# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2006 data_global _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' _publ_contact_author_name ' Michaele J. Hardie' _publ_contact_author_address ; School of Chemistry University of Leeds Woodhouse Lane Leeds LS2 9JT UNITED KINGDOM ; _publ_contact_author_email ' m.j.hardie@leeds.ac.uk ' _publ_contact_author_fax ' 44 - 113 - 343 6565' loop_ _publ_author_name _publ_author_address ' Christopher J. Sumby ' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; ' Michael J. Carr ' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; ' Andreas Franken ' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; ' John D. Kennedy' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; ' Colin A. Kilner' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; ' Michaele J. Hardie ' ; School of Chemistry University of Leeds Leeds LS2 9JT UK ; _publ_section_title 'Crystal packing motifs of [Ag4L4]4+ tetrahedra' # Attachment 'B609356F_combined.cif' data_Complex_(NEt4)_2 _database_code_depnum_ccdc_archive 'CCDC 616830' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tetraethyleneammonium 1-phenyl-1-monocarba-6-iodo-undecaborane ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H33 B9 I N' _chemical_formula_weight 451.61 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1510(2) _cell_length_b 14.8907(3) _cell_length_c 17.1566(4) _cell_angle_alpha 90 _cell_angle_beta 104.5760(8) _cell_angle_gamma 90 _cell_volume 2262.60(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description fragment _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 1.415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5814 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_probe ? _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Fine-focus Sealed tube' _diffrn_radiation_collimation ? _diffrn_radiation_polarisn_norm ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area-detector diffractometer' _diffrn_radiation_detector 'CCD plate' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18685 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 26 _reflns_number_total 4419 _reflns_number_gt 4017 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1996)' _computing_data_reduction 'DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1999)' _computing_molecular_graphics 'X-Seed (Barbour)' _computing_publication_material ? _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^)+(0.0382P)^2^+2.1210P] 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 noref _refine_ls_extinction_method None _refine_ls_extinction_coef ? _refine_ls_number_reflns 4419 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0356 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0839 _refine_ls_wR_factor_gt 0.0809 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 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 I6 I 0.142748(19) 0.470768(12) 0.199482(11) 0.04143(9) Uani 1 1 d . . . N20 N 0.1626(2) 0.24244(13) 0.44810(11) 0.0267(4) Uani 1 1 d . . . C16 C 0.6715(3) 0.23317(17) 0.42951(15) 0.0302(5) Uani 1 1 d . . . H16 H 0.6535 0.2045 0.3785 0.036 Uiso 1 1 calc . . . B2 B 0.4714(3) 0.35684(18) 0.28046(16) 0.0268(5) Uani 1 1 d . . . H2 H 0.4015 0.2945 0.277 0.032 Uiso 1 1 calc . . . C1 C 0.6045(3) 0.38069(15) 0.35924(14) 0.0274(5) Uani 1 1 d . . . C27 C 0.0396(3) 0.20920(17) 0.37713(15) 0.0326(5) Uani 1 1 d . . . H27A H -0.0513 0.2468 0.3727 0.039 Uiso 1 1 calc . . . H27B H 0.0129 0.147 0.3886 0.039 Uiso 1 1 calc . . . C28 C 0.0793(4) 0.2099(2) 0.29622(16) 0.0433(7) Uani 1 1 d . . . H28A H -0.0068 0.1876 0.2544 0.052 Uiso 1 1 calc . . . H28B H 0.167 0.1712 0.299 0.052 Uiso 1 1 calc . . . H28C H 0.1031 0.2714 0.2831 0.052 Uiso 1 1 calc . . . C23 C 0.3041(3) 0.18520(18) 0.46006(17) 0.0350(6) Uani 1 1 d . . . H23A H 0.3437 0.191 0.4117 0.042 Uiso 1 1 calc . . . H23B H 0.3816 0.2095 0.5063 0.042 Uiso 1 1 calc . . . B5 B 0.6703(3) 0.37248(19) 0.28056(16) 0.0288(6) Uani 1 1 d . . . H5 H 0.7593 0.3221 0.2772 0.035 Uiso 1 1 calc . . . C14 C 0.7431(3) 0.2234(2) 0.57430(17) 0.0449(7) Uani 1 1 d . . . H14 H 0.7754 0.1889 0.6221 0.054 Uiso 1 1 calc . . . C22 C 0.0835(3) 0.40639(18) 0.42186(18) 0.0419(7) Uani 1 1 d . . . H22A H 0.1228 0.4656 0.4127 0.05 Uiso 1 1 calc . . . H22B H 0.0447 0.4084 0.4701 0.05 Uiso 1 1 calc . . . H22C H 0.0018 0.3896 0.3752 0.05 Uiso 1 1 calc . . . C12 C 0.6759(3) 0.3655(2) 0.50937(16) 0.0410(6) Uani 1 1 d . . . H12 H 0.6616 0.4283 0.5133 0.049 Uiso 1 1 calc . . . C21 C 0.2087(3) 0.33780(17) 0.43350(17) 0.0347(6) Uani 1 1 d . . . H21A H 0.2915 0.3565 0.4798 0.042 Uiso 1 1 calc . . . H21B H 0.2491 0.338 0.3851 0.042 Uiso 1 1 calc . . . C25 C 0.0966(3) 0.23792(18) 0.52084(15) 0.0329(5) Uani 1 1 d . . . H25A H 0.0016 0.2729 0.5088 0.039 Uiso 1 1 calc . . . H25B H 0.0704 0.1746 0.5288 0.039 Uiso 1 1 calc . . . B7 B 0.5350(4) 0.5450(2) 0.2793(2) 0.0375(7) Uani 1 1 d . . . H7 H 0.5266 0.618 0.2933 0.045 Uiso 1 1 calc . . . C11 C 0.6514(3) 0.32544(17) 0.43372(14) 0.0293(5) Uani 1 1 d . . . C15 C 0.7179(3) 0.1825(2) 0.49952(17) 0.0392(6) Uani 1 1 d . . . H15 H 0.7324 0.1196 0.4961 0.047 Uiso 1 1 calc . . . C26 C 0.1977(4) 0.2723(2) 0.59881(16) 0.0429(7) Uani 1 1 d . . . H26A H 0.1453 0.2671 0.6419 0.051 Uiso 1 1 calc . . . H26B H 0.2227 0.3354 0.5923 0.051 Uiso 1 1 calc . . . H26C H 0.2908 0.2367 0.6127 0.051 Uiso 1 1 calc . . . C24 C 0.2824(4) 0.08624(19) 0.47495(18) 0.0428(7) Uani 1 1 d . . . H24A H 0.379 0.0548 0.4822 0.051 Uiso 1 1 calc . . . H24B H 0.2086 0.0607 0.4287 0.051 Uiso 1 1 calc . . . H24C H 0.2457 0.0793 0.5236 0.051 Uiso 1 1 calc . . . B9 B 0.5229(3) 0.3996(2) 0.19227(17) 0.0317(6) Uani 1 1 d . . . H9 H 0.505 0.357 0.1369 0.038 Uiso 1 1 calc . . . B4 B 0.6793(4) 0.47480(19) 0.34230(19) 0.0336(6) Uani 1 1 d . . . H4 H 0.7753 0.5058 0.3881 0.04 Uiso 1 1 calc . . . B3 B 0.4805(4) 0.45972(19) 0.34258(19) 0.0331(6) Uani 1 1 d . . . H3 H 0.4176 0.4787 0.3883 0.04 Uiso 1 1 calc . . . C13 C 0.7209(4) 0.3144(2) 0.57885(17) 0.0487(8) Uani 1 1 d . . . H13 H 0.7366 0.3425 0.63 0.058 Uiso 1 1 calc . . . B6 B 0.3912(3) 0.46140(18) 0.23599(19) 0.0316(6) Uani 1 1 d . . . B8 B 0.6706(4) 0.4828(2) 0.2359(2) 0.0374(7) Uani 1 1 d . . . H8 H 0.7712 0.5066 0.2156 0.045 Uiso 1 1 calc . . . B10 B 0.4956(4) 0.5119(2) 0.1807(2) 0.0408(7) Uani 1 1 d . . . H10 H 0.4607 0.5528 0.1242 0.049 Uiso 1 1 calc . . . 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 I6 0.03129(12) 0.04140(13) 0.04838(14) 0.00454(7) 0.00400(9) 0.01131(7) N20 0.0224(10) 0.0298(10) 0.0267(10) 0.0004(8) 0.0040(8) -0.0017(8) C16 0.0258(12) 0.0328(12) 0.0303(12) 0.0013(10) 0.0039(10) -0.0037(10) B2 0.0273(13) 0.0249(12) 0.0268(13) -0.0013(10) 0.0044(11) 0.0025(10) C1 0.0281(12) 0.0253(11) 0.0274(12) -0.0038(9) 0.0042(10) -0.0005(9) C27 0.0302(13) 0.0347(13) 0.0289(12) -0.0020(10) -0.0002(10) -0.0038(10) C28 0.0560(18) 0.0429(15) 0.0294(13) -0.0029(11) 0.0074(12) -0.0040(13) C23 0.0265(13) 0.0406(14) 0.0374(14) 0.0040(11) 0.0071(10) 0.0055(11) B5 0.0255(13) 0.0321(14) 0.0279(13) 0.0000(11) 0.0050(11) 0.0014(11) C14 0.0311(14) 0.068(2) 0.0343(14) 0.0188(14) 0.0062(11) -0.0025(13) C22 0.0451(16) 0.0323(13) 0.0434(16) 0.0021(11) 0.0022(13) 0.0008(12) C12 0.0448(16) 0.0447(15) 0.0312(13) -0.0063(12) 0.0052(12) 0.0035(13) C21 0.0333(14) 0.0303(12) 0.0381(14) 0.0009(11) 0.0043(11) -0.0073(10) C25 0.0329(13) 0.0364(13) 0.0307(13) -0.0019(10) 0.0104(10) -0.0023(11) B7 0.0365(17) 0.0282(14) 0.0444(17) 0.0010(12) 0.0039(13) -0.0013(12) C11 0.0239(12) 0.0355(13) 0.0272(12) -0.0008(10) 0.0043(9) -0.0021(10) C15 0.0295(13) 0.0420(15) 0.0440(16) 0.0126(12) 0.0053(11) -0.0061(11) C26 0.0525(18) 0.0437(15) 0.0298(14) -0.0029(11) 0.0053(12) 0.0010(13) C24 0.0471(17) 0.0381(14) 0.0415(15) 0.0026(12) 0.0082(13) 0.0110(12) B9 0.0301(14) 0.0354(15) 0.0286(14) 0.0020(11) 0.0056(11) 0.0047(12) B4 0.0328(16) 0.0307(14) 0.0352(16) -0.0002(11) 0.0043(12) -0.0034(11) B3 0.0359(16) 0.0279(14) 0.0339(15) -0.0046(11) 0.0056(12) 0.0018(11) C13 0.0456(17) 0.072(2) 0.0278(14) -0.0025(14) 0.0084(12) 0.0018(15) B6 0.0287(15) 0.0284(14) 0.0354(15) 0.0031(11) 0.0038(12) 0.0047(11) B8 0.0341(16) 0.0388(16) 0.0388(17) 0.0088(13) 0.0084(13) -0.0009(12) B10 0.0410(18) 0.0374(16) 0.0421(18) 0.0094(14) 0.0069(14) 0.0031(14) _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 I6 B6 2.205(3) . ? N20 C27 1.518(3) . ? N20 C25 1.519(3) . ? N20 C21 1.520(3) . ? N20 C23 1.520(3) . ? C16 C11 1.390(4) . ? C16 C15 1.391(4) . ? B2 C1 1.615(3) . ? B2 B6 1.806(4) . ? B2 B9 1.810(4) . ? B2 B5 1.834(4) . ? B2 B3 1.856(4) . ? C1 C11 1.489(3) . ? C1 B3 1.609(4) . ? C1 B5 1.615(4) . ? C1 B4 1.618(4) . ? C27 C28 1.520(4) . ? C23 C24 1.517(4) . ? B5 B9 1.802(4) . ? B5 B8 1.814(4) . ? B5 B4 1.846(4) . ? C14 C13 1.375(5) . ? C14 C15 1.386(4) . ? C22 C21 1.510(4) . ? C12 C13 1.386(4) . ? C12 C11 1.394(4) . ? C25 C26 1.512(4) . ? B7 B10 1.712(5) . ? B7 B4 1.813(4) . ? B7 B3 1.820(5) . ? B7 B6 1.829(4) . ? B7 B8 1.849(5) . ? B9 B10 1.695(4) . ? B9 B6 1.821(4) . ? B9 B8 1.847(4) . ? B4 B8 1.811(5) . ? B4 B3 1.834(5) . ? B3 B6 1.806(4) . ? B6 B10 1.684(5) . ? B8 B10 1.699(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C27 N20 C25 106.04(18) . . ? C27 N20 C21 110.67(18) . . ? C25 N20 C21 111.17(19) . . ? C27 N20 C23 111.09(19) . . ? C25 N20 C23 111.46(19) . . ? C21 N20 C23 106.49(19) . . ? C11 C16 C15 120.4(3) . . ? C1 B2 B6 107.74(19) . . ? C1 B2 B9 108.8(2) . . ? B6 B2 B9 60.47(16) . . ? C1 B2 B5 55.42(15) . . ? B6 B2 B5 100.88(19) . . ? B9 B2 B5 59.28(15) . . ? C1 B2 B3 54.71(15) . . ? B6 B2 B3 59.06(16) . . ? B9 B2 B3 101.88(19) . . ? B5 B2 B3 89.63(18) . . ? C11 C1 B3 126.5(2) . . ? C11 C1 B2 126.2(2) . . ? B3 C1 B2 70.30(17) . . ? C11 C1 B5 126.0(2) . . ? B3 C1 B5 107.5(2) . . ? B2 C1 B5 69.20(17) . . ? C11 C1 B4 126.1(2) . . ? B3 C1 B4 69.27(19) . . ? B2 C1 B4 107.7(2) . . ? B5 C1 B4 69.62(18) . . ? N20 C27 C28 115.5(2) . . ? C24 C23 N20 115.1(2) . . ? C1 B5 B9 109.1(2) . . ? C1 B5 B8 109.0(2) . . ? B9 B5 B8 61.44(17) . . ? C1 B5 B2 55.38(15) . . ? B9 B5 B2 59.70(15) . . ? B8 B5 B2 102.82(19) . . ? C1 B5 B4 55.26(15) . . ? B9 B5 B4 102.30(19) . . ? B8 B5 B4 59.33(17) . . ? B2 B5 B4 90.37(18) . . ? C13 C14 C15 119.5(3) . . ? C13 C12 C11 120.6(3) . . ? C22 C21 N20 114.9(2) . . ? C26 C25 N20 115.5(2) . . ? B10 B7 B4 111.3(2) . . ? B10 B7 B3 111.6(2) . . ? B4 B7 B3 60.64(17) . . ? B10 B7 B6 56.69(18) . . ? B4 B7 B6 101.01(19) . . ? B3 B7 B6 59.33(17) . . ? B10 B7 B8 56.85(19) . . ? B4 B7 B8 59.27(17) . . ? B3 B7 B8 101.7(2) . . ? B6 B7 B8 89.0(2) . . ? C16 C11 C12 118.6(2) . . ? C16 C11 C1 121.0(2) . . ? C12 C11 C1 120.4(2) . . ? C14 C15 C16 120.3(3) . . ? B10 B9 B5 112.2(2) . . ? B10 B9 B2 112.6(2) . . ? B5 B9 B2 61.02(15) . . ? B10 B9 B6 57.10(18) . . ? B5 B9 B6 101.53(19) . . ? B2 B9 B6 59.67(16) . . ? B10 B9 B8 57.14(18) . . ? B5 B9 B8 59.58(16) . . ? B2 B9 B8 102.43(19) . . ? B6 B9 B8 89.27(19) . . ? C1 B4 B8 109.0(2) . . ? C1 B4 B7 109.2(2) . . ? B8 B4 B7 61.35(18) . . ? C1 B4 B3 55.15(15) . . ? B8 B4 B3 102.6(2) . . ? B7 B4 B3 59.87(17) . . ? C1 B4 B5 55.13(15) . . ? B8 B4 B5 59.46(16) . . ? B7 B4 B5 102.3(2) . . ? B3 B4 B5 89.96(18) . . ? C1 B3 B6 108.0(2) . . ? C1 B3 B7 109.3(2) . . ? B6 B3 B7 60.57(17) . . ? C1 B3 B4 55.59(16) . . ? B6 B3 B4 101.1(2) . . ? B7 B3 B4 59.49(17) . . ? C1 B3 B2 54.98(14) . . ? B6 B3 B2 59.10(15) . . ? B7 B3 B2 102.3(2) . . ? B4 B3 B2 90.04(19) . . ? C14 C13 C12 120.5(3) . . ? B10 B6 B3 113.6(2) . . ? B10 B6 B2 113.3(2) . . ? B3 B6 B2 61.84(15) . . ? B10 B6 B9 57.69(18) . . ? B3 B6 B9 103.43(19) . . ? B2 B6 B9 59.86(15) . . ? B10 B6 B7 58.17(19) . . ? B3 B6 B7 60.10(17) . . ? B2 B6 B7 103.94(19) . . ? B9 B6 B7 91.6(2) . . ? B10 B6 I6 120.13(19) . . ? B3 B6 I6 117.39(19) . . ? B2 B6 I6 117.06(17) . . ? B9 B6 I6 131.06(18) . . ? B7 B6 I6 131.10(18) . . ? B10 B8 B4 112.0(2) . . ? B10 B8 B5 111.4(2) . . ? B4 B8 B5 61.22(16) . . ? B10 B8 B9 56.92(17) . . ? B4 B8 B9 101.9(2) . . ? B5 B8 B9 58.98(16) . . ? B10 B8 B7 57.51(19) . . ? B4 B8 B7 59.37(18) . . ? B5 B8 B7 102.2(2) . . ? B9 B8 B7 90.1(2) . . ? B6 B10 B9 65.21(19) . . ? B6 B10 B8 99.2(2) . . ? B9 B10 B8 65.94(18) . . ? B6 B10 B7 65.1(2) . . ? B9 B10 B7 100.3(2) . . ? B8 B10 B7 65.6(2) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.139 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.07 #===END #Complex 3 data_complex_3 _database_code_depnum_ccdc_archive 'CCDC 616831' #c:\docume~1\chmmjh\mydocu~1\x-ray\group\chris\big\tricli~1\trig _audit_creation_method SHELXL-97 _chemical_name_systematic ; tetrakis[2,7,12-trimethoxy-3,8,13-tris(4-pyridylmethylamino)-10,15- dihydro-5H-tribenzo[a,d,g]cyclononene]-tris(acetonitrile)tetrasilver(I) hexafluorophosphate acetonitrile clathrate hydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C184 H194 Ag4 F24 N32 O13 P4' _chemical_formula_weight 4073.07 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting rhombohedral #(hexagonal axes) _symmetry_space_group_name_H-M R3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' _cell_length_a 19.5276(12) _cell_length_b 19.5276(12) _cell_length_c 93.940(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 31023(3) _cell_formula_units_Z 6 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.308 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12540 _exptl_absorpt_coefficient_mu 0.487 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Nonius X8 diffractometer Apex II CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55985 _diffrn_reflns_av_R_equivalents 0.0797 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -83 _diffrn_reflns_limit_l_max 81 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 18.41 _reflns_number_total 5055 _reflns_number_gt 4212 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COSMO (Bruker)' _computing_cell_refinement 'SAINT (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _computing_publication_material ? _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. A disordered PF6- sited on a 3-fold axis was refined with its equatorial F atoms disordered across multiple positions, and a further PF6- on a general position was refined at 2/3rd occupancy. Some P-F distances and C-C, CN distances of CH3CN were restrained to be chemically reasonable and a guest CH3CN was refined with a group Uiso value. ; _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^)+(0.1728P)^2^+868.8513P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.44(9) _refine_ls_number_reflns 5055 _refine_ls_number_parameters 285 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1293 _refine_ls_R_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.3006 _refine_ls_wR_factor_gt 0.2859 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 1.083 _refine_ls_shift/su_mean 0.049 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 Ag1 Ag 0.0000 0.0000 -0.10954(5) 0.1017(14) Uani 1 3 d S . . P1 P -0.1189(6) 0.1521(6) 0.18934(13) 0.076(3) Uani 0.67 1 d P . . F1 F -0.088(2) 0.100(2) 0.1852(3) 0.152(11) Uiso 0.67 1 d P . . O1 O 0.3160(8) -0.1130(8) -0.06079(14) 0.053(4) Uiso 1 1 d . . . N1 N 0.3152(11) -0.0805(11) -0.0879(2) 0.064(5) Uiso 1 1 d . . . H1 H 0.3509 -0.0472 -0.0818 0.076 Uiso 1 1 calc R . . C1 C 0.1837(11) -0.3138(11) -0.07378(19) 0.032(5) Uiso 1 1 d . . . Ag2 Ag 0.27447(15) 0.04775(12) -0.02917(2) 0.0968(9) Uani 1 1 d . . . P2 P 0.0000 0.0000 0.10038(11) 0.057(3) Uani 1 3 d S . . F2 F -0.0959(16) 0.1948(16) 0.1745(3) 0.118(8) Uiso 0.67 1 d P . . O2 O -0.0559(10) -0.2645(10) -0.11660(18) 0.083(5) Uiso 1 1 d . . . C2 C 0.2314(12) -0.2545(12) -0.0641(2) 0.049(6) Uiso 1 1 d . . . H2 H 0.2384 -0.2655 -0.0546 0.059 Uiso 1 1 calc R . . P3 P 0.3333 -0.3333 -0.02632(10) 0.055(3) Uani 1 3 d SD . . F3 F -0.199(2) 0.084(2) 0.1834(4) 0.171(12) Uiso 0.67 1 d P . . O3 O -0.1232(8) -0.4424(8) -0.03502(15) 0.059(4) Uiso 1 1 d . . . N3 N -0.1806(11) -0.3707(11) -0.10169(19) 0.060(5) Uiso 1 1 d . . . H3 H -0.1821 -0.3391 -0.1082 0.072 Uiso 1 1 calc R . . C3 C 0.2677(12) -0.1783(12) -0.0696(2) 0.045(6) Uiso 1 1 d . . . F4 F -0.161(2) 0.212(2) 0.1917(4) 0.168(12) Uiso 0.67 1 d P . . N7 N 0.1911(11) 0.2857(12) 0.0209(2) 0.073(6) Uiso 1 1 d . . . H7 H 0.1804 0.3202 0.0170 0.087 Uiso 1 1 calc R . . C4 C 0.2678(12) -0.1606(12) -0.0842(2) 0.046(6) Uiso 1 1 d . . . F5 F -0.135(3) 0.108(3) 0.2037(4) 0.193(15) Uiso 0.67 1 d P . . N5 N 0.0125(11) -0.3841(10) -0.02273(19) 0.060(5) Uiso 1 1 d . . . H5 H -0.0320 -0.4005 -0.0180 0.072 Uiso 1 1 calc R . . C5 C 0.2187(13) -0.2192(13) -0.0926(2) 0.057(6) Uiso 1 1 d . . . H5A H 0.2116 -0.2079 -0.1021 0.069 Uiso 1 1 calc R . . F6 F -0.0400(14) 0.2128(14) 0.1962(2) 0.100(7) Uiso 0.67 1 d P . . C6 C 0.1761(12) -0.2997(12) -0.0876(2) 0.048(6) Uiso 1 1 d . . . F7 F -0.0572(7) 0.0171(7) 0.10984(13) 0.066(4) Uiso 1 1 d . . . O4 O 0.0511(9) 0.2684(8) 0.02111(17) 0.068(4) Uiso 1 1 d . . . C7 C 0.1188(13) -0.3636(14) -0.0982(2) 0.062(7) Uiso 1 1 d . . . H7A H 0.1084 -0.4162 -0.0949 0.074 Uiso 1 1 calc R . . H7B H 0.1442 -0.3534 -0.1076 0.074 Uiso 1 1 calc R . . F8 F 0.0568(8) -0.0174(8) 0.09055(14) 0.079(4) Uiso 1 1 d . . . C8 C 0.0379(12) -0.3643(12) -0.0995(2) 0.042(5) Uiso 1 1 d . . . F9 F 0.3333 -0.3333 -0.0096(2) 0.173(15) Uiso 1 3 d SD . . N9 N 0.025(3) -0.130(3) -0.0630(5) 0.226(18) Uiso 1 1 d . . . C9 C 0.0255(13) -0.3123(13) -0.1082(2) 0.053(6) Uiso 1 1 d . . . H9 H 0.0667 -0.2743 -0.1140 0.063 Uiso 1 1 calc R . . F10 F 0.3333 -0.3333 -0.0421(5) 0.193(17) Uiso 1 3 d S . . N10 N 0.0000 0.0000 -0.0123(4) 0.104(13) Uiso 1 3 d S . . C10 C -0.0439(12) -0.3180(11) -0.1080(2) 0.038(5) Uiso 1 1 d . . . F11 F 0.4163(12) -0.2617(14) -0.0281(3) 0.113(9) Uiso 0.67 1 d PD . . C11 C -0.1031(11) -0.3700(11) -0.1005(2) 0.039(5) Uiso 1 1 d . . . F12 F 0.4148(19) -0.316(3) -0.0193(5) 0.117(17) Uiso 0.33 1 d PD . . C12 C -0.0956(13) -0.4195(12) -0.0921(2) 0.050(6) Uiso 1 1 d . . . H12 H -0.1392 -0.4546 -0.0864 0.060 Uiso 1 1 calc R . . F13 F 0.385(3) -0.2390(12) -0.0281(5) 0.086(14) Uiso 0.33 1 d PD . . C13 C -0.0246(11) -0.4220(11) -0.09131(19) 0.035(5) Uiso 1 1 d . . . C14 C -0.0222(13) -0.4810(13) -0.0808(2) 0.054(6) Uiso 1 1 d . . . H14A H -0.0728 -0.5316 -0.0815 0.065 Uiso 1 1 calc R . . H14B H 0.0204 -0.4913 -0.0838 0.065 Uiso 1 1 calc R . . C15 C -0.0091(12) -0.4564(12) -0.0651(2) 0.043(6) Uiso 1 1 d . . . C16 C -0.0753(14) -0.4674(13) -0.0577(2) 0.054(6) Uiso 1 1 d . . . H16 H -0.1268 -0.4943 -0.0618 0.065 Uiso 1 1 calc R . . C17 C -0.0619(12) -0.4361(12) -0.0437(2) 0.045(6) Uiso 1 1 d . . . C18 C 0.0110(13) -0.4011(13) -0.0372(2) 0.055(6) Uiso 1 1 d . . . C19 C 0.0744(11) -0.3943(11) -0.0459(2) 0.039(5) Uiso 1 1 d . . . H19 H 0.1253 -0.3726 -0.0417 0.047 Uiso 1 1 calc R . . C20 C 0.0666(11) -0.4160(11) -0.0592(2) 0.037(5) Uiso 1 1 d . . . C21 C 0.1396(11) -0.3987(11) -0.0676(2) 0.041(5) Uiso 1 1 d . . . H21A H 0.1240 -0.4371 -0.0756 0.049 Uiso 1 1 calc R . . H21B H 0.1761 -0.4064 -0.0614 0.049 Uiso 1 1 calc R . . C22 C 0.3197(13) -0.1223(13) -0.0464(2) 0.054(6) Uiso 1 1 d . . . H22A H 0.2664 -0.1580 -0.0428 0.081 Uiso 1 1 calc R . . H22B H 0.3414 -0.0708 -0.0417 0.081 Uiso 1 1 calc R . . H22C H 0.3538 -0.1447 -0.0445 0.081 Uiso 1 1 calc R . . C23 C 0.3053(14) -0.0527(15) -0.1016(3) 0.068(7) Uiso 1 1 d . . . H23A H 0.2984 -0.0924 -0.1088 0.081 Uiso 1 1 calc R . . H23B H 0.3547 -0.0032 -0.1039 0.081 Uiso 1 1 calc R . . C24 C 0.2369(5) -0.0372(6) -0.10281(15) 0.082(8) Uiso 1 1 d G . . C25 C 0.2294(6) -0.0012(6) -0.11501(13) 0.068(7) Uiso 1 1 d G . . H25 H 0.2676 0.0145 -0.1224 0.082 Uiso 1 1 calc R . . C26 C 0.1659(6) 0.0118(6) -0.11643(13) 0.109(10) Uiso 1 1 d G . . H26 H 0.1608 0.0364 -0.1248 0.130 Uiso 1 1 calc R . . N2 N 0.1100(6) -0.0111(5) -0.10564(14) 0.076(6) Uiso 1 1 d G . . C27 C 0.1175(6) -0.0471(6) -0.09343(11) 0.061(6) Uiso 1 1 d G . . H27 H 0.0792 -0.0628 -0.0861 0.073 Uiso 1 1 calc R . . C28 C 0.1809(6) -0.0602(6) -0.09202(12) 0.055(6) Uiso 1 1 d G . . H28 H 0.1860 -0.0848 -0.0837 0.067 Uiso 1 1 calc R . . C29 C 0.0151(7) -0.2098(7) -0.12503(11) 0.077(8) Uiso 1 1 d G . . H29A H 0.0614 -0.1852 -0.1188 0.116 Uiso 1 1 calc R . . H29B H 0.0070 -0.1687 -0.1293 0.116 Uiso 1 1 calc R . . H29C H 0.0237 -0.2395 -0.1326 0.116 Uiso 1 1 calc R . . C30 C -0.2451(7) -0.4110(8) -0.0944(2) 0.060(6) Uiso 1 1 d G . . H30A H -0.2574 -0.4666 -0.0940 0.072 Uiso 1 1 calc R . . H30B H -0.2888 -0.4102 -0.0997 0.072 Uiso 1 1 calc R . . C31 C -0.2436(7) -0.3815(8) -0.07882(9) 0.055(6) Uiso 1 1 d G . . C32 C -0.1830(6) -0.3060(7) -0.07542(11) 0.062(7) Uiso 1 1 d G . . H32 H -0.1420 -0.2768 -0.0821 0.074 Uiso 1 1 calc R . . C33 C -0.1822(7) -0.2733(5) -0.06225(13) 0.087(8) Uiso 1 1 d G . . H33 H -0.1408 -0.2216 -0.0599 0.104 Uiso 1 1 calc R . . N4 N -0.2421(7) -0.3160(7) -0.05247(11) 0.071(6) Uiso 1 1 d G . . C34 C -0.3028(5) -0.3915(7) -0.05587(11) 0.068(7) Uiso 1 1 d G . . H34 H -0.3437 -0.4207 -0.0492 0.082 Uiso 1 1 calc R . . C35 C -0.3035(6) -0.4243(6) -0.06904(12) 0.056(6) Uiso 1 1 d G . . H35 H -0.3449 -0.4759 -0.0714 0.067 Uiso 1 1 calc R . . C36 C -0.1982(6) -0.4656(6) -0.04187(13) 0.062(7) Uiso 1 1 d G . . H36A H -0.1890 -0.4482 -0.0518 0.092 Uiso 1 1 calc R . . H36B H -0.2247 -0.4410 -0.0369 0.092 Uiso 1 1 calc R . . H36C H -0.2317 -0.5233 -0.0415 0.092 Uiso 1 1 calc R . . C37 C 0.0890(9) -0.3386(11) -0.01533(19) 0.058(6) Uiso 1 1 d G . . H37A H 0.1264 -0.3552 -0.0188 0.070 Uiso 1 1 calc R . . H37B H 0.0816 -0.3487 -0.0050 0.070 Uiso 1 1 calc R . . C38 C 0.1242(8) -0.2459(6) -0.01845(11) 0.083(8) Uiso 1 1 d G . . C39 C 0.1940(7) -0.1953(6) -0.01135(11) 0.100(9) Uiso 1 1 d G . . H39 H 0.2171 -0.2163 -0.0051 0.120 Uiso 1 1 calc R . . C40 C 0.2300(6) -0.1141(6) -0.01344(10) 0.100(10) Uiso 1 1 d G . . H40 H 0.2777 -0.0796 -0.0086 0.120 Uiso 1 1 calc R . . N6 N 0.1963(6) -0.0835(6) -0.02263(9) 0.081(6) Uiso 1 1 d G . . C41 C 0.1265(7) -0.1341(6) -0.02973(9) 0.103(9) Uiso 1 1 d G . . H41 H 0.1034 -0.1132 -0.0360 0.124 Uiso 1 1 calc R . . C42 C 0.0904(7) -0.2153(6) -0.02764(10) 0.083(8) Uiso 1 1 d G . . H42 H 0.0427 -0.2499 -0.0325 0.100 Uiso 1 1 calc R . . C43 C 0.1046(7) 0.0619(6) 0.05585(6) 0.046(5) Uiso 1 1 d G . . H43A H 0.0672 0.0429 0.0639 0.055 Uiso 1 1 calc R . . H43B H 0.1589 0.0909 0.0597 0.055 Uiso 1 1 calc R . . C44 C 0.0897(5) 0.1179(4) 0.04667(6) 0.064(7) Uiso 1 1 d G . . C45 C 0.0149(5) 0.1084(4) 0.04648(7) 0.036(5) Uiso 1 1 d G . . C46 C -0.0014(4) 0.1593(4) 0.03764(8) 0.047(6) Uiso 1 1 d G . . H46 H -0.0523 0.1543 0.0375 0.056 Uiso 1 1 calc R . . C47 C 0.0607(5) 0.2165(4) 0.02922(8) 0.039(5) Uiso 1 1 d G . . C48 C 0.1311(4) 0.2207(4) 0.02982(8) 0.047(6) Uiso 1 1 d G . . C49 C 0.1433(4) 0.1725(4) 0.03728(7) 0.054(6) Uiso 1 1 d G . . H49 H 0.1928 0.1748 0.0362 0.064 Uiso 1 1 calc R . . C50 C -0.0286(7) 0.2619(6) 0.01982(11) 0.057(6) Uiso 1 1 d G . . H50A H -0.0682 0.2076 0.0173 0.086 Uiso 1 1 calc R . . H50B H -0.0268 0.2982 0.0124 0.086 Uiso 1 1 calc R . . H50C H -0.0430 0.2757 0.0289 0.086 Uiso 1 1 calc R . . C51 C 0.2691(5) 0.2922(4) 0.01871(12) 0.053(6) Uiso 1 1 d G . . H51A H 0.2873 0.2813 0.0278 0.064 Uiso 1 1 calc R . . H51B H 0.3076 0.3472 0.0159 0.064 Uiso 1 1 calc R . . C52 C 0.2690(6) 0.2359(5) 0.00737(10) 0.052(6) Uiso 1 1 d G . . C53 C 0.1998(6) 0.1807(6) 0.00061(10) 0.046(6) Uiso 1 1 d G . . H53 H 0.1508 0.1765 0.0031 0.055 Uiso 1 1 calc R . . C54 C 0.2025(5) 0.1317(5) -0.00984(8) 0.066(7) Uiso 1 1 d G . . H54 H 0.1552 0.0940 -0.0145 0.079 Uiso 1 1 calc R . . N8 N 0.2743(5) 0.1378(4) -0.01353(8) 0.068(5) Uiso 1 1 d G . . C55 C 0.3434(5) 0.1929(5) -0.00677(9) 0.048(6) Uiso 1 1 d G . . H55 H 0.3925 0.1971 -0.0093 0.058 Uiso 1 1 calc R . . C56 C 0.3408(6) 0.2420(5) 0.00368(9) 0.066(7) Uiso 1 1 d G . . H56 H 0.3880 0.2797 0.0083 0.079 Uiso 1 1 calc R . . C57 C 0.0419(8) -0.1794(8) -0.06350(13) 0.121(11) Uiso 1 1 d G . . C58 C 0.0354(10) -0.2601(8) -0.06971(15) 0.056(6) Uiso 1 1 d G . . H58A H 0.0187 -0.2996 -0.0621 0.085 Uiso 1 1 calc R . . H58B H 0.0871 -0.2488 -0.0733 0.085 Uiso 1 1 calc R . . H58C H -0.0035 -0.2808 -0.0774 0.085 Uiso 1 1 calc R . . C59 C 0.0000(5) -0.0004(8) 0.00043(15) 0.086(15) Uiso 1 3 d SG . . C60 C 0.0004(7) -0.0007(9) 0.01396(14) 0.075(13) Uiso 1 3 d SG . . H60A H -0.0530 -0.0369 0.0175 0.113 Uiso 0.33 1 calc PR . . H60B H 0.0179 0.0528 0.0175 0.113 Uiso 0.33 1 calc PR . . H60C H 0.0367 -0.0181 0.0173 0.113 Uiso 0.33 1 calc PR . . C63 C -0.0018(9) 0.0008(10) -0.06354(15) 0.188(18) Uiso 1 3 d SGD . . C64 C -0.0013(7) 0.0005(9) -0.04714(15) 0.188(18) Uiso 1 3 d SGD . . H64A H 0.0074 0.0515 -0.0436 0.283 Uiso 0.33 1 calc PR . . H64B H 0.0412 -0.0082 -0.0437 0.283 Uiso 0.33 1 calc PR . . H64C H -0.0523 -0.0420 -0.0436 0.283 Uiso 0.33 1 calc PR . . N12 N -0.0021(11) 0.0010(11) -0.07594(15) 0.188(18) Uiso 1 3 d SGD . . N11 N 0.4083(6) 0.0595(8) -0.01896(13) 0.113(8) Uiso 1 1 d GD . . C61 C 0.4760(6) 0.1001(9) -0.01814(15) 0.174(17) Uiso 1 1 d GD . . C62 C 0.5519(6) 0.1425(11) -0.01935(18) 0.23(2) Uiso 1 1 d GD . . H62A H 0.5764 0.1126 -0.0158 0.342 Uiso 1 1 calc R . . H62B H 0.5710 0.1912 -0.0138 0.342 Uiso 1 1 calc R . . H62C H 0.5659 0.1560 -0.0294 0.342 Uiso 1 1 calc R . . O5 O 0.3318(15) -0.3311(14) -0.0891(2) 0.157(16) Uiso 0.33 1 d PG . . 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 Ag1 0.0834(18) 0.0834(18) 0.138(4) 0.000 0.000 0.0417(9) P1 0.051(7) 0.037(6) 0.112(9) 0.018(6) 0.049(6) 0.001(5) Ag2 0.120(2) 0.0670(14) 0.0785(14) -0.0161(12) 0.0311(13) 0.0282(14) P2 0.062(4) 0.062(4) 0.048(7) 0.000 0.000 0.031(2) P3 0.067(5) 0.067(5) 0.033(6) 0.000 0.000 0.033(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N2 2.294(10) 3 ? Ag1 N2 2.294(15) 2 ? Ag1 N2 2.294(10) . ? P1 F1 1.46(3) . ? P1 F5 1.55(4) . ? P1 F2 1.57(3) . ? P1 F6 1.54(3) . ? P1 F3 1.56(4) . ? P1 F4 1.75(4) . ? O1 C22 1.37(2) . ? O1 C3 1.41(2) . ? N1 C4 1.41(3) . ? N1 C23 1.45(3) . ? C1 C6 1.35(2) . ? C1 C2 1.40(3) . ? C1 C21 1.55(3) . ? Ag2 N8 2.293(8) . ? Ag2 N4 2.30(5) 2 ? Ag2 N6 2.317(11) . ? P2 F7 1.588(13) 2 ? P2 F7 1.588(14) 3 ? P2 F7 1.588(13) . ? P2 F8 1.605(15) 3 ? P2 F8 1.605(15) . ? P2 F8 1.605(15) 2 ? O2 C10 1.43(2) . ? O2 C29 1.49(2) . ? C2 C3 1.39(3) . ? P3 F10 1.48(5) . ? P3 F11 1.530(16) 2_545 ? P3 F11 1.530(16) . ? P3 F11 1.530(16) 3_655 ? P3 F9 1.574(19) . ? P3 F12 1.60(2) 2_545 ? P3 F12 1.60(2) 3_655 ? P3 F12 1.60(2) . ? P3 F13 1.606(19) 2_545 ? P3 F13 1.606(19) . ? P3 F13 1.606(19) 3_655 ? O3 C17 1.40(2) . ? O3 C36 1.450(17) . ? N3 C30 1.30(2) . ? N3 C11 1.51(3) . ? C3 C4 1.41(3) . ? N7 C51 1.48(2) . ? N7 C48 1.48(2) . ? C4 C5 1.33(3) . ? N5 C18 1.40(3) . ? N5 C37 1.48(2) . ? C5 C6 1.44(3) . ? C6 C7 1.55(3) . ? O4 C47 1.354(16) . ? O4 C50 1.502(17) . ? C7 C8 1.58(3) . ? C8 C13 1.40(3) . ? C8 C9 1.42(3) . ? F9 F12 1.71(5) 2_545 ? F9 F12 1.71(5) 3_655 ? F9 F12 1.71(5) . ? N9 C57 1.17(5) . ? C9 C10 1.30(3) . ? N10 C59 1.20(4) . ? C10 C11 1.30(2) . ? F11 F13 0.92(4) . ? F11 F12 1.33(5) . ? C11 C12 1.31(3) . ? F12 F13 1.43(6) 3_655 ? C12 C13 1.41(3) . ? F13 F12 1.43(6) 2_545 ? C13 C14 1.54(3) . ? C14 C15 1.53(3) . ? C15 C20 1.40(3) . ? C15 C16 1.39(3) . ? C16 C17 1.42(3) . ? C17 C18 1.38(3) . ? C18 C19 1.43(3) . ? C19 C20 1.31(2) . ? C20 C21 1.52(3) . ? C23 C24 1.52(2) . ? C24 C25 1.3900 . ? C24 C28 1.3900 . ? C25 C26 1.3900 . ? C26 N2 1.3900 . ? N2 C27 1.3900 . ? C27 C28 1.3900 . ? C30 C31 1.57(2) . ? C31 C32 1.3900 . ? C31 C35 1.3900 . ? C32 C33 1.3900 . ? C33 N4 1.3900 . ? N4 C34 1.3900 . ? N4 Ag2 2.301(10) 3 ? C34 C35 1.3900 . ? C37 C38 1.61(2) . ? C38 C39 1.3900 . ? C38 C42 1.3900 . ? C39 C40 1.3900 . ? C40 N6 1.3900 . ? N6 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C44 1.5301 . ? C43 C45 1.657(14) 3 ? C44 C49 1.3767 . ? C44 C45 1.3781 . ? C45 C46 1.4469 . ? C45 C43 1.657(12) 2 ? C46 C47 1.4098 . ? C47 C48 1.3376 . ? C48 C49 1.2888 . ? C51 C52 1.530(11) . ? C52 C53 1.3900 . ? C52 C56 1.3900 . ? C53 C54 1.3900 . ? C54 N8 1.3900 . ? N8 C55 1.3900 . ? C55 C56 1.3900 . ? C57 C58 1.6247 . ? C59 C60 1.2710 . ? C63 N12 1.1649 . ? C63 C64 1.5406 . ? N11 C61 1.1547 . ? C61 C62 1.2917 . ? 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 N2 Ag1 N2 117.5(4) 3 2 ? N2 Ag1 N2 117.5(4) 3 . ? N2 Ag1 N2 117.5(4) 2 . ? F1 P1 F5 83(2) . . ? F1 P1 F2 91.3(17) . . ? F5 P1 F2 174(2) . . ? F1 P1 F6 92.9(17) . . ? F5 P1 F6 85(2) . . ? F2 P1 F6 93.1(14) . . ? F1 P1 F3 84.2(19) . . ? F5 P1 F3 90(2) . . ? F2 P1 F3 92.0(19) . . ? F6 P1 F3 174.2(19) . . ? F1 P1 F4 171.3(19) . . ? F5 P1 F4 104(2) . . ? F2 P1 F4 82.0(16) . . ? F6 P1 F4 93.2(15) . . ? F3 P1 F4 90.3(19) . . ? C22 O1 C3 120.8(15) . . ? C4 N1 C23 120.0(19) . . ? C6 C1 C2 123.4(18) . . ? C6 C1 C21 121.2(17) . . ? C2 C1 C21 115.4(17) . . ? N8 Ag2 N4 125.1(9) . 2 ? N8 Ag2 N6 115.2(2) . . ? N4 Ag2 N6 117.5(9) 2 . ? F7 P2 F7 91.8(7) 2 3 ? F7 P2 F7 91.8(7) 2 . ? F7 P2 F7 91.8(7) 3 . ? F7 P2 F8 89.2(7) 2 3 ? F7 P2 F8 178.8(9) 3 3 ? F7 P2 F8 88.8(7) . 3 ? F7 P2 F8 88.8(6) 2 . ? F7 P2 F8 89.2(7) 3 . ? F7 P2 F8 178.8(9) . . ? F8 P2 F8 90.2(8) 3 . ? F7 P2 F8 178.8(9) 2 2 ? F7 P2 F8 88.8(7) 3 2 ? F7 P2 F8 89.2(7) . 2 ? F8 P2 F8 90.2(8) 3 2 ? F8 P2 F8 90.2(8) . 2 ? C10 O2 C29 113.1(15) . . ? C1 C2 C3 114.9(19) . . ? F10 P3 F11 83.8(11) . 2_545 ? F10 P3 F11 83.8(11) . . ? F11 P3 F11 118.9(4) 2_545 . ? F10 P3 F11 83.8(11) . 3_655 ? F11 P3 F11 118.9(4) 2_545 3_655 ? F11 P3 F11 118.9(4) . 3_655 ? F10 P3 F9 180.000(1) . . ? F11 P3 F9 96.2(11) 2_545 . ? F11 P3 F9 96.2(11) . . ? F11 P3 F9 96.2(11) 3_655 . ? F10 P3 F12 114.5(19) . 2_545 ? F11 P3 F12 50.4(19) 2_545 2_545 ? F11 P3 F12 83(2) . 2_545 ? F11 P3 F12 154(2) 3_655 2_545 ? F9 P3 F12 65.5(19) . 2_545 ? F10 P3 F12 114.5(19) . 3_655 ? F11 P3 F12 83(2) 2_545 3_655 ? F11 P3 F12 154(2) . 3_655 ? F11 P3 F12 50.4(19) 3_655 3_655 ? F9 P3 F12 65.5(19) . 3_655 ? F12 P3 F12 104(2) 2_545 3_655 ? F10 P3 F12 114.5(19) . . ? F11 P3 F12 154(2) 2_545 . ? F11 P3 F12 50.4(19) . . ? F11 P3 F12 83(2) 3_655 . ? F9 P3 F12 65.5(19) . . ? F12 P3 F12 104(2) 2_545 . ? F12 P3 F12 104(2) 3_655 . ? F10 P3 F13 84.1(16) . 2_545 ? F11 P3 F13 33.9(17) 2_545 2_545 ? F11 P3 F13 151.5(17) . 2_545 ? F11 P3 F13 85.3(17) 3_655 2_545 ? F9 P3 F13 95.9(16) . 2_545 ? F12 P3 F13 79(2) 2_545 2_545 ? F12 P3 F13 53(2) 3_655 2_545 ? F12 P3 F13 156(2) . 2_545 ? F10 P3 F13 84.1(16) . . ? F11 P3 F13 85.3(17) 2_545 . ? F11 P3 F13 33.9(17) . . ? F11 P3 F13 151.5(17) 3_655 . ? F9 P3 F13 95.9(16) . . ? F12 P3 F13 53(2) 2_545 . ? F12 P3 F13 156(2) 3_655 . ? F12 P3 F13 79(2) . . ? F13 P3 F13 119.0(6) 2_545 . ? F10 P3 F13 84.1(16) . 3_655 ? F11 P3 F13 151.5(17) 2_545 3_655 ? F11 P3 F13 85.3(17) . 3_655 ? F11 P3 F13 33.9(17) 3_655 3_655 ? F9 P3 F13 95.9(16) . 3_655 ? F12 P3 F13 156(2) 2_545 3_655 ? F12 P3 F13 79(2) 3_655 3_655 ? F12 P3 F13 53(2) . 3_655 ? F13 P3 F13 119.0(6) 2_545 3_655 ? F13 P3 F13 119.0(6) . 3_655 ? C17 O3 C36 116.9(14) . . ? C30 N3 C11 129.3(19) . . ? C4 C3 C2 123.9(19) . . ? C4 C3 O1 115.3(17) . . ? C2 C3 O1 120.3(17) . . ? C51 N7 C48 119.6(15) . . ? C5 C4 C3 117.1(19) . . ? C5 C4 N1 127(2) . . ? C3 C4 N1 115.5(18) . . ? C18 N5 C37 119.8(18) . . ? C4 C5 C6 121(2) . . ? C1 C6 C5 118.4(18) . . ? C1 C6 C7 124.2(19) . . ? C5 C6 C7 117.2(18) . . ? C47 O4 C50 120.5(12) . . ? C6 C7 C8 112.0(17) . . ? C13 C8 C9 119.8(18) . . ? C13 C8 C7 115.5(17) . . ? C9 C8 C7 124.6(18) . . ? P3 F9 F12 57.9(12) . 2_545 ? P3 F9 F12 57.9(12) . 3_655 ? F12 F9 F12 94.3(16) 2_545 3_655 ? P3 F9 F12 57.9(12) . . ? F12 F9 F12 94.3(16) 2_545 . ? F12 F9 F12 94.3(16) 3_655 . ? C10 C9 C8 118(2) . . ? C11 C10 C9 124(2) . . ? C11 C10 O2 118.0(18) . . ? C9 C10 O2 118.2(19) . . ? F13 F11 F12 129(4) . . ? F13 F11 P3 77.5(19) . . ? F12 F11 P3 67.3(14) . . ? C10 C11 C12 121(2) . . ? C10 C11 N3 117.8(18) . . ? C12 C11 N3 121.1(18) . . ? F11 F12 F13 100(3) . 3_655 ? F11 F12 P3 62.2(13) . . ? F13 F12 P3 63.8(15) 3_655 . ? F11 F12 F9 98(2) . . ? F13 F12 F9 97(3) 3_655 . ? P3 F12 F9 56.6(12) . . ? C11 C12 C13 122(2) . . ? F11 F13 F12 121(4) . 2_545 ? F11 F13 P3 68.5(17) . . ? F12 F13 P3 63.1(15) 2_545 . ? C8 C13 C12 114.8(18) . . ? C8 C13 C14 127.7(18) . . ? C12 C13 C14 117.3(17) . . ? C15 C14 C13 116.5(17) . . ? C20 C15 C16 121.7(19) . . ? C20 C15 C14 121.8(18) . . ? C16 C15 C14 116.0(18) . . ? C15 C16 C17 116(2) . . ? C18 C17 O3 114.3(18) . . ? C18 C17 C16 123(2) . . ? O3 C17 C16 122.4(18) . . ? C17 C18 N5 116.3(19) . . ? C17 C18 C19 115.4(19) . . ? N5 C18 C19 128.0(19) . . ? C20 C19 C18 123.9(19) . . ? C19 C20 C15 119.1(18) . . ? C19 C20 C21 119.0(17) . . ? C15 C20 C21 121.9(17) . . ? C20 C21 C1 113.0(15) . . ? N1 C23 C24 116.0(18) . . ? C25 C24 C28 120.0 . . ? C25 C24 C23 119.4(12) . . ? C28 C24 C23 120.6(11) . . ? C26 C25 C24 120.0 . . ? N2 C26 C25 120.0 . . ? C27 N2 C26 120.0 . . ? C27 N2 Ag1 121.3(5) . . ? C26 N2 Ag1 118.4(6) . . ? N2 C27 C28 120.0 . . ? C27 C28 C24 120.0 . . ? N3 C30 C31 115.7(13) . . ? C32 C31 C35 120.0 . . ? C32 C31 C30 116.9(8) . . ? C35 C31 C30 122.8(8) . . ? C33 C32 C31 120.0 . . ? C32 C33 N4 120.0 . . ? C34 N4 C33 120.0 . . ? C34 N4 Ag2 119.0(6) . 3 ? C33 N4 Ag2 119.6(6) . 3 ? N4 C34 C35 120.0 . . ? C34 C35 C31 120.0 . . ? N5 C37 C38 109.0(11) . . ? C39 C38 C42 120.0 . . ? C39 C38 C37 115.3(6) . . ? C42 C38 C37 124.7(6) . . ? C40 C39 C38 120.0 . . ? C39 C40 N6 120.0 . . ? C41 N6 C40 120.0 . . ? C41 N6 Ag2 121.9(3) . . ? C40 N6 Ag2 116.7(4) . . ? C42 C41 N6 120.0 . . ? C41 C42 C38 120.0 . . ? C44 C43 C45 111.2(2) . 3 ? C49 C44 C45 116.1 . . ? C49 C44 C43 124.9 . . ? C45 C44 C43 118.6 . . ? C44 C45 C46 119.8 . . ? C44 C45 C43 125.8(6) . 2 ? C46 C45 C43 114.3(6) . 2 ? C47 C46 C45 118.0 . . ? C48 C47 O4 120.0(8) . . ? C48 C47 C46 118.4 . . ? O4 C47 C46 121.6(8) . . ? C49 C48 C47 122.6 . . ? C49 C48 N7 125.2(9) . . ? C47 C48 N7 112.2(9) . . ? C48 C49 C44 124.6 . . ? N7 C51 C52 113.9(10) . . ? C53 C52 C56 120.0 . . ? C53 C52 C51 121.8(6) . . ? C56 C52 C51 118.2(6) . . ? C54 C53 C52 120.0 . . ? C53 C54 N8 120.0 . . ? C55 N8 C54 120.0 . . ? C55 N8 Ag2 120.9(2) . . ? C54 N8 Ag2 118.8(2) . . ? C56 C55 N8 120.0 . . ? C55 C56 C52 120.0 . . ? N9 C57 C58 154(3) . . ? N10 C59 C60 179.7(9) . . ? N12 C63 C64 180(3) . . ? N11 C61 C62 170.7 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 18.41 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.183 _refine_diff_density_min -0.873 _refine_diff_density_rms 0.131 #===END #Complex 4 data_complex_4 _database_code_depnum_ccdc_archive 'CCDC 616832' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tetrakis[2,7,12-trimethoxy-3,8,13-tris(4-pyridylmethylamino)- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]-di(acetonitrile) bis(1-phenyl-1-monocarba-6-iodo-undecaborane)tetrasilver(I) 1-phenyl-1-monocarba-6-iodo-undecaborane acetonitrile clathrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C222 H259 Ag4 B36 I4 N37 O12' _chemical_formula_weight 4965.90 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' B B 0.0013 0.0007 '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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 20.1481(19) _cell_length_b 23.478(3) _cell_length_c 30.814(3) _cell_angle_alpha 68.529(5) _cell_angle_beta 73.259(4) _cell_angle_gamma 65.528(4) _cell_volume 12185(2) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'triangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5052 _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ; Using multiple and symmetry-related data measurements via the program SORTAV See R.H. Blessing, Acta Cryst (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 Apex 2 detector ; _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 248516 _diffrn_reflns_av_R_equivalents 0.0990 _diffrn_reflns_av_sigmaI/netI 0.0960 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 0.72 _diffrn_reflns_theta_max 27.39 _reflns_number_total 54070 _reflns_number_gt 30362 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEXII (Bruker, 2004)' _computing_cell_refinement 'APEXII (Bruker, 2004)' _computing_data_reduction 'APEXII (Bruker, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'local program' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+92.8041P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 54070 _refine_ls_number_parameters 2862 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1664 _refine_ls_R_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.3040 _refine_ls_wR_factor_gt 0.2468 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 Ag1 Ag 0.74684(4) 1.02791(4) 0.20078(3) 0.0494(2) Uani 1 1 d . . . Ag2 Ag 0.48122(4) 0.76554(4) 0.19240(2) 0.03994(17) Uani 1 1 d . . . Ag3 Ag 0.98831(4) 0.60204(4) 0.20064(3) 0.04083(17) Uani 1 1 d . . . Ag4 Ag 0.67730(4) 0.72081(4) 0.44672(3) 0.04090(17) Uani 1 1 d . . . C1A C 1.1742(4) 0.7475(4) 0.3320(3) 0.0283(18) Uani 1 1 d . . . C2A C 1.1904(5) 0.7076(4) 0.3026(3) 0.0300(18) Uani 1 1 d . . . H2A H 1.2093 0.6625 0.3151 0.036 Uiso 1 1 calc R . . C3A C 1.1792(5) 0.7331(4) 0.2555(3) 0.033(2) Uani 1 1 d . . . C4A C 1.1508(4) 0.8018(4) 0.2352(3) 0.0297(18) Uani 1 1 d . . . C5A C 1.1358(4) 0.8411(4) 0.2645(3) 0.0274(17) Uani 1 1 d . . . H5A H 1.1174 0.8862 0.2520 0.033 Uiso 1 1 calc R . . C6A C 1.1475(4) 0.8151(4) 0.3121(3) 0.0269(17) Uani 1 1 d . . . C7A C 1.1301(4) 0.8649(4) 0.3397(3) 0.0280(18) Uani 1 1 d . . . H7A1 H 1.1593 0.8440 0.3651 0.034 Uiso 1 1 calc R . . H7A2 H 1.1454 0.9012 0.3185 0.034 Uiso 1 1 calc R . . C8A C 1.0490(4) 0.8915(4) 0.3608(3) 0.0259(17) Uani 1 1 d . . . C9A C 1.0021(4) 0.9443(4) 0.3302(3) 0.0265(17) Uani 1 1 d . . . H9A H 1.0217 0.9610 0.2990 0.032 Uiso 1 1 calc R . . C10A C 0.9259(5) 0.9719(4) 0.3463(3) 0.0317(19) Uani 1 1 d . . . C11A C 0.8962(4) 0.9486(4) 0.3945(3) 0.0266(17) Uani 1 1 d . . . C12A C 0.9434(5) 0.8964(4) 0.4241(3) 0.0307(18) Uani 1 1 d . . . H12A H 0.9239 0.8806 0.4555 0.037 Uiso 1 1 calc R . . C13A C 1.0197(4) 0.8664(4) 0.4085(3) 0.0274(17) Uani 1 1 d . . . C14A C 1.0640(5) 0.8067(4) 0.4434(3) 0.0310(19) Uani 1 1 d . . . H14A H 1.0452 0.8117 0.4751 0.037 Uiso 1 1 calc R . . H14B H 1.1153 0.8038 0.4357 0.037 Uiso 1 1 calc R . . C15A C 1.0590(4) 0.7433(4) 0.4423(3) 0.0256(17) Uani 1 1 d . . . C16A C 0.9935(4) 0.7300(4) 0.4678(3) 0.0261(17) Uani 1 1 d . . . H16A H 0.9586 0.7571 0.4856 0.031 Uiso 1 1 calc R . . C17A C 0.9812(4) 0.6766(4) 0.4663(3) 0.0320(19) Uani 1 1 d . . . C18A C 1.0337(4) 0.6345(4) 0.4395(3) 0.0245(16) Uani 1 1 d . . . C19A C 1.0982(4) 0.6482(4) 0.4149(3) 0.0287(18) Uani 1 1 d . . . H19A H 1.1339 0.6203 0.3979 0.034 Uiso 1 1 calc R . . C20A C 1.1108(4) 0.7030(4) 0.4152(3) 0.0264(17) Uani 1 1 d . . . C21A C 1.1822(4) 0.7140(4) 0.3840(3) 0.0286(18) Uani 1 1 d . . . H21A H 1.1953 0.7405 0.3956 0.034 Uiso 1 1 calc R . . H21B H 1.2221 0.6722 0.3868 0.034 Uiso 1 1 calc R . . C22A C 1.2312(11) 0.6281(6) 0.2409(5) 0.089(5) Uani 1 1 d . . . H22A H 1.2755 0.6198 0.2517 0.133 Uiso 1 1 calc R . . H22B H 1.2438 0.6091 0.2155 0.133 Uiso 1 1 calc R . . H22C H 1.1993 0.6092 0.2665 0.133 Uiso 1 1 calc R . . O23A O 1.1936(4) 0.6982(3) 0.2242(2) 0.0443(16) Uani 1 1 d . . . N24A N 1.1404(4) 0.8253(4) 0.1877(2) 0.0334(16) Uani 1 1 d . . . H24A H 1.1511 0.7974 0.1727 0.040 Uiso 1 1 calc R . . C25A C 1.1127(5) 0.8940(5) 0.1629(3) 0.036(2) Uani 1 1 d . . . H25A H 1.1321 0.8997 0.1295 0.043 Uiso 1 1 calc R . . H25B H 1.1312 0.9175 0.1740 0.043 Uiso 1 1 calc R . . C26A C 0.8988(6) 1.0344(6) 0.2675(4) 0.052(3) Uani 1 1 d . . . H26A H 0.9399 1.0494 0.2578 0.078 Uiso 1 1 calc R . . H26B H 0.8583 1.0672 0.2520 0.078 Uiso 1 1 calc R . . H26C H 0.9130 0.9950 0.2590 0.078 Uiso 1 1 calc R . . O27A O 0.8764(3) 1.0217(3) 0.3185(2) 0.0404(15) Uani 1 1 d . . . N28A N 0.8211(4) 0.9816(4) 0.4094(3) 0.0324(16) Uani 1 1 d . . . H28A H 0.7990 1.0197 0.3922 0.039 Uiso 1 1 calc R . . C29A C 0.7799(5) 0.9526(5) 0.4535(3) 0.034(2) Uani 1 1 d . . . H29A H 0.7354 0.9869 0.4620 0.041 Uiso 1 1 calc R . . H29B H 0.8096 0.9351 0.4782 0.041 Uiso 1 1 calc R . . C30A C 0.8629(6) 0.7029(6) 0.5166(4) 0.053(3) Uani 1 1 d . . . H30A H 0.8821 0.7029 0.5417 0.079 Uiso 1 1 calc R . . H30B H 0.8213 0.6885 0.5296 0.079 Uiso 1 1 calc R . . H30C H 0.8478 0.7463 0.4956 0.079 Uiso 1 1 calc R . . O31A O 0.9193(3) 0.6595(3) 0.4909(2) 0.0335(13) Uani 1 1 d . . . N32A N 1.0202(4) 0.5790(4) 0.4413(3) 0.0324(16) Uani 1 1 d . . . H32A H 0.9817 0.5718 0.4599 0.039 Uiso 1 1 calc R . . C33A C 1.0665(5) 0.5337(4) 0.4142(3) 0.0307(18) Uani 1 1 d . . . H33A H 1.0615 0.4915 0.4315 0.037 Uiso 1 1 calc R . . H33B H 1.1175 0.5289 0.4119 0.037 Uiso 1 1 calc R . . N41A N 0.8724(4) 0.9814(4) 0.1795(3) 0.0414(19) Uani 1 1 d . . . C42A C 0.9163(5) 1.0167(5) 0.1517(4) 0.045(2) Uani 1 1 d . . . H42A H 0.8941 1.0604 0.1362 0.055 Uiso 1 1 calc R . . C43A C 0.9933(5) 0.9900(5) 0.1456(3) 0.039(2) Uani 1 1 d . . . H43A H 1.0214 1.0156 0.1261 0.046 Uiso 1 1 calc R . . C44A C 1.0280(4) 0.9244(4) 0.1690(3) 0.0307(18) Uani 1 1 d . . . C45A C 0.9817(5) 0.8886(5) 0.1966(3) 0.041(2) Uani 1 1 d . . . H45A H 1.0019 0.8445 0.2122 0.049 Uiso 1 1 calc R . . C46A C 0.9052(5) 0.9196(6) 0.2006(4) 0.047(3) Uani 1 1 d . . . H46A H 0.8756 0.8950 0.2193 0.056 Uiso 1 1 calc R . . N51A N 0.7080(4) 0.8023(4) 0.4515(3) 0.0369(18) Uani 1 1 d . . . C52A C 0.6875(5) 0.8257(5) 0.4890(3) 0.035(2) Uani 1 1 d . . . H52A H 0.6564 0.8092 0.5150 0.042 Uiso 1 1 calc R . . C53A C 0.7099(5) 0.8730(5) 0.4912(3) 0.036(2) Uani 1 1 d . . . H53A H 0.6938 0.8879 0.5179 0.043 Uiso 1 1 calc R . . C54A C 0.7574(4) 0.8981(4) 0.4525(3) 0.0303(18) Uani 1 1 d . . . C55A C 0.7784(5) 0.8746(5) 0.4131(3) 0.041(2) Uani 1 1 d . . . H55A H 0.8083 0.8909 0.3863 0.049 Uiso 1 1 calc R . . C56A C 0.7537(5) 0.8262(5) 0.4145(4) 0.041(2) Uani 1 1 d . . . H56A H 0.7696 0.8097 0.3886 0.049 Uiso 1 1 calc R . . N61A N 1.0183(4) 0.5795(4) 0.2733(3) 0.0359(17) Uani 1 1 d . . . C62A C 1.0707(5) 0.5239(4) 0.2919(3) 0.0330(19) Uani 1 1 d . . . H62A H 1.0963 0.4942 0.2743 0.040 Uiso 1 1 calc R . . C63A C 1.0885(5) 0.5085(5) 0.3365(3) 0.035(2) Uani 1 1 d . . . H63A H 1.1253 0.4694 0.3479 0.042 Uiso 1 1 calc R . . C64A C 1.0506(4) 0.5521(4) 0.3635(3) 0.0304(18) Uani 1 1 d . . . C65A C 0.9977(6) 0.6108(5) 0.3437(3) 0.042(2) Uani 1 1 d . . . H65A H 0.9721 0.6416 0.3604 0.051 Uiso 1 1 calc R . . C66A C 0.9833(6) 0.6231(5) 0.2989(4) 0.048(2) Uani 1 1 d . . . H66A H 0.9484 0.6626 0.2861 0.057 Uiso 1 1 calc R . . C1B C 0.7157(4) 0.9069(4) -0.0442(3) 0.0285(18) Uani 1 1 d . . . C2B C 0.6564(5) 0.8854(5) -0.0144(3) 0.037(2) Uani 1 1 d . . . H2B H 0.6544 0.8468 -0.0148 0.044 Uiso 1 1 calc R . . C3B C 0.6022(4) 0.9201(4) 0.0149(3) 0.033(2) Uani 1 1 d . . . C4B C 0.6006(5) 0.9821(5) 0.0141(3) 0.034(2) Uani 1 1 d . . . C5B C 0.6593(5) 1.0027(4) -0.0155(3) 0.0299(18) Uani 1 1 d . . . H5B H 0.6604 1.0422 -0.0161 0.036 Uiso 1 1 calc R . . C6B C 0.7161(4) 0.9663(4) -0.0438(3) 0.0281(18) Uani 1 1 d . . . C7B C 0.7796(5) 0.9933(4) -0.0728(3) 0.0287(18) Uani 1 1 d . . . H7B1 H 0.8022 0.9763 -0.0999 0.034 Uiso 1 1 calc R . . H7B2 H 0.7588 1.0404 -0.0844 0.034 Uiso 1 1 calc R . . C8B C 0.8392(4) 0.9752(4) -0.0437(3) 0.0265(17) Uani 1 1 d . . . C9B C 0.8258(4) 1.0167(4) -0.0154(3) 0.0276(17) Uani 1 1 d . . . H9B H 0.7841 1.0543 -0.0172 0.033 Uiso 1 1 calc R . . C10B C 0.8737(4) 1.0021(4) 0.0146(3) 0.0271(17) Uani 1 1 d . . . C11B C 0.9382(4) 0.9454(4) 0.0177(3) 0.0275(17) Uani 1 1 d . . . C12B C 0.9522(4) 0.9058(4) -0.0099(3) 0.0262(17) Uani 1 1 d . . . H12B H 0.9950 0.8691 -0.0084 0.031 Uiso 1 1 calc R . . C13B C 0.9029(4) 0.9189(4) -0.0408(3) 0.0259(17) Uani 1 1 d . . . C14B C 0.9228(4) 0.8709(4) -0.0690(3) 0.0266(17) Uani 1 1 d . . . H14C H 0.9758 0.8560 -0.0794 0.032 Uiso 1 1 calc R . . H14D H 0.8990 0.8932 -0.0969 0.032 Uiso 1 1 calc R . . C15B C 0.8990(4) 0.8116(4) -0.0399(3) 0.0278(17) Uani 1 1 d . . . C16B C 0.9444(4) 0.7592(4) -0.0081(3) 0.0289(18) Uani 1 1 d . . . H16B H 0.9894 0.7606 -0.0071 0.035 Uiso 1 1 calc R . . C17B C 0.9248(4) 0.7064(4) 0.0215(3) 0.0298(18) Uani 1 1 d . . . C18B C 0.8576(5) 0.7008(4) 0.0188(3) 0.0330(19) Uani 1 1 d . . . C19B C 0.8142(5) 0.7510(4) -0.0122(3) 0.0324(19) Uani 1 1 d . . . H19B H 0.7704 0.7482 -0.0141 0.039 Uiso 1 1 calc R . . C20B C 0.8320(4) 0.8071(4) -0.0418(3) 0.0284(17) Uani 1 1 d . . . C21B C 0.7753(5) 0.8619(4) -0.0722(3) 0.0292(18) Uani 1 1 d . . . H21C H 0.8004 0.8873 -0.0990 0.035 Uiso 1 1 calc R . . H21D H 0.7524 0.8429 -0.0842 0.035 Uiso 1 1 calc R . . C22B C 0.5477(6) 0.8366(5) 0.0522(4) 0.048(3) Uani 1 1 d . . . H22D H 0.5385 0.8348 0.0239 0.072 Uiso 1 1 calc R . . H22E H 0.5108 0.8259 0.0782 0.072 Uiso 1 1 calc R . . H22F H 0.5957 0.8059 0.0585 0.072 Uiso 1 1 calc R . . O23B O 0.5447(3) 0.9019(3) 0.0460(2) 0.0453(17) Uani 1 1 d . . . N24B N 0.5433(4) 1.0157(4) 0.0428(3) 0.0426(19) Uani 1 1 d . . . H24B H 0.5079 1.0008 0.0572 0.051 Uiso 1 1 calc R . . C25B C 0.5395(5) 1.0741(5) 0.0501(3) 0.042(2) Uani 1 1 d . . . H25C H 0.4881 1.0989 0.0590 0.050 Uiso 1 1 calc R . . H25D H 0.5581 1.1005 0.0204 0.050 Uiso 1 1 calc R . . C26B C 0.7975(5) 1.0934(5) 0.0460(4) 0.041(2) Uani 1 1 d . . . H26D H 0.7922 1.1232 0.0149 0.062 Uiso 1 1 calc R . . H26E H 0.7984 1.1155 0.0665 0.062 Uiso 1 1 calc R . . H26F H 0.7566 1.0780 0.0581 0.062 Uiso 1 1 calc R . . O27B O 0.8651(3) 1.0392(3) 0.0435(2) 0.0394(15) Uani 1 1 d . . . N28B N 0.9845(4) 0.9328(4) 0.0492(3) 0.0342(17) Uani 1 1 d . . . H28B H 0.9744 0.9613 0.0637 0.041 Uiso 1 1 calc R . . C29B C 1.0478(5) 0.8747(4) 0.0581(4) 0.036(2) Uani 1 1 d . . . H29C H 1.0823 0.8836 0.0688 0.043 Uiso 1 1 calc R . . H29D H 1.0719 0.8638 0.0286 0.043 Uiso 1 1 calc R . . C30B C 1.0334(5) 0.6570(5) 0.0570(4) 0.041(2) Uani 1 1 d . . . H30D H 1.0643 0.6593 0.0266 0.062 Uiso 1 1 calc R . . H30E H 1.0579 0.6185 0.0799 0.062 Uiso 1 1 calc R . . H30F H 1.0240 0.6949 0.0662 0.062 Uiso 1 1 calc R . . O31B O 0.9651(3) 0.6544(3) 0.0545(2) 0.0382(14) Uani 1 1 d . . . N32B N 0.8438(4) 0.6436(4) 0.0479(3) 0.0406(19) Uani 1 1 d . . . H32B H 0.8766 0.6139 0.0646 0.049 Uiso 1 1 calc R . . C33B C 0.7770(5) 0.6322(5) 0.0511(3) 0.036(2) Uani 1 1 d . . . H33C H 0.7883 0.5855 0.0591 0.044 Uiso 1 1 calc R . . H33D H 0.7616 0.6517 0.0203 0.044 Uiso 1 1 calc R . . N41B N 0.6649(4) 1.0437(4) 0.1553(3) 0.0417(19) Uani 1 1 d . . . C42B C 0.6269(5) 1.1031(5) 0.1312(4) 0.048(3) Uani 1 1 d . . . H42B H 0.6283 1.1386 0.1372 0.058 Uiso 1 1 calc R . . C43B C 0.5848(5) 1.1162(5) 0.0971(4) 0.041(2) Uani 1 1 d . . . H43B H 0.5591 1.1587 0.0812 0.049 Uiso 1 1 calc R . . C44B C 0.5831(5) 1.0624(4) 0.0880(3) 0.0336(19) Uani 1 1 d . . . C45B C 0.6218(5) 1.0004(5) 0.1136(4) 0.041(2) Uani 1 1 d . . . H45B H 0.6201 0.9641 0.1090 0.050 Uiso 1 1 calc R . . C46B C 0.6627(6) 0.9922(5) 0.1458(3) 0.044(2) Uani 1 1 d . . . H46B H 0.6897 0.9501 0.1616 0.053 Uiso 1 1 calc R . . N51B N 1.0033(4) 0.7032(4) 0.1615(3) 0.0376(18) Uani 1 1 d . . . C52B C 1.0731(5) 0.7030(5) 0.1436(4) 0.040(2) Uani 1 1 d . . . H52B H 1.1123 0.6655 0.1538 0.049 Uiso 1 1 calc R . . C53B C 1.0882(5) 0.7571(4) 0.1105(4) 0.039(2) Uani 1 1 d . . . H53B H 1.1370 0.7546 0.0986 0.047 Uiso 1 1 calc R . . C54B C 1.0311(4) 0.8147(4) 0.0951(3) 0.0279(17) Uani 1 1 d . . . C55B C 0.9591(5) 0.8153(4) 0.1149(3) 0.035(2) Uani 1 1 d . . . H55B H 0.9186 0.8528 0.1067 0.042 Uiso 1 1 calc R . . C56B C 0.9492(5) 0.7586(5) 0.1472(3) 0.041(2) Uani 1 1 d . . . H56B H 0.9010 0.7597 0.1597 0.049 Uiso 1 1 calc R . . N61B N 0.5905(4) 0.7051(4) 0.1553(3) 0.0381(18) Uani 1 1 d . . . C62B C 0.5888(5) 0.6681(5) 0.1315(3) 0.037(2) Uani 1 1 d . . . H62B H 0.5465 0.6579 0.1376 0.045 Uiso 1 1 calc R . . C63B C 0.6480(5) 0.6439(5) 0.0978(3) 0.036(2) Uani 1 1 d . . . H63B H 0.6442 0.6181 0.0824 0.043 Uiso 1 1 calc R . . C64B C 0.7127(4) 0.6587(4) 0.0871(3) 0.0317(19) Uani 1 1 d . . . C65B C 0.7144(5) 0.6961(5) 0.1131(3) 0.036(2) Uani 1 1 d . . . H65B H 0.7565 0.7061 0.1082 0.043 Uiso 1 1 calc R . . C66B C 0.6542(5) 0.7183(5) 0.1458(3) 0.043(2) Uani 1 1 d . . . H66B H 0.6572 0.7435 0.1620 0.051 Uiso 1 1 calc R . . C1C C 0.3264(4) 1.0026(4) 0.4384(3) 0.0268(17) Uani 1 1 d . . . C2C C 0.3711(5) 0.9466(4) 0.4676(3) 0.0308(18) Uani 1 1 d . . . H2C H 0.3528 0.9132 0.4858 0.037 Uiso 1 1 calc R . . C3C C 0.4431(5) 0.9395(4) 0.4701(3) 0.0313(19) Uani 1 1 d . . . C4C C 0.4700(5) 0.9917(5) 0.4429(3) 0.036(2) Uani 1 1 d . . . C5C C 0.4258(5) 1.0463(5) 0.4151(3) 0.0318(19) Uani 1 1 d . . . H5C H 0.4435 1.0802 0.3976 0.038 Uiso 1 1 calc R . . C6C C 0.3534(4) 1.0534(4) 0.4117(3) 0.0256(17) Uani 1 1 d . . . C7C C 0.3103(5) 1.1170(4) 0.3772(3) 0.0329(19) Uani 1 1 d . . . H7C1 H 0.2577 1.1246 0.3866 0.040 Uiso 1 1 calc R . . H7C2 H 0.3191 1.1536 0.3790 0.040 Uiso 1 1 calc R . . C8C C 0.3338(4) 1.1130(4) 0.3259(3) 0.0270(17) Uani 1 1 d . . . C9C C 0.3966(5) 1.1296(4) 0.2982(3) 0.0314(18) Uani 1 1 d . . . H9C H 0.4212 1.1435 0.3113 0.038 Uiso 1 1 calc R . . C10C C 0.4220(5) 1.1255(4) 0.2524(3) 0.0319(19) Uani 1 1 d . . . C11C C 0.3852(5) 1.1066(4) 0.2304(3) 0.0320(19) Uani 1 1 d . . . C12C C 0.3222(5) 1.0908(4) 0.2575(3) 0.0341(19) Uani 1 1 d . . . H12C H 0.2970 1.0784 0.2436 0.041 Uiso 1 1 calc R . . C13C C 0.2959(4) 1.0931(4) 0.3047(3) 0.0269(17) Uani 1 1 d . . . C14C C 0.2289(4) 1.0725(4) 0.3312(3) 0.0280(17) Uani 1 1 d . . . H14E H 0.1949 1.0867 0.3096 0.034 Uiso 1 1 calc R . . H14F H 0.2037 1.0940 0.3560 0.034 Uiso 1 1 calc R . . C15C C 0.2509(4) 0.9970(4) 0.3538(3) 0.0263(17) Uani 1 1 d . . . C16C C 0.2643(4) 0.9594(4) 0.3239(3) 0.0285(18) Uani 1 1 d . . . H16C H 0.2592 0.9799 0.2923 0.034 Uiso 1 1 calc R . . C17C C 0.2854(4) 0.8911(4) 0.3410(3) 0.0270(17) Uani 1 1 d . . . C18C C 0.2901(4) 0.8594(4) 0.3896(3) 0.0279(18) Uani 1 1 d . . . C19C C 0.2776(4) 0.8970(4) 0.4188(3) 0.0287(18) Uani 1 1 d . . . H19C H 0.2813 0.8766 0.4506 0.034 Uiso 1 1 calc R . . C20C C 0.2591(4) 0.9659(4) 0.4013(3) 0.0257(17) Uani 1 1 d . . . C21C C 0.2508(4) 1.0029(4) 0.4362(3) 0.0280(17) Uani 1 1 d . . . H21E H 0.2178 1.0475 0.4262 0.034 Uiso 1 1 calc R . . H21F H 0.2292 0.9823 0.4675 0.034 Uiso 1 1 calc R . . C22C C 0.4660(7) 0.8292(6) 0.5191(5) 0.063(3) Uani 1 1 d . . . H22G H 0.4262 0.8373 0.5448 0.095 Uiso 1 1 calc R . . H22H H 0.5066 0.7915 0.5309 0.095 Uiso 1 1 calc R . . H22I H 0.4495 0.8217 0.4961 0.095 Uiso 1 1 calc R . . O23C O 0.4898(4) 0.8859(3) 0.4971(2) 0.0419(15) Uani 1 1 d . . . N24C N 0.5422(4) 0.9816(5) 0.4470(3) 0.046(2) Uani 1 1 d . . . H24C H 0.5664 0.9453 0.4651 0.055 Uiso 1 1 calc R . . C25C C 0.5774(5) 1.0305(6) 0.4218(3) 0.043(2) Uani 1 1 d . . . H25E H 0.6121 1.0257 0.4402 0.052 Uiso 1 1 calc R . . H25F H 0.5398 1.0735 0.4192 0.052 Uiso 1 1 calc R . . C26C C 0.5280(6) 1.1518(8) 0.2461(4) 0.068(4) Uani 1 1 d . . . H26G H 0.4979 1.1873 0.2595 0.102 Uiso 1 1 calc R . . H26H H 0.5679 1.1628 0.2232 0.102 Uiso 1 1 calc R . . H26I H 0.5476 1.1134 0.2707 0.102 Uiso 1 1 calc R . . O27C O 0.4838(3) 1.1397(3) 0.2234(2) 0.0429(16) Uani 1 1 d . . . N28C N 0.4113(5) 1.1070(4) 0.1831(3) 0.046(2) Uani 1 1 d . . . H28C H 0.4473 1.1210 0.1685 0.055 Uiso 1 1 calc R . . C29C C 0.3810(6) 1.0850(5) 0.1574(3) 0.041(2) Uani 1 1 d . . . H29E H 0.3902 1.1073 0.1240 0.049 Uiso 1 1 calc R . . H29F H 0.3279 1.0983 0.1673 0.049 Uiso 1 1 calc R . . C30C C 0.3035(5) 0.8795(5) 0.2632(3) 0.037(2) Uani 1 1 d . . . H30G H 0.2546 0.9081 0.2574 0.056 Uiso 1 1 calc R . . H30H H 0.3202 0.8461 0.2476 0.056 Uiso 1 1 calc R . . H30I H 0.3363 0.9040 0.2511 0.056 Uiso 1 1 calc R . . O31C O 0.3029(3) 0.8500(3) 0.3132(2) 0.0342(14) Uani 1 1 d . . . N32C N 0.3049(4) 0.7915(3) 0.4051(2) 0.0311(16) Uani 1 1 d . . . H32C H 0.2969 0.7734 0.3883 0.037 Uiso 1 1 calc R . . C33C C 0.3335(5) 0.7515(4) 0.4490(3) 0.034(2) Uani 1 1 d . . . H33E H 0.3271 0.7098 0.4579 0.041 Uiso 1 1 calc R . . H33F H 0.3041 0.7725 0.4736 0.041 Uiso 1 1 calc R . . N41C N 0.6979(4) 1.0207(4) 0.2802(3) 0.0411(19) Uani 1 1 d . . . C42C C 0.6921(5) 1.0661(5) 0.2989(4) 0.045(2) Uani 1 1 d . . . H42C H 0.7165 1.0954 0.2810 0.053 Uiso 1 1 calc R . . C43C C 0.6524(5) 1.0731(5) 0.3431(4) 0.046(2) Uani 1 1 d . . . H43C H 0.6483 1.1072 0.3534 0.055 Uiso 1 1 calc R . . C44C C 0.6185(4) 1.0263(5) 0.3720(3) 0.035(2) Uani 1 1 d . . . C45C C 0.6250(5) 0.9781(5) 0.3527(4) 0.044(2) Uani 1 1 d . . . H45C H 0.6023 0.9474 0.3700 0.052 Uiso 1 1 calc R . . C46C C 0.6654(6) 0.9760(6) 0.3078(4) 0.052(3) Uani 1 1 d . . . H46C H 0.6703 0.9427 0.2963 0.062 Uiso 1 1 calc R . . N51 N 0.4635(4) 0.8758(4) 0.1723(3) 0.0361(17) Uani 1 1 d . . . C52C C 0.4140(6) 0.9204(5) 0.1435(3) 0.046(2) Uani 1 1 d . . . H52C H 0.3978 0.9052 0.1260 0.055 Uiso 1 1 calc R . . C53C C 0.3859(6) 0.9869(5) 0.1384(3) 0.045(2) Uani 1 1 d . . . H53C H 0.3508 1.0148 0.1189 0.054 Uiso 1 1 calc R . . C54C C 0.4114(5) 1.0117(4) 0.1635(3) 0.0329(19) Uani 1 1 d . . . C55C C 0.4626(5) 0.9673(5) 0.1921(3) 0.037(2) Uani 1 1 d . . . H55C H 0.4814 0.9817 0.2088 0.044 Uiso 1 1 calc R . . C56C C 0.4866(5) 0.9006(5) 0.1965(3) 0.038(2) Uani 1 1 d . . . H56C H 0.5201 0.8718 0.2169 0.046 Uiso 1 1 calc R . . N61C N 0.5646(4) 0.7176(4) 0.4473(3) 0.0379(18) Uani 1 1 d . . . C62C C 0.5221(5) 0.6913(5) 0.4868(3) 0.038(2) Uani 1 1 d . . . H62C H 0.5427 0.6664 0.5141 0.046 Uiso 1 1 calc R . . C63C C 0.4490(5) 0.7008(5) 0.4871(3) 0.039(2) Uani 1 1 d . . . H63C H 0.4221 0.6813 0.5142 0.047 Uiso 1 1 calc R . . C64C C 0.4161(4) 0.7388(4) 0.4475(3) 0.0293(18) Uani 1 1 d . . . C65C C 0.4596(5) 0.7654(5) 0.4067(3) 0.036(2) Uani 1 1 d . . . H65C H 0.4402 0.7907 0.3790 0.043 Uiso 1 1 calc R . . C66C C 0.5330(5) 0.7526(5) 0.4092(3) 0.037(2) Uani 1 1 d . . . H66C H 0.5616 0.7699 0.3821 0.045 Uiso 1 1 calc R . . C1D C 0.8318(4) 0.3473(4) 0.3494(3) 0.0287(18) Uani 1 1 d . . . C2D C 0.8871(4) 0.3710(4) 0.3159(3) 0.0279(17) Uani 1 1 d . . . H2D H 0.8973 0.3687 0.2850 0.033 Uiso 1 1 calc R . . C3D C 0.9261(4) 0.3981(4) 0.3295(3) 0.0291(18) Uani 1 1 d . . . C4D C 0.9136(5) 0.3985(4) 0.3771(3) 0.034(2) Uani 1 1 d . . . C5D C 0.8584(5) 0.3761(5) 0.4095(3) 0.037(2) Uani 1 1 d . . . H5D H 0.8479 0.3784 0.4404 0.044 Uiso 1 1 calc R . . C6D C 0.8181(4) 0.3497(4) 0.3953(3) 0.0327(19) Uani 1 1 d . . . C7D C 0.7572(5) 0.3289(4) 0.4340(3) 0.0323(19) Uani 1 1 d . . . H7D1 H 0.7478 0.2961 0.4271 0.039 Uiso 1 1 calc R . . H7D2 H 0.7740 0.3099 0.4644 0.039 Uiso 1 1 calc R . . C8D C 0.6861(5) 0.3871(4) 0.4365(3) 0.0323(19) Uani 1 1 d . . . C9D C 0.6790(5) 0.4295(5) 0.4625(3) 0.034(2) Uani 1 1 d . . . H9D H 0.7163 0.4184 0.4793 0.041 Uiso 1 1 calc R . . C10D C 0.6194(5) 0.4855(5) 0.4638(3) 0.0325(19) Uani 1 1 d . . . C11D C 0.5592(5) 0.5041(4) 0.4394(3) 0.0295(18) Uani 1 1 d . . . C12D C 0.5661(5) 0.4619(4) 0.4146(3) 0.0336(19) Uani 1 1 d . . . H12D H 0.5275 0.4725 0.3989 0.040 Uiso 1 1 calc R . . C13D C 0.6266(5) 0.4051(4) 0.4117(3) 0.0289(18) Uani 1 1 d . . . C14D C 0.6283(4) 0.3661(4) 0.3808(3) 0.0298(18) Uani 1 1 d . . . H14G H 0.6617 0.3217 0.3911 0.036 Uiso 1 1 calc R . . H14H H 0.5793 0.3647 0.3851 0.036 Uiso 1 1 calc R . . C15D C 0.6529(5) 0.3951(4) 0.3286(3) 0.0297(18) Uani 1 1 d . . . C16D C 0.5980(5) 0.4470(4) 0.3023(3) 0.0306(18) Uani 1 1 d . . . H16D H 0.5489 0.4590 0.3170 0.037 Uiso 1 1 calc R . . C17D C 0.6163(5) 0.4802(4) 0.2554(3) 0.0299(18) Uani 1 1 d . . . C18D C 0.6902(4) 0.4610(4) 0.2319(3) 0.0293(18) Uani 1 1 d . . . C19D C 0.7437(4) 0.4085(4) 0.2575(3) 0.0282(18) Uani 1 1 d . . . H19D H 0.7921 0.3947 0.2421 0.034 Uiso 1 1 calc R . . C20D C 0.7267(4) 0.3760(4) 0.3055(3) 0.0271(17) Uani 1 1 d . . . C21D C 0.7890(4) 0.3220(4) 0.3304(3) 0.0286(18) Uani 1 1 d . . . H21G H 0.8233 0.2978 0.3086 0.034 Uiso 1 1 calc R . . H21H H 0.7687 0.2922 0.3566 0.034 Uiso 1 1 calc R . . C22D C 1.0106(6) 0.4067(6) 0.2563(4) 0.047(3) Uani 1 1 d . . . H22J H 1.0298 0.3601 0.2625 0.071 Uiso 1 1 calc R . . H22K H 1.0498 0.4238 0.2403 0.071 Uiso 1 1 calc R . . H22L H 0.9730 0.4252 0.2368 0.071 Uiso 1 1 calc R . . O23D O 0.9794(3) 0.4232(3) 0.3000(2) 0.0401(15) Uani 1 1 d . . . N24D N 0.9561(4) 0.4237(4) 0.3889(3) 0.046(2) Uani 1 1 d . . . H24D H 0.9923 0.4324 0.3682 0.056 Uiso 1 1 calc R . . C25D C 0.9423(4) 0.4358(5) 0.4341(3) 0.035(2) Uani 1 1 d . . . H25G H 0.9881 0.4330 0.4405 0.043 Uiso 1 1 calc R . . H25H H 0.9259 0.4021 0.4587 0.043 Uiso 1 1 calc R . . C26D C 0.6746(6) 0.5240(6) 0.5018(4) 0.055(3) Uani 1 1 d . . . H26J H 0.6938 0.4817 0.5233 0.082 Uiso 1 1 calc R . . H26K H 0.6626 0.5570 0.5170 0.082 Uiso 1 1 calc R . . H26L H 0.7112 0.5297 0.4743 0.082 Uiso 1 1 calc R . . O27D O 0.6091(4) 0.5292(3) 0.4882(2) 0.0433(16) Uani 1 1 d . . . N28D N 0.5005(4) 0.5617(4) 0.4419(3) 0.0383(18) Uani 1 1 d . . . H28D H 0.5011 0.5834 0.4589 0.046 Uiso 1 1 calc R . . C29D C 0.4389(5) 0.5867(5) 0.4175(3) 0.037(2) Uani 1 1 d . . . H29G H 0.3959 0.6116 0.4356 0.044 Uiso 1 1 calc R . . H29H H 0.4287 0.5500 0.4171 0.044 Uiso 1 1 calc R . . C30D C 0.4911(5) 0.5543(6) 0.2494(4) 0.053(3) Uani 1 1 d . . . H30J H 0.4703 0.5210 0.2571 0.079 Uiso 1 1 calc R . . H30K H 0.4635 0.5932 0.2282 0.079 Uiso 1 1 calc R . . H30L H 0.4888 0.5636 0.2778 0.079 Uiso 1 1 calc R . . O31D O 0.5667(3) 0.5322(3) 0.2273(2) 0.0413(15) Uani 1 1 d . . . N32D N 0.7054(4) 0.4938(4) 0.1842(3) 0.0392(18) Uani 1 1 d . . . H32D H 0.6692 0.5233 0.1702 0.047 Uiso 1 1 calc R . . C33D C 0.7796(5) 0.4803(5) 0.1571(3) 0.0336(19) Uani 1 1 d . . . H33G H 0.7758 0.4970 0.1237 0.040 Uiso 1 1 calc R . . H33H H 0.8041 0.4334 0.1641 0.040 Uiso 1 1 calc R . . N41D N 0.7772(4) 0.6251(4) 0.4422(3) 0.0401(18) Uani 1 1 d . . . C42D C 0.8108(5) 0.5828(5) 0.4789(3) 0.038(2) Uani 1 1 d . . . H42D H 0.7989 0.5948 0.5066 0.046 Uiso 1 1 calc R . . C43D C 0.8628(5) 0.5216(5) 0.4775(3) 0.038(2) Uani 1 1 d . . . H43D H 0.8836 0.4931 0.5043 0.046 Uiso 1 1 calc R . . C44D C 0.8839(5) 0.5028(5) 0.4357(3) 0.033(2) Uani 1 1 d . . . C45D C 0.8499(6) 0.5472(5) 0.3980(3) 0.045(2) Uani 1 1 d . . . H45D H 0.8621 0.5374 0.3694 0.053 Uiso 1 1 calc R . . C46D C 0.7976(7) 0.6062(5) 0.4025(4) 0.052(3) Uani 1 1 d . . . H46D H 0.7749 0.6349 0.3765 0.062 Uiso 1 1 calc R . . N51D N 0.4614(4) 0.7109(4) 0.2729(3) 0.0341(16) Uani 1 1 d . . . C52D C 0.3975(5) 0.6988(5) 0.2951(3) 0.038(2) Uani 1 1 d . . . H52D H 0.3577 0.7178 0.2788 0.045 Uiso 1 1 calc R . . C53D C 0.3897(5) 0.6588(5) 0.3416(3) 0.036(2) Uani 1 1 d . . . H53D H 0.3452 0.6517 0.3554 0.043 Uiso 1 1 calc R . . C54D C 0.4478(5) 0.6296(4) 0.3672(3) 0.0307(18) Uani 1 1 d . . . C55D C 0.5131(5) 0.6435(5) 0.3443(3) 0.040(2) Uani 1 1 d . . . H55D H 0.5532 0.6262 0.3601 0.048 Uiso 1 1 calc R . . C56D C 0.5172(5) 0.6830(5) 0.2981(3) 0.041(2) Uani 1 1 d . . . H56D H 0.5612 0.6908 0.2836 0.050 Uiso 1 1 calc R . . N61D N 0.9178(4) 0.5645(4) 0.1810(3) 0.0345(17) Uani 1 1 d . . . C62D C 0.9442(4) 0.5253(4) 0.1517(3) 0.034(2) Uani 1 1 d . . . H62D H 0.9926 0.5175 0.1359 0.041 Uiso 1 1 calc R . . C63D C 0.9018(5) 0.4970(5) 0.1446(3) 0.0324(19) Uani 1 1 d . . . H63D H 0.9224 0.4694 0.1253 0.039 Uiso 1 1 calc R . . C64D C 0.8282(4) 0.5096(4) 0.1663(3) 0.0284(18) Uani 1 1 d . . . C65D C 0.7995(5) 0.5511(5) 0.1952(3) 0.038(2) Uani 1 1 d . . . H65D H 0.7504 0.5615 0.2097 0.045 Uiso 1 1 calc R . . C66D C 0.8462(5) 0.5769(5) 0.2021(3) 0.037(2) Uani 1 1 d . . . H66D H 0.8271 0.6036 0.2220 0.045 Uiso 1 1 calc R . . I80A I 0.34534(3) 0.78187(4) 0.16492(2) 0.04496(17) Uani 1 1 d . . . B81A B 0.3486(5) 0.7516(5) 0.1039(3) 0.028(2) Uani 1 1 d . . . B82A B 0.2714(5) 0.7838(5) 0.0790(4) 0.032(2) Uani 1 1 d . . . H82A H 0.2170 0.8195 0.0878 0.039 Uiso 1 1 calc R . . B83A B 0.3479(5) 0.7965(5) 0.0402(4) 0.031(2) Uani 1 1 d . . . H83A H 0.3450 0.8468 0.0199 0.038 Uiso 1 1 calc R . . B84A B 0.3034(6) 0.7436(5) 0.0366(4) 0.033(2) Uani 1 1 d . . . H84A H 0.2656 0.7533 0.0131 0.039 Uiso 1 1 calc R . . B85A B 0.3036(5) 0.7000(5) 0.0999(4) 0.031(2) Uani 1 1 d . . . H85A H 0.2660 0.6759 0.1260 0.037 Uiso 1 1 calc R . . B86A B 0.4009(6) 0.7294(5) 0.0139(4) 0.034(2) Uani 1 1 d . . . H86A H 0.4213 0.7395 -0.0243 0.041 Uiso 1 1 calc R . . B87A B 0.3697(6) 0.6610(5) 0.0560(4) 0.034(2) Uani 1 1 d . . . H87A H 0.3659 0.6186 0.0508 0.040 Uiso 1 1 calc R . . B88A B 0.4021(5) 0.6683(5) 0.1031(4) 0.032(2) Uani 1 1 d . . . H88A H 0.4237 0.6310 0.1348 0.038 Uiso 1 1 calc R . . B89A B 0.4329(5) 0.7363(5) 0.0619(3) 0.030(2) Uani 1 1 d . . . H89A H 0.4777 0.7518 0.0615 0.036 Uiso 1 1 calc R . . C90A C 0.4486(5) 0.6688(4) 0.0509(3) 0.0315(18) Uani 1 1 d . . . C91A C 0.5238(5) 0.6240(5) 0.0400(3) 0.038(2) Uani 1 1 d . . . C92A C 0.5772(5) 0.6451(5) 0.0024(3) 0.039(2) Uani 1 1 d . . . H92A H 0.5632 0.6879 -0.0168 0.047 Uiso 1 1 calc R . . C93A C 0.6488(6) 0.6037(6) -0.0060(4) 0.049(3) Uani 1 1 d . . . H93A H 0.6825 0.6195 -0.0301 0.059 Uiso 1 1 calc R . . C94A C 0.6714(6) 0.5392(6) 0.0206(4) 0.053(3) Uani 1 1 d . . . H94A H 0.7198 0.5118 0.0142 0.063 Uiso 1 1 calc R . . C95A C 0.6213(6) 0.5150(5) 0.0574(5) 0.058(3) Uani 1 1 d . . . H95A H 0.6361 0.4717 0.0755 0.070 Uiso 1 1 calc R . . C96A C 0.5484(6) 0.5572(5) 0.0664(5) 0.057(3) Uani 1 1 d . . . H96A H 0.5151 0.5409 0.0904 0.068 Uiso 1 1 calc R . . I80B I 0.12798(4) 1.03989(3) 0.21027(2) 0.04296(15) Uani 1 1 d . . . B81B B 0.0655(5) 1.1375(5) 0.2219(4) 0.030(2) Uani 1 1 d . . . B82B B 0.0444(6) 1.1453(6) 0.2775(4) 0.042(3) Uani 1 1 d . . . H82B H 0.0564 1.1083 0.3114 0.050 Uiso 1 1 calc R . . B83B B 0.0954(6) 1.1905(5) 0.2367(4) 0.040(2) Uani 1 1 d . . . H83B H 0.1491 1.1832 0.2441 0.048 Uiso 1 1 calc R . . B84B B -0.0005(8) 1.2275(7) 0.2653(4) 0.054(3) Uani 1 1 d . . . H84B H -0.0218 1.2494 0.2948 0.064 Uiso 1 1 calc R . . B85B B -0.0314(7) 1.1741(6) 0.2501(4) 0.046(3) Uani 1 1 d . . . H85B H -0.0765 1.1544 0.2673 0.055 Uiso 1 1 calc R . . B86B B -0.0044(6) 1.1947(5) 0.1854(4) 0.038(2) Uani 1 1 d . . . H86B H -0.0247 1.1781 0.1644 0.045 Uiso 1 1 calc R . . B87B B -0.0514(7) 1.2598(6) 0.2163(4) 0.044(3) Uani 1 1 d . . . H87B H -0.1083 1.2947 0.2189 0.053 Uiso 1 1 calc R . . B88B B 0.0844(6) 1.2081(5) 0.1753(4) 0.034(2) Uani 1 1 d . . . H88B H 0.1320 1.2026 0.1467 0.040 Uiso 1 1 calc R . . B89B B 0.0381(7) 1.2709(6) 0.2070(4) 0.046(3) Uani 1 1 d . . . H89B H 0.0506 1.3143 0.2027 0.055 Uiso 1 1 calc R . . C90B C 0.0055(5) 1.2649(4) 0.1664(3) 0.035(2) Uani 1 1 d . . . C91B C -0.0110(5) 1.3178(4) 0.1205(3) 0.036(2) Uani 1 1 d . . . C92B C -0.0808(6) 1.3405(5) 0.1076(4) 0.049(3) Uani 1 1 d . . . H92B H -0.1160 1.3222 0.1269 0.058 Uiso 1 1 calc R . . C93B C -0.0980(7) 1.3909(6) 0.0657(4) 0.059(3) Uani 1 1 d . . . H93B H -0.1441 1.4054 0.0571 0.071 Uiso 1 1 calc R . . C94B C -0.0458(7) 1.4187(5) 0.0375(4) 0.056(3) Uani 1 1 d . . . H94B H -0.0574 1.4525 0.0102 0.067 Uiso 1 1 calc R . . C95B C 0.0233(7) 1.3965(5) 0.0496(4) 0.052(3) Uani 1 1 d . . . H95B H 0.0584 1.4151 0.0305 0.063 Uiso 1 1 calc R . . C96B C 0.0404(6) 1.3451(5) 0.0916(3) 0.044(2) Uani 1 1 d . . . H96B H 0.0872 1.3296 0.0995 0.053 Uiso 1 1 calc R . . I80C I 0.15092(3) 1.46517(4) 0.07545(3) 0.05192(18) Uani 1 1 d . . . B81C B 0.2117(6) 1.4724(6) 0.1225(4) 0.040(2) Uani 1 1 d . . . B82C B 0.1633(6) 1.5076(6) 0.1660(4) 0.042(3) Uani 1 1 d . . . H82C H 0.1035 1.5314 0.1758 0.051 Uiso 1 1 calc R . . B83C B 0.2277(7) 1.5412(6) 0.1280(4) 0.042(3) Uani 1 1 d . . . H83C H 0.2093 1.5937 0.1098 0.051 Uiso 1 1 calc R . . B84C B 0.2352(8) 1.4948(6) 0.1909(4) 0.050(3) Uani 1 1 d . . . H84C H 0.2229 1.5119 0.2221 0.060 Uiso 1 1 calc R . . B85C B 0.2182(8) 1.4268(7) 0.1836(4) 0.054(3) Uani 1 1 d . . . H85C H 0.1924 1.3914 0.2083 0.064 Uiso 1 1 calc R . . B86C B 0.2949(6) 1.4032(5) 0.1372(4) 0.036(2) Uani 1 1 d . . . H86C H 0.3089 1.3572 0.1292 0.044 Uiso 1 1 calc R . . B87C B 0.3019(6) 1.4831(6) 0.0980(4) 0.038(2) Uani 1 1 d . . . H87C H 0.3210 1.4987 0.0597 0.045 Uiso 1 1 calc R . . B88C B 0.3173(7) 1.4997(6) 0.1475(4) 0.045(3) Uani 1 1 d . . . H88C H 0.3486 1.5282 0.1480 0.053 Uiso 1 1 calc R . . B89C B 0.3108(7) 1.4190(6) 0.1869(4) 0.046(3) Uani 1 1 d . . . H89C H 0.3372 1.3852 0.2178 0.055 Uiso 1 1 calc R . . C90C C 0.3578(5) 1.4310(5) 0.1338(3) 0.036(2) Uani 1 1 d . . . C91C C 0.4382(5) 1.3967(5) 0.1192(4) 0.041(2) Uani 1 1 d . . . C92C C 0.4789(6) 1.4261(6) 0.0788(4) 0.053(3) Uani 1 1 d . . . H92C H 0.4566 1.4684 0.0609 0.064 Uiso 1 1 calc R . . C93C C 0.5539(7) 1.3913(7) 0.0652(5) 0.069(4) Uani 1 1 d . . . H93C H 0.5808 1.4112 0.0383 0.083 Uiso 1 1 calc R . . C94C C 0.5885(6) 1.3278(6) 0.0913(5) 0.058(3) Uani 1 1 d . . . H94C H 0.6378 1.3051 0.0819 0.070 Uiso 1 1 calc R . . C95C C 0.5486(7) 1.2998(7) 0.1306(5) 0.069(3) Uani 1 1 d . . . H95C H 0.5717 1.2577 0.1485 0.083 Uiso 1 1 calc R . . C96C C 0.4751(6) 1.3315(6) 0.1449(5) 0.058(3) Uani 1 1 d . . . H96C H 0.4493 1.3103 0.1716 0.070 Uiso 1 1 calc R . . I80D I 0.31439(6) 0.51160(4) 0.36611(3) 0.0636(2) Uani 1 1 d . . . B81D B 0.3369(6) 0.4107(5) 0.3683(3) 0.033(2) Uani 1 1 d . . . B82D B 0.2691(6) 0.3765(5) 0.3904(4) 0.037(2) Uani 1 1 d . . . H82D H 0.2108 0.3966 0.4059 0.045 Uiso 1 1 calc R . . B83D B 0.3062(7) 0.3809(7) 0.3325(4) 0.054(3) Uani 1 1 d . . . H83D H 0.2701 0.4077 0.3054 0.064 Uiso 1 1 calc R . . B84D B 0.3163(7) 0.3008(6) 0.3832(4) 0.049(3) Uani 1 1 d . . . H84D H 0.2876 0.2653 0.3953 0.059 Uiso 1 1 calc R . . B85D B 0.3471(6) 0.3345(5) 0.4172(4) 0.034(2) Uani 1 1 d . . . H85D H 0.3424 0.3257 0.4554 0.041 Uiso 1 1 calc R . . B86D B 0.3824(6) 0.3058(5) 0.3286(4) 0.035(2) Uani 1 1 d . . . H86D H 0.3858 0.2814 0.3032 0.042 Uiso 1 1 calc R . . B87D B 0.4107(6) 0.2721(6) 0.3880(4) 0.041(3) Uani 1 1 d . . . H87D H 0.4371 0.2215 0.4082 0.049 Uiso 1 1 calc R . . B88D B 0.4257(6) 0.3509(7) 0.3785(4) 0.045(3) Uani 1 1 d . . . H88D H 0.4635 0.3609 0.3920 0.054 Uiso 1 1 calc R . . B89D B 0.4008(6) 0.3810(5) 0.3194(4) 0.043(3) Uani 1 1 d . . . H89D H 0.4198 0.4143 0.2870 0.052 Uiso 1 1 calc R . . C90D C 0.4544(5) 0.3094(5) 0.3396(4) 0.047(2) Uani 1 1 d . . . C91D C 0.5346(6) 0.2795(5) 0.3183(4) 0.048(3) Uani 1 1 d . . . C92D C 0.5925(6) 0.2564(5) 0.3431(4) 0.053(3) Uani 1 1 d . . . H92D H 0.5817 0.2558 0.3747 0.063 Uiso 1 1 calc R . . C93D C 0.6676(6) 0.2337(6) 0.3220(5) 0.058(3) Uani 1 1 d . . . H93D H 0.7047 0.2185 0.3400 0.069 Uiso 1 1 calc R . . C94D C 0.6854(6) 0.2338(6) 0.2778(5) 0.067(4) Uani 1 1 d . . . H94D H 0.7349 0.2184 0.2645 0.081 Uiso 1 1 calc R . . C95D C 0.6273(7) 0.2581(6) 0.2488(5) 0.069(4) Uani 1 1 d . . . H95D H 0.6389 0.2593 0.2171 0.083 Uiso 1 1 calc R . . C96D C 0.5541(7) 0.2793(6) 0.2710(4) 0.062(3) Uani 1 1 d . . . H96D H 0.5165 0.2939 0.2535 0.074 Uiso 1 1 calc R . . N71A N 0.8743(6) 0.7928(6) 0.3011(4) 0.076(3) Uani 1 1 d . . . C72A C 0.9191(6) 0.7927(5) 0.3170(3) 0.044(2) Uani 1 1 d . . . C73A C 0.9749(6) 0.7907(5) 0.3387(4) 0.046(2) Uani 1 1 d . . . H73A H 0.9786 0.8332 0.3288 0.068 Uiso 1 1 calc R . . H73B H 1.0216 0.7600 0.3293 0.068 Uiso 1 1 calc R . . H73C H 0.9616 0.7775 0.3725 0.068 Uiso 1 1 calc R . . N71B N 0.7411(7) 0.8191(6) 0.1521(3) 0.078(3) Uani 1 1 d . . . C72B C 0.7603(5) 0.8377(5) 0.1127(3) 0.035(2) Uani 1 1 d . . . C73B C 0.7859(5) 0.8609(5) 0.0618(3) 0.044(2) Uani 1 1 d . . . H73D H 0.7838 0.9051 0.0540 0.066 Uiso 1 1 calc R . . H73E H 0.7548 0.8592 0.0442 0.066 Uiso 1 1 calc R . . H73F H 0.8359 0.8337 0.0539 0.066 Uiso 1 1 calc R . . N71C N 0.5656(7) 0.8901(8) 0.2855(4) 0.100(5) Uani 1 1 d . . . C72C C 0.5143(6) 0.9126(6) 0.3110(4) 0.051(3) Uani 1 1 d . . . C73C C 0.4501(6) 0.9447(5) 0.3402(4) 0.052(3) Uani 1 1 d . . . H73G H 0.4467 0.9889 0.3339 0.078 Uiso 1 1 calc R . . H73H H 0.4541 0.9221 0.3729 0.078 Uiso 1 1 calc R . . H73I H 0.4066 0.9445 0.3334 0.078 Uiso 1 1 calc R . . N71D N 0.7139(7) 0.6366(5) 0.2959(4) 0.074(3) Uani 1 1 d . . . C72D C 0.7172(5) 0.5844(5) 0.3121(3) 0.040(2) Uani 1 1 d . . . C73D C 0.7215(6) 0.5165(5) 0.3325(4) 0.049(3) Uani 1 1 d . . . H73J H 0.6867 0.5096 0.3210 0.073 Uiso 1 1 calc R . . H73K H 0.7100 0.5068 0.3663 0.073 Uiso 1 1 calc R . . H73L H 0.7705 0.4885 0.3236 0.073 Uiso 1 1 calc R . . N71E N 0.6989(5) 0.7673(5) 0.3532(3) 0.052(2) Uani 1 1 d . . . C72E C 0.7151(5) 0.7757(5) 0.3135(3) 0.039(2) Uani 1 1 d . . . C73E C 0.7362(6) 0.7865(6) 0.2622(3) 0.052(3) Uani 1 1 d . . . H73M H 0.7890 0.7722 0.2541 0.078 Uiso 1 1 calc R . . H73N H 0.7157 0.8322 0.2465 0.078 Uiso 1 1 calc R . . H73O H 0.7175 0.7623 0.2524 0.078 Uiso 1 1 calc R . . N71F N 0.7346(6) 1.1471(6) 0.1740(4) 0.077(3) Uani 1 1 d . . . C72F C 0.7722(7) 1.1749(6) 0.1656(5) 0.064(3) Uani 1 1 d . . . C73F C 0.8210(9) 1.2105(10) 0.1578(7) 0.111(6) Uani 1 1 d . . . H73P H 0.7934 1.2497 0.1674 0.167 Uiso 1 1 calc R . . H73Q H 0.8415 1.2216 0.1249 0.167 Uiso 1 1 calc R . . H73R H 0.8602 1.1837 0.1761 0.167 Uiso 1 1 calc R . . N71G N 1.1191(9) 0.3419(9) 0.3530(7) 0.129(6) Uani 1 1 d . . . C72G C 1.1618(9) 0.3102(7) 0.3295(6) 0.090(5) Uani 1 1 d . . . C73G C 1.2182(13) 0.2751(8) 0.2960(7) 0.150(11) Uani 1 1 d . . . H73S H 1.2273 0.3060 0.2665 0.225 Uiso 1 1 calc R . . H73T H 1.2004 0.2462 0.2910 0.225 Uiso 1 1 calc R . . H73U H 1.2632 0.2503 0.3089 0.225 Uiso 1 1 calc R . . N71H N 1.1142(6) 0.1608(6) 0.4472(4) 0.070(3) Uani 1 1 d . . . C72H C 1.0677(6) 0.1840(6) 0.4257(4) 0.054(3) Uani 1 1 d . . . C73H C 1.0047(10) 0.2103(9) 0.4012(6) 0.100(6) Uani 1 1 d . . . H73V H 0.9894 0.1754 0.4035 0.150 Uiso 1 1 calc R . . H73W H 1.0186 0.2311 0.3685 0.150 Uiso 1 1 calc R . . H73$ H 0.9647 0.2415 0.4154 0.150 Uiso 1 1 calc R . . N71I N 0.9266(8) 0.0895(7) 0.4953(5) 0.097(4) Uani 1 1 d . . . C72I C 0.9302(7) 0.0543(7) 0.5318(5) 0.065(3) Uani 1 1 d . . . C73I C 0.9352(6) 0.0094(6) 0.5783(5) 0.062(3) Uani 1 1 d . . . H1 H 0.9447 -0.0335 0.5768 0.093 Uiso 1 1 calc R . . H73 H 0.8895 0.0228 0.5990 0.093 Uiso 1 1 calc R . . H2 H 0.9747 0.0088 0.5902 0.093 Uiso 1 1 calc R . . N71J N 0.7317(7) 0.1665(7) 0.4446(4) 0.087(4) Uani 1 1 d . . . C72J C 0.7853(7) 0.1499(6) 0.4217(4) 0.057(3) Uani 1 1 d . . . C73J C 0.8567(7) 0.1270(7) 0.3915(5) 0.071(4) Uani 1 1 d . . . H3 H 0.8745 0.1626 0.3747 0.106 Uiso 1 1 calc R . . H4 H 0.8501 0.1104 0.3694 0.106 Uiso 1 1 calc R . . H5 H 0.8919 0.0929 0.4109 0.106 Uiso 1 1 calc R . . N71K N 0.7169(9) 0.3638(8) 0.1441(6) 0.112(5) Uani 1 1 d . . . C72K C 0.6571(9) 0.3891(7) 0.1605(5) 0.076(4) Uani 1 1 d . . . C73K C 0.5804(10) 0.4184(8) 0.1809(6) 0.095(5) Uani 1 1 d . . . H6 H 0.5738 0.4587 0.1857 0.142 Uiso 1 1 calc R . . H7 H 0.5684 0.3890 0.2107 0.142 Uiso 1 1 calc R . . H8 H 0.5483 0.4267 0.1598 0.142 Uiso 1 1 calc R . . N71L N 0.8638(6) 0.2330(6) 0.0343(5) 0.085(4) Uani 1 1 d . . . C72L C 0.8220(7) 0.2853(7) 0.0238(5) 0.066(3) Uani 1 1 d . . . C73L C 0.7707(7) 0.3538(7) 0.0092(5) 0.070(4) Uani 1 1 d . . . H9 H 0.7515 0.3712 0.0358 0.106 Uiso 1 1 calc R . . H10 H 0.7307 0.3547 -0.0023 0.106 Uiso 1 1 calc R . . H11 H 0.7970 0.3797 -0.0154 0.106 Uiso 1 1 calc R . . N71M N 0.3393(10) 1.2377(6) 0.0707(5) 0.106(5) Uani 1 1 d . . . C72M C 0.3010(9) 1.2478(6) 0.1053(6) 0.073(4) Uani 1 1 d . . . C73M C 0.2554(8) 1.2563(7) 0.1494(6) 0.089(5) Uani 1 1 d . . . H12 H 0.2548 1.2146 0.1706 0.134 Uiso 1 1 calc R . . H13 H 0.2060 1.2842 0.1441 0.134 Uiso 1 1 calc R . . H14 H 0.2749 1.2757 0.1630 0.134 Uiso 1 1 calc R . . 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 Ag1 0.0340(4) 0.0680(6) 0.0520(5) -0.0200(4) -0.0041(3) -0.0224(4) Ag2 0.0355(4) 0.0474(4) 0.0366(4) -0.0089(3) -0.0030(3) -0.0185(3) Ag3 0.0463(4) 0.0470(4) 0.0417(4) -0.0100(3) -0.0142(3) -0.0255(4) Ag4 0.0361(4) 0.0418(4) 0.0547(4) -0.0103(3) -0.0138(3) -0.0215(3) C1A 0.016(3) 0.037(5) 0.037(5) -0.011(4) -0.001(3) -0.016(3) C2A 0.030(4) 0.028(5) 0.031(4) -0.008(4) 0.003(3) -0.014(4) C3A 0.030(4) 0.039(5) 0.038(5) -0.021(4) 0.011(4) -0.021(4) C4A 0.018(4) 0.042(5) 0.037(5) -0.016(4) 0.002(3) -0.017(4) C5A 0.023(4) 0.027(4) 0.036(5) -0.010(4) -0.001(3) -0.015(3) C6A 0.019(4) 0.037(5) 0.034(4) -0.017(4) 0.004(3) -0.018(3) C7A 0.025(4) 0.034(5) 0.034(4) -0.010(4) 0.001(3) -0.023(4) C8A 0.018(4) 0.034(5) 0.038(5) -0.021(4) 0.000(3) -0.015(3) C9A 0.030(4) 0.028(4) 0.029(4) -0.013(3) -0.002(3) -0.014(4) C10A 0.036(5) 0.031(5) 0.038(5) -0.014(4) -0.002(4) -0.020(4) C11A 0.026(4) 0.023(4) 0.039(5) -0.014(4) -0.001(3) -0.014(3) C12A 0.032(4) 0.039(5) 0.033(4) -0.017(4) 0.002(4) -0.022(4) C13A 0.024(4) 0.035(5) 0.035(4) -0.015(4) -0.003(3) -0.018(4) C14A 0.027(4) 0.041(5) 0.038(5) -0.019(4) -0.003(4) -0.020(4) C15A 0.022(4) 0.035(5) 0.029(4) -0.013(4) -0.006(3) -0.014(3) C16A 0.023(4) 0.033(5) 0.022(4) -0.005(3) -0.004(3) -0.011(3) C17A 0.025(4) 0.043(5) 0.030(4) -0.004(4) -0.004(3) -0.019(4) C18A 0.025(4) 0.029(4) 0.025(4) -0.004(3) -0.008(3) -0.015(3) C19A 0.024(4) 0.040(5) 0.031(4) -0.013(4) -0.004(3) -0.016(4) C20A 0.020(4) 0.034(5) 0.030(4) -0.007(4) -0.006(3) -0.013(3) C21A 0.022(4) 0.035(5) 0.032(4) -0.008(4) -0.001(3) -0.017(4) C22A 0.165(16) 0.037(7) 0.057(8) -0.019(6) -0.018(9) -0.023(8) O23A 0.063(4) 0.036(4) 0.039(4) -0.016(3) -0.006(3) -0.019(3) N24A 0.034(4) 0.041(4) 0.031(4) -0.015(3) -0.005(3) -0.014(3) C25A 0.032(4) 0.052(6) 0.031(5) -0.017(4) 0.003(4) -0.023(4) C26A 0.052(6) 0.060(7) 0.044(6) -0.006(5) -0.013(5) -0.022(5) O27A 0.034(3) 0.040(4) 0.047(4) -0.012(3) -0.004(3) -0.014(3) N28A 0.032(4) 0.028(4) 0.043(4) -0.011(3) -0.003(3) -0.017(3) C29A 0.026(4) 0.048(6) 0.042(5) -0.027(4) 0.007(4) -0.021(4) C30A 0.040(5) 0.061(7) 0.066(7) -0.023(6) 0.016(5) -0.037(5) O31A 0.026(3) 0.037(4) 0.041(3) -0.010(3) 0.002(3) -0.020(3) N32A 0.033(4) 0.041(4) 0.037(4) -0.013(3) -0.005(3) -0.025(3) C33A 0.035(4) 0.033(5) 0.034(4) -0.006(4) -0.008(4) -0.022(4) N41A 0.032(4) 0.057(6) 0.042(4) -0.013(4) -0.004(3) -0.024(4) C42A 0.037(5) 0.040(6) 0.046(6) -0.006(5) -0.003(4) -0.009(4) C43A 0.031(4) 0.044(6) 0.045(5) -0.016(4) 0.009(4) -0.023(4) C44A 0.026(4) 0.040(5) 0.035(5) -0.017(4) -0.004(3) -0.015(4) C45A 0.041(5) 0.045(6) 0.045(5) 0.002(4) -0.015(4) -0.029(5) C46A 0.037(5) 0.065(7) 0.047(6) -0.008(5) -0.004(4) -0.035(5) N51A 0.029(4) 0.048(5) 0.045(4) -0.019(4) -0.001(3) -0.022(4) C52A 0.029(4) 0.042(5) 0.039(5) -0.015(4) 0.001(4) -0.020(4) C53A 0.031(4) 0.046(6) 0.039(5) -0.023(4) 0.002(4) -0.018(4) C54A 0.021(4) 0.037(5) 0.042(5) -0.021(4) 0.000(3) -0.014(4) C55A 0.048(5) 0.059(6) 0.036(5) -0.022(5) 0.007(4) -0.040(5) C56A 0.037(5) 0.053(6) 0.047(6) -0.023(5) 0.003(4) -0.029(5) N61A 0.045(4) 0.039(4) 0.030(4) -0.004(3) -0.007(3) -0.025(4) C62A 0.033(4) 0.035(5) 0.039(5) -0.015(4) -0.006(4) -0.017(4) C63A 0.032(4) 0.045(6) 0.035(5) -0.011(4) -0.009(4) -0.018(4) C64A 0.027(4) 0.036(5) 0.039(5) -0.010(4) -0.004(4) -0.021(4) C65A 0.045(5) 0.043(6) 0.045(6) -0.017(5) -0.014(4) -0.013(5) C66A 0.060(7) 0.036(6) 0.051(6) -0.006(5) -0.027(5) -0.014(5) C1B 0.023(4) 0.040(5) 0.029(4) -0.002(4) -0.016(3) -0.015(4) C2B 0.033(5) 0.036(5) 0.049(5) -0.001(4) -0.023(4) -0.016(4) C3B 0.020(4) 0.036(5) 0.039(5) 0.007(4) -0.014(3) -0.015(4) C4B 0.025(4) 0.049(6) 0.030(4) -0.007(4) -0.009(3) -0.015(4) C5B 0.033(4) 0.034(5) 0.032(4) -0.003(4) -0.014(4) -0.019(4) C6B 0.027(4) 0.036(5) 0.026(4) -0.001(4) -0.016(3) -0.014(4) C7B 0.033(4) 0.029(5) 0.032(4) -0.007(4) -0.008(3) -0.018(4) C8B 0.024(4) 0.028(4) 0.028(4) 0.000(3) -0.003(3) -0.018(3) C9B 0.022(4) 0.032(5) 0.026(4) 0.000(3) -0.004(3) -0.014(3) C10B 0.027(4) 0.026(4) 0.032(4) -0.007(3) -0.007(3) -0.013(3) C11B 0.029(4) 0.027(4) 0.033(4) -0.004(3) -0.010(3) -0.016(4) C12B 0.022(4) 0.023(4) 0.033(4) -0.003(3) -0.006(3) -0.012(3) C13B 0.027(4) 0.038(5) 0.018(4) -0.003(3) 0.000(3) -0.023(4) C14B 0.023(4) 0.034(5) 0.025(4) -0.005(3) -0.001(3) -0.016(4) C15B 0.022(4) 0.035(5) 0.029(4) -0.008(4) -0.002(3) -0.016(4) C16B 0.020(4) 0.039(5) 0.032(4) -0.012(4) -0.003(3) -0.014(4) C17B 0.022(4) 0.033(5) 0.034(4) -0.009(4) -0.004(3) -0.010(4) C18B 0.027(4) 0.028(5) 0.043(5) -0.007(4) 0.000(4) -0.014(4) C19B 0.029(4) 0.035(5) 0.035(5) -0.005(4) -0.006(4) -0.018(4) C20B 0.025(4) 0.030(5) 0.032(4) -0.002(4) -0.010(3) -0.013(3) C21B 0.037(5) 0.028(4) 0.027(4) 0.000(3) -0.016(4) -0.015(4) C22B 0.050(6) 0.059(7) 0.041(5) 0.006(5) -0.013(5) -0.038(5) O23B 0.030(3) 0.059(5) 0.047(4) 0.003(3) -0.005(3) -0.032(3) N24B 0.028(4) 0.062(6) 0.042(5) -0.013(4) -0.002(3) -0.024(4) C25B 0.027(4) 0.049(6) 0.038(5) -0.006(4) -0.007(4) -0.008(4) C26B 0.039(5) 0.041(6) 0.048(6) -0.022(5) -0.005(4) -0.012(4) O27B 0.033(3) 0.040(4) 0.051(4) -0.016(3) -0.014(3) -0.011(3) N28B 0.032(4) 0.030(4) 0.049(5) -0.010(3) -0.019(3) -0.012(3) C29B 0.026(4) 0.034(5) 0.056(6) -0.011(4) -0.012(4) -0.015(4) C30B 0.039(5) 0.042(6) 0.048(6) -0.010(4) -0.022(4) -0.012(4) O31B 0.031(3) 0.040(4) 0.042(4) -0.002(3) -0.014(3) -0.013(3) N32B 0.023(4) 0.038(5) 0.048(5) 0.004(4) -0.006(3) -0.013(3) C33B 0.037(5) 0.033(5) 0.040(5) -0.002(4) -0.005(4) -0.021(4) N41B 0.033(4) 0.047(5) 0.049(5) -0.018(4) -0.003(4) -0.017(4) C42B 0.039(5) 0.040(6) 0.069(7) -0.022(5) -0.004(5) -0.015(5) C43B 0.031(5) 0.035(5) 0.051(6) -0.010(4) -0.005(4) -0.009(4) C44B 0.028(4) 0.037(5) 0.029(4) -0.005(4) -0.001(3) -0.011(4) C45B 0.038(5) 0.028(5) 0.058(6) -0.014(4) -0.015(4) -0.006(4) C46B 0.046(6) 0.039(6) 0.043(5) -0.008(4) -0.014(4) -0.009(5) N51B 0.035(4) 0.039(4) 0.046(5) -0.004(4) -0.019(3) -0.019(4) C52B 0.031(5) 0.042(6) 0.056(6) -0.013(5) -0.022(4) -0.010(4) C53B 0.024(4) 0.034(5) 0.067(6) -0.011(5) -0.019(4) -0.013(4) C54B 0.026(4) 0.032(5) 0.032(4) -0.008(4) -0.012(3) -0.011(4) C55B 0.025(4) 0.031(5) 0.048(5) -0.003(4) -0.014(4) -0.010(4) C56B 0.021(4) 0.051(6) 0.043(5) 0.001(4) -0.005(4) -0.018(4) N61B 0.030(4) 0.045(5) 0.037(4) -0.002(4) -0.005(3) -0.019(4) C62B 0.037(5) 0.044(6) 0.036(5) -0.002(4) -0.009(4) -0.025(4) C63B 0.033(5) 0.042(5) 0.045(5) -0.011(4) -0.007(4) -0.025(4) C64B 0.024(4) 0.027(5) 0.040(5) -0.003(4) -0.003(4) -0.012(4) C65B 0.032(5) 0.042(5) 0.042(5) -0.009(4) -0.008(4) -0.023(4) C66B 0.044(5) 0.053(6) 0.046(6) -0.013(5) -0.016(4) -0.027(5) C1C 0.027(4) 0.037(5) 0.025(4) -0.014(4) -0.004(3) -0.015(4) C2C 0.033(4) 0.041(5) 0.024(4) -0.012(4) -0.005(3) -0.015(4) C3C 0.031(4) 0.038(5) 0.034(5) -0.020(4) -0.009(4) -0.009(4) C4C 0.030(4) 0.052(6) 0.036(5) -0.023(4) -0.003(4) -0.017(4) C5C 0.031(4) 0.043(5) 0.031(4) -0.013(4) -0.002(4) -0.022(4) C6C 0.023(4) 0.033(5) 0.027(4) -0.015(3) -0.003(3) -0.010(3) C7C 0.029(4) 0.029(5) 0.047(5) -0.015(4) -0.007(4) -0.011(4) C8C 0.026(4) 0.014(4) 0.038(5) -0.007(3) -0.005(3) -0.004(3) C9C 0.028(4) 0.031(5) 0.038(5) -0.012(4) -0.006(4) -0.012(4) C10C 0.031(4) 0.032(5) 0.033(5) -0.006(4) 0.000(4) -0.018(4) C11C 0.036(5) 0.024(4) 0.031(4) -0.003(4) -0.001(4) -0.012(4) C12C 0.036(5) 0.035(5) 0.036(5) -0.006(4) -0.007(4) -0.020(4) C13C 0.027(4) 0.016(4) 0.035(4) -0.004(3) -0.006(3) -0.007(3) C14C 0.022(4) 0.033(5) 0.029(4) -0.002(4) -0.009(3) -0.012(3) C15C 0.022(4) 0.034(5) 0.029(4) -0.007(3) -0.007(3) -0.015(3) C16C 0.023(4) 0.039(5) 0.028(4) -0.004(4) -0.006(3) -0.017(4) C17C 0.015(3) 0.032(5) 0.041(5) -0.013(4) -0.005(3) -0.013(3) C18C 0.017(4) 0.039(5) 0.036(5) -0.015(4) 0.001(3) -0.017(3) C19C 0.028(4) 0.040(5) 0.026(4) -0.010(4) -0.003(3) -0.019(4) C20C 0.015(3) 0.034(5) 0.032(4) -0.012(4) -0.002(3) -0.011(3) C21C 0.025(4) 0.031(5) 0.030(4) -0.012(4) 0.000(3) -0.011(4) C22C 0.068(8) 0.046(7) 0.084(9) -0.005(6) -0.048(7) -0.015(6) O23C 0.049(4) 0.040(4) 0.042(4) -0.006(3) -0.024(3) -0.014(3) N24C 0.032(4) 0.069(6) 0.041(4) -0.009(4) -0.010(3) -0.025(4) C25C 0.034(5) 0.071(7) 0.047(6) -0.031(5) -0.005(4) -0.027(5) C26C 0.049(6) 0.118(11) 0.059(7) -0.023(7) 0.005(5) -0.060(8) O27C 0.033(3) 0.054(4) 0.044(4) -0.011(3) 0.002(3) -0.025(3) N28C 0.058(5) 0.053(5) 0.033(4) -0.012(4) 0.003(4) -0.034(4) C29C 0.047(5) 0.039(6) 0.037(5) -0.010(4) -0.003(4) -0.021(5) C30C 0.038(5) 0.056(6) 0.029(5) -0.019(4) -0.002(4) -0.024(5) O31C 0.030(3) 0.048(4) 0.038(3) -0.021(3) -0.002(3) -0.021(3) N32C 0.033(4) 0.031(4) 0.036(4) -0.002(3) -0.010(3) -0.022(3) C33C 0.035(5) 0.035(5) 0.040(5) -0.005(4) -0.006(4) -0.026(4) N41C 0.036(4) 0.057(5) 0.044(5) -0.022(4) -0.002(3) -0.026(4) C42C 0.032(5) 0.043(6) 0.059(6) -0.019(5) 0.004(4) -0.017(4) C43C 0.041(5) 0.050(6) 0.063(7) -0.026(5) -0.004(5) -0.026(5) C44C 0.020(4) 0.047(6) 0.045(5) -0.018(4) -0.008(4) -0.011(4) C45C 0.044(5) 0.052(6) 0.050(6) -0.021(5) -0.002(4) -0.030(5) C46C 0.064(7) 0.062(7) 0.052(6) -0.022(5) 0.002(5) -0.047(6) N51 0.035(4) 0.044(5) 0.032(4) -0.005(3) -0.009(3) -0.019(4) C52C 0.059(6) 0.049(6) 0.042(5) -0.007(5) -0.024(5) -0.024(5) C53C 0.050(6) 0.049(6) 0.040(5) 0.001(5) -0.023(5) -0.024(5) C54C 0.035(5) 0.040(5) 0.024(4) -0.002(4) -0.002(3) -0.021(4) C55C 0.036(5) 0.049(6) 0.035(5) -0.014(4) -0.009(4) -0.019(4) C56C 0.034(5) 0.047(6) 0.038(5) -0.013(4) -0.013(4) -0.012(4) N61C 0.033(4) 0.051(5) 0.040(4) -0.008(4) -0.012(3) -0.024(4) C62C 0.042(5) 0.040(5) 0.038(5) 0.003(4) -0.019(4) -0.023(4) C63C 0.041(5) 0.044(6) 0.038(5) 0.004(4) -0.012(4) -0.029(5) C64C 0.029(4) 0.028(5) 0.035(5) -0.003(4) -0.011(3) -0.014(4) C65C 0.032(4) 0.038(5) 0.038(5) -0.002(4) -0.010(4) -0.016(4) C66C 0.032(4) 0.054(6) 0.030(5) -0.002(4) -0.002(4) -0.029(4) C1D 0.027(4) 0.027(4) 0.038(5) -0.005(4) -0.010(3) -0.016(4) C2D 0.024(4) 0.025(4) 0.040(5) -0.012(4) -0.006(3) -0.011(3) C3D 0.028(4) 0.025(4) 0.039(5) -0.010(4) -0.005(4) -0.013(4) C4D 0.029(4) 0.039(5) 0.046(5) -0.017(4) -0.002(4) -0.021(4) C5D 0.034(5) 0.049(6) 0.039(5) -0.019(4) -0.003(4) -0.023(4) C6D 0.024(4) 0.030(5) 0.046(5) -0.005(4) -0.008(4) -0.015(4) C7D 0.037(5) 0.036(5) 0.033(5) -0.007(4) -0.009(4) -0.023(4) C8D 0.037(5) 0.041(5) 0.028(4) -0.004(4) 0.001(4) -0.030(4) C9D 0.036(5) 0.051(6) 0.027(4) -0.008(4) -0.001(4) -0.031(5) C10D 0.034(5) 0.046(5) 0.025(4) -0.007(4) 0.004(3) -0.029(4) C11D 0.031(4) 0.032(5) 0.025(4) -0.005(3) 0.000(3) -0.016(4) C12D 0.035(5) 0.043(5) 0.027(4) -0.004(4) -0.001(4) -0.025(4) C13D 0.032(4) 0.034(5) 0.029(4) -0.006(4) 0.000(3) -0.025(4) C14D 0.025(4) 0.033(5) 0.041(5) -0.015(4) -0.002(3) -0.017(4) C15D 0.035(4) 0.029(5) 0.040(5) -0.013(4) -0.006(4) -0.022(4) C16D 0.025(4) 0.036(5) 0.039(5) -0.017(4) -0.001(3) -0.016(4) C17D 0.031(4) 0.031(5) 0.037(5) -0.012(4) -0.012(4) -0.013(4) C18D 0.022(4) 0.037(5) 0.033(4) -0.010(4) -0.005(3) -0.014(4) C19D 0.022(4) 0.035(5) 0.036(5) -0.013(4) -0.008(3) -0.014(4) C20D 0.025(4) 0.032(5) 0.037(5) -0.013(4) -0.006(3) -0.017(4) C21D 0.027(4) 0.035(5) 0.033(4) -0.013(4) -0.003(3) -0.017(4) C22D 0.043(5) 0.065(7) 0.047(6) -0.018(5) 0.002(5) -0.036(5) O23D 0.029(3) 0.055(4) 0.047(4) -0.016(3) 0.006(3) -0.030(3) N24D 0.037(4) 0.070(6) 0.059(5) -0.034(5) 0.001(4) -0.035(4) C25D 0.022(4) 0.047(6) 0.049(5) -0.025(5) -0.002(4) -0.016(4) C26D 0.051(6) 0.083(8) 0.064(7) -0.037(6) -0.004(5) -0.044(6) O27D 0.042(4) 0.058(4) 0.045(4) -0.022(3) -0.001(3) -0.030(3) N28D 0.043(4) 0.041(5) 0.033(4) -0.012(3) -0.002(3) -0.017(4) C29D 0.031(4) 0.048(6) 0.030(5) -0.006(4) 0.001(4) -0.021(4) C30D 0.028(5) 0.068(8) 0.053(6) -0.018(6) -0.010(4) -0.004(5) O31D 0.034(3) 0.044(4) 0.046(4) -0.006(3) -0.010(3) -0.017(3) N32D 0.031(4) 0.050(5) 0.039(4) -0.004(4) -0.009(3) -0.022(4) C33D 0.037(5) 0.043(5) 0.029(4) -0.008(4) -0.003(4) -0.025(4) N41D 0.042(4) 0.049(5) 0.042(4) -0.010(4) -0.014(4) -0.026(4) C42D 0.031(4) 0.051(6) 0.049(6) -0.023(5) -0.009(4) -0.020(4) C43D 0.037(5) 0.044(6) 0.045(5) -0.019(4) -0.017(4) -0.011(4) C44D 0.030(4) 0.047(6) 0.039(5) -0.012(4) -0.010(4) -0.027(4) C45D 0.051(6) 0.058(7) 0.029(5) -0.013(5) 0.000(4) -0.027(5) C46D 0.072(8) 0.050(7) 0.038(6) -0.003(5) -0.022(5) -0.025(6) N51D 0.029(4) 0.042(4) 0.039(4) -0.011(3) -0.002(3) -0.022(3) C52D 0.029(4) 0.052(6) 0.040(5) -0.010(4) -0.008(4) -0.022(4) C53D 0.025(4) 0.040(5) 0.045(5) -0.007(4) -0.004(4) -0.018(4) C54D 0.030(4) 0.033(5) 0.036(5) -0.012(4) -0.001(4) -0.018(4) C55D 0.038(5) 0.052(6) 0.039(5) -0.001(4) -0.007(4) -0.032(5) C56D 0.025(4) 0.059(6) 0.044(5) -0.005(5) -0.005(4) -0.026(4) N61D 0.035(4) 0.042(4) 0.038(4) -0.010(3) -0.013(3) -0.020(3) C62D 0.020(4) 0.041(5) 0.040(5) -0.014(4) 0.004(3) -0.013(4) C63D 0.028(4) 0.042(5) 0.032(4) -0.012(4) -0.008(3) -0.013(4) C64D 0.025(4) 0.034(5) 0.028(4) 0.001(3) -0.010(3) -0.016(4) C65D 0.034(5) 0.042(6) 0.040(5) -0.012(4) -0.008(4) -0.015(4) C66D 0.034(5) 0.044(6) 0.037(5) -0.010(4) -0.001(4) -0.020(4) I80A 0.0332(3) 0.0761(5) 0.0475(4) -0.0355(3) -0.0036(3) -0.0259(3) B81A 0.020(4) 0.051(6) 0.025(5) -0.018(4) 0.002(3) -0.022(4) B82A 0.030(5) 0.037(6) 0.040(6) -0.016(5) -0.004(4) -0.017(4) B83A 0.034(5) 0.029(5) 0.038(5) -0.011(4) -0.004(4) -0.018(4) B84A 0.035(5) 0.037(6) 0.034(5) -0.006(4) -0.009(4) -0.021(5) B85A 0.030(5) 0.038(6) 0.036(5) -0.010(4) -0.010(4) -0.020(4) B86A 0.033(5) 0.031(5) 0.044(6) -0.011(5) -0.004(4) -0.018(4) B87A 0.040(5) 0.033(5) 0.047(6) -0.017(5) -0.012(5) -0.022(5) B88A 0.030(5) 0.037(6) 0.033(5) -0.006(4) -0.006(4) -0.019(4) B89A 0.032(5) 0.032(5) 0.034(5) -0.013(4) -0.003(4) -0.018(4) C90A 0.035(4) 0.028(5) 0.040(5) -0.010(4) -0.010(4) -0.016(4) C91A 0.047(5) 0.050(6) 0.029(5) -0.010(4) -0.008(4) -0.030(5) C92A 0.040(5) 0.044(6) 0.042(5) -0.020(4) -0.004(4) -0.017(4) C93A 0.049(6) 0.063(7) 0.048(6) -0.032(5) 0.008(5) -0.030(6) C94A 0.037(5) 0.056(7) 0.073(8) -0.037(6) -0.006(5) -0.008(5) C95A 0.041(6) 0.031(6) 0.088(9) -0.018(6) -0.003(6) -0.003(5) C96A 0.055(6) 0.020(5) 0.085(8) -0.007(5) 0.000(6) -0.016(5) I80B 0.0538(4) 0.0298(3) 0.0377(3) -0.0068(3) -0.0029(3) -0.0126(3) B81B 0.026(5) 0.030(5) 0.036(5) -0.013(4) -0.004(4) -0.011(4) B82B 0.047(6) 0.049(7) 0.033(6) -0.017(5) -0.005(5) -0.017(5) B83B 0.046(6) 0.038(6) 0.045(6) -0.008(5) -0.017(5) -0.019(5) B84B 0.070(8) 0.051(8) 0.031(6) -0.010(5) -0.020(6) -0.006(6) B85B 0.043(6) 0.052(7) 0.042(6) -0.020(6) 0.004(5) -0.019(6) B86B 0.035(5) 0.038(6) 0.046(6) -0.015(5) -0.010(5) -0.014(5) B87B 0.049(7) 0.037(6) 0.034(6) -0.019(5) -0.004(5) 0.001(5) B88B 0.047(6) 0.024(5) 0.037(5) -0.006(4) -0.017(5) -0.014(4) B89B 0.061(7) 0.037(6) 0.047(7) -0.010(5) -0.026(6) -0.014(6) C90B 0.039(5) 0.032(5) 0.035(5) -0.011(4) -0.013(4) -0.007(4) C91B 0.048(5) 0.026(5) 0.041(5) -0.014(4) -0.020(4) -0.005(4) C92B 0.059(6) 0.045(6) 0.053(6) -0.013(5) -0.026(5) -0.018(5) C93B 0.080(8) 0.055(7) 0.057(7) -0.015(6) -0.047(6) -0.013(6) C94B 0.091(9) 0.037(6) 0.039(6) -0.008(5) -0.029(6) -0.012(6) C95B 0.078(8) 0.043(6) 0.039(6) -0.014(5) -0.009(5) -0.021(6) C96B 0.048(6) 0.040(6) 0.042(5) -0.015(4) -0.008(4) -0.011(5) I80C 0.0313(3) 0.0681(5) 0.0684(5) -0.0352(4) -0.0093(3) -0.0141(3) B81C 0.038(6) 0.047(7) 0.044(6) -0.018(5) 0.001(5) -0.025(5) B82C 0.036(6) 0.046(7) 0.052(7) -0.027(6) 0.005(5) -0.018(5) B83C 0.050(7) 0.045(7) 0.041(6) -0.020(5) 0.003(5) -0.025(6) B84C 0.077(9) 0.055(8) 0.035(6) -0.026(6) 0.011(6) -0.039(7) B85C 0.066(8) 0.071(9) 0.040(6) -0.013(6) 0.001(6) -0.048(7) B86C 0.038(5) 0.040(6) 0.043(6) -0.010(5) -0.008(5) -0.025(5) B87C 0.038(6) 0.042(6) 0.041(6) -0.008(5) -0.010(5) -0.022(5) B88C 0.051(7) 0.053(7) 0.054(7) -0.022(6) -0.012(5) -0.032(6) B89C 0.047(6) 0.050(7) 0.049(7) -0.013(6) -0.008(5) -0.024(6) C90C 0.043(5) 0.038(5) 0.040(5) -0.008(4) -0.011(4) -0.025(4) C91C 0.037(5) 0.051(6) 0.051(6) -0.021(5) -0.008(4) -0.025(5) C92C 0.051(6) 0.064(8) 0.056(7) -0.020(6) -0.005(5) -0.030(6) C93C 0.046(7) 0.089(10) 0.082(9) -0.033(8) 0.004(6) -0.035(7) C94C 0.036(5) 0.063(8) 0.090(9) -0.037(7) -0.009(6) -0.018(5) C95C 0.058(8) 0.055(8) 0.094(10) -0.019(7) -0.021(7) -0.016(6) C96C 0.054(7) 0.050(7) 0.079(8) -0.013(6) -0.014(6) -0.028(6) I80D 0.1062(7) 0.0397(4) 0.0572(4) -0.0112(3) -0.0195(4) -0.0349(4) B81D 0.035(5) 0.034(6) 0.031(5) -0.001(4) -0.009(4) -0.017(4) B82D 0.037(5) 0.041(6) 0.036(6) -0.005(5) -0.009(4) -0.019(5) B83D 0.042(6) 0.082(10) 0.040(6) -0.038(7) -0.015(5) -0.001(6) B84D 0.067(8) 0.062(8) 0.041(6) -0.021(6) 0.009(6) -0.052(7) B85D 0.035(5) 0.039(6) 0.028(5) -0.010(4) -0.003(4) -0.011(5) B86D 0.035(5) 0.036(6) 0.038(6) -0.012(5) -0.014(4) -0.009(5) B87D 0.040(6) 0.050(7) 0.042(6) -0.007(5) -0.016(5) -0.023(5) B88D 0.033(5) 0.072(8) 0.032(5) -0.003(5) -0.005(4) -0.029(6) B89D 0.045(6) 0.030(6) 0.042(6) -0.009(5) 0.004(5) -0.009(5) C90D 0.032(5) 0.051(6) 0.068(7) -0.026(5) -0.012(5) -0.014(5) C91D 0.049(6) 0.054(7) 0.052(6) -0.014(5) -0.003(5) -0.032(5) C92D 0.058(7) 0.046(6) 0.069(7) -0.024(6) -0.014(6) -0.022(5) C93D 0.053(7) 0.048(7) 0.087(9) -0.019(6) -0.024(6) -0.023(6) C94D 0.037(6) 0.060(8) 0.101(10) -0.028(7) 0.009(6) -0.021(6) C95D 0.057(7) 0.064(8) 0.070(8) -0.024(7) 0.013(6) -0.016(6) C96D 0.052(7) 0.073(8) 0.057(7) -0.019(6) -0.004(6) -0.021(6) N71A 0.061(6) 0.095(9) 0.088(8) -0.003(6) -0.030(6) -0.052(6) C72A 0.044(5) 0.059(7) 0.041(5) -0.010(5) -0.006(4) -0.033(5) C73A 0.047(6) 0.052(6) 0.052(6) -0.011(5) -0.016(5) -0.029(5) N71B 0.109(9) 0.106(9) 0.036(5) -0.017(6) -0.004(6) -0.062(8) C72B 0.040(5) 0.036(5) 0.034(5) -0.005(4) -0.014(4) -0.016(4) C73B 0.037(5) 0.056(7) 0.038(5) -0.006(5) -0.011(4) -0.018(5) N71C 0.058(7) 0.149(13) 0.082(8) -0.067(9) -0.025(6) 0.014(8) C72C 0.046(6) 0.060(7) 0.048(6) -0.021(5) -0.022(5) -0.005(5) C73C 0.047(6) 0.049(7) 0.067(7) -0.016(6) -0.014(5) -0.021(5) N71D 0.089(8) 0.058(7) 0.091(8) -0.027(6) -0.014(7) -0.035(6) C72D 0.039(5) 0.042(6) 0.044(5) -0.016(5) -0.005(4) -0.018(4) C73D 0.047(6) 0.046(6) 0.054(6) -0.018(5) 0.005(5) -0.022(5) N71E 0.050(5) 0.077(7) 0.040(5) -0.006(4) -0.013(4) -0.038(5) C72E 0.037(5) 0.052(6) 0.033(5) 0.001(4) -0.012(4) -0.029(5) C73E 0.046(6) 0.077(8) 0.040(6) -0.013(5) -0.003(5) -0.033(6) N71F 0.071(7) 0.074(8) 0.106(9) -0.030(7) 0.005(6) -0.051(6) C72F 0.047(6) 0.058(8) 0.088(9) -0.017(7) -0.015(6) -0.019(6) C73F 0.083(11) 0.143(16) 0.139(16) -0.028(13) -0.017(10) -0.079(12) N71G 0.082(10) 0.137(15) 0.160(16) -0.042(12) -0.055(10) -0.008(10) C72G 0.068(9) 0.056(9) 0.105(12) -0.012(8) -0.037(9) 0.022(7) C73G 0.19(2) 0.047(9) 0.108(14) -0.013(9) -0.044(14) 0.065(12) N71H 0.061(7) 0.074(8) 0.062(6) -0.011(6) -0.015(5) -0.016(6) C72H 0.055(7) 0.046(7) 0.056(7) -0.024(5) -0.008(5) -0.004(5) C73H 0.112(13) 0.096(12) 0.098(12) -0.034(10) -0.058(10) -0.008(10) N71I 0.115(11) 0.106(11) 0.092(10) -0.037(8) -0.024(9) -0.047(9) C72I 0.069(8) 0.082(10) 0.067(8) -0.032(7) -0.016(7) -0.034(7) C73I 0.050(6) 0.067(8) 0.088(9) -0.028(7) -0.013(6) -0.031(6) N71J 0.086(9) 0.100(10) 0.071(8) -0.007(7) -0.006(7) -0.048(8) C72J 0.066(8) 0.057(7) 0.051(7) -0.004(6) -0.018(6) -0.029(6) C73J 0.070(8) 0.065(8) 0.087(10) -0.016(7) -0.021(7) -0.029(7) N71K 0.099(11) 0.102(12) 0.153(15) -0.041(10) -0.035(10) -0.038(9) C72K 0.095(11) 0.069(10) 0.081(10) -0.010(8) -0.034(9) -0.041(9) C73K 0.126(14) 0.098(12) 0.093(11) -0.024(9) -0.035(10) -0.062(11) N71L 0.056(7) 0.066(8) 0.149(12) -0.037(8) -0.032(7) -0.020(6) C72L 0.046(7) 0.085(10) 0.093(10) -0.041(8) -0.009(6) -0.034(7) C73L 0.048(7) 0.077(9) 0.100(10) -0.032(8) -0.021(7) -0.023(7) N71M 0.188(17) 0.074(9) 0.098(10) -0.009(8) -0.048(10) -0.083(10) C72M 0.094(11) 0.046(7) 0.103(11) -0.003(7) -0.041(9) -0.045(8) C73M 0.069(9) 0.069(9) 0.146(15) -0.033(10) -0.004(9) -0.044(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 Ag1 N41B 2.296(8) . ? Ag1 N41A 2.302(8) . ? Ag1 N41C 2.330(8) . ? Ag1 N71F 2.536(11) . ? Ag2 N61B 2.306(8) . ? Ag2 N51 2.323(8) . ? Ag2 N51D 2.342(7) . ? Ag2 I80A 2.9305(9) . ? Ag3 N61D 2.256(7) . ? Ag3 N61A 2.305(7) . ? Ag3 N51B 2.341(8) . ? Ag4 N61C 2.298(7) . ? Ag4 N51A 2.303(7) . ? Ag4 N41D 2.333(9) . ? C1A C6A 1.398(12) . ? C1A C2A 1.415(12) . ? C1A C21A 1.529(12) . ? C2A C3A 1.398(12) . ? C3A O23A 1.380(10) . ? C3A C4A 1.422(13) . ? C4A C5A 1.404(11) . ? C4A N24A 1.407(11) . ? C5A C6A 1.417(12) . ? C6A C7A 1.561(11) . ? C7A C8A 1.524(11) . ? C8A C13A 1.417(12) . ? C8A C9A 1.417(12) . ? C9A C10A 1.412(12) . ? C10A O27A 1.373(11) . ? C10A C11A 1.426(12) . ? C11A C12A 1.397(12) . ? C11A N28A 1.411(11) . ? C12A C13A 1.421(11) . ? C13A C14A 1.527(12) . ? C14A C15A 1.547(11) . ? C15A C20A 1.394(11) . ? C15A C16A 1.422(10) . ? C16A C17A 1.391(12) . ? C17A O31A 1.393(9) . ? C17A C18A 1.417(12) . ? C18A C19A 1.404(11) . ? C18A N32A 1.415(10) . ? C19A C20A 1.413(11) . ? C20A C21A 1.544(10) . ? C22A O23A 1.456(14) . ? N24A C25A 1.448(12) . ? C25A C44A 1.535(12) . ? C26A O27A 1.458(12) . ? N28A C29A 1.463(11) . ? C29A C54A 1.535(11) . ? C30A O31A 1.438(12) . ? N32A C33A 1.442(11) . ? C33A C64A 1.553(12) . ? N41A C46A 1.315(13) . ? N41A C42A 1.362(12) . ? C42A C43A 1.394(13) . ? C43A C44A 1.402(13) . ? C44A C45A 1.405(12) . ? C45A C46A 1.396(14) . ? N51A C52A 1.346(11) . ? N51A C56A 1.348(12) . ? C52A C53A 1.390(12) . ? C53A C54A 1.407(12) . ? C54A C55A 1.401(12) . ? C55A C56A 1.400(12) . ? N61A C62A 1.344(12) . ? N61A C66A 1.354(13) . ? C62A C63A 1.398(12) . ? C63A C64A 1.391(12) . ? C64A C65A 1.396(13) . ? C65A C66A 1.394(14) . ? C1B C6B 1.401(12) . ? C1B C2B 1.433(12) . ? C1B C21B 1.522(12) . ? C2B C3B 1.381(13) . ? C3B O23B 1.382(10) . ? C3B C4B 1.434(13) . ? C4B N24B 1.380(12) . ? C4B C5B 1.413(12) . ? C5B C6B 1.402(12) . ? C6B C7B 1.561(11) . ? C7B C8B 1.531(11) . ? C8B C13B 1.405(12) . ? C8B C9B 1.434(12) . ? C9B C10B 1.382(11) . ? C10B O27B 1.391(10) . ? C10B C11B 1.421(12) . ? C11B C12B 1.374(11) . ? C11B N28B 1.408(10) . ? C12B C13B 1.438(11) . ? C13B C14B 1.525(11) . ? C14B C15B 1.539(11) . ? C15B C20B 1.414(10) . ? C15B C16B 1.420(12) . ? C16B C17B 1.377(12) . ? C17B O31B 1.388(10) . ? C17B C18B 1.441(11) . ? C18B C19B 1.367(12) . ? C18B N32B 1.402(11) . ? C19B C20B 1.422(12) . ? C20B C21B 1.535(11) . ? C22B O23B 1.452(12) . ? N24B C25B 1.437(13) . ? C25B C44B 1.539(13) . ? C26B O27B 1.433(11) . ? N28B C29B 1.432(11) . ? C29B C54B 1.546(12) . ? C30B O31B 1.428(10) . ? N32B C33B 1.448(11) . ? C33B C64B 1.518(12) . ? N41B C42B 1.331(13) . ? N41B C46B 1.362(13) . ? C42B C43B 1.407(14) . ? C43B C44B 1.404(13) . ? C44B C45B 1.386(13) . ? C45B C46B 1.380(14) . ? N51B C56B 1.325(12) . ? N51B C52B 1.353(12) . ? C52B C53B 1.392(14) . ? C53B C54B 1.391(12) . ? C54B C55B 1.400(11) . ? C55B C56B 1.391(13) . ? N61B C62B 1.341(12) . ? N61B C66B 1.370(11) . ? C62B C63B 1.408(13) . ? C63B C64B 1.406(11) . ? C64B C65B 1.401(12) . ? C65B C66B 1.383(14) . ? C1C C6C 1.398(11) . ? C1C C2C 1.404(12) . ? C1C C21C 1.542(11) . ? C2C C3C 1.412(11) . ? C3C O23C 1.366(11) . ? C3C C4C 1.425(13) . ? C4C C5C 1.364(13) . ? C4C N24C 1.409(11) . ? C5C C6C 1.428(11) . ? C6C C7C 1.553(12) . ? C7C C8C 1.540(12) . ? C8C C9C 1.423(11) . ? C8C C13C 1.426(11) . ? C9C C10C 1.378(12) . ? C10C O27C 1.394(10) . ? C10C C11C 1.413(12) . ? C11C N28C 1.397(11) . ? C11C C12C 1.413(12) . ? C12C C13C 1.410(12) . ? C13C C14C 1.530(11) . ? C14C C15C 1.565(12) . ? C15C C16C 1.396(12) . ? C15C C20C 1.402(11) . ? C16C C17C 1.406(12) . ? C17C O31C 1.392(10) . ? C17C C18C 1.417(12) . ? C18C C19C 1.385(11) . ? C18C N32C 1.411(11) . ? C19C C20C 1.424(12) . ? C20C C21C 1.546(11) . ? C22C O23C 1.464(13) . ? N24C C25C 1.459(13) . ? C25C C44C 1.536(13) . ? C26C O27C 1.441(12) . ? N28C C29C 1.450(12) . ? C29C C54C 1.528(13) . ? C30C O31C 1.440(10) . ? N32C C33C 1.454(11) . ? C33C C64C 1.553(11) . ? N41C C42C 1.340(12) . ? N41C C46C 1.359(12) . ? C42C C43C 1.396(14) . ? C43C C44C 1.422(13) . ? C44C C45C 1.405(13) . ? C45C C46C 1.396(14) . ? N51 C52C 1.356(12) . ? N51 C56C 1.363(11) . ? C52C C53C 1.387(15) . ? C53C C54C 1.414(13) . ? C54C C55C 1.375(13) . ? C55C C56C 1.399(14) . ? N61C C66C 1.323(11) . ? N61C C62C 1.371(12) . ? C62C C63C 1.394(12) . ? C63C C64C 1.380(12) . ? C64C C65C 1.406(12) . ? C65C C66C 1.401(12) . ? C1D C6D 1.379(12) . ? C1D C2D 1.431(11) . ? C1D C21D 1.553(10) . ? C2D C3D 1.416(11) . ? C3D O23D 1.377(10) . ? C3D C4D 1.416(12) . ? C4D N24D 1.404(10) . ? C4D C5D 1.405(12) . ? C5D C6D 1.431(11) . ? C6D C7D 1.547(11) . ? C7D C8D 1.522(13) . ? C8D C9D 1.433(12) . ? C8D C13D 1.439(12) . ? C9D C10D 1.369(13) . ? C10D O27D 1.401(11) . ? C10D C11D 1.440(12) . ? C11D N28D 1.391(12) . ? C11D C12D 1.401(12) . ? C12D C13D 1.396(13) . ? C13D C14D 1.528(11) . ? C14D C15D 1.524(12) . ? C15D C20D 1.409(11) . ? C15D C16D 1.428(12) . ? C16D C17D 1.392(12) . ? C17D O31D 1.398(10) . ? C17D C18D 1.417(11) . ? C18D N32D 1.400(11) . ? C18D C19D 1.407(12) . ? C19D C20D 1.408(12) . ? C20D C21D 1.516(12) . ? C22D O23D 1.431(12) . ? N24D C25D 1.448(12) . ? C25D C44D 1.533(13) . ? C26D O27D 1.443(11) . ? N28D C29D 1.436(12) . ? C29D C54D 1.514(12) . ? C30D O31D 1.436(11) . ? N32D C33D 1.454(11) . ? C33D C64D 1.542(11) . ? N41D C42D 1.338(12) . ? N41D C46D 1.347(13) . ? C42D C43D 1.391(13) . ? C43D C44D 1.410(12) . ? C44D C45D 1.373(13) . ? C45D C46D 1.378(15) . ? N51D C56D 1.348(11) . ? N51D C52D 1.363(11) . ? C52D C53D 1.402(13) . ? C53D C54D 1.392(12) . ? C54D C55D 1.409(11) . ? C55D C56D 1.387(13) . ? N61D C66D 1.356(11) . ? N61D C62D 1.367(11) . ? C62D C63D 1.380(12) . ? C63D C64D 1.394(11) . ? C64D C65D 1.395(13) . ? C65D C66D 1.406(12) . ? I80A B81A 2.216(9) . ? B81A B82A 1.694(13) . ? B81A B88A 1.805(15) . ? B81A B89A 1.806(13) . ? B81A B85A 1.841(12) . ? B81A B83A 1.861(14) . ? B82A B84A 1.712(14) . ? B82A B83A 1.720(14) . ? B82A B85A 1.721(15) . ? B83A B86A 1.823(14) . ? B83A B89A 1.829(14) . ? B83A B84A 1.855(13) . ? B84A B86A 1.816(14) . ? B84A B87A 1.834(15) . ? B84A B85A 1.841(14) . ? B85A B87A 1.817(15) . ? B85A B88A 1.828(13) . ? B86A C90A 1.600(14) . ? B86A B89A 1.857(14) . ? B86A B87A 1.869(14) . ? B87A C90A 1.632(12) . ? B87A B88A 1.841(13) . ? B88A C90A 1.610(13) . ? B88A B89A 1.852(14) . ? B89A C90A 1.625(12) . ? C90A C91A 1.471(13) . ? C91A C96A 1.420(14) . ? C91A C92A 1.431(13) . ? C92A C93A 1.380(14) . ? C93A C94A 1.382(16) . ? C94A C95A 1.403(16) . ? C95A C96A 1.406(15) . ? I80B B81B 2.217(10) . ? B81B B82B 1.701(14) . ? B81B B86B 1.814(15) . ? B81B B83B 1.819(14) . ? B81B B88B 1.849(14) . ? B81B B85B 1.866(15) . ? B82B B84B 1.705(18) . ? B82B B83B 1.717(16) . ? B82B B85B 1.724(17) . ? B83B B89B 1.810(16) . ? B83B B88B 1.842(15) . ? B83B B84B 1.858(18) . ? B84B B87B 1.821(16) . ? B84B B89B 1.838(18) . ? B84B B85B 1.852(19) . ? B85B B87B 1.825(17) . ? B85B B86B 1.840(16) . ? B86B C90B 1.613(14) . ? B86B B88B 1.862(15) . ? B86B B87B 1.866(15) . ? B87B C90B 1.630(14) . ? B87B B89B 1.855(18) . ? B88B C90B 1.615(14) . ? B88B B89B 1.843(16) . ? B89B C90B 1.643(14) . ? C90B C91B 1.513(13) . ? C91B C96B 1.371(14) . ? C91B C92B 1.402(13) . ? C92B C93B 1.410(15) . ? C93B C94B 1.382(18) . ? C94B C95B 1.382(17) . ? C95B C96B 1.420(14) . ? I80C B81C 2.238(11) . ? B81C B82C 1.679(15) . ? B81C B85C 1.803(17) . ? B81C B86C 1.816(17) . ? B81C B87C 1.840(15) . ? B81C B83C 1.845(15) . ? B82C B84C 1.702(18) . ? B82C B85C 1.723(19) . ? B82C B83C 1.723(16) . ? B83C B88C 1.819(17) . ? B83C B87C 1.841(16) . ? B83C B84C 1.858(17) . ? B84C B88C 1.818(17) . ? B84C B89C 1.819(19) . ? B84C B85C 1.866(17) . ? B85C B86C 1.827(17) . ? B85C B89C 1.827(17) . ? B86C C90C 1.611(12) . ? B86C B89C 1.838(16) . ? B86C B87C 1.860(15) . ? B87C C90C 1.603(14) . ? B87C B88C 1.839(15) . ? B88C C90C 1.630(15) . ? B88C B89C 1.872(17) . ? B89C C90C 1.626(15) . ? C90C C91C 1.497(13) . ? C91C C92C 1.395(15) . ? C91C C96C 1.425(16) . ? C92C C93C 1.410(16) . ? C93C C94C 1.393(18) . ? C94C C95C 1.357(18) . ? C95C C96C 1.375(17) . ? I80D B81D 2.198(10) . ? B81D B82D 1.718(14) . ? B81D B88D 1.786(16) . ? B81D B89D 1.823(15) . ? B81D B85D 1.846(14) . ? B81D B83D 1.847(15) . ? B82D B84D 1.698(17) . ? B82D B83D 1.708(16) . ? B82D B85D 1.729(15) . ? B83D B86D 1.813(16) . ? B83D B89D 1.831(18) . ? B83D B84D 1.93(2) . ? B84D B87D 1.768(17) . ? B84D B86D 1.820(15) . ? B84D B85D 1.871(15) . ? B85D B88D 1.777(14) . ? B85D B87D 1.829(16) . ? B86D C90D 1.621(13) . ? B86D B89D 1.859(16) . ? B86D B87D 1.861(15) . ? B87D C90D 1.638(16) . ? B87D B88D 1.900(17) . ? B88D C90D 1.646(16) . ? B88D B89D 1.833(16) . ? B89D C90D 1.581(16) . ? C90D C91D 1.524(14) . ? C91D C92D 1.388(15) . ? C91D C96D 1.397(16) . ? C92D C93D 1.419(16) . ? C93D C94D 1.306(17) . ? C94D C95D 1.473(19) . ? C95D C96D 1.398(16) . ? N71A C72A 1.143(13) . ? C72A C73A 1.442(13) . ? N71B C72B 1.139(13) . ? C72B C73B 1.471(13) . ? N71C C72C 1.160(14) . ? C72C C73C 1.440(15) . ? N71D C72D 1.124(13) . ? C72D C73D 1.457(14) . ? N71E C72E 1.134(12) . ? C72E C73E 1.469(14) . ? N71F C72F 1.114(15) . ? C72F C73F 1.456(18) . ? N71G C72G 1.15(2) . ? C72G C73G 1.49(2) . ? N71H C72H 1.133(14) . ? C72H C73H 1.458(18) . ? N71I C72I 1.128(17) . ? C72I C73I 1.437(18) . ? N71J C72J 1.109(16) . ? C72J C73J 1.476(18) . ? N71K C72K 1.16(2) . ? C72K C73K 1.46(2) . ? N71L C72L 1.154(16) . ? C72L C73L 1.488(19) . ? N71M C72M 1.16(2) . ? C72M C73M 1.44(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 N41B Ag1 N41A 121.5(3) . . ? N41B Ag1 N41C 114.8(3) . . ? N41A Ag1 N41C 119.1(3) . . ? N41B Ag1 N71F 94.0(4) . . ? N41A Ag1 N71F 99.8(3) . . ? N41C Ag1 N71F 97.4(3) . . ? N61B Ag2 N51 114.5(3) . . ? N61B Ag2 N51D 110.3(3) . . ? N51 Ag2 N51D 117.3(3) . . ? N61B Ag2 I80A 116.39(19) . . ? N51 Ag2 I80A 96.83(18) . . ? N51D Ag2 I80A 100.23(17) . . ? N61D Ag3 N61A 129.2(3) . . ? N61D Ag3 N51B 124.6(3) . . ? N61A Ag3 N51B 101.6(3) . . ? N61C Ag4 N51A 130.7(3) . . ? N61C Ag4 N41D 115.0(3) . . ? N51A Ag4 N41D 114.3(3) . . ? C6A C1A C2A 117.6(8) . . ? C6A C1A C21A 124.3(7) . . ? C2A C1A C21A 118.0(8) . . ? C3A C2A C1A 122.7(8) . . ? O23A C3A C2A 126.8(8) . . ? O23A C3A C4A 113.2(8) . . ? C2A C3A C4A 120.0(8) . . ? C5A C4A N24A 125.0(8) . . ? C5A C4A C3A 117.0(8) . . ? N24A C4A C3A 118.0(7) . . ? C4A C5A C6A 122.9(8) . . ? C1A C6A C5A 119.8(7) . . ? C1A C6A C7A 123.2(7) . . ? C5A C6A C7A 117.0(7) . . ? C8A C7A C6A 114.3(6) . . ? C13A C8A C9A 119.9(7) . . ? C13A C8A C7A 123.4(8) . . ? C9A C8A C7A 116.7(7) . . ? C10A C9A C8A 120.9(8) . . ? O27A C10A C9A 124.5(8) . . ? O27A C10A C11A 115.7(7) . . ? C9A C10A C11A 119.8(8) . . ? C12A C11A N28A 124.5(8) . . ? C12A C11A C10A 118.3(7) . . ? N28A C11A C10A 117.1(8) . . ? C11A C12A C13A 123.0(8) . . ? C8A C13A C12A 118.0(8) . . ? C8A C13A C14A 124.2(7) . . ? C12A C13A C14A 117.7(7) . . ? C13A C14A C15A 111.3(6) . . ? C20A C15A C16A 119.5(7) . . ? C20A C15A C14A 124.2(7) . . ? C16A C15A C14A 116.0(7) . . ? C17A C16A C15A 120.6(8) . . ? C16A C17A O31A 124.1(8) . . ? C16A C17A C18A 120.8(7) . . ? O31A C17A C18A 115.1(7) . . ? C19A C18A N32A 123.8(7) . . ? C19A C18A C17A 117.8(7) . . ? N32A C18A C17A 118.3(7) . . ? C18A C19A C20A 122.2(8) . . ? C15A C20A C19A 119.1(7) . . ? C15A C20A C21A 124.6(7) . . ? C19A C20A C21A 116.2(7) . . ? C1A C21A C20A 112.8(6) . . ? C3A O23A C22A 115.9(8) . . ? C4A N24A C25A 123.4(7) . . ? N24A C25A C44A 114.3(7) . . ? C10A O27A C26A 117.1(7) . . ? C11A N28A C29A 121.6(7) . . ? N28A C29A C54A 115.8(7) . . ? C17A O31A C30A 116.8(7) . . ? C18A N32A C33A 124.5(7) . . ? N32A C33A C64A 116.3(7) . . ? C46A N41A C42A 117.4(8) . . ? C46A N41A Ag1 118.6(6) . . ? C42A N41A Ag1 123.2(7) . . ? N41A C42A C43A 122.7(9) . . ? C42A C43A C44A 119.7(8) . . ? C43A C44A C45A 116.7(8) . . ? C43A C44A C25A 120.6(8) . . ? C45A C44A C25A 122.7(8) . . ? C46A C45A C44A 119.5(9) . . ? N41A C46A C45A 124.0(9) . . ? C52A N51A C56A 117.2(8) . . ? C52A N51A Ag4 125.6(6) . . ? C56A N51A Ag4 117.1(6) . . ? N51A C52A C53A 123.8(8) . . ? C52A C53A C54A 119.1(8) . . ? C55A C54A C53A 117.5(8) . . ? C55A C54A C29A 122.7(8) . . ? C53A C54A C29A 119.6(7) . . ? C56A C55A C54A 119.2(8) . . ? N51A C56A C55A 123.3(9) . . ? C62A N61A C66A 117.5(8) . . ? C62A N61A Ag3 122.2(6) . . ? C66A N61A Ag3 120.3(6) . . ? N61A C62A C63A 123.2(8) . . ? C64A C63A C62A 119.3(9) . . ? C63A C64A C65A 117.7(8) . . ? C63A C64A C33A 119.8(8) . . ? C65A C64A C33A 122.5(8) . . ? C66A C65A C64A 119.8(9) . . ? N61A C66A C65A 122.5(9) . . ? C6B C1B C2B 117.5(8) . . ? C6B C1B C21B 125.0(7) . . ? C2B C1B C21B 117.4(8) . . ? C3B C2B C1B 122.3(8) . . ? C2B C3B O23B 126.1(8) . . ? C2B C3B C4B 120.4(8) . . ? O23B C3B C4B 113.4(8) . . ? N24B C4B C5B 125.7(9) . . ? N24B C4B C3B 117.7(8) . . ? C5B C4B C3B 116.6(8) . . ? C6B C5B C4B 123.0(8) . . ? C1B C6B C5B 120.1(7) . . ? C1B C6B C7B 122.5(7) . . ? C5B C6B C7B 117.4(7) . . ? C8B C7B C6B 112.8(6) . . ? C13B C8B C9B 118.6(7) . . ? C13B C8B C7B 124.4(7) . . ? C9B C8B C7B 116.9(7) . . ? C10B C9B C8B 121.4(8) . . ? C9B C10B O27B 125.4(8) . . ? C9B C10B C11B 120.3(7) . . ? O27B C10B C11B 114.3(7) . . ? C12B C11B N28B 123.6(8) . . ? C12B C11B C10B 118.8(7) . . ? N28B C11B C10B 117.6(7) . . ? C11B C12B C13B 122.3(8) . . ? C8B C13B C12B 118.6(7) . . ? C8B C13B C14B 123.4(7) . . ? C12B C13B C14B 118.0(7) . . ? C13B C14B C15B 112.3(6) . . ? C20B C15B C16B 117.4(7) . . ? C20B C15B C14B 123.3(7) . . ? C16B C15B C14B 119.2(7) . . ? C17B C16B C15B 122.9(7) . . ? C16B C17B O31B 126.3(7) . . ? C16B C17B C18B 119.8(8) . . ? O31B C17B C18B 113.9(7) . . ? C19B C18B N32B 126.4(8) . . ? C19B C18B C17B 117.2(8) . . ? N32B C18B C17B 116.5(8) . . ? C18B C19B C20B 123.9(8) . . ? C15B C20B C19B 118.7(7) . . ? C15B C20B C21B 123.0(7) . . ? C19B C20B C21B 118.1(7) . . ? C1B C21B C20B 111.9(7) . . ? C3B O23B C22B 116.0(8) . . ? C4B N24B C25B 123.8(8) . . ? N24B C25B C44B 114.6(8) . . ? C10B O27B C26B 117.3(7) . . ? C11B N28B C29B 122.7(7) . . ? N28B C29B C54B 115.0(7) . . ? C17B O31B C30B 115.6(7) . . ? C18B N32B C33B 123.2(7) . . ? N32B C33B C64B 115.0(8) . . ? C42B N41B C46B 117.1(9) . . ? C42B N41B Ag1 121.5(7) . . ? C46B N41B Ag1 120.6(7) . . ? N41B C42B C43B 124.6(9) . . ? C44B C43B C42B 117.4(9) . . ? C45B C44B C43B 118.1(9) . . ? C45B C44B C25B 122.5(9) . . ? C43B C44B C25B 119.4(8) . . ? C46B C45B C44B 120.6(9) . . ? N41B C46B C45B 122.2(9) . . ? C56B N51B C52B 116.6(8) . . ? C56B N51B Ag3 124.7(6) . . ? C52B N51B Ag3 117.2(6) . . ? N51B C52B C53B 122.3(8) . . ? C54B C53B C52B 120.6(8) . . ? C53B C54B C55B 116.7(8) . . ? C53B C54B C29B 120.7(7) . . ? C55B C54B C29B 122.6(7) . . ? C56B C55B C54B 118.6(8) . . ? N51B C56B C55B 125.0(8) . . ? C62B N61B C66B 116.6(8) . . ? C62B N61B Ag2 119.3(6) . . ? C66B N61B Ag2 121.8(7) . . ? N61B C62B C63B 123.3(8) . . ? C64B C63B C62B 120.2(8) . . ? C65B C64B C63B 115.9(8) . . ? C65B C64B C33B 123.7(7) . . ? C63B C64B C33B 120.4(8) . . ? C66B C65B C64B 120.9(8) . . ? N61B C66B C65B 123.1(9) . . ? C6C C1C C2C 119.1(7) . . ? C6C C1C C21C 123.8(7) . . ? C2C C1C C21C 117.1(7) . . ? C1C C2C C3C 121.8(8) . . ? O23C C3C C2C 124.7(8) . . ? O23C C3C C4C 116.6(7) . . ? C2C C3C C4C 118.6(8) . . ? C5C C4C N24C 125.2(9) . . ? C5C C4C C3C 119.0(8) . . ? N24C C4C C3C 115.8(8) . . ? C4C C5C C6C 122.7(8) . . ? C1C C6C C5C 118.6(8) . . ? C1C C6C C7C 124.1(7) . . ? C5C C6C C7C 117.3(7) . . ? C8C C7C C6C 111.5(7) . . ? C9C C8C C13C 118.0(8) . . ? C9C C8C C7C 118.7(7) . . ? C13C C8C C7C 123.3(7) . . ? C10C C9C C8C 121.9(8) . . ? C9C C10C O27C 125.3(8) . . ? C9C C10C C11C 121.2(7) . . ? O27C C10C C11C 113.5(7) . . ? N28C C11C C12C 124.4(8) . . ? N28C C11C C10C 118.4(8) . . ? C12C C11C C10C 117.2(8) . . ? C13C C12C C11C 122.8(8) . . ? C12C C13C C8C 118.8(7) . . ? C12C C13C C14C 118.3(7) . . ? C8C C13C C14C 122.9(7) . . ? C13C C14C C15C 112.4(6) . . ? C16C C15C C20C 119.4(8) . . ? C16C C15C C14C 117.1(7) . . ? C20C C15C C14C 123.5(7) . . ? C15C C16C C17C 120.9(8) . . ? O31C C17C C16C 124.5(8) . . ? O31C C17C C18C 115.3(7) . . ? C16C C17C C18C 120.2(7) . . ? C19C C18C N32C 124.4(8) . . ? C19C C18C C17C 118.4(8) . . ? N32C C18C C17C 117.2(7) . . ? C18C C19C C20C 121.7(8) . . ? C15C C20C C19C 119.3(7) . . ? C15C C20C C21C 123.1(7) . . ? C19C C20C C21C 117.6(7) . . ? C1C C21C C20C 110.8(6) . . ? C3C O23C C22C 115.8(7) . . ? C4C N24C C25C 122.4(9) . . ? N24C C25C C44C 114.1(8) . . ? C10C O27C C26C 115.4(7) . . ? C11C N28C C29C 123.6(8) . . ? N28C C29C C54C 115.7(8) . . ? C17C O31C C30C 117.4(7) . . ? C18C N32C C33C 121.2(7) . . ? N32C C33C C64C 115.3(7) . . ? C42C N41C C46C 116.6(8) . . ? C42C N41C Ag1 120.7(7) . . ? C46C N41C Ag1 122.2(6) . . ? N41C C42C C43C 125.3(9) . . ? C42C C43C C44C 118.0(9) . . ? C45C C44C C43C 117.0(9) . . ? C45C C44C C25C 123.6(9) . . ? C43C C44C C25C 119.4(8) . . ? C46C C45C C44C 120.4(9) . . ? N41C C46C C45C 122.7(9) . . ? C52C N51 C56C 115.3(8) . . ? C52C N51 Ag2 120.2(6) . . ? C56C N51 Ag2 122.7(6) . . ? N51 C52C C53C 124.7(9) . . ? C52C C53C C54C 119.0(9) . . ? C55C C54C C53C 117.0(9) . . ? C55C C54C C29C 124.0(8) . . ? C53C C54C C29C 118.9(8) . . ? C54C C55C C56C 120.5(8) . . ? N51 C56C C55C 123.4(8) . . ? C66C N61C C62C 116.9(7) . . ? C66C N61C Ag4 117.7(6) . . ? C62C N61C Ag4 124.5(6) . . ? N61C C62C C63C 122.0(8) . . ? C64C C63C C62C 120.5(8) . . ? C63C C64C C65C 117.8(8) . . ? C63C C64C C33C 119.9(8) . . ? C65C C64C C33C 122.3(7) . . ? C66C C65C C64C 118.0(8) . . ? N61C C66C C65C 124.8(8) . . ? C6D C1D C2D 119.6(7) . . ? C6D C1D C21D 124.2(7) . . ? C2D C1D C21D 116.3(7) . . ? C3D C2D C1D 120.1(8) . . ? O23D C3D C4D 115.1(7) . . ? O23D C3D C2D 124.8(8) . . ? C4D C3D C2D 120.1(7) . . ? N24D C4D C5D 123.3(8) . . ? N24D C4D C3D 117.4(8) . . ? C5D C4D C3D 119.2(7) . . ? C4D C5D C6D 120.4(8) . . ? C1D C6D C5D 120.5(8) . . ? C1D C6D C7D 124.2(7) . . ? C5D C6D C7D 115.1(8) . . ? C8D C7D C6D 110.9(7) . . ? C9D C8D C13D 117.1(8) . . ? C9D C8D C7D 118.7(8) . . ? C13D C8D C7D 124.1(8) . . ? C10D C9D C8D 122.6(8) . . ? C9D C10D O27D 125.6(8) . . ? C9D C10D C11D 121.0(8) . . ? O27D C10D C11D 113.4(8) . . ? N28D C11D C12D 126.0(8) . . ? N28D C11D C10D 118.0(8) . . ? C12D C11D C10D 116.0(8) . . ? C13D C12D C11D 124.7(8) . . ? C12D C13D C8D 118.5(8) . . ? C12D C13D C14D 118.7(7) . . ? C8D C13D C14D 122.7(8) . . ? C15D C14D C13D 112.7(6) . . ? C20D C15D C16D 118.6(8) . . ? C20D C15D C14D 124.1(8) . . ? C16D C15D C14D 117.3(7) . . ? C17D C16D C15D 121.5(8) . . ? C16D C17D O31D 125.5(8) . . ? C16D C17D C18D 120.2(8) . . ? O31D C17D C18D 114.3(7) . . ? N32D C18D C19D 123.7(7) . . ? N32D C18D C17D 118.1(7) . . ? C19D C18D C17D 118.1(8) . . ? C18D C19D C20D 122.4(7) . . ? C19D C20D C15D 119.2(8) . . ? C19D C20D C21D 118.3(7) . . ? C15D C20D C21D 122.5(8) . . ? C20D C21D C1D 113.4(7) . . ? C3D O23D C22D 117.5(7) . . ? C4D N24D C25D 123.5(8) . . ? N24D C25D C44D 112.6(8) . . ? C10D O27D C26D 115.6(7) . . ? C11D N28D C29D 123.1(8) . . ? N28D C29D C54D 116.3(7) . . ? C17D O31D C30D 116.8(7) . . ? C18D N32D C33D 123.0(7) . . ? N32D C33D C64D 115.0(7) . . ? C42D N41D C46D 116.5(9) . . ? C42D N41D Ag4 123.6(6) . . ? C46D N41D Ag4 119.4(7) . . ? N41D C42D C43D 122.7(9) . . ? C42D C43D C44D 120.1(9) . . ? C45D C44D C43D 116.4(9) . . ? C45D C44D C25D 123.7(8) . . ? C43D C44D C25D 119.9(8) . . ? C44D C45D C46D 120.0(9) . . ? N41D C46D C45D 124.2(10) . . ? C56D N51D C52D 116.7(8) . . ? C56D N51D Ag2 120.1(6) . . ? C52D N51D Ag2 122.8(6) . . ? N51D C52D C53D 122.3(8) . . ? C54D C53D C52D 120.7(8) . . ? C53D C54D C55D 116.5(8) . . ? C53D C54D C29D 120.5(7) . . ? C55D C54D C29D 123.0(8) . . ? C56D C55D C54D 119.7(8) . . ? N51D C56D C55D 124.1(8) . . ? C66D N61D C62D 117.2(7) . . ? C66D N61D Ag3 118.7(6) . . ? C62D N61D Ag3 123.9(6) . . ? N61D C62D C63D 122.5(8) . . ? C62D C63D C64D 120.3(8) . . ? C63D C64D C65D 118.0(8) . . ? C63D C64D C33D 120.7(8) . . ? C65D C64D C33D 121.3(7) . . ? C64D C65D C66D 118.9(8) . . ? N61D C66D C65D 122.9(9) . . ? B81A I80A Ag2 121.4(2) . . ? B82A B81A B88A 113.6(7) . . ? B82A B81A B89A 113.3(7) . . ? B88A B81A B89A 61.7(5) . . ? B82A B81A B85A 58.1(5) . . ? B88A B81A B85A 60.2(5) . . ? B89A B81A B85A 103.8(6) . . ? B82A B81A B83A 57.6(5) . . ? B88A B81A B83A 103.1(6) . . ? B89A B81A B83A 59.8(5) . . ? B85A B81A B83A 91.2(6) . . ? B82A B81A I80A 118.5(6) . . ? B88A B81A I80A 118.4(6) . . ? B89A B81A I80A 118.8(5) . . ? B85A B81A I80A 130.1(6) . . ? B83A B81A I80A 131.5(6) . . ? B81A B82A B84A 98.8(7) . . ? B81A B82A B83A 66.1(6) . . ? B84A B82A B83A 65.4(6) . . ? B81A B82A B85A 65.3(6) . . ? B84A B82A B85A 64.9(6) . . ? B83A B82A B85A 100.5(7) . . ? B82A B83A B86A 111.4(7) . . ? B82A B83A B89A 110.9(7) . . ? B86A B83A B89A 61.1(5) . . ? B82A B83A B84A 57.1(5) . . ? B86A B83A B84A 59.1(5) . . ? B89A B83A B84A 101.6(7) . . ? B82A B83A B81A 56.3(5) . . ? B86A B83A B81A 100.3(7) . . ? B89A B83A B81A 58.6(5) . . ? B84A B83A B81A 88.2(6) . . ? B82A B84A B86A 112.2(7) . . ? B82A B84A B87A 112.5(7) . . ? B86A B84A B87A 61.6(6) . . ? B82A B84A B85A 57.8(6) . . ? B86A B84A B85A 102.5(7) . . ? B87A B84A B85A 59.3(6) . . ? B82A B84A B83A 57.5(5) . . ? B86A B84A B83A 59.5(5) . . ? B87A B84A B83A 103.4(6) . . ? B85A B84A B83A 91.4(6) . . ? B82A B85A B87A 112.9(7) . . ? B82A B85A B88A 111.2(7) . . ? B87A B85A B88A 60.7(5) . . ? B82A B85A B84A 57.3(6) . . ? B87A B85A B84A 60.2(6) . . ? B88A B85A B84A 101.4(7) . . ? B82A B85A B81A 56.7(5) . . ? B87A B85A B81A 101.9(6) . . ? B88A B85A B81A 58.9(5) . . ? B84A B85A B81A 89.2(6) . . ? C90A B86A B84A 109.1(7) . . ? C90A B86A B83A 109.6(8) . . ? B84A B86A B83A 61.3(5) . . ? C90A B86A B89A 55.5(5) . . ? B84A B86A B89A 102.1(7) . . ? B83A B86A B89A 59.6(5) . . ? C90A B86A B87A 55.5(5) . . ? B84A B86A B87A 59.7(6) . . ? B83A B86A B87A 103.3(7) . . ? B89A B86A B87A 90.6(6) . . ? C90A B87A B85A 108.5(6) . . ? C90A B87A B84A 106.8(7) . . ? B85A B87A B84A 60.5(6) . . ? C90A B87A B88A 54.8(5) . . ? B85A B87A B88A 60.0(5) . . ? B84A B87A B88A 101.2(6) . . ? C90A B87A B86A 53.9(5) . . ? B85A B87A B86A 101.3(7) . . ? B84A B87A B86A 58.7(5) . . ? B88A B87A B86A 88.8(6) . . ? C90A B88A B81A 108.4(7) . . ? C90A B88A B85A 109.0(7) . . ? B81A B88A B85A 60.9(5) . . ? C90A B88A B87A 55.9(5) . . ? B81A B88A B87A 102.4(7) . . ? B85A B88A B87A 59.4(5) . . ? C90A B88A B89A 55.5(5) . . ? B81A B88A B89A 59.2(5) . . ? B85A B88A B89A 102.6(7) . . ? B87A B88A B89A 91.7(6) . . ? C90A B89A B81A 107.7(7) . . ? C90A B89A B83A 108.1(7) . . ? B81A B89A B83A 61.6(5) . . ? C90A B89A B88A 54.7(5) . . ? B81A B89A B88A 59.1(5) . . ? B83A B89A B88A 102.5(6) . . ? C90A B89A B86A 54.2(5) . . ? B81A B89A B86A 101.1(6) . . ? B83A B89A B86A 59.3(5) . . ? B88A B89A B86A 88.9(6) . . ? C91A C90A B86A 126.4(8) . . ? C91A C90A B88A 125.5(8) . . ? B86A C90A B88A 108.0(7) . . ? C91A C90A B89A 122.3(7) . . ? B86A C90A B89A 70.3(6) . . ? B88A C90A B89A 69.8(6) . . ? C91A C90A B87A 128.8(7) . . ? B86A C90A B87A 70.7(6) . . ? B88A C90A B87A 69.2(6) . . ? B89A C90A B87A 108.9(7) . . ? C96A C91A C92A 115.8(9) . . ? C96A C91A C90A 122.2(9) . . ? C92A C91A C90A 122.0(9) . . ? C93A C92A C91A 121.7(10) . . ? C92A C93A C94A 121.2(10) . . ? C93A C94A C95A 119.9(10) . . ? C94A C95A C96A 119.1(10) . . ? C95A C96A C91A 122.3(10) . . ? B82B B81B B86B 113.2(8) . . ? B82B B81B B83B 58.3(6) . . ? B86B B81B B83B 103.1(7) . . ? B82B B81B B88B 114.0(7) . . ? B86B B81B B88B 61.1(6) . . ? B83B B81B B88B 60.3(5) . . ? B82B B81B B85B 57.6(6) . . ? B86B B81B B85B 60.0(6) . . ? B83B B81B B85B 91.2(7) . . ? B88B B81B B85B 103.3(7) . . ? B82B B81B I80B 119.7(7) . . ? B86B B81B I80B 118.2(6) . . ? B83B B81B I80B 130.6(6) . . ? B88B B81B I80B 117.2(6) . . ? B85B B81B I80B 131.8(6) . . ? B81B B82B B84B 99.3(8) . . ? B81B B82B B83B 64.3(6) . . ? B84B B82B B83B 65.8(8) . . ? B81B B82B B85B 66.0(6) . . ? B84B B82B B85B 65.4(8) . . ? B83B B82B B85B 99.9(8) . . ? B82B B83B B89B 112.5(9) . . ? B82B B83B B81B 57.4(6) . . ? B89B B83B B81B 102.3(7) . . ? B82B B83B B88B 113.5(7) . . ? B89B B83B B88B 60.6(6) . . ? B81B B83B B88B 60.7(6) . . ? B82B B83B B84B 56.8(7) . . ? B89B B83B B84B 60.1(7) . . ? B81B B83B B84B 89.8(7) . . ? B88B B83B B84B 102.8(7) . . ? B82B B84B B87B 112.5(9) . . ? B82B B84B B89B 111.7(9) . . ? B87B B84B B89B 60.9(7) . . ? B82B B84B B85B 57.8(7) . . ? B87B B84B B85B 59.6(7) . . ? B89B B84B B85B 102.3(8) . . ? B82B B84B B83B 57.4(7) . . ? B87B B84B B83B 101.6(8) . . ? B89B B84B B83B 58.6(7) . . ? B85B B84B B83B 90.5(7) . . ? B82B B85B B87B 111.4(9) . . ? B82B B85B B86B 110.8(8) . . ? B87B B85B B86B 61.2(6) . . ? B82B B85B B84B 56.8(7) . . ? B87B B85B B84B 59.4(7) . . ? B86B B85B B84B 101.8(8) . . ? B82B B85B B81B 56.4(6) . . ? B87B B85B B81B 100.8(7) . . ? B86B B85B B81B 58.6(6) . . ? B84B B85B B81B 88.5(7) . . ? C90B B86B B81B 108.9(7) . . ? C90B B86B B85B 109.2(8) . . ? B81B B86B B85B 61.4(6) . . ? C90B B86B B88B 54.8(5) . . ? B81B B86B B88B 60.4(5) . . ? B85B B86B B88B 103.8(7) . . ? C90B B86B B87B 55.3(6) . . ? B81B B86B B87B 101.2(7) . . ? B85B B86B B87B 59.0(6) . . ? B88B B86B B87B 89.9(7) . . ? C90B B87B B84B 109.8(9) . . ? C90B B87B B85B 109.1(8) . . ? B84B B87B B85B 61.0(7) . . ? C90B B87B B89B 55.8(6) . . ? B84B B87B B89B 60.0(7) . . ? B85B B87B B89B 102.6(8) . . ? C90B B87B B86B 54.5(6) . . ? B84B B87B B86B 102.0(8) . . ? B85B B87B B86B 59.8(6) . . ? B89B B87B B86B 89.4(7) . . ? C90B B88B B83B 108.6(8) . . ? C90B B88B B89B 56.3(6) . . ? B83B B88B B89B 58.8(6) . . ? C90B B88B B81B 107.2(7) . . ? B83B B88B B81B 59.1(5) . . ? B89B B88B B81B 100.0(7) . . ? C90B B88B B86B 54.7(6) . . ? B83B B88B B86B 100.4(7) . . ? B89B B88B B86B 89.9(7) . . ? B81B B88B B86B 58.5(6) . . ? C90B B89B B83B 108.9(8) . . ? C90B B89B B84B 108.4(9) . . ? B83B B89B B84B 61.2(7) . . ? C90B B89B B88B 54.8(6) . . ? B83B B89B B88B 60.6(6) . . ? B84B B89B B88B 103.6(8) . . ? C90B B89B B87B 55.1(6) . . ? B83B B89B B87B 102.1(8) . . ? B84B B89B B87B 59.1(7) . . ? B88B B89B B87B 90.8(7) . . ? C91B C90B B86B 129.1(8) . . ? C91B C90B B88B 125.8(8) . . ? B86B C90B B88B 70.5(6) . . ? C91B C90B B87B 125.5(8) . . ? B86B C90B B87B 70.2(7) . . ? B88B C90B B87B 108.5(8) . . ? C91B C90B B89B 123.9(8) . . ? B86B C90B B89B 107.0(8) . . ? B88B C90B B89B 68.9(7) . . ? B87B C90B B89B 69.1(7) . . ? C96B C91B C92B 118.8(9) . . ? C96B C91B C90B 121.5(9) . . ? C92B C91B C90B 119.7(9) . . ? C91B C92B C93B 120.6(11) . . ? C94B C93B C92B 119.5(11) . . ? C95B C94B C93B 120.6(10) . . ? C94B C95B C96B 119.4(11) . . ? C91B C96B C95B 121.0(10) . . ? B82C B81C B85C 59.2(7) . . ? B82C B81C B86C 114.9(9) . . ? B85C B81C B86C 60.6(7) . . ? B82C B81C B87C 113.9(8) . . ? B85C B81C B87C 104.3(8) . . ? B86C B81C B87C 61.2(6) . . ? B82C B81C B83C 58.3(6) . . ? B85C B81C B83C 93.4(7) . . ? B86C B81C B83C 104.0(7) . . ? B87C B81C B83C 60.0(6) . . ? B82C B81C I80C 119.1(7) . . ? B85C B81C I80C 127.2(7) . . ? B86C B81C I80C 115.6(6) . . ? B87C B81C I80C 119.1(6) . . ? B83C B81C I80C 133.0(8) . . ? B81C B82C B84C 98.3(8) . . ? B81C B82C B85C 64.0(7) . . ? B84C B82C B85C 66.0(7) . . ? B81C B82C B83C 65.7(6) . . ? B84C B82C B83C 65.7(7) . . ? B85C B82C B83C 100.7(8) . . ? B82C B83C B88C 111.4(9) . . ? B82C B83C B87C 111.7(8) . . ? B88C B83C B87C 60.3(6) . . ? B82C B83C B81C 56.0(6) . . ? B88C B83C B81C 100.7(8) . . ? B87C B83C B81C 59.9(6) . . ? B82C B83C B84C 56.6(7) . . ? B88C B83C B84C 59.3(7) . . ? B87C B83C B84C 100.9(8) . . ? B81C B83C B84C 87.4(7) . . ? B82C B84C B88C 112.5(8) . . ? B82C B84C B89C 112.5(8) . . ? B88C B84C B89C 61.9(7) . . ? B82C B84C B83C 57.7(7) . . ? B88C B84C B83C 59.3(6) . . ? B89C B84C B83C 103.0(8) . . ? B82C B84C B85C 57.5(7) . . ? B88C B84C B85C 102.9(7) . . ? B89C B84C B85C 59.4(7) . . ? B83C B84C B85C 90.9(7) . . ? B82C B85C B81C 56.8(7) . . ? B82C B85C B86C 112.1(8) . . ? B81C B85C B86C 60.0(6) . . ? B82C B85C B89C 111.1(9) . . ? B81C B85C B89C 101.2(8) . . ? B86C B85C B89C 60.4(6) . . ? B82C B85C B84C 56.5(7) . . ? B81C B85C B84C 88.3(8) . . ? B86C B85C B84C 101.1(8) . . ? B89C B85C B84C 59.0(7) . . ? C90C B86C B81C 108.0(8) . . ? C90C B86C B85C 109.6(8) . . ? B81C B86C B85C 59.3(7) . . ? C90C B86C B89C 55.8(6) . . ? B81C B86C B89C 100.4(8) . . ? B85C B86C B89C 59.8(6) . . ? C90C B86C B87C 54.4(5) . . ? B81C B86C B87C 60.1(6) . . ? B85C B86C B87C 102.6(8) . . ? B89C B86C B87C 90.0(7) . . ? C90C B87C B88C 56.0(6) . . ? C90C B87C B81C 107.2(8) . . ? B88C B87C B81C 100.1(7) . . ? C90C B87C B83C 109.3(8) . . ? B88C B87C B83C 59.2(6) . . ? B81C B87C B83C 60.1(6) . . ? C90C B87C B86C 54.8(5) . . ? B88C B87C B86C 90.3(7) . . ? B81C B87C B86C 58.8(6) . . ? B83C B87C B86C 102.4(7) . . ? C90C B88C B84C 108.1(8) . . ? C90C B88C B83C 109.2(7) . . ? B84C B88C B83C 61.4(7) . . ? C90C B88C B87C 54.6(6) . . ? B84C B88C B87C 102.5(7) . . ? B83C B88C B87C 60.4(6) . . ? C90C B88C B89C 54.8(6) . . ? B84C B88C B89C 59.1(7) . . ? B83C B88C B89C 102.4(7) . . ? B87C B88C B89C 89.6(7) . . ? C90C B89C B84C 108.3(9) . . ? C90C B89C B85C 108.9(8) . . ? B84C B89C B85C 61.6(7) . . ? C90C B89C B86C 55.0(6) . . ? B84C B89C B86C 102.5(8) . . ? B85C B89C B86C 59.8(6) . . ? C90C B89C B88C 55.0(6) . . ? B84C B89C B88C 59.0(7) . . ? B85C B89C B88C 102.3(8) . . ? B86C B89C B88C 90.0(7) . . ? C91C C90C B87C 124.6(8) . . ? C91C C90C B86C 122.6(8) . . ? B87C C90C B86C 70.7(7) . . ? C91C C90C B89C 127.1(9) . . ? B87C C90C B89C 108.2(8) . . ? B86C C90C B89C 69.2(7) . . ? C91C C90C B88C 129.2(8) . . ? B87C C90C B88C 69.4(7) . . ? B86C C90C B88C 108.1(8) . . ? B89C C90C B88C 70.2(7) . . ? C92C C91C C96C 117.6(10) . . ? C92C C91C C90C 121.4(10) . . ? C96C C91C C90C 120.9(9) . . ? C91C C92C C93C 119.7(12) . . ? C94C C93C C92C 121.3(12) . . ? C95C C94C C93C 118.6(11) . . ? C94C C95C C96C 122.2(13) . . ? C95C C96C C91C 120.6(11) . . ? B82D B81D B88D 111.4(8) . . ? B82D B81D B89D 111.4(8) . . ? B88D B81D B89D 61.0(6) . . ? B82D B81D B85D 57.9(6) . . ? B88D B81D B85D 58.6(6) . . ? B89D B81D B85D 102.0(7) . . ? B82D B81D B83D 57.1(6) . . ? B88D B81D B83D 103.4(8) . . ? B89D B81D B83D 59.9(6) . . ? B85D B81D B83D 92.3(7) . . ? B82D B81D I80D 121.5(7) . . ? B88D B81D I80D 119.1(6) . . ? B89D B81D I80D 117.6(6) . . ? B85D B81D I80D 132.6(6) . . ? B83D B81D I80D 129.1(7) . . ? B84D B82D B83D 69.2(8) . . ? B84D B82D B81D 101.1(8) . . ? B83D B82D B81D 65.2(7) . . ? B84D B82D B85D 66.2(7) . . ? B83D B82D B85D 101.5(8) . . ? B81D B82D B85D 64.8(6) . . ? B82D B83D B86D 109.4(9) . . ? B82D B83D B89D 111.5(8) . . ? B86D B83D B89D 61.3(6) . . ? B82D B83D B81D 57.6(6) . . ? B86D B83D B81D 102.1(7) . . ? B89D B83D B81D 59.4(6) . . ? B82D B83D B84D 55.1(7) . . ? B86D B83D B84D 58.0(7) . . ? B89D B83D B84D 100.1(8) . . ? B81D B83D B84D 88.5(7) . . ? B82D B84D B87D 113.2(8) . . ? B82D B84D B86D 109.6(8) . . ? B87D B84D B86D 62.5(6) . . ? B82D B84D B85D 57.7(6) . . ? B87D B84D B85D 60.3(6) . . ? B86D B84D B85D 102.1(7) . . ? B82D B84D B83D 55.7(6) . . ? B87D B84D B83D 102.1(7) . . ? B86D B84D B83D 57.7(6) . . ? B85D B84D B83D 88.8(7) . . ? B82D B85D B88D 111.3(8) . . ? B82D B85D B87D 108.8(7) . . ? B88D B85D B87D 63.6(6) . . ? B82D B85D B81D 57.3(6) . . ? B88D B85D B81D 59.0(6) . . ? B87D B85D B81D 102.6(7) . . ? B82D B85D B84D 56.1(7) . . ? B88D B85D B84D 102.6(7) . . ? B87D B85D B84D 57.1(6) . . ? B81D B85D B84D 90.4(7) . . ? C90D B86D B83D 108.0(8) . . ? C90D B86D B84D 107.4(8) . . ? B83D B86D B84D 64.3(7) . . ? C90D B86D B89D 53.5(6) . . ? B83D B86D B89D 59.8(7) . . ? B84D B86D B89D 103.4(7) . . ? C90D B86D B87D 55.6(6) . . ? B83D B86D B87D 103.3(7) . . ? B84D B86D B87D 57.4(6) . . ? B89D B86D B87D 89.9(7) . . ? C90D B87D B84D 109.0(8) . . ? C90D B87D B85D 106.5(8) . . ? B84D B87D B85D 62.7(6) . . ? C90D B87D B86D 54.8(6) . . ? B84D B87D B86D 60.1(6) . . ? B85D B87D B86D 102.1(7) . . ? C90D B87D B88D 54.8(6) . . ? B84D B87D B88D 101.8(8) . . ? B85D B87D B88D 56.9(6) . . ? B86D B87D B88D 89.2(7) . . ? C90D B88D B85D 108.6(8) . . ? C90D B88D B81D 108.0(8) . . ? B85D B88D B81D 62.4(6) . . ? C90D B88D B89D 53.7(6) . . ? B85D B88D B89D 104.4(7) . . ? B81D B88D B89D 60.5(6) . . ? C90D B88D B87D 54.5(7) . . ? B85D B88D B87D 59.5(6) . . ? B81D B88D B87D 102.2(7) . . ? B89D B88D B87D 89.5(7) . . ? C90D B89D B81D 109.1(8) . . ? C90D B89D B83D 108.9(9) . . ? B81D B89D B83D 60.7(6) . . ? C90D B89D B88D 57.1(7) . . ? B81D B89D B88D 58.5(6) . . ? B83D B89D B88D 102.2(7) . . ? C90D B89D B86D 55.5(6) . . ? B81D B89D B86D 101.2(7) . . ? B83D B89D B86D 58.9(7) . . ? B88D B89D B86D 91.4(7) . . ? C91D C90D B89D 125.7(9) . . ? C91D C90D B86D 126.6(9) . . ? B89D C90D B86D 70.9(7) . . ? C91D C90D B87D 124.9(9) . . ? B89D C90D B87D 109.4(8) . . ? B86D C90D B87D 69.6(7) . . ? C91D C90D B88D 125.5(8) . . ? B89D C90D B88D 69.2(7) . . ? B86D C90D B88D 107.9(8) . . ? B87D C90D B88D 70.7(7) . . ? C92D C91D C96D 116.3(10) . . ? C92D C91D C90D 122.4(10) . . ? C96D C91D C90D 121.2(10) . . ? C91D C92D C93D 122.4(11) . . ? C94D C93D C92D 121.0(11) . . ? C93D C94D C95D 120.1(11) . . ? C96D C95D C94D 117.1(12) . . ? C91D C96D C95D 123.1(12) . . ? N71A C72A C73A 177.7(12) . . ? N71B C72B C73B 179.3(14) . . ? N71C C72C C73C 176.1(15) . . ? N71D C72D C73D 179.2(11) . . ? N71E C72E C73E 179.9(11) . . ? C72F N71F Ag1 136.3(11) . . ? N71F C72F C73F 176.4(17) . . ? N71G C72G C73G 175(2) . . ? N71H C72H C73H 175.2(16) . . ? N71I C72I C73I 180(2) . . ? N71J C72J C73J 179.2(16) . . ? N71K C72K C73K 176.7(16) . . ? N71L C72L C73L 177.6(14) . . ? N71M C72M C73M 176.6(17) . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 27.39 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max '4.120 (0.934 A from I80D)' _refine_diff_density_min -2.653 _refine_diff_density_rms 0.203