Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Martyn Coles' _publ_contact_author_name 'Martyn Coles' _publ_contact_author_address ; The Chemical Laboratories University of Sussex Chichester Building Falmer Brighton BN1 9QJ UNITED KINGDOM ; _publ_contact_author_email M.P.COLES@SUSSEX.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; The affect of P-cyclohexyl groups on the coordination chemistry of phosphaguanidinates ; _publ_requested_category FM data_(1)-nov1105 _database_code_depnum_ccdc_archive 'CCDC 296234' _audit_creation_date 2005-11-14T10:41:14-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C114 H216 Li6 N12 P6, 4(C7 H8)' _chemical_formula_sum 'C142 H248 Li6 N12 P6' _chemical_formula_weight 2350.98 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _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_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9993(4) _cell_length_b 15.3885(3) _cell_length_c 32.7501(7) _cell_angle_alpha 89.639(1) _cell_angle_beta 85.970(1) _cell_angle_gamma 87.721(1) _cell_volume 7534.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 74116 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 22.986 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.036 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2584 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.233174E-1 _diffrn_orient_matrix_ub_12 0.166325E-1 _diffrn_orient_matrix_ub_13 -0.282081E-1 _diffrn_orient_matrix_ub_21 0.292032E-1 _diffrn_orient_matrix_ub_22 -0.592276E-1 _diffrn_orient_matrix_ub_23 -0.37903E-2 _diffrn_orient_matrix_ub_31 -0.554738E-1 _diffrn_orient_matrix_ub_32 -0.210964E-1 _diffrn_orient_matrix_ub_33 -0.112657E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.1121 _diffrn_reflns_av_unetI/netI 0.1425 _diffrn_reflns_number 61243 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 23.07 _diffrn_reflns_theta_full 23.07 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _reflns_number_total 20864 _reflns_number_gt 10921 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Diffraction was weak and limited . The toluene solvate C atoms were left isotropic and H atoms were omitted for the two disordered slvate molecules. 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^)+(0.1098P)^2^+20.3917P] 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_number_reflns 20864 _refine_ls_number_parameters 1357 _refine_ls_number_restraints 666 _refine_ls_R_factor_all 0.2003 _refine_ls_R_factor_gt 0.106 _refine_ls_wR_factor_ref 0.2899 _refine_ls_wR_factor_gt 0.2359 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.822 _refine_diff_density_min -0.573 _refine_diff_density_rms 0.066 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' 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 Li1 Li 0.1618(9) 0.0746(7) -0.1450(4) 0.050(3) Uani 1 1 d . . . Li2 Li -0.1016(8) -0.1334(7) -0.1370(4) 0.047(3) Uani 1 1 d . . . Li3 Li -0.2615(8) -0.2058(7) 0.0075(3) 0.041(3) Uani 1 1 d . . . P1 P -0.26826(12) -0.17285(11) -0.13843(5) 0.0352(5) Uani 1 1 d . . . P2 P 0.20015(12) -0.07799(11) -0.18254(5) 0.0379(5) Uani 1 1 d . . . P3 P 0.25524(13) 0.31539(10) -0.06876(5) 0.0346(5) Uani 1 1 d . . . N1 N -0.1587(4) -0.1555(3) -0.08329(15) 0.0355(14) Uani 1 1 d . . . N2 N -0.2966(3) -0.1929(3) -0.04967(15) 0.0354(14) Uani 1 1 d . . . N3 N 0.0192(3) -0.1389(3) -0.16530(15) 0.0321(13) Uani 1 1 d . . . N4 N 0.0580(4) 0.0065(3) -0.15630(15) 0.0375(14) Uani 1 1 d . . . N5 N 0.2144(4) 0.1840(3) -0.12876(15) 0.0349(14) Uani 1 1 d . . . N6 N 0.2501(4) 0.1498(3) -0.06054(15) 0.0357(14) Uani 1 1 d . . . C1 C -0.3660(5) -0.0975(4) -0.1453(2) 0.0448(19) Uani 1 1 d . . . H1 H -0.422 -0.1286 -0.1375 0.054 Uiso 1 1 calc R . . C2 C -0.3639(6) -0.0166(5) -0.1186(2) 0.065(2) Uani 1 1 d . . . H2A H -0.3646 -0.0342 -0.0895 0.078 Uiso 1 1 calc R . . H2B H -0.3079 0.0138 -0.1256 0.078 Uiso 1 1 calc R . . C3 C -0.4436(8) 0.0448(6) -0.1249(3) 0.103(4) Uani 1 1 d . . . H3A H -0.4994 0.0152 -0.1164 0.124 Uiso 1 1 calc R . . H3B H -0.4406 0.0963 -0.1071 0.124 Uiso 1 1 calc R . . C4 C -0.4469(7) 0.0744(6) -0.1689(3) 0.092(3) Uani 1 1 d . . . H4A H -0.3943 0.1092 -0.1768 0.11 Uiso 1 1 calc R . . H4B H -0.5016 0.1113 -0.172 0.11 Uiso 1 1 calc R . . C5 C -0.4470(6) -0.0051(6) -0.1961(3) 0.077(3) Uani 1 1 d . . . H5A H -0.4449 0.0139 -0.2251 0.092 Uiso 1 1 calc R . . H5B H -0.5034 -0.0355 -0.1901 0.092 Uiso 1 1 calc R . . C6 C -0.3680(5) -0.0681(5) -0.1900(2) 0.055(2) Uani 1 1 d . . . H6A H -0.3116 -0.0394 -0.1984 0.066 Uiso 1 1 calc R . . H6B H -0.372 -0.1196 -0.2077 0.066 Uiso 1 1 calc R . . C7 C -0.3078(5) -0.2839(4) -0.1472(2) 0.0416(18) Uani 1 1 d . . . H7 H -0.3653 -0.2909 -0.1303 0.05 Uiso 1 1 calc R . . C8 C -0.3242(6) -0.3003(5) -0.1917(2) 0.056(2) Uani 1 1 d . . . H8A H -0.2694 -0.2882 -0.2091 0.068 Uiso 1 1 calc R . . H8B H -0.3728 -0.2601 -0.2001 0.068 Uiso 1 1 calc R . . C9 C -0.3498(7) -0.3945(5) -0.1987(3) 0.077(3) Uani 1 1 d . . . H9A H -0.4085 -0.4046 -0.1841 0.092 Uiso 1 1 calc R . . H9B H -0.3554 -0.4039 -0.2282 0.092 Uiso 1 1 calc R . . C10 C -0.2800(7) -0.4586(5) -0.1834(3) 0.077(3) Uani 1 1 d . . . H10A H -0.3 -0.5186 -0.1866 0.092 Uiso 1 1 calc R . . H10B H -0.223 -0.453 -0.2002 0.092 Uiso 1 1 calc R . . C11 C -0.2650(6) -0.4430(5) -0.1396(3) 0.066(2) Uani 1 1 d . . . H11A H -0.2172 -0.4839 -0.131 0.079 Uiso 1 1 calc R . . H11B H -0.3204 -0.4545 -0.1225 0.079 Uiso 1 1 calc R . . C12 C -0.2386(5) -0.3503(4) -0.1326(2) 0.0481(19) Uani 1 1 d . . . H12A H -0.18 -0.3408 -0.1474 0.058 Uiso 1 1 calc R . . H12B H -0.2321 -0.3417 -0.103 0.058 Uiso 1 1 calc R . . C13 C -0.2454(4) -0.1741(4) -0.08273(19) 0.0321(16) Uani 1 1 d . . . C14 C -0.1173(4) -0.1580(5) -0.0442(2) 0.0453(19) Uani 1 1 d . . . H14 H -0.161 -0.1324 -0.0226 0.054 Uiso 1 1 calc R . . C15 C -0.0353(5) -0.1034(6) -0.0475(2) 0.064(2) Uani 1 1 d . . . H15A H -0.0527 -0.0436 -0.0548 0.097 Uiso 1 1 calc R . . H15B H 0.0079 -0.1276 -0.0687 0.097 Uiso 1 1 calc R . . H15C H -0.0081 -0.1037 -0.0212 0.097 Uiso 1 1 calc R . . C16 C -0.0936(5) -0.2513(5) -0.0322(2) 0.064(2) Uani 1 1 d . . . H16A H -0.1478 -0.2849 -0.0301 0.096 Uiso 1 1 calc R . . H16B H -0.0668 -0.2519 -0.0057 0.096 Uiso 1 1 calc R . . H16C H -0.0507 -0.2772 -0.0531 0.096 Uiso 1 1 calc R . . C17 C -0.3917(5) -0.2101(4) -0.0530(2) 0.0447(19) Uani 1 1 d . . . H17 H -0.4071 -0.2002 -0.0819 0.054 Uiso 1 1 calc R . . C18 C -0.4503(5) -0.1490(5) -0.0247(2) 0.059(2) Uani 1 1 d . . . H18A H -0.4394 -0.0885 -0.0325 0.088 Uiso 1 1 calc R . . H18B H -0.4356 -0.1588 0.0037 0.088 Uiso 1 1 calc R . . H18C H -0.5135 -0.1606 -0.0273 0.088 Uiso 1 1 calc R . . C19 C -0.4091(5) -0.3046(5) -0.0409(2) 0.054(2) Uani 1 1 d . . . H19A H -0.3721 -0.3438 -0.0591 0.082 Uiso 1 1 calc R . . H19B H -0.4724 -0.3158 -0.0433 0.082 Uiso 1 1 calc R . . H19C H -0.394 -0.3146 -0.0126 0.082 Uiso 1 1 calc R . . C20 C 0.2556(5) -0.1765(4) -0.1613(2) 0.0446(19) Uani 1 1 d . . . H20 H 0.2426 -0.2278 -0.1782 0.054 Uiso 1 1 calc R . . C21 C 0.3562(6) -0.1687(7) -0.1618(3) 0.084(3) Uani 1 1 d . . . H21A H 0.3696 -0.1161 -0.1465 0.101 Uiso 1 1 calc R . . H21B H 0.381 -0.162 -0.1904 0.101 Uiso 1 1 calc R . . C22 C 0.4019(7) -0.2495(7) -0.1424(4) 0.105(4) Uani 1 1 d . . . H22A H 0.3943 -0.3009 -0.1596 0.126 Uiso 1 1 calc R . . H22B H 0.4668 -0.2403 -0.142 0.126 Uiso 1 1 calc R . . C23 C 0.3648(7) -0.2674(6) -0.0998(4) 0.097(4) Uani 1 1 d . . . H23A H 0.3797 -0.22 -0.0814 0.116 Uiso 1 1 calc R . . H23B H 0.392 -0.3225 -0.0898 0.116 Uiso 1 1 calc R . . C24 C 0.2652(7) -0.2741(6) -0.0990(3) 0.092(3) Uani 1 1 d . . . H24A H 0.2408 -0.2817 -0.0704 0.11 Uiso 1 1 calc R . . H24B H 0.2508 -0.3258 -0.1147 0.11 Uiso 1 1 calc R . . C25 C 0.2212(5) -0.1926(5) -0.1173(2) 0.059(2) Uani 1 1 d . . . H25A H 0.1557 -0.1991 -0.1163 0.071 Uiso 1 1 calc R . . H25B H 0.2328 -0.1415 -0.1006 0.071 Uiso 1 1 calc R . . C26 C 0.1987(5) -0.1018(5) -0.2390(2) 0.054(2) Uani 1 1 d . . . H26 H 0.1769 -0.1619 -0.2419 0.064 Uiso 1 1 calc R . . C27 C 0.2926(6) -0.0990(5) -0.2610(2) 0.065(3) Uani 1 1 d . . . H27A H 0.3348 -0.1359 -0.2458 0.079 Uiso 1 1 calc R . . H27B H 0.2911 -0.1236 -0.2888 0.079 Uiso 1 1 calc R . . C28 C 0.3266(7) -0.0078(6) -0.2644(3) 0.083(3) Uani 1 1 d . . . H28A H 0.3347 0.0148 -0.2367 0.099 Uiso 1 1 calc R . . H28B H 0.3855 -0.0091 -0.2802 0.099 Uiso 1 1 calc R . . C29 C 0.2619(9) 0.0518(6) -0.2855(3) 0.097(4) Uani 1 1 d . . . H29A H 0.2838 0.1116 -0.286 0.116 Uiso 1 1 calc R . . H29B H 0.2586 0.0326 -0.3141 0.116 Uiso 1 1 calc R . . C30 C 0.1700(8) 0.0519(6) -0.2639(3) 0.090(3) Uani 1 1 d . . . H30A H 0.1283 0.0888 -0.2793 0.108 Uiso 1 1 calc R . . H30B H 0.172 0.077 -0.2362 0.108 Uiso 1 1 calc R . . C31 C 0.1356(6) -0.0392(6) -0.2601(2) 0.068(3) Uani 1 1 d . . . H31A H 0.1269 -0.0615 -0.2878 0.081 Uiso 1 1 calc R . . H31B H 0.0767 -0.037 -0.2444 0.081 Uiso 1 1 calc R . . C32 C 0.0774(4) -0.0771(4) -0.16633(18) 0.0326(16) Uani 1 1 d . . . C33 C 0.0420(4) -0.2252(4) -0.1821(2) 0.0388(18) Uani 1 1 d . . . H33 H 0.1077 -0.23 -0.1897 0.047 Uiso 1 1 calc R . . C34 C 0.0180(5) -0.2948(4) -0.1504(2) 0.059(2) Uani 1 1 d . . . H34A H 0.0509 -0.2863 -0.1261 0.088 Uiso 1 1 calc R . . H34B H 0.034 -0.3524 -0.162 0.088 Uiso 1 1 calc R . . H34C H -0.0464 -0.2906 -0.1429 0.088 Uiso 1 1 calc R . . C35 C -0.0083(5) -0.2379(5) -0.2201(2) 0.057(2) Uani 1 1 d . . . H35A H 0.008 -0.1931 -0.2403 0.086 Uiso 1 1 calc R . . H35B H -0.0728 -0.2332 -0.2128 0.086 Uiso 1 1 calc R . . H35C H 0.0075 -0.2955 -0.2316 0.086 Uiso 1 1 calc R . . C36 C -0.0368(5) 0.0325(4) -0.1479(2) 0.0427(19) Uani 1 1 d . . . H36 H -0.0637 -0.0085 -0.1271 0.051 Uiso 1 1 calc R . . C37 C -0.0447(6) 0.1233(5) -0.1302(3) 0.069(3) Uani 1 1 d . . . H37A H -0.0118 0.1249 -0.1054 0.104 Uiso 1 1 calc R . . H37B H -0.1078 0.1394 -0.1234 0.104 Uiso 1 1 calc R . . H37C H -0.0194 0.1646 -0.1503 0.104 Uiso 1 1 calc R . . C38 C -0.0890(5) 0.0290(5) -0.1862(2) 0.061(2) Uani 1 1 d . . . H38A H -0.0845 -0.0302 -0.1972 0.092 Uiso 1 1 calc R . . H38B H -0.0642 0.0695 -0.2068 0.092 Uiso 1 1 calc R . . H38C H -0.152 0.0454 -0.1791 0.092 Uiso 1 1 calc R . . C39 C 0.3582(5) 0.3512(4) -0.0983(2) 0.0388(17) Uani 1 1 d . . . H39 H 0.3448 0.3584 -0.1277 0.047 Uiso 1 1 calc R . . C40 C 0.4328(5) 0.2815(4) -0.0957(2) 0.053(2) Uani 1 1 d . . . H40A H 0.4131 0.2262 -0.1067 0.063 Uiso 1 1 calc R . . H40B H 0.4447 0.2718 -0.0666 0.063 Uiso 1 1 calc R . . C41 C 0.5190(6) 0.3074(5) -0.1196(3) 0.078(3) Uani 1 1 d . . . H41A H 0.5666 0.2622 -0.116 0.093 Uiso 1 1 calc R . . H41B H 0.5089 0.311 -0.1492 0.093 Uiso 1 1 calc R . . C42 C 0.5494(6) 0.3935(5) -0.1056(3) 0.080(3) Uani 1 1 d . . . H42A H 0.6015 0.411 -0.1235 0.095 Uiso 1 1 calc R . . H42B H 0.5686 0.3873 -0.0774 0.095 Uiso 1 1 calc R . . C43 C 0.4757(6) 0.4641(5) -0.1064(3) 0.068(2) Uani 1 1 d . . . H43A H 0.4964 0.5179 -0.0943 0.082 Uiso 1 1 calc R . . H43B H 0.4632 0.477 -0.1351 0.082 Uiso 1 1 calc R . . C44 C 0.3903(5) 0.4378(4) -0.0830(2) 0.057(2) Uani 1 1 d . . . H44A H 0.3431 0.4838 -0.086 0.068 Uiso 1 1 calc R . . H44B H 0.4006 0.4324 -0.0535 0.068 Uiso 1 1 calc R . . C45 C 0.1648(5) 0.3920(4) -0.08362(19) 0.0401(18) Uani 1 1 d . . . H45 H 0.1804 0.413 -0.1121 0.048 Uiso 1 1 calc R . . C46 C 0.1564(6) 0.4711(4) -0.0549(2) 0.057(2) Uani 1 1 d . . . H46A H 0.144 0.4507 -0.0264 0.068 Uiso 1 1 calc R . . H46B H 0.2141 0.5005 -0.0563 0.068 Uiso 1 1 calc R . . C47 C 0.0825(6) 0.5363(5) -0.0657(3) 0.077(3) Uani 1 1 d . . . H47A H 0.0775 0.5838 -0.0453 0.093 Uiso 1 1 calc R . . H47B H 0.0982 0.5621 -0.0929 0.093 Uiso 1 1 calc R . . C48 C -0.0060(6) 0.4939(5) -0.0664(3) 0.073(3) Uani 1 1 d . . . H48A H -0.0513 0.5367 -0.0756 0.087 Uiso 1 1 calc R . . H48B H -0.0255 0.4751 -0.0383 0.087 Uiso 1 1 calc R . . C49 C -0.0001(6) 0.4153(5) -0.0947(3) 0.067(2) Uani 1 1 d . . . H49A H 0.0127 0.4346 -0.1234 0.08 Uiso 1 1 calc R . . H49B H -0.0581 0.3864 -0.093 0.08 Uiso 1 1 calc R . . C50 C 0.0741(5) 0.3504(5) -0.0827(2) 0.050(2) Uani 1 1 d . . . H50A H 0.0586 0.3279 -0.0548 0.06 Uiso 1 1 calc R . . H50B H 0.0779 0.3006 -0.1018 0.06 Uiso 1 1 calc R . . C51 C 0.2354(4) 0.2059(4) -0.0916(2) 0.0313(16) Uani 1 1 d . . . C52 C 0.2227(5) 0.2487(4) -0.16202(19) 0.0400(18) Uani 1 1 d . . . H52 H 0.2304 0.3069 -0.1496 0.048 Uiso 1 1 calc R . . C53 C 0.3051(5) 0.2261(5) -0.1900(2) 0.055(2) Uani 1 1 d . . . H53A H 0.358 0.2239 -0.174 0.082 Uiso 1 1 calc R . . H53B H 0.312 0.2705 -0.2114 0.082 Uiso 1 1 calc R . . H53C H 0.2986 0.1693 -0.2026 0.082 Uiso 1 1 calc R . . C54 C 0.1409(5) 0.2540(5) -0.1857(2) 0.055(2) Uani 1 1 d . . . H54A H 0.0887 0.2702 -0.1673 0.083 Uiso 1 1 calc R . . H54B H 0.1322 0.1973 -0.198 0.083 Uiso 1 1 calc R . . H54C H 0.1482 0.2979 -0.2073 0.083 Uiso 1 1 calc R . . C55 C 0.2477(5) 0.0570(4) -0.0688(2) 0.0362(17) Uani 1 1 d . . . H55 H 0.264 0.0469 -0.0986 0.043 Uiso 1 1 calc R . . C56 C 0.3161(6) 0.0085(5) -0.0441(2) 0.063(2) Uani 1 1 d . . . H56A H 0.3757 0.03 -0.0515 0.095 Uiso 1 1 calc R . . H56B H 0.3157 -0.0538 -0.0499 0.095 Uiso 1 1 calc R . . H56C H 0.3009 0.0182 -0.0148 0.095 Uiso 1 1 calc R . . C57 C 0.1542(5) 0.0255(5) -0.0585(2) 0.058(2) Uani 1 1 d . . . H57A H 0.1117 0.0578 -0.0748 0.087 Uiso 1 1 calc R . . H57B H 0.1376 0.0349 -0.0293 0.087 Uiso 1 1 calc R . . H57C H 0.1528 -0.0367 -0.0646 0.087 Uiso 1 1 calc R . . Li1B Li 0.4172(8) 0.3438(7) 0.3688(3) 0.044(3) Uani 1 1 d . A 1 Li2B Li 0.6959(8) 0.5444(7) 0.3701(3) 0.045(3) Uani 1 1 d . A 1 Li3B Li 0.7721(8) 0.7259(7) 0.4954(3) 0.044(3) Uani 1 1 d . . 1 P1B P 0.25251(12) 0.31089(11) 0.35961(5) 0.0354(5) Uani 1 1 d . A 1 P2B P 0.71801(12) 0.40870(11) 0.32567(5) 0.0341(5) Uani 1 1 d . A 1 P3B P 0.77815(12) 0.80979(10) 0.42736(5) 0.0344(5) Uani 1 1 d . A 1 N1B N 0.3556(4) 0.2987(3) 0.41848(15) 0.0347(13) Uani 1 1 d . A 1 N2B N 0.2093(4) 0.2745(3) 0.44619(15) 0.0369(14) Uani 1 1 d . . 1 N3B N 0.5875(3) 0.4784(3) 0.36928(16) 0.0363(14) Uani 1 1 d . A 1 N4B N 0.5346(3) 0.3526(3) 0.33947(14) 0.0307(13) Uani 1 1 d . A 1 N5B N 0.7433(4) 0.6585(3) 0.37834(15) 0.0344(13) Uani 1 1 d . A 1 N6B N 0.7645(4) 0.6505(3) 0.44975(15) 0.0358(14) Uani 1 1 d . A 1 C1B C 0.2127(5) 0.2040(4) 0.3434(2) 0.0433(18) Uani 1 1 d . A 1 H1B H 0.1515 0.1963 0.3568 0.052 Uiso 1 1 calc R A 1 C2B C 0.2073(6) 0.1980(5) 0.2972(2) 0.067(3) Uani 1 1 d . A 1 H2B1 H 0.1647 0.2438 0.2882 0.081 Uiso 1 1 calc R A 1 H2B2 H 0.2668 0.209 0.2835 0.081 Uiso 1 1 calc R A 1 C3B C 0.1779(7) 0.1110(6) 0.2841(3) 0.089(3) Uani 1 1 d . A 1 H3B1 H 0.1787 0.1094 0.2539 0.107 Uiso 1 1 calc R A 1 H3B2 H 0.1157 0.1027 0.2952 0.107 Uiso 1 1 calc R A 1 C4B C 0.2384(7) 0.0373(6) 0.2989(3) 0.078(3) Uani 1 1 d . A 1 H4B1 H 0.2144 -0.0192 0.2917 0.094 Uiso 1 1 calc R A 1 H4B2 H 0.2989 0.0411 0.285 0.094 Uiso 1 1 calc R A 1 C5B C 0.2447(7) 0.0419(5) 0.3449(3) 0.076(3) Uani 1 1 d . A 1 H5B1 H 0.1856 0.0305 0.3589 0.091 Uiso 1 1 calc R A 1 H5B2 H 0.2881 -0.0035 0.3535 0.091 Uiso 1 1 calc R A 1 C6B C 0.2739(6) 0.1303(4) 0.3572(2) 0.054(2) Uani 1 1 d . A 1 H6B1 H 0.3354 0.1389 0.3451 0.064 Uiso 1 1 calc R A 1 H6B2 H 0.2754 0.1322 0.3873 0.064 Uiso 1 1 calc R A 1 C7B C 0.1581(5) 0.3892(4) 0.3550(2) 0.049(2) Uani 1 1 d . A 1 H7B H 0.1012 0.3602 0.3635 0.059 Uiso 1 1 calc R A 1 C8B C 0.1662(6) 0.4675(5) 0.3819(3) 0.065(2) Uani 1 1 d . A 1 H8B1 H 0.2231 0.4956 0.374 0.079 Uiso 1 1 calc R A 1 H8B2 H 0.1681 0.4481 0.4107 0.079 Uiso 1 1 calc R A 1 C9B C 0.0889(7) 0.5339(7) 0.3787(3) 0.107(4) Uani 1 1 d . A 1 H9B1 H 0.0322 0.5074 0.3885 0.128 Uiso 1 1 calc R A 1 H9B2 H 0.0977 0.5843 0.3964 0.128 Uiso 1 1 calc R A 1 C10B C 0.0827(7) 0.5644(7) 0.3355(4) 0.100(4) Uani 1 1 d . A 1 H10C H 0.1372 0.5955 0.3264 0.12 Uiso 1 1 calc R A 1 H10D H 0.0304 0.6052 0.3338 0.12 Uiso 1 1 calc R A 1 C11B C 0.0735(11) 0.4876(8) 0.3081(5) 0.175(7) Uani 1 1 d . A 1 H11C H 0.071 0.5076 0.2794 0.21 Uiso 1 1 calc R A 1 H11D H 0.0171 0.4586 0.3162 0.21 Uiso 1 1 calc R A 1 C12B C 0.1538(9) 0.4226(6) 0.3116(3) 0.117(5) Uani 1 1 d . A 1 H12C H 0.1481 0.3731 0.2929 0.141 Uiso 1 1 calc R A 1 H12D H 0.2099 0.4516 0.3031 0.141 Uiso 1 1 calc R A 1 C13B C 0.2684(5) 0.2927(4) 0.41564(19) 0.0335(16) Uani 1 1 d . A 1 C14B C 0.3936(5) 0.2718(5) 0.4573(2) 0.0440(19) Uani 1 1 d . A 1 H14B H 0.355 0.2977 0.4806 0.053 Uiso 1 1 calc R A 1 C15B C 0.3943(6) 0.1717(5) 0.4613(2) 0.063(2) Uani 1 1 d . A 1 H15D H 0.3331 0.1519 0.4606 0.095 Uiso 1 1 calc R A 1 H15E H 0.4185 0.1542 0.4873 0.095 Uiso 1 1 calc R A 1 H15F H 0.4317 0.1456 0.4385 0.095 Uiso 1 1 calc R A 1 C16B C 0.4867(5) 0.3040(6) 0.4590(2) 0.070(3) Uani 1 1 d . A 1 H16D H 0.485 0.3676 0.457 0.105 Uiso 1 1 calc R A 1 H16E H 0.5251 0.2793 0.4362 0.105 Uiso 1 1 calc R A 1 H16F H 0.5106 0.286 0.4849 0.105 Uiso 1 1 calc R A 1 C17B C 0.1153(4) 0.2605(4) 0.43904(19) 0.0409(18) Uani 1 1 d . B 1 H17B H 0.1054 0.2717 0.4096 0.049 Uiso 1 1 calc R B 1 C18B C 0.0552(5) 0.3232(5) 0.4657(2) 0.055(2) Uani 1 1 d . B 1 H18D H 0.0692 0.3833 0.4583 0.083 Uiso 1 1 calc R B 1 H18E H 0.0655 0.313 0.4946 0.083 Uiso 1 1 calc R B 1 H18F H -0.0076 0.3138 0.4612 0.083 Uiso 1 1 calc R B 1 C19B C 0.0942(5) 0.1659(5) 0.4498(2) 0.063(2) Uani 1 1 d . B 1 H19D H 0.1328 0.1265 0.4323 0.094 Uiso 1 1 calc R B 1 H19E H 0.0314 0.1562 0.4454 0.094 Uiso 1 1 calc R B 1 H19F H 0.1049 0.1545 0.4785 0.094 Uiso 1 1 calc R B 1 C20B C 0.7146(5) 0.4084(4) 0.2689(2) 0.046(2) Uani 1 1 d . A 1 H20B H 0.6991 0.3492 0.26 0.056 Uiso 1 1 calc R A 1 C21B C 0.8035(5) 0.4314(5) 0.2476(2) 0.065(3) Uani 1 1 d . A 1 H21C H 0.8494 0.3864 0.2541 0.078 Uiso 1 1 calc R A 1 H21D H 0.8216 0.4875 0.2584 0.078 Uiso 1 1 calc R A 1 C22B C 0.8001(7) 0.4384(6) 0.2014(3) 0.084(3) Uani 1 1 d . A 1 H22C H 0.8584 0.4579 0.1893 0.101 Uiso 1 1 calc R A 1 H22D H 0.7903 0.3803 0.1901 0.101 Uiso 1 1 calc R A 1 C23B C 0.7274(7) 0.5008(5) 0.1892(3) 0.082(3) Uani 1 1 d . A 1 H23C H 0.7234 0.4981 0.1592 0.098 Uiso 1 1 calc R A 1 H23D H 0.7426 0.5607 0.1962 0.098 Uiso 1 1 calc R A 1 C24B C 0.6378(7) 0.4810(7) 0.2103(2) 0.087(3) Uani 1 1 d . A 1 H24C H 0.6176 0.4254 0.1998 0.104 Uiso 1 1 calc R A 1 H24D H 0.5933 0.5274 0.2039 0.104 Uiso 1 1 calc R A 1 C25B C 0.6429(6) 0.4744(5) 0.2563(2) 0.062(2) Uani 1 1 d . A 1 H25C H 0.584 0.4577 0.2689 0.074 Uiso 1 1 calc R A 1 H25D H 0.6556 0.5323 0.2671 0.074 Uiso 1 1 calc R A 1 C26B C 0.7690(5) 0.3018(4) 0.3401(2) 0.0441(18) Uani 1 1 d . A 1 H26B H 0.7499 0.2557 0.3215 0.053 Uiso 1 1 calc R A 1 C27B C 0.7382(5) 0.2806(5) 0.3839(3) 0.065(2) Uani 1 1 d . A 1 H27C H 0.6723 0.2774 0.3863 0.078 Uiso 1 1 calc R A 1 H27D H 0.7548 0.3277 0.4021 0.078 Uiso 1 1 calc R A 1 C28B C 0.7806(7) 0.1940(6) 0.3977(4) 0.100(4) Uani 1 1 d . A 1 H28C H 0.7602 0.1825 0.4266 0.12 Uiso 1 1 calc R A 1 H28D H 0.7607 0.1463 0.3808 0.12 Uiso 1 1 calc R A 1 C29B C 0.8804(7) 0.1955(6) 0.3938(4) 0.088(3) Uani 1 1 d . A 1 H29C H 0.9059 0.1375 0.4009 0.106 Uiso 1 1 calc R A 1 H29D H 0.9006 0.2381 0.4134 0.106 Uiso 1 1 calc R A 1 C30B C 0.9144(7) 0.2194(7) 0.3513(4) 0.098(4) Uani 1 1 d . A 1 H30C H 0.9021 0.1722 0.3323 0.118 Uiso 1 1 calc R A 1 H30D H 0.98 0.2251 0.3505 0.118 Uiso 1 1 calc R A 1 C31B C 0.8709(5) 0.3042(6) 0.3371(3) 0.066(2) Uani 1 1 d . A 1 H31C H 0.8923 0.3156 0.3083 0.079 Uiso 1 1 calc R A 1 H31D H 0.8893 0.3525 0.354 0.079 Uiso 1 1 calc R A 1 C32B C 0.5969(4) 0.4083(4) 0.34597(18) 0.0300(16) Uani 1 1 d . A 1 C33B C 0.4990(5) 0.4998(4) 0.3888(2) 0.0471(19) Uani 1 1 d . A 1 H33B H 0.4722 0.4449 0.3996 0.056 Uiso 1 1 calc R A 1 C34B C 0.5096(5) 0.5609(5) 0.4251(3) 0.072(3) Uani 1 1 d . A 1 H34D H 0.549 0.5325 0.4443 0.108 Uiso 1 1 calc R A 1 H34E H 0.4509 0.5741 0.4392 0.108 Uiso 1 1 calc R A 1 H34F H 0.5357 0.615 0.415 0.108 Uiso 1 1 calc R A 1 C35B C 0.4379(5) 0.5412(5) 0.3583(3) 0.072(3) Uani 1 1 d . A 1 H35D H 0.4326 0.501 0.3356 0.108 Uiso 1 1 calc R A 1 H35E H 0.4632 0.5953 0.3478 0.108 Uiso 1 1 calc R A 1 H35F H 0.3786 0.5539 0.372 0.108 Uiso 1 1 calc R A 1 C36B C 0.5540(4) 0.2769(4) 0.31281(19) 0.0361(17) Uani 1 1 d . A 1 H36B H 0.6183 0.2765 0.3023 0.043 Uiso 1 1 calc R A 1 C37B C 0.5369(5) 0.1931(4) 0.3375(2) 0.058(2) Uani 1 1 d . A 1 H37D H 0.5747 0.1906 0.3607 0.087 Uiso 1 1 calc R A 1 H37E H 0.5513 0.1425 0.3198 0.087 Uiso 1 1 calc R A 1 H37F H 0.4739 0.1927 0.3476 0.087 Uiso 1 1 calc R A 1 C38B C 0.4957(5) 0.2816(5) 0.2767(2) 0.060(2) Uani 1 1 d . A 1 H38D H 0.5069 0.3352 0.2612 0.09 Uiso 1 1 calc R A 1 H38E H 0.4325 0.2815 0.2868 0.09 Uiso 1 1 calc R A 1 H38F H 0.5098 0.2312 0.259 0.09 Uiso 1 1 calc R A 1 C39B C 0.8790(4) 0.8354(4) 0.3942(2) 0.0384(17) Uani 1 1 d . A 1 H39B H 0.867 0.823 0.3652 0.046 Uiso 1 1 calc R A 1 C40B C 0.9042(5) 0.9307(4) 0.3969(3) 0.058(2) Uani 1 1 d . A 1 H40C H 0.9129 0.9453 0.4257 0.07 Uiso 1 1 calc R A 1 H40D H 0.8547 0.9689 0.3877 0.07 Uiso 1 1 calc R A 1 C41B C 0.9903(5) 0.9474(5) 0.3702(3) 0.070(3) Uani 1 1 d . A 1 H41C H 0.9787 0.9403 0.3411 0.084 Uiso 1 1 calc R A 1 H41D H 1.0072 1.0082 0.3742 0.084 Uiso 1 1 calc R A 1 C42B C 1.0674(5) 0.8863(5) 0.3804(3) 0.072(3) Uani 1 1 d . A 1 H42C H 1.1193 0.8956 0.3608 0.087 Uiso 1 1 calc R A 1 H42D H 1.0852 0.8994 0.4082 0.087 Uiso 1 1 calc R A 1 C43B C 1.0419(5) 0.7926(5) 0.3788(3) 0.072(3) Uani 1 1 d . A 1 H43C H 1.0917 0.7548 0.3878 0.087 Uiso 1 1 calc R A 1 H43D H 1.0322 0.7774 0.3502 0.087 Uiso 1 1 calc R A 1 C44B C 0.9577(5) 0.7760(5) 0.4057(3) 0.061(2) Uani 1 1 d . A 1 H44C H 0.9692 0.7859 0.4347 0.073 Uiso 1 1 calc R A 1 H44D H 0.9421 0.7145 0.4029 0.073 Uiso 1 1 calc R A 1 C45B C 0.6859(5) 0.8773(4) 0.4073(2) 0.0398(18) Uani 1 1 d . A 1 H45B H 0.7013 0.8891 0.3777 0.048 Uiso 1 1 calc R A 1 C46B C 0.6736(5) 0.9643(4) 0.4296(2) 0.050(2) Uani 1 1 d . A 1 H46C H 0.7301 0.9956 0.4265 0.06 Uiso 1 1 calc R A 1 H46D H 0.6595 0.9538 0.4591 0.06 Uiso 1 1 calc R A 1 C47B C 0.5974(6) 1.0211(5) 0.4123(3) 0.071(3) Uani 1 1 d . A 1 H47C H 0.5891 1.0759 0.4281 0.085 Uiso 1 1 calc R A 1 H47D H 0.6141 1.0361 0.3834 0.085 Uiso 1 1 calc R A 1 C48B C 0.5111(6) 0.9742(6) 0.4148(4) 0.092(3) Uani 1 1 d . A 1 H48C H 0.4648 1.0097 0.4015 0.11 Uiso 1 1 calc R A 1 H48D H 0.4902 0.9658 0.4439 0.11 Uiso 1 1 calc R A 1 C49B C 0.5242(6) 0.8864(6) 0.3938(3) 0.078(3) Uani 1 1 d . A 1 H49C H 0.4675 0.8554 0.3969 0.094 Uiso 1 1 calc R A 1 H49D H 0.539 0.8956 0.3642 0.094 Uiso 1 1 calc R A 1 C50B C 0.5976(5) 0.8312(5) 0.4113(2) 0.053(2) Uani 1 1 d . A 1 H50C H 0.6045 0.775 0.3966 0.064 Uiso 1 1 calc R A 1 H50D H 0.5813 0.8188 0.4405 0.064 Uiso 1 1 calc R A 1 C51B C 0.7589(4) 0.6927(4) 0.4135(2) 0.0319(16) Uani 1 1 d . A 1 C52B C 0.7452(5) 0.7108(4) 0.34086(19) 0.0392(18) Uani 1 1 d . A 1 H52B H 0.7489 0.7734 0.3481 0.047 Uiso 1 1 calc R A 1 C53B C 0.6600(6) 0.6989(5) 0.3189(2) 0.062(2) Uani 1 1 d . A 1 H53D H 0.6078 0.7176 0.3369 0.093 Uiso 1 1 calc R A 1 H53E H 0.6555 0.6375 0.3119 0.093 Uiso 1 1 calc R A 1 H53F H 0.6618 0.7341 0.2938 0.093 Uiso 1 1 calc R A 1 C54B C 0.8269(6) 0.6836(5) 0.3132(2) 0.063(2) Uani 1 1 d . A 1 H54D H 0.8811 0.6923 0.3275 0.094 Uiso 1 1 calc R A 1 H54E H 0.8284 0.7188 0.2882 0.094 Uiso 1 1 calc R A 1 H54F H 0.8239 0.622 0.3061 0.094 Uiso 1 1 calc R A 1 C55B C 0.7597(5) 0.5554(4) 0.4493(2) 0.0427(18) Uani 1 1 d . A 1 H55B H 0.7116 0.5393 0.4315 0.051 Uiso 1 1 calc R A 1 C56B C 0.8490(6) 0.5142(5) 0.4319(2) 0.063(2) Uani 1 1 d . A 1 H56D H 0.8615 0.5344 0.4037 0.095 Uiso 1 1 calc R A 1 H56E H 0.8456 0.4508 0.4322 0.095 Uiso 1 1 calc R A 1 H56F H 0.897 0.5312 0.4487 0.095 Uiso 1 1 calc R A 1 C57B C 0.7358(6) 0.5237(5) 0.4925(2) 0.069(3) Uani 1 1 d . A 1 H57D H 0.6782 0.5505 0.5026 0.103 Uiso 1 1 calc R A 1 H57E H 0.7822 0.5399 0.5104 0.103 Uiso 1 1 calc R A 1 H57F H 0.7317 0.4603 0.4925 0.103 Uiso 1 1 calc R A 1 C1S C 0.1246(18) -0.2826(19) 0.2214(7) 0.118(17) Uiso 0.289(17) 1 d PD C 2 C2S C 0.1284(8) -0.3412(7) 0.1880(4) 0.117(4) Uiso 1 1 d D C 2 C3S C 0.1921(16) -0.3293(17) 0.1564(6) 0.084(12) Uiso 0.289(17) 1 d PD C 2 C4S C 0.2572(11) -0.2701(11) 0.1609(5) 0.185(7) Uiso 1 1 d D C 2 C5S C 0.2579(19) -0.218(2) 0.1942(8) 0.122(17) Uiso 0.289(17) 1 d PD C 2 C6S C 0.1915(9) -0.2225(8) 0.2242(4) 0.126(4) Uiso 1 1 d D C 2 C7S C 0.0578(10) -0.2872(10) 0.2510(5) 0.171(6) Uiso 1 1 d D C 2 C8S C 0.1920(9) -0.2786(9) 0.1914(4) 0.102(6) Uiso 0.711(17) 1 d PD C 2 C9S C 0.0624(11) -0.3470(11) 0.2195(5) 0.131(7) Uiso 0.711(17) 1 d PD C 2 C10S C 0.1228(10) -0.2247(9) 0.2549(4) 0.102(6) Uiso 0.711(17) 1 d PD C 2 C11S C 0.7274(9) 0.3179(5) -0.0219(3) 0.209(8) Uiso 1 1 d G D 2 C12S C 0.6664(6) 0.2543(7) -0.0280(3) 0.128(4) Uiso 1 1 d G D 2 H12S H 0.6042 0.2692 -0.0269 0.153 Uiso 1 1 calc R D 2 C13S C 0.6965(7) 0.1690(6) -0.0356(3) 0.143(5) Uiso 1 1 d G D 2 H13S H 0.6548 0.1255 -0.0397 0.172 Uiso 1 1 calc R D 2 C14S C 0.7875(8) 0.1472(6) -0.0372(3) 0.178(6) Uiso 1 1 d G D 2 H14S H 0.808 0.0889 -0.0424 0.213 Uiso 1 1 calc R D 2 C15S C 0.8485(6) 0.2108(10) -0.0311(3) 0.189(7) Uiso 1 1 d G D 2 H15S H 0.9107 0.196 -0.0322 0.227 Uiso 1 1 calc R D 2 C16S C 0.8184(8) 0.2962(8) -0.0235(3) 0.215(8) Uiso 1 1 d G D 2 H16S H 0.8601 0.3397 -0.0194 0.258 Uiso 1 1 calc R D 2 C17S C 0.7000(15) 0.4017(14) -0.0167(7) 0.260(10) Uiso 1 1 d . D 2 H17A H 0.7518 0.437 -0.013 0.39 Uiso 0.5 1 calc PR D 2 H17C H 0.6582 0.4069 0.0076 0.39 Uiso 0.5 1 calc PR D 2 H17D H 0.67 0.4223 -0.0408 0.39 Uiso 0.5 1 calc PR D 2 H17E H 0.6349 0.4071 -0.0177 0.39 Uiso 0.5 1 calc PR D 2 H17F H 0.7285 0.4373 -0.0384 0.39 Uiso 0.5 1 calc PR D 2 H17G H 0.7167 0.4218 0.01 0.39 Uiso 0.5 1 calc PR D 2 C18S C -0.2110(10) 0.1419(8) 0.5251(5) 0.085(7) Uiso 0.523(19) 1 d PD E 2 C19S C -0.1564(7) 0.2088(7) 0.5180(3) 0.102(3) Uiso 1 1 d D E 2 C20S C -0.1772(9) 0.2952(8) 0.5293(4) 0.059(6) Uiso 0.523(19) 1 d PD E 2 C21S C -0.2561(11) 0.3120(10) 0.5538(5) 0.182(7) Uiso 1 1 d D E 2 C22S C -0.3143(13) 0.2455(12) 0.5619(7) 0.137(11) Uiso 0.523(19) 1 d PD E 2 C23S C -0.2871(11) 0.1594(10) 0.5500(5) 0.179(7) Uiso 1 1 d D E 2 C24S C -0.1838(11) 0.0537(8) 0.5138(5) 0.153(5) Uiso 1 1 d D E 2 C25S C -0.2403(16) 0.2298(10) 0.5348(13) 0.41(5) Uiso 0.477(19) 1 d PD E 2 C26S C -0.1313(18) 0.1246(12) 0.5034(12) 0.23(2) Uiso 0.477(19) 1 d PD E 2 C27S C -0.2668(17) 0.0743(13) 0.5346(12) 0.22(2) Uiso 0.477(19) 1 d PD E 2 C28S C -0.3876(7) 0.3158(5) -0.2714(3) 0.130(4) Uiso 1 1 d G F 2 C29S C -0.4583(6) 0.2698(6) -0.2537(2) 0.135(5) Uiso 1 1 d G F 2 H29S H -0.4958 0.2948 -0.2319 0.162 Uiso 1 1 calc R F 2 C30S C -0.4742(5) 0.1872(6) -0.2678(3) 0.146(5) Uiso 1 1 d G F 2 H30S H -0.5226 0.1558 -0.2556 0.175 Uiso 1 1 calc R F 2 C31S C -0.4194(7) 0.1507(5) -0.2996(3) 0.145(5) Uiso 1 1 d G F 2 H31S H -0.4303 0.0942 -0.3093 0.174 Uiso 1 1 calc R F 2 C32S C -0.3487(6) 0.1967(6) -0.3174(2) 0.162(6) Uiso 1 1 d G F 2 H32S H -0.3112 0.1717 -0.3392 0.194 Uiso 1 1 calc R F 2 C33S C -0.3328(5) 0.2792(6) -0.3033(3) 0.131(4) Uiso 1 1 d G F 2 H33S H -0.2845 0.3107 -0.3154 0.157 Uiso 1 1 calc R F 2 C34S C -0.3837(15) 0.3941(14) -0.2537(7) 0.260(10) Uiso 1 1 d . F 2 H34G H -0.3336 0.4253 -0.2668 0.391 Uiso 0.5 1 calc PR F 2 H34H H -0.3749 0.3863 -0.2245 0.391 Uiso 0.5 1 calc PR F 2 H34I H -0.4397 0.4276 -0.2569 0.391 Uiso 0.5 1 calc PR F 2 H34J H -0.4319 0.4008 -0.232 0.391 Uiso 0.5 1 calc PR F 2 H34K H -0.3905 0.4399 -0.2743 0.391 Uiso 0.5 1 calc PR F 2 H34L H -0.3258 0.3985 -0.2419 0.391 Uiso 0.5 1 calc PR F 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 Li1 0.064(9) 0.032(6) 0.052(8) 0.003(5) 0.000(6) -0.005(6) Li2 0.044(7) 0.045(7) 0.050(7) 0.011(6) 0.005(6) -0.001(6) Li3 0.046(7) 0.049(7) 0.028(6) 0.004(5) -0.004(5) -0.006(6) P1 0.0379(11) 0.0371(10) 0.0304(10) 0.0045(8) -0.0003(8) -0.0032(8) P2 0.0369(11) 0.0330(10) 0.0429(11) -0.0077(8) 0.0071(9) -0.0069(8) P3 0.0480(12) 0.0268(9) 0.0293(10) 0.0003(7) -0.0030(8) -0.0064(8) N1 0.033(4) 0.042(3) 0.032(3) 0.000(2) 0.002(3) -0.007(3) N2 0.032(3) 0.044(3) 0.031(3) 0.002(3) 0.002(3) -0.009(3) N3 0.032(3) 0.024(3) 0.039(3) 0.002(2) 0.003(3) -0.001(3) N4 0.041(4) 0.033(3) 0.037(3) -0.002(3) 0.007(3) 0.000(3) N5 0.052(4) 0.029(3) 0.025(3) -0.002(2) -0.005(3) -0.008(3) N6 0.051(4) 0.028(3) 0.029(3) 0.002(2) 0.001(3) -0.007(3) C1 0.040(4) 0.045(4) 0.049(5) 0.017(4) 0.001(4) 0.001(4) C2 0.093(7) 0.049(5) 0.050(5) -0.002(4) 0.006(5) 0.007(5) C3 0.139(10) 0.081(7) 0.081(7) 0.015(6) 0.012(7) 0.064(7) C4 0.109(9) 0.066(6) 0.095(8) 0.021(6) 0.006(6) 0.037(6) C5 0.065(6) 0.078(7) 0.088(7) 0.038(6) -0.021(5) 0.002(5) C6 0.063(6) 0.052(5) 0.052(5) 0.010(4) -0.022(4) 0.008(4) C7 0.043(5) 0.041(4) 0.041(4) 0.001(3) -0.003(3) -0.009(4) C8 0.080(6) 0.049(5) 0.042(5) -0.002(4) -0.022(4) 0.006(4) C9 0.107(8) 0.051(5) 0.078(6) -0.015(4) -0.047(6) -0.007(5) C10 0.102(8) 0.047(5) 0.085(7) -0.013(5) -0.032(6) 0.001(5) C11 0.088(7) 0.043(5) 0.071(6) 0.003(4) -0.033(5) -0.005(5) C12 0.060(5) 0.036(4) 0.050(5) 0.005(3) -0.013(4) -0.007(4) C13 0.031(4) 0.032(4) 0.033(4) 0.006(3) 0.001(3) 0.000(3) C14 0.029(4) 0.077(5) 0.031(4) 0.004(4) 0.003(3) -0.011(4) C15 0.047(5) 0.110(7) 0.039(5) -0.001(4) -0.004(4) -0.031(5) C16 0.051(5) 0.084(6) 0.056(5) 0.025(5) -0.007(4) 0.011(5) C17 0.036(4) 0.059(5) 0.039(4) 0.013(4) -0.001(3) -0.009(4) C18 0.036(5) 0.080(6) 0.058(5) 0.002(4) 0.009(4) -0.001(4) C19 0.046(5) 0.063(5) 0.056(5) 0.010(4) -0.001(4) -0.018(4) C20 0.039(5) 0.030(4) 0.066(5) -0.015(3) -0.010(4) 0.005(3) C21 0.040(5) 0.112(8) 0.102(8) -0.020(6) -0.011(5) 0.011(5) C22 0.050(6) 0.093(8) 0.174(12) -0.046(8) -0.037(7) 0.027(6) C23 0.091(9) 0.071(7) 0.135(10) -0.012(7) -0.074(8) 0.024(6) C24 0.083(8) 0.072(6) 0.126(9) 0.016(6) -0.044(7) 0.010(6) C25 0.050(5) 0.055(5) 0.073(6) 0.009(4) -0.009(4) 0.010(4) C26 0.070(6) 0.040(4) 0.048(5) -0.010(4) 0.020(4) -0.013(4) C27 0.082(7) 0.055(5) 0.054(5) -0.011(4) 0.036(5) -0.006(5) C28 0.105(8) 0.065(6) 0.075(6) -0.009(5) 0.042(6) -0.040(6) C29 0.179(12) 0.060(6) 0.050(6) -0.007(5) 0.027(7) -0.042(7) C30 0.155(11) 0.065(6) 0.048(6) -0.004(5) -0.009(6) 0.008(7) C31 0.080(7) 0.091(7) 0.030(4) -0.011(4) 0.002(4) 0.000(6) C32 0.041(4) 0.032(4) 0.024(4) 0.001(3) 0.002(3) 0.001(3) C33 0.028(4) 0.030(4) 0.057(5) -0.006(3) 0.008(4) -0.004(3) C34 0.056(5) 0.034(4) 0.085(6) 0.003(4) 0.008(5) -0.005(4) C35 0.051(5) 0.055(5) 0.065(5) -0.024(4) -0.003(4) -0.003(4) C36 0.043(5) 0.033(4) 0.050(5) 0.000(3) 0.009(4) 0.003(3) C37 0.056(6) 0.042(5) 0.106(7) -0.012(5) 0.014(5) 0.008(4) C38 0.050(5) 0.053(5) 0.080(6) 0.011(4) -0.009(5) 0.011(4) C39 0.054(5) 0.033(4) 0.031(4) 0.003(3) -0.005(3) -0.014(4) C40 0.050(5) 0.039(4) 0.068(5) 0.007(4) 0.001(4) -0.009(4) C41 0.064(6) 0.055(5) 0.112(8) 0.004(5) 0.016(6) -0.008(5) C42 0.065(6) 0.062(6) 0.115(8) 0.014(5) -0.016(6) -0.029(5) C43 0.070(6) 0.051(5) 0.086(7) 0.012(4) -0.009(5) -0.029(5) C44 0.069(6) 0.039(4) 0.063(5) -0.001(4) -0.005(4) -0.017(4) C45 0.058(5) 0.034(4) 0.028(4) 0.002(3) -0.002(3) -0.003(4) C46 0.070(6) 0.035(4) 0.064(5) -0.008(4) 0.002(4) 0.005(4) C47 0.079(7) 0.050(5) 0.103(8) -0.011(5) -0.012(6) 0.012(5) C48 0.079(7) 0.057(5) 0.081(6) -0.015(5) -0.012(5) 0.025(5) C49 0.061(6) 0.075(6) 0.063(6) -0.006(5) -0.013(5) 0.014(5) C50 0.057(5) 0.047(4) 0.044(5) -0.004(3) 0.002(4) -0.002(4) C51 0.032(4) 0.023(3) 0.039(4) -0.001(3) 0.002(3) -0.004(3) C52 0.058(5) 0.029(4) 0.033(4) 0.002(3) 0.001(4) -0.010(3) C53 0.071(6) 0.051(5) 0.041(4) 0.001(4) 0.008(4) -0.010(4) C54 0.074(6) 0.052(5) 0.041(4) 0.006(4) -0.017(4) -0.003(4) C55 0.050(5) 0.023(4) 0.036(4) 0.002(3) 0.000(3) -0.006(3) C56 0.083(7) 0.038(4) 0.070(6) 0.003(4) -0.016(5) 0.008(4) C57 0.067(6) 0.042(4) 0.062(5) -0.003(4) 0.012(4) -0.012(4) Li1B 0.038(7) 0.048(7) 0.046(7) -0.002(6) 0.003(6) -0.005(6) Li2B 0.053(8) 0.038(6) 0.043(7) -0.010(5) 0.005(6) -0.009(6) Li3B 0.050(8) 0.053(7) 0.028(6) 0.010(5) 0.002(5) 0.004(6) P1B 0.0369(11) 0.0397(10) 0.0295(10) 0.0036(8) 0.0004(8) -0.0071(8) P2B 0.0321(11) 0.0299(10) 0.0393(11) -0.0045(8) 0.0053(8) -0.0033(8) P3B 0.0454(12) 0.0261(9) 0.0313(10) 0.0012(7) 0.0017(8) -0.0062(8) N1B 0.032(4) 0.042(3) 0.030(3) 0.001(2) -0.002(3) 0.001(3) N2B 0.031(3) 0.049(3) 0.030(3) -0.005(3) 0.006(3) -0.007(3) N3B 0.032(3) 0.028(3) 0.047(3) -0.002(3) 0.007(3) 0.002(3) N4B 0.035(3) 0.028(3) 0.029(3) -0.001(2) 0.001(3) -0.003(3) N5B 0.048(4) 0.031(3) 0.026(3) -0.002(3) -0.004(3) -0.008(3) N6B 0.046(4) 0.027(3) 0.034(3) 0.007(2) 0.004(3) -0.002(3) C1B 0.035(4) 0.055(5) 0.039(4) -0.004(3) 0.009(3) -0.007(4) C2B 0.086(7) 0.073(6) 0.043(5) -0.020(4) -0.019(4) 0.017(5) C3B 0.096(8) 0.089(7) 0.087(7) -0.048(6) -0.035(6) 0.017(6) C4B 0.093(8) 0.064(6) 0.079(7) -0.036(5) -0.005(6) -0.012(5) C5B 0.110(8) 0.038(5) 0.077(7) -0.014(4) 0.014(6) -0.016(5) C6B 0.080(6) 0.039(4) 0.043(4) 0.005(3) -0.011(4) -0.005(4) C7B 0.040(5) 0.040(4) 0.070(5) 0.015(4) -0.017(4) -0.016(4) C8B 0.069(6) 0.059(5) 0.066(6) -0.001(4) 0.001(5) 0.024(5) C9B 0.103(9) 0.082(7) 0.126(9) 0.025(7) 0.026(7) 0.051(7) C10B 0.084(8) 0.068(7) 0.150(11) 0.024(7) -0.038(7) 0.016(6) C11B 0.247(19) 0.069(8) 0.229(16) 0.016(9) -0.168(15) 0.015(10) C12B 0.213(14) 0.046(6) 0.100(8) 0.000(5) -0.085(8) 0.038(7) C13B 0.035(4) 0.032(4) 0.033(4) -0.002(3) 0.002(3) 0.001(3) C14B 0.036(4) 0.060(5) 0.035(4) 0.003(3) 0.000(3) -0.001(4) C15B 0.073(6) 0.064(5) 0.050(5) 0.012(4) 0.005(4) 0.021(5) C16B 0.048(5) 0.115(7) 0.048(5) 0.015(5) -0.011(4) -0.009(5) C17B 0.033(4) 0.062(5) 0.027(4) 0.004(3) 0.008(3) -0.002(4) C18B 0.040(5) 0.073(5) 0.050(5) 0.002(4) 0.012(4) 0.004(4) C19B 0.051(5) 0.069(6) 0.068(6) 0.001(4) -0.001(4) -0.014(4) C20B 0.060(5) 0.033(4) 0.044(4) -0.005(3) 0.015(4) -0.010(4) C21B 0.062(6) 0.059(5) 0.068(6) 0.006(4) 0.034(5) 0.006(4) C22B 0.117(9) 0.054(5) 0.071(6) 0.005(5) 0.057(6) -0.005(6) C23B 0.141(10) 0.048(5) 0.051(5) 0.006(4) 0.027(6) -0.004(6) C24B 0.114(9) 0.098(7) 0.047(5) 0.017(5) 0.008(6) -0.005(6) C25B 0.071(6) 0.079(6) 0.034(4) 0.013(4) 0.003(4) 0.000(5) C26B 0.049(5) 0.027(4) 0.058(5) -0.015(3) -0.014(4) 0.000(3) C27B 0.048(5) 0.053(5) 0.094(7) 0.035(5) -0.017(5) 0.000(4) C28B 0.089(8) 0.065(6) 0.152(10) 0.041(6) -0.061(7) 0.004(6) C29B 0.094(8) 0.046(5) 0.130(10) -0.003(6) -0.062(7) 0.023(5) C30B 0.062(7) 0.093(8) 0.143(11) -0.042(7) -0.046(7) 0.038(6) C31B 0.039(5) 0.083(6) 0.075(6) -0.021(5) -0.009(4) 0.012(5) C32B 0.033(4) 0.027(4) 0.029(4) 0.004(3) 0.001(3) 0.005(3) C33B 0.041(5) 0.037(4) 0.061(5) -0.010(4) 0.006(4) -0.001(4) C34B 0.052(5) 0.064(5) 0.097(7) -0.037(5) 0.025(5) -0.005(4) C35B 0.044(5) 0.066(6) 0.104(7) 0.015(5) 0.002(5) 0.012(4) C36B 0.036(4) 0.034(4) 0.037(4) -0.002(3) 0.008(3) -0.007(3) C37B 0.068(6) 0.033(4) 0.069(5) 0.005(4) 0.023(4) -0.004(4) C38B 0.054(5) 0.069(5) 0.058(5) -0.024(4) -0.016(4) -0.001(4) C39B 0.040(4) 0.037(4) 0.037(4) 0.004(3) 0.001(3) -0.004(3) C40B 0.048(5) 0.033(4) 0.091(6) 0.003(4) 0.010(5) -0.009(4) C41B 0.049(5) 0.044(5) 0.116(8) 0.017(5) 0.001(5) -0.015(4) C42B 0.048(5) 0.058(5) 0.111(8) 0.009(5) 0.008(5) -0.014(4) C43B 0.051(5) 0.045(5) 0.118(8) 0.012(5) 0.018(5) -0.008(4) C44B 0.054(5) 0.038(4) 0.089(6) 0.009(4) 0.014(5) -0.002(4) C45B 0.049(5) 0.033(4) 0.035(4) 0.003(3) 0.006(3) 0.000(3) C46B 0.046(5) 0.037(4) 0.064(5) 0.003(4) 0.007(4) -0.004(4) C47B 0.060(6) 0.050(5) 0.100(7) 0.003(5) -0.004(5) 0.017(5) C48B 0.057(7) 0.068(6) 0.150(10) -0.018(6) -0.012(6) 0.016(5) C49B 0.041(5) 0.080(7) 0.115(8) -0.012(6) -0.021(5) 0.008(5) C50B 0.050(5) 0.041(4) 0.065(5) -0.007(4) 0.013(4) -0.004(4) C51B 0.028(4) 0.025(3) 0.041(4) -0.001(3) 0.003(3) -0.003(3) C52B 0.061(5) 0.027(4) 0.029(4) 0.002(3) -0.002(4) -0.003(3) C53B 0.100(7) 0.043(5) 0.046(5) 0.005(4) -0.019(5) -0.011(5) C54B 0.089(7) 0.059(5) 0.037(4) 0.002(4) 0.011(4) -0.002(5) C55B 0.056(5) 0.032(4) 0.040(4) 0.005(3) -0.001(4) -0.006(4) C56B 0.077(6) 0.041(5) 0.070(6) -0.004(4) -0.003(5) 0.015(4) C57B 0.117(8) 0.040(4) 0.048(5) 0.014(4) 0.007(5) -0.014(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Li1 N4 1.968(14) . ? Li1 N5 1.978(13) . ? Li1 P2 2.681(11) . ? Li2 N1 1.937(12) . ? Li2 N3 1.974(12) . ? Li2 P1 2.600(12) . ? Li3 N6 1.965(12) 2 ? Li3 N2 1.987(12) . ? Li3 P3 2.616(10) 2 ? P1 C1 1.858(7) . ? P1 C7 1.862(7) . ? P1 C13 1.880(7) . ? P2 C20 1.855(7) . ? P2 C32 1.879(7) . ? P2 C26 1.889(7) . ? P3 C45 1.851(7) . ? P3 C39 1.864(6) . ? P3 C51 1.891(6) . ? P3 Li3 2.616(10) 2 ? N1 C13 1.341(8) . ? N1 C14 1.462(8) . ? N2 C13 1.321(7) . ? N2 C17 1.472(8) . ? N3 C32 1.315(8) . ? N3 C33 1.460(8) . ? N4 C32 1.345(8) . ? N4 C36 1.469(8) . ? N5 C51 1.327(8) . ? N5 C52 1.474(8) . ? N6 C51 1.354(8) . ? N6 C55 1.458(8) . ? N6 Li3 1.965(12) 2 ? C1 C2 1.528(10) . ? C1 C6 1.532(9) . ? C1 H1 1 . ? C2 C3 1.519(11) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.512(12) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 C5 1.518(13) . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? C5 C6 1.525(10) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? C7 C8 1.519(9) . ? C7 C12 1.527(9) . ? C7 H7 1 . ? C8 C9 1.536(10) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 C10 1.518(11) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 C11 1.491(11) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C11 C12 1.518(10) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C14 C15 1.514(9) . ? C14 C16 1.521(10) . ? C14 H14 1 . ? C15 H15A 0.98 . ? C15 H15B 0.98 . ? C15 H15C 0.98 . ? C16 H16A 0.98 . ? C16 H16B 0.98 . ? C16 H16C 0.98 . ? C17 C19 1.532(9) . ? C17 C18 1.532(9) . ? C17 H17 1 . ? C18 H18A 0.98 . ? C18 H18B 0.98 . ? C18 H18C 0.98 . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? C20 C25 1.518(10) . ? C20 C21 1.518(11) . ? C20 H20 1 . ? C21 C22 1.549(13) . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? C22 C23 1.494(14) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? C23 C24 1.500(13) . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? C24 C25 1.533(11) . ? C24 H24A 0.99 . ? C24 H24B 0.99 . ? C25 H25A 0.99 . ? C25 H25B 0.99 . ? C26 C31 1.521(11) . ? C26 C27 1.538(10) . ? C26 H26 1 . ? C27 C28 1.513(10) . ? C27 H27A 0.99 . ? C27 H27B 0.99 . ? C28 C29 1.508(14) . ? C28 H28A 0.99 . ? C28 H28B 0.99 . ? C29 C30 1.504(14) . ? C29 H29A 0.99 . ? C29 H29B 0.99 . ? C30 C31 1.514(12) . ? C30 H30A 0.99 . ? C30 H30B 0.99 . ? C31 H31A 0.99 . ? C31 H31B 0.99 . ? C33 C35 1.517(10) . ? C33 C34 1.522(9) . ? C33 H33 1 . ? C34 H34A 0.98 . ? C34 H34B 0.98 . ? C34 H34C 0.98 . ? C35 H35A 0.98 . ? C35 H35B 0.98 . ? C35 H35C 0.98 . ? C36 C37 1.515(9) . ? C36 C38 1.526(10) . ? C36 H36 1 . ? C37 H37A 0.98 . ? C37 H37B 0.98 . ? C37 H37C 0.98 . ? C38 H38A 0.98 . ? C38 H38B 0.98 . ? C38 H38C 0.98 . ? C39 C40 1.525(10) . ? C39 C44 1.536(9) . ? C39 H39 1 . ? C40 C41 1.531(10) . ? C40 H40A 0.99 . ? C40 H40B 0.99 . ? C41 C42 1.502(11) . ? C41 H41A 0.99 . ? C41 H41B 0.99 . ? C42 C43 1.521(11) . ? C42 H42A 0.99 . ? C42 H42B 0.99 . ? C43 C44 1.513(10) . ? C43 H43A 0.99 . ? C43 H43B 0.99 . ? C44 H44A 0.99 . ? C44 H44B 0.99 . ? C45 C50 1.525(10) . ? C45 C46 1.538(9) . ? C45 H45 1 . ? C46 C47 1.524(11) . ? C46 H46A 0.99 . ? C46 H46B 0.99 . ? C47 C48 1.504(12) . ? C47 H47A 0.99 . ? C47 H47B 0.99 . ? C48 C49 1.526(11) . ? C48 H48A 0.99 . ? C48 H48B 0.99 . ? C49 C50 1.535(10) . ? C49 H49A 0.99 . ? C49 H49B 0.99 . ? C50 H50A 0.99 . ? C50 H50B 0.99 . ? C52 C54 1.496(10) . ? C52 C53 1.516(9) . ? C52 H52 1 . ? C53 H53A 0.98 . ? C53 H53B 0.98 . ? C53 H53C 0.98 . ? C54 H54A 0.98 . ? C54 H54B 0.98 . ? C54 H54C 0.98 . ? C55 C57 1.518(9) . ? C55 C56 1.521(10) . ? C55 H55 1 . ? C56 H56A 0.98 . ? C56 H56B 0.98 . ? C56 H56C 0.98 . ? C57 H57A 0.98 . ? C57 H57B 0.98 . ? C57 H57C 0.98 . ? Li1B N1B 1.952(12) . ? Li1B N4B 1.955(12) . ? Li1B P1B 2.580(12) . ? Li2B N5B 1.948(12) . ? Li2B N3B 1.953(13) . ? Li2B P2B 2.551(11) . ? Li3B N6B 1.909(13) . ? Li3B N2B 1.954(12) 2_666 ? Li3B P3B 2.565(10) . ? P1B C7B 1.836(7) . ? P1B C1B 1.864(7) . ? P1B C13B 1.885(6) . ? P2B C26B 1.858(7) . ? P2B C20B 1.862(7) . ? P2B C32B 1.891(6) . ? P3B C45B 1.852(7) . ? P3B C39B 1.853(6) . ? P3B C51B 1.899(6) . ? N1B C13B 1.325(8) . ? N1B C14B 1.479(8) . ? N2B C13B 1.325(7) . ? N2B C17B 1.470(8) . ? N2B Li3B 1.954(12) 2_666 ? N3B C32B 1.323(8) . ? N3B C33B 1.459(8) . ? N4B C32B 1.321(8) . ? N4B C36B 1.467(8) . ? N5B C51B 1.310(8) . ? N5B C52B 1.462(8) . ? N6B C51B 1.354(8) . ? N6B C55B 1.469(8) . ? C1B C6B 1.517(10) . ? C1B C2B 1.525(10) . ? C1B H1B 1 . ? C2B C3B 1.501(12) . ? C2B H2B1 0.99 . ? C2B H2B2 0.99 . ? C3B C4B 1.523(12) . ? C3B H3B1 0.99 . ? C3B H3B2 0.99 . ? C4B C5B 1.517(12) . ? C4B H4B1 0.99 . ? C4B H4B2 0.99 . ? C5B C6B 1.512(10) . ? C5B H5B1 0.99 . ? C5B H5B2 0.99 . ? C6B H6B1 0.99 . ? C6B H6B2 0.99 . ? C7B C8B 1.511(10) . ? C7B C12B 1.515(11) . ? C7B H7B 1 . ? C8B C9B 1.524(11) . ? C8B H8B1 0.99 . ? C8B H8B2 0.99 . ? C9B C10B 1.495(13) . ? C9B H9B1 0.99 . ? C9B H9B2 0.99 . ? C10B C11B 1.504(15) . ? C10B H10C 0.99 . ? C10B H10D 0.99 . ? C11B C12B 1.544(16) . ? C11B H11C 0.99 . ? C11B H11D 0.99 . ? C12B H12C 0.99 . ? C12B H12D 0.99 . ? C14B C16B 1.504(10) . ? C14B C15B 1.545(10) . ? C14B H14B 1 . ? C15B H15D 0.98 . ? C15B H15E 0.98 . ? C15B H15F 0.98 . ? C16B H16D 0.98 . ? C16B H16E 0.98 . ? C16B H16F 0.98 . ? C17B C18B 1.529(9) . ? C17B C19B 1.536(10) . ? C17B H17B 1 . ? C18B H18D 0.98 . ? C18B H18E 0.98 . ? C18B H18F 0.98 . ? C19B H19D 0.98 . ? C19B H19E 0.98 . ? C19B H19F 0.98 . ? C20B C21B 1.514(10) . ? C20B C25B 1.527(10) . ? C20B H20B 1 . ? C21B C22B 1.522(12) . ? C21B H21C 0.99 . ? C21B H21D 0.99 . ? C22B C23B 1.497(12) . ? C22B H22C 0.99 . ? C22B H22D 0.99 . ? C23B C24B 1.508(12) . ? C23B H23C 0.99 . ? C23B H23D 0.99 . ? C24B C25B 1.517(10) . ? C24B H24C 0.99 . ? C24B H24D 0.99 . ? C25B H25C 0.99 . ? C25B H25D 0.99 . ? C26B C27B 1.514(10) . ? C26B C31B 1.526(10) . ? C26B H26B 1 . ? C27B C28B 1.533(10) . ? C27B H27C 0.99 . ? C27B H27D 0.99 . ? C28B C29B 1.495(13) . ? C28B H28C 0.99 . ? C28B H28D 0.99 . ? C29B C30B 1.496(13) . ? C29B H29C 0.99 . ? C29B H29D 0.99 . ? C30B C31B 1.521(12) . ? C30B H30C 0.99 . ? C30B H30D 0.99 . ? C31B H31C 0.99 . ? C31B H31D 0.99 . ? C33B C35B 1.523(11) . ? C33B C34B 1.542(10) . ? C33B H33B 1 . ? C34B H34D 0.98 . ? C34B H34E 0.98 . ? C34B H34F 0.98 . ? C35B H35D 0.98 . ? C35B H35E 0.98 . ? C35B H35F 0.98 . ? C36B C38B 1.519(10) . ? C36B C37B 1.538(8) . ? C36B H36B 1 . ? C37B H37D 0.98 . ? C37B H37E 0.98 . ? C37B H37F 0.98 . ? C38B H38D 0.98 . ? C38B H38E 0.98 . ? C38B H38F 0.98 . ? C39B C44B 1.531(10) . ? C39B C40B 1.534(9) . ? C39B H39B 1 . ? C40B C41B 1.536(10) . ? C40B H40C 0.99 . ? C40B H40D 0.99 . ? C41B C42B 1.516(11) . ? C41B H41C 0.99 . ? C41B H41D 0.99 . ? C42B C43B 1.508(10) . ? C42B H42C 0.99 . ? C42B H42D 0.99 . ? C43B C44B 1.518(10) . ? C43B H43C 0.99 . ? C43B H43D 0.99 . ? C44B H44C 0.99 . ? C44B H44D 0.99 . ? C45B C50B 1.525(10) . ? C45B C46B 1.527(9) . ? C45B H45B 1 . ? C46B C47B 1.547(10) . ? C46B H46C 0.99 . ? C46B H46D 0.99 . ? C47B C48B 1.504(12) . ? C47B H47C 0.99 . ? C47B H47D 0.99 . ? C48B C49B 1.519(12) . ? C48B H48C 0.99 . ? C48B H48D 0.99 . ? C49B C50B 1.507(11) . ? C49B H49C 0.99 . ? C49B H49D 0.99 . ? C50B H50C 0.99 . ? C50B H50D 0.99 . ? C52B C54B 1.518(9) . ? C52B C53B 1.528(10) . ? C52B H52B 1 . ? C53B H53D 0.98 . ? C53B H53E 0.98 . ? C53B H53F 0.98 . ? C54B H54D 0.98 . ? C54B H54E 0.98 . ? C54B H54F 0.98 . ? C55B C57B 1.517(9) . ? C55B C56B 1.533(10) . ? C55B H55B 1 . ? C56B H56D 0.98 . ? C56B H56E 0.98 . ? C56B H56F 0.98 . ? C57B H57D 0.98 . ? C57B H57E 0.98 . ? C57B H57F 0.98 . ? C1S C7S 1.348(13) . ? C1S C8S 1.363(12) . ? C1S C9S 1.392(14) . ? C1S C6S 1.399(19) . ? C1S C10S 1.416(13) . ? C1S C2S 1.419(13) . ? C2S C3S 1.375(14) . ? C2S C9S 1.383(12) . ? C2S C8S 1.393(11) . ? C3S C4S 1.378(14) . ? C3S C8S 1.390(14) . ? C4S C8S 1.356(12) . ? C4S C5S 1.363(14) . ? C5S C6S 1.353(14) . ? C5S C8S 1.398(14) . ? C6S C8S 1.384(11) . ? C6S C10S 1.389(11) . ? C7S C9S 1.383(12) . ? C7S C10S 1.409(12) . ? C11S C17S 1.35(2) . ? C11S C12S 1.39 . ? C11S C16S 1.39 . ? C12S C13S 1.39 . ? C12S H12S 0.95 . ? C13S C14S 1.39 . ? C13S H13S 0.95 . ? C14S C15S 1.39 . ? C14S H14S 0.95 . ? C15S C16S 1.39 . ? C15S H15S 0.95 . ? C16S H16S 0.95 . ? C17S H17A 0.98 . ? C17S H17C 0.98 . ? C17S H17D 0.98 . ? C17S H17E 0.98 . ? C17S H17F 0.98 . ? C17S H17G 0.98 . ? C18S C19S 1.350(12) . ? C18S C26S 1.365(14) . ? C18S C23S 1.374(12) . ? C18S C27S 1.381(14) . ? C18S C25S 1.435(13) . ? C18S C24S 1.445(12) . ? C19S C25S 1.365(13) . ? C19S C20S 1.399(11) . ? C19S C26S 1.412(14) . ? C20S C21S 1.398(12) . ? C20S C25S 1.410(14) . ? C21S C22S 1.384(14) . ? C21S C25S 1.419(14) . ? C22S C25S 1.388(14) . ? C22S C23S 1.421(13) . ? C23S C25S 1.385(14) . ? C23S C27S 1.420(14) . ? C24S C26S 1.398(14) . ? C24S C27S 1.402(14) . ? C28S C34S 1.34(2) . ? C28S C29S 1.39 . ? C28S C33S 1.39 . ? C29S C30S 1.39 . ? C29S H29S 0.95 . ? C30S C31S 1.39 . ? C30S H30S 0.95 . ? C31S C32S 1.39 . ? C31S H31S 0.95 . ? C32S C33S 1.39 . ? C32S H32S 0.95 . ? C33S H33S 0.95 . ? C34S H34G 0.98 . ? C34S H34H 0.98 . ? C34S H34I 0.98 . ? C34S H34J 0.98 . ? C34S H34K 0.98 . ? C34S H34L 0.98 . ? 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 Li1 N5 151.2(7) . . ? N4 Li1 P2 64.5(4) . . ? N5 Li1 P2 143.4(6) . . ? N1 Li2 N3 139.2(7) . . ? N1 Li2 P1 66.5(4) . . ? N3 Li2 P1 147.1(6) . . ? N6 Li3 N2 147.2(6) 2 . ? N6 Li3 P3 66.3(3) 2 2 ? N2 Li3 P3 143.3(6) . 2 ? C1 P1 C7 105.7(3) . . ? C1 P1 C13 108.3(3) . . ? C7 P1 C13 103.6(3) . . ? C1 P1 Li2 127.4(3) . . ? C7 P1 Li2 125.0(3) . . ? C13 P1 Li2 75.0(3) . . ? C20 P2 C32 109.0(3) . . ? C20 P2 C26 104.1(3) . . ? C32 P2 C26 101.1(3) . . ? C20 P2 Li1 127.5(4) . . ? C32 P2 Li1 73.9(3) . . ? C26 P2 Li1 127.4(3) . . ? C45 P3 C39 105.1(3) . . ? C45 P3 C51 107.7(3) . . ? C39 P3 C51 103.5(3) . . ? C45 P3 Li3 130.9(3) . 2 ? C39 P3 Li3 122.2(3) . 2 ? C51 P3 Li3 75.2(3) . 2 ? C13 N1 C14 117.2(5) . . ? C13 N1 Li2 115.2(6) . . ? C14 N1 Li2 127.6(6) . . ? C13 N2 C17 120.1(6) . . ? C13 N2 Li3 128.0(6) . . ? C17 N2 Li3 111.9(5) . . ? C32 N3 C33 122.0(5) . . ? C32 N3 Li2 126.2(5) . . ? C33 N3 Li2 111.6(5) . . ? C32 N4 C36 117.2(5) . . ? C32 N4 Li1 115.0(6) . . ? C36 N4 Li1 126.8(5) . . ? C51 N5 C52 118.9(5) . . ? C51 N5 Li1 127.3(5) . . ? C52 N5 Li1 113.7(5) . . ? C51 N6 C55 117.9(5) . . ? C51 N6 Li3 114.4(5) . 2 ? C55 N6 Li3 127.5(5) . 2 ? C2 C1 C6 108.2(6) . . ? C2 C1 P1 111.6(5) . . ? C6 C1 P1 110.8(5) . . ? C2 C1 H1 108.7 . . ? C6 C1 H1 108.7 . . ? P1 C1 H1 108.7 . . ? C3 C2 C1 111.0(8) . . ? C3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108 . . ? C4 C3 C2 112.3(7) . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3B 109.1 . . ? C2 C3 H3B 109.1 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 108.9(7) . . ? C3 C4 H4A 109.9 . . ? C5 C4 H4A 109.9 . . ? C3 C4 H4B 109.9 . . ? C5 C4 H4B 109.9 . . ? H4A C4 H4B 108.3 . . ? C4 C5 C6 112.3(8) . . ? C4 C5 H5A 109.2 . . ? C6 C5 H5A 109.2 . . ? C4 C5 H5B 109.2 . . ? C6 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C5 C6 C1 111.5(6) . . ? C5 C6 H6A 109.3 . . ? C1 C6 H6A 109.3 . . ? C5 C6 H6B 109.3 . . ? C1 C6 H6B 109.3 . . ? H6A C6 H6B 108 . . ? C8 C7 C12 110.2(6) . . ? C8 C7 P1 112.9(5) . . ? C12 C7 P1 108.5(5) . . ? C8 C7 H7 108.4 . . ? C12 C7 H7 108.4 . . ? P1 C7 H7 108.4 . . ? C7 C8 C9 111.8(6) . . ? C7 C8 H8A 109.2 . . ? C9 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? C9 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C8 111.0(7) . . ? C10 C9 H9A 109.4 . . ? C8 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? C8 C9 H9B 109.4 . . ? H9A C9 H9B 108 . . ? C11 C10 C9 111.3(7) . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10B 109.4 . . ? C9 C10 H10B 109.4 . . ? H10A C10 H10B 108 . . ? C10 C11 C12 111.6(6) . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11B 109.3 . . ? C12 C11 H11B 109.3 . . ? H11A C11 H11B 108 . . ? C11 C12 C7 111.9(6) . . ? C11 C12 H12A 109.2 . . ? C7 C12 H12A 109.2 . . ? C11 C12 H12B 109.2 . . ? C7 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? N2 C13 N1 125.3(6) . . ? N2 C13 P1 131.3(5) . . ? N1 C13 P1 103.3(4) . . ? N1 C14 C15 109.0(5) . . ? N1 C14 C16 110.6(6) . . ? C15 C14 C16 111.3(6) . . ? N1 C14 H14 108.6 . . ? C15 C14 H14 108.6 . . ? C16 C14 H14 108.6 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N2 C17 C19 109.8(6) . . ? N2 C17 C18 110.0(6) . . ? C19 C17 C18 109.3(6) . . ? N2 C17 H17 109.2 . . ? C19 C17 H17 109.2 . . ? C18 C17 H17 109.2 . . ? 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 . . ? C25 C20 C21 107.5(7) . . ? C25 C20 P2 111.1(4) . . ? C21 C20 P2 111.9(6) . . ? C25 C20 H20 108.7 . . ? C21 C20 H20 108.7 . . ? P2 C20 H20 108.7 . . ? C20 C21 C22 111.8(8) . . ? C20 C21 H21A 109.3 . . ? C22 C21 H21A 109.3 . . ? C20 C21 H21B 109.3 . . ? C22 C21 H21B 109.3 . . ? H21A C21 H21B 107.9 . . ? C23 C22 C21 112.8(8) . . ? C23 C22 H22A 109 . . ? C21 C22 H22A 109 . . ? C23 C22 H22B 109 . . ? C21 C22 H22B 109 . . ? H22A C22 H22B 107.8 . . ? C22 C23 C24 110.0(9) . . ? C22 C23 H23A 109.7 . . ? C24 C23 H23A 109.7 . . ? C22 C23 H23B 109.7 . . ? C24 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C23 C24 C25 111.3(8) . . ? C23 C24 H24A 109.4 . . ? C25 C24 H24A 109.4 . . ? C23 C24 H24B 109.4 . . ? C25 C24 H24B 109.4 . . ? H24A C24 H24B 108 . . ? C20 C25 C24 112.4(7) . . ? C20 C25 H25A 109.1 . . ? C24 C25 H25A 109.1 . . ? C20 C25 H25B 109.1 . . ? C24 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C31 C26 C27 109.1(6) . . ? C31 C26 P2 111.9(5) . . ? C27 C26 P2 111.9(6) . . ? C31 C26 H26 107.9 . . ? C27 C26 H26 107.9 . . ? P2 C26 H26 107.9 . . ? C28 C27 C26 112.7(6) . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27A 109.1 . . ? C28 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C29 C28 C27 110.8(9) . . ? C29 C28 H28A 109.5 . . ? C27 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C30 C29 C28 111.3(7) . . ? C30 C29 H29A 109.4 . . ? C28 C29 H29A 109.4 . . ? C30 C29 H29B 109.4 . . ? C28 C29 H29B 109.4 . . ? H29A C29 H29B 108 . . ? C29 C30 C31 111.3(8) . . ? C29 C30 H30A 109.4 . . ? C31 C30 H30A 109.4 . . ? C29 C30 H30B 109.4 . . ? C31 C30 H30B 109.4 . . ? H30A C30 H30B 108 . . ? C30 C31 C26 112.8(8) . . ? C30 C31 H31A 109 . . ? C26 C31 H31A 109 . . ? C30 C31 H31B 109 . . ? C26 C31 H31B 109 . . ? H31A C31 H31B 107.8 . . ? N3 C32 N4 125.0(6) . . ? N3 C32 P2 131.6(5) . . ? N4 C32 P2 103.4(5) . . ? N3 C33 C35 109.3(5) . . ? N3 C33 C34 110.3(5) . . ? C35 C33 C34 110.0(6) . . ? N3 C33 H33 109.1 . . ? C35 C33 H33 109.1 . . ? C34 C33 H33 109.1 . . ? 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 . . ? N4 C36 C37 109.6(6) . . ? N4 C36 C38 112.2(6) . . ? C37 C36 C38 109.9(6) . . ? N4 C36 H36 108.3 . . ? C37 C36 H36 108.3 . . ? C38 C36 H36 108.3 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C44 109.2(6) . . ? C40 C39 P3 109.5(4) . . ? C44 C39 P3 112.6(5) . . ? C40 C39 H39 108.5 . . ? C44 C39 H39 108.5 . . ? P3 C39 H39 108.5 . . ? C39 C40 C41 111.8(6) . . ? C39 C40 H40A 109.3 . . ? C41 C40 H40A 109.3 . . ? C39 C40 H40B 109.3 . . ? C41 C40 H40B 109.3 . . ? H40A C40 H40B 107.9 . . ? C42 C41 C40 111.5(7) . . ? C42 C41 H41A 109.3 . . ? C40 C41 H41A 109.3 . . ? C42 C41 H41B 109.3 . . ? C40 C41 H41B 109.3 . . ? H41A C41 H41B 108 . . ? C41 C42 C43 111.9(8) . . ? C41 C42 H42A 109.2 . . ? C43 C42 H42A 109.2 . . ? C41 C42 H42B 109.2 . . ? C43 C42 H42B 109.2 . . ? H42A C42 H42B 107.9 . . ? C44 C43 C42 112.1(6) . . ? C44 C43 H43A 109.2 . . ? C42 C43 H43A 109.2 . . ? C44 C43 H43B 109.2 . . ? C42 C43 H43B 109.2 . . ? H43A C43 H43B 107.9 . . ? C43 C44 C39 111.7(6) . . ? C43 C44 H44A 109.3 . . ? C39 C44 H44A 109.3 . . ? C43 C44 H44B 109.3 . . ? C39 C44 H44B 109.3 . . ? H44A C44 H44B 107.9 . . ? C50 C45 C46 108.3(6) . . ? C50 C45 P3 112.8(4) . . ? C46 C45 P3 110.5(5) . . ? C50 C45 H45 108.4 . . ? C46 C45 H45 108.4 . . ? P3 C45 H45 108.4 . . ? C47 C46 C45 112.7(7) . . ? C47 C46 H46A 109.1 . . ? C45 C46 H46A 109.1 . . ? C47 C46 H46B 109.1 . . ? C45 C46 H46B 109.1 . . ? H46A C46 H46B 107.8 . . ? C48 C47 C46 111.3(7) . . ? C48 C47 H47A 109.4 . . ? C46 C47 H47A 109.4 . . ? C48 C47 H47B 109.4 . . ? C46 C47 H47B 109.4 . . ? H47A C47 H47B 108 . . ? C47 C48 C49 111.6(7) . . ? C47 C48 H48A 109.3 . . ? C49 C48 H48A 109.3 . . ? C47 C48 H48B 109.3 . . ? C49 C48 H48B 109.3 . . ? H48A C48 H48B 108 . . ? C48 C49 C50 110.3(7) . . ? C48 C49 H49A 109.6 . . ? C50 C49 H49A 109.6 . . ? C48 C49 H49B 109.6 . . ? C50 C49 H49B 109.6 . . ? H49A C49 H49B 108.1 . . ? C45 C50 C49 112.0(6) . . ? C45 C50 H50A 109.2 . . ? C49 C50 H50A 109.2 . . ? C45 C50 H50B 109.2 . . ? C49 C50 H50B 109.2 . . ? H50A C50 H50B 107.9 . . ? N5 C51 N6 125.6(5) . . ? N5 C51 P3 131.2(5) . . ? N6 C51 P3 103.2(5) . . ? N5 C52 C54 111.4(6) . . ? N5 C52 C53 109.5(5) . . ? C54 C52 C53 110.7(6) . . ? N5 C52 H52 108.4 . . ? C54 C52 H52 108.4 . . ? C53 C52 H52 108.4 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N6 C55 C57 109.9(5) . . ? N6 C55 C56 109.1(6) . . ? C57 C55 C56 111.3(6) . . ? N6 C55 H55 108.8 . . ? C57 C55 H55 108.8 . . ? C56 C55 H55 108.8 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N1B Li1B N4B 143.5(7) . . ? N1B Li1B P1B 67.0(4) . . ? N4B Li1B P1B 143.4(6) . . ? N5B Li2B N3B 145.2(7) . . ? N5B Li2B P2B 142.6(6) . . ? N3B Li2B P2B 67.3(4) . . ? N6B Li3B N2B 142.4(6) . 2_666 ? N6B Li3B P3B 68.2(3) . . ? N2B Li3B P3B 147.9(6) 2_666 . ? C7B P1B C1B 105.9(3) . . ? C7B P1B C13B 108.4(3) . . ? C1B P1B C13B 102.6(3) . . ? C7B P1B Li1B 127.7(3) . . ? C1B P1B Li1B 124.9(3) . . ? C13B P1B Li1B 74.5(3) . . ? C26B P2B C20B 106.6(3) . . ? C26B P2B C32B 106.1(3) . . ? C20B P2B C32B 104.9(3) . . ? C26B P2B Li2B 127.1(4) . . ? C20B P2B Li2B 124.5(3) . . ? C32B P2B Li2B 75.4(3) . . ? C45B P3B C39B 105.3(3) . . ? C45B P3B C51B 107.0(3) . . ? C39B P3B C51B 102.9(3) . . ? C45B P3B Li3B 126.1(3) . . ? C39B P3B Li3B 127.3(3) . . ? C51B P3B Li3B 74.5(3) . . ? C13B N1B C14B 118.2(5) . . ? C13B N1B Li1B 113.2(5) . . ? C14B N1B Li1B 128.6(6) . . ? C13B N2B C17B 121.4(5) . . ? C13B N2B Li3B 127.1(6) . 2_666 ? C17B N2B Li3B 111.2(5) . 2_666 ? C32B N3B C33B 117.8(6) . . ? C32B N3B Li2B 113.9(5) . . ? C33B N3B Li2B 128.3(5) . . ? C32B N4B C36B 121.3(5) . . ? C32B N4B Li1B 127.7(5) . . ? C36B N4B Li1B 110.2(5) . . ? C51B N5B C52B 121.3(5) . . ? C51B N5B Li2B 126.2(5) . . ? C52B N5B Li2B 111.7(5) . . ? C51B N6B C55B 117.1(5) . . ? C51B N6B Li3B 114.0(5) . . ? C55B N6B Li3B 128.8(5) . . ? C6B C1B C2B 108.6(6) . . ? C6B C1B P1B 110.5(5) . . ? C2B C1B P1B 112.6(5) . . ? C6B C1B H1B 108.3 . . ? C2B C1B H1B 108.3 . . ? P1B C1B H1B 108.3 . . ? C3B C2B C1B 112.5(7) . . ? C3B C2B H2B1 109.1 . . ? C1B C2B H2B1 109.1 . . ? C3B C2B H2B2 109.1 . . ? C1B C2B H2B2 109.1 . . ? H2B1 C2B H2B2 107.8 . . ? C2B C3B C4B 111.6(8) . . ? C2B C3B H3B1 109.3 . . ? C4B C3B H3B1 109.3 . . ? C2B C3B H3B2 109.3 . . ? C4B C3B H3B2 109.3 . . ? H3B1 C3B H3B2 108 . . ? C5B C4B C3B 110.8(7) . . ? C5B C4B H4B1 109.5 . . ? C3B C4B H4B1 109.5 . . ? C5B C4B H4B2 109.5 . . ? C3B C4B H4B2 109.5 . . ? H4B1 C4B H4B2 108.1 . . ? C6B C5B C4B 110.7(7) . . ? C6B C5B H5B1 109.5 . . ? C4B C5B H5B1 109.5 . . ? C6B C5B H5B2 109.5 . . ? C4B C5B H5B2 109.5 . . ? H5B1 C5B H5B2 108.1 . . ? C5B C6B C1B 112.8(7) . . ? C5B C6B H6B1 109 . . ? C1B C6B H6B1 109 . . ? C5B C6B H6B2 109 . . ? C1B C6B H6B2 109 . . ? H6B1 C6B H6B2 107.8 . . ? C8B C7B C12B 106.9(6) . . ? C8B C7B P1B 111.2(5) . . ? C12B C7B P1B 111.6(6) . . ? C8B C7B H7B 109 . . ? C12B C7B H7B 109 . . ? P1B C7B H7B 109 . . ? C7B C8B C9B 112.5(8) . . ? C7B C8B H8B1 109.1 . . ? C9B C8B H8B1 109.1 . . ? C7B C8B H8B2 109.1 . . ? C9B C8B H8B2 109.1 . . ? H8B1 C8B H8B2 107.8 . . ? C10B C9B C8B 111.0(8) . . ? C10B C9B H9B1 109.4 . . ? C8B C9B H9B1 109.4 . . ? C10B C9B H9B2 109.4 . . ? C8B C9B H9B2 109.4 . . ? H9B1 C9B H9B2 108 . . ? C9B C10B C11B 109.7(9) . . ? C9B C10B H10C 109.7 . . ? C11B C10B H10C 109.7 . . ? C9B C10B H10D 109.7 . . ? C11B C10B H10D 109.7 . . ? H10C C10B H10D 108.2 . . ? C10B C11B C12B 109.9(10) . . ? C10B C11B H11C 109.7 . . ? C12B C11B H11C 109.7 . . ? C10B C11B H11D 109.7 . . ? C12B C11B H11D 109.7 . . ? H11C C11B H11D 108.2 . . ? C7B C12B C11B 111.0(10) . . ? C7B C12B H12C 109.4 . . ? C11B C12B H12C 109.4 . . ? C7B C12B H12D 109.4 . . ? C11B C12B H12D 109.4 . . ? H12C C12B H12D 108 . . ? N1B C13B N2B 125.7(6) . . ? N1B C13B P1B 104.2(4) . . ? N2B C13B P1B 130.1(5) . . ? N1B C14B C16B 110.6(5) . . ? N1B C14B C15B 109.6(6) . . ? C16B C14B C15B 110.5(6) . . ? N1B C14B H14B 108.7 . . ? C16B C14B H14B 108.7 . . ? C15B C14B H14B 108.7 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C14B C16B H16D 109.5 . . ? C14B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C14B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? N2B C17B C18B 109.1(6) . . ? N2B C17B C19B 109.0(6) . . ? C18B C17B C19B 110.5(5) . . ? N2B C17B H17B 109.4 . . ? C18B C17B H17B 109.4 . . ? C19B C17B H17B 109.4 . . ? C17B C18B H18D 109.5 . . ? C17B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C17B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C17B C19B H19D 109.5 . . ? C17B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C17B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? C21B C20B C25B 108.7(6) . . ? C21B C20B P2B 111.9(6) . . ? C25B C20B P2B 109.4(4) . . ? C21B C20B H20B 109 . . ? C25B C20B H20B 109 . . ? P2B C20B H20B 109 . . ? C20B C21B C22B 112.7(8) . . ? C20B C21B H21C 109 . . ? C22B C21B H21C 109 . . ? C20B C21B H21D 109 . . ? C22B C21B H21D 109 . . ? H21C C21B H21D 107.8 . . ? C23B C22B C21B 112.3(6) . . ? C23B C22B H22C 109.1 . . ? C21B C22B H22C 109.1 . . ? C23B C22B H22D 109.1 . . ? C21B C22B H22D 109.1 . . ? H22C C22B H22D 107.9 . . ? C22B C23B C24B 112.1(7) . . ? C22B C23B H23C 109.2 . . ? C24B C23B H23C 109.2 . . ? C22B C23B H23D 109.2 . . ? C24B C23B H23D 109.2 . . ? H23C C23B H23D 107.9 . . ? C23B C24B C25B 111.3(8) . . ? C23B C24B H24C 109.4 . . ? C25B C24B H24C 109.4 . . ? C23B C24B H24D 109.4 . . ? C25B C24B H24D 109.4 . . ? H24C C24B H24D 108 . . ? C24B C25B C20B 113.0(7) . . ? C24B C25B H25C 109 . . ? C20B C25B H25C 109 . . ? C24B C25B H25D 109 . . ? C20B C25B H25D 109 . . ? H25C C25B H25D 107.8 . . ? C27B C26B C31B 108.1(6) . . ? C27B C26B P2B 109.3(5) . . ? C31B C26B P2B 110.9(5) . . ? C27B C26B H26B 109.5 . . ? C31B C26B H26B 109.5 . . ? P2B C26B H26B 109.5 . . ? C26B C27B C28B 111.3(7) . . ? C26B C27B H27C 109.4 . . ? C28B C27B H27C 109.4 . . ? C26B C27B H27D 109.4 . . ? C28B C27B H27D 109.4 . . ? H27C C27B H27D 108 . . ? C29B C28B C27B 111.1(8) . . ? C29B C28B H28C 109.4 . . ? C27B C28B H28C 109.4 . . ? C29B C28B H28D 109.4 . . ? C27B C28B H28D 109.4 . . ? H28C C28B H28D 108 . . ? C28B C29B C30B 111.5(8) . . ? C28B C29B H29C 109.3 . . ? C30B C29B H29C 109.3 . . ? C28B C29B H29D 109.3 . . ? C30B C29B H29D 109.3 . . ? H29C C29B H29D 108 . . ? C29B C30B C31B 111.8(7) . . ? C29B C30B H30C 109.2 . . ? C31B C30B H30C 109.2 . . ? C29B C30B H30D 109.2 . . ? C31B C30B H30D 109.2 . . ? H30C C30B H30D 107.9 . . ? C30B C31B C26B 112.1(7) . . ? C30B C31B H31C 109.2 . . ? C26B C31B H31C 109.2 . . ? C30B C31B H31D 109.2 . . ? C26B C31B H31D 109.2 . . ? H31C C31B H31D 107.9 . . ? N4B C32B N3B 126.7(6) . . ? N4B C32B P2B 129.9(5) . . ? N3B C32B P2B 103.3(5) . . ? N3B C33B C35B 110.9(6) . . ? N3B C33B C34B 108.5(6) . . ? C35B C33B C34B 111.3(6) . . ? N3B C33B H33B 108.7 . . ? C35B C33B H33B 108.7 . . ? C34B C33B H33B 108.7 . . ? C33B C34B H34D 109.5 . . ? C33B C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? C33B C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 109.5 . . ? C33B C35B H35D 109.5 . . ? C33B C35B H35E 109.5 . . ? H35D C35B H35E 109.5 . . ? C33B C35B H35F 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? N4B C36B C38B 110.3(5) . . ? N4B C36B C37B 109.5(5) . . ? C38B C36B C37B 110.0(6) . . ? N4B C36B H36B 109 . . ? C38B C36B H36B 109 . . ? C37B C36B H36B 109 . . ? C36B C37B H37D 109.5 . . ? C36B C37B H37E 109.5 . . ? H37D C37B H37E 109.5 . . ? C36B C37B H37F 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.5 . . ? C36B C38B H38D 109.5 . . ? C36B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C36B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C44B C39B C40B 109.6(6) . . ? C44B C39B P3B 109.3(4) . . ? C40B C39B P3B 113.2(5) . . ? C44B C39B H39B 108.2 . . ? C40B C39B H39B 108.2 . . ? P3B C39B H39B 108.2 . . ? C39B C40B C41B 111.0(6) . . ? C39B C40B H40C 109.4 . . ? C41B C40B H40C 109.4 . . ? C39B C40B H40D 109.4 . . ? C41B C40B H40D 109.4 . . ? H40C C40B H40D 108 . . ? C42B C41B C40B 112.4(6) . . ? C42B C41B H41C 109.1 . . ? C40B C41B H41C 109.1 . . ? C42B C41B H41D 109.1 . . ? C40B C41B H41D 109.1 . . ? H41C C41B H41D 107.9 . . ? C43B C42B C41B 111.2(7) . . ? C43B C42B H42C 109.4 . . ? C41B C42B H42C 109.4 . . ? C43B C42B H42D 109.4 . . ? C41B C42B H42D 109.4 . . ? H42C C42B H42D 108 . . ? C42B C43B C44B 111.9(7) . . ? C42B C43B H43C 109.2 . . ? C44B C43B H43C 109.2 . . ? C42B C43B H43D 109.2 . . ? C44B C43B H43D 109.2 . . ? H43C C43B H43D 107.9 . . ? C43B C44B C39B 111.6(6) . . ? C43B C44B H44C 109.3 . . ? C39B C44B H44C 109.3 . . ? C43B C44B H44D 109.3 . . ? C39B C44B H44D 109.3 . . ? H44C C44B H44D 108 . . ? C50B C45B C46B 108.8(5) . . ? C50B C45B P3B 111.8(4) . . ? C46B C45B P3B 111.2(5) . . ? C50B C45B H45B 108.3 . . ? C46B C45B H45B 108.3 . . ? P3B C45B H45B 108.3 . . ? C45B C46B C47B 111.1(7) . . ? C45B C46B H46C 109.4 . . ? C47B C46B H46C 109.4 . . ? C45B C46B H46D 109.4 . . ? C47B C46B H46D 109.4 . . ? H46C C46B H46D 108 . . ? C48B C47B C46B 111.2(7) . . ? C48B C47B H47C 109.4 . . ? C46B C47B H47C 109.4 . . ? C48B C47B H47D 109.4 . . ? C46B C47B H47D 109.4 . . ? H47C C47B H47D 108 . . ? C47B C48B C49B 110.3(7) . . ? C47B C48B H48C 109.6 . . ? C49B C48B H48C 109.6 . . ? C47B C48B H48D 109.6 . . ? C49B C48B H48D 109.6 . . ? H48C C48B H48D 108.1 . . ? C50B C49B C48B 112.0(8) . . ? C50B C49B H49C 109.2 . . ? C48B C49B H49C 109.2 . . ? C50B C49B H49D 109.2 . . ? C48B C49B H49D 109.2 . . ? H49C C49B H49D 107.9 . . ? C49B C50B C45B 110.7(6) . . ? C49B C50B H50C 109.5 . . ? C45B C50B H50C 109.5 . . ? C49B C50B H50D 109.5 . . ? C45B C50B H50D 109.5 . . ? H50C C50B H50D 108.1 . . ? N5B C51B N6B 127.0(6) . . ? N5B C51B P3B 130.2(5) . . ? N6B C51B P3B 102.8(5) . . ? N5B C52B C54B 109.5(6) . . ? N5B C52B C53B 110.0(6) . . ? C54B C52B C53B 110.3(6) . . ? N5B C52B H52B 109 . . ? C54B C52B H52B 109 . . ? C53B C52B H52B 109 . . ? C52B C53B H53D 109.5 . . ? C52B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C52B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C52B C54B H54D 109.5 . . ? C52B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C52B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? N6B C55B C57B 108.9(5) . . ? N6B C55B C56B 110.0(6) . . ? C57B C55B C56B 111.4(6) . . ? N6B C55B H55B 108.8 . . ? C57B C55B H55B 108.8 . . ? C56B C55B H55B 108.8 . . ? C55B C56B H56D 109.5 . . ? C55B C56B H56E 109.5 . . ? H56D C56B H56E 109.5 . . ? C55B C56B H56F 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? C55B C57B H57D 109.5 . . ? C55B C57B H57E 109.5 . . ? H57D C57B H57E 109.5 . . ? C55B C57B H57F 109.5 . . ? H57D C57B H57F 109.5 . . ? H57E C57B H57F 109.5 . . ? C7S C1S C8S 179.5(14) . . ? C7S C1S C9S 60.6(7) . . ? C8S C1S C9S 118.9(10) . . ? C7S C1S C6S 120.3(10) . . ? C8S C1S C6S 60.1(7) . . ? C9S C1S C6S 176(4) . . ? C7S C1S C10S 61.2(7) . . ? C8S C1S C10S 119.2(11) . . ? C9S C1S C10S 121.7(10) . . ? C6S C1S C10S 59.1(7) . . ? C7S C1S C2S 119.5(10) . . ? C8S C1S C2S 60.1(6) . . ? C9S C1S C2S 58.9(7) . . ? C6S C1S C2S 120.1(9) . . ? C10S C1S C2S 179(3) . . ? C3S C2S C9S 175.9(18) . . ? C3S C2S C8S 60.3(7) . . ? C9S C2S C8S 117.5(9) . . ? C3S C2S C1S 117.9(10) . . ? C9S C2S C1S 59.6(7) . . ? C8S C2S C1S 58.0(6) . . ? C2S C3S C4S 119.1(11) . . ? C2S C3S C8S 60.5(7) . . ? C4S C3S C8S 58.7(7) . . ? C8S C4S C5S 61.9(8) . . ? C8S C4S C3S 61.1(7) . . ? C5S C4S C3S 122.9(11) . . ? C6S C5S C4S 119.2(12) . . ? C6S C5S C8S 60.4(7) . . ? C4S C5S C8S 58.8(8) . . ? C5S C6S C8S 61.4(7) . . ? C5S C6S C10S 178(2) . . ? C8S C6S C10S 119.7(11) . . ? C5S C6S C1S 120.0(10) . . ? C8S C6S C1S 58.6(7) . . ? C10S C6S C1S 61.1(8) . . ? C1S C7S C9S 61.3(7) . . ? C1S C7S C10S 61.8(7) . . ? C9S C7S C10S 122.9(10) . . ? C4S C8S C1S 177(2) . . ? C4S C8S C6S 117.5(9) . . ? C1S C8S C6S 61.2(9) . . ? C4S C8S C3S 60.2(7) . . ? C1S C8S C3S 120.8(10) . . ? C6S C8S C3S 175.5(18) . . ? C4S C8S C2S 119.3(9) . . ? C1S C8S C2S 62.0(7) . . ? C6S C8S C2S 123.2(10) . . ? C3S C8S C2S 59.2(7) . . ? C4S C8S C5S 59.3(7) . . ? C1S C8S C5S 119.5(11) . . ? C6S C8S C5S 58.2(7) . . ? C3S C8S C5S 119.5(10) . . ? C2S C8S C5S 178.3(16) . . ? C2S C9S C7S 119.6(11) . . ? C2S C9S C1S 61.5(7) . . ? C7S C9S C1S 58.1(7) . . ? C6S C10S C7S 116.8(11) . . ? C6S C10S C1S 59.8(10) . . ? C7S C10S C1S 57.0(7) . . ? C17S C11S C12S 120.9(14) . . ? C17S C11S C16S 119.1(14) . . ? C12S C11S C16S 120 . . ? C13S C12S C11S 120 . . ? C13S C12S H12S 120 . . ? C11S C12S H12S 120 . . ? C14S C13S C12S 120 . . ? C14S C13S H13S 120 . . ? C12S C13S H13S 120 . . ? C15S C14S C13S 120 . . ? C15S C14S H14S 120 . . ? C13S C14S H14S 120 . . ? C14S C15S C16S 120 . . ? C14S C15S H15S 120 . . ? C16S C15S H15S 120 . . ? C15S C16S C11S 120 . . ? C15S C16S H16S 120 . . ? C11S C16S H16S 120 . . ? C11S C17S H17A 109.5 . . ? C11S C17S H17C 109.5 . . ? H17A C17S H17C 109.5 . . ? C11S C17S H17D 109.5 . . ? H17A C17S H17D 109.5 . . ? H17C C17S H17D 109.5 . . ? C11S C17S H17E 109.5 . . ? H17A C17S H17E 141.1 . . ? H17C C17S H17E 56.3 . . ? H17D C17S H17E 56.3 . . ? C11S C17S H17F 109.5 . . ? H17A C17S H17F 56.3 . . ? H17C C17S H17F 141.1 . . ? H17D C17S H17F 56.3 . . ? H17E C17S H17F 109.5 . . ? C11S C17S H17G 109.5 . . ? H17A C17S H17G 56.3 . . ? H17C C17S H17G 56.3 . . ? H17D C17S H17G 141.1 . . ? H17E C17S H17G 109.5 . . ? H17F C17S H17G 109.5 . . ? C19S C18S C26S 62.7(7) . . ? C19S C18S C23S 116.1(9) . . ? C26S C18S C23S 175(3) . . ? C19S C18S C27S 177(2) . . ? C26S C18S C27S 118.9(10) . . ? C23S C18S C27S 62.0(7) . . ? C19S C18S C25S 58.6(7) . . ? C26S C18S C25S 120.7(10) . . ? C23S C18S C25S 59.1(7) . . ? C27S C18S C25S 120.1(10) . . ? C19S C18S C24S 122.0(9) . . ? C26S C18S C24S 59.6(7) . . ? C23S C18S C24S 120.9(9) . . ? C27S C18S C24S 59.4(7) . . ? C25S C18S C24S 177(3) . . ? C18S C19S C25S 63.8(7) . . ? C18S C19S C20S 125.0(9) . . ? C25S C19S C20S 61.3(7) . . ? C18S C19S C26S 59.2(7) . . ? C25S C19S C26S 122.4(11) . . ? C20S C19S C26S 175.0(15) . . ? C21S C20S C19S 117.6(10) . . ? C21S C20S C25S 60.7(7) . . ? C19S C20S C25S 58.1(7) . . ? C22S C21S C20S 119.2(10) . . ? C22S C21S C25S 59.3(7) . . ? C20S C21S C25S 60.1(7) . . ? C21S C22S C25S 61.6(8) . . ? C21S C22S C23S 119.1(12) . . ? C25S C22S C23S 59.1(8) . . ? C18S C23S C25S 62.7(7) . . ? C18S C23S C27S 59.2(7) . . ? C25S C23S C27S 120.9(12) . . ? C18S C23S C22S 121.8(10) . . ? C25S C23S C22S 59.3(7) . . ? C27S C23S C22S 174(3) . . ? C26S C24S C27S 115.3(11) . . ? C26S C24S C18S 57.3(7) . . ? C27S C24S C18S 58.0(7) . . ? C19S C25S C23S 114.4(14) . . ? C19S C25S C22S 164(4) . . ? C23S C25S C22S 61.7(8) . . ? C19S C25S C20S 60.5(7) . . ? C23S C25S C20S 163(4) . . ? C22S C25S C20S 118.1(13) . . ? C19S C25S C21S 118.5(14) . . ? C23S C25S C21S 119.2(15) . . ? C22S C25S C21S 59.1(8) . . ? C20S C25S C21S 59.2(7) . . ? C19S C25S C18S 57.6(7) . . ? C23S C25S C18S 58.3(7) . . ? C22S C25S C18S 119.8(12) . . ? C20S C25S C18S 118.0(12) . . ? C21S C25S C18S 164(4) . . ? C18S C26S C24S 63.1(8) . . ? C18S C26S C19S 58.2(7) . . ? C24S C26S C19S 121.0(12) . . ? C18S C27S C24S 62.6(8) . . ? C18S C27S C23S 58.7(8) . . ? C24S C27S C23S 120.8(12) . . ? C34S C28S C29S 111.0(12) . . ? C34S C28S C33S 129.0(12) . . ? C29S C28S C33S 120 . . ? C30S C29S C28S 120 . . ? C30S C29S H29S 120 . . ? C28S C29S H29S 120 . . ? C29S C30S C31S 120 . . ? C29S C30S H30S 120 . . ? C31S C30S H30S 120 . . ? C32S C31S C30S 120 . . ? C32S C31S H31S 120 . . ? C30S C31S H31S 120 . . ? C31S C32S C33S 120 . . ? C31S C32S H32S 120 . . ? C33S C32S H32S 120 . . ? C32S C33S C28S 120 . . ? C32S C33S H33S 120 . . ? C28S C33S H33S 120 . . ? C28S C34S H34G 109.5 . . ? C28S C34S H34H 109.5 . . ? H34G C34S H34H 109.5 . . ? C28S C34S H34I 109.5 . . ? H34G C34S H34I 109.5 . . ? H34H C34S H34I 109.5 . . ? C28S C34S H34J 109.5 . . ? H34G C34S H34J 141.1 . . ? H34H C34S H34J 56.3 . . ? H34I C34S H34J 56.3 . . ? C28S C34S H34K 109.5 . . ? H34G C34S H34K 56.3 . . ? H34H C34S H34K 141.1 . . ? H34I C34S H34K 56.3 . . ? H34J C34S H34K 109.5 . . ? C28S C34S H34L 109.5 . . ? H34G C34S H34L 56.3 . . ? H34H C34S H34L 56.3 . . ? H34I C34S H34L 141.1 . . ? H34J C34S H34L 109.5 . . ? H34K C34S H34L 109.5 . . ? #===END data_(2)-nov805 _database_code_depnum_ccdc_archive 'CCDC 296235' _audit_creation_date 2005-11-08T14:27:41-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C38 H72 Co1 N4 P2' _chemical_formula_sum 'C38 H72 Co N4 P2' _chemical_formula_weight 705.87 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.9830(3) _cell_length_b 10.8349(3) _cell_length_c 16.3276(4) _cell_angle_alpha 90 _cell_angle_beta 108.076(2) _cell_angle_gamma 90 _cell_volume 2015.26(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 12895 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 26.022 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.163 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 770 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.8521 _exptl_absorpt_correction_T_max 0.912 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.446944E-1 _diffrn_orient_matrix_ub_12 0.7662E-3 _diffrn_orient_matrix_ub_13 -0.628884E-1 _diffrn_orient_matrix_ub_21 -0.755024E-1 _diffrn_orient_matrix_ub_22 -0.38677E-2 _diffrn_orient_matrix_ub_23 0.139454E-1 _diffrn_orient_matrix_ub_31 -0.27955E-2 _diffrn_orient_matrix_ub_32 0.922101E-1 _diffrn_orient_matrix_ub_33 0.11075E-2 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_unetI/netI 0.0359 _diffrn_reflns_number 27036 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.58 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 3944 _reflns_number_gt 3215 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0308P)^2^+1.1586P] 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_number_reflns 3944 _refine_ls_number_parameters 205 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_ref 0.0798 _refine_ls_wR_factor_gt 0.0738 _refine_ls_goodness_of_fit_ref 1.03 _refine_ls_restrained_S_all 1.03 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.31 _refine_diff_density_min -0.288 _refine_diff_density_rms 0.05 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Co Co 0.5 0.5 0.5 0.01604(10) Uani 1 2 d S . . P P 0.67951(4) 0.57823(4) 0.53229(3) 0.01674(12) Uani 1 1 d . . . N1 N 0.57759(13) 0.46252(13) 0.61569(9) 0.0187(3) Uani 1 1 d . . . N2 N 0.76139(13) 0.51936(14) 0.71589(9) 0.0221(3) Uani 1 1 d . . . C1 C 0.72042(16) 0.74363(16) 0.54370(11) 0.0204(4) Uani 1 1 d . . . H1 H 0.7958 0.7502 0.592 0.025 Uiso 1 1 calc R . . C2 C 0.74077(18) 0.80262(17) 0.46463(12) 0.0259(4) Uani 1 1 d . . . H2A H 0.6677 0.7982 0.4153 0.031 Uiso 1 1 calc R . . H2B H 0.8026 0.7565 0.4491 0.031 Uiso 1 1 calc R . . C3 C 0.77811(18) 0.93771(17) 0.48256(13) 0.0304(5) Uani 1 1 d . . . H3A H 0.8552 0.9415 0.5279 0.036 Uiso 1 1 calc R . . H3B H 0.7868 0.9755 0.4297 0.036 Uiso 1 1 calc R . . C4 C 0.6886(2) 1.01012(18) 0.51136(15) 0.0386(5) Uani 1 1 d . . . H4A H 0.6144 1.0153 0.4631 0.046 Uiso 1 1 calc R . . H4B H 0.7179 1.0952 0.5265 0.046 Uiso 1 1 calc R . . C5 C 0.6647(2) 0.95079(18) 0.58852(15) 0.0371(5) Uani 1 1 d . . . H5A H 0.6018 0.9971 0.6026 0.044 Uiso 1 1 calc R . . H5B H 0.7364 0.9553 0.639 0.044 Uiso 1 1 calc R . . C6 C 0.62755(18) 0.81593(17) 0.57077(14) 0.0292(5) Uani 1 1 d . . . H6A H 0.5514 0.8116 0.5244 0.035 Uiso 1 1 calc R . . H6B H 0.6174 0.7784 0.6233 0.035 Uiso 1 1 calc R . . C7 C 0.79362(15) 0.49684(16) 0.49753(11) 0.0188(4) Uani 1 1 d . . . H7 H 0.8684 0.5449 0.518 0.023 Uiso 1 1 calc R . . C8 C 0.75704(17) 0.48782(17) 0.39877(12) 0.0246(4) Uani 1 1 d . . . H8A H 0.6809 0.4442 0.3775 0.03 Uiso 1 1 calc R . . H8B H 0.7464 0.572 0.3739 0.03 Uiso 1 1 calc R . . C9 C 0.84851(18) 0.41921(19) 0.36853(13) 0.0319(5) Uani 1 1 d . . . H9A H 0.82 0.4115 0.305 0.038 Uiso 1 1 calc R . . H9B H 0.9223 0.4675 0.3844 0.038 Uiso 1 1 calc R . . C10 C 0.8732(2) 0.29134(19) 0.40849(14) 0.0368(5) Uani 1 1 d . . . H10A H 0.9378 0.2527 0.3918 0.044 Uiso 1 1 calc R . . H10B H 0.8024 0.2391 0.386 0.044 Uiso 1 1 calc R . . C11 C 0.90684(18) 0.29726(18) 0.50637(13) 0.0310(5) Uani 1 1 d . . . H11A H 0.9838 0.339 0.5293 0.037 Uiso 1 1 calc R . . H11B H 0.9152 0.2123 0.5298 0.037 Uiso 1 1 calc R . . C12 C 0.81577(17) 0.36649(16) 0.53634(12) 0.0256(4) Uani 1 1 d . . . H12A H 0.8434 0.3726 0.6 0.031 Uiso 1 1 calc R . . H12B H 0.7412 0.3196 0.5192 0.031 Uiso 1 1 calc R . . C13 C 0.68608(16) 0.51813(15) 0.64052(11) 0.0181(4) Uani 1 1 d . . . C14 C 0.54429(17) 0.38018(18) 0.67625(11) 0.0260(4) Uani 1 1 d . . . H14 H 0.4623 0.352 0.6463 0.031 Uiso 1 1 calc R . . C15 C 0.54217(19) 0.4434(2) 0.75894(13) 0.0397(5) Uani 1 1 d . . . H15A H 0.4918 0.5166 0.7448 0.06 Uiso 1 1 calc R . . H15B H 0.622 0.4681 0.7923 0.06 Uiso 1 1 calc R . . H15C H 0.5113 0.3862 0.7931 0.06 Uiso 1 1 calc R . . C16 C 0.6208(2) 0.26539(19) 0.69403(15) 0.0432(6) Uani 1 1 d . . . H16A H 0.6198 0.2274 0.6393 0.065 Uiso 1 1 calc R . . H16B H 0.5906 0.2065 0.7275 0.065 Uiso 1 1 calc R . . H16C H 0.7015 0.2882 0.7267 0.065 Uiso 1 1 calc R . . C17 C 0.87425(16) 0.58129(18) 0.73078(12) 0.0257(4) Uani 1 1 d . . . H17 H 0.8889 0.5956 0.6745 0.031 Uiso 1 1 calc R . . C18 C 0.8728(2) 0.7045(2) 0.77543(14) 0.0396(5) Uani 1 1 d . . . H18A H 0.8112 0.7572 0.7383 0.059 Uiso 1 1 calc R . . H18B H 0.9491 0.7451 0.7866 0.059 Uiso 1 1 calc R . . H18C H 0.8571 0.6904 0.8301 0.059 Uiso 1 1 calc R . . C19 C 0.97012(18) 0.4990(2) 0.78752(14) 0.0429(6) Uani 1 1 d . . . H19A H 0.9706 0.42 0.7584 0.064 Uiso 1 1 calc R . . H19B H 0.9551 0.4844 0.8424 0.064 Uiso 1 1 calc R . . H19C H 1.0464 0.5396 0.7984 0.064 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 Co 0.01630(19) 0.01703(17) 0.01504(17) 0.00156(13) 0.00522(14) -0.00072(14) P 0.0168(2) 0.0173(2) 0.0168(2) 0.00057(17) 0.00631(19) -0.00090(18) N1 0.0188(8) 0.0205(7) 0.0174(7) 0.0023(6) 0.0064(6) -0.0029(6) N2 0.0202(8) 0.0272(8) 0.0185(8) 0.0003(6) 0.0052(7) -0.0024(7) C1 0.0202(10) 0.0181(9) 0.0231(9) -0.0003(7) 0.0069(8) -0.0013(7) C2 0.0290(11) 0.0241(10) 0.0263(10) 0.0010(8) 0.0108(9) -0.0031(8) C3 0.0353(12) 0.0237(10) 0.0335(11) 0.0033(8) 0.0127(10) -0.0077(9) C4 0.0455(14) 0.0181(10) 0.0537(14) 0.0006(9) 0.0177(11) -0.0019(9) C5 0.0448(14) 0.0217(10) 0.0516(14) -0.0084(10) 0.0251(12) -0.0012(9) C6 0.0306(11) 0.0225(10) 0.0396(12) -0.0024(9) 0.0184(10) -0.0017(8) C7 0.0159(9) 0.0196(9) 0.0212(9) -0.0029(7) 0.0064(7) -0.0012(7) C8 0.0255(10) 0.0275(10) 0.0218(10) -0.0020(8) 0.0088(8) -0.0002(8) C9 0.0333(12) 0.0390(12) 0.0266(11) -0.0080(9) 0.0138(9) -0.0008(10) C10 0.0395(13) 0.0348(12) 0.0379(12) -0.0125(9) 0.0144(11) 0.0082(10) C11 0.0291(12) 0.0257(10) 0.0369(11) -0.0018(9) 0.0084(10) 0.0065(9) C12 0.0274(11) 0.0228(10) 0.0281(10) 0.0015(8) 0.0108(9) 0.0036(8) C13 0.0204(9) 0.0167(9) 0.0186(9) 0.0005(7) 0.0082(8) 0.0018(7) C14 0.0254(10) 0.0316(10) 0.0196(9) 0.0063(8) 0.0049(8) -0.0086(8) C15 0.0351(13) 0.0629(15) 0.0247(11) 0.0013(10) 0.0146(10) -0.0087(11) C16 0.0578(16) 0.0268(11) 0.0406(13) 0.0118(10) 0.0087(12) -0.0040(11) C17 0.0202(10) 0.0364(11) 0.0195(9) 0.0023(8) 0.0047(8) -0.0042(8) C18 0.0476(14) 0.0413(13) 0.0284(11) -0.0062(9) 0.0095(11) -0.0170(11) C19 0.0238(11) 0.0633(16) 0.0368(12) 0.0112(11) 0.0026(10) 0.0024(11) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Co N1 1.8729(14) 3_666 ? Co N1 1.8729(14) . ? Co P 2.2181(4) . ? Co P 2.2181(4) 3_666 ? P C1 1.8520(18) . ? P C7 1.8577(17) . ? P C13 1.8619(17) . ? N1 C13 1.375(2) . ? N1 C14 1.476(2) . ? N2 C13 1.281(2) . ? N2 C17 1.461(2) . ? C1 C2 1.526(2) . ? C1 C6 1.534(2) . ? C1 H1 1 . ? C2 C3 1.532(3) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.516(3) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 C5 1.519(3) . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? C5 C6 1.529(3) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? C7 C12 1.537(2) . ? C7 C8 1.537(2) . ? C7 H7 1 . ? C8 C9 1.528(3) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 C10 1.521(3) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 C11 1.523(3) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C11 C12 1.525(3) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C14 C16 1.519(3) . ? C14 C15 1.521(3) . ? C14 H14 1 . ? C15 H15A 0.98 . ? C15 H15B 0.98 . ? C15 H15C 0.98 . ? C16 H16A 0.98 . ? C16 H16B 0.98 . ? C16 H16C 0.98 . ? C17 C19 1.521(3) . ? C17 C18 1.524(3) . ? C17 H17 1 . ? C18 H18A 0.98 . ? C18 H18B 0.98 . ? C18 H18C 0.98 . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? 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 N1 Co N1 180 3_666 . ? N1 Co P 107.35(4) 3_666 . ? N1 Co P 72.65(4) . . ? N1 Co P 72.65(4) 3_666 3_666 ? N1 Co P 107.35(4) . 3_666 ? P Co P 180 . 3_666 ? C1 P C7 107.04(8) . . ? C1 P C13 108.12(8) . . ? C7 P C13 107.79(8) . . ? C1 P Co 126.91(6) . . ? C7 P Co 119.83(6) . . ? C13 P Co 81.04(6) . . ? C13 N1 C14 119.66(14) . . ? C13 N1 Co 109.29(11) . . ? C14 N1 Co 130.85(12) . . ? C13 N2 C17 120.31(15) . . ? C2 C1 C6 110.52(15) . . ? C2 C1 P 115.27(12) . . ? C6 C1 P 109.27(12) . . ? C2 C1 H1 107.1 . . ? C6 C1 H1 107.1 . . ? P C1 H1 107.1 . . ? C1 C2 C3 110.62(15) . . ? C1 C2 H2A 109.5 . . ? C3 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C4 C3 C2 111.16(16) . . ? C4 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? C4 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108 . . ? C3 C4 C5 111.84(17) . . ? C3 C4 H4A 109.2 . . ? C5 C4 H4A 109.2 . . ? C3 C4 H4B 109.2 . . ? C5 C4 H4B 109.2 . . ? H4A C4 H4B 107.9 . . ? C4 C5 C6 111.47(17) . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 108 . . ? C5 C6 C1 110.37(16) . . ? C5 C6 H6A 109.6 . . ? C1 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? C1 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C12 C7 C8 109.30(14) . . ? C12 C7 P 111.08(12) . . ? C8 C7 P 110.69(12) . . ? C12 C7 H7 108.6 . . ? C8 C7 H7 108.6 . . ? P C7 H7 108.6 . . ? C9 C8 C7 111.74(15) . . ? C9 C8 H8A 109.3 . . ? C7 C8 H8A 109.3 . . ? C9 C8 H8B 109.3 . . ? C7 C8 H8B 109.3 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C8 111.60(16) . . ? C10 C9 H9A 109.3 . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C8 C9 H9B 109.3 . . ? H9A C9 H9B 108 . . ? C9 C10 C11 111.38(16) . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108 . . ? C10 C11 C12 111.98(17) . . ? C10 C11 H11A 109.2 . . ? C12 C11 H11A 109.2 . . ? C10 C11 H11B 109.2 . . ? C12 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? C11 C12 C7 111.66(15) . . ? C11 C12 H12A 109.3 . . ? C7 C12 H12A 109.3 . . ? C11 C12 H12B 109.3 . . ? C7 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? N2 C13 N1 127.43(15) . . ? N2 C13 P 135.90(14) . . ? N1 C13 P 96.65(11) . . ? N1 C14 C16 110.50(16) . . ? N1 C14 C15 113.89(16) . . ? C16 C14 C15 111.99(17) . . ? N1 C14 H14 106.7 . . ? C16 C14 H14 106.7 . . ? C15 C14 H14 106.7 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N2 C17 C19 108.51(16) . . ? N2 C17 C18 109.55(16) . . ? C19 C17 C18 109.92(17) . . ? N2 C17 H17 109.6 . . ? C19 C17 H17 109.6 . . ? C18 C17 H17 109.6 . . ? 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 . . ? #===END