d . . . H13A H 0.4199 1.2505 0.6662 0.193 Uiso 1 1 calc R . . H13B H 0.4078 1.2112 0.6912 0.193 Uiso 1 1 calc R . . H13C H 0.3878 1.2278 0.6536 0.193 Uiso 1 1 calc R . . C14X C 0.4512(5) 1.1711(8) 0.6633(6) 0.151(8) Uiso 1 1 d . . . H14B H 0.4625 1.2019 0.6652 0.226 Uiso 1 1 calc R . . H14C H 0.4586 1.1482 0.6472 0.226 Uiso 1 1 calc R . . H14D H 0.4532 1.1562 0.6873 0.226 Uiso 1 1 calc R . . C15X C 0.4151(6) 1.1999(10) 0.6118(7) 0.183(10) Uiso 1 1 d . . . H15B H 0.4016 1.2284 0.6098 0.220 Uiso 1 1 calc R . . H15C H 0.4341 1.2125 0.6076 0.220 Uiso 1 1 calc R . . C16X C 0.4039(4) 1.1670(7) 0.5835(5) 0.124(6) Uiso 1 1 d . . . H16B H 0.3901 1.1861 0.5652 0.148 Uiso 1 1 calc R . . H16C H 0.4205 1.1574 0.5722 0.148 Uiso 1 1 calc R . . C17X C 0.3593(4) 1.1286(6) 0.5756(5) 0.116(6) Uiso 1 1 d . . . H17B H 0.3558 1.1320 0.5493 0.175 Uiso 1 1 calc R . . H17C H 0.3518 1.1579 0.5861 0.175 Uiso 1 1 calc R . . H17D H 0.3491 1.0992 0.5819 0.175 Uiso 1 1 calc R . . C18X C 0.4025(4) 1.0819(6) 0.5738(5) 0.114(5) Uiso 1 1 d . . . H18A H 0.3983 1.0849 0.5475 0.171 Uiso 1 1 calc R . . H18B H 0.3940 1.0512 0.5808 0.171 Uiso 1 1 calc R . . H18C H 0.4237 1.0816 0.5828 0.171 Uiso 1 1 calc R . . C19X C 0.1042(4) 0.8301(7) 0.6800(5) 0.119(6) Uiso 1 1 d . . . H19B H 0.0833 0.8305 0.6809 0.178 Uiso 1 1 calc R . . H19C H 0.1159 0.8311 0.7046 0.178 Uiso 1 1 calc R . . H19D H 0.1087 0.7998 0.6680 0.178 Uiso 1 1 calc R . . C20X C 0.1018(4) 0.9161(7) 0.6765(5) 0.129(6) Uiso 1 1 d . . . H20B H 0.0809 0.9132 0.6772 0.193 Uiso 1 1 calc R . . H20C H 0.1049 0.9453 0.6625 0.193 Uiso 1 1 calc R . . H20D H 0.1132 0.9192 0.7012 0.193 Uiso 1 1 calc R . . C21X C 0.0955(4) 0.8713(7) 0.6232(5) 0.117(6) Uiso 1 1 d . . . H21B H 0.0850 0.8393 0.6199 0.141 Uiso 1 1 calc R . . H21C H 0.0803 0.8974 0.6206 0.141 Uiso 1 1 calc R . . C22X C 0.1096(5) 0.8766(8) 0.5944(7) 0.159(9) Uiso 1 1 d . . . H22B H 0.1023 0.8505 0.5766 0.191 Uiso 1 1 calc R . . H22C H 0.1037 0.9087 0.5827 0.191 Uiso 1 1 calc R . . C23X C 0.1504(3) 0.8334(5) 0.5853(4) 0.093(4) Uiso 1 1 d . . . H23A H 0.1434 0.8352 0.5591 0.140 Uiso 1 1 calc R . . H23B H 0.1433 0.8029 0.5945 0.140 Uiso 1 1 calc R . . H23C H 0.1719 0.8337 0.5907 0.140 Uiso 1 1 calc R . . C24X C 0.1513(4) 0.9215(7) 0.5874(5) 0.134(7) Uiso 1 1 d . . . H24B H 0.1449 0.9226 0.5611 0.201 Uiso 1 1 calc R . . H24C H 0.1728 0.9216 0.5936 0.201 Uiso 1 1 calc R . . H24D H 0.1437 0.9503 0.5982 0.201 Uiso 1 1 calc R . . C25X C 0.3089(3) 0.5372(5) 0.9531(3) 0.072(3) Uiso 1 1 d . . . H25B H 0.3158 0.5081 0.9677 0.109 Uiso 1 1 calc R . . H25C H 0.3249 0.5500 0.9422 0.109 Uiso 1 1 calc R . . H25D H 0.2923 0.5281 0.9340 0.109 Uiso 1 1 calc R . . C26X C 0.3251(3) 0.5862(5) 1.0054(3) 0.072(3) Uiso 1 1 d . . . H26B H 0.3320 0.5558 1.0184 0.108 Uiso 1 1 calc R . . H26C H 0.3190 0.6098 1.0221 0.108 Uiso 1 1 calc R . . H26D H 0.3411 0.6006 0.9952 0.108 Uiso 1 1 calc R . . C27X C 0.2741(3) 0.5545(5) 0.9911(3) 0.072(3) Uiso 1 1 d . . . H27B H 0.2606 0.5359 0.9721 0.086 Uiso 1 1 calc R . . H27C H 0.2814 0.5318 1.0114 0.086 Uiso 1 1 calc R . . C28X C 0.2581(4) 0.5966(6) 1.0040(4) 0.100(5) Uiso 1 1 d . . . H28A H 0.2405 0.5842 1.0124 0.120 Uiso 1 1 calc R . . H28B H 0.2709 0.6135 1.0244 0.120 Uiso 1 1 calc R . . C29X C 0.2231(3) 0.6157(5) 0.9482(4) 0.078(4) Uiso 1 1 d . . . H29B H 0.2066 0.6135 0.9607 0.117 Uiso 1 1 calc R . . H29C H 0.2266 0.5832 0.9383 0.117 Uiso 1 1 calc R . . H29D H 0.2185 0.6396 0.9284 0.117 Uiso 1 1 calc R . . C30X C 0.2410(3) 0.6791(5) 0.9894(4) 0.091(4) Uiso 1 1 d . . . H30B H 0.2238 0.6737 1.0004 0.137 Uiso 1 1 calc R . . H30C H 0.2363 0.7041 0.9704 0.137 Uiso 1 1 calc R . . H30D H 0.2575 0.6905 1.0080 0.137 Uiso 1 1 calc R . . C31X C 0.4037(4) 0.5306(6) 0.6805(5) 0.109(5) Uiso 1 1 d . . . H31B H 0.4140 0.4990 0.6816 0.163 Uiso 1 1 calc R . . H31C H 0.3837 0.5268 0.6665 0.163 Uiso 1 1 calc R . . H31D H 0.4030 0.5415 0.7051 0.163 Uiso 1 1 calc R . . C32X C 0.4511(4) 0.5745(7) 0.6820(5) 0.127(6) Uiso 1 1 d . . . H32B H 0.4610 0.5425 0.6827 0.191 Uiso 1 1 calc R . . H32C H 0.4515 0.5858 0.7067 0.191 Uiso 1 1 calc R . . H32D H 0.4613 0.5986 0.6694 0.191 Uiso 1 1 calc R . . C33X C 0.4206(4) 0.5548(6) 0.6252(5) 0.106(5) Uiso 1 1 d . . . H33A H 0.4407 0.5603 0.6211 0.128 Uiso 1 1 calc R . . H33B H 0.4168 0.5189 0.6230 0.128 Uiso 1 1 calc R . . C34X C 0.4029(7) 0.5761(11) 0.5999(8) 0.217(13) Uiso 1 1 d . . . H34B H 0.3854 0.5546 0.5935 0.260 Uiso 1 1 calc R . . H34C H 0.4123 0.5767 0.5786 0.260 Uiso 1 1 calc R . . C35X C 0.3629(4) 0.6251(6) 0.5876(5) 0.111(5) Uiso 1 1 d . . . H35B H 0.3615 0.6230 0.5614 0.167 Uiso 1 1 calc R . . H35C H 0.3529 0.6549 0.5934 0.167 Uiso 1 1 calc R . . H35D H 0.3537 0.5959 0.5960 0.167 Uiso 1 1 calc R . . C36X C 0.4080(4) 0.6664(7) 0.5888(5) 0.120(6) Uiso 1 1 d . . . H36B H 0.4042 0.6629 0.5625 0.181 Uiso 1 1 calc R . . H36C H 0.4291 0.6635 0.5984 0.181 Uiso 1 1 calc R . . H36D H 0.4012 0.6988 0.5952 0.181 Uiso 1 1 calc R . . N1X N 0.55248(19) 0.9371(3) 0.9715(2) 0.060(2) Uani 1 1 d . . . N2X N 0.5543(2) 0.8382(4) 0.9710(3) 0.094(4) Uani 1 1 d . . . N3X N 0.30443(19) 1.1811(3) 0.9665(2) 0.056(2) Uani 1 1 d . . . N4X N 0.25277(19) 1.1285(3) 0.9695(2) 0.050(2) Uani 1 1 d . . . N5X N 0.4196(3) 1.1820(4) 0.6486(3) 0.085(3) Uani 1 1 d . . . N6X N 0.3896(3) 1.1238(5) 0.5894(3) 0.099(4) Uani 1 1 d . . . N7X N 0.1111(2) 0.8728(4) 0.6599(3) 0.073(3) Uani 1 1 d . . . N8X N 0.1398(3) 0.8745(5) 0.6019(3) 0.093(4) Uani 1 1 d . . . N9X N 0.2999(2) 0.5749(3) 0.9758(2) 0.058(2) Uani 1 1 d . . . N10X N 0.2491(2) 0.6313(4) 0.9733(2) 0.064(3) Uani 1 1 d . . . N11X N 0.42004(19) 0.5693(4) 0.6623(2) 0.062(2) Uani 1 1 d . . . N12X N 0.3921(3) 0.6270(4) 0.6046(3) 0.095(4) Uani 1 1 d . . . N1N N 0.3371(2) 0.7689(4) 0.5722(3) 0.090(3) Uiso 1 1 d D . . O11N O 0.3233(2) 0.7329(4) 0.5663(3) 0.117(4) Uiso 1 1 d D . . O12N O 0.3243(3) 0.8115(4) 0.5794(3) 0.135(4) Uiso 1 1 d D . . O13N O 0.3639(2) 0.7726(4) 0.5712(3) 0.121(4) Uiso 1 1 d D . . N2N N 0.2582(6) 0.6839(9) 0.6493(9) 0.119(10) Uiso 0.50 1 d PD C 1 O21N O 0.2810(7) 0.6741(13) 0.6407(10) 0.220(16) Uiso 0.50 1 d PD C 1 O22N O 0.2434(8) 0.7247(11) 0.6408(11) 0.210(16) Uiso 0.50 1 d PD C 1 O23N O 0.2465(5) 0.6542(8) 0.6692(6) 0.110(7) Uiso 0.50 1 d PD C 1 N3N N 0.3135(4) 0.4849(6) 0.5917(5) 0.083(6) Uiso 0.50 1 d PD D 1 O31N O 0.3047(4) 0.4435(6) 0.5827(5) 0.094(6) Uiso 0.50 1 d PD D 1 O32N O 0.3064(3) 0.5246(5) 0.5742(4) 0.069(4) Uiso 0.50 1 d PD D 1 O33N O 0.3312(5) 0.4930(8) 0.6226(5) 0.128(8) Uiso 0.50 1 d PD D 1 N3M N 0.3407(8) 0.3745(13) 0.6445(10) 0.110(17) Uiso 0.25 1 d PD E 2 O31M O 0.3491(9) 0.4122(14) 0.6595(12) 0.122(15) Uiso 0.25 1 d PD E 2 O32M O 0.3155(9) 0.3693(17) 0.6221(13) 0.141(18) Uiso 0.25 1 d PD E 2 O33M O 0.3557(13) 0.3334(17) 0.649(2) 0.25(4) Uiso 0.25 1 d PD E 2 N3O N 0.3069(9) 0.2768(10) 0.5502(7) 0.181(15) Uiso 0.50 1 d PD F 3 O31O O 0.3105(8) 0.2379(10) 0.5656(8) 0.194(14) Uiso 0.50 1 d PD F 3 O32O O 0.3165(4) 0.2869(7) 0.5206(5) 0.095(6) Uiso 0.50 1 d PD F 3 O33O O 0.3009(7) 0.3148(10) 0.5682(7) 0.167(11) Uiso 0.50 1 d PD F 3 O48W O 0.3243(5) 1.0524(8) 1.0094(6) 0.110(7) Uiso 0.50 1 d P G 1 O49W O 0.3437(11) 0.9922(18) 0.9927(13) 0.128(16) Uiso 0.25 1 d P H 1 N4M N 0.3324(6) 1.0378(9) 1.0564(11) 0.181(15) Uiso 0.50 1 d PD I 2 O41M O 0.3579(5) 1.0324(9) 1.0567(7) 0.144(9) Uiso 0.50 1 d PD I 2 O42M O 0.3197(4) 1.0768(7) 1.0684(6) 0.107(7) Uiso 0.50 1 d PD I 2 O43M O 0.3162(6) 0.9975(9) 1.0531(9) 0.177(12) Uiso 0.50 1 d PD I 2 N5N N 0.2322(3) 0.8739(5) 0.5711(4) 0.104(4) Uiso 1 1 d D . . O51N O 0.2209(3) 0.8360(5) 0.5645(4) 0.141(4) Uiso 1 1 d D . . O52N O 0.2192(3) 0.9169(4) 0.5679(3) 0.131(4) Uiso 1 1 d D . . O53N O 0.2612(3) 0.8756(6) 0.5805(5) 0.186(7) Uiso 1 1 d D . . N6N N 0.3926(5) 1.1921(9) 0.9099(6) 0.081(6) Uiso 0.50 1 d P J 1 O61N O 0.4144(5) 1.1557(10) 0.9181(6) 0.105(7) Uiso 0.50 1 d P J 1 O62N O 0.3918(6) 1.2057(10) 0.8767(7) 0.132(8) Uiso 0.50 1 d P J 1 O63N O 0.3771(4) 1.2016(6) 0.9230(4) 0.065(4) Uiso 0.50 1 d P J 1 N7N N 0.2520(5) 0.5623(9) 0.8730(6) 0.091(7) Uiso 0.50 1 d PD K 1 O71N O 0.2497(10) 0.5936(14) 0.8497(12) 0.303(15) Uiso 0.50 1 d PD K 1 O72N O 0.2699(9) 0.5265(14) 0.8663(14) 0.303(15) Uiso 0.50 1 d PD K 1 O73N O 0.2283(8) 0.5420(17) 0.8786(14) 0.303(15) Uiso 0.50 1 d PD K 1 N7M N 0.4954(7) 1.0814(16) 0.9199(7) 0.185(7) Uiso 0.50 1 d PD L 2 O71M O 0.4788(6) 1.0922(13) 0.9388(8) 0.185(7) Uiso 0.50 1 d PD L 2 O72M O 0.4890(7) 1.0892(13) 0.8839(7) 0.185(7) Uiso 0.50 1 d PD L 2 O73M O 0.5219(6) 1.0671(13) 0.9320(8) 0.185(7) Uiso 0.50 1 d PD L 2 O7W O 0.5153(6) 1.1095(9) 0.9862(7) 0.129(8) Uiso 0.50 1 d P M 2 N8N N 0.5536(9) 0.8718(11) 0.8557(12) 0.19(2) Uiso 0.50 1 d PD N 2 O81N O 0.5324(8) 0.8726(11) 0.8312(10) 0.202(15) Uiso 0.50 1 d PD N 2 O82N O 0.5672(8) 0.9139(11) 0.8650(11) 0.224(18) Uiso 0.50 1 d PD N 2 O83N O 0.5690(9) 0.8322(12) 0.8650(12) 0.26(2) Uiso 0.50 1 d PD N 2 O8W O 0.5645(7) 0.8784(12) 0.8736(9) 0.137(10) Uiso 0.50 1 d P O 1 N9N N 0.5426(14) 0.6348(18) 0.5044(11) 0.24(5) Uiso 0.25 1 d PD P 1 O91N O 0.5419(10) 0.6209(15) 0.4737(10) 0.098(12) Uiso 0.25 1 d PD P 1 O92N O 0.5391(18) 0.6822(18) 0.5105(17) 0.21(3) Uiso 0.25 1 d PD P 1 O93N O 0.5599(15) 0.614(2) 0.5317(13) 0.19(3) Uiso 0.25 1 d PD P 1 N9M N 0.5269(12) 0.5924(16) 0.4885(12) 0.12(2) Uiso 0.25 1 d PD Q 2 O91M O 0.5209(18) 0.6353(16) 0.4884(19) 0.19(3) Uiso 0.25 1 d PD Q 2 O92M O 0.5310(14) 0.570(2) 0.4590(13) 0.17(2) Uiso 0.25 1 d PD Q 2 O93M O 0.5219(12) 0.5617(19) 0.5131(13) 0.130(19) Uiso 0.25 1 d PD Q 2 N9O N 0.5438(5) 0.6247(9) 0.4377(7) 0.030(6) Uiso 0.25 1 d PD R 3 O91O O 0.5184(6) 0.6382(13) 0.4291(9) 0.074(9) Uiso 0.25 1 d PD R 3 O92O O 0.5582(11) 0.643(3) 0.4686(12) 0.23(4) Uiso 0.25 1 d PD R 3 O93O O 0.5590(11) 0.623(2) 0.4121(13) 0.20(3) Uiso 0.25 1 d PD R 3 N9P N 0.5017(12) 0.6291(19) 0.4278(16) 0.26(6) Uiso 0.25 1 d PD S 4 O91P O 0.4811(11) 0.599(3) 0.4257(19) 0.19(3) Uiso 0.25 1 d PD S 4 O92P O 0.5274(11) 0.610(2) 0.4243(16) 0.140(19) Uiso 0.25 1 d PD S 4 O93P O 0.5054(18) 0.661(3) 0.454(3) 0.29(5) Uiso 0.25 1 d PD S 4 O81 O 0.5952(16) 1.195(3) 1.016(2) 0.17(3) Uiso 0.25 1 d P T 81 O82 O 0.5708(8) 1.1142(13) 1.0123(10) 0.184(13) Uiso 0.50 1 d P U 82 O84 O 0.5355(9) 1.2177(16) 0.9751(12) 0.236(17) Uiso 0.50 1 d P V 84 O1W O 0.3811(3) 1.1256(5) 1.0818(4) 0.156(5) Uiso 1 1 d . W 84 O2W O 0.4263(3) 0.4249(5) 1.0002(4) 0.141(4) Uiso 1 1 d . X 84 O3W O 0.2679(2) 0.7696(4) 0.5840(3) 0.111(3) Uiso 1 1 d . Y 84 O4W O 0.4303(3) 0.3256(6) 0.9977(4) 0.169(6) Uiso 1 1 d . Z 84 O10W O 0.3795(3) 0.4824(5) 1.0044(4) 0.142(5) Uiso 1 1 d . . . O11W O 0.2665(3) 0.9867(5) 0.5791(4) 0.154(5) Uiso 1 1 d . . . O12W O 0.5192(3) 0.7011(5) 0.9483(4) 0.145(5) Uiso 1 1 d . . . O13W O 0.5396(3) 1.0488(6) 0.8532(4) 0.173(6) Uiso 1 1 d . . . O14W O 0.3203(4) 0.6415(7) 0.4929(5) 0.078(5) Uiso 0.50 1 d P A 14 O15W O 0.3317(3) 0.5755(5) 0.6613(4) 0.155(5) Uiso 1 1 d . . . O16W O 0.1560(3) 0.7460(6) 0.6563(4) 0.169(6) Uiso 1 1 d . . . O17W O 0.3287(3) 0.5490(6) 0.5172(4) 0.066(4) Uiso 0.50 1 d P B 17 O19W O 0.3988(4) 0.9688(7) 0.9696(5) 0.079(5) Uiso 0.50 1 d P C 19 O23W O 0.3896(4) 0.7350(6) 0.4851(4) 0.075(5) Uiso 0.50 1 d P D 23 O24W O 0.4409(5) 0.6120(8) 0.8880(6) 0.104(6) Uiso 0.50 1 d P E 24 O25W O 0.3812(4) 0.5574(7) 0.9527(5) 0.086(5) Uiso 0.50 1 d P F 25 O27W O 0.5299(8) 0.6900(15) 0.8351(10) 0.180(14) Uiso 0.50 1 d P G 27 O28W O 0.3478(6) 0.5097(10) 0.8374(7) 0.141(9) Uiso 0.50 1 d P H 28 O29W O 0.4711(6) 0.5550(11) 0.5596(8) 0.160(10) Uiso 0.50 1 d P I 29 O30W O 0.3323(7) 0.2094(13) 0.6290(9) 0.171(12) Uiso 0.50 1 d P J 30 O34W O 0.0549(6) 0.9714(10) 0.5629(8) 0.148(9) Uiso 0.50 1 d P K 34 O35W O 0.5170(7) 0.6607(12) 0.8796(8) 0.169(11) Uiso 0.50 1 d P . . O38W O 0.3944(10) 0.5297(15) 0.8868(11) 0.175(17) Uiso 0.50 1 d P L 38 O39W O 0.3128(4) 0.8829(7) 0.9733(5) 0.086(5) Uiso 0.50 1 d P M 39 O40W O 0.3317(5) 0.8164(10) 0.9853(7) 0.131(8) Uiso 0.50 1 d P N 40 O41W O 0.3873(7) 0.2964(12) 0.5283(9) 0.171(11) Uiso 0.50 1 d P O 41 O42W O 0.3424(4) 0.6957(6) 0.5076(5) 0.078(5) Uiso 0.50 1 d P P 42 O43W O 0.3668(4) 0.7064(6) 0.5092(4) 0.072(4) Uiso 0.50 1 d P Q 43 O44W O 0.4025(6) 0.4526(11) 0.5585(8) 0.153(10) Uiso 0.50 1 d P . . O45W O 0.4956(7) 0.5223(13) 0.6158(9) 0.186(13) Uiso 0.50 1 d P . . O46W O 0.5369(7) 0.3117(11) 0.5528(8) 0.166(11) Uiso 0.50 1 d P . . O47W O 0.5100(6) 0.7045(11) 0.5017(8) 0.149(10) Uiso 0.50 1 d P R 47 O3 O 0.5396(15) 0.517(3) 0.4124(18) 0.19(2) Uiso 0.25 1 d P S 103 O6 O 0.3669(12) 0.512(2) 0.7555(15) 0.147(19) Uiso 0.25 1 d P T 106 O7 O 0.5119(12) 0.525(2) 0.5133(16) 0.125(18) Uiso 0.25 1 d P U 107 O8 O 0.4450(16) 1.173(3) 0.8453(19) 0.20(3) Uiso 0.25 1 d P V 108 O9 O 0.5185(11) 0.2312(18) 0.5936(13) 0.124(15) Uiso 0.25 1 d P W 109 O10 O 0.3179(6) 0.9228(10) 0.9894(7) 0.134(8) Uiso 0.50 1 d P X 110 O12 O 0.2518(5) 0.6962(9) 0.6298(6) 0.092(6) Uiso 0.50 1 d P Y 112 O13 O 0.5728(14) 0.745(2) 0.4922(17) 0.16(2) Uiso 0.25 1 d P Z 113 O14 O 0.5196(14) 0.543(3) 0.5298(19) 0.14(2) Uiso 0.25 1 d P A 114 O15 O 0.3040(8) 0.1392(15) 0.6660(11) 0.093(11) Uiso 0.25 1 d P B 115 O16 O 0.4468(11) 0.3167(19) 0.6072(14) 0.133(17) Uiso 0.25 1 d P C 116 O17 O 0.4248(9) 0.4643(16) 0.3598(12) 0.107(13) Uiso 0.25 1 d P D 117 O18 O 0.5262(12) 0.368(2) 0.6466(16) 0.138(18) Uiso 0.25 1 d P E 118 O19 O 0.5869(8) 1.0740(14) 1.0240(9) 0.181(12) Uiso 0.50 1 d P F 119 O20 O 0.4005(7) 0.3877(11) 0.4973(9) 0.159(11) Uiso 0.50 1 d P G 120 O22 O 0.6387(13) 0.213(2) 0.7163(16) 0.16(2) Uiso 0.25 1 d P H 122 O23 O 0.5000 0.6489(17) 0.7500 0.169(16) Uiso 0.50 2 d SP I 123 O25 O 0.6142(8) 0.3132(14) 0.7705(10) 0.197(14) Uiso 0.50 1 d P J 125 O27 O 0.1739(14) 0.686(2) 0.7425(17) 0.17(2) Uiso 0.25 1 d P K 127 O28 O 0.3283(5) 0.1761(10) 0.6454(7) 0.120(8) Uiso 0.50 1 d P L 128 O29 O 0.5312(11) 0.4699(19) 0.7302(14) 0.134(16) Uiso 0.25 1 d P M 129 O30 O 0.3925(11) 0.4279(19) 0.6144(14) 0.131(16) Uiso 0.25 1 d P N 130 O31 O 0.4902(13) 0.442(2) 0.6649(16) 0.16(2) Uiso 0.25 1 d P O 131 O32 O 0.6213(6) 0.4225(11) 0.7729(8) 0.156(10) Uiso 0.50 1 d P P 132 O33 O 0.5235(15) 0.405(3) 0.6675(19) 0.18(2) Uiso 0.25 1 d P Q 133 O34 O 0.5274(7) 0.5749(12) 0.7175(9) 0.183(12) Uiso 0.50 1 d P R 134 O35 O 0.2048(7) 1.0400(12) 0.6628(9) 0.174(12) Uiso 0.50 1 d P S 135 O36 O 0.3828(8) 0.9133(13) 0.9861(9) 0.187(13) Uiso 0.50 1 d P T 136 O37 O 0.4236(7) 0.5256(12) 0.7753(9) 0.182(12) Uiso 0.50 1 d P U 137 O38 O 0.5415(8) 0.9757(13) 0.8264(10) 0.196(13) Uiso 0.50 1 d P V 138 O39 O 0.4707(12) 0.309(2) 0.6885(15) 0.149(19) Uiso 0.25 1 d P W 139 O40 O 0.3182(9) 0.5420(15) 0.7328(11) 0.102(12) Uiso 0.25 1 d P X 140 O41 O 0.5970(9) 0.5386(16) 0.6005(12) 0.077(11) Uiso 0.25 1 d P Y 141 O42 O 0.4622(8) 0.7207(14) 0.6639(9) 0.167(13) Uiso 0.50 1 d P Z 142 O43 O 0.3749(8) 0.9827(13) 0.9827(9) 0.180(12) Uiso 0.50 1 d P A 143 O44 O 0.3281(4) 0.5985(8) 0.4945(5) 0.094(6) Uiso 0.50 1 d P B 144 O46 O 0.4956(14) 1.003(2) 0.7687(15) 0.17(2) Uiso 0.25 1 d P . 146 O47 O 0.4967(9) 0.2100(16) 0.5978(11) 0.075(11) Uiso 0.20 1 d P C 147 O50 O 0.6181(17) 0.257(3) 0.757(2) 0.17(3) Uiso 0.20 1 d P D 150 O51 O 0.3727(11) 0.5264(16) 0.8754(12) 0.102(13) Uiso 0.25 1 d P E 151 O53 O 0.3334(13) 0.866(2) 0.9800(15) 0.132(17) Uiso 0.25 1 d P F 153 O54 O 0.4198(19) 1.128(3) 0.922(2) 0.19(3) Uiso 0.25 1 d P G 154 O55 O 0.5670(16) 0.386(2) 0.772(2) 0.18(3) Uiso 0.25 1 d P H 155 O56 O 0.4663(11) 1.179(2) 0.7575(14) 0.140(18) Uiso 0.25 1 d P I 156 O57 O 0.2220(10) 0.7172(16) 0.6728(12) 0.221(18) Uiso 0.50 1 d P J 157 O58 O 0.4433(11) 0.4115(19) 0.6659(14) 0.133(16) Uiso 0.25 1 d P K 158 O59 O 0.6221(13) 0.694(2) 0.4233(16) 0.16(2) Uiso 0.25 1 d P L 159 O60 O 0.4836(9) 0.6905(15) 0.3194(11) 0.224(16) Uiso 0.50 1 d P M 160 O61 O 0.5740(9) 0.2196(15) 0.7316(11) 0.098(12) Uiso 0.25 1 d P N 161 O62 O 0.6040(14) 0.782(3) 0.5107(17) 0.14(2) Uiso 0.25 1 d P O 62 O64 O 0.5350(10) 0.6540(17) 0.5435(13) 0.114(14) Uiso 0.25 1 d P P 64 O65 O 0.5673(12) 0.708(2) 0.5082(15) 0.137(17) Uiso 0.25 1 d P Q 65 O67 O 0.4554(15) 0.523(3) 0.3788(19) 0.19(3) Uiso 0.25 1 d P R 167 O68 O 0.2027(8) 0.7216(13) 0.6813(9) 0.172(12) Uiso 0.50 1 d P S 168 O70 O 0.4771(10) 0.5955(16) 0.8538(12) 0.235(17) Uiso 0.50 1 d P T 170 O71 O 0.4423(12) 1.1219(17) 0.8882(16) 0.28(2) Uiso 0.50 1 d P U 171 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 Mn1G 0.0657(17) 0.0678(19) 0.0459(15) -0.0028(12) 0.0042(12) -0.0139(14) Mn1H 0.0657(17) 0.0678(19) 0.0459(15) -0.0028(12) 0.0042(12) -0.0139(14) Pd1A 0.0424(4) 0.0555(5) 0.0534(5) -0.0024(4) 0.0007(3) 0.0031(4) Pd2A 0.0493(4) 0.0353(4) 0.0258(3) -0.0042(3) 0.0033(3) 0.0047(3) Pd3A 0.0734(6) 0.0599(6) 0.0441(5) 0.0111(4) 0.0095(4) -0.0001(4) Pd4A 0.0661(5) 0.0714(6) 0.0416(4) -0.0122(4) -0.0040(4) 0.0109(5) Pd5A 0.0620(5) 0.0400(4) 0.0423(4) 0.0051(3) 0.0121(4) -0.0026(4) Pd6A 0.0789(6) 0.0642(6) 0.0357(4) -0.0073(4) 0.0080(4) 0.0138(5) N1A 0.038(4) 0.070(6) 0.037(4) -0.002(4) 0.002(3) 0.004(4) N2A 0.045(4) 0.040(5) 0.043(4) -0.008(3) 0.000(3) 0.005(4) N3A 0.060(5) 0.062(6) 0.037(5) 0.007(4) 0.005(4) 0.010(4) N4A 0.072(6) 0.048(5) 0.044(5) -0.004(4) 0.020(4) 0.005(4) N5A 0.070(6) 0.077(6) 0.024(4) 0.002(4) 0.009(4) 0.006(5) N6A 0.067(6) 0.048(5) 0.046(5) -0.007(4) 0.015(4) -0.010(4) N7A 0.051(5) 0.042(5) 0.027(4) -0.001(3) 0.007(3) 0.004(4) N8A 0.072(6) 0.042(5) 0.038(4) 0.003(4) 0.012(4) -0.005(4) N9A 0.073(6) 0.044(5) 0.056(5) -0.012(4) 0.001(5) 0.007(5) N10A 0.086(7) 0.066(7) 0.044(5) 0.016(4) 0.004(5) 0.005(6) N11A 0.063(6) 0.081(7) 0.043(5) -0.016(5) 0.000(4) -0.008(6) N12A 0.071(6) 0.078(7) 0.025(4) -0.007(4) 0.005(4) 0.004(5) N61A 0.052(5) 0.062(6) 0.043(5) 0.007(4) 0.008(4) 0.014(4) N62A 0.053(5) 0.062(6) 0.043(5) 0.007(4) 0.010(4) 0.016(4) N63A 0.049(5) 0.066(6) 0.042(5) 0.009(4) 0.012(4) 0.006(4) N64A 0.062(6) 0.072(6) 0.037(5) -0.018(4) 0.015(4) -0.012(5) N65A 0.061(6) 0.067(6) 0.041(5) -0.006(4) 0.004(4) -0.017(5) N66A 0.045(5) 0.063(6) 0.047(5) -0.009(4) 0.014(4) -0.013(4) N67A 0.072(6) 0.044(5) 0.046(5) 0.003(4) -0.003(4) -0.003(4) N68A 0.079(6) 0.044(5) 0.041(5) -0.007(4) -0.008(4) -0.001(4) N69A 0.064(5) 0.039(5) 0.044(5) -0.006(4) 0.001(4) 0.001(4) N70A 0.066(6) 0.057(6) 0.044(5) -0.006(4) 0.007(4) -0.001(5) N71A 0.076(7) 0.060(6) 0.049(5) -0.007(4) 0.003(5) 0.007(5) N72A 0.063(5) 0.053(6) 0.046(5) -0.004(4) 0.001(4) -0.002(5) C1A 0.051(6) 0.082(8) 0.040(6) 0.003(5) 0.012(5) 0.011(6) C2A 0.057(6) 0.071(7) 0.042(6) -0.005(5) 0.014(5) 0.013(6) C3A 0.047(6) 0.065(7) 0.043(6) -0.002(5) 0.001(5) -0.005(5) C4A 0.037(5) 0.079(8) 0.046(6) 0.010(5) 0.012(4) 0.007(5) C5A 0.041(6) 0.080(8) 0.070(8) -0.006(6) 0.026(5) 0.011(6) C6A 0.051(6) 0.053(6) 0.036(5) 0.009(4) 0.001(4) 0.011(5) C7A 0.051(6) 0.057(7) 0.040(5) 0.007(5) 0.010(4) 0.013(5) C8A 0.045(5) 0.051(6) 0.043(5) 0.004(4) 0.000(4) 0.015(5) C9A 0.040(5) 0.061(7) 0.041(5) -0.001(5) -0.009(4) 0.012(5) C10A 0.049(6) 0.057(6) 0.032(5) -0.002(4) 0.004(4) 0.010(5) C11A 0.066(7) 0.087(9) 0.047(6) 0.012(6) 0.021(5) 0.015(6) C12A 0.055(7) 0.113(10) 0.028(5) 0.005(6) 0.005(5) 0.016(6) C13A 0.048(6) 0.050(6) 0.062(7) 0.005(5) 0.008(5) 0.006(5) C14A 0.096(9) 0.075(9) 0.050(7) 0.019(6) 0.024(6) 0.037(7) C15A 0.064(7) 0.082(9) 0.070(8) 0.023(7) 0.002(6) 0.015(7) C16A 0.067(7) 0.063(7) 0.064(7) -0.004(6) 0.024(6) -0.011(6) C17A 0.080(8) 0.072(8) 0.053(7) -0.025(6) 0.025(6) -0.016(7) C18A 0.046(6) 0.057(7) 0.049(6) -0.013(5) 0.012(5) -0.001(5) C19A 0.056(6) 0.068(7) 0.044(6) -0.013(5) 0.017(5) -0.013(5) C20A 0.054(6) 0.069(8) 0.047(6) -0.006(5) 0.006(5) 0.002(5) C21A 0.067(7) 0.060(7) 0.047(6) -0.008(5) 0.012(5) -0.005(5) C22A 0.062(7) 0.079(8) 0.044(6) -0.009(6) 0.009(5) -0.002(6) C23A 0.064(7) 0.064(7) 0.043(6) -0.017(5) 0.011(5) -0.010(6) C24A 0.055(6) 0.091(9) 0.041(6) -0.020(6) 0.015(5) -0.021(6) C25A 0.052(6) 0.090(9) 0.051(6) -0.020(6) 0.021(5) -0.023(6) C26A 0.082(8) 0.070(8) 0.039(6) -0.005(5) 0.025(6) -0.012(6) C27A 0.060(7) 0.092(9) 0.049(6) -0.024(6) 0.012(5) -0.011(6) C28A 0.067(7) 0.066(7) 0.034(5) -0.011(5) 0.020(5) -0.011(6) C29A 0.078(8) 0.059(7) 0.048(6) -0.019(5) 0.019(6) -0.017(6) C30A 0.068(7) 0.060(7) 0.049(6) -0.032(5) 0.021(5) -0.022(5) C31A 0.057(6) 0.053(6) 0.027(5) -0.002(4) 0.006(4) -0.003(5) C32A 0.061(6) 0.045(6) 0.037(5) 0.006(4) 0.012(4) -0.002(5) C33A 0.057(6) 0.045(6) 0.029(5) 0.002(4) 0.004(4) 0.007(5) C34A 0.069(7) 0.041(6) 0.040(5) -0.008(4) -0.003(5) 0.011(5) C35A 0.063(6) 0.036(5) 0.032(5) 0.000(4) 0.012(4) -0.004(4) C36A 0.083(8) 0.032(6) 0.059(7) -0.006(5) 0.006(6) -0.013(5) C37A 0.081(8) 0.052(7) 0.040(6) 0.001(5) -0.010(5) -0.006(6) C38A 0.076(7) 0.027(5) 0.049(6) 0.003(4) 0.000(5) -0.002(5) C39A 0.109(10) 0.042(6) 0.045(6) 0.002(5) 0.008(6) -0.009(6) C40A 0.100(9) 0.039(6) 0.028(5) 0.000(4) -0.001(5) -0.003(6) C41A 0.108(9) 0.030(6) 0.048(6) 0.002(5) -0.019(6) 0.015(6) C42A 0.104(9) 0.041(6) 0.039(6) -0.006(5) 0.004(6) 0.009(6) C43A 0.069(7) 0.041(6) 0.060(7) 0.009(5) -0.005(5) 0.009(5) C44A 0.073(8) 0.053(7) 0.056(7) -0.001(5) -0.007(6) 0.001(6) C45A 0.110(10) 0.044(7) 0.035(5) -0.014(5) 0.005(6) 0.008(6) C46A 0.065(8) 0.060(8) 0.068(8) 0.011(6) 0.004(6) 0.005(6) C47A 0.074(8) 0.080(9) 0.064(8) 0.027(7) -0.005(6) -0.004(7) C48A 0.068(8) 0.066(8) 0.048(6) 0.004(5) 0.011(5) 0.008(6) C49A 0.070(8) 0.058(7) 0.050(6) 0.003(5) 0.003(5) 0.002(6) C50A 0.073(8) 0.072(9) 0.056(7) 0.011(6) 0.020(6) 0.006(7) C51A 0.056(7) 0.062(8) 0.058(7) -0.018(6) -0.002(5) 0.004(6) C52A 0.081(9) 0.045(7) 0.073(8) -0.011(6) 0.016(6) -0.004(6) C53A 0.066(7) 0.059(7) 0.050(6) -0.010(5) 0.008(5) 0.002(6) C54A 0.099(10) 0.058(7) 0.036(6) -0.003(5) 0.002(6) 0.007(7) C55A 0.056(7) 0.072(8) 0.051(6) 0.006(6) 0.004(5) 0.009(6) C56A 0.083(8) 0.066(8) 0.034(5) -0.007(5) 0.007(5) -0.005(7) C57A 0.092(9) 0.069(8) 0.034(6) -0.006(5) 0.000(5) 0.019(7) C58A 0.075(8) 0.074(8) 0.021(5) -0.007(5) 0.003(5) 0.015(6) C59A 0.067(7) 0.052(7) 0.049(6) -0.005(5) -0.002(5) -0.003(6) C60A 0.065(7) 0.059(7) 0.054(6) -0.016(5) 0.001(5) 0.005(6) C61A 0.045(6) 0.061(7) 0.052(6) 0.003(5) 0.015(5) 0.001(5) C62A 0.051(6) 0.051(6) 0.056(6) 0.003(5) 0.010(5) 0.011(5) C63A 0.053(6) 0.057(7) 0.044(6) 0.009(5) 0.009(5) 0.013(5) C64A 0.054(6) 0.075(8) 0.045(6) -0.011(5) 0.006(5) 0.009(6) C65A 0.045(6) 0.078(8) 0.044(6) -0.008(5) 0.008(5) -0.007(5) C66A 0.053(6) 0.064(7) 0.040(5) -0.013(5) 0.017(5) -0.002(5) C67A 0.059(6) 0.035(5) 0.053(6) 0.002(5) 0.003(5) -0.003(5) C68A 0.075(7) 0.039(6) 0.046(6) 0.000(5) 0.000(5) -0.008(5) C69A 0.071(7) 0.036(6) 0.053(6) -0.009(5) -0.005(5) 0.004(5) C70A 0.077(8) 0.052(7) 0.037(5) 0.002(5) -0.001(5) 0.002(6) C71A 0.064(7) 0.065(8) 0.040(6) -0.001(5) -0.002(5) 0.011(6) C72A 0.079(9) 0.078(9) 0.029(5) -0.003(5) 0.000(5) 0.016(7) N1X 0.059(5) 0.059(6) 0.051(5) -0.006(4) -0.017(4) -0.003(4) N2X 0.058(6) 0.097(8) 0.145(11) -0.073(8) 0.062(7) -0.039(6) N3X 0.061(5) 0.057(6) 0.050(5) -0.030(4) 0.013(4) -0.007(4) N4X 0.066(5) 0.043(5) 0.046(5) -0.015(4) 0.024(4) -0.006(4) N5X 0.119(10) 0.078(8) 0.060(6) 0.020(6) 0.021(6) -0.016(7) N6X 0.139(12) 0.096(9) 0.070(7) 0.026(6) 0.038(8) -0.023(8) N7X 0.077(7) 0.080(7) 0.056(6) -0.004(5) -0.004(5) 0.018(6) N8X 0.079(7) 0.153(12) 0.044(6) -0.031(6) 0.006(5) 0.001(7) N9X 0.065(6) 0.059(6) 0.050(5) 0.004(4) 0.011(4) -0.008(5) N10X 0.079(6) 0.069(7) 0.047(5) 0.014(4) 0.019(5) -0.003(5) N11X 0.049(5) 0.085(7) 0.056(5) -0.005(5) 0.017(4) 0.012(5) N12X 0.141(11) 0.082(8) 0.054(6) -0.012(6) -0.001(7) 0.040(8) _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 C10F C14G 1.53(4) . ? C10G C11G 1.51(3) . ? C11G C12G 1.425(7) . ? C11G C15G 1.426(7) . ? C11G Mn1G 2.105(19) . ? C12G C13G 1.430(7) . ? C12G Mn1G 2.08(2) . ? C13G C14G 1.423(6) . ? C13G Mn1G 2.02(2) . ? C14G C15G 1.429(7) . ? C14G Mn1G 2.00(2) . ? C15G Mn1G 2.05(2) . ? Mn1G C16G 1.805(18) . ? Mn1G C18G 1.810(19) . ? Mn1G C17H 1.814(18) . ? Mn1G C16H 1.815(17) . ? Mn1G C18H 1.819(18) . ? Mn1G C17G 1.824(17) . ? Mn1G C14H 2.01(3) . ? Mn1G C13H 2.03(3) . ? Mn1G C15H 2.06(3) . ? C16G O16G 1.159(19) . ? C17G O17G 1.162(18) . ? C18G O18G 1.174(19) . ? C10H C13H 1.52(4) . ? C11H C12H 1.4200 . ? C11H C15H 1.4200 . ? C11H Mn1H 2.12(2) . ? C12H C13H 1.4200 . ? C12H Mn1H 2.10(2) . ? C13H C14H 1.4200 . ? C13H Mn1H 2.03(2) . ? C14H C15H 1.4200 . ? C14H Mn1H 2.01(2) . ? C15H Mn1H 2.07(3) . ? Mn1H C17H 1.810(19) . ? Mn1H C16H 1.812(18) . ? Mn1H C18H 1.823(19) . ? C16H O16H 1.158(18) . ? C17H O17H 1.163(19) . ? C18H O18H 1.172(19) . ? N1T C5T 1.3344 . ? N1T C1T 1.3367 . ? C1T C2T 1.3973 . ? C2T C3T 1.3922 . ? C3T C4T 1.3889 . ? C3T C16T 1.4930 . ? C4T C5T 1.3912 . ? N2T C6T 1.3345 . ? N2T C10T 1.3365 . ? C6T C7T 1.3911 . ? C7T C8T 1.3890 . ? C8T C9T 1.3923 . ? C8T C17T 1.4930 . ? C9T C10T 1.3974 . ? N3T C11T 1.3316 . ? N3T C15T 1.3317 . ? C11T C12T 1.3887 . ? C12T C13T 1.3844 . ? C13T C14T 1.3846 . ? C13T C18T 1.4869 . ? C14T C15T 1.3888 . ? C16T N16T 1.3392 . ? C16T N18T 1.3423 . ? N16T C17T 1.3394 . ? C17T N17T 1.3423 . ? N17T C18T 1.3442 . ? C18T N18T 1.3442 . ? Pd1A N2X 1.898(14) . ? Pd1A N1A 2.012(8) . ? Pd1A N4A 2.013(9) . ? Pd1A N1X 2.062(8) . ? Pd2A N7A 2.007(7) . ? Pd2A N2A 2.026(8) . ? Pd2A N3X 2.049(8) . ? Pd2A N4X 2.057(8) . ? Pd3A N10A 2.014(10) . ? Pd3A N5X 2.054(11) . ? Pd3A N3A 2.054(8) . ? Pd3A N6X 2.095(12) . ? Pd4A N7X 2.030(11) . ? Pd4A N9A 2.047(9) . ? Pd4A N8X 2.053(10) . ? Pd4A N11A 2.054(10) . ? Pd5A N6A 2.022(9) . ? Pd5A N8A 2.037(8) . ? Pd5A N9X 2.048(9) . ? Pd5A N10X 2.049(9) . ? Pd6A N5A 2.021(7) . ? Pd6A N11X 2.021(9) . ? Pd6A N12A 2.028(10) . ? Pd6A N12X 2.067(11) . ? N1A C5A 1.310(13) . ? N1A C1A 1.382(12) . ? N2A C10A 1.336(12) . ? N2A C6A 1.349(12) . ? N3A C15A 1.298(15) . ? N3A C11A 1.373(13) . ? N4A C16A 1.354(13) . ? N4A C20A 1.369(13) . ? N5A C25A 1.328(13) . ? N5A C21A 1.357(14) . ? N6A C26A 1.347(13) . ? N6A C30A 1.382(12) . ? N7A C35A 1.324(11) . ? N7A C31A 1.340(12) . ? N8A C36A 1.321(13) . ? N8A C40A 1.357(12) . ? N9A C41A 1.317(13) . ? N9A C45A 1.331(13) . ? N10A C46A 1.315(14) . ? N10A C50A 1.361(15) . ? N11A C55A 1.287(14) . ? N11A C51A 1.363(14) . ? N12A C56A 1.309(14) . ? N12A C60A 1.351(14) . ? N61A C61A 1.325(12) . ? N61A C62A 1.347(12) . ? N62A C62A 1.314(13) . ? N62A C63A 1.325(12) . ? N63A C63A 1.336(12) . ? N63A C61A 1.373(12) . ? N64A C64A 1.355(13) . ? N64A C65A 1.358(13) . ? N65A C65A 1.313(13) . ? N65A C66A 1.330(12) . ? N66A C64A 1.274(13) . ? N66A C66A 1.301(12) . ? N67A C67A 1.322(12) . ? N67A C68A 1.322(12) . ? N68A C68A 1.342(12) . ? N68A C69A 1.351(13) . ? N69A C69A 1.317(12) . ? N69A C67A 1.354(12) . ? N70A C71A 1.329(14) . ? N70A C70A 1.330(14) . ? N71A C71A 1.371(14) . ? N71A C72A 1.371(15) . ? N72A C70A 1.334(13) . ? N72A C72A 1.363(15) . ? C1A C2A 1.366(14) . ? C2A C3A 1.381(14) . ? C3A C4A 1.391(14) . ? C3A C61A 1.468(14) . ? C4A C5A 1.376(14) . ? C6A C7A 1.386(14) . ? C7A C8A 1.412(13) . ? C8A C9A 1.386(13) . ? C8A C62A 1.477(14) . ? C9A C10A 1.372(13) . ? C11A C12A 1.340(14) . ? C12A C13A 1.412(14) . ? C13A C14A 1.385(15) . ? C13A C63A 1.489(14) . ? C14A C15A 1.420(16) . ? C16A C17A 1.353(15) . ? C17A C18A 1.430(15) . ? C18A C19A 1.369(13) . ? C18A C64A 1.525(15) . ? C19A C20A 1.402(14) . ? C21A C22A 1.398(14) . ? C22A C23A 1.363(15) . ? C23A C24A 1.382(14) . ? C23A C65A 1.507(14) . ? C24A C25A 1.379(14) . ? C26A C27A 1.403(15) . ? C27A C28A 1.448(13) . ? C28A C29A 1.337(14) . ? C28A C66A 1.512(14) . ? C29A C30A 1.369(15) . ? C31A C32A 1.403(13) . ? C32A C33A 1.389(12) . ? C33A C34A 1.405(13) . ? C33A C67A 1.466(13) . ? C34A C35A 1.386(13) . ? C36A C37A 1.361(14) . ? C37A C38A 1.382(14) . ? C38A C39A 1.368(14) . ? C38A C68A 1.486(14) . ? C39A C40A 1.363(14) . ? C41A C42A 1.345(14) . ? C42A C43A 1.380(14) . ? C43A C44A 1.353(15) . ? C43A C69A 1.480(15) . ? C44A C45A 1.388(14) . ? C46A C47A 1.358(16) . ? C47A C48A 1.423(17) . ? C48A C49A 1.412(15) . ? C48A C70A 1.484(16) . ? C49A C50A 1.360(16) . ? C51A C52A 1.334(15) . ? C52A C53A 1.400(15) . ? C53A C54A 1.401(15) . ? C53A C71A 1.504(16) . ? C54A C55A 1.364(16) . ? C56A C57A 1.329(15) . ? C57A C58A 1.430(16) . ? C58A C59A 1.360(15) . ? C58A C72A 1.489(16) . ? C59A C60A 1.358(15) . ? C1X N1X 1.467(15) . ? C2X N1X 1.520(15) . ? C3X N1X 1.505(15) . ? C3X C4X 1.570(19) . ? C4X N2X 1.490(16) . ? C5X N2X 1.494(15) . ? C6X N2X 1.647(17) . ? C7X N3X 1.442(14) . ? C8X N3X 1.502(15) . ? C9X C10X 1.340(19) . ? C9X N3X 1.480(16) . ? C10X N4X 1.493(17) . ? C11X N4X 1.448(14) . ? C12X N4X 1.438(14) . ? C13X N5X 1.41(2) . ? C14X N5X 1.49(2) . ? C15X C16X 1.41(3) . ? C15X N5X 1.45(3) . ? C16X N6X 1.38(2) . ? C17X N6X 1.41(2) . ? C18X N6X 1.461(19) . ? C19X N7X 1.456(18) . ? C20X N7X 1.437(19) . ? C21X C22X 1.38(3) . ? C21X N7X 1.43(2) . ? C22X N8X 1.38(2) . ? C23X N8X 1.415(17) . ? C24X N8X 1.53(2) . ? C25X N9X 1.448(14) . ? C26X N9X 1.484(14) . ? C27X C28X 1.496(18) . ? C27X N9X 1.537(14) . ? C28X N10X 1.487(17) . ? C29X N10X 1.446(15) . ? C30X N10X 1.511(16) . ? C31X N11X 1.536(17) . ? C32X N11X 1.496(19) . ? C33X C34X 1.27(3) . ? C33X N11X 1.461(18) . ? C34X N12X 1.49(3) . ? C35X N12X 1.38(2) . ? C36X N12X 1.49(2) . ? N1N O11N 1.166(11) . ? N1N O13N 1.260(11) . ? N1N O12N 1.352(12) . ? N2N O21N 1.202(15) . ? N2N O23N 1.293(15) . ? N2N O22N 1.307(16) . ? N3N O31N 1.218(14) . ? N3N O32N 1.271(14) . ? N3N O33N 1.305(15) . ? N3M O31M 1.193(16) . ? N3M O33M 1.308(16) . ? N3M O32M 1.310(16) . ? N3O O31O 1.198(16) . ? N3O O33O 1.294(16) . ? N3O O32O 1.314(16) . ? N4M O41M 1.196(15) . ? N4M O43M 1.316(16) . ? N4M O42M 1.333(16) . ? N5N O51N 1.158(12) . ? N5N O52N 1.307(12) . ? N5N O53N 1.326(13) . ? N6N O63N 0.99(2) . ? N6N O62N 1.30(3) . ? N6N O61N 1.41(3) . ? N7N O71N 1.211(16) . ? N7N O73N 1.285(16) . ? N7N O72N 1.336(16) . ? N7M O71M 1.190(15) . ? N7M O73M 1.286(16) . ? N7M O72M 1.350(16) . ? N8N O81N 1.211(16) . ? N8N O83N 1.298(16) . ? N8N O82N 1.317(16) . ? N9N O91N 1.210(17) . ? N9N O93N 1.307(17) . ? N9N O92N 1.323(17) . ? N9M O91M 1.197(16) . ? N9M O93M 1.303(17) . ? N9M O92M 1.317(16) . ? N9O O91O 1.218(16) . ? N9O O93O 1.307(17) . ? N9O O92O 1.318(17) . ? N9P O91P 1.249(13) . ? N9P O93P 1.317(13) . ? N9P O92P 1.330(13) . ? O46 O46 1.54(11) 2_656 ? 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 C12G C11G C15G 107.7 . . ? C12G C11G C10G 127(2) . . ? C15G C11G C10G 125(2) . . ? C12G C11G Mn1G 69.3(8) . . ? C15G C11G Mn1G 67.9(8) . . ? C10G C11G Mn1G 127.7(8) . . ? C11G C12G C13G 108.2 . . ? C11G C12G Mn1G 70.9(8) . . ? C13G C12G Mn1G 67.3(7) . . ? C14G C13G C12G 108.0 . . ? C14G C13G Mn1G 68.6(9) . . ? C12G C13G Mn1G 71.9(7) . . ? C13G C14G C15G 107.9 . . ? C13G C14G C10F 121(3) . . ? C15G C14G C10F 132(3) . . ? C13G C14G Mn1G 70.1(9) . . ? C15G C14G Mn1G 71.2(8) . . ? C10F C14G Mn1G 125.1(16) . . ? C11G C15G C14G 108.3 . . ? C11G C15G Mn1G 72.0(7) . . ? C14G C15G Mn1G 67.6(7) . . ? C16G Mn1G C18G 99.3(9) . . ? C16G Mn1G C17H 94.1(9) . . ? C18G Mn1G C17H 91.3(17) . . ? C16G Mn1G C16H 7.6(10) . . ? C18G Mn1G C16H 98.8(14) . . ? C17H Mn1G C16H 101.7(8) . . ? C16G Mn1G C18H 102.2(12) . . ? C18G Mn1G C18H 10.0(16) . . ? C17H Mn1G C18H 100.6(9) . . ? C16H Mn1G C18H 100.4(8) . . ? C16G Mn1G C17G 96.2(7) . . ? C18G Mn1G C17G 97.0(9) . . ? C17H Mn1G C17G 165.5(11) . . ? C16H Mn1G C17G 88.8(7) . . ? C18H Mn1G C17G 87.2(14) . . ? C16G Mn1G C14G 135.8(10) . . ? C18G Mn1G C14G 82.2(13) . . ? C17H Mn1G C14G 41.9(10) . . ? C16H Mn1G C14G 143.4(10) . . ? C18H Mn1G C14G 86.8(10) . . ? C17G Mn1G C14G 127.6(9) . . ? C16G Mn1G C14H 139.0(12) . . ? C18G Mn1G C14H 89.4(16) . . ? C17H Mn1G C14H 125.9(13) . . ? C16H Mn1G C14H 131.6(12) . . ? C18H Mn1G C14H 81.0(13) . . ? C17G Mn1G C14H 42.8(12) . . ? C14G Mn1G C14H 84.8(16) . . ? C16G Mn1G C13G 148.1(9) . . ? C18G Mn1G C13G 109.7(13) . . ? C17H Mn1G C13G 73.0(10) . . ? C16H Mn1G C13G 150.9(9) . . ? C18H Mn1G C13G 108.7(11) . . ? C17G Mn1G C13G 93.0(8) . . ? C14G Mn1G C13G 41.4(4) . . ? C14H Mn1G C13G 56.2(14) . . ? C16G Mn1G C13H 147.4(16) . . ? C18G Mn1G C13H 112.8(19) . . ? C17H Mn1G C13H 90.4(11) . . ? C16H Mn1G C13H 145.9(12) . . ? C18H Mn1G C13H 108.6(13) . . ? C17G Mn1G C13H 75.4(11) . . ? C14G Mn1G C13H 57.7(13) . . ? C14H Mn1G C13H 41.2(5) . . ? C13G Mn1G C13H 17.7(13) . . ? C16G Mn1G C15G 95.4(10) . . ? C18G Mn1G C15G 96.9(13) . . ? C17H Mn1G C15G 6.0(12) . . ? C16H Mn1G C15G 103.0(9) . . ? C18H Mn1G C15G 106.0(12) . . ? C17G Mn1G C15G 160.1(9) . . ? C14G Mn1G C15G 41.3(4) . . ? C14H Mn1G C15G 123.4(15) . . ? C13G Mn1G C15G 68.9(6) . . ? C13H Mn1G C15G 86.2(13) . . ? C16G Mn1G C15H 98.8(12) . . ? C18G Mn1G C15H 105.8(14) . . ? C17H Mn1G C15H 156.5(13) . . ? C16H Mn1G C15H 91.7(11) . . ? C18H Mn1G C15H 95.9(13) . . ? C17G Mn1G C15H 9.8(13) . . ? C14G Mn1G C15H 123.5(15) . . ? C14H Mn1G C15H 40.8(5) . . ? C13G Mn1G C15H 86.0(13) . . ? C13H Mn1G C15H 68.3(7) . . ? C15G Mn1G C15H 150.8(14) . . ? O16G C16G Mn1G 178.8(9) . . ? O17G C17G Mn1G 179.3(12) . . ? O18G C18G Mn1G 161(3) . . ? C12H C11H C15H 108.0 . . ? C12H C11H Mn1G 69.5(9) . . ? C15H C11H Mn1G 68.1(9) . . ? C12H C11H Mn1H 69.5(9) . . ? C15H C11H Mn1H 68.2(9) . . ? Mn1G C11H Mn1H 0.2(5) . . ? C13H C12H C11H 108.0 . . ? C13H C12H Mn1H 67.4(8) . . ? C11H C12H Mn1H 71.1(9) . . ? C13H C12H Mn1G 67.3(9) . . ? C11H C12H Mn1G 71.1(9) . . ? Mn1H C12H Mn1G 0.2(6) . . ? C12H C13H C14H 108.0 . . ? C12H C13H C10H 126.0(9) . . ? C14H C13H C10H 126.0(9) . . ? C12H C13H Mn1G 72.5(9) . . ? C14H C13H Mn1G 68.6(10) . . ? C10H C13H Mn1G 124.5(13) . . ? C12H C13H Mn1H 72.4(8) . . ? C14H C13H Mn1H 68.7(9) . . ? C10H C13H Mn1H 124.5(12) . . ? Mn1G C13H Mn1H 0.2(6) . . ? C13H C14H C15H 108.0 . . ? C13H C14H Mn1G 70.2(10) . . ? C15H C14H Mn1G 71.7(9) . . ? C13H C14H Mn1H 70.1(9) . . ? C15H C14H Mn1H 71.7(9) . . ? Mn1G C14H Mn1H 0.1(6) . . ? C11H C15H C14H 108.0 . . ? C11H C15H Mn1G 72.2(9) . . ? C14H C15H Mn1G 67.5(9) . . ? C11H C15H Mn1H 72.1(8) . . ? C14H C15H Mn1H 67.6(8) . . ? Mn1G C15H Mn1H 0.1(5) . . ? C17H Mn1H C16H 101.9(7) . . ? C17H Mn1H C18H 100.6(9) . . ? C16H Mn1H C18H 100.3(8) . . ? C17H Mn1H C14H 125.8(12) . . ? C16H Mn1H C14H 131.4(12) . . ? C18H Mn1H C14H 80.7(13) . . ? C17H Mn1H C13H 90.5(11) . . ? C16H Mn1H C13H 146.0(11) . . ? C18H Mn1H C13H 108.4(13) . . ? C14H Mn1H C13H 41.1(4) . . ? C17H Mn1H C15H 156.5(11) . . ? C16H Mn1H C15H 91.6(11) . . ? C18H Mn1H C15H 95.6(13) . . ? C14H Mn1H C15H 40.7(5) . . ? C13H Mn1H C15H 68.2(6) . . ? C17H Mn1H C12H 90.5(11) . . ? C16H Mn1H C12H 107.4(11) . . ? C18H Mn1H C12H 147.3(13) . . ? C14H Mn1H C12H 68.0(5) . . ? C13H Mn1H C12H 40.2(4) . . ? C15H Mn1H C12H 67.0(5) . . ? C17H Mn1H C11H 123.8(12) . . ? C16H Mn1H C11H 79.7(10) . . ? C18H Mn1H C11H 134.8(14) . . ? C14H Mn1H C11H 67.5(6) . . ? C13H Mn1H C11H 67.2(5) . . ? C15H Mn1H C11H 39.6(4) . . ? C12H Mn1H C11H 39.4(4) . . ? O16H C16H Mn1H 178.4(9) . . ? O16H C16H Mn1G 178.3(10) . . ? Mn1H C16H Mn1G 0.2(6) . . ? O17H C17H Mn1H 173(3) . . ? O17H C17H Mn1G 173(3) . . ? Mn1H C17H Mn1G 0.1(5) . . ? O18H C18H Mn1G 161(2) . . ? O18H C18H Mn1H 161(2) . . ? Mn1G C18H Mn1H 0.2(6) . . ? C5T N1T C1T 116.4 . . ? N1T C1T C2T 124.2 . . ? C3T C2T C1T 118.4 . . ? C4T C3T C2T 118.1 . . ? C4T C3T C16T 120.9 . . ? C2T C3T C16T 121.0 . . ? C3T C4T C5T 118.8 . . ? N1T C5T C4T 124.2 . . ? C6T N2T C10T 116.4 . . ? N2T C6T C7T 124.2 . . ? C8T C7T C6T 118.8 . . ? C7T C8T C9T 118.1 . . ? C7T C8T C17T 120.9 . . ? C9T C8T C17T 121.0 . . ? C8T C9T C10T 118.4 . . ? N2T C10T C9T 124.1 . . ? C11T N3T C15T 116.0 . . ? N3T C11T C12T 124.3 . . ? C13T C12T C11T 118.8 . . ? C12T C13T C14T 117.8 . . ? C12T C13T C18T 121.1 . . ? C14T C13T C18T 121.1 . . ? C13T C14T C15T 118.8 . . ? N3T C15T C14T 124.3 . . ? N16T C16T N18T 125.1 . . ? N16T C16T C3T 117.8 . . ? N18T C16T C3T 117.0 . . ? C16T N16T C17T 115.1 . . ? N16T C17T N17T 125.1 . . ? N16T C17T C8T 117.8 . . ? N17T C17T C8T 117.0 . . ? C17T N17T C18T 114.7 . . ? N18T C18T N17T 125.1 . . ? N18T C18T C13T 117.4 . . ? N17T C18T C13T 117.4 . . ? C16T N18T C18T 114.7 . . ? N2X Pd1A N1A 176.7(4) . . ? N2X Pd1A N4A 95.1(4) . . ? N1A Pd1A N4A 86.7(3) . . ? N2X Pd1A N1X 85.1(4) . . ? N1A Pd1A N1X 93.2(3) . . ? N4A Pd1A N1X 176.7(4) . . ? N7A Pd2A N2A 85.1(3) . . ? N7A Pd2A N3X 177.5(3) . . ? N2A Pd2A N3X 93.5(3) . . ? N7A Pd2A N4X 94.7(3) . . ? N2A Pd2A N4X 177.9(3) . . ? N3X Pd2A N4X 86.6(3) . . ? N10A Pd3A N5X 178.2(4) . . ? N10A Pd3A N3A 84.1(4) . . ? N5X Pd3A N3A 94.3(4) . . ? N10A Pd3A N6X 94.3(4) . . ? N5X Pd3A N6X 87.2(4) . . ? N3A Pd3A N6X 178.1(5) . . ? N7X Pd4A N9A 94.9(4) . . ? N7X Pd4A N8X 85.9(4) . . ? N9A Pd4A N8X 178.9(5) . . ? N7X Pd4A N11A 179.6(4) . . ? N9A Pd4A N11A 85.2(4) . . ? N8X Pd4A N11A 94.0(4) . . ? N6A Pd5A N8A 87.0(3) . . ? N6A Pd5A N9X 93.4(3) . . ? N8A Pd5A N9X 179.2(4) . . ? N6A Pd5A N10X 178.1(4) . . ? N8A Pd5A N10X 93.4(4) . . ? N9X Pd5A N10X 86.2(4) . . ? N5A Pd6A N11X 95.0(4) . . ? N5A Pd6A N12A 84.9(3) . . ? N11X Pd6A N12A 179.4(4) . . ? N5A Pd6A N12X 179.1(4) . . ? N11X Pd6A N12X 85.9(4) . . ? N12A Pd6A N12X 94.2(4) . . ? C5A N1A C1A 115.2(9) . . ? C5A N1A Pd1A 125.3(7) . . ? C1A N1A Pd1A 118.7(7) . . ? C10A N2A C6A 118.2(8) . . ? C10A N2A Pd2A 118.8(7) . . ? C6A N2A Pd2A 122.8(6) . . ? C15A N3A C11A 119.1(9) . . ? C15A N3A Pd3A 120.8(7) . . ? C11A N3A Pd3A 119.2(7) . . ? C16A N4A C20A 118.9(9) . . ? C16A N4A Pd1A 122.6(7) . . ? C20A N4A Pd1A 118.4(7) . . ? C25A N5A C21A 118.4(9) . . ? C25A N5A Pd6A 121.9(7) . . ? C21A N5A Pd6A 118.8(7) . . ? C26A N6A C30A 117.6(9) . . ? C26A N6A Pd5A 119.8(7) . . ? C30A N6A Pd5A 122.0(7) . . ? C35A N7A C31A 117.7(8) . . ? C35A N7A Pd2A 122.3(6) . . ? C31A N7A Pd2A 119.8(6) . . ? C36A N8A C40A 117.2(9) . . ? C36A N8A Pd5A 123.1(7) . . ? C40A N8A Pd5A 119.4(7) . . ? C41A N9A C45A 120.4(9) . . ? C41A N9A Pd4A 118.7(7) . . ? C45A N9A Pd4A 119.4(7) . . ? C46A N10A C50A 118.7(11) . . ? C46A N10A Pd3A 121.0(9) . . ? C50A N10A Pd3A 120.1(9) . . ? C55A N11A C51A 119.6(10) . . ? C55A N11A Pd4A 120.9(9) . . ? C51A N11A Pd4A 119.0(8) . . ? C56A N12A C60A 118.3(11) . . ? C56A N12A Pd6A 122.3(8) . . ? C60A N12A Pd6A 119.3(8) . . ? C61A N61A C62A 115.6(9) . . ? C62A N62A C63A 115.8(9) . . ? C63A N63A C61A 113.0(8) . . ? C64A N64A C65A 112.0(9) . . ? C65A N65A C66A 114.1(9) . . ? C64A N66A C66A 114.6(9) . . ? C67A N67A C68A 116.4(9) . . ? C68A N68A C69A 113.6(8) . . ? C69A N69A C67A 113.9(8) . . ? C71A N70A C70A 115.4(10) . . ? C71A N71A C72A 113.3(10) . . ? C70A N72A C72A 113.8(10) . . ? C2A C1A N1A 123.0(10) . . ? C1A C2A C3A 120.4(10) . . ? C2A C3A C4A 116.6(10) . . ? C2A C3A C61A 119.8(9) . . ? C4A C3A C61A 123.6(9) . . ? C5A C4A C3A 119.4(10) . . ? N1A C5A C4A 125.2(9) . . ? N2A C6A C7A 123.3(9) . . ? C6A C7A C8A 117.7(9) . . ? C9A C8A C7A 118.0(9) . . ? C9A C8A C62A 121.1(9) . . ? C7A C8A C62A 120.9(9) . . ? C10A C9A C8A 120.3(9) . . ? N2A C10A C9A 122.3(9) . . ? C12A C11A N3A 120.5(10) . . ? C11A C12A C13A 122.1(11) . . ? C14A C13A C12A 116.9(10) . . ? C14A C13A C63A 119.6(10) . . ? C12A C13A C63A 123.5(9) . . ? C13A C14A C15A 117.7(11) . . ? N3A C15A C14A 123.6(11) . . ? C17A C16A N4A 121.8(10) . . ? C16A C17A C18A 119.4(10) . . ? C19A C18A C17A 119.2(10) . . ? C19A C18A C64A 118.3(9) . . ? C17A C18A C64A 122.2(9) . . ? C18A C19A C20A 118.3(10) . . ? N4A C20A C19A 121.9(10) . . ? N5A C21A C22A 120.3(10) . . ? C23A C22A C21A 119.7(11) . . ? C22A C23A C24A 120.2(10) . . ? C22A C23A C65A 120.1(10) . . ? C24A C23A C65A 119.7(9) . . ? C25A C24A C23A 116.9(10) . . ? N5A C25A C24A 124.4(10) . . ? N6A C26A C27A 123.3(10) . . ? C26A C27A C28A 116.5(10) . . ? C29A C28A C27A 119.3(10) . . ? C29A C28A C66A 124.0(9) . . ? C27A C28A C66A 116.7(9) . . ? C28A C29A C30A 121.2(10) . . ? C29A C30A N6A 121.9(9) . . ? N7A C31A C32A 123.9(9) . . ? C33A C32A C31A 118.1(9) . . ? C32A C33A C34A 117.6(9) . . ? C32A C33A C67A 120.0(9) . . ? C34A C33A C67A 122.3(8) . . ? C35A C34A C33A 119.8(9) . . ? N7A C35A C34A 122.9(9) . . ? N8A C36A C37A 123.8(10) . . ? C36A C37A C38A 118.5(9) . . ? C39A C38A C37A 118.9(9) . . ? C39A C38A C68A 120.1(9) . . ? C37A C38A C68A 121.0(9) . . ? C40A C39A C38A 119.2(10) . . ? N8A C40A C39A 122.4(10) . . ? N9A C41A C42A 121.5(10) . . ? C41A C42A C43A 121.0(10) . . ? C44A C43A C42A 116.4(10) . . ? C44A C43A C69A 121.3(9) . . ? C42A C43A C69A 122.2(10) . . ? C43A C44A C45A 121.5(11) . . ? N9A C45A C44A 119.2(10) . . ? N10A C46A C47A 123.7(12) . . ? C46A C47A C48A 118.5(12) . . ? C49A C48A C47A 117.9(11) . . ? C49A C48A C70A 121.2(11) . . ? C47A C48A C70A 120.8(11) . . ? C50A C49A C48A 118.2(11) . . ? C49A C50A N10A 122.9(12) . . ? C52A C51A N11A 123.1(12) . . ? C51A C52A C53A 117.2(11) . . ? C52A C53A C54A 119.4(11) . . ? C52A C53A C71A 120.4(11) . . ? C54A C53A C71A 120.2(11) . . ? C55A C54A C53A 118.0(12) . . ? N11A C55A C54A 122.7(12) . . ? N12A C56A C57A 125.0(13) . . ? C56A C57A C58A 116.5(13) . . ? C59A C58A C57A 119.4(11) . . ? C59A C58A C72A 122.7(11) . . ? C57A C58A C72A 117.8(12) . . ? C60A C59A C58A 118.6(11) . . ? N12A C60A C59A 122.0(11) . . ? N61A C61A N63A 124.8(9) . . ? N61A C61A C3A 117.2(9) . . ? N63A C61A C3A 118.0(9) . . ? N62A C62A N61A 124.4(9) . . ? N62A C62A C8A 119.7(9) . . ? N61A C62A C8A 115.9(9) . . ? N62A C63A N63A 126.4(9) . . ? N62A C63A C13A 118.0(9) . . ? N63A C63A C13A 115.6(9) . . ? N66A C64A N64A 127.3(10) . . ? N66A C64A C18A 118.3(9) . . ? N64A C64A C18A 114.3(10) . . ? N65A C65A N64A 125.2(9) . . ? N65A C65A C23A 118.3(9) . . ? N64A C65A C23A 116.5(9) . . ? N66A C66A N65A 126.7(9) . . ? N66A C66A C28A 119.5(8) . . ? N65A C66A C28A 113.7(9) . . ? N67A C67A N69A 124.7(9) . . ? N67A C67A C33A 117.9(9) . . ? N69A C67A C33A 117.4(8) . . ? N67A C68A N68A 124.7(9) . . ? N67A C68A C38A 117.9(9) . . ? N68A C68A C38A 117.5(9) . . ? N69A C69A N68A 126.6(9) . . ? N69A C69A C43A 116.5(9) . . ? N68A C69A C43A 116.9(8) . . ? N70A C70A N72A 126.9(11) . . ? N70A C70A C48A 118.3(10) . . ? N72A C70A C48A 114.8(11) . . ? N70A C71A N71A 125.4(11) . . ? N70A C71A C53A 118.5(10) . . ? N71A C71A C53A 116.1(11) . . ? N72A C72A N71A 125.3(11) . . ? N72A C72A C58A 120.0(11) . . ? N71A C72A C58A 114.7(11) . . ? N1X C3X C4X 106.0(11) . . ? N2X C4X C3X 105.7(11) . . ? C10X C9X N3X 112.5(14) . . ? C9X C10X N4X 117.7(14) . . ? C16X C15X N5X 119(2) . . ? N6X C16X C15X 121.8(19) . . ? C22X C21X N7X 121.9(18) . . ? N8X C22X C21X 117(2) . . ? C28X C27X N9X 109.1(11) . . ? N10X C28X C27X 108.0(12) . . ? C34X C33X N11X 118(2) . . ? C33X C34X N12X 121(3) . . ? C1X N1X C3X 108.1(10) . . ? C1X N1X C2X 111.4(10) . . ? C3X N1X C2X 106.5(9) . . ? C1X N1X Pd1A 111.5(7) . . ? C3X N1X Pd1A 107.6(7) . . ? C2X N1X Pd1A 111.5(7) . . ? C4X N2X C5X 99.3(9) . . ? C4X N2X C6X 106.9(11) . . ? C5X N2X C6X 104.7(10) . . ? C4X N2X Pd1A 113.5(9) . . ? C5X N2X Pd1A 119.6(9) . . ? C6X N2X Pd1A 111.4(7) . . ? C7X N3X C9X 113.9(10) . . ? C7X N3X C8X 108.0(9) . . ? C9X N3X C8X 105.3(10) . . ? C7X N3X Pd2A 111.7(7) . . ? C9X N3X Pd2A 106.0(8) . . ? C8X N3X Pd2A 111.8(7) . . ? C12X N4X C11X 109.2(9) . . ? C12X N4X C10X 106.5(10) . . ? C11X N4X C10X 115.0(10) . . ? C12X N4X Pd2A 110.9(7) . . ? C11X N4X Pd2A 113.3(7) . . ? C10X N4X Pd2A 101.6(8) . . ? C13X N5X C15X 102.0(15) . . ? C13X N5X C14X 114.5(14) . . ? C15X N5X C14X 111.7(16) . . ? C13X N5X Pd3A 115.4(11) . . ? C15X N5X Pd3A 105.3(12) . . ? C14X N5X Pd3A 107.4(11) . . ? C16X N6X C17X 109.9(14) . . ? C16X N6X C18X 110.1(14) . . ? C17X N6X C18X 112.4(14) . . ? C16X N6X Pd3A 104.9(11) . . ? C17X N6X Pd3A 109.8(11) . . ? C18X N6X Pd3A 109.5(10) . . ? C21X N7X C20X 107.9(12) . . ? C21X N7X C19X 111.1(13) . . ? C20X N7X C19X 107.7(13) . . ? C21X N7X Pd4A 105.3(10) . . ? C20X N7X Pd4A 112.8(10) . . ? C19X N7X Pd4A 112.0(9) . . ? C22X N8X C23X 112.0(14) . . ? C22X N8X C24X 108.0(15) . . ? C23X N8X C24X 108.5(13) . . ? C22X N8X Pd4A 108.7(13) . . ? C23X N8X Pd4A 112.5(10) . . ? C24X N8X Pd4A 106.8(10) . . ? C25X N9X C26X 108.3(9) . . ? C25X N9X C27X 108.1(9) . . ? C26X N9X C27X 110.5(9) . . ? C25X N9X Pd5A 114.8(7) . . ? C26X N9X Pd5A 109.7(7) . . ? C27X N9X Pd5A 105.5(7) . . ? C29X N10X C28X 113.2(11) . . ? C29X N10X C30X 105.7(10) . . ? C28X N10X C30X 106.4(10) . . ? C29X N10X Pd5A 112.6(7) . . ? C28X N10X Pd5A 106.3(8) . . ? C30X N10X Pd5A 112.7(8) . . ? C33X N11X C32X 107.6(11) . . ? C33X N11X C31X 110.6(12) . . ? C32X N11X C31X 111.0(11) . . ? C33X N11X Pd6A 107.3(9) . . ? C32X N11X Pd6A 110.8(9) . . ? C31X N11X Pd6A 109.6(8) . . ? C35X N12X C36X 111.2(13) . . ? C35X N12X C34X 103.4(16) . . ? C36X N12X C34X 114.3(18) . . ? C35X N12X Pd6A 114.1(12) . . ? C36X N12X Pd6A 110.3(10) . . ? C34X N12X Pd6A 103.1(13) . . ? O11N N1N O13N 125.1(13) . . ? O11N N1N O12N 120.1(12) . . ? O13N N1N O12N 114.8(12) . . ? O21N N2N O23N 121(2) . . ? O21N N2N O22N 125(2) . . ? O23N N2N O22N 114(2) . . ? O31N N3N O32N 126.6(18) . . ? O31N N3N O33N 121.4(18) . . ? O32N N3N O33N 111.9(16) . . ? O31M N3M O33M 123(3) . . ? O31M N3M O32M 124(3) . . ? O33M N3M O32M 112(2) . . ? O31O N3O O33O 118(2) . . ? O31O N3O O32O 124(2) . . ? O33O N3O O32O 115(2) . . ? O41M N4M O43M 117(2) . . ? O41M N4M O42M 127(2) . . ? O43M N4M O42M 114(2) . . ? O51N N5N O52N 126.1(14) . . ? O51N N5N O53N 118.8(14) . . ? O52N N5N O53N 114.9(13) . . ? O63N N6N O62N 122(3) . . ? O63N N6N O61N 130(3) . . ? O62N N6N O61N 107(2) . . ? O71N N7N O73N 118(3) . . ? O71N N7N O72N 110(2) . . ? O73N N7N O72N 108(2) . . ? O71M N7M O73M 124(2) . . ? O71M N7M O72M 122(2) . . ? O73M N7M O72M 114(2) . . ? O81N N8N O83N 123(3) . . ? O81N N8N O82N 118(3) . . ? O83N N8N O82N 116(2) . . ? O91N N9N O93N 121(3) . . ? O91N N9N O92N 119(3) . . ? O93N N9N O92N 111(3) . . ? O91M N9M O93M 123(3) . . ? O91M N9M O92M 121(3) . . ? O93M N9M O92M 113(2) . . ? O91O N9O O93O 117(2) . . ? O91O N9O O92O 115(2) . . ? O93O N9O O92O 114(2) . . ? O91P N9P O93P 118(3) . . ? O91P N9P O92P 116(3) . . ? O93P N9P O92P 110(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.742 _refine_diff_density_min -1.093 _refine_diff_density_rms 0.240 #==END data_4 _database_code_depnum_ccdc_archive 'CCDC 618993' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C133.64 H156 Co0.67 Mn0.81 N47.77 O65.35 Pd6' _chemical_formula_weight 4199.61 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 46.512(12) _cell_length_b 27.256(7) _cell_length_c 37.602(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.57(2) _cell_angle_gamma 90.00 _cell_volume 46701(21) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9169 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 14.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.195 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 17035 _exptl_absorpt_coefficient_mu 0.617 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8375 _exptl_absorpt_correction_T_max 0.8837 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker SMART CCD area detector system' _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 355329 _diffrn_reflns_av_R_equivalents 0.1677 _diffrn_reflns_av_sigmaI/netI 0.1571 _diffrn_reflns_limit_h_min -65 _diffrn_reflns_limit_h_max 65 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 30.20 _reflns_number_total 67608 _reflns_number_gt 23636 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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 Mn complexes were disordered at two positions. Some restraints (DFIX, FLAT, SAME) and constraints (EADP in Cp rings) were used for the Mn complexes. TPT in a cage were refined with restraints (FLAT, SAME, DELU, SIMU). Disordered nitrate ions were refined with restraints (SAME). A linker metal of Co was partially present with an occupancy factor of 45%. ; _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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 67608 _refine_ls_number_parameters 2059 _refine_ls_number_restraints 526 _refine_ls_R_factor_all 0.3248 _refine_ls_R_factor_gt 0.1647 _refine_ls_wR_factor_ref 0.4734 _refine_ls_wR_factor_gt 0.3933 _refine_ls_goodness_of_fit_ref 1.212 _refine_ls_restrained_S_all 1.216 _refine_ls_shift/su_max 0.048 _refine_ls_shift/su_mean 0.002 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 C10G C 0.0915(11) 0.6259(14) 0.5823(15) 0.082(15) Uiso 0.25 1 d PD A 1 C10F C 0.1813(9) 0.7351(12) 0.6476(11) 0.056(10) Uiso 0.25 1 d PD A 1 C10E C 0.1579(9) 0.6956(12) 0.5835(12) 0.059(11) Uiso 0.25 1 d PD A 1 C10D C 0.0829(10) 0.6333(14) 0.6534(14) 0.074(14) Uiso 0.25 1 d PD A 1 C11G C 0.1399(7) 0.6815(9) 0.6038(7) 0.147(6) Uiso 0.499(13) 1 d PGD A 1 C12G C 0.1138(5) 0.6545(8) 0.6043(7) 0.147(6) Uiso 0.499(13) 1 d PGD A 1 C13G C 0.1081(4) 0.6570(9) 0.6399(10) 0.147(6) Uiso 0.499(13) 1 d PGD A 1 C14G C 0.1306(7) 0.6855(9) 0.6615(6) 0.147(6) Uiso 0.499(13) 1 d PGD A 1 C15G C 0.1503(5) 0.7006(5) 0.6391(10) 0.147(6) Uiso 0.499(13) 1 d PGD A 1 C17G C 0.1528(7) 0.5788(9) 0.6082(7) 0.102(11) Uiso 0.499(13) 1 d PD A 1 O17G O 0.1606(5) 0.5548(8) 0.5883(6) 0.122(9) Uiso 0.499(13) 1 d PD A 1 Mn1G Mn 0.14740(5) 0.62616(8) 0.64063(6) 0.0670(9) Uani 0.810(6) 1 d PD . . C16G C 0.1865(3) 0.6265(6) 0.6624(5) 0.091(5) Uiso 0.810(6) 1 d PD A . O16G O 0.2090(3) 0.6252(4) 0.6778(4) 0.102(4) Uiso 0.810(6) 1 d PD . . C18G C 0.1348(4) 0.5738(6) 0.6650(5) 0.087(5) Uiso 0.810(6) 1 d PD A . O18G O 0.1271(3) 0.5444(5) 0.6800(4) 0.108(4) Uiso 0.810(6) 1 d PD . . C11H C 0.1184(7) 0.6411(17) 0.5934(6) 0.147(6) Uiso 0.339(12) 1 d PGD A 2 C12H C 0.1425(12) 0.6748(10) 0.5976(7) 0.147(6) Uiso 0.339(12) 1 d PGD A 2 C13H C 0.1690(8) 0.6470(15) 0.6004(8) 0.147(6) Uiso 0.339(12) 1 d PGD A 2 C14H C 0.1613(9) 0.5960(13) 0.5978(7) 0.147(6) Uiso 0.339(12) 1 d PGD A 2 C15H C 0.1300(9) 0.5924(13) 0.5935(7) 0.147(6) Uiso 0.339(12) 1 d PGD A 2 C17H C 0.1342(6) 0.6805(9) 0.6643(6) 0.035(6) Uiso 0.339(12) 1 d PD A 2 O17H O 0.1255(5) 0.7110(8) 0.6762(6) 0.072(8) Uiso 0.339(12) 1 d PD A 2 N1L N 0.2261(3) 0.8066(5) 0.7465(4) 0.124(5) Uani 1 1 d DU . . C1L C 0.2405(4) 0.7634(6) 0.7480(4) 0.129(5) Uani 1 1 d DU . . H1LA H 0.2607 0.7639 0.7469 0.155 Uiso 1 1 calc R . . C2L C 0.2273(3) 0.7184(5) 0.7510(4) 0.109(4) Uani 1 1 d DU . . H2LA H 0.2383 0.6889 0.7530 0.131 Uiso 1 1 calc R . . C3L C 0.1975(3) 0.7177(5) 0.7511(4) 0.099(4) Uani 1 1 d DU . . C4L C 0.1823(3) 0.7615(5) 0.7500(5) 0.111(5) Uani 1 1 d DU . . H4LA H 0.1621 0.7619 0.7509 0.133 Uiso 1 1 calc R . . C5L C 0.1977(4) 0.8054(6) 0.7476(5) 0.129(6) Uani 1 1 d DU . . H5LA H 0.1873 0.8356 0.7467 0.155 Uiso 1 1 calc R . . N2L N 0.2280(3) 0.4513(5) 0.7536(4) 0.141(5) Uani 1 1 d DU . . C6L C 0.1991(4) 0.4530(6) 0.7557(5) 0.156(7) Uani 1 1 d DU . . H6LA H 0.1889 0.4229 0.7564 0.188 Uiso 1 1 calc R . . C7L C 0.1839(4) 0.4965(5) 0.7571(5) 0.124(5) Uani 1 1 d DU . . H7LA H 0.1637 0.4961 0.7582 0.149 Uiso 1 1 calc R . . C8L C 0.1987(3) 0.5402(5) 0.7566(4) 0.095(4) Uani 1 1 d DU . . C9L C 0.2276(4) 0.5395(5) 0.7533(5) 0.114(5) Uani 1 1 d DU . . H9LA H 0.2378 0.5694 0.7516 0.136 Uiso 1 1 calc R . . C10L C 0.2420(4) 0.4943(6) 0.7523(6) 0.135(6) Uani 1 1 d DU . . H10D H 0.2622 0.4941 0.7508 0.162 Uiso 1 1 calc R . . N3L N 0.0477(4) 0.6291(7) 0.7477(6) 0.156(6) Uani 1 1 d U . . C11L C 0.0617(5) 0.6719(9) 0.7469(6) 0.148(6) Uani 1 1 d U . . H11E H 0.0511 0.7020 0.7442 0.178 Uiso 1 1 calc R . . C12L C 0.0931(4) 0.6712(7) 0.7504(5) 0.118(5) Uani 1 1 d U . . H12E H 0.1035 0.7014 0.7521 0.142 Uiso 1 1 calc R . . C13L C 0.1086(4) 0.6277(6) 0.7514(4) 0.103(4) Uani 1 1 d U . . C14L C 0.0948(5) 0.5809(8) 0.7538(6) 0.137(6) Uani 1 1 d U . . H14E H 0.1054 0.5510 0.7581 0.164 Uiso 1 1 calc R . . C15L C 0.0655(6) 0.5835(9) 0.7495(7) 0.172(8) Uani 1 1 d U . . H15D H 0.0551 0.5533 0.7473 0.207 Uiso 1 1 calc R . . C16L C 0.1830(4) 0.6697(6) 0.7548(4) 0.091(3) Uani 1 1 d U . . N16L N 0.1977(3) 0.6286(5) 0.7552(3) 0.101(3) Uani 1 1 d U . . C17L C 0.1832(4) 0.5874(6) 0.7565(3) 0.088(3) Uani 1 1 d U . . N17L N 0.1553(3) 0.5859(5) 0.7570(3) 0.097(3) Uani 1 1 d U . . C18L C 0.1411(4) 0.6295(6) 0.7543(3) 0.088(3) Uani 1 1 d U . . N18L N 0.1533(3) 0.6727(5) 0.7539(3) 0.093(3) Uani 1 1 d U . . Co1L Co 0.0000 0.6282(3) 0.7500 0.106(3) Uani 0.448(6) 2 d SP . . Co2L Co 0.25118(10) 0.37929(13) 0.75515(11) 0.0819(18) Uani 0.448(6) 1 d P . . O1L O 0.2150(6) 0.3531(9) 0.7130(7) 0.116(8) Uiso 0.448(6) 1 d P . . O2L O 0.2281(6) 0.3482(10) 0.7959(7) 0.120(8) Uiso 0.448(6) 1 d P . . O3L O 0.2853(6) 0.4077(10) 0.7956(7) 0.120(8) Uiso 0.448(6) 1 d P . . O4L O 0.2725(6) 0.4085(9) 0.7155(7) 0.117(8) Uiso 0.448(6) 1 d P . . O5L O -0.0058(7) 0.6867(12) 0.7127(9) 0.155(11) Uiso 0.448(6) 1 d P . . O6L O -0.0046(7) 0.5727(11) 0.7110(8) 0.142(10) Uiso 0.448(6) 1 d P . . Pd1A Pd 0.213751(18) 0.38425(3) 0.558570(18) 0.0447(2) Uani 1 1 d . . . Pd2A Pd 0.21526(2) 0.86364(3) 0.55039(2) 0.0636(3) Uani 1 1 d . . . Pd3A Pd 0.34502(2) 0.62726(4) 0.84305(2) 0.0691(3) Uani 1 1 d . . . Pd4A Pd 0.09974(3) 0.86452(4) 0.83862(2) 0.0765(3) Uani 1 1 d . . . Pd5A Pd -0.02664(2) 0.61828(4) 0.55241(2) 0.0639(3) Uani 1 1 d . . . Pd6A Pd 0.10185(2) 0.38530(3) 0.85330(2) 0.0638(3) Uani 1 1 d . . . N1A N 0.22948(19) 0.4490(3) 0.5816(2) 0.050(2) Uani 1 1 d . . . C1A C 0.2212(2) 0.4918(4) 0.5658(2) 0.051(3) Uani 1 1 d . . . H1AA H 0.2087 0.4911 0.5425 0.062 Uiso 1 1 calc R . . C2A C 0.2292(2) 0.5359(4) 0.5804(2) 0.056(3) Uani 1 1 d . . . H2AA H 0.2228 0.5653 0.5677 0.067 Uiso 1 1 calc R . . C3A C 0.2474(2) 0.5372(4) 0.6149(3) 0.056(3) Uani 1 1 d . . . C4A C 0.2571(3) 0.4930(4) 0.6319(3) 0.061(3) Uani 1 1 d . . . H4AA H 0.2698 0.4929 0.6550 0.074 Uiso 1 1 calc R . . C5A C 0.2480(2) 0.4492(4) 0.6144(3) 0.056(3) Uani 1 1 d . . . H5AA H 0.2548 0.4190 0.6255 0.067 Uiso 1 1 calc R . . N2A N 0.2307(2) 0.8004(3) 0.5764(2) 0.066(3) Uani 1 1 d . . . C6A C 0.2480(3) 0.8011(4) 0.6095(3) 0.068(3) Uani 1 1 d . . . H6AA H 0.2542 0.8318 0.6203 0.081 Uiso 1 1 calc R . . C7A C 0.2569(3) 0.7592(4) 0.6279(3) 0.071(4) Uani 1 1 d . . . H7AA H 0.2696 0.7610 0.6511 0.085 Uiso 1 1 calc R . . C8A C 0.2476(3) 0.7137(4) 0.6133(3) 0.067(3) Uani 1 1 d . . . C9A C 0.2289(3) 0.7134(4) 0.5783(3) 0.075(4) Uani 1 1 d . . . H9AA H 0.2219 0.6833 0.5670 0.090 Uiso 1 1 calc R . . C10A C 0.2214(3) 0.7572(4) 0.5613(3) 0.067(3) Uani 1 1 d . . . H10A H 0.2090 0.7571 0.5379 0.080 Uiso 1 1 calc R . . N3A N 0.3305(2) 0.6277(3) 0.7887(2) 0.066(3) Uani 1 1 d . . . C11A C 0.3234(3) 0.5855(4) 0.7718(3) 0.064(3) Uani 1 1 d . . . H11A H 0.3292 0.5557 0.7843 0.077 Uiso 1 1 calc R . . C12A C 0.3077(3) 0.5835(4) 0.7365(3) 0.071(3) Uani 1 1 d . . . H12A H 0.3032 0.5528 0.7247 0.085 Uiso 1 1 calc R . . C13A C 0.2984(3) 0.6273(4) 0.7183(3) 0.060(3) Uani 1 1 d . . . C14A C 0.3066(3) 0.6716(4) 0.7357(3) 0.066(3) Uani 1 1 d . . . H14A H 0.3016 0.7019 0.7235 0.079 Uiso 1 1 calc R . . C15A C 0.3221(3) 0.6708(5) 0.7712(3) 0.075(4) Uani 1 1 d . . . H15A H 0.3271 0.7009 0.7837 0.090 Uiso 1 1 calc R . . N4A N 0.17984(19) 0.3965(3) 0.5838(2) 0.053(2) Uani 1 1 d . . . C16A C 0.1794(2) 0.3787(4) 0.6172(3) 0.054(3) Uani 1 1 d . . . H16A H 0.1943 0.3562 0.6279 0.065 Uiso 1 1 calc R . . C17A C 0.1585(3) 0.3917(4) 0.6363(3) 0.062(3) Uani 1 1 d . . . H17A H 0.1593 0.3795 0.6601 0.075 Uiso 1 1 calc R . . C18A C 0.1360(2) 0.4232(4) 0.6204(3) 0.058(3) Uani 1 1 d . . . C19A C 0.1366(2) 0.4404(4) 0.5855(3) 0.056(3) Uani 1 1 d . . . H19A H 0.1217 0.4622 0.5737 0.067 Uiso 1 1 calc R . . C20A C 0.1583(2) 0.4261(4) 0.5682(2) 0.050(2) Uani 1 1 d . . . H20A H 0.1579 0.4376 0.5442 0.060 Uiso 1 1 calc R . . N5A N 0.0965(2) 0.3959(4) 0.7987(2) 0.062(2) Uani 1 1 d . . . C21A C 0.0741(3) 0.4232(5) 0.7816(3) 0.078(4) Uani 1 1 d . . . H21A H 0.0593 0.4330 0.7942 0.094 Uiso 1 1 calc R . . C22A C 0.0720(3) 0.4379(5) 0.7450(3) 0.072(3) Uani 1 1 d . . . H22A H 0.0558 0.4566 0.7326 0.087 Uiso 1 1 calc R . . C23A C 0.0942(3) 0.4239(4) 0.7284(3) 0.057(3) Uani 1 1 d . . . C24A C 0.1162(3) 0.3951(5) 0.7451(3) 0.074(3) Uani 1 1 d . . . H24A H 0.1307 0.3837 0.7327 0.088 Uiso 1 1 calc R . . C25A C 0.1171(3) 0.3822(5) 0.7812(3) 0.070(3) Uani 1 1 d . . . H25A H 0.1331 0.3631 0.7936 0.084 Uiso 1 1 calc R . . N6A N 0.0032(2) 0.5712(4) 0.5805(2) 0.065(3) Uani 1 1 d . . . C26A C 0.0263(3) 0.5580(5) 0.5660(3) 0.067(3) Uani 1 1 d . . . H26A H 0.0272 0.5689 0.5423 0.080 Uiso 1 1 calc R . . C27A C 0.0485(3) 0.5291(5) 0.5849(3) 0.070(3) Uani 1 1 d . . . H27A H 0.0646 0.5203 0.5742 0.084 Uiso 1 1 calc R . . C28A C 0.0473(2) 0.5131(5) 0.6192(3) 0.061(3) Uani 1 1 d . . . C29A C 0.0235(3) 0.5271(5) 0.6344(3) 0.071(4) Uani 1 1 d . . . H29A H 0.0219 0.5165 0.6580 0.085 Uiso 1 1 calc R . . C30A C 0.0020(3) 0.5572(5) 0.6138(3) 0.078(4) Uani 1 1 d . . . H30A H -0.0140 0.5679 0.6241 0.093 Uiso 1 1 calc R . . N7A N 0.1790(2) 0.8536(3) 0.5720(2) 0.062(2) Uani 1 1 d . . . C31A C 0.1569(3) 0.8239(4) 0.5553(3) 0.065(3) Uani 1 1 d . . . H31A H 0.1570 0.8127 0.5313 0.077 Uiso 1 1 calc R . . C32A C 0.1350(3) 0.8100(4) 0.5716(3) 0.071(3) Uani 1 1 d . . . H32A H 0.1203 0.7882 0.5594 0.085 Uiso 1 1 calc R . . C33A C 0.1337(3) 0.8273(4) 0.6064(3) 0.065(3) Uani 1 1 d . . . C34A C 0.1558(3) 0.8589(5) 0.6227(3) 0.077(4) Uani 1 1 d . . . H34A H 0.1555 0.8721 0.6460 0.092 Uiso 1 1 calc R . . C35A C 0.1777(3) 0.8710(5) 0.6058(3) 0.077(4) Uani 1 1 d . . . H35A H 0.1927 0.8924 0.6177 0.092 Uiso 1 1 calc R . . N8A N 0.0014(2) 0.6720(4) 0.5742(3) 0.071(3) Uani 1 1 d . . . C36A C 0.0006(3) 0.6915(5) 0.6071(4) 0.080(4) Uani 1 1 d . . . H36A H -0.0153 0.6832 0.6185 0.096 Uiso 1 1 calc R . . C37A C 0.0224(3) 0.7235(5) 0.6250(4) 0.081(4) Uani 1 1 d . . . H37A H 0.0220 0.7358 0.6485 0.098 Uiso 1 1 calc R . . C38A C 0.0447(3) 0.7367(4) 0.6072(3) 0.066(3) Uani 1 1 d . . . C39A C 0.0451(3) 0.7175(5) 0.5729(3) 0.074(4) Uani 1 1 d . . . H39A H 0.0602 0.7265 0.5605 0.089 Uiso 1 1 calc R . . C40A C 0.0239(3) 0.6860(5) 0.5577(3) 0.070(3) Uani 1 1 d . . . H40A H 0.0244 0.6729 0.5344 0.083 Uiso 1 1 calc R . . N9A N 0.0944(3) 0.8556(4) 0.7847(3) 0.071(3) Uani 1 1 d . . . C41A C 0.1150(3) 0.8697(5) 0.7667(3) 0.076(4) Uani 1 1 d . . . H41A H 0.1307 0.8897 0.7787 0.092 Uiso 1 1 calc R . . C42A C 0.1141(3) 0.8560(5) 0.7316(3) 0.079(4) Uani 1 1 d . . . H42A H 0.1294 0.8661 0.7199 0.095 Uiso 1 1 calc R . . C43A C 0.0917(3) 0.8280(5) 0.7128(3) 0.072(3) Uani 1 1 d . . . C44A C 0.0703(3) 0.8140(5) 0.7300(3) 0.082(4) Uani 1 1 d . . . H44A H 0.0545 0.7944 0.7178 0.099 Uiso 1 1 calc R . . C45A C 0.0716(3) 0.8285(5) 0.7663(3) 0.080(4) Uani 1 1 d . . . H45A H 0.0563 0.8191 0.7782 0.096 Uiso 1 1 calc R . . N10A N 0.3010(2) 0.6253(4) 0.8462(2) 0.069(3) Uani 1 1 d . . . C46A C 0.2869(3) 0.6677(5) 0.8445(3) 0.068(3) Uani 1 1 d . . . H46A H 0.2974 0.6975 0.8445 0.081 Uiso 1 1 calc R . . C47A C 0.2569(3) 0.6689(4) 0.8428(3) 0.068(3) Uani 1 1 d . . . H47A H 0.2467 0.6992 0.8413 0.082 Uiso 1 1 calc R . . C48A C 0.2423(3) 0.6252(4) 0.8433(3) 0.063(3) Uani 1 1 d . . . C49A C 0.2578(3) 0.5808(4) 0.8442(3) 0.066(3) Uani 1 1 d . . . H49A H 0.2481 0.5501 0.8442 0.079 Uiso 1 1 calc R . . C50A C 0.2869(3) 0.5837(5) 0.8452(3) 0.070(3) Uani 1 1 d . . . H50A H 0.2977 0.5540 0.8451 0.084 Uiso 1 1 calc R . . N11A N 0.1218(3) 0.7997(4) 0.8415(2) 0.076(3) Uani 1 1 d . . . C51A C 0.1074(3) 0.7570(5) 0.8407(3) 0.071(3) Uani 1 1 d . . . H51A H 0.0869 0.7577 0.8404 0.085 Uiso 1 1 calc R . . C52A C 0.1207(3) 0.7131(5) 0.8406(3) 0.066(3) Uani 1 1 d . . . H52A H 0.1100 0.6834 0.8404 0.079 Uiso 1 1 calc R . . C53A C 0.1517(3) 0.7127(5) 0.8407(3) 0.072(4) Uani 1 1 d . . . C54A C 0.1666(3) 0.7569(4) 0.8405(3) 0.070(3) Uani 1 1 d . . . H54A H 0.1869 0.7580 0.8399 0.084 Uiso 1 1 calc R . . C55A C 0.1503(3) 0.7992(5) 0.8414(3) 0.077(4) Uani 1 1 d . . . H55A H 0.1602 0.8298 0.8420 0.092 Uiso 1 1 calc R . . N12A N 0.1243(2) 0.4495(4) 0.8565(2) 0.063(3) Uani 1 1 d . . . C56A C 0.1519(3) 0.4501(4) 0.8553(3) 0.072(4) Uani 1 1 d . . . H56A H 0.1617 0.4193 0.8569 0.087 Uiso 1 1 calc R . . C57A C 0.1687(3) 0.4914(5) 0.8519(3) 0.072(3) Uani 1 1 d . . . H57A H 0.1889 0.4894 0.8508 0.087 Uiso 1 1 calc R . . C58A C 0.1536(3) 0.5363(4) 0.8502(3) 0.062(3) Uani 1 1 d . . . C59A C 0.1239(3) 0.5350(5) 0.8517(3) 0.068(3) Uani 1 1 d . . . H59A H 0.1130 0.5646 0.8499 0.081 Uiso 1 1 calc R . . C60A C 0.1104(3) 0.4915(4) 0.8556(3) 0.064(3) Uani 1 1 d . . . H60A H 0.0903 0.4916 0.8577 0.077 Uiso 1 1 calc R . . C61A C 0.2561(3) 0.5849(4) 0.6328(3) 0.058(3) Uani 1 1 d . . . N61A N 0.2481(2) 0.6257(3) 0.6139(2) 0.064(3) Uani 1 1 d . . . C62A C 0.2565(3) 0.6667(4) 0.6322(3) 0.062(3) Uani 1 1 d . . . N62A N 0.2727(2) 0.6708(3) 0.6650(2) 0.062(3) Uani 1 1 d . . . C63A C 0.2800(3) 0.6274(4) 0.6802(3) 0.064(3) Uani 1 1 d . . . N63A N 0.2728(2) 0.5833(3) 0.6660(2) 0.059(2) Uani 1 1 d . . . C64A C 0.1126(3) 0.4388(4) 0.6393(3) 0.058(3) Uani 1 1 d . . . N64A N 0.1148(2) 0.4239(3) 0.6739(2) 0.062(2) Uani 1 1 d . . . C65A C 0.0929(3) 0.4397(4) 0.6887(3) 0.060(3) Uani 1 1 d . . . N65A N 0.0705(2) 0.4682(4) 0.6740(2) 0.062(2) Uani 1 1 d . . . C66A C 0.0710(3) 0.4797(4) 0.6389(3) 0.062(3) Uani 1 1 d . . . N66A N 0.0917(2) 0.4666(4) 0.6215(2) 0.062(2) Uani 1 1 d . . . C67A C 0.1106(3) 0.8106(5) 0.6247(3) 0.072(3) Uani 1 1 d . . . N67A N 0.0890(2) 0.7826(4) 0.6063(2) 0.068(3) Uani 1 1 d . . . C68A C 0.0692(3) 0.7686(5) 0.6250(3) 0.074(4) Uani 1 1 d . . . N68A N 0.0681(2) 0.7829(4) 0.6595(2) 0.068(3) Uani 1 1 d . . . C69A C 0.0907(3) 0.8122(5) 0.6751(3) 0.068(3) Uani 1 1 d . . . N69A N 0.1123(2) 0.8271(3) 0.6591(2) 0.067(3) Uani 1 1 d . . . C70A C 0.2099(3) 0.6247(4) 0.8436(3) 0.056(3) Uani 1 1 d . . . N70A N 0.1965(2) 0.6681(3) 0.8416(2) 0.062(2) Uani 1 1 d . . . C71A C 0.1684(3) 0.6662(4) 0.8424(3) 0.064(3) Uani 1 1 d . . . N71A N 0.1529(2) 0.6242(3) 0.8451(2) 0.061(2) Uani 1 1 d . . . C72A C 0.1692(3) 0.5836(4) 0.8474(3) 0.061(3) Uani 1 1 d . . . N72A N 0.1974(2) 0.5809(3) 0.8469(2) 0.059(2) Uani 1 1 d . . . N1X N 0.2476(2) 0.3735(3) 0.5328(2) 0.057(2) Uani 1 1 d . . . N2X N 0.1961(2) 0.3208(3) 0.5339(2) 0.058(2) Uani 1 1 d . . . N3X N 0.2522(3) 0.8718(4) 0.5277(3) 0.087(3) Uani 1 1 d . . . N4X N 0.2008(3) 0.9268(4) 0.5240(3) 0.084(3) Uani 1 1 d . . . N5X N 0.3882(3) 0.6295(4) 0.8402(3) 0.080(3) Uani 1 1 d . . . N6X N 0.3593(3) 0.6275(5) 0.8975(3) 0.090(4) Uani 1 1 d . . . N7X N 0.0788(3) 0.9295(4) 0.8362(3) 0.083(3) Uani 1 1 d . . . N8X N 0.1067(4) 0.8712(4) 0.8955(4) 0.114(5) Uani 1 1 d . . . N9X N -0.0536(2) 0.5637(4) 0.5277(3) 0.074(3) Uani 1 1 d . . . N10X N -0.0566(2) 0.6649(4) 0.5247(3) 0.088(3) Uani 1 1 d . . . N11X N 0.0789(3) 0.3208(4) 0.8495(3) 0.085(3) Uani 1 1 d . . . N12X N 0.1095(3) 0.3759(4) 0.9091(3) 0.090(4) Uani 1 1 d . . . C1X C 0.2750(3) 0.3632(5) 0.5578(4) 0.087(4) Uiso 1 1 d . . . H1XA H 0.2905 0.3577 0.5441 0.131 Uiso 1 1 calc R . . H1XB H 0.2727 0.3338 0.5720 0.131 Uiso 1 1 calc R . . H1XC H 0.2802 0.3912 0.5742 0.131 Uiso 1 1 calc R . . C2X C 0.2528(3) 0.4161(5) 0.5089(4) 0.089(4) Uiso 1 1 d . . . H2XA H 0.2690 0.4081 0.4968 0.134 Uiso 1 1 calc R . . H2XB H 0.2579 0.4455 0.5239 0.134 Uiso 1 1 calc R . . H2XC H 0.2350 0.4223 0.4907 0.134 Uiso 1 1 calc R . . C3X C 0.2359(4) 0.3350(7) 0.5044(5) 0.127(6) Uiso 1 1 d . . . H3XA H 0.2254 0.3519 0.4823 0.153 Uiso 1 1 calc R . . H3XB H 0.2528 0.3175 0.4979 0.153 Uiso 1 1 calc R . . C4X C 0.2176(4) 0.3014(6) 0.5143(5) 0.116(6) Uiso 1 1 d . . . H4XA H 0.2296 0.2763 0.5296 0.139 Uiso 1 1 calc R . . H4XB H 0.2070 0.2846 0.4921 0.139 Uiso 1 1 calc R . . C5X C 0.1930(3) 0.2820(5) 0.5603(4) 0.086(4) Uiso 1 1 d . . . H5XA H 0.1840 0.2530 0.5473 0.129 Uiso 1 1 calc R . . H5XB H 0.1806 0.2939 0.5766 0.129 Uiso 1 1 calc R . . H5XC H 0.2124 0.2734 0.5745 0.129 Uiso 1 1 calc R . . C6X C 0.1682(3) 0.3315(5) 0.5106(4) 0.085(4) Uiso 1 1 d . . . H6XA H 0.1597 0.3012 0.4990 0.128 Uiso 1 1 calc R . . H6XB H 0.1711 0.3551 0.4920 0.128 Uiso 1 1 calc R . . H6XC H 0.1549 0.3455 0.5251 0.128 Uiso 1 1 calc R . . C7X C 0.2773(3) 0.8860(5) 0.5541(4) 0.092(4) Uiso 1 1 d . . . H7XA H 0.2941 0.8903 0.5423 0.138 Uiso 1 1 calc R . . H7XB H 0.2818 0.8606 0.5728 0.138 Uiso 1 1 calc R . . H7XC H 0.2732 0.9170 0.5653 0.138 Uiso 1 1 calc R . . C8X C 0.2583(4) 0.8239(6) 0.5090(5) 0.118(6) Uiso 1 1 d . . . H8XA H 0.2754 0.8283 0.4977 0.178 Uiso 1 1 calc R . . H8XB H 0.2411 0.8154 0.4903 0.178 Uiso 1 1 calc R . . H8XC H 0.2622 0.7975 0.5270 0.178 Uiso 1 1 calc R . . C9X C 0.2430(4) 0.9095(7) 0.4980(6) 0.131(6) Uiso 1 1 d . . . H9XA H 0.2607 0.9244 0.4915 0.158 Uiso 1 1 calc R . . H9XB H 0.2315 0.8934 0.4761 0.158 Uiso 1 1 calc R . . C10X C 0.2258(4) 0.9468(6) 0.5100(5) 0.113(5) Uiso 1 1 d . . . H10B H 0.2183 0.9691 0.4895 0.135 Uiso 1 1 calc R . . H10C H 0.2383 0.9662 0.5293 0.135 Uiso 1 1 calc R . . C11X C 0.1913(3) 0.9633(6) 0.5494(4) 0.100(5) Uiso 1 1 d . . . H11B H 0.1841 0.9932 0.5359 0.150 Uiso 1 1 calc R . . H11C H 0.2080 0.9715 0.5689 0.150 Uiso 1 1 calc R . . H11D H 0.1755 0.9491 0.5599 0.150 Uiso 1 1 calc R . . C12X C 0.1748(3) 0.9143(6) 0.4934(4) 0.105(5) Uiso 1 1 d . . . H12B H 0.1672 0.9445 0.4807 0.158 Uiso 1 1 calc R . . H12C H 0.1593 0.8987 0.5036 0.158 Uiso 1 1 calc R . . H12D H 0.1813 0.8918 0.4762 0.158 Uiso 1 1 calc R . . C13X C 0.3943(5) 0.6747(8) 0.8207(6) 0.166(9) Uiso 1 1 d . . . H13A H 0.4151 0.6756 0.8194 0.248 Uiso 1 1 calc R . . H13B H 0.3894 0.7036 0.8338 0.248 Uiso 1 1 calc R . . H13C H 0.3823 0.6745 0.7961 0.248 Uiso 1 1 calc R . . C14X C 0.3961(5) 0.5886(7) 0.8211(6) 0.146(7) Uiso 1 1 d . . . H14B H 0.4169 0.5910 0.8199 0.220 Uiso 1 1 calc R . . H14C H 0.3842 0.5882 0.7964 0.220 Uiso 1 1 calc R . . H14D H 0.3928 0.5584 0.8337 0.220 Uiso 1 1 calc R . . C15X C 0.4046(4) 0.6295(6) 0.8773(5) 0.114(6) Uiso 1 1 d . . . H15B H 0.4200 0.6040 0.8797 0.137 Uiso 1 1 calc R . . H15C H 0.4146 0.6616 0.8823 0.137 Uiso 1 1 calc R . . C16X C 0.3898(6) 0.6220(9) 0.9007(8) 0.184(11) Uiso 1 1 d . . . H16B H 0.3988 0.6428 0.9216 0.221 Uiso 1 1 calc R . . H16C H 0.3941 0.5877 0.9087 0.221 Uiso 1 1 calc R . . C17X C 0.3487(4) 0.6678(6) 0.9145(5) 0.112(5) Uiso 1 1 d . . . H17B H 0.3563 0.6662 0.9408 0.168 Uiso 1 1 calc R . . H17C H 0.3272 0.6670 0.9096 0.168 Uiso 1 1 calc R . . H17D H 0.3553 0.6984 0.9050 0.168 Uiso 1 1 calc R . . C18X C 0.3494(5) 0.5829(8) 0.9120(6) 0.149(8) Uiso 1 1 d . . . H18A H 0.3562 0.5823 0.9384 0.224 Uiso 1 1 calc R . . H18B H 0.3573 0.5545 0.9012 0.224 Uiso 1 1 calc R . . H18C H 0.3279 0.5818 0.9062 0.224 Uiso 1 1 calc R . . C19X C 0.0484(5) 0.9238(8) 0.8185(6) 0.159(8) Uiso 1 1 d . . . H19B H 0.0384 0.9556 0.8177 0.238 Uiso 1 1 calc R . . H19C H 0.0389 0.9003 0.8322 0.238 Uiso 1 1 calc R . . H19D H 0.0473 0.9117 0.7938 0.238 Uiso 1 1 calc R . . C20X C 0.0940(4) 0.9675(7) 0.8173(6) 0.143(7) Uiso 1 1 d . . . H20B H 0.0834 0.9987 0.8164 0.215 Uiso 1 1 calc R . . H20C H 0.0942 0.9565 0.7925 0.215 Uiso 1 1 calc R . . H20D H 0.1142 0.9719 0.8306 0.215 Uiso 1 1 calc R . . C21X C 0.0795(4) 0.9424(7) 0.8732(5) 0.117(6) Uiso 1 1 d . . . H21B H 0.0892 0.9748 0.8767 0.140 Uiso 1 1 calc R . . H21C H 0.0588 0.9480 0.8749 0.140 Uiso 1 1 calc R . . C22X C 0.0904(6) 0.9178(10) 0.9004(8) 0.196(11) Uiso 1 1 d . . . H22B H 0.0743 0.9091 0.9130 0.235 Uiso 1 1 calc R . . H22C H 0.1041 0.9394 0.9169 0.235 Uiso 1 1 calc R . . C23X C 0.1379(4) 0.8721(6) 0.9120(5) 0.107(5) Uiso 1 1 d . . . H23A H 0.1403 0.8761 0.9384 0.160 Uiso 1 1 calc R . . H23B H 0.1473 0.8995 0.9021 0.160 Uiso 1 1 calc R . . H23C H 0.1470 0.8412 0.9068 0.160 Uiso 1 1 calc R . . C24X C 0.0894(4) 0.8322(7) 0.9097(5) 0.134(7) Uiso 1 1 d . . . H24B H 0.0922 0.8352 0.9362 0.200 Uiso 1 1 calc R . . H24C H 0.0962 0.7998 0.9036 0.200 Uiso 1 1 calc R . . H24D H 0.0686 0.8359 0.8988 0.200 Uiso 1 1 calc R . . C25X C -0.0682(3) 0.5395(5) 0.5537(4) 0.090(4) Uiso 1 1 d . . . H25B H -0.0813 0.5140 0.5413 0.135 Uiso 1 1 calc R . . H25C H -0.0796 0.5637 0.5643 0.135 Uiso 1 1 calc R . . H25D H -0.0534 0.5247 0.5730 0.135 Uiso 1 1 calc R . . C26X C -0.0365(3) 0.5278(6) 0.5102(4) 0.104(5) Uiso 1 1 d . . . H26B H -0.0497 0.5018 0.4984 0.157 Uiso 1 1 calc R . . H26C H -0.0210 0.5133 0.5287 0.157 Uiso 1 1 calc R . . H26D H -0.0277 0.5447 0.4920 0.157 Uiso 1 1 calc R . . C27X C -0.0736(3) 0.5867(5) 0.4974(4) 0.096(4) Uiso 1 1 d . . . H27B H -0.0635 0.5917 0.4768 0.116 Uiso 1 1 calc R . . H27C H -0.0908 0.5651 0.4890 0.116 Uiso 1 1 calc R . . C28X C -0.0831(4) 0.6330(6) 0.5089(5) 0.111(5) Uiso 1 1 d . . . H28A H -0.0952 0.6276 0.5275 0.133 Uiso 1 1 calc R . . H28B H -0.0955 0.6500 0.4880 0.133 Uiso 1 1 calc R . . C29X C -0.0659(3) 0.7036(5) 0.5472(4) 0.096(4) Uiso 1 1 d . . . H29B H -0.0718 0.6887 0.5683 0.143 Uiso 1 1 calc R . . H29C H -0.0825 0.7216 0.5329 0.143 Uiso 1 1 calc R . . H29D H -0.0495 0.7262 0.5554 0.143 Uiso 1 1 calc R . . C30X C -0.0452(3) 0.6892(5) 0.4941(4) 0.092(4) Uiso 1 1 d . . . H30B H -0.0598 0.7124 0.4815 0.138 Uiso 1 1 calc R . . H30C H -0.0413 0.6641 0.4770 0.138 Uiso 1 1 calc R . . H30D H -0.0270 0.7068 0.5041 0.138 Uiso 1 1 calc R . . C31X C 0.0498(5) 0.3274(8) 0.8305(6) 0.147(7) Uiso 1 1 d . . . H31B H 0.0395 0.2959 0.8286 0.220 Uiso 1 1 calc R . . H31C H 0.0499 0.3400 0.8062 0.220 Uiso 1 1 calc R . . H31D H 0.0398 0.3508 0.8437 0.220 Uiso 1 1 calc R . . C32X C 0.0932(5) 0.2858(8) 0.8312(6) 0.165(9) Uiso 1 1 d . . . H32B H 0.0825 0.2546 0.8294 0.247 Uiso 1 1 calc R . . H32C H 0.1133 0.2807 0.8448 0.247 Uiso 1 1 calc R . . H32D H 0.0938 0.2978 0.8068 0.247 Uiso 1 1 calc R . . C33X C 0.0817(4) 0.3053(7) 0.8863(5) 0.131(6) Uiso 1 1 d . . . H33A H 0.0618 0.2975 0.8901 0.158 Uiso 1 1 calc R . . H33B H 0.0929 0.2742 0.8890 0.158 Uiso 1 1 calc R . . C34X C 0.0940(5) 0.3343(9) 0.9131(7) 0.162(8) Uiso 1 1 d . . . H34B H 0.1074 0.3133 0.9305 0.194 Uiso 1 1 calc R . . H34C H 0.0782 0.3446 0.9255 0.194 Uiso 1 1 calc R . . C35X C 0.1410(5) 0.3721(7) 0.9251(6) 0.133(7) Uiso 1 1 d . . . H35B H 0.1436 0.3684 0.9515 0.199 Uiso 1 1 calc R . . H35C H 0.1511 0.4018 0.9196 0.199 Uiso 1 1 calc R . . H35D H 0.1493 0.3434 0.9150 0.199 Uiso 1 1 calc R . . C36X C 0.0981(5) 0.4148(8) 0.9286(6) 0.151(8) Uiso 1 1 d . . . H36B H 0.1026 0.4076 0.9547 0.227 Uiso 1 1 calc R . . H36C H 0.0768 0.4172 0.9202 0.227 Uiso 1 1 calc R . . H36D H 0.1072 0.4461 0.9242 0.227 Uiso 1 1 calc R . . N1N N 0.1614(3) 0.7343(5) 0.9290(4) 0.099(4) Uiso 1 1 d D . . O11N O 0.1788(3) 0.7650(6) 0.9371(5) 0.181(6) Uiso 1 1 d D . . O12N O 0.1381(3) 0.7307(5) 0.9289(4) 0.135(4) Uiso 1 1 d D . . O13N O 0.1761(4) 0.6963(6) 0.9237(5) 0.208(7) Uiso 1 1 d D . . N2N N 0.1037(5) 0.3156(9) 0.5936(6) 0.098(7) Uiso 0.50 1 d PD B 1 O21N O 0.1103(6) 0.2944(11) 0.6218(7) 0.171(11) Uiso 0.50 1 d PD B 1 O22N O 0.0878(5) 0.3480(8) 0.5879(6) 0.118(7) Uiso 0.50 1 d PD B 1 O23N O 0.1221(4) 0.3042(6) 0.5771(4) 0.077(5) Uiso 0.50 1 d PD B 1 N3N N 0.2711(3) 0.6339(5) 0.9292(4) 0.037(3) Uiso 0.50 1 d PD C 1 O31N O 0.2446(4) 0.6307(10) 0.9232(11) 0.195(14) Uiso 0.50 1 d PD C 1 O32N O 0.2810(4) 0.6669(7) 0.9381(6) 0.115(7) Uiso 0.50 1 d PD C 1 O33N O 0.2806(5) 0.5933(6) 0.9315(6) 0.119(7) Uiso 0.50 1 d PD C 1 N4N N 0.2494(11) 0.3058(12) 0.6485(9) 0.39(6) Uiso 0.50 1 d PD D 1 O41N O 0.2457(5) 0.3472(8) 0.6570(6) 0.104(7) Uiso 0.50 1 d PD D 1 O42N O 0.2581(10) 0.2951(16) 0.6243(9) 0.193(19) Uiso 0.50 1 d PD D 1 O43N O 0.2630(9) 0.2849(13) 0.6763(10) 0.237(18) Uiso 0.50 1 d PD D 1 N4M N 0.2549(5) 0.3115(8) 0.6452(6) 0.065(6) Uiso 0.50 1 d PD E 2 O41M O 0.2361(12) 0.339(2) 0.649(3) 0.56(8) Uiso 0.50 1 d PD E 2 O42M O 0.2519(12) 0.2768(14) 0.6301(16) 0.28(3) Uiso 0.50 1 d PD E 2 O43M O 0.2764(8) 0.3357(16) 0.6408(14) 0.27(2) Uiso 0.50 1 d PD E 2 N5N N 0.1707(5) 0.4598(8) 0.4512(6) 0.146(8) Uiso 0.70 1 d PD F 1 O51N O 0.1786(3) 0.4264(5) 0.4338(4) 0.088(4) Uiso 0.70 1 d PD F 1 O52N O 0.1466(5) 0.4697(10) 0.4457(7) 0.234(13) Uiso 0.70 1 d PD F 1 O53N O 0.1772(5) 0.4523(8) 0.4849(5) 0.170(8) Uiso 0.70 1 d PD F 1 O54N O 0.1873(7) 0.5001(11) 0.4561(8) 0.088(9) Uiso 0.30 1 d P G 2 N6N N 0.2461(5) 0.4453(8) 0.8654(6) 0.172(8) Uiso 1.018(14) 1 d PD H 1 O61N O 0.2424(6) 0.4689(10) 0.8897(7) 0.322(15) Uiso 1.018(14) 1 d PD H 1 O62N O 0.2568(7) 0.4099(10) 0.8635(8) 0.334(17) Uiso 1.018(14) 1 d PD H 1 O63N O 0.2406(9) 0.4702(13) 0.8378(8) 0.47(3) Uiso 1.018(14) 1 d PD H 1 N7N N 0.3169(6) 0.5147(9) 0.5905(8) 0.147(11) Uiso 0.554(10) 1 d PD I 1 O71N O 0.3430(6) 0.5217(17) 0.597(2) 0.49(5) Uiso 0.554(10) 1 d PD I 1 O72N O 0.3087(4) 0.4809(7) 0.5769(5) 0.106(6) Uiso 0.554(10) 1 d PD I 1 O73N O 0.3059(6) 0.5563(9) 0.5834(8) 0.166(11) Uiso 0.554(10) 1 d PD I 1 N8N N -0.0639(6) 0.6262(8) 0.6380(6) 0.084(6) Uiso 0.50 1 d PD J 1 O81N O -0.0808(7) 0.6192(12) 0.6110(9) 0.186(14) Uiso 0.50 1 d PD J 1 O82N O -0.0413(8) 0.640(2) 0.6425(15) 0.33(3) Uiso 0.50 1 d PD J 1 O83N O -0.0786(14) 0.648(4) 0.658(2) 0.89(14) Uiso 0.50 1 d PD J 1 O1 O 0.0730(4) 0.9239(6) 0.9991(5) 0.077(5) Uiso 0.50 1 d P . . O2 O 0.3317(3) 0.4502(5) 0.5178(4) 0.066(4) Uiso 0.50 1 d P K 2 O3 O 0.1188(4) 0.9857(7) 0.9947(5) 0.098(6) Uiso 0.50 1 d P L 3 O4 O 0.3188(4) 0.3564(6) 0.4932(4) 0.071(4) Uiso 0.50 1 d P M 4 O5 O 0.4287(4) 0.6760(7) 0.9989(6) 0.099(6) Uiso 0.50 1 d P N 5 O6 O 0.3665(4) 0.2919(6) 0.5089(4) 0.070(4) Uiso 0.50 1 d P O 6 O7 O 0.4801(4) 0.7015(7) 1.0502(5) 0.085(5) Uiso 0.50 1 d P P 7 O8 O 0.0590(4) 0.8840(7) 0.6090(5) 0.088(5) Uiso 0.50 1 d P Q 8 O9 O 0.1188(4) 0.9447(7) 0.5472(5) 0.095(6) Uiso 0.50 1 d P R 9 O10 O 0.1194(5) 0.6270(8) 0.9209(6) 0.094(6) Uiso 0.50 1 d P S 10 O11 O 0.3438(5) 0.2981(8) 0.5081(6) 0.110(7) Uiso 0.50 1 d P T 11 O12 O 0.3330(6) 0.7653(10) 0.8349(8) 0.119(8) Uiso 0.50 1 d P U 12 O13 O 0.3906(4) 0.7365(7) 0.9826(6) 0.102(6) Uiso 0.50 1 d P V 13 O14 O 0.1651(7) 0.9275(11) 0.8451(9) 0.147(11) Uiso 0.50 1 d P W 14 O15 O 0.2388(5) 0.5390(8) 0.9252(6) 0.115(7) Uiso 0.50 1 d P X 15 O16 O 0.1745(6) 0.3297(10) 0.8507(8) 0.136(9) Uiso 0.50 1 d P Y 16 O17 O 0.0246(7) 0.9379(13) 0.9435(9) 0.176(12) Uiso 0.50 1 d P Z 17 O18 O 0.4435(6) 0.5298(11) 0.9375(8) 0.164(11) Uiso 0.50 1 d P A 18 O19 O 0.1855(5) 0.7942(8) 0.4774(7) 0.123(8) Uiso 0.50 1 d P B 19 O20 O 0.1051(6) 0.0748(10) 0.8792(8) 0.153(10) Uiso 0.50 1 d P C 20 O21 O 0.3253(6) 0.3914(11) 0.4934(8) 0.147(10) Uiso 0.50 1 d P D 21 O22 O 0.3628(8) 0.4746(14) 0.8710(10) 0.200(14) Uiso 0.50 1 d P E 22 O23 O 0.3069(11) 0.7451(18) 0.5602(14) 0.127(16) Uiso 0.25 1 d P F 23 O25 O 0.0941(6) 0.9547(10) 0.4419(8) 0.150(10) Uiso 0.50 1 d P G 25 O28 O 0.1189(7) 0.0699(12) 0.7737(9) 0.186(13) Uiso 0.50 1 d P H 28 O30 O 0.4611(6) 0.6907(11) 0.9511(8) 0.160(10) Uiso 0.50 1 d P I 30 O31 O -0.0156(10) 0.9599(17) 0.9788(13) 0.123(15) Uiso 0.25 1 d P J 31 O33 O 0.4612(7) 0.7399(12) 0.8891(9) 0.172(11) Uiso 0.50 1 d P K 33 O34 O 0.1177(7) 0.1894(12) 0.7744(9) 0.174(12) Uiso 0.50 1 d P L 34 O36 O 0.3021(6) 0.6867(11) 0.5719(8) 0.156(10) Uiso 0.50 1 d P M 36 O39 O 0.1088(7) 0.7965(11) 0.4667(9) 0.175(11) Uiso 0.50 1 d P N 39 O40 O 0.1023(5) 0.5357(8) 0.5271(6) 0.101(6) Uiso 0.50 1 d P O 40 O41 O 0.0404(9) 0.4445(15) 0.8680(11) 0.187(16) Uiso 0.50 1 d P P 41 O42 O 0.2370(4) 0.7201(6) 0.9192(5) 0.078(5) Uiso 0.50 1 d P Q 42 O43 O 0.1677(7) 0.6846(12) 0.5124(9) 0.179(12) Uiso 0.50 1 d P R 43 O44 O 0.1848(5) 0.6188(9) 0.5263(7) 0.117(7) Uiso 0.50 1 d P S 44 O45 O -0.0346(6) 0.7917(9) 0.6631(7) 0.134(8) Uiso 0.50 1 d P T 45 O46 O 0.3259(9) 0.4775(15) 0.8608(12) 0.102(12) Uiso 0.25 1 d P U 46 O47 O 0.0057(7) 0.6056(10) 0.4825(8) 0.133(9) Uiso 0.50 1 d P V 47 O50 O 0.5356(8) 0.7896(13) 0.9691(10) 0.208(14) Uiso 0.50 1 d P W 50 O51 O 0.0234(6) 0.4098(10) 0.5710(7) 0.144(9) Uiso 0.50 1 d P X 51 O52 O -0.0089(8) 0.4301(13) 0.5760(10) 0.198(13) Uiso 0.50 1 d P Y 52 O1W O 0.0392(10) 0.5179(18) 0.8303(13) 0.126(15) Uiso 0.25 1 d P Z 101 O2W O 0.3108(12) 0.6123(19) 0.5986(16) 0.137(17) Uiso 0.25 1 d P A 102 O3W O 0.4983(15) 0.782(2) 0.9005(19) 0.19(2) Uiso 0.25 1 d P B 103 O4W O 0.4833(10) 0.5992(17) 0.9200(13) 0.120(15) Uiso 0.25 1 d P C 104 O5W O 0.1745(5) 0.9189(8) 0.8305(6) 0.096(6) Uiso 0.50 1 d P D 105 O6W O 0.3991(8) 0.4656(12) 0.8956(10) 0.189(13) Uiso 0.50 1 d P E 106 O7W O 0.0106(6) 0.7937(10) 0.5035(8) 0.153(10) Uiso 0.50 1 d P F 107 O8W O 0.0654(9) 0.0862(15) 0.7655(11) 0.222(16) Uiso 0.50 1 d P G 108 O9W O 0.1732(9) 0.9638(14) 0.7569(11) 0.216(15) Uiso 0.50 1 d P H 109 O10W O 0.1069(10) 0.1775(17) 0.8910(13) 0.118(14) Uiso 0.25 1 d P I 110 O11W O 0.0148(11) 0.4108(18) 0.6243(14) 0.127(16) Uiso 0.25 1 d P J 111 O12W O 0.0603(14) 0.186(2) 0.7606(18) 0.17(2) Uiso 0.25 1 d P K 112 O13W O 0.0020(16) 0.490(2) 0.7719(17) 0.20(3) Uiso 0.25 1 d P . 113 O14W O 0.0052(10) 0.9710(16) 0.8896(13) 0.117(14) Uiso 0.25 1 d P L 114 O16W O 0.1874(17) 0.295(3) 0.768(2) 0.18(3) Uiso 0.25 1 d P M 115 O17W O 0.0512(14) 0.876(2) 0.5344(18) 0.16(2) Uiso 0.25 1 d P N 116 O18W O 0.0170(11) 0.8708(15) 0.4285(14) 0.25(2) Uiso 0.50 1 d P O 117 O19W O 0.1375(7) 0.9833(11) 0.7462(8) 0.169(11) Uiso 0.50 1 d P P 118 O2OW O 0.0742(12) 0.619(2) 0.5180(15) 0.26(2) Uiso 0.50 1 d P Q 120 O21W O 0.0302(8) 0.9194(14) 0.7159(10) 0.208(14) Uiso 0.50 1 d P R 121 O22W O 0.1166(10) 0.5934(16) 0.5202(12) 0.230(17) Uiso 0.50 1 d P S 122 O23W O 0.0317(12) 0.903(2) 0.4824(15) 0.141(17) Uiso 0.25 1 d P T 123 O24W O 0.1766(8) 0.5769(14) 0.5117(11) 0.205(15) Uiso 0.50 1 d P U 124 O25W O 0.1240(6) 0.5150(10) 0.5130(8) 0.149(10) Uiso 0.50 1 d P V 125 O26W O -0.0192(8) 0.8204(15) 0.6302(11) 0.211(15) Uiso 0.50 1 d P W 126 O27W O 0.3039(9) 0.7747(13) 0.8142(10) 0.205(14) Uiso 0.50 1 d P X 127 O28W O 0.1701(7) 0.3012(13) 0.8727(10) 0.179(12) Uiso 0.50 1 d P Y 128 O29W O 0.4763(9) 0.6241(12) 0.8521(12) 0.211(16) Uiso 0.50 1 d P Z 129 O30W O 0.0266(9) 0.6153(12) 0.4878(11) 0.184(14) Uiso 0.50 1 d P A 130 O31W O 0.3450(7) 0.4975(11) 0.8381(8) 0.141(9) Uiso 0.50 1 d P B 131 O32W O 0.2190(6) 0.7303(9) 0.9225(7) 0.121(8) Uiso 0.50 1 d P C 132 O34W O 0.0968(10) 0.7098(17) 0.5104(12) 0.244(18) Uiso 0.50 1 d P D 134 O35W O 0.0400(6) 0.4595(11) 0.8511(9) 0.131(10) Uiso 0.50 1 d P E 135 O36W O 0.0226(9) 0.0275(15) 0.7249(12) 0.242(18) Uiso 0.50 1 d P F 136 O37W O 0.0317(13) 0.975(2) 0.9485(17) 0.16(2) Uiso 0.25 1 d P G 137 O38W O 0.4860(18) 0.692(3) 0.837(2) 0.23(3) Uiso 0.25 1 d P H 138 O39W O 0.3464(7) 0.7496(11) 0.8494(9) 0.146(11) Uiso 0.50 1 d P I 139 O40W O 0.1342(11) 0.2678(19) 0.7523(14) 0.134(17) Uiso 0.25 1 d P J 140 O41W O 0.0905(9) 0.5757(15) 0.5225(10) 0.186(13) Uiso 0.50 1 d P K 141 O43W O 0.1505(10) 0.2090(16) 0.8474(13) 0.259(19) Uiso 0.50 1 d P L 143 O44W O 0.4548(9) 0.5228(15) 0.8845(12) 0.229(16) Uiso 0.50 1 d P M 144 O45W O 0.1956(12) 0.3641(19) 0.8356(16) 0.141(18) Uiso 0.25 1 d P N 145 O46W O -0.0033(9) 0.8574(15) 0.6060(12) 0.223(16) Uiso 0.50 1 d P O 146 O48W O 0.1311(6) 0.6497(10) 0.9252(7) 0.130(9) Uiso 0.50 1 d P P 148 O49W O 0.0636(16) 0.374(2) 0.605(2) 0.18(3) Uiso 0.25 1 d P Q 149 O51W O 0.0760(9) 0.9713(14) 0.7176(11) 0.222(16) Uiso 0.50 1 d P R 151 O52W O 0.0969(8) 0.8802(11) 0.4969(10) 0.186(13) Uiso 0.50 1 d P S 152 O1Z O 0.0557(11) 1.0838(18) 0.8319(14) 0.135(17) Uiso 0.25 1 d P T 154 O10Z O 0.1749(14) 0.975(2) 0.6700(18) 0.16(2) Uiso 0.25 1 d P U 155 O14Z O 0.0748(14) 0.282(2) 0.7262(18) 0.17(2) Uiso 0.25 1 d P V 156 O15Z O 0.4685(17) 0.636(3) 0.798(2) 0.20(3) Uiso 0.25 1 d P W 157 O33Z O 0.0203(18) 0.250(3) 0.742(3) 0.25(4) Uiso 0.25 1 d P X 158 O42Z O 0.0400(17) 0.826(3) 0.528(2) 0.21(3) Uiso 0.25 1 d P Y 159 O43Z O 0.0525(18) 0.906(3) 0.644(2) 0.23(3) Uiso 0.25 1 d P Z 160 O44Z O 0.0778(16) 0.668(3) 0.507(2) 0.19(3) Uiso 0.25 1 d P A 161 O45Z O 0.0000 0.840(3) 0.7500 0.31(3) Uiso 0.50 2 d SP B 162 O46Z O 0.171(2) 0.307(3) 0.747(3) 0.23(4) Uiso 0.25 1 d P C 163 O47Z O 0.0644(14) 0.319(2) 0.6655(17) 0.17(2) Uiso 0.25 1 d P D 164 O50Z O 0.0062(12) 1.057(2) 0.8378(15) 0.145(18) Uiso 0.25 1 d P E 165 O2Z O 0.0000 0.777(5) 0.7500 0.22(5) Uiso 0.20 2 d SP F 166 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 Mn1G 0.0764(17) 0.0808(17) 0.0411(12) -0.0036(10) 0.0052(10) -0.0011(12) N1L 0.116(9) 0.108(8) 0.140(12) 0.007(9) 0.008(10) -0.008(8) C1L 0.131(11) 0.111(10) 0.134(13) 0.004(12) 0.003(11) -0.007(7) C2L 0.113(9) 0.105(8) 0.104(11) -0.005(9) 0.012(10) 0.005(7) C3L 0.121(9) 0.104(6) 0.074(8) 0.008(8) 0.020(9) 0.008(7) C4L 0.113(10) 0.102(7) 0.116(12) -0.001(10) 0.016(10) -0.001(7) C5L 0.129(11) 0.107(8) 0.148(14) -0.005(11) 0.019(13) -0.013(9) N2L 0.145(11) 0.104(8) 0.173(14) -0.007(10) 0.029(12) 0.012(9) C6L 0.115(11) 0.108(8) 0.225(19) -0.033(13) -0.018(14) 0.017(9) C7L 0.129(11) 0.094(7) 0.145(14) -0.018(11) 0.018(11) 0.004(7) C8L 0.117(9) 0.095(6) 0.066(8) -0.005(7) 0.004(8) 0.006(7) C9L 0.120(10) 0.097(8) 0.122(12) -0.006(10) 0.020(11) 0.016(8) C10L 0.155(12) 0.092(9) 0.161(15) -0.009(12) 0.035(13) 0.015(8) N3L 0.123(11) 0.147(13) 0.194(16) 0.016(13) 0.024(12) -0.009(8) C11L 0.107(10) 0.154(12) 0.179(17) 0.019(15) 0.019(13) -0.016(9) C12L 0.109(9) 0.127(10) 0.121(12) 0.015(11) 0.026(11) 0.013(8) C13L 0.127(7) 0.106(9) 0.074(9) -0.001(8) 0.016(9) 0.003(6) C14L 0.128(10) 0.131(10) 0.158(15) -0.005(12) 0.044(14) -0.012(9) C15L 0.135(11) 0.152(12) 0.22(2) -0.017(16) 0.015(17) -0.011(10) C16L 0.109(8) 0.100(6) 0.057(7) -0.014(7) -0.004(8) 0.009(6) N16L 0.136(9) 0.093(6) 0.064(7) -0.015(6) -0.001(7) 0.016(6) C17L 0.115(8) 0.103(6) 0.041(6) 0.002(7) -0.001(7) 0.020(7) N17L 0.138(8) 0.118(7) 0.038(5) 0.000(6) 0.026(7) 0.027(7) C18L 0.119(7) 0.100(8) 0.045(6) -0.007(7) 0.017(7) 0.013(6) N18L 0.113(7) 0.107(7) 0.057(6) -0.010(6) 0.015(7) 0.007(6) Co1L 0.081(5) 0.156(7) 0.087(5) 0.000 0.031(4) 0.000 Co2L 0.106(4) 0.064(3) 0.070(3) 0.0045(19) 0.005(2) 0.029(2) Pd1A 0.0628(5) 0.0457(4) 0.0235(3) -0.0012(3) 0.0035(3) 0.0032(4) Pd2A 0.0906(7) 0.0544(5) 0.0438(5) 0.0067(4) 0.0087(4) -0.0048(5) Pd3A 0.0746(7) 0.0882(7) 0.0389(4) -0.0120(4) -0.0023(4) 0.0008(5) Pd4A 0.1122(9) 0.0746(6) 0.0405(5) -0.0096(4) 0.0100(5) 0.0187(6) Pd5A 0.0585(6) 0.0822(7) 0.0488(5) 0.0017(4) 0.0055(4) 0.0069(5) Pd6A 0.0865(7) 0.0697(6) 0.0346(4) 0.0027(4) 0.0107(4) -0.0089(5) N1A 0.064(6) 0.053(5) 0.029(4) -0.005(3) 0.002(4) 0.005(4) C1A 0.068(7) 0.052(6) 0.029(5) -0.003(4) -0.001(4) 0.004(5) C2A 0.080(8) 0.057(6) 0.031(5) 0.006(4) 0.009(5) -0.003(6) C3A 0.071(8) 0.059(7) 0.033(5) -0.005(4) 0.001(5) -0.009(6) C4A 0.089(9) 0.051(6) 0.034(5) -0.009(4) -0.010(5) 0.003(6) C5A 0.076(8) 0.051(6) 0.034(5) 0.008(4) -0.001(5) -0.001(5) N2A 0.101(8) 0.048(5) 0.044(5) -0.001(4) 0.005(5) -0.005(5) C6A 0.101(10) 0.041(6) 0.055(7) 0.000(5) 0.000(6) -0.019(6) C7A 0.107(10) 0.052(7) 0.042(6) -0.006(5) -0.012(6) -0.006(6) C8A 0.089(9) 0.068(8) 0.038(6) 0.000(5) -0.002(6) 0.003(7) C9A 0.108(11) 0.059(7) 0.049(7) -0.014(5) -0.004(7) 0.002(7) C10A 0.115(10) 0.048(6) 0.029(5) -0.002(4) -0.007(6) -0.006(6) N3A 0.082(7) 0.064(6) 0.045(5) -0.001(4) -0.004(5) -0.007(5) C11A 0.082(9) 0.065(7) 0.039(6) -0.005(5) -0.005(5) 0.002(6) C12A 0.105(10) 0.057(7) 0.046(6) 0.000(5) 0.007(6) -0.008(7) C13A 0.073(8) 0.057(7) 0.041(6) 0.001(5) -0.010(5) 0.000(6) C14A 0.079(9) 0.054(7) 0.056(7) -0.005(5) -0.005(6) -0.006(6) C15A 0.109(11) 0.068(8) 0.045(6) -0.020(6) 0.010(7) -0.010(7) N4A 0.054(5) 0.065(5) 0.033(4) -0.005(4) -0.005(4) 0.004(4) C16A 0.063(7) 0.059(6) 0.035(5) 0.003(4) -0.002(5) 0.006(5) C17A 0.087(9) 0.067(7) 0.032(5) 0.008(5) 0.013(5) 0.017(6) C18A 0.057(7) 0.076(7) 0.036(5) 0.003(5) -0.002(5) 0.003(6) C19A 0.055(7) 0.075(7) 0.033(5) 0.003(5) -0.002(5) 0.002(6) C20A 0.057(7) 0.061(6) 0.029(5) 0.003(4) 0.002(4) 0.005(5) N5A 0.058(6) 0.087(7) 0.039(5) 0.003(4) 0.005(5) 0.000(5) C21A 0.078(9) 0.113(11) 0.048(7) -0.011(7) 0.022(7) 0.004(8) C22A 0.078(9) 0.105(10) 0.032(5) -0.001(6) 0.010(6) -0.004(7) C23A 0.060(7) 0.073(7) 0.037(5) 0.006(5) 0.004(5) -0.003(6) C24A 0.075(9) 0.105(10) 0.041(6) 0.005(6) 0.014(6) 0.004(8) C25A 0.070(8) 0.090(9) 0.046(6) 0.010(6) -0.002(6) 0.004(7) N6A 0.054(6) 0.097(7) 0.042(5) 0.008(5) 0.003(4) 0.005(5) C26A 0.071(8) 0.094(9) 0.039(6) 0.012(6) 0.021(6) 0.014(7) C27A 0.066(8) 0.099(9) 0.046(6) 0.004(6) 0.013(6) 0.017(7) C28A 0.055(7) 0.093(9) 0.034(5) -0.001(5) 0.007(5) 0.008(6) C29A 0.063(8) 0.119(10) 0.035(5) 0.012(6) 0.016(5) 0.015(7) C30A 0.069(9) 0.112(11) 0.057(7) -0.002(7) 0.023(6) 0.013(8) N7A 0.075(7) 0.062(6) 0.046(5) -0.003(4) 0.004(5) 0.002(5) C31A 0.091(9) 0.065(7) 0.039(6) -0.004(5) 0.015(6) -0.011(7) C32A 0.089(10) 0.069(8) 0.049(6) -0.012(6) 0.002(6) -0.006(7) C33A 0.083(9) 0.064(7) 0.044(6) -0.010(5) 0.006(6) 0.008(6) C34A 0.099(10) 0.080(9) 0.051(7) -0.022(6) 0.017(7) -0.009(8) C35A 0.101(11) 0.084(9) 0.041(6) -0.010(6) 0.002(7) -0.008(8) N8A 0.077(7) 0.082(7) 0.055(6) -0.004(5) 0.015(5) 0.018(6) C36A 0.068(9) 0.107(11) 0.068(8) -0.009(8) 0.020(7) 0.009(8) C37A 0.087(10) 0.091(10) 0.072(8) -0.026(7) 0.031(8) -0.008(8) C38A 0.069(8) 0.072(8) 0.053(7) -0.006(6) 0.000(6) 0.010(6) C39A 0.071(9) 0.103(10) 0.048(7) -0.007(6) 0.013(6) -0.004(7) C40A 0.073(9) 0.104(10) 0.033(5) -0.010(6) 0.016(6) -0.005(7) N9A 0.088(8) 0.079(7) 0.046(5) -0.004(5) 0.014(6) 0.013(6) C41A 0.088(10) 0.083(9) 0.057(7) -0.005(6) 0.013(7) 0.019(7) C42A 0.107(11) 0.082(9) 0.046(7) -0.006(6) 0.010(7) 0.004(8) C43A 0.082(9) 0.097(10) 0.037(6) -0.002(6) 0.012(6) 0.004(7) C44A 0.087(10) 0.107(11) 0.044(7) -0.009(7) -0.008(7) 0.000(8) C45A 0.096(10) 0.108(11) 0.037(6) -0.013(6) 0.013(6) -0.005(8) N10A 0.086(7) 0.080(7) 0.040(5) -0.007(5) 0.013(5) -0.001(6) C46A 0.082(10) 0.066(8) 0.051(7) -0.013(6) 0.004(6) -0.003(7) C47A 0.096(10) 0.056(7) 0.052(7) -0.010(5) 0.009(6) -0.006(7) C48A 0.083(9) 0.071(8) 0.032(5) -0.009(5) 0.004(5) -0.009(7) C49A 0.087(10) 0.059(7) 0.046(6) -0.001(5) -0.001(6) -0.002(7) C50A 0.074(9) 0.082(9) 0.047(6) -0.005(6) -0.002(6) -0.006(7) N11A 0.115(10) 0.089(8) 0.021(4) -0.011(4) 0.009(5) 0.009(7) C51A 0.104(10) 0.080(9) 0.025(5) -0.010(5) 0.001(6) 0.000(8) C52A 0.092(10) 0.071(8) 0.037(6) -0.013(5) 0.017(6) -0.003(7) C53A 0.115(11) 0.077(9) 0.020(5) -0.006(5) 0.005(6) 0.003(8) C54A 0.092(10) 0.062(8) 0.051(7) -0.010(5) 0.003(6) -0.008(7) C55A 0.078(10) 0.070(9) 0.071(8) 0.008(6) -0.013(7) -0.013(8) N12A 0.076(7) 0.078(7) 0.031(4) 0.000(4) -0.001(4) 0.000(6) C56A 0.097(11) 0.058(7) 0.051(7) -0.005(5) -0.011(7) -0.004(7) C57A 0.085(9) 0.070(8) 0.063(7) 0.006(6) 0.013(7) 0.004(7) C58A 0.074(9) 0.073(8) 0.037(5) -0.011(5) 0.002(5) -0.002(7) C59A 0.071(9) 0.075(8) 0.055(7) 0.001(6) 0.007(6) 0.008(7) C60A 0.079(9) 0.066(8) 0.047(6) -0.004(5) 0.011(6) -0.006(7) C61A 0.072(8) 0.058(7) 0.043(6) -0.001(5) 0.005(5) 0.000(6) N61A 0.081(7) 0.053(6) 0.048(5) -0.005(4) -0.007(5) -0.006(5) C62A 0.075(8) 0.055(7) 0.048(6) 0.003(5) -0.003(6) -0.009(6) N62A 0.094(7) 0.054(5) 0.033(4) -0.004(4) -0.001(4) -0.002(5) C63A 0.086(9) 0.065(7) 0.036(5) -0.014(5) 0.000(5) -0.002(6) N63A 0.073(6) 0.053(5) 0.046(5) -0.007(4) -0.002(4) -0.002(5) C64A 0.065(8) 0.062(7) 0.048(6) 0.008(5) 0.013(5) 0.010(6) N64A 0.078(7) 0.080(6) 0.027(4) -0.001(4) 0.009(4) 0.001(5) C65A 0.077(8) 0.074(7) 0.030(5) -0.001(5) 0.017(5) -0.004(6) N65A 0.053(6) 0.099(7) 0.034(4) 0.006(4) 0.004(4) 0.007(5) C66A 0.068(8) 0.084(8) 0.036(5) 0.009(5) 0.012(5) 0.000(6) N66A 0.061(6) 0.087(7) 0.038(5) 0.003(4) 0.011(4) 0.014(5) C67A 0.095(10) 0.069(8) 0.054(7) -0.008(6) 0.023(7) 0.009(7) N67A 0.074(7) 0.085(7) 0.045(5) -0.008(5) 0.016(5) -0.007(6) C68A 0.090(10) 0.073(8) 0.056(7) -0.011(6) 0.010(7) 0.009(7) N68A 0.079(7) 0.089(7) 0.036(5) -0.005(5) 0.014(5) 0.001(6) C69A 0.085(9) 0.074(8) 0.046(6) -0.011(6) 0.017(6) 0.003(7) N69A 0.087(7) 0.070(6) 0.042(5) -0.014(4) 0.008(5) 0.008(5) C70A 0.062(7) 0.067(8) 0.034(5) -0.008(5) -0.004(5) 0.002(6) N70A 0.083(8) 0.065(6) 0.034(4) -0.009(4) 0.001(5) -0.007(6) C71A 0.089(10) 0.069(8) 0.029(5) -0.011(5) 0.004(5) 0.009(7) N71A 0.077(7) 0.066(6) 0.035(4) -0.014(4) 0.003(4) 0.000(5) C72A 0.096(10) 0.050(7) 0.032(5) -0.004(4) 0.005(6) -0.001(7) N72A 0.075(7) 0.057(6) 0.042(5) -0.008(4) 0.004(5) -0.002(5) N1X 0.067(6) 0.060(6) 0.044(5) -0.003(4) 0.012(4) 0.011(5) N2X 0.066(6) 0.051(5) 0.057(5) -0.005(4) 0.012(5) 0.000(4) N3X 0.104(9) 0.103(9) 0.056(6) 0.019(6) 0.020(6) -0.014(7) N4X 0.104(9) 0.082(7) 0.062(6) 0.018(5) 0.005(6) -0.019(6) N5X 0.096(8) 0.083(7) 0.053(6) -0.006(5) -0.001(6) 0.003(6) N6X 0.088(8) 0.121(10) 0.055(6) -0.015(6) -0.005(6) 0.009(7) N7X 0.094(9) 0.098(8) 0.059(6) -0.006(6) 0.015(6) 0.013(7) N8X 0.170(14) 0.087(9) 0.084(9) -0.031(7) 0.024(9) 0.048(9) N9X 0.069(7) 0.086(7) 0.055(6) 0.005(5) -0.012(5) -0.002(6) N10X 0.067(7) 0.090(8) 0.106(9) -0.007(7) 0.016(7) -0.008(6) N11X 0.122(10) 0.072(7) 0.064(7) 0.006(5) 0.026(7) -0.009(7) N12X 0.123(10) 0.100(9) 0.054(6) 0.011(6) 0.034(7) -0.011(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 C10G C12G 1.42(6) . ? C10F C15G 1.70(5) . ? C10E C11G 1.30(5) . ? C10D C13G 1.51(5) . ? C11G C15G 1.4200 . ? C11G C12G 1.4200 . ? C11G Mn1G 2.030(14) . ? C12G C13G 1.4200 . ? C12G Mn1G 2.012(14) . ? C13G C14G 1.4200 . ? C13G Mn1G 2.006(14) . ? C14G C15G 1.4200 . ? C14G Mn1G 2.021(14) . ? C15G Mn1G 2.035(14) . ? C17G O17G 1.107(18) . ? C17G Mn1G 1.828(17) . ? Mn1G C16G 1.840(15) . ? Mn1G C18G 1.853(15) . ? Mn1G C17H 1.89(2) . ? Mn1G C15H 2.018(14) . ? Mn1G C14H 2.025(14) . ? Mn1G C11H 2.044(15) . ? C16G O16G 1.088(15) . ? C18G O18G 1.082(14) . ? C11H C15H 1.432(7) . ? C11H C12H 1.432(7) . ? C12H C13H 1.432(7) . ? C13H C14H 1.432(7) . ? C14H C15H 1.432(7) . ? C17H O17H 1.062(18) . ? N1L C5L 1.329(15) . ? N1L C1L 1.350(15) . ? N1L Co2L 2.253(14) 4_556 ? C1L C2L 1.388(16) . ? C2L C3L 1.384(14) . ? C3L C4L 1.383(14) . ? C3L C16L 1.49(2) . ? C4L C5L 1.407(16) . ? N2L C10L 1.347(15) . ? N2L C6L 1.361(15) . ? N2L Co2L 2.235(15) . ? C6L C7L 1.387(16) . ? C7L C8L 1.378(14) . ? C8L C9L 1.378(14) . ? C8L C17L 1.47(2) . ? C9L C10L 1.405(16) . ? N3L C11L 1.34(2) . ? N3L C15L 1.49(3) . ? N3L Co1L 2.239(19) . ? C11L C12L 1.44(2) . ? C12L C13L 1.38(2) . ? C13L C14L 1.44(2) . ? C13L C18L 1.50(2) . ? C14L C15L 1.34(3) . ? C16L N16L 1.311(18) . ? C16L N18L 1.378(19) . ? N16L C17L 1.316(19) . ? C17L N17L 1.305(19) . ? N17L C18L 1.353(18) . ? C18L N18L 1.306(18) . ? Co1L O6L 2.09(3) . ? Co1L O6L 2.09(3) 2_556 ? Co1L O5L 2.10(3) 2_556 ? Co1L O5L 2.10(3) . ? Co1L N3L 2.239(19) 2_556 ? Co2L O4L 2.10(3) . ? Co2L O3L 2.11(3) . ? Co2L O1L 2.19(3) . ? Co2L O2L 2.21(3) . ? Co2L N1L 2.253(14) 4_546 ? Pd1A N4A 2.025(9) . ? Pd1A N1X 2.029(9) . ? Pd1A N1A 2.037(8) . ? Pd1A N2X 2.054(8) . ? Pd2A N4X 2.032(11) . ? Pd2A N7A 2.033(10) . ? Pd2A N2A 2.040(9) . ? Pd2A N3X 2.080(12) . ? Pd3A N3A 2.021(9) . ? Pd3A N6X 2.023(11) . ? Pd3A N5X 2.033(12) . ? Pd3A N10A 2.073(11) . ? Pd4A N9A 2.007(9) . ? Pd4A N7X 2.013(11) . ? Pd4A N11A 2.035(11) . ? Pd4A N8X 2.105(13) . ? Pd5A N10X 2.016(12) . ? Pd5A N8A 2.023(11) . ? Pd5A N6A 2.026(9) . ? Pd5A N9X 2.046(10) . ? Pd6A N12A 2.029(10) . ? Pd6A N5A 2.039(9) . ? Pd6A N11X 2.048(11) . ? Pd6A N12X 2.071(10) . ? N1A C1A 1.330(12) . ? N1A C5A 1.354(12) . ? C1A C2A 1.344(14) . ? C2A C3A 1.400(13) . ? C3A C4A 1.395(14) . ? C3A C61A 1.481(14) . ? C4A C5A 1.388(14) . ? N2A C10A 1.340(13) . ? N2A C6A 1.340(14) . ? C6A C7A 1.358(15) . ? C7A C8A 1.391(15) . ? C8A C9A 1.423(15) . ? C8A C62A 1.483(15) . ? C9A C10A 1.368(15) . ? N3A C11A 1.325(13) . ? N3A C15A 1.363(15) . ? C11A C12A 1.380(15) . ? C12A C13A 1.400(15) . ? C13A C14A 1.392(14) . ? C13A C63A 1.513(14) . ? C14A C15A 1.384(15) . ? N4A C20A 1.330(12) . ? N4A C16A 1.352(12) . ? C16A C17A 1.366(15) . ? C17A C18A 1.393(15) . ? C18A C19A 1.401(13) . ? C18A C64A 1.475(15) . ? C19A C20A 1.363(14) . ? N5A C25A 1.320(15) . ? N5A C21A 1.335(15) . ? C21A C22A 1.416(15) . ? C22A C23A 1.367(16) . ? C23A C24A 1.339(16) . ? C23A C65A 1.543(13) . ? C24A C25A 1.394(16) . ? N6A C30A 1.320(14) . ? N6A C26A 1.345(13) . ? C26A C27A 1.377(15) . ? C27A C28A 1.375(15) . ? C28A C29A 1.397(15) . ? C28A C66A 1.506(16) . ? C29A C30A 1.400(16) . ? N7A C31A 1.359(14) . ? N7A C35A 1.367(14) . ? C31A C32A 1.346(16) . ? C32A C33A 1.404(15) . ? C33A C34A 1.388(17) . ? C33A C67A 1.457(17) . ? C34A C35A 1.344(18) . ? N8A C36A 1.353(15) . ? N8A C40A 1.372(15) . ? C36A C37A 1.404(18) . ? C37A C38A 1.389(17) . ? C38A C39A 1.394(16) . ? C38A C68A 1.483(17) . ? C39A C40A 1.345(16) . ? N9A C41A 1.336(16) . ? N9A C45A 1.360(16) . ? C41A C42A 1.363(16) . ? C42A C43A 1.368(17) . ? C43A C44A 1.344(17) . ? C43A C69A 1.476(15) . ? C44A C45A 1.412(16) . ? N10A C50A 1.308(15) . ? N10A C46A 1.325(15) . ? C46A C47A 1.383(17) . ? C47A C48A 1.373(15) . ? C48A C49A 1.405(16) . ? C48A C70A 1.509(17) . ? C49A C50A 1.352(17) . ? N11A C55A 1.329(16) . ? N11A C51A 1.340(16) . ? C51A C52A 1.347(16) . ? C52A C53A 1.441(17) . ? C53A C54A 1.391(17) . ? C53A C71A 1.481(17) . ? C54A C55A 1.384(17) . ? N12A C56A 1.297(15) . ? N12A C60A 1.310(14) . ? C56A C57A 1.389(17) . ? C57A C58A 1.405(16) . ? C58A C59A 1.395(16) . ? C58A C72A 1.492(16) . ? C59A C60A 1.365(16) . ? C61A N63A 1.332(13) . ? C61A N61A 1.333(13) . ? N61A C62A 1.331(13) . ? C62A N62A 1.312(13) . ? N62A C63A 1.330(13) . ? C63A N63A 1.331(13) . ? C64A N66A 1.307(13) . ? C64A N64A 1.347(12) . ? N64A C65A 1.328(14) . ? C65A N65A 1.327(14) . ? N65A C66A 1.362(13) . ? C66A N66A 1.315(13) . ? C67A N67A 1.339(15) . ? C67A N69A 1.358(14) . ? N67A C68A 1.322(15) . ? C68A N68A 1.367(14) . ? N68A C69A 1.356(15) . ? C69A N69A 1.332(15) . ? C70A N70A 1.331(14) . ? C70A N72A 1.344(14) . ? N70A C71A 1.319(15) . ? C71A N71A 1.366(15) . ? N71A C72A 1.334(14) . ? C72A N72A 1.318(15) . ? N1X C1X 1.449(16) . ? N1X C2X 1.516(16) . ? N1X C3X 1.52(2) . ? N2X C6X 1.442(15) . ? N2X C4X 1.456(18) . ? N2X C5X 1.475(15) . ? N3X C7X 1.425(18) . ? N3X C9X 1.51(2) . ? N3X C8X 1.535(19) . ? N4X C10X 1.472(19) . ? N4X C11X 1.506(17) . ? N4X C12X 1.532(18) . ? N5X C14X 1.41(2) . ? N5X C15X 1.45(2) . ? N5X C13X 1.49(2) . ? N6X C16X 1.41(3) . ? N6X C17X 1.409(18) . ? N6X C18X 1.45(2) . ? N7X C21X 1.429(19) . ? N7X C19X 1.45(2) . ? N7X C20X 1.51(2) . ? N8X C23X 1.46(2) . ? N8X C24X 1.49(2) . ? N8X C22X 1.51(3) . ? N9X C25X 1.454(16) . ? N9X C27X 1.460(17) . ? N9X C26X 1.493(17) . ? N10X C29X 1.467(17) . ? N10X C30X 1.514(17) . ? N10X C28X 1.529(19) . ? N11X C31X 1.41(2) . ? N11X C32X 1.42(2) . ? N11X C33X 1.43(2) . ? N12X C34X 1.37(2) . ? N12X C36X 1.45(2) . ? N12X C35X 1.47(2) . ? C3X C4X 1.35(2) . ? C9X C10X 1.42(2) . ? C15X C16X 1.24(3) . ? C21X C22X 1.24(3) . ? C27X C28X 1.43(2) . ? C33X C34X 1.32(3) . ? N1N O12N 1.090(12) . ? N1N O11N 1.161(14) . ? N1N O13N 1.277(14) . ? N2N O22N 1.144(15) . ? N2N O21N 1.189(17) . ? N2N O23N 1.193(16) . ? N3N O32N 1.035(14) . ? N3N O33N 1.190(15) . ? N3N O31N 1.210(16) . ? N4N O42N 1.106(18) . ? N4N O41N 1.196(19) . ? N4N O43N 1.245(19) . ? N4M O42M 1.099(17) . ? N4M O41M 1.182(18) . ? N4M O43M 1.234(18) . ? N5N O52N 1.133(16) . ? N5N O51N 1.218(16) . ? N5N O53N 1.260(16) . ? N6N O62N 1.093(16) . ? N6N O61N 1.158(16) . ? N6N O63N 1.224(17) . ? N7N O72N 1.089(16) . ? N7N O71N 1.204(18) . ? N7N O73N 1.250(17) . ? N8N O82N 1.098(17) . ? N8N O81N 1.171(17) . ? N8N O83N 1.246(18) . ? O13W O13W 1.62(13) 2_556 ? 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 C10E C11G C15G 108(4) . . ? C10E C11G C12G 144(4) . . ? C15G C11G C12G 108.0 . . ? C10E C11G Mn1G 125.2(11) . . ? C15G C11G Mn1G 69.8(4) . . ? C12G C11G Mn1G 68.7(4) . . ? C11G C12G C13G 108.0 . . ? C11G C12G C10G 143(4) . . ? C13G C12G C10G 109(4) . . ? C11G C12G Mn1G 70.1(4) . . ? C13G C12G Mn1G 69.1(4) . . ? C10G C12G Mn1G 124.1(11) . . ? C14G C13G C12G 108.0 . . ? C14G C13G C10D 125(3) . . ? C12G C13G C10D 127(3) . . ? C14G C13G Mn1G 69.9(4) . . ? C12G C13G Mn1G 69.5(4) . . ? C10D C13G Mn1G 125.7(8) . . ? C13G C14G C15G 108.0 . . ? C13G C14G Mn1G 68.8(4) . . ? C15G C14G Mn1G 70.1(4) . . ? C11G C15G C14G 108.0 . . ? C11G C15G C10F 120(3) . . ? C14G C15G C10F 132(3) . . ? C11G C15G Mn1G 69.3(4) . . ? C14G C15G Mn1G 69.0(4) . . ? C10F C15G Mn1G 127.1(7) . . ? O17G C17G Mn1G 167(3) . . ? C17G Mn1G C16G 92.5(11) . . ? C17G Mn1G C18G 83.5(11) . . ? C16G Mn1G C18G 99.7(8) . . ? C17G Mn1G C17H 165.4(13) . . ? C16G Mn1G C17H 99.9(10) . . ? C18G Mn1G C17H 101.8(10) . . ? C17G Mn1G C13G 122.3(13) . . ? C16G Mn1G C13G 145.2(12) . . ? C18G Mn1G C13G 87.2(9) . . ? C17H Mn1G C13G 45.4(15) . . ? C17G Mn1G C12G 90.5(11) . . ? C16G Mn1G C12G 149.7(11) . . ? C18G Mn1G C12G 110.6(11) . . ? C17H Mn1G C12G 74.9(11) . . ? C13G Mn1G C12G 41.4(3) . . ? C17G Mn1G C15H 34.5(15) . . ? C16G Mn1G C15H 125.4(14) . . ? C18G Mn1G C15H 88.5(12) . . ? C17H Mn1G C15H 131.3(14) . . ? C13G Mn1G C15H 88.7(14) . . ? C12G Mn1G C15H 57.2(14) . . ? C17G Mn1G C14G 160.0(12) . . ? C16G Mn1G C14G 104.3(11) . . ? C18G Mn1G C14G 103.8(11) . . ? C17H Mn1G C14G 5.4(12) . . ? C13G Mn1G C14G 41.3(3) . . ? C12G Mn1G C14G 69.5(5) . . ? C15H Mn1G C14G 126.1(14) . . ? C17G Mn1G C14H 22.2(15) . . ? C16G Mn1G C14H 84.9(13) . . ? C18G Mn1G C14H 105.3(12) . . ? C17H Mn1G C14H 151.2(12) . . ? C13G Mn1G C14H 126.4(14) . . ? C12G Mn1G C14H 86.7(13) . . ? C15H Mn1G C14H 41.5(3) . . ? C14G Mn1G C14H 147.4(12) . . ? C17G Mn1G C11G 95.5(11) . . ? C16G Mn1G C11G 108.6(11) . . ? C18G Mn1G C11G 151.7(11) . . ? C17H Mn1G C11G 73.3(11) . . ? C13G Mn1G C11G 69.4(5) . . ? C12G Mn1G C11G 41.1(3) . . ? C15H Mn1G C11G 75.8(17) . . ? C14G Mn1G C11G 69.1(5) . . ? C14H Mn1G C11G 78.3(12) . . ? C17G Mn1G C15G 131.8(13) . . ? C16G Mn1G C15G 86.7(8) . . ? C18G Mn1G C15G 144.1(11) . . ? C17H Mn1G C15G 42.4(15) . . ? C13G Mn1G C15G 69.3(5) . . ? C12G Mn1G C15G 69.2(5) . . ? C15H Mn1G C15G 116.6(17) . . ? C14G Mn1G C15G 41.0(3) . . ? C14H Mn1G C15G 110.4(14) . . ? C11G Mn1G C15G 40.9(3) . . ? C17G Mn1G C11H 73.4(13) . . ? C16G Mn1G C11H 143.7(14) . . ? C18G Mn1G C11H 111.4(16) . . ? C17H Mn1G C11H 92.0(12) . . ? C13G Mn1G C11H 57.7(14) . . ? C12G Mn1G C11H 17.5(12) . . ? C15H Mn1G C11H 41.3(3) . . ? C14G Mn1G C11H 86.6(12) . . ? C14H Mn1G C11H 69.4(5) . . ? C11G Mn1G C11H 43(2) . . ? C15G Mn1G C11H 79.2(19) . . ? O16G C16G Mn1G 173.9(19) . . ? O18G C18G Mn1G 177.4(18) . . ? C15H C11H C12H 108.0 . . ? C15H C11H Mn1G 68.4(5) . . ? C12H C11H Mn1G 70.5(5) . . ? C13H C12H C11H 108.0 . . ? C13H C12H Mn1G 69.2(5) . . ? C11H C12H Mn1G 68.7(5) . . ? C14H C13H C12H 108.0 . . ? C14H C13H Mn1G 68.3(5) . . ? C12H C13H Mn1G 70.1(5) . . ? C13H C14H C15H 108.0 . . ? C13H C14H Mn1G 70.6(5) . . ? C15H C14H Mn1G 69.0(6) . . ? C11H C15H C14H 108.0 . . ? C11H C15H Mn1G 70.3(5) . . ? C14H C15H Mn1G 69.5(6) . . ? O17H C17H Mn1G 176(3) . . ? C5L N1L C1L 117.9(16) . . ? C5L N1L Co2L 119.8(11) . 4_556 ? C1L N1L Co2L 122.3(11) . 4_556 ? N1L C1L C2L 123.3(16) . . ? C3L C2L C1L 118.2(14) . . ? C4L C3L C2L 119.6(15) . . ? C4L C3L C16L 121.3(14) . . ? C2L C3L C16L 119.0(14) . . ? C3L C4L C5L 118.2(14) . . ? N1L C5L C4L 122.9(15) . . ? C10L N2L C6L 117.7(16) . . ? C10L N2L Co2L 122.0(11) . . ? C6L N2L Co2L 120.2(11) . . ? N2L C6L C7L 123.2(16) . . ? C8L C7L C6L 118.6(15) . . ? C7L C8L C9L 119.3(15) . . ? C7L C8L C17L 120.8(14) . . ? C9L C8L C17L 119.8(14) . . ? C8L C9L C10L 119.5(15) . . ? N2L C10L C9L 121.6(16) . . ? C11L N3L C15L 118(2) . . ? C11L N3L Co1L 120.0(16) . . ? C15L N3L Co1L 122.4(15) . . ? N3L C11L C12L 118(2) . . ? C13L C12L C11L 122(2) . . ? C12L C13L C14L 121.5(19) . . ? C12L C13L C18L 119.1(17) . . ? C14L C13L C18L 119.0(17) . . ? C15L C14L C13L 114(2) . . ? C14L C15L N3L 126(2) . . ? N16L C16L N18L 124.7(16) . . ? N16L C16L C3L 120.3(16) . . ? N18L C16L C3L 114.6(14) . . ? C16L N16L C17L 117.4(17) . . ? N17L C17L N16L 123.0(16) . . ? N17L C17L C8L 117.4(16) . . ? N16L C17L C8L 119.6(16) . . ? C17L N17L C18L 116.2(16) . . ? N18L C18L N17L 126.0(17) . . ? N18L C18L C13L 117.5(15) . . ? N17L C18L C13L 116.4(16) . . ? C18L N18L C16L 112.3(14) . . ? O6L Co1L O6L 87.1(17) . 2_556 ? O6L Co1L O5L 176.6(12) . 2_556 ? O6L Co1L O5L 95.8(13) 2_556 2_556 ? O6L Co1L O5L 95.8(13) . . ? O6L Co1L O5L 176.6(12) 2_556 . ? O5L Co1L O5L 81.5(18) 2_556 . ? O6L Co1L N3L 86.7(10) . . ? O6L Co1L N3L 94.2(10) 2_556 . ? O5L Co1L N3L 91.3(10) 2_556 . ? O5L Co1L N3L 87.8(10) . . ? O6L Co1L N3L 94.2(10) . 2_556 ? O6L Co1L N3L 86.7(10) 2_556 2_556 ? O5L Co1L N3L 87.8(10) 2_556 2_556 ? O5L Co1L N3L 91.3(10) . 2_556 ? N3L Co1L N3L 178.7(11) . 2_556 ? O4L Co2L O3L 88.8(10) . . ? O4L Co2L O1L 90.8(10) . . ? O3L Co2L O1L 177.5(10) . . ? O4L Co2L O2L 178.9(10) . . ? O3L Co2L O2L 92.3(10) . . ? O1L Co2L O2L 88.1(10) . . ? O4L Co2L N2L 86.6(8) . . ? O3L Co2L N2L 89.2(8) . . ? O1L Co2L N2L 88.3(8) . . ? O2L Co2L N2L 93.2(8) . . ? O4L Co2L N1L 91.4(8) . 4_546 ? O3L Co2L N1L 93.0(8) . 4_546 ? O1L Co2L N1L 89.5(8) . 4_546 ? O2L Co2L N1L 88.7(8) . 4_546 ? N2L Co2L N1L 177.0(6) . 4_546 ? N4A Pd1A N1X 178.7(4) . . ? N4A Pd1A N1A 84.6(3) . . ? N1X Pd1A N1A 94.6(3) . . ? N4A Pd1A N2X 94.1(3) . . ? N1X Pd1A N2X 86.6(4) . . ? N1A Pd1A N2X 177.2(4) . . ? N4X Pd2A N7A 95.1(4) . . ? N4X Pd2A N2A 178.7(5) . . ? N7A Pd2A N2A 86.2(4) . . ? N4X Pd2A N3X 85.9(5) . . ? N7A Pd2A N3X 178.3(4) . . ? N2A Pd2A N3X 92.7(4) . . ? N3A Pd3A N6X 179.3(5) . . ? N3A Pd3A N5X 94.6(4) . . ? N6X Pd3A N5X 85.8(5) . . ? N3A Pd3A N10A 85.6(4) . . ? N6X Pd3A N10A 94.0(5) . . ? N5X Pd3A N10A 179.7(5) . . ? N9A Pd4A N7X 95.7(4) . . ? N9A Pd4A N11A 84.6(4) . . ? N7X Pd4A N11A 178.7(5) . . ? N9A Pd4A N8X 177.4(5) . . ? N7X Pd4A N8X 86.8(4) . . ? N11A Pd4A N8X 92.8(4) . . ? N10X Pd5A N8A 94.3(4) . . ? N10X Pd5A N6A 179.5(5) . . ? N8A Pd5A N6A 85.9(4) . . ? N10X Pd5A N9X 85.8(4) . . ? N8A Pd5A N9X 176.3(4) . . ? N6A Pd5A N9X 94.0(4) . . ? N12A Pd6A N5A 84.0(4) . . ? N12A Pd6A N11X 179.2(5) . . ? N5A Pd6A N11X 95.4(4) . . ? N12A Pd6A N12X 93.7(4) . . ? N5A Pd6A N12X 177.0(5) . . ? N11X Pd6A N12X 87.0(5) . . ? C1A N1A C5A 118.6(8) . . ? C1A N1A Pd1A 121.4(6) . . ? C5A N1A Pd1A 119.9(7) . . ? N1A C1A C2A 124.7(9) . . ? C1A C2A C3A 117.9(10) . . ? C4A C3A C2A 118.8(9) . . ? C4A C3A C61A 121.0(9) . . ? C2A C3A C61A 120.2(10) . . ? C5A C4A C3A 119.1(9) . . ? N1A C5A C4A 120.8(9) . . ? C10A N2A C6A 119.3(9) . . ? C10A N2A Pd2A 119.0(7) . . ? C6A N2A Pd2A 121.4(7) . . ? N2A C6A C7A 121.8(10) . . ? C6A C7A C8A 120.6(10) . . ? C7A C8A C9A 117.1(10) . . ? C7A C8A C62A 123.0(10) . . ? C9A C8A C62A 119.9(10) . . ? C10A C9A C8A 118.6(10) . . ? N2A C10A C9A 122.5(10) . . ? C11A N3A C15A 119.9(10) . . ? C11A N3A Pd3A 118.7(7) . . ? C15A N3A Pd3A 119.9(7) . . ? N3A C11A C12A 121.8(11) . . ? C11A C12A C13A 119.3(11) . . ? C14A C13A C12A 118.8(10) . . ? C14A C13A C63A 119.6(10) . . ? C12A C13A C63A 121.7(10) . . ? C15A C14A C13A 118.7(11) . . ? N3A C15A C14A 121.4(10) . . ? C20A N4A C16A 118.7(9) . . ? C20A N4A Pd1A 118.9(7) . . ? C16A N4A Pd1A 122.3(7) . . ? N4A C16A C17A 122.6(10) . . ? C16A C17A C18A 119.3(9) . . ? C17A C18A C19A 117.0(10) . . ? C17A C18A C64A 122.4(9) . . ? C19A C18A C64A 120.6(10) . . ? C20A C19A C18A 120.5(10) . . ? N4A C20A C19A 121.9(9) . . ? C25A N5A C21A 119.5(10) . . ? C25A N5A Pd6A 120.4(8) . . ? C21A N5A Pd6A 119.3(8) . . ? N5A C21A C22A 121.3(11) . . ? C23A C22A C21A 117.0(12) . . ? C24A C23A C22A 121.6(11) . . ? C24A C23A C65A 119.9(11) . . ? C22A C23A C65A 118.4(10) . . ? C23A C24A C25A 118.6(12) . . ? N5A C25A C24A 121.9(12) . . ? C30A N6A C26A 119.8(10) . . ? C30A N6A Pd5A 121.4(8) . . ? C26A N6A Pd5A 118.5(7) . . ? N6A C26A C27A 121.4(10) . . ? C28A C27A C26A 119.8(11) . . ? C27A C28A C29A 118.8(11) . . ? C27A C28A C66A 119.4(10) . . ? C29A C28A C66A 121.8(10) . . ? C28A C29A C30A 118.0(10) . . ? N6A C30A C29A 122.1(11) . . ? C31A N7A C35A 117.8(11) . . ? C31A N7A Pd2A 120.3(7) . . ? C35A N7A Pd2A 121.3(9) . . ? C32A C31A N7A 121.8(10) . . ? C31A C32A C33A 120.6(12) . . ? C34A C33A C32A 116.9(12) . . ? C34A C33A C67A 122.4(11) . . ? C32A C33A C67A 120.6(11) . . ? C35A C34A C33A 120.6(11) . . ? C34A C35A N7A 122.2(12) . . ? C36A N8A C40A 118.0(11) . . ? C36A N8A Pd5A 121.4(9) . . ? C40A N8A Pd5A 120.3(8) . . ? N8A C36A C37A 122.1(12) . . ? C38A C37A C36A 117.9(12) . . ? C37A C38A C39A 119.8(12) . . ? C37A C38A C68A 121.0(11) . . ? C39A C38A C68A 119.1(12) . . ? C40A C39A C38A 119.2(12) . . ? C39A C40A N8A 123.0(11) . . ? C41A N9A C45A 117.6(11) . . ? C41A N9A Pd4A 121.4(9) . . ? C45A N9A Pd4A 120.3(9) . . ? N9A C41A C42A 121.6(14) . . ? C41A C42A C43A 121.8(14) . . ? C44A C43A C42A 118.0(11) . . ? C44A C43A C69A 119.9(12) . . ? C42A C43A C69A 122.2(12) . . ? C43A C44A C45A 119.6(13) . . ? N9A C45A C44A 121.4(13) . . ? C50A N10A C46A 120.8(12) . . ? C50A N10A Pd3A 121.0(9) . . ? C46A N10A Pd3A 117.6(9) . . ? N10A C46A C47A 120.7(12) . . ? C48A C47A C46A 118.4(12) . . ? C47A C48A C49A 119.6(13) . . ? C47A C48A C70A 120.3(12) . . ? C49A C48A C70A 120.0(11) . . ? C50A C49A C48A 117.2(12) . . ? N10A C50A C49A 123.1(13) . . ? C55A N11A C51A 119.1(12) . . ? C55A N11A Pd4A 120.1(10) . . ? C51A N11A Pd4A 120.6(10) . . ? N11A C51A C52A 122.9(14) . . ? C51A C52A C53A 117.8(12) . . ? C54A C53A C52A 119.7(12) . . ? C54A C53A C71A 118.9(14) . . ? C52A C53A C71A 121.4(12) . . ? C55A C54A C53A 116.3(13) . . ? N11A C55A C54A 124.2(13) . . ? C56A N12A C60A 118.6(11) . . ? C56A N12A Pd6A 120.6(9) . . ? C60A N12A Pd6A 120.4(9) . . ? N12A C56A C57A 126.1(13) . . ? C56A C57A C58A 115.4(13) . . ? C59A C58A C57A 117.6(12) . . ? C59A C58A C72A 121.6(12) . . ? C57A C58A C72A 120.8(12) . . ? C60A C59A C58A 120.7(12) . . ? N12A C60A C59A 121.6(12) . . ? N63A C61A N61A 125.1(10) . . ? N63A C61A C3A 116.9(9) . . ? N61A C61A C3A 118.0(9) . . ? C62A N61A C61A 113.8(9) . . ? N62A C62A N61A 127.7(10) . . ? N62A C62A C8A 115.5(10) . . ? N61A C62A C8A 116.8(9) . . ? C62A N62A C63A 112.2(9) . . ? N63A C63A N62A 127.5(10) . . ? N63A C63A C13A 115.3(10) . . ? N62A C63A C13A 117.2(9) . . ? C63A N63A C61A 113.6(9) . . ? N66A C64A N64A 124.9(10) . . ? N66A C64A C18A 117.8(9) . . ? N64A C64A C18A 117.2(10) . . ? C65A N64A C64A 113.1(9) . . ? N65A C65A N64A 128.3(9) . . ? N65A C65A C23A 116.3(10) . . ? N64A C65A C23A 115.4(10) . . ? C65A N65A C66A 111.9(9) . . ? N66A C66A N65A 125.2(10) . . ? N66A C66A C28A 117.1(9) . . ? N65A C66A C28A 117.6(10) . . ? C64A N66A C66A 116.5(9) . . ? N67A C67A N69A 125.1(12) . . ? N67A C67A C33A 118.8(10) . . ? N69A C67A C33A 116.1(12) . . ? C68A N67A C67A 114.9(10) . . ? N67A C68A N68A 125.8(12) . . ? N67A C68A C38A 119.0(11) . . ? N68A C68A C38A 115.1(12) . . ? C69A N68A C68A 113.9(11) . . ? N69A C69A N68A 125.1(10) . . ? N69A C69A C43A 117.7(12) . . ? N68A C69A C43A 117.2(11) . . ? C69A N69A C67A 115.1(11) . . ? N70A C70A N72A 126.2(11) . . ? N70A C70A C48A 116.6(11) . . ? N72A C70A C48A 117.2(10) . . ? C71A N70A C70A 114.7(10) . . ? N70A C71A N71A 125.0(11) . . ? N70A C71A C53A 118.7(12) . . ? N71A C71A C53A 116.3(12) . . ? C72A N71A C71A 113.6(11) . . ? N72A C72A N71A 126.8(11) . . ? N72A C72A C58A 116.9(11) . . ? N71A C72A C58A 116.3(12) . . ? C72A N72A C70A 113.7(10) . . ? C1X N1X C2X 108.0(10) . . ? C1X N1X C3X 117.8(11) . . ? C2X N1X C3X 100.9(11) . . ? C1X N1X Pd1A 112.5(8) . . ? C2X N1X Pd1A 113.8(7) . . ? C3X N1X Pd1A 103.4(9) . . ? C6X N2X C4X 113.0(11) . . ? C6X N2X C5X 110.8(10) . . ? C4X N2X C5X 104.5(10) . . ? C6X N2X Pd1A 109.4(7) . . ? C4X N2X Pd1A 106.4(9) . . ? C5X N2X Pd1A 112.6(7) . . ? C7X N3X C9X 113.5(13) . . ? C7X N3X C8X 110.6(12) . . ? C9X N3X C8X 106.9(13) . . ? C7X N3X Pd2A 111.8(9) . . ? C9X N3X Pd2A 103.9(10) . . ? C8X N3X Pd2A 109.8(9) . . ? C10X N4X C11X 109.6(11) . . ? C10X N4X C12X 111.8(12) . . ? C11X N4X C12X 109.6(12) . . ? C10X N4X Pd2A 106.3(10) . . ? C11X N4X Pd2A 111.2(8) . . ? C12X N4X Pd2A 108.3(9) . . ? C14X N5X C15X 110.3(13) . . ? C14X N5X C13X 107.9(15) . . ? C15X N5X C13X 111.0(14) . . ? C14X N5X Pd3A 111.4(11) . . ? C15X N5X Pd3A 106.5(10) . . ? C13X N5X Pd3A 109.8(11) . . ? C16X N6X C17X 118.9(16) . . ? C16X N6X C18X 105.7(16) . . ? C17X N6X C18X 108.5(15) . . ? C16X N6X Pd3A 102.0(14) . . ? C17X N6X Pd3A 112.8(10) . . ? C18X N6X Pd3A 108.3(11) . . ? C21X N7X C19X 107.5(14) . . ? C21X N7X C20X 111.7(14) . . ? C19X N7X C20X 111.3(14) . . ? C21X N7X Pd4A 104.9(10) . . ? C19X N7X Pd4A 110.3(11) . . ? C20X N7X Pd4A 111.0(10) . . ? C23X N8X C24X 114.7(14) . . ? C23X N8X C22X 114.5(16) . . ? C24X N8X C22X 103.7(17) . . ? C23X N8X Pd4A 111.8(11) . . ? C24X N8X Pd4A 108.6(11) . . ? C22X N8X Pd4A 102.6(13) . . ? C25X N9X C27X 114.2(11) . . ? C25X N9X C26X 111.1(11) . . ? C27X N9X C26X 104.5(11) . . ? C25X N9X Pd5A 110.4(8) . . ? C27X N9X Pd5A 106.2(9) . . ? C26X N9X Pd5A 110.2(9) . . ? C29X N10X C30X 108.2(11) . . ? C29X N10X C28X 109.0(11) . . ? C30X N10X C28X 109.5(12) . . ? C29X N10X Pd5A 114.1(9) . . ? C30X N10X Pd5A 110.8(8) . . ? C28X N10X Pd5A 105.2(9) . . ? C31X N11X C32X 109.8(16) . . ? C31X N11X C33X 114.9(15) . . ? C32X N11X C33X 108.1(15) . . ? C31X N11X Pd6A 111.1(11) . . ? C32X N11X Pd6A 108.8(12) . . ? C33X N11X Pd6A 103.8(10) . . ? C34X N12X C36X 107.1(16) . . ? C34X N12X C35X 113.5(16) . . ? C36X N12X C35X 106.2(14) . . ? C34X N12X Pd6A 103.2(13) . . ? C36X N12X Pd6A 114.6(12) . . ? C35X N12X Pd6A 112.4(11) . . ? C4X C3X N1X 115.6(16) . . ? C3X C4X N2X 115.3(16) . . ? C10X C9X N3X 110.2(16) . . ? C9X C10X N4X 112.7(15) . . ? C16X C15X N5X 115(2) . . ? C15X C16X N6X 128(3) . . ? C22X C21X N7X 126(2) . . ? C21X C22X N8X 119(2) . . ? C28X C27X N9X 109.2(14) . . ? C27X C28X N10X 110.1(14) . . ? C34X C33X N11X 120(2) . . ? C33X C34X N12X 125(2) . . ? O12N N1N O11N 134.9(17) . . ? O12N N1N O13N 119.4(16) . . ? O11N N1N O13N 104.9(15) . . ? O22N N2N O21N 126(2) . . ? O22N N2N O23N 127(2) . . ? O21N N2N O23N 105(2) . . ? O32N N3N O33N 131(2) . . ? O32N N3N O31N 120(2) . . ? O33N N3N O31N 107.2(18) . . ? O42N N4N O41N 124(4) . . ? O42N N4N O43N 111(3) . . ? O41N N4N O43N 106(3) . . ? O42M N4M O41M 126(3) . . ? O42M N4M O43M 114(3) . . ? O41M N4M O43M 109(3) . . ? O52N N5N O51N 118(2) . . ? O52N N5N O53N 104(2) . . ? O51N N5N O53N 113(2) . . ? O62N N6N O61N 133(3) . . ? O62N N6N O63N 117(2) . . ? O61N N6N O63N 109(2) . . ? O72N N7N O71N 119(3) . . ? O72N N7N O73N 125(3) . . ? O71N N7N O73N 105(2) . . ? O82N N8N O81N 130(3) . . ? O82N N8N O83N 112(3) . . ? O81N N8N O83N 104(3) . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 30.20 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 2.120 _refine_diff_density_min -1.030 _refine_diff_density_rms 0.212 #==END data_1(2-5) _database_code_depnum_ccdc_archive 'CCDC 618994' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C131.80 H144 Mn N41.50 O35.05 Pd6' _chemical_formula_weight 3563.63 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' Mn Mn 0.3368 0.7283 '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 24.817(7) _cell_length_b 24.848(10) _cell_length_c 24.935(6) _cell_angle_alpha 64.503(18) _cell_angle_beta 65.157(18) _cell_angle_gamma 60.19(2) _cell_volume 11617(6) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5959 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 17.6 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.019 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3613 _exptl_absorpt_coefficient_mu 0.564 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8840 _exptl_absorpt_correction_T_max 0.9774 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker SMART CCD area detector system' _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 131319 _diffrn_reflns_av_R_equivalents 0.1981 _diffrn_reflns_av_sigmaI/netI 0.5568 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 0.94 _diffrn_reflns_theta_max 30.10 _reflns_number_total 64747 _reflns_number_gt 10583 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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. ; _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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 64747 _refine_ls_number_parameters 1531 _refine_ls_number_restraints 104 _refine_ls_R_factor_all 0.4879 _refine_ls_R_factor_gt 0.1712 _refine_ls_wR_factor_ref 0.5531 _refine_ls_wR_factor_gt 0.4301 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.006 _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 Pd1A Pd 1.08281(7) -0.40185(6) 0.61094(6) 0.0818(5) Uani 1 1 d . . . Pd2A Pd 1.15263(7) -0.40611(7) 1.10509(6) 0.0869(5) Uani 1 1 d . . . Pd3A Pd 1.14896(8) 0.08822(7) 0.61440(7) 0.0921(5) Uani 1 1 d . . . Pd4A Pd 0.66551(8) 0.15226(7) 1.10613(7) 0.1008(6) Uani 1 1 d . . . Pd5A Pd 0.59343(8) -0.33412(9) 1.10341(8) 0.1133(6) Uani 1 1 d . . . Pd6A Pd 0.59150(7) 0.15261(10) 0.61287(7) 0.1081(6) Uani 1 1 d . . . N1A N 1.1110(7) -0.3667(7) 0.6502(7) 0.089(4) Uani 1 1 d . . . C1A C 1.1170(10) -0.3977(8) 0.7095(8) 0.104(7) Uani 1 1 d . . . H1AA H 1.1134 -0.4385 0.7299 0.125 Uiso 1 1 calc R . . C2A C 1.1276(9) -0.3715(8) 0.7386(7) 0.083(5) Uani 1 1 d . . . H2AA H 1.1350 -0.3952 0.7783 0.099 Uiso 1 1 calc R . . C3A C 1.1279(8) -0.3068(8) 0.7102(8) 0.080(5) Uani 1 1 d . . . C4A C 1.1244(9) -0.2784(8) 0.6485(8) 0.098(6) Uani 1 1 d . . . H4AA H 1.1289 -0.2382 0.6256 0.118 Uiso 1 1 calc R . . C5A C 1.1142(9) -0.3107(9) 0.6217(8) 0.086(6) Uani 1 1 d . . . H5AA H 1.1095 -0.2905 0.5809 0.104 Uiso 1 1 calc R . . N2A N 1.1562(7) -0.3652(7) 1.0142(6) 0.084(4) Uani 1 1 d . . . C6A C 1.1594(8) -0.3093(9) 0.9860(8) 0.084(5) Uani 1 1 d . . . H6AA H 1.1642 -0.2891 1.0076 0.101 Uiso 1 1 calc R . . C7A C 1.1561(8) -0.2764(8) 0.9239(7) 0.081(5) Uani 1 1 d . . . H7AA H 1.1588 -0.2351 0.9042 0.098 Uiso 1 1 calc R . . C8A C 1.1489(8) -0.3057(8) 0.8939(8) 0.076(5) Uani 1 1 d . . . C9A C 1.1471(9) -0.3663(8) 0.9242(9) 0.092(6) Uani 1 1 d . . . H9AA H 1.1423 -0.3870 0.9030 0.111 Uiso 1 1 calc R . . C10A C 1.1520(9) -0.3977(8) 0.9830(8) 0.085(5) Uani 1 1 d . . . H10A H 1.1525 -0.4402 1.0023 0.101 Uiso 1 1 calc R . . N3A N 1.1563(7) -0.0051(6) 0.6518(7) 0.084(4) Uani 1 1 d . . . C11A C 1.1507(8) -0.0338(8) 0.6235(8) 0.085(5) Uani 1 1 d . . . H11A H 1.1490 -0.0129 0.5819 0.102 Uiso 1 1 calc R . . C12A C 1.1471(9) -0.0960(9) 0.6519(7) 0.094(6) Uani 1 1 d . . . H12A H 1.1434 -0.1164 0.6298 0.113 Uiso 1 1 calc R . . C13A C 1.1490(8) -0.1253(8) 0.7126(8) 0.078(5) Uani 1 1 d . . . C14A C 1.1552(11) -0.0935(10) 0.7441(9) 0.118(7) Uani 1 1 d . . . H14A H 1.1598 -0.1142 0.7849 0.141 Uiso 1 1 calc R . . C15A C 1.1544(11) -0.0319(9) 0.7140(10) 0.116(7) Uani 1 1 d . . . H15A H 1.1525 -0.0076 0.7360 0.139 Uiso 1 1 calc R . . N4A N 0.9937(7) -0.3489(8) 0.6514(8) 0.093(5) Uani 1 1 d . . . C16A C 0.9673(10) -0.2878(12) 0.6230(10) 0.116(7) Uani 1 1 d . . . H16A H 0.9864 -0.2707 0.5810 0.139 Uiso 1 1 calc R . . C17A C 0.9092(12) -0.2469(12) 0.6560(11) 0.137(9) Uani 1 1 d . . . H17A H 0.8925 -0.2017 0.6372 0.165 Uiso 1 1 calc R . . C18A C 0.8782(10) -0.2717(13) 0.7125(10) 0.123(8) Uani 1 1 d . . . C19A C 0.9058(12) -0.3380(14) 0.7414(11) 0.151(10) Uani 1 1 d . . . H19A H 0.8839 -0.3569 0.7813 0.181 Uiso 1 1 calc R . . C20A C 0.9637(10) -0.3747(11) 0.7122(9) 0.109(7) Uani 1 1 d . . . H20A H 0.9844 -0.4186 0.7331 0.131 Uiso 1 1 calc R . . N5A N 0.6321(8) 0.0600(8) 0.6518(8) 0.105(5) Uani 1 1 d . . . C21A C 0.6026(11) 0.0340(15) 0.7085(11) 0.156(12) Uani 1 1 d . . . H21A H 0.5609 0.0598 0.7278 0.187 Uiso 1 1 calc R . . C22A C 0.6325(13) -0.0322(18) 0.7413(10) 0.163(12) Uani 1 1 d . . . H22A H 0.6083 -0.0485 0.7810 0.195 Uiso 1 1 calc R . . C23A C 0.6970(13) -0.0760(18) 0.7183(11) 0.130(10) Uani 1 1 d . . . C24A C 0.7226(11) -0.0434(17) 0.6611(15) 0.166(12) Uani 1 1 d . . . H24A H 0.7652 -0.0669 0.6409 0.200 Uiso 1 1 calc R . . C25A C 0.6920(11) 0.0237(16) 0.6272(10) 0.132(9) Uani 1 1 d . . . H25A H 0.7149 0.0416 0.5875 0.159 Uiso 1 1 calc R . . N6A N 0.6360(10) -0.3004(11) 1.0120(7) 0.111(6) Uani 1 1 d . . . C26A C 0.6956(12) -0.3387(11) 0.9839(10) 0.109(7) Uani 1 1 d . . . H26A H 0.7140 -0.3826 1.0061 0.131 Uiso 1 1 calc R . . C27A C 0.7316(14) -0.3159(13) 0.9227(12) 0.155(11) Uani 1 1 d . . . H27A H 0.7740 -0.3412 0.9040 0.187 Uiso 1 1 calc R . . C28A C 0.6956(11) -0.2502(16) 0.8930(11) 0.130(9) Uani 1 1 d . . . C29A C 0.6345(12) -0.2115(13) 0.9207(13) 0.138(9) Uani 1 1 d . . . H29A H 0.6130 -0.1678 0.9000 0.166 Uiso 1 1 calc R . . C30A C 0.6071(11) -0.2413(14) 0.9813(13) 0.122(8) Uani 1 1 d . . . H30A H 0.5648 -0.2169 1.0013 0.147 Uiso 1 1 calc R . . N7A N 1.0574(8) -0.3505(9) 1.1174(7) 0.091(5) Uani 1 1 d . . . C31A C 1.0191(12) -0.3751(10) 1.1231(9) 0.106(7) Uani 1 1 d . . . H31A H 1.0364 -0.4201 1.1279 0.127 Uiso 1 1 calc R . . C32A C 0.9532(11) -0.3399(10) 1.1227(8) 0.101(6) Uani 1 1 d . . . H32A H 0.9288 -0.3602 1.1237 0.121 Uiso 1 1 calc R . . C33A C 0.9261(10) -0.2762(8) 1.1208(7) 0.075(5) Uani 1 1 d . . . C34A C 0.9691(12) -0.2525(10) 1.1164(8) 0.090(6) Uani 1 1 d . . . H34A H 0.9540 -0.2084 1.1141 0.108 Uiso 1 1 calc R . . C35A C 1.0336(11) -0.2922(11) 1.1152(9) 0.096(6) Uani 1 1 d . . . H35A H 1.0607 -0.2740 1.1127 0.115 Uiso 1 1 calc R . . N8A N 0.6458(9) -0.3020(10) 1.1169(7) 0.088(5) Uani 1 1 d . . . C36A C 0.6244(10) -0.2418(15) 1.1169(9) 0.114(7) Uani 1 1 d . . . H36A H 0.5805 -0.2159 1.1172 0.137 Uiso 1 1 calc R . . C37A C 0.6594(13) -0.2128(11) 1.1165(9) 0.115(8) Uani 1 1 d . . . H37A H 0.6401 -0.1682 1.1143 0.138 Uiso 1 1 calc R . . C38A C 0.7268(11) -0.2505(10) 1.1195(8) 0.089(6) Uani 1 1 d . . . C39A C 0.7459(10) -0.3161(12) 1.1201(9) 0.109(7) Uani 1 1 d . . . H39A H 0.7879 -0.3466 1.1237 0.131 Uiso 1 1 calc R . . C40A C 0.7038(16) -0.3364(11) 1.1156(10) 0.112(7) Uani 1 1 d . . . H40A H 0.7207 -0.3785 1.1114 0.134 Uiso 1 1 calc R . . N9A N 0.6952(9) 0.0562(8) 1.1194(7) 0.109(6) Uani 1 1 d . . . C41A C 0.7574(11) 0.0194(9) 1.1220(9) 0.101(6) Uani 1 1 d . . . H41A H 0.7830 0.0369 1.1235 0.121 Uiso 1 1 calc R . . C42A C 0.7825(10) -0.0456(10) 1.1222(9) 0.116(7) Uani 1 1 d . . . H42A H 0.8264 -0.0718 1.1221 0.139 Uiso 1 1 calc R . . C43A C 0.7458(10) -0.0717(9) 1.1225(8) 0.085(5) Uiso 1 1 d . . . C44A C 0.6857(9) -0.0317(8) 1.1181(8) 0.092(6) Uani 1 1 d . . . H44A H 0.6597 -0.0464 1.1131 0.111 Uiso 1 1 calc R . . C45A C 0.6622(11) 0.0290(11) 1.1206(9) 0.099(6) Uiso 1 1 d . . . H45A H 0.6176 0.0537 1.1235 0.118 Uiso 1 1 calc R . . N10A N 1.0545(9) 0.1106(8) 0.6565(9) 0.097(6) Uani 1 1 d . . . C46A C 1.0352(12) 0.1128(10) 0.7129(10) 0.096(7) Uani 1 1 d . . . H46A H 1.0631 0.1083 0.7327 0.116 Uiso 1 1 calc R . . C47A C 0.9724(15) 0.1219(9) 0.7416(10) 0.117(9) Uani 1 1 d . . . H47A H 0.9573 0.1236 0.7830 0.141 Uiso 1 1 calc R . . C48A C 0.9260(10) 0.1294(8) 0.7153(8) 0.085(5) Uani 1 1 d . . . C49A C 0.9621(18) 0.1250(9) 0.6466(9) 0.153(13) Uani 1 1 d . . . H49A H 0.9399 0.1266 0.6225 0.184 Uiso 1 1 calc R . . C50A C 1.0199(12) 0.1195(11) 0.6238(13) 0.121(11) Uani 1 1 d . . . H50A H 1.0389 0.1219 0.5813 0.145 Uiso 1 1 calc R . . N11A N 0.6954(9) 0.1546(8) 1.0188(7) 0.094(5) Uani 1 1 d . . . C51A C 0.6596(10) 0.1592(9) 0.9880(9) 0.096(6) Uani 1 1 d . . . H51A H 0.6166 0.1626 1.0094 0.116 Uiso 1 1 calc R . . C52A C 0.6819(12) 0.1595(10) 0.9244(9) 0.105(6) Uani 1 1 d . . . H52A H 0.6538 0.1656 0.9039 0.126 Uiso 1 1 calc R . . C53A C 0.7481(11) 0.1503(9) 0.8932(9) 0.092(6) Uani 1 1 d . . . C54A C 0.7863(10) 0.1488(8) 0.9242(9) 0.102(6) Uani 1 1 d . . . H54A H 0.8295 0.1455 0.9047 0.122 Uiso 1 1 calc R . . C55A C 0.7547(13) 0.1526(10) 0.9876(10) 0.113(7) Uani 1 1 d . . . H55A H 0.7785 0.1538 1.0083 0.135 Uiso 1 1 calc R . . N12A N 0.6413(8) 0.1591(9) 0.6545(8) 0.108(6) Uani 1 1 d . . . C56A C 0.7026(14) 0.1589(11) 0.6214(13) 0.141(11) Uani 1 1 d . . . H56A H 0.7171 0.1625 0.5786 0.169 Uiso 1 1 calc R . . C57A C 0.7408(12) 0.1538(10) 0.6491(9) 0.123(8) Uani 1 1 d . . . H57A H 0.7833 0.1517 0.6266 0.148 Uiso 1 1 calc R . . C58A C 0.7185(12) 0.1515(11) 0.7124(9) 0.106(7) Uani 1 1 d . . . C59A C 0.6561(11) 0.1547(12) 0.7429(11) 0.137(9) Uani 1 1 d . . . H59A H 0.6392 0.1527 0.7854 0.164 Uiso 1 1 calc R . . C60A C 0.6190(10) 0.1610(11) 0.7103(10) 0.118(8) Uani 1 1 d . . . H60A H 0.5751 0.1669 0.7303 0.142 Uiso 1 1 calc R . . C61A C 1.1320(8) -0.2737(8) 0.7439(9) 0.082(5) Uani 1 1 d . . . N61A N 1.1394(8) -0.3055(6) 0.8016(6) 0.092(5) Uani 1 1 d . . . C62A C 1.1464(9) -0.2743(9) 0.8286(8) 0.086(6) Uani 1 1 d . . . N62A N 1.1474(7) -0.2155(7) 0.8026(7) 0.092(5) Uani 1 1 d . . . C63A C 1.1449(9) -0.1901(9) 0.7468(9) 0.086(5) Uani 1 1 d . . . N63A N 1.1377(6) -0.2166(6) 0.7120(6) 0.077(4) Uani 1 1 d . . . C64A C 0.8076(11) -0.2315(12) 0.7536(14) 0.112(8) Uani 1 1 d . . . N64A N 0.7860(9) -0.1724(12) 0.7169(8) 0.122(7) Uani 1 1 d . . . C65A C 0.7308(13) -0.1425(13) 0.7466(12) 0.113(8) Uani 1 1 d . . . N65A N 0.6961(8) -0.1625(12) 0.8031(10) 0.129(7) Uani 1 1 d . . . C66A C 0.7311(14) -0.2256(16) 0.8282(12) 0.123(8) Uani 1 1 d . . . N66A N 0.7848(10) -0.2587(10) 0.8062(9) 0.125(7) Uani 1 1 d . . . C67A C 0.8606(11) -0.2359(10) 1.1203(7) 0.084(5) Uani 1 1 d . . . N67A N 0.8224(9) -0.2627(7) 1.1232(6) 0.081(4) Uani 1 1 d . . . C68A C 0.7623(11) -0.2237(11) 1.1224(8) 0.080(5) Uani 1 1 d . . . N68A N 0.7341(8) -0.1630(9) 1.1206(7) 0.092(5) Uani 1 1 d . . . C69A C 0.7748(12) -0.1430(8) 1.1229(8) 0.089(6) Uani 1 1 d . . . N69A N 0.8368(8) -0.1732(7) 1.1205(6) 0.081(4) Uani 1 1 d . . . C70A C 0.8565(10) 0.1375(9) 0.7440(9) 0.098(6) Uani 1 1 d . . . N70A N 0.8318(10) 0.1412(7) 0.8065(7) 0.099(5) Uani 1 1 d . . . C71A C 0.7704(10) 0.1468(9) 0.8317(9) 0.083(6) Uani 1 1 d . . . N71A N 0.7343(9) 0.1514(9) 0.8044(8) 0.110(6) Uani 1 1 d . . . C72A C 0.7573(11) 0.1478(10) 0.7487(13) 0.116(8) Uani 1 1 d . . . N72A N 0.8182(10) 0.1424(8) 0.7143(7) 0.106(6) Uani 1 1 d . . . C1X C 1.2056(14) -0.5130(14) 0.6261(14) 0.189(12) Uiso 1 1 d . . . H1XA H 1.2492 -0.5403 0.6080 0.284 Uiso 1 1 calc R . . H1XB H 1.1798 -0.5394 0.6515 0.284 Uiso 1 1 calc R . . H1XC H 1.2074 -0.4934 0.6517 0.284 Uiso 1 1 calc R . . C2X C 1.2070(11) -0.4129(11) 0.5284(11) 0.142(8) Uiso 1 1 d . . . H2XA H 1.2506 -0.4388 0.5087 0.213 Uiso 1 1 calc R . . H2XB H 1.2093 -0.3913 0.5517 0.213 Uiso 1 1 calc R . . H2XC H 1.1845 -0.3804 0.4967 0.213 Uiso 1 1 calc R . . C3X C 1.1565(17) -0.4945(17) 0.5448(16) 0.212(14) Uiso 1 1 d . . . H3XA H 1.1866 -0.4974 0.5037 0.255 Uiso 1 1 calc R . . H3XB H 1.1657 -0.5391 0.5725 0.255 Uiso 1 1 calc R . . C4X C 1.1049(16) -0.4734(15) 0.5406(14) 0.165(11) Uiso 1 1 d . . . H4XA H 1.0956 -0.5107 0.5478 0.198 Uiso 1 1 calc R . . H4XB H 1.1063 -0.4484 0.4970 0.198 Uiso 1 1 calc R . . C5X C 1.0186(12) -0.3884(12) 0.5362(12) 0.157(10) Uiso 1 1 d . . . H5XA H 1.0041 -0.4060 0.5187 0.235 Uiso 1 1 calc R . . H5XB H 1.0450 -0.3651 0.5029 0.235 Uiso 1 1 calc R . . H5XC H 0.9811 -0.3586 0.5586 0.235 Uiso 1 1 calc R . . C6X C 1.0135(14) -0.4745(14) 0.6233(13) 0.187(11) Uiso 1 1 d . . . H6XA H 0.9991 -0.4902 0.6039 0.280 Uiso 1 1 calc R . . H6XB H 0.9760 -0.4470 0.6480 0.280 Uiso 1 1 calc R . . H6XC H 1.0401 -0.5115 0.6500 0.280 Uiso 1 1 calc R . . C7X C 1.2659(11) -0.5124(11) 1.0694(10) 0.128(8) Uiso 1 1 d . . . H7XA H 1.3124 -0.5375 1.0626 0.192 Uiso 1 1 calc R . . H7XB H 1.2543 -0.4949 1.0305 0.192 Uiso 1 1 calc R . . H7XC H 1.2429 -0.5403 1.0997 0.192 Uiso 1 1 calc R . . C8X C 1.2891(11) -0.4246(12) 1.0535(11) 0.146(9) Uiso 1 1 d . . . H8XA H 1.3346 -0.4537 1.0481 0.219 Uiso 1 1 calc R . . H8XB H 1.2798 -0.3937 1.0738 0.219 Uiso 1 1 calc R . . H8XC H 1.2798 -0.4012 1.0132 0.219 Uiso 1 1 calc R . . C9X C 1.2595(12) -0.4829(12) 1.1542(11) 0.141(8) Uiso 1 1 d . . . H9XA H 1.3026 -0.5177 1.1553 0.169 Uiso 1 1 calc R . . H9XB H 1.2579 -0.4459 1.1615 0.169 Uiso 1 1 calc R . . C10X C 1.2137(12) -0.5045(13) 1.1998(12) 0.152(9) Uiso 1 1 d . . . H10B H 1.2213 -0.5180 1.2404 0.183 Uiso 1 1 calc R . . H10C H 1.2153 -0.5420 1.1935 0.183 Uiso 1 1 calc R . . C11X C 1.0995(11) -0.4798(11) 1.2296(11) 0.137(8) Uiso 1 1 d . . . H11B H 1.0987 -0.4991 1.2733 0.205 Uiso 1 1 calc R . . H11C H 1.1119 -0.5135 1.2113 0.205 Uiso 1 1 calc R . . H11D H 1.0566 -0.4473 1.2254 0.205 Uiso 1 1 calc R . . C12X C 1.1291(12) -0.4007(12) 1.2239(11) 0.149(9) Uiso 1 1 d . . . H12B H 1.1270 -0.4203 1.2679 0.223 Uiso 1 1 calc R . . H12C H 1.0867 -0.3677 1.2188 0.223 Uiso 1 1 calc R . . H12D H 1.1608 -0.3807 1.2039 0.223 Uiso 1 1 calc R . . C13X C 1.2671(13) 0.0358(13) 0.5276(13) 0.169(11) Uiso 1 1 d . . . H13A H 1.3135 0.0257 0.5120 0.254 Uiso 1 1 calc R . . H13B H 1.2463 0.0654 0.4941 0.254 Uiso 1 1 calc R . . H13C H 1.2596 -0.0042 0.5436 0.254 Uiso 1 1 calc R . . C14X C 1.275(2) 0.0362(19) 0.6305(19) 0.32(2) Uiso 1 1 d D . . H14B H 1.3218 0.0228 0.6138 0.479 Uiso 1 1 calc R . . H14C H 1.2650 -0.0010 0.6608 0.479 Uiso 1 1 calc R . . H14D H 1.2585 0.0699 0.6504 0.479 Uiso 1 1 calc R . . C15X C 1.2641(15) 0.1170(13) 0.5546(14) 0.193(12) Uiso 1 1 d D . . H15B H 1.2870 0.1091 0.5831 0.231 Uiso 1 1 calc R . . H15C H 1.2937 0.1197 0.5126 0.231 Uiso 1 1 calc R . . C16X C 1.2102(14) 0.1723(19) 0.5552(16) 0.246(17) Uiso 1 1 d D . . H16B H 1.2161 0.2006 0.5125 0.295 Uiso 1 1 calc R . . H16C H 1.2124 0.1929 0.5802 0.295 Uiso 1 1 calc R . . C17X C 1.0954(12) 0.2219(12) 0.5389(11) 0.148(9) Uiso 1 1 d . . . H17B H 1.0945 0.2658 0.5239 0.222 Uiso 1 1 calc R . . H17C H 1.0527 0.2223 0.5647 0.222 Uiso 1 1 calc R . . H17D H 1.1075 0.2065 0.5037 0.222 Uiso 1 1 calc R . . C18X C 1.1333(15) 0.2054(15) 0.6272(15) 0.209(14) Uiso 1 1 d D . . H18A H 1.1321 0.2495 0.6089 0.314 Uiso 1 1 calc R . . H18B H 1.1690 0.1777 0.6466 0.314 Uiso 1 1 calc R . . H18C H 1.0926 0.2056 0.6584 0.314 Uiso 1 1 calc R . . C19X C 0.5716(12) 0.1303(13) 1.2282(12) 0.159(10) Uiso 1 1 d . . . H19B H 0.5565 0.1287 1.2719 0.238 Uiso 1 1 calc R . . H19C H 0.5826 0.0881 1.2245 0.238 Uiso 1 1 calc R . . H19D H 0.5376 0.1634 1.2077 0.238 Uiso 1 1 calc R . . C20X C 0.6848(11) 0.1010(11) 1.2309(11) 0.141(8) Uiso 1 1 d . . . H20B H 0.6681 0.0993 1.2747 0.212 Uiso 1 1 calc R . . H20C H 0.7195 0.1171 1.2119 0.212 Uiso 1 1 calc R . . H20D H 0.7016 0.0576 1.2268 0.212 Uiso 1 1 calc R . . C21X C 0.6112(12) 0.2125(12) 1.2057(12) 0.146(9) Uiso 1 1 d . . . H21B H 0.5775 0.2178 1.2447 0.175 Uiso 1 1 calc R . . H21C H 0.6491 0.2149 1.2074 0.175 Uiso 1 1 calc R . . C22X C 0.5880(12) 0.2623(13) 1.1558(12) 0.158(9) Uiso 1 1 d . . . H22B H 0.5818 0.3040 1.1580 0.190 Uiso 1 1 calc R . . H22C H 0.5456 0.2650 1.1593 0.190 Uiso 1 1 calc R . . C23X C 0.7018(14) 0.2678(14) 1.0634(13) 0.186(12) Uiso 1 1 d . . . H23A H 0.6894 0.3141 1.0553 0.278 Uiso 1 1 calc R . . H23B H 0.7279 0.2555 1.0251 0.278 Uiso 1 1 calc R . . H23C H 0.7269 0.2432 1.0939 0.278 Uiso 1 1 calc R . . C24X C 0.5891(12) 0.2895(12) 1.0502(12) 0.159(9) Uiso 1 1 d . . . H24B H 0.5758 0.3359 1.0426 0.238 Uiso 1 1 calc R . . H24C H 0.5512 0.2782 1.0710 0.238 Uiso 1 1 calc R . . H24D H 0.6104 0.2788 1.0109 0.238 Uiso 1 1 calc R . . C25X C 0.4854(13) -0.3058(13) 1.0670(12) 0.166(10) Uiso 1 1 d . . . H25B H 0.4568 -0.3172 1.0601 0.249 Uiso 1 1 calc R . . H25C H 0.5052 -0.2806 1.0279 0.249 Uiso 1 1 calc R . . H25D H 0.4606 -0.2801 1.0965 0.249 Uiso 1 1 calc R . . C26X C 0.5798(14) -0.4113(15) 1.0510(14) 0.193(12) Uiso 1 1 d . . . H26B H 0.5534 -0.4264 1.0452 0.290 Uiso 1 1 calc R . . H26C H 0.6132 -0.4485 1.0701 0.290 Uiso 1 1 calc R . . H26D H 0.6000 -0.3877 1.0109 0.290 Uiso 1 1 calc R . . C27X C 0.4973(15) -0.3789(15) 1.1971(14) 0.189(12) Uiso 1 1 d . . . H27B H 0.4837 -0.4049 1.2395 0.227 Uiso 1 1 calc R . . H27C H 0.4610 -0.3368 1.1891 0.227 Uiso 1 1 calc R . . C28X C 0.5135(13) -0.4104(13) 1.1562(13) 0.161(10) Uiso 1 1 d . . . H28A H 0.4757 -0.4153 1.1575 0.193 Uiso 1 1 calc R . . H28B H 0.5480 -0.4537 1.1652 0.193 Uiso 1 1 calc R . . C29X C 0.6031(13) -0.4270(14) 1.2217(13) 0.178(11) Uiso 1 1 d . . . H29B H 0.5825 -0.4425 1.2654 0.267 Uiso 1 1 calc R . . H29C H 0.6371 -0.4153 1.2180 0.267 Uiso 1 1 calc R . . H29D H 0.6218 -0.4613 1.2019 0.267 Uiso 1 1 calc R . . C30X C 0.5169(12) -0.3036(12) 1.2288(12) 0.161(10) Uiso 1 1 d . . . H30B H 0.4976 -0.3199 1.2727 0.241 Uiso 1 1 calc R . . H30C H 0.4835 -0.2663 1.2097 0.241 Uiso 1 1 calc R . . H30D H 0.5503 -0.2905 1.2242 0.241 Uiso 1 1 calc R . . C31X C 0.5864(12) 0.0924(12) 0.5367(12) 0.164(10) Uiso 1 1 d D . . H31B H 0.5618 0.0897 0.5165 0.245 Uiso 1 1 calc R . . H31C H 0.6038 0.0502 0.5654 0.245 Uiso 1 1 calc R . . H31D H 0.6219 0.1047 0.5056 0.245 Uiso 1 1 calc R . . C32X C 0.5240(16) 0.1981(16) 0.5345(15) 0.188(12) Uiso 1 1 d . . . H32C H 0.4927 0.1988 0.5191 0.226 Uiso 1 1 calc R . . H32D H 0.5621 0.1995 0.4991 0.226 Uiso 1 1 calc R . . C33X C 0.5972(13) 0.2754(12) 0.5267(11) 0.184(11) Uiso 1 1 d D . . H33A H 0.5629 0.3187 0.5226 0.276 Uiso 1 1 calc R . . H33B H 0.6135 0.2640 0.4882 0.276 Uiso 1 1 calc R . . H33C H 0.6323 0.2749 0.5357 0.276 Uiso 1 1 calc R . . C34X C 0.4941(15) 0.2615(16) 0.5501(15) 0.204(13) Uiso 1 1 d . . . H34B H 0.4530 0.2679 0.5827 0.245 Uiso 1 1 calc R . . H34C H 0.4911 0.3002 0.5140 0.245 Uiso 1 1 calc R . . C35X C 0.4796(13) 0.1328(14) 0.6181(13) 0.190(12) Uiso 1 1 d D . . H35B H 0.4582 0.1273 0.5966 0.285 Uiso 1 1 calc R . . H35C H 0.4504 0.1704 0.6341 0.285 Uiso 1 1 calc R . . H35D H 0.4908 0.0940 0.6523 0.285 Uiso 1 1 calc R . . C36X C 0.5191(14) 0.2783(15) 0.6164(16) 0.236(15) Uiso 1 1 d D . . H36B H 0.5097 0.3217 0.5875 0.353 Uiso 1 1 calc R . . H36C H 0.5367 0.2750 0.6468 0.353 Uiso 1 1 calc R . . H36D H 0.4794 0.2701 0.6376 0.353 Uiso 1 1 calc R . . N1X N 1.1720(8) -0.4550(8) 0.5701(8) 0.112(5) Uani 1 1 d . . . N2X N 1.0528(9) -0.4359(8) 0.5741(7) 0.102(5) Uani 1 1 d . . . N3X N 1.2492(8) -0.4620(8) 1.0912(7) 0.104(5) Uani 1 1 d . . . N4X N 1.1473(8) -0.4482(8) 1.1971(7) 0.113(5) Uani 1 1 d . . . N5X N 1.2415(13) 0.0647(9) 0.5745(10) 0.164(9) Uani 1 1 d D . . N6X N 1.1431(9) 0.1785(9) 0.5756(9) 0.132(7) Uani 1 1 d D . . N7X N 0.6301(10) 0.1468(7) 1.1985(7) 0.123(7) Uani 1 1 d . . . N8X N 0.6355(12) 0.2517(8) 1.0905(9) 0.166(10) Uani 1 1 d . . . N9X N 0.5374(8) -0.3667(10) 1.0923(10) 0.133(6) Uani 1 1 d . . . N10X N 0.5534(10) -0.3684(11) 1.1907(8) 0.153(8) Uani 1 1 d . . . N11X N 0.5419(9) 0.1435(9) 0.5724(8) 0.133(7) Uani 1 1 d D . . N12X N 0.5704(18) 0.2261(16) 0.5796(7) 0.37(3) Uani 1 1 d D . . C1T C 0.9368(12) -0.0132(11) 0.9778(10) 0.127(4) Uiso 0.40 1 d PGD A 1 C2T C 0.9501(11) 0.0107(9) 0.9141(10) 0.127(4) Uiso 0.40 1 d PGD A 1 C3T C 0.9603(9) -0.0258(8) 0.8788(9) 0.127(4) Uiso 0.40 1 d PGD A 1 C4T C 0.9567(7) -0.0866(8) 0.9074(8) 0.127(4) Uiso 0.40 1 d PGD A 1 C5T C 0.9436(8) -0.1105(9) 0.9715(8) 0.127(4) Uiso 0.40 1 d PGD A 1 C6T C 0.9339(11) -0.0740(10) 1.0064(9) 0.127(4) Uiso 0.40 1 d PGD A 1 C7T C 0.9789(11) -0.0486(11) 0.5890(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C8T C 0.9749(11) -0.1087(11) 0.6193(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C9T C 0.9736(8) -0.1366(9) 0.6813(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C10T C 0.9769(7) -0.1044(8) 0.7133(6) 0.127(4) Uiso 0.40 1 d PGD A 1 C11T C 0.9815(8) -0.0442(8) 0.6825(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C12T C 0.9820(10) -0.0162(10) 0.6206(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C13T C 0.9753(11) -0.4088(7) 0.9566(10) 0.127(4) Uiso 0.40 1 d PGD A 1 C14T C 0.9806(10) -0.3767(7) 0.9868(9) 0.127(4) Uiso 0.40 1 d PGD A 1 C15T C 0.9785(8) -0.3143(7) 0.9577(8) 0.127(4) Uiso 0.40 1 d PGD A 1 C16T C 0.9720(7) -0.2836(7) 0.8974(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C17T C 0.9671(8) -0.3164(7) 0.8672(9) 0.127(4) Uiso 0.40 1 d PGD A 1 C18T C 0.9683(10) -0.3785(8) 0.8970(10) 0.127(4) Uiso 0.40 1 d PGD A 1 C19T C 0.9647(6) -0.1251(7) 0.8706(7) 0.127(4) Uiso 0.40 1 d PGD A 1 N19T N 0.9696(6) -0.0972(7) 0.8100(7) 0.127(4) Uiso 0.40 1 d PGD A 1 C20T C 0.9737(6) -0.1334(7) 0.7800(6) 0.127(4) Uiso 0.40 1 d PGD A 1 N20T N 0.9744(6) -0.1935(7) 0.8057(6) 0.127(4) Uiso 0.40 1 d PGD A 1 C21T C 0.9705(5) -0.2171(7) 0.8663(6) 0.127(4) Uiso 0.40 1 d PGD A 1 N21T N 0.9653(5) -0.1848(7) 0.9009(6) 0.127(4) Uiso 0.40 1 d PGD A 1 Mn1G Mn 0.7679(4) -0.0755(4) 0.8939(4) 0.124(3) Uiso 0.40 1 d P B 1 C11H C 1.0202(4) -0.1167(9) 0.8852(9) 0.29(3) Uiso 0.35 1 d PG C 2 C12H C 1.0082(6) -0.1742(7) 0.9135(9) 0.29(3) Uiso 0.35 1 d PG C 2 C13H C 0.9895(8) -0.1816(6) 0.8704(9) 0.29(3) Uiso 0.35 1 d PG C 2 C14H C 0.9890(8) -0.1272(9) 0.8180(7) 0.29(3) Uiso 0.35 1 d PG C 2 C15H C 1.0058(6) -0.0839(10) 0.8265(7) 0.29(3) Uiso 0.35 1 d PG C 2 Mn1H Mn 0.9235(4) -0.0958(4) 0.8962(4) 0.088(2) Uiso 0.35 1 d PG C 2 C16H C 0.9056(7) -0.0470(6) 0.9376(6) 0.162(16) Uiso 0.35 1 d PG C 2 O16H O 0.8921(12) -0.0114(10) 0.9668(10) 0.116(7) Uiso 0.35 1 d PG C 2 C17H C 0.8703(6) -0.1329(7) 0.9486(6) 0.162(16) Uiso 0.35 1 d PG C 2 O17H O 0.8353(10) -0.1592(10) 0.9864(9) 0.116(7) Uiso 0.35 1 d PG C 2 C18H C 0.8660(6) -0.0352(6) 0.8537(6) 0.162(16) Uiso 0.35 1 d PG C 2 O18H O 0.8321(10) 0.0015(9) 0.8222(9) 0.116(7) Uiso 0.35 1 d PG C 2 C1U C 0.5885(8) -0.0310(11) 0.9451(11) 0.118(4) Uiso 0.35 1 d PGD D 2 C2U C 0.6206(8) 0.0021(10) 0.8908(11) 0.118(4) Uiso 0.35 1 d PGD D 2 C3U C 0.6849(8) -0.0295(8) 0.8634(9) 0.118(4) Uiso 0.35 1 d PGD D 2 C4U C 0.7175(7) -0.0948(8) 0.8901(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C5U C 0.6850(7) -0.1277(9) 0.9449(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C6U C 0.6208(8) -0.0958(11) 0.9722(9) 0.118(4) Uiso 0.35 1 d PGD D 2 C7U C 0.9628(11) -0.0461(12) 0.5955(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C8U C 0.9934(10) -0.1111(12) 0.6236(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C9U C 0.9644(8) -0.1398(10) 0.6831(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C10U C 0.9046(8) -0.1032(9) 0.7151(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C11U C 0.8745(10) -0.0378(9) 0.6868(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C12U C 0.9033(11) -0.0095(11) 0.6269(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C13U C 0.9751(11) -0.4168(8) 0.9547(11) 0.118(4) Uiso 0.35 1 d PGD D 2 C14U C 0.9167(11) -0.3789(8) 0.9861(10) 0.118(4) Uiso 0.35 1 d PGD D 2 C15U C 0.8841(9) -0.3159(8) 0.9556(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C16U C 0.9102(8) -0.2897(7) 0.8933(8) 0.118(4) Uiso 0.35 1 d PGD D 2 C17U C 0.9692(8) -0.3281(7) 0.8621(10) 0.118(4) Uiso 0.35 1 d PGD D 2 C18U C 1.0011(9) -0.3914(8) 0.8927(11) 0.118(4) Uiso 0.35 1 d PGD D 2 C19U C 0.7854(7) -0.1301(7) 0.8601(7) 0.118(4) Uiso 0.35 1 d PGD D 2 N19U N 0.8125(7) -0.0988(7) 0.8040(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C20U C 0.8729(7) -0.1343(7) 0.7781(7) 0.118(4) Uiso 0.35 1 d PGD D 2 N20U N 0.9066(7) -0.1959(7) 0.8045(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C21U C 0.8754(7) -0.2221(7) 0.8611(7) 0.118(4) Uiso 0.35 1 d PGD D 2 N21U N 0.8147(7) -0.1914(7) 0.8908(7) 0.118(4) Uiso 0.35 1 d PGD D 2 C1V C 0.5905(15) -0.061(2) 0.964(2) 0.166(9) Uiso 0.25 1 d PG E 3 C2V C 0.6240(15) -0.0636(19) 0.9990(18) 0.166(9) Uiso 0.25 1 d PG E 3 C3V C 0.6834(14) -0.0580(15) 0.9708(15) 0.166(9) Uiso 0.25 1 d PG E 3 C4V C 0.7093(13) -0.0488(13) 0.9074(15) 0.166(9) Uiso 0.25 1 d PG E 3 C5V C 0.6755(13) -0.0461(16) 0.8728(17) 0.166(9) Uiso 0.25 1 d PG E 3 C6V C 0.6165(15) -0.0521(19) 0.901(2) 0.166(9) Uiso 0.25 1 d PG E 3 C7V C 0.940(2) 0.003(2) 0.975(2) 0.166(9) Uiso 0.25 1 d PG E 3 C8V C 0.9642(18) 0.012(2) 0.912(2) 0.166(9) Uiso 0.25 1 d PG E 3 C9V C 0.9362(15) 0.0029(17) 0.8803(18) 0.166(9) Uiso 0.25 1 d PG E 3 C10V C 0.8839(14) -0.0161(14) 0.9121(15) 0.166(9) Uiso 0.25 1 d PG E 3 C11V C 0.8603(17) -0.0258(16) 0.9757(15) 0.166(9) Uiso 0.25 1 d PG E 3 C12V C 0.888(2) -0.016(2) 1.0070(18) 0.166(9) Uiso 0.25 1 d PG E 3 C13V C 0.934(2) -0.015(2) 0.5980(13) 0.166(9) Uiso 0.25 1 d PG E 3 C14V C 0.883(2) -0.036(2) 0.6309(14) 0.166(9) Uiso 0.25 1 d PG E 3 C15V C 0.8557(17) -0.0387(16) 0.6928(14) 0.166(9) Uiso 0.25 1 d PG E 3 C16V C 0.8794(14) -0.0219(14) 0.7227(13) 0.166(9) Uiso 0.25 1 d PG E 3 C17V C 0.9306(15) -0.0015(16) 0.6893(13) 0.166(9) Uiso 0.25 1 d PG E 3 C18V C 0.9571(18) 0.002(2) 0.6271(14) 0.166(9) Uiso 0.25 1 d PG E 3 C19V C 0.7714(12) -0.0400(10) 0.8760(13) 0.166(9) Uiso 0.25 1 d PG E 3 N19V N 0.7985(12) -0.0352(11) 0.9096(13) 0.166(9) Uiso 0.25 1 d PG E 3 C20V C 0.8529(12) -0.0242(11) 0.8780(13) 0.166(9) Uiso 0.25 1 d PG E 3 N20V N 0.8809(12) -0.0192(11) 0.8179(13) 0.166(9) Uiso 0.25 1 d PG E 3 C21V C 0.8505(12) -0.0260(11) 0.7890(13) 0.166(9) Uiso 0.25 1 d PG E 3 N21V N 0.7954(12) -0.0360(11) 0.8159(13) 0.166(9) Uiso 0.25 1 d PG E 3 Mn1I Mn 0.9001(5) -0.2346(5) 0.8934(5) 0.089(3) Uiso 0.25 1 d P F 3 O1 O 0.7154(11) -0.4895(11) 1.0992(10) 0.093(7) Uiso 0.50 1 d P . . O4 O 0.7723(17) -0.2810(17) 0.6892(16) 0.167(12) Uiso 0.50 1 d P G 4 O5 O 1.1782(9) -0.2827(9) 1.0984(9) 0.070(6) Uiso 0.50 1 d P H 5 O6 O 0.6837(11) 0.1397(11) 1.3726(11) 0.102(7) Uiso 0.50 1 d P I 6 O7 O 0.7203(12) 0.1346(12) 1.4762(11) 0.106(8) Uiso 0.50 1 d P J 7 O8 O 1.0044(10) -0.3794(10) 0.3785(10) 0.085(6) Uiso 0.50 1 d P K 8 O9 O 1.1730(12) 0.0752(12) 0.7469(12) 0.113(8) Uiso 0.50 1 d P L 9 O11 O 0.6918(13) 0.4244(13) 1.0975(13) 0.128(9) Uiso 0.50 1 d P M 11 O12 O 1.0665(15) -0.1340(16) 0.4826(15) 0.158(12) Uiso 0.50 1 d P N 12 O13 O 1.5947(14) -0.5795(14) 0.8932(14) 0.140(10) Uiso 0.50 1 d P O 13 O14 O 1.2940(14) -0.3621(14) 0.5799(14) 0.139(10) Uiso 0.50 1 d P P 14 O15 O 1.4654(15) -0.8356(16) 0.7493(15) 0.155(11) Uiso 0.50 1 d P Q 15 O16 O 1.1068(13) -0.6208(13) 0.5329(13) 0.126(9) Uiso 0.50 1 d P R 16 O17 O 1.2855(16) -0.4556(16) 0.6760(16) 0.167(12) Uiso 0.50 1 d P S 17 O18 O 1.0423(15) -0.2808(15) 0.3455(14) 0.147(11) Uiso 0.50 1 d P T 18 O19 O 1.4221(10) -0.1358(10) 0.6232(10) 0.091(7) Uiso 0.50 1 d P U 19 O20 O 1.6903(12) -0.6871(12) 0.8969(12) 0.110(8) Uiso 0.50 1 d P V 20 O21 O 1.1064(17) -0.4810(17) 0.3974(16) 0.172(13) Uiso 0.50 1 d P W 21 O22 O 0.5779(14) 0.4306(14) 1.0978(14) 0.140(10) Uiso 0.50 1 d P X 22 O23 O 1.7507(17) -0.7205(17) 0.5230(17) 0.178(13) Uiso 0.50 1 d P Y 23 O24 O 0.6936(15) 0.3085(15) 1.1915(15) 0.148(11) Uiso 0.50 1 d P Z 24 O25 O 0.5740(15) 0.5925(15) 0.8898(15) 0.150(11) Uiso 0.50 1 d P A 25 O26 O 1.0812(14) -0.2692(14) 0.4827(14) 0.134(10) Uiso 0.50 1 d P B 26 O27 O 1.0948(19) -0.2941(19) 0.4382(19) 0.190(15) Uiso 0.50 1 d P C 27 O28 O 1.127(3) -0.610(3) 0.717(3) 0.16(2) Uiso 0.25 1 d P D 28 O29 O 1.0878(18) -0.1665(18) 1.0564(17) 0.185(14) Uiso 0.50 1 d P E 29 C30 O 1.0436(15) -0.6607(16) 0.7194(15) 0.155(11) Uiso 0.50 1 d P F 30 O31 O 0.6875(18) 0.2807(18) 1.3847(17) 0.181(14) Uiso 0.50 1 d P G 31 O32 O 1.1847(16) -0.6564(16) 0.5946(16) 0.160(12) Uiso 0.50 1 d P H 32 O33 O 0.718(2) 0.301(2) 1.248(2) 0.105(16) Uiso 0.25 1 d P I 33 O34 O 1.209(2) -0.424(2) 0.365(2) 0.24(2) Uiso 0.50 1 d P J 33 O35 O 1.310(2) -0.658(2) 1.200(2) 0.216(17) Uiso 0.50 1 d P K 35 O36 O 0.7074(17) 0.2276(17) 1.2574(16) 0.174(13) Uiso 0.50 1 d P L 36 O37 O 0.8420(18) -0.4838(18) 1.0642(18) 0.187(14) Uiso 0.50 1 d P M 37 O38 O 1.032(3) -0.777(3) 0.769(3) 0.15(2) Uiso 0.25 1 d P N 38 O39 O 1.0850(18) 0.0403(18) 0.8552(18) 0.189(14) Uiso 0.50 1 d P O 39 O40 O 1.3821(17) -0.5698(17) 0.6359(16) 0.170(13) Uiso 0.50 1 d P P 40 O41 O 1.234(2) -0.762(2) 0.744(2) 0.113(17) Uiso 0.25 1 d P Q 41 O42 O 1.479(3) -0.927(3) 0.868(2) 0.120(18) Uiso 0.25 1 d P R 42 O43 O 0.6280(18) -0.0808(18) 0.6053(17) 0.186(14) Uiso 0.50 1 d P S 43 O44 O 1.320(3) -0.786(3) 0.583(3) 0.123(18) Uiso 0.25 1 d P T 44 O45 O 1.407(4) 0.015(4) 0.661(4) 0.19(3) Uiso 0.25 1 d P U 45 O46 O 1.0771(15) -0.5264(15) 0.7442(14) 0.146(11) Uiso 0.50 1 d P V 46 O47 O 1.497(3) -0.553(3) 0.619(3) 0.131(19) Uiso 0.25 1 d P W 47 O48 O 1.525(2) -0.547(2) 0.438(2) 0.217(17) Uiso 0.50 1 d P X 48 O49 O 0.684(2) -0.564(2) 1.234(2) 0.087(13) Uiso 0.25 1 d P Y 49 O50 O 0.8368(18) -0.3369(18) 0.6549(17) 0.183(14) Uiso 0.50 1 d P Z 50 O51 O 1.297(3) -0.669(3) 0.582(3) 0.14(2) Uiso 0.25 1 d P A 51 O52 O 1.463(4) -1.004(4) 0.752(4) 0.18(3) Uiso 0.25 1 d P B 52 O53 O 0.524(4) -0.033(4) 0.681(4) 0.19(3) Uiso 0.25 1 d P C 53 O54 O 0.551(4) -0.033(4) 1.242(4) 0.17(3) Uiso 0.25 1 d P D 54 O55 O 0.7708(19) -0.1570(19) 0.5928(18) 0.197(15) Uiso 0.50 1 d P E 55 O56 O 1.473(2) -1.041(2) 0.918(2) 0.116(17) Uiso 0.25 1 d P F 56 O57 O 1.384(2) -0.786(2) 0.723(2) 0.112(16) Uiso 0.25 1 d P G 57 O58 O 1.334(3) -0.663(3) 0.580(3) 0.13(2) Uiso 0.25 1 d P H 58 O59 O 1.324(3) -0.658(4) 0.708(3) 0.18(3) Uiso 0.25 1 d P I 59 O60 O 1.638(3) -0.683(3) 0.629(3) 0.13(2) Uiso 0.25 1 d P J 60 O61 O 1.1399(15) -0.0877(15) 0.5105(15) 0.152(11) Uiso 0.50 1 d P K 61 O62 O 0.8817(17) -0.1246(16) 0.5351(15) 0.136(11) Uiso 0.50 1 d P L 62 O64 O 0.5656(19) 0.375(2) 1.3737(19) 0.204(16) Uiso 0.50 1 d P M 64 O65 O 0.4983(16) -0.1210(16) 1.0582(15) 0.147(11) Uiso 0.50 1 d P N 65 N2N N 0.8978(10) -0.0888(10) 0.5181(10) 0.057(6) Uiso 0.50 1 d PD O 1 O21N O 0.9308(14) -0.1417(11) 0.5312(14) 0.145(12) Uiso 0.50 1 d PD O 1 O22N O 0.8417(11) -0.0658(14) 0.5319(14) 0.140(10) Uiso 0.50 1 d PD O 1 O23N O 0.9250(9) -0.0519(9) 0.4916(9) 0.074(6) Uiso 0.50 1 d PD O 1 N1N N 1.523(3) -1.1592(17) 0.848(2) 0.29(3) Uiso 0.50 1 d PD P 1 O11N O 1.519(2) -1.1106(17) 0.8296(18) 0.220(18) Uiso 0.50 1 d PD P 1 O12N O 1.5657(19) -1.2010(19) 0.8275(19) 0.25(2) Uiso 0.50 1 d PD P 1 O13N O 1.4910(13) -1.1828(13) 0.8964(12) 0.133(10) Uiso 0.50 1 d PD P 1 O14N O 1.6012(16) -1.3129(16) 0.8878(16) 0.162(12) Uiso 0.50 1 d P Q 2 N3N N 0.8388(11) 0.1246(9) 1.0924(10) 0.057(6) Uiso 0.50 1 d PD R 1 O31N O 0.8098(13) 0.1248(12) 1.1348(11) 0.133(10) Uiso 0.50 1 d PD R 1 O32N O 0.8794(18) 0.0785(15) 1.0762(17) 0.25(2) Uiso 0.50 1 d PD R 1 O33N O 0.834(2) 0.1708(15) 1.0481(14) 0.25(2) Uiso 0.50 1 d PD R 1 N4N N 1.1165(11) -0.5379(10) 1.0986(11) 0.058(6) Uiso 0.50 1 d PD S 1 O41N O 1.0988(15) -0.5469(16) 1.1461(12) 0.168(13) Uiso 0.50 1 d PD S 1 O42N O 1.1654(13) -0.5636(18) 1.0701(16) 0.209(17) Uiso 0.50 1 d PD S 1 O43N O 1.0770(11) -0.5077(11) 1.0688(10) 0.104(8) Uiso 0.50 1 d PD S 1 N5N N 0.4656(16) -0.1498(16) 1.0781(16) 0.111(11) Uiso 0.50 1 d PD T 1 O51N O 0.4535(13) -0.1812(14) 1.1207(14) 0.121(9) Uiso 0.50 1 d PD T 1 O52N O 0.448(2) -0.1378(19) 1.0353(16) 0.204(16) Uiso 0.50 1 d PD T 1 O53N O 1.238(2) -0.542(2) 0.750(2) 0.25(2) Uiso 0.50 1 d P U 1 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 Pd1A 0.1029(11) 0.0755(9) 0.0627(9) -0.0245(7) -0.0148(8) -0.0328(8) Pd2A 0.1066(12) 0.0763(9) 0.0676(10) -0.0018(7) -0.0395(8) -0.0300(9) Pd3A 0.1182(13) 0.0694(9) 0.0862(11) -0.0016(8) -0.0328(10) -0.0466(9) Pd4A 0.1363(14) 0.0867(11) 0.0686(10) -0.0369(8) -0.0325(9) -0.0185(10) Pd5A 0.0993(13) 0.1601(16) 0.0882(12) -0.0401(11) -0.0060(9) -0.0663(12) Pd6A 0.0745(11) 0.1491(16) 0.0740(11) -0.0434(11) -0.0214(9) -0.0130(10) N1A 0.126(13) 0.070(10) 0.086(12) -0.027(9) -0.027(10) -0.045(10) C1A 0.19(2) 0.063(11) 0.051(12) -0.022(10) -0.037(13) -0.039(13) C2A 0.133(16) 0.058(11) 0.053(11) 0.004(9) -0.033(10) -0.043(11) C3A 0.116(15) 0.076(12) 0.052(11) -0.025(10) -0.014(10) -0.040(11) C4A 0.129(17) 0.061(11) 0.067(13) -0.010(10) -0.005(12) -0.034(11) C5A 0.127(16) 0.068(12) 0.064(12) -0.038(11) -0.016(11) -0.028(12) N2A 0.121(12) 0.072(10) 0.063(9) 0.001(8) -0.040(9) -0.045(9) C6A 0.118(15) 0.079(13) 0.074(13) -0.011(11) -0.039(11) -0.050(12) C7A 0.124(15) 0.056(10) 0.060(12) -0.001(9) -0.041(11) -0.030(10) C8A 0.098(14) 0.067(11) 0.085(13) -0.003(10) -0.051(11) -0.042(10) C9A 0.115(16) 0.070(12) 0.101(16) -0.026(12) -0.022(12) -0.045(11) C10A 0.133(16) 0.060(11) 0.063(12) 0.006(10) -0.055(12) -0.034(11) N3A 0.132(13) 0.064(9) 0.074(11) 0.003(8) -0.049(9) -0.051(9) C11A 0.110(15) 0.063(12) 0.078(13) 0.005(10) -0.040(11) -0.040(11) C12A 0.149(18) 0.088(14) 0.043(11) -0.009(10) -0.025(11) -0.053(13) C13A 0.119(15) 0.069(11) 0.069(12) -0.003(10) -0.037(11) -0.056(11) C14A 0.21(2) 0.098(15) 0.076(14) -0.015(12) -0.036(14) -0.091(16) C15A 0.19(2) 0.079(14) 0.106(18) 0.016(12) -0.093(16) -0.063(15) N4A 0.063(10) 0.097(12) 0.082(12) -0.032(10) -0.010(9) -0.008(10) C16A 0.069(15) 0.124(19) 0.090(16) -0.019(15) -0.014(13) -0.006(14) C17A 0.13(2) 0.13(2) 0.078(17) 0.002(15) -0.004(15) -0.045(18) C18A 0.093(17) 0.15(2) 0.061(15) -0.013(15) -0.013(13) -0.017(16) C19A 0.094(18) 0.17(3) 0.081(17) -0.003(18) -0.026(15) -0.005(17) C20A 0.084(15) 0.127(17) 0.061(14) -0.027(13) 0.006(11) -0.023(14) N5A 0.053(11) 0.144(15) 0.080(13) -0.021(11) -0.023(9) -0.016(10) C21A 0.097(18) 0.21(3) 0.049(15) -0.027(17) -0.011(14) 0.010(18) C22A 0.10(2) 0.29(4) 0.055(15) -0.03(2) 0.011(15) -0.09(2) C23A 0.11(2) 0.23(3) 0.057(16) -0.07(2) 0.035(15) -0.09(2) C24A 0.056(16) 0.25(4) 0.15(3) -0.07(3) -0.047(19) 0.00(2) C25A 0.056(15) 0.26(3) 0.071(15) -0.078(19) 0.013(13) -0.048(18) N6A 0.102(15) 0.132(16) 0.069(12) -0.010(12) -0.017(11) -0.043(13) C26A 0.108(18) 0.120(17) 0.085(17) -0.035(15) -0.010(13) -0.041(16) C27A 0.16(2) 0.13(2) 0.10(2) 0.032(16) -0.05(2) -0.048(19) C28A 0.060(15) 0.25(3) 0.082(17) -0.07(2) 0.017(14) -0.067(19) C29A 0.11(2) 0.17(2) 0.13(2) -0.025(19) -0.004(17) -0.08(2) C30A 0.092(17) 0.14(2) 0.11(2) -0.051(18) -0.020(17) -0.023(17) N7A 0.115(14) 0.084(13) 0.095(12) -0.017(9) -0.040(10) -0.048(12) C31A 0.12(2) 0.074(14) 0.093(15) 0.000(11) -0.045(14) -0.025(16) C32A 0.096(16) 0.090(16) 0.103(16) -0.036(12) -0.042(13) -0.007(13) C33A 0.077(14) 0.055(12) 0.079(13) -0.016(9) -0.039(10) -0.001(11) C34A 0.121(18) 0.090(15) 0.079(13) -0.019(11) -0.030(12) -0.056(16) C35A 0.098(18) 0.080(15) 0.118(17) -0.048(13) -0.042(13) -0.012(13) N8A 0.051(11) 0.105(14) 0.107(13) -0.040(11) -0.010(10) -0.030(10) C36A 0.062(14) 0.15(2) 0.112(18) -0.063(17) 0.014(12) -0.034(16) C37A 0.13(2) 0.107(17) 0.105(17) -0.054(13) 0.025(15) -0.067(19) C38A 0.065(15) 0.079(15) 0.087(14) -0.037(11) 0.007(11) -0.012(13) C39A 0.080(15) 0.107(18) 0.101(16) -0.023(13) -0.018(12) -0.017(14) C40A 0.15(2) 0.085(16) 0.114(18) -0.033(13) -0.010(17) -0.069(19) N9A 0.092(13) 0.099(12) 0.102(13) -0.057(10) -0.016(10) 0.005(11) C41A 0.113(18) 0.084(14) 0.113(16) -0.059(12) -0.042(13) -0.007(13) C42A 0.102(16) 0.088(15) 0.136(19) -0.045(14) -0.043(14) -0.001(13) C44A 0.087(14) 0.071(12) 0.115(16) -0.050(11) -0.038(12) 0.001(11) N10A 0.115(15) 0.098(12) 0.106(16) -0.028(11) -0.034(13) -0.056(11) C46A 0.117(18) 0.142(18) 0.062(14) -0.042(13) 0.005(13) -0.085(16) C47A 0.23(3) 0.092(15) 0.092(17) 0.014(12) -0.11(2) -0.089(18) C48A 0.111(16) 0.069(11) 0.055(11) -0.017(9) -0.010(11) -0.031(11) C49A 0.36(4) 0.065(13) 0.047(14) 0.013(11) -0.09(2) -0.09(2) C50A 0.11(2) 0.101(17) 0.09(2) -0.031(15) 0.055(16) -0.058(16) N11A 0.095(13) 0.112(12) 0.080(12) -0.051(10) -0.018(11) -0.026(11) C51A 0.095(15) 0.111(15) 0.085(15) -0.050(12) -0.007(12) -0.036(12) C52A 0.127(19) 0.132(17) 0.092(16) -0.053(14) -0.036(14) -0.053(15) C53A 0.091(16) 0.117(16) 0.086(15) -0.036(12) -0.039(13) -0.034(13) C54A 0.106(16) 0.088(13) 0.098(16) -0.033(12) -0.041(13) -0.011(12) C55A 0.16(2) 0.119(17) 0.099(18) -0.065(14) -0.060(17) -0.028(17) N12A 0.050(10) 0.169(16) 0.080(13) -0.063(11) -0.015(9) -0.004(10) C56A 0.15(3) 0.16(2) 0.14(2) -0.060(18) -0.11(2) -0.005(19) C57A 0.15(2) 0.135(19) 0.058(14) -0.039(13) 0.012(14) -0.060(16) C58A 0.109(18) 0.17(2) 0.072(14) -0.052(14) -0.042(14) -0.042(15) C59A 0.075(17) 0.18(2) 0.098(18) -0.063(17) -0.003(15) -0.008(16) C60A 0.084(15) 0.19(2) 0.074(15) -0.083(15) -0.021(13) -0.009(14) C61A 0.106(15) 0.047(10) 0.091(15) -0.014(10) -0.035(12) -0.026(10) N61A 0.147(14) 0.054(8) 0.046(9) -0.001(7) -0.033(9) -0.024(9) C62A 0.148(18) 0.066(12) 0.065(12) 0.006(10) -0.045(12) -0.063(12) N62A 0.139(14) 0.084(11) 0.080(12) -0.011(9) -0.052(10) -0.054(10) C63A 0.107(15) 0.077(13) 0.059(12) -0.023(11) -0.030(11) -0.017(11) N63A 0.099(11) 0.057(9) 0.061(9) -0.001(7) -0.023(8) -0.032(8) C64A 0.10(2) 0.094(17) 0.11(2) -0.011(16) -0.045(19) -0.015(15) N64A 0.065(12) 0.17(2) 0.084(13) -0.056(15) 0.021(11) -0.033(13) C65A 0.09(2) 0.12(2) 0.079(18) -0.002(16) -0.015(16) -0.034(17) N65A 0.071(13) 0.18(2) 0.105(16) -0.038(15) -0.026(13) -0.022(14) C66A 0.064(17) 0.17(3) 0.10(2) -0.013(19) -0.035(17) -0.037(18) N66A 0.065(13) 0.161(19) 0.071(13) -0.014(13) 0.010(11) -0.026(13) C67A 0.116(18) 0.097(16) 0.050(11) -0.005(10) -0.027(11) -0.057(16) N67A 0.108(14) 0.072(10) 0.065(9) -0.014(8) -0.029(9) -0.035(11) C68A 0.065(15) 0.076(15) 0.084(14) -0.032(11) 0.001(11) -0.026(13) N68A 0.086(12) 0.095(14) 0.100(12) -0.038(10) -0.018(9) -0.035(11) C69A 0.089(16) 0.068(13) 0.068(12) -0.033(10) -0.021(11) 0.011(12) N69A 0.092(12) 0.063(10) 0.084(11) -0.034(8) -0.028(9) -0.012(9) C70A 0.091(16) 0.092(14) 0.068(14) -0.013(11) 0.002(13) -0.032(12) N70A 0.149(17) 0.102(12) 0.063(11) -0.025(9) -0.043(11) -0.047(12) C71A 0.069(14) 0.118(15) 0.057(13) -0.046(11) -0.003(11) -0.026(12) N71A 0.121(15) 0.175(17) 0.052(10) -0.059(11) -0.002(10) -0.063(13) C72A 0.061(15) 0.117(17) 0.14(2) -0.039(16) -0.017(16) -0.014(13) N72A 0.131(17) 0.143(15) 0.083(12) -0.035(11) -0.065(13) -0.047(13) N1X 0.123(13) 0.120(13) 0.117(13) -0.074(12) 0.003(11) -0.056(11) N2X 0.135(14) 0.112(12) 0.075(11) -0.003(10) -0.044(11) -0.065(12) N3X 0.111(13) 0.118(13) 0.076(11) -0.016(10) -0.038(9) -0.039(11) N4X 0.126(14) 0.097(12) 0.100(13) -0.021(10) -0.034(11) -0.033(11) N5X 0.28(3) 0.106(14) 0.133(17) 0.019(13) -0.067(18) -0.130(17) N6X 0.105(14) 0.128(14) 0.136(16) 0.012(12) -0.039(12) -0.061(12) N7X 0.21(2) 0.072(10) 0.087(12) -0.028(9) -0.079(13) -0.013(12) N8X 0.27(3) 0.087(12) 0.117(15) -0.055(11) -0.114(17) 0.019(14) N9X 0.095(13) 0.169(18) 0.165(18) -0.058(16) -0.025(13) -0.068(13) N10X 0.146(17) 0.22(2) 0.100(14) 0.006(14) -0.037(13) -0.116(17) N11X 0.134(16) 0.144(16) 0.110(14) 0.011(12) -0.100(13) -0.029(13) N12X 0.81(7) 0.59(5) 0.040(11) -0.14(2) 0.17(2) -0.68(6) _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 Pd1A N2X 1.996(15) . ? Pd1A N4A 2.003(14) . ? Pd1A N1X 2.009(15) . ? Pd1A N1A 2.032(14) . ? Pd2A N7A 2.024(17) . ? Pd2A N2A 2.027(13) . ? Pd2A N4X 2.048(16) . ? Pd2A N3X 2.050(16) . ? Pd3A N5X 1.96(3) . ? Pd3A N6X 1.978(17) . ? Pd3A N10A 2.010(18) . ? Pd3A N3A 2.034(13) . ? Pd4A N11A 1.969(15) . ? Pd4A N9A 2.032(16) . ? Pd4A N7X 2.060(15) . ? Pd4A N8X 2.096(17) . ? Pd5A N10X 1.969(17) . ? Pd5A N8A 2.018(16) . ? Pd5A N6A 2.056(16) . ? Pd5A N9X 2.073(16) . ? Pd6A N12X 1.55(3) . ? Pd6A N5A 1.961(16) . ? Pd6A N12A 2.014(17) . ? Pd6A N11X 2.026(16) . ? Pd6A C32X 2.62(3) . ? N1A C5A 1.288(19) . ? N1A C1A 1.38(2) . ? C1A C2A 1.33(2) . ? C2A C3A 1.46(2) . ? C3A C4A 1.41(2) . ? C3A C61A 1.46(2) . ? C4A C5A 1.40(2) . ? N2A C6A 1.286(18) . ? N2A C10A 1.401(19) . ? C6A C7A 1.42(2) . ? C7A C8A 1.35(2) . ? C8A C9A 1.38(2) . ? C8A C62A 1.49(2) . ? C9A C10A 1.36(2) . ? N3A C11A 1.282(19) . ? N3A C15A 1.39(2) . ? C11A C12A 1.43(2) . ? C12A C13A 1.38(2) . ? C13A C14A 1.42(2) . ? C13A C63A 1.49(2) . ? C14A C15A 1.38(2) . ? N4A C16A 1.31(2) . ? N4A C20A 1.40(2) . ? C16A C17A 1.43(3) . ? C17A C18A 1.33(3) . ? C18A C19A 1.41(3) . ? C18A C64A 1.66(3) . ? C19A C20A 1.35(3) . ? N5A C21A 1.33(3) . ? N5A C25A 1.33(2) . ? C21A C22A 1.44(3) . ? C22A C23A 1.45(3) . ? C23A C24A 1.36(3) . ? C23A C65A 1.43(3) . ? C24A C25A 1.46(3) . ? N6A C30A 1.30(3) . ? N6A C26A 1.38(2) . ? C26A C27A 1.44(3) . ? C27A C28A 1.44(3) . ? C28A C29A 1.39(3) . ? C28A C66A 1.50(3) . ? C29A C30A 1.40(3) . ? N7A C35A 1.25(2) . ? N7A C31A 1.30(2) . ? C31A C32A 1.42(3) . ? C32A C33A 1.37(2) . ? C33A C34A 1.40(2) . ? C33A C67A 1.43(2) . ? C34A C35A 1.40(2) . ? N8A C40A 1.25(3) . ? N8A C36A 1.31(3) . ? C36A C37A 1.37(3) . ? C37A C38A 1.47(3) . ? C38A C68A 1.38(2) . ? C38A C39A 1.45(3) . ? C39A C40A 1.43(3) . ? N9A C45A 1.28(2) . ? N9A C41A 1.36(2) . ? C41A C42A 1.41(2) . ? C42A C43A 1.35(2) . ? C43A C44A 1.34(2) . ? C43A C69A 1.54(2) . ? C44A C45A 1.34(2) . ? N10A C46A 1.30(2) . ? N10A C50A 1.30(3) . ? C46A C47A 1.36(3) . ? C47A C48A 1.45(2) . ? C48A C70A 1.51(2) . ? C48A C49A 1.59(3) . ? C49A C50A 1.26(3) . ? N11A C55A 1.33(2) . ? N11A C51A 1.34(2) . ? C51A C52A 1.44(2) . ? C52A C53A 1.44(2) . ? C53A C71A 1.42(2) . ? C53A C54A 1.43(2) . ? C54A C55A 1.46(3) . ? N12A C60A 1.28(2) . ? N12A C56A 1.39(3) . ? C56A C57A 1.32(3) . ? C57A C58A 1.42(2) . ? C58A C59A 1.39(3) . ? C58A C72A 1.52(3) . ? C59A C60A 1.38(3) . ? C61A N63A 1.340(18) . ? C61A N61A 1.35(2) . ? N61A C62A 1.329(19) . ? C62A N62A 1.325(19) . ? N62A C63A 1.271(19) . ? C63A N63A 1.40(2) . ? C64A N66A 1.22(3) . ? C64A N64A 1.32(2) . ? C64A C66A 2.02(3) . ? N64A C65A 1.26(3) . ? C65A N65A 1.33(3) . ? N65A C66A 1.36(3) . ? C66A N66A 1.20(3) . ? C67A N67A 1.37(2) . ? C67A N69A 1.37(2) . ? N67A C68A 1.32(2) . ? C68A N68A 1.30(2) . ? N68A C69A 1.36(2) . ? C69A N69A 1.32(2) . ? C70A N72A 1.37(2) . ? C70A N70A 1.44(2) . ? N70A C71A 1.34(2) . ? C71A N71A 1.27(2) . ? N71A C72A 1.29(3) . ? C72A N72A 1.36(2) . ? C1X N1X 1.66(3) . ? C2X N1X 1.46(2) . ? C3X C4X 1.15(3) . ? C3X N1X 1.62(3) . ? C4X N2X 1.34(3) . ? C5X N2X 1.31(2) . ? C6X N2X 1.51(3) . ? C7X N3X 1.38(2) . ? C8X N3X 1.45(2) . ? C9X C10X 1.37(3) . ? C9X N3X 1.52(2) . ? C10X N4X 1.55(3) . ? C11X N4X 1.50(2) . ? C12X N4X 1.39(2) . ? C13X N5X 1.39(3) . ? C14X N5X 1.64(4) . ? C15X C16X 1.36(4) . ? C15X N5X 1.48(2) . ? C16X N6X 1.47(2) . ? C17X N6X 1.48(3) . ? C18X N6X 1.57(3) . ? C19X N7X 1.50(3) . ? C20X N7X 1.55(2) . ? C21X C22X 1.41(3) . ? C21X N7X 1.53(3) . ? C22X N8X 1.60(3) . ? C23X N8X 1.68(3) . ? C24X N8X 1.52(3) . ? C25X N9X 1.51(3) . ? C26X N9X 1.52(3) . ? C27X C28X 1.36(3) . ? C27X N10X 1.47(3) . ? C28X N9X 1.56(3) . ? C29X N10X 1.51(3) . ? C30X N10X 1.86(3) . ? C31X N11X 1.542(18) . ? C32X N11X 1.26(3) . ? C32X C34X 1.52(4) . ? C33X N12X 1.539(19) . ? C34X N12X 1.96(4) . ? C35X N11X 1.558(19) . ? C36X N12X 1.59(2) . ? C1T C6T 1.3888 . ? C1T C2T 1.3891 . ? C2T C3T 1.3907 . ? C3T C4T 1.3954 . ? C4T C5T 1.3984 . ? C4T C19T 1.4858 . ? C5T C6T 1.3874 . ? C7T C8T 1.3878 . ? C7T C12T 1.3884 . ? C8T C9T 1.3890 . ? C9T C10T 1.3988 . ? C10T C11T 1.3950 . ? C10T C20T 1.4854 . ? C11T C12T 1.3909 . ? C13T C14T 1.3866 . ? C13T C18T 1.3899 . ? C14T C15T 1.3847 . ? C15T C16T 1.3990 . ? C16T C17T 1.3969 . ? C16T C21T 1.4800 . ? C17T C18T 1.3863 . ? C19T N21T 1.3388 . ? C19T N19T 1.3442 . ? N19T C20T 1.3436 . ? C20T N20T 1.3409 . ? N20T C21T 1.3446 . ? C21T N21T 1.3429 . ? C11H C12H 1.4172 . ? C11H C15H 1.4327 . ? C11H Mn1H 2.1037 . ? C12H C13H 1.4403 . ? C12H Mn1H 2.0887 . ? C13H C14H 1.4175 . ? C13H Mn1H 2.1139 . ? C14H C15H 1.4447 . ? C14H Mn1H 2.1063 . ? C15H Mn1H 2.1088 . ? Mn1H C16H 1.6992 . ? Mn1H C17H 1.7391 . ? Mn1H C18H 1.7874 . ? C16H O16H 1.2143 . ? C17H O17H 1.1912 . ? C18H O18H 1.1524 . ? C1U C6U 1.3888 . ? C1U C2U 1.3891 . ? C2U C3U 1.3909 . ? C3U C4U 1.3953 . ? C4U C5U 1.3985 . ? C4U C19U 1.4858 . ? C5U C6U 1.3873 . ? C7U C8U 1.3880 . ? C7U C12U 1.3886 . ? C8U C9U 1.3890 . ? C9U C10U 1.3985 . ? C10U C11U 1.3951 . ? C10U C20U 1.4855 . ? C11U C12U 1.3910 . ? C13U C14U 1.3867 . ? C13U C18U 1.3899 . ? C14U C15U 1.3847 . ? C15U C16U 1.3990 . ? C16U C17U 1.3968 . ? C16U C21U 1.4799 . ? C17U C18U 1.3862 . ? C19U N21U 1.3388 . ? C19U N19U 1.3444 . ? N19U C20U 1.3434 . ? C20U N20U 1.3409 . ? N20U C21U 1.3444 . ? C21U N21U 1.3431 . ? C1V C6V 1.3889 . ? C1V C2V 1.3893 . ? C2V C3V 1.3908 . ? C3V C4V 1.3953 . ? C4V C5V 1.3983 . ? C4V C19V 1.4858 . ? C5V C6V 1.3874 . ? C7V C8V 1.3880 . ? C7V C12V 1.3887 . ? C8V C9V 1.3889 . ? C9V C10V 1.3987 . ? C10V C11V 1.3951 . ? C10V C20V 1.4855 . ? C11V C12V 1.3908 . ? C13V C14V 1.3866 . ? C13V C18V 1.3897 . ? C14V C15V 1.3846 . ? C15V C16V 1.3988 . ? C16V C17V 1.3966 . ? C16V C21V 1.4799 . ? C17V C18V 1.3862 . ? C19V N21V 1.3386 . ? C19V N19V 1.3444 . ? N19V C20V 1.3434 . ? C20V N20V 1.3409 . ? N20V C21V 1.3446 . ? C21V N21V 1.3428 . ? N2N O21N 1.136(14) . ? N2N O22N 1.167(15) . ? N2N O23N 1.203(14) . ? N1N O11N 1.06(2) . ? N1N O12N 1.17(2) . ? N1N O13N 1.22(2) . ? N3N O31N 0.999(18) . ? N3N O32N 1.18(2) . ? N3N O33N 1.199(19) . ? N4N O41N 1.039(18) . ? N4N O42N 1.13(2) . ? N4N O43N 1.216(18) . ? N5N O51N 1.039(19) . ? N5N O52N 1.18(2) . ? 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 N2X Pd1A N4A 94.3(7) . . ? N2X Pd1A N1X 85.4(7) . . ? N4A Pd1A N1X 179.8(7) . . ? N2X Pd1A N1A 178.4(7) . . ? N4A Pd1A N1A 84.2(6) . . ? N1X Pd1A N1A 96.0(6) . . ? N7A Pd2A N2A 84.2(6) . . ? N7A Pd2A N4X 95.0(6) . . ? N2A Pd2A N4X 178.5(7) . . ? N7A Pd2A N3X 179.1(6) . . ? N2A Pd2A N3X 94.9(6) . . ? N4X Pd2A N3X 85.9(6) . . ? N5X Pd3A N6X 85.1(7) . . ? N5X Pd3A N10A 178.9(8) . . ? N6X Pd3A N10A 95.9(7) . . ? N5X Pd3A N3A 93.9(7) . . ? N6X Pd3A N3A 178.3(7) . . ? N10A Pd3A N3A 85.1(6) . . ? N11A Pd4A N9A 82.8(6) . . ? N11A Pd4A N7X 176.0(8) . . ? N9A Pd4A N7X 95.0(6) . . ? N11A Pd4A N8X 96.1(7) . . ? N9A Pd4A N8X 178.8(6) . . ? N7X Pd4A N8X 86.2(6) . . ? N10X Pd5A N8A 97.5(7) . . ? N10X Pd5A N6A 178.7(9) . . ? N8A Pd5A N6A 83.3(7) . . ? N10X Pd5A N9X 80.9(8) . . ? N8A Pd5A N9X 178.1(7) . . ? N6A Pd5A N9X 98.4(8) . . ? N12X Pd6A N5A 170.6(13) . . ? N12X Pd6A N12A 90.6(11) . . ? N5A Pd6A N12A 82.3(7) . . ? N12X Pd6A N11X 90.9(11) . . ? N5A Pd6A N11X 96.2(7) . . ? N12A Pd6A N11X 178.4(8) . . ? N12X Pd6A C32X 63.4(11) . . ? N5A Pd6A C32X 123.1(8) . . ? N12A Pd6A C32X 153.8(9) . . ? N11X Pd6A C32X 27.8(8) . . ? C5A N1A C1A 121.0(15) . . ? C5A N1A Pd1A 118.1(13) . . ? C1A N1A Pd1A 120.1(13) . . ? C2A C1A N1A 121.1(16) . . ? C1A C2A C3A 120.3(16) . . ? C4A C3A C2A 116.0(15) . . ? C4A C3A C61A 122.5(16) . . ? C2A C3A C61A 121.6(16) . . ? C5A C4A C3A 118.7(16) . . ? N1A C5A C4A 122.4(17) . . ? C6A N2A C10A 120.0(14) . . ? C6A N2A Pd2A 121.2(12) . . ? C10A N2A Pd2A 118.7(11) . . ? N2A C6A C7A 123.0(16) . . ? C8A C7A C6A 117.7(15) . . ? C7A C8A C9A 118.8(16) . . ? C7A C8A C62A 120.2(15) . . ? C9A C8A C62A 120.9(16) . . ? C10A C9A C8A 122.6(17) . . ? C9A C10A N2A 117.8(15) . . ? C11A N3A C15A 120.3(15) . . ? C11A N3A Pd3A 121.9(12) . . ? C15A N3A Pd3A 116.6(12) . . ? N3A C11A C12A 122.8(16) . . ? C13A C12A C11A 117.8(16) . . ? C12A C13A C14A 119.4(16) . . ? C12A C13A C63A 122.0(16) . . ? C14A C13A C63A 118.5(16) . . ? C15A C14A C13A 118.5(18) . . ? C14A C15A N3A 120.6(18) . . ? C16A N4A C20A 120.3(17) . . ? C16A N4A Pd1A 119.1(15) . . ? C20A N4A Pd1A 120.2(14) . . ? N4A C16A C17A 119(2) . . ? C18A C17A C16A 121(2) . . ? C17A C18A C19A 119(2) . . ? C17A C18A C64A 126(2) . . ? C19A C18A C64A 115(2) . . ? C20A C19A C18A 119(2) . . ? C19A C20A N4A 121(2) . . ? C21A N5A C25A 118(2) . . ? C21A N5A Pd6A 119.1(16) . . ? C25A N5A Pd6A 122.4(18) . . ? N5A C21A C22A 121(2) . . ? C21A C22A C23A 125(2) . . ? C24A C23A C65A 123(3) . . ? C24A C23A C22A 108(3) . . ? C65A C23A C22A 129(3) . . ? C23A C24A C25A 127(3) . . ? N5A C25A C24A 120(2) . . ? C30A N6A C26A 120(2) . . ? C30A N6A Pd5A 119.5(19) . . ? C26A N6A Pd5A 120.4(17) . . ? N6A C26A C27A 123(2) . . ? C26A C27A C28A 112(2) . . ? C29A C28A C27A 125(2) . . ? C29A C28A C66A 122(3) . . ? C27A C28A C66A 113(2) . . ? C28A C29A C30A 115(2) . . ? N6A C30A C29A 124(2) . . ? C35A N7A C31A 117(2) . . ? C35A N7A Pd2A 123.9(17) . . ? C31A N7A Pd2A 118.5(16) . . ? N7A C31A C32A 125(2) . . ? C33A C32A C31A 118(2) . . ? C32A C33A C34A 114.1(18) . . ? C32A C33A C67A 123(2) . . ? C34A C33A C67A 122.4(19) . . ? C35A C34A C33A 121.7(18) . . ? N7A C35A C34A 123(2) . . ? C40A N8A C36A 117.7(19) . . ? C40A N8A Pd5A 119.5(18) . . ? C36A N8A Pd5A 121.9(17) . . ? N8A C36A C37A 126(2) . . ? C36A C37A C38A 120(2) . . ? C68A C38A C39A 129(2) . . ? C68A C38A C37A 122(2) . . ? C39A C38A C37A 110(2) . . ? C40A C39A C38A 122(2) . . ? N8A C40A C39A 124(2) . . ? C45A N9A C41A 118.2(18) . . ? C45A N9A Pd4A 125.6(16) . . ? C41A N9A Pd4A 115.9(15) . . ? N9A C41A C42A 117.5(19) . . ? C43A C42A C41A 122(2) . . ? C44A C43A C42A 116.8(19) . . ? C44A C43A C69A 123(2) . . ? C42A C43A C69A 120(2) . . ? C43A C44A C45A 120(2) . . ? N9A C45A C44A 125(2) . . ? C46A N10A C50A 127(2) . . ? C46A N10A Pd3A 117.5(17) . . ? C50A N10A Pd3A 115.2(17) . . ? N10A C46A C47A 116(2) . . ? C46A C47A C48A 126(2) . . ? C47A C48A C70A 130.1(19) . . ? C47A C48A C49A 107(2) . . ? C70A C48A C49A 122(2) . . ? C50A C49A C48A 120(3) . . ? C49A C50A N10A 122(3) . . ? C55A N11A C51A 117.4(17) . . ? C55A N11A Pd4A 118.3(15) . . ? C51A N11A Pd4A 124.3(15) . . ? N11A C51A C52A 124.3(19) . . ? C53A C52A C51A 117.8(18) . . ? C71A C53A C54A 124(2) . . ? C71A C53A C52A 117.2(18) . . ? C54A C53A C52A 118.6(18) . . ? C53A C54A C55A 116.0(19) . . ? N11A C55A C54A 125.3(19) . . ? C60A N12A C56A 120.3(19) . . ? C60A N12A Pd6A 121.7(16) . . ? C56A N12A Pd6A 118.0(14) . . ? C57A C56A N12A 120(2) . . ? C56A C57A C58A 120(2) . . ? C59A C58A C57A 117(2) . . ? C59A C58A C72A 118(2) . . ? C57A C58A C72A 125(2) . . ? C60A C59A C58A 119(2) . . ? N12A C60A C59A 123(2) . . ? N63A C61A N61A 123.3(16) . . ? N63A C61A C3A 116.9(17) . . ? N61A C61A C3A 119.1(15) . . ? C62A N61A C61A 116.3(14) . . ? N62A C62A N61A 124.7(15) . . ? N62A C62A C8A 117.7(16) . . ? N61A C62A C8A 117.5(15) . . ? C63A N62A C62A 116.0(15) . . ? N62A C63A N63A 126.1(17) . . ? N62A C63A C13A 119.9(17) . . ? N63A C63A C13A 113.9(15) . . ? C61A N63A C63A 113.2(14) . . ? N66A C64A N64A 133(2) . . ? N66A C64A C18A 120(2) . . ? N64A C64A C18A 106(2) . . ? N66A C64A C66A 33.2(14) . . ? N64A C64A C66A 100.0(16) . . ? C18A C64A C66A 153(2) . . ? C65A N64A C64A 107(2) . . ? N64A C65A N65A 130(2) . . ? N64A C65A C23A 119(3) . . ? N65A C65A C23A 111(3) . . ? C65A N65A C66A 108(2) . . ? N66A C66A N65A 128(2) . . ? N66A C66A C28A 121(3) . . ? N65A C66A C28A 111(3) . . ? N66A C66A C64A 33.8(13) . . ? N65A C66A C64A 94.4(17) . . ? C28A C66A C64A 155(3) . . ? C66A N66A C64A 113(2) . . ? N67A C67A N69A 121.9(19) . . ? N67A C67A C33A 118(2) . . ? N69A C67A C33A 119.5(19) . . ? C68A N67A C67A 116.6(17) . . ? N68A C68A N67A 128(2) . . ? N68A C68A C38A 117(2) . . ? N67A C68A C38A 115(2) . . ? C68A N68A C69A 110.6(18) . . ? N69A C69A N68A 130.3(17) . . ? N69A C69A C43A 114(2) . . ? N68A C69A C43A 115(2) . . ? C69A N69A C67A 112.4(17) . . ? N72A C70A N70A 121.2(18) . . ? N72A C70A C48A 124.3(19) . . ? N70A C70A C48A 115(2) . . ? C71A N70A C70A 113.5(16) . . ? N71A C71A N70A 125.7(17) . . ? N71A C71A C53A 123(2) . . ? N70A C71A C53A 112(2) . . ? C71A N71A C72A 119.7(19) . . ? N71A C72A N72A 124(2) . . ? N71A C72A C58A 124(2) . . ? N72A C72A C58A 112(2) . . ? C72A N72A C70A 115.4(18) . . ? C4X C3X N1X 116(3) . . ? C3X C4X N2X 125(3) . . ? C10X C9X N3X 111(2) . . ? C9X C10X N4X 108(2) . . ? C16X C15X N5X 106(3) . . ? C15X C16X N6X 127(3) . . ? C22X C21X N7X 110(2) . . ? C21X C22X N8X 113(2) . . ? C28X C27X N10X 109(3) . . ? C27X C28X N9X 105(2) . . ? N11X C32X C34X 124(3) . . ? N11X C32X Pd6A 48.7(16) . . ? C34X C32X Pd6A 86.1(19) . . ? C32X C34X N12X 85(2) . . ? C2X N1X C3X 121.4(19) . . ? C2X N1X C1X 114.4(18) . . ? C3X N1X C1X 102.0(19) . . ? C2X N1X Pd1A 109.4(13) . . ? C3X N1X Pd1A 101.1(15) . . ? C1X N1X Pd1A 106.9(13) . . ? C5X N2X C4X 107(2) . . ? C5X N2X C6X 110(2) . . ? C4X N2X C6X 110(2) . . ? C5X N2X Pd1A 110.6(15) . . ? C4X N2X Pd1A 108.0(17) . . ? C6X N2X Pd1A 111.3(14) . . ? C7X N3X C8X 112.4(18) . . ? C7X N3X C9X 114.6(17) . . ? C8X N3X C9X 101.9(17) . . ? C7X N3X Pd2A 111.6(13) . . ? C8X N3X Pd2A 113.0(14) . . ? C9X N3X Pd2A 102.6(13) . . ? C12X N4X C11X 108.7(18) . . ? C12X N4X C10X 117.3(19) . . ? C11X N4X C10X 105.1(17) . . ? C12X N4X Pd2A 108.5(14) . . ? C11X N4X Pd2A 112.5(14) . . ? C10X N4X Pd2A 104.7(13) . . ? C13X N5X C15X 110(2) . . ? C13X N5X C14X 123(3) . . ? C15X N5X C14X 83.2(18) . . ? C13X N5X Pd3A 117.2(18) . . ? C15X N5X Pd3A 114.5(18) . . ? C14X N5X Pd3A 105(2) . . ? C16X N6X C17X 125(2) . . ? C16X N6X C18X 86.7(18) . . ? C17X N6X C18X 113(2) . . ? C16X N6X Pd3A 103.9(19) . . ? C17X N6X Pd3A 116.1(14) . . ? C18X N6X Pd3A 107.8(16) . . ? C19X N7X C21X 107.9(19) . . ? C19X N7X C20X 113.8(18) . . ? C21X N7X C20X 103.7(16) . . ? C19X N7X Pd4A 112.6(14) . . ? C21X N7X Pd4A 108.7(13) . . ? C20X N7X Pd4A 109.6(14) . . ? C24X N8X C22X 101(2) . . ? C24X N8X C23X 116(2) . . ? C22X N8X C23X 118.7(18) . . ? C24X N8X Pd4A 110.0(15) . . ? C22X N8X Pd4A 102.4(15) . . ? C23X N8X Pd4A 107.5(15) . . ? C25X N9X C26X 115(2) . . ? C25X N9X C28X 115.4(19) . . ? C26X N9X C28X 105(2) . . ? C25X N9X Pd5A 104.4(15) . . ? C26X N9X Pd5A 109.1(14) . . ? C28X N9X Pd5A 107.4(15) . . ? C27X N10X C29X 114(2) . . ? C27X N10X C30X 103.0(19) . . ? C29X N10X C30X 109.6(17) . . ? C27X N10X Pd5A 110.8(17) . . ? C29X N10X Pd5A 110.7(16) . . ? C30X N10X Pd5A 107.8(13) . . ? C32X N11X C31X 109(2) . . ? C32X N11X C35X 107(2) . . ? C31X N11X C35X 114(2) . . ? C32X N11X Pd6A 103(2) . . ? C31X N11X Pd6A 110.8(13) . . ? C35X N11X Pd6A 112.8(15) . . ? C33X N12X Pd6A 141(3) . . ? C33X N12X C36X 92(2) . . ? Pd6A N12X C36X 121.2(15) . . ? C33X N12X C34X 92(2) . . ? Pd6A N12X C34X 113.0(13) . . ? C36X N12X C34X 77(3) . . ? C6T C1T C2T 119.9 . . ? C1T C2T C3T 120.2 . . ? C2T C3T C4T 120.1 . . ? C3T C4T C5T 119.4 . . ? C3T C4T C19T 120.9 . . ? C5T C4T C19T 119.8 . . ? C6T C5T C4T 120.2 . . ? C5T C6T C1T 120.2 . . ? C8T C7T C12T 120.1 . . ? C7T C8T C9T 120.2 . . ? C8T C9T C10T 120.0 . . ? C11T C10T C9T 119.5 . . ? C11T C10T C20T 120.5 . . ? C9T C10T C20T 120.0 . . ? C12T C11T C10T 120.2 . . ? C7T C12T C11T 120.0 . . ? C14T C13T C18T 120.0 . . ? C15T C14T C13T 120.1 . . ? C14T C15T C16T 120.3 . . ? C17T C16T C15T 119.2 . . ? C17T C16T C21T 120.7 . . ? C15T C16T C21T 120.1 . . ? C18T C17T C16T 120.1 . . ? C17T C18T C13T 120.2 . . ? N21T C19T N19T 125.0 . . ? N21T C19T C4T 117.2 . . ? N19T C19T C4T 117.8 . . ? C20T N19T C19T 114.9 . . ? N20T C20T N19T 125.0 . . ? N20T C20T C10T 117.4 . . ? N19T C20T C10T 117.5 . . ? C20T N20T C21T 115.1 . . ? N21T C21T N20T 124.7 . . ? N21T C21T C16T 117.4 . . ? N20T C21T C16T 117.8 . . ? C19T N21T C21T 115.2 . . ? C12H C11H C15H 111.2 . . ? C12H C11H Mn1H 69.7 . . ? C15H C11H Mn1H 70.3 . . ? C11H C12H C13H 107.0 . . ? C11H C12H Mn1H 70.8 . . ? C13H C12H Mn1H 70.9 . . ? C14H C13H C12H 106.7 . . ? C14H C13H Mn1H 70.1 . . ? C12H C13H Mn1H 69.0 . . ? C13H C14H C15H 111.0 . . ? C13H C14H Mn1H 70.7 . . ? C15H C14H Mn1H 70.1 . . ? C11H C15H C14H 103.8 . . ? C11H C15H Mn1H 69.9 . . ? C14H C15H Mn1H 69.9 . . ? C16H Mn1H C17H 96.2 . . ? C16H Mn1H C18H 92.6 . . ? C17H Mn1H C18H 92.8 . . ? C16H Mn1H C12H 105.8 . . ? C17H Mn1H C12H 97.1 . . ? C18H Mn1H C12H 158.0 . . ? C16H Mn1H C11H 85.3 . . ? C17H Mn1H C11H 133.5 . . ? C18H Mn1H C11H 133.7 . . ? C12H Mn1H C11H 39.5 . . ? C16H Mn1H C14H 142.1 . . ? C17H Mn1H C14H 121.2 . . ? C18H Mn1H C14H 91.8 . . ? C12H Mn1H C14H 66.3 . . ? C11H Mn1H C14H 65.1 . . ? C16H Mn1H C15H 102.0 . . ? C17H Mn1H C15H 159.1 . . ? C18H Mn1H C15H 96.6 . . ? C12H Mn1H C15H 68.1 . . ? C11H Mn1H C15H 39.8 . . ? C14H Mn1H C15H 40.1 . . ? C16H Mn1H C13H 145.8 . . ? C17H Mn1H C13H 91.2 . . ? C18H Mn1H C13H 120.4 . . ? C12H Mn1H C13H 40.1 . . ? C11H Mn1H C13H 66.0 . . ? C14H Mn1H C13H 39.3 . . ? C15H Mn1H C13H 67.9 . . ? O16H C16H Mn1H 178.97(6) . . ? O17H C17H Mn1H 177.0 . . ? O18H C18H Mn1H 174.2 . . ? C6U C1U C2U 119.9 . . ? C1U C2U C3U 120.2 . . ? C2U C3U C4U 120.1 . . ? C3U C4U C5U 119.4 . . ? C3U C4U C19U 120.9 . . ? C5U C4U C19U 119.7 . . ? C6U C5U C4U 120.2 . . ? C5U C6U C1U 120.2 . . ? C8U C7U C12U 120.1 . . ? C7U C8U C9U 120.2 . . ? C8U C9U C10U 120.0 . . ? C11U C10U C9U 119.5 . . ? C11U C10U C20U 120.5 . . ? C9U C10U C20U 120.0 . . ? C12U C11U C10U 120.2 . . ? C7U C12U C11U 120.0 . . ? C14U C13U C18U 120.0 . . ? C15U C14U C13U 120.1 . . ? C14U C15U C16U 120.4 . . ? C17U C16U C15U 119.2 . . ? C17U C16U C21U 120.7 . . ? C15U C16U C21U 120.1 . . ? C18U C17U C16U 120.1 . . ? C17U C18U C13U 120.2 . . ? N21U C19U N19U 125.0 . . ? N21U C19U C4U 117.2 . . ? N19U C19U C4U 117.8 . . ? C20U N19U C19U 114.9 . . ? N20U C20U N19U 125.1 . . ? N20U C20U C10U 117.4 . . ? N19U C20U C10U 117.5 . . ? C20U N20U C21U 115.1 . . ? N21U C21U N20U 124.7 . . ? N21U C21U C16U 117.4 . . ? N20U C21U C16U 117.8 . . ? C19U N21U C21U 115.2 . . ? C6V C1V C2V 119.9 . . ? C1V C2V C3V 120.2 . . ? C2V C3V C4V 120.1 . . ? C3V C4V C5V 119.4 . . ? C3V C4V C19V 120.9 . . ? C5V C4V C19V 119.7 . . ? C6V C5V C4V 120.2 . . ? C5V C6V C1V 120.2 . . ? C8V C7V C12V 120.1 . . ? C7V C8V C9V 120.2 . . ? C8V C9V C10V 120.0 . . ? C11V C10V C9V 119.5 . . ? C11V C10V C20V 120.5 . . ? C9V C10V C20V 120.0 . . ? C12V C11V C10V 120.2 . . ? C7V C12V C11V 120.0 . . ? C14V C13V C18V 120.0 . . ? C15V C14V C13V 120.1 . . ? C14V C15V C16V 120.4 . . ? C17V C16V C15V 119.2 . . ? C17V C16V C21V 120.7 . . ? C15V C16V C21V 120.1 . . ? C18V C17V C16V 120.1 . . ? C17V C18V C13V 120.2 . . ? N21V C19V N19V 125.0 . . ? N21V C19V C4V 117.2 . . ? N19V C19V C4V 117.8 . . ? C20V N19V C19V 114.9 . . ? N20V C20V N19V 125.0 . . ? N20V C20V C10V 117.4 . . ? N19V C20V C10V 117.5 . . ? C20V N20V C21V 115.1 . . ? N21V C21V N20V 124.7 . . ? N21V C21V C16V 117.4 . . ? N20V C21V C16V 117.8 . . ? C19V N21V C21V 115.3 . . ? O21N N2N O22N 128(2) . . ? O21N N2N O23N 115(2) . . ? O22N N2N O23N 117(2) . . ? O11N N1N O12N 123(3) . . ? O11N N1N O13N 127(3) . . ? O12N N1N O13N 109(3) . . ? O31N N3N O32N 126.2(19) . . ? O31N N3N O33N 124.8(19) . . ? O32N N3N O33N 108.6(15) . . ? O41N N4N O42N 130(3) . . ? O41N N4N O43N 117(3) . . ? O42N N4N O43N 111(2) . . ? O51N N5N O52N 123(3) . . ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 30.10 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 1.395 _refine_diff_density_min -0.915 _refine_diff_density_rms 0.215 #==END data_1(2-6) _database_code_depnum_ccdc_archive 'CCDC 618995' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C135 H144 Mn N47.54 O86.54 Pd6' _chemical_formula_weight 4510.52 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' Mn Mn 0.3368 0.7283 '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 tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 26.0844(16) _cell_length_b 26.0844(16) _cell_length_c 31.490(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 21426(3) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9561 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 28.4 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9120 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8009 _exptl_absorpt_correction_T_max 0.9038 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker SMART CCD area detector system' _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 128946 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_sigmaI/netI 0.0174 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 28.81 _reflns_number_total 13383 _reflns_number_gt 10280 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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. Triphenylene and Mn complexes were severely disordered in a cavity of the cage. The disordered molecules are related with crystallographic symmetric operation. Therefore, guests were refined as a rigid group. Some restraints (DFIX) and constraints (EADP) were used for guests. ; _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^)+(0.0928P)^2^+199.0056P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13383 _refine_ls_number_parameters 559 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.2078 _refine_ls_wR_factor_gt 0.1784 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.073 _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 Pd1 Pd 0.5000 0.7500 -0.162593(14) 0.02862(13) Uani 1 2 d S . . Pd2 Pd 0.788206(12) 0.964648(12) 0.127391(9) 0.02522(11) Uani 1 1 d . A . N1A N 0.76460(14) 0.89962(14) 0.09780(12) 0.0306(7) Uani 1 1 d . . . C1A C 0.77103(18) 0.85389(19) 0.11629(15) 0.0351(10) Uani 1 1 d . . . H1AA H 0.7908 0.8518 0.1416 0.042 Uiso 1 1 calc R . . C2A C 0.74994(19) 0.80975(18) 0.09980(16) 0.0369(10) Uani 1 1 d . . . H2AA H 0.7552 0.7777 0.1134 0.044 Uiso 1 1 calc R . . C3A C 0.72076(18) 0.81276(17) 0.06284(14) 0.0324(9) Uani 1 1 d . . . C4A C 0.71375(19) 0.86022(17) 0.04380(14) 0.0330(9) Uani 1 1 d . . . H4AA H 0.6938 0.8633 0.0187 0.040 Uiso 1 1 calc R . . C5A C 0.73620(19) 0.90293(17) 0.06199(14) 0.0332(9) Uani 1 1 d . . . H5AA H 0.7315 0.9355 0.0490 0.040 Uiso 1 1 calc R . . N2A N 0.55184(14) 0.74237(14) -0.11473(11) 0.0287(7) Uani 1 1 d . . . C6A C 0.57198(19) 0.78420(17) -0.09634(14) 0.0332(9) Uani 1 1 d . . . H6AA H 0.5645 0.8169 -0.1081 0.040 Uiso 1 1 calc R . . C7A C 0.60310(19) 0.78155(16) -0.06102(14) 0.0321(9) Uani 1 1 d . . . H7AA H 0.6164 0.8119 -0.0485 0.039 Uiso 1 1 calc R . . C8A C 0.61469(18) 0.73376(17) -0.04409(14) 0.0310(9) Uani 1 1 d . . . C9A C 0.5942(2) 0.69039(17) -0.06286(15) 0.0365(10) Uani 1 1 d . . . H9AA H 0.6013 0.6573 -0.0517 0.044 Uiso 1 1 calc R . . C10A C 0.56296(19) 0.69604(17) -0.09827(16) 0.0356(10) Uani 1 1 d . . . H10A H 0.5490 0.6663 -0.1113 0.043 Uiso 1 1 calc R . . N3A N 0.71347(15) 0.53218(14) 0.09484(12) 0.0307(8) Uani 1 1 d . . . C11A C 0.7297(2) 0.57404(18) 0.11577(16) 0.0397(11) Uani 1 1 d . . . H11A H 0.7466 0.5700 0.1423 0.048 Uiso 1 1 calc R . . C12A C 0.7222(2) 0.62336(19) 0.09954(18) 0.0446(12) Uani 1 1 d . . . H12A H 0.7350 0.6525 0.1142 0.054 Uiso 1 1 calc R . . C13A C 0.6958(2) 0.62899(17) 0.06185(15) 0.0383(10) Uani 1 1 d . . . C14A C 0.6790(2) 0.58570(19) 0.04066(15) 0.0435(12) Uani 1 1 d . . . H14A H 0.6607 0.5888 0.0147 0.052 Uiso 1 1 calc R . . C15A C 0.6890(2) 0.53801(18) 0.05756(15) 0.0400(11) Uani 1 1 d . . . H15A H 0.6783 0.5084 0.0424 0.048 Uiso 1 1 calc R . . N16A N 0.66847(15) 0.77234(14) 0.00921(12) 0.0317(8) Uani 1 1 d . . . C16A C 0.69761(19) 0.76597(17) 0.04406(14) 0.0331(9) Uani 1 1 d . . . N17A N 0.65601(16) 0.68227(14) 0.00924(12) 0.0349(8) Uani 1 1 d . . . C17A C 0.64821(18) 0.72918(16) -0.00650(14) 0.0306(9) Uani 1 1 d . . . N18A N 0.70722(17) 0.72115(15) 0.06269(13) 0.0388(9) Uani 1 1 d . . . C18A C 0.6856(2) 0.68051(17) 0.04372(15) 0.0364(10) Uani 1 1 d . . . N1X N 0.55286(18) 0.74071(18) -0.21054(13) 0.0434(10) Uani 1 1 d . . . N2X N 0.85988(16) 0.96376(18) 0.10038(13) 0.0401(9) Uani 1 1 d . . . N3X N 0.81216(16) 1.03006(16) 0.15832(13) 0.0363(8) Uani 1 1 d . . . C1X C 0.5674(3) 0.6858(3) -0.2142(2) 0.0593(15) Uiso 1 1 d . . . H1XA H 0.5925 0.6817 -0.2371 0.089 Uiso 1 1 calc R . . H1XB H 0.5369 0.6653 -0.2205 0.089 Uiso 1 1 calc R . . H1XC H 0.5826 0.6742 -0.1874 0.089 Uiso 1 1 calc R . . C2X C 0.6003(2) 0.7716(2) -0.20385(18) 0.0460(12) Uiso 1 1 d . . . H2XA H 0.6241 0.7659 -0.2275 0.069 Uiso 1 1 calc R . . H2XB H 0.6167 0.7612 -0.1772 0.069 Uiso 1 1 calc R . . H2XC H 0.5914 0.8081 -0.2024 0.069 Uiso 1 1 calc R . . C3X C 0.5277(2) 0.7588(3) -0.2507(2) 0.0572(15) Uiso 1 1 d . . . H3XA H 0.5458 0.7445 -0.2756 0.069 Uiso 1 1 calc R . . H3XB H 0.5292 0.7967 -0.2523 0.069 Uiso 1 1 calc R . . C4X C 0.8884(4) 0.9207(4) 0.1104(4) 0.036(3) Uiso 0.545(11) 1 d P A 1 H4XA H 0.9220 0.9228 0.0966 0.055 Uiso 0.545(11) 1 calc PR A 1 H4XB H 0.8704 0.8900 0.1004 0.055 Uiso 0.545(11) 1 calc PR A 1 H4XC H 0.8929 0.9187 0.1412 0.055 Uiso 0.545(11) 1 calc PR A 1 C5X C 0.8563(5) 0.9797(6) 0.0560(4) 0.061(3) Uiso 0.545(11) 1 d P A 1 H5XA H 0.8808 0.9602 0.0389 0.092 Uiso 0.545(11) 1 calc PR A 1 H5XB H 0.8641 1.0164 0.0538 0.092 Uiso 0.545(11) 1 calc PR A 1 H5XC H 0.8215 0.9734 0.0455 0.092 Uiso 0.545(11) 1 calc PR A 1 C6X C 0.8811(3) 1.0135(3) 0.1042(3) 0.035(2) Uiso 0.545(11) 1 d P A 1 H6XA H 0.8645 1.0375 0.0841 0.042 Uiso 0.545(11) 1 calc PR A 1 H6XB H 0.9184 1.0129 0.0982 0.042 Uiso 0.545(11) 1 calc PR A 1 C7X C 0.8713(3) 1.0297(3) 0.1492(3) 0.033(2) Uiso 0.545(11) 1 d P A 1 H7XA H 0.8856 1.0643 0.1540 0.040 Uiso 0.545(11) 1 calc PR A 1 H7XB H 0.8886 1.0056 0.1689 0.040 Uiso 0.545(11) 1 calc PR A 1 C8X C 0.7888(4) 1.0727(3) 0.1390(3) 0.037(2) Uiso 0.545(11) 1 d P A 1 H8XA H 0.7999 1.1041 0.1533 0.055 Uiso 0.545(11) 1 calc PR A 1 H8XB H 0.7514 1.0695 0.1412 0.055 Uiso 0.545(11) 1 calc PR A 1 H8XC H 0.7986 1.0742 0.1090 0.055 Uiso 0.545(11) 1 calc PR A 1 C9X C 0.8050(5) 1.0266(4) 0.2040(3) 0.035(2) Uiso 0.545(11) 1 d P A 1 H9XA H 0.8167 1.0585 0.2174 0.053 Uiso 0.545(11) 1 calc PR A 1 H9XB H 0.8250 0.9978 0.2151 0.053 Uiso 0.545(11) 1 calc PR A 1 H9XC H 0.7686 1.0213 0.2103 0.053 Uiso 0.545(11) 1 calc PR A 1 C4Y C 0.8919(5) 0.9203(5) 0.1225(5) 0.039(3) Uiso 0.455(11) 1 d P A 2 H4Y1 H 0.8942 0.9272 0.1531 0.058 Uiso 0.455(11) 1 calc PR A 2 H4Y2 H 0.9265 0.9194 0.1104 0.058 Uiso 0.455(11) 1 calc PR A 2 H4Y3 H 0.8751 0.8871 0.1180 0.058 Uiso 0.455(11) 1 calc PR A 2 C5Y C 0.8579(4) 0.9485(4) 0.0518(3) 0.032(2) Uiso 0.455(11) 1 d P A 2 H5Y1 H 0.8381 0.9743 0.0361 0.049 Uiso 0.455(11) 1 calc PR A 2 H5Y2 H 0.8414 0.9150 0.0487 0.049 Uiso 0.455(11) 1 calc PR A 2 H5Y3 H 0.8928 0.9470 0.0404 0.049 Uiso 0.455(11) 1 calc PR A 2 C6Y C 0.8891(5) 1.0104(4) 0.1259(4) 0.040(3) Uiso 0.455(11) 1 d P A 2 H6Y1 H 0.9040 0.9964 0.1524 0.047 Uiso 0.455(11) 1 calc PR A 2 H6Y2 H 0.9176 1.0233 0.1082 0.047 Uiso 0.455(11) 1 calc PR A 2 C7Y C 0.8558(5) 1.0525(5) 0.1364(4) 0.043(3) Uiso 0.455(11) 1 d P A 2 H7Y1 H 0.8445 1.0705 0.1104 0.051 Uiso 0.455(11) 1 calc PR A 2 H7Y2 H 0.8737 1.0773 0.1551 0.051 Uiso 0.455(11) 1 calc PR A 2 C8Y C 0.7695(6) 1.0747(5) 0.1594(5) 0.054(3) Uiso 0.455(11) 1 d P A 2 H8Y1 H 0.7597 1.0837 0.1303 0.082 Uiso 0.455(11) 1 calc PR A 2 H8Y2 H 0.7836 1.1050 0.1737 0.082 Uiso 0.455(11) 1 calc PR A 2 H8Y3 H 0.7392 1.0626 0.1749 0.082 Uiso 0.455(11) 1 calc PR A 2 C9Y C 0.8223(6) 1.0206(5) 0.2040(4) 0.038(3) Uiso 0.455(11) 1 d P A 2 H9Y1 H 0.7918 1.0054 0.2171 0.057 Uiso 0.455(11) 1 calc PR A 2 H9Y2 H 0.8303 1.0531 0.2181 0.057 Uiso 0.455(11) 1 calc PR A 2 H9Y3 H 0.8514 0.9971 0.2069 0.057 Uiso 0.455(11) 1 calc PR A 2 C1T C 0.5540(6) 0.8816(6) 0.0966(5) 0.094(3) Uiso 0.25 1 d PG B 2 C2T C 0.5254(7) 0.9112(7) 0.0690(5) 0.094(3) Uiso 0.25 1 d PG B 2 C3T C 0.4720(7) 0.9102(7) 0.0713(5) 0.094(3) Uiso 0.25 1 d PG B 2 C4T C 0.4481(6) 0.8799(6) 0.1013(5) 0.094(3) Uiso 0.25 1 d PG B 2 C5T C 0.4767(5) 0.8502(4) 0.1305(4) 0.094(3) Uiso 0.25 1 d PG B 2 C6T C 0.5306(5) 0.8510(4) 0.1279(4) 0.094(3) Uiso 0.25 1 d PG B 2 C7T C 0.5614(4) 0.8210(5) 0.1582(4) 0.094(3) Uiso 0.25 1 d PG B 2 C8T C 0.5370(5) 0.7921(4) 0.1904(4) 0.094(3) Uiso 0.25 1 d PG . 2 C9T C 0.4809(5) 0.7921(4) 0.1934(4) 0.094(3) Uiso 0.25 1 d PG B 2 C10T C 0.4511(4) 0.8202(5) 0.1641(4) 0.094(3) Uiso 0.25 1 d PG B 2 C11T C 0.3972(4) 0.8203(7) 0.1686(5) 0.094(3) Uiso 0.25 1 d PG B 2 C12T C 0.3732(5) 0.7940(8) 0.2008(6) 0.094(3) Uiso 0.25 1 d PG . 2 C13T C 0.4024(6) 0.7661(8) 0.2298(6) 0.094(3) Uiso 0.25 1 d PG . 2 C14T C 0.4552(6) 0.7653(6) 0.2262(5) 0.094(3) Uiso 0.25 1 d PG . 2 C15T C 0.5676(5) 0.7637(6) 0.2187(5) 0.094(3) Uiso 0.25 1 d PG . 2 C16T C 0.6205(5) 0.7628(7) 0.2153(6) 0.094(3) Uiso 0.25 1 d PG . 2 C17T C 0.6444(5) 0.7911(8) 0.1836(6) 0.094(3) Uiso 0.25 1 d PG B 2 C18T C 0.6155(4) 0.8196(6) 0.1556(5) 0.094(3) Uiso 0.25 1 d PG B 2 N1N N 0.3829(2) 0.5599(2) -0.0166(2) 0.0467(15) Uiso 0.782(9) 1 d PD C 1 O11N O 0.4246(3) 0.5362(3) -0.0215(3) 0.070(2) Uiso 0.782(9) 1 d PD C 1 O12N O 0.3559(2) 0.5457(2) 0.0136(2) 0.0653(18) Uiso 0.782(9) 1 d PD C 1 O13N O 0.3670(2) 0.5902(2) -0.0439(2) 0.0535(15) Uiso 0.782(9) 1 d PD C 1 N1M N 0.4019(7) 0.5745(10) -0.0340(8) 0.067(7) Uiso 0.218(9) 1 d PD C 2 O11M O 0.4283(9) 0.6019(10) -0.0571(8) 0.084(8) Uiso 0.218(9) 1 d PD C 2 O12M O 0.3542(6) 0.5798(7) -0.0325(6) 0.037(4) Uiso 0.218(9) 1 d PD C 2 O13M O 0.4298(11) 0.5500(14) -0.0086(11) 0.103(12) Uiso 0.218(9) 1 d PD C 2 N2N N 0.7313(5) 0.5748(5) -0.0484(4) 0.063(3) Uiso 0.50 1 d P D 1 O21N O 0.7616(4) 0.6072(4) -0.0366(4) 0.074(3) Uiso 0.50 1 d P D 1 O22N O 0.6884(4) 0.5877(4) -0.0667(3) 0.060(2) Uiso 0.50 1 d P D 1 O23N O 0.7369(3) 0.5295(3) -0.0472(3) 0.0468(18) Uiso 0.50 1 d P D 1 N3N N 0.4700(8) 1.0309(8) -0.3588(7) 0.085(6) Uiso 0.385(11) 1 d P E 1 O31N O 0.4464(7) 1.0700(7) -0.3901(5) 0.085(5) Uiso 0.385(11) 1 d P E 1 O32N O 0.4229(9) 1.0244(9) -0.3411(7) 0.121(7) Uiso 0.385(11) 1 d P E 1 O33N O 0.5067(7) 1.0100(7) -0.3406(6) 0.094(6) Uiso 0.385(11) 1 d P E 1 O31W O 0.4734(5) 1.0565(4) -0.3924(4) 0.090(3) Uiso 0.615(11) 1 d P E 2 O32W O 0.4588(5) 1.0007(5) -0.3185(4) 0.104(4) Uiso 0.615(11) 1 d P E 2 N4N N 0.3178(6) 0.7893(5) -0.4983(4) 0.073(3) Uiso 0.50 1 d PD F 1 O41N O 0.2978(5) 0.7992(5) -0.4640(4) 0.092(4) Uiso 0.50 1 d PD F 1 O42N O 0.3083(5) 0.7478(5) -0.5164(4) 0.094(4) Uiso 0.50 1 d PD F 1 O43N O 0.3440(6) 0.8214(6) -0.5198(5) 0.107(5) Uiso 0.50 1 d PD F 1 N4M N 0.3532(5) 0.8241(4) -0.4978(4) 0.059(3) Uiso 0.50 1 d PD G 2 O41M O 0.3464(6) 0.8613(5) -0.5194(5) 0.108(4) Uiso 0.50 1 d PD G 2 O42M O 0.3409(8) 0.7800(6) -0.5127(7) 0.136(6) Uiso 0.50 1 d PD G 2 O43M O 0.4167(5) 0.6255(5) -0.2881(5) 0.097(4) Uiso 0.50 1 d P H 2 C10G C 0.489(2) 0.663(2) -0.0188(3) 0.18(3) Uiso 0.20 1 d PG I 1 C11G C 0.4621(12) 0.6849(13) 0.0214(4) 0.20(3) Uiso 0.25 1 d PG I 1 C12G C 0.4309(9) 0.6529(12) 0.0470(11) 0.33(7) Uiso 0.25 1 d PG I 1 C13G C 0.41332(18) 0.6836(13) 0.0821(11) 0.22(4) Uiso 0.25 1 d PG I 1 C14G C 0.4358(9) 0.7328(9) 0.0773(9) 0.076(8) Uiso 0.25 1 d PG . 1 C15G C 0.4683(12) 0.7345(9) 0.0402(8) 0.19(3) Uiso 0.25 1 d PG . 1 Mn1G Mn 0.49411(16) 0.67727(15) 0.08239(13) 0.0547(9) Uiso 0.25 1 d PG I 1 C16G C 0.5328(9) 0.6176(9) 0.0703(7) 0.131(10) Uiso 0.25 1 d PG I 1 O16G O 0.5592(11) 0.5799(7) 0.0645(8) 0.109(4) Uiso 0.25 1 d PG I 1 C17G C 0.4960(9) 0.6671(14) 0.1335(10) 0.131(10) Uiso 0.25 1 d PG I 1 O17G O 0.4944(10) 0.6622(17) 0.1711(10) 0.109(4) Uiso 0.25 1 d PG I 1 C18G C 0.5519(15) 0.7118(7) 0.0782(9) 0.131(10) Uiso 0.25 1 d PG . 1 O18G O 0.5847(19) 0.7414(7) 0.0770(10) 0.109(4) Uiso 0.25 1 d PG . 1 O1 O 0.37550(18) 0.77566(18) -0.59605(15) 0.0624(11) Uiso 1 1 d . J 1 O2 O 0.5042(5) 0.5719(5) -0.0811(4) 0.067(3) Uiso 0.50 1 d P K 2 O3 O 0.5000 0.7500 -0.3750 0.139(6) Uiso 1 4 d S L 3 O4 O 0.2837(6) 1.1569(6) -0.3064(5) 0.086(5) Uiso 0.50 1 d P M 4 O5X O 0.9415(15) 1.1170(15) 0.0679(12) 0.132(12) Uiso 0.25 1 d P N 6 O5Y O 0.9098(7) 1.1379(6) 0.0721(5) 0.109(4) Uiso 0.50 1 d P O 7 O6 O 0.5812(6) 0.9727(6) -0.5363(5) 0.106(4) Uiso 0.50 1 d P P 6 O7 O 0.8344(15) 0.5968(15) 0.0068(13) 0.142(12) Uiso 0.25 1 d P Q 7 O8 O 0.6463(6) 0.6164(6) -0.1442(5) 0.111(4) Uiso 0.50 1 d P R 8 O8X O 0.6658(14) 0.5989(13) -0.0927(12) 0.125(10) Uiso 0.25 1 d P S 9 O9 O 0.5412(6) 0.9339(6) -0.4651(5) 0.103(4) Uiso 0.50 1 d P T 9 O10 O 0.4535(7) 0.9059(7) -0.3605(6) 0.131(6) Uiso 0.50 1 d P U 10 O11 O 0.3317(6) 0.6829(6) -0.3004(5) 0.111(4) Uiso 0.50 1 d P V 11 O11X O 0.3792(6) 0.6531(6) -0.2966(5) 0.105(4) Uiso 0.50 1 d P W 12 O14 O 0.4098(8) 0.7793(8) -0.4029(6) 0.138(6) Uiso 0.50 1 d P X 14 O15 O 0.4429(8) 0.9620(9) -0.2707(7) 0.161(7) Uiso 0.50 1 d P Y 15 O16 O 0.5975(12) 0.5865(12) -0.1546(10) 0.114(9) Uiso 0.25 1 d P Z 16 O17 O 0.7393(6) 0.9739(5) -0.4625(4) 0.090(4) Uiso 0.50 1 d P A 17 O18 O 0.9530(18) 0.9321(18) -0.3868(15) 0.164(15) Uiso 0.25 1 d P B 18 O19 O 0.5845(10) 0.9429(10) -0.4894(9) 0.093(7) Uiso 0.25 1 d P C 19 O20 O 0.5460(19) 1.028(2) -0.5332(16) 0.177(17) Uiso 0.25 1 d P D 20 O20X O 0.5053(15) 0.9917(14) -0.5376(12) 0.131(11) Uiso 0.25 1 d P E 21 O21 O 0.4068(13) 0.7467(14) -0.4179(11) 0.114(10) Uiso 0.25 1 d P F 21 O22 O 1.0068(7) 0.9153(7) -0.4258(6) 0.103(6) Uiso 0.50 1 d P G 22 O23 O 0.6754(6) 0.9263(6) -0.5369(5) 0.106(4) Uiso 0.50 1 d P H 23 O24 O 0.4927(16) 0.9117(16) -0.4347(14) 0.152(14) Uiso 0.25 1 d P I 24 O25 O 0.8951(13) 0.9521(13) -0.4438(11) 0.089(10) Uiso 0.25 1 d P J 25 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0364(3) 0.0292(2) 0.0202(2) 0.000 0.000 -0.00896(18) Pd2 0.02288(16) 0.03181(18) 0.02096(16) 0.00407(11) -0.00191(10) -0.00521(11) N1A 0.0337(19) 0.0320(18) 0.0261(17) 0.0030(14) -0.0027(14) -0.0046(14) C1A 0.035(2) 0.038(2) 0.032(2) 0.0044(18) -0.0092(18) 0.0009(18) C2A 0.042(3) 0.031(2) 0.038(2) 0.0051(18) -0.011(2) 0.0009(18) C3A 0.037(2) 0.031(2) 0.029(2) 0.0007(17) -0.0049(17) -0.0005(17) C4A 0.044(2) 0.030(2) 0.025(2) 0.0050(16) -0.0077(18) -0.0024(18) C5A 0.045(3) 0.028(2) 0.027(2) 0.0045(16) -0.0046(18) -0.0029(18) N2A 0.0347(18) 0.0259(17) 0.0255(16) 0.0006(13) 0.0017(14) -0.0046(14) C6A 0.044(2) 0.027(2) 0.028(2) 0.0029(16) -0.0030(18) -0.0049(18) C7A 0.044(2) 0.0243(19) 0.028(2) 0.0006(16) -0.0025(18) -0.0046(17) C8A 0.038(2) 0.028(2) 0.028(2) 0.0011(16) -0.0013(17) -0.0007(17) C9A 0.050(3) 0.024(2) 0.036(2) 0.0003(17) -0.009(2) 0.0006(18) C10A 0.045(3) 0.023(2) 0.039(2) -0.0024(17) -0.005(2) -0.0022(18) N3A 0.041(2) 0.0247(17) 0.0264(17) -0.0025(13) -0.0023(15) 0.0035(14) C11A 0.051(3) 0.029(2) 0.039(2) -0.0026(19) -0.018(2) 0.003(2) C12A 0.061(3) 0.027(2) 0.046(3) -0.001(2) -0.021(2) 0.001(2) C13A 0.055(3) 0.026(2) 0.034(2) 0.0007(17) -0.008(2) 0.0051(19) C14A 0.073(4) 0.031(2) 0.027(2) -0.0036(18) -0.015(2) 0.009(2) C15A 0.064(3) 0.028(2) 0.028(2) -0.0034(17) -0.011(2) 0.004(2) N16A 0.039(2) 0.0291(18) 0.0270(17) 0.0001(14) -0.0046(15) 0.0011(15) C16A 0.043(2) 0.028(2) 0.029(2) -0.0005(16) -0.0045(18) 0.0030(18) N17A 0.046(2) 0.0268(18) 0.0319(19) -0.0007(15) -0.0056(16) 0.0030(16) C17A 0.038(2) 0.027(2) 0.027(2) 0.0009(16) 0.0003(17) 0.0007(17) N18A 0.054(2) 0.0270(18) 0.036(2) 0.0014(15) -0.0100(18) 0.0042(17) C18A 0.050(3) 0.027(2) 0.032(2) 0.0002(17) -0.0045(19) 0.0061(19) N1X 0.051(3) 0.050(2) 0.029(2) -0.0025(17) 0.0067(17) -0.019(2) N2X 0.033(2) 0.053(3) 0.034(2) 0.0063(18) 0.0052(16) -0.0063(18) N3X 0.037(2) 0.039(2) 0.032(2) 0.0007(16) -0.0032(16) -0.0096(16) _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 Pd1 N2A 2.035(4) . ? Pd1 N2A 2.035(4) 6_564 ? Pd1 N1X 2.059(4) 6_564 ? Pd1 N1X 2.059(4) . ? Pd2 N1A 2.031(4) . ? Pd2 N3A 2.034(4) 12_766 ? Pd2 N2X 2.054(4) . ? Pd2 N3X 2.061(4) . ? N1A C1A 1.338(6) . ? N1A C5A 1.352(6) . ? C1A C2A 1.378(7) . ? C2A C3A 1.393(6) . ? C3A C4A 1.388(6) . ? C3A C16A 1.484(6) . ? C4A C5A 1.383(6) . ? N2A C6A 1.342(6) . ? N2A C10A 1.347(6) . ? C6A C7A 1.379(6) . ? C7A C8A 1.389(6) . ? C8A C9A 1.384(6) . ? C8A C17A 1.477(6) . ? C9A C10A 1.388(7) . ? N3A C11A 1.344(6) . ? N3A C15A 1.345(6) . ? N3A Pd2 2.034(4) 15_565 ? C11A C12A 1.398(7) . ? C12A C13A 1.380(7) . ? C13A C14A 1.383(7) . ? C13A C18A 1.484(6) . ? C14A C15A 1.378(7) . ? N16A C17A 1.338(6) . ? N16A C16A 1.345(6) . ? C16A N18A 1.332(6) . ? N17A C18A 1.332(6) . ? N17A C17A 1.336(6) . ? N18A C18A 1.341(6) . ? N1X C1X 1.486(8) . ? N1X C2X 1.493(7) . ? N1X C3X 1.500(8) . ? N2X C4X 1.384(12) . ? N2X C6X 1.417(10) . ? N2X C5X 1.462(13) . ? N2X C4Y 1.572(15) . ? N2X C5Y 1.582(11) . ? N2X C6Y 1.644(13) . ? N3X C8X 1.407(10) . ? N3X C7Y 1.453(12) . ? N3X C9X 1.453(10) . ? N3X C9Y 1.483(13) . ? N3X C7X 1.570(9) . ? N3X C8Y 1.611(15) . ? C3X C3X 1.514(13) 6_564 ? C5X C6X 1.872(17) . ? C6X C7X 1.500(13) . ? C6Y C7Y 1.439(17) . ? C1T C11T 0.99(3) 15_565 ? C1T C2T 1.3822 . ? C1T C6T 1.4090 . ? C1T C12T 1.52(3) 15_565 ? C2T C12T 1.19(3) 15_565 ? C2T C3T 1.3945 . ? C2T C17T 1.79(3) 12_766 ? C2T C16T 1.81(3) 12_766 ? C2T C11T 1.96(2) 15_565 ? C3T C17T 0.56(3) 12_766 ? C3T C4T 1.3796 . ? C3T C16T 1.60(3) 12_766 ? C3T C18T 1.75(2) 12_766 ? C4T C18T 0.64(3) 12_766 ? C4T C17T 1.20(2) 12_766 ? C4T C5T 1.4139 . ? C4T C7T 1.88(3) 12_766 ? C5T C6T 1.4108 . ? C5T C10T 1.4746 . ? C5T C18T 1.71(2) 12_766 ? C5T C7T 2.01(3) 12_766 ? C6T C7T 1.4698 . ? C6T C11T 1.79(3) 15_565 ? C7T C18T 1.4146 . ? C7T C8T 1.4148 . ? C7T C4T 1.88(2) 15_565 ? C7T C5T 2.01(3) 15_565 ? C8T C15T 1.4080 . ? C8T C9T 1.4685 . ? C8T C14T 1.89(2) 6_564 ? C9T C10T 1.4123 . ? C9T C14T 1.4147 . ? C10T C11T 1.4125 . ? C11T C1T 0.987(19) 12_766 ? C11T C12T 1.3747 . ? C11T C6T 1.79(4) 12_766 ? C11T C2T 1.96(3) 12_766 ? C12T C2T 1.19(4) 12_766 ? C12T C13T 1.3933 . ? C12T C1T 1.52(2) 12_766 ? C12T C16T 1.56(4) 6_564 ? C13T C16T 1.06(3) 6_564 ? C13T C15T 1.16(4) 6_564 ? C13T C14T 1.3800 . ? C14T C15T 0.99(3) 6_564 ? C14T C8T 1.89(2) 6_564 ? C15T C14T 0.99(3) 6_564 ? C15T C13T 1.16(3) 6_564 ? C15T C16T 1.3829 . ? C16T C13T 1.06(4) 6_564 ? C16T C17T 1.3906 . ? C16T C12T 1.56(3) 6_564 ? C16T C3T 1.60(4) 15_565 ? C16T C2T 1.81(4) 15_565 ? C17T C3T 0.56(3) 15_565 ? C17T C4T 1.20(3) 15_565 ? C17T C18T 1.3787 . ? C17T C2T 1.79(4) 15_565 ? C18T C4T 0.64(3) 15_565 ? C18T C5T 1.71(3) 15_565 ? C18T C3T 1.75(3) 15_565 ? N1N O12N 1.240(8) . ? N1N O13N 1.241(8) . ? N1N O11N 1.259(9) . ? N1M O11M 1.231(17) . ? N1M O12M 1.255(17) . ? N1M O13M 1.255(18) . ? N2N O23N 1.192(14) . ? N2N O21N 1.214(15) . ? N2N O22N 1.302(15) . ? N3N O33N 1.24(2) . ? N3N O32N 1.36(3) . ? N3N O31N 1.55(3) . ? N4N O41N 1.225(13) . ? N4N O42N 1.248(14) . ? N4N O43N 1.276(15) . ? N4M O41M 1.198(14) . ? N4M O42M 1.283(15) . ? N4M O43M 1.292(17) 15_564 ? O43M N4M 1.292(17) 12_765 ? C10G C11G 1.5501 . ? C11G C12G 1.4173 . ? C11G C15G 1.4327 . ? C11G Mn1G 2.1039 . ? C12G C13G 1.4402 . ? C12G Mn1G 2.0887 . ? C13G C14G 1.4174 . ? C13G O17G 1.88(7) 15_565 ? C13G Mn1G 2.1138 . ? C14G O17G 0.86(8) 15_565 ? C14G O18G 0.86(2) 6_564 ? C14G C17G 1.44(6) 15_565 ? C14G C15G 1.4446 . ? C14G C18G 1.48(7) 6_564 ? C14G Mn1G 2.1064 . ? C15G C15G 1.84(7) 6_564 ? C15G O18G 1.91(5) 6_564 ? C15G C18G 1.92(5) 6_564 ? C15G Mn1G 2.1089 . ? Mn1G C17G 1.63(3) . ? Mn1G C18G 1.76(4) . ? Mn1G C16G 1.89(2) . ? C16G O16G 1.2144 . ? C17G O17G 1.1914 . ? C17G O18G 1.25(6) 15_565 ? C17G C14G 1.44(4) 12_766 ? C17G C18G 1.70(5) 15_565 ? O17G O18G 0.13(5) 15_565 ? O17G C14G 0.86(5) 12_766 ? O17G C18G 1.27(8) 15_565 ? O17G C13G 1.88(6) 12_766 ? C18G O18G 1.1524 . ? C18G O17G 1.27(3) 12_766 ? C18G C14G 1.48(3) 6_564 ? C18G C17G 1.70(5) 12_766 ? C18G C15G 1.92(6) 6_564 ? O18G O17G 0.13(5) 12_766 ? O18G C14G 0.86(7) 6_564 ? O18G C17G 1.25(7) 12_766 ? O18G C15G 1.91(7) 6_564 ? 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 N2A Pd1 N2A 84.4(2) . 6_564 ? N2A Pd1 N1X 178.75(17) . 6_564 ? N2A Pd1 N1X 94.98(17) 6_564 6_564 ? N2A Pd1 N1X 94.98(17) . . ? N2A Pd1 N1X 178.75(17) 6_564 . ? N1X Pd1 N1X 85.7(3) 6_564 . ? N1A Pd2 N3A 84.89(16) . 12_766 ? N1A Pd2 N2X 94.39(17) . . ? N3A Pd2 N2X 178.18(17) 12_766 . ? N1A Pd2 N3X 179.11(15) . . ? N3A Pd2 N3X 94.76(16) 12_766 . ? N2X Pd2 N3X 85.93(17) . . ? C1A N1A C5A 119.2(4) . . ? C1A N1A Pd2 120.5(3) . . ? C5A N1A Pd2 119.7(3) . . ? N1A C1A C2A 122.1(4) . . ? C1A C2A C3A 119.1(4) . . ? C4A C3A C2A 118.9(4) . . ? C4A C3A C16A 120.5(4) . . ? C2A C3A C16A 120.6(4) . . ? C5A C4A C3A 118.9(4) . . ? N1A C5A C4A 121.7(4) . . ? C6A N2A C10A 118.6(4) . . ? C6A N2A Pd1 120.0(3) . . ? C10A N2A Pd1 121.1(3) . . ? N2A C6A C7A 122.5(4) . . ? C6A C7A C8A 118.9(4) . . ? C9A C8A C7A 119.0(4) . . ? C9A C8A C17A 120.4(4) . . ? C7A C8A C17A 120.6(4) . . ? C8A C9A C10A 118.9(4) . . ? N2A C10A C9A 122.0(4) . . ? C11A N3A C15A 119.0(4) . . ? C11A N3A Pd2 121.2(3) . 15_565 ? C15A N3A Pd2 119.0(3) . 15_565 ? N3A C11A C12A 121.6(4) . . ? C13A C12A C11A 118.8(4) . . ? C12A C13A C14A 119.1(4) . . ? C12A C13A C18A 121.1(4) . . ? C14A C13A C18A 119.8(4) . . ? C15A C14A C13A 119.4(4) . . ? N3A C15A C14A 122.0(4) . . ? C17A N16A C16A 114.9(4) . . ? N18A C16A N16A 125.0(4) . . ? N18A C16A C3A 118.0(4) . . ? N16A C16A C3A 117.0(4) . . ? C18A N17A C17A 115.0(4) . . ? N17A C17A N16A 125.0(4) . . ? N17A C17A C8A 117.5(4) . . ? N16A C17A C8A 117.5(4) . . ? C16A N18A C18A 114.7(4) . . ? N17A C18A N18A 125.4(4) . . ? N17A C18A C13A 116.6(4) . . ? N18A C18A C13A 118.0(4) . . ? C1X N1X C2X 108.6(5) . . ? C1X N1X C3X 110.5(5) . . ? C2X N1X C3X 108.2(4) . . ? C1X N1X Pd1 110.0(4) . . ? C2X N1X Pd1 112.9(3) . . ? C3X N1X Pd1 106.7(4) . . ? C4X N2X C6X 121.0(7) . . ? C4X N2X C5X 118.9(8) . . ? C6X N2X C5X 81.1(8) . . ? C4X N2X C4Y 13.5(7) . . ? C6X N2X C4Y 114.5(7) . . ? C5X N2X C4Y 131.6(8) . . ? C4X N2X C5Y 92.0(7) . . ? C6X N2X C5Y 109.0(6) . . ? C5X N2X C5Y 31.2(6) . . ? C4Y N2X C5Y 105.4(7) . . ? C4X N2X C6Y 103.9(7) . . ? C6X N2X C6Y 25.8(5) . . ? C5X N2X C6Y 106.7(8) . . ? C4Y N2X C6Y 94.0(8) . . ? C5Y N2X C6Y 132.4(7) . . ? C4X N2X Pd2 113.8(5) . . ? C6X N2X Pd2 108.1(4) . . ? C5X N2X Pd2 109.5(6) . . ? C4Y N2X Pd2 108.0(6) . . ? C5Y N2X Pd2 111.9(4) . . ? C6Y N2X Pd2 102.2(5) . . ? C8X N3X C7Y 79.4(7) . . ? C8X N3X C9X 114.9(7) . . ? C7Y N3X C9X 126.4(7) . . ? C8X N3X C9Y 128.9(7) . . ? C7Y N3X C9Y 112.8(8) . . ? C9X N3X C9Y 18.6(6) . . ? C8X N3X C7X 110.6(6) . . ? C7Y N3X C7X 31.4(5) . . ? C9X N3X C7X 107.8(6) . . ? C9Y N3X C7X 90.1(7) . . ? C8X N3X C8Y 30.5(6) . . ? C7Y N3X C8Y 105.1(8) . . ? C9X N3X C8Y 86.3(7) . . ? C9Y N3X C8Y 102.8(8) . . ? C7X N3X C8Y 133.5(7) . . ? C8X N3X Pd2 108.6(4) . . ? C7Y N3X Pd2 110.3(5) . . ? C9X N3X Pd2 112.2(4) . . ? C9Y N3X Pd2 112.0(5) . . ? C7X N3X Pd2 101.9(4) . . ? C8Y N3X Pd2 113.5(6) . . ? N1X C3X C3X 108.8(4) . 6_564 ? N2X C5X C6X 48.4(5) . . ? N2X C6X C7X 105.7(7) . . ? N2X C6X C5X 50.5(6) . . ? C7X C6X C5X 147.1(8) . . ? C6X C7X N3X 110.0(7) . . ? C7Y C6Y N2X 113.4(9) . . ? C6Y C7Y N3X 105.9(10) . . ? C11T C1T C2T 110.6(14) 15_565 . ? C11T C1T C6T 95.3(11) 15_565 . ? C2T C1T C6T 121.5 . . ? C11T C1T C12T 62.3(17) 15_565 15_565 ? C2T C1T C12T 48.3(11) . 15_565 ? C6T C1T C12T 124.4(9) . 15_565 ? C12T C2T C1T 71.9(11) 15_565 . ? C12T C2T C3T 114.7(13) 15_565 . ? C1T C2T C3T 119.8 . . ? C12T C2T C17T 100.8(8) 15_565 12_766 ? C1T C2T C17T 114.6(7) . 12_766 ? C3T C2T C17T 14.2(9) . 12_766 ? C12T C2T C16T 58.2(9) 15_565 12_766 ? C1T C2T C16T 110.3(8) . 12_766 ? C3T C2T C16T 58.1(9) . 12_766 ? C17T C2T C16T 45.4(9) 12_766 12_766 ? C12T C2T C11T 43.8(7) 15_565 15_565 ? C1T C2T C11T 28.1(9) . 15_565 ? C3T C2T C11T 124.9(6) . 15_565 ? C17T C2T C11T 113.5(3) 12_766 15_565 ? C16T C2T C11T 89.6(3) 12_766 15_565 ? C17T C3T C4T 59(3) 12_766 . ? C17T C3T C2T 128(3) 12_766 . ? C4T C3T C2T 119.8 . . ? C17T C3T C16T 58(3) 12_766 12_766 ? C4T C3T C16T 103.7(9) . 12_766 ? C2T C3T C16T 74.1(11) . 12_766 ? C17T C3T C18T 40.8(19) 12_766 12_766 ? C4T C3T C18T 19.1(10) . 12_766 ? C2T C3T C18T 130.8(7) . 12_766 ? C16T C3T C18T 91.3(15) 12_766 12_766 ? C18T C4T C17T 92(3) 12_766 12_766 ? C18T C4T C3T 116(2) 12_766 . ? C17T C4T C3T 23.5(15) 12_766 . ? C18T C4T C5T 106.4(17) 12_766 . ? C17T C4T C5T 130.3(12) 12_766 . ? C3T C4T C5T 121.5 . . ? C18T C4T C7T 35.8(13) 12_766 12_766 ? C17T C4T C7T 102.5(18) 12_766 12_766 ? C3T C4T C7T 123.7(9) . 12_766 ? C5T C4T C7T 73.8(6) . 12_766 ? C6T C5T C4T 118.7 . . ? C6T C5T C10T 120.0 . . ? C4T C5T C10T 121.3 . . ? C6T C5T C18T 131.7(8) . 12_766 ? C4T C5T C18T 20.9(8) . 12_766 ? C10T C5T C18T 106.4(8) . 12_766 ? C6T C5T C7T 126.2(8) . 12_766 ? C4T C5T C7T 63.8(6) . 12_766 ? C10T C5T C7T 83.6(8) . 12_766 ? C18T C5T C7T 43.8(5) 12_766 12_766 ? C1T C6T C5T 118.7 . . ? C1T C6T C7T 121.3 . . ? C5T C6T C7T 120.0 . . ? C1T C6T C11T 33.2(7) . 15_565 ? C5T C6T C11T 128.5(8) . 15_565 ? C7T C6T C11T 103.2(7) . 15_565 ? C18T C7T C8T 118.4 . . ? C18T C7T C6T 121.4 . . ? C8T C7T C6T 120.2 . . ? C18T C7T C4T 15.3(8) . 15_565 ? C8T C7T C4T 113.5(8) . 15_565 ? C6T C7T C4T 123.9(9) . 15_565 ? C18T C7T C5T 56.5(7) . 15_565 ? C8T C7T C5T 109.2(7) . 15_565 ? C6T C7T C5T 102.2(9) . 15_565 ? C4T C7T C5T 42.4(5) 15_565 15_565 ? C15T C8T C7T 118.7 . . ? C15T C8T C9T 121.6 . . ? C7T C8T C9T 119.7 . . ? C15T C8T C14T 30.9(10) . 6_564 ? C7T C8T C14T 143.5(9) . 6_564 ? C9T C8T C14T 94.0(10) . 6_564 ? C10T C9T C14T 118.2 . . ? C10T C9T C8T 120.4 . . ? C14T C9T C8T 121.4 . . ? C9T C10T C11T 118.8 . . ? C9T C10T C5T 119.7 . . ? C11T C10T C5T 121.4 . . ? C1T C11T C12T 78.3(13) 12_766 . ? C1T C11T C10T 135.2(15) 12_766 . ? C12T C11T C10T 121.7 . . ? C1T C11T C6T 51.5(14) 12_766 12_766 ? C12T C11T C6T 109.1(9) . 12_766 ? C10T C11T C6T 83.7(6) . 12_766 ? C1T C11T C2T 41.3(12) 12_766 12_766 ? C12T C11T C2T 37.0(13) . 12_766 ? C10T C11T C2T 142.4(6) . 12_766 ? C6T C11T C2T 80.8(13) 12_766 12_766 ? C2T C12T C11T 99.2(18) 12_766 . ? C2T C12T C13T 122.7(14) 12_766 . ? C11T C12T C13T 119.7 . . ? C2T C12T C1T 59.8(18) 12_766 12_766 ? C11T C12T C1T 39.5(6) . 12_766 ? C13T C12T C1T 141.2(9) . 12_766 ? C2T C12T C16T 81.2(10) 12_766 6_564 ? C11T C12T C16T 130.1(9) . 6_564 ? C13T C12T C16T 41.8(7) . 6_564 ? C1T C12T C16T 117.5(12) 12_766 6_564 ? C16T C13T C15T 77(2) 6_564 6_564 ? C16T C13T C14T 121(2) 6_564 . ? C15T C13T C14T 44.9(13) 6_564 . ? C16T C13T C12T 77(2) 6_564 . ? C15T C13T C12T 121.5(5) 6_564 . ? C14T C13T C12T 119.9 . . ? C15T C14T C13T 55(2) 6_564 . ? C15T C14T C9T 119.2(4) 6_564 . ? C13T C14T C9T 121.7 . . ? C15T C14T C8T 46.8(10) 6_564 6_564 ? C13T C14T C8T 99.7(10) . 6_564 ? C9T C14T C8T 84.5(5) . 6_564 ? C14T C15T C13T 80(2) 6_564 6_564 ? C14T C15T C16T 127.1(17) 6_564 . ? C13T C15T C16T 48.5(18) 6_564 . ? C14T C15T C8T 102.3(14) 6_564 . ? C13T C15T C8T 158.1(5) 6_564 . ? C16T C15T C8T 121.6 . . ? C13T C16T C15T 54.5(16) 6_564 . ? C13T C16T C17T 159.4(9) 6_564 . ? C15T C16T C17T 119.6 . . ? C13T C16T C12T 61(2) 6_564 6_564 ? C15T C16T C12T 98.3(14) . 6_564 ? C17T C16T C12T 104.2(9) . 6_564 ? C13T C16T C3T 148(2) 6_564 15_565 ? C15T C16T C3T 134.2(10) . 15_565 ? C17T C16T C3T 19.9(11) . 15_565 ? C12T C16T C3T 87.5(6) 6_564 15_565 ? C13T C16T C2T 101.3(15) 6_564 15_565 ? C15T C16T C2T 129.8(8) . 15_565 ? C17T C16T C2T 66.4(10) . 15_565 ? C12T C16T C2T 40.7(6) 6_564 15_565 ? C3T C16T C2T 47.8(11) 15_565 15_565 ? C3T C17T C4T 97(5) 15_565 15_565 ? C3T C17T C18T 124(4) 15_565 . ? C4T C17T C18T 27.4(15) 15_565 . ? C3T C17T C16T 102(3) 15_565 . ? C4T C17T C16T 130.0(8) 15_565 . ? C18T C17T C16T 120.0 . . ? C3T C17T C2T 38.0(17) 15_565 15_565 ? C4T C17T C2T 105(2) 15_565 15_565 ? C18T C17T C2T 128.9(13) . 15_565 ? C16T C17T C2T 68.1(13) . 15_565 ? C4T C18T C17T 60(3) 15_565 . ? C4T C18T C7T 128.9(17) 15_565 . ? C17T C18T C7T 121.6 . . ? C4T C18T C5T 53(2) 15_565 15_565 ? C17T C18T C5T 99.9(9) . 15_565 ? C7T C18T C5T 79.7(6) . 15_565 ? C4T C18T C3T 45(2) 15_565 15_565 ? C17T C18T C3T 15.3(14) . 15_565 ? C7T C18T C3T 131.0(8) . 15_565 ? C5T C18T C3T 89.7(13) 15_565 15_565 ? O12N N1N O13N 122.2(7) . . ? O12N N1N O11N 116.0(7) . . ? O13N N1N O11N 121.1(7) . . ? O11M N1M O12M 121(2) . . ? O11M N1M O13M 110(2) . . ? O12M N1M O13M 128(2) . . ? O23N N2N O21N 126.9(13) . . ? O23N N2N O22N 112.0(11) . . ? O21N N2N O22N 121.1(12) . . ? O33N N3N O32N 117(2) . . ? O33N N3N O31N 153(2) . . ? O32N N3N O31N 89.1(17) . . ? O41N N4N O42N 120.0(13) . . ? O41N N4N O43N 124.0(14) . . ? O42N N4N O43N 115.5(14) . . ? O41M N4M O42M 118.8(15) . . ? O41M N4M O43M 114.4(14) . 15_564 ? O42M N4M O43M 126.7(15) . 15_564 ? C12G C11G C15G 111.2 . . ? C12G C11G C10G 120.8 . . ? C15G C11G C10G 127.7 . . ? C12G C11G Mn1G 69.7 . . ? C15G C11G Mn1G 70.3 . . ? C10G C11G Mn1G 122.2 . . ? C11G C12G C13G 107.0 . . ? C11G C12G Mn1G 70.8 . . ? C13G C12G Mn1G 70.9 . . ? C14G C13G C12G 106.8 . . ? C14G C13G O17G 26(2) . 15_565 ? C12G C13G O17G 121(2) . 15_565 ? C14G C13G Mn1G 70.1 . . ? C12G C13G Mn1G 69.0 . . ? O17G C13G Mn1G 95(2) 15_565 . ? O17G C14G O18G 9(5) 15_565 6_564 ? O17G C14G C13G 109(4) 15_565 . ? O18G C14G C13G 117(6) 6_564 . ? O17G C14G C17G 56(3) 15_565 15_565 ? O18G C14G C17G 60(7) 6_564 15_565 ? C13G C14G C17G 97(3) . 15_565 ? O17G C14G C15G 117(5) 15_565 . ? O18G C14G C15G 109(5) 6_564 . ? C13G C14G C15G 111.0 . . ? C17G C14G C15G 152(2) 15_565 . ? O17G C14G C18G 58(3) 15_565 6_564 ? O18G C14G C18G 51(4) 6_564 6_564 ? C13G C14G C18G 166(3) . 6_564 ? C17G C14G C18G 71(3) 15_565 6_564 ? C15G C14G C18G 82(3) . 6_564 ? O17G C14G Mn1G 172(5) 15_565 . ? O18G C14G Mn1G 171(7) 6_564 . ? C13G C14G Mn1G 70.7 . . ? C17G C14G Mn1G 116(4) 15_565 . ? C15G C14G Mn1G 70.1 . . ? C18G C14G Mn1G 121(3) 6_564 . ? C11G C15G C14G 103.8 . . ? C11G C15G C15G 120(2) . 6_564 ? C14G C15G C15G 122.8(7) . 6_564 ? C11G C15G O18G 118(3) . 6_564 ? C14G C15G O18G 25.1(18) . 6_564 ? C15G C15G O18G 120(3) 6_564 6_564 ? C11G C15G C18G 152(3) . 6_564 ? C14G C15G C18G 50(3) . 6_564 ? C15G C15G C18G 86(2) 6_564 6_564 ? O18G C15G C18G 35.0(9) 6_564 6_564 ? C11G C15G Mn1G 69.9 . . ? C14G C15G Mn1G 69.9 . . ? C15G C15G Mn1G 91.4(19) 6_564 . ? O18G C15G Mn1G 94.7(17) 6_564 . ? C18G C15G Mn1G 102.2(18) 6_564 . ? C17G Mn1G C18G 97.5(14) . . ? C17G Mn1G C16G 92.8(13) . . ? C18G Mn1G C16G 87.1(11) . . ? C17G Mn1G C12G 120.0(15) . . ? C18G Mn1G C12G 142.3(14) . . ? C16G Mn1G C12G 93.6(11) . . ? C17G Mn1G C11G 158.1(14) . . ? C18G Mn1G C11G 102.9(14) . . ? C16G Mn1G C11G 96.0(10) . . ? C12G Mn1G C11G 39.5 . . ? C17G Mn1G C14G 102.1(11) . . ? C18G Mn1G C14G 105.1(11) . . ? C16G Mn1G C14G 159.1(10) . . ? C12G Mn1G C14G 66.3 . . ? C11G Mn1G C14G 65.1 . . ? C17G Mn1G C15G 138.3(13) . . ? C18G Mn1G C15G 82.2(11) . . ? C16G Mn1G C15G 128.7(11) . . ? C12G Mn1G C15G 68.1 . . ? C11G Mn1G C15G 39.8 . . ? C14G Mn1G C15G 40.1 . . ? C17G Mn1G C13G 92.7(12) . . ? C18G Mn1G C13G 144.4(11) . . ? C16G Mn1G C13G 126.5(12) . . ? C12G Mn1G C13G 40.1 . . ? C11G Mn1G C13G 66.0 . . ? C14G Mn1G C13G 39.2 . . ? C15G Mn1G C13G 67.9 . . ? O16G C16G Mn1G 176.4(8) . . ? O17G C17G O18G 5(3) . 15_565 ? O17G C17G C14G 37(2) . 12_766 ? O18G C17G C14G 36(3) 15_565 12_766 ? O17G C17G Mn1G 175.1(7) . . ? O18G C17G Mn1G 170(3) 15_565 . ? C14G C17G Mn1G 143(3) 12_766 . ? O17G C17G C18G 48(3) . 15_565 ? O18G C17G C18G 42.6(14) 15_565 15_565 ? C14G C17G C18G 55(3) 12_766 15_565 ? Mn1G C17G C18G 127(3) . 15_565 ? O18G O17G C14G 87(10) 15_565 12_766 ? O18G O17G C17G 115(10) 15_565 . ? C14G O17G C17G 88(2) 12_766 . ? O18G O17G C18G 28(10) 15_565 15_565 ? C14G O17G C18G 86(4) 12_766 15_565 ? C17G O17G C18G 88(4) . 15_565 ? O18G O17G C13G 129(10) 15_565 12_766 ? C14G O17G C13G 46(3) 12_766 12_766 ? C17G O17G C13G 84.9(11) . 12_766 ? C18G O17G C13G 131(3) 15_565 12_766 ? O18G C18G O17G 3(3) . 12_766 ? O18G C18G C14G 35(3) . 6_564 ? O17G C18G C14G 35.3(19) 12_766 6_564 ? O18G C18G C17G 47.3(18) . 12_766 ? O17G C18G C17G 44.3(15) 12_766 12_766 ? C14G C18G C17G 53(2) 6_564 12_766 ? O18G C18G Mn1G 168.6(8) . . ? O17G C18G Mn1G 168(4) 12_766 . ? C14G C18G Mn1G 133(3) 6_564 . ? C17G C18G Mn1G 128(3) 12_766 . ? O18G C18G C15G 72(2) . 6_564 ? O17G C18G C15G 74.0(17) 12_766 6_564 ? C14G C18G C15G 48(2) 6_564 6_564 ? C17G C18G C15G 101.0(11) 12_766 6_564 ? Mn1G C18G C15G 100.6(19) . 6_564 ? O17G O18G C14G 84(10) 12_766 6_564 ? O17G O18G C18G 149(10) 12_766 . ? C14G O18G C18G 94(3) 6_564 . ? O17G O18G C17G 59(10) 12_766 12_766 ? C14G O18G C17G 84(6) 6_564 12_766 ? C18G O18G C17G 90.1(12) . 12_766 ? O17G O18G C15G 123(10) 12_766 6_564 ? C14G O18G C15G 45(4) 6_564 6_564 ? C18G O18G C15G 72.8(19) . 6_564 ? C17G O18G C15G 123(4) 12_766 6_564 ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 28.81 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 1.345 _refine_diff_density_min -0.886 _refine_diff_density_rms 0.142