# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Christophe Schalley' _publ_contact_author_email SCHALLEY@CHEMIE.FU-BERLIN.DE _publ_section_title ; Self-assembling squares with amino acid-decorated bipyridines: Heterochiral self-sorting of dynamically interconverting diasteromers ; loop_ _publ_author_name 'Christophe Schalley' 'Marianne Engeser' 'Arne Lutzen' 'Martin Nieger' 'Alexander Rang' # Attachment 'B806916F_ccdc_684938_684940_cif.txt' # Attachment 'Schalley_AminoAcidSquares_AllCif.cif' data_cas014hy_(S,S-2)_rev _database_code_depnum_ccdc_archive 'CCDC 684938' _audit_creation_method SHELXL-97 _chemical_name_systematic ; (S,S)-2-[3'-(1-Methoxycarbonyl-ethylcarbamoyl)-[4,4']-bipyridinyl- 3-carbonyl]-amino-propionic acid methyl ester ; _chemical_name_common ; (S,S)-2-(3'-(1-Methoxycarbonyl-ethylcarbamoyl)-(4,4')- bipyridinyl-3-carbonyl)-amino-propionic acid methyl ester ; _chemical_melting_point ? _chemical_formula_moiety 'C20 H22 N4 O6' _chemical_formula_sum 'C20 H22 N4 O6' _chemical_formula_weight 414.42 _chemical_absolute_configuration syn loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 212121' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.709(1) _cell_length_b 11.104(1) _cell_length_c 21.032(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2033.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 213 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _exptl_crystal_description plates _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.102 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; dx = 45 mm, 90 sec./deg., 1 deg., 8 sets, 822 frames, scaling using SADABS, T-ratio = 0.7715 ; _diffrn_ambient_temperature 123(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-Nonius KappaCCD' _diffrn_measurement_method 'rotation in phi and omega, 1 deg.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33705 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 5.03 _diffrn_reflns_theta_max 27.47 _reflns_number_total 4640 _reflns_number_gt 4397 _reflns_threshold_expression >2sigma(I) _computing_data_collection Collect _computing_cell_refinement 'DIRAX, EVALCCD' _computing_data_reduction EVALCCD _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics XP _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. Absolute structure/configuration cannot be determined reliably, but known from unchanging chiral centres in the synthetic procedure: L-alanin (S), C22:S, C22':S ; _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^)+(0.0357P)^2^+0.5281P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.1(7) _refine_ls_number_reflns 4640 _refine_ls_number_parameters 279 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0752 _refine_ls_wR_factor_gt 0.0731 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.29388(13) 0.43678(11) 0.06860(5) 0.0154(2) Uani 1 1 d . . . C2 C 0.17996(13) 0.40341(11) 0.11180(6) 0.0158(2) Uani 1 1 d . . . C3 C 0.10279(14) 0.29579(12) 0.10228(6) 0.0195(2) Uani 1 1 d . . . H3 H 0.0237 0.2745 0.1313 0.023 Uiso 1 1 calc R . . N4 N 0.13370(13) 0.22037(10) 0.05446(5) 0.0223(2) Uani 1 1 d . . . C5 C 0.24343(15) 0.25296(12) 0.01413(6) 0.0221(3) Uani 1 1 d . . . H5 H 0.2675 0.1998 -0.0198 0.027 Uiso 1 1 calc R . . C6 C 0.32482(14) 0.35958(12) 0.01856(6) 0.0203(2) Uani 1 1 d . . . H6 H 0.4006 0.3795 -0.0122 0.024 Uiso 1 1 calc R . . C21 C 0.15506(13) 0.47497(11) 0.17095(6) 0.0165(2) Uani 1 1 d . . . O21 O 0.26536(10) 0.50098(9) 0.20500(4) 0.02200(19) Uani 1 1 d . . . N21 N 0.01103(12) 0.50588(10) 0.18456(5) 0.0179(2) Uani 1 1 d D . . H21 H -0.0610(17) 0.4847(14) 0.1589(7) 0.021 Uiso 1 1 d D . . C22 C -0.02741(14) 0.55560(11) 0.24624(6) 0.0175(2) Uani 1 1 d . . . H22 H 0.0513 0.6175 0.2576 0.021 Uiso 1 1 calc R . . C23 C -0.18463(14) 0.61608(12) 0.24491(6) 0.0213(3) Uani 1 1 d . . . H23A H -0.1853 0.6793 0.2124 0.032 Uiso 1 1 calc R . . H23B H -0.2062 0.6517 0.2866 0.032 Uiso 1 1 calc R . . H23C H -0.2635 0.5560 0.2349 0.032 Uiso 1 1 calc R . . C24 C -0.02239(15) 0.45627(12) 0.29566(6) 0.0209(2) Uani 1 1 d . . . O24 O -0.00085(16) 0.35231(10) 0.28481(5) 0.0398(3) Uani 1 1 d . . . O25 O -0.04900(12) 0.50080(9) 0.35307(4) 0.0270(2) Uani 1 1 d . . . C25 C -0.0296(2) 0.41981(16) 0.40505(7) 0.0405(4) Uani 1 1 d . . . H25A H -0.0868 0.3455 0.3967 0.061 Uiso 1 1 calc R . . H25B H -0.0683 0.4573 0.4441 0.061 Uiso 1 1 calc R . . H25C H 0.0797 0.4010 0.4101 0.061 Uiso 1 1 calc R . . C1' C 0.37352(14) 0.55536(11) 0.07124(5) 0.0169(2) Uani 1 1 d . . . C2' C 0.52427(14) 0.57022(11) 0.09211(5) 0.0172(2) Uani 1 1 d . . . C3' C 0.59224(16) 0.68248(12) 0.08490(6) 0.0226(3) Uani 1 1 d . . . H3' H 0.6954 0.6914 0.0988 0.027 Uiso 1 1 calc R . . N4' N 0.52360(15) 0.77797(10) 0.06011(6) 0.0271(3) Uani 1 1 d . . . C5' C 0.37884(17) 0.76258(13) 0.04090(7) 0.0274(3) Uani 1 1 d . . . H5' H 0.3266 0.8297 0.0231 0.033 Uiso 1 1 calc R . . C6' C 0.30070(16) 0.65482(12) 0.04546(6) 0.0230(3) Uani 1 1 d . . . H6' H 0.1976 0.6489 0.0310 0.028 Uiso 1 1 calc R . . C21' C 0.62000(14) 0.47258(11) 0.12064(6) 0.0171(2) Uani 1 1 d . . . O21' O 0.75312(10) 0.45706(8) 0.10217(4) 0.02140(19) Uani 1 1 d . . . N21' N 0.55542(12) 0.40926(10) 0.16717(5) 0.0176(2) Uani 1 1 d D . . H21' H 0.4648(16) 0.4277(14) 0.1799(7) 0.021 Uiso 1 1 d D . . C22' C 0.63727(15) 0.31131(12) 0.19815(6) 0.0199(2) Uani 1 1 d . . . H22' H 0.7464 0.3371 0.2041 0.024 Uiso 1 1 calc R . . C23' C 0.56966(17) 0.28703(14) 0.26327(6) 0.0278(3) Uani 1 1 d . . . H23D H 0.5719 0.3611 0.2886 0.042 Uiso 1 1 calc R . . H23E H 0.6301 0.2246 0.2847 0.042 Uiso 1 1 calc R . . H23F H 0.4633 0.2596 0.2587 0.042 Uiso 1 1 calc R . . C24' C 0.63712(16) 0.19844(12) 0.15760(6) 0.0230(3) Uani 1 1 d . . . O24' O 0.74985(13) 0.14210(10) 0.14518(5) 0.0354(2) Uani 1 1 d . . . O25' O 0.49595(12) 0.16992(9) 0.13940(6) 0.0343(3) Uani 1 1 d . . . C25' C 0.4838(2) 0.06012(14) 0.10278(9) 0.0411(4) Uani 1 1 d . . . H25D H 0.5280 0.0729 0.0605 0.062 Uiso 1 1 calc R . . H25E H 0.3755 0.0376 0.0986 0.062 Uiso 1 1 calc R . . H25F H 0.5398 -0.0045 0.1245 0.062 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 C1 0.0112(5) 0.0190(5) 0.0161(5) -0.0008(4) -0.0027(4) 0.0003(4) C2 0.0111(5) 0.0204(6) 0.0158(5) -0.0010(4) -0.0014(4) 0.0004(4) C3 0.0154(5) 0.0237(6) 0.0194(5) -0.0006(5) -0.0001(5) -0.0023(5) N4 0.0210(5) 0.0235(6) 0.0224(5) -0.0032(4) -0.0035(4) -0.0042(5) C5 0.0227(6) 0.0245(6) 0.0192(6) -0.0073(5) -0.0015(5) -0.0007(5) C6 0.0178(6) 0.0255(6) 0.0176(6) -0.0026(5) 0.0017(5) 0.0005(5) C21 0.0147(5) 0.0193(6) 0.0156(5) 0.0001(4) 0.0018(4) -0.0012(4) O21 0.0131(4) 0.0324(5) 0.0205(4) -0.0077(4) -0.0009(3) -0.0002(4) N21 0.0119(5) 0.0244(5) 0.0174(5) -0.0046(4) -0.0006(4) -0.0012(4) C22 0.0149(5) 0.0198(6) 0.0179(5) -0.0046(5) 0.0007(4) -0.0010(4) C23 0.0161(5) 0.0238(6) 0.0240(6) -0.0063(5) 0.0008(5) 0.0028(5) C24 0.0175(5) 0.0237(6) 0.0215(6) -0.0036(5) 0.0012(5) -0.0011(5) O24 0.0646(8) 0.0235(5) 0.0313(6) -0.0003(4) 0.0075(5) 0.0079(5) O25 0.0343(5) 0.0284(5) 0.0184(4) -0.0026(4) 0.0020(4) -0.0034(4) C25 0.0595(11) 0.0413(9) 0.0206(7) 0.0049(7) 0.0000(7) -0.0078(8) C1' 0.0162(5) 0.0193(6) 0.0152(5) -0.0024(4) 0.0032(4) -0.0003(5) C2' 0.0153(5) 0.0207(6) 0.0155(5) -0.0022(5) 0.0035(4) -0.0016(5) C3' 0.0214(6) 0.0240(6) 0.0224(6) -0.0022(5) 0.0033(5) -0.0054(5) N4' 0.0325(6) 0.0194(5) 0.0293(6) 0.0007(5) 0.0061(5) -0.0038(5) C5' 0.0323(7) 0.0209(6) 0.0290(7) 0.0031(5) 0.0032(6) 0.0040(6) C6' 0.0220(6) 0.0245(6) 0.0225(6) 0.0007(5) 0.0005(5) 0.0026(5) C21' 0.0140(5) 0.0190(6) 0.0183(5) -0.0066(4) -0.0020(4) -0.0027(4) O21' 0.0125(4) 0.0300(5) 0.0217(4) -0.0048(4) 0.0011(3) -0.0011(4) N21' 0.0121(5) 0.0193(5) 0.0215(5) -0.0013(4) 0.0005(4) 0.0003(4) C22' 0.0149(5) 0.0205(6) 0.0243(6) 0.0014(5) -0.0022(5) 0.0010(5) C23' 0.0310(7) 0.0291(7) 0.0232(7) 0.0024(5) 0.0007(5) 0.0034(6) C24' 0.0248(6) 0.0210(6) 0.0232(6) 0.0038(5) 0.0027(5) 0.0014(5) O24' 0.0302(5) 0.0354(6) 0.0405(6) -0.0050(5) 0.0006(5) 0.0123(5) O25' 0.0258(5) 0.0250(5) 0.0522(7) -0.0136(5) -0.0016(5) -0.0018(4) C25' 0.0453(9) 0.0267(7) 0.0513(10) -0.0126(7) 0.0006(8) -0.0063(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.3839(17) . ? C1 C2 1.3953(16) . ? C1 C1' 1.4892(17) . ? C2 C3 1.3856(18) . ? C2 C21 1.4920(16) . ? C3 N4 1.3362(17) . ? C3 H3 0.9500 . ? N4 C5 1.3280(17) . ? C5 C6 1.3830(18) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C21 O21 1.2325(14) . ? C21 N21 1.3316(15) . ? N21 C22 1.4490(15) . ? N21 H21 0.860(13) . ? C22 C24 1.5162(18) . ? C22 C23 1.5253(17) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 O24 1.1915(17) . ? C24 O25 1.3254(16) . ? O25 C25 1.4256(18) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C1' C6' 1.3841(18) . ? C1' C2' 1.3941(17) . ? C2' C3' 1.3883(18) . ? C2' C21' 1.4935(17) . ? C3' N4' 1.3241(19) . ? C3' H3' 0.9500 . ? N4' C5' 1.335(2) . ? C5' C6' 1.380(2) . ? C5' H5' 0.9500 . ? C6' H6' 0.9500 . ? C21' O21' 1.2347(15) . ? C21' N21' 1.3297(16) . ? N21' C22' 1.4545(16) . ? N21' H21' 0.858(13) . ? C22' C23' 1.5151(19) . ? C22' C24' 1.5159(18) . ? C22' H22' 1.0000 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24' O24' 1.1931(17) . ? C24' O25' 1.3260(17) . ? O25' C25' 1.4460(18) . ? C25' H25D 0.9800 . ? C25' H25E 0.9800 . ? C25' H25F 0.9800 . ? 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 C6 C1 C2 117.98(11) . . ? C6 C1 C1' 119.03(11) . . ? C2 C1 C1' 122.80(10) . . ? C3 C2 C1 118.67(11) . . ? C3 C2 C21 120.62(11) . . ? C1 C2 C21 120.32(11) . . ? N4 C3 C2 123.48(11) . . ? N4 C3 H3 118.3 . . ? C2 C3 H3 118.3 . . ? C5 N4 C3 117.06(11) . . ? N4 C5 C6 123.99(12) . . ? N4 C5 H5 118.0 . . ? C6 C5 H5 118.0 . . ? C5 C6 C1 118.80(11) . . ? C5 C6 H6 120.6 . . ? C1 C6 H6 120.6 . . ? O21 C21 N21 123.29(11) . . ? O21 C21 C2 119.74(10) . . ? N21 C21 C2 116.96(10) . . ? C21 N21 C22 120.55(10) . . ? C21 N21 H21 118.8(11) . . ? C22 N21 H21 119.8(11) . . ? N21 C22 C24 109.26(10) . . ? N21 C22 C23 111.03(10) . . ? C24 C22 C23 111.02(11) . . ? N21 C22 H22 108.5 . . ? C24 C22 H22 108.5 . . ? C23 C22 H22 108.5 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O24 C24 O25 124.29(13) . . ? O24 C24 C22 125.32(12) . . ? O25 C24 C22 110.37(11) . . ? C24 O25 C25 116.27(12) . . ? O25 C25 H25A 109.5 . . ? O25 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? O25 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C6' C1' C2' 117.41(12) . . ? C6' C1' C1 118.53(11) . . ? C2' C1' C1 123.70(11) . . ? C3' C2' C1' 118.26(12) . . ? C3' C2' C21' 117.24(11) . . ? C1' C2' C21' 124.49(11) . . ? N4' C3' C2' 124.71(12) . . ? N4' C3' H3' 117.6 . . ? C2' C3' H3' 117.6 . . ? C3' N4' C5' 116.30(12) . . ? N4' C5' C6' 123.76(13) . . ? N4' C5' H5' 118.1 . . ? C6' C5' H5' 118.1 . . ? C5' C6' C1' 119.55(13) . . ? C5' C6' H6' 120.2 . . ? C1' C6' H6' 120.2 . . ? O21' C21' N21' 123.69(12) . . ? O21' C21' C2' 119.94(11) . . ? N21' C21' C2' 116.32(10) . . ? C21' N21' C22' 121.18(10) . . ? C21' N21' H21' 119.5(11) . . ? C22' N21' H21' 119.3(11) . . ? N21' C22' C23' 110.34(11) . . ? N21' C22' C24' 111.46(10) . . ? C23' C22' C24' 111.17(11) . . ? N21' C22' H22' 107.9 . . ? C23' C22' H22' 107.9 . . ? C24' C22' H22' 107.9 . . ? C22' C23' H23D 109.5 . . ? C22' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C22' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? O24' C24' O25' 125.06(13) . . ? O24' C24' C22' 123.78(13) . . ? O25' C24' C22' 111.14(11) . . ? C24' O25' C25' 115.02(12) . . ? O25' C25' H25D 109.5 . . ? O25' C25' H25E 109.5 . . ? H25D C25' H25E 109.5 . . ? O25' C25' H25F 109.5 . . ? H25D C25' H25F 109.5 . . ? H25E C25' H25F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.56(17) . . . . ? C1' C1 C2 C3 174.34(11) . . . . ? C6 C1 C2 C21 172.32(11) . . . . ? C1' C1 C2 C21 -12.78(17) . . . . ? C1 C2 C3 N4 1.46(19) . . . . ? C21 C2 C3 N4 -171.40(12) . . . . ? C2 C3 N4 C5 -0.83(19) . . . . ? C3 N4 C5 C6 -0.70(19) . . . . ? N4 C5 C6 C1 1.5(2) . . . . ? C2 C1 C6 C5 -0.82(17) . . . . ? C1' C1 C6 C5 -175.92(11) . . . . ? C3 C2 C21 O21 123.41(13) . . . . ? C1 C2 C21 O21 -49.33(17) . . . . ? C3 C2 C21 N21 -55.50(16) . . . . ? C1 C2 C21 N21 131.76(12) . . . . ? O21 C21 N21 C22 -10.24(19) . . . . ? C2 C21 N21 C22 168.62(11) . . . . ? C21 N21 C22 C24 -73.20(14) . . . . ? C21 N21 C22 C23 164.02(11) . . . . ? N21 C22 C24 O24 -4.82(19) . . . . ? C23 C22 C24 O24 117.95(16) . . . . ? N21 C22 C24 O25 176.61(10) . . . . ? C23 C22 C24 O25 -60.61(14) . . . . ? O24 C24 O25 C25 8.7(2) . . . . ? C22 C24 O25 C25 -172.75(12) . . . . ? C6 C1 C1' C6' 94.02(14) . . . . ? C2 C1 C1' C6' -80.84(15) . . . . ? C6 C1 C1' C2' -78.92(15) . . . . ? C2 C1 C1' C2' 106.23(14) . . . . ? C6' C1' C2' C3' -0.97(17) . . . . ? C1 C1' C2' C3' 172.04(11) . . . . ? C6' C1' C2' C21' -179.57(11) . . . . ? C1 C1' C2' C21' -6.56(18) . . . . ? C1' C2' C3' N4' 0.81(19) . . . . ? C21' C2' C3' N4' 179.51(12) . . . . ? C2' C3' N4' C5' -0.2(2) . . . . ? C3' N4' C5' C6' -0.2(2) . . . . ? N4' C5' C6' C1' 0.0(2) . . . . ? C2' C1' C6' C5' 0.60(19) . . . . ? C1 C1' C6' C5' -172.79(12) . . . . ? C3' C2' C21' O21' -45.73(16) . . . . ? C1' C2' C21' O21' 132.89(12) . . . . ? C3' C2' C21' N21' 131.92(12) . . . . ? C1' C2' C21' N21' -49.46(16) . . . . ? O21' C21' N21' C22' -2.95(18) . . . . ? C2' C21' N21' C22' 179.49(10) . . . . ? C21' N21' C22' C23' 158.01(11) . . . . ? C21' N21' C22' C24' -77.97(14) . . . . ? N21' C22' C24' O24' 129.67(14) . . . . ? C23' C22' C24' O24' -106.78(15) . . . . ? N21' C22' C24' O25' -51.78(15) . . . . ? C23' C22' C24' O25' 71.77(14) . . . . ? O24' C24' O25' C25' 1.2(2) . . . . ? C22' C24' O25' C25' -177.36(12) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N21 H21 O21' 0.860(13) 2.034(14) 2.8882(14) 171.7(15) 1_455 N21' H21' O21 0.858(13) 1.990(13) 2.8376(14) 169.5(15) . C5 H5 O21' 0.95 2.46 3.3806(15) 163.4 4_455 C6 H6 N4 0.95 2.48 3.2222(17) 135.2 4 C6' H6' N4' 0.95 2.57 3.3632(18) 140.6 4_465 C23 H23A O24 0.98 2.51 3.1434(18) 121.8 3 _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.261 _refine_diff_density_min -0.185 _refine_diff_density_rms 0.035 #============================================================================== data_cas015hy_(R,R-2)_rev _database_code_depnum_ccdc_archive 'CCDC 684939' _audit_creation_method SHELXL-97 _chemical_name_systematic ; (R,R)-2-[3'-(1-Methoxycarbonyl-ethylcarbamoyl)-[4,4']-bipyridinyl- 3-carbonyl]-amino-propionic acid methyl ester ; _chemical_name_common ; (R,R)-2-(3'-(1-Methoxycarbonyl-ethylcarbamoyl)-(4,4')- bipyridinyl-3-carbonyl)-amino-propionic acid methyl ester ; _chemical_melting_point ? _chemical_formula_moiety 'C20 H22 N4 O6' _chemical_formula_sum 'C20 H22 N4 O6' _chemical_formula_weight 414.42 _chemical_absolute_configuration syn loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 212121' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.732(1) _cell_length_b 11.123(1) _cell_length_c 21.076(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2047.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 112 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _exptl_crystal_description rods _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; dx = 40 mm, 70 sec./deg., 1 deg., 5 sets, 630 frames, scaling using SADABS, T-ratio = 0.6474 ; _diffrn_ambient_temperature 123(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-Nonius KappaCCD' _diffrn_measurement_method 'rotation in phi and omega, 1 deg.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29007 _diffrn_reflns_av_R_equivalents 0.0674 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 5.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4671 _reflns_number_gt 4127 _reflns_threshold_expression >2sigma(I) _computing_data_collection Collect _computing_cell_refinement 'DIRAX, EVALCCD' _computing_data_reduction EVALCCD _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics XP _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. Absolute structure/configuration cannot be determined reliably, but known from unchanging chiral centres in the synthetic procedure: D-alanin (R), C22:R, C22':R. ; _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^)+(0.0445P)^2^+0.5779P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.7(9) _refine_ls_number_reflns 4671 _refine_ls_number_parameters 279 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0944 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.70645(18) 0.56321(15) 0.43140(8) 0.0140(3) Uani 1 1 d . . . C2 C 0.81987(19) 0.59601(15) 0.38827(8) 0.0153(3) Uani 1 1 d . . . C3 C 0.8971(2) 0.70439(16) 0.39774(9) 0.0189(4) Uani 1 1 d . . . H3 H 0.9757 0.7258 0.3687 0.023 Uiso 1 1 calc R . . N4 N 0.86628(18) 0.77966(14) 0.44560(7) 0.0213(3) Uani 1 1 d . . . C5 C 0.7567(2) 0.74706(16) 0.48584(8) 0.0202(4) Uani 1 1 d . . . H5 H 0.7326 0.8002 0.5197 0.024 Uiso 1 1 calc R . . C6 C 0.6753(2) 0.64018(16) 0.48155(8) 0.0194(4) Uani 1 1 d . . . H6 H 0.5999 0.6202 0.5123 0.023 Uiso 1 1 calc R . . C21 C 0.84535(19) 0.52488(15) 0.32912(8) 0.0156(3) Uani 1 1 d . . . O21 O 0.73490(14) 0.49856(12) 0.29514(6) 0.0214(3) Uani 1 1 d . . . N21 N 0.98917(17) 0.49382(14) 0.31547(7) 0.0179(3) Uani 1 1 d D . . H21 H 1.063(2) 0.5143(19) 0.3413(9) 0.021 Uiso 1 1 d D . . C22 C 1.0278(2) 0.44404(15) 0.25392(8) 0.0173(3) Uani 1 1 d . . . H22 H 0.9494 0.3821 0.2427 0.021 Uiso 1 1 calc R . . C23 C 1.1847(2) 0.38391(16) 0.25508(9) 0.0206(4) Uani 1 1 d . . . H23A H 1.1856 0.3207 0.2875 0.031 Uiso 1 1 calc R . . H23B H 1.2632 0.4440 0.2650 0.031 Uiso 1 1 calc R . . H23C H 1.2060 0.3484 0.2135 0.031 Uiso 1 1 calc R . . C24 C 1.0224(2) 0.54339(16) 0.20431(9) 0.0203(4) Uani 1 1 d . . . O24 O 1.0000(2) 0.64753(13) 0.21527(7) 0.0386(4) Uani 1 1 d . . . O25 O 1.04901(16) 0.49905(12) 0.14698(6) 0.0259(3) Uani 1 1 d . . . C25 C 1.0289(3) 0.5801(2) 0.09496(10) 0.0389(5) Uani 1 1 d . . . H25A H 1.0855 0.6545 0.1033 0.058 Uiso 1 1 calc R . . H25B H 0.9198 0.5984 0.0899 0.058 Uiso 1 1 calc R . . H25C H 1.0677 0.5428 0.0560 0.058 Uiso 1 1 calc R . . C1' C 0.6267(2) 0.44432(15) 0.42880(8) 0.0157(3) Uani 1 1 d . . . C2' C 0.4765(2) 0.42951(15) 0.40802(8) 0.0162(3) Uani 1 1 d . . . C3' C 0.4083(2) 0.31683(16) 0.41505(9) 0.0208(4) Uani 1 1 d . . . H3' H 0.3056 0.3077 0.4011 0.025 Uiso 1 1 calc R . . N4' N 0.4774(2) 0.22130(14) 0.44001(8) 0.0252(4) Uani 1 1 d . . . C5' C 0.6212(2) 0.23689(17) 0.45908(10) 0.0260(4) Uani 1 1 d . . . H5' H 0.6733 0.1698 0.4768 0.031 Uiso 1 1 calc R . . C6' C 0.6997(2) 0.34478(16) 0.45479(9) 0.0215(4) Uani 1 1 d . . . H6' H 0.8024 0.3507 0.4694 0.026 Uiso 1 1 calc R . . C21' C 0.3804(2) 0.52712(15) 0.37932(8) 0.0164(3) Uani 1 1 d . . . O21' O 0.24714(14) 0.54217(11) 0.39794(6) 0.0202(3) Uani 1 1 d . . . N21' N 0.44450(17) 0.58989(13) 0.33294(7) 0.0165(3) Uani 1 1 d D . . H21' H 0.5379(19) 0.5732(18) 0.3193(9) 0.020 Uiso 1 1 d D . . C22' C 0.3624(2) 0.68817(16) 0.30189(9) 0.0192(4) Uani 1 1 d . . . H22' H 0.2536 0.6625 0.2960 0.023 Uiso 1 1 calc R . . C23' C 0.4303(2) 0.71250(18) 0.23672(9) 0.0271(4) Uani 1 1 d . . . H23D H 0.4280 0.6385 0.2115 0.041 Uiso 1 1 calc R . . H23E H 0.5364 0.7398 0.2414 0.041 Uiso 1 1 calc R . . H23F H 0.3701 0.7748 0.2153 0.041 Uiso 1 1 calc R . . C24' C 0.3628(2) 0.80115(16) 0.34229(9) 0.0213(4) Uani 1 1 d . . . O24' O 0.24988(18) 0.85744(13) 0.35491(7) 0.0335(3) Uani 1 1 d . . . O25' O 0.50395(17) 0.82967(12) 0.36057(8) 0.0326(4) Uani 1 1 d . . . C25' C 0.5160(3) 0.93975(19) 0.39724(12) 0.0399(6) Uani 1 1 d . . . H25D H 0.4711 0.9273 0.4393 0.060 Uiso 1 1 calc R . . H25E H 0.4610 1.0044 0.3754 0.060 Uiso 1 1 calc R . . H25F H 0.6241 0.9619 0.4018 0.060 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 C1 0.0097(7) 0.0141(8) 0.0180(8) -0.0002(6) -0.0032(6) 0.0005(6) C2 0.0128(8) 0.0149(8) 0.0183(8) -0.0009(6) -0.0017(6) 0.0001(6) C3 0.0155(8) 0.0195(9) 0.0216(8) 0.0004(7) -0.0006(7) -0.0024(7) N4 0.0203(7) 0.0191(8) 0.0245(8) -0.0041(6) -0.0036(6) -0.0036(7) C5 0.0219(9) 0.0188(8) 0.0200(9) -0.0075(7) -0.0011(7) -0.0003(7) C6 0.0183(9) 0.0203(9) 0.0195(9) -0.0013(7) 0.0021(7) -0.0010(7) C21 0.0164(8) 0.0130(8) 0.0173(8) 0.0009(6) 0.0010(6) -0.0014(6) O21 0.0145(6) 0.0274(7) 0.0222(6) -0.0080(5) -0.0015(5) 0.0004(5) N21 0.0132(7) 0.0197(7) 0.0208(7) -0.0039(6) -0.0002(6) -0.0017(6) C22 0.0157(8) 0.0149(8) 0.0213(8) -0.0050(7) 0.0007(7) -0.0012(7) C23 0.0164(8) 0.0199(9) 0.0256(10) -0.0061(7) -0.0007(7) 0.0017(7) C24 0.0162(8) 0.0208(9) 0.0238(9) -0.0039(7) 0.0006(7) -0.0022(7) O24 0.0646(12) 0.0177(7) 0.0335(8) -0.0005(6) 0.0072(8) 0.0086(7) O25 0.0349(8) 0.0223(7) 0.0204(6) -0.0022(6) 0.0020(6) -0.0023(6) C25 0.0578(15) 0.0377(12) 0.0212(10) 0.0040(9) 0.0004(10) -0.0079(11) C1' 0.0170(8) 0.0135(8) 0.0166(8) -0.0019(7) 0.0035(7) -0.0010(7) C2' 0.0164(8) 0.0144(8) 0.0177(8) -0.0023(7) 0.0036(6) -0.0011(6) C3' 0.0205(9) 0.0181(9) 0.0238(9) -0.0016(7) 0.0029(7) -0.0049(7) N4' 0.0307(9) 0.0149(7) 0.0300(9) 0.0018(7) 0.0052(7) -0.0026(7) C5' 0.0315(10) 0.0159(9) 0.0305(10) 0.0037(8) 0.0026(9) 0.0031(8) C6' 0.0225(9) 0.0183(9) 0.0236(9) 0.0015(7) 0.0011(7) 0.0025(7) C21' 0.0154(8) 0.0151(8) 0.0186(8) -0.0082(7) -0.0023(7) -0.0025(7) O21' 0.0138(6) 0.0232(6) 0.0234(6) -0.0048(5) 0.0006(5) -0.0012(5) N21' 0.0135(7) 0.0135(7) 0.0226(8) -0.0001(6) 0.0005(6) 0.0007(6) C22' 0.0156(8) 0.0149(8) 0.0271(9) 0.0018(7) -0.0036(7) 0.0009(7) C23' 0.0318(11) 0.0238(10) 0.0256(10) 0.0033(8) -0.0003(8) 0.0038(8) C24' 0.0234(9) 0.0161(8) 0.0244(9) 0.0038(7) 0.0020(8) 0.0003(7) O24' 0.0287(8) 0.0286(7) 0.0432(9) -0.0050(7) 0.0021(7) 0.0104(6) O25' 0.0275(8) 0.0180(7) 0.0524(9) -0.0135(6) -0.0020(7) -0.0012(6) C25' 0.0460(14) 0.0207(10) 0.0531(14) -0.0149(10) 0.0018(11) -0.0069(10) _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 C1 C6 1.387(2) . ? C1 C2 1.393(2) . ? C1 C1' 1.495(2) . ? C2 C3 1.396(2) . ? C2 C21 1.493(2) . ? C3 N4 1.338(2) . ? C3 H3 0.9500 . ? N4 C5 1.329(2) . ? C5 C6 1.388(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C21 O21 1.236(2) . ? C21 N21 1.334(2) . ? N21 C22 1.450(2) . ? N21 H21 0.871(15) . ? C22 C24 1.522(3) . ? C22 C23 1.525(2) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 O24 1.197(2) . ? C24 O25 1.326(2) . ? O25 C25 1.430(2) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C1' C6' 1.390(2) . ? C1' C2' 1.393(2) . ? C2' C3' 1.395(2) . ? C2' C21' 1.500(2) . ? C3' N4' 1.330(2) . ? C3' H3' 0.9500 . ? N4' C5' 1.330(3) . ? C5' C6' 1.385(3) . ? C5' H5' 0.9500 . ? C6' H6' 0.9500 . ? C21' O21' 1.239(2) . ? C21' N21' 1.325(2) . ? N21' C22' 1.462(2) . ? N21' H21' 0.884(15) . ? C22' C24' 1.518(3) . ? C22' C23' 1.520(3) . ? C22' H22' 1.0000 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24' O24' 1.198(2) . ? C24' O25' 1.330(2) . ? O25' C25' 1.452(2) . ? C25' H25D 0.9800 . ? C25' H25E 0.9800 . ? C25' H25F 0.9800 . ? 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 C6 C1 C2 118.37(15) . . ? C6 C1 C1' 118.83(15) . . ? C2 C1 C1' 122.60(15) . . ? C1 C2 C3 118.46(16) . . ? C1 C2 C21 120.80(15) . . ? C3 C2 C21 120.33(15) . . ? N4 C3 C2 123.42(16) . . ? N4 C3 H3 118.3 . . ? C2 C3 H3 118.3 . . ? C5 N4 C3 117.08(15) . . ? N4 C5 C6 124.12(16) . . ? N4 C5 H5 117.9 . . ? C6 C5 H5 117.9 . . ? C1 C6 C5 118.53(16) . . ? C1 C6 H6 120.7 . . ? C5 C6 H6 120.7 . . ? O21 C21 N21 123.24(16) . . ? O21 C21 C2 119.52(15) . . ? N21 C21 C2 117.23(15) . . ? C21 N21 C22 120.70(15) . . ? C21 N21 H21 119.3(14) . . ? C22 N21 H21 119.2(14) . . ? N21 C22 C24 109.28(14) . . ? N21 C22 C23 111.22(15) . . ? C24 C22 C23 110.93(15) . . ? N21 C22 H22 108.4 . . ? C24 C22 H22 108.4 . . ? C23 C22 H22 108.4 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O24 C24 O25 124.37(18) . . ? O24 C24 C22 125.09(17) . . ? O25 C24 C22 110.53(15) . . ? C24 O25 C25 116.29(15) . . ? O25 C25 H25A 109.5 . . ? O25 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? O25 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C6' C1' C2' 117.49(16) . . ? C6' C1' C1 118.46(15) . . ? C2' C1' C1 123.68(15) . . ? C1' C2' C3' 118.33(16) . . ? C1' C2' C21' 124.63(15) . . ? C3' C2' C21' 117.03(15) . . ? N4' C3' C2' 124.49(17) . . ? N4' C3' H3' 117.8 . . ? C2' C3' H3' 117.8 . . ? C3' N4' C5' 116.32(16) . . ? N4' C5' C6' 124.11(18) . . ? N4' C5' H5' 117.9 . . ? C6' C5' H5' 117.9 . . ? C5' C6' C1' 119.26(18) . . ? C5' C6' H6' 120.4 . . ? C1' C6' H6' 120.4 . . ? O21' C21' N21' 123.99(16) . . ? O21' C21' C2' 119.70(16) . . ? N21' C21' C2' 116.26(15) . . ? C21' N21' C22' 121.13(15) . . ? C21' N21' H21' 121.2(13) . . ? C22' N21' H21' 117.7(13) . . ? N21' C22' C24' 111.52(14) . . ? N21' C22' C23' 110.28(15) . . ? C24' C22' C23' 111.01(15) . . ? N21' C22' H22' 108.0 . . ? C24' C22' H22' 108.0 . . ? C23' C22' H22' 108.0 . . ? C22' C23' H23D 109.5 . . ? C22' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C22' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? O24' C24' O25' 125.03(17) . . ? O24' C24' C22' 123.73(17) . . ? O25' C24' C22' 111.23(15) . . ? C24' O25' C25' 115.01(16) . . ? O25' C25' H25D 109.5 . . ? O25' C25' H25E 109.5 . . ? H25D C25' H25E 109.5 . . ? O25' C25' H25F 109.5 . . ? H25D C25' H25F 109.5 . . ? H25E C25' H25F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.3(2) . . . . ? C1' C1 C2 C3 -174.48(16) . . . . ? C6 C1 C2 C21 -172.37(15) . . . . ? C1' C1 C2 C21 12.9(2) . . . . ? C1 C2 C3 N4 -1.1(3) . . . . ? C21 C2 C3 N4 171.56(16) . . . . ? C2 C3 N4 C5 0.5(3) . . . . ? C3 N4 C5 C6 0.9(3) . . . . ? C2 C1 C6 C5 1.0(2) . . . . ? C1' C1 C6 C5 176.00(16) . . . . ? N4 C5 C6 C1 -1.7(3) . . . . ? C1 C2 C21 O21 48.9(2) . . . . ? C3 C2 C21 O21 -123.59(18) . . . . ? C1 C2 C21 N21 -131.69(17) . . . . ? C3 C2 C21 N21 55.8(2) . . . . ? O21 C21 N21 C22 10.5(3) . . . . ? C2 C21 N21 C22 -168.87(15) . . . . ? C21 N21 C22 C24 73.0(2) . . . . ? C21 N21 C22 C23 -164.22(15) . . . . ? N21 C22 C24 O24 4.7(3) . . . . ? C23 C22 C24 O24 -118.3(2) . . . . ? N21 C22 C24 O25 -176.58(14) . . . . ? C23 C22 C24 O25 60.44(19) . . . . ? O24 C24 O25 C25 -8.6(3) . . . . ? C22 C24 O25 C25 172.62(17) . . . . ? C6 C1 C1' C6' -93.8(2) . . . . ? C2 C1 C1' C6' 80.9(2) . . . . ? C6 C1 C1' C2' 79.0(2) . . . . ? C2 C1 C1' C2' -106.3(2) . . . . ? C6' C1' C2' C3' 0.6(2) . . . . ? C1 C1' C2' C3' -172.24(16) . . . . ? C6' C1' C2' C21' 179.53(16) . . . . ? C1 C1' C2' C21' 6.7(3) . . . . ? C1' C2' C3' N4' -0.5(3) . . . . ? C21' C2' C3' N4' -179.48(17) . . . . ? C2' C3' N4' C5' -0.1(3) . . . . ? C3' N4' C5' C6' 0.5(3) . . . . ? N4' C5' C6' C1' -0.4(3) . . . . ? C2' C1' C6' C5' -0.2(3) . . . . ? C1 C1' C6' C5' 173.01(16) . . . . ? C1' C2' C21' O21' -132.97(18) . . . . ? C3' C2' C21' O21' 46.0(2) . . . . ? C1' C2' C21' N21' 49.4(2) . . . . ? C3' C2' C21' N21' -131.63(16) . . . . ? O21' C21' N21' C22' 3.2(2) . . . . ? C2' C21' N21' C22' -179.28(14) . . . . ? C21' N21' C22' C24' 77.9(2) . . . . ? C21' N21' C22' C23' -158.23(16) . . . . ? N21' C22' C24' O24' -129.43(19) . . . . ? C23' C22' C24' O24' 107.2(2) . . . . ? N21' C22' C24' O25' 51.6(2) . . . . ? C23' C22' C24' O25' -71.8(2) . . . . ? O24' C24' O25' C25' -1.5(3) . . . . ? C22' C24' O25' C25' 177.46(17) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N21 H21 O21' 0.871(15) 2.030(16) 2.8956(19) 173(2) 1_655 N21' H21' O21 0.884(15) 1.977(16) 2.8454(19) 167.0(19) . C5 H5 O21' 0.95 2.47 3.392(2) 163.3 4_566 C6 H6 N4 0.95 2.49 3.230(2) 135.0 4_466 C6' H6' N4' 0.95 2.57 3.366(3) 141.2 4_556 C23 H23A O24 0.98 2.52 3.147(2) 121.8 3_745 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.254 _refine_diff_density_min -0.243 _refine_diff_density_rms 0.046 #============================================================================== data_cas013hy_compound_3b_rev _database_code_depnum_ccdc_archive 'CCDC 684940' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C188 H192 N16 O24 P8 Pt4, 8(C F3 O3 S), 7(C3 H6 O) ; _chemical_formula_sum 'C217 H234 F24 N16 O55 P8 Pt4 S8' _chemical_formula_weight 5686.80 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.955(1) _cell_length_b 27.472(1) _cell_length_c 31.536(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.57(1) _cell_angle_gamma 90.00 _cell_volume 12736.5(16) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 500 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _exptl_crystal_description blocks _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5728 _exptl_absorpt_coefficient_mu 2.398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3258 _exptl_absorpt_correction_T_max 0.4305 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; dx = 60 mm, 120 sec./deg., 1 deg., 5 sets, 740 frames, several data sets from crystals were coledted, but this is the best one ; _diffrn_ambient_temperature 123(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-Nonius KappaCCD' _diffrn_measurement_method 'rotation in phi and omega, 1 deg.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 113953 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 5.02 _diffrn_reflns_theta_max 25.03 _reflns_number_total 42874 _reflns_number_gt 37502 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'DIRAX (Duisenberg, 1992)' _computing_data_reduction 'EVALCCD (Duisenberg et al, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP (Sheldrick, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The structure shows unequivocal the constitution, conformation and configuration of the cation, with probably disorder in the side chains, the phenyl groups, the anions and the solvent and a large void (1200 \%A3) with heavily disordered, unidentifiable solvent. Due to the bad quality of the data, caused by probable disorder of the side chains, some phenyl groups, the trifluoromethanesulfonate anions, the solvent acetone, and the unidentifiable solvent molecules, only the Pt, P and six of the eight S-atoms were refined anisotropically. Restraints for geometry and displacement parameters were used to refine the sidechains, the anions and the solvent molecules. The phenyl groups were refined as a rigid group using a constrained model (AFIX 66). The disorder of the anions, side chains, phenyl groups, and solvent molecules could not be resolved. Due to that problems, there are a also number of short intermolecular H H, but also X Y contacts, and NH-groups without acceptor. ; _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^)+(0.0850P)^2^+195.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.061(8) _refine_ls_number_reflns 42874 _refine_ls_number_parameters 1241 _refine_ls_number_restraints 3078 _refine_ls_R_factor_all 0.0902 _refine_ls_R_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.2060 _refine_ls_wR_factor_gt 0.1929 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.77909(3) 0.40800(3) 0.550737(12) 0.02635(10) Uani 1 1 d . . . P101 P 0.8377(3) 0.34858(16) 0.51443(14) 0.0325(9) Uani 1 1 d . . . P102 P 0.8368(3) 0.46905(16) 0.51585(15) 0.0352(9) Uani 1 1 d . . . N101 N 0.7225(8) 0.4597(5) 0.5871(4) 0.030(3) Uiso 1 1 d . . . C102 C 0.6421(9) 0.4800(5) 0.5725(5) 0.030(3) Uiso 1 1 d . . . H102 H 0.6070 0.4681 0.5464 0.036 Uiso 1 1 calc R . . C103 C 0.6079(6) 0.5169(4) 0.5932(4) 0.025(3) Uiso 1 1 d D . . C104 C 0.6581(9) 0.5361(5) 0.6338(5) 0.026(3) Uiso 1 1 d . . . C105 C 0.7406(11) 0.5104(6) 0.6492(6) 0.038(4) Uiso 1 1 d . . . H105 H 0.7762 0.5191 0.6763 0.045 Uiso 1 1 calc R . . C106 C 0.7714(11) 0.4716(6) 0.6246(6) 0.042(4) Uiso 1 1 d . . . H106 H 0.8264 0.4549 0.6354 0.050 Uiso 1 1 calc R . . C107 C 0.6307(9) 0.5722(5) 0.6600(5) 0.026(3) Uiso 1 1 d . . . C108 C 0.5426(11) 0.5692(6) 0.6718(6) 0.042(4) Uiso 1 1 d . . . H108 H 0.5021 0.5438 0.6604 0.050 Uiso 1 1 calc R . . C109 C 0.5175(10) 0.6012(5) 0.6981(5) 0.031(3) Uiso 1 1 d . . . H109 H 0.4583 0.5987 0.7048 0.037 Uiso 1 1 calc R . . N110 N 0.5748(8) 0.6387(5) 0.7168(4) 0.030(3) Uiso 1 1 d . . . C111 C 0.6533(10) 0.6411(6) 0.7076(5) 0.034(3) Uiso 1 1 d . . . H111 H 0.6933 0.6659 0.7207 0.041 Uiso 1 1 calc R . . C112 C 0.6847(7) 0.6087(5) 0.6788(4) 0.031(3) Uiso 1 1 d D . . C113 C 0.5194(6) 0.5410(3) 0.5746(5) 0.033(3) Uiso 1 1 d DU . . O113 O 0.5130(7) 0.5847(3) 0.5713(4) 0.045(3) Uiso 1 1 d DU . . N113 N 0.4517(6) 0.5112(3) 0.5608(4) 0.040(2) Uiso 1 1 d DU . . H113 H 0.4592 0.4795 0.5628 0.048 Uiso 1 1 calc R . . C114 C 0.3625(8) 0.5325(5) 0.5417(4) 0.053(3) Uiso 1 1 d DU . . H114 H 0.3177 0.5052 0.5392 0.063 Uiso 1 1 calc R . . C115 C 0.3609(14) 0.5508(8) 0.4957(4) 0.083(5) Uiso 1 1 d DU . . H11A H 0.3807 0.5246 0.4785 0.124 Uiso 1 1 calc R . . H11B H 0.4020 0.5787 0.4965 0.124 Uiso 1 1 calc R . . H11C H 0.2989 0.5607 0.4828 0.124 Uiso 1 1 calc R . . C116 C 0.3319(11) 0.5683(5) 0.5702(4) 0.057(3) Uiso 1 1 d DU . . O116 O 0.3424(11) 0.5656(5) 0.6090(4) 0.082(4) Uiso 1 1 d DU . . O117 O 0.2838(9) 0.6046(4) 0.5484(4) 0.069(3) Uiso 1 1 d DU . . C117 C 0.2503(16) 0.6414(7) 0.5771(7) 0.091(6) Uiso 1 1 d DU . . H11D H 0.1854 0.6476 0.5666 0.136 Uiso 1 1 calc R . . H11E H 0.2844 0.6718 0.5766 0.136 Uiso 1 1 calc R . . H11F H 0.2591 0.6288 0.6066 0.136 Uiso 1 1 calc R . . C118 C 0.7753(7) 0.6184(7) 0.6670(4) 0.052(3) Uiso 1 1 d DU . . O118 O 0.7872(8) 0.6143(5) 0.6305(3) 0.055(3) Uiso 1 1 d DU . . N118 N 0.8430(8) 0.6248(6) 0.6994(4) 0.085(4) Uiso 1 1 d DU . . H118 H 0.8344 0.6244 0.7262 0.101 Uiso 1 1 calc R . . C119 C 0.9345(10) 0.6324(7) 0.6891(7) 0.120(5) Uiso 1 1 d DU . . H119 H 0.9253 0.6411 0.6578 0.145 Uiso 1 1 calc R . . C120 C 0.9901(17) 0.5853(9) 0.6946(12) 0.155(9) Uiso 1 1 d DU . . H12A H 0.9537 0.5587 0.6794 0.232 Uiso 1 1 calc R . . H12B H 1.0067 0.5773 0.7253 0.232 Uiso 1 1 calc R . . H12C H 1.0455 0.5896 0.6825 0.232 Uiso 1 1 calc R . . C121 C 0.9812(16) 0.6734(8) 0.7125(7) 0.151(5) Uiso 1 1 d DU . . O121 O 1.004(2) 0.6747(10) 0.7513(7) 0.201(9) Uiso 1 1 d DU . . O122 O 0.9776(18) 0.7116(7) 0.6861(8) 0.172(6) Uiso 1 1 d DU . . C122 C 1.059(3) 0.7445(13) 0.6968(15) 0.200(10) Uiso 1 1 d DU . . H12D H 1.0482 0.7742 0.6795 0.301 Uiso 1 1 calc R . . H12E H 1.1128 0.7277 0.6905 0.301 Uiso 1 1 calc R . . H12F H 1.0686 0.7530 0.7275 0.301 Uiso 1 1 calc R . . C123 C 0.8550(11) 0.3651(6) 0.4604(5) 0.041(4) Uiso 1 1 d . . . H12G H 0.8862 0.3379 0.4486 0.049 Uiso 1 1 calc R . . H12H H 0.7949 0.3695 0.4416 0.049 Uiso 1 1 calc R . . C124 C 0.9122(9) 0.4126(7) 0.4590(4) 0.042(3) Uiso 1 1 d . . . H12I H 0.9652 0.4121 0.4830 0.051 Uiso 1 1 calc R . . H12J H 0.9354 0.4137 0.4316 0.051 Uiso 1 1 calc R . . C125 C 0.8571(11) 0.4570(6) 0.4627(6) 0.041(4) Uiso 1 1 d . . . H12K H 0.7977 0.4536 0.4430 0.049 Uiso 1 1 calc R . . H12L H 0.8886 0.4855 0.4529 0.049 Uiso 1 1 calc R . . C126 C 0.7661(6) 0.2957(3) 0.5085(4) 0.034(3) Uiso 1 1 d G . . C127 C 0.6924(7) 0.2945(3) 0.4745(3) 0.047(4) Uiso 1 1 d G . . H127 H 0.6819 0.3210 0.4547 0.057 Uiso 1 1 calc R . . C128 C 0.6341(6) 0.2547(4) 0.4693(3) 0.046(4) Uiso 1 1 d G . . H128 H 0.5838 0.2539 0.4460 0.056 Uiso 1 1 calc R . . C129 C 0.6495(7) 0.2160(3) 0.4981(4) 0.052(4) Uiso 1 1 d G . . H129 H 0.6097 0.1888 0.4946 0.062 Uiso 1 1 calc R . . C130 C 0.7232(8) 0.2172(4) 0.5321(3) 0.053(4) Uiso 1 1 d G . . H130 H 0.7337 0.1908 0.5519 0.064 Uiso 1 1 calc R . . C131 C 0.7815(6) 0.2570(4) 0.5373(3) 0.045(4) Uiso 1 1 d G . . H131 H 0.8318 0.2578 0.5606 0.054 Uiso 1 1 calc R . . C132 C 0.9514(6) 0.3329(4) 0.5415(4) 0.041(4) Uiso 1 1 d G . . C133 C 0.9980(8) 0.2974(4) 0.5229(3) 0.057(5) Uiso 1 1 d G . . H133 H 0.9698 0.2820 0.4969 0.069 Uiso 1 1 calc R . . C134 C 1.0858(8) 0.2844(4) 0.5424(4) 0.069(5) Uiso 1 1 d G . . H134 H 1.1176 0.2601 0.5297 0.083 Uiso 1 1 calc R . . C135 C 1.1269(7) 0.3069(5) 0.5805(4) 0.071(5) Uiso 1 1 d G . . H135 H 1.1869 0.2980 0.5938 0.086 Uiso 1 1 calc R . . C136 C 1.0803(9) 0.3425(5) 0.5990(4) 0.089(7) Uiso 1 1 d G . . H136 H 1.1085 0.3579 0.6250 0.107 Uiso 1 1 calc R . . C137 C 0.9926(8) 0.3555(4) 0.5796(4) 0.071(5) Uiso 1 1 d G . . H137 H 0.9607 0.3798 0.5922 0.086 Uiso 1 1 calc R . . C138 C 0.7604(6) 0.5213(3) 0.5077(4) 0.039(4) Uiso 1 1 d G . . C139 C 0.6854(7) 0.5197(3) 0.4744(3) 0.038(4) Uiso 1 1 d G . . H139 H 0.6768 0.4926 0.4553 0.045 Uiso 1 1 calc R . . C140 C 0.6229(6) 0.5576(4) 0.4690(3) 0.055(5) Uiso 1 1 d G . . H140 H 0.5716 0.5566 0.4463 0.066 Uiso 1 1 calc R . . C141 C 0.6354(7) 0.5972(4) 0.4970(4) 0.057(5) Uiso 1 1 d G . . H141 H 0.5927 0.6231 0.4933 0.069 Uiso 1 1 calc R . . C142 C 0.7105(8) 0.5988(4) 0.5303(4) 0.055(5) Uiso 1 1 d G . . H142 H 0.7190 0.6258 0.5494 0.066 Uiso 1 1 calc R . . C143 C 0.7730(7) 0.5608(4) 0.5357(3) 0.047(4) Uiso 1 1 d G . . H143 H 0.8243 0.5619 0.5584 0.056 Uiso 1 1 calc R . . C144 C 0.9416(7) 0.4939(5) 0.5446(4) 0.042(4) Uiso 1 1 d G . . C145 C 0.9764(8) 0.4783(4) 0.5862(4) 0.059(4) Uiso 1 1 d G . . H145 H 0.9444 0.4548 0.5997 0.071 Uiso 1 1 calc R . . C146 C 1.0583(9) 0.4970(5) 0.6082(4) 0.078(6) Uiso 1 1 d G . . H146 H 1.0821 0.4863 0.6367 0.094 Uiso 1 1 calc R . . C147 C 1.1052(8) 0.5315(6) 0.5885(5) 0.087(7) Uiso 1 1 d G . . H147 H 1.1611 0.5443 0.6035 0.105 Uiso 1 1 calc R . . C148 C 1.0703(10) 0.5471(5) 0.5469(5) 0.100(8) Uiso 1 1 d G . . H148 H 1.1024 0.5707 0.5334 0.120 Uiso 1 1 calc R . . C149 C 0.9885(10) 0.5284(5) 0.5249(4) 0.097(8) Uiso 1 1 d G . . H149 H 0.9647 0.5391 0.4964 0.116 Uiso 1 1 calc R . . Pt2 Pt 0.52817(3) 0.68714(2) 0.75963(2) 0.02967(14) Uani 1 1 d . . . P201 P 0.4768(3) 0.73826(15) 0.80603(15) 0.0349(9) Uani 1 1 d . . . P202 P 0.4788(3) 0.73732(16) 0.70321(16) 0.0400(10) Uani 1 1 d . . . N201 N 0.5813(7) 0.6375(4) 0.8110(3) 0.023(2) Uiso 1 1 d . . . C202 C 0.6671(10) 0.6443(5) 0.8305(5) 0.034(3) Uiso 1 1 d . . . H202 H 0.7019 0.6699 0.8214 0.040 Uiso 1 1 calc R . . C203 C 0.7054(8) 0.6143(6) 0.8638(4) 0.038(3) Uiso 1 1 d D . . C204 C 0.6544(9) 0.5757(5) 0.8748(4) 0.027(3) Uiso 1 1 d . . . C205 C 0.5678(10) 0.5695(5) 0.8559(5) 0.034(3) Uiso 1 1 d . . . H205 H 0.5313 0.5449 0.8653 0.041 Uiso 1 1 calc R . . C206 C 0.5321(10) 0.6010(5) 0.8212(5) 0.031(3) Uiso 1 1 d . . . H206 H 0.4725 0.5957 0.8053 0.037 Uiso 1 1 calc R . . C207 C 0.6969(9) 0.5385(5) 0.9087(5) 0.033(3) Uiso 1 1 d . . . C208 C 0.7772(11) 0.5174(6) 0.9037(5) 0.042(4) Uiso 1 1 d . . . H208 H 0.8078 0.5279 0.8814 0.050 Uiso 1 1 calc R . . C209 C 0.8150(11) 0.4782(6) 0.9334(5) 0.040(4) Uiso 1 1 d . . . H209 H 0.8729 0.4647 0.9321 0.048 Uiso 1 1 calc R . . N210 N 0.7686(8) 0.4623(5) 0.9614(4) 0.034(3) Uiso 1 1 d . . . C211 C 0.6902(10) 0.4821(5) 0.9658(5) 0.035(3) Uiso 1 1 d . . . H211 H 0.6599 0.4700 0.9876 0.042 Uiso 1 1 calc R . . C212 C 0.6509(7) 0.5199(5) 0.9399(5) 0.034(3) Uiso 1 1 d D . . C213 C 0.7990(9) 0.6253(9) 0.8874(4) 0.080(4) Uiso 1 1 d DU . . O213 O 0.8156(9) 0.6350(6) 0.9252(4) 0.078(4) Uiso 1 1 d DU . . N213 N 0.8638(9) 0.6296(8) 0.8646(5) 0.105(4) Uiso 1 1 d DU . . H213 H 0.8559 0.6216 0.8372 0.126 Uiso 1 1 calc R . . C214 C 0.9517(10) 0.6490(7) 0.8886(6) 0.124(5) Uiso 1 1 d DU . . H214 H 0.9377 0.6795 0.9035 0.148 Uiso 1 1 calc R . . C215 C 1.0129(16) 0.6635(12) 0.8565(8) 0.146(9) Uiso 1 1 d DU . . H21A H 0.9807 0.6868 0.8356 0.219 Uiso 1 1 calc R . . H21B H 1.0282 0.6344 0.8413 0.219 Uiso 1 1 calc R . . H21C H 1.0689 0.6784 0.8722 0.219 Uiso 1 1 calc R . . C216 C 0.9972(16) 0.6158(7) 0.9219(6) 0.123(5) Uiso 1 1 d DU . . O216 O 0.9776(14) 0.5735(6) 0.9257(6) 0.121(6) Uiso 1 1 d DU . . O217 O 1.0500(13) 0.6409(6) 0.9534(6) 0.126(5) Uiso 1 1 d DU . . C217 C 1.095(2) 0.6098(10) 0.9902(7) 0.123(8) Uiso 1 1 d DU . . H21D H 1.1609 0.6142 0.9946 0.185 Uiso 1 1 calc R . . H21E H 1.0799 0.5755 0.9838 0.185 Uiso 1 1 calc R . . H21F H 1.0729 0.6193 1.0165 0.185 Uiso 1 1 calc R . . C218 C 0.5632(7) 0.5406(4) 0.9484(5) 0.038(3) Uiso 1 1 d DU . . O218 O 0.5575(7) 0.5828(3) 0.9584(4) 0.054(3) Uiso 1 1 d DU . . N218 N 0.4960(6) 0.5102(4) 0.9462(4) 0.046(3) Uiso 1 1 d DU . . H218 H 0.5048 0.4792 0.9411 0.056 Uiso 1 1 calc R . . C219 C 0.4051(7) 0.5269(4) 0.9520(4) 0.058(3) Uiso 1 1 d DU . . H219 H 0.4110 0.5416 0.9814 0.069 Uiso 1 1 calc R . . C220 C 0.3409(11) 0.4828(6) 0.9495(8) 0.089(6) Uiso 1 1 d DU . . H22A H 0.3668 0.4587 0.9713 0.134 Uiso 1 1 calc R . . H22B H 0.3336 0.4681 0.9208 0.134 Uiso 1 1 calc R . . H22C H 0.2815 0.4934 0.9550 0.134 Uiso 1 1 calc R . . C221 C 0.3658(9) 0.5634(5) 0.9201(4) 0.055(3) Uiso 1 1 d DU . . O221 O 0.3748(8) 0.5649(4) 0.8830(3) 0.055(3) Uiso 1 1 d DU . . O222 O 0.3032(8) 0.5886(4) 0.9362(3) 0.064(3) Uiso 1 1 d DU . . C222 C 0.2546(13) 0.6253(6) 0.9051(6) 0.073(5) Uiso 1 1 d DU . . H22D H 0.2083 0.6419 0.9181 0.109 Uiso 1 1 calc R . . H22E H 0.2253 0.6088 0.8786 0.109 Uiso 1 1 calc R . . H22F H 0.2983 0.6492 0.8982 0.109 Uiso 1 1 calc R . . C223 C 0.4887(11) 0.8027(6) 0.7947(5) 0.042(4) Uiso 1 1 d . . . H22G H 0.4654 0.8219 0.8169 0.051 Uiso 1 1 calc R . . H22H H 0.5541 0.8103 0.7972 0.051 Uiso 1 1 calc R . . C224 C 0.4396(12) 0.8184(7) 0.7510(6) 0.050(4) Uiso 1 1 d . . . H22I H 0.4346 0.8543 0.7505 0.059 Uiso 1 1 calc R . . H22J H 0.3772 0.8049 0.7461 0.059 Uiso 1 1 calc R . . C225 C 0.4875(13) 0.8017(7) 0.7137(6) 0.055(5) Uiso 1 1 d . . . H22K H 0.5526 0.8108 0.7208 0.066 Uiso 1 1 calc R . . H22L H 0.4603 0.8194 0.6871 0.066 Uiso 1 1 calc R . . C226 C 0.5385(7) 0.7299(4) 0.8591(3) 0.035(3) Uiso 1 1 d G . . C227 C 0.5065(6) 0.7005(4) 0.8889(3) 0.054(4) Uiso 1 1 d G . . H227 H 0.4478 0.6862 0.8818 0.065 Uiso 1 1 calc R . . C228 C 0.5603(9) 0.6920(5) 0.9291(3) 0.067(5) Uiso 1 1 d G . . H228 H 0.5385 0.6718 0.9494 0.081 Uiso 1 1 calc R . . C229 C 0.6462(8) 0.7129(5) 0.9394(3) 0.081(6) Uiso 1 1 d G . . H229 H 0.6830 0.7071 0.9668 0.097 Uiso 1 1 calc R . . C230 C 0.6782(7) 0.7424(5) 0.9096(4) 0.092(7) Uiso 1 1 d G . . H230 H 0.7369 0.7567 0.9167 0.110 Uiso 1 1 calc R . . C231 C 0.6244(8) 0.7509(5) 0.8695(4) 0.073(5) Uiso 1 1 d G . . H231 H 0.6462 0.7710 0.8491 0.088 Uiso 1 1 calc R . . C232 C 0.3570(5) 0.7287(4) 0.8072(4) 0.034(3) Uiso 1 1 d G . . C233 C 0.3192(6) 0.6828(3) 0.7983(4) 0.056(4) Uiso 1 1 d G . . H233 H 0.3560 0.6566 0.7917 0.067 Uiso 1 1 calc R . . C234 C 0.2276(7) 0.6751(3) 0.7989(4) 0.049(4) Uiso 1 1 d G . . H234 H 0.2017 0.6437 0.7928 0.059 Uiso 1 1 calc R . . C235 C 0.1738(5) 0.7134(4) 0.8085(4) 0.058(4) Uiso 1 1 d G . . H235 H 0.1112 0.7082 0.8089 0.069 Uiso 1 1 calc R . . C236 C 0.2116(7) 0.7593(4) 0.8174(4) 0.066(5) Uiso 1 1 d G . . H236 H 0.1749 0.7854 0.8240 0.080 Uiso 1 1 calc R . . C237 C 0.3032(7) 0.7669(3) 0.8168(4) 0.054(4) Uiso 1 1 d G . . H237 H 0.3291 0.7983 0.8229 0.065 Uiso 1 1 calc R . . C238 C 0.5467(6) 0.7291(4) 0.6617(3) 0.035(3) Uiso 1 1 d G . . C239 C 0.5167(5) 0.6988(4) 0.6266(3) 0.035(3) Uiso 1 1 d G . . H239 H 0.4604 0.6821 0.6245 0.042 Uiso 1 1 calc R . . C240 C 0.5689(7) 0.6930(4) 0.5948(3) 0.045(4) Uiso 1 1 d G . . H240 H 0.5484 0.6723 0.5709 0.054 Uiso 1 1 calc R . . C241 C 0.6513(7) 0.7174(4) 0.5980(3) 0.049(4) Uiso 1 1 d G . . H241 H 0.6870 0.7135 0.5763 0.059 Uiso 1 1 calc R . . C242 C 0.6813(6) 0.7477(4) 0.6330(4) 0.066(5) Uiso 1 1 d G . . H242 H 0.7375 0.7645 0.6352 0.079 Uiso 1 1 calc R . . C243 C 0.6290(7) 0.7536(4) 0.6649(3) 0.047(4) Uiso 1 1 d G . . H243 H 0.6495 0.7743 0.6888 0.056 Uiso 1 1 calc R . . C244 C 0.3643(7) 0.7264(5) 0.6797(4) 0.051(4) Uiso 1 1 d G . . C245 C 0.3172(9) 0.6881(5) 0.6944(4) 0.070(5) Uiso 1 1 d G . . H245 H 0.3476 0.6667 0.7159 0.084 Uiso 1 1 calc R . . C246 C 0.2255(9) 0.6813(5) 0.6774(5) 0.079(6) Uiso 1 1 d G . . H246 H 0.1933 0.6551 0.6874 0.094 Uiso 1 1 calc R . . C247 C 0.1810(7) 0.7126(6) 0.6459(6) 0.097(8) Uiso 1 1 d G . . H247 H 0.1183 0.7079 0.6343 0.117 Uiso 1 1 calc R . . C248 C 0.2281(9) 0.7508(6) 0.6313(5) 0.096(8) Uiso 1 1 d G . . H248 H 0.1977 0.7723 0.6097 0.116 Uiso 1 1 calc R . . C249 C 0.3198(9) 0.7577(4) 0.6482(4) 0.053(4) Uiso 1 1 d G . . H249 H 0.3521 0.7838 0.6382 0.063 Uiso 1 1 calc R . . Pt3 Pt 0.82647(3) 0.40695(4) 1.003490(13) 0.03558(12) Uani 1 1 d . . . P301 P 0.8985(3) 0.4595(2) 1.05187(14) 0.0516(12) Uani 1 1 d . . . P302 P 0.8803(3) 0.3398(2) 1.04401(15) 0.0515(12) Uani 1 1 d . . . N301 N 0.7588(8) 0.3582(4) 0.9569(4) 0.030(3) Uiso 1 1 d . . . C302 C 0.6745(9) 0.3415(5) 0.9597(5) 0.032(3) Uiso 1 1 d . . . H302 H 0.6433 0.3549 0.9806 0.038 Uiso 1 1 calc R . . C303 C 0.6330(7) 0.3047(5) 0.9318(5) 0.038(3) Uiso 1 1 d D . . C304 C 0.6784(9) 0.2855(5) 0.9009(5) 0.033(3) Uiso 1 1 d . . . C305 C 0.7595(11) 0.3078(6) 0.8970(5) 0.045(4) Uiso 1 1 d . . . H305 H 0.7882 0.2983 0.8737 0.054 Uiso 1 1 calc R . . C306 C 0.7986(10) 0.3409(6) 0.9235(5) 0.039(3) Uiso 1 1 d . . . H306 H 0.8558 0.3536 0.9199 0.047 Uiso 1 1 calc R . . C307 C 0.6374(12) 0.2477(6) 0.8697(6) 0.047(4) Uiso 1 1 d . . . C308 C 0.5510(10) 0.2533(5) 0.8449(5) 0.035(3) Uiso 1 1 d . . . H308 H 0.5165 0.2813 0.8492 0.042 Uiso 1 1 calc R . . C309 C 0.5138(11) 0.2199(6) 0.8146(5) 0.038(3) Uiso 1 1 d . . . H309 H 0.4527 0.2241 0.8001 0.046 Uiso 1 1 calc R . . N310 N 0.5620(8) 0.1809(5) 0.8048(4) 0.036(3) Uiso 1 1 d . . . C311 C 0.6477(12) 0.1760(7) 0.8297(6) 0.050(4) Uiso 1 1 d . . . H311 H 0.6804 0.1476 0.8247 0.060 Uiso 1 1 calc R . . C312 C 0.6913(9) 0.2070(6) 0.8604(5) 0.041(4) Uiso 1 1 d D . . C313 C 0.5434(8) 0.2854(4) 0.9385(6) 0.060(4) Uiso 1 1 d DU . . O313 O 0.5278(9) 0.2425(4) 0.9407(4) 0.069(3) Uiso 1 1 d DU . . N313 N 0.4827(8) 0.3184(5) 0.9429(6) 0.075(3) Uiso 1 1 d DU . . H313 H 0.4899 0.3492 0.9368 0.090 Uiso 1 1 calc R . . C314 C 0.4011(10) 0.3011(6) 0.9588(6) 0.097(4) Uiso 1 1 d DU . . H314 H 0.4225 0.2740 0.9793 0.117 Uiso 1 1 calc R . . C315 C 0.3357(14) 0.2778(9) 0.9211(7) 0.102(7) Uiso 1 1 d DU . . H31A H 0.3677 0.2524 0.9080 0.154 Uiso 1 1 calc R . . H31B H 0.3135 0.3028 0.8995 0.154 Uiso 1 1 calc R . . H31C H 0.2841 0.2634 0.9318 0.154 Uiso 1 1 calc R . . C316 C 0.3636(15) 0.3372(7) 0.9838(8) 0.115(4) Uiso 1 1 d DU . . O316 O 0.3869(16) 0.3794(6) 0.9885(8) 0.158(7) Uiso 1 1 d DU . . O317 O 0.3011(13) 0.3186(6) 1.0045(6) 0.125(5) Uiso 1 1 d DU . . C317 C 0.260(2) 0.3563(9) 1.0295(9) 0.126(8) Uiso 1 1 d DU . . H31D H 0.2075 0.3423 1.0398 0.189 Uiso 1 1 calc R . . H31E H 0.2400 0.3842 1.0108 0.189 Uiso 1 1 calc R . . H31F H 0.3053 0.3670 1.0542 0.189 Uiso 1 1 calc R . . C318 C 0.7865(11) 0.1949(13) 0.8828(6) 0.135(7) Uiso 1 1 d DU . . O318 O 0.8079(12) 0.1994(8) 0.9214(5) 0.125(6) Uiso 1 1 d DU . . N318 N 0.8489(12) 0.1943(11) 0.8589(6) 0.158(6) Uiso 1 1 d DU . . H318 H 0.8331 0.1992 0.8309 0.189 Uiso 1 1 calc R . . C319 C 0.9458(12) 0.1857(9) 0.8777(8) 0.182(7) Uiso 1 1 d DU . . H319 H 0.9817 0.1976 0.8559 0.218 Uiso 1 1 calc R . . C320 C 0.966(2) 0.1311(9) 0.8836(12) 0.174(10) Uiso 1 1 d DU . . H32A H 0.9458 0.1141 0.8562 0.262 Uiso 1 1 calc R . . H32B H 0.9346 0.1180 0.9056 0.262 Uiso 1 1 calc R . . H32C H 1.0321 0.1264 0.8928 0.262 Uiso 1 1 calc R . . C321 C 0.9786(19) 0.2129(10) 0.9175(9) 0.208(7) Uiso 1 1 d DU . . O321 O 1.035(2) 0.1968(12) 0.9470(9) 0.240(10) Uiso 1 1 d DU . . O322 O 0.982(2) 0.2603(9) 0.9066(11) 0.223(8) Uiso 1 1 d DU . . C322 C 0.978(4) 0.2645(16) 0.8587(12) 0.245(12) Uiso 1 1 d DU . . H32D H 0.9162 0.2722 0.8444 0.367 Uiso 1 1 calc R . . H32E H 0.9973 0.2336 0.8476 0.367 Uiso 1 1 calc R . . H32F H 1.0195 0.2905 0.8530 0.367 Uiso 1 1 calc R . . C323 C 0.9174(12) 0.4396(6) 1.1077(6) 0.053(4) Uiso 1 1 d . . . H32G H 0.9521 0.4652 1.1257 0.064 Uiso 1 1 calc R . . H32H H 0.8576 0.4366 1.1167 0.064 Uiso 1 1 calc R . . C324 C 0.9672(13) 0.3923(6) 1.1168(6) 0.058(4) Uiso 1 1 d . . . H32I H 1.0207 0.3924 1.1024 0.070 Uiso 1 1 calc R . . H32J H 0.9898 0.3896 1.1483 0.070 Uiso 1 1 calc R . . C325 C 0.9108(12) 0.3489(7) 1.1022(6) 0.056(4) Uiso 1 1 d . . . H32K H 0.8539 0.3512 1.1139 0.067 Uiso 1 1 calc R . . H32L H 0.9438 0.3197 1.1150 0.067 Uiso 1 1 calc R . . C326 C 0.8344(7) 0.5151(3) 1.0489(4) 0.040(3) Uiso 1 1 d G . . C327 C 0.7597(8) 0.5182(4) 1.0693(4) 0.067(5) Uiso 1 1 d G . . H327 H 0.7452 0.4918 1.0863 0.080 Uiso 1 1 calc R . . C328 C 0.7063(8) 0.5600(5) 1.0648(5) 0.081(6) Uiso 1 1 d G . . H328 H 0.6553 0.5621 1.0788 0.097 Uiso 1 1 calc R . . C329 C 0.7276(9) 0.5986(4) 1.0399(5) 0.079(6) Uiso 1 1 d G . . H329 H 0.6910 0.6271 1.0369 0.095 Uiso 1 1 calc R . . C330 C 0.8022(9) 0.5954(4) 1.0195(4) 0.086(6) Uiso 1 1 d G . . H330 H 0.8168 0.6218 1.0025 0.103 Uiso 1 1 calc R . . C331 C 0.8557(7) 0.5537(4) 1.0240(4) 0.059(4) Uiso 1 1 d G . . H331 H 0.9067 0.5515 1.0101 0.070 Uiso 1 1 calc R . . C332 C 1.0123(6) 0.4725(4) 1.0435(3) 0.041(3) Uiso 1 1 d G . . C333 C 1.0420(8) 0.4575(4) 1.0063(3) 0.061(5) Uiso 1 1 d G . . H333 H 1.0017 0.4406 0.9844 0.073 Uiso 1 1 calc R . . C334 C 1.1306(8) 0.4672(5) 1.0012(4) 0.076(6) Uiso 1 1 d G . . H334 H 1.1509 0.4570 0.9758 0.092 Uiso 1 1 calc R . . C335 C 1.1895(6) 0.4919(6) 1.0333(5) 0.090(7) Uiso 1 1 d G . . H335 H 1.2501 0.4986 1.0298 0.108 Uiso 1 1 calc R . . C336 C 1.1599(7) 0.5069(5) 1.0704(4) 0.080(6) Uiso 1 1 d G . . H336 H 1.2001 0.5238 1.0923 0.096 Uiso 1 1 calc R . . C337 C 1.0713(8) 0.4972(4) 1.0756(3) 0.061(5) Uiso 1 1 d G . . H337 H 1.0510 0.5074 1.1010 0.074 Uiso 1 1 calc R . . C338 C 0.7972(7) 0.2911(4) 1.0388(4) 0.048(4) Uiso 1 1 d G . . C339 C 0.7269(8) 0.2967(4) 1.0618(4) 0.068(5) Uiso 1 1 d G . . H339 H 0.7271 0.3236 1.0808 0.082 Uiso 1 1 calc R . . C340 C 0.6563(8) 0.2631(5) 1.0569(4) 0.069(5) Uiso 1 1 d G . . H340 H 0.6082 0.2670 1.0726 0.083 Uiso 1 1 calc R . . C341 C 0.6560(8) 0.2239(4) 1.0291(4) 0.074(5) Uiso 1 1 d G . . H341 H 0.6077 0.2009 1.0257 0.088 Uiso 1 1 calc R . . C342 C 0.7263(9) 0.2182(4) 1.0061(4) 0.068(5) Uiso 1 1 d G . . H342 H 0.7261 0.1914 0.9871 0.082 Uiso 1 1 calc R . . C343 C 0.7969(7) 0.2518(4) 1.0110(4) 0.067(5) Uiso 1 1 d G . . H343 H 0.8450 0.2479 0.9954 0.080 Uiso 1 1 calc R . . C344 C 0.9782(8) 0.3094(5) 1.0268(4) 0.057(4) Uiso 1 1 d G . . C345 C 1.0103(10) 0.3269(4) 0.9910(4) 0.064(5) Uiso 1 1 d G . . H345 H 0.9864 0.3562 0.9775 0.077 Uiso 1 1 calc R . . C346 C 1.0773(11) 0.3015(6) 0.9750(5) 0.101(8) Uiso 1 1 d G . . H346 H 1.0992 0.3134 0.9506 0.121 Uiso 1 1 calc R . . C347 C 1.1123(11) 0.2586(6) 0.9948(6) 0.129(11) Uiso 1 1 d G . . H347 H 1.1581 0.2412 0.9839 0.154 Uiso 1 1 calc R . . C348 C 1.0802(12) 0.2411(5) 1.0306(6) 0.121(10) Uiso 1 1 d G . . H348 H 1.1041 0.2118 1.0442 0.145 Uiso 1 1 calc R . . C349 C 1.0132(11) 0.2665(5) 1.0466(4) 0.084(6) Uiso 1 1 d G . . H349 H 0.9913 0.2546 1.0711 0.100 Uiso 1 1 calc R . . Pt4 Pt 0.51323(4) 0.13179(2) 0.75870(2) 0.03407(15) Uani 1 1 d . . . P401 P 0.4701(3) 0.07926(16) 0.70425(16) 0.0401(10) Uani 1 1 d . . . P402 P 0.4564(3) 0.08480(17) 0.80608(16) 0.0439(10) Uani 1 1 d . . . N401 N 0.5612(7) 0.1798(4) 0.7168(4) 0.026(2) Uiso 1 1 d . . . C402 C 0.6449(11) 0.1747(6) 0.7075(6) 0.041(4) Uiso 1 1 d . . . H402 H 0.6818 0.1492 0.7214 0.049 Uiso 1 1 calc R . . C403 C 0.6812(8) 0.2038(6) 0.6792(5) 0.038(4) Uiso 1 1 d D . . C404 C 0.6208(11) 0.2442(6) 0.6584(5) 0.038(4) Uiso 1 1 d . . . C405 C 0.5389(9) 0.2468(5) 0.6678(5) 0.029(3) Uiso 1 1 d . . . H405 H 0.5000 0.2724 0.6553 0.035 Uiso 1 1 calc R . . C406 C 0.5045(11) 0.2129(6) 0.6961(5) 0.036(4) Uiso 1 1 d . . . H406 H 0.4429 0.2143 0.6998 0.044 Uiso 1 1 calc R . . C407 C 0.6586(10) 0.2825(6) 0.6312(5) 0.035(3) Uiso 1 1 d . . . C408 C 0.7404(11) 0.3052(6) 0.6481(6) 0.040(4) Uiso 1 1 d . . . H408 H 0.7750 0.2955 0.6751 0.048 Uiso 1 1 calc R . . C409 C 0.7691(10) 0.3414(6) 0.6250(5) 0.033(3) Uiso 1 1 d . . . H409 H 0.8236 0.3581 0.6369 0.040 Uiso 1 1 calc R . . N410 N 0.7245(8) 0.3549(4) 0.5863(4) 0.028(3) Uiso 1 1 d . . . C411 C 0.6432(9) 0.3333(5) 0.5712(5) 0.028(3) Uiso 1 1 d . . . H411 H 0.6087 0.3441 0.5446 0.034 Uiso 1 1 calc R . . C412 C 0.6086(7) 0.2962(5) 0.5931(5) 0.032(3) Uiso 1 1 d D . . C413 C 0.7730(9) 0.1944(8) 0.6686(5) 0.073(4) Uiso 1 1 d DU . . O413 O 0.7866(9) 0.1960(6) 0.6320(4) 0.071(4) Uiso 1 1 d DU . . N413 N 0.8336(9) 0.1720(7) 0.6972(5) 0.095(4) Uiso 1 1 d DU . . H413 H 0.8252 0.1680 0.7239 0.114 Uiso 1 1 calc R . . C414 C 0.9167(11) 0.1535(6) 0.6832(7) 0.123(5) Uiso 1 1 d DU . . H414 H 0.8962 0.1293 0.6597 0.147 Uiso 1 1 calc R . . C415 C 0.9769(17) 0.1258(11) 0.7199(9) 0.148(9) Uiso 1 1 d DU . . H41A H 0.9397 0.1024 0.7325 0.222 Uiso 1 1 calc R . . H41B H 1.0049 0.1488 0.7421 0.222 Uiso 1 1 calc R . . H41C H 1.0246 0.1083 0.7086 0.222 Uiso 1 1 calc R . . C416 C 0.9670(17) 0.1912(7) 0.6648(9) 0.143(5) Uiso 1 1 d DU . . O416 O 1.0125(16) 0.1837(8) 0.6376(7) 0.157(7) Uiso 1 1 d DU . . O417 O 0.9491(17) 0.2351(7) 0.6792(8) 0.155(6) Uiso 1 1 d DU . . C417 C 0.987(3) 0.2768(8) 0.6574(13) 0.173(10) Uiso 1 1 d DU . . H41D H 0.9535 0.3066 0.6614 0.260 Uiso 1 1 calc R . . H41E H 0.9811 0.2699 0.6265 0.260 Uiso 1 1 calc R . . H41F H 1.0515 0.2812 0.6701 0.260 Uiso 1 1 calc R . . C418 C 0.5223(6) 0.2728(3) 0.5703(4) 0.031(3) Uiso 1 1 d DU . . O418 O 0.5168(7) 0.2293(3) 0.5665(3) 0.039(2) Uiso 1 1 d DU . . N418 N 0.4567(6) 0.3026(3) 0.5544(4) 0.035(2) Uiso 1 1 d DU . . H418 H 0.4640 0.3342 0.5575 0.043 Uiso 1 1 calc R . . C419 C 0.3696(7) 0.2824(4) 0.5312(4) 0.051(3) Uiso 1 1 d DU . . H419 H 0.3826 0.2642 0.5055 0.061 Uiso 1 1 calc R . . C420 C 0.3039(10) 0.3241(5) 0.5146(6) 0.067(5) Uiso 1 1 d DU . . H42A H 0.3324 0.3458 0.4963 0.101 Uiso 1 1 calc R . . H42B H 0.2899 0.3426 0.5392 0.101 Uiso 1 1 calc R . . H42C H 0.2477 0.3107 0.4979 0.101 Uiso 1 1 calc R . . C421 C 0.3304(11) 0.2478(5) 0.5580(4) 0.061(3) Uiso 1 1 d DU . . O421 O 0.3382(9) 0.2492(5) 0.5967(3) 0.060(3) Uiso 1 1 d DU . . O422 O 0.2849(9) 0.2127(4) 0.5337(4) 0.072(3) Uiso 1 1 d DU . . C422 C 0.2445(16) 0.1759(7) 0.5600(7) 0.084(6) Uiso 1 1 d DU . . H42D H 0.2076 0.1527 0.5408 0.126 Uiso 1 1 calc R . . H42E H 0.2061 0.1926 0.5776 0.126 Uiso 1 1 calc R . . H42F H 0.2935 0.1586 0.5790 0.126 Uiso 1 1 calc R . . C423 C 0.4774(12) 0.0158(7) 0.7199(6) 0.048(4) Uiso 1 1 d . . . H42G H 0.4556 -0.0041 0.6939 0.058 Uiso 1 1 calc R . . H42H H 0.5423 0.0077 0.7300 0.058 Uiso 1 1 calc R . . C424 C 0.4261(14) 0.0010(8) 0.7539(7) 0.058(5) Uiso 1 1 d . . . H42I H 0.4234 -0.0350 0.7549 0.070 Uiso 1 1 calc R . . H42J H 0.3629 0.0132 0.7461 0.070 Uiso 1 1 calc R . . C425 C 0.4694(12) 0.0206(6) 0.7997(6) 0.051(4) Uiso 1 1 d . . . H42K H 0.5351 0.0127 0.8054 0.062 Uiso 1 1 calc R . . H42L H 0.4413 0.0034 0.8215 0.062 Uiso 1 1 calc R . . C426 C 0.5367(8) 0.0838(5) 0.6624(3) 0.040(4) Uiso 1 1 d G . . C427 C 0.5113(6) 0.1146(4) 0.6273(4) 0.047(4) Uiso 1 1 d G . . H427 H 0.4543 0.1308 0.6233 0.057 Uiso 1 1 calc R . . C428 C 0.5693(8) 0.1216(4) 0.5981(3) 0.046(4) Uiso 1 1 d G . . H428 H 0.5520 0.1426 0.5741 0.055 Uiso 1 1 calc R . . C429 C 0.6528(8) 0.0978(5) 0.6040(4) 0.079(7) Uiso 1 1 d G . . H429 H 0.6924 0.1026 0.5841 0.095 Uiso 1 1 calc R . . C430 C 0.6781(7) 0.0670(6) 0.6391(5) 0.082(7) Uiso 1 1 d G . . H430 H 0.7351 0.0508 0.6432 0.098 Uiso 1 1 calc R . . C431 C 0.6201(9) 0.0600(5) 0.6683(4) 0.082(7) Uiso 1 1 d G . . H431 H 0.6374 0.0389 0.6923 0.098 Uiso 1 1 calc R . . C432 C 0.3546(6) 0.0894(5) 0.6766(4) 0.043(4) Uiso 1 1 d G . . C433 C 0.3130(9) 0.0575(4) 0.6448(5) 0.081(7) Uiso 1 1 d G . . H433 H 0.3459 0.0305 0.6367 0.097 Uiso 1 1 calc R . . C434 C 0.2232(9) 0.0650(5) 0.6249(4) 0.077(6) Uiso 1 1 d G . . H434 H 0.1948 0.0432 0.6031 0.092 Uiso 1 1 calc R . . C435 C 0.1750(7) 0.1045(5) 0.6367(4) 0.066(5) Uiso 1 1 d G . . H435 H 0.1136 0.1096 0.6231 0.080 Uiso 1 1 calc R . . C436 C 0.2166(8) 0.1364(4) 0.6685(4) 0.064(5) Uiso 1 1 d G . . H436 H 0.1836 0.1633 0.6766 0.077 Uiso 1 1 calc R . . C437 C 0.3064(8) 0.1288(4) 0.6885(4) 0.056(4) Uiso 1 1 d G . . H437 H 0.3348 0.1506 0.7102 0.067 Uiso 1 1 calc R . . C438 C 0.5109(7) 0.0952(4) 0.8622(3) 0.039(3) Uiso 1 1 d G . . C439 C 0.4703(6) 0.1260(4) 0.8880(3) 0.053(4) Uiso 1 1 d G . . H439 H 0.4127 0.1401 0.8770 0.063 Uiso 1 1 calc R . . C440 C 0.5140(7) 0.1363(4) 0.9298(3) 0.061(4) Uiso 1 1 d G . . H440 H 0.4863 0.1574 0.9475 0.073 Uiso 1 1 calc R . . C441 C 0.5983(7) 0.1157(5) 0.9459(3) 0.056(4) Uiso 1 1 d G . . H441 H 0.6282 0.1227 0.9745 0.067 Uiso 1 1 calc R . . C442 C 0.6389(6) 0.0848(5) 0.9201(4) 0.074(6) Uiso 1 1 d G . . H442 H 0.6965 0.0707 0.9310 0.089 Uiso 1 1 calc R . . C443 C 0.5952(7) 0.0745(4) 0.8782(3) 0.066(5) Uiso 1 1 d G . . H443 H 0.6229 0.0534 0.8606 0.080 Uiso 1 1 calc R . . C444 C 0.3378(7) 0.0976(4) 0.8057(4) 0.047(4) Uiso 1 1 d G . . C445 C 0.3031(9) 0.1434(4) 0.7933(5) 0.070(5) Uiso 1 1 d G . . H445 H 0.3411 0.1673 0.7841 0.084 Uiso 1 1 calc R . . C446 C 0.2127(9) 0.1542(4) 0.7944(5) 0.092(7) Uiso 1 1 d G . . H446 H 0.1890 0.1855 0.7859 0.111 Uiso 1 1 calc R . . C447 C 0.1571(7) 0.1191(6) 0.8080(5) 0.083(6) Uiso 1 1 d G . . H447 H 0.0953 0.1265 0.8087 0.099 Uiso 1 1 calc R . . C448 C 0.1918(8) 0.0733(5) 0.8204(5) 0.085(7) Uiso 1 1 d G . . H448 H 0.1537 0.0494 0.8296 0.102 Uiso 1 1 calc R . . C449 C 0.2821(9) 0.0625(4) 0.8193(5) 0.068(5) Uiso 1 1 d G . . H449 H 0.3058 0.0312 0.8277 0.082 Uiso 1 1 calc R . . S1 S 0.4793(3) 0.4064(2) 0.63491(11) 0.0571(9) Uani 1 1 d DU . . O11 O 0.4683(6) 0.4066(5) 0.5887(2) 0.059(2) Uiso 1 1 d DU . . O12 O 0.5226(8) 0.4489(4) 0.6550(4) 0.076(3) Uiso 1 1 d DU . . O13 O 0.5039(9) 0.3607(4) 0.6546(5) 0.091(4) Uiso 1 1 d DU . . C1 C 0.3632(6) 0.4147(4) 0.6425(3) 0.083(4) Uiso 1 1 d DU . . F11 F 0.3575(8) 0.4136(6) 0.6837(3) 0.116(4) Uiso 1 1 d DU . . F12 F 0.3323(9) 0.4571(4) 0.6267(5) 0.123(4) Uiso 1 1 d DU . . F13 F 0.3067(8) 0.3817(5) 0.6237(5) 0.126(4) Uiso 1 1 d DU . . S2 S 0.6344(3) 0.4073(2) 0.36525(11) 0.0588(9) Uani 1 1 d DU . . O21 O 0.5566(6) 0.4112(6) 0.3312(3) 0.081(3) Uiso 1 1 d DU . . O22 O 0.6542(9) 0.4491(4) 0.3921(4) 0.078(4) Uiso 1 1 d DU . . O23 O 0.6382(9) 0.3619(4) 0.3878(4) 0.072(3) Uiso 1 1 d DU . . C2 C 0.7278(6) 0.4045(4) 0.3370(3) 0.063(3) Uiso 1 1 d DU . . F21 F 0.7197(8) 0.3685(5) 0.3090(4) 0.087(3) Uiso 1 1 d DU . . F22 F 0.8068(6) 0.3981(5) 0.3627(3) 0.094(3) Uiso 1 1 d DU . . F23 F 0.7384(9) 0.4448(5) 0.3157(4) 0.102(4) Uiso 1 1 d DU . . S3 S 0.2883(3) 0.9096(2) 0.82830(12) 0.0639(10) Uani 1 1 d DU . . O31 O 0.2951(9) 0.9545(4) 0.8523(4) 0.085(4) Uiso 1 1 d DU . . O32 O 0.3621(6) 0.9016(6) 0.8063(4) 0.091(4) Uiso 1 1 d DU . . O33 O 0.2602(9) 0.8687(4) 0.8505(4) 0.080(4) Uiso 1 1 d DU . . C3 C 0.1935(6) 0.9202(4) 0.7857(3) 0.085(4) Uiso 1 1 d DU . . F31 F 0.2065(9) 0.9575(4) 0.7616(4) 0.105(4) Uiso 1 1 d DU . . F32 F 0.1773(10) 0.8822(4) 0.7602(4) 0.122(4) Uiso 1 1 d DU . . F33 F 0.1186(7) 0.9293(5) 0.8004(4) 0.114(4) Uiso 1 1 d DU . . S4 S 0.7733(3) 0.05579(17) 0.79389(14) 0.0566(10) Uani 1 1 d DU . . O41 O 0.7787(11) 0.1018(4) 0.7728(5) 0.104(4) Uiso 1 1 d DU . . O42 O 0.6990(7) 0.0260(5) 0.7741(5) 0.091(4) Uiso 1 1 d DU . . O43 O 0.7915(10) 0.0590(6) 0.8396(2) 0.104(4) Uiso 1 1 d DU . . C4 C 0.8713(6) 0.0249(4) 0.7814(4) 0.083(4) Uiso 1 1 d DU . . F41 F 0.8823(10) -0.0188(4) 0.7981(5) 0.121(4) Uiso 1 1 d DU . . F42 F 0.9477(7) 0.0485(5) 0.7945(5) 0.121(4) Uiso 1 1 d DU . . F43 F 0.8661(10) 0.0184(6) 0.7398(4) 0.128(4) Uiso 1 1 d DU . . S5 S 0.5330(3) 0.41434(19) 0.86538(14) 0.0720(13) Uani 1 1 d DU . . O51 O 0.5216(7) 0.4158(5) 0.9095(2) 0.065(3) Uiso 1 1 d DU . . O52 O 0.5849(9) 0.4536(5) 0.8523(5) 0.104(4) Uiso 1 1 d DU . . O53 O 0.5555(10) 0.3676(4) 0.8504(5) 0.095(4) Uiso 1 1 d DU . . C5 C 0.4200(6) 0.4257(4) 0.8365(3) 0.095(4) Uiso 1 1 d DU . . F51 F 0.4146(10) 0.4227(6) 0.7947(3) 0.138(5) Uiso 1 1 d DU . . F52 F 0.3600(8) 0.3950(5) 0.8462(5) 0.139(5) Uiso 1 1 d DU . . F53 F 0.3927(10) 0.4696(4) 0.8443(5) 0.136(5) Uiso 1 1 d DU . . S6 S 0.7843(4) 0.7654(3) 0.7696(2) 0.103(2) Uani 1 1 d DU . . O61 O 0.7094(8) 0.7932(6) 0.7778(6) 0.119(5) Uiso 1 1 d DU . . O62 O 0.7793(12) 0.7137(3) 0.7723(6) 0.119(5) Uiso 1 1 d DU . . O63 O 0.8218(11) 0.7817(6) 0.7324(4) 0.123(5) Uiso 1 1 d DU . . C6 C 0.8751(7) 0.7809(5) 0.8129(4) 0.115(5) Uiso 1 1 d DU . . F61 F 0.8499(11) 0.7680(6) 0.8488(4) 0.136(5) Uiso 1 1 d DU . . F62 F 0.8927(11) 0.8277(4) 0.8131(5) 0.136(5) Uiso 1 1 d DU . . F63 F 0.9515(8) 0.7588(6) 0.8096(5) 0.143(5) Uiso 1 1 d DU . . S7 S 0.9587(6) 0.3967(4) 0.7052(3) 0.171(4) Uiso 1 1 d D . . O71 O 0.9506(11) 0.4086(9) 0.6609(4) 0.136(4) Uiso 1 1 d DU . . O72 O 0.9084(12) 0.4270(7) 0.7298(6) 0.187(5) Uiso 1 1 d DU . . O73 O 0.9540(14) 0.3455(5) 0.7144(7) 0.184(5) Uiso 1 1 d DU . . C7 C 1.0750(8) 0.4105(6) 0.7267(5) 0.216(19) Uiso 1 1 d D . . F71 F 1.0968(12) 0.3967(8) 0.7671(5) 0.200(5) Uiso 1 1 d DU . . F72 F 1.1296(10) 0.3882(7) 0.7049(6) 0.189(5) Uiso 1 1 d DU . . F73 F 1.0893(12) 0.4573(6) 0.7241(7) 0.188(5) Uiso 1 1 d DU . . S8 S -0.0036(6) 0.3938(4) 0.8737(3) 0.159(4) Uiso 1 1 d D . . O81 O -0.0106(11) 0.4118(8) 0.9153(4) 0.130(4) Uiso 1 1 d DU . . O82 O -0.0388(13) 0.4249(7) 0.8381(6) 0.181(5) Uiso 1 1 d DU . . O83 O -0.0312(13) 0.3436(5) 0.8668(7) 0.183(5) Uiso 1 1 d DU . . C8 C 0.1155(7) 0.3897(5) 0.8730(5) 0.137(12) Uiso 1 1 d D . . F81 F 0.1326(13) 0.3500(6) 0.8524(7) 0.198(5) Uiso 1 1 d DU . . F82 F 0.1652(11) 0.3862(8) 0.9114(5) 0.186(5) Uiso 1 1 d DU . . F83 F 0.1464(12) 0.4256(6) 0.8523(7) 0.194(5) Uiso 1 1 d DU . . O11L O 0.5537(8) 0.4055(6) 0.4913(3) 0.077(3) Uiso 1 1 d DU . . C11L C 0.4972(7) 0.4030(6) 0.4581(4) 0.064(4) Uiso 1 1 d DU . . C12L C 0.4645(15) 0.3548(6) 0.4406(7) 0.082(6) Uiso 1 1 d DU . . H12M H 0.4862 0.3489 0.4135 0.123 Uiso 1 1 calc R . . H12N H 0.3979 0.3542 0.4351 0.123 Uiso 1 1 calc R . . H12O H 0.4879 0.3293 0.4614 0.123 Uiso 1 1 calc R . . C13L C 0.4588(16) 0.4469(7) 0.4341(7) 0.092(6) Uiso 1 1 d DU . . H13A H 0.4984 0.4569 0.4141 0.138 Uiso 1 1 calc R . . H13B H 0.4547 0.4734 0.4545 0.138 Uiso 1 1 calc R . . H13C H 0.3980 0.4395 0.4179 0.138 Uiso 1 1 calc R . . O21L O 0.6084(8) 0.4114(7) 1.0325(4) 0.080(3) Uiso 1 1 d DU . . C21L C 0.5541(8) 0.4174(5) 1.0566(4) 0.062(4) Uiso 1 1 d DU . . C22L C 0.5226(16) 0.3750(7) 1.0794(7) 0.094(6) Uiso 1 1 d DU . . H22M H 0.5455 0.3449 1.0687 0.141 Uiso 1 1 calc R . . H22N H 0.4560 0.3744 1.0741 0.141 Uiso 1 1 calc R . . H22O H 0.5457 0.3780 1.1104 0.141 Uiso 1 1 calc R . . C23L C 0.5172(18) 0.4662(7) 1.0644(8) 0.111(7) Uiso 1 1 d DU . . H23A H 0.5391 0.4757 1.0944 0.167 Uiso 1 1 calc R . . H23B H 0.4506 0.4649 1.0588 0.167 Uiso 1 1 calc R . . H23C H 0.5375 0.4900 1.0451 0.167 Uiso 1 1 calc R . . O31L O 0.3438(9) 0.5790(5) 0.7494(4) 0.064(3) Uiso 1 1 d DU . . C31L C 0.2852(10) 0.5478(5) 0.7449(5) 0.078(6) Uiso 1 1 d DU . . C32L C 0.254(2) 0.5244(10) 0.7023(7) 0.131(8) Uiso 1 1 d DU . . H32M H 0.2088 0.5453 0.6845 0.196 Uiso 1 1 calc R . . H32N H 0.2263 0.4928 0.7064 0.196 Uiso 1 1 calc R . . H32O H 0.3059 0.5196 0.6878 0.196 Uiso 1 1 calc R . . C33L C 0.2426(15) 0.5318(8) 0.7818(7) 0.090(6) Uiso 1 1 d DU . . H33A H 0.2797 0.5430 0.8090 0.135 Uiso 1 1 calc R . . H33B H 0.2388 0.4961 0.7821 0.135 Uiso 1 1 calc R . . H33C H 0.1813 0.5456 0.7787 0.135 Uiso 1 1 calc R . . O41L O 0.3332(11) 0.2383(6) 0.7412(5) 0.079(4) Uiso 1 1 d DU . . C41L C 0.2879(12) 0.2752(7) 0.7335(6) 0.109(8) Uiso 1 1 d DU . . C42L C 0.241(2) 0.2871(12) 0.6890(8) 0.144(9) Uiso 1 1 d DU . . H42M H 0.2672 0.2679 0.6682 0.216 Uiso 1 1 calc R . . H42N H 0.2480 0.3218 0.6834 0.216 Uiso 1 1 calc R . . H42O H 0.1759 0.2793 0.6860 0.216 Uiso 1 1 calc R . . C43L C 0.277(2) 0.3107(10) 0.7680(9) 0.146(9) Uiso 1 1 d DU . . H43A H 0.2136 0.3216 0.7638 0.219 Uiso 1 1 calc R . . H43B H 0.3168 0.3388 0.7666 0.219 Uiso 1 1 calc R . . H43C H 0.2935 0.2950 0.7963 0.219 Uiso 1 1 calc R . . O51L O 0.6232(14) 0.9142(12) 0.8085(6) 0.163(7) Uiso 1 1 d DU . . C51L C 0.6690(14) 0.9179(7) 0.8451(7) 0.125(8) Uiso 1 1 d DU . . C52L C 0.7642(15) 0.8996(14) 0.8551(9) 0.145(9) Uiso 1 1 d DU . . H52A H 0.7643 0.8641 0.8523 0.218 Uiso 1 1 calc R . . H52B H 0.7918 0.9088 0.8846 0.218 Uiso 1 1 calc R . . H52C H 0.7993 0.9140 0.8348 0.218 Uiso 1 1 calc R . . C53L C 0.633(2) 0.9402(11) 0.8807(8) 0.130(9) Uiso 1 1 d DU . . H53A H 0.5867 0.9644 0.8691 0.195 Uiso 1 1 calc R . . H53B H 0.6824 0.9561 0.9005 0.195 Uiso 1 1 calc R . . H53C H 0.6053 0.9150 0.8962 0.195 Uiso 1 1 calc R . . O61L O 0.7305(11) 0.2598(6) 0.7715(6) 0.103(5) Uiso 1 1 d DU . . C61L C 0.7149(12) 0.3034(6) 0.7717(4) 0.095(6) Uiso 1 1 d DU . . C62L C 0.6222(13) 0.3231(8) 0.7583(8) 0.091(6) Uiso 1 1 d DU . . H62A H 0.5821 0.2976 0.7437 0.136 Uiso 1 1 calc R . . H62B H 0.6238 0.3505 0.7385 0.136 Uiso 1 1 calc R . . H62C H 0.5990 0.3344 0.7837 0.136 Uiso 1 1 calc R . . C63L C 0.7898(16) 0.3391(8) 0.7859(10) 0.127(8) Uiso 1 1 d DU . . H63A H 0.7654 0.3678 0.7983 0.190 Uiso 1 1 calc R . . H63B H 0.8165 0.3489 0.7611 0.190 Uiso 1 1 calc R . . H63C H 0.8368 0.3239 0.8077 0.190 Uiso 1 1 calc R . . O71L O 0.6715(18) 0.5440(10) 0.7693(9) 0.167(9) Uiso 1 1 d DU . . C71L C 0.6528(19) 0.5009(11) 0.7644(7) 0.171(11) Uiso 1 1 d DU . . C72L C 0.557(2) 0.4837(14) 0.7559(15) 0.192(12) Uiso 1 1 d DU . . H72A H 0.5161 0.5115 0.7556 0.287 Uiso 1 1 calc R . . H72B H 0.5477 0.4608 0.7785 0.287 Uiso 1 1 calc R . . H72C H 0.5441 0.4673 0.7278 0.287 Uiso 1 1 calc R . . C73L C 0.726(3) 0.4638(12) 0.7667(17) 0.207(12) Uiso 1 1 d DU . . H73A H 0.7721 0.4754 0.7509 0.310 Uiso 1 1 calc R . . H73B H 0.6994 0.4333 0.7538 0.310 Uiso 1 1 calc R . . H73C H 0.7532 0.4581 0.7969 0.310 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 Pt1 0.0241(2) 0.0289(2) 0.0282(2) -0.0001(3) 0.01032(15) -0.0012(3) P101 0.0290(19) 0.043(2) 0.026(2) 0.0006(17) 0.0073(15) 0.0049(16) P102 0.0306(19) 0.038(2) 0.040(2) 0.0063(19) 0.0136(17) -0.0024(17) Pt2 0.0240(2) 0.0242(3) 0.0438(4) -0.0038(2) 0.0141(2) 0.0016(2) P201 0.0315(19) 0.0272(19) 0.049(2) -0.0085(17) 0.0145(17) 0.0068(15) P202 0.036(2) 0.033(2) 0.054(3) 0.007(2) 0.0167(19) 0.0069(17) Pt3 0.0226(2) 0.0579(3) 0.0270(2) 0.0064(4) 0.00629(16) 0.0011(3) P301 0.032(2) 0.092(4) 0.031(2) -0.005(2) 0.0068(17) -0.016(2) P302 0.035(2) 0.085(4) 0.036(2) 0.020(2) 0.0070(17) 0.010(2) Pt4 0.0392(3) 0.0278(3) 0.0373(3) 0.0077(3) 0.0125(2) 0.0021(2) P401 0.047(2) 0.031(2) 0.045(3) 0.0025(19) 0.0134(19) 0.0026(18) P402 0.049(2) 0.036(2) 0.050(3) 0.0115(19) 0.015(2) -0.0026(18) S1 0.087(3) 0.0355(17) 0.0542(18) 0.000(2) 0.0279(18) 0.003(3) S2 0.082(3) 0.0470(18) 0.0470(17) -0.002(3) 0.0101(17) -0.008(3) S3 0.094(3) 0.0462(18) 0.064(2) 0.001(3) 0.048(2) 0.008(3) S4 0.058(2) 0.063(2) 0.050(2) 0.0090(19) 0.0118(19) 0.012(2) S5 0.095(3) 0.039(2) 0.070(2) -0.001(2) -0.018(2) 0.005(2) S6 0.065(3) 0.088(4) 0.155(5) -0.006(4) 0.018(3) -0.023(3) _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 Pt1 N410 2.095(12) . ? Pt1 N101 2.099(13) . ? Pt1 P101 2.261(4) . ? Pt1 P102 2.262(4) . ? P101 C126 1.794(9) . ? P101 C132 1.809(10) . ? P101 C123 1.826(17) . ? P102 C125 1.788(17) . ? P102 C144 1.795(11) . ? P102 C138 1.822(9) . ? N101 C106 1.31(2) . ? N101 C102 1.328(19) . ? C102 C103 1.356(19) . ? C102 H102 0.9500 . ? C103 C104 1.458(18) . ? C103 C113 1.501(9) . ? C104 C107 1.40(2) . ? C104 C105 1.43(2) . ? C105 C106 1.44(2) . ? C105 H105 0.9500 . ? C106 H106 0.9500 . ? C107 C112 1.355(19) . ? C107 C108 1.44(2) . ? C108 C109 1.31(2) . ? C108 H108 0.9500 . ? C109 N110 1.400(19) . ? C109 H109 0.9500 . ? N110 C111 1.262(19) . ? N110 Pt2 2.103(12) . ? C111 C112 1.41(2) . ? C111 H111 0.9500 . ? C112 C118 1.493(9) . ? C113 O113 1.206(8) . ? C113 N113 1.312(9) . ? N113 C114 1.480(10) . ? N113 H113 0.8800 . ? C114 C116 1.459(12) . ? C114 C115 1.531(6) . ? C114 H114 1.0000 . ? C115 H11A 0.9800 . ? C115 H11B 0.9800 . ? C115 H11C 0.9800 . ? C116 O116 1.207(8) . ? C116 O117 1.342(11) . ? O117 C117 1.502(6) . ? C117 H11D 0.9800 . ? C117 H11E 0.9800 . ? C117 H11F 0.9800 . ? C118 O118 1.203(8) . ? C118 N118 1.310(9) . ? N118 C119 1.477(11) . ? N118 H118 0.8800 . ? C119 C121 1.452(13) . ? C119 C120 1.533(7) . ? C119 H119 1.0000 . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? C121 O121 1.207(9) . ? C121 O122 1.335(12) . ? O122 C122 1.503(7) . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 C124 1.57(2) . ? C123 H12G 0.9900 . ? C123 H12H 0.9900 . ? C124 C125 1.49(2) . ? C124 H12I 0.9900 . ? C124 H12J 0.9900 . ? C125 H12K 0.9900 . ? C125 H12L 0.9900 . ? C126 C127 1.3900 . ? C126 C131 1.3900 . ? C127 C128 1.3900 . ? C127 H127 0.9500 . ? C128 C129 1.3900 . ? C128 H128 0.9500 . ? C129 C130 1.3900 . ? C129 H129 0.9500 . ? C130 C131 1.3900 . ? C130 H130 0.9500 . ? C131 H131 0.9500 . ? C132 C133 1.3900 . ? C132 C137 1.3900 . ? C133 C134 1.3900 . ? C133 H133 0.9500 . ? C134 C135 1.3900 . ? C134 H134 0.9500 . ? C135 C136 1.3900 . ? C135 H135 0.9500 . ? C136 C137 1.3900 . ? C136 H136 0.9500 . ? C137 H137 0.9500 . ? C138 C139 1.3900 . ? C138 C143 1.3900 . ? C139 C140 1.3900 . ? C139 H139 0.9500 . ? C140 C141 1.3900 . ? C140 H140 0.9500 . ? C141 C142 1.3900 . ? C141 H141 0.9500 . ? C142 C143 1.3900 . ? C142 H142 0.9500 . ? C143 H143 0.9500 . ? C144 C145 1.3900 . ? C144 C149 1.3900 . ? C145 C146 1.3900 . ? C145 H145 0.9500 . ? C146 C147 1.3900 . ? C146 H146 0.9500 . ? C147 C148 1.3900 . ? C147 H147 0.9500 . ? C148 C149 1.3900 . ? C148 H148 0.9500 . ? C149 H149 0.9500 . ? Pt2 N201 2.153(10) . ? Pt2 P201 2.262(4) . ? Pt2 P202 2.265(5) . ? P201 C226 1.772(9) . ? P201 C232 1.818(8) . ? P201 C223 1.821(16) . ? P202 C244 1.762(11) . ? P202 C225 1.80(2) . ? P202 C238 1.813(9) . ? N201 C206 1.319(18) . ? N201 C202 1.331(18) . ? C202 C203 1.38(2) . ? C202 H202 0.9500 . ? C203 C204 1.386(19) . ? C203 C213 1.491(9) . ? C204 C205 1.333(19) . ? C204 C207 1.532(19) . ? C205 C206 1.42(2) . ? C205 H205 0.9500 . ? C206 H206 0.9500 . ? C207 C208 1.37(2) . ? C207 C212 1.396(19) . ? C208 C209 1.47(2) . ? C208 H208 0.9500 . ? C209 N210 1.30(2) . ? C209 H209 0.9500 . ? N210 C211 1.323(19) . ? N210 Pt3 2.099(13) . ? C211 C212 1.38(2) . ? C211 H211 0.9500 . ? C212 C218 1.499(9) . ? C213 O213 1.204(8) . ? C213 N213 1.313(10) . ? N213 C214 1.490(11) . ? N213 H213 0.8800 . ? C214 C216 1.462(12) . ? C214 C215 1.534(7) . ? C214 H214 1.0000 . ? C215 H21A 0.9800 . ? C215 H21B 0.9800 . ? C215 H21C 0.9800 . ? C216 O216 1.208(9) . ? C216 O217 1.341(11) . ? O217 C217 1.499(7) . ? C217 H21D 0.9800 . ? C217 H21E 0.9800 . ? C217 H21F 0.9800 . ? C218 O218 1.208(8) . ? C218 N218 1.298(9) . ? N218 C219 1.478(10) . ? N218 H218 0.8800 . ? C219 C221 1.466(12) . ? C219 C220 1.540(6) . ? C219 H219 1.0000 . ? C220 H22A 0.9800 . ? C220 H22B 0.9800 . ? C220 H22C 0.9800 . ? C221 O221 1.204(8) . ? C221 O222 1.336(11) . ? O222 C222 1.498(6) . ? C222 H22D 0.9800 . ? C222 H22E 0.9800 . ? C222 H22F 0.9800 . ? C223 C224 1.50(2) . ? C223 H22G 0.9900 . ? C223 H22H 0.9900 . ? C224 C225 1.56(3) . ? C224 H22I 0.9900 . ? C224 H22J 0.9900 . ? C225 H22K 0.9900 . ? C225 H22L 0.9900 . ? C226 C227 1.3900 . ? C226 C231 1.3900 . ? C227 C228 1.3900 . ? C227 H227 0.9500 . ? C228 C229 1.3900 . ? C228 H228 0.9500 . ? C229 C230 1.3900 . ? C229 H229 0.9500 . ? C230 C231 1.3900 . ? C230 H230 0.9500 . ? C231 H231 0.9500 . ? C232 C233 1.3900 . ? C232 C237 1.3900 . ? C233 C234 1.3900 . ? C233 H233 0.9500 . ? C234 C235 1.3900 . ? C234 H234 0.9500 . ? C235 C236 1.3900 . ? C235 H235 0.9500 . ? C236 C237 1.3900 . ? C236 H236 0.9500 . ? C237 H237 0.9500 . ? C238 C239 1.3900 . ? C238 C243 1.3900 . ? C239 C240 1.3900 . ? C239 H239 0.9500 . ? C240 C241 1.3900 . ? C240 H240 0.9500 . ? C241 C242 1.3900 . ? C241 H241 0.9500 . ? C242 C243 1.3900 . ? C242 H242 0.9500 . ? C243 H243 0.9500 . ? C244 C245 1.3900 . ? C244 C249 1.3900 . ? C245 C246 1.3900 . ? C245 H245 0.9500 . ? C246 C247 1.3900 . ? C246 H246 0.9500 . ? C247 C248 1.3900 . ? C247 H247 0.9500 . ? C248 C249 1.3900 . ? C248 H248 0.9500 . ? C249 H249 0.9500 . ? Pt3 N301 2.105(12) . ? Pt3 P301 2.228(5) . ? Pt3 P302 2.304(5) . ? P301 C326 1.797(10) . ? P301 C332 1.805(10) . ? P301 C323 1.814(18) . ? P302 C338 1.813(10) . ? P302 C325 1.825(18) . ? P302 C344 1.851(12) . ? N301 C302 1.359(18) . ? N301 C306 1.384(19) . ? C302 C303 1.408(19) . ? C302 H302 0.9500 . ? C303 C304 1.390(19) . ? C303 C313 1.491(9) . ? C304 C305 1.38(2) . ? C304 C307 1.48(2) . ? C305 C306 1.30(2) . ? C305 H305 0.9500 . ? C306 H306 0.9500 . ? C307 C308 1.39(2) . ? C307 C312 1.44(2) . ? C308 C309 1.37(2) . ? C308 H308 0.9500 . ? C309 N310 1.36(2) . ? C309 H309 0.9500 . ? N310 C311 1.38(2) . ? N310 Pt4 2.020(12) . ? C311 C312 1.36(2) . ? C311 H311 0.9500 . ? C312 C318 1.505(10) . ? C313 O313 1.206(8) . ? C313 N313 1.308(9) . ? N313 C314 1.480(11) . ? N313 H313 0.8800 . ? C314 C316 1.442(12) . ? C314 C315 1.534(7) . ? C314 H314 1.0000 . ? C315 H31A 0.9800 . ? C315 H31B 0.9800 . ? C315 H31C 0.9800 . ? C316 O316 1.211(9) . ? C316 O317 1.337(11) . ? O317 C317 1.500(7) . ? C317 H31D 0.9800 . ? C317 H31E 0.9800 . ? C317 H31F 0.9800 . ? C318 O318 1.208(9) . ? C318 N318 1.303(10) . ? N318 C319 1.481(11) . ? N318 H318 0.8800 . ? C319 C321 1.466(13) . ? C319 C320 1.536(7) . ? C319 H319 1.0000 . ? C320 H32A 0.9800 . ? C320 H32B 0.9800 . ? C320 H32C 0.9800 . ? C321 O321 1.217(9) . ? C321 O322 1.350(12) . ? O322 C322 1.506(7) . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C323 C324 1.50(2) . ? C323 H32G 0.9900 . ? C323 H32H 0.9900 . ? C324 C325 1.48(2) . ? C324 H32I 0.9900 . ? C324 H32J 0.9900 . ? C325 H32K 0.9900 . ? C325 H32L 0.9900 . ? C326 C327 1.3900 . ? C326 C331 1.3900 . ? C327 C328 1.3900 . ? C327 H327 0.9500 . ? C328 C329 1.3900 . ? C328 H328 0.9500 . ? C329 C330 1.3900 . ? C329 H329 0.9500 . ? C330 C331 1.3900 . ? C330 H330 0.9500 . ? C331 H331 0.9500 . ? C332 C333 1.3900 . ? C332 C337 1.3900 . ? C333 C334 1.3900 . ? C333 H333 0.9500 . ? C334 C335 1.3900 . ? C334 H334 0.9500 . ? C335 C336 1.3900 . ? C335 H335 0.9500 . ? C336 C337 1.3900 . ? C336 H336 0.9500 . ? C337 H337 0.9500 . ? C338 C339 1.3900 . ? C338 C343 1.3900 . ? C339 C340 1.3900 . ? C339 H339 0.9500 . ? C340 C341 1.3900 . ? C340 H340 0.9500 . ? C341 C342 1.3900 . ? C341 H341 0.9500 . ? C342 C343 1.3900 . ? C342 H342 0.9500 . ? C343 H343 0.9500 . ? C344 C345 1.3900 . ? C344 C349 1.3900 . ? C345 C346 1.3900 . ? C345 H345 0.9500 . ? C346 C347 1.3900 . ? C346 H346 0.9500 . ? C347 C348 1.3900 . ? C347 H347 0.9500 . ? C348 C349 1.3900 . ? C348 H348 0.9500 . ? C349 H349 0.9500 . ? Pt4 N401 2.085(11) . ? Pt4 P401 2.245(5) . ? Pt4 P402 2.256(4) . ? P401 C426 1.796(10) . ? P401 C432 1.808(10) . ? P401 C423 1.809(18) . ? P402 C425 1.790(18) . ? P402 C444 1.806(11) . ? P402 C438 1.830(9) . ? N401 C406 1.330(19) . ? N401 C402 1.344(19) . ? C402 C403 1.38(2) . ? C402 H402 0.9500 . ? C403 C413 1.495(9) . ? C403 C404 1.50(2) . ? C404 C405 1.31(2) . ? C404 C407 1.53(2) . ? C405 C406 1.45(2) . ? C405 H405 0.9500 . ? C406 H406 0.9500 . ? C407 C412 1.35(2) . ? C407 C408 1.39(2) . ? C408 C409 1.35(2) . ? C408 H408 0.9500 . ? C409 N410 1.33(2) . ? C409 H409 0.9500 . ? N410 C411 1.357(18) . ? C411 C412 1.38(2) . ? C411 H411 0.9500 . ? C412 C418 1.500(9) . ? C413 O413 1.209(8) . ? C413 N413 1.310(9) . ? N413 C414 1.484(11) . ? N413 H413 0.8800 . ? C414 C416 1.460(13) . ? C414 C415 1.533(7) . ? C414 H414 1.0000 . ? C415 H41A 0.9800 . ? C415 H41B 0.9800 . ? C415 H41C 0.9800 . ? C416 O416 1.207(9) . ? C416 O417 1.332(11) . ? O417 C417 1.501(7) . ? C417 H41D 0.9800 . ? C417 H41E 0.9800 . ? C417 H41F 0.9800 . ? C418 O418 1.204(8) . ? C418 N418 1.304(9) . ? N418 C419 1.480(10) . ? N418 H418 0.8800 . ? C419 C421 1.464(12) . ? C419 C420 1.538(6) . ? C419 H419 1.0000 . ? C420 H42A 0.9800 . ? C420 H42B 0.9800 . ? C420 H42C 0.9800 . ? C421 O421 1.203(8) . ? C421 O422 1.338(11) . ? O422 C422 1.502(6) . ? C422 H42D 0.9800 . ? C422 H42E 0.9800 . ? C422 H42F 0.9800 . ? C423 C424 1.49(3) . ? C423 H42G 0.9900 . ? C423 H42H 0.9900 . ? C424 C425 1.57(3) . ? C424 H42I 0.9900 . ? C424 H42J 0.9900 . ? C425 H42K 0.9900 . ? C425 H42L 0.9900 . ? C426 C427 1.3900 . ? C426 C431 1.3900 . ? C427 C428 1.3900 . ? C427 H427 0.9500 . ? C428 C429 1.3900 . ? C428 H428 0.9500 . ? C429 C430 1.3900 . ? C429 H429 0.9500 . ? C430 C431 1.3900 . ? C430 H430 0.9500 . ? C431 H431 0.9500 . ? C432 C433 1.3900 . ? C432 C437 1.3900 . ? C433 C434 1.3900 . ? C433 H433 0.9500 . ? C434 C435 1.3900 . ? C434 H434 0.9500 . ? C435 C436 1.3900 . ? C435 H435 0.9500 . ? C436 C437 1.3900 . ? C436 H436 0.9500 . ? C437 H437 0.9500 . ? C438 C439 1.3900 . ? C438 C443 1.3900 . ? C439 C440 1.3900 . ? C439 H439 0.9500 . ? C440 C441 1.3900 . ? C440 H440 0.9500 . ? C441 C442 1.3900 . ? C441 H441 0.9500 . ? C442 C443 1.3900 . ? C442 H442 0.9500 . ? C443 H443 0.9500 . ? C444 C445 1.3900 . ? C444 C449 1.3900 . ? C445 C446 1.3900 . ? C445 H445 0.9500 . ? C446 C447 1.3900 . ? C446 H446 0.9500 . ? C447 C448 1.3900 . ? C447 H447 0.9500 . ? C448 C449 1.3900 . ? C448 H448 0.9500 . ? C449 H449 0.9500 . ? S1 O13 1.421(7) . ? S1 O12 1.425(7) . ? S1 O11 1.437(6) . ? S1 C1 1.809(8) . ? C1 F13 1.305(8) . ? C1 F11 1.316(7) . ? C1 F12 1.317(8) . ? S2 O22 1.427(7) . ? S2 O23 1.431(7) . ? S2 O21 1.436(6) . ? S2 C2 1.791(7) . ? C2 F21 1.314(7) . ? C2 F22 1.316(7) . ? C2 F23 1.318(7) . ? S3 O32 1.425(7) . ? S3 O33 1.429(7) . ? S3 O31 1.440(7) . ? S3 C3 1.789(8) . ? C3 F31 1.312(8) . ? C3 F32 1.313(8) . ? C3 F33 1.314(8) . ? S4 O43 1.420(7) . ? S4 O42 1.427(7) . ? S4 O41 1.439(7) . ? S4 C4 1.800(8) . ? C4 F41 1.309(8) . ? C4 F43 1.313(8) . ? C4 F42 1.313(8) . ? S5 O53 1.430(7) . ? S5 O52 1.432(7) . ? S5 O51 1.433(6) . ? S5 C5 1.794(8) . ? C5 F51 1.307(8) . ? C5 F52 1.308(8) . ? C5 F53 1.313(8) . ? S6 O61 1.420(7) . ? S6 O62 1.424(7) . ? S6 O63 1.459(7) . ? S6 C6 1.791(8) . ? C6 F61 1.307(8) . ? C6 F62 1.310(8) . ? C6 F63 1.315(8) . ? S7 O71 1.420(7) . ? S7 O73 1.440(7) . ? S7 O72 1.440(7) . ? S7 C7 1.789(8) . ? C7 F73 1.308(8) . ? C7 F72 1.312(8) . ? C7 F71 1.314(8) . ? S8 O81 1.424(7) . ? S8 O82 1.432(7) . ? S8 O83 1.443(7) . ? S8 C8 1.788(8) . ? C8 F82 1.304(8) . ? C8 F83 1.315(8) . ? C8 F81 1.317(8) . ? O11L C11L 1.219(11) . ? C11L C13L 1.483(14) . ? C11L C12L 1.484(14) . ? C12L H12M 0.9800 . ? C12L H12N 0.9800 . ? C12L H12O 0.9800 . ? C13L H13A 0.9800 . ? C13L H13B 0.9800 . ? C13L H13C 0.9800 . ? O21L C21L 1.220(11) . ? C21L C23L 1.486(14) . ? C21L C22L 1.490(14) . ? C22L H22M 0.9800 . ? C22L H22N 0.9800 . ? C22L H22O 0.9800 . ? C23L H23A 0.9800 . ? C23L H23B 0.9800 . ? C23L H23C 0.9800 . ? O31L C31L 1.216(11) . ? C31L C32L 1.487(14) . ? C31L C33L 1.492(14) . ? C32L H32M 0.9800 . ? C32L H32N 0.9800 . ? C32L H32O 0.9800 . ? C33L H33A 0.9800 . ? C33L H33B 0.9800 . ? C33L H33C 0.9800 . ? O41L C41L 1.219(12) . ? C41L C42L 1.485(14) . ? C41L C43L 1.493(14) . ? C42L H42M 0.9800 . ? C42L H42N 0.9800 . ? C42L H42O 0.9800 . ? C43L H43A 0.9800 . ? C43L H43B 0.9800 . ? C43L H43C 0.9800 . ? O51L C51L 1.233(12) . ? C51L C53L 1.465(14) . ? C51L C52L 1.489(15) . ? C52L H52A 0.9800 . ? C52L H52B 0.9800 . ? C52L H52C 0.9800 . ? C53L H53A 0.9800 . ? C53L H53B 0.9800 . ? C53L H53C 0.9800 . ? O61L C61L 1.222(12) . ? C61L C62L 1.477(14) . ? C61L C63L 1.494(14) . ? C62L H62A 0.9800 . ? C62L H62B 0.9800 . ? C62L H62C 0.9800 . ? C63L H63A 0.9800 . ? C63L H63B 0.9800 . ? C63L H63C 0.9800 . ? O71L C71L 1.220(12) . ? C71L C73L 1.483(15) . ? C71L C72L 1.485(15) . ? C72L H72A 0.9800 . ? C72L H72B 0.9800 . ? C72L H72C 0.9800 . ? C73L H73A 0.9800 . ? C73L H73B 0.9800 . ? C73L H73C 0.9800 . ? 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 N410 Pt1 N101 86.7(3) . . ? N410 Pt1 P101 89.6(4) . . ? N101 Pt1 P101 176.3(4) . . ? N410 Pt1 P102 176.1(4) . . ? N101 Pt1 P102 89.6(4) . . ? P101 Pt1 P102 94.07(11) . . ? C126 P101 C132 110.4(6) . . ? C126 P101 C123 106.7(7) . . ? C132 P101 C123 102.6(7) . . ? C126 P101 Pt1 111.0(4) . . ? C132 P101 Pt1 110.5(4) . . ? C123 P101 Pt1 115.3(6) . . ? C125 P102 C144 105.1(7) . . ? C125 P102 C138 102.9(7) . . ? C144 P102 C138 103.8(6) . . ? C125 P102 Pt1 117.7(6) . . ? C144 P102 Pt1 114.4(4) . . ? C138 P102 Pt1 111.5(4) . . ? C106 N101 C102 121.7(14) . . ? C106 N101 Pt1 116.6(11) . . ? C102 N101 Pt1 121.7(10) . . ? N101 C102 C103 123.0(13) . . ? N101 C102 H102 118.5 . . ? C103 C102 H102 118.5 . . ? C102 C103 C104 120.9(10) . . ? C102 C103 C113 121.6(12) . . ? C104 C103 C113 117.4(11) . . ? C107 C104 C105 118.6(14) . . ? C107 C104 C103 127.9(12) . . ? C105 C104 C103 113.2(12) . . ? C104 C105 C106 121.6(15) . . ? C104 C105 H105 119.2 . . ? C106 C105 H105 119.2 . . ? N101 C106 C105 119.3(15) . . ? N101 C106 H106 120.4 . . ? C105 C106 H106 120.4 . . ? C112 C107 C104 124.6(12) . . ? C112 C107 C108 115.4(13) . . ? C104 C107 C108 119.7(13) . . ? C109 C108 C107 120.7(15) . . ? C109 C108 H108 119.7 . . ? C107 C108 H108 119.7 . . ? C108 C109 N110 122.4(14) . . ? C108 C109 H109 118.8 . . ? N110 C109 H109 118.8 . . ? C111 N110 C109 117.7(13) . . ? C111 N110 Pt2 123.1(11) . . ? C109 N110 Pt2 119.1(9) . . ? N110 C111 C112 123.3(14) . . ? N110 C111 H111 118.4 . . ? C112 C111 H111 118.4 . . ? C107 C112 C111 120.5(11) . . ? C107 C112 C118 121.3(12) . . ? C111 C112 C118 118.1(12) . . ? O113 C113 N113 123.2(9) . . ? O113 C113 C103 121.4(8) . . ? N113 C113 C103 115.3(8) . . ? C113 N113 C114 118.1(8) . . ? C113 N113 H113 120.9 . . ? C114 N113 H113 120.9 . . ? C116 C114 N113 112.2(9) . . ? C116 C114 C115 114.2(10) . . ? N113 C114 C115 111.7(10) . . ? C116 C114 H114 106.0 . . ? N113 C114 H114 106.0 . . ? C115 C114 H114 106.0 . . ? C114 C115 H11A 109.5 . . ? C114 C115 H11B 109.5 . . ? H11A C115 H11B 109.5 . . ? C114 C115 H11C 109.5 . . ? H11A C115 H11C 109.5 . . ? H11B C115 H11C 109.5 . . ? O116 C116 O117 121.5(11) . . ? O116 C116 C114 125.8(10) . . ? O117 C116 C114 112.6(9) . . ? C116 O117 C117 113.5(10) . . ? O117 C117 H11D 109.5 . . ? O117 C117 H11E 109.5 . . ? H11D C117 H11E 109.5 . . ? O117 C117 H11F 109.5 . . ? H11D C117 H11F 109.5 . . ? H11E C117 H11F 109.5 . . ? O118 C118 N118 121.9(10) . . ? O118 C118 C112 121.4(9) . . ? N118 C118 C112 116.0(9) . . ? C118 N118 C119 117.7(11) . . ? C118 N118 H118 121.2 . . ? C119 N118 H118 121.2 . . ? C121 C119 N118 112.2(11) . . ? C121 C119 C120 113.5(12) . . ? N118 C119 C120 111.1(12) . . ? C121 C119 H119 106.5 . . ? N118 C119 H119 106.5 . . ? C120 C119 H119 106.5 . . ? C119 C120 H12A 109.5 . . ? C119 C120 H12B 109.5 . . ? H12A C120 H12B 109.5 . . ? C119 C120 H12C 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? O121 C121 O122 125.5(15) . . ? O121 C121 C119 123.8(14) . . ? O122 C121 C119 109.3(11) . . ? C121 O122 C122 113.1(14) . . ? O122 C122 H12D 109.5 . . ? O122 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? O122 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C124 C123 P101 113.9(11) . . ? C124 C123 H12G 108.8 . . ? P101 C123 H12G 108.8 . . ? C124 C123 H12H 108.8 . . ? P101 C123 H12H 108.8 . . ? H12G C123 H12H 107.7 . . ? C125 C124 C123 111.6(11) . . ? C125 C124 H12I 109.3 . . ? C123 C124 H12I 109.3 . . ? C125 C124 H12J 109.3 . . ? C123 C124 H12J 109.3 . . ? H12I C124 H12J 108.0 . . ? C124 C125 P102 114.5(11) . . ? C124 C125 H12K 108.6 . . ? P102 C125 H12K 108.6 . . ? C124 C125 H12L 108.6 . . ? P102 C125 H12L 108.6 . . ? H12K C125 H12L 107.6 . . ? C127 C126 C131 120.0 . . ? C127 C126 P101 118.2(6) . . ? C131 C126 P101 121.8(6) . . ? C128 C127 C126 120.0 . . ? C128 C127 H127 120.0 . . ? C126 C127 H127 120.0 . . ? C129 C128 C127 120.0 . . ? C129 C128 H128 120.0 . . ? C127 C128 H128 120.0 . . ? C128 C129 C130 120.0 . . ? C128 C129 H129 120.0 . . ? C130 C129 H129 120.0 . . ? C131 C130 C129 120.0 . . ? C131 C130 H130 120.0 . . ? C129 C130 H130 120.0 . . ? C130 C131 C126 120.0 . . ? C130 C131 H131 120.0 . . ? C126 C131 H131 120.0 . . ? C133 C132 C137 120.0 . . ? C133 C132 P101 117.9(7) . . ? C137 C132 P101 122.1(7) . . ? C132 C133 C134 120.0 . . ? C132 C133 H133 120.0 . . ? C134 C133 H133 120.0 . . ? C133 C134 C135 120.0 . . ? C133 C134 H134 120.0 . . ? C135 C134 H134 120.0 . . ? C136 C135 C134 120.0 . . ? C136 C135 H135 120.0 . . ? C134 C135 H135 120.0 . . ? C137 C136 C135 120.0 . . ? C137 C136 H136 120.0 . . ? C135 C136 H136 120.0 . . ? C136 C137 C132 120.0 . . ? C136 C137 H137 120.0 . . ? C132 C137 H137 120.0 . . ? C139 C138 C143 120.0 . . ? C139 C138 P102 118.7(6) . . ? C143 C138 P102 121.2(6) . . ? C138 C139 C140 120.0 . . ? C138 C139 H139 120.0 . . ? C140 C139 H139 120.0 . . ? C141 C140 C139 120.0 . . ? C141 C140 H140 120.0 . . ? C139 C140 H140 120.0 . . ? C140 C141 C142 120.0 . . ? C140 C141 H141 120.0 . . ? C142 C141 H141 120.0 . . ? C143 C142 C141 120.0 . . ? C143 C142 H142 120.0 . . ? C141 C142 H142 120.0 . . ? C142 C143 C138 120.0 . . ? C142 C143 H143 120.0 . . ? C138 C143 H143 120.0 . . ? C145 C144 C149 120.0 . . ? C145 C144 P102 120.0(7) . . ? C149 C144 P102 119.9(7) . . ? C144 C145 C146 120.0 . . ? C144 C145 H145 120.0 . . ? C146 C145 H145 120.0 . . ? C147 C146 C145 120.0 . . ? C147 C146 H146 120.0 . . ? C145 C146 H146 120.0 . . ? C146 C147 C148 120.0 . . ? C146 C147 H147 120.0 . . ? C148 C147 H147 120.0 . . ? C149 C148 C147 120.0 . . ? C149 C148 H148 120.0 . . ? C147 C148 H148 120.0 . . ? C148 C149 C144 120.0 . . ? C148 C149 H149 120.0 . . ? C144 C149 H149 120.0 . . ? N110 Pt2 N201 87.8(4) . . ? N110 Pt2 P201 179.1(4) . . ? N201 Pt2 P201 91.7(3) . . ? N110 Pt2 P202 88.8(4) . . ? N201 Pt2 P202 176.3(3) . . ? P201 Pt2 P202 91.72(16) . . ? C226 P201 C232 107.8(6) . . ? C226 P201 C223 105.0(7) . . ? C232 P201 C223 106.1(6) . . ? C226 P201 Pt2 110.6(4) . . ? C232 P201 Pt2 112.1(4) . . ? C223 P201 Pt2 114.8(6) . . ? C244 P202 C225 106.1(8) . . ? C244 P202 C238 107.7(6) . . ? C225 P202 C238 102.9(7) . . ? C244 P202 Pt2 112.2(5) . . ? C225 P202 Pt2 116.9(7) . . ? C238 P202 Pt2 110.3(4) . . ? C206 N201 C202 121.8(12) . . ? C206 N201 Pt2 121.4(9) . . ? C202 N201 Pt2 116.7(9) . . ? N201 C202 C203 120.0(13) . . ? N201 C202 H202 120.0 . . ? C203 C202 H202 120.0 . . ? C202 C203 C204 118.6(11) . . ? C202 C203 C213 118.6(14) . . ? C204 C203 C213 122.8(14) . . ? C205 C204 C203 121.3(13) . . ? C205 C204 C207 118.2(12) . . ? C203 C204 C207 120.5(12) . . ? C204 C205 C206 117.6(13) . . ? C204 C205 H205 121.2 . . ? C206 C205 H205 121.2 . . ? N201 C206 C205 120.3(13) . . ? N201 C206 H206 119.8 . . ? C205 C206 H206 119.8 . . ? C208 C207 C212 119.0(13) . . ? C208 C207 C204 117.5(13) . . ? C212 C207 C204 122.7(12) . . ? C207 C208 C209 118.6(14) . . ? C207 C208 H208 120.7 . . ? C209 C208 H208 120.7 . . ? N210 C209 C208 119.3(14) . . ? N210 C209 H209 120.3 . . ? C208 C209 H209 120.3 . . ? C209 N210 C211 122.0(14) . . ? C209 N210 Pt3 117.7(10) . . ? C211 N210 Pt3 120.1(10) . . ? N210 C211 C212 122.3(13) . . ? N210 C211 H211 118.9 . . ? C212 C211 H211 118.9 . . ? C211 C212 C207 118.6(11) . . ? C211 C212 C218 118.0(12) . . ? C207 C212 C218 123.3(12) . . ? O213 C213 N213 118.9(10) . . ? O213 C213 C203 122.9(10) . . ? N213 C213 C203 117.8(10) . . ? C213 N213 C214 115.2(10) . . ? C213 N213 H213 122.4 . . ? C214 N213 H213 122.4 . . ? C216 C214 N213 113.0(11) . . ? C216 C214 C215 112.3(13) . . ? N213 C214 C215 109.6(12) . . ? C216 C214 H214 107.2 . . ? N213 C214 H214 107.2 . . ? C215 C214 H214 107.2 . . ? C214 C215 H21A 109.5 . . ? C214 C215 H21B 109.5 . . ? H21A C215 H21B 109.5 . . ? C214 C215 H21C 109.5 . . ? H21A C215 H21C 109.5 . . ? H21B C215 H21C 109.5 . . ? O216 C216 O217 122.7(13) . . ? O216 C216 C214 125.7(13) . . ? O217 C216 C214 110.1(11) . . ? C216 O217 C217 113.6(12) . . ? O217 C217 H21D 109.5 . . ? O217 C217 H21E 109.5 . . ? H21D C217 H21E 109.5 . . ? O217 C217 H21F 109.5 . . ? H21D C217 H21F 109.5 . . ? H21E C217 H21F 109.5 . . ? O218 C218 N218 122.8(9) . . ? O218 C218 C212 121.1(9) . . ? N218 C218 C212 116.1(8) . . ? C218 N218 C219 120.9(9) . . ? C218 N218 H218 119.6 . . ? C219 N218 H218 119.6 . . ? C221 C219 N218 112.9(9) . . ? C221 C219 C220 109.6(10) . . ? N218 C219 C220 109.2(10) . . ? C221 C219 H219 108.3 . . ? N218 C219 H219 108.3 . . ? C220 C219 H219 108.3 . . ? C219 C220 H22A 109.5 . . ? C219 C220 H22B 109.5 . . ? H22A C220 H22B 109.5 . . ? C219 C220 H22C 109.5 . . ? H22A C220 H22C 109.5 . . ? H22B C220 H22C 109.5 . . ? O221 C221 O222 124.2(10) . . ? O221 C221 C219 126.0(10) . . ? O222 C221 C219 108.4(8) . . ? C221 O222 C222 112.9(10) . . ? O222 C222 H22D 109.5 . . ? O222 C222 H22E 109.5 . . ? H22D C222 H22E 109.5 . . ? O222 C222 H22F 109.5 . . ? H22D C222 H22F 109.5 . . ? H22E C222 H22F 109.5 . . ? C224 C223 P201 114.2(12) . . ? C224 C223 H22G 108.7 . . ? P201 C223 H22G 108.7 . . ? C224 C223 H22H 108.7 . . ? P201 C223 H22H 108.7 . . ? H22G C223 H22H 107.6 . . ? C223 C224 C225 113.4(15) . . ? C223 C224 H22I 108.9 . . ? C225 C224 H22I 108.9 . . ? C223 C224 H22J 108.9 . . ? C225 C224 H22J 108.9 . . ? H22I C224 H22J 107.7 . . ? C224 C225 P202 113.6(13) . . ? C224 C225 H22K 108.9 . . ? P202 C225 H22K 108.9 . . ? C224 C225 H22L 108.9 . . ? P202 C225 H22L 108.9 . . ? H22K C225 H22L 107.7 . . ? C227 C226 C231 120.0 . . ? C227 C226 P201 122.0(6) . . ? C231 C226 P201 117.8(6) . . ? C228 C227 C226 120.0 . . ? C228 C227 H227 120.0 . . ? C226 C227 H227 120.0 . . ? C227 C228 C229 120.0 . . ? C227 C228 H228 120.0 . . ? C229 C228 H228 120.0 . . ? C230 C229 C228 120.0 . . ? C230 C229 H229 120.0 . . ? C228 C229 H229 120.0 . . ? C229 C230 C231 120.0 . . ? C229 C230 H230 120.0 . . ? C231 C230 H230 120.0 . . ? C230 C231 C226 120.0 . . ? C230 C231 H231 120.0 . . ? C226 C231 H231 120.0 . . ? C233 C232 C237 120.0 . . ? C233 C232 P201 119.5(6) . . ? C237 C232 P201 120.5(6) . . ? C234 C233 C232 120.0 . . ? C234 C233 H233 120.0 . . ? C232 C233 H233 120.0 . . ? C235 C234 C233 120.0 . . ? C235 C234 H234 120.0 . . ? C233 C234 H234 120.0 . . ? C236 C235 C234 120.0 . . ? C236 C235 H235 120.0 . . ? C234 C235 H235 120.0 . . ? C235 C236 C237 120.0 . . ? C235 C236 H236 120.0 . . ? C237 C236 H236 120.0 . . ? C236 C237 C232 120.0 . . ? C236 C237 H237 120.0 . . ? C232 C237 H237 120.0 . . ? C239 C238 C243 120.0 . . ? C239 C238 P202 120.5(6) . . ? C243 C238 P202 119.5(6) . . ? C240 C239 C238 120.0 . . ? C240 C239 H239 120.0 . . ? C238 C239 H239 120.0 . . ? C239 C240 C241 120.0 . . ? C239 C240 H240 120.0 . . ? C241 C240 H240 120.0 . . ? C242 C241 C240 120.0 . . ? C242 C241 H241 120.0 . . ? C240 C241 H241 120.0 . . ? C241 C242 C243 120.0 . . ? C241 C242 H242 120.0 . . ? C243 C242 H242 120.0 . . ? C242 C243 C238 120.0 . . ? C242 C243 H243 120.0 . . ? C238 C243 H243 120.0 . . ? C245 C244 C249 120.0 . . ? C245 C244 P202 120.2(8) . . ? C249 C244 P202 119.7(8) . . ? C244 C245 C246 120.0 . . ? C244 C245 H245 120.0 . . ? C246 C245 H245 120.0 . . ? C247 C246 C245 120.0 . . ? C247 C246 H246 120.0 . . ? C245 C246 H246 120.0 . . ? C248 C247 C246 120.0 . . ? C248 C247 H247 120.0 . . ? C246 C247 H247 120.0 . . ? C247 C248 C249 120.0 . . ? C247 C248 H248 120.0 . . ? C249 C248 H248 120.0 . . ? C248 C249 C244 120.0 . . ? C248 C249 H249 120.0 . . ? C244 C249 H249 120.0 . . ? N210 Pt3 N301 86.0(4) . . ? N210 Pt3 P301 93.2(4) . . ? N301 Pt3 P301 179.0(4) . . ? N210 Pt3 P302 173.2(4) . . ? N301 Pt3 P302 87.2(4) . . ? P301 Pt3 P302 93.6(2) . . ? C326 P301 C332 109.4(6) . . ? C326 P301 C323 107.0(7) . . ? C332 P301 C323 102.6(7) . . ? C326 P301 Pt3 109.2(4) . . ? C332 P301 Pt3 112.3(4) . . ? C323 P301 Pt3 116.0(6) . . ? C338 P302 C325 103.4(7) . . ? C338 P302 C344 102.0(6) . . ? C325 P302 C344 106.9(8) . . ? C338 P302 Pt3 112.2(4) . . ? C325 P302 Pt3 116.4(6) . . ? C344 P302 Pt3 114.4(5) . . ? C302 N301 C306 117.8(12) . . ? C302 N301 Pt3 120.2(10) . . ? C306 N301 Pt3 122.0(10) . . ? N301 C302 C303 120.7(12) . . ? N301 C302 H302 119.6 . . ? C303 C302 H302 119.6 . . ? C304 C303 C302 119.5(11) . . ? C304 C303 C313 122.2(12) . . ? C302 C303 C313 118.1(12) . . ? C305 C304 C303 116.5(13) . . ? C305 C304 C307 120.8(14) . . ? C303 C304 C307 122.3(13) . . ? C306 C305 C304 123.2(16) . . ? C306 C305 H305 118.4 . . ? C304 C305 H305 118.4 . . ? C305 C306 N301 121.7(15) . . ? C305 C306 H306 119.2 . . ? N301 C306 H306 119.2 . . ? C308 C307 C312 117.9(15) . . ? C308 C307 C304 121.6(14) . . ? C312 C307 C304 120.1(14) . . ? C309 C308 C307 122.5(15) . . ? C309 C308 H308 118.8 . . ? C307 C308 H308 118.8 . . ? N310 C309 C308 121.6(14) . . ? N310 C309 H309 119.2 . . ? C308 C309 H309 119.2 . . ? C309 N310 C311 115.1(14) . . ? C309 N310 Pt4 123.7(10) . . ? C311 N310 Pt4 121.2(11) . . ? C312 C311 N310 128.0(16) . . ? C312 C311 H311 116.0 . . ? N310 C311 H311 116.0 . . ? C311 C312 C307 114.7(14) . . ? C311 C312 C318 118.9(17) . . ? C307 C312 C318 126.3(17) . . ? O313 C313 N313 121.7(10) . . ? O313 C313 C303 122.9(10) . . ? N313 C313 C303 115.4(9) . . ? C313 N313 C314 116.4(10) . . ? C313 N313 H313 121.8 . . ? C314 N313 H313 121.8 . . ? C316 C314 N313 113.0(10) . . ? C316 C314 C315 117.0(13) . . ? N313 C314 C315 108.6(11) . . ? C316 C314 H314 105.8 . . ? N313 C314 H314 105.8 . . ? C315 C314 H314 105.8 . . ? C314 C315 H31A 109.5 . . ? C314 C315 H31B 109.5 . . ? H31A C315 H31B 109.5 . . ? C314 C315 H31C 109.5 . . ? H31A C315 H31C 109.5 . . ? H31B C315 H31C 109.5 . . ? O316 C316 O317 121.2(13) . . ? O316 C316 C314 126.3(13) . . ? O317 C316 C314 112.3(11) . . ? C316 O317 C317 112.5(12) . . ? O317 C317 H31D 109.5 . . ? O317 C317 H31E 109.5 . . ? H31D C317 H31E 109.5 . . ? O317 C317 H31F 109.5 . . ? H31D C317 H31F 109.5 . . ? H31E C317 H31F 109.5 . . ? O318 C318 N318 119.9(13) . . ? O318 C318 C312 120.1(13) . . ? N318 C318 C312 116.7(12) . . ? C318 N318 C319 121.5(12) . . ? C318 N318 H318 119.2 . . ? C319 N318 H318 119.2 . . ? C321 C319 N318 114.2(12) . . ? C321 C319 C320 111.4(12) . . ? N318 C319 C320 111.4(12) . . ? C321 C319 H319 106.4 . . ? N318 C319 H319 106.4 . . ? C320 C319 H319 106.4 . . ? C319 C320 H32A 109.5 . . ? C319 C320 H32B 109.5 . . ? H32A C320 H32B 109.5 . . ? C319 C320 H32C 109.5 . . ? H32A C320 H32C 109.5 . . ? H32B C320 H32C 109.5 . . ? O321 C321 O322 119.5(16) . . ? O321 C321 C319 123.1(16) . . ? O322 C321 C319 107.2(12) . . ? C321 O322 C322 109.4(13) . . ? O322 C322 H32D 109.5 . . ? O322 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? O322 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? C324 C323 P301 115.5(13) . . ? C324 C323 H32G 108.4 . . ? P301 C323 H32G 108.4 . . ? C324 C323 H32H 108.4 . . ? P301 C323 H32H 108.4 . . ? H32G C323 H32H 107.5 . . ? C325 C324 C323 113.7(15) . . ? C325 C324 H32I 108.8 . . ? C323 C324 H32I 108.8 . . ? C325 C324 H32J 108.8 . . ? C323 C324 H32J 108.8 . . ? H32I C324 H32J 107.7 . . ? C324 C325 P302 116.5(13) . . ? C324 C325 H32K 108.2 . . ? P302 C325 H32K 108.2 . . ? C324 C325 H32L 108.2 . . ? P302 C325 H32L 108.2 . . ? H32K C325 H32L 107.3 . . ? C327 C326 C331 120.0 . . ? C327 C326 P301 119.7(6) . . ? C331 C326 P301 120.2(6) . . ? C328 C327 C326 120.0 . . ? C328 C327 H327 120.0 . . ? C326 C327 H327 120.0 . . ? C327 C328 C329 120.0 . . ? C327 C328 H328 120.0 . . ? C329 C328 H328 120.0 . . ? C330 C329 C328 120.0 . . ? C330 C329 H329 120.0 . . ? C328 C329 H329 120.0 . . ? C329 C330 C331 120.0 . . ? C329 C330 H330 120.0 . . ? C331 C330 H330 120.0 . . ? C330 C331 C326 120.0 . . ? C330 C331 H331 120.0 . . ? C326 C331 H331 120.0 . . ? C333 C332 C337 120.0 . . ? C333 C332 P301 121.3(6) . . ? C337 C332 P301 118.7(6) . . ? C334 C333 C332 120.0 . . ? C334 C333 H333 120.0 . . ? C332 C333 H333 120.0 . . ? C335 C334 C333 120.0 . . ? C335 C334 H334 120.0 . . ? C333 C334 H334 120.0 . . ? C334 C335 C336 120.0 . . ? C334 C335 H335 120.0 . . ? C336 C335 H335 120.0 . . ? C337 C336 C335 120.0 . . ? C337 C336 H336 120.0 . . ? C335 C336 H336 120.0 . . ? C336 C337 C332 120.0 . . ? C336 C337 H337 120.0 . . ? C332 C337 H337 120.0 . . ? C339 C338 C343 120.0 . . ? C339 C338 P302 116.3(7) . . ? C343 C338 P302 123.5(7) . . ? C340 C339 C338 120.0 . . ? C340 C339 H339 120.0 . . ? C338 C339 H339 120.0 . . ? C339 C340 C341 120.0 . . ? C339 C340 H340 120.0 . . ? C341 C340 H340 120.0 . . ? C342 C341 C340 120.0 . . ? C342 C341 H341 120.0 . . ? C340 C341 H341 120.0 . . ? C341 C342 C343 120.0 . . ? C341 C342 H342 120.0 . . ? C343 C342 H342 120.0 . . ? C342 C343 C338 120.0 . . ? C342 C343 H343 120.0 . . ? C338 C343 H343 120.0 . . ? C345 C344 C349 120.0 . . ? C345 C344 P302 119.4(8) . . ? C349 C344 P302 120.2(8) . . ? C346 C345 C344 120.0 . . ? C346 C345 H345 120.0 . . ? C344 C345 H345 120.0 . . ? C345 C346 C347 120.0 . . ? C345 C346 H346 120.0 . . ? C347 C346 H346 120.0 . . ? C348 C347 C346 120.0 . . ? C348 C347 H347 120.0 . . ? C346 C347 H347 120.0 . . ? C349 C348 C347 120.0 . . ? C349 C348 H348 120.0 . . ? C347 C348 H348 120.0 . . ? C348 C349 C344 120.0 . . ? C348 C349 H349 120.0 . . ? C344 C349 H349 120.0 . . ? N310 Pt4 N401 85.0(5) . . ? N310 Pt4 P401 174.5(4) . . ? N401 Pt4 P401 90.4(3) . . ? N310 Pt4 P402 92.0(4) . . ? N401 Pt4 P402 175.6(3) . . ? P401 Pt4 P402 92.78(18) . . ? C426 P401 C432 104.2(6) . . ? C426 P401 C423 104.6(7) . . ? C432 P401 C423 106.5(8) . . ? C426 P401 Pt4 113.4(5) . . ? C432 P401 Pt4 112.6(4) . . ? C423 P401 Pt4 114.6(6) . . ? C425 P402 C444 108.5(8) . . ? C425 P402 C438 102.9(7) . . ? C444 P402 C438 103.8(6) . . ? C425 P402 Pt4 115.3(6) . . ? C444 P402 Pt4 112.0(5) . . ? C438 P402 Pt4 113.4(4) . . ? C406 N401 C402 120.0(13) . . ? C406 N401 Pt4 118.7(10) . . ? C402 N401 Pt4 121.0(10) . . ? N401 C402 C403 124.9(15) . . ? N401 C402 H402 117.5 . . ? C403 C402 H402 117.5 . . ? C402 C403 C413 122.1(13) . . ? C402 C403 C404 115.7(12) . . ? C413 C403 C404 122.2(12) . . ? C405 C404 C403 116.9(14) . . ? C405 C404 C407 123.0(14) . . ? C403 C404 C407 119.9(13) . . ? C404 C405 C406 123.7(15) . . ? C404 C405 H405 118.1 . . ? C406 C405 H405 118.1 . . ? N401 C406 C405 118.4(14) . . ? N401 C406 H406 120.8 . . ? C405 C406 H406 120.8 . . ? C412 C407 C408 121.5(15) . . ? C412 C407 C404 119.4(13) . . ? C408 C407 C404 118.9(15) . . ? C409 C408 C407 118.0(16) . . ? C409 C408 H408 121.0 . . ? C407 C408 H408 121.0 . . ? N410 C409 C408 122.9(15) . . ? N410 C409 H409 118.5 . . ? C408 C409 H409 118.5 . . ? C409 N410 C411 117.7(13) . . ? C409 N410 Pt1 120.3(10) . . ? C411 N410 Pt1 122.0(10) . . ? N410 C411 C412 122.8(13) . . ? N410 C411 H411 118.6 . . ? C412 C411 H411 118.6 . . ? C407 C412 C411 116.9(11) . . ? C407 C412 C418 126.6(12) . . ? C411 C412 C418 116.4(12) . . ? O413 C413 N413 117.4(10) . . ? O413 C413 C403 122.0(10) . . ? N413 C413 C403 118.3(10) . . ? C413 N413 C414 117.8(10) . . ? C413 N413 H413 121.1 . . ? C414 N413 H413 121.1 . . ? C416 C414 N413 113.4(10) . . ? C416 C414 C415 112.2(13) . . ? N413 C414 C415 110.6(12) . . ? C416 C414 H414 106.7 . . ? N413 C414 H414 106.7 . . ? C415 C414 H414 106.7 . . ? C414 C415 H41A 109.5 . . ? C414 C415 H41B 109.5 . . ? H41A C415 H41B 109.5 . . ? C414 C415 H41C 109.5 . . ? H41A C415 H41C 109.5 . . ? H41B C415 H41C 109.5 . . ? O416 C416 O417 124.8(14) . . ? O416 C416 C414 124.0(14) . . ? O417 C416 C414 111.0(10) . . ? C416 O417 C417 114.8(13) . . ? O417 C417 H41D 109.5 . . ? O417 C417 H41E 109.5 . . ? H41D C417 H41E 109.5 . . ? O417 C417 H41F 109.5 . . ? H41D C417 H41F 109.5 . . ? H41E C417 H41F 109.5 . . ? O418 C418 N418 123.5(8) . . ? O418 C418 C412 120.6(8) . . ? N418 C418 C412 115.9(8) . . ? C418 N418 C419 119.1(8) . . ? C418 N418 H418 120.4 . . ? C419 N418 H418 120.4 . . ? C421 C419 N418 111.5(8) . . ? C421 C419 C420 112.4(10) . . ? N418 C419 C420 109.7(9) . . ? C421 C419 H419 107.7 . . ? N418 C419 H419 107.7 . . ? C420 C419 H419 107.7 . . ? C419 C420 H42A 109.5 . . ? C419 C420 H42B 109.5 . . ? H42A C420 H42B 109.5 . . ? C419 C420 H42C 109.5 . . ? H42A C420 H42C 109.5 . . ? H42B C420 H42C 109.5 . . ? O421 C421 O422 123.2(10) . . ? O421 C421 C419 126.2(10) . . ? O422 C421 C419 110.6(9) . . ? C421 O422 C422 112.4(10) . . ? O422 C422 H42D 109.5 . . ? O422 C422 H42E 109.5 . . ? H42D C422 H42E 109.5 . . ? O422 C422 H42F 109.5 . . ? H42D C422 H42F 109.5 . . ? H42E C422 H42F 109.5 . . ? C424 C423 P401 116.6(14) . . ? C424 C423 H42G 108.2 . . ? P401 C423 H42G 108.2 . . ? C424 C423 H42H 108.2 . . ? P401 C423 H42H 108.2 . . ? H42G C423 H42H 107.3 . . ? C423 C424 C425 113.0(16) . . ? C423 C424 H42I 109.0 . . ? C425 C424 H42I 109.0 . . ? C423 C424 H42J 109.0 . . ? C425 C424 H42J 109.0 . . ? H42I C424 H42J 107.8 . . ? C424 C425 P402 114.0(13) . . ? C424 C425 H42K 108.7 . . ? P402 C425 H42K 108.7 . . ? C424 C425 H42L 108.7 . . ? P402 C425 H42L 108.7 . . ? H42K C425 H42L 107.6 . . ? C427 C426 C431 120.0 . . ? C427 C426 P401 121.3(7) . . ? C431 C426 P401 118.3(7) . . ? C428 C427 C426 120.0 . . ? C428 C427 H427 120.0 . . ? C426 C427 H427 120.0 . . ? C427 C428 C429 120.0 . . ? C427 C428 H428 120.0 . . ? C429 C428 H428 120.0 . . ? C430 C429 C428 120.0 . . ? C430 C429 H429 120.0 . . ? C428 C429 H429 120.0 . . ? C429 C430 C431 120.0 . . ? C429 C430 H430 120.0 . . ? C431 C430 H430 120.0 . . ? C430 C431 C426 120.0 . . ? C430 C431 H431 120.0 . . ? C426 C431 H431 120.0 . . ? C433 C432 C437 120.0 . . ? C433 C432 P401 120.8(7) . . ? C437 C432 P401 119.2(7) . . ? C434 C433 C432 120.0 . . ? C434 C433 H433 120.0 . . ? C432 C433 H433 120.0 . . ? C433 C434 C435 120.0 . . ? C433 C434 H434 120.0 . . ? C435 C434 H434 120.0 . . ? C436 C435 C434 120.0 . . ? C436 C435 H435 120.0 . . ? C434 C435 H435 120.0 . . ? C437 C436 C435 120.0 . . ? C437 C436 H436 120.0 . . ? C435 C436 H436 120.0 . . ? C436 C437 C432 120.0 . . ? C436 C437 H437 120.0 . . ? C432 C437 H437 120.0 . . ? C439 C438 C443 120.0 . . ? C439 C438 P402 119.8(6) . . ? C443 C438 P402 120.1(6) . . ? C440 C439 C438 120.0 . . ? C440 C439 H439 120.0 . . ? C438 C439 H439 120.0 . . ? C439 C440 C441 120.0 . . ? C439 C440 H440 120.0 . . ? C441 C440 H440 120.0 . . ? C440 C441 C442 120.0 . . ? C440 C441 H441 120.0 . . ? C442 C441 H441 120.0 . . ? C443 C442 C441 120.0 . . ? C443 C442 H442 120.0 . . ? C441 C442 H442 120.0 . . ? C442 C443 C438 120.0 . . ? C442 C443 H443 120.0 . . ? C438 C443 H443 120.0 . . ? C445 C444 C449 120.0 . . ? C445 C444 P402 119.5(7) . . ? C449 C444 P402 120.4(7) . . ? C446 C445 C444 120.0 . . ? C446 C445 H445 120.0 . . ? C444 C445 H445 120.0 . . ? C445 C446 C447 120.0 . . ? C445 C446 H446 120.0 . . ? C447 C446 H446 120.0 . . ? C446 C447 C448 120.0 . . ? C446 C447 H447 120.0 . . ? C448 C447 H447 120.0 . . ? C449 C448 C447 120.0 . . ? C449 C448 H448 120.0 . . ? C447 C448 H448 120.0 . . ? C448 C449 C444 120.0 . . ? C448 C449 H449 120.0 . . ? C444 C449 H449 120.0 . . ? O13 S1 O12 118.0(7) . . ? O13 S1 O11 114.8(7) . . ? O12 S1 O11 113.9(7) . . ? O13 S1 C1 103.3(6) . . ? O12 S1 C1 102.0(6) . . ? O11 S1 C1 101.6(5) . . ? F13 C1 F11 106.2(9) . . ? F13 C1 F12 106.8(9) . . ? F11 C1 F12 108.1(9) . . ? F13 C1 S1 114.2(8) . . ? F11 C1 S1 111.4(7) . . ? F12 C1 S1 109.8(8) . . ? O22 S2 O23 115.0(6) . . ? O22 S2 O21 115.7(8) . . ? O23 S2 O21 113.0(7) . . ? O22 S2 C2 103.6(6) . . ? O23 S2 C2 104.3(6) . . ? O21 S2 C2 103.3(5) . . ? F21 C2 F22 106.0(8) . . ? F21 C2 F23 107.2(8) . . ? F22 C2 F23 104.2(9) . . ? F21 C2 S2 112.5(7) . . ? F22 C2 S2 113.1(7) . . ? F23 C2 S2 113.2(8) . . ? O32 S3 O33 116.2(8) . . ? O32 S3 O31 113.7(7) . . ? O33 S3 O31 114.5(6) . . ? O32 S3 C3 103.7(6) . . ? O33 S3 C3 103.5(6) . . ? O31 S3 C3 103.0(6) . . ? F31 C3 F32 107.3(9) . . ? F31 C3 F33 106.5(9) . . ? F32 C3 F33 107.0(9) . . ? F31 C3 S3 112.4(8) . . ? F32 C3 S3 111.2(8) . . ? F33 C3 S3 112.0(8) . . ? O43 S4 O42 117.9(8) . . ? O43 S4 O41 113.5(8) . . ? O42 S4 O41 114.0(8) . . ? O43 S4 C4 103.8(6) . . ? O42 S4 C4 103.5(6) . . ? O41 S4 C4 101.3(6) . . ? F41 C4 F43 104.9(9) . . ? F41 C4 F42 106.8(9) . . ? F43 C4 F42 105.7(9) . . ? F41 C4 S4 113.1(8) . . ? F43 C4 S4 112.4(8) . . ? F42 C4 S4 113.2(8) . . ? O53 S5 O52 114.0(7) . . ? O53 S5 O51 115.0(7) . . ? O52 S5 O51 115.2(7) . . ? O53 S5 C5 104.2(6) . . ? O52 S5 C5 103.5(6) . . ? O51 S5 C5 102.7(5) . . ? F51 C5 F52 106.1(9) . . ? F51 C5 F53 106.5(9) . . ? F52 C5 F53 107.4(10) . . ? F51 C5 S5 112.3(8) . . ? F52 C5 S5 113.1(8) . . ? F53 C5 S5 111.1(8) . . ? O61 S6 O62 118.2(8) . . ? O61 S6 O63 114.4(8) . . ? O62 S6 O63 112.8(8) . . ? O61 S6 C6 104.2(7) . . ? O62 S6 C6 103.4(7) . . ? O63 S6 C6 101.0(7) . . ? F61 C6 F62 110.6(10) . . ? F61 C6 F63 109.5(10) . . ? F62 C6 F63 106.0(10) . . ? F61 C6 S6 107.3(8) . . ? F62 C6 S6 111.2(8) . . ? F63 C6 S6 112.2(9) . . ? O71 S7 O73 115.2(9) . . ? O71 S7 O72 115.9(9) . . ? O73 S7 O72 114.0(9) . . ? O71 S7 C7 103.0(7) . . ? O73 S7 C7 102.2(8) . . ? O72 S7 C7 103.9(8) . . ? F73 C7 F72 107.7(11) . . ? F73 C7 F71 109.3(11) . . ? F72 C7 F71 107.8(10) . . ? F73 C7 S7 110.2(9) . . ? F72 C7 S7 110.9(9) . . ? F71 C7 S7 110.8(9) . . ? O81 S8 O82 115.9(9) . . ? O81 S8 O83 113.8(9) . . ? O82 S8 O83 113.4(9) . . ? O81 S8 C8 106.0(7) . . ? O82 S8 C8 104.6(8) . . ? O83 S8 C8 101.3(8) . . ? F82 C8 F83 108.9(10) . . ? F82 C8 F81 105.5(10) . . ? F83 C8 F81 104.9(10) . . ? F82 C8 S8 113.2(9) . . ? F83 C8 S8 113.7(9) . . ? F81 C8 S8 110.0(9) . . ? O11L C11L C13L 122.2(12) . . ? O11L C11L C12L 120.0(12) . . ? C13L C11L C12L 117.7(12) . . ? C11L C12L H12M 109.5 . . ? C11L C12L H12N 109.5 . . ? H12M C12L H12N 109.5 . . ? C11L C12L H12O 109.5 . . ? H12M C12L H12O 109.5 . . ? H12N C12L H12O 109.5 . . ? C11L C13L H13A 109.5 . . ? C11L C13L H13B 109.5 . . ? H13A C13L H13B 109.5 . . ? C11L C13L H13C 109.5 . . ? H13A C13L H13C 109.5 . . ? H13B C13L H13C 109.5 . . ? O21L C21L C23L 122.3(12) . . ? O21L C21L C22L 120.0(12) . . ? C23L C21L C22L 117.7(13) . . ? C21L C22L H22M 109.5 . . ? C21L C22L H22N 109.5 . . ? H22M C22L H22N 109.5 . . ? C21L C22L H22O 109.5 . . ? H22M C22L H22O 109.5 . . ? H22N C22L H22O 109.5 . . ? C21L C23L H23A 109.5 . . ? C21L C23L H23B 109.5 . . ? H23A C23L H23B 109.5 . . ? C21L C23L H23C 109.5 . . ? H23A C23L H23C 109.5 . . ? H23B C23L H23C 109.5 . . ? O31L C31L C32L 120.8(12) . . ? O31L C31L C33L 121.2(12) . . ? C32L C31L C33L 118.0(13) . . ? C31L C32L H32M 109.5 . . ? C31L C32L H32N 109.5 . . ? H32M C32L H32N 109.5 . . ? C31L C32L H32O 109.5 . . ? H32M C32L H32O 109.5 . . ? H32N C32L H32O 109.5 . . ? C31L C33L H33A 109.5 . . ? C31L C33L H33B 109.5 . . ? H33A C33L H33B 109.5 . . ? C31L C33L H33C 109.5 . . ? H33A C33L H33C 109.5 . . ? H33B C33L H33C 109.5 . . ? O41L C41L C42L 121.5(13) . . ? O41L C41L C43L 121.8(13) . . ? C42L C41L C43L 116.7(13) . . ? C41L C42L H42M 109.5 . . ? C41L C42L H42N 109.5 . . ? H42M C42L H42N 109.5 . . ? C41L C42L H42O 109.5 . . ? H42M C42L H42O 109.5 . . ? H42N C42L H42O 109.5 . . ? C41L C43L H43A 109.5 . . ? C41L C43L H43B 109.5 . . ? H43A C43L H43B 109.5 . . ? C41L C43L H43C 109.5 . . ? H43A C43L H43C 109.5 . . ? H43B C43L H43C 109.5 . . ? O51L C51L C53L 122.1(13) . . ? O51L C51L C52L 121.0(13) . . ? C53L C51L C52L 116.9(14) . . ? C51L C52L H52A 109.5 . . ? C51L C52L H52B 109.5 . . ? H52A C52L H52B 109.5 . . ? C51L C52L H52C 109.5 . . ? H52A C52L H52C 109.5 . . ? H52B C52L H52C 109.5 . . ? C51L C53L H53A 109.5 . . ? C51L C53L H53B 109.5 . . ? H53A C53L H53B 109.5 . . ? C51L C53L H53C 109.5 . . ? H53A C53L H53C 109.5 . . ? H53B C53L H53C 109.5 . . ? O61L C61L C62L 121.9(13) . . ? O61L C61L C63L 120.8(13) . . ? C62L C61L C63L 117.3(13) . . ? C61L C62L H62A 109.5 . . ? C61L C62L H62B 109.5 . . ? H62A C62L H62B 109.5 . . ? C61L C62L H62C 109.5 . . ? H62A C62L H62C 109.5 . . ? H62B C62L H62C 109.5 . . ? C61L C63L H63A 109.5 . . ? C61L C63L H63B 109.5 . . ? H63A C63L H63B 109.5 . . ? C61L C63L H63C 109.5 . . ? H63A C63L H63C 109.5 . . ? H63B C63L H63C 109.5 . . ? O71L C71L C73L 120.7(14) . . ? O71L C71L C72L 121.6(14) . . ? C73L C71L C72L 117.7(14) . . ? C71L C72L H72A 109.5 . . ? C71L C72L H72B 109.5 . . ? H72A C72L H72B 109.5 . . ? C71L C72L H72C 109.5 . . ? H72A C72L H72C 109.5 . . ? H72B C72L H72C 109.5 . . ? C71L C73L H73A 109.5 . . ? C71L C73L H73B 109.5 . . ? H73A C73L H73B 109.5 . . ? C71L C73L H73C 109.5 . . ? H73A C73L H73C 109.5 . . ? H73B C73L H73C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N410 Pt1 P101 C126 32.3(5) . . . . ? N101 Pt1 P101 C126 41(6) . . . . ? P102 Pt1 P101 C126 -148.9(4) . . . . ? N410 Pt1 P101 C132 -90.6(6) . . . . ? N101 Pt1 P101 C132 -82(6) . . . . ? P102 Pt1 P101 C132 88.2(5) . . . . ? N410 Pt1 P101 C123 153.7(7) . . . . ? N101 Pt1 P101 C123 163(6) . . . . ? P102 Pt1 P101 C123 -27.5(6) . . . . ? N410 Pt1 P102 C125 -171(5) . . . . ? N101 Pt1 P102 C125 -153.9(7) . . . . ? P101 Pt1 P102 C125 26.7(6) . . . . ? N410 Pt1 P102 C144 65(5) . . . . ? N101 Pt1 P102 C144 81.9(6) . . . . ? P101 Pt1 P102 C144 -97.4(5) . . . . ? N410 Pt1 P102 C138 -53(5) . . . . ? N101 Pt1 P102 C138 -35.4(5) . . . . ? P101 Pt1 P102 C138 145.2(4) . . . . ? N410 Pt1 N101 C106 85.3(12) . . . . ? P101 Pt1 N101 C106 76(6) . . . . ? P102 Pt1 N101 C106 -93.6(12) . . . . ? N410 Pt1 N101 C102 -96.2(12) . . . . ? P101 Pt1 N101 C102 -105(5) . . . . ? P102 Pt1 N101 C102 85.0(11) . . . . ? C106 N101 C102 C103 5(2) . . . . ? Pt1 N101 C102 C103 -173.1(11) . . . . ? N101 C102 C103 C104 -1(2) . . . . ? N101 C102 C103 C113 176.4(13) . . . . ? C102 C103 C104 C107 -176.8(14) . . . . ? C113 C103 C104 C107 6(2) . . . . ? C102 C103 C104 C105 -3(2) . . . . ? C113 C103 C104 C105 179.2(12) . . . . ? C107 C104 C105 C106 177.8(14) . . . . ? C103 C104 C105 C106 4(2) . . . . ? C102 N101 C106 C105 -5(2) . . . . ? Pt1 N101 C106 C105 173.8(12) . . . . ? C104 C105 C106 N101 0(2) . . . . ? C105 C104 C107 C112 50(2) . . . . ? C103 C104 C107 C112 -136.7(15) . . . . ? C105 C104 C107 C108 -123.8(16) . . . . ? C103 C104 C107 C108 49(2) . . . . ? C112 C107 C108 C109 2(2) . . . . ? C104 C107 C108 C109 176.3(15) . . . . ? C107 C108 C109 N110 -2(2) . . . . ? C108 C109 N110 C111 0(2) . . . . ? C108 C109 N110 Pt2 -178.8(13) . . . . ? C109 N110 C111 C112 2(2) . . . . ? Pt2 N110 C111 C112 -179.9(11) . . . . ? C104 C107 C112 C111 -174.7(14) . . . . ? C108 C107 C112 C111 -1(2) . . . . ? C104 C107 C112 C118 10(2) . . . . ? C108 C107 C112 C118 -175.4(13) . . . . ? N110 C111 C112 C107 -1(2) . . . . ? N110 C111 C112 C118 173.8(14) . . . . ? C102 C103 C113 O113 -129.3(16) . . . . ? C104 C103 C113 O113 48(2) . . . . ? C102 C103 C113 N113 48.1(19) . . . . ? C104 C103 C113 N113 -134.4(13) . . . . ? O113 C113 N113 C114 -2(2) . . . . ? C103 C113 N113 C114 -179.7(11) . . . . ? C113 N113 C114 C116 -52.9(16) . . . . ? C113 N113 C114 C115 76.8(16) . . . . ? N113 C114 C116 O116 -37(2) . . . . ? C115 C114 C116 O116 -165.9(19) . . . . ? N113 C114 C116 O117 146.8(13) . . . . ? C115 C114 C116 O117 18(2) . . . . ? O116 C116 O117 C117 3(3) . . . . ? C114 C116 O117 C117 179.0(16) . . . . ? C107 C112 C118 O118 38(2) . . . . ? C111 C112 C118 O118 -137.4(17) . . . . ? C107 C112 C118 N118 -133.2(17) . . . . ? C111 C112 C118 N118 52(2) . . . . ? O118 C118 N118 C119 7(3) . . . . ? C112 C118 N118 C119 177.5(14) . . . . ? C118 N118 C119 C121 132.5(18) . . . . ? C118 N118 C119 C120 -99(2) . . . . ? N118 C119 C121 O121 64(3) . . . . ? C120 C119 C121 O121 -62(3) . . . . ? N118 C119 C121 O122 -103(2) . . . . ? C120 C119 C121 O122 131(2) . . . . ? O121 C121 O122 C122 44(5) . . . . ? C119 C121 O122 C122 -149(3) . . . . ? C126 P101 C123 C124 176.8(10) . . . . ? C132 P101 C123 C124 -67.1(12) . . . . ? Pt1 P101 C123 C124 53.1(12) . . . . ? P101 C123 C124 C125 -76.9(13) . . . . ? C123 C124 C125 P102 75.5(13) . . . . ? C144 P102 C125 C124 76.7(13) . . . . ? C138 P102 C125 C124 -175.0(11) . . . . ? Pt1 P102 C125 C124 -52.0(13) . . . . ? C132 P101 C126 C127 -153.2(7) . . . . ? C123 P101 C126 C127 -42.5(9) . . . . ? Pt1 P101 C126 C127 83.9(6) . . . . ? C132 P101 C126 C131 28.2(9) . . . . ? C123 P101 C126 C131 138.9(8) . . . . ? Pt1 P101 C126 C131 -94.7(7) . . . . ? C131 C126 C127 C128 0.0 . . . . ? P101 C126 C127 C128 -178.6(9) . . . . ? C126 C127 C128 C129 0.0 . . . . ? C127 C128 C129 C130 0.0 . . . . ? C128 C129 C130 C131 0.0 . . . . ? C129 C130 C131 C126 0.0 . . . . ? C127 C126 C131 C130 0.0 . . . . ? P101 C126 C131 C130 178.5(9) . . . . ? C126 P101 C132 C133 57.9(9) . . . . ? C123 P101 C132 C133 -55.5(9) . . . . ? Pt1 P101 C132 C133 -178.9(6) . . . . ? C126 P101 C132 C137 -122.6(8) . . . . ? C123 P101 C132 C137 124.0(9) . . . . ? Pt1 P101 C132 C137 0.6(8) . . . . ? C137 C132 C133 C134 0.0 . . . . ? P101 C132 C133 C134 179.5(9) . . . . ? C132 C133 C134 C135 0.0 . . . . ? C133 C134 C135 C136 0.0 . . . . ? C134 C135 C136 C137 0.0 . . . . ? C135 C136 C137 C132 0.0 . . . . ? C133 C132 C137 C136 0.0 . . . . ? P101 C132 C137 C136 -179.5(10) . . . . ? C125 P102 C138 C139 48.3(9) . . . . ? C144 P102 C138 C139 157.7(7) . . . . ? Pt1 P102 C138 C139 -78.8(7) . . . . ? C125 P102 C138 C143 -135.7(8) . . . . ? C144 P102 C138 C143 -26.3(8) . . . . ? Pt1 P102 C138 C143 97.3(6) . . . . ? C143 C138 C139 C140 0.0 . . . . ? P102 C138 C139 C140 176.1(9) . . . . ? C138 C139 C140 C141 0.0 . . . . ? C139 C140 C141 C142 0.0 . . . . ? C140 C141 C142 C143 0.0 . . . . ? C141 C142 C143 C138 0.0 . . . . ? C139 C138 C143 C142 0.0 . . . . ? P102 C138 C143 C142 -176.0(9) . . . . ? C125 P102 C144 C145 -135.9(9) . . . . ? C138 P102 C144 C145 116.5(9) . . . . ? Pt1 P102 C144 C145 -5.3(10) . . . . ? C125 P102 C144 C149 43.2(10) . . . . ? C138 P102 C144 C149 -64.5(9) . . . . ? Pt1 P102 C144 C149 173.8(6) . . . . ? C149 C144 C145 C146 0.0 . . . . ? P102 C144 C145 C146 179.0(10) . . . . ? C144 C145 C146 C147 0.0 . . . . ? C145 C146 C147 C148 0.0 . . . . ? C146 C147 C148 C149 0.0 . . . . ? C147 C148 C149 C144 0.0 . . . . ? C145 C144 C149 C148 0.0 . . . . ? P102 C144 C149 C148 -179.1(10) . . . . ? C111 N110 Pt2 N201 -89.7(12) . . . . ? C109 N110 Pt2 N201 88.7(11) . . . . ? C111 N110 Pt2 P201 -146(23) . . . . ? C109 N110 Pt2 P201 32(25) . . . . ? C111 N110 Pt2 P202 88.8(12) . . . . ? C109 N110 Pt2 P202 -92.8(10) . . . . ? N110 Pt2 P201 C226 80(24) . . . . ? N201 Pt2 P201 C226 23.5(5) . . . . ? P202 Pt2 P201 C226 -155.0(4) . . . . ? N110 Pt2 P201 C232 -41(24) . . . . ? N201 Pt2 P201 C232 -96.9(5) . . . . ? P202 Pt2 P201 C232 84.6(4) . . . . ? N110 Pt2 P201 C223 -162(24) . . . . ? N201 Pt2 P201 C223 142.0(6) . . . . ? P202 Pt2 P201 C223 -36.5(6) . . . . ? N110 Pt2 P202 C244 92.5(6) . . . . ? N201 Pt2 P202 C244 117(5) . . . . ? P201 Pt2 P202 C244 -86.7(6) . . . . ? N110 Pt2 P202 C225 -144.7(8) . . . . ? N201 Pt2 P202 C225 -120(5) . . . . ? P201 Pt2 P202 C225 36.0(7) . . . . ? N110 Pt2 P202 C238 -27.6(5) . . . . ? N201 Pt2 P202 C238 -3(5) . . . . ? P201 Pt2 P202 C238 153.1(4) . . . . ? N110 Pt2 N201 C206 -87.4(10) . . . . ? P201 Pt2 N201 C206 91.9(10) . . . . ? P202 Pt2 N201 C206 -112(5) . . . . ? N110 Pt2 N201 C202 89.9(10) . . . . ? P201 Pt2 N201 C202 -90.9(9) . . . . ? P202 Pt2 N201 C202 66(5) . . . . ? C206 N201 C202 C203 -3(2) . . . . ? Pt2 N201 C202 C203 179.4(11) . . . . ? N201 C202 C203 C204 3(2) . . . . ? N201 C202 C203 C213 -175.0(13) . . . . ? C202 C203 C204 C205 -5(2) . . . . ? C213 C203 C204 C205 173.5(14) . . . . ? C202 C203 C204 C207 174.2(13) . . . . ? C213 C203 C204 C207 -7(2) . . . . ? C203 C204 C205 C206 6(2) . . . . ? C207 C204 C205 C206 -173.2(12) . . . . ? C202 N201 C206 C205 5(2) . . . . ? Pt2 N201 C206 C205 -178.4(10) . . . . ? C204 C205 C206 N201 -6(2) . . . . ? C205 C204 C207 C208 127.6(15) . . . . ? C203 C204 C207 C208 -52(2) . . . . ? C205 C204 C207 C212 -42(2) . . . . ? C203 C204 C207 C212 138.8(15) . . . . ? C212 C207 C208 C209 -4(2) . . . . ? C204 C207 C208 C209 -174.2(13) . . . . ? C207 C208 C209 N210 5(2) . . . . ? C208 C209 N210 C211 -4(2) . . . . ? C208 C209 N210 Pt3 -179.3(11) . . . . ? C209 N210 C211 C212 3(2) . . . . ? Pt3 N210 C211 C212 177.6(11) . . . . ? N210 C211 C212 C207 -2(2) . . . . ? N210 C211 C212 C218 -178.4(13) . . . . ? C208 C207 C212 C211 3(2) . . . . ? C204 C207 C212 C211 172.2(13) . . . . ? C208 C207 C212 C218 179.2(13) . . . . ? C204 C207 C212 C218 -11(2) . . . . ? C202 C203 C213 O213 118(2) . . . . ? C204 C203 C213 O213 -60(3) . . . . ? C202 C203 C213 N213 -55(3) . . . . ? C204 C203 C213 N213 127(2) . . . . ? O213 C213 N213 C214 -3(3) . . . . ? C203 C213 N213 C214 169.8(17) . . . . ? C213 N213 C214 C216 67(3) . . . . ? C213 N213 C214 C215 -167(2) . . . . ? N213 C214 C216 O216 13(3) . . . . ? C215 C214 C216 O216 -112(3) . . . . ? N213 C214 C216 O217 -153(2) . . . . ? C215 C214 C216 O217 82(2) . . . . ? O216 C216 O217 C217 10(4) . . . . ? C214 C216 O217 C217 176(2) . . . . ? C211 C212 C218 O218 118.8(16) . . . . ? C207 C212 C218 O218 -58(2) . . . . ? C211 C212 C218 N218 -58.3(18) . . . . ? C207 C212 C218 N218 125.1(15) . . . . ? O218 C218 N218 C219 6(2) . . . . ? C212 C218 N218 C219 -177.2(12) . . . . ? C218 N218 C219 C221 60.1(17) . . . . ? C218 N218 C219 C220 -177.7(15) . . . . ? N218 C219 C221 O221 35(2) . . . . ? C220 C219 C221 O221 -86.9(19) . . . . ? N218 C219 C221 O222 -157.8(12) . . . . ? C220 C219 C221 O222 80.2(15) . . . . ? O221 C221 O222 C222 -9(2) . . . . ? C219 C221 O222 C222 -176.7(13) . . . . ? C226 P201 C223 C224 -179.0(12) . . . . ? C232 P201 C223 C224 -65.0(13) . . . . ? Pt2 P201 C223 C224 59.4(13) . . . . ? P201 C223 C224 C225 -74.4(17) . . . . ? C223 C224 C225 P202 71.6(18) . . . . ? C244 P202 C225 C224 70.9(15) . . . . ? C238 P202 C225 C224 -176.1(12) . . . . ? Pt2 P202 C225 C224 -55.0(15) . . . . ? C232 P201 C226 C227 26.4(9) . . . . ? C223 P201 C226 C227 139.1(8) . . . . ? Pt2 P201 C226 C227 -96.5(7) . . . . ? C232 P201 C226 C231 -158.5(7) . . . . ? C223 P201 C226 C231 -45.8(9) . . . . ? Pt2 P201 C226 C231 78.6(7) . . . . ? C231 C226 C227 C228 0.0 . . . . ? P201 C226 C227 C228 175.0(9) . . . . ? C226 C227 C228 C229 0.0 . . . . ? C227 C228 C229 C230 0.0 . . . . ? C228 C229 C230 C231 0.0 . . . . ? C229 C230 C231 C226 0.0 . . . . ? C227 C226 C231 C230 0.0 . . . . ? P201 C226 C231 C230 -175.2(9) . . . . ? C226 P201 C232 C233 -93.2(7) . . . . ? C223 P201 C232 C233 154.8(8) . . . . ? Pt2 P201 C232 C233 28.7(7) . . . . ? C226 P201 C232 C237 87.2(8) . . . . ? C223 P201 C232 C237 -24.9(9) . . . . ? Pt2 P201 C232 C237 -150.9(6) . . . . ? C237 C232 C233 C234 0.0 . . . . ? P201 C232 C233 C234 -179.7(8) . . . . ? C232 C233 C234 C235 0.0 . . . . ? C233 C234 C235 C236 0.0 . . . . ? C234 C235 C236 C237 0.0 . . . . ? C235 C236 C237 C232 0.0 . . . . ? C233 C232 C237 C236 0.0 . . . . ? P201 C232 C237 C236 179.7(8) . . . . ? C244 P202 C238 C239 -26.0(8) . . . . ? C225 P202 C238 C239 -137.8(9) . . . . ? Pt2 P202 C238 C239 96.7(6) . . . . ? C244 P202 C238 C243 153.6(7) . . . . ? C225 P202 C238 C243 41.8(9) . . . . ? Pt2 P202 C238 C243 -83.7(6) . . . . ? C243 C238 C239 C240 0.0 . . . . ? P202 C238 C239 C240 179.6(8) . . . . ? C238 C239 C240 C241 0.0 . . . . ? C239 C240 C241 C242 0.0 . . . . ? C240 C241 C242 C243 0.0 . . . . ? C241 C242 C243 C238 0.0 . . . . ? C239 C238 C243 C242 0.0 . . . . ? P202 C238 C243 C242 -179.6(8) . . . . ? C225 P202 C244 C245 -133.0(10) . . . . ? C238 P202 C244 C245 117.3(8) . . . . ? Pt2 P202 C244 C245 -4.3(9) . . . . ? C225 P202 C244 C249 43.4(11) . . . . ? C238 P202 C244 C249 -66.3(10) . . . . ? Pt2 P202 C244 C249 172.1(7) . . . . ? C249 C244 C245 C246 0.0 . . . . ? P202 C244 C245 C246 176.4(11) . . . . ? C244 C245 C246 C247 0.0 . . . . ? C245 C246 C247 C248 0.0 . . . . ? C246 C247 C248 C249 0.0 . . . . ? C247 C248 C249 C244 0.0 . . . . ? C245 C244 C249 C248 0.0 . . . . ? P202 C244 C249 C248 -176.4(11) . . . . ? C209 N210 Pt3 N301 -91.4(12) . . . . ? C211 N210 Pt3 N301 93.3(12) . . . . ? C209 N210 Pt3 P301 88.0(11) . . . . ? C211 N210 Pt3 P301 -87.3(11) . . . . ? C209 N210 Pt3 P302 -95(3) . . . . ? C211 N210 Pt3 P302 89(3) . . . . ? N210 Pt3 P301 C326 29.4(5) . . . . ? N301 Pt3 P301 C326 65(20) . . . . ? P302 Pt3 P301 C326 -150.2(4) . . . . ? N210 Pt3 P301 C332 -92.1(6) . . . . ? N301 Pt3 P301 C332 -57(20) . . . . ? P302 Pt3 P301 C332 88.3(5) . . . . ? N210 Pt3 P301 C323 150.4(8) . . . . ? N301 Pt3 P301 C323 -174(71) . . . . ? P302 Pt3 P301 C323 -29.2(7) . . . . ? N210 Pt3 P302 C338 -32(3) . . . . ? N301 Pt3 P302 C338 -36.0(5) . . . . ? P301 Pt3 P302 C338 144.5(5) . . . . ? N210 Pt3 P302 C325 -151(3) . . . . ? N301 Pt3 P302 C325 -154.9(8) . . . . ? P301 Pt3 P302 C325 25.7(7) . . . . ? N210 Pt3 P302 C344 83(3) . . . . ? N301 Pt3 P302 C344 79.5(6) . . . . ? P301 Pt3 P302 C344 -100.0(5) . . . . ? N210 Pt3 N301 C302 -92.7(11) . . . . ? P301 Pt3 N301 C302 -128(20) . . . . ? P302 Pt3 N301 C302 86.8(10) . . . . ? N210 Pt3 N301 C306 89.3(12) . . . . ? P301 Pt3 N301 C306 54(21) . . . . ? P302 Pt3 N301 C306 -91.2(11) . . . . ? C306 N301 C302 C303 6(2) . . . . ? Pt3 N301 C302 C303 -172.5(10) . . . . ? N301 C302 C303 C304 -1(2) . . . . ? N301 C302 C303 C313 175.6(13) . . . . ? C302 C303 C304 C305 -6(2) . . . . ? C313 C303 C304 C305 177.9(14) . . . . ? C302 C303 C304 C307 -178.2(14) . . . . ? C313 C303 C304 C307 6(2) . . . . ? C303 C304 C305 C306 8(2) . . . . ? C307 C304 C305 C306 -179.7(16) . . . . ? C304 C305 C306 N301 -3(3) . . . . ? C302 N301 C306 C305 -4(2) . . . . ? Pt3 N301 C306 C305 174.2(12) . . . . ? C305 C304 C307 C308 -120.6(18) . . . . ? C303 C304 C307 C308 51(2) . . . . ? C305 C304 C307 C312 51(2) . . . . ? C303 C304 C307 C312 -136.7(16) . . . . ? C312 C307 C308 C309 5(2) . . . . ? C304 C307 C308 C309 176.9(15) . . . . ? C307 C308 C309 N310 -5(2) . . . . ? C308 C309 N310 C311 4(2) . . . . ? C308 C309 N310 Pt4 -177.3(11) . . . . ? C309 N310 C311 C312 -5(3) . . . . ? Pt4 N310 C311 C312 176.9(14) . . . . ? N310 C311 C312 C307 5(3) . . . . ? N310 C311 C312 C318 -178.3(17) . . . . ? C308 C307 C312 C311 -4(2) . . . . ? C304 C307 C312 C311 -176.7(15) . . . . ? C308 C307 C312 C318 178.9(17) . . . . ? C304 C307 C312 C318 7(3) . . . . ? C304 C303 C313 O313 46(3) . . . . ? C302 C303 C313 O313 -130.3(18) . . . . ? C304 C303 C313 N313 -135.6(17) . . . . ? C302 C303 C313 N313 48(2) . . . . ? O313 C313 N313 C314 11(3) . . . . ? C303 C313 N313 C314 -167.3(14) . . . . ? C313 N313 C314 C316 149(2) . . . . ? C313 N313 C314 C315 -79(2) . . . . ? N313 C314 C316 O316 8(4) . . . . ? C315 C314 C316 O316 -119(3) . . . . ? N313 C314 C316 O317 -168(2) . . . . ? C315 C314 C316 O317 64(3) . . . . ? O316 C316 O317 C317 5(4) . . . . ? C314 C316 O317 C317 -178(2) . . . . ? C311 C312 C318 O318 -136(3) . . . . ? C307 C312 C318 O318 41(4) . . . . ? C311 C312 C318 N318 65(4) . . . . ? C307 C312 C318 N318 -119(3) . . . . ? O318 C318 N318 C319 17(5) . . . . ? C312 C318 N318 C319 176(2) . . . . ? C318 N318 C319 C321 -45(3) . . . . ? C318 N318 C319 C320 83(3) . . . . ? N318 C319 C321 O321 145(3) . . . . ? C320 C319 C321 O321 18(4) . . . . ? N318 C319 C321 O322 -70(3) . . . . ? C320 C319 C321 O322 163(3) . . . . ? O321 C321 O322 C322 130(4) . . . . ? C319 C321 O322 C322 -17(4) . . . . ? C326 P301 C323 C324 177.8(12) . . . . ? C332 P301 C323 C324 -67.1(14) . . . . ? Pt3 P301 C323 C324 55.7(14) . . . . ? P301 C323 C324 C325 -75.2(18) . . . . ? C323 C324 C325 P302 70.3(19) . . . . ? C338 P302 C325 C324 -170.4(13) . . . . ? C344 P302 C325 C324 82.4(15) . . . . ? Pt3 P302 C325 C324 -46.9(16) . . . . ? C332 P301 C326 C327 -156.2(7) . . . . ? C323 P301 C326 C327 -45.7(10) . . . . ? Pt3 P301 C326 C327 80.6(7) . . . . ? C332 P301 C326 C331 28.0(9) . . . . ? C323 P301 C326 C331 138.4(9) . . . . ? Pt3 P301 C326 C331 -95.2(7) . . . . ? C331 C326 C327 C328 0.0 . . . . ? P301 C326 C327 C328 -175.8(9) . . . . ? C326 C327 C328 C329 0.0 . . . . ? C327 C328 C329 C330 0.0 . . . . ? C328 C329 C330 C331 0.0 . . . . ? C329 C330 C331 C326 0.0 . . . . ? C327 C326 C331 C330 0.0 . . . . ? P301 C326 C331 C330 175.8(9) . . . . ? C326 P301 C332 C333 -110.7(8) . . . . ? C323 P301 C332 C333 135.9(9) . . . . ? Pt3 P301 C332 C333 10.6(8) . . . . ? C326 P301 C332 C337 70.6(8) . . . . ? C323 P301 C332 C337 -42.8(9) . . . . ? Pt3 P301 C332 C337 -168.1(6) . . . . ? C337 C332 C333 C334 0.0 . . . . ? P301 C332 C333 C334 -178.7(9) . . . . ? C332 C333 C334 C335 0.0 . . . . ? C333 C334 C335 C336 0.0 . . . . ? C334 C335 C336 C337 0.0 . . . . ? C335 C336 C337 C332 0.0 . . . . ? C333 C332 C337 C336 0.0 . . . . ? P301 C332 C337 C336 178.8(9) . . . . ? C325 P302 C338 C339 49.4(9) . . . . ? C344 P302 C338 C339 160.3(7) . . . . ? Pt3 P302 C338 C339 -76.9(7) . . . . ? C325 P302 C338 C343 -136.1(9) . . . . ? C344 P302 C338 C343 -25.2(9) . . . . ? Pt3 P302 C338 C343 97.7(7) . . . . ? C343 C338 C339 C340 0.0 . . . . ? P302 C338 C339 C340 174.8(9) . . . . ? C338 C339 C340 C341 0.0 . . . . ? C339 C340 C341 C342 0.0 . . . . ? C340 C341 C342 C343 0.0 . . . . ? C341 C342 C343 C338 0.0 . . . . ? C339 C338 C343 C342 0.0 . . . . ? P302 C338 C343 C342 -174.4(10) . . . . ? C338 P302 C344 C345 119.0(9) . . . . ? C325 P302 C344 C345 -132.8(10) . . . . ? Pt3 P302 C344 C345 -2.3(10) . . . . ? C338 P302 C344 C349 -54.2(9) . . . . ? C325 P302 C344 C349 54.0(11) . . . . ? Pt3 P302 C344 C349 -175.5(7) . . . . ? C349 C344 C345 C346 0.0 . . . . ? P302 C344 C345 C346 -173.2(11) . . . . ? C344 C345 C346 C347 0.0 . . . . ? C345 C346 C347 C348 0.0 . . . . ? C346 C347 C348 C349 0.0 . . . . ? C347 C348 C349 C344 0.0 . . . . ? C345 C344 C349 C348 0.0 . . . . ? P302 C344 C349 C348 173.2(11) . . . . ? C309 N310 Pt4 N401 86.7(12) . . . . ? C311 N310 Pt4 N401 -95.0(12) . . . . ? C309 N310 Pt4 P401 119(4) . . . . ? C311 N310 Pt4 P401 -62(4) . . . . ? C309 N310 Pt4 P402 -90.1(12) . . . . ? C311 N310 Pt4 P402 88.3(12) . . . . ? N310 Pt4 P401 C426 -5(4) . . . . ? N401 Pt4 P401 C426 27.7(5) . . . . ? P402 Pt4 P401 C426 -155.4(5) . . . . ? N310 Pt4 P401 C432 -123(4) . . . . ? N401 Pt4 P401 C432 -90.3(6) . . . . ? P402 Pt4 P401 C432 86.6(5) . . . . ? N310 Pt4 P401 C423 115(4) . . . . ? N401 Pt4 P401 C423 147.8(7) . . . . ? P402 Pt4 P401 C423 -35.3(7) . . . . ? N310 Pt4 P402 C425 -140.0(8) . . . . ? N401 Pt4 P402 C425 173(4) . . . . ? P401 Pt4 P402 C425 37.3(7) . . . . ? N310 Pt4 P402 C444 95.3(6) . . . . ? N401 Pt4 P402 C444 48(4) . . . . ? P401 Pt4 P402 C444 -87.4(5) . . . . ? N310 Pt4 P402 C438 -21.7(5) . . . . ? N401 Pt4 P402 C438 -69(4) . . . . ? P401 Pt4 P402 C438 155.6(4) . . . . ? N310 Pt4 N401 C406 -93.4(11) . . . . ? P401 Pt4 N401 C406 89.6(11) . . . . ? P402 Pt4 N401 C406 -46(5) . . . . ? N310 Pt4 N401 C402 93.0(12) . . . . ? P401 Pt4 N401 C402 -84.0(11) . . . . ? P402 Pt4 N401 C402 141(4) . . . . ? C406 N401 C402 C403 4(2) . . . . ? Pt4 N401 C402 C403 177.9(13) . . . . ? N401 C402 C403 C413 -176.7(16) . . . . ? N401 C402 C403 C404 1(2) . . . . ? C402 C403 C404 C405 -3(2) . . . . ? C413 C403 C404 C405 175.0(16) . . . . ? C402 C403 C404 C407 172.1(15) . . . . ? C413 C403 C404 C407 -10(2) . . . . ? C403 C404 C405 C406 -1(2) . . . . ? C407 C404 C405 C406 -175.2(15) . . . . ? C402 N401 C406 C405 -8(2) . . . . ? Pt4 N401 C406 C405 178.7(10) . . . . ? C404 C405 C406 N401 6(2) . . . . ? C405 C404 C407 C412 -50(2) . . . . ? C403 C404 C407 C412 135.6(16) . . . . ? C405 C404 C407 C408 124.8(18) . . . . ? C403 C404 C407 C408 -50(2) . . . . ? C412 C407 C408 C409 0(2) . . . . ? C404 C407 C408 C409 -175.1(15) . . . . ? C407 C408 C409 N410 -3(2) . . . . ? C408 C409 N410 C411 5(2) . . . . ? C408 C409 N410 Pt1 -175.5(12) . . . . ? N101 Pt1 N410 C409 -83.3(12) . . . . ? P101 Pt1 N410 C409 96.1(11) . . . . ? P102 Pt1 N410 C409 -66(6) . . . . ? N101 Pt1 N410 C411 96.2(11) . . . . ? P101 Pt1 N410 C411 -84.4(11) . . . . ? P102 Pt1 N410 C411 114(5) . . . . ? C409 N410 C411 C412 -4(2) . . . . ? Pt1 N410 C411 C412 176.1(11) . . . . ? C408 C407 C412 C411 1(2) . . . . ? C404 C407 C412 C411 175.7(14) . . . . ? C408 C407 C412 C418 176.2(14) . . . . ? C404 C407 C412 C418 -9(2) . . . . ? N410 C411 C412 C407 1(2) . . . . ? N410 C411 C412 C418 -174.3(12) . . . . ? C402 C403 C413 O413 135(2) . . . . ? C404 C403 C413 O413 -42(3) . . . . ? C402 C403 C413 N413 -27(3) . . . . ? C404 C403 C413 N413 155.7(19) . . . . ? O413 C413 N413 C414 4(3) . . . . ? C403 C413 N413 C414 167.3(17) . . . . ? C413 N413 C414 C416 56(3) . . . . ? C413 N413 C414 C415 -177(2) . . . . ? N413 C414 C416 O416 -150(3) . . . . ? C415 C414 C416 O416 83(3) . . . . ? N413 C414 C416 O417 24(3) . . . . ? C415 C414 C416 O417 -102(3) . . . . ? O416 C416 O417 C417 3(5) . . . . ? C414 C416 O417 C417 -172(3) . . . . ? C407 C412 C418 O418 -47(2) . . . . ? C411 C412 C418 O418 128.7(15) . . . . ? C407 C412 C418 N418 135.1(16) . . . . ? C411 C412 C418 N418 -49.6(19) . . . . ? O418 C418 N418 C419 1(2) . . . . ? C412 C418 N418 C419 179.6(12) . . . . ? C418 N418 C419 C421 56.1(16) . . . . ? C418 N418 C419 C420 -178.7(13) . . . . ? N418 C419 C421 O421 31(2) . . . . ? C420 C419 C421 O421 -92(2) . . . . ? N418 C419 C421 O422 -147.5(13) . . . . ? C420 C419 C421 O422 88.9(16) . . . . ? O421 C421 O422 C422 0(3) . . . . ? C419 C421 O422 C422 179.2(14) . . . . ? C426 P401 C423 C424 -178.6(13) . . . . ? C432 P401 C423 C424 -68.6(15) . . . . ? Pt4 P401 C423 C424 56.6(15) . . . . ? P401 C423 C424 C425 -71.6(19) . . . . ? C423 C424 C425 P402 71.6(19) . . . . ? C444 P402 C425 C424 69.1(15) . . . . ? C438 P402 C425 C424 178.7(12) . . . . ? Pt4 P402 C425 C424 -57.3(15) . . . . ? C432 P401 C426 C427 32.0(9) . . . . ? C423 P401 C426 C427 143.7(9) . . . . ? Pt4 P401 C426 C427 -90.7(8) . . . . ? C432 P401 C426 C431 -155.3(8) . . . . ? C423 P401 C426 C431 -43.6(10) . . . . ? Pt4 P401 C426 C431 81.9(7) . . . . ? C431 C426 C427 C428 0.0 . . . . ? P401 C426 C427 C428 172.5(10) . . . . ? C426 C427 C428 C429 0.0 . . . . ? C427 C428 C429 C430 0.0 . . . . ? C428 C429 C430 C431 0.0 . . . . ? C429 C430 C431 C426 0.0 . . . . ? C427 C426 C431 C430 0.0 . . . . ? P401 C426 C431 C430 -172.8(10) . . . . ? C426 P401 C432 C433 63.1(9) . . . . ? C423 P401 C432 C433 -47.2(10) . . . . ? Pt4 P401 C432 C433 -173.6(6) . . . . ? C426 P401 C432 C437 -118.9(8) . . . . ? C423 P401 C432 C437 130.8(9) . . . . ? Pt4 P401 C432 C437 4.4(9) . . . . ? C437 C432 C433 C434 0.0 . . . . ? P401 C432 C433 C434 178.0(10) . . . . ? C432 C433 C434 C435 0.0 . . . . ? C433 C434 C435 C436 0.0 . . . . ? C434 C435 C436 C437 0.0 . . . . ? C435 C436 C437 C432 0.0 . . . . ? C433 C432 C437 C436 0.0 . . . . ? P401 C432 C437 C436 -178.1(10) . . . . ? C425 P402 C438 C439 -137.6(9) . . . . ? C444 P402 C438 C439 -24.5(8) . . . . ? Pt4 P402 C438 C439 97.2(7) . . . . ? C425 P402 C438 C443 46.2(9) . . . . ? C444 P402 C438 C443 159.3(7) . . . . ? Pt4 P402 C438 C443 -79.0(7) . . . . ? C443 C438 C439 C440 0.0 . . . . ? P402 C438 C439 C440 -176.2(8) . . . . ? C438 C439 C440 C441 0.0 . . . . ? C439 C440 C441 C442 0.0 . . . . ? C440 C441 C442 C443 0.0 . . . . ? C441 C442 C443 C438 0.0 . . . . ? C439 C438 C443 C442 0.0 . . . . ? P402 C438 C443 C442 176.2(8) . . . . ? C425 P402 C444 C445 -154.8(9) . . . . ? C438 P402 C444 C445 96.2(8) . . . . ? Pt4 P402 C444 C445 -26.4(9) . . . . ? C425 P402 C444 C449 27.5(11) . . . . ? C438 P402 C444 C449 -81.5(9) . . . . ? Pt4 P402 C444 C449 155.9(7) . . . . ? C449 C444 C445 C446 0.0 . . . . ? P402 C444 C445 C446 -177.7(10) . . . . ? C444 C445 C446 C447 0.0 . . . . ? C445 C446 C447 C448 0.0 . . . . ? C446 C447 C448 C449 0.0 . . . . ? C447 C448 C449 C444 0.0 . . . . ? C445 C444 C449 C448 0.0 . . . . ? P402 C444 C449 C448 177.6(10) . . . . ? O13 S1 C1 F13 -62.1(11) . . . . ? O12 S1 C1 F13 174.9(10) . . . . ? O11 S1 C1 F13 57.1(11) . . . . ? O13 S1 C1 F11 58.2(11) . . . . ? O12 S1 C1 F11 -64.7(11) . . . . ? O11 S1 C1 F11 177.5(11) . . . . ? O13 S1 C1 F12 178.0(11) . . . . ? O12 S1 C1 F12 55.1(11) . . . . ? O11 S1 C1 F12 -62.7(11) . . . . ? O22 S2 C2 F21 -177.7(10) . . . . ? O23 S2 C2 F21 61.6(10) . . . . ? O21 S2 C2 F21 -56.6(11) . . . . ? O22 S2 C2 F22 62.3(10) . . . . ? O23 S2 C2 F22 -58.4(10) . . . . ? O21 S2 C2 F22 -176.6(10) . . . . ? O22 S2 C2 F23 -56.0(10) . . . . ? O23 S2 C2 F23 -176.7(10) . . . . ? O21 S2 C2 F23 65.1(11) . . . . ? O32 S3 C3 F31 -59.0(11) . . . . ? O33 S3 C3 F31 179.3(10) . . . . ? O31 S3 C3 F31 59.7(10) . . . . ? O32 S3 C3 F32 61.3(11) . . . . ? O33 S3 C3 F32 -60.3(10) . . . . ? O31 S3 C3 F32 -179.9(10) . . . . ? O32 S3 C3 F33 -178.9(10) . . . . ? O33 S3 C3 F33 59.4(10) . . . . ? O31 S3 C3 F33 -60.1(10) . . . . ? O43 S4 C4 F41 61.1(11) . . . . ? O42 S4 C4 F41 -62.6(11) . . . . ? O41 S4 C4 F41 179.1(11) . . . . ? O43 S4 C4 F43 179.7(10) . . . . ? O42 S4 C4 F43 56.0(11) . . . . ? O41 S4 C4 F43 -62.4(11) . . . . ? O43 S4 C4 F42 -60.6(11) . . . . ? O42 S4 C4 F42 175.7(10) . . . . ? O41 S4 C4 F42 57.3(11) . . . . ? O53 S5 C5 F51 -55.5(11) . . . . ? O52 S5 C5 F51 64.0(11) . . . . ? O51 S5 C5 F51 -175.8(10) . . . . ? O53 S5 C5 F52 64.5(11) . . . . ? O52 S5 C5 F52 -176.0(11) . . . . ? O51 S5 C5 F52 -55.8(10) . . . . ? O53 S5 C5 F53 -174.7(11) . . . . ? O52 S5 C5 F53 -55.2(11) . . . . ? O51 S5 C5 F53 65.0(11) . . . . ? O61 S6 C6 F61 61.1(12) . . . . ? O62 S6 C6 F61 -63.1(11) . . . . ? O63 S6 C6 F61 180.0(11) . . . . ? O61 S6 C6 F62 -60.0(12) . . . . ? O62 S6 C6 F62 175.8(11) . . . . ? O63 S6 C6 F62 58.9(11) . . . . ? O61 S6 C6 F63 -178.5(11) . . . . ? O62 S6 C6 F63 57.2(12) . . . . ? O63 S6 C6 F63 -59.7(12) . . . . ? O71 S7 C7 F73 65.4(14) . . . . ? O73 S7 C7 F73 -174.8(14) . . . . ? O72 S7 C7 F73 -55.9(14) . . . . ? O71 S7 C7 F72 -53.7(14) . . . . ? O73 S7 C7 F72 66.1(14) . . . . ? O72 S7 C7 F72 -175.1(13) . . . . ? O71 S7 C7 F71 -173.5(14) . . . . ? O73 S7 C7 F71 -53.7(14) . . . . ? O72 S7 C7 F71 65.2(14) . . . . ? O81 S8 C8 F82 23.2(14) . . . . ? O82 S8 C8 F82 146.1(14) . . . . ? O83 S8 C8 F82 -95.9(14) . . . . ? O81 S8 C8 F83 -101.8(14) . . . . ? O82 S8 C8 F83 21.2(14) . . . . ? O83 S8 C8 F83 139.2(14) . . . . ? O81 S8 C8 F81 140.9(14) . . . . ? O82 S8 C8 F81 -96.2(14) . . . . ? O83 S8 C8 F81 21.9(14) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N113 H113 O11 0.88 2.16 3.002(17) 160.9 . N218 H218 O51 0.88 2.05 2.895(16) 161.4 . N313 H313 O51 0.88 2.11 2.971(18) 165.8 . N413 H413 O41 0.88 2.56 3.283(19) 140.0 . N418 H418 O11 0.88 2.21 3.050(17) 158.4 . _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 2.854 _refine_diff_density_min -1.555 _refine_diff_density_rms 0.193 #============================================================================== # _eof # End of Crystallographic Information File