# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Li2.tmeda2.1c _database_code_depnum_ccdc_archive 'CCDC 909218' #TrackingRef 'final.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H68 N8 Na2 P2 Te2' _chemical_formula_sum 'C28 H68 N8 Na2 P2 Te2' _chemical_formula_weight 880.02 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' Na Na 0.0362 0.0249 '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' Te Te -0.5308 1.6751 '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/n ' _symmetry_space_group_name_HALL '-P 2yn ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.1830(5) _cell_length_b 30.2640(12) _cell_length_c 12.5750(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.1510(10) _cell_angle_gamma 90.00 _cell_volume 4238.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 15115 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.379 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1792 _exptl_absorpt_coefficient_mu 1.500 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.6702 _exptl_absorpt_correction_T_max 0.8894 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR590D, fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD (Nonius, FR540C)' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12267 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_sigmaI/netI 0.0526 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 25.05 _reflns_number_total 7193 _reflns_number_gt 6017 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1996)' _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. ; _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^)+(0.0506P)^2^+40.7988P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7193 _refine_ls_number_parameters 387 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0835 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1787 _refine_ls_wR_factor_gt 0.1505 _refine_ls_goodness_of_fit_ref 1.194 _refine_ls_restrained_S_all 1.194 _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 Te1 Te 0.59677(6) 0.04854(2) 0.59845(5) 0.0395(2) Uani 1 1 d . . . Te2 Te 0.34267(6) 0.192620(19) 0.69731(5) 0.03631(19) Uani 1 1 d . . . Na1 Na 0.7351(3) 0.13861(11) 0.9835(3) 0.0355(8) Uani 1 1 d . . . Na2 Na 0.3760(3) 0.10789(12) 0.5722(3) 0.0383(8) Uani 1 1 d . . . P1 P 0.62848(19) 0.09114(7) 0.76121(17) 0.0254(5) Uani 1 1 d . . . P2 P 0.50912(18) 0.16036(7) 0.80727(16) 0.0230(4) Uani 1 1 d . . . N1 N 0.6283(6) 0.1464(2) 0.7382(5) 0.0288(16) Uani 1 1 d . . . N2 N 0.4955(6) 0.1038(2) 0.8127(5) 0.0256(15) Uani 1 1 d . . . N3 N 0.7287(6) 0.0774(2) 0.8514(6) 0.0292(16) Uani 1 1 d . A . N4 N 0.5530(6) 0.1822(2) 0.9168(5) 0.0255(15) Uani 1 1 d . . . N5 N 0.7972(8) 0.1268(3) 1.1981(7) 0.051(2) Uani 1 1 d . . . N6 N 0.9500(7) 0.1710(3) 1.0259(7) 0.044(2) Uani 1 1 d . . . N7 N 0.1796(7) 0.0741(3) 0.5236(6) 0.0408(19) Uani 1 1 d . . . N8 N 0.3409(7) 0.1219(3) 0.3766(6) 0.0378(18) Uani 1 1 d . . . C1 C 0.7025(9) 0.1752(3) 0.6728(7) 0.037(2) Uani 1 1 d . . . C2 C 0.7074(10) 0.2219(3) 0.7225(8) 0.046(3) Uani 1 1 d . . . H2A H 0.6277 0.2340 0.7194 0.069 Uiso 1 1 calc R . . H2B H 0.7571 0.2406 0.6833 0.069 Uiso 1 1 calc R . . H2C H 0.7403 0.2202 0.7955 0.069 Uiso 1 1 calc R . . C3 C 0.6503(11) 0.1762(3) 0.5560(8) 0.052(3) Uani 1 1 d . . . H3A H 0.6542 0.1472 0.5258 0.078 Uiso 1 1 calc R . . H3B H 0.6959 0.1964 0.5166 0.078 Uiso 1 1 calc R . . H3C H 0.5682 0.1857 0.5522 0.078 Uiso 1 1 calc R . . C4 C 0.8298(9) 0.1556(3) 0.6768(9) 0.050(3) Uani 1 1 d . . . H4A H 0.8645 0.1549 0.7495 0.075 Uiso 1 1 calc R . . H4B H 0.8786 0.1736 0.6350 0.075 Uiso 1 1 calc R . . H4C H 0.8259 0.1262 0.6485 0.075 Uiso 1 1 calc R . . C5 C 0.4296(8) 0.0771(3) 0.8878(7) 0.034(2) Uani 1 1 d . . . C6 C 0.3022(8) 0.0950(3) 0.8883(9) 0.045(2) Uani 1 1 d . . . H6A H 0.3051 0.1250 0.9135 0.067 Uiso 1 1 calc R . . H6B H 0.2582 0.0772 0.9346 0.067 Uiso 1 1 calc R . . H6C H 0.2631 0.0941 0.8172 0.067 Uiso 1 1 calc R . . C7 C 0.4931(10) 0.0792(3) 1.0007(7) 0.043(2) Uani 1 1 d . . . H7A H 0.5743 0.0692 0.9995 0.065 Uiso 1 1 calc R . . H7B H 0.4517 0.0607 1.0474 0.065 Uiso 1 1 calc R . . H7C H 0.4930 0.1092 1.0260 0.065 Uiso 1 1 calc R . . C8 C 0.4230(9) 0.0301(3) 0.8464(8) 0.044(2) Uani 1 1 d . . . H8A H 0.3802 0.0296 0.7767 0.066 Uiso 1 1 calc R . . H8B H 0.3818 0.0119 0.8940 0.066 Uiso 1 1 calc R . . H8C H 0.5027 0.0189 0.8421 0.066 Uiso 1 1 calc R . . C9 C 0.8131(9) 0.0402(3) 0.8613(8) 0.042(2) Uani 1 1 d . . . C10 C 0.9080(6) 0.0450(2) 0.7843(6) 0.072(4) Uani 1 1 d . A . H10A H 0.8714 0.0430 0.7124 0.108 Uiso 1 1 calc R . . H10B H 0.9663 0.0218 0.7966 0.108 Uiso 1 1 calc R . . H10C H 0.9469 0.0731 0.7948 0.108 Uiso 1 1 calc R . . C11 C 0.8668(7) 0.0423(3) 0.9807(6) 0.046(3) Uiso 0.71 1 d PR A 1 C11A C 0.9151(7) 0.0519(3) 0.9457(7) 0.046(8) Uiso 0.29 1 d PR A 2 C12 C 0.7551(7) -0.0044(2) 0.8494(6) 0.048(3) Uani 1 1 d R A . H12A H 0.6945 -0.0074 0.8984 0.073 Uiso 1 1 d R . . H12B H 0.8153 -0.0268 0.8642 0.073 Uiso 1 1 d R . . H12C H 0.7193 -0.0077 0.7778 0.073 Uiso 1 1 d R . . C13 C 0.5045(8) 0.2200(3) 0.9742(7) 0.0314(19) Uani 1 1 d . . . C14 C 0.5179(11) 0.2636(3) 0.9167(8) 0.051(3) Uani 1 1 d . . . H14A H 0.6012 0.2687 0.9075 0.076 Uiso 1 1 calc R . . H14B H 0.4882 0.2872 0.9581 0.076 Uiso 1 1 calc R . . H14C H 0.4729 0.2626 0.8480 0.076 Uiso 1 1 calc R . . C15 C 0.5799(11) 0.2231(4) 1.0793(8) 0.056(3) Uani 1 1 d . . . H15A H 0.5696 0.1968 1.1201 0.084 Uiso 1 1 calc R . . H15B H 0.5553 0.2483 1.1183 0.084 Uiso 1 1 calc R . . H15C H 0.6628 0.2262 1.0666 0.084 Uiso 1 1 calc R . . C16 C 0.3743(9) 0.2134(4) 0.9966(8) 0.049(3) Uani 1 1 d . . . H16A H 0.3252 0.2105 0.9303 0.074 Uiso 1 1 calc R . . H16B H 0.3478 0.2384 1.0353 0.074 Uiso 1 1 calc R . . H16C H 0.3676 0.1871 1.0383 0.074 Uiso 1 1 calc R . . C17 C 0.7467(10) 0.1580(4) 1.2727(9) 0.059(3) Uani 1 1 d . . . H17A H 0.6612 0.1541 1.2699 0.088 Uiso 1 1 calc R . . H17B H 0.7643 0.1877 1.2527 0.088 Uiso 1 1 calc R . . H17C H 0.7816 0.1524 1.3440 0.088 Uiso 1 1 calc R . . C18 C 0.7728(13) 0.0814(4) 1.2351(10) 0.072(4) Uani 1 1 d . . . H18A H 0.8155 0.0605 1.1954 0.109 Uiso 1 1 calc R . . H18B H 0.6882 0.0756 1.2242 0.109 Uiso 1 1 calc R . . H18C H 0.7988 0.0788 1.3097 0.109 Uiso 1 1 calc R . . C19 C 0.9290(9) 0.1351(4) 1.2028(9) 0.051(3) Uani 1 1 d . . . H19A H 0.9672 0.1097 1.1730 0.061 Uiso 1 1 calc R . . H19B H 0.9603 0.1376 1.2770 0.061 Uiso 1 1 calc R . . C20 C 0.9634(9) 0.1760(4) 1.1438(9) 0.049(3) Uani 1 1 d . . . H20A H 0.9136 0.2004 1.1635 0.059 Uiso 1 1 calc R . . H20B H 1.0462 0.1834 1.1664 0.059 Uiso 1 1 calc R . . C21 C 0.9463(11) 0.2148(4) 0.9734(10) 0.060(3) Uani 1 1 d . . . H21A H 1.0195 0.2304 0.9937 0.090 Uiso 1 1 calc R . . H21B H 0.8794 0.2314 0.9951 0.090 Uiso 1 1 calc R . . H21C H 0.9374 0.2110 0.8973 0.090 Uiso 1 1 calc R . . C22 C 1.0563(10) 0.1476(4) 0.9923(11) 0.071(4) Uani 1 1 d . . . H22A H 1.0471 0.1432 0.9163 0.106 Uiso 1 1 calc R . . H22B H 1.0637 0.1194 1.0274 0.106 Uiso 1 1 calc R . . H22C H 1.1270 0.1649 1.0112 0.106 Uiso 1 1 calc R . . C23 C 0.0818(10) 0.1032(4) 0.5542(10) 0.065(3) Uani 1 1 d . . . H23A H 0.0887 0.1317 0.5216 0.098 Uiso 1 1 calc R . . H23B H 0.0879 0.1065 0.6305 0.098 Uiso 1 1 calc R . . H23C H 0.0056 0.0904 0.5304 0.098 Uiso 1 1 calc R . . C24 C 0.1706(10) 0.0312(4) 0.5762(9) 0.056(3) Uani 1 1 d . . . H24A H 0.0970 0.0170 0.5500 0.083 Uiso 1 1 calc R . . H24B H 0.1715 0.0355 0.6519 0.083 Uiso 1 1 calc R . . H24C H 0.2373 0.0130 0.5612 0.083 Uiso 1 1 calc R . . C25 C 0.1790(9) 0.0691(4) 0.4060(8) 0.045(2) Uani 1 1 d . . . H25A H 0.0989 0.0607 0.3773 0.054 Uiso 1 1 calc R . . H25B H 0.2329 0.0452 0.3913 0.054 Uiso 1 1 calc R . . C26 C 0.2155(9) 0.1099(3) 0.3482(8) 0.045(2) Uani 1 1 d . . . H26A H 0.2034 0.1048 0.2719 0.054 Uiso 1 1 calc R . . H26B H 0.1645 0.1343 0.3652 0.054 Uiso 1 1 calc R . . C27 C 0.3605(12) 0.1680(4) 0.3461(9) 0.060(3) Uani 1 1 d . . . H27A H 0.4439 0.1753 0.3607 0.090 Uiso 1 1 calc R . . H27B H 0.3132 0.1872 0.3865 0.090 Uiso 1 1 calc R . . H27C H 0.3372 0.1718 0.2713 0.090 Uiso 1 1 calc R . . C28 C 0.4206(9) 0.0930(3) 0.3227(8) 0.045(2) Uani 1 1 d . . . H28A H 0.4070 0.0972 0.2469 0.068 Uiso 1 1 calc R . . H28B H 0.4046 0.0628 0.3399 0.068 Uiso 1 1 calc R . . H28C H 0.5025 0.1000 0.3459 0.068 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 Te1 0.0562(4) 0.0328(3) 0.0294(3) -0.0069(2) 0.0037(3) 0.0135(3) Te2 0.0436(4) 0.0316(3) 0.0326(3) -0.0018(2) -0.0032(3) 0.0104(3) Na1 0.0294(18) 0.0370(19) 0.040(2) -0.0057(15) 0.0024(15) 0.0000(14) Na2 0.0351(19) 0.040(2) 0.040(2) -0.0093(16) 0.0058(16) 0.0004(15) P1 0.0288(11) 0.0227(10) 0.0263(11) -0.0020(8) 0.0104(9) 0.0018(8) P2 0.0251(11) 0.0224(10) 0.0227(10) 0.0004(8) 0.0086(8) 0.0035(8) N1 0.035(4) 0.021(3) 0.034(4) 0.000(3) 0.024(3) 0.003(3) N2 0.023(3) 0.026(4) 0.030(4) -0.001(3) 0.012(3) 0.007(3) N3 0.023(4) 0.025(4) 0.038(4) -0.006(3) -0.001(3) 0.005(3) N4 0.022(3) 0.034(4) 0.022(3) -0.001(3) 0.009(3) 0.005(3) N5 0.053(5) 0.057(6) 0.042(5) 0.001(4) 0.000(4) 0.002(4) N6 0.037(4) 0.044(5) 0.053(5) -0.016(4) 0.016(4) -0.009(4) N7 0.030(4) 0.046(5) 0.047(5) -0.013(4) 0.007(4) 0.005(3) N8 0.033(4) 0.046(5) 0.035(4) -0.003(4) 0.006(3) 0.005(3) C1 0.045(5) 0.034(5) 0.036(5) -0.005(4) 0.024(4) -0.007(4) C2 0.062(7) 0.027(5) 0.054(6) 0.003(4) 0.034(5) -0.009(4) C3 0.084(8) 0.039(5) 0.038(5) 0.013(4) 0.038(6) 0.005(5) C4 0.046(6) 0.040(6) 0.069(7) -0.001(5) 0.034(5) -0.001(5) C5 0.033(5) 0.026(4) 0.046(5) 0.008(4) 0.016(4) 0.002(4) C6 0.032(5) 0.038(5) 0.067(7) 0.009(5) 0.023(5) 0.002(4) C7 0.057(6) 0.039(5) 0.036(5) 0.010(4) 0.019(5) -0.005(5) C8 0.049(6) 0.031(5) 0.054(6) 0.012(4) 0.013(5) 0.000(4) C9 0.038(5) 0.037(5) 0.048(6) -0.005(4) -0.006(4) 0.016(4) C10 0.042(6) 0.060(8) 0.118(11) 0.005(7) 0.036(7) 0.017(6) C12 0.064(7) 0.030(5) 0.052(6) 0.007(5) 0.011(5) 0.005(5) C13 0.034(5) 0.036(5) 0.025(4) -0.006(4) 0.009(4) 0.001(4) C14 0.075(8) 0.027(5) 0.050(6) -0.012(4) 0.010(5) 0.010(5) C15 0.066(7) 0.055(7) 0.046(6) -0.023(5) -0.007(5) 0.011(6) C16 0.038(6) 0.068(7) 0.045(6) -0.016(5) 0.021(5) 0.010(5) C17 0.051(7) 0.079(9) 0.048(6) 0.000(6) 0.016(5) 0.009(6) C18 0.094(10) 0.073(9) 0.052(7) 0.010(6) 0.016(7) -0.014(7) C19 0.041(6) 0.050(6) 0.059(7) -0.012(5) -0.008(5) 0.009(5) C20 0.035(5) 0.052(6) 0.061(7) -0.013(5) -0.001(5) -0.008(5) C21 0.062(7) 0.054(7) 0.068(8) -0.003(6) 0.024(6) -0.017(6) C22 0.040(6) 0.080(9) 0.094(10) -0.020(8) 0.014(6) -0.001(6) C23 0.039(6) 0.089(9) 0.069(8) -0.019(7) 0.012(6) 0.016(6) C24 0.046(6) 0.063(7) 0.058(7) -0.015(6) 0.012(5) -0.010(5) C25 0.031(5) 0.061(7) 0.042(5) -0.015(5) -0.003(4) 0.003(5) C26 0.048(6) 0.047(6) 0.040(5) -0.003(5) -0.002(5) 0.007(5) C27 0.077(8) 0.054(7) 0.051(7) 0.002(5) 0.017(6) -0.008(6) C28 0.046(6) 0.049(6) 0.043(6) -0.001(5) 0.013(5) 0.006(5) _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 Te1 P1 2.418(2) . ? Te1 Na2 3.047(4) . ? Te2 P2 2.422(2) . ? Te2 Na2 3.049(3) . ? Na1 N3 2.484(7) . ? Na1 N4 2.506(7) . ? Na1 N6 2.607(8) . ? Na1 N5 2.750(9) . ? Na1 P1 3.271(4) . ? Na1 P2 3.274(4) . ? Na2 N7 2.450(8) . ? Na2 N8 2.492(8) . ? P1 N3 1.577(7) . ? P1 N1 1.697(7) . ? P1 N2 1.718(6) . ? P1 P2 2.578(3) . ? P2 N4 1.566(7) . ? P2 N1 1.708(6) . ? P2 N2 1.720(7) . ? N1 C1 1.498(10) . ? N2 C5 1.488(10) . ? N3 C9 1.468(11) . ? N4 C13 1.483(10) . ? N5 C17 1.478(14) . ? N5 C18 1.483(15) . ? N5 C19 1.492(13) . ? N6 C22 1.478(13) . ? N6 C21 1.479(14) . ? N6 C20 1.485(13) . ? N7 C24 1.465(14) . ? N7 C23 1.482(12) . ? N7 C25 1.485(12) . ? N8 C28 1.458(12) . ? N8 C26 1.461(12) . ? N8 C27 1.469(13) . ? C1 C3 1.532(14) . ? C1 C4 1.538(13) . ? C1 C2 1.544(12) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C8 1.515(13) . ? C5 C6 1.525(12) . ? C5 C7 1.531(13) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C12 1.499(12) . ? C9 C10 1.507(12) . ? C9 C11A 1.528(12) . ? C9 C11 1.567(12) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9622 . ? C12 H12C 0.9578 . ? C13 C15 1.505(13) . ? C13 C14 1.518(13) . ? C13 C16 1.521(13) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.511(15) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.507(14) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? 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 P1 Te1 Na2 80.41(8) . . ? P2 Te2 Na2 80.35(8) . . ? N3 Na1 N4 101.2(2) . . ? N3 Na1 N6 112.8(3) . . ? N4 Na1 N6 125.2(3) . . ? N3 Na1 N5 123.3(3) . . ? N4 Na1 N5 121.5(3) . . ? N6 Na1 N5 72.6(3) . . ? N3 Na1 P1 27.74(16) . . ? N4 Na1 P1 73.89(17) . . ? N6 Na1 P1 126.8(2) . . ? N5 Na1 P1 145.3(2) . . ? N3 Na1 P2 73.94(18) . . ? N4 Na1 P2 27.56(16) . . ? N6 Na1 P2 134.8(2) . . ? N5 Na1 P2 143.3(2) . . ? P1 Na1 P2 46.39(7) . . ? N7 Na2 N8 76.5(3) . . ? N7 Na2 Te1 118.7(2) . . ? N8 Na2 Te1 105.2(2) . . ? N7 Na2 Te2 109.3(2) . . ? N8 Na2 Te2 110.5(2) . . ? Te1 Na2 Te2 125.12(12) . . ? N3 P1 N1 111.9(4) . . ? N3 P1 N2 111.8(4) . . ? N1 P1 N2 81.7(3) . . ? N3 P1 Te1 120.6(3) . . ? N1 P1 Te1 112.5(3) . . ? N2 P1 Te1 111.9(3) . . ? N3 P1 P2 113.7(3) . . ? N1 P1 P2 41.0(2) . . ? N2 P1 P2 41.5(2) . . ? Te1 P1 P2 125.73(10) . . ? N3 P1 Na1 47.2(3) . . ? N1 P1 Na1 73.0(3) . . ? N2 P1 Na1 80.8(2) . . ? Te1 P1 Na1 166.41(10) . . ? P2 P1 Na1 66.88(9) . . ? N4 P2 N1 110.7(4) . . ? N4 P2 N2 114.0(4) . . ? N1 P2 N2 81.4(3) . . ? N4 P2 Te2 119.7(3) . . ? N1 P2 Te2 113.8(3) . . ? N2 P2 Te2 111.0(2) . . ? N4 P2 P1 114.4(3) . . ? N1 P2 P1 40.6(2) . . ? N2 P2 P1 41.4(2) . . ? Te2 P2 P1 125.88(10) . . ? N4 P2 Na1 47.8(2) . . ? N1 P2 Na1 72.8(3) . . ? N2 P2 Na1 80.7(2) . . ? Te2 P2 Na1 166.91(10) . . ? P1 P2 Na1 66.73(9) . . ? C1 N1 P1 132.4(5) . . ? C1 N1 P2 129.1(6) . . ? P1 N1 P2 98.4(3) . . ? C5 N2 P1 127.8(5) . . ? C5 N2 P2 128.1(5) . . ? P1 N2 P2 97.2(3) . . ? C9 N3 P1 132.3(6) . . ? C9 N3 Na1 122.4(5) . . ? P1 N3 Na1 105.1(3) . . ? C13 N4 P2 130.9(6) . . ? C13 N4 Na1 124.4(5) . . ? P2 N4 Na1 104.7(3) . . ? C17 N5 C18 107.5(9) . . ? C17 N5 C19 107.6(9) . . ? C18 N5 C19 110.6(9) . . ? C17 N5 Na1 117.6(7) . . ? C18 N5 Na1 113.0(7) . . ? C19 N5 Na1 100.3(6) . . ? C22 N6 C21 107.1(9) . . ? C22 N6 C20 108.9(9) . . ? C21 N6 C20 110.6(8) . . ? C22 N6 Na1 120.7(7) . . ? C21 N6 Na1 104.9(6) . . ? C20 N6 Na1 104.5(6) . . ? C24 N7 C23 109.1(9) . . ? C24 N7 C25 111.5(8) . . ? C23 N7 C25 112.4(8) . . ? C24 N7 Na2 110.7(6) . . ? C23 N7 Na2 110.6(7) . . ? C25 N7 Na2 102.4(6) . . ? C28 N8 C26 110.5(8) . . ? C28 N8 C27 109.7(8) . . ? C26 N8 C27 109.6(8) . . ? C28 N8 Na2 107.9(6) . . ? C26 N8 Na2 105.1(6) . . ? C27 N8 Na2 113.9(6) . . ? N1 C1 C3 110.9(8) . . ? N1 C1 C4 108.4(8) . . ? C3 C1 C4 108.1(8) . . ? N1 C1 C2 108.2(7) . . ? C3 C1 C2 111.4(8) . . ? C4 C1 C2 109.9(8) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N2 C5 C8 107.7(7) . . ? N2 C5 C6 109.0(7) . . ? C8 C5 C6 108.6(8) . . ? N2 C5 C7 110.5(7) . . ? C8 C5 C7 111.3(8) . . ? C6 C5 C7 109.7(8) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 C12 114.4(8) . . ? N3 C9 C10 110.9(8) . . ? C12 C9 C10 110.3(7) . . ? N3 C9 C11A 108.4(8) . . ? C12 C9 C11A 124.6(8) . . ? C10 C9 C11A 84.2(6) . . ? N3 C9 C11 103.7(7) . . ? C12 C9 C11 104.9(7) . . ? C10 C9 C11 112.4(7) . . ? C11A C9 C11 29.3(2) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C12 H12A 110.1 . . ? C9 C12 H12B 109.1 . . ? H12A C12 H12B 109.4 . . ? C9 C12 H12C 109.2 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 C15 105.9(7) . . ? N4 C13 C14 112.5(7) . . ? C15 C13 C14 107.1(8) . . ? N4 C13 C16 112.7(7) . . ? C15 C13 C16 108.4(8) . . ? C14 C13 C16 109.9(8) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N5 C17 H17A 109.5 . . ? N5 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N5 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N5 C18 H18A 109.5 . . ? N5 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N5 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N5 C19 C20 114.3(8) . . ? N5 C19 H19A 108.7 . . ? C20 C19 H19A 108.7 . . ? N5 C19 H19B 108.7 . . ? C20 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? N6 C20 C19 113.5(8) . . ? N6 C20 H20A 108.9 . . ? C19 C20 H20A 108.9 . . ? N6 C20 H20B 108.9 . . ? C19 C20 H20B 108.9 . . ? H20A C20 H20B 107.7 . . ? N6 C21 H21A 109.5 . . ? N6 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N6 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N6 C22 H22A 109.5 . . ? N6 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N6 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N7 C23 H23A 109.5 . . ? N7 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? N7 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N7 C24 H24A 109.5 . . ? N7 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N7 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N7 C25 C26 114.8(8) . . ? N7 C25 H25A 108.6 . . ? C26 C25 H25A 108.6 . . ? N7 C25 H25B 108.6 . . ? C26 C25 H25B 108.6 . . ? H25A C25 H25B 107.5 . . ? N8 C26 C25 112.5(8) . . ? N8 C26 H26A 109.1 . . ? C25 C26 H26A 109.1 . . ? N8 C26 H26B 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? N8 C27 H27A 109.5 . . ? N8 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N8 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N8 C28 H28A 109.5 . . ? N8 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N8 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.273 _refine_diff_density_min -0.761 _refine_diff_density_rms 0.174 data_Li2.tmeda2.2 _database_code_depnum_ccdc_archive 'CCDC 909219' #TrackingRef 'final.cif' _audit_creation_date 2012-04-12 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? _chemical_formula_sum 'C72 H136 Li2 N12 P4 Te4' _chemical_formula_moiety 'C44 H104 Li2 N12 P4 Te4,4(C7 H8)' _chemical_formula_weight 1818.12 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 13.760(3) _cell_length_b 14.301(3) _cell_length_c 14.481(3) _cell_angle_alpha 60.533(5) _cell_angle_beta 69.151(5) _cell_angle_gamma 65.043(5) _cell_volume 2209.3(7) _cell_formula_units_Z 1 _cell_measurement_reflns_used 9026 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 25.37 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 926.00 _exptl_absorpt_coefficient_mu 1.423 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.363 _exptl_absorpt_correction_T_max 0.867 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.353 _diffrn_reflns_number 14563 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The disordered CMe3 groups were refined using the PART instruction, as was the disordered toluene. ; _reflns_number_total 7868 _reflns_number_gt 5839 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.1163 _refine_ls_number_restraints 12 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7868 _refine_ls_number_parameters 478 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.550 _refine_diff_density_min -0.650 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Te Te -0.5308 1.6751 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Li Li -0.0003 0.0001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.95305(3) 1.03848(3) -0.08765(3) 0.02865(12) Uani 1.0 2 d . . . Te2 Te 0.92575(3) 0.71576(3) 0.29184(2) 0.02627(12) Uani 1.0 2 d . . . P1 P 0.84418(10) 0.90931(10) -0.02727(9) 0.0176(3) Uani 1.0 2 d . . . P2 P 0.83127(10) 0.75211(10) 0.16141(9) 0.0180(3) Uani 1.0 2 d . . . N1 N 0.7927(4) 0.9426(4) -0.1196(3) 0.0260(10) Uani 1.0 2 d . . . N2 N 0.7646(3) 0.8907(3) 0.0966(3) 0.0170(9) Uani 1.0 2 d . . . N3 N 0.9112(3) 0.7729(3) 0.0357(3) 0.0173(9) Uani 1.0 2 d . . . N4 N 0.7678(3) 0.6636(3) 0.2145(3) 0.0197(10) Uani 1.0 2 d . . . N5 N 0.9242(4) 0.3839(4) 0.4188(4) 0.0311(11) Uani 1.0 2 d . . . N6 N 0.7245(4) 0.5198(4) 0.5161(4) 0.0345(12) Uani 1.0 2 d . . . C1 C 0.7785(5) 1.0066(5) -0.2307(4) 0.0308(14) Uani 1.0 2 d . . . C2 C 0.7329(7) 0.9431(7) -0.2542(5) 0.077(3) Uani 1.0 2 d . . . C3 C 0.8845(5) 1.0186(6) -0.3100(5) 0.0531(19) Uani 1.0 2 d . . . C4 C 0.6997(6) 1.1241(6) -0.2453(5) 0.073(3) Uani 1.0 2 d . . . C5 C 1.0117(4) 0.6964(4) -0.0034(4) 0.0218(12) Uani 1.0 2 d . . . C6 C 1.0284(5) 0.5748(4) 0.0806(4) 0.0319(13) Uani 1.0 2 d . . . C7 C 1.0007(5) 0.7021(5) -0.1076(4) 0.0451(17) Uani 1.0 2 d . . . C8 C 1.1114(5) 0.7303(5) -0.0242(5) 0.0430(16) Uani 1.0 2 d . . . C9 C 0.6762(4) 0.9749(5) 0.1382(4) 0.0269(13) Uani 1.0 2 d . . . C10 C 0.6004(5) 1.0543(5) 0.0578(4) 0.0386(15) Uani 1.0 2 d . . . C11 C 0.7246(5) 1.0403(5) 0.1572(5) 0.0483(17) Uani 1.0 2 d . . . C12 C 0.6138(5) 0.9095(5) 0.2478(5) 0.0471(17) Uani 1.0 2 d . . . C13 C 0.6951(5) 0.6480(5) 0.1718(4) 0.0259(13) Uani 1.0 2 d . . . C14a C 0.6462(8) 0.7516(8) 0.0757(8) 0.035(3) Uani 0.6000 2 d . . . C14b C 0.7278(15) 0.6803(13) 0.0484(11) 0.048(5) Uani 0.4000 2 d . . . C15a C 0.7539(8) 0.5495(8) 0.1384(9) 0.038(3) Uani 0.6000 2 d . . . C15b C 0.7153(15) 0.5154(13) 0.2317(13) 0.054(5) Uani 0.4000 2 d . . . C16a C 0.5970(8) 0.6220(10) 0.2640(7) 0.039(3) Uani 0.6000 2 d . . . C16b C 0.5782(12) 0.7111(13) 0.2055(13) 0.045(5) Uani 0.4000 2 d . . . C17 C 0.8665(5) 0.3369(5) 0.5331(4) 0.0385(15) Uani 1.0 2 d . . . C18 C 0.8071(5) 0.4252(5) 0.5786(4) 0.0356(15) Uani 1.0 2 d . . . C19 C 0.9461(6) 0.3117(5) 0.3649(5) 0.0521(18) Uani 1.0 2 d . . . C20 C 1.0298(5) 0.3873(5) 0.4188(4) 0.0354(14) Uani 1.0 2 d . . . C21 C 0.6266(5) 0.4866(6) 0.5425(5) 0.0544(18) Uani 1.0 2 d . . . C22 C 0.6918(6) 0.6161(5) 0.5443(5) 0.0504(18) Uani 1.0 2 d . . . C23 C 0.3796(8) 0.6325(6) 0.0992(6) 0.090(3) Uani 1.0 2 d . . . C24 C 0.3932(7) 0.5137(6) 0.1375(5) 0.0529(19) Uani 1.0 2 d . . . C25 C 0.4925(7) 0.4328(9) 0.1578(7) 0.075(3) Uani 1.0 2 d . . . C26 C 0.5071(7) 0.3163(9) 0.1988(7) 0.093(3) Uani 1.0 2 d . . . C27 C 0.4211(8) 0.2820(7) 0.2145(6) 0.077(3) Uani 1.0 2 d . . . C28 C 0.3231(7) 0.3604(7) 0.1943(6) 0.073(3) Uani 1.0 2 d . . . C29 C 0.3081(6) 0.4754(6) 0.1580(6) 0.071(3) Uani 1.0 2 d . . . C31 C 0.6571(18) 0.262(2) 0.401(3) 0.11(12) Uani 0.5000 2 d . . . C32 C 0.6830(6) 0.1476(7) 0.4250(9) 0.051(4) Uani 0.5000 2 d . . . C33 C 0.6070(14) 0.0891(16) 0.490(3) 0.08(9) Uani 0.5000 2 d . . . C34 C 0.6176(7) -0.0202(6) 0.5075(10) 0.062(4) Uani 0.5000 2 d . . . C35 C 0.724(3) -0.080(2) 0.471(4) 0.12(13) Uani 0.5000 2 d . . . C36 C 0.8041(8) -0.0250(5) 0.4094(10) 0.055(4) Uani 0.5000 2 d . . . C37 C 0.783(4) 0.088(3) 0.377(7) 0.10(13) Uani 0.5000 2 d . . . C38 C 0.7085(6) 0.0289(7) 0.4466(8) 0.082(6) Uani 0.5000 2 d . . . C39 C 0.5980(12) 0.1919(8) 0.4843(10) 0.134(10) Uani 0.5000 2 d . . . C40 C 0.7442(10) 0.2080(5) 0.3360(9) 0.099(7) Uani 0.5000 2 d . . . Li1 Li 0.8180(8) 0.5555(7) 0.3555(7) 0.031(3) Uani 1.0 2 d . . . H2A H 0.6636 0.9358 -0.2045 0.0923 Uiso 1.0 2 calc R . . H2B H 0.7848 0.8680 -0.2448 0.0923 Uiso 1.0 2 calc R . . H2C H 0.7206 0.9843 -0.3288 0.0923 Uiso 1.0 2 calc R . . H3A H 0.9354 0.9437 -0.3031 0.0637 Uiso 1.0 2 calc R . . H3B H 0.9165 1.0576 -0.2943 0.0637 Uiso 1.0 2 calc R . . H3C H 0.8699 1.0622 -0.3837 0.0637 Uiso 1.0 2 calc R . . H4A H 0.7292 1.1627 -0.2264 0.0872 Uiso 1.0 2 calc R . . H4B H 0.6290 1.1180 -0.1982 0.0872 Uiso 1.0 2 calc R . . H4C H 0.6903 1.1672 -0.3207 0.0872 Uiso 1.0 2 calc R . . H6A H 0.9658 0.5511 0.0938 0.0382 Uiso 1.0 2 calc R . . H6B H 1.0352 0.5698 0.1481 0.0382 Uiso 1.0 2 calc R . . H6C H 1.0951 0.5254 0.0537 0.0382 Uiso 1.0 2 calc R . . H7A H 1.0612 0.6431 -0.1273 0.0541 Uiso 1.0 2 calc R . . H7B H 1.0025 0.7761 -0.1658 0.0541 Uiso 1.0 2 calc R . . H7C H 0.9313 0.6907 -0.0966 0.0541 Uiso 1.0 2 calc R . . H8A H 1.1187 0.7255 0.0431 0.0516 Uiso 1.0 2 calc R . . H8B H 1.1025 0.8077 -0.0787 0.0516 Uiso 1.0 2 calc R . . H8C H 1.1770 0.6793 -0.0502 0.0516 Uiso 1.0 2 calc R . . H10A H 0.5674 1.0112 0.0489 0.0463 Uiso 1.0 2 calc R . . H10B H 0.6419 1.0933 -0.0119 0.0463 Uiso 1.0 2 calc R . . H10C H 0.5429 1.1099 0.0845 0.0463 Uiso 1.0 2 calc R . . H11A H 0.7669 1.0808 0.0891 0.0579 Uiso 1.0 2 calc R . . H11B H 0.7725 0.9879 0.2101 0.0579 Uiso 1.0 2 calc R . . H11C H 0.6656 1.0945 0.1847 0.0579 Uiso 1.0 2 calc R . . H12A H 0.6644 0.8573 0.2981 0.0565 Uiso 1.0 2 calc R . . H12B H 0.5810 0.8670 0.2377 0.0565 Uiso 1.0 2 calc R . . H12C H 0.5562 0.9627 0.2774 0.0565 Uiso 1.0 2 calc R . . H17A H 0.9203 0.2750 0.5782 0.0462 Uiso 1.0 2 calc R . . H17B H 0.8136 0.3049 0.5361 0.0462 Uiso 1.0 2 calc R . . H18A H 0.7710 0.3903 0.6542 0.0428 Uiso 1.0 2 calc R . . H18B H 0.8606 0.4544 0.5790 0.0428 Uiso 1.0 2 calc R . . H19A H 0.9913 0.2358 0.4039 0.0626 Uiso 1.0 2 calc R . . H19B H 0.9848 0.3429 0.2906 0.0626 Uiso 1.0 2 calc R . . H19C H 0.8770 0.3079 0.3640 0.0626 Uiso 1.0 2 calc R . . H20A H 1.0684 0.4175 0.3442 0.0425 Uiso 1.0 2 calc R . . H20B H 1.0741 0.3110 0.4580 0.0425 Uiso 1.0 2 calc R . . H20C H 1.0172 0.4359 0.4543 0.0425 Uiso 1.0 2 calc R . . H21A H 0.5680 0.5530 0.5097 0.0653 Uiso 1.0 2 calc R . . H21B H 0.6027 0.4543 0.6210 0.0653 Uiso 1.0 2 calc R . . H21C H 0.6441 0.4304 0.5142 0.0653 Uiso 1.0 2 calc R . . H22A H 0.6417 0.6810 0.4981 0.0605 Uiso 1.0 2 calc R . . H22B H 0.7566 0.6353 0.5333 0.0605 Uiso 1.0 2 calc R . . H22C H 0.6552 0.5962 0.6201 0.0605 Uiso 1.0 2 calc R . . H23A H 0.4284 0.6567 0.0294 0.1082 Uiso 1.0 2 calc R . . H23B H 0.3973 0.6445 0.1515 0.1082 Uiso 1.0 2 calc R . . H23C H 0.3038 0.6764 0.0906 0.1082 Uiso 1.0 2 calc R . . H25 H 0.5532 0.4564 0.1437 0.0905 Uiso 1.0 2 calc R . . H26 H 0.5755 0.2625 0.2152 0.1115 Uiso 1.0 2 calc R . . H27 H 0.4301 0.2043 0.2392 0.0923 Uiso 1.0 2 calc R . . H28 H 0.2634 0.3368 0.2049 0.0876 Uiso 1.0 2 calc R . . H29 H 0.2379 0.5280 0.1474 0.0856 Uiso 1.0 2 calc R . . H14A H 0.6289 0.8203 0.0857 0.0425 Uiso 0.6000 2 calc R . . H14B H 0.5795 0.7456 0.0718 0.0425 Uiso 0.6000 2 calc R . . H14C H 0.6993 0.7547 0.0085 0.0425 Uiso 0.6000 2 calc R . . H15A H 0.8251 0.5099 0.1606 0.0451 Uiso 0.6000 2 calc R . . H15B H 0.7644 0.5774 0.0598 0.0451 Uiso 0.6000 2 calc R . . H15C H 0.7103 0.4975 0.1733 0.0451 Uiso 0.6000 2 calc R . . H16A H 0.5768 0.6670 0.3054 0.0468 Uiso 0.6000 2 calc R . . H16B H 0.6171 0.5417 0.3118 0.0468 Uiso 0.6000 2 calc R . . H16C H 0.5349 0.6408 0.2332 0.0468 Uiso 0.6000 2 calc R . . H14D H 0.7358 0.7561 0.0113 0.0574 Uiso 0.4000 2 calc R . . H14E H 0.6711 0.6792 0.0232 0.0574 Uiso 0.4000 2 calc R . . H14F H 0.7973 0.6261 0.0325 0.0574 Uiso 0.4000 2 calc R . . H15D H 0.7186 0.4900 0.3072 0.0646 Uiso 0.4000 2 calc R . . H15E H 0.7844 0.4772 0.1959 0.0646 Uiso 0.4000 2 calc R . . H15F H 0.6554 0.4976 0.2288 0.0646 Uiso 0.4000 2 calc R . . H16D H 0.5773 0.7601 0.2352 0.0545 Uiso 0.4000 2 calc R . . H16E H 0.5392 0.6571 0.2606 0.0545 Uiso 0.4000 2 calc R . . H16F H 0.5425 0.7570 0.1426 0.0545 Uiso 0.4000 2 calc R . . H31A H 0.5860 0.2867 0.4395 0.1639 Uiso 0.5000 2 calc R . . H31B H 0.6572 0.3030 0.3210 0.1639 Uiso 0.5000 2 calc R . . H31C H 0.7130 0.2728 0.4161 0.1639 Uiso 0.5000 2 calc R . . H33A H 0.5435 0.1247 0.5280 0.0920 Uiso 0.5000 2 calc R . . H34A H 0.5585 -0.0510 0.5399 0.0742 Uiso 0.5000 2 calc R . . H35A H 0.7412 -0.1562 0.4898 0.1529 Uiso 0.5000 2 calc R . . H36A H 0.8761 -0.0683 0.3896 0.0659 Uiso 0.5000 2 calc R . . H37A H 0.8304 0.1294 0.3212 0.1260 Uiso 0.5000 2 calc R . . H35B H 0.6593 -0.0997 0.5222 0.1911 Uiso 0.5000 2 calc R . . H35C H 0.7881 -0.1259 0.5048 0.1911 Uiso 0.5000 2 calc R . . H35D H 0.7339 -0.0877 0.4057 0.1911 Uiso 0.5000 2 calc R . . H33B H 0.5483 0.0580 0.5239 0.0920 Uiso 0.5000 2 calc R . . H39A H 0.5496 0.2164 0.5394 0.1607 Uiso 0.5000 2 calc R . . H31D H 0.6413 0.3377 0.3837 0.1311 Uiso 0.5000 2 calc R . . H40A H 0.7777 0.2517 0.2669 0.1187 Uiso 0.5000 2 calc R . . H37B H 0.8551 0.0527 0.3550 0.1260 Uiso 0.5000 2 calc R . . C31A C 0.6580(7) 0.2607(7) 0.3985(7) 0.109(4) Uiso 0.5000 2 d . . . C33A C 0.6081(5) 0.0878(4) 0.4906(6) 0.077(3) Uiso 0.5000 2 d . . . C35A C 0.7234(6) -0.0781(7) 0.4715(7) 0.127(5) Uiso 0.5000 2 d . . . C37A C 0.7809(5) 0.0906(5) 0.3759(7) 0.105(4) Uiso 0.5000 2 d . . . C35B C 0.7234(6) -0.0781(7) 0.4715(7) 0.127(5) Uiso 0.5000 2 d . . . C33B C 0.6081(5) 0.0878(4) 0.4906(6) 0.077(3) Uiso 0.5000 2 d . . . C31B C 0.6580(7) 0.2607(7) 0.3985(7) 0.109(4) Uiso 0.5000 2 d . . . C37B C 0.7809(5) 0.0906(5) 0.3759(7) 0.105(4) Uiso 0.5000 2 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.0318(3) 0.0219(2) 0.0363(3) -0.01456(17) -0.01230(16) -0.00545(16) Te2 0.0363(3) 0.0238(2) 0.0239(2) -0.01352(18) -0.01454(15) -0.00367(15) P1 0.0175(7) 0.0149(7) 0.0212(7) -0.0050(6) -0.0059(6) -0.0063(6) P2 0.0197(8) 0.0147(7) 0.0190(7) -0.0048(6) -0.0069(6) -0.0044(6) N1 0.028(3) 0.027(3) 0.023(3) -0.013(3) -0.0105(19) -0.0027(19) N2 0.017(3) 0.013(2) 0.018(2) -0.0030(18) -0.0030(17) -0.0051(17) N3 0.019(3) 0.014(2) 0.014(2) -0.0050(19) -0.0028(16) -0.0027(17) N4 0.020(3) 0.018(3) 0.023(3) -0.0073(19) -0.0095(17) -0.0050(18) N5 0.045(3) 0.025(3) 0.035(3) -0.010(3) -0.014(3) -0.016(2) N6 0.036(3) 0.034(3) 0.029(3) -0.014(3) -0.004(2) -0.008(3) C1 0.043(4) 0.034(4) 0.014(3) -0.018(3) -0.014(3) 0.001(3) C2 0.122(7) 0.095(6) 0.035(4) -0.066(6) -0.034(4) -0.001(4) C3 0.061(5) 0.049(4) 0.028(4) -0.020(4) -0.002(3) -0.002(3) C4 0.075(6) 0.054(5) 0.031(4) 0.013(5) -0.014(4) 0.001(4) C5 0.018(3) 0.022(3) 0.026(3) -0.004(3) -0.003(3) -0.013(3) C6 0.030(4) 0.023(3) 0.039(4) -0.001(3) -0.007(3) -0.015(3) C7 0.055(5) 0.035(4) 0.038(4) 0.009(4) -0.016(3) -0.024(3) C8 0.025(4) 0.029(4) 0.064(4) -0.002(3) 0.002(3) -0.024(3) C9 0.025(3) 0.024(3) 0.030(3) -0.005(3) -0.001(3) -0.015(3) C10 0.031(4) 0.030(4) 0.038(4) 0.006(3) -0.008(3) -0.013(3) C11 0.038(4) 0.045(4) 0.079(5) 0.000(4) -0.012(4) -0.048(4) C12 0.043(4) 0.031(4) 0.046(4) -0.002(3) 0.010(3) -0.020(3) C13 0.026(4) 0.026(3) 0.031(3) -0.010(3) -0.012(3) -0.008(3) C14a 0.037(6) 0.025(6) 0.052(7) -0.014(5) -0.035(5) 0.001(5) C14b 0.073(13) 0.036(10) 0.048(10) -0.033(10) -0.031(9) 0.001(8) C15a 0.026(6) 0.037(6) 0.069(8) -0.008(5) -0.014(5) -0.033(6) C15b 0.084(14) 0.067(12) 0.039(10) -0.062(12) -0.017(9) -0.006(9) C16a 0.027(6) 0.069(8) 0.027(6) -0.034(6) -0.001(5) -0.010(6) C16b 0.052(12) 0.035(10) 0.049(11) -0.018(9) -0.029(9) -0.001(9) C17 0.053(4) 0.026(4) 0.028(4) -0.018(3) -0.017(3) 0.006(3) C18 0.040(4) 0.047(4) 0.019(3) -0.022(4) -0.004(3) -0.006(3) C19 0.068(5) 0.046(4) 0.057(4) -0.007(4) -0.030(4) -0.028(4) C20 0.036(4) 0.037(4) 0.035(4) -0.012(3) -0.010(3) -0.012(3) C21 0.044(5) 0.066(5) 0.056(4) -0.029(4) -0.003(3) -0.022(4) C22 0.059(5) 0.045(4) 0.042(4) -0.018(4) 0.007(3) -0.022(4) C23 0.161(9) 0.065(6) 0.069(6) -0.065(6) -0.059(6) 0.006(5) C24 0.075(6) 0.069(5) 0.028(4) -0.040(5) -0.017(4) -0.009(4) C25 0.043(5) 0.126(8) 0.099(6) -0.022(6) 0.005(5) -0.091(6) C26 0.059(7) 0.117(9) 0.144(8) 0.019(6) -0.034(6) -0.110(8) C27 0.096(7) 0.059(6) 0.081(6) -0.006(6) -0.025(5) -0.041(5) C28 0.070(6) 0.071(6) 0.088(6) -0.035(5) -0.019(5) -0.026(5) C29 0.066(6) 0.046(5) 0.098(6) -0.018(4) -0.051(5) -0.001(4) C31 0.13(13) 0.11(12) 0.07(9) -0.02(14) -0.03(11) -0.03(11) C32 0.056(10) 0.069(11) 0.052(9) -0.034(9) -0.008(7) -0.030(8) C33 0.08(10) 0.06(8) 0.07(8) 0.00(10) -0.01(8) -0.04(9) C34 0.072(12) 0.037(9) 0.071(10) 0.006(8) -0.032(9) -0.025(8) C35 0.15(12) 0.10(12) 0.13(10) 0.01(15) -0.10(15) -0.06(12) C36 0.027(8) 0.070(11) 0.089(11) -0.010(8) 0.009(7) -0.064(10) C37 0.04(9) 0.14(14) 0.13(13) -0.01(12) -0.01(10) -0.07(15) C38 0.16(2) 0.044(10) 0.079(12) -0.009(13) -0.094(13) -0.019(10) C39 0.090(16) 0.23(3) 0.055(13) -0.039(19) -0.037(11) -0.029(16) C40 0.117(17) 0.18(2) 0.047(11) -0.108(17) 0.028(10) -0.054(13) Li1 0.043(6) 0.017(5) 0.026(5) -0.004(5) -0.014(4) -0.004(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Te1 Te1 2.7768(8) yes . 2_775 Te1 P1 2.4970(18) yes . . Te2 P2 2.3957(18) yes . . Te2 Li1 2.848(12) yes . . P1 P2 2.5493(15) yes . . P1 N1 1.510(6) yes . . P1 N2 1.693(4) yes . . P1 N3 1.679(4) yes . . P2 N2 1.702(4) yes . . P2 N3 1.712(4) yes . . P2 N4 1.566(5) yes . . P2 Li1 2.852(7) yes . . N1 C1 1.445(7) yes . . N2 C9 1.500(7) yes . . N3 C5 1.485(6) yes . . N4 C13 1.483(10) yes . . N4 Li1 2.008(9) yes . . N5 C17 1.498(6) yes . . N5 C19 1.459(11) yes . . N5 C20 1.475(9) yes . . N5 Li1 2.171(9) yes . . N6 C18 1.473(7) yes . . N6 C21 1.478(10) yes . . N6 C22 1.471(10) yes . . N6 Li1 2.140(9) yes . . C1 C2 1.507(15) yes . . C1 C3 1.516(8) yes . . C1 C4 1.523(9) yes . . C5 C6 1.529(6) yes . . C5 C7 1.530(10) yes . . C5 C8 1.527(10) yes . . C9 C10 1.515(8) yes . . C9 C11 1.518(13) yes . . C9 C12 1.543(7) yes . . C13 C14a 1.543(10) yes . . C13 C14b 1.549(16) yes . . C13 C15a 1.517(14) yes . . C13 C15b 1.592(17) yes . . C13 C16a 1.548(10) yes . . C13 C16b 1.513(15) yes . . C17 C18 1.504(10) yes . . C23 C24 1.451(12) yes . . C24 C25 1.381(10) yes . . C24 C29 1.376(14) yes . . C25 C26 1.414(16) yes . . C26 C27 1.371(18) yes . . C27 C28 1.358(12) yes . . C28 C29 1.402(13) yes . . C31 C32 1.40(3) yes . . C31 C39 1.39(3) yes . . C31 C40 1.43(4) yes . . C32 C33 1.39(3) yes . . C32 C37 1.42(6) yes . . C32 C31A 1.377(13) yes . . C32 C33A 1.394(11) yes . . C32 C37A 1.395(11) yes . . C33 C34 1.41(3) yes . . C33 C38 1.41(3) yes . . C33 C39 1.38(4) yes . . C34 C35 1.41(3) yes . . C34 C33A 1.395(12) yes . . C34 C35A 1.395(10) yes . . C35 C36 1.40(3) yes . . C35 C38 1.35(4) yes . . C36 C37 1.37(4) yes . . C36 C35A 1.395(13) yes . . C36 C37A 1.394(10) yes . . C37 C38 1.40(5) yes . . C37 C40 1.42(4) yes . . C38 C35B 1.326(14) yes . . C38 C33B 1.395(10) yes . . C38 C37B 1.395(10) yes . . C39 C33B 1.394(15) yes . . C39 C31B 1.394(14) yes . . C40 C31B 1.395(13) yes . . C40 C37B 1.395(8) yes . . C2 H2A 0.980 no . . C2 H2B 0.980 no . . C2 H2C 0.980 no . . C3 H3A 0.980 no . . C3 H3B 0.980 no . . C3 H3C 0.980 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C6 H6A 0.980 no . . C6 H6B 0.980 no . . C6 H6C 0.980 no . . C7 H7A 0.980 no . . C7 H7B 0.980 no . . C7 H7C 0.980 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14a H14A 0.980 no . . C14a H14B 0.980 no . . C14a H14C 0.980 no . . C14b H14D 0.980 no . . C14b H14E 0.980 no . . C14b H14F 0.980 no . . C15a H15A 0.980 no . . C15a H15B 0.980 no . . C15a H15C 0.980 no . . C15b H15D 0.980 no . . C15b H15E 0.980 no . . C15b H15F 0.980 no . . C16a H16A 0.980 no . . C16a H16B 0.980 no . . C16a H16C 0.980 no . . C16b H16D 0.980 no . . C16b H16E 0.980 no . . C16b H16F 0.980 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18A 0.990 no . . C18 H18B 0.990 no . . C19 H19A 0.980 no . . C19 H19B 0.980 no . . C19 H19C 0.980 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C31 H31A 0.954 no . . C31 H31B 1.003 no . . C31 H31C 0.961 no . . C31 H31D 0.925 no . . C33 H33A 0.937 no . . C33 H33B 0.948 no . . C34 H34A 0.950 no . . C35 H35A 0.929 no . . C35 H35B 0.978 no . . C35 H35C 0.981 no . . C35 H35D 0.960 no . . C36 H36A 0.950 no . . C37 H37A 0.950 no . . C37 H37B 0.923 no . . C39 H39A 0.950 no . . C40 H40A 0.950 no . . H31A C31A 0.980 no . . H31B C31A 0.980 no . . H31C C31A 0.980 no . . H33A C33A 0.950 no . . H35A C35A 0.950 no . . H37A C37A 0.950 no . . H35B C35B 0.980 no . . H35C C35B 0.980 no . . H35D C35B 0.980 no . . H33B C33B 0.950 no . . H31D C31B 0.950 no . . H37B C37B 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Te1 Te1 P1 104.41(4) yes 2_775 . . P2 Te2 Li1 65.22(19) yes . . . Te1 P1 P2 122.34(8) yes . . . Te1 P1 N1 108.20(19) yes . . . Te1 P1 N2 113.4(2) yes . . . Te1 P1 N3 113.42(19) yes . . . P2 P1 N1 129.5(2) yes . . . P2 P1 N2 41.47(12) yes . . . P2 P1 N3 41.75(12) yes . . . N1 P1 N2 118.7(3) yes . . . N1 P1 N3 118.4(3) yes . . . N2 P1 N3 83.22(17) yes . . . Te2 P2 P1 122.28(8) yes . . . Te2 P2 N2 114.3(2) yes . . . Te2 P2 N3 112.99(18) yes . . . Te2 P2 N4 107.54(17) yes . . . Te2 P2 Li1 65.1(3) yes . . . P1 P2 N2 41.20(12) yes . . . P1 P2 N3 40.76(12) yes . . . P1 P2 N4 130.17(19) yes . . . P1 P2 Li1 170.7(3) yes . . . N2 P2 N3 81.96(16) yes . . . N2 P2 N4 119.1(3) yes . . . N2 P2 Li1 143.9(2) yes . . . N3 P2 N4 119.5(3) yes . . . N3 P2 Li1 133.1(3) yes . . . N4 P2 Li1 42.8(3) yes . . . P1 N1 C1 152.3(5) yes . . . P1 N2 P2 97.33(19) yes . . . P1 N2 C9 130.3(3) yes . . . P2 N2 C9 131.6(3) yes . . . P1 N3 P2 97.49(19) yes . . . P1 N3 C5 131.3(3) yes . . . P2 N3 C5 131.1(3) yes . . . P2 N4 C13 130.7(3) yes . . . P2 N4 Li1 105.2(5) yes . . . C13 N4 Li1 123.8(5) yes . . . C17 N5 C19 110.4(5) yes . . . C17 N5 C20 109.0(5) yes . . . C17 N5 Li1 102.7(4) yes . . . C19 N5 C20 107.9(5) yes . . . C19 N5 Li1 117.9(5) yes . . . C20 N5 Li1 108.7(5) yes . . . C18 N6 C21 110.1(5) yes . . . C18 N6 C22 109.6(6) yes . . . C18 N6 Li1 100.5(4) yes . . . C21 N6 C22 108.2(5) yes . . . C21 N6 Li1 118.0(6) yes . . . C22 N6 Li1 110.2(5) yes . . . N1 C1 C2 106.5(5) yes . . . N1 C1 C3 113.1(5) yes . . . N1 C1 C4 109.7(5) yes . . . C2 C1 C3 108.4(6) yes . . . C2 C1 C4 110.7(6) yes . . . C3 C1 C4 108.4(5) yes . . . N3 C5 C6 110.5(4) yes . . . N3 C5 C7 109.3(4) yes . . . N3 C5 C8 110.4(6) yes . . . C6 C5 C7 108.5(6) yes . . . C6 C5 C8 108.4(5) yes . . . C7 C5 C8 109.8(5) yes . . . N2 C9 C10 109.3(5) yes . . . N2 C9 C11 110.7(5) yes . . . N2 C9 C12 107.9(4) yes . . . C10 C9 C11 110.5(5) yes . . . C10 C9 C12 110.6(5) yes . . . C11 C9 C12 107.8(6) yes . . . N4 C13 C14a 115.5(7) yes . . . N4 C13 C14b 113.3(10) yes . . . N4 C13 C15a 110.7(6) yes . . . N4 C13 C15b 102.1(9) yes . . . N4 C13 C16a 107.2(7) yes . . . N4 C13 C16b 108.9(10) yes . . . C14a C13 C15a 108.1(8) yes . . . C14a C13 C16a 106.1(6) yes . . . C14b C13 C15b 108.5(11) yes . . . C14b C13 C16b 112.7(9) yes . . . C15a C13 C16a 108.9(8) yes . . . C15b C13 C16b 110.9(10) yes . . . N5 C17 C18 111.9(5) yes . . . N6 C18 C17 112.4(6) yes . . . C23 C24 C25 121.4(10) yes . . . C23 C24 C29 122.1(7) yes . . . C25 C24 C29 116.5(9) yes . . . C24 C25 C26 122.5(11) yes . . . C25 C26 C27 119.1(8) yes . . . C26 C27 C28 119.3(10) yes . . . C27 C28 C29 121.2(11) yes . . . C24 C29 C28 121.3(7) yes . . . C39 C31 C40 113(2) yes . . . C31 C32 C33 121.1(14) yes . . . C31 C32 C37 122(2) yes . . . C31 C32 C31A 1.3(17) yes . . . C31 C32 C33A 121.8(11) yes . . . C31 C32 C37A 121.5(12) yes . . . C33 C32 C37 117(3) yes . . . C33 C32 C31A 121.8(11) yes . . . C33 C32 C33A 0.7(7) yes . . . C33 C32 C37A 117.0(13) yes . . . C37 C32 C31A 121.3(18) yes . . . C37 C32 C33A 116(2) yes . . . C37 C32 C37A 1(3) yes . . . C31A C32 C33A 122.4(7) yes . . . C31A C32 C37A 120.7(7) yes . . . C33A C32 C37A 116.4(8) yes . . . C32 C33 C34 126.1(19) yes . . . C38 C33 C39 117.8(16) yes . . . C33 C34 C35 113.8(17) yes . . . C33 C34 C33A 0.5(10) yes . . . C33 C34 C35A 113.0(11) yes . . . C35 C34 C33A 113.4(16) yes . . . C35 C34 C35A 1(2) yes . . . C33A C34 C35A 112.5(8) yes . . . C34 C35 C36 121(3) yes . . . C35 C36 C37 123(3) yes . . . C35 C36 C35A 1(2) yes . . . C35 C36 C37A 121.9(13) yes . . . C37 C36 C35A 122(2) yes . . . C37 C36 C37A 1(3) yes . . . C35A C36 C37A 121.2(7) yes . . . C32 C37 C36 118(4) yes . . . C38 C37 C40 118(3) yes . . . C33 C38 C35 117.5(17) yes . . . C33 C38 C37 117(3) yes . . . C33 C38 C35B 117.3(11) yes . . . C33 C38 C33B 0.4(11) yes . . . C33 C38 C37B 116.0(11) yes . . . C35 C38 C37 125(3) yes . . . C35 C38 C35B 1(3) yes . . . C35 C38 C33B 117.2(14) yes . . . C35 C38 C37B 126.3(15) yes . . . C37 C38 C35B 125(3) yes . . . C37 C38 C33B 118(2) yes . . . C37 C38 C37B 1.4(14) yes . . . C35B C38 C33B 117.0(7) yes . . . C35B C38 C37B 126.5(7) yes . . . C33B C38 C37B 116.4(8) yes . . . C31 C39 C33 123(2) yes . . . C31 C39 C33B 122.7(18) yes . . . C31 C39 C31B 1.6(18) yes . . . C33 C39 C33B 0.5(10) yes . . . C33 C39 C31B 121.3(15) yes . . . C33B C39 C31B 121.1(11) yes . . . C31 C40 C37 120(3) yes . . . C31 C40 C31B 0.9(17) yes . . . C31 C40 C37B 119.5(12) yes . . . C37 C40 C31B 120(3) yes . . . C37 C40 C37B 1(3) yes . . . C31B C40 C37B 119.3(8) yes . . . Te2 Li1 P2 49.71(16) yes . . . Te2 Li1 N4 81.5(4) yes . . . Te2 Li1 N5 111.6(5) yes . . . Te2 Li1 N6 112.0(6) yes . . . P2 Li1 N4 32.0(2) yes . . . P2 Li1 N5 135.4(4) yes . . . P2 Li1 N6 136.3(4) yes . . . N4 Li1 N5 135.9(6) yes . . . N4 Li1 N6 128.8(5) yes . . . N5 Li1 N6 86.6(3) yes . . . C32 C33A C34 127.1(7) yes . . . C34 C35A C36 122.2(8) yes . . . C32 C37A C36 118.2(7) yes . . . C38 C33B C39 118.0(9) yes . . . C39 C31B C40 115.1(9) yes . . . C38 C37B C40 119.9(7) yes . . . C1 C2 H2A 109.479 no . . . C1 C2 H2B 109.471 no . . . C1 C2 H2C 109.469 no . . . H2A C2 H2B 109.468 no . . . H2A C2 H2C 109.471 no . . . H2B C2 H2C 109.468 no . . . C1 C3 H3A 109.467 no . . . C1 C3 H3B 109.473 no . . . C1 C3 H3C 109.479 no . . . H3A C3 H3B 109.471 no . . . H3A C3 H3C 109.469 no . . . H3B C3 H3C 109.468 no . . . C1 C4 H4A 109.471 no . . . C1 C4 H4B 109.471 no . . . C1 C4 H4C 109.466 no . . . H4A C4 H4B 109.476 no . . . H4A C4 H4C 109.471 no . . . H4B C4 H4C 109.472 no . . . C5 C6 H6A 109.473 no . . . C5 C6 H6B 109.464 no . . . C5 C6 H6C 109.470 no . . . H6A C6 H6B 109.480 no . . . H6A C6 H6C 109.467 no . . . H6B C6 H6C 109.473 no . . . C5 C7 H7A 109.461 no . . . C5 C7 H7B 109.464 no . . . C5 C7 H7C 109.474 no . . . H7A C7 H7B 109.474 no . . . H7A C7 H7C 109.478 no . . . H7B C7 H7C 109.477 no . . . C5 C8 H8A 109.467 no . . . C5 C8 H8B 109.466 no . . . C5 C8 H8C 109.469 no . . . H8A C8 H8B 109.477 no . . . H8A C8 H8C 109.468 no . . . H8B C8 H8C 109.480 no . . . C9 C10 H10A 109.475 no . . . C9 C10 H10B 109.476 no . . . C9 C10 H10C 109.473 no . . . H10A C10 H10B 109.473 no . . . H10A C10 H10C 109.463 no . . . H10B C10 H10C 109.467 no . . . C9 C11 H11A 109.469 no . . . C9 C11 H11B 109.469 no . . . C9 C11 H11C 109.461 no . . . H11A C11 H11B 109.474 no . . . H11A C11 H11C 109.476 no . . . H11B C11 H11C 109.479 no . . . C9 C12 H12A 109.473 no . . . C9 C12 H12B 109.476 no . . . C9 C12 H12C 109.472 no . . . H12A C12 H12B 109.463 no . . . H12A C12 H12C 109.469 no . . . H12B C12 H12C 109.474 no . . . C13 C14a H14A 109.470 no . . . C13 C14a H14B 109.468 no . . . C13 C14a H14C 109.470 no . . . H14A C14a H14B 109.471 no . . . H14A C14a H14C 109.475 no . . . H14B C14a H14C 109.474 no . . . C13 C14b H14D 109.475 no . . . C13 C14b H14E 109.470 no . . . C13 C14b H14F 109.471 no . . . H14D C14b H14E 109.470 no . . . H14D C14b H14F 109.472 no . . . H14E C14b H14F 109.470 no . . . C13 C15a H15A 109.471 no . . . C13 C15a H15B 109.465 no . . . C13 C15a H15C 109.472 no . . . H15A C15a H15B 109.476 no . . . H15A C15a H15C 109.468 no . . . H15B C15a H15C 109.475 no . . . C13 C15b H15D 109.472 no . . . C13 C15b H15E 109.461 no . . . C13 C15b H15F 109.471 no . . . H15D C15b H15E 109.473 no . . . H15D C15b H15F 109.478 no . . . H15E C15b H15F 109.472 no . . . C13 C16a H16A 109.475 no . . . C13 C16a H16B 109.464 no . . . C13 C16a H16C 109.466 no . . . H16A C16a H16B 109.477 no . . . H16A C16a H16C 109.473 no . . . H16B C16a H16C 109.473 no . . . C13 C16b H16D 109.472 no . . . C13 C16b H16E 109.469 no . . . C13 C16b H16F 109.469 no . . . H16D C16b H16E 109.476 no . . . H16D C16b H16F 109.481 no . . . H16E C16b H16F 109.461 no . . . N5 C17 H17A 109.232 no . . . N5 C17 H17B 109.239 no . . . C18 C17 H17A 109.232 no . . . C18 C17 H17B 109.233 no . . . H17A C17 H17B 107.916 no . . . N6 C18 H18A 109.128 no . . . N6 C18 H18B 109.131 no . . . C17 C18 H18A 109.128 no . . . C17 C18 H18B 109.126 no . . . H18A C18 H18B 107.862 no . . . N5 C19 H19A 109.462 no . . . N5 C19 H19B 109.461 no . . . N5 C19 H19C 109.467 no . . . H19A C19 H19B 109.477 no . . . H19A C19 H19C 109.481 no . . . H19B C19 H19C 109.480 no . . . N5 C20 H20A 109.472 no . . . N5 C20 H20B 109.476 no . . . N5 C20 H20C 109.477 no . . . H20A C20 H20B 109.466 no . . . H20A C20 H20C 109.467 no . . . H20B C20 H20C 109.469 no . . . N6 C21 H21A 109.463 no . . . N6 C21 H21B 109.475 no . . . N6 C21 H21C 109.468 no . . . H21A C21 H21B 109.468 no . . . H21A C21 H21C 109.482 no . . . H21B C21 H21C 109.472 no . . . N6 C22 H22A 109.458 no . . . N6 C22 H22B 109.469 no . . . N6 C22 H22C 109.468 no . . . H22A C22 H22B 109.480 no . . . H22A C22 H22C 109.471 no . . . H22B C22 H22C 109.482 no . . . C24 C23 H23A 109.470 no . . . C24 C23 H23B 109.473 no . . . C24 C23 H23C 109.470 no . . . H23A C23 H23B 109.476 no . . . H23A C23 H23C 109.470 no . . . H23B C23 H23C 109.469 no . . . C24 C25 H25 118.742 no . . . C26 C25 H25 118.750 no . . . C25 C26 H26 120.477 no . . . C27 C26 H26 120.462 no . . . C26 C27 H27 120.365 no . . . C28 C27 H27 120.382 no . . . C27 C28 H28 119.378 no . . . C29 C28 H28 119.376 no . . . C24 C29 H29 119.332 no . . . C28 C29 H29 119.350 no . . . C32 C31 H31A 109.284 no . . . C32 C31 H31B 106.269 no . . . C32 C31 H31C 108.839 no . . . C39 C31 H31D 125.307 no . . . C40 C31 H31D 121.273 no . . . H31A C31 H31B 109.710 no . . . H31A C31 H31C 113.357 no . . . H31B C31 H31C 109.134 no . . . C32 C33 H33A 117.486 no . . . C34 C33 H33A 116.385 no . . . C38 C33 H33B 119.851 no . . . C39 C33 H33B 122.325 no . . . C33 C34 H34A 123.305 no . . . C35 C34 H34A 122.909 no . . . H34A C34 C33A 123.738 no . . . H34A C34 C35A 123.741 no . . . C34 C35 H35A 119.571 no . . . C36 C35 H35A 119.760 no . . . C38 C35 H35B 107.951 no . . . C38 C35 H35C 107.729 no . . . C38 C35 H35D 109.077 no . . . H35B C35 H35C 109.580 no . . . H35B C35 H35D 111.347 no . . . H35C C35 H35D 111.036 no . . . C35 C36 H36A 118.657 no . . . C37 C36 H36A 118.633 no . . . H36A C36 C35A 119.409 no . . . H36A C36 C37A 119.413 no . . . C32 C37 H37A 118.553 no . . . C36 C37 H37A 123.289 no . . . C38 C37 H37B 122.328 no . . . C40 C37 H37B 119.658 no . . . C31 C39 H39A 117.885 no . . . C33 C39 H39A 119.266 no . . . H39A C39 C33B 119.443 no . . . H39A C39 C31B 119.454 no . . . C31 C40 H40A 120.207 no . . . C37 C40 H40A 119.942 no . . . H40A C40 C31B 120.326 no . . . H40A C40 C37B 120.329 no . . . C32 C31A H31A 109.475 no . . . C32 C31A H31B 109.468 no . . . C32 C31A H31C 109.473 no . . . H31A C31A H31B 109.477 no . . . H31A C31A H31C 109.465 no . . . H31B C31A H31C 109.469 no . . . C32 C33A H33A 116.453 no . . . C34 C33A H33A 116.460 no . . . C34 C35A H35A 118.920 no . . . C36 C35A H35A 118.922 no . . . C32 C37A H37A 120.916 no . . . C36 C37A H37A 120.914 no . . . C38 C35B H35B 109.472 no . . . C38 C35B H35C 109.476 no . . . C38 C35B H35D 109.473 no . . . H35B C35B H35C 109.473 no . . . H35B C35B H35D 109.467 no . . . H35C C35B H35D 109.465 no . . . C38 C33B H33B 121.006 no . . . C39 C33B H33B 121.011 no . . . C39 C31B H31D 122.447 no . . . C40 C31B H31D 122.451 no . . . C38 C37B H37B 120.028 no . . . C40 C37B H37B 120.025 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Te1 Te1 P1 P2 1.84(6) no 2_775 . . . Te1 Te1 P1 N1 -178.12(5) no 2_775 . . . Te1 Te1 P1 N2 48.04(6) no 2_775 . . . Te1 Te1 P1 N3 -44.68(8) no 2_775 . . . P1 Te1 Te1 P1 180(51920) no . . 2_775 2_775 P2 Te2 Li1 P2 0.00(3) no . . . . P2 Te2 Li1 N4 -4.27(15) no . . . . P2 Te2 Li1 N5 131.9(4) no . . . . P2 Te2 Li1 N6 -132.8(4) no . . . . Li1 Te2 P2 P1 -173.5(2) no . . . . Li1 Te2 P2 N2 140.2(2) no . . . . Li1 Te2 P2 N3 -128.4(2) no . . . . Li1 Te2 P2 N4 5.68(19) no . . . . Li1 Te2 P2 Li1 0.00(19) no . . . . Te1 P1 P2 Te2 -1.27(10) no . . . . Te1 P1 P2 N2 89.66(9) no . . . . Te1 P1 P2 N3 -89.83(8) no . . . . Te1 P1 P2 N4 179.70(7) no . . . . Te1 P1 N1 C1 8.4(7) no . . . . Te1 P1 N2 P2 -113.0(2) no . . . . Te1 P1 N2 C9 58.1(5) no . . . . Te1 P1 N3 P2 112.97(19) no . . . . Te1 P1 N3 C5 -63.8(5) no . . . . P2 P1 N1 C1 -171.5(6) no . . . . N1 P1 P2 Te2 178.7(2) no . . . . N1 P1 P2 N2 -90.4(3) no . . . . N1 P1 P2 N3 90.1(3) no . . . . N1 P1 P2 N4 -0.3(3) no . . . . P2 P1 N2 P2 0.00(7) no . . . . P2 P1 N2 C9 171.1(7) no . . . . N2 P1 P2 Te2 -90.9(3) no . . . . N2 P1 P2 N2 0.0(3) no . . . . N2 P1 P2 N3 -179.5(3) no . . . . N2 P1 P2 N4 90.0(3) no . . . . P2 P1 N3 P2 -0.00(7) no . . . . P2 P1 N3 C5 -176.7(7) no . . . . N3 P1 P2 Te2 88.6(3) no . . . . N3 P1 P2 N2 179.5(3) no . . . . N3 P1 P2 N3 -0.0(3) no . . . . N3 P1 P2 N4 -90.5(3) no . . . . N1 P1 N2 P2 118.4(3) no . . . . N1 P1 N2 C9 -70.5(6) no . . . . N2 P1 N1 C1 139.5(6) no . . . . N1 P1 N3 P2 -118.7(3) no . . . . N1 P1 N3 C5 64.6(6) no . . . . N3 P1 N1 C1 -122.4(7) no . . . . N2 P1 N3 P2 0.3(3) no . . . . N2 P1 N3 C5 -176.4(5) no . . . . N3 P1 N2 P2 -0.3(3) no . . . . N3 P1 N2 C9 170.8(5) no . . . . Te2 P2 N2 P1 112.0(2) no . . . . Te2 P2 N2 C9 -58.9(5) no . . . . Te2 P2 N3 P1 -113.34(19) no . . . . Te2 P2 N3 C5 63.4(5) no . . . . Te2 P2 N4 C13 178.9(3) no . . . . Te2 P2 N4 Li1 -7.6(2) no . . . . Te2 P2 Li1 Te2 0.000(11) no . . . . Te2 P2 Li1 N4 172.0(3) no . . . . Te2 P2 Li1 N5 -80.1(8) no . . . . Te2 P2 Li1 N6 79.8(8) no . . . . P1 P2 N2 P1 0.00(7) no . . . . P1 P2 N2 C9 -170.9(7) no . . . . P1 P2 N3 P1 -0.00(7) no . . . . P1 P2 N3 C5 176.8(7) no . . . . P1 P2 N4 C13 -2.0(5) no . . . . P1 P2 N4 Li1 171.55(8) no . . . . N2 P2 N3 P1 -0.3(3) no . . . . N2 P2 N3 C5 176.4(5) no . . . . N3 P2 N2 P1 0.3(3) no . . . . N3 P2 N2 C9 -170.6(5) no . . . . N2 P2 N4 C13 46.9(5) no . . . . N2 P2 N4 Li1 -139.6(2) no . . . . N4 P2 N2 P1 -119.1(3) no . . . . N4 P2 N2 C9 70.0(6) no . . . . N2 P2 Li1 Te2 -97.6(5) no . . . . N2 P2 Li1 N4 74.5(6) no . . . . N2 P2 Li1 N5 -177.7(6) no . . . . N2 P2 Li1 N6 -17.7(12) no . . . . Li1 P2 N2 P1 -167.6(5) no . . . . Li1 P2 N2 C9 21.5(9) no . . . . N3 P2 N4 C13 -50.6(4) no . . . . N3 P2 N4 Li1 122.9(2) no . . . . N4 P2 N3 P1 118.6(3) no . . . . N4 P2 N3 C5 -64.6(6) no . . . . N3 P2 Li1 Te2 98.9(4) no . . . . N3 P2 Li1 N4 -89.1(4) no . . . . N3 P2 Li1 N5 18.8(11) no . . . . N3 P2 Li1 N6 178.8(6) no . . . . Li1 P2 N3 P1 170.0(4) no . . . . Li1 P2 N3 C5 -13.3(8) no . . . . N4 P2 Li1 Te2 -172.0(4) no . . . . N4 P2 Li1 N4 0.0(2) no . . . . N4 P2 Li1 N5 107.9(9) no . . . . N4 P2 Li1 N6 -92.2(8) no . . . . Li1 P2 N4 C13 -173.5(6) no . . . . Li1 P2 N4 Li1 -0.0(3) no . . . . P1 N1 C1 C2 158.2(7) no . . . . P1 N1 C1 C3 39.3(11) no . . . . P1 N1 C1 C4 -81.9(8) no . . . . P1 N2 C9 C10 46.9(8) no . . . . P1 N2 C9 C11 -75.1(6) no . . . . P1 N2 C9 C12 167.2(4) no . . . . P2 N2 C9 C10 -145.0(4) no . . . . P2 N2 C9 C11 93.1(6) no . . . . P2 N2 C9 C12 -24.6(8) no . . . . P1 N3 C5 C6 -170.6(4) no . . . . P1 N3 C5 C7 -51.3(8) no . . . . P1 N3 C5 C8 69.5(7) no . . . . P2 N3 C5 C6 13.7(9) no . . . . P2 N3 C5 C7 133.0(5) no . . . . P2 N3 C5 C8 -106.2(5) no . . . . P2 N4 C13 C14a -20.2(6) no . . . . P2 N4 C13 C14b 32.6(6) no . . . . P2 N4 C13 C15a 103.1(4) no . . . . P2 N4 C13 C15b 149.0(3) no . . . . P2 N4 C13 C16a -138.3(3) no . . . . P2 N4 C13 C16b -93.6(4) no . . . . P2 N4 Li1 Te2 6.1(3) no . . . . P2 N4 Li1 P2 0.00(5) no . . . . P2 N4 Li1 N5 -106.2(8) no . . . . P2 N4 Li1 N6 117.6(7) no . . . . C13 N4 Li1 Te2 -179.7(4) no . . . . C13 N4 Li1 P2 174.1(6) no . . . . C13 N4 Li1 N5 67.9(9) no . . . . C13 N4 Li1 N6 -68.3(9) no . . . . Li1 N4 C13 C14a 167.3(4) no . . . . Li1 N4 C13 C14b -139.9(4) no . . . . Li1 N4 C13 C15a -69.4(5) no . . . . Li1 N4 C13 C15b -23.5(5) no . . . . Li1 N4 C13 C16a 49.2(6) no . . . . Li1 N4 C13 C16b 93.9(5) no . . . . C19 N5 C17 C18 -159.3(5) no . . . . C20 N5 C17 C18 82.4(6) no . . . . C17 N5 Li1 Te2 117.5(5) no . . . . C17 N5 Li1 P2 171.4(8) no . . . . C17 N5 Li1 N4 -142.2(8) no . . . . C17 N5 Li1 N6 5.1(6) no . . . . Li1 N5 C17 C18 -32.8(7) no . . . . C19 N5 Li1 Te2 -121.0(6) no . . . . C19 N5 Li1 P2 -67.1(10) no . . . . C19 N5 Li1 N4 -20.7(11) no . . . . C19 N5 Li1 N6 126.6(5) no . . . . C20 N5 Li1 Te2 2.1(6) no . . . . C20 N5 Li1 P2 56.0(10) no . . . . C20 N5 Li1 N4 102.4(9) no . . . . C20 N5 Li1 N6 -110.3(5) no . . . . C21 N6 C18 C17 76.9(6) no . . . . C22 N6 C18 C17 -164.2(4) no . . . . C18 N6 Li1 Te2 -89.6(5) no . . . . C18 N6 Li1 P2 -143.7(8) no . . . . C18 N6 Li1 N4 173.5(8) no . . . . C18 N6 Li1 N5 22.4(6) no . . . . Li1 N6 C18 C17 -48.2(7) no . . . . C21 N6 Li1 Te2 150.9(4) no . . . . C21 N6 Li1 P2 96.8(9) no . . . . C21 N6 Li1 N4 53.9(9) no . . . . C21 N6 Li1 N5 -97.2(5) no . . . . C22 N6 Li1 Te2 26.0(6) no . . . . C22 N6 Li1 P2 -28.1(10) no . . . . C22 N6 Li1 N4 -70.9(10) no . . . . C22 N6 Li1 N5 137.9(5) no . . . . N5 C17 C18 N6 59.5(7) no . . . . C23 C24 C25 C26 177.7(7) no . . . . C23 C24 C29 C28 179.5(7) no . . . . C25 C24 C29 C28 -2.0(11) no . . . . C29 C24 C25 C26 -0.8(12) no . . . . C24 C25 C26 C27 3.1(15) no . . . . C25 C26 C27 C28 -2.5(14) no . . . . C26 C27 C28 C29 -0.1(13) no . . . . C27 C28 C29 C24 2.5(13) no . . . . C32 C31 C39 C33 -17(2) no . . . . C32 C31 C39 C33B -17(2) no . . . . C39 C31 C32 C33 17(3) no . . . . C39 C31 C32 C37 -169.6(16) no . . . . C39 C31 C32 C33A 16(3) no . . . . C39 C31 C32 C37A -170.4(16) no . . . . C32 C31 C40 C37 -14(2) no . . . . C32 C31 C40 C37B -13(2) no . . . . C40 C31 C32 C33 -159.2(15) no . . . . C40 C31 C32 C37 14(2) no . . . . C40 C31 C32 C33A -159.5(15) no . . . . C40 C31 C32 C37A 14(2) no . . . . C39 C31 C40 C37 -18(4) no . . . . C39 C31 C40 C37B -17(4) no . . . . C40 C31 C39 C33 -13(4) no . . . . C40 C31 C39 C33B -13(4) no . . . . C31 C32 C33 C34 170(3) no . . . . C31 C32 C33 C38 177(3) no . . . . C31 C32 C33 C39 -17(3) no . . . . C31 C32 C37 C36 177(5) no . . . . C31 C32 C37 C38 -177(3) no . . . . C31 C32 C37 C40 -15(5) no . . . . C31 C32 C33A C34 169(3) no . . . . C31 C32 C37A C36 176(2) no . . . . C33 C32 C37 C36 -9(8) no . . . . C33 C32 C37 C38 -3(5) no . . . . C33 C32 C37 C40 159(2) no . . . . C37 C32 C33 C34 -4(6) no . . . . C37 C32 C33 C38 3(5) no . . . . C37 C32 C33 C39 169(4) no . . . . C31A C32 C33 C34 169(2) no . . . . C31A C32 C33 C38 175.9(13) no . . . . C31A C32 C33 C39 -18(2) no . . . . C33 C32 C37A C36 -11(3) no . . . . C37A C32 C33 C34 -3(4) no . . . . C37A C32 C33 C38 4.0(19) no . . . . C37A C32 C33 C39 170.1(12) no . . . . C31A C32 C37 C36 178(4) no . . . . C31A C32 C37 C38 -176.0(13) no . . . . C31A C32 C37 C40 -13(5) no . . . . C37 C32 C33A C34 -5(5) no . . . . C33A C32 C37 C36 -9(8) no . . . . C33A C32 C37 C38 -3(4) no . . . . C33A C32 C37 C40 159.7(13) no . . . . C31A C32 C33A C34 168.1(10) no . . . . C31A C32 C37A C36 177.2(10) no . . . . C33A C32 C37A C36 -10.5(15) no . . . . C37A C32 C33A C34 -4.1(15) no . . . . C32 C33 C34 C35 13(4) no . . . . C32 C33 C34 C35A 13(4) no . . . . C32 C33 C38 C35 -179.6(12) no . . . . C32 C33 C38 C37 -3(2) no . . . . C32 C33 C38 C35B 179.8(13) no . . . . C32 C33 C38 C37B -4(2) no . . . . C32 C33 C39 C31 17.1(18) no . . . . C32 C33 C39 C31B 17.7(18) no . . . . C34 C33 C38 C35 -6(2) no . . . . C34 C33 C38 C37 170.2(12) no . . . . C34 C33 C38 C35B -7(2) no . . . . C34 C33 C38 C37B 169.5(12) no . . . . C38 C33 C34 C35 5.7(18) no . . . . C38 C33 C34 C35A 6.2(18) no . . . . C38 C33 C39 C31 31(4) no . . . . C38 C33 C39 C31B 32(4) no . . . . C39 C33 C38 C35 167.4(19) no . . . . C39 C33 C38 C37 -16(4) no . . . . C39 C33 C38 C35B 166.8(19) no . . . . C39 C33 C38 C37B -17(4) no . . . . C33 C34 C35 C36 -9(6) no . . . . C33 C34 C35 C38 -6(3) no . . . . C33 C34 C35A C36 -10(3) no . . . . C35 C34 C33A C32 14(3) no . . . . C33A C34 C35 C36 -9(5) no . . . . C33A C34 C35 C38 -6(3) no . . . . C33A C34 C35A C36 -10.2(16) no . . . . C35A C34 C33A C32 14.3(16) no . . . . C34 C35 C36 C37 -4(6) no . . . . C34 C35 C36 C37A -5(6) no . . . . C34 C35 C38 C33 6(3) no . . . . C34 C35 C38 C37 -169.9(14) no . . . . C34 C35 C38 C33B 6(3) no . . . . C34 C35 C38 C37B -169.1(14) no . . . . C36 C35 C38 C33 -176.8(14) no . . . . C36 C35 C38 C37 7(3) no . . . . C36 C35 C38 C33B -176.5(14) no . . . . C36 C35 C38 C37B 8(3) no . . . . C38 C35 C36 C37 -7(3) no . . . . C38 C35 C36 C37A -8(3) no . . . . C35 C36 C37 C32 14(9) no . . . . C35 C36 C37 C38 7(6) no . . . . C35 C36 C37A C32 15(4) no . . . . C37 C36 C35A C34 -3(5) no . . . . C35A C36 C37 C32 13(9) no . . . . C35A C36 C37 C38 6(5) no . . . . C35A C36 C37A C32 14.1(18) no . . . . C37A C36 C35A C34 -3.2(19) no . . . . C32 C37 C38 C33 3(4) no . . . . C32 C37 C38 C35 179.2(14) no . . . . C32 C37 C38 C35B 179.9(14) no . . . . C32 C37 C38 C33B 3(4) no . . . . C32 C37 C40 C31 14(4) no . . . . C32 C37 C40 C31B 13(4) no . . . . C36 C37 C38 C33 176.6(14) no . . . . C36 C37 C38 C35 -7(5) no . . . . C36 C37 C38 C35B -7(5) no . . . . C36 C37 C38 C33B 176.3(14) no . . . . C38 C37 C40 C31 31(9) no . . . . C38 C37 C40 C31B 30(9) no . . . . C40 C37 C38 C33 -13(9) no . . . . C40 C37 C38 C35 163(4) no . . . . C40 C37 C38 C35B 163(4) no . . . . C40 C37 C38 C33B -14(9) no . . . . C33 C38 C37B C40 -12(3) no . . . . C35 C38 C33B C39 168(3) no . . . . C35 C38 C37B C40 163(3) no . . . . C37 C38 C33B C39 -16(5) no . . . . C35B C38 C33B C39 167.2(9) no . . . . C35B C38 C37B C40 163.4(10) no . . . . C33B C38 C37B C40 -12.7(16) no . . . . C37B C38 C33B C39 -16.3(14) no . . . . C31 C39 C33B C38 30(3) no . . . . C33 C39 C31B C40 -15(3) no . . . . C33B C39 C31B C40 -14.3(18) no . . . . C31B C39 C33B C38 30.8(17) no . . . . C31 C40 C37B C38 31(3) no . . . . C37 C40 C31B C39 -16(5) no . . . . C31B C40 C37B C38 29.6(19) no . . . . C37B C40 C31B C39 -15.4(18) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C3 3.511(6) no . . P1 C7 3.316(7) no . . P1 C8 3.484(5) no . . P1 C10 3.282(5) no . . P1 C11 3.543(9) no . . P2 C6 3.165(6) no . . P2 C12 3.164(6) no . . P2 C14a 3.209(14) no . . P2 C14b 3.21(3) no . . P2 C16b 3.56(2) no . . N1 C7 3.393(7) no . . N1 C10 3.433(7) no . . N1 C14a 3.536(11) no . . N2 C13 3.534(9) no . . N2 C14a 3.222(16) no . . N3 C13 3.573(8) no . . N3 C14b 3.23(3) no . . N4 C6 3.444(6) no . . N4 C12 3.427(8) no . . C12 C16b 3.43(3) no . . C15b Li1 3.01(3) no . . C16a Li1 3.332(17) no . . C17 C21 3.083(8) no . . C18 C20 3.134(7) no . . C24 C27 2.823(13) no . . C25 C28 2.722(17) no . . C26 C29 2.755(11) no . . C31 C38 2.87(3) no . . C32 C35 2.81(4) no . . C32 C35A 2.792(14) no . . C33 C36 2.70(3) no . . C33 C40 2.72(3) no . . C34 C37 2.86(5) no . . C34 C37A 2.860(11) no . . C35 C39 3.60(4) no . . C36 C33A 2.683(11) no . . C37 C39 2.72(6) no . . C38 C31B 2.844(14) no . . C39 C35B 3.574(15) no . . C39 C37B 2.692(14) no . . C40 C33B 2.725(12) no . . C4 C16b 3.560(15) no . 2_675 C15b C31 3.48(3) no . . C15b C31B 3.484(19) no . . C16b C4 3.560(15) no . 2_675 C31 C15b 3.48(3) no . . C34 C34 3.106(15) no . 2_656 C31B C15b 3.484(19) no . . Te1 H3B 3.0712 no . . Te1 H4A 3.5997 no . . Te1 H8A 3.4157 no . 2_775 Te1 H8B 3.0295 no . . Te1 H11A 3.0045 no . . Te1 H11A 3.4921 no . 2_775 Te1 H11B 3.4987 no . 2_775 Te2 H6B 3.2167 no . . Te2 H11B 3.3642 no . . Te2 H12A 3.2928 no . . Te2 H20C 3.4254 no . . Te2 H22B 3.3872 no . . P1 H3A 3.5768 no . . P1 H3B 3.3783 no . . P1 H4A 3.4750 no . . P1 H7B 3.0894 no . . P1 H7C 3.3591 no . . P1 H8B 3.1819 no . . P1 H10A 3.4287 no . . P1 H10B 2.9451 no . . P1 H11A 3.2511 no . . P1 H14A 3.2801 no . . P1 H14C 3.3150 no . . P1 H14D 2.8806 no . . P2 H6A 3.1047 no . . P2 H6B 2.9399 no . . P2 H11B 3.4871 no . . P2 H12A 2.8688 no . . P2 H12B 3.1753 no . . P2 H14A 2.9567 no . . P2 H14C 3.3053 no . . P2 H15A 3.5060 no . . P2 H14D 2.8812 no . . P2 H14F 3.4044 no . . P2 H16D 3.2395 no . . N1 H2A 2.5483 no . . N1 H2B 2.5642 no . . N1 H2C 3.2209 no . . N1 H3A 2.6818 no . . N1 H3B 2.6856 no . . N1 H3C 3.2994 no . . N1 H4A 2.6294 no . . N1 H4B 2.6283 no . . N1 H4C 3.2684 no . . N1 H7B 2.9736 no . . N1 H7C 3.1930 no . . N1 H10A 3.3063 no . . N1 H10B 2.9345 no . . N1 H14A 3.2275 no . . N1 H14C 2.9366 no . . N1 H14D 2.6550 no . . N2 H10A 2.6517 no . . N2 H10B 2.6449 no . . N2 H10C 3.3070 no . . N2 H11A 2.6794 no . . N2 H11B 2.6741 no . . N2 H11C 3.3244 no . . N2 H12A 2.6384 no . . N2 H12B 2.6531 no . . N2 H12C 3.3099 no . . N2 H14A 2.5461 no . . N2 H14C 3.3089 no . . N2 H14D 2.9529 no . . N2 H16D 3.2942 no . . N3 H6A 2.6735 no . . N3 H6B 2.6717 no . . N3 H6C 3.3164 no . . N3 H7A 3.2986 no . . N3 H7B 2.7202 no . . N3 H7C 2.5865 no . . N3 H8A 2.6711 no . . N3 H8B 2.6670 no . . N3 H8C 3.3139 no . . N3 H14A 3.5128 no . . N3 H14C 3.2070 no . . N3 H14D 2.6814 no . . N3 H14F 3.1288 no . . N4 H6A 2.9570 no . . N4 H6B 3.2930 no . . N4 H12A 3.1473 no . . N4 H12B 3.0363 no . . N4 H14A 2.6402 no . . N4 H14B 3.3497 no . . N4 H14C 2.9372 no . . N4 H15A 2.4187 no . . N4 H15B 3.0628 no . . N4 H15C 3.1538 no . . N4 H16A 2.4773 no . . N4 H16B 2.8071 no . . N4 H16C 3.2610 no . . N4 H14D 2.6841 no . . N4 H14E 3.3558 no . . N4 H14F 2.8007 no . . N4 H15D 2.4331 no . . N4 H15E 2.7172 no . . N4 H15F 3.2354 no . . N4 H16D 2.3799 no . . N4 H16E 3.0071 no . . N4 H16F 3.1491 no . . N5 H18A 3.3322 no . . N5 H18B 2.6967 no . . N5 H21C 3.4864 no . . N5 H15D 3.1836 no . . N6 H17A 3.3153 no . . N6 H17B 2.6896 no . . N6 H20C 3.5884 no . . N6 H16A 3.5157 no . . N6 H16B 3.5844 no . . N6 H15D 3.2887 no . . C1 H7B 3.4185 no . . C1 H10B 3.5737 no . . C2 H3A 2.6221 no . . C2 H3B 3.3031 no . . C2 H3C 2.6497 no . . C2 H4A 3.3343 no . . C2 H4B 2.6662 no . . C2 H4C 2.7051 no . . C2 H14C 3.4154 no . . C2 H14D 3.4413 no . . C3 H2A 3.3050 no . . C3 H2B 2.6414 no . . C3 H2C 2.6260 no . . C3 H4A 2.6784 no . . C3 H4B 3.3156 no . . C3 H4C 2.6190 no . . C3 H7B 3.0918 no . . C4 H2A 2.6836 no . . C4 H2B 3.3379 no . . C4 H2C 2.6797 no . . C4 H3A 3.3180 no . . C4 H3B 2.6591 no . . C4 H3C 2.6340 no . . C4 H10B 3.0278 no . . C5 H14D 3.4728 no . . C5 H14F 3.2993 no . . C6 H7A 2.5939 no . . C6 H7B 3.3283 no . . C6 H7C 2.7393 no . . C6 H8A 2.6663 no . . C6 H8B 3.3306 no . . C6 H8C 2.6531 no . . C6 H19B 3.3265 no . . C6 H20A 3.4554 no . . C6 H15A 2.9756 no . . C6 H14F 3.2006 no . . C7 H2B 3.4657 no . . C7 H3A 3.2132 no . . C7 H6A 2.6609 no . . C7 H6B 3.3342 no . . C7 H6C 2.6667 no . . C7 H8A 3.3479 no . . C7 H8B 2.6924 no . . C7 H8C 2.6809 no . . C7 H14D 3.3635 no . . C7 H14F 3.0799 no . . C8 H6A 3.3303 no . . C8 H6B 2.6693 no . . C8 H6C 2.6512 no . . C8 H7A 2.7480 no . . C8 H7B 2.6302 no . . C8 H7C 3.3435 no . . C8 H11A 3.3456 no . 2_775 C9 H14A 3.0191 no . . C9 H16D 3.3446 no . . C10 H4B 3.2666 no . . C10 H11A 2.6891 no . . C10 H11B 3.3362 no . . C10 H11C 2.6761 no . . C10 H12A 3.3559 no . . C10 H12B 2.6973 no . . C10 H12C 2.7187 no . . C10 H14A 3.0324 no . . C11 H8B 3.4175 no . 2_775 C11 H10A 3.3365 no . . C11 H10B 2.7009 no . . C11 H10C 2.6636 no . . C11 H12A 2.6596 no . . C11 H12B 3.3252 no . . C11 H12C 2.6511 no . . C12 H10A 2.6879 no . . C12 H10B 3.3612 no . . C12 H10C 2.7149 no . . C12 H11A 3.3298 no . . C12 H11B 2.6345 no . . C12 H11C 2.6635 no . . C12 H22A 3.4986 no . . C12 H14A 3.0923 no . . C12 H16A 3.3653 no . . C12 H16D 2.4913 no . . C13 H6A 3.3553 no . . C13 H12B 3.3032 no . . C14a H2A 3.5753 no . . C14a H10A 3.2548 no . . C14a H12B 3.1771 no . . C14a H15A 3.2110 no . . C14a H15B 2.4043 no . . C14a H15C 3.0184 no . . C14a H16A 2.8625 no . . C14a H16B 3.2867 no . . C14a H16C 2.4633 no . . C14b H6A 3.1302 no . . C14b H7C 2.8508 no . . C14b H15D 3.3750 no . . C14b H15E 2.6041 no . . C14b H15F 2.8772 no . . C14b H16D 3.1567 no . . C14b H16E 3.2150 no . . C14b H16F 2.4903 no . . C15a H6A 2.7596 no . . C15a H14A 3.3084 no . . C15a H14B 2.8037 no . . C15a H14C 2.5356 no . . C15a H16A 3.3101 no . . C15a H16B 2.5293 no . . C15a H16C 2.8591 no . . C15b H6A 3.4217 no . . C15b H19C 3.0500 no . . C15b H21C 3.5266 no . . C15b H14D 3.3884 no . . C15b H14E 2.8491 no . . C15b H14F 2.6070 no . . C15b H16D 3.2173 no . . C15b H16E 2.4738 no . . C15b H16F 3.1810 no . . C16a H12B 3.2507 no . . C16a H21A 3.1077 no . . C16a H21C 3.3859 no . . C16a H14A 2.8182 no . . C16a H14B 2.4907 no . . C16a H14C 3.3031 no . . C16a H15A 3.0720 no . . C16a H15B 3.1975 no . . C16a H15C 2.4140 no . . C16b H12B 2.5092 no . . C16b H14D 2.8424 no . . C16b H14E 2.6650 no . . C16b H14F 3.3713 no . . C16b H15D 2.8616 no . . C16b H15E 3.3803 no . . C16b H15F 2.6597 no . . C17 H19A 2.6113 no . . C17 H19B 3.2776 no . . C17 H19C 2.6236 no . . C17 H20A 3.2740 no . . C17 H20B 2.6030 no . . C17 H20C 2.6103 no . . C17 H21B 3.3596 no . . C17 H21C 2.8298 no . . C18 H20B 3.5203 no . . C18 H20C 2.8320 no . . C18 H21A 3.2604 no . . C18 H21B 2.5492 no . . C18 H21C 2.6802 no . . C18 H22A 3.2540 no . . C18 H22B 2.5624 no . . C18 H22C 2.6357 no . . C19 H17A 2.7788 no . . C19 H17B 2.4847 no . . C19 H20A 2.5595 no . . C19 H20B 2.5648 no . . C19 H20C 3.2271 no . . C19 H15A 3.2916 no . . C19 H15D 3.1671 no . . C19 H15E 3.2056 no . . C20 H6B 3.4751 no . . C20 H17A 2.4689 no . . C20 H17B 3.2439 no . . C20 H18B 2.8601 no . . C20 H19A 2.5566 no . . C20 H19B 2.5592 no . . C20 H19C 3.2302 no . . C21 H17B 2.7942 no . . C21 H18A 2.5005 no . . C21 H18B 3.2530 no . . C21 H22A 2.6126 no . . C21 H22B 3.2422 no . . C21 H22C 2.5381 no . . C21 H16A 3.2223 no . . C21 H16B 3.0709 no . . C21 H15D 3.1674 no . . C22 H12A 3.5363 no . . C22 H18A 2.7126 no . . C22 H18B 2.4802 no . . C22 H21A 2.5133 no . . C22 H21B 2.6440 no . . C22 H21C 3.2377 no . . C23 H25 2.6246 no . . C23 H29 2.6434 no . . C24 H26 3.2997 no . . C24 H28 3.2693 no . . C25 H23A 2.7228 no . . C25 H23B 2.7122 no . . C25 H23C 3.2638 no . . C25 H27 3.2655 no . . C25 H29 3.2096 no . . C26 H28 3.2119 no . . C27 H25 3.2492 no . . C27 H29 3.2515 no . . C28 H26 3.2163 no . . C29 H23A 3.0995 no . . C29 H23B 3.0923 no . . C29 H23C 2.5205 no . . C29 H25 3.2056 no . . C29 H27 3.2646 no . . C31 H33A 2.5841 no . . C31 H37A 2.6435 no . . C31 H33B 3.2567 no . . C31 H37B 3.2575 no . . C32 H34A 3.3469 no . . C32 H36A 3.2434 no . . C33 H31A 2.4547 no . . C33 H31B 3.0074 no . . C33 H31C 3.0861 no . . C33 H35A 3.2042 no . . C33 H37A 3.2447 no . . C33 H35B 2.3227 no . . C33 H35C 2.9961 no . . C33 H35D 2.9569 no . . C33 H31D 3.2781 no . . C33 H37B 3.2416 no . . C34 H36A 3.2881 no . . C35 H33A 3.1886 no . . C35 H37A 3.2950 no . . C35 H33B 2.5378 no . . C35 H37B 2.6968 no . . C36 H34A 3.3104 no . . C37 H31A 3.2444 no . . C37 H31B 2.6735 no . . C37 H31C 2.6783 no . . C37 H33A 3.2352 no . . C37 H35A 3.2600 no . . C37 H35B 3.2098 no . . C37 H35C 2.6738 no . . C37 H35D 2.6741 no . . C37 H33B 3.2455 no . . C37 H31D 3.2999 no . . C38 H39A 3.2067 no . . C38 H40A 3.2357 no . . C39 H40A 3.2168 no . . C40 H39A 3.2136 no . . Li1 H6B 3.3936 no . . Li1 H17B 3.2464 no . . Li1 H18B 2.9887 no . . Li1 H19B 3.2846 no . . Li1 H19C 3.2305 no . . Li1 H20A 3.1575 no . . Li1 H20C 2.9852 no . . Li1 H21A 3.3734 no . . Li1 H21C 3.1407 no . . Li1 H22A 3.1264 no . . Li1 H22B 3.0282 no . . Li1 H15A 3.1570 no . . Li1 H16A 3.1935 no . . Li1 H16B 3.1487 no . . Li1 H15D 2.3770 no . . Li1 H15E 3.2496 no . . H2A H3A 3.5267 no . . H2A H3C 3.5403 no . . H2A H4A 3.5633 no . . H2A H4B 2.4860 no . . H2A H4C 3.0038 no . . H2A H14C 2.9339 no . . H2A H14D 3.0838 no . . H2A H14E 3.5164 no . . H2B H3A 2.4342 no . . H2B H3B 3.5292 no . . H2B H3C 2.9499 no . . H2B H4B 3.5645 no . . H2B H4C 3.5914 no . . H2B H7B 3.1054 no . . H2B H7C 2.9168 no . . H2B H14C 3.1866 no . . H2B H14D 3.1718 no . . H2C H3A 2.8864 no . . H2C H3B 3.5308 no . . H2C H3C 2.4474 no . . H2C H4A 3.5795 no . . H2C H4B 2.9398 no . . H2C H4C 2.5236 no . . H3A H4A 3.5746 no . . H3A H4C 3.5176 no . . H3A H7B 2.3022 no . . H3A H7C 3.3824 no . . H3B H4A 2.5004 no . . H3B H4B 3.5658 no . . H3B H4C 2.9044 no . . H3B H7B 3.3533 no . . H3C H4A 2.9553 no . . H3C H4B 3.5183 no . . H3C H4C 2.4096 no . . H4A H10B 2.7188 no . . H4B H10A 3.0676 no . . H4B H10B 2.6048 no . . H6A H7A 2.8323 no . . H6A H7B 3.5856 no . . H6A H7C 2.5547 no . . H6A H8A 3.5657 no . . H6A H8C 3.5469 no . . H6A H19B 2.9298 no . . H6A H15A 2.0239 no . . H6A H15B 2.8227 no . . H6A H15C 3.5773 no . . H6A H14D 3.3841 no . . H6A H14F 2.3963 no . . H6A H15E 2.7560 no . . H6B H7A 3.5091 no . . H6B H8A 2.4844 no . . H6B H8B 3.5670 no . . H6B H8C 2.9447 no . . H6B H19B 3.0926 no . . H6B H20A 2.6493 no . . H6B H15A 3.2689 no . . H6C H7A 2.4051 no . . H6C H7B 3.5205 no . . H6C H7C 3.0558 no . . H6C H8A 2.9375 no . . H6C H8B 3.5471 no . . H6C H8C 2.4508 no . . H6C H19B 3.4225 no . . H6C H15A 3.5367 no . . H7A H8B 3.0666 no . . H7A H8C 2.5659 no . . H7A H14F 3.5792 no . . H7B H8A 3.5410 no . . H7B H8B 2.4520 no . . H7B H8C 2.8743 no . . H7C H8B 3.5507 no . . H7C H8C 3.5991 no . . H7C H14C 2.9650 no . . H7C H15A 3.5397 no . . H7C H15B 2.9758 no . . H7C H14D 2.6220 no . . H7C H14E 3.4130 no . . H7C H14F 2.2435 no . . H8A H11A 3.1846 no . 2_775 H8B H11A 2.7903 no . 2_775 H8B H11B 3.3997 no . 2_775 H8B H11C 3.5572 no . 2_775 H8C H11A 3.5656 no . 2_775 H10A H11A 3.5881 no . . H10A H11C 3.5602 no . . H10A H12A 3.5755 no . . H10A H12B 2.5009 no . . H10A H12C 2.9869 no . . H10A H14A 2.3224 no . . H10A H14B 3.5815 no . . H10A H14C 3.5816 no . . H10A H14D 3.5913 no . . H10A H16D 3.2416 no . . H10A H16F 3.3225 no . . H10B H11A 2.5294 no . . H10B H11B 3.5908 no . . H10B H11C 2.9881 no . . H10B H12B 3.5862 no . . H10B H14A 3.5002 no . . H10C H11A 2.9518 no . . H10C H11B 3.5569 no . . H10C H11C 2.4752 no . . H10C H12B 2.9949 no . . H10C H12C 2.5529 no . . H11A H12A 3.5512 no . . H11A H12C 3.5584 no . . H11B H12A 2.4455 no . . H11B H12B 3.5367 no . . H11B H12C 2.9038 no . . H11C H12A 2.9589 no . . H11C H12B 3.5547 no . . H11C H12C 2.4674 no . . H12A H22A 2.7708 no . . H12A H22B 3.5108 no . . H12A H14A 3.5874 no . . H12A H16A 3.3560 no . . H12A H16D 2.7615 no . . H12B H22A 3.5342 no . . H12B H14A 2.4021 no . . H12B H14B 3.5987 no . . H12B H16A 2.5467 no . . H12B H16C 3.5831 no . . H12B H16D 1.5694 no . . H12B H16E 3.1297 no . . H12B H16F 2.8295 no . . H12C H16D 3.1243 no . . H17A H18A 2.3389 no . . H17A H18B 2.3450 no . . H17A H19A 2.6102 no . . H17A H19C 3.1363 no . . H17A H20A 3.4020 no . . H17A H20B 2.2776 no . . H17A H20C 2.6668 no . . H17B H18A 2.3461 no . . H17B H18B 2.8526 no . . H17B H19A 2.6663 no . . H17B H19B 3.4204 no . . H17B H19C 2.3125 no . . H17B H20B 3.3792 no . . H17B H20C 3.5564 no . . H17B H21B 3.0519 no . . H17B H21C 2.2792 no . . H17B H15D 3.3512 no . . H18A H21A 3.3890 no . . H18A H21B 2.2373 no . . H18A H21C 2.8318 no . . H18A H22A 3.5965 no . . H18A H22B 3.0013 no . . H18A H22C 2.5730 no . . H18B H20B 3.2704 no . . H18B H20C 2.2793 no . . H18B H21B 3.3812 no . . H18B H22A 3.3890 no . . H18B H22B 2.2462 no . . H18B H22C 2.7583 no . . H19A H20A 2.8432 no . . H19A H20B 2.3587 no . . H19A H20C 3.4560 no . . H19B H20A 2.3558 no . . H19B H20B 2.8550 no . . H19B H20C 3.4553 no . . H19B H15A 2.8583 no . . H19B H15D 3.3568 no . . H19B H15E 2.9673 no . . H19C H20A 3.4604 no . . H19C H20B 3.4631 no . . H19C H21C 3.4817 no . . H19C H15A 2.9868 no . . H19C H15C 3.4844 no . . H19C H15D 2.5670 no . . H19C H15E 2.6869 no . . H19C H15F 3.5414 no . . H21A H22A 2.3567 no . . H21A H22B 3.4422 no . . H21A H22C 2.7087 no . . H21A H16A 2.5674 no . . H21A H16B 2.7711 no . . H21A H15D 3.2254 no . . H21A H16E 3.2586 no . . H21B H22A 3.0139 no . . H21B H22B 3.5049 no . . H21B H22C 2.4171 no . . H21C H22A 3.4619 no . . H21C H22C 3.4695 no . . H21C H16A 3.2766 no . . H21C H16B 2.6366 no . . H21C H15D 2.6080 no . . H22A H16A 3.3322 no . . H23A H25 2.6652 no . . H23A H29 3.3127 no . . H23B H25 2.6665 no . . H23B H29 3.2978 no . . H23C H25 3.5578 no . . H23C H29 2.3196 no . . H25 H26 2.3530 no . . H26 H27 2.3330 no . . H27 H28 2.3047 no . . H28 H29 2.3341 no . . H14A H15B 3.3165 no . . H14A H16A 2.8778 no . . H14A H16C 2.8749 no . . H14B H15B 2.6869 no . . H14B H15C 3.0578 no . . H14B H16A 2.9844 no . . H14B H16B 3.2987 no . . H14B H16C 2.0963 no . . H14C H15A 3.1806 no . . H14C H15B 2.1180 no . . H14C H15C 3.2246 no . . H14C H16C 3.3189 no . . H15A H16B 2.9348 no . . H15B H16B 3.3850 no . . H15B H16C 3.3590 no . . H15C H16A 3.3484 no . . H15C H16B 2.1906 no . . H15C H16C 2.6202 no . . H14D H15E 3.4694 no . . H14D H16D 3.2116 no . . H14D H16F 2.6614 no . . H14E H15E 2.9830 no . . H14E H15F 2.8399 no . . H14E H16D 3.4411 no . . H14E H16E 3.1914 no . . H14E H16F 2.3263 no . . H14F H15D 3.4467 no . . H14F H15E 2.2871 no . . H14F H15F 3.0348 no . . H14F H16F 3.4282 no . . H15D H16D 3.3067 no . . H15D H16E 2.6232 no . . H15E H16E 3.4168 no . . H15F H16D 3.4826 no . . H15F H16E 2.3247 no . . H15F H16F 3.1140 no . . H31A H33A 2.2447 no . . H31A H37A 3.5515 no . . H31A C33A 2.4674 no . . H31A C37A 3.2161 no . . H31B H33A 3.2311 no . . H31B H37A 2.6168 no . . H31B C33A 3.0160 no . . H31B C37A 2.6420 no . . H31C H33A 3.2638 no . . H31C H37A 2.6656 no . . H31C C33A 3.0911 no . . H31C C37A 2.6565 no . . H33A H34A 2.3557 no . . H33A C31A 2.5831 no . . H33A C35A 3.1688 no . . H33A C37A 3.2168 no . . H34A H35A 2.3865 no . . H35A H36A 2.3217 no . . H35A C33A 3.1884 no . . H35A C37A 3.2763 no . . H36A H37A 2.3578 no . . H37A C31A 2.6125 no . . H37A C33A 3.2390 no . . H37A C35A 3.2805 no . . H35B H33B 2.1308 no . . H35B C33B 2.3083 no . . H35B C37B 3.2165 no . . H35C H33B 3.2588 no . . H35C H37B 2.6819 no . . H35C C33B 2.9789 no . . H35C C37B 2.6956 no . . H35D H33B 3.1142 no . . H35D H37B 2.8020 no . . H35D C33B 2.9434 no . . H35D C37B 2.6858 no . . H33B H39A 2.3910 no . . H33B C35B 2.5225 no . . H33B C31B 3.2466 no . . H33B C37B 3.2322 no . . H39A H31D 2.3800 no . . H31D H40A 2.3947 no . . H31D C33B 3.2881 no . . H31D C37B 3.2717 no . . H40A H37B 2.3873 no . . H37B C35B 2.6845 no . . H37B C33B 3.2315 no . . H37B C31B 3.2282 no . . Te2 H17A 3.3710 no . 2_766 Te2 H18B 3.3860 no . 2_766 Te2 H20B 3.4517 no . 2_766 Te2 H20C 3.4071 no . 2_766 Te2 H35D 3.5760 no . 1_565 C2 H27 3.5659 no . 2_665 C3 H17A 3.3813 no . 1_564 C3 H17B 3.4474 no . 1_564 C3 H36A 3.3400 no . 2_765 C3 H37A 3.5743 no . 2_765 C3 H37B 3.1961 no . 2_765 C4 H17B 3.3166 no . 1_564 C4 H16C 3.5738 no . 2_675 C4 H16D 3.4362 no . 2_675 C4 H16E 3.4363 no . 2_675 C4 H16F 3.2235 no . 2_675 C6 H7A 3.5020 no . 2_765 C6 H7C 3.4968 no . 2_765 C6 H29 3.0670 no . 1_655 C6 H15B 3.4625 no . 2_765 C6 H14F 3.5648 no . 2_765 C7 H6A 3.3623 no . 2_765 C7 H19B 2.9437 no . 2_765 C7 H19C 3.5369 no . 2_765 C7 H15A 3.2209 no . 2_765 C7 H15E 3.3303 no . 2_765 C7 H40A 3.2022 no . 2_765 C8 H23C 3.2421 no . 1_655 C8 H29 3.0535 no . 1_655 C8 H40A 3.2204 no . 2_765 C10 H2A 3.4783 no . 2_675 C10 H23A 3.5591 no . 2_675 C10 H14B 3.1446 no . 2_675 C10 H16F 3.3842 no . 2_675 C11 H26 3.3032 no . 1_565 C11 H35D 3.1567 no . 1_565 C12 H33A 3.1294 no . 2_666 C12 H35D 3.2860 no . 1_565 C12 H33B 3.3919 no . 2_666 C12 H39A 3.2882 no . 2_666 C14a H10A 3.5694 no . 2_675 C14a H10C 3.3916 no . 2_675 C14b H6C 3.5278 no . 2_765 C15a H6C 3.1847 no . 2_765 C15a H7A 2.8841 no . 2_765 C15a H25 3.5012 no . . C15b H7A 3.3265 no . 2_765 C15b H25 3.4612 no . . C15b H31D 2.7247 no . . C15b H40A 3.3033 no . . C16a H21B 2.9990 no . 2_666 C16a H23B 3.4966 no . . C16b H4B 2.8631 no . 2_675 C16b H4C 3.5364 no . 2_675 C16b H21B 3.5739 no . 2_666 C16b H23B 3.4402 no . . C17 H3B 3.4289 no . 1_546 C17 H3C 3.4798 no . 1_546 C17 H4A 3.5579 no . 1_546 C17 H4C 3.5367 no . 1_546 C18 H20C 3.5099 no . 2_766 C19 H7A 3.2051 no . 2_765 C19 H7B 3.4279 no . 2_765 C19 H31C 3.2490 no . . C20 H18B 3.2221 no . 2_766 C20 H20C 3.5401 no . 2_766 C20 H22B 3.1055 no . 2_766 C20 H35A 3.5329 no . 2_756 C20 H35C 3.3881 no . 2_756 C21 H21A 3.3462 no . 2_666 C21 H16B 3.3360 no . 2_666 C21 H16C 3.3556 no . 2_666 C21 H16E 3.3342 no . 2_666 C21 H31A 3.3797 no . 2_666 C22 H31A 3.4341 no . 2_666 C22 H35A 3.2626 no . 1_565 C22 H39A 3.3956 no . 2_666 C23 H8A 3.5067 no . 1_455 C23 H10B 3.3882 no . 2_675 C23 H18A 3.3630 no . 2_666 C23 H14B 3.5635 no . . C23 H16C 3.4272 no . . C24 H18A 3.5620 no . 2_666 C24 H22C 3.0045 no . 2_666 C25 H22C 3.0645 no . 2_666 C25 H23A 3.2119 no . 2_665 C25 H15C 3.5930 no . . C25 H15F 3.3563 no . . C25 H31B 3.1806 no . . C26 H11C 3.0568 no . 1_545 C26 H22C 3.1833 no . 2_666 C26 H23A 2.9674 no . 2_665 C26 H31B 3.0620 no . . C27 H10C 3.3530 no . 1_545 C27 H11C 3.3450 no . 1_545 C27 H22C 3.2633 no . 2_666 C27 H23A 3.2878 no . 2_665 C27 H34A 3.4661 no . 2_656 C27 H35B 3.4945 no . 2_656 C28 H20A 3.4024 no . 1_455 C28 H22C 3.1745 no . 2_666 C28 H14E 3.4322 no . 2_665 C29 H6B 3.4443 no . 1_455 C29 H6C 3.4216 no . 1_455 C29 H8A 3.4230 no . 1_455 C29 H8C 3.4103 no . 1_455 C29 H20A 3.5523 no . 1_455 C29 H22C 3.0187 no . 2_666 C31 H19C 3.1720 no . . C31 H21A 3.4462 no . 2_666 C31 H21C 3.4439 no . . C31 H26 3.2537 no . . C31 H15C 3.4878 no . . C31 H16B 3.3963 no . . C31 H15D 3.2161 no . . C31 H15F 3.0431 no . . C32 H2C 3.2462 no . 1_546 C32 H26 3.2176 no . . C33 H2C 2.9367 no . 1_546 C33 H12C 3.2373 no . 2_666 C33 H26 3.5800 no . . C33 H34A 2.7687 no . 2_656 C34 H2C 3.2037 no . 1_546 C34 H12C 3.4142 no . 2_666 C34 H27 3.3260 no . 2_656 C34 H33A 3.4304 no . 2_656 C34 H34A 2.4056 no . 2_656 C35 H2C 3.4278 no . 1_546 C35 H11B 3.2852 no . 1_545 C35 H12A 3.4686 no . 1_545 C35 H20B 3.2674 no . 2_756 C35 H22B 3.5705 no . 1_545 C35 H34A 3.5499 no . 2_656 C35 H33B 3.5981 no . 2_656 C36 H3B 3.5307 no . 2_765 C36 H11B 2.9754 no . 1_545 C36 H20B 3.4649 no . 2_756 C37 H3A 3.5220 no . 2_765 C37 H11B 3.4224 no . 1_545 C37 H26 3.5832 no . . C38 H2C 3.0447 no . 1_546 C38 H11B 3.4980 no . 1_545 C39 H2C 3.1785 no . 1_546 C39 H4C 3.3012 no . 1_546 C39 H12C 3.5416 no . 2_666 C39 H21A 3.4167 no . 2_666 C39 H22A 3.0083 no . 2_666 C40 H7B 3.5036 no . 2_765 C40 H8C 3.5520 no . 2_765 C40 H19C 2.9740 no . . C40 H26 3.0133 no . . C40 H15E 3.5428 no . . C40 H15F 3.4360 no . . H2A C10 3.4783 no . 2_675 H2A H10A 3.2098 no . 2_675 H2A H10C 2.9074 no . 2_675 H2A H12B 3.3651 no . 2_675 H2A H12C 3.0707 no . 2_675 H2A H27 3.0918 no . 2_665 H2A H28 3.5945 no . 2_665 H2B H19A 3.3845 no . 2_765 H2B H19B 3.4623 no . 2_765 H2B H27 3.4857 no . 2_665 H2B H28 3.0099 no . 2_665 H2B H35C 3.5680 no . 1_564 H2C C32 3.2462 no . 1_564 H2C C33 2.9367 no . 1_564 H2C C34 3.2037 no . 1_564 H2C C35 3.4278 no . 1_564 H2C C38 3.0447 no . 1_564 H2C C39 3.1785 no . 1_564 H2C H12C 3.4262 no . 2_675 H2C H27 3.5534 no . 2_665 H2C H33A 3.1057 no . 1_564 H2C H35B 3.3946 no . 1_564 H2C H35C 3.1721 no . 1_564 H2C H33B 3.2505 no . 1_564 H2C H39A 3.2513 no . 1_564 H2C C33A 2.9273 no . 1_564 H2C C35A 3.4058 no . 1_564 H2C C35B 3.4058 no . 1_564 H2C C33B 2.9273 no . 1_564 H3A C37 3.5220 no . 2_765 H3A H19A 3.1918 no . 2_765 H3A H36A 3.2958 no . 2_765 H3A H37A 2.8929 no . 2_765 H3A H37B 2.7242 no . 2_765 H3A C37A 3.5428 no . 2_765 H3A C37B 3.5428 no . 2_765 H3B C17 3.4289 no . 1_564 H3B C36 3.5307 no . 2_765 H3B H17A 2.7393 no . 1_564 H3B H17B 3.2018 no . 1_564 H3B H36A 2.7255 no . 2_765 H3B H37A 3.4102 no . 2_765 H3B H37B 2.8896 no . 2_765 H3C C17 3.4798 no . 1_564 H3C H17A 3.1470 no . 1_564 H3C H17B 2.8979 no . 1_564 H3C H19A 3.2779 no . 1_564 H3C H31C 3.5379 no . 1_564 H3C H36A 3.5017 no . 2_765 H3C H37B 3.5199 no . 2_765 H4A C17 3.5579 no . 1_564 H4A H17A 3.3626 no . 1_564 H4A H17B 3.0963 no . 1_564 H4A H18A 3.0426 no . 1_564 H4A H21B 3.5848 no . 1_564 H4A H23B 3.0586 no . 2_675 H4A H23C 3.5082 no . 2_675 H4A H16C 3.5317 no . 2_675 H4A H16E 3.5416 no . 2_675 H4A H16F 3.3596 no . 2_675 H4B C16b 2.8631 no . 2_675 H4B H10A 3.3928 no . 2_675 H4B H12B 3.0427 no . 2_675 H4B H14A 3.2681 no . 2_675 H4B H14B 3.2310 no . 2_675 H4B H16A 3.3122 no . 2_675 H4B H16C 3.1256 no . 2_675 H4B H16D 2.7152 no . 2_675 H4B H16E 2.9783 no . 2_675 H4B H16F 2.4328 no . 2_675 H4C C16b 3.5364 no . 2_675 H4C C17 3.5367 no . 1_564 H4C C39 3.3012 no . 1_564 H4C H17B 2.7124 no . 1_564 H4C H21B 3.4875 no . 1_564 H4C H21C 3.2402 no . 1_564 H4C H16A 3.4295 no . 2_675 H4C H16C 3.4915 no . 2_675 H4C H16D 3.3106 no . 2_675 H4C H16E 3.2473 no . 2_675 H4C H16F 3.4681 no . 2_675 H4C H31A 3.5609 no . 1_564 H4C H31C 3.2848 no . 1_564 H4C H39A 2.9307 no . 1_564 H6A C7 3.3623 no . 2_765 H6A H6A 3.3643 no . 2_765 H6A H6C 3.2866 no . 2_765 H6A H7A 2.7391 no . 2_765 H6A H7C 3.1205 no . 2_765 H6B C29 3.4443 no . 1_655 H6B H28 3.4579 no . 1_655 H6B H29 2.5909 no . 1_655 H6C C14b 3.5278 no . 2_765 H6C C15a 3.1847 no . 2_765 H6C C29 3.4216 no . 1_655 H6C H6A 3.2866 no . 2_765 H6C H7A 3.4329 no . 2_765 H6C H7C 2.9951 no . 2_765 H6C H28 3.1570 no . 1_655 H6C H29 2.7761 no . 1_655 H6C H15A 3.1206 no . 2_765 H6C H15B 2.5140 no . 2_765 H6C H15C 3.4839 no . 2_765 H6C H14E 3.5869 no . 2_765 H6C H14F 2.6622 no . 2_765 H6C H15E 3.4104 no . 2_765 H7A C6 3.5020 no . 2_765 H7A C15a 2.8841 no . 2_765 H7A C15b 3.3265 no . 2_765 H7A C19 3.2051 no . 2_765 H7A H6A 2.7391 no . 2_765 H7A H6C 3.4329 no . 2_765 H7A H19B 2.5548 no . 2_765 H7A H19C 3.0056 no . 2_765 H7A H15A 2.2546 no . 2_765 H7A H15B 2.9855 no . 2_765 H7A H15C 2.9781 no . 2_765 H7A H14F 3.2985 no . 2_765 H7A H15E 2.3576 no . 2_765 H7A H37A 3.5803 no . 2_765 H7A H40A 2.8107 no . 2_765 H7B C19 3.4279 no . 2_765 H7B C40 3.5036 no . 2_765 H7B H19A 3.5044 no . 2_765 H7B H19B 2.9566 no . 2_765 H7B H19C 3.2797 no . 2_765 H7B H37A 2.8503 no . 2_765 H7B H40A 2.8034 no . 2_765 H7B H37B 3.3120 no . 2_765 H7C C6 3.4968 no . 2_765 H7C H6A 3.1205 no . 2_765 H7C H6C 2.9951 no . 2_765 H7C H19B 2.8298 no . 2_765 H7C H15A 3.5522 no . 2_765 H8A C23 3.5067 no . 1_655 H8A C29 3.4230 no . 1_655 H8A H23C 2.5913 no . 1_655 H8A H29 2.5696 no . 1_655 H8B H37A 3.0456 no . 2_765 H8B H40A 2.9604 no . 2_765 H8B H37B 3.4340 no . 2_765 H8C C29 3.4103 no . 1_655 H8C C40 3.5520 no . 2_765 H8C H23C 3.0962 no . 1_655 H8C H25 3.5084 no . 2_765 H8C H26 3.5561 no . 2_765 H8C H29 2.7663 no . 1_655 H8C H15B 3.4751 no . 2_765 H8C H15C 3.3367 no . 2_765 H8C H15E 3.5480 no . 2_765 H8C H37A 3.5186 no . 2_765 H8C H40A 2.6999 no . 2_765 H10A C14a 3.5694 no . 2_675 H10A H2A 3.2098 no . 2_675 H10A H4B 3.3928 no . 2_675 H10A H10A 2.8918 no . 2_675 H10A H14A 3.2448 no . 2_675 H10A H14B 3.1368 no . 2_675 H10A H16F 3.2675 no . 2_675 H10B C23 3.3882 no . 2_675 H10B H23A 3.1853 no . 2_675 H10B H23B 3.1706 no . 2_675 H10B H23C 3.2384 no . 2_675 H10B H14B 3.0560 no . 2_675 H10B H16F 3.0750 no . 2_675 H10C C14a 3.3916 no . 2_675 H10C C27 3.3530 no . 1_565 H10C H2A 2.9074 no . 2_675 H10C H23A 3.0417 no . 2_675 H10C H27 2.8254 no . 1_565 H10C H14A 3.5195 no . 2_675 H10C H14B 2.7218 no . 2_675 H10C H14C 3.4427 no . 2_675 H10C H14E 3.3687 no . 2_675 H10C H16F 3.2441 no . 2_675 H11A H23A 3.5622 no . 2_675 H11A H23C 3.1364 no . 2_675 H11A H26 3.5356 no . 1_565 H11B C35 3.2852 no . 1_565 H11B C36 2.9754 no . 1_565 H11B C37 3.4224 no . 1_565 H11B C38 3.4980 no . 1_565 H11B H35A 3.4826 no . 1_565 H11B H36A 3.0085 no . 1_565 H11B H37A 3.5763 no . 1_565 H11B H35D 2.4233 no . 1_565 H11B H37B 3.3235 no . 1_565 H11B C35A 3.2972 no . 1_565 H11B C37A 3.4263 no . 1_565 H11B C35B 3.2972 no . 1_565 H11B C37B 3.4263 no . 1_565 H11C C26 3.0568 no . 1_565 H11C C27 3.3450 no . 1_565 H11C H23A 3.4736 no . 2_675 H11C H26 2.3763 no . 1_565 H11C H27 2.9494 no . 1_565 H11C H35D 3.1275 no . 1_565 H12A C35 3.4686 no . 1_565 H12A H33A 3.0799 no . 2_666 H12A H35A 3.2012 no . 1_565 H12A H35B 3.5605 no . 1_565 H12A H35D 2.6204 no . 1_565 H12A H33B 3.3752 no . 2_666 H12A H39A 3.2500 no . 2_666 H12A C35A 3.4907 no . 1_565 H12A C35B 3.4907 no . 1_565 H12B H2A 3.3651 no . 2_675 H12B H4B 3.0427 no . 2_675 H12B H33A 3.2481 no . 2_666 H12B H39A 2.9934 no . 2_666 H12C C33 3.2373 no . 2_666 H12C C34 3.4142 no . 2_666 H12C C39 3.5416 no . 2_666 H12C H2A 3.0707 no . 2_675 H12C H2C 3.4262 no . 2_675 H12C H27 2.9996 no . 1_565 H12C H33A 2.5728 no . 2_666 H12C H34A 3.1173 no . 2_666 H12C H35D 3.2223 no . 1_565 H12C H33B 2.6479 no . 2_666 H12C H39A 3.0706 no . 2_666 H12C C33A 3.2406 no . 2_666 H12C C33B 3.2406 no . 2_666 H17A Te2 3.3710 no . 2_766 H17A C3 3.3813 no . 1_546 H17A H3B 2.7393 no . 1_546 H17A H3C 3.1470 no . 1_546 H17A H4A 3.3626 no . 1_546 H17A H36A 3.0641 no . 2_756 H17B C3 3.4474 no . 1_546 H17B C4 3.3166 no . 1_546 H17B H3B 3.2018 no . 1_546 H17B H3C 2.8979 no . 1_546 H17B H4A 3.0963 no . 1_546 H17B H4C 2.7124 no . 1_546 H17B H31C 2.8587 no . . H17B H31D 3.5317 no . . H18A C23 3.3630 no . 2_666 H18A C24 3.5620 no . 2_666 H18A H4A 3.0426 no . 1_546 H18A H23B 2.9121 no . 2_666 H18A H23C 3.2057 no . 2_666 H18A H29 3.5451 no . 2_666 H18B Te2 3.3860 no . 2_766 H18B C20 3.2221 no . 2_766 H18B H20A 3.1369 no . 2_766 H18B H20B 3.5760 no . 2_766 H18B H20C 2.5354 no . 2_766 H19A H2B 3.3845 no . 2_765 H19A H3A 3.1918 no . 2_765 H19A H3C 3.2779 no . 1_546 H19A H7B 3.5044 no . 2_765 H19A H31C 3.5886 no . . H19A H36A 3.3398 no . 2_756 H19A H35C 3.1966 no . 2_756 H19B C7 2.9437 no . 2_765 H19B H2B 3.4623 no . 2_765 H19B H7A 2.5548 no . 2_765 H19B H7B 2.9566 no . 2_765 H19B H7C 2.8298 no . 2_765 H19B H28 3.5619 no . 1_655 H19C C7 3.5369 no . 2_765 H19C C31 3.1720 no . . H19C C40 2.9740 no . . H19C H7A 3.0056 no . 2_765 H19C H7B 3.2797 no . 2_765 H19C H31B 3.3324 no . . H19C H31C 2.2991 no . . H19C H37A 3.2453 no . . H19C H31D 3.0128 no . . H19C H40A 2.8111 no . . H19C C31A 3.1787 no . . H19C C31B 3.1787 no . . H20A C28 3.4024 no . 1_655 H20A C29 3.5523 no . 1_655 H20A H18B 3.1369 no . 2_766 H20A H22B 3.1148 no . 2_766 H20A H28 2.9030 no . 1_655 H20A H29 3.1638 no . 1_655 H20B Te2 3.4517 no . 2_766 H20B C35 3.2674 no . 2_756 H20B C36 3.4649 no . 2_756 H20B H18B 3.5760 no . 2_766 H20B H22B 2.8008 no . 2_766 H20B H35A 2.6279 no . 2_756 H20B H36A 2.9864 no . 2_756 H20B H35C 2.4457 no . 2_756 H20B H35D 3.3859 no . 2_756 H20B C35A 3.2783 no . 2_756 H20B C35B 3.2783 no . 2_756 H20C Te2 3.4071 no . 2_766 H20C C18 3.5099 no . 2_766 H20C C20 3.5401 no . 2_766 H20C H18B 2.5354 no . 2_766 H20C H20C 2.5602 no . 2_766 H20C H22B 2.8804 no . 2_766 H21A C21 3.3462 no . 2_666 H21A C31 3.4462 no . 2_666 H21A C39 3.4167 no . 2_666 H21A H21A 3.0105 no . 2_666 H21A H21B 3.5598 no . 2_666 H21A H21C 2.9578 no . 2_666 H21A H16B 3.1282 no . 2_666 H21A H16C 3.5992 no . 2_666 H21A H16E 3.5613 no . 2_666 H21A H31A 2.5957 no . 2_666 H21A H39A 2.8303 no . 2_666 H21A H31D 2.9210 no . 2_666 H21A C31A 3.4769 no . 2_666 H21A C31B 3.4769 no . 2_666 H21B C16a 2.9990 no . 2_666 H21B C16b 3.5739 no . 2_666 H21B H4A 3.5848 no . 1_546 H21B H4C 3.4875 no . 1_546 H21B H21A 3.5598 no . 2_666 H21B H23B 2.8746 no . 2_666 H21B H16A 3.1883 no . 2_666 H21B H16B 2.8126 no . 2_666 H21B H16C 2.5278 no . 2_666 H21B H15F 3.4242 no . 2_666 H21B H16E 2.6157 no . 2_666 H21B H31A 3.3970 no . 2_666 H21B H31D 3.4147 no . 2_666 H21C C31 3.4439 no . . H21C H4C 3.2402 no . 1_546 H21C H21A 2.9578 no . 2_666 H21C H16A 3.5136 no . 2_666 H21C H16B 3.5721 no . 2_666 H21C H16C 3.5379 no . 2_666 H21C H16E 3.3697 no . 2_666 H21C H31A 3.1981 no . . H21C H31C 2.8953 no . . H21C H31D 2.8093 no . . H21C C31A 3.4816 no . . H21C C31B 3.4816 no . . H22A C39 3.0083 no . 2_666 H22A H31A 2.8320 no . 2_666 H22A H33A 2.8348 no . 2_666 H22A H35A 3.0986 no . 1_565 H22A H35B 3.4329 no . 1_565 H22A H35D 3.5101 no . 1_565 H22A H33B 3.4724 no . 2_666 H22A H39A 2.5199 no . 2_666 H22B C20 3.1055 no . 2_766 H22B C35 3.5705 no . 1_565 H22B H20A 3.1148 no . 2_766 H22B H20B 2.8008 no . 2_766 H22B H20C 2.8804 no . 2_766 H22B H35A 2.6537 no . 1_565 H22B H35B 3.3832 no . 1_565 H22B H35C 3.4283 no . 1_565 H22B H35D 3.3717 no . 1_565 H22B C35A 3.5928 no . 1_565 H22B C35B 3.5928 no . 1_565 H22C C24 3.0045 no . 2_666 H22C C25 3.0645 no . 2_666 H22C C26 3.1833 no . 2_666 H22C C27 3.2633 no . 2_666 H22C C28 3.1745 no . 2_666 H22C C29 3.0187 no . 2_666 H22C H23B 3.5360 no . 2_666 H22C H25 3.5770 no . 2_666 H22C H29 3.4788 no . 2_666 H22C H31A 3.2381 no . 2_666 H22C H35A 3.5883 no . 1_565 H22C H39A 3.5530 no . 2_666 H23A C10 3.5591 no . 2_675 H23A C25 3.2119 no . 2_665 H23A C26 2.9674 no . 2_665 H23A C27 3.2878 no . 2_665 H23A H10B 3.1853 no . 2_675 H23A H10C 3.0417 no . 2_675 H23A H11A 3.5622 no . 2_675 H23A H11C 3.4736 no . 2_675 H23A H25 3.4872 no . 2_665 H23A H26 3.1535 no . 2_665 H23A H14B 3.1979 no . . H23A H14E 3.4541 no . . H23B C16a 3.4966 no . . H23B C16b 3.4402 no . . H23B H4A 3.0586 no . 2_675 H23B H10B 3.1706 no . 2_675 H23B H18A 2.9121 no . 2_666 H23B H21B 2.8746 no . 2_666 H23B H22C 3.5360 no . 2_666 H23B H14B 3.0114 no . . H23B H16C 2.5362 no . . H23B H15F 3.5348 no . . H23B H16E 3.0183 no . . H23B H16F 2.9868 no . . H23C C8 3.2421 no . 1_455 H23C H4A 3.5082 no . 2_675 H23C H8A 2.5913 no . 1_455 H23C H8C 3.0962 no . 1_455 H23C H10B 3.2384 no . 2_675 H23C H11A 3.1364 no . 2_675 H23C H18A 3.2057 no . 2_666 H25 C15a 3.5012 no . . H25 C15b 3.4612 no . . H25 H8C 3.5084 no . 2_765 H25 H22C 3.5770 no . 2_666 H25 H23A 3.4872 no . 2_665 H25 H15B 3.5468 no . . H25 H15C 2.6792 no . . H25 H16C 3.3571 no . . H25 H14E 3.5648 no . . H25 H15F 2.5465 no . . H25 H31B 2.8065 no . . H25 H31D 3.4474 no . . H25 H40A 3.5276 no . . H26 C11 3.3032 no . 1_545 H26 C31 3.2537 no . . H26 C32 3.2176 no . . H26 C33 3.5800 no . . H26 C37 3.5832 no . . H26 C40 3.0133 no . . H26 H8C 3.5561 no . 2_765 H26 H11A 3.5356 no . 1_545 H26 H11C 2.3763 no . 1_545 H26 H23A 3.1535 no . 2_665 H26 H31A 3.4880 no . . H26 H31B 2.5678 no . . H26 H31D 3.5923 no . . H26 H40A 3.0543 no . . H26 C31A 3.2223 no . . H26 C33A 3.5880 no . . H26 C37A 3.5553 no . . H26 C33B 3.5880 no . . H26 C31B 3.2223 no . . H26 C37B 3.5553 no . . H27 C2 3.5659 no . 2_665 H27 C34 3.3260 no . 2_656 H27 H2A 3.0918 no . 2_665 H27 H2B 3.4857 no . 2_665 H27 H2C 3.5534 no . 2_665 H27 H10C 2.8254 no . 1_545 H27 H11C 2.9494 no . 1_545 H27 H12C 2.9996 no . 1_545 H27 H34A 2.8696 no . 2_656 H27 H35B 3.0219 no . 2_656 H28 H2A 3.5945 no . 2_665 H28 H2B 3.0099 no . 2_665 H28 H6B 3.4579 no . 1_455 H28 H6C 3.1570 no . 1_455 H28 H19B 3.5619 no . 1_455 H28 H20A 2.9030 no . 1_455 H28 H15B 3.5170 no . 2_665 H28 H14E 3.1983 no . 2_665 H28 H14F 3.5606 no . 2_665 H29 C6 3.0670 no . 1_455 H29 C8 3.0535 no . 1_455 H29 H6B 2.5909 no . 1_455 H29 H6C 2.7761 no . 1_455 H29 H8A 2.5696 no . 1_455 H29 H8C 2.7663 no . 1_455 H29 H18A 3.5451 no . 2_666 H29 H20A 3.1638 no . 1_455 H29 H22C 3.4788 no . 2_666 H14A H4B 3.2681 no . 2_675 H14A H10A 3.2448 no . 2_675 H14A H10C 3.5195 no . 2_675 H14B C10 3.1446 no . 2_675 H14B C23 3.5635 no . . H14B H4B 3.2310 no . 2_675 H14B H10A 3.1368 no . 2_675 H14B H10B 3.0560 no . 2_675 H14B H10C 2.7218 no . 2_675 H14B H23A 3.1979 no . . H14B H23B 3.0114 no . . H14C H10C 3.4427 no . 2_675 H15A C7 3.2209 no . 2_765 H15A H6C 3.1206 no . 2_765 H15A H7A 2.2546 no . 2_765 H15A H7C 3.5522 no . 2_765 H15B C6 3.4625 no . 2_765 H15B H6C 2.5140 no . 2_765 H15B H7A 2.9855 no . 2_765 H15B H8C 3.4751 no . 2_765 H15B H25 3.5468 no . . H15B H28 3.5170 no . 2_665 H15C C25 3.5930 no . . H15C C31 3.4878 no . . H15C H6C 3.4839 no . 2_765 H15C H7A 2.9781 no . 2_765 H15C H8C 3.3367 no . 2_765 H15C H25 2.6792 no . . H15C H31B 2.7560 no . . H15C H31C 3.4011 no . . H15C C31A 3.4848 no . . H16A H4B 3.3122 no . 2_675 H16A H4C 3.4295 no . 2_675 H16A H21B 3.1883 no . 2_666 H16A H21C 3.5136 no . 2_666 H16B C21 3.3360 no . 2_666 H16B C31 3.3963 no . . H16B H21A 3.1282 no . 2_666 H16B H21B 2.8126 no . 2_666 H16B H21C 3.5721 no . 2_666 H16B H31A 3.3203 no . . H16B H31B 3.1613 no . . H16B H31C 3.1987 no . . H16B C31A 3.4173 no . . H16C C4 3.5738 no . 2_675 H16C C21 3.3556 no . 2_666 H16C C23 3.4272 no . . H16C H4A 3.5317 no . 2_675 H16C H4B 3.1256 no . 2_675 H16C H4C 3.4915 no . 2_675 H16C H21A 3.5992 no . 2_666 H16C H21B 2.5278 no . 2_666 H16C H21C 3.5379 no . 2_666 H16C H23B 2.5362 no . . H16C H25 3.3571 no . . H14E C28 3.4322 no . 2_665 H14E H6C 3.5869 no . 2_765 H14E H10C 3.3687 no . 2_675 H14E H23A 3.4541 no . . H14E H25 3.5648 no . . H14E H28 3.1983 no . 2_665 H14F C6 3.5648 no . 2_765 H14F H6C 2.6622 no . 2_765 H14F H7A 3.2985 no . 2_765 H14F H28 3.5606 no . 2_665 H15D C31 3.2161 no . . H15D H31D 2.4168 no . . H15D H40A 3.4490 no . . H15D C31B 3.2335 no . . H15E C7 3.3303 no . 2_765 H15E C40 3.5428 no . . H15E H6C 3.4104 no . 2_765 H15E H7A 2.3576 no . 2_765 H15E H8C 3.5480 no . 2_765 H15E H31D 3.0679 no . . H15E H40A 2.8960 no . . H15F C25 3.3563 no . . H15F C31 3.0431 no . . H15F C40 3.4360 no . . H15F H21B 3.4242 no . 2_666 H15F H23B 3.5348 no . . H15F H25 2.5465 no . . H15F H31D 2.3049 no . . H15F H40A 3.0428 no . . H15F C31B 3.0474 no . . H16D C4 3.4362 no . 2_675 H16D H4B 2.7152 no . 2_675 H16D H4C 3.3106 no . 2_675 H16D H39A 3.2161 no . 2_666 H16E C4 3.4363 no . 2_675 H16E C21 3.3342 no . 2_666 H16E H4A 3.5416 no . 2_675 H16E H4B 2.9783 no . 2_675 H16E H4C 3.2473 no . 2_675 H16E H21A 3.5613 no . 2_666 H16E H21B 2.6157 no . 2_666 H16E H21C 3.3697 no . 2_666 H16E H23B 3.0183 no . . H16F C4 3.2235 no . 2_675 H16F C10 3.3842 no . 2_675 H16F H4A 3.3596 no . 2_675 H16F H4B 2.4328 no . 2_675 H16F H4C 3.4681 no . 2_675 H16F H10A 3.2675 no . 2_675 H16F H10B 3.0750 no . 2_675 H16F H10C 3.2441 no . 2_675 H16F H23B 2.9868 no . . H31A C21 3.3797 no . 2_666 H31A C22 3.4341 no . 2_666 H31A H4C 3.5609 no . 1_546 H31A H21A 2.5957 no . 2_666 H31A H21B 3.3970 no . 2_666 H31A H21C 3.1981 no . . H31A H22A 2.8320 no . 2_666 H31A H22C 3.2381 no . 2_666 H31A H26 3.4880 no . . H31A H16B 3.3203 no . . H31B C25 3.1806 no . . H31B C26 3.0620 no . . H31B H19C 3.3324 no . . H31B H25 2.8065 no . . H31B H26 2.5678 no . . H31B H15C 2.7560 no . . H31B H16B 3.1613 no . . H31C C19 3.2490 no . . H31C H3C 3.5379 no . 1_546 H31C H4C 3.2848 no . 1_546 H31C H17B 2.8587 no . . H31C H19A 3.5886 no . . H31C H19C 2.2991 no . . H31C H21C 2.8953 no . . H31C H15C 3.4011 no . . H31C H16B 3.1987 no . . H33A C12 3.1294 no . 2_666 H33A C34 3.4304 no . 2_656 H33A H2C 3.1057 no . 1_546 H33A H12A 3.0799 no . 2_666 H33A H12B 3.2481 no . 2_666 H33A H12C 2.5728 no . 2_666 H33A H22A 2.8348 no . 2_666 H33A H34A 2.7007 no . 2_656 H34A C27 3.4661 no . 2_656 H34A C33 2.7687 no . 2_656 H34A C34 2.4056 no . 2_656 H34A C35 3.5499 no . 2_656 H34A H12C 3.1173 no . 2_666 H34A H27 2.8696 no . 2_656 H34A H33A 2.7007 no . 2_656 H34A H34A 1.9326 no . 2_656 H34A C33A 2.7733 no . 2_656 H34A C35A 3.5485 no . 2_656 H35A C20 3.5329 no . 2_756 H35A C22 3.2626 no . 1_545 H35A H11B 3.4826 no . 1_545 H35A H12A 3.2012 no . 1_545 H35A H20B 2.6279 no . 2_756 H35A H22A 3.0986 no . 1_545 H35A H22B 2.6537 no . 1_545 H35A H22C 3.5883 no . 1_545 H36A C3 3.3400 no . 2_765 H36A H3A 3.2958 no . 2_765 H36A H3B 2.7255 no . 2_765 H36A H3C 3.5017 no . 2_765 H36A H11B 3.0085 no . 1_545 H36A H17A 3.0641 no . 2_756 H36A H19A 3.3398 no . 2_756 H36A H20B 2.9864 no . 2_756 H37A C3 3.5743 no . 2_765 H37A H3A 2.8929 no . 2_765 H37A H3B 3.4102 no . 2_765 H37A H7A 3.5803 no . 2_765 H37A H7B 2.8503 no . 2_765 H37A H8B 3.0456 no . 2_765 H37A H8C 3.5186 no . 2_765 H37A H11B 3.5763 no . 1_545 H37A H19C 3.2453 no . . H35B C27 3.4945 no . 2_656 H35B H2C 3.3946 no . 1_546 H35B H12A 3.5605 no . 1_545 H35B H22A 3.4329 no . 1_545 H35B H22B 3.3832 no . 1_545 H35B H27 3.0219 no . 2_656 H35B H33B 2.9132 no . 2_656 H35C C20 3.3881 no . 2_756 H35C H2B 3.5680 no . 1_546 H35C H2C 3.1721 no . 1_546 H35C H19A 3.1966 no . 2_756 H35C H20B 2.4457 no . 2_756 H35C H22B 3.4283 no . 1_545 H35D Te2 3.5760 no . 1_545 H35D C11 3.1567 no . 1_545 H35D C12 3.2860 no . 1_545 H35D H11B 2.4233 no . 1_545 H35D H11C 3.1275 no . 1_545 H35D H12A 2.6204 no . 1_545 H35D H12C 3.2223 no . 1_545 H35D H20B 3.3859 no . 2_756 H35D H22A 3.5101 no . 1_545 H35D H22B 3.3717 no . 1_545 H35D H33B 3.5383 no . 2_656 H33B C12 3.3919 no . 2_666 H33B C35 3.5981 no . 2_656 H33B H2C 3.2505 no . 1_546 H33B H12A 3.3752 no . 2_666 H33B H12C 2.6479 no . 2_666 H33B H22A 3.4724 no . 2_666 H33B H35B 2.9132 no . 2_656 H33B H35D 3.5383 no . 2_656 H33B H33B 2.9397 no . 2_656 H39A C12 3.2882 no . 2_666 H39A C22 3.3956 no . 2_666 H39A H2C 3.2513 no . 1_546 H39A H4C 2.9307 no . 1_546 H39A H12A 3.2500 no . 2_666 H39A H12B 2.9934 no . 2_666 H39A H12C 3.0706 no . 2_666 H39A H21A 2.8303 no . 2_666 H39A H22A 2.5199 no . 2_666 H39A H22C 3.5530 no . 2_666 H39A H16D 3.2161 no . 2_666 H31D C15b 2.7247 no . . H31D H17B 3.5317 no . . H31D H19C 3.0128 no . . H31D H21A 2.9210 no . 2_666 H31D H21B 3.4147 no . 2_666 H31D H21C 2.8093 no . . H31D H25 3.4474 no . . H31D H26 3.5923 no . . H31D H15D 2.4168 no . . H31D H15E 3.0679 no . . H31D H15F 2.3049 no . . H40A C7 3.2022 no . 2_765 H40A C8 3.2204 no . 2_765 H40A C15b 3.3033 no . . H40A H7A 2.8107 no . 2_765 H40A H7B 2.8034 no . 2_765 H40A H8B 2.9604 no . 2_765 H40A H8C 2.6999 no . 2_765 H40A H19C 2.8111 no . . H40A H25 3.5276 no . . H40A H26 3.0543 no . . H40A H15D 3.4490 no . . H40A H15E 2.8960 no . . H40A H15F 3.0428 no . . H37B C3 3.1961 no . 2_765 H37B H3A 2.7242 no . 2_765 H37B H3B 2.8896 no . 2_765 H37B H3C 3.5199 no . 2_765 H37B H7B 3.3120 no . 2_765 H37B H8B 3.4340 no . 2_765 H37B H11B 3.3235 no . 1_545 C31A H19C 3.1787 no . . C31A H21A 3.4769 no . 2_666 C31A H21C 3.4816 no . . C31A H26 3.2223 no . . C31A H15C 3.4848 no . . C31A H16B 3.4173 no . . C33A H2C 2.9273 no . 1_546 C33A H12C 3.2406 no . 2_666 C33A H26 3.5880 no . . C33A H34A 2.7733 no . 2_656 C35A H2C 3.4058 no . 1_546 C35A H11B 3.2972 no . 1_545 C35A H12A 3.4907 no . 1_545 C35A H20B 3.2783 no . 2_756 C35A H22B 3.5928 no . 1_545 C35A H34A 3.5485 no . 2_656 C37A H3A 3.5428 no . 2_765 C37A H11B 3.4263 no . 1_545 C37A H26 3.5553 no . . C35B H2C 3.4058 no . 1_546 C35B H11B 3.2972 no . 1_545 C35B H12A 3.4907 no . 1_545 C35B H20B 3.2783 no . 2_756 C35B H22B 3.5928 no . 1_545 C33B H2C 2.9273 no . 1_546 C33B H12C 3.2406 no . 2_666 C33B H26 3.5880 no . . C31B H19C 3.1787 no . . C31B H21A 3.4769 no . 2_666 C31B H21C 3.4816 no . . C31B H26 3.2223 no . . C31B H15D 3.2335 no . . C31B H15F 3.0474 no . . C37B H3A 3.5428 no . 2_765 C37B H11B 3.4263 no . 1_545 C37B H26 3.5553 no . . data_3 _database_code_depnum_ccdc_archive 'CCDC 909220' #TrackingRef 'final.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H36 N4 P2 Te3' _chemical_formula_sum 'C16 H36 N4 P2 Te3' _chemical_formula_weight 729.23 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' P P 0.1023 0.0942 '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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_space_group_name_HALL '-C 2yc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.1490(2) _cell_length_b 14.2630(3) _cell_length_c 11.5420(3) _cell_angle_alpha 90.0000(9) _cell_angle_beta 107.3540(11) _cell_angle_gamma 90.0000(12) _cell_volume 5208.70(18) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 20122 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.4 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.860 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2768 _exptl_absorpt_coefficient_mu 3.469 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4328 _exptl_absorpt_correction_T_max 0.6810 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR590D, fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD (Nonius, FR540C)' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20105 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 27.42 _reflns_number_total 5894 _reflns_number_gt 5360 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1996)' _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. ; _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^)+(0.0140P)^2^+38.3894P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5894 _refine_ls_number_parameters 238 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0742 _refine_ls_wR_factor_gt 0.0715 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.149 _refine_ls_shift/su_max 0.001 _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 Te1 Te 0.050937(9) 0.58337(2) -0.07386(3) 0.02841(8) Uani 1 1 d . . . Te2 Te 0.096775(10) 0.66741(2) 0.29987(3) 0.03250(8) Uani 1 1 d . . . Te3 Te 0.024403(10) 0.63504(3) 0.11785(3) 0.03985(10) Uani 1 1 d . . . P1 P 0.10633(3) 0.71053(7) -0.04530(9) 0.01846(19) Uani 1 1 d . . . P2 P 0.13315(3) 0.76152(7) 0.17299(9) 0.0197(2) Uani 1 1 d . . . N1 N 0.11921(11) 0.7407(3) -0.1544(3) 0.0266(7) Uani 1 1 d . . . N2 N 0.14420(10) 0.6792(2) 0.0830(3) 0.0217(7) Uani 1 1 d . . . N3 N 0.09449(10) 0.7923(2) 0.0460(3) 0.0195(6) Uani 1 1 d . . . N4 N 0.16737(12) 0.8301(3) 0.2350(3) 0.0309(8) Uani 1 1 d . . . C1 C 0.11335(14) 0.7222(3) -0.2827(4) 0.0260(9) Uani 1 1 d . . . C2 C 0.15669(16) 0.7016(4) -0.2974(5) 0.0412(12) Uani 1 1 d . . . H2A H 0.1752 0.7537 -0.2672 0.062 Uiso 1 1 calc R . . H2B H 0.1540 0.6921 -0.3817 0.062 Uiso 1 1 calc R . . H2C H 0.1682 0.6462 -0.2524 0.062 Uiso 1 1 calc R . . C3 C 0.09537(17) 0.8103(4) -0.3545(5) 0.0404(11) Uani 1 1 d . . . H3A H 0.0680 0.8235 -0.3458 0.061 Uiso 1 1 calc R . . H3B H 0.0928 0.8006 -0.4387 0.061 Uiso 1 1 calc R . . H3C H 0.1140 0.8622 -0.3243 0.061 Uiso 1 1 calc R . . C4 C 0.08425(19) 0.6392(4) -0.3291(4) 0.0446(13) Uani 1 1 d . . . H4A H 0.0957 0.5844 -0.2826 0.067 Uiso 1 1 calc R . . H4B H 0.0819 0.6283 -0.4130 0.067 Uiso 1 1 calc R . . H4C H 0.0568 0.6523 -0.3211 0.067 Uiso 1 1 calc R . . C5 C 0.18250(14) 0.6208(3) 0.0991(4) 0.0289(9) Uani 1 1 d . . . C6 C 0.19784(16) 0.5853(4) 0.2303(4) 0.0412(12) Uani 1 1 d . . . H6A H 0.2058 0.6377 0.2846 0.062 Uiso 1 1 calc R . . H6B H 0.2218 0.5449 0.2401 0.062 Uiso 1 1 calc R . . H6C H 0.1755 0.5511 0.2485 0.062 Uiso 1 1 calc R . . C7 C 0.21666(15) 0.6797(4) 0.0696(5) 0.0433(12) Uani 1 1 d . . . H7A H 0.2069 0.6993 -0.0137 0.065 Uiso 1 1 calc R . . H7B H 0.2419 0.6429 0.0827 0.065 Uiso 1 1 calc R . . H7C H 0.2226 0.7339 0.1212 0.065 Uiso 1 1 calc R . . C8 C 0.17082(17) 0.5370(4) 0.0135(5) 0.0431(12) Uani 1 1 d . . . H8A H 0.1507 0.4985 0.0363 0.065 Uiso 1 1 calc R . . H8B H 0.1957 0.5009 0.0185 0.065 Uiso 1 1 calc R . . H8C H 0.1587 0.5588 -0.0682 0.065 Uiso 1 1 calc R . . C9 C 0.06994(14) 0.8803(3) 0.0149(4) 0.0294(9) Uani 1 1 d . . . C10 C 0.09733(17) 0.9538(3) -0.0217(5) 0.0398(11) Uani 1 1 d . . . H10A H 0.1225 0.9643 0.0446 0.060 Uiso 1 1 calc R . . H10B H 0.0818 1.0114 -0.0415 0.060 Uiso 1 1 calc R . . H10C H 0.1049 0.9320 -0.0911 0.060 Uiso 1 1 calc R . . C11 C 0.05757(17) 0.9130(4) 0.1261(5) 0.0437(12) Uani 1 1 d . . . H11A H 0.0401 0.8663 0.1471 0.066 Uiso 1 1 calc R . . H11B H 0.0423 0.9709 0.1078 0.066 Uiso 1 1 calc R . . H11C H 0.0826 0.9222 0.1931 0.066 Uiso 1 1 calc R . . C12 C 0.03037(16) 0.8607(4) -0.0902(5) 0.0442(13) Uani 1 1 d . . . H12A H 0.0384 0.8407 -0.1598 0.066 Uiso 1 1 calc R . . H12B H 0.0137 0.9167 -0.1098 0.066 Uiso 1 1 calc R . . H12C H 0.0141 0.8122 -0.0674 0.066 Uiso 1 1 calc R . . C13 C 0.19016(15) 0.8762(3) 0.3471(4) 0.0324(10) Uani 1 1 d . . . C14 C 0.1846(2) 0.9818(4) 0.3292(5) 0.0514(14) Uani 1 1 d . . . H14A H 0.1947 1.0011 0.2630 0.077 Uiso 1 1 calc R . . H14B H 0.2004 1.0135 0.4020 0.077 Uiso 1 1 calc R . . H14C H 0.1552 0.9975 0.3113 0.077 Uiso 1 1 calc R . . C15 C 0.1743(2) 0.8458(5) 0.4519(4) 0.0552(16) Uani 1 1 d . . . H15A H 0.1444 0.8562 0.4311 0.083 Uiso 1 1 calc R . . H15B H 0.1884 0.8816 0.5229 0.083 Uiso 1 1 calc R . . H15C H 0.1802 0.7804 0.4680 0.083 Uiso 1 1 calc R . . C16 C 0.23715(17) 0.8499(4) 0.3742(5) 0.0516(14) Uani 1 1 d . . . H16A H 0.2403 0.7832 0.3837 0.077 Uiso 1 1 calc R . . H16B H 0.2533 0.8803 0.4477 0.077 Uiso 1 1 calc R . . H16C H 0.2471 0.8699 0.3082 0.077 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 Te1 0.03085(15) 0.02893(15) 0.02589(15) -0.00370(11) 0.00915(11) -0.01194(12) Te2 0.03743(17) 0.04071(18) 0.02182(14) 0.00091(12) 0.01258(12) -0.01251(13) Te3 0.03091(16) 0.0592(2) 0.03432(17) -0.00966(15) 0.01712(13) -0.01945(15) P1 0.0196(5) 0.0178(5) 0.0183(5) -0.0003(4) 0.0061(4) -0.0013(4) P2 0.0189(5) 0.0218(5) 0.0181(5) 0.0007(4) 0.0053(4) -0.0014(4) N1 0.0304(19) 0.0271(18) 0.0235(18) -0.0020(14) 0.0099(15) -0.0068(15) N2 0.0201(16) 0.0234(17) 0.0208(16) 0.0017(13) 0.0050(13) 0.0021(13) N3 0.0172(15) 0.0210(16) 0.0197(16) 0.0007(12) 0.0045(13) 0.0017(13) N4 0.0277(19) 0.037(2) 0.0276(19) -0.0034(16) 0.0083(15) -0.0129(16) C1 0.036(2) 0.028(2) 0.0160(19) 0.0006(15) 0.0108(17) -0.0024(18) C2 0.047(3) 0.050(3) 0.034(3) 0.009(2) 0.025(2) 0.012(2) C3 0.051(3) 0.037(3) 0.036(3) 0.010(2) 0.017(2) 0.011(2) C4 0.066(4) 0.044(3) 0.028(2) -0.013(2) 0.020(2) -0.024(3) C5 0.026(2) 0.029(2) 0.031(2) 0.0043(18) 0.0071(18) 0.0119(18) C6 0.042(3) 0.040(3) 0.037(3) 0.008(2) 0.003(2) 0.018(2) C7 0.024(2) 0.056(3) 0.053(3) 0.003(3) 0.015(2) 0.008(2) C8 0.048(3) 0.038(3) 0.041(3) -0.005(2) 0.009(2) 0.016(2) C9 0.030(2) 0.025(2) 0.031(2) -0.0016(17) 0.0059(18) 0.0116(18) C10 0.054(3) 0.025(2) 0.041(3) 0.004(2) 0.015(2) 0.003(2) C11 0.043(3) 0.045(3) 0.045(3) -0.010(2) 0.016(2) 0.016(2) C12 0.037(3) 0.046(3) 0.040(3) -0.005(2) -0.005(2) 0.021(2) C13 0.034(2) 0.036(2) 0.024(2) -0.0042(18) 0.0052(18) -0.014(2) C14 0.065(4) 0.034(3) 0.055(3) -0.009(2) 0.018(3) -0.016(3) C15 0.069(4) 0.072(4) 0.023(2) -0.008(2) 0.011(3) -0.034(3) C16 0.037(3) 0.059(4) 0.048(3) 0.002(3) -0.004(2) -0.010(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 Te1 P1 2.5317(10) . ? Te1 Te3 2.7155(4) . ? Te2 P2 2.5405(10) . ? Te2 Te3 2.7158(4) . ? P1 N1 1.508(3) . ? P1 N2 1.691(3) . ? P1 N3 1.694(3) . ? P1 P2 2.5161(14) . ? P2 N4 1.507(4) . ? P2 N2 1.679(3) . ? P2 N3 1.692(3) . ? N1 C1 1.459(5) . ? N2 C5 1.483(5) . ? N3 C9 1.481(5) . ? N4 C13 1.448(5) . ? C1 C4 1.521(6) . ? C1 C2 1.524(6) . ? C1 C3 1.524(6) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C8 1.526(7) . ? C5 C7 1.528(7) . ? C5 C6 1.533(6) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C12 1.524(6) . ? C9 C10 1.526(7) . ? C9 C11 1.532(6) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C15 1.519(7) . ? C13 C14 1.524(7) . ? C13 C16 1.541(7) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? 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 P1 Te1 Te3 95.63(2) . . ? P2 Te2 Te3 96.06(3) . . ? Te1 Te3 Te2 104.500(14) . . ? N1 P1 N2 119.06(19) . . ? N1 P1 N3 119.91(18) . . ? N2 P1 N3 83.48(16) . . ? N1 P1 P2 130.57(14) . . ? N2 P1 P2 41.51(12) . . ? N3 P1 P2 41.98(11) . . ? N1 P1 Te1 118.07(14) . . ? N2 P1 Te1 104.18(12) . . ? N3 P1 Te1 106.28(12) . . ? P2 P1 Te1 111.31(4) . . ? N4 P2 N2 118.40(19) . . ? N4 P2 N3 120.7(2) . . ? N2 P2 N3 83.91(16) . . ? N4 P2 P1 130.85(15) . . ? N2 P2 P1 41.88(11) . . ? N3 P2 P1 42.04(11) . . ? N4 P2 Te2 119.25(15) . . ? N2 P2 Te2 102.47(12) . . ? N3 P2 Te2 105.62(12) . . ? P1 P2 Te2 109.74(4) . . ? C1 N1 P1 144.2(3) . . ? C5 N2 P2 130.7(3) . . ? C5 N2 P1 130.0(3) . . ? P2 N2 P1 96.61(17) . . ? C9 N3 P2 130.5(3) . . ? C9 N3 P1 130.2(3) . . ? P2 N3 P1 95.97(16) . . ? C13 N4 P2 146.9(3) . . ? N1 C1 C4 112.1(3) . . ? N1 C1 C2 107.6(4) . . ? C4 C1 C2 109.3(4) . . ? N1 C1 C3 108.4(4) . . ? C4 C1 C3 110.3(4) . . ? C2 C1 C3 109.1(4) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N2 C5 C8 108.5(4) . . ? N2 C5 C7 109.1(4) . . ? C8 C5 C7 110.4(4) . . ? N2 C5 C6 109.2(4) . . ? C8 C5 C6 109.0(4) . . ? C7 C5 C6 110.6(4) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 C12 108.5(4) . . ? N3 C9 C10 108.7(4) . . ? C12 C9 C10 110.4(4) . . ? N3 C9 C11 108.6(4) . . ? C12 C9 C11 109.9(4) . . ? C10 C9 C11 110.6(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 C15 111.7(4) . . ? N4 C13 C14 108.5(4) . . ? C15 C13 C14 109.5(5) . . ? N4 C13 C16 107.3(4) . . ? C15 C13 C16 109.7(5) . . ? C14 C13 C16 110.0(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.639 _refine_diff_density_min -1.532 _refine_diff_density_rms 0.114 data_4 _database_code_depnum_ccdc_archive 'CCDC 909221' #TrackingRef 'final.cif' _audit_creation_date 2012-04-03 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? _chemical_formula_sum 'C32 H74 N8 P4 Te2' _chemical_formula_moiety 'C32 H74 N8 P4 Te2' _chemical_formula_weight 950.09 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.232(4) _cell_length_b 14.228(4) _cell_length_c 24.627(8) _cell_angle_alpha 90.0000 _cell_angle_beta 104.587(12) _cell_angle_gamma 90.0000 _cell_volume 4487(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2841 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 26.59 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1944.00' _exptl_absorpt_coefficient_mu 1.474 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.187 _exptl_absorpt_correction_T_max 0.957 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 11921 _diffrn_reflns_av_R_equivalents 0.1205 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3863 _reflns_number_gt 2869 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1179 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3863 _refine_ls_number_parameters 208 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+28.4493P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.980 _refine_diff_density_min -0.570 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Te Te -0.5308 1.6751 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.59711(3) 0.56626(3) 0.285520(17) 0.02189(15) Uani 1.0 8 d . . . P1 P 0.58036(13) 0.48527(12) 0.37532(7) 0.0189(4) Uani 1.0 8 d . . . P2 P 0.40392(12) 0.42292(12) 0.38560(7) 0.0216(4) Uani 1.0 8 d . . . N1 N 0.4765(4) 0.5263(4) 0.3944(2) 0.0198(12) Uani 1.0 8 d . . . N2 N 0.5108(4) 0.3862(4) 0.3615(2) 0.0185(12) Uani 1.0 8 d . . . N3 N 0.6857(4) 0.4823(4) 0.4156(3) 0.0276(13) Uani 1.0 8 d . . . N4 N 0.3089(4) 0.4376(4) 0.3278(2) 0.0271(13) Uani 1.0 8 d . . . C1 C 0.4479(5) 0.6208(5) 0.4123(3) 0.0231(15) Uani 1.0 8 d . . . C2 C 0.5453(5) 0.6716(5) 0.4449(3) 0.0295(16) Uani 1.0 8 d . . . C3 C 0.3951(6) 0.6794(5) 0.3608(3) 0.0325(17) Uani 1.0 8 d . . . C4 C 0.3714(6) 0.6050(6) 0.4482(3) 0.0336(17) Uani 1.0 8 d . . . C5 C 0.5475(5) 0.2882(5) 0.3602(3) 0.0226(15) Uani 1.0 8 d . . . C6 C 0.6006(6) 0.2528(5) 0.4189(3) 0.0370(18) Uani 1.0 8 d . . . C7 C 0.6251(6) 0.2880(5) 0.3235(3) 0.0327(17) Uani 1.0 8 d . . . C8 C 0.4541(6) 0.2263(5) 0.3348(3) 0.0310(17) Uani 1.0 8 d . . . C9 C 0.7972(5) 0.5056(5) 0.4309(3) 0.0277(17) Uani 1.0 8 d . . . C10 C 0.8492(6) 0.4371(7) 0.4766(4) 0.055(3) Uani 1.0 8 d . . . C11 C 0.8458(6) 0.4929(7) 0.3820(4) 0.050(3) Uani 1.0 8 d . . . C12 C 0.8140(7) 0.6061(6) 0.4517(4) 0.054(3) Uani 1.0 8 d . . . C13 C 0.1973(5) 0.4122(5) 0.3175(3) 0.0284(17) Uani 1.0 8 d . . . C14 C 0.1687(6) 0.3519(6) 0.2644(4) 0.041(2) Uani 1.0 8 d . . . C15 C 0.1775(6) 0.3596(7) 0.3673(4) 0.048(3) Uani 1.0 8 d . . . C16 C 0.1338(6) 0.5020(6) 0.3078(4) 0.044(2) Uani 1.0 8 d . . . H2A H 0.5938 0.6793 0.4210 0.0353 Uiso 1.0 8 calc R . . H2B H 0.5789 0.6348 0.4781 0.0353 Uiso 1.0 8 calc R . . H2C H 0.5260 0.7335 0.4565 0.0353 Uiso 1.0 8 calc R . . H3A H 0.3317 0.6473 0.3398 0.0390 Uiso 1.0 8 calc R . . H3B H 0.4432 0.6872 0.3367 0.0390 Uiso 1.0 8 calc R . . H3C H 0.3766 0.7412 0.3730 0.0390 Uiso 1.0 8 calc R . . H4 H 0.3273 0.4641 0.2995 0.0325 Uiso 1.0 8 calc R . . H4A H 0.4047 0.5667 0.4809 0.0403 Uiso 1.0 8 calc R . . H4B H 0.3094 0.5723 0.4261 0.0403 Uiso 1.0 8 calc R . . H4C H 0.3507 0.6657 0.4608 0.0403 Uiso 1.0 8 calc R . . H6A H 0.5510 0.2551 0.4424 0.0444 Uiso 1.0 8 calc R . . H6B H 0.6609 0.2927 0.4353 0.0444 Uiso 1.0 8 calc R . . H6C H 0.6239 0.1879 0.4166 0.0444 Uiso 1.0 8 calc R . . H7A H 0.6835 0.3301 0.3398 0.0392 Uiso 1.0 8 calc R . . H7B H 0.5901 0.3097 0.2857 0.0392 Uiso 1.0 8 calc R . . H7C H 0.6515 0.2241 0.3215 0.0392 Uiso 1.0 8 calc R . . H8A H 0.4212 0.2477 0.2966 0.0372 Uiso 1.0 8 calc R . . H8B H 0.4036 0.2301 0.3578 0.0372 Uiso 1.0 8 calc R . . H8C H 0.4772 0.1610 0.3337 0.0372 Uiso 1.0 8 calc R . . H10A H 0.8379 0.3727 0.4622 0.0664 Uiso 1.0 8 calc R . . H10B H 0.8191 0.4442 0.5089 0.0664 Uiso 1.0 8 calc R . . H10C H 0.9243 0.4501 0.4882 0.0664 Uiso 1.0 8 calc R . . H11A H 0.8107 0.5341 0.3510 0.0598 Uiso 1.0 8 calc R . . H11B H 0.8381 0.4273 0.3694 0.0598 Uiso 1.0 8 calc R . . H11C H 0.9202 0.5091 0.3937 0.0598 Uiso 1.0 8 calc R . . H12A H 0.7863 0.6140 0.4847 0.0649 Uiso 1.0 8 calc R . . H12B H 0.7776 0.6490 0.4220 0.0649 Uiso 1.0 8 calc R . . H12C H 0.8888 0.6204 0.4617 0.0649 Uiso 1.0 8 calc R . . H14A H 0.2118 0.2950 0.2700 0.0497 Uiso 1.0 8 calc R . . H14B H 0.1811 0.3877 0.2327 0.0497 Uiso 1.0 8 calc R . . H14C H 0.0948 0.3343 0.2565 0.0497 Uiso 1.0 8 calc R . . H15A H 0.1968 0.3995 0.4007 0.0581 Uiso 1.0 8 calc R . . H15B H 0.2197 0.3021 0.3736 0.0581 Uiso 1.0 8 calc R . . H15C H 0.1034 0.3431 0.3597 0.0581 Uiso 1.0 8 calc R . . H16A H 0.1468 0.5355 0.2754 0.0530 Uiso 1.0 8 calc R . . H16B H 0.1542 0.5420 0.3412 0.0530 Uiso 1.0 8 calc R . . H16C H 0.0594 0.4868 0.3005 0.0530 Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.0234(3) 0.0234(3) 0.0191(3) -0.0026(2) 0.00574(16) 0.0022(2) P1 0.0187(9) 0.0192(10) 0.0193(8) 0.0009(7) 0.0059(7) 0.0022(7) P2 0.0199(9) 0.0226(10) 0.0227(9) -0.0002(8) 0.0063(7) 0.0044(8) N1 0.019(3) 0.017(3) 0.022(3) -0.003(3) 0.003(3) -0.005(3) N2 0.011(3) 0.020(3) 0.025(3) 0.001(3) 0.005(3) 0.007(3) N3 0.020(3) 0.034(4) 0.026(3) -0.001(3) 0.001(3) 0.009(3) N4 0.023(3) 0.035(4) 0.024(3) -0.009(3) 0.007(3) 0.002(3) C1 0.022(4) 0.025(4) 0.020(4) 0.005(3) 0.003(3) -0.003(3) C2 0.029(4) 0.030(4) 0.028(4) -0.001(4) 0.003(3) -0.005(4) C3 0.039(5) 0.024(4) 0.030(4) 0.017(4) 0.003(4) -0.005(4) C4 0.040(5) 0.034(5) 0.033(4) -0.001(4) 0.021(4) -0.005(4) C5 0.021(4) 0.018(4) 0.029(4) 0.002(3) 0.007(3) 0.007(3) C6 0.040(5) 0.026(5) 0.041(5) 0.005(4) 0.004(4) 0.006(4) C7 0.033(4) 0.025(4) 0.041(5) 0.007(4) 0.011(4) -0.002(4) C8 0.035(4) 0.023(4) 0.035(4) -0.003(4) 0.008(4) -0.003(4) C9 0.012(4) 0.040(5) 0.031(4) -0.004(3) 0.005(3) 0.005(4) C10 0.020(4) 0.080(7) 0.061(6) 0.004(5) 0.002(4) 0.031(6) C11 0.032(5) 0.067(7) 0.052(5) -0.010(5) 0.013(4) -0.012(5) C12 0.032(5) 0.047(6) 0.077(7) -0.009(4) 0.002(5) -0.016(5) C13 0.022(4) 0.025(5) 0.040(4) -0.004(3) 0.009(4) 0.003(3) C14 0.033(5) 0.036(5) 0.052(5) -0.011(4) 0.005(4) -0.010(4) C15 0.024(4) 0.070(7) 0.055(6) -0.007(4) 0.017(4) 0.020(5) C16 0.032(5) 0.041(5) 0.053(5) 0.011(4) 0.000(4) -0.008(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Te1 Te1 2.7204(9) yes . 2_655 Te1 P1 2.552(2) yes . . P1 P2 2.569(3) yes . . P1 N1 1.666(6) yes . . P1 N2 1.670(6) yes . . P1 N3 1.493(5) yes . . P2 N1 1.740(6) yes . . P2 N2 1.746(6) yes . . P2 N4 1.658(5) yes . . N1 C1 1.492(9) yes . . N2 C5 1.480(9) yes . . N3 C9 1.466(9) yes . . N4 C13 1.479(9) yes . . C1 C2 1.519(9) yes . . C1 C3 1.531(9) yes . . C1 C4 1.520(11) yes . . C5 C6 1.525(9) yes . . C5 C7 1.529(11) yes . . C5 C8 1.519(9) yes . . C9 C10 1.517(11) yes . . C9 C11 1.514(12) yes . . C9 C12 1.516(12) yes . . C13 C14 1.529(11) yes . . C13 C15 1.514(12) yes . . C13 C16 1.515(11) yes . . N4 H4 0.880 no . . C2 H2A 0.980 no . . C2 H2B 0.980 no . . C2 H2C 0.980 no . . C3 H3A 0.980 no . . C3 H3B 0.980 no . . C3 H3C 0.980 no . . C4 H4A 0.980 no . . C4 H4B 0.980 no . . C4 H4C 0.980 no . . C6 H6A 0.980 no . . C6 H6B 0.980 no . . C6 H6C 0.980 no . . C7 H7A 0.980 no . . C7 H7B 0.980 no . . C7 H7C 0.980 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Te1 Te1 P1 106.45(5) yes 2_655 . . Te1 P1 P2 121.38(7) yes . . . Te1 P1 N1 110.15(19) yes . . . Te1 P1 N2 111.58(19) yes . . . Te1 P1 N3 108.5(3) yes . . . P2 P1 N3 130.1(3) yes . . . N1 P1 N2 84.4(3) yes . . . N1 P1 N3 121.4(3) yes . . . N2 P1 N3 119.0(3) yes . . . P1 P2 N4 112.5(3) yes . . . N1 P2 N2 80.0(3) yes . . . N1 P2 N4 106.0(3) yes . . . N2 P2 N4 104.5(3) yes . . . P1 N1 P2 97.9(3) yes . . . P1 N1 C1 133.4(5) yes . . . P2 N1 C1 128.7(5) yes . . . P1 N2 P2 97.5(3) yes . . . P1 N2 C5 129.2(4) yes . . . P2 N2 C5 126.0(5) yes . . . P1 N3 C9 151.1(6) yes . . . P2 N4 C13 128.7(5) yes . . . N1 C1 C2 109.9(5) yes . . . N1 C1 C3 110.1(5) yes . . . N1 C1 C4 107.1(6) yes . . . C2 C1 C3 109.1(6) yes . . . C2 C1 C4 111.3(6) yes . . . C3 C1 C4 109.3(6) yes . . . N2 C5 C6 111.4(6) yes . . . N2 C5 C7 106.7(6) yes . . . N2 C5 C8 108.6(5) yes . . . C6 C5 C7 110.0(6) yes . . . C6 C5 C8 109.3(6) yes . . . C7 C5 C8 110.8(6) yes . . . N3 C9 C10 106.6(6) yes . . . N3 C9 C11 111.7(6) yes . . . N3 C9 C12 110.7(6) yes . . . C10 C9 C11 108.0(7) yes . . . C10 C9 C12 110.9(6) yes . . . C11 C9 C12 109.0(7) yes . . . N4 C13 C14 107.8(6) yes . . . N4 C13 C15 110.5(5) yes . . . N4 C13 C16 108.1(6) yes . . . C14 C13 C15 111.1(7) yes . . . C14 C13 C16 109.3(6) yes . . . C15 C13 C16 110.0(7) yes . . . P2 N4 H4 115.641 no . . . C13 N4 H4 115.635 no . . . C1 C2 H2A 109.475 no . . . C1 C2 H2B 109.476 no . . . C1 C2 H2C 109.471 no . . . H2A C2 H2B 109.475 no . . . H2A C2 H2C 109.465 no . . . H2B C2 H2C 109.465 no . . . C1 C3 H3A 109.476 no . . . C1 C3 H3B 109.469 no . . . C1 C3 H3C 109.476 no . . . H3A C3 H3B 109.460 no . . . H3A C3 H3C 109.478 no . . . H3B C3 H3C 109.468 no . . . C1 C4 H4A 109.470 no . . . C1 C4 H4B 109.475 no . . . C1 C4 H4C 109.473 no . . . H4A C4 H4B 109.469 no . . . H4A C4 H4C 109.462 no . . . H4B C4 H4C 109.478 no . . . C5 C6 H6A 109.477 no . . . C5 C6 H6B 109.470 no . . . C5 C6 H6C 109.462 no . . . H6A C6 H6B 109.470 no . . . H6A C6 H6C 109.475 no . . . H6B C6 H6C 109.473 no . . . C5 C7 H7A 109.466 no . . . C5 C7 H7B 109.472 no . . . C5 C7 H7C 109.473 no . . . H7A C7 H7B 109.463 no . . . H7A C7 H7C 109.480 no . . . H7B C7 H7C 109.474 no . . . C5 C8 H8A 109.464 no . . . C5 C8 H8B 109.481 no . . . C5 C8 H8C 109.473 no . . . H8A C8 H8B 109.476 no . . . H8A C8 H8C 109.459 no . . . H8B C8 H8C 109.475 no . . . C9 C10 H10A 109.468 no . . . C9 C10 H10B 109.467 no . . . C9 C10 H10C 109.465 no . . . H10A C10 H10B 109.471 no . . . H10A C10 H10C 109.472 no . . . H10B C10 H10C 109.485 no . . . C9 C11 H11A 109.475 no . . . C9 C11 H11B 109.470 no . . . C9 C11 H11C 109.479 no . . . H11A C11 H11B 109.470 no . . . H11A C11 H11C 109.467 no . . . H11B C11 H11C 109.465 no . . . C9 C12 H12A 109.469 no . . . C9 C12 H12B 109.480 no . . . C9 C12 H12C 109.478 no . . . H12A C12 H12B 109.459 no . . . H12A C12 H12C 109.461 no . . . H12B C12 H12C 109.480 no . . . C13 C14 H14A 109.476 no . . . C13 C14 H14B 109.470 no . . . C13 C14 H14C 109.469 no . . . H14A C14 H14B 109.466 no . . . H14A C14 H14C 109.474 no . . . H14B C14 H14C 109.472 no . . . C13 C15 H15A 109.467 no . . . C13 C15 H15B 109.475 no . . . C13 C15 H15C 109.471 no . . . H15A C15 H15B 109.462 no . . . H15A C15 H15C 109.472 no . . . H15B C15 H15C 109.479 no . . . C13 C16 H16A 109.480 no . . . C13 C16 H16B 109.471 no . . . C13 C16 H16C 109.473 no . . . H16A C16 H16B 109.469 no . . . H16A C16 H16C 109.475 no . . . H16B C16 H16C 109.459 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Te1 Te1 P1 P2 -0.27(9) no 2_655 . . . Te1 Te1 P1 N1 -45.74(9) no 2_655 . . . Te1 Te1 P1 N2 46.15(9) no 2_655 . . . Te1 Te1 P1 N3 179.22(8) no 2_655 . . . P1 Te1 Te1 P1 -123.84(5) no . . 2_655 2_655 Te1 P1 P2 N1 -85.83(10) no . . . . Te1 P1 P2 N2 88.32(10) no . . . . Te1 P1 P2 N4 2.48(14) no . . . . Te1 P1 N1 P2 114.91(19) no . . . . Te1 P1 N1 C1 -63.5(5) no . . . . Te1 P1 N2 P2 -113.40(19) no . . . . Te1 P1 N2 C5 95.8(4) no . . . . Te1 P1 N3 C9 3.5(10) no . . . . P2 P1 N1 P2 0.00(6) no . . . . P2 P1 N1 C1 -178.4(6) no . . . . N1 P1 P2 N1 -0.0(3) no . . . . N1 P1 P2 N2 174.2(3) no . . . . N1 P1 P2 N4 88.3(3) no . . . . P2 P1 N2 P2 -0.00(6) no . . . . P2 P1 N2 C5 -150.8(6) no . . . . N2 P1 P2 N1 -174.2(3) no . . . . N2 P1 P2 N2 -0.0(3) no . . . . N2 P1 P2 N4 -85.8(3) no . . . . P2 P1 N3 C9 -177.1(7) no . . . . N3 P1 P2 N1 94.8(4) no . . . . N3 P1 P2 N2 -91.0(4) no . . . . N3 P1 P2 N4 -176.9(3) no . . . . N1 P1 N2 P2 -3.9(3) no . . . . N1 P1 N2 C5 -154.7(5) no . . . . N2 P1 N1 P2 4.0(3) no . . . . N2 P1 N1 C1 -174.4(5) no . . . . N1 P1 N3 C9 -125.5(9) no . . . . N3 P1 N1 P2 -116.8(4) no . . . . N3 P1 N1 C1 64.8(6) no . . . . N2 P1 N3 C9 132.5(9) no . . . . N3 P1 N2 P2 119.0(4) no . . . . N3 P1 N2 C5 -31.8(6) no . . . . P1 P2 N1 P1 -0.00(6) no . . . . P1 P2 N1 C1 178.5(6) no . . . . P1 P2 N2 P1 -0.00(6) no . . . . P1 P2 N2 C5 152.2(5) no . . . . P1 P2 N4 C13 -179.3(4) no . . . . N1 P2 N2 P1 3.8(3) no . . . . N1 P2 N2 C5 156.0(4) no . . . . N2 P2 N1 P1 -3.8(3) no . . . . N2 P2 N1 C1 174.7(5) no . . . . N1 P2 N4 C13 -137.3(5) no . . . . N4 P2 N1 P1 -106.1(3) no . . . . N4 P2 N1 C1 72.4(5) no . . . . N2 P2 N4 C13 139.1(5) no . . . . N4 P2 N2 P1 107.9(3) no . . . . N4 P2 N2 C5 -99.9(4) no . . . . P1 N1 C1 C2 -33.8(8) no . . . . P1 N1 C1 C3 86.4(6) no . . . . P1 N1 C1 C4 -154.8(4) no . . . . P2 N1 C1 C2 148.3(4) no . . . . P2 N1 C1 C3 -91.5(6) no . . . . P2 N1 C1 C4 27.2(6) no . . . . P1 N2 C5 C6 70.2(7) no . . . . P1 N2 C5 C7 -49.9(6) no . . . . P1 N2 C5 C8 -169.4(4) no . . . . P2 N2 C5 C6 -73.1(6) no . . . . P2 N2 C5 C7 166.8(3) no . . . . P2 N2 C5 C8 47.4(6) no . . . . P1 N3 C9 C10 -159.5(9) no . . . . P1 N3 C9 C11 -41.7(13) no . . . . P1 N3 C9 C12 79.9(12) no . . . . P2 N4 C13 C14 -126.6(5) no . . . . P2 N4 C13 C15 -5.1(8) no . . . . P2 N4 C13 C16 115.3(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C2 3.252(8) no . . P1 C6 3.466(8) no . . P1 C7 3.200(8) no . . P1 C11 3.477(9) no . . P2 C4 3.099(8) no . . P2 C6 3.497(8) no . . P2 C8 3.202(8) no . . P2 C15 3.051(8) no . . N3 C2 3.450(10) no . . N3 C5 3.402(8) no . . N3 C6 3.461(10) no . . N3 C7 3.537(9) no . . N4 C1 3.546(8) no . . N4 C8 3.549(9) no . . Te1 H3B 3.1608 no . . Te1 H3B 3.3902 no . 2_655 Te1 H4 2.9236 no . 2_655 Te1 H11A 2.9161 no . . P1 H2A 2.9688 no . . P1 H2B 3.3104 no . . P1 H3B 3.4040 no . . P1 H4 3.4117 no . . P1 H6B 3.1678 no . . P1 H7A 2.8465 no . . P1 H7B 3.3576 no . . P1 H11A 3.3236 no . . P1 H11B 3.5475 no . . P1 H12B 3.4715 no . . P2 H3A 3.4394 no . . P2 H4A 3.1126 no . . P2 H4B 2.7753 no . . P2 H6A 3.1741 no . . P2 H8A 3.3650 no . . P2 H8B 2.8268 no . . P2 H15A 2.8766 no . . P2 H15B 2.9360 no . . N1 H2A 2.6573 no . . N1 H2B 2.6565 no . . N1 H2C 3.3089 no . . N1 H3A 2.6728 no . . N1 H3B 2.6729 no . . N1 H3C 3.3208 no . . N1 H4 2.7974 no . . N1 H4A 2.6062 no . . N1 H4B 2.6066 no . . N1 H4C 3.2782 no . . N2 H4 2.7547 no . . N2 H6A 2.6838 no . . N2 H6B 2.6838 no . . N2 H6C 3.3199 no . . N2 H7A 2.5994 no . . N2 H7B 2.5998 no . . N2 H7C 3.2693 no . . N2 H8A 2.6256 no . . N2 H8B 2.6252 no . . N2 H8C 3.2837 no . . N3 H2A 3.0711 no . . N3 H2B 3.1895 no . . N3 H6B 2.7754 no . . N3 H7A 2.8533 no . . N3 H10A 2.5774 no . . N3 H10B 2.5782 no . . N3 H10C 3.2464 no . . N3 H11A 2.6697 no . . N3 H11B 2.6697 no . . N3 H11C 3.3020 no . . N3 H12A 2.6535 no . . N3 H12B 2.6524 no . . N3 H12C 3.2924 no . . N4 H3A 3.0055 no . . N4 H4B 3.0862 no . . N4 H8A 3.2673 no . . N4 H8B 3.2188 no . . N4 H14A 2.6218 no . . N4 H14B 2.6172 no . . N4 H14C 3.2810 no . . N4 H15A 2.6568 no . . N4 H15B 2.6549 no . . N4 H15C 3.3007 no . . N4 H16A 2.6095 no . . N4 H16B 2.6162 no . . N4 H16C 3.2748 no . . C2 H3A 3.3334 no . . C2 H3B 2.6758 no . . C2 H3C 2.6662 no . . C2 H4A 2.7031 no . . C2 H4B 3.3500 no . . C2 H4C 2.7012 no . . C2 H12A 3.1983 no . . C2 H12B 3.2782 no . . C3 H2A 2.6735 no . . C3 H2B 3.3359 no . . C3 H2C 2.6621 no . . C3 H4 3.4331 no . . C3 H4A 3.3391 no . . C3 H4B 2.6673 no . . C3 H4C 2.6785 no . . C4 H2A 3.3502 no . . C4 H2B 2.6911 no . . C4 H2C 2.7127 no . . C4 H3A 2.6566 no . . C4 H3B 3.3365 no . . C4 H3C 2.6952 no . . C4 H16B 3.4922 no . . C6 H7A 2.6972 no . . C6 H7B 3.3473 no . . C6 H7C 2.6817 no . . C6 H8A 3.3322 no . . C6 H8B 2.6812 no . . C6 H8C 2.6544 no . . C6 H10A 3.4959 no . . C7 H6A 3.3478 no . . C7 H6B 2.6747 no . . C7 H6C 2.7022 no . . C7 H7B 3.4023 no . 2_655 C7 H8A 2.6742 no . . C7 H8A 2.9229 no . 2_655 C7 H8B 3.3517 no . . C7 H8C 2.7211 no . . C7 H11B 3.3983 no . . C7 H14A 3.5307 no . 2_655 C7 H14B 3.5056 no . 2_655 C8 H6A 2.6692 no . . C8 H6B 3.3311 no . . C8 H6C 2.6690 no . . C8 H7A 3.3501 no . . C8 H7B 2.6852 no . . C8 H7B 3.1117 no . 2_655 C8 H7C 2.7148 no . . C8 H14A 3.3473 no . . C9 H6B 3.5414 no . . C9 H7A 3.4402 no . . C10 H6B 3.1918 no . . C10 H11A 3.3063 no . . C10 H11B 2.6101 no . . C10 H11C 2.6581 no . . C10 H12A 2.6743 no . . C10 H12B 3.3403 no . . C10 H12C 2.7039 no . . C11 H7A 3.1521 no . . C11 H10A 2.6358 no . . C11 H10B 3.3063 no . . C11 H10C 2.6329 no . . C11 H12A 3.3164 no . . C11 H12B 2.6769 no . . C11 H12C 2.6277 no . . C11 H14B 3.1360 no . 2_655 C12 H2A 3.0053 no . . C12 H2B 3.3599 no . . C12 H10A 3.3403 no . . C12 H10B 2.6928 no . . C12 H10C 2.6857 no . . C12 H11A 2.6714 no . . C12 H11B 3.3168 no . . C12 H11C 2.6322 no . . C13 H4B 3.5431 no . . C14 H4 2.6055 no . . C14 H8A 3.5573 no . . C14 H11B 3.4453 no . 2_655 C14 H15A 3.3524 no . . C14 H15B 2.6967 no . . C14 H15C 2.7011 no . . C14 H16A 2.6495 no . . C14 H16B 3.3335 no . . C14 H16C 2.6864 no . . C15 H4 3.2546 no . . C15 H8B 3.5695 no . . C15 H14A 2.7086 no . . C15 H14B 3.3495 no . . C15 H14C 2.6962 no . . C15 H16A 3.3281 no . . C15 H16B 2.6723 no . . C15 H16C 2.6689 no . . C16 H3A 3.2730 no . . C16 H4 2.6751 no . . C16 H4B 3.3882 no . . C16 H14A 3.3309 no . . C16 H14B 2.6530 no . . C16 H14C 2.6892 no . . C16 H15A 2.6637 no . . C16 H15B 3.3283 no . . C16 H15C 2.6770 no . . H2A H3A 3.5688 no . . H2A H3B 2.4926 no . . H2A H3C 2.9538 no . . H2A H4A 3.5869 no . . H2A H4C 3.5962 no . . H2A H12A 2.7929 no . . H2A H12B 2.4643 no . . H2B H3B 3.5732 no . . H2B H3C 3.5606 no . . H2B H4A 2.5167 no . . H2B H4B 3.5838 no . . H2B H4C 2.9735 no . . H2B H12A 2.7239 no . . H2B H12B 3.2713 no . . H2C H3A 3.5557 no . . H2C H3B 2.9513 no . . H2C H3C 2.4700 no . . H2C H4A 3.0088 no . . H2C H4B 3.5988 no . . H2C H4C 2.5379 no . . H3A H4 2.7846 no . . H3A H4A 3.5541 no . . H3A H4B 2.4613 no . . H3A H4C 2.9375 no . . H3A H16A 3.0134 no . . H3A H16B 2.7936 no . . H3B H4 3.5438 no . . H3B H4B 3.5529 no . . H3B H4C 3.5800 no . . H3C H4A 3.5884 no . . H3C H4B 2.9784 no . . H3C H4C 2.5148 no . . H4 H4B 3.5390 no . . H4 H7B 3.4015 no . 2_655 H4 H8A 3.3278 no . . H4 H14A 2.8451 no . . H4 H14B 2.4541 no . . H4 H14C 3.5155 no . . H4 H15A 3.4947 no . . H4 H15B 3.4610 no . . H4 H16A 2.5253 no . . H4 H16B 2.9527 no . . H4 H16C 3.5672 no . . H4B H15A 2.8608 no . . H4B H16B 2.5722 no . . H6A H7A 3.5812 no . . H6A H7C 3.5830 no . . H6A H8A 3.5705 no . . H6A H8B 2.4961 no . . H6A H8C 2.9328 no . . H6B H7A 2.5006 no . . H6B H7B 3.5745 no . . H6B H7C 2.9417 no . . H6B H8B 3.5722 no . . H6B H8C 3.5519 no . . H6B H10A 2.5372 no . . H6B H10B 3.2246 no . . H6C H7A 3.0058 no . . H6C H7B 3.5875 no . . H6C H7C 2.5135 no . . H6C H8A 3.5573 no . . H6C H8B 2.9723 no . . H6C H8C 2.4669 no . . H7A H8A 3.5631 no . . H7A H8A 3.4992 no . 2_655 H7A H10A 3.2437 no . . H7A H11A 3.3317 no . . H7A H11B 2.4252 no . . H7A H14A 3.3720 no . 2_655 H7A H14B 2.9473 no . 2_655 H7B H7B 2.5807 no . 2_655 H7B H8A 2.4803 no . . H7B H8A 2.1813 no . 2_655 H7B H8B 3.5686 no . . H7B H8C 2.9988 no . . H7B H8C 3.5481 no . 2_655 H7B H14A 3.2563 no . 2_655 H7B H14B 3.3604 no . 2_655 H7C H8A 2.9733 no . . H7C H8A 2.8435 no . 2_655 H7C H8C 2.5626 no . . H7C H14A 3.3775 no . 2_655 H8A H8A 3.4700 no . 2_655 H8A H14A 2.7646 no . . H8B H14A 3.0332 no . . H8B H15B 2.7558 no . . H10A H11A 3.5213 no . . H10A H11B 2.4143 no . . H10A H11C 2.9534 no . . H10A H12A 3.5706 no . . H10A H12C 3.5890 no . . H10B H11B 3.5142 no . . H10B H11C 3.5494 no . . H10B H12A 2.4995 no . . H10B H12B 3.5751 no . . H10B H12C 3.0051 no . . H10C H11A 3.5420 no . . H10C H11B 2.8785 no . . H10C H11C 2.4629 no . . H10C H12A 2.9502 no . . H10C H12B 3.5844 no . . H10C H12C 2.5237 no . . H11A H12A 3.5735 no . . H11A H12B 2.5101 no . . H11A H12C 2.9290 no . . H11A H14B 2.9522 no . 2_655 H11A H16A 3.3019 no . 2_655 H11B H12B 3.5757 no . . H11B H12C 3.5198 no . . H11B H14B 2.5272 no . 2_655 H11C H12A 3.5203 no . . H11C H12B 2.9439 no . . H11C H12C 2.4150 no . . H11C H14B 3.5165 no . 2_655 H14A H15A 3.5970 no . . H14A H15B 2.5289 no . . H14A H15C 3.0015 no . . H14A H16A 3.5388 no . . H14A H16C 3.5840 no . . H14B H15B 3.5896 no . . H14B H15C 3.5867 no . . H14B H16A 2.4436 no . . H14B H16B 3.5439 no . . H14B H16C 2.9542 no . . H14C H15A 3.5900 no . . H14C H15B 2.9765 no . . H14C H15C 2.5202 no . . H14C H16A 2.9532 no . . H14C H16B 3.5886 no . . H14C H16C 2.5221 no . . H15A H16A 3.5592 no . . H15A H16B 2.4815 no . . H15A H16C 2.9446 no . . H15B H16B 3.5617 no . . H15B H16C 3.5656 no . . H15C H16A 3.5674 no . . H15C H16B 2.9696 no . . H15C H16C 2.4921 no . . P1 H4A 3.5729 no . 3_666 P2 H2B 3.4063 no . 3_666 N1 H4A 3.3485 no . 3_666 N3 H4A 3.1543 no . 3_666 C2 H6A 3.4927 no . 3_666 C2 H15C 3.4288 no . 5_555 C3 H7A 3.4601 no . 5_455 C3 H7C 3.1867 no . 5_455 C3 H14A 3.5754 no . 6_555 C4 H6A 3.2980 no . 3_666 C4 H6B 3.3394 no . 3_666 C4 H6C 3.3816 no . 5_455 C4 H10B 3.0497 no . 3_666 C6 H4A 3.5739 no . 3_666 C6 H4C 3.0954 no . 3_666 C6 H4C 3.4402 no . 5_545 C6 H10A 3.3510 no . 7_656 C6 H10B 3.3465 no . 7_656 C7 H3A 3.3301 no . 5_545 C7 H3C 3.3101 no . 5_545 C7 H16B 3.5361 no . 5_545 C8 H11A 3.4084 no . 5_445 C8 H11C 3.4896 no . 5_445 C10 H4B 3.5636 no . 3_666 C10 H6A 3.4451 no . 7_656 C10 H6C 3.1205 no . 7_656 C10 H10C 3.3164 no . 3_766 C10 H12C 3.5125 no . 3_766 C11 H8B 3.5437 no . 5_555 C11 H8C 3.3462 no . 5_555 C12 H2C 3.5212 no . 7_666 C12 H8B 3.3530 no . 5_555 C12 H10C 3.4984 no . 3_766 C12 H15B 3.4382 no . 5_555 C14 H3B 3.4667 no . 6_545 C14 H14C 3.4030 no . 2_555 C14 H16C 3.5937 no . 2_555 C15 H2A 3.2092 no . 5_445 C15 H12A 3.5750 no . 3_666 C15 H12B 3.4129 no . 5_445 C16 H7C 3.1796 no . 5_455 C16 H8C 3.2374 no . 5_455 C16 H16C 3.2038 no . 2_555 H2A C15 3.2092 no . 5_555 H2A H15A 3.5026 no . 5_555 H2A H15B 2.8588 no . 5_555 H2A H15C 2.7971 no . 5_555 H2B P2 3.4063 no . 3_666 H2B H4A 3.0285 no . 3_666 H2B H6A 3.3063 no . 3_666 H2C C12 3.5212 no . 7_666 H2C H6A 2.9223 no . 3_666 H2C H10A 3.2108 no . 5_455 H2C H10C 3.5273 no . 5_455 H2C H12A 3.3419 no . 7_666 H2C H12C 2.9175 no . 7_666 H2C H15C 3.2233 no . 5_555 H3A C7 3.3301 no . 5_455 H3A H7A 3.2575 no . 5_455 H3A H7C 2.5573 no . 5_455 H3A H14A 3.3581 no . 6_555 H3B C14 3.4667 no . 6_555 H3B H14A 3.2774 no . 6_555 H3B H14B 3.5141 no . 6_555 H3B H14C 3.0512 no . 6_555 H3B H15C 3.0219 no . 5_555 H3C C7 3.3101 no . 5_455 H3C H7A 2.7823 no . 5_455 H3C H7C 2.9383 no . 5_455 H3C H10A 3.0262 no . 5_455 H3C H11B 2.6933 no . 5_455 H3C H14A 3.5028 no . 6_555 H3C H14B 3.2709 no . 6_555 H3C H14C 3.5579 no . 6_555 H3C H15C 3.4213 no . 5_555 H4A P1 3.5729 no . 3_666 H4A N1 3.3485 no . 3_666 H4A N3 3.1543 no . 3_666 H4A C6 3.5739 no . 3_666 H4A H2B 3.0285 no . 3_666 H4A H4A 3.1076 no . 3_666 H4A H6A 3.1260 no . 3_666 H4A H6B 3.1485 no . 3_666 H4A H10B 3.0382 no . 3_666 H4B C10 3.5636 no . 3_666 H4B H6C 2.9147 no . 5_455 H4B H10B 2.6234 no . 3_666 H4C C6 3.0954 no . 3_666 H4C C6 3.4402 no . 5_455 H4C H6A 2.6606 no . 3_666 H4C H6B 2.6687 no . 3_666 H4C H6B 3.0279 no . 5_455 H4C H6C 2.9403 no . 5_455 H4C H10A 3.5371 no . 3_666 H4C H10A 2.9501 no . 5_455 H4C H10B 2.9831 no . 3_666 H6A C2 3.4927 no . 3_666 H6A C4 3.2980 no . 3_666 H6A C10 3.4451 no . 7_656 H6A H2B 3.3063 no . 3_666 H6A H2C 2.9223 no . 3_666 H6A H4A 3.1260 no . 3_666 H6A H4C 2.6606 no . 3_666 H6A H10A 3.0404 no . 7_656 H6A H10B 3.3755 no . 7_656 H6A H10C 3.3559 no . 7_656 H6A H12C 3.0023 no . 5_445 H6B C4 3.3394 no . 3_666 H6B H4A 3.1485 no . 3_666 H6B H4C 2.6687 no . 3_666 H6B H4C 3.0279 no . 5_545 H6B H10A 3.4478 no . 7_656 H6C C4 3.3816 no . 5_545 H6C C10 3.1205 no . 7_656 H6C H4B 2.9147 no . 5_545 H6C H4C 2.9403 no . 5_545 H6C H10A 3.0252 no . 7_656 H6C H10B 2.6026 no . 7_656 H6C H10C 3.2419 no . 7_656 H6C H16B 2.8792 no . 5_545 H7A C3 3.4601 no . 5_545 H7A H3A 3.2575 no . 5_545 H7A H3C 2.7823 no . 5_545 H7C C3 3.1867 no . 5_545 H7C C16 3.1796 no . 5_545 H7C H3A 2.5573 no . 5_545 H7C H3C 2.9383 no . 5_545 H7C H16A 2.9076 no . 5_545 H7C H16B 2.6347 no . 5_545 H7C H16C 3.5831 no . 5_545 H8A H16A 3.5026 no . 6_545 H8B C11 3.5437 no . 5_445 H8B C12 3.3530 no . 5_445 H8B H11A 3.0356 no . 5_445 H8B H11C 3.2593 no . 5_445 H8B H12B 2.8169 no . 5_445 H8B H12C 3.0448 no . 5_445 H8C C11 3.3462 no . 5_445 H8C C16 3.2374 no . 5_545 H8C H11A 2.9622 no . 5_445 H8C H11C 2.8264 no . 5_445 H8C H16A 3.4502 no . 5_545 H8C H16A 3.2989 no . 6_545 H8C H16B 2.8579 no . 5_545 H8C H16C 2.9054 no . 5_545 H10A C6 3.3510 no . 7_656 H10A H2C 3.2108 no . 5_545 H10A H3C 3.0262 no . 5_545 H10A H4C 3.5371 no . 3_666 H10A H4C 2.9501 no . 5_545 H10A H6A 3.0404 no . 7_656 H10A H6B 3.4478 no . 7_656 H10A H6C 3.0252 no . 7_656 H10B C4 3.0497 no . 3_666 H10B C6 3.3465 no . 7_656 H10B H4A 3.0382 no . 3_666 H10B H4B 2.6234 no . 3_666 H10B H4C 2.9831 no . 3_666 H10B H6A 3.3755 no . 7_656 H10B H6C 2.6026 no . 7_656 H10B H15A 3.1916 no . 3_666 H10C C10 3.3164 no . 3_766 H10C C12 3.4984 no . 3_766 H10C H2C 3.5273 no . 5_545 H10C H6A 3.3559 no . 7_656 H10C H6C 3.2419 no . 7_656 H10C H10C 2.4043 no . 3_766 H10C H11C 3.1648 no . 3_766 H10C H12C 2.6650 no . 3_766 H11A C8 3.4084 no . 5_555 H11A H8B 3.0356 no . 5_555 H11A H8C 2.9622 no . 5_555 H11B H3C 2.6933 no . 5_545 H11C C8 3.4896 no . 5_555 H11C H8B 3.2593 no . 5_555 H11C H8C 2.8264 no . 5_555 H11C H10C 3.1648 no . 3_766 H11C H16C 3.2989 no . 1_655 H12A C15 3.5750 no . 3_666 H12A H2C 3.3419 no . 7_666 H12A H15A 2.7802 no . 3_666 H12B C15 3.4129 no . 5_555 H12B H8B 2.8169 no . 5_555 H12B H15B 2.5088 no . 5_555 H12C C10 3.5125 no . 3_766 H12C H2C 2.9175 no . 7_666 H12C H6A 3.0023 no . 5_555 H12C H8B 3.0448 no . 5_555 H12C H10C 2.6650 no . 3_766 H14A C3 3.5754 no . 6_545 H14A H3A 3.3581 no . 6_545 H14A H3B 3.2774 no . 6_545 H14A H3C 3.5028 no . 6_545 H14B H3B 3.5141 no . 6_545 H14B H3C 3.2709 no . 6_545 H14B H16C 3.3867 no . 2_555 H14C C14 3.4030 no . 2_555 H14C H3B 3.0512 no . 6_545 H14C H3C 3.5579 no . 6_545 H14C H14C 2.4482 no . 2_555 H14C H15C 3.3614 no . 2_555 H14C H16C 3.0650 no . 2_555 H15A H2A 3.5026 no . 5_445 H15A H10B 3.1916 no . 3_666 H15A H12A 2.7802 no . 3_666 H15B C12 3.4382 no . 5_445 H15B H2A 2.8588 no . 5_445 H15B H12B 2.5088 no . 5_445 H15C C2 3.4288 no . 5_445 H15C H2A 2.7971 no . 5_445 H15C H2C 3.2233 no . 5_445 H15C H3B 3.0219 no . 5_445 H15C H3C 3.4213 no . 5_445 H15C H14C 3.3614 no . 2_555 H16A H7C 2.9076 no . 5_455 H16A H8A 3.5026 no . 6_555 H16A H8C 3.4502 no . 5_455 H16A H8C 3.2989 no . 6_555 H16A H16C 2.9749 no . 2_555 H16B C7 3.5361 no . 5_455 H16B H6C 2.8792 no . 5_455 H16B H7C 2.6347 no . 5_455 H16B H8C 2.8579 no . 5_455 H16C C14 3.5937 no . 2_555 H16C C16 3.2038 no . 2_555 H16C H7C 3.5831 no . 5_455 H16C H8C 2.9054 no . 5_455 H16C H11C 3.2989 no . 1_455 H16C H14B 3.3867 no . 2_555 H16C H14C 3.0650 no . 2_555 H16C H16A 2.9749 no . 2_555 H16C H16C 2.5878 no . 2_555 data_Na4 _database_code_depnum_ccdc_archive 'CCDC 909222' # start Validation Reply Form _vrf_CHEMW03_Na4 ; PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10. RESPONSE: this may have arisen due to the SQUEEZED data. ; _vrf_THETM01_Na4 ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5042. RESPONSE: The severe disorder in the crystal, as well as overall low crystal quality led to a two-theta maximum of 42 degrees. ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C32 H72 N8 Na4 P4), 2(C6 H14) ' _chemical_formula_sum 'C76 H172 N16 Na8 P8' _chemical_formula_weight 1741.98 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_HALL '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.710(4) _cell_length_b 21.271(4) _cell_length_c 22.414(5) _cell_angle_alpha 90.00 _cell_angle_beta 106.51(3) _cell_angle_gamma 90.00 _cell_volume 9924(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 37288 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3792 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.9425 _exptl_absorpt_correction_T_max 0.9825 _exptl_absorpt_process_details 'SADABS (SHELXTL-NT v5.1, Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR590D, fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD (Nonius, FR540C)' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19356 _diffrn_reflns_av_R_equivalents 0.0771 _diffrn_reflns_av_sigmaI/netI 0.0870 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 21.00 _reflns_number_total 10561 _reflns_number_gt 7230 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1996)' _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. ; _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^)+(0.1613P)^2^+39.7212P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10561 _refine_ls_number_parameters 895 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.1330 _refine_ls_R_factor_gt 0.0991 _refine_ls_wR_factor_ref 0.2919 _refine_ls_wR_factor_gt 0.2652 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.000 0.000 738.5 213.1 2 0.358 0.068 0.322 15.4 4.8 3 0.500 0.500 0.116 738.6 213.1 4 0.858 0.431 0.822 15.6 4.6 5 0.141 0.568 0.178 15.4 4.8 6 0.642 0.931 0.678 15.5 4.6 _platon_squeeze_details ; The Platon SQUEEZE procedure was applied to recover 445 electrons per unit cell in one void (total volume 1541.3 ^A^3); that is 111 electrons per formula unit. Lattice solvent hexane molecules (50 electrons/hexane) were present, and the electrons recovered by SQUEEZE have been assigned as 2 hexane molecules per formula unit. These hexane molecules have been included in the formula for the calculation of intensive properties. PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13. ; 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 Na1 Na 0.77806(18) 0.23153(17) 0.59406(16) 0.0541(10) Uani 1 1 d . . . Na2 Na 0.91454(18) 0.29021(15) 0.63984(16) 0.0509(10) Uani 1 1 d . . . Na3 Na 0.85667(19) 0.42568(18) 0.62070(18) 0.0610(11) Uani 1 1 d . . . Na4 Na 0.7202(2) 0.36600(19) 0.57487(18) 0.0662(11) Uani 1 1 d . . . Na5 Na 0.76203(19) 0.88551(18) 0.41670(18) 0.0624(11) Uani 1 1 d . C . Na6 Na 0.67913(17) 0.8406(2) 0.28617(18) 0.0625(11) Uani 1 1 d . C . Na7 Na 0.59547(17) 0.77924(16) 0.36351(16) 0.0509(10) Uani 1 1 d . C . Na8 Na 0.6790(2) 0.82462(16) 0.49478(18) 0.0605(11) Uani 1 1 d . . . P1 P 0.78737(11) 0.37712(11) 0.72254(10) 0.0393(6) Uani 1 1 d . . . P2 P 0.83664(11) 0.26381(10) 0.73710(10) 0.0350(6) Uani 1 1 d . . . P3 P 0.88186(11) 0.35359(10) 0.50480(10) 0.0344(6) Uani 1 1 d . . . P4 P 0.76636(11) 0.30472(11) 0.46616(10) 0.0387(6) Uani 1 1 d . . . P5 P 0.56697(10) 0.92018(9) 0.31885(9) 0.0285(6) Uani 1 1 d . . . P6 P 0.63918(10) 0.96114(10) 0.42638(10) 0.0325(6) Uani 1 1 d . C . P7 P 0.78901(11) 0.74860(11) 0.37628(11) 0.0397(6) Uani 1 1 d . . . P8 P 0.71405(11) 0.69613(10) 0.43632(11) 0.0386(6) Uani 1 1 d . C . N1 N 0.7619(3) 0.2994(3) 0.6956(3) 0.0368(17) Uani 1 1 d . . . N2 N 0.8626(3) 0.3422(3) 0.7279(3) 0.0354(17) Uani 1 1 d . . . N3 N 0.7715(4) 0.4250(3) 0.6629(3) 0.0472(19) Uani 1 1 d . A . N4 N 0.8602(3) 0.2197(3) 0.6877(3) 0.0366(18) Uani 1 1 d . . . N5 N 0.8010(3) 0.3790(3) 0.4961(3) 0.0358(17) Uani 1 1 d . . . N6 N 0.8449(3) 0.2792(3) 0.5112(3) 0.0356(17) Uani 1 1 d . . . N7 N 0.9253(3) 0.3738(3) 0.5753(3) 0.0332(17) Uani 1 1 d . . . N8 N 0.7165(3) 0.2849(3) 0.5052(3) 0.0445(19) Uani 1 1 d . B . N9 N 0.6473(3) 0.9496(3) 0.3495(3) 0.0301(16) Uani 1 1 d . C . N10 N 0.5800(3) 0.9013(3) 0.3989(3) 0.0281(16) Uani 1 1 d . C . N11 N 0.7010(3) 0.9284(3) 0.4769(3) 0.0361(17) Uani 1 1 d . C . N12 N 0.5710(3) 0.8534(3) 0.2829(3) 0.0296(16) Uani 1 1 d . C . N13 N 0.7088(3) 0.7190(3) 0.3580(3) 0.0363(17) Uani 1 1 d . C . N14 N 0.7741(3) 0.7562(3) 0.4509(3) 0.0384(18) Uani 1 1 d . C . N15 N 0.6507(3) 0.7249(3) 0.4533(3) 0.0405(18) Uani 1 1 d . C . N16 N 0.7844(3) 0.8179(3) 0.3447(3) 0.0452(19) Uani 1 1 d . C . C1 C 0.7026(4) 0.2753(5) 0.7108(4) 0.047(2) Uani 1 1 d . . . C2 C 0.6946(5) 0.2057(5) 0.6921(5) 0.074(3) Uani 1 1 d . . . H2A H 0.6916 0.2017 0.6487 0.111 Uiso 1 1 calc R . . H2B H 0.6562 0.1896 0.6997 0.111 Uiso 1 1 calc R . . H2C H 0.7311 0.1824 0.7163 0.111 Uiso 1 1 calc R . . C3 C 0.6447(5) 0.3109(6) 0.6720(5) 0.077(4) Uani 1 1 d . . . H3A H 0.6471 0.3538 0.6856 0.116 Uiso 1 1 calc R . . H3B H 0.6063 0.2919 0.6766 0.116 Uiso 1 1 calc R . . H3C H 0.6442 0.3095 0.6290 0.116 Uiso 1 1 calc R . . C4 C 0.7054(5) 0.2792(6) 0.7788(5) 0.076(4) Uani 1 1 d . . . H4A H 0.7419 0.2560 0.8030 0.114 Uiso 1 1 calc R . . H4B H 0.6669 0.2618 0.7848 0.114 Uiso 1 1 calc R . . H4C H 0.7093 0.3224 0.7917 0.114 Uiso 1 1 calc R . . C5 C 0.9189(4) 0.3654(4) 0.7789(4) 0.046(2) Uani 1 1 d . . . C6 C 0.9068(6) 0.3658(6) 0.8438(4) 0.088(4) Uani 1 1 d . . . H6A H 0.8777 0.3993 0.8457 0.131 Uiso 1 1 calc R . . H6B H 0.9467 0.3720 0.8754 0.131 Uiso 1 1 calc R . . H6C H 0.8884 0.3263 0.8506 0.131 Uiso 1 1 calc R . . C7 C 0.9328(5) 0.4335(4) 0.7630(5) 0.062(3) Uani 1 1 d . . . H7A H 0.9469 0.4337 0.7261 0.093 Uiso 1 1 calc R . . H7B H 0.9658 0.4511 0.7969 0.093 Uiso 1 1 calc R . . H7C H 0.8944 0.4582 0.7560 0.093 Uiso 1 1 calc R . . C8 C 0.9779(4) 0.3268(4) 0.7814(5) 0.058(3) Uani 1 1 d . . . H8A H 0.9707 0.2839 0.7909 0.087 Uiso 1 1 calc R . . H8B H 1.0139 0.3433 0.8130 0.087 Uiso 1 1 calc R . . H8C H 0.9868 0.3287 0.7418 0.087 Uiso 1 1 calc R . . C9 C 0.8890(4) 0.1570(4) 0.7101(4) 0.045(2) Uani 1 1 d . . . C10 C 0.9553(5) 0.1533(5) 0.7034(6) 0.073(3) Uani 1 1 d . . . H10A H 0.9533 0.1550 0.6601 0.110 Uiso 1 1 calc R . . H10B H 0.9749 0.1144 0.7209 0.110 Uiso 1 1 calc R . . H10C H 0.9803 0.1879 0.7249 0.110 Uiso 1 1 calc R . . C11 C 0.8476(6) 0.1055(5) 0.6710(5) 0.070(3) Uani 1 1 d . . . H11A H 0.8044 0.1090 0.6738 0.105 Uiso 1 1 calc R . . H11B H 0.8648 0.0651 0.6861 0.105 Uiso 1 1 calc R . . H11C H 0.8475 0.1101 0.6283 0.105 Uiso 1 1 calc R . . C12 C 0.8943(5) 0.1410(4) 0.7785(4) 0.062(3) Uani 1 1 d . . . H12A H 0.9245 0.1689 0.8054 0.093 Uiso 1 1 calc R . . H12B H 0.9088 0.0984 0.7870 0.093 Uiso 1 1 calc R . . H12C H 0.8530 0.1457 0.7857 0.093 Uiso 1 1 calc R . . C13 C 0.7431(5) 0.4877(5) 0.6701(5) 0.061(3) Uani 1 1 d D . . C14 C 0.7849(7) 0.5387(5) 0.6548(7) 0.101(5) Uani 1 1 d D A . H14A H 0.8262 0.5384 0.6852 0.152 Uiso 1 1 calc R . . H14B H 0.7649 0.5789 0.6551 0.152 Uiso 1 1 calc R . . H14C H 0.7901 0.5311 0.6143 0.152 Uiso 1 1 calc R . . C15 C 0.6752(6) 0.4924(6) 0.6223(7) 0.099(4) Uani 1 1 d D A . H15A H 0.6789 0.4871 0.5810 0.149 Uiso 1 1 calc R . . H15B H 0.6569 0.5329 0.6258 0.149 Uiso 1 1 calc R . . H15C H 0.6479 0.4601 0.6308 0.149 Uiso 1 1 calc R . . C16 C 0.7497(11) 0.5070(9) 0.7390(9) 0.056(6) Uiso 0.52 1 d PD A 1 C16A C 0.7184(11) 0.4923(10) 0.7291(8) 0.056(6) Uiso 0.48 1 d PD A 2 C17 C 0.7802(4) 0.4367(4) 0.4555(4) 0.043(2) Uani 1 1 d . . . C18 C 0.7899(7) 0.4297(5) 0.3906(5) 0.086(4) Uani 1 1 d . . . H18A H 0.8344 0.4214 0.3947 0.129 Uiso 1 1 calc R . . H18B H 0.7772 0.4679 0.3675 0.129 Uiso 1 1 calc R . . H18C H 0.7642 0.3955 0.3691 0.129 Uiso 1 1 calc R . . C19 C 0.8177(6) 0.4934(4) 0.4873(5) 0.073(3) Uani 1 1 d . . . H19A H 0.8128 0.4976 0.5283 0.110 Uiso 1 1 calc R . . H19B H 0.8017 0.5305 0.4636 0.110 Uiso 1 1 calc R . . H19C H 0.8623 0.4881 0.4901 0.110 Uiso 1 1 calc R . . C20 C 0.7088(5) 0.4471(6) 0.4474(6) 0.085(4) Uani 1 1 d . . . H20A H 0.6851 0.4106 0.4286 0.127 Uiso 1 1 calc R . . H20B H 0.6943 0.4830 0.4212 0.127 Uiso 1 1 calc R . . H20C H 0.7020 0.4544 0.4874 0.127 Uiso 1 1 calc R . . C21 C 0.8720(4) 0.2230(4) 0.4863(4) 0.040(2) Uani 1 1 d . . . C22 C 0.8690(7) 0.2301(5) 0.4173(5) 0.081(4) Uani 1 1 d . . . H22A H 0.8249 0.2314 0.3926 0.121 Uiso 1 1 calc R . . H22B H 0.8902 0.1951 0.4046 0.121 Uiso 1 1 calc R . . H22C H 0.8901 0.2684 0.4115 0.121 Uiso 1 1 calc R . . C23 C 0.9417(5) 0.2147(5) 0.5252(5) 0.071(3) Uani 1 1 d . . . H23A H 0.9665 0.2504 0.5193 0.107 Uiso 1 1 calc R . . H23B H 0.9590 0.1772 0.5123 0.107 Uiso 1 1 calc R . . H23C H 0.9435 0.2114 0.5684 0.107 Uiso 1 1 calc R . . C24 C 0.8335(5) 0.1648(4) 0.4920(5) 0.064(3) Uani 1 1 d . . . H24A H 0.8360 0.1579 0.5350 0.097 Uiso 1 1 calc R . . H24B H 0.8509 0.1290 0.4762 0.097 Uiso 1 1 calc R . . H24C H 0.7895 0.1706 0.4685 0.097 Uiso 1 1 calc R . . C25 C 0.6521(4) 0.2575(5) 0.4694(4) 0.052(3) Uani 1 1 d D . . C26 C 0.5989(5) 0.3002(8) 0.4791(8) 0.140(7) Uani 1 1 d D B . H26A H 0.5577 0.2821 0.4588 0.211 Uiso 1 1 calc R . . H26B H 0.6020 0.3409 0.4617 0.211 Uiso 1 1 calc R . . H26C H 0.6035 0.3043 0.5228 0.211 Uiso 1 1 calc R . . C27 C 0.6348(10) 0.2641(11) 0.3968(9) 0.063(6) Uiso 0.55 1 d PD B 1 C27A C 0.6482(13) 0.2367(13) 0.4005(9) 0.060(7) Uiso 0.45 1 d PD B 2 C28 C 0.6361(14) 0.2002(12) 0.5047(13) 0.071(9) Uiso 0.47 1 d PD B 1 C28A C 0.6498(11) 0.1858(8) 0.4884(11) 0.063(7) Uiso 0.53 1 d PD B 2 C29 C 0.9895(4) 0.4027(4) 0.5805(4) 0.035(2) Uani 1 1 d . . . C30 C 1.0069(4) 0.4103(4) 0.5198(4) 0.046(2) Uani 1 1 d . . . H30A H 1.0053 0.3700 0.5000 0.069 Uiso 1 1 calc R . . H30B H 1.0495 0.4272 0.5283 0.069 Uiso 1 1 calc R . . H30C H 0.9769 0.4383 0.4928 0.069 Uiso 1 1 calc R . . C31 C 1.0407(4) 0.3609(5) 0.6244(5) 0.063(3) Uani 1 1 d . . . H31A H 1.0301 0.3551 0.6628 0.095 Uiso 1 1 calc R . . H31B H 1.0820 0.3808 0.6327 0.095 Uiso 1 1 calc R . . H31C H 1.0420 0.3208 0.6052 0.095 Uiso 1 1 calc R . . C32 C 0.9924(5) 0.4676(4) 0.6092(5) 0.057(3) Uani 1 1 d . . . H32A H 0.9562 0.4920 0.5862 0.085 Uiso 1 1 calc R . . H32B H 1.0314 0.4882 0.6081 0.085 Uiso 1 1 calc R . . H32C H 0.9914 0.4638 0.6516 0.085 Uiso 1 1 calc R . . C33 C 0.6658(4) 1.0055(4) 0.3177(4) 0.045(2) Uani 1 1 d . . . C34 C 0.6223(5) 1.0624(4) 0.3165(5) 0.065(3) Uani 1 1 d . D . H34A H 0.5786 1.0514 0.2955 0.098 Uiso 1 1 calc R . . H34B H 0.6356 1.0965 0.2949 0.098 Uiso 1 1 calc R . . H34C H 0.6254 1.0751 0.3584 0.098 Uiso 1 1 calc R . . C35 C 0.6600(5) 0.9889(5) 0.2507(4) 0.058(3) Uani 1 1 d . D . H35A H 0.6891 0.9552 0.2495 0.087 Uiso 1 1 calc R . . H35B H 0.6705 1.0250 0.2298 0.087 Uiso 1 1 calc R . . H35C H 0.6168 0.9758 0.2304 0.087 Uiso 1 1 calc R . . C36 C 0.7351(5) 1.0247(5) 0.3530(5) 0.079(4) Uani 1 1 d . D . H36A H 0.7373 1.0350 0.3953 0.119 Uiso 1 1 calc R . . H36B H 0.7474 1.0607 0.3332 0.119 Uiso 1 1 calc R . . H36C H 0.7638 0.9905 0.3525 0.119 Uiso 1 1 calc R . . C37 C 0.5220(4) 0.9029(4) 0.4232(4) 0.034(2) Uani 1 1 d . . . C38 C 0.4874(5) 0.9660(4) 0.4127(5) 0.058(3) Uani 1 1 d . D . H38A H 0.4731 0.9749 0.3690 0.087 Uiso 1 1 calc R . . H38B H 0.5163 0.9985 0.4336 0.087 Uiso 1 1 calc R . . H38C H 0.4511 0.9645 0.4290 0.087 Uiso 1 1 calc R . . C39 C 0.4763(4) 0.8527(5) 0.3911(4) 0.053(3) Uani 1 1 d . D . H39A H 0.4599 0.8628 0.3477 0.080 Uiso 1 1 calc R . . H39B H 0.4413 0.8502 0.4092 0.080 Uiso 1 1 calc R . . H39C H 0.4982 0.8131 0.3956 0.080 Uiso 1 1 calc R . . C40 C 0.5432(5) 0.8899(5) 0.4924(4) 0.056(3) Uani 1 1 d . D . H40A H 0.5062 0.8878 0.5077 0.083 Uiso 1 1 calc R . . H40B H 0.5710 0.9230 0.5134 0.083 Uiso 1 1 calc R . . H40C H 0.5658 0.8506 0.5000 0.083 Uiso 1 1 calc R . . C41 C 0.7349(4) 0.9644(4) 0.5337(4) 0.045(2) Uani 1 1 d . . . C42 C 0.7412(7) 0.9228(6) 0.5892(5) 0.100(5) Uani 1 1 d . C . H42A H 0.7006 0.9206 0.5983 0.151 Uiso 1 1 calc R . . H42B H 0.7730 0.9398 0.6244 0.151 Uiso 1 1 calc R . . H42C H 0.7539 0.8814 0.5804 0.151 Uiso 1 1 calc R . . C43 C 0.7088(10) 1.0366(10) 0.5343(10) 0.054(6) Uiso 0.53 1 d P C 1 C43A C 0.6951(11) 1.0165(11) 0.5528(11) 0.053(6) Uiso 0.47 1 d P C 2 C44 C 0.8027(5) 0.9803(5) 0.5312(5) 0.076(3) Uani 1 1 d . C . H44A H 0.8249 0.9423 0.5271 0.114 Uiso 1 1 calc R . . H44B H 0.8254 1.0015 0.5689 0.114 Uiso 1 1 calc R . . H44C H 0.8003 1.0072 0.4962 0.114 Uiso 1 1 calc R . . C45 C 0.5213(4) 0.8406(4) 0.2224(4) 0.037(2) Uani 1 1 d . . . C46 C 0.5536(6) 0.8445(6) 0.1698(5) 0.084(4) Uani 1 1 d . D . H46A H 0.5716 0.8857 0.1694 0.125 Uiso 1 1 calc R . . H46B H 0.5223 0.8367 0.1307 0.125 Uiso 1 1 calc R . . H46C H 0.5872 0.8136 0.1766 0.125 Uiso 1 1 calc R . . C47 C 0.4640(4) 0.8861(4) 0.2054(4) 0.053(3) Uani 1 1 d . D . H47A H 0.4425 0.8851 0.2374 0.079 Uiso 1 1 calc R . . H47B H 0.4346 0.8736 0.1665 0.079 Uiso 1 1 calc R . . H47C H 0.4791 0.9279 0.2018 0.079 Uiso 1 1 calc R . . C48 C 0.4965(5) 0.7749(4) 0.2261(5) 0.070(3) Uani 1 1 d . D . H48A H 0.5316 0.7457 0.2337 0.105 Uiso 1 1 calc R . . H48B H 0.4653 0.7646 0.1876 0.105 Uiso 1 1 calc R . . H48C H 0.4770 0.7727 0.2595 0.105 Uiso 1 1 calc R . . C49 C 0.6921(5) 0.6669(4) 0.3102(4) 0.054(3) Uani 1 1 d . . . C50 C 0.6888(6) 0.6946(5) 0.2467(4) 0.080(4) Uani 1 1 d . D . H50A H 0.6523 0.7220 0.2337 0.119 Uiso 1 1 calc R . . H50B H 0.6848 0.6612 0.2170 0.119 Uiso 1 1 calc R . . H50C H 0.7273 0.7180 0.2493 0.119 Uiso 1 1 calc R . . C51 C 0.6258(6) 0.6395(5) 0.3085(5) 0.077(4) Uani 1 1 d . D . H51A H 0.6281 0.6201 0.3478 0.115 Uiso 1 1 calc R . . H51B H 0.6135 0.6086 0.2760 0.115 Uiso 1 1 calc R . . H51C H 0.5945 0.6726 0.3006 0.115 Uiso 1 1 calc R . . C52 C 0.7415(6) 0.6132(5) 0.3238(5) 0.079(4) Uani 1 1 d . D . H52A H 0.7808 0.6276 0.3167 0.119 Uiso 1 1 calc R . . H52B H 0.7250 0.5784 0.2968 0.119 Uiso 1 1 calc R . . H52C H 0.7498 0.6002 0.3664 0.119 Uiso 1 1 calc R . . C53 C 0.8303(5) 0.7461(5) 0.5072(4) 0.054(3) Uani 1 1 d . . . C54 C 0.8635(5) 0.6830(5) 0.5072(5) 0.071(3) Uani 1 1 d D D . H54A H 0.8995 0.6797 0.5437 0.106 Uiso 1 1 calc R . . H54B H 0.8783 0.6800 0.4708 0.106 Uiso 1 1 calc R . . H54C H 0.8337 0.6496 0.5070 0.106 Uiso 1 1 calc R . . C55 C 0.8131(12) 0.7706(13) 0.5664(11) 0.042(7) Uiso 0.36 1 d PD D 1 C55A C 0.8040(7) 0.7383(7) 0.5651(6) 0.041(4) Uiso 0.64 1 d PD D 2 C56 C 0.8800(6) 0.7982(6) 0.5091(6) 0.103(5) Uani 1 1 d D D . H56A H 0.8592 0.8385 0.5049 0.154 Uiso 1 1 calc R . . H56B H 0.8987 0.7923 0.4755 0.154 Uiso 1 1 calc R . . H56C H 0.9131 0.7965 0.5480 0.154 Uiso 1 1 calc R . . C57 C 0.6158(5) 0.6842(4) 0.4870(5) 0.056(3) Uani 1 1 d . . . C58 C 0.5471(5) 0.6783(6) 0.4482(6) 0.085(4) Uani 1 1 d . D . H58A H 0.5231 0.6553 0.4710 0.127 Uiso 1 1 calc R . . H58B H 0.5454 0.6564 0.4103 0.127 Uiso 1 1 calc R . . H58C H 0.5288 0.7194 0.4385 0.127 Uiso 1 1 calc R . . C59 C 0.6333(11) 0.6089(10) 0.4842(11) 0.046(6) Uiso 0.47 1 d P D 1 C59A C 0.6511(10) 0.6213(9) 0.5127(10) 0.050(5) Uiso 0.53 1 d P D 2 C60 C 0.6192(7) 0.7132(6) 0.5482(6) 0.103(5) Uani 1 1 d . D . H60A H 0.6627 0.7117 0.5743 0.155 Uiso 1 1 calc R . . H60B H 0.5919 0.6905 0.5675 0.155 Uiso 1 1 calc R . . H60C H 0.6054 0.7562 0.5421 0.155 Uiso 1 1 calc R . . C61 C 0.8354(5) 0.8358(4) 0.3119(5) 0.072(3) Uani 1 1 d D . . C62 C 0.8758(10) 0.8906(9) 0.3493(9) 0.106(7) Uiso 0.65 1 d PD D 1 C62A C 0.8995(12) 0.8488(16) 0.3643(13) 0.101(12) Uiso 0.35 1 d PD D 2 C63 C 0.8490(18) 0.7807(12) 0.2717(14) 0.085(12) Uiso 0.34 1 d PD D 1 C63A C 0.8781(9) 0.7801(7) 0.3029(10) 0.084(6) Uiso 0.66 1 d PD D 2 C64 C 0.7974(8) 0.8590(8) 0.2455(6) 0.077(5) Uiso 0.65 1 d PD D 1 C64A C 0.8168(15) 0.8963(9) 0.2732(12) 0.071(9) Uiso 0.35 1 d PD D 2 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 Na1 0.053(2) 0.063(2) 0.040(2) 0.0051(18) 0.0028(18) -0.0060(18) Na2 0.067(3) 0.042(2) 0.048(2) 0.0087(17) 0.0249(19) -0.0084(17) Na3 0.062(3) 0.067(3) 0.064(3) -0.002(2) 0.036(2) 0.007(2) Na4 0.074(3) 0.069(3) 0.055(3) -0.016(2) 0.016(2) -0.002(2) Na5 0.062(3) 0.073(3) 0.061(3) -0.010(2) 0.031(2) 0.003(2) Na6 0.036(2) 0.094(3) 0.059(3) 0.009(2) 0.0159(19) 0.019(2) Na7 0.056(2) 0.047(2) 0.045(2) 0.0172(17) 0.0079(18) 0.0063(17) Na8 0.079(3) 0.042(2) 0.059(3) -0.0033(18) 0.018(2) -0.0106(19) P1 0.0438(15) 0.0473(14) 0.0303(14) -0.0016(11) 0.0160(11) -0.0004(11) P2 0.0370(14) 0.0405(13) 0.0268(13) 0.0024(10) 0.0078(10) -0.0079(10) P3 0.0393(14) 0.0354(13) 0.0313(13) 0.0017(10) 0.0145(11) -0.0052(10) P4 0.0447(15) 0.0462(14) 0.0233(12) 0.0025(10) 0.0065(11) -0.0109(11) P5 0.0291(13) 0.0313(12) 0.0245(12) 0.0036(9) 0.0065(10) 0.0052(9) P6 0.0327(13) 0.0282(12) 0.0350(13) -0.0053(10) 0.0070(10) -0.0009(10) P7 0.0386(14) 0.0508(15) 0.0325(13) 0.0064(11) 0.0148(11) 0.0172(11) P8 0.0433(15) 0.0362(13) 0.0364(14) 0.0046(10) 0.0117(11) 0.0132(11) N1 0.033(4) 0.051(4) 0.029(4) -0.002(3) 0.012(3) -0.005(3) N2 0.037(4) 0.039(4) 0.028(4) -0.008(3) 0.006(3) -0.014(3) N3 0.051(5) 0.044(4) 0.045(5) -0.002(4) 0.011(4) 0.007(4) N4 0.055(5) 0.023(4) 0.032(4) 0.007(3) 0.012(4) -0.007(3) N5 0.035(4) 0.037(4) 0.033(4) 0.003(3) 0.006(3) -0.003(3) N6 0.041(4) 0.031(4) 0.037(4) -0.007(3) 0.016(4) -0.008(3) N7 0.040(4) 0.029(4) 0.032(4) -0.004(3) 0.013(3) -0.009(3) N8 0.037(5) 0.058(5) 0.037(4) -0.003(4) 0.008(4) -0.018(4) N9 0.035(4) 0.031(4) 0.025(4) 0.004(3) 0.010(3) -0.001(3) N10 0.027(4) 0.033(4) 0.026(4) 0.002(3) 0.011(3) 0.003(3) N11 0.040(4) 0.034(4) 0.027(4) -0.006(3) -0.001(3) 0.000(3) N12 0.021(4) 0.038(4) 0.028(4) -0.005(3) 0.004(3) 0.005(3) N13 0.041(4) 0.035(4) 0.030(4) -0.005(3) 0.005(3) 0.015(3) N14 0.027(4) 0.049(4) 0.037(4) 0.004(3) 0.005(3) 0.013(3) N15 0.044(5) 0.038(4) 0.046(5) 0.011(3) 0.023(4) 0.015(3) N16 0.033(4) 0.061(5) 0.053(5) 0.016(4) 0.030(4) 0.016(4) C1 0.042(6) 0.072(7) 0.030(5) 0.006(5) 0.015(5) -0.020(5) C2 0.053(7) 0.100(9) 0.074(8) -0.003(7) 0.024(6) -0.046(6) C3 0.041(7) 0.118(10) 0.068(8) 0.022(7) 0.007(6) -0.011(6) C4 0.065(8) 0.120(10) 0.054(7) 0.001(7) 0.036(6) -0.026(7) C5 0.051(6) 0.051(6) 0.031(5) -0.010(4) 0.006(5) -0.015(5) C6 0.093(10) 0.144(11) 0.025(6) -0.014(6) 0.015(6) -0.049(8) C7 0.064(7) 0.051(6) 0.065(7) -0.015(5) 0.008(6) -0.016(5) C8 0.032(6) 0.060(6) 0.070(7) -0.002(5) -0.003(5) -0.013(5) C9 0.053(6) 0.036(5) 0.049(6) 0.005(4) 0.018(5) -0.006(4) C10 0.079(9) 0.049(6) 0.109(10) 0.027(6) 0.053(7) 0.012(6) C11 0.109(10) 0.050(6) 0.045(6) -0.005(5) 0.014(6) -0.017(6) C12 0.091(9) 0.041(6) 0.047(6) 0.008(5) 0.008(6) 0.001(5) C13 0.065(8) 0.061(7) 0.066(7) -0.001(5) 0.035(6) 0.022(6) C14 0.138(13) 0.040(6) 0.144(13) 0.011(7) 0.069(11) 0.023(7) C15 0.077(9) 0.082(9) 0.136(13) 0.029(8) 0.026(9) 0.032(7) C17 0.043(6) 0.048(6) 0.035(5) 0.019(4) 0.006(4) 0.011(4) C18 0.146(12) 0.064(7) 0.054(7) 0.034(6) 0.038(8) 0.024(7) C19 0.090(9) 0.034(6) 0.080(8) 0.017(5) -0.002(7) -0.008(5) C20 0.061(8) 0.080(8) 0.110(10) 0.046(7) 0.018(7) 0.019(6) C21 0.059(6) 0.029(5) 0.037(5) -0.006(4) 0.019(5) -0.009(4) C22 0.147(12) 0.060(7) 0.052(7) -0.011(6) 0.055(8) 0.003(7) C23 0.066(8) 0.059(7) 0.085(8) -0.031(6) 0.016(7) 0.016(6) C24 0.089(8) 0.034(5) 0.078(8) 0.005(5) 0.036(7) 0.005(5) C25 0.042(6) 0.076(7) 0.033(5) -0.005(5) 0.000(5) -0.020(5) C26 0.013(7) 0.172(15) 0.215(19) -0.065(14) -0.001(9) -0.009(8) C29 0.025(5) 0.037(5) 0.045(6) -0.007(4) 0.011(4) -0.006(4) C30 0.041(6) 0.046(5) 0.057(6) -0.001(5) 0.023(5) -0.001(4) C31 0.032(6) 0.079(7) 0.079(8) 0.029(6) 0.016(5) -0.001(5) C32 0.047(6) 0.066(7) 0.061(7) -0.013(5) 0.022(5) -0.025(5) C33 0.055(6) 0.035(5) 0.048(6) 0.017(4) 0.019(5) 0.002(4) C34 0.073(8) 0.040(6) 0.089(8) 0.028(5) 0.034(7) 0.001(5) C35 0.063(7) 0.072(7) 0.045(6) 0.015(5) 0.024(5) -0.005(5) C36 0.070(8) 0.069(7) 0.089(9) 0.039(6) 0.004(7) -0.032(6) C37 0.027(5) 0.045(5) 0.034(5) 0.002(4) 0.019(4) -0.001(4) C38 0.063(7) 0.060(6) 0.067(7) 0.005(5) 0.044(6) 0.024(5) C39 0.047(6) 0.077(7) 0.045(6) 0.002(5) 0.026(5) -0.011(5) C40 0.052(6) 0.097(8) 0.020(5) 0.015(5) 0.013(5) 0.013(6) C41 0.039(6) 0.048(5) 0.039(6) -0.022(5) -0.002(4) -0.002(4) C42 0.132(12) 0.132(11) 0.024(6) -0.021(7) 0.000(7) -0.054(9) C44 0.059(8) 0.085(8) 0.071(8) -0.011(6) -0.003(6) -0.035(6) C45 0.037(5) 0.042(5) 0.027(5) -0.004(4) 0.004(4) 0.011(4) C46 0.075(8) 0.137(11) 0.035(6) -0.017(7) 0.011(6) 0.024(8) C47 0.042(6) 0.058(6) 0.042(6) -0.001(5) -0.014(5) 0.014(5) C48 0.074(8) 0.043(6) 0.056(7) -0.009(5) -0.042(6) -0.007(5) C49 0.066(7) 0.050(6) 0.044(6) -0.008(5) 0.015(5) 0.011(5) C50 0.126(11) 0.072(8) 0.036(6) -0.006(5) 0.015(7) 0.013(7) C51 0.083(9) 0.059(7) 0.071(8) -0.024(6) -0.006(7) 0.017(6) C52 0.107(10) 0.065(7) 0.053(7) -0.019(6) 0.004(7) 0.037(7) C53 0.045(6) 0.072(7) 0.038(6) -0.007(5) 0.002(5) 0.009(5) C54 0.068(8) 0.082(8) 0.047(6) 0.002(6) -0.009(6) 0.041(6) C56 0.068(9) 0.095(9) 0.106(11) 0.008(8) -0.039(8) -0.009(7) C57 0.076(8) 0.043(6) 0.060(7) 0.036(5) 0.036(6) 0.023(5) C58 0.057(8) 0.079(8) 0.125(11) 0.043(8) 0.038(8) 0.010(6) C60 0.145(13) 0.104(10) 0.101(11) 0.025(8) 0.098(10) 0.005(9) C61 0.061(7) 0.079(8) 0.085(8) 0.034(7) 0.035(7) 0.042(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na1 N4 2.350(8) . ? Na1 N8 2.350(8) . ? Na1 N1 2.801(7) . ? Na1 N6 2.849(7) . ? Na1 Na4 3.104(5) . ? Na1 Na2 3.109(5) . ? Na1 P2 3.170(4) . ? Na1 P4 3.208(4) . ? Na2 N7 2.346(7) . ? Na2 N4 2.348(7) . ? Na2 N2 2.766(7) . ? Na2 N6 2.860(8) . ? Na2 Na3 3.124(5) . ? Na2 P2 3.166(4) . ? Na2 P3 3.203(4) . ? Na3 N3 2.304(8) . ? Na3 N7 2.310(7) . ? Na3 N5 2.886(8) . ? Na3 N2 2.961(7) . ? Na3 Na4 3.117(6) . ? Na3 P3 3.195(4) . ? Na3 P1 3.239(4) . ? Na4 N8 2.313(8) . ? Na4 N3 2.337(8) . ? Na4 N5 2.833(8) . ? Na4 N1 2.960(8) . ? Na4 P4 3.167(4) . ? Na4 P1 3.224(5) . ? Na5 N16 2.314(8) . ? Na5 N11 2.329(8) . ? Na5 N14 2.847(8) . ? Na5 N9 2.864(7) . ? Na5 Na6 3.118(6) . ? Na5 Na8 3.127(5) . ? Na5 P7 3.154(4) . ? Na5 P6 3.174(4) . ? Na5 Na7 4.142(5) . ? Na6 N16 2.339(8) . ? Na6 N12 2.344(7) . ? Na6 N9 2.903(7) . ? Na6 N13 3.018(7) . ? Na6 Na7 3.130(5) . ? Na6 P5 3.217(4) . ? Na6 P7 3.295(4) . ? Na7 N15 2.335(7) . ? Na7 N12 2.343(7) . ? Na7 N10 2.762(7) . ? Na7 N13 2.808(7) . ? Na7 Na8 3.138(5) . ? Na7 P5 3.166(4) . ? Na7 P8 3.167(4) . ? Na8 N11 2.317(7) . ? Na8 N15 2.327(8) . ? Na8 N14 2.915(7) . ? Na8 N10 3.045(7) . ? Na8 C55 3.12(3) . ? Na8 P8 3.214(4) . ? Na8 P6 3.283(4) . ? P1 N3 1.637(8) . ? P1 N2 1.768(7) . ? P1 N1 1.792(7) . ? P1 P2 2.620(3) . ? P2 N4 1.640(7) . ? P2 N2 1.790(7) . ? P2 N1 1.793(7) . ? P3 N7 1.650(7) . ? P3 N5 1.794(7) . ? P3 N6 1.798(6) . ? P3 P4 2.624(3) . ? P4 N8 1.629(7) . ? P4 N5 1.795(7) . ? P4 N6 1.801(7) . ? P5 N12 1.648(6) . ? P5 N10 1.782(6) . ? P5 N9 1.795(7) . ? P5 P6 2.623(3) . ? P6 N11 1.644(7) . ? P6 N10 1.790(6) . ? P6 N9 1.799(6) . ? P7 N16 1.627(7) . ? P7 N13 1.787(7) . ? P7 N14 1.799(7) . ? P7 P8 2.636(3) . ? P8 N15 1.645(7) . ? P8 N14 1.788(7) . ? P8 N13 1.794(7) . ? N1 C1 1.512(11) . ? N2 C5 1.500(11) . ? N3 C13 1.497(12) . ? N4 C9 1.498(10) . ? N5 C17 1.518(10) . ? N6 C21 1.506(10) . ? N7 C29 1.496(10) . ? N8 C25 1.516(11) . ? N9 C33 1.497(10) . ? N10 C37 1.506(10) . ? N11 C41 1.488(10) . ? N12 C45 1.499(10) . ? N13 C49 1.511(11) . ? N14 C53 1.502(11) . ? N15 C57 1.491(11) . ? N16 C61 1.540(12) . ? C1 C4 1.510(13) . ? C1 C3 1.512(14) . ? C1 C2 1.533(14) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C8 1.509(13) . ? C5 C7 1.544(13) . ? C5 C6 1.551(13) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.490(13) . ? C9 C11 1.525(13) . ? C9 C12 1.543(13) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.516(16) . ? C13 C15 1.560(16) . ? C13 C16 1.56(2) . ? C13 C16A 1.565(15) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C17 C19 1.515(13) . ? C17 C20 1.526(13) . ? C17 C18 1.534(14) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C24 1.520(12) . ? C21 C23 1.528(14) . ? C21 C22 1.537(13) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.533(16) . ? C25 C28 1.55(3) . ? C25 C27 1.57(2) . ? C25 C27A 1.585(17) . ? C25 C28A 1.588(16) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C29 C32 1.518(12) . ? C29 C30 1.520(12) . ? C29 C31 1.542(12) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C35 1.513(13) . ? C33 C34 1.531(13) . ? C33 C36 1.544(14) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C39 1.496(12) . ? C37 C40 1.513(11) . ? C37 C38 1.524(12) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.501(14) . ? C41 C44 1.525(14) . ? C41 C43A 1.54(2) . ? C41 C43 1.64(2) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C48 1.507(12) . ? C45 C46 1.535(13) . ? C45 C47 1.535(11) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.524(14) . ? C49 C52 1.537(13) . ? C49 C51 1.544(15) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.523(13) . ? C53 C56 1.539(15) . ? C53 C55 1.57(3) . ? C53 C55A 1.568(17) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 C60 1.486(16) . ? C57 C58 1.503(15) . ? C57 C59A 1.57(2) . ? C57 C59 1.65(2) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 C64A 1.541(12) . ? C61 C63A 1.552(11) . ? C61 C62 1.554(12) . ? C61 C63 1.556(12) . ? C61 C64 1.563(11) . ? C61 C62A 1.569(13) . ? 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 N4 Na1 N8 155.9(3) . . ? N4 Na1 N1 64.4(2) . . ? N8 Na1 N1 105.5(3) . . ? N4 Na1 N6 102.9(2) . . ? N8 Na1 N6 63.1(2) . . ? N1 Na1 N6 123.4(2) . . ? N4 Na1 Na4 113.4(2) . . ? N8 Na1 Na4 47.8(2) . . ? N1 Na1 Na4 59.90(17) . . ? N6 Na1 Na4 80.95(17) . . ? N4 Na1 Na2 48.55(18) . . ? N8 Na1 Na2 110.2(2) . . ? N1 Na1 Na2 81.52(18) . . ? N6 Na1 Na2 57.18(16) . . ? Na4 Na1 Na2 89.19(14) . . ? N4 Na1 P2 30.17(18) . . ? N8 Na1 P2 136.1(2) . . ? N1 Na1 P2 34.24(15) . . ? N6 Na1 P2 116.75(18) . . ? Na4 Na1 P2 88.33(12) . . ? Na2 Na1 P2 60.55(10) . . ? N4 Na1 P4 134.2(2) . . ? N8 Na1 P4 29.22(18) . . ? N1 Na1 P4 118.67(18) . . ? N6 Na1 P4 33.93(15) . . ? Na4 Na1 P4 60.19(11) . . ? Na2 Na1 P4 85.76(12) . . ? P2 Na1 P4 134.89(13) . . ? N7 Na2 N4 156.5(3) . . ? N7 Na2 N2 105.6(2) . . ? N4 Na2 N2 64.5(2) . . ? N7 Na2 N6 63.7(2) . . ? N4 Na2 N6 102.6(2) . . ? N2 Na2 N6 123.1(2) . . ? N7 Na2 Na1 110.7(2) . . ? N4 Na2 Na1 48.59(19) . . ? N2 Na2 Na1 81.51(17) . . ? N6 Na2 Na1 56.84(16) . . ? N7 Na2 Na3 47.37(18) . . ? N4 Na2 Na3 114.7(2) . . ? N2 Na2 Na3 59.99(16) . . ? N6 Na2 Na3 81.98(17) . . ? Na1 Na2 Na3 90.95(14) . . ? N7 Na2 P2 136.5(2) . . ? N4 Na2 P2 30.23(17) . . ? N2 Na2 P2 34.30(14) . . ? N6 Na2 P2 116.55(18) . . ? Na1 Na2 P2 60.69(10) . . ? Na3 Na2 P2 89.17(12) . . ? N7 Na2 P3 29.80(16) . . ? N4 Na2 P3 134.1(2) . . ? N2 Na2 P3 118.69(18) . . ? N6 Na2 P3 33.91(13) . . ? Na1 Na2 P3 85.57(12) . . ? Na3 Na2 P3 60.63(10) . . ? P2 Na2 P3 134.99(14) . . ? N3 Na3 N7 150.7(3) . . ? N3 Na3 N5 103.4(3) . . ? N7 Na3 N5 63.5(2) . . ? N3 Na3 N2 61.2(2) . . ? N7 Na3 N2 100.7(2) . . ? N5 Na3 N2 119.2(2) . . ? N3 Na3 Na4 48.3(2) . . ? N7 Na3 Na4 109.4(2) . . ? N5 Na3 Na4 56.17(17) . . ? N2 Na3 Na4 80.86(17) . . ? N3 Na3 Na2 106.0(2) . . ? N7 Na3 Na2 48.35(18) . . ? N5 Na3 Na2 81.78(17) . . ? N2 Na3 Na2 53.99(16) . . ? Na4 Na3 Na2 88.69(14) . . ? N3 Na3 P3 132.4(2) . . ? N7 Na3 P3 29.71(17) . . ? N5 Na3 P3 33.84(15) . . ? N2 Na3 P3 113.18(18) . . ? Na4 Na3 P3 84.42(13) . . ? Na2 Na3 P3 60.91(10) . . ? N3 Na3 P1 28.48(19) . . ? N7 Na3 P1 130.2(2) . . ? N5 Na3 P1 114.92(18) . . ? N2 Na3 P1 32.74(14) . . ? Na4 Na3 P1 60.93(11) . . ? Na2 Na3 P1 81.85(12) . . ? P3 Na3 P1 129.87(14) . . ? N8 Na4 N3 152.5(3) . . ? N8 Na4 N5 64.0(2) . . ? N3 Na4 N5 104.1(3) . . ? N8 Na4 N1 101.7(3) . . ? N3 Na4 N1 62.4(2) . . ? N5 Na4 N1 122.3(2) . . ? N8 Na4 Na1 48.8(2) . . ? N3 Na4 Na1 107.5(2) . . ? N5 Na4 Na1 83.03(18) . . ? N1 Na4 Na1 54.95(16) . . ? N8 Na4 Na3 111.9(2) . . ? N3 Na4 Na3 47.4(2) . . ? N5 Na4 Na3 57.80(17) . . ? N1 Na4 Na3 83.02(18) . . ? Na1 Na4 Na3 91.17(15) . . ? N8 Na4 P4 29.72(18) . . ? N3 Na4 P4 133.8(2) . . ? N5 Na4 P4 34.26(14) . . ? N1 Na4 P4 115.17(18) . . ? Na1 Na4 P4 61.53(11) . . ? Na3 Na4 P4 86.70(13) . . ? N8 Na4 P1 131.8(2) . . ? N3 Na4 P1 29.04(19) . . ? N5 Na4 P1 116.96(19) . . ? N1 Na4 P1 33.35(14) . . ? Na1 Na4 P1 83.00(13) . . ? Na3 Na4 P1 61.42(11) . . ? P4 Na4 P1 132.11(15) . . ? N16 Na5 N11 156.1(3) . . ? N16 Na5 N14 64.3(2) . . ? N11 Na5 N14 104.3(2) . . ? N16 Na5 N9 104.6(3) . . ? N11 Na5 N9 64.2(2) . . ? N14 Na5 N9 127.0(2) . . ? N16 Na5 Na6 48.3(2) . . ? N11 Na5 Na6 113.1(2) . . ? N14 Na5 Na6 86.60(18) . . ? N9 Na5 Na6 57.88(16) . . ? N16 Na5 Na8 113.7(2) . . ? N11 Na5 Na8 47.52(19) . . ? N14 Na5 Na8 58.18(17) . . ? N9 Na5 Na8 86.47(17) . . ? Na6 Na5 Na8 97.32(15) . . ? N16 Na5 P7 29.88(18) . . ? N11 Na5 P7 135.3(2) . . ? N14 Na5 P7 34.40(15) . . ? N9 Na5 P7 119.55(18) . . ? Na6 Na5 P7 63.39(11) . . ? Na8 Na5 P7 87.81(13) . . ? N16 Na5 P6 135.2(2) . . ? N11 Na5 P6 30.07(17) . . ? N14 Na5 P6 119.07(19) . . ? N9 Na5 P6 34.17(13) . . ? Na6 Na5 P6 86.98(13) . . ? Na8 Na5 P6 62.79(11) . . ? P7 Na5 P6 135.70(15) . . ? N16 Na5 Na7 78.4(2) . . ? N11 Na5 Na7 77.66(19) . . ? N14 Na5 Na7 63.66(16) . . ? N9 Na5 Na7 63.31(15) . . ? Na6 Na5 Na7 48.59(10) . . ? Na8 Na5 Na7 48.72(10) . . ? P7 Na5 Na7 68.38(10) . . ? P6 Na5 Na7 67.32(10) . . ? N16 Na6 N12 148.4(3) . . ? N16 Na6 N9 102.8(3) . . ? N12 Na6 N9 63.0(2) . . ? N16 Na6 N13 59.9(2) . . ? N12 Na6 N13 100.2(2) . . ? N9 Na6 N13 117.9(2) . . ? N16 Na6 Na5 47.6(2) . . ? N12 Na6 Na5 107.4(2) . . ? N9 Na6 Na5 56.67(16) . . ? N13 Na6 Na5 77.50(17) . . ? N16 Na6 Na7 103.4(2) . . ? N12 Na6 Na7 48.10(18) . . ? N9 Na6 Na7 78.82(16) . . ? N13 Na6 Na7 54.31(16) . . ? Na5 Na6 Na7 83.06(13) . . ? N16 Na6 P5 131.5(2) . . ? N12 Na6 P5 29.48(16) . . ? N9 Na6 P5 33.62(14) . . ? N13 Na6 P5 112.97(17) . . ? Na5 Na6 P5 84.11(12) . . ? Na7 Na6 P5 59.82(10) . . ? N16 Na6 P7 27.42(19) . . ? N12 Na6 P7 129.2(2) . . ? N9 Na6 P7 113.97(18) . . ? N13 Na6 P7 32.52(14) . . ? Na5 Na6 P7 58.84(11) . . ? Na7 Na6 P7 81.15(12) . . ? P5 Na6 P7 129.49(13) . . ? N15 Na7 N12 161.1(3) . . ? N15 Na7 N10 107.0(2) . . ? N12 Na7 N10 64.5(2) . . ? N15 Na7 N13 64.5(2) . . ? N12 Na7 N13 106.4(2) . . ? N10 Na7 N13 128.4(2) . . ? N15 Na7 Na6 116.5(2) . . ? N12 Na7 Na6 48.11(17) . . ? N10 Na7 Na6 84.53(17) . . ? N13 Na7 Na6 60.81(17) . . ? N15 Na7 Na8 47.6(2) . . ? N12 Na7 Na8 117.4(2) . . ? N10 Na7 Na8 61.76(16) . . ? N13 Na7 Na8 84.35(18) . . ? Na6 Na7 Na8 96.85(14) . . ? N15 Na7 P5 138.4(2) . . ? N12 Na7 P5 30.39(16) . . ? N10 Na7 P5 34.13(13) . . ? N13 Na7 P5 120.89(18) . . ? Na6 Na7 P5 61.45(10) . . ? Na8 Na7 P5 90.81(12) . . ? N15 Na7 P8 30.24(17) . . ? N12 Na7 P8 138.3(2) . . ? N10 Na7 P8 121.60(18) . . ? N13 Na7 P8 34.27(15) . . ? Na6 Na7 P8 90.19(12) . . ? Na8 Na7 P8 61.30(10) . . ? P5 Na7 P8 138.49(13) . . ? N15 Na7 Na5 80.2(2) . . ? N12 Na7 Na5 80.95(19) . . ? N10 Na7 Na5 64.67(15) . . ? N13 Na7 Na5 63.76(16) . . ? Na6 Na7 Na5 48.35(10) . . ? Na8 Na7 Na5 48.50(10) . . ? P5 Na7 Na5 69.54(9) . . ? P8 Na7 Na5 68.96(10) . . ? N11 Na8 N15 147.5(3) . . ? N11 Na8 N14 102.5(3) . . ? N15 Na8 N14 62.7(2) . . ? N11 Na8 N10 60.4(2) . . ? N15 Na8 N10 98.8(2) . . ? N14 Na8 N10 117.1(2) . . ? N11 Na8 C55 103.4(6) . . ? N15 Na8 C55 88.4(6) . . ? N14 Na8 C55 48.9(5) . . ? N10 Na8 C55 158.4(5) . . ? N11 Na8 Na5 47.87(19) . . ? N15 Na8 Na5 106.4(2) . . ? N14 Na8 Na5 56.09(17) . . ? N10 Na8 Na5 77.71(16) . . ? C55 Na8 Na5 80.7(4) . . ? N11 Na8 Na7 102.9(2) . . ? N15 Na8 Na7 47.80(19) . . ? N14 Na8 Na7 78.82(17) . . ? N10 Na8 Na7 53.05(14) . . ? C55 Na8 Na7 125.2(5) . . ? Na5 Na8 Na7 82.78(13) . . ? N11 Na8 P8 131.0(2) . . ? N15 Na8 P8 29.33(18) . . ? N14 Na8 P8 33.47(15) . . ? N10 Na8 P8 111.65(16) . . ? C55 Na8 P8 66.6(5) . . ? Na5 Na8 P8 83.30(12) . . ? Na7 Na8 P8 59.79(10) . . ? N11 Na8 P6 27.92(17) . . ? N15 Na8 P6 127.9(2) . . ? N14 Na8 P6 113.69(18) . . ? N10 Na8 P6 32.59(13) . . ? C55 Na8 P6 130.6(5) . . ? Na5 Na8 P6 59.31(10) . . ? Na7 Na8 P6 80.14(11) . . ? P8 Na8 P6 128.55(13) . . ? N3 P1 N2 107.0(4) . . ? N3 P1 N1 109.0(3) . . ? N2 P1 N1 80.0(3) . . ? N3 P1 P2 131.2(3) . . ? N2 P1 P2 42.9(2) . . ? N1 P1 P2 43.1(2) . . ? N3 P1 Na4 43.9(3) . . ? N2 P1 Na4 100.3(2) . . ? N1 P1 Na4 65.2(2) . . ? P2 P1 Na4 96.31(11) . . ? N3 P1 Na3 42.1(3) . . ? N2 P1 Na3 64.9(2) . . ? N1 P1 Na3 102.6(2) . . ? P2 P1 Na3 97.25(11) . . ? Na4 P1 Na3 57.66(11) . . ? N4 P2 N2 106.6(3) . . ? N4 P2 N1 107.6(3) . . ? N2 P2 N1 79.3(3) . . ? N4 P2 P1 129.6(2) . . ? N2 P2 P1 42.2(2) . . ? N1 P2 P1 43.0(2) . . ? N4 P2 Na2 46.1(2) . . ? N2 P2 Na2 60.5(2) . . ? N1 P2 Na2 98.6(2) . . ? P1 P2 Na2 91.73(10) . . ? N4 P2 Na1 46.0(3) . . ? N2 P2 Na1 97.7(2) . . ? N1 P2 Na1 61.5(2) . . ? P1 P2 Na1 92.35(10) . . ? Na2 P2 Na1 58.76(10) . . ? N7 P3 N5 107.5(3) . . ? N7 P3 N6 107.5(3) . . ? N5 P3 N6 80.1(3) . . ? N7 P3 P4 130.7(2) . . ? N5 P3 P4 43.1(2) . . ? N6 P3 P4 43.2(2) . . ? N7 P3 Na3 43.9(2) . . ? N5 P3 Na3 63.6(2) . . ? N6 P3 Na3 100.0(2) . . ? P4 P3 Na3 95.18(11) . . ? N7 P3 Na2 45.0(2) . . ? N5 P3 Na2 100.2(2) . . ? N6 P3 Na2 62.5(2) . . ? P4 P3 Na2 94.56(10) . . ? Na3 P3 Na2 58.46(10) . . ? N8 P4 N5 107.4(3) . . ? N8 P4 N6 106.7(3) . . ? N5 P4 N6 80.0(3) . . ? N8 P4 P3 130.1(3) . . ? N5 P4 P3 43.0(2) . . ? N6 P4 P3 43.2(2) . . ? N8 P4 Na4 44.7(3) . . ? N5 P4 Na4 62.6(2) . . ? N6 P4 Na4 98.6(2) . . ? P3 P4 Na4 93.70(11) . . ? N8 P4 Na1 44.8(3) . . ? N5 P4 Na1 100.1(2) . . ? N6 P4 Na1 62.0(2) . . ? P3 P4 Na1 94.11(11) . . ? Na4 P4 Na1 58.28(11) . . ? N12 P5 N10 106.4(3) . . ? N12 P5 N9 107.9(3) . . ? N10 P5 N9 80.5(3) . . ? N12 P5 P6 129.4(2) . . ? N10 P5 P6 42.9(2) . . ? N9 P5 P6 43.2(2) . . ? N12 P5 Na7 46.0(2) . . ? N10 P5 Na7 60.4(2) . . ? N9 P5 Na7 97.4(2) . . ? P6 P5 Na7 90.68(10) . . ? N12 P5 Na6 44.4(2) . . ? N10 P5 Na6 101.4(2) . . ? N9 P5 Na6 63.6(2) . . ? P6 P5 Na6 95.20(11) . . ? Na7 P5 Na6 58.73(10) . . ? N11 P6 N10 107.5(3) . . ? N11 P6 N9 108.6(3) . . ? N10 P6 N9 80.2(3) . . ? N11 P6 P5 130.5(2) . . ? N10 P6 P5 42.6(2) . . ? N9 P6 P5 43.1(2) . . ? N11 P6 Na5 45.2(2) . . ? N10 P6 Na5 98.7(2) . . ? N9 P6 Na5 63.4(2) . . ? P5 P6 Na5 93.63(11) . . ? N11 P6 Na8 41.3(2) . . ? N10 P6 Na8 66.4(2) . . ? N9 P6 Na8 104.0(2) . . ? P5 P6 Na8 98.32(10) . . ? Na5 P6 Na8 57.90(11) . . ? N16 P7 N13 106.5(3) . . ? N16 P7 N14 108.5(3) . . ? N13 P7 N14 79.9(3) . . ? N16 P7 P8 129.5(3) . . ? N13 P7 P8 42.7(2) . . ? N14 P7 P8 42.5(2) . . ? N16 P7 Na5 45.1(3) . . ? N13 P7 Na5 98.2(2) . . ? N14 P7 Na5 63.4(2) . . ? P8 P7 Na5 93.00(10) . . ? N16 P7 Na6 41.5(3) . . ? N13 P7 Na6 65.2(2) . . ? N14 P7 Na6 103.1(2) . . ? P8 P7 Na6 96.89(11) . . ? Na5 P7 Na6 57.77(11) . . ? N15 P8 N14 107.8(3) . . ? N15 P8 N13 107.5(3) . . ? N14 P8 N13 80.0(3) . . ? N15 P8 P7 129.6(3) . . ? N14 P8 P7 42.9(2) . . ? N13 P8 P7 42.5(2) . . ? N15 P8 Na7 45.6(2) . . ? N14 P8 Na7 98.0(2) . . ? N13 P8 Na7 61.8(2) . . ? P7 P8 Na7 91.72(10) . . ? N15 P8 Na8 43.9(3) . . ? N14 P8 Na8 64.0(2) . . ? N13 P8 Na8 102.2(2) . . ? P7 P8 Na8 95.73(11) . . ? Na7 P8 Na8 58.90(10) . . ? C1 N1 P1 116.0(5) . . ? C1 N1 P2 116.3(5) . . ? P1 N1 P2 93.9(3) . . ? C1 N1 Na1 108.6(5) . . ? P1 N1 Na1 130.6(3) . . ? P2 N1 Na1 84.2(3) . . ? C1 N1 Na4 108.0(5) . . ? P1 N1 Na4 81.4(3) . . ? P2 N1 Na4 132.3(3) . . ? Na1 N1 Na4 65.15(17) . . ? C5 N2 P1 116.8(5) . . ? C5 N2 P2 115.7(5) . . ? P1 N2 P2 94.8(3) . . ? C5 N2 Na2 105.4(5) . . ? P1 N2 Na2 132.5(3) . . ? P2 N2 Na2 85.2(3) . . ? C5 N2 Na3 105.0(5) . . ? P1 N2 Na3 82.3(3) . . ? P2 N2 Na3 135.2(3) . . ? Na2 N2 Na3 66.02(17) . . ? C13 N3 P1 117.6(6) . . ? C13 N3 Na3 116.3(6) . . ? P1 N3 Na3 109.4(4) . . ? C13 N3 Na4 117.2(6) . . ? P1 N3 Na4 107.1(4) . . ? Na3 N3 Na4 84.4(3) . . ? C9 N4 P2 117.7(5) . . ? C9 N4 Na2 120.4(5) . . ? P2 N4 Na2 103.7(3) . . ? C9 N4 Na1 122.2(5) . . ? P2 N4 Na1 103.8(3) . . ? Na2 N4 Na1 82.9(2) . . ? C17 N5 P3 115.0(5) . . ? C17 N5 P4 117.8(5) . . ? P3 N5 P4 93.9(3) . . ? C17 N5 Na4 108.8(5) . . ? P3 N5 Na4 131.5(3) . . ? P4 N5 Na4 83.1(3) . . ? C17 N5 Na3 105.9(5) . . ? P3 N5 Na3 82.5(3) . . ? P4 N5 Na3 132.9(3) . . ? Na4 N5 Na3 66.03(18) . . ? C21 N6 P3 116.0(5) . . ? C21 N6 P4 116.0(5) . . ? P3 N6 P4 93.6(3) . . ? C21 N6 Na1 106.5(4) . . ? P3 N6 Na1 133.3(3) . . ? P4 N6 Na1 84.0(3) . . ? C21 N6 Na2 106.8(5) . . ? P3 N6 Na2 83.6(2) . . ? P4 N6 Na2 133.3(3) . . ? Na1 N6 Na2 65.98(17) . . ? C29 N7 P3 116.6(5) . . ? C29 N7 Na3 118.2(5) . . ? P3 N7 Na3 106.4(3) . . ? C29 N7 Na2 121.1(5) . . ? P3 N7 Na2 105.2(3) . . ? Na3 N7 Na2 84.3(2) . . ? C25 N8 P4 117.9(6) . . ? C25 N8 Na4 119.6(6) . . ? P4 N8 Na4 105.6(3) . . ? C25 N8 Na1 118.7(5) . . ? P4 N8 Na1 106.0(4) . . ? Na4 N8 Na1 83.5(3) . . ? C33 N9 P5 117.3(5) . . ? C33 N9 P6 117.4(5) . . ? P5 N9 P6 93.7(3) . . ? C33 N9 Na5 108.5(5) . . ? P5 N9 Na5 129.8(3) . . ? P6 N9 Na5 82.4(2) . . ? C33 N9 Na6 105.6(5) . . ? P5 N9 Na6 82.8(2) . . ? P6 N9 Na6 132.7(3) . . ? Na5 N9 Na6 65.44(17) . . ? C37 N10 P5 116.7(5) . . ? C37 N10 P6 116.8(5) . . ? P5 N10 P6 94.5(3) . . ? C37 N10 Na7 108.0(4) . . ? P5 N10 Na7 85.4(2) . . ? P6 N10 Na7 129.3(3) . . ? C37 N10 Na8 104.6(4) . . ? P5 N10 Na8 135.2(3) . . ? P6 N10 Na8 81.0(2) . . ? Na7 N10 Na8 65.20(16) . . ? C41 N11 P6 118.7(5) . . ? C41 N11 Na8 114.7(5) . . ? P6 N11 Na8 110.8(3) . . ? C41 N11 Na5 118.1(5) . . ? P6 N11 Na5 104.7(3) . . ? Na8 N11 Na5 84.6(2) . . ? C45 N12 P5 118.4(5) . . ? C45 N12 Na7 121.5(5) . . ? P5 N12 Na7 103.6(3) . . ? C45 N12 Na6 117.7(5) . . ? P5 N12 Na6 106.1(3) . . ? Na7 N12 Na6 83.8(2) . . ? C49 N13 P7 116.3(6) . . ? C49 N13 P8 115.5(5) . . ? P7 N13 P8 94.8(3) . . ? C49 N13 Na7 109.3(5) . . ? P7 N13 Na7 129.6(3) . . ? P8 N13 Na7 83.9(3) . . ? C49 N13 Na6 106.2(5) . . ? P7 N13 Na6 82.3(3) . . ? P8 N13 Na6 134.3(3) . . ? Na7 N13 Na6 64.88(16) . . ? C53 N14 P8 115.3(6) . . ? C53 N14 P7 116.8(5) . . ? P8 N14 P7 94.6(3) . . ? C53 N14 Na5 110.8(5) . . ? P8 N14 Na5 129.4(3) . . ? P7 N14 Na5 82.2(3) . . ? C53 N14 Na8 105.8(5) . . ? P8 N14 Na8 82.5(2) . . ? P7 N14 Na8 133.7(3) . . ? Na5 N14 Na8 65.73(17) . . ? C57 N15 P8 118.7(5) . . ? C57 N15 Na8 116.2(6) . . ? P8 N15 Na8 106.8(4) . . ? C57 N15 Na7 120.9(6) . . ? P8 N15 Na7 104.1(3) . . ? Na8 N15 Na7 84.6(2) . . ? C61 N16 P7 117.9(5) . . ? C61 N16 Na5 120.1(6) . . ? P7 N16 Na5 105.0(3) . . ? C61 N16 Na6 113.7(5) . . ? P7 N16 Na6 111.1(4) . . ? Na5 N16 Na6 84.2(3) . . ? C4 C1 N1 114.5(7) . . ? C4 C1 C3 110.0(9) . . ? N1 C1 C3 108.8(7) . . ? C4 C1 C2 107.4(8) . . ? N1 C1 C2 107.7(7) . . ? C3 C1 C2 108.4(9) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N2 C5 C8 110.4(7) . . ? N2 C5 C7 107.7(7) . . ? C8 C5 C7 107.4(8) . . ? N2 C5 C6 113.5(8) . . ? C8 C5 C6 109.7(9) . . ? C7 C5 C6 107.9(8) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 N4 109.7(7) . . ? C10 C9 C11 109.4(9) . . ? N4 C9 C11 109.0(8) . . ? C10 C9 C12 106.6(9) . . ? N4 C9 C12 115.8(7) . . ? C11 C9 C12 106.2(7) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N3 C13 C14 108.7(8) . . ? N3 C13 C15 108.7(9) . . ? C14 C13 C15 108.0(10) . . ? N3 C13 C16 114.5(10) . . ? C14 C13 C16 98.2(11) . . ? C15 C13 C16 117.7(11) . . ? N3 C13 C16A 113.4(11) . . ? C14 C13 C16A 121.2(12) . . ? C15 C13 C16A 95.3(11) . . ? C16 C13 C16A 26.7(10) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C19 C17 N5 109.5(7) . . ? C19 C17 C20 109.4(9) . . ? N5 C17 C20 107.9(7) . . ? C19 C17 C18 108.8(9) . . ? N5 C17 C18 113.1(7) . . ? C20 C17 C18 108.1(9) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N6 C21 C24 109.5(7) . . ? N6 C21 C23 107.9(7) . . ? C24 C21 C23 109.7(8) . . ? N6 C21 C22 112.7(7) . . ? C24 C21 C22 107.4(8) . . ? C23 C21 C22 109.7(9) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N8 C25 C26 108.5(8) . . ? N8 C25 C28 109.8(12) . . ? C26 C25 C28 96.1(13) . . ? N8 C25 C27 115.4(10) . . ? C26 C25 C27 97.2(12) . . ? C28 C25 C27 125.3(15) . . ? N8 C25 C27A 114.2(11) . . ? C26 C25 C27A 118.0(13) . . ? C28 C25 C27A 108.6(16) . . ? C27 C25 C27A 23.6(10) . . ? N8 C25 C28A 108.7(11) . . ? C26 C25 C28A 116.6(13) . . ? C28 C25 C28A 22.5(12) . . ? C27 C25 C28A 110.3(13) . . ? C27A C25 C28A 89.7(14) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N7 C29 C32 109.4(6) . . ? N7 C29 C30 115.9(7) . . ? C32 C29 C30 107.0(7) . . ? N7 C29 C31 107.4(7) . . ? C32 C29 C31 108.5(8) . . ? C30 C29 C31 108.4(7) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N9 C33 C35 109.2(7) . . ? N9 C33 C34 112.9(7) . . ? C35 C33 C34 106.9(8) . . ? N9 C33 C36 108.8(7) . . ? C35 C33 C36 111.3(8) . . ? C34 C33 C36 107.8(8) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C39 C37 N10 108.5(6) . . ? C39 C37 C40 109.2(7) . . ? N10 C37 C40 108.9(7) . . ? C39 C37 C38 108.9(8) . . ? N10 C37 C38 113.0(6) . . ? C40 C37 C38 108.2(7) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N11 C41 C42 108.2(7) . . ? N11 C41 C44 109.5(7) . . ? C42 C41 C44 107.5(9) . . ? N11 C41 C43A 115.3(10) . . ? C42 C41 C43A 96.8(12) . . ? C44 C41 C43A 118.2(11) . . ? N11 C41 C43 113.7(9) . . ? C42 C41 C43 119.6(11) . . ? C44 C41 C43 97.5(10) . . ? C43A C41 C43 25.8(9) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N12 C45 C48 107.1(7) . . ? N12 C45 C46 108.4(7) . . ? C48 C45 C46 110.0(8) . . ? N12 C45 C47 115.6(6) . . ? C48 C45 C47 108.7(8) . . ? C46 C45 C47 106.9(8) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N13 C49 C50 108.5(8) . . ? N13 C49 C52 113.0(8) . . ? C50 C49 C52 108.5(9) . . ? N13 C49 C51 109.2(7) . . ? C50 C49 C51 109.0(9) . . ? C52 C49 C51 108.5(9) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N14 C53 C54 113.4(8) . . ? N14 C53 C56 108.4(8) . . ? C54 C53 C56 107.8(9) . . ? N14 C53 C55 109.4(11) . . ? C54 C53 C55 121.4(12) . . ? C56 C53 C55 94.1(12) . . ? N14 C53 C55A 108.1(8) . . ? C54 C53 C55A 101.0(9) . . ? C56 C53 C55A 118.1(10) . . ? C55 C53 C55A 26.3(9) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 Na8 95.7(11) . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C60 C57 N15 109.1(9) . . ? C60 C57 C58 110.5(10) . . ? N15 C57 C58 108.7(8) . . ? C60 C57 C59A 97.1(11) . . ? N15 C57 C59A 114.6(10) . . ? C58 C57 C59A 116.3(11) . . ? C60 C57 C59 119.1(11) . . ? N15 C57 C59 112.8(10) . . ? C58 C57 C59 95.7(11) . . ? C59A C57 C59 24.9(9) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N16 C61 C64A 111.5(13) . . ? N16 C61 C63A 114.3(10) . . ? C64A C61 C63A 129.4(15) . . ? N16 C61 C62 107.4(11) . . ? C64A C61 C62 72.2(13) . . ? C63A C61 C62 112.1(12) . . ? N16 C61 C63 111.8(16) . . ? C64A C61 C63 111.4(15) . . ? C63A C61 C63 29.8(13) . . ? C62 C61 C63 134.9(18) . . ? N16 C61 C64 106.0(9) . . ? C64A C61 C64 38.4(11) . . ? C63A C61 C64 106.9(11) . . ? C62 C61 C64 109.9(11) . . ? C63 C61 C64 79.7(14) . . ? N16 C61 C62A 107.0(16) . . ? C64A C61 C62A 107.9(15) . . ? C63A C61 C62A 78.3(14) . . ? C62 C61 C62A 38.6(13) . . ? C63 C61 C62A 107.0(15) . . ? C64 C61 C62A 140.5(17) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 21.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.578 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.117