# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 898340' #TrackingRef '2.cif' _chemical_formula_sum 'C36 H59 O P' _chemical_formula_moiety 'C36 H59 O P' _chemical_formula_weight 538.84 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,+Z 3 +X,1/2-Y,1/2+Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,-Z 7 -X,1/2+Y,1/2-Z 8 1/2+X,+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 10.7468(19) _cell_length_b 20.780(5) _cell_length_c 29.975(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 6694(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 20857 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.069 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2384.00 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.835 _exptl_absorpt_correction_T_max 0.989 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 39226 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_theta_max 25.40 _diffrn_reflns_theta_full 25.41 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6057 _reflns_number_gt 5365 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1060 _refine_ls_wR_factor_ref 0.2903 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6057 _refine_ls_number_parameters 343 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1520P)^2^+26.9083P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.137 _refine_diff_density_max 2.670 _refine_diff_density_min -1.730 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.23218(10) 0.20927(5) 0.10997(4) 0.0359(4) Uani 1.0 8 d . . . O1 O 0.1266(3) 0.18630(15) 0.13961(11) 0.0401(8) Uani 1.0 8 d . . . C1 C 0.3709(4) 0.16163(17) 0.11894(13) 0.0234(8) Uani 1.0 8 d . . . C2 C 0.4592(4) 0.17217(18) 0.15360(13) 0.0243(8) Uani 1.0 8 d . . . C3 C 0.5794(4) 0.14742(18) 0.14804(13) 0.0241(8) Uani 1.0 8 d . . . C4 C 0.6153(4) 0.11140(18) 0.11147(12) 0.0230(8) Uani 1.0 8 d . . . C5 C 0.5210(4) 0.09220(17) 0.08245(13) 0.0231(8) Uani 1.0 8 d . . . C6 C 0.3985(4) 0.11294(17) 0.08573(12) 0.0216(8) Uani 1.0 8 d . . . C7 C 0.4406(4) 0.20324(19) 0.20027(13) 0.0287(9) Uani 1.0 8 d . . . C8 C 0.3095(5) 0.2259(3) 0.21183(16) 0.0433(12) Uani 1.0 8 d . . . C9 C 0.5311(5) 0.2600(2) 0.20741(13) 0.0366(11) Uani 1.0 8 d . . . C10 C 0.4719(5) 0.1506(2) 0.23520(14) 0.0331(10) Uani 1.0 8 d . . . C11 C 0.7505(4) 0.0915(2) 0.10320(14) 0.0276(9) Uani 1.0 8 d . . . C12 C 0.8389(4) 0.1171(3) 0.13910(15) 0.0358(10) Uani 1.0 8 d . . . C13 C 0.7613(5) 0.0185(3) 0.1020(2) 0.0476(13) Uani 1.0 8 d . . . C14 C 0.7907(4) 0.1200(3) 0.05811(16) 0.0473(13) Uani 1.0 8 d . . . C15 C 0.3046(4) 0.07837(17) 0.05375(12) 0.0220(8) Uani 1.0 8 d . . . C16 C 0.3409(4) 0.0067(2) 0.05109(17) 0.0378(11) Uani 1.0 8 d . . . C17 C 0.3131(4) 0.1070(3) 0.00669(14) 0.0375(11) Uani 1.0 8 d . . . C18 C 0.1681(4) 0.07651(19) 0.06989(14) 0.0286(9) Uani 1.0 8 d . . . C19 C 0.2558(4) 0.29756(18) 0.11488(11) 0.0211(8) Uani 1.0 8 d . . . C20 C 0.3707(4) 0.33025(18) 0.11090(12) 0.0223(8) Uani 1.0 8 d . . . C21 C 0.3922(4) 0.38343(19) 0.13861(13) 0.0255(9) Uani 1.0 8 d . . . C22 C 0.3034(4) 0.40676(18) 0.16834(12) 0.0239(8) Uani 1.0 8 d . . . C23 C 0.1830(4) 0.38270(17) 0.16302(12) 0.0217(8) Uani 1.0 8 d . . . C24 C 0.1543(4) 0.33127(17) 0.13529(12) 0.0213(8) Uani 1.0 8 d . . . C25 C 0.4704(4) 0.32005(19) 0.07407(12) 0.0260(9) Uani 1.0 8 d . . . C26 C 0.4368(5) 0.2686(2) 0.03967(14) 0.0402(11) Uani 1.0 8 d . . . C27 C 0.6003(4) 0.3063(3) 0.09285(15) 0.0400(11) Uani 1.0 8 d . . . C28 C 0.4746(4) 0.3841(2) 0.04764(14) 0.0306(9) Uani 1.0 8 d . . . C29 C 0.3326(4) 0.45709(19) 0.20399(14) 0.0308(10) Uani 1.0 8 d . . . C30 C 0.4639(6) 0.4853(4) 0.1982(3) 0.0675(19) Uani 1.0 8 d . . . C31 C 0.2412(5) 0.5137(3) 0.20147(17) 0.0434(12) Uani 1.0 8 d . . . C32 C 0.3204(8) 0.4250(3) 0.24919(17) 0.068(2) Uani 1.0 8 d . . . C33 C 0.0133(4) 0.31991(17) 0.12549(12) 0.0208(8) Uani 1.0 8 d . . . C34 C -0.0474(4) 0.3864(2) 0.11747(15) 0.0320(10) Uani 1.0 8 d . . . C35 C -0.0548(4) 0.2894(2) 0.16524(13) 0.0300(9) Uani 1.0 8 d . . . C36 C -0.0119(4) 0.2821(2) 0.08243(13) 0.0280(9) Uani 1.0 8 d . . . H1 H 0.2054 0.2010 0.0785 0.0430 Uiso 1.0 8 calc R . . H3 H 0.6394 0.1558 0.1706 0.0290 Uiso 1.0 8 calc R . . H5 H 0.5418 0.0633 0.0591 0.0277 Uiso 1.0 8 calc R . . H8A H 0.2485 0.1965 0.1985 0.0519 Uiso 1.0 8 calc R . . H8B H 0.2966 0.2694 0.2001 0.0519 Uiso 1.0 8 calc R . . H8C H 0.2990 0.2263 0.2443 0.0519 Uiso 1.0 8 calc R . . H9A H 0.5139 0.2937 0.1854 0.0439 Uiso 1.0 8 calc R . . H9B H 0.6169 0.2449 0.2039 0.0439 Uiso 1.0 8 calc R . . H9C H 0.5199 0.2774 0.2375 0.0439 Uiso 1.0 8 calc R . . H10A H 0.4187 0.1130 0.2303 0.0398 Uiso 1.0 8 calc R . . H10B H 0.4576 0.1675 0.2653 0.0398 Uiso 1.0 8 calc R . . H10C H 0.5594 0.1380 0.2321 0.0398 Uiso 1.0 8 calc R . . H12A H 0.8319 0.1640 0.1408 0.0429 Uiso 1.0 8 calc R . . H12B H 0.9246 0.1053 0.1315 0.0429 Uiso 1.0 8 calc R . . H12C H 0.8169 0.0982 0.1680 0.0429 Uiso 1.0 8 calc R . . H13A H 0.7383 0.0008 0.1311 0.0571 Uiso 1.0 8 calc R . . H13B H 0.8472 0.0064 0.0949 0.0571 Uiso 1.0 8 calc R . . H13C H 0.7054 0.0013 0.0791 0.0571 Uiso 1.0 8 calc R . . H14A H 0.8764 0.1069 0.0515 0.0568 Uiso 1.0 8 calc R . . H14B H 0.7861 0.1671 0.0595 0.0568 Uiso 1.0 8 calc R . . H14C H 0.7353 0.1043 0.0346 0.0568 Uiso 1.0 8 calc R . . H16A H 0.3351 -0.0127 0.0808 0.0453 Uiso 1.0 8 calc R . . H16B H 0.4264 0.0028 0.0400 0.0453 Uiso 1.0 8 calc R . . H16C H 0.2842 -0.0157 0.0307 0.0453 Uiso 1.0 8 calc R . . H17A H 0.2561 0.0840 -0.0132 0.0450 Uiso 1.0 8 calc R . . H17B H 0.3985 0.1027 -0.0044 0.0450 Uiso 1.0 8 calc R . . H17C H 0.2903 0.1526 0.0076 0.0450 Uiso 1.0 8 calc R . . H18A H 0.1213 0.0453 0.0520 0.0343 Uiso 1.0 8 calc R . . H18B H 0.1309 0.1193 0.0665 0.0343 Uiso 1.0 8 calc R . . H18C H 0.1657 0.0637 0.1014 0.0343 Uiso 1.0 8 calc R . . H21 H 0.4706 0.4044 0.1370 0.0306 Uiso 1.0 8 calc R . . H23 H 0.1174 0.4025 0.1792 0.0260 Uiso 1.0 8 calc R . . H26A H 0.4395 0.2261 0.0537 0.0482 Uiso 1.0 8 calc R . . H26B H 0.4964 0.2701 0.0150 0.0482 Uiso 1.0 8 calc R . . H26C H 0.3528 0.2767 0.0282 0.0482 Uiso 1.0 8 calc R . . H27A H 0.6612 0.3069 0.0685 0.0480 Uiso 1.0 8 calc R . . H27B H 0.6008 0.2639 0.1072 0.0480 Uiso 1.0 8 calc R . . H27C H 0.6220 0.3393 0.1148 0.0480 Uiso 1.0 8 calc R . . H28A H 0.3927 0.3926 0.0345 0.0367 Uiso 1.0 8 calc R . . H28B H 0.5368 0.3809 0.0238 0.0367 Uiso 1.0 8 calc R . . H28C H 0.4969 0.4193 0.0678 0.0367 Uiso 1.0 8 calc R . . H30A H 0.5256 0.4507 0.2007 0.0809 Uiso 1.0 8 calc R . . H30B H 0.4791 0.5175 0.2214 0.0809 Uiso 1.0 8 calc R . . H30C H 0.4706 0.5055 0.1688 0.0809 Uiso 1.0 8 calc R . . H31A H 0.2596 0.5443 0.2254 0.0521 Uiso 1.0 8 calc R . . H31B H 0.1560 0.4976 0.2049 0.0521 Uiso 1.0 8 calc R . . H31C H 0.2497 0.5351 0.1725 0.0521 Uiso 1.0 8 calc R . . H32A H 0.3793 0.3891 0.2512 0.0811 Uiso 1.0 8 calc R . . H32B H 0.2354 0.4088 0.2529 0.0811 Uiso 1.0 8 calc R . . H32C H 0.3385 0.4564 0.2727 0.0811 Uiso 1.0 8 calc R . . H34A H -0.0383 0.4129 0.1443 0.0384 Uiso 1.0 8 calc R . . H34B H -0.1359 0.3807 0.1108 0.0384 Uiso 1.0 8 calc R . . H34C H -0.0063 0.4077 0.0923 0.0384 Uiso 1.0 8 calc R . . H35A H -0.1429 0.2837 0.1578 0.0360 Uiso 1.0 8 calc R . . H35B H -0.0474 0.3176 0.1913 0.0360 Uiso 1.0 8 calc R . . H35C H -0.0176 0.2475 0.1720 0.0360 Uiso 1.0 8 calc R . . H36A H -0.1014 0.2821 0.0762 0.0336 Uiso 1.0 8 calc R . . H36B H 0.0173 0.2378 0.0860 0.0336 Uiso 1.0 8 calc R . . H36C H 0.0324 0.3025 0.0576 0.0336 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.0174(6) 0.0276(7) 0.0625(9) 0.0023(4) -0.0056(5) -0.0212(5) O1 0.0342(17) 0.0382(18) 0.0478(19) -0.0022(14) 0.0031(14) 0.0007(14) C1 0.0184(18) 0.0181(18) 0.034(2) -0.0014(15) 0.0098(15) -0.0033(15) C2 0.0256(19) 0.0188(18) 0.029(2) -0.0024(16) 0.0075(16) -0.0006(15) C3 0.0212(18) 0.0230(19) 0.0283(19) -0.0023(15) 0.0005(15) -0.0028(15) C4 0.0202(19) 0.0208(19) 0.028(2) -0.0027(15) 0.0037(15) -0.0025(15) C5 0.0213(18) 0.0202(18) 0.0277(19) 0.0010(15) 0.0044(15) -0.0066(15) C6 0.0183(18) 0.0211(18) 0.0253(19) -0.0027(15) 0.0031(14) -0.0014(15) C7 0.038(3) 0.024(2) 0.024(2) 0.0045(17) 0.0089(17) -0.0007(16) C8 0.049(3) 0.045(3) 0.036(3) 0.018(3) 0.018(2) 0.005(2) C9 0.060(3) 0.028(3) 0.022(2) -0.003(2) 0.0029(19) -0.0031(16) C10 0.042(3) 0.027(2) 0.030(2) 0.0028(19) 0.0086(18) 0.0015(17) C11 0.0170(18) 0.029(2) 0.037(2) -0.0016(16) 0.0020(16) -0.0104(18) C12 0.021(2) 0.042(3) 0.045(3) -0.0012(18) -0.0020(18) -0.011(2) C13 0.025(3) 0.035(3) 0.083(4) 0.0047(19) -0.006(3) -0.022(3) C14 0.024(3) 0.081(4) 0.037(3) -0.008(3) 0.0111(19) -0.003(3) C15 0.0205(18) 0.0217(19) 0.0237(18) -0.0008(15) -0.0007(14) -0.0030(15) C16 0.031(3) 0.024(3) 0.058(3) 0.0015(18) -0.012(2) -0.012(2) C17 0.032(3) 0.055(3) 0.026(3) -0.001(2) -0.0033(17) 0.004(2) C18 0.0204(19) 0.028(2) 0.038(3) -0.0071(16) -0.0003(16) -0.0053(17) C19 0.0209(18) 0.026(2) 0.0164(18) 0.0034(15) -0.0036(14) -0.0042(14) C20 0.0203(18) 0.0254(19) 0.0212(18) 0.0049(15) -0.0055(14) -0.0022(15) C21 0.0211(19) 0.025(2) 0.030(2) -0.0022(16) -0.0047(15) -0.0014(16) C22 0.0266(19) 0.0218(19) 0.0234(19) 0.0032(16) -0.0062(15) -0.0023(15) C23 0.0247(19) 0.0222(18) 0.0182(17) 0.0060(15) -0.0001(14) -0.0017(14) C24 0.0208(18) 0.0223(18) 0.0210(17) 0.0039(15) -0.0015(14) 0.0011(14) C25 0.026(2) 0.030(2) 0.0223(19) 0.0043(17) 0.0019(15) 0.0015(16) C26 0.065(4) 0.030(3) 0.025(2) 0.004(3) 0.012(2) -0.0038(17) C27 0.024(2) 0.061(3) 0.036(3) 0.012(2) 0.0070(18) 0.014(3) C28 0.032(3) 0.030(3) 0.029(2) -0.0002(18) -0.0014(17) 0.0044(17) C29 0.034(3) 0.028(2) 0.031(3) 0.0032(18) -0.0086(17) -0.0099(17) C30 0.046(3) 0.072(4) 0.085(5) -0.009(3) -0.011(3) -0.050(4) C31 0.055(3) 0.030(3) 0.045(3) 0.009(3) -0.011(3) -0.016(2) C32 0.130(6) 0.043(3) 0.030(3) 0.013(4) -0.027(3) -0.010(3) C33 0.0157(17) 0.0217(19) 0.0249(19) 0.0014(14) 0.0001(14) 0.0026(15) C34 0.021(2) 0.026(2) 0.050(3) 0.0031(17) -0.0058(18) 0.0032(18) C35 0.032(3) 0.032(3) 0.026(2) -0.0043(18) 0.0057(17) 0.0024(16) C36 0.0172(18) 0.038(3) 0.028(2) 0.0009(17) -0.0042(15) -0.0008(17) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 P1 O1 1.518(4) yes . . P1 C1 1.809(4) yes . . P1 C19 1.858(4) yes . . C1 C2 1.424(6) yes . . C1 C6 1.450(6) yes . . C2 C3 1.400(6) yes . . C2 C7 1.554(6) yes . . C3 C4 1.382(6) yes . . C4 C5 1.393(6) yes . . C4 C11 1.531(6) yes . . C5 C6 1.389(5) yes . . C6 C15 1.567(5) yes . . C7 C8 1.526(7) yes . . C7 C9 1.543(6) yes . . C7 C10 1.552(6) yes . . C11 C12 1.530(6) yes . . C11 C13 1.523(7) yes . . C11 C14 1.538(7) yes . . C15 C16 1.542(6) yes . . C15 C17 1.534(6) yes . . C15 C18 1.545(6) yes . . C19 C20 1.414(6) yes . . C19 C24 1.434(6) yes . . C20 C21 1.402(6) yes . . C20 C25 1.553(6) yes . . C21 C22 1.392(6) yes . . C22 C23 1.397(6) yes . . C22 C29 1.528(6) yes . . C23 C24 1.389(5) yes . . C24 C33 1.561(5) yes . . C25 C26 1.528(6) yes . . C25 C27 1.532(6) yes . . C25 C28 1.549(6) yes . . C29 C30 1.537(8) yes . . C29 C31 1.534(7) yes . . C29 C32 1.516(7) yes . . C33 C34 1.547(6) yes . . C33 C35 1.535(6) yes . . C33 C36 1.535(6) yes . . P1 H1 1.000 no . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 P1 C1 110.89(18) yes . . . O1 P1 C19 111.49(18) yes . . . C1 P1 C19 114.57(17) yes . . . P1 C1 C2 125.0(3) yes . . . P1 C1 C6 116.7(3) yes . . . C2 C1 C6 118.1(4) yes . . . C1 C2 C3 118.1(4) yes . . . C1 C2 C7 129.4(4) yes . . . C3 C2 C7 112.2(4) yes . . . C2 C3 C4 123.4(4) yes . . . C3 C4 C5 116.6(4) yes . . . C3 C4 C11 122.6(4) yes . . . C5 C4 C11 120.8(4) yes . . . C4 C5 C6 123.8(4) yes . . . C1 C6 C5 117.4(4) yes . . . C1 C6 C15 127.4(3) yes . . . C5 C6 C15 115.2(3) yes . . . C2 C7 C8 116.8(4) yes . . . C2 C7 C9 111.2(4) yes . . . C2 C7 C10 106.6(4) yes . . . C8 C7 C9 108.4(4) yes . . . C8 C7 C10 105.4(4) yes . . . C9 C7 C10 108.0(4) yes . . . C4 C11 C12 112.5(4) yes . . . C4 C11 C13 110.2(4) yes . . . C4 C11 C14 107.8(4) yes . . . C12 C11 C13 108.4(4) yes . . . C12 C11 C14 108.1(4) yes . . . C13 C11 C14 109.9(4) yes . . . C6 C15 C16 108.2(3) yes . . . C6 C15 C17 110.3(3) yes . . . C6 C15 C18 115.6(3) yes . . . C16 C15 C17 108.2(4) yes . . . C16 C15 C18 103.4(3) yes . . . C17 C15 C18 110.8(4) yes . . . P1 C19 C20 126.0(3) yes . . . P1 C19 C24 114.3(3) yes . . . C20 C19 C24 117.8(4) yes . . . C19 C20 C21 118.2(4) yes . . . C19 C20 C25 126.6(4) yes . . . C21 C20 C25 114.5(4) yes . . . C20 C21 C22 122.7(4) yes . . . C21 C22 C23 115.9(4) yes . . . C21 C22 C29 123.1(4) yes . . . C23 C22 C29 121.0(4) yes . . . C22 C23 C24 123.4(4) yes . . . C19 C24 C23 117.5(4) yes . . . C19 C24 C33 125.8(4) yes . . . C23 C24 C33 116.4(4) yes . . . C20 C25 C26 114.3(4) yes . . . C20 C25 C27 113.1(3) yes . . . C20 C25 C28 105.4(3) yes . . . C26 C25 C27 109.5(4) yes . . . C26 C25 C28 105.2(3) yes . . . C27 C25 C28 108.7(4) yes . . . C22 C29 C30 111.7(4) yes . . . C22 C29 C31 111.0(4) yes . . . C22 C29 C32 107.8(4) yes . . . C30 C29 C31 106.9(4) yes . . . C30 C29 C32 110.4(5) yes . . . C31 C29 C32 109.0(4) yes . . . C24 C33 C34 107.6(3) yes . . . C24 C33 C35 112.3(3) yes . . . C24 C33 C36 114.0(3) yes . . . C34 C33 C35 106.8(3) yes . . . C34 C33 C36 104.6(3) yes . . . C35 C33 C36 111.0(3) yes . . . O1 P1 H1 106.438 no . . . C1 P1 H1 106.436 no . . . C19 P1 H1 106.452 no . . . C2 C3 H3 118.305 no . . . C4 C3 H3 118.300 no . . . C4 C5 H5 118.107 no . . . C6 C5 H5 118.118 no . . . C7 C8 H8A 109.471 no . . . C7 C8 H8B 109.473 no . . . C7 C8 H8C 109.473 no . . . H8A C8 H8B 109.482 no . . . H8A C8 H8C 109.455 no . . . H8B C8 H8C 109.474 no . . . C7 C9 H9A 109.467 no . . . C7 C9 H9B 109.481 no . . . C7 C9 H9C 109.479 no . . . H9A C9 H9B 109.457 no . . . H9A C9 H9C 109.466 no . . . H9B C9 H9C 109.477 no . . . C7 C10 H10A 109.476 no . . . C7 C10 H10B 109.479 no . . . C7 C10 H10C 109.477 no . . . H10A C10 H10B 109.458 no . . . H10A C10 H10C 109.474 no . . . H10B C10 H10C 109.463 no . . . C11 C12 H12A 109.471 no . . . C11 C12 H12B 109.462 no . . . C11 C12 H12C 109.471 no . . . H12A C12 H12B 109.475 no . . . H12A C12 H12C 109.474 no . . . H12B C12 H12C 109.474 no . . . C11 C13 H13A 109.473 no . . . C11 C13 H13B 109.470 no . . . C11 C13 H13C 109.470 no . . . H13A C13 H13B 109.467 no . . . H13A C13 H13C 109.469 no . . . H13B C13 H13C 109.478 no . . . C11 C14 H14A 109.487 no . . . C11 C14 H14B 109.481 no . . . C11 C14 H14C 109.470 no . . . H14A C14 H14B 109.458 no . . . H14A C14 H14C 109.464 no . . . H14B C14 H14C 109.467 no . . . C15 C16 H16A 109.461 no . . . C15 C16 H16B 109.465 no . . . C15 C16 H16C 109.469 no . . . H16A C16 H16B 109.468 no . . . H16A C16 H16C 109.480 no . . . H16B C16 H16C 109.484 no . . . C15 C17 H17A 109.483 no . . . C15 C17 H17B 109.482 no . . . C15 C17 H17C 109.476 no . . . H17A C17 H17B 109.454 no . . . H17A C17 H17C 109.467 no . . . H17B C17 H17C 109.465 no . . . C15 C18 H18A 109.461 no . . . C15 C18 H18B 109.469 no . . . C15 C18 H18C 109.481 no . . . H18A C18 H18B 109.463 no . . . H18A C18 H18C 109.486 no . . . H18B C18 H18C 109.467 no . . . C20 C21 H21 118.618 no . . . C22 C21 H21 118.634 no . . . C22 C23 H23 118.312 no . . . C24 C23 H23 118.328 no . . . C25 C26 H26A 109.469 no . . . C25 C26 H26B 109.468 no . . . C25 C26 H26C 109.475 no . . . H26A C26 H26B 109.472 no . . . H26A C26 H26C 109.473 no . . . H26B C26 H26C 109.470 no . . . C25 C27 H27A 109.472 no . . . C25 C27 H27B 109.471 no . . . C25 C27 H27C 109.481 no . . . H27A C27 H27B 109.469 no . . . H27A C27 H27C 109.465 no . . . H27B C27 H27C 109.470 no . . . C25 C28 H28A 109.471 no . . . C25 C28 H28B 109.479 no . . . C25 C28 H28C 109.470 no . . . H28A C28 H28B 109.479 no . . . H28A C28 H28C 109.460 no . . . H28B C28 H28C 109.468 no . . . C29 C30 H30A 109.470 no . . . C29 C30 H30B 109.459 no . . . C29 C30 H30C 109.472 no . . . H30A C30 H30B 109.474 no . . . H30A C30 H30C 109.480 no . . . H30B C30 H30C 109.472 no . . . C29 C31 H31A 109.467 no . . . C29 C31 H31B 109.476 no . . . C29 C31 H31C 109.474 no . . . H31A C31 H31B 109.470 no . . . H31A C31 H31C 109.465 no . . . H31B C31 H31C 109.475 no . . . C29 C32 H32A 109.482 no . . . C29 C32 H32B 109.480 no . . . C29 C32 H32C 109.469 no . . . H32A C32 H32B 109.474 no . . . H32A C32 H32C 109.456 no . . . H32B C32 H32C 109.466 no . . . C33 C34 H34A 109.457 no . . . C33 C34 H34B 109.465 no . . . C33 C34 H34C 109.474 no . . . H34A C34 H34B 109.461 no . . . H34A C34 H34C 109.489 no . . . H34B C34 H34C 109.481 no . . . C33 C35 H35A 109.477 no . . . C33 C35 H35B 109.464 no . . . C33 C35 H35C 109.479 no . . . H35A C35 H35B 109.464 no . . . H35A C35 H35C 109.482 no . . . H35B C35 H35C 109.461 no . . . C33 C36 H36A 109.469 no . . . C33 C36 H36B 109.477 no . . . C33 C36 H36C 109.459 no . . . H36A C36 H36B 109.481 no . . . H36A C36 H36C 109.465 no . . . H36B C36 H36C 109.476 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 P1 C1 C2 -83.6(3) no . . . . O1 P1 C1 C6 102.1(3) no . . . . O1 P1 C19 C20 147.9(3) no . . . . O1 P1 C19 C24 -15.8(3) no . . . . C1 P1 C19 C20 20.9(4) no . . . . C1 P1 C19 C24 -142.7(3) no . . . . C19 P1 C1 C2 43.6(4) no . . . . C19 P1 C1 C6 -130.6(3) no . . . . P1 C1 C2 C3 -158.6(3) no . . . . P1 C1 C2 C7 27.1(6) no . . . . P1 C1 C6 C5 157.6(3) no . . . . P1 C1 C6 C15 -24.9(5) no . . . . C2 C1 C6 C5 -17.0(5) no . . . . C2 C1 C6 C15 160.4(3) no . . . . C6 C1 C2 C3 15.5(5) no . . . . C6 C1 C2 C7 -158.8(4) no . . . . C1 C2 C3 C4 -2.4(6) no . . . . C1 C2 C7 C8 0.5(6) no . . . . C1 C2 C7 C9 -124.6(4) no . . . . C1 C2 C7 C10 117.9(4) no . . . . C3 C2 C7 C8 -174.1(3) no . . . . C3 C2 C7 C9 60.8(4) no . . . . C3 C2 C7 C10 -56.7(4) no . . . . C7 C2 C3 C4 172.8(3) no . . . . C2 C3 C4 C5 -9.0(6) no . . . . C2 C3 C4 C11 172.5(3) no . . . . C3 C4 C5 C6 7.3(6) no . . . . C3 C4 C11 C12 -1.1(5) no . . . . C3 C4 C11 C13 119.9(4) no . . . . C3 C4 C11 C14 -120.1(4) no . . . . C5 C4 C11 C12 -179.5(3) no . . . . C5 C4 C11 C13 -58.5(5) no . . . . C5 C4 C11 C14 61.5(5) no . . . . C11 C4 C5 C6 -174.2(3) no . . . . C4 C5 C6 C1 5.6(6) no . . . . C4 C5 C6 C15 -172.2(3) no . . . . C1 C6 C15 C16 -139.3(4) no . . . . C1 C6 C15 C17 102.6(4) no . . . . C1 C6 C15 C18 -24.0(5) no . . . . C5 C6 C15 C16 38.2(4) no . . . . C5 C6 C15 C17 -79.9(4) no . . . . C5 C6 C15 C18 153.5(3) no . . . . P1 C19 C20 C21 -143.1(3) no . . . . P1 C19 C20 C25 46.5(5) no . . . . P1 C19 C24 C23 143.2(3) no . . . . P1 C19 C24 C33 -43.3(4) no . . . . C20 C19 C24 C23 -21.8(5) no . . . . C20 C19 C24 C33 151.6(3) no . . . . C24 C19 C20 C21 20.0(5) no . . . . C24 C19 C20 C25 -150.4(3) no . . . . C19 C20 C21 C22 -2.8(6) no . . . . C19 C20 C25 C26 -0.4(5) no . . . . C19 C20 C25 C27 -126.6(4) no . . . . C19 C20 C25 C28 114.6(4) no . . . . C21 C20 C25 C26 -171.1(3) no . . . . C21 C20 C25 C27 62.7(4) no . . . . C21 C20 C25 C28 -56.1(4) no . . . . C25 C20 C21 C22 168.8(3) no . . . . C20 C21 C22 C23 -12.3(6) no . . . . C20 C21 C22 C29 169.5(4) no . . . . C21 C22 C23 C24 10.3(6) no . . . . C21 C22 C29 C30 8.5(5) no . . . . C21 C22 C29 C31 127.7(4) no . . . . C21 C22 C29 C32 -113.0(4) no . . . . C23 C22 C29 C30 -169.6(3) no . . . . C23 C22 C29 C31 -50.4(5) no . . . . C23 C22 C29 C32 68.9(5) no . . . . C29 C22 C23 C24 -171.4(3) no . . . . C22 C23 C24 C19 6.5(6) no . . . . C22 C23 C24 C33 -167.5(3) no . . . . C19 C24 C33 C34 -131.6(4) no . . . . C19 C24 C33 C35 111.1(4) no . . . . C19 C24 C33 C36 -16.1(5) no . . . . C23 C24 C33 C34 41.9(4) no . . . . C23 C24 C33 C35 -75.4(4) no . . . . C23 C24 C33 C36 157.4(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C7 3.516(5) no . . P1 C8 3.183(5) no . . P1 C15 3.293(4) no . . P1 C18 3.087(5) no . . P1 C26 3.286(5) no . . P1 C33 3.322(4) no . . P1 C36 3.139(4) no . . O1 C8 3.037(6) no . . O1 C18 3.126(6) no . . O1 C24 3.030(5) no . . O1 C33 3.061(5) no . . O1 C35 2.997(6) no . . O1 C36 3.020(5) no . . C1 C4 2.835(6) no . . C1 C8 3.158(7) no . . C1 C18 3.168(6) no . . C1 C20 3.512(6) no . . C1 C26 3.330(6) no . . C2 C5 2.784(6) no . . C2 C19 3.594(6) no . . C3 C6 2.789(6) no . . C3 C9 2.984(6) no . . C3 C10 2.857(6) no . . C3 C12 2.872(6) no . . C3 C13 3.592(7) no . . C3 C14 3.571(6) no . . C5 C13 3.059(6) no . . C5 C14 3.045(6) no . . C5 C16 2.791(6) no . . C5 C17 3.200(6) no . . C6 C26 3.541(6) no . . C8 C19 3.316(6) no . . C8 C24 3.583(6) no . . C19 C22 2.825(6) no . . C19 C26 3.037(6) no . . C19 C28 3.581(6) no . . C19 C36 3.054(6) no . . C20 C23 2.774(6) no . . C21 C24 2.779(6) no . . C21 C27 3.074(6) no . . C21 C28 2.867(6) no . . C21 C30 2.874(8) no . . C21 C32 3.511(7) no . . C23 C31 3.021(6) no . . C23 C32 3.102(7) no . . C23 C34 2.829(6) no . . C23 C35 3.209(6) no . . O1 C12 3.410(6) no . 1_455 C12 O1 3.410(6) no . 1_655 P1 H8A 2.6732 no . . P1 H8B 3.0556 no . . P1 H17C 3.3442 no . . P1 H18B 2.5253 no . . P1 H18C 3.1180 no . . P1 H26A 2.8155 no . . P1 H26C 3.1058 no . . P1 H35C 3.3605 no . . P1 H36B 2.4898 no . . P1 H36C 3.2903 no . . O1 H8A 2.2086 no . . O1 H8B 3.0988 no . . O1 H18B 2.5959 no . . O1 H18C 2.8245 no . . O1 H35A 3.5749 no . . O1 H35C 2.2273 no . . O1 H36B 2.2599 no . . O1 H36C 3.5917 no . . C1 H3 3.2771 no . . C1 H5 3.2822 no . . C1 H8A 2.8188 no . . C1 H8B 3.4013 no . . C1 H10A 3.5241 no . . C1 H17C 3.4519 no . . C1 H18B 3.1455 no . . C1 H18C 3.0457 no . . C1 H26A 2.4814 no . . C1 H27B 3.2784 no . . C2 H1 3.5861 no . . C2 H8A 2.6828 no . . C2 H8B 3.0130 no . . C2 H8C 3.4085 no . . C2 H9A 2.7612 no . . C2 H9B 2.7252 no . . C2 H9C 3.3966 no . . C2 H10A 2.6425 no . . C2 H10B 3.3491 no . . C2 H10C 2.6847 no . . C2 H26A 3.2031 no . . C2 H27B 2.8083 no . . C3 H5 3.2145 no . . C3 H9A 3.3136 no . . C3 H9B 2.6580 no . . C3 H10A 3.0936 no . . C3 H10C 2.5377 no . . C3 H12A 2.7438 no . . C3 H12C 2.8139 no . . C3 H13A 3.5293 no . . C3 H14B 3.4858 no . . C3 H26A 3.5948 no . . C3 H27B 2.7229 no . . C4 H12A 2.7180 no . . C4 H12B 3.3810 no . . C4 H12C 2.7647 no . . C4 H13A 2.7163 no . . C4 H13B 3.3502 no . . C4 H13C 2.6674 no . . C4 H14A 3.3334 no . . C4 H14B 2.6723 no . . C4 H14C 2.6462 no . . C4 H26A 3.4987 no . . C4 H27B 3.1760 no . . C5 H3 3.2161 no . . C5 H13A 3.3450 no . . C5 H13C 2.7392 no . . C5 H14B 3.3187 no . . C5 H14C 2.7255 no . . C5 H16A 2.9568 no . . C5 H16B 2.4697 no . . C5 H17B 2.9263 no . . C5 H17C 3.5715 no . . C5 H26A 3.0410 no . . C6 H1 2.7754 no . . C6 H16A 2.7015 no . . C6 H16B 2.6832 no . . C6 H16C 3.3727 no . . C6 H17A 3.3916 no . . C6 H17B 2.7109 no . . C6 H17C 2.7410 no . . C6 H18A 3.4458 no . . C6 H18B 2.9365 no . . C6 H18C 2.7431 no . . C6 H26A 2.5770 no . . C7 H3 2.5156 no . . C7 H27B 3.5127 no . . C8 H9A 2.7279 no . . C8 H9B 3.3363 no . . C8 H9C 2.6185 no . . C8 H10A 2.6810 no . . C8 H10B 2.5639 no . . C8 H10C 3.3052 no . . C9 H3 2.6941 no . . C9 H8A 3.3217 no . . C9 H8B 2.5375 no . . C9 H8C 2.8166 no . . C9 H10A 3.3558 no . . C9 H10B 2.7069 no . . C9 H10C 2.6590 no . . C9 H27B 3.0974 no . . C9 H27C 3.3723 no . . C9 H32A 3.4039 no . . C10 H3 2.6465 no . . C10 H8A 2.8087 no . . C10 H8B 3.2798 no . . C10 H8C 2.4497 no . . C10 H9A 3.3580 no . . C10 H9B 2.6738 no . . C10 H9C 2.6874 no . . C11 H3 2.6995 no . . C11 H5 2.6695 no . . C12 H3 2.4771 no . . C12 H13A 2.6579 no . . C12 H13B 2.6551 no . . C12 H13C 3.3290 no . . C12 H14A 2.6634 no . . C12 H14B 2.6647 no . . C12 H14C 3.3361 no . . C13 H5 2.8433 no . . C13 H12A 3.3274 no . . C13 H12B 2.6674 no . . C13 H12C 2.6495 no . . C13 H14A 2.6817 no . . C13 H14B 3.3510 no . . C13 H14C 2.7085 no . . C14 H5 2.9245 no . . C14 H12A 2.6781 no . . C14 H12B 2.6460 no . . C14 H12C 3.3372 no . . C14 H13A 3.3540 no . . C14 H13B 2.6769 no . . C14 H13C 2.7058 no . . C15 H1 2.8605 no . . C15 H5 2.5734 no . . C15 H26A 3.3946 no . . C16 H5 2.4701 no . . C16 H17A 2.6692 no . . C16 H17B 2.6707 no . . C16 H17C 3.3450 no . . C16 H18A 2.4930 no . . C16 H18B 3.2837 no . . C16 H18C 2.6867 no . . C17 H1 3.1296 no . . C17 H5 3.0545 no . . C17 H16A 3.3433 no . . C17 H16B 2.6765 no . . C17 H16C 2.6672 no . . C17 H18A 2.7818 no . . C17 H18B 2.6685 no . . C17 H18C 3.3718 no . . C17 H26A 3.1555 no . . C18 H1 2.6310 no . . C18 H16A 2.6002 no . . C18 H16B 3.2931 no . . C18 H16C 2.5700 no . . C18 H17A 2.6695 no . . C18 H17B 3.3745 no . . C18 H17C 2.7758 no . . C19 H8A 3.2710 no . . C19 H8B 2.6567 no . . C19 H9A 3.4876 no . . C19 H21 3.2709 no . . C19 H23 3.2695 no . . C19 H26A 3.0760 no . . C19 H26C 2.8315 no . . C19 H28A 3.4439 no . . C19 H35C 3.5567 no . . C19 H36B 2.9772 no . . C19 H36C 2.9536 no . . C20 H1 3.3624 no . . C20 H8B 3.0628 no . . C20 H9A 2.8161 no . . C20 H26A 2.8581 no . . C20 H26B 3.4145 no . . C20 H26C 2.7227 no . . C20 H27A 3.4058 no . . C20 H27B 2.8332 no . . C20 H27C 2.7099 no . . C20 H28A 2.6405 no . . C20 H28B 3.3323 no . . C20 H28C 2.6336 no . . C21 H8B 3.1729 no . . C21 H9A 2.6752 no . . C21 H23 3.2184 no . . C21 H27B 3.4756 no . . C21 H27C 2.7286 no . . C21 H28A 3.1253 no . . C21 H28C 2.5152 no . . C21 H30A 2.7340 no . . C21 H30C 2.8216 no . . C21 H32A 3.3798 no . . C22 H8B 3.0099 no . . C22 H9A 3.3018 no . . C22 H30A 2.7339 no . . C22 H30B 3.3749 no . . C22 H30C 2.7273 no . . C22 H31A 3.3648 no . . C22 H31B 2.6977 no . . C22 H31C 2.7325 no . . C22 H32A 2.6398 no . . C22 H32B 2.6380 no . . C22 H32C 3.3159 no . . C23 H8B 2.8755 no . . C23 H21 3.2188 no . . C23 H31B 2.7136 no . . C23 H31C 3.2601 no . . C23 H32A 3.3848 no . . C23 H32B 2.8048 no . . C23 H34A 2.5234 no . . C23 H34C 2.9842 no . . C23 H35B 2.9463 no . . C23 H35C 3.5521 no . . C24 H1 3.2439 no . . C24 H8A 3.5294 no . . C24 H8B 2.7866 no . . C24 H34A 2.6904 no . . C24 H34B 3.3652 no . . C24 H34C 2.6765 no . . C24 H35A 3.4105 no . . C24 H35B 2.7565 no . . C24 H35C 2.7669 no . . C24 H36A 3.4248 no . . C24 H36B 2.8506 no . . C24 H36C 2.7382 no . . C25 H9A 3.4130 no . . C25 H21 2.5762 no . . C26 H1 3.0837 no . . C26 H17C 3.0349 no . . C26 H27A 2.6833 no . . C26 H27B 2.6854 no . . C26 H27C 3.3467 no . . C26 H28A 2.6236 no . . C26 H28B 2.6119 no . . C26 H28C 3.3076 no . . C27 H9A 2.9360 no . . C27 H9B 3.5692 no . . C27 H21 2.8026 no . . C27 H26A 2.6721 no . . C27 H26B 2.6949 no . . C27 H26C 3.3473 no . . C27 H28A 3.3536 no . . C27 H28B 2.6729 no . . C27 H28C 2.7040 no . . C28 H21 2.7130 no . . C28 H26A 3.3101 no . . C28 H26B 2.5743 no . . C28 H26C 2.6513 no . . C28 H27A 2.6436 no . . C28 H27B 3.3554 no . . C28 H27C 2.7261 no . . C29 H21 2.7245 no . . C29 H23 2.6809 no . . C30 H21 2.4871 no . . C30 H31A 2.6443 no . . C30 H31B 3.3251 no . . C30 H31C 2.6394 no . . C30 H32A 2.7092 no . . C30 H32B 3.3531 no . . C30 H32C 2.6767 no . . C31 H23 2.7474 no . . C31 H30A 3.3242 no . . C31 H30B 2.6266 no . . C31 H30C 2.6590 no . . C31 H32A 3.3350 no . . C31 H32B 2.6706 no . . C31 H32C 2.6594 no . . C32 H8B 3.5620 no . . C32 H23 3.0625 no . . C32 H30A 2.6942 no . . C32 H30B 2.7013 no . . C32 H30C 3.3492 no . . C32 H31A 2.6617 no . . C32 H31B 2.6770 no . . C32 H31C 3.3311 no . . C33 H1 3.5143 no . . C33 H23 2.6062 no . . C34 H23 2.5829 no . . C34 H35A 2.6595 no . . C34 H35B 2.6355 no . . C34 H35C 3.3337 no . . C34 H36A 2.5627 no . . C34 H36B 3.3041 no . . C34 H36C 2.6458 no . . C35 H23 3.0212 no . . C35 H34A 2.6490 no . . C35 H34B 2.6514 no . . C35 H34C 3.3314 no . . C35 H36A 2.7192 no . . C35 H36B 2.7194 no . . C35 H36C 3.3716 no . . C36 H1 2.8825 no . . C36 H34A 3.3030 no . . C36 H34B 2.5875 no . . C36 H34C 2.6267 no . . C36 H35A 2.6618 no . . C36 H35B 3.3678 no . . C36 H35C 2.7809 no . . H1 H17C 2.5214 no . . H1 H18A 3.4519 no . . H1 H18B 1.9122 no . . H1 H18C 2.9644 no . . H1 H26A 2.6741 no . . H1 H26C 2.6933 no . . H1 H36B 2.1726 no . . H1 H36C 2.8804 no . . H3 H9A 3.1967 no . . H3 H9B 2.1165 no . . H3 H9C 3.4731 no . . H3 H10A 3.1020 no . . H3 H10B 3.4551 no . . H3 H10C 2.0696 no . . H3 H12A 2.2593 no . . H3 H12B 3.4456 no . . H3 H12C 2.2532 no . . H3 H13A 3.5923 no . . H3 H27B 2.9715 no . . H5 H13A 3.2877 no . . H5 H13C 2.2600 no . . H5 H14B 3.3989 no . . H5 H14C 2.3651 no . . H5 H16A 2.8012 no . . H5 H16B 1.8548 no . . H5 H16C 3.3284 no . . H5 H17B 2.5819 no . . H5 H26A 3.5613 no . . H8A H9A 3.5165 no . . H8A H9C 3.5640 no . . H8A H10A 2.6953 no . . H8A H10B 3.0689 no . . H8A H35C 3.1508 no . . H8B H9A 2.4300 no . . H8B H9B 3.4821 no . . H8B H9C 2.6547 no . . H8B H10B 3.3611 no . . H8B H23 3.4287 no . . H8B H32A 3.0544 no . . H8B H32B 3.3650 no . . H8B H35C 3.5093 no . . H8C H9A 3.2274 no . . H8C H9C 2.6091 no . . H8C H10A 2.7151 no . . H8C H10B 2.1883 no . . H8C H10C 3.3657 no . . H8C H32A 3.4990 no . . H9A H10C 3.5598 no . . H9A H21 2.7597 no . . H9A H27B 2.5970 no . . H9A H27C 2.5917 no . . H9A H30A 3.2983 no . . H9A H32A 3.1501 no . . H9B H10A 3.5607 no . . H9B H10B 2.9843 no . . H9B H10C 2.4566 no . . H9B H12A 3.4259 no . . H9B H27B 2.9307 no . . H9B H27C 3.3135 no . . H9C H10A 3.5936 no . . H9C H10B 2.5225 no . . H9C H10C 2.9337 no . . H9C H32A 2.7995 no . . H10C H12C 3.4692 no . . H12A H13A 3.5495 no . . H12A H13B 3.5560 no . . H12A H14A 2.9649 no . . H12A H14B 2.4875 no . . H12A H14C 3.5718 no . . H12A H27B 3.3905 no . . H12B H13A 2.9539 no . . H12B H13B 2.4729 no . . H12B H13C 3.5618 no . . H12B H14A 2.4516 no . . H12B H14B 2.9198 no . . H12B H14C 3.5467 no . . H12C H13A 2.4566 no . . H12C H13B 2.9233 no . . H12C H13C 3.5495 no . . H12C H14A 3.5536 no . . H12C H14B 3.5698 no . . H13A H14A 3.5720 no . . H13B H14A 2.4812 no . . H13B H14B 3.5659 no . . H13B H14C 2.9762 no . . H13C H14A 2.9790 no . . H13C H14C 2.5412 no . . H13C H16B 3.2193 no . . H14B H27A 3.2115 no . . H14B H27B 3.1721 no . . H16A H17A 3.5640 no . . H16A H17B 3.5695 no . . H16A H18A 2.7351 no . . H16A H18B 3.5382 no . . H16A H18C 2.4925 no . . H16B H17A 2.9558 no . . H16B H17B 2.4841 no . . H16B H17C 3.5735 no . . H16B H18A 3.4144 no . . H16B H18C 3.5812 no . . H16C H17A 2.4725 no . . H16C H17B 2.9444 no . . H16C H17C 3.5658 no . . H16C H18A 2.2541 no . . H16C H18B 3.4255 no . . H16C H18C 2.9713 no . . H17A H18A 2.5631 no . . H17A H18B 2.8406 no . . H17A H18C 3.5941 no . . H17B H18B 3.5941 no . . H17B H26A 3.1321 no . . H17C H18A 3.1680 no . . H17C H18B 2.5556 no . . H17C H26A 2.6101 no . . H17C H26B 3.3039 no . . H17C H26C 2.7357 no . . H18B H36B 2.8090 no . . H21 H27A 3.5389 no . . H21 H27B 3.3592 no . . H21 H27C 2.2179 no . . H21 H28A 3.1937 no . . H21 H28B 3.5012 no . . H21 H28C 2.1163 no . . H21 H30A 2.2175 no . . H21 H30B 3.4534 no . . H21 H30C 2.3052 no . . H21 H32A 3.5740 no . . H23 H31A 3.5968 no . . H23 H31B 2.1610 no . . H23 H31C 3.1069 no . . H23 H32A 3.5582 no . . H23 H32B 2.5504 no . . H23 H34A 1.9851 no . . H23 H34B 3.4391 no . . H23 H34C 2.9268 no . . H23 H35B 2.5266 no . . H23 H35C 3.5405 no . . H26A H27A 2.9486 no . . H26A H27B 2.4876 no . . H26A H27C 3.5694 no . . H26A H28A 3.5433 no . . H26A H28B 3.4989 no . . H26B H27A 2.5098 no . . H26B H27B 2.9855 no . . H26B H27C 3.5854 no . . H26B H28A 2.8403 no . . H26B H28B 2.3577 no . . H26B H28C 3.4829 no . . H26C H27A 3.5833 no . . H26C H27B 3.5740 no . . H26C H28A 2.4525 no . . H26C H28B 2.9346 no . . H26C H28C 3.5484 no . . H26C H36C 3.5931 no . . H27A H28A 3.5410 no . . H27A H28B 2.4384 no . . H27A H28C 2.9287 no . . H27B H28B 3.5522 no . . H27C H28B 3.0040 no . . H27C H28C 2.5602 no . . H28C H30C 3.5267 no . . H30A H31A 3.5360 no . . H30A H31C 3.5474 no . . H30A H32A 2.5293 no . . H30A H32B 3.5958 no . . H30A H32C 2.9517 no . . H30B H31A 2.4267 no . . H30B H31B 3.5319 no . . H30B H31C 2.8914 no . . H30B H32A 3.0105 no . . H30B H32B 3.5855 no . . H30B H32C 2.5021 no . . H30C H31A 2.9460 no . . H30C H31B 3.5545 no . . H30C H31C 2.4562 no . . H30C H32A 3.5938 no . . H30C H32C 3.5732 no . . H31A H32A 3.5575 no . . H31A H32B 2.9470 no . . H31A H32C 2.4641 no . . H31B H32A 3.5745 no . . H31B H32B 2.4927 no . . H31B H32C 2.9533 no . . H31B H34A 3.2791 no . . H31C H32B 3.5670 no . . H31C H32C 3.5511 no . . H34A H35A 2.9400 no . . H34A H35B 2.4335 no . . H34A H35C 3.5447 no . . H34A H36A 3.4672 no . . H34A H36C 3.5504 no . . H34B H35A 2.4619 no . . H34B H35B 2.9085 no . . H34B H35C 3.5578 no . . H34B H36A 2.3263 no . . H34B H36B 3.4769 no . . H34B H36C 2.9082 no . . H34C H35A 3.5569 no . . H34C H35B 3.5374 no . . H34C H36A 2.8446 no . . H34C H36B 3.5457 no . . H34C H36C 2.4570 no . . H35A H36A 2.4853 no . . H35A H36B 2.9163 no . . H35A H36C 3.5671 no . . H35B H36A 3.5756 no . . H35C H36A 3.0940 no . . H35C H36B 2.6134 no . . O1 H10B 3.4032 no . 8_455 O1 H12A 3.2015 no . 1_455 O1 H12B 2.7579 no . 1_455 O1 H31C 3.5507 no . 2_545 C1 H31C 3.3416 no . 2_545 C6 H31C 3.4524 no . 2_545 C8 H9B 3.2895 no . 8_455 C9 H8C 3.2981 no . 8_555 C9 H35B 3.3704 no . 8_555 C10 H12C 3.5180 no . 8_455 C10 H30B 3.1004 no . 7_645 C10 H31A 3.3392 no . 2_545 C10 H31B 3.5794 no . 2_545 C10 H35C 3.4356 no . 8_555 C12 H10B 3.3073 no . 8_555 C12 H30C 3.2176 no . 2_645 C12 H35A 3.5124 no . 1_655 C12 H35C 3.2700 no . 1_655 C12 H36B 3.5355 no . 1_655 C13 H17A 3.4123 no . 5_655 C13 H28C 3.4701 no . 2_645 C13 H30C 3.5183 no . 2_645 C13 H34A 3.4878 no . 2_545 C13 H34B 3.1752 no . 2_545 C13 H34C 3.5908 no . 2_545 C14 H16C 3.5268 no . 5_655 C14 H26C 3.4271 no . 6_555 C14 H28A 2.9968 no . 6_555 C14 H36B 3.5512 no . 1_655 C16 H14C 3.5462 no . 5_655 C16 H28A 3.4879 no . 2_545 C16 H34C 2.9862 no . 2_545 C17 H13C 3.4223 no . 5_655 C17 H27A 3.3094 no . 6_455 C17 H28B 3.1179 no . 6_455 C17 H34B 3.5717 no . 6_555 C17 H34C 3.5580 no . 6_555 C17 H36A 3.5121 no . 6_555 C17 H36C 3.5783 no . 6_555 C18 H12B 3.2578 no . 1_455 C18 H14A 3.2451 no . 1_455 C18 H28B 3.2666 no . 6_455 C18 H31C 3.3144 no . 2_545 C22 H16A 3.4496 no . 2_555 C23 H16A 3.2915 no . 2_555 C26 H36C 3.4262 no . 6_555 C27 H34B 3.2731 no . 1_655 C27 H35A 3.4100 no . 1_655 C27 H36A 3.2835 no . 1_655 C28 H13B 3.4834 no . 2_655 C28 H14A 3.1603 no . 6_455 C28 H14C 3.5693 no . 6_455 C28 H16C 3.5110 no . 2_555 C28 H17A 3.2651 no . 6_555 C28 H18A 3.5080 no . 2_555 C30 H12B 3.4139 no . 2_655 C30 H12C 3.4467 no . 2_655 C30 H31B 3.5737 no . 8_555 C31 H10A 2.8201 no . 2_555 C31 H18C 3.3302 no . 2_555 C32 H30A 3.5468 no . 8_455 C32 H34A 3.5439 no . 8_555 C32 H35B 3.1907 no . 8_555 C34 H13A 3.1662 no . 2_555 C34 H13C 3.1481 no . 2_555 C34 H16A 3.2875 no . 2_555 C34 H16B 3.5960 no . 2_555 C34 H17B 3.4454 no . 6_455 C35 H8C 3.3969 no . 8_455 C35 H9C 3.0339 no . 8_455 C35 H10B 3.2822 no . 8_455 C35 H12A 2.9678 no . 1_455 C35 H32A 3.3272 no . 8_455 C36 H12A 3.4504 no . 1_455 C36 H14B 3.3017 no . 1_455 C36 H17B 3.4818 no . 6_455 C36 H26B 3.1160 no . 6_455 C36 H27A 3.5751 no . 1_455 H3 H8C 3.4051 no . 8_555 H3 H35A 3.5605 no . 1_655 H5 H16B 3.2910 no . 5_655 H5 H16C 3.4234 no . 5_655 H5 H34C 3.4033 no . 2_545 H8A H9B 3.4010 no . 8_455 H8A H9C 3.5408 no . 8_455 H8A H10B 3.3639 no . 8_455 H8A H10C 3.1512 no . 8_455 H8A H31A 3.2647 no . 2_545 H8A H31C 3.4430 no . 2_545 H8B H9B 3.5033 no . 8_455 H8B H9C 3.5165 no . 8_455 H8C C9 3.2981 no . 8_455 H8C C35 3.3969 no . 8_555 H8C H3 3.4051 no . 8_455 H8C H9B 2.5284 no . 8_455 H8C H9C 3.2291 no . 8_455 H8C H10C 3.2399 no . 8_455 H8C H35A 3.2289 no . 8_555 H8C H35B 3.1700 no . 8_555 H8C H35C 3.2201 no . 8_555 H9B C8 3.2895 no . 8_555 H9B H8A 3.4010 no . 8_555 H9B H8B 3.5033 no . 8_555 H9B H8C 2.5284 no . 8_555 H9B H35A 3.0368 no . 1_655 H9C C35 3.0339 no . 8_555 H9C H8A 3.5408 no . 8_555 H9C H8B 3.5165 no . 8_555 H9C H8C 3.2291 no . 8_555 H9C H32B 3.5904 no . 8_555 H9C H35A 3.5958 no . 8_555 H9C H35B 2.4022 no . 8_555 H9C H35C 2.8118 no . 8_555 H10A C31 2.8201 no . 2_545 H10A H12C 3.2542 no . 8_455 H10A H30B 2.6910 no . 7_645 H10A H31A 2.3925 no . 2_545 H10A H31B 2.6388 no . 2_545 H10A H31C 2.9799 no . 2_545 H10B O1 3.4032 no . 8_555 H10B C12 3.3073 no . 8_455 H10B C35 3.2822 no . 8_555 H10B H8A 3.3639 no . 8_555 H10B H12A 3.1236 no . 8_455 H10B H12B 3.3723 no . 8_455 H10B H12C 2.8905 no . 8_455 H10B H30B 3.2147 no . 7_645 H10B H35A 3.5090 no . 8_555 H10B H35B 3.3801 no . 8_555 H10B H35C 2.5233 no . 8_555 H10C H8A 3.1512 no . 8_555 H10C H8C 3.2399 no . 8_555 H10C H30B 2.8939 no . 7_645 H10C H31A 3.0310 no . 7_645 H12A O1 3.2015 no . 1_655 H12A C35 2.9678 no . 1_655 H12A C36 3.4504 no . 1_655 H12A H10B 3.1236 no . 8_555 H12A H35A 2.5524 no . 1_655 H12A H35C 2.5494 no . 1_655 H12A H36A 3.2061 no . 1_655 H12A H36B 3.0030 no . 1_655 H12B O1 2.7579 no . 1_655 H12B C18 3.2578 no . 1_655 H12B C30 3.4139 no . 2_645 H12B H10B 3.3723 no . 8_555 H12B H18A 3.4192 no . 1_655 H12B H18B 2.9639 no . 1_655 H12B H18C 2.8761 no . 1_655 H12B H30B 3.4152 no . 2_645 H12B H30C 2.6105 no . 2_645 H12B H35C 3.2543 no . 1_655 H12B H36B 3.2295 no . 1_655 H12C C10 3.5180 no . 8_555 H12C C30 3.4467 no . 2_645 H12C H10A 3.2542 no . 8_555 H12C H10B 2.8905 no . 8_555 H12C H30B 3.1909 no . 2_645 H12C H30C 2.9877 no . 2_645 H12C H31A 3.4837 no . 7_645 H12C H35C 3.5770 no . 1_655 H13A C34 3.1662 no . 2_545 H13A H30A 3.4458 no . 2_645 H13A H30C 3.3267 no . 2_645 H13A H32C 3.1369 no . 7_645 H13A H34A 2.8471 no . 2_545 H13A H34B 2.7943 no . 2_545 H13A H34C 3.3631 no . 2_545 H13B C28 3.4834 no . 2_645 H13B H17A 3.2799 no . 5_655 H13B H18A 3.3141 no . 1_655 H13B H21 3.1485 no . 2_645 H13B H27C 3.5373 no . 2_645 H13B H28B 3.5913 no . 2_645 H13B H28C 2.5953 no . 2_645 H13B H30C 2.9541 no . 2_645 H13B H34B 3.4928 no . 2_545 H13C C17 3.4223 no . 5_655 H13C C34 3.1481 no . 2_545 H13C H16C 3.3058 no . 5_655 H13C H17A 2.6842 no . 5_655 H13C H17B 3.3048 no . 5_655 H13C H34A 3.2283 no . 2_545 H13C H34B 2.7821 no . 2_545 H13C H34C 2.9186 no . 2_545 H14A C18 3.2451 no . 1_655 H14A C28 3.1603 no . 6_555 H14A H16C 3.5572 no . 5_655 H14A H18A 2.9262 no . 1_655 H14A H18B 2.7829 no . 1_655 H14A H18C 3.5637 no . 1_655 H14A H26B 3.4885 no . 6_555 H14A H26C 3.4100 no . 6_555 H14A H28A 2.5865 no . 6_555 H14A H28B 2.8533 no . 6_555 H14A H36B 3.2785 no . 1_655 H14B C36 3.3017 no . 1_655 H14B H26B 3.4338 no . 6_555 H14B H26C 2.9643 no . 6_555 H14B H28A 3.2847 no . 6_555 H14B H36A 2.7241 no . 1_655 H14B H36B 2.9935 no . 1_655 H14C C16 3.5462 no . 5_655 H14C C28 3.5693 no . 6_555 H14C H16C 2.6941 no . 5_655 H14C H26C 3.3545 no . 6_555 H14C H28A 2.6744 no . 6_555 H16A C22 3.4496 no . 2_545 H16A C23 3.2915 no . 2_545 H16A C34 3.2875 no . 2_545 H16A H23 3.4725 no . 2_545 H16A H28A 3.4344 no . 2_545 H16A H31C 3.0611 no . 2_545 H16A H34A 3.2831 no . 2_545 H16A H34C 2.4984 no . 2_545 H16B C34 3.5960 no . 2_545 H16B H5 3.2910 no . 5_655 H16B H16B 2.8778 no . 5_655 H16B H17B 3.0806 no . 5_655 H16B H34C 2.6645 no . 2_545 H16C C14 3.5268 no . 5_655 H16C C28 3.5110 no . 2_545 H16C H5 3.4234 no . 5_655 H16C H13C 3.3058 no . 5_655 H16C H14A 3.5572 no . 5_655 H16C H14C 2.6941 no . 5_655 H16C H28A 2.6940 no . 2_545 H16C H28C 3.4910 no . 2_545 H16C H34C 3.4120 no . 2_545 H17A C13 3.4123 no . 5_655 H17A C28 3.2651 no . 6_455 H17A H13B 3.2799 no . 5_655 H17A H13C 2.6842 no . 5_655 H17A H27A 2.9888 no . 6_455 H17A H28B 2.4885 no . 6_455 H17A H28C 3.2316 no . 6_455 H17A H34B 3.2293 no . 6_555 H17A H34C 3.4873 no . 6_555 H17B C34 3.4454 no . 6_555 H17B C36 3.4818 no . 6_555 H17B H13C 3.3048 no . 5_655 H17B H16B 3.0806 no . 5_655 H17B H34B 3.2269 no . 6_555 H17B H34C 2.8334 no . 6_555 H17B H36A 3.2197 no . 6_555 H17B H36C 2.9143 no . 6_555 H17C H27A 2.8007 no . 6_455 H17C H28B 2.9655 no . 6_455 H17C H36A 3.0849 no . 6_555 H17C H36C 3.3862 no . 6_555 H18A C28 3.5080 no . 2_545 H18A H12B 3.4192 no . 1_455 H18A H13B 3.3141 no . 1_455 H18A H14A 2.9262 no . 1_455 H18A H28A 3.2207 no . 2_545 H18A H28B 2.8887 no . 6_455 H18A H28C 2.9486 no . 2_545 H18B H12B 2.9639 no . 1_455 H18B H14A 2.7829 no . 1_455 H18B H28B 2.8916 no . 6_455 H18C C31 3.3302 no . 2_545 H18C H12B 2.8761 no . 1_455 H18C H14A 3.5637 no . 1_455 H18C H30C 2.7740 no . 2_545 H18C H31C 2.3944 no . 2_545 H21 H13B 3.1485 no . 2_655 H23 H16A 3.4725 no . 2_555 H23 H32A 3.3128 no . 8_455 H23 H32C 3.5084 no . 8_455 H26A H36C 3.5333 no . 6_555 H26B C36 3.1160 no . 6_555 H26B H14A 3.4885 no . 6_455 H26B H14B 3.4338 no . 6_455 H26B H36A 3.1227 no . 6_555 H26B H36B 3.0390 no . 6_555 H26B H36C 2.6745 no . 6_555 H26C C14 3.4271 no . 6_455 H26C H14A 3.4100 no . 6_455 H26C H14B 2.9643 no . 6_455 H26C H14C 3.3545 no . 6_455 H26C H36A 3.3971 no . 6_555 H27A C17 3.3094 no . 6_555 H27A C36 3.5751 no . 1_655 H27A H17A 2.9888 no . 6_555 H27A H17C 2.8007 no . 6_555 H27A H34B 2.9507 no . 1_655 H27A H35A 3.4383 no . 1_655 H27A H36A 2.6130 no . 1_655 H27B H35A 3.1714 no . 1_655 H27B H36A 3.3539 no . 1_655 H27C H13B 3.5373 no . 2_655 H27C H34B 2.7428 no . 1_655 H27C H35A 3.0629 no . 1_655 H27C H36A 3.4054 no . 1_655 H28A C14 2.9968 no . 6_455 H28A C16 3.4879 no . 2_555 H28A H14A 2.5865 no . 6_455 H28A H14B 3.2847 no . 6_455 H28A H14C 2.6744 no . 6_455 H28A H16A 3.4344 no . 2_555 H28A H16C 2.6940 no . 2_555 H28A H18A 3.2207 no . 2_555 H28B C17 3.1179 no . 6_555 H28B C18 3.2666 no . 6_555 H28B H13B 3.5913 no . 2_655 H28B H14A 2.8533 no . 6_455 H28B H17A 2.4885 no . 6_555 H28B H17C 2.9655 no . 6_555 H28B H18A 2.8887 no . 6_555 H28B H18B 2.8916 no . 6_555 H28C C13 3.4701 no . 2_655 H28C H13B 2.5953 no . 2_655 H28C H16C 3.4910 no . 2_555 H28C H17A 3.2316 no . 6_555 H28C H18A 2.9486 no . 2_555 H30A C32 3.5468 no . 8_555 H30A H13A 3.4458 no . 2_655 H30A H31B 3.3054 no . 8_555 H30A H32B 2.7894 no . 8_555 H30A H32C 3.4585 no . 8_555 H30B C10 3.1004 no . 7_655 H30B H10A 2.6910 no . 7_655 H30B H10B 3.2147 no . 7_655 H30B H10C 2.8939 no . 7_655 H30B H12B 3.4152 no . 2_655 H30B H12C 3.1909 no . 2_655 H30B H31A 3.4555 no . 8_555 H30B H31B 2.9439 no . 8_555 H30C C12 3.2176 no . 2_655 H30C C13 3.5183 no . 2_655 H30C H12B 2.6105 no . 2_655 H30C H12C 2.9877 no . 2_655 H30C H13A 3.3267 no . 2_655 H30C H13B 2.9541 no . 2_655 H30C H18C 2.7740 no . 2_555 H31A C10 3.3392 no . 2_555 H31A H8A 3.2647 no . 2_555 H31A H10A 2.3925 no . 2_555 H31A H10C 3.0310 no . 7_655 H31A H12C 3.4837 no . 7_655 H31A H30B 3.4555 no . 8_455 H31B C10 3.5794 no . 2_555 H31B C30 3.5737 no . 8_455 H31B H10A 2.6388 no . 2_555 H31B H30A 3.3054 no . 8_455 H31B H30B 2.9439 no . 8_455 H31B H32C 3.5810 no . 8_455 H31C O1 3.5507 no . 2_555 H31C C1 3.3416 no . 2_555 H31C C6 3.4524 no . 2_555 H31C C18 3.3144 no . 2_555 H31C H8A 3.4430 no . 2_555 H31C H10A 2.9799 no . 2_555 H31C H16A 3.0611 no . 2_555 H31C H18C 2.3944 no . 2_555 H32A C35 3.3272 no . 8_555 H32A H23 3.3128 no . 8_555 H32A H34A 3.2921 no . 8_555 H32A H35A 3.5077 no . 8_555 H32A H35B 2.4080 no . 8_555 H32B H9C 3.5904 no . 8_455 H32B H30A 2.7894 no . 8_455 H32B H35B 3.4400 no . 8_555 H32C H13A 3.1369 no . 7_655 H32C H23 3.5084 no . 8_555 H32C H30A 3.4585 no . 8_455 H32C H31B 3.5810 no . 8_555 H32C H34A 2.9582 no . 8_555 H32C H35B 3.3140 no . 8_555 H34A C13 3.4878 no . 2_555 H34A C32 3.5439 no . 8_455 H34A H13A 2.8471 no . 2_555 H34A H13C 3.2283 no . 2_555 H34A H16A 3.2831 no . 2_555 H34A H32A 3.2921 no . 8_455 H34A H32C 2.9582 no . 8_455 H34B C13 3.1752 no . 2_555 H34B C17 3.5717 no . 6_455 H34B C27 3.2731 no . 1_455 H34B H13A 2.7943 no . 2_555 H34B H13B 3.4928 no . 2_555 H34B H13C 2.7821 no . 2_555 H34B H17A 3.2293 no . 6_455 H34B H17B 3.2269 no . 6_455 H34B H27A 2.9507 no . 1_455 H34B H27C 2.7428 no . 1_455 H34C C13 3.5908 no . 2_555 H34C C16 2.9862 no . 2_555 H34C C17 3.5580 no . 6_455 H34C H5 3.4033 no . 2_555 H34C H13A 3.3631 no . 2_555 H34C H13C 2.9186 no . 2_555 H34C H16A 2.4984 no . 2_555 H34C H16B 2.6645 no . 2_555 H34C H16C 3.4120 no . 2_555 H34C H17A 3.4873 no . 6_455 H34C H17B 2.8334 no . 6_455 H35A C12 3.5124 no . 1_455 H35A C27 3.4100 no . 1_455 H35A H3 3.5605 no . 1_455 H35A H8C 3.2289 no . 8_455 H35A H9B 3.0368 no . 1_455 H35A H9C 3.5958 no . 8_455 H35A H10B 3.5090 no . 8_455 H35A H12A 2.5524 no . 1_455 H35A H27A 3.4383 no . 1_455 H35A H27B 3.1714 no . 1_455 H35A H27C 3.0629 no . 1_455 H35A H32A 3.5077 no . 8_455 H35B C9 3.3704 no . 8_455 H35B C32 3.1907 no . 8_455 H35B H8C 3.1700 no . 8_455 H35B H9C 2.4022 no . 8_455 H35B H10B 3.3801 no . 8_455 H35B H32A 2.4080 no . 8_455 H35B H32B 3.4400 no . 8_455 H35B H32C 3.3140 no . 8_455 H35C C10 3.4356 no . 8_455 H35C C12 3.2700 no . 1_455 H35C H8C 3.2201 no . 8_455 H35C H9C 2.8118 no . 8_455 H35C H10B 2.5233 no . 8_455 H35C H12A 2.5494 no . 1_455 H35C H12B 3.2543 no . 1_455 H35C H12C 3.5770 no . 1_455 H36A C17 3.5121 no . 6_455 H36A C27 3.2835 no . 1_455 H36A H12A 3.2061 no . 1_455 H36A H14B 2.7241 no . 1_455 H36A H17B 3.2197 no . 6_455 H36A H17C 3.0849 no . 6_455 H36A H26B 3.1227 no . 6_455 H36A H26C 3.3971 no . 6_455 H36A H27A 2.6130 no . 1_455 H36A H27B 3.3539 no . 1_455 H36A H27C 3.4054 no . 1_455 H36B C12 3.5355 no . 1_455 H36B C14 3.5512 no . 1_455 H36B H12A 3.0030 no . 1_455 H36B H12B 3.2295 no . 1_455 H36B H14A 3.2785 no . 1_455 H36B H14B 2.9935 no . 1_455 H36B H26B 3.0390 no . 6_455 H36C C17 3.5783 no . 6_455 H36C C26 3.4262 no . 6_455 H36C H17B 2.9143 no . 6_455 H36C H17C 3.3862 no . 6_455 H36C H26A 3.5333 no . 6_455 H36C H26B 2.6745 no . 6_455 data_3 _database_code_depnum_ccdc_archive 'CCDC 898341' #TrackingRef '3.cif' _chemical_formula_sum 'C32 H51 P' _chemical_formula_moiety 'C32 H51 P' _chemical_formula_weight 466.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.188(6) _cell_length_b 10.133(4) _cell_length_c 17.471(5) _cell_angle_alpha 90.0000 _cell_angle_beta 92.519(10) _cell_angle_gamma 90.0000 _cell_volume 3039.7(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8826 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.020 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.106 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 0.979 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 18474 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_theta_max 25.33 _diffrn_reflns_theta_full 25.33 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5488 _reflns_number_gt 4124 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1730 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 5488 _refine_ls_number_parameters 302 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0901P)^2^+0.6391P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.080 _refine_diff_density_max 0.520 _refine_diff_density_min -0.290 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.24718(3) 0.24923(6) 0.32708(3) 0.0298(2) Uani 1.0 4 d . . . C1 C 0.30161(12) 0.3439(2) 0.40271(11) 0.0255(5) Uani 1.0 4 d . . . C2 C 0.33774(13) 0.2763(2) 0.46632(12) 0.0279(5) Uani 1.0 4 d . . . C3 C 0.36553(12) 0.3512(2) 0.52872(11) 0.0264(5) Uani 1.0 4 d . . . C4 C 0.36285(12) 0.4879(2) 0.53055(11) 0.0236(5) Uani 1.0 4 d . . . C5 C 0.33477(12) 0.5516(2) 0.46519(11) 0.0240(5) Uani 1.0 4 d . . . C6 C 0.30497(12) 0.4844(2) 0.40062(11) 0.0246(5) Uani 1.0 4 d . . . C7 C 0.35196(15) 0.1250(3) 0.46989(14) 0.0402(6) Uani 1.0 4 d . . . C8 C 0.39967(16) 0.0796(3) 0.40252(17) 0.0494(7) Uani 1.0 4 d . . . C9 C 0.27459(18) 0.0468(3) 0.47381(19) 0.0577(8) Uani 1.0 4 d . . . C10 C 0.40069(19) 0.0855(3) 0.54163(17) 0.0584(8) Uani 1.0 4 d . . . C11 C 0.39232(13) 0.5618(3) 0.60276(11) 0.0290(5) Uani 1.0 4 d . . . C12 C 0.47674(17) 0.5254(3) 0.62278(15) 0.0530(8) Uani 1.0 4 d . . . C13 C 0.3402(2) 0.5271(4) 0.66788(15) 0.0649(9) Uani 1.0 4 d . . . C14 C 0.38947(19) 0.7126(3) 0.59168(16) 0.0542(8) Uani 1.0 4 d . . . C15 C 0.28020(14) 0.5717(3) 0.32987(12) 0.0331(6) Uani 1.0 4 d . . . C16 C 0.32739(15) 0.5313(3) 0.25965(12) 0.0419(7) Uani 1.0 4 d . . . C17 C 0.29843(17) 0.7180(3) 0.34302(14) 0.0467(7) Uani 1.0 4 d . . . C18 C 0.19166(15) 0.5662(3) 0.31158(13) 0.0458(7) Uani 1.0 4 d . . . C19 C 0.14606(13) 0.2400(2) 0.36183(12) 0.0257(5) Uani 1.0 4 d . . . C20 C 0.08387(12) 0.1759(2) 0.32141(10) 0.0229(5) Uani 1.0 4 d . . . C21 C 0.01103(12) 0.1743(2) 0.35486(11) 0.0241(5) Uani 1.0 4 d . . . C22 C -0.00348(12) 0.22967(19) 0.42552(11) 0.0226(5) Uani 1.0 4 d . . . C23 C 0.05852(13) 0.2908(2) 0.46406(11) 0.0275(5) Uani 1.0 4 d . . . C24 C 0.13091(13) 0.2964(3) 0.43284(12) 0.0300(6) Uani 1.0 4 d . . . C25 C 0.09190(12) 0.1028(3) 0.24411(11) 0.0275(5) Uani 1.0 4 d . . . C26 C 0.12607(15) 0.1926(3) 0.18349(11) 0.0407(7) Uani 1.0 4 d . . . C27 C 0.01294(14) 0.0547(3) 0.21019(13) 0.0391(7) Uani 1.0 4 d . . . C28 C 0.14341(15) -0.0198(3) 0.25742(12) 0.0361(6) Uani 1.0 4 d . . . C29 C -0.08409(12) 0.2235(2) 0.46107(11) 0.0239(5) Uani 1.0 4 d . . . C30 C -0.11115(13) 0.3628(2) 0.48042(12) 0.0305(6) Uani 1.0 4 d . . . C31 C -0.14621(13) 0.1602(3) 0.40753(12) 0.0335(6) Uani 1.0 4 d . . . C32 C -0.07774(14) 0.1413(3) 0.53534(12) 0.0335(6) Uani 1.0 4 d . . . H3 H 0.3874 0.3061 0.5722 0.0316 Uiso 1.0 4 calc R . . H5 H 0.3358 0.6453 0.4641 0.0288 Uiso 1.0 4 calc R . . H8A H 0.4502 0.1244 0.4048 0.0593 Uiso 1.0 4 calc R . . H8B H 0.3715 0.1015 0.3542 0.0593 Uiso 1.0 4 calc R . . H8C H 0.4077 -0.0160 0.4055 0.0593 Uiso 1.0 4 calc R . . H9A H 0.2412 0.0666 0.4284 0.0693 Uiso 1.0 4 calc R . . H9B H 0.2479 0.0725 0.5200 0.0693 Uiso 1.0 4 calc R . . H9C H 0.2858 -0.0480 0.4756 0.0693 Uiso 1.0 4 calc R . . H10A H 0.3721 0.1071 0.5873 0.0701 Uiso 1.0 4 calc R . . H10B H 0.4501 0.1338 0.5430 0.0701 Uiso 1.0 4 calc R . . H10C H 0.4110 -0.0096 0.5405 0.0701 Uiso 1.0 4 calc R . . H12A H 0.4806 0.4303 0.6321 0.0636 Uiso 1.0 4 calc R . . H12B H 0.4948 0.5733 0.6690 0.0636 Uiso 1.0 4 calc R . . H12C H 0.5091 0.5494 0.5802 0.0636 Uiso 1.0 4 calc R . . H13A H 0.3578 0.5749 0.7142 0.0779 Uiso 1.0 4 calc R . . H13B H 0.3428 0.4319 0.6776 0.0779 Uiso 1.0 4 calc R . . H13C H 0.2863 0.5521 0.6538 0.0779 Uiso 1.0 4 calc R . . H14A H 0.4228 0.7376 0.5499 0.0650 Uiso 1.0 4 calc R . . H14B H 0.4081 0.7561 0.6391 0.0650 Uiso 1.0 4 calc R . . H14C H 0.3358 0.7399 0.5790 0.0650 Uiso 1.0 4 calc R . . H16A H 0.3255 0.4352 0.2534 0.0503 Uiso 1.0 4 calc R . . H16B H 0.3816 0.5595 0.2679 0.0503 Uiso 1.0 4 calc R . . H16C H 0.3048 0.5737 0.2134 0.0503 Uiso 1.0 4 calc R . . H17A H 0.3549 0.7299 0.3504 0.0561 Uiso 1.0 4 calc R . . H17B H 0.2727 0.7487 0.3887 0.0561 Uiso 1.0 4 calc R . . H17C H 0.2794 0.7691 0.2984 0.0561 Uiso 1.0 4 calc R . . H18A H 0.1788 0.6196 0.2660 0.0550 Uiso 1.0 4 calc R . . H18B H 0.1640 0.6009 0.3552 0.0550 Uiso 1.0 4 calc R . . H18C H 0.1758 0.4745 0.3020 0.0550 Uiso 1.0 4 calc R . . H21 H -0.0311 0.1325 0.3273 0.0289 Uiso 1.0 4 calc R . . H23 H 0.0513 0.3295 0.5128 0.0330 Uiso 1.0 4 calc R . . H24 H 0.1720 0.3403 0.4606 0.0359 Uiso 1.0 4 calc R . . H26A H 0.0962 0.2749 0.1799 0.0488 Uiso 1.0 4 calc R . . H26B H 0.1234 0.1478 0.1337 0.0488 Uiso 1.0 4 calc R . . H26C H 0.1805 0.2125 0.1981 0.0488 Uiso 1.0 4 calc R . . H27A H 0.0206 0.0089 0.1617 0.0469 Uiso 1.0 4 calc R . . H27B H -0.0216 0.1305 0.2010 0.0469 Uiso 1.0 4 calc R . . H27C H -0.0106 -0.0060 0.2462 0.0469 Uiso 1.0 4 calc R . . H28A H 0.1453 -0.0703 0.2097 0.0433 Uiso 1.0 4 calc R . . H28B H 0.1216 -0.0750 0.2973 0.0433 Uiso 1.0 4 calc R . . H28C H 0.1962 0.0079 0.2738 0.0433 Uiso 1.0 4 calc R . . H30A H -0.1150 0.4160 0.4336 0.0366 Uiso 1.0 4 calc R . . H30B H -0.0735 0.4033 0.5171 0.0366 Uiso 1.0 4 calc R . . H30C H -0.1623 0.3583 0.5031 0.0366 Uiso 1.0 4 calc R . . H31A H -0.1967 0.1636 0.4313 0.0402 Uiso 1.0 4 calc R . . H31B H -0.1323 0.0680 0.3981 0.0402 Uiso 1.0 4 calc R . . H31C H -0.1494 0.2083 0.3588 0.0402 Uiso 1.0 4 calc R . . H32A H -0.0636 0.0503 0.5231 0.0402 Uiso 1.0 4 calc R . . H32B H -0.1280 0.1419 0.5598 0.0402 Uiso 1.0 4 calc R . . H32C H -0.0377 0.1795 0.5703 0.0402 Uiso 1.0 4 calc R . . H1 H 0.233(2) 0.334(3) 0.2723(13) 0.095(11) Uiso 1.0 4 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.0199(4) 0.0406(4) 0.0290(4) -0.0042(3) 0.0017(3) -0.0097(3) C1 0.0157(11) 0.0319(13) 0.0289(11) -0.0016(9) 0.0014(9) -0.0046(9) C2 0.0213(13) 0.0257(12) 0.0370(12) -0.0062(10) 0.0032(10) -0.0002(9) C3 0.0220(12) 0.0295(12) 0.0275(11) 0.0003(10) 0.0002(9) 0.0067(9) C4 0.0167(11) 0.0301(12) 0.0244(10) -0.0022(9) 0.0033(9) -0.0022(9) C5 0.0212(12) 0.0223(11) 0.0287(11) 0.0006(9) 0.0033(10) 0.0009(8) C6 0.0163(12) 0.0334(13) 0.0243(10) 0.0016(9) 0.0022(9) 0.0024(9) C7 0.0367(15) 0.0227(13) 0.0609(16) -0.0025(11) 0.0003(13) -0.0002(11) C8 0.0318(15) 0.0333(15) 0.083(2) 0.0032(12) 0.0037(14) -0.0126(13) C9 0.0492(19) 0.0280(15) 0.097(3) -0.0071(13) 0.0127(17) 0.0005(14) C10 0.065(3) 0.0328(16) 0.077(2) 0.0075(14) -0.0024(17) 0.0126(13) C11 0.0247(13) 0.0357(13) 0.0264(11) -0.0000(10) 0.0002(10) -0.0054(9) C12 0.0421(17) 0.065(2) 0.0508(15) 0.0082(14) -0.0113(13) -0.0193(14) C13 0.067(3) 0.088(3) 0.0405(15) -0.0192(18) 0.0146(15) -0.0187(15) C14 0.059(2) 0.0446(17) 0.0574(17) -0.0001(15) -0.0152(15) -0.0175(13) C15 0.0285(14) 0.0460(15) 0.0246(11) 0.0035(11) 0.0010(10) 0.0071(10) C16 0.0294(14) 0.0663(18) 0.0302(12) -0.0026(13) 0.0028(11) 0.0101(12) C17 0.0575(19) 0.0433(16) 0.0392(14) 0.0071(13) 0.0001(13) 0.0183(11) C18 0.0310(15) 0.076(2) 0.0302(13) 0.0081(13) -0.0007(11) 0.0123(12) C19 0.0199(12) 0.0316(13) 0.0254(11) -0.0010(10) 0.0001(9) -0.0028(9) C20 0.0213(12) 0.0245(12) 0.0228(10) 0.0013(9) -0.0014(9) -0.0006(8) C21 0.0211(12) 0.0258(12) 0.0249(10) 0.0017(9) -0.0036(9) 0.0008(9) C22 0.0233(12) 0.0213(11) 0.0231(10) 0.0004(9) -0.0001(9) 0.0027(8) C23 0.0275(13) 0.0297(12) 0.0252(11) -0.0027(10) 0.0021(10) -0.0075(9) C24 0.0256(13) 0.0351(13) 0.0289(11) -0.0053(10) -0.0027(10) -0.0096(10) C25 0.0214(12) 0.0382(13) 0.0229(10) -0.0017(10) 0.0000(9) -0.0081(9) C26 0.0412(16) 0.0583(17) 0.0223(11) -0.0107(13) -0.0023(11) -0.0015(11) C27 0.0293(14) 0.0567(17) 0.0312(12) -0.0053(12) 0.0010(11) -0.0191(11) C28 0.0353(15) 0.0394(14) 0.0337(12) 0.0017(11) 0.0019(11) -0.0154(10) C29 0.0210(12) 0.0263(12) 0.0246(11) 0.0011(9) 0.0023(9) 0.0023(9) C30 0.0291(13) 0.0312(13) 0.0317(11) 0.0036(10) 0.0075(10) 0.0014(9) C31 0.0239(13) 0.0440(15) 0.0329(12) -0.0059(11) 0.0057(10) -0.0024(10) C32 0.0320(14) 0.0372(14) 0.0315(12) 0.0021(11) 0.0045(11) 0.0080(10) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 P1 C1 1.853(2) yes . . P1 C19 1.868(3) yes . . C1 C2 1.425(3) yes . . C1 C6 1.424(3) yes . . C2 C3 1.395(3) yes . . C2 C7 1.554(4) yes . . C3 C4 1.386(3) yes . . C4 C5 1.380(3) yes . . C4 C11 1.534(3) yes . . C5 C6 1.396(3) yes . . C6 C15 1.564(3) yes . . C7 C8 1.534(4) yes . . C7 C9 1.552(4) yes . . C7 C10 1.530(4) yes . . C11 C12 1.523(4) yes . . C11 C13 1.520(4) yes . . C11 C14 1.541(4) yes . . C15 C16 1.555(4) yes . . C15 C17 1.531(4) yes . . C15 C18 1.542(4) yes . . C19 C20 1.413(3) yes . . C19 C24 1.401(3) yes . . C20 C21 1.405(3) yes . . C20 C25 1.552(3) yes . . C21 C22 1.389(3) yes . . C22 C23 1.382(3) yes . . C22 C29 1.544(3) yes . . C23 C24 1.381(4) yes . . C25 C26 1.533(4) yes . . C25 C27 1.536(4) yes . . C25 C28 1.537(4) yes . . C29 C30 1.528(3) yes . . C29 C31 1.529(3) yes . . C29 C32 1.542(3) yes . . P1 H1 1.30(3) no . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 P1 C19 104.00(10) yes . . . P1 C1 C2 119.74(16) yes . . . P1 C1 C6 121.25(15) yes . . . C2 C1 C6 118.94(18) yes . . . C1 C2 C3 118.0(2) yes . . . C1 C2 C7 124.66(19) yes . . . C3 C2 C7 117.23(19) yes . . . C2 C3 C4 123.43(19) yes . . . C3 C4 C5 117.32(19) yes . . . C3 C4 C11 119.78(18) yes . . . C5 C4 C11 122.89(19) yes . . . C4 C5 C6 122.9(2) yes . . . C1 C6 C5 118.72(18) yes . . . C1 C6 C15 125.13(18) yes . . . C5 C6 C15 116.12(19) yes . . . C2 C7 C8 110.7(2) yes . . . C2 C7 C9 111.8(2) yes . . . C2 C7 C10 111.7(2) yes . . . C8 C7 C9 111.7(3) yes . . . C8 C7 C10 105.0(3) yes . . . C9 C7 C10 105.7(3) yes . . . C4 C11 C12 110.36(19) yes . . . C4 C11 C13 108.6(2) yes . . . C4 C11 C14 111.92(18) yes . . . C12 C11 C13 111.1(2) yes . . . C12 C11 C14 107.1(3) yes . . . C13 C11 C14 107.9(3) yes . . . C6 C15 C16 109.96(19) yes . . . C6 C15 C17 112.49(18) yes . . . C6 C15 C18 112.04(19) yes . . . C16 C15 C17 105.2(2) yes . . . C16 C15 C18 111.79(19) yes . . . C17 C15 C18 105.0(3) yes . . . P1 C19 C20 123.69(16) yes . . . P1 C19 C24 118.63(17) yes . . . C20 C19 C24 117.7(2) yes . . . C19 C20 C21 117.77(18) yes . . . C19 C20 C25 124.06(19) yes . . . C21 C20 C25 118.12(18) yes . . . C20 C21 C22 124.28(19) yes . . . C21 C22 C23 116.72(19) yes . . . C21 C22 C29 122.72(18) yes . . . C23 C22 C29 120.56(18) yes . . . C22 C23 C24 120.98(19) yes . . . C19 C24 C23 122.6(2) yes . . . C20 C25 C26 111.67(18) yes . . . C20 C25 C27 112.11(18) yes . . . C20 C25 C28 109.07(16) yes . . . C26 C25 C27 106.30(17) yes . . . C26 C25 C28 110.40(19) yes . . . C27 C25 C28 107.19(19) yes . . . C22 C29 C30 109.80(17) yes . . . C22 C29 C31 112.68(17) yes . . . C22 C29 C32 109.19(17) yes . . . C30 C29 C31 108.16(18) yes . . . C30 C29 C32 108.89(17) yes . . . C31 C29 C32 108.04(18) yes . . . C1 P1 H1 104.8(12) no . . . C19 P1 H1 97.2(15) no . . . C2 C3 H3 118.283 no . . . C4 C3 H3 118.292 no . . . C4 C5 H5 118.563 no . . . C6 C5 H5 118.543 no . . . C7 C8 H8A 109.475 no . . . C7 C8 H8B 109.460 no . . . C7 C8 H8C 109.477 no . . . H8A C8 H8B 109.470 no . . . H8A C8 H8C 109.479 no . . . H8B C8 H8C 109.465 no . . . C7 C9 H9A 109.468 no . . . C7 C9 H9B 109.465 no . . . C7 C9 H9C 109.468 no . . . H9A C9 H9B 109.473 no . . . H9A C9 H9C 109.472 no . . . H9B C9 H9C 109.481 no . . . C7 C10 H10A 109.473 no . . . C7 C10 H10B 109.462 no . . . C7 C10 H10C 109.468 no . . . H10A C10 H10B 109.469 no . . . H10A C10 H10C 109.479 no . . . H10B C10 H10C 109.477 no . . . C11 C12 H12A 109.476 no . . . C11 C12 H12B 109.472 no . . . C11 C12 H12C 109.467 no . . . H12A C12 H12B 109.475 no . . . H12A C12 H12C 109.468 no . . . H12B C12 H12C 109.469 no . . . C11 C13 H13A 109.469 no . . . C11 C13 H13B 109.466 no . . . C11 C13 H13C 109.471 no . . . H13A C13 H13B 109.468 no . . . H13A C13 H13C 109.477 no . . . H13B C13 H13C 109.477 no . . . C11 C14 H14A 109.476 no . . . C11 C14 H14B 109.463 no . . . C11 C14 H14C 109.477 no . . . H14A C14 H14B 109.462 no . . . H14A C14 H14C 109.478 no . . . H14B C14 H14C 109.471 no . . . C15 C16 H16A 109.468 no . . . C15 C16 H16B 109.464 no . . . C15 C16 H16C 109.461 no . . . H16A C16 H16B 109.474 no . . . H16A C16 H16C 109.478 no . . . H16B C16 H16C 109.482 no . . . C15 C17 H17A 109.474 no . . . C15 C17 H17B 109.473 no . . . C15 C17 H17C 109.470 no . . . H17A C17 H17B 109.468 no . . . H17A C17 H17C 109.471 no . . . H17B C17 H17C 109.471 no . . . C15 C18 H18A 109.476 no . . . C15 C18 H18B 109.475 no . . . C15 C18 H18C 109.477 no . . . H18A C18 H18B 109.468 no . . . H18A C18 H18C 109.468 no . . . H18B C18 H18C 109.462 no . . . C20 C21 H21 117.866 no . . . C22 C21 H21 117.857 no . . . C22 C23 H23 119.512 no . . . C24 C23 H23 119.504 no . . . C19 C24 H24 118.711 no . . . C23 C24 H24 118.709 no . . . C25 C26 H26A 109.473 no . . . C25 C26 H26B 109.475 no . . . C25 C26 H26C 109.471 no . . . H26A C26 H26B 109.463 no . . . H26A C26 H26C 109.470 no . . . H26B C26 H26C 109.476 no . . . C25 C27 H27A 109.477 no . . . C25 C27 H27B 109.471 no . . . C25 C27 H27C 109.478 no . . . H27A C27 H27B 109.462 no . . . H27A C27 H27C 109.474 no . . . H27B C27 H27C 109.464 no . . . C25 C28 H28A 109.469 no . . . C25 C28 H28B 109.472 no . . . C25 C28 H28C 109.468 no . . . H28A C28 H28B 109.474 no . . . H28A C28 H28C 109.473 no . . . H28B C28 H28C 109.470 no . . . C29 C30 H30A 109.467 no . . . C29 C30 H30B 109.474 no . . . C29 C30 H30C 109.472 no . . . H30A C30 H30B 109.479 no . . . H30A C30 H30C 109.461 no . . . H30B C30 H30C 109.473 no . . . C29 C31 H31A 109.476 no . . . C29 C31 H31B 109.470 no . . . C29 C31 H31C 109.468 no . . . H31A C31 H31B 109.472 no . . . H31A C31 H31C 109.482 no . . . H31B C31 H31C 109.459 no . . . C29 C32 H32A 109.470 no . . . C29 C32 H32B 109.463 no . . . C29 C32 H32C 109.474 no . . . H32A C32 H32B 109.472 no . . . H32A C32 H32C 109.469 no . . . H32B C32 H32C 109.479 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 P1 C19 C20 179.84(15) no . . . . C1 P1 C19 C24 -1.92(17) no . . . . C19 P1 C1 C2 88.79(16) no . . . . C19 P1 C1 C6 -88.08(16) no . . . . P1 C1 C2 C3 -168.30(13) no . . . . P1 C1 C2 C7 14.6(3) no . . . . P1 C1 C6 C5 168.88(13) no . . . . P1 C1 C6 C15 -13.3(3) no . . . . C2 C1 C6 C5 -8.0(3) no . . . . C2 C1 C6 C15 169.83(17) no . . . . C6 C1 C2 C3 8.6(3) no . . . . C6 C1 C2 C7 -168.42(18) no . . . . C1 C2 C3 C4 -2.9(3) no . . . . C1 C2 C7 C8 56.4(3) no . . . . C1 C2 C7 C9 -68.8(3) no . . . . C1 C2 C7 C10 173.01(19) no . . . . C3 C2 C7 C8 -120.7(2) no . . . . C3 C2 C7 C9 114.1(2) no . . . . C3 C2 C7 C10 -4.1(3) no . . . . C7 C2 C3 C4 174.36(18) no . . . . C2 C3 C4 C5 -3.5(3) no . . . . C2 C3 C4 C11 177.95(18) no . . . . C3 C4 C5 C6 4.2(3) no . . . . C3 C4 C11 C12 57.2(3) no . . . . C3 C4 C11 C13 -64.8(3) no . . . . C3 C4 C11 C14 176.27(17) no . . . . C5 C4 C11 C12 -121.3(2) no . . . . C5 C4 C11 C13 116.7(2) no . . . . C5 C4 C11 C14 -2.2(3) no . . . . C11 C4 C5 C6 -177.27(17) no . . . . C4 C5 C6 C1 1.5(3) no . . . . C4 C5 C6 C15 -176.52(17) no . . . . C1 C6 C15 C16 -57.2(3) no . . . . C1 C6 C15 C17 -174.19(18) no . . . . C1 C6 C15 C18 67.7(3) no . . . . C5 C6 C15 C16 120.65(19) no . . . . C5 C6 C15 C17 3.7(3) no . . . . C5 C6 C15 C18 -114.4(2) no . . . . P1 C19 C20 C21 178.83(13) no . . . . P1 C19 C20 C25 1.3(3) no . . . . P1 C19 C24 C23 -178.01(14) no . . . . C20 C19 C24 C23 0.3(3) no . . . . C24 C19 C20 C21 0.6(3) no . . . . C24 C19 C20 C25 -176.94(17) no . . . . C19 C20 C21 C22 -1.1(3) no . . . . C19 C20 C25 C26 -55.3(3) no . . . . C19 C20 C25 C27 -174.42(17) no . . . . C19 C20 C25 C28 67.0(3) no . . . . C21 C20 C25 C26 127.23(18) no . . . . C21 C20 C25 C27 8.1(3) no . . . . C21 C20 C25 C28 -110.48(19) no . . . . C25 C20 C21 C22 176.61(16) no . . . . C20 C21 C22 C23 0.6(3) no . . . . C20 C21 C22 C29 -178.80(17) no . . . . C21 C22 C23 C24 0.4(3) no . . . . C21 C22 C29 C30 -125.10(19) no . . . . C21 C22 C29 C31 -4.5(3) no . . . . C21 C22 C29 C32 115.59(19) no . . . . C23 C22 C29 C30 55.6(3) no . . . . C23 C22 C29 C31 176.19(16) no . . . . C23 C22 C29 C32 -63.8(3) no . . . . C29 C22 C23 C24 179.79(16) no . . . . C22 C23 C24 C19 -0.9(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C7 3.265(3) no . . P1 C8 3.355(3) no . . P1 C9 3.301(4) no . . P1 C15 3.316(3) no . . P1 C16 3.406(3) no . . P1 C18 3.358(4) no . . P1 C25 3.330(3) no . . P1 C26 3.240(3) no . . P1 C28 3.450(3) no . . C1 C4 2.831(3) no . . C1 C8 3.165(4) no . . C1 C9 3.298(4) no . . C1 C16 3.185(4) no . . C1 C18 3.303(4) no . . C1 C24 3.042(4) no . . C2 C5 2.790(4) no . . C2 C24 3.583(4) no . . C3 C6 2.776(3) no . . C3 C8 3.590(4) no . . C3 C9 3.570(4) no . . C3 C10 2.766(4) no . . C3 C12 3.033(4) no . . C3 C13 3.061(4) no . . C5 C13 3.547(4) no . . C5 C14 2.872(4) no . . C5 C16 3.594(3) no . . C5 C17 2.770(4) no . . C5 C18 3.563(4) no . . C9 C19 3.487(4) no . . C9 C24 3.585(4) no . . C18 C19 3.517(4) no . . C19 C22 2.847(4) no . . C19 C26 3.156(3) no . . C19 C28 3.201(4) no . . C20 C23 2.802(3) no . . C21 C24 2.718(3) no . . C21 C27 2.804(4) no . . C21 C28 3.504(4) no . . C21 C31 2.897(4) no . . C21 C32 3.578(3) no . . C23 C30 3.032(4) no . . C23 C32 3.096(4) no . . C18 C27 3.522(4) no . 2_555 C27 C18 3.522(4) no . 2_545 P1 H8B 2.6350 no . . P1 H9A 2.5659 no . . P1 H16A 2.6778 no . . P1 H18C 2.6193 no . . P1 H24 2.8684 no . . P1 H26A 3.5818 no . . P1 H26C 2.5109 no . . P1 H28C 2.7467 no . . C1 H3 3.2725 no . . C1 H5 3.2806 no . . C1 H8A 3.3865 no . . C1 H8B 2.8787 no . . C1 H9A 3.0366 no . . C1 H9B 3.5744 no . . C1 H16A 2.8147 no . . C1 H16B 3.5346 no . . C1 H18B 3.5901 no . . C1 H18C 3.0310 no . . C1 H24 2.4866 no . . C2 H8A 2.7287 no . . C2 H8B 2.7224 no . . C2 H8C 3.3849 no . . C2 H9A 2.7594 no . . C2 H9B 2.7659 no . . C2 H9C 3.4102 no . . C2 H10A 2.7652 no . . C2 H10B 2.7178 no . . C2 H10C 3.3927 no . . C2 H24 2.9185 no . . C3 H5 3.2198 no . . C3 H8A 3.5163 no . . C3 H9B 3.4717 no . . C3 H10A 2.6769 no . . C3 H10B 2.6455 no . . C3 H12A 2.7393 no . . C3 H12C 3.2774 no . . C3 H13B 2.7709 no . . C3 H13C 3.3219 no . . C3 H24 3.4844 no . . C4 H12A 2.6964 no . . C4 H12B 3.3552 no . . C4 H12C 2.6965 no . . C4 H13A 3.3329 no . . C4 H13B 2.6681 no . . C4 H13C 2.6529 no . . C4 H14A 2.7467 no . . C4 H14B 3.3854 no . . C4 H14C 2.7369 no . . C5 H3 3.2174 no . . C5 H12C 3.5339 no . . C5 H13C 3.4338 no . . C5 H14A 2.7986 no . . C5 H14C 2.7556 no . . C5 H16B 3.5750 no . . C5 H17A 2.7328 no . . C5 H17B 2.6056 no . . C5 H18B 3.4729 no . . C5 H24 3.5204 no . . C6 H16A 2.6586 no . . C6 H16B 2.8216 no . . C6 H16C 3.3934 no . . C6 H17A 2.7858 no . . C6 H17B 2.7417 no . . C6 H17C 3.4114 no . . C6 H18A 3.4151 no . . C6 H18B 2.7793 no . . C6 H18C 2.7514 no . . C6 H24 2.9430 no . . C6 H1 2.94(3) no . . C7 H3 2.6158 no . . C8 H9A 2.7844 no . . C8 H9B 3.3893 no . . C8 H9C 2.7107 no . . C8 H10A 3.2954 no . . C8 H10B 2.6252 no . . C8 H10C 2.5738 no . . C9 H8A 3.3923 no . . C9 H8B 2.7853 no . . C9 H8C 2.7021 no . . C9 H10A 2.6125 no . . C9 H10B 3.3200 no . . C9 H10C 2.6345 no . . C9 H24 3.4594 no . . C10 H3 2.3119 no . . C10 H8A 2.6030 no . . C10 H8B 3.2952 no . . C10 H8C 2.5983 no . . C10 H9A 3.3158 no . . C10 H9B 2.6395 no . . C10 H9C 2.6189 no . . C11 H3 2.6453 no . . C11 H5 2.7061 no . . C12 H3 2.8206 no . . C12 H13A 2.6967 no . . C12 H13B 2.7043 no . . C12 H13C 3.3512 no . . C12 H14A 2.6451 no . . C12 H14B 2.6393 no . . C12 H14C 3.3191 no . . C13 H3 2.9302 no . . C13 H12A 2.7047 no . . C13 H12B 2.6977 no . . C13 H12C 3.3508 no . . C13 H14A 3.3267 no . . C13 H14B 2.6559 no . . C13 H14C 2.6564 no . . C14 H5 2.4707 no . . C14 H12A 3.3224 no . . C14 H12B 2.6221 no . . C14 H12C 2.6535 no . . C14 H13A 2.6322 no . . C14 H13B 3.3302 no . . C14 H13C 2.6702 no . . C15 H5 2.6021 no . . C15 H1 2.72(3) no . . C16 H17A 2.5921 no . . C16 H17B 3.3180 no . . C16 H17C 2.6449 no . . C16 H18A 2.7128 no . . C16 H18B 3.4024 no . . C16 H18C 2.7984 no . . C16 H1 2.59(3) no . . C17 H5 2.3044 no . . C17 H16A 3.3081 no . . C17 H16B 2.5522 no . . C17 H16C 2.7016 no . . C17 H18A 2.6054 no . . C17 H18B 2.6136 no . . C17 H18C 3.3026 no . . C18 H16A 2.8791 no . . C18 H16B 3.3867 no . . C18 H16C 2.6497 no . . C18 H17A 3.3031 no . . C18 H17B 2.6483 no . . C18 H17C 2.5660 no . . C18 H24 3.4943 no . . C18 H1 2.56(3) no . . C19 H9A 2.6350 no . . C19 H18C 2.6554 no . . C19 H21 3.2640 no . . C19 H23 3.2875 no . . C19 H26A 3.2745 no . . C19 H26C 2.9601 no . . C19 H28B 3.4051 no . . C19 H28C 2.9591 no . . C20 H9A 3.4033 no . . C20 H18C 3.4378 no . . C20 H24 3.2654 no . . C20 H26A 2.6847 no . . C20 H26B 3.3896 no . . C20 H26C 2.8026 no . . C20 H27A 3.4008 no . . C20 H27B 2.7548 no . . C20 H27C 2.7514 no . . C20 H28A 3.3653 no . . C20 H28B 2.6620 no . . C20 H28C 2.7311 no . . C20 H1 3.17(3) no . . C21 H23 3.2240 no . . C21 H26A 3.5938 no . . C21 H27B 2.7577 no . . C21 H27C 2.6486 no . . C21 H28B 3.3427 no . . C21 H30A 3.5840 no . . C21 H31B 2.8210 no . . C21 H31C 2.7833 no . . C21 H32A 3.4913 no . . C22 H24 3.2512 no . . C22 H30A 2.6986 no . . C22 H30B 2.6968 no . . C22 H30C 3.3624 no . . C22 H31A 3.3944 no . . C22 H31B 2.7783 no . . C22 H31C 2.7276 no . . C22 H32A 2.7258 no . . C22 H32B 3.3640 no . . C22 H32C 2.6711 no . . C23 H21 3.2130 no . . C23 H30A 3.2635 no . . C23 H30B 2.7374 no . . C23 H32A 3.4052 no . . C23 H32C 2.7789 no . . C24 H9A 3.0056 no . . C24 H9B 3.3525 no . . C24 H18B 3.4284 no . . C24 H18C 3.0391 no . . C24 H1 3.40(3) no . . C25 H21 2.6347 no . . C25 H1 3.39(3) no . . C26 H27A 2.6142 no . . C26 H27B 2.6460 no . . C26 H27C 3.3156 no . . C26 H28A 2.7201 no . . C26 H28B 3.3646 no . . C26 H28C 2.6978 no . . C26 H1 2.75(3) no . . C27 H21 2.3494 no . . C27 H26A 2.7148 no . . C27 H26B 2.5497 no . . C27 H26C 3.3094 no . . C27 H28A 2.6033 no . . C27 H28B 2.6981 no . . C27 H28C 3.3276 no . . C28 H9A 3.4737 no . . C28 H26A 3.3628 no . . C28 H26B 2.7578 no . . C28 H26C 2.6608 no . . C28 H27A 2.6505 no . . C28 H27B 3.3301 no . . C28 H27C 2.6488 no . . C29 H21 2.7066 no . . C29 H23 2.6826 no . . C30 H23 2.8436 no . . C30 H31A 2.6194 no . . C30 H31B 3.3280 no . . C30 H31C 2.6966 no . . C30 H32A 3.3460 no . . C30 H32B 2.6559 no . . C30 H32C 2.7088 no . . C31 H21 2.4904 no . . C31 H30A 2.6815 no . . C31 H30B 3.3291 no . . C31 H30C 2.6328 no . . C31 H32A 2.6607 no . . C31 H32B 2.6721 no . . C31 H32C 3.3378 no . . C32 H23 2.9642 no . . C32 H30A 3.3495 no . . C32 H30B 2.6759 no . . C32 H30C 2.6816 no . . C32 H31A 2.6850 no . . C32 H31B 2.6423 no . . C32 H31C 3.3398 no . . H3 H9B 3.4630 no . . H3 H10A 2.0521 no . . H3 H10B 2.1263 no . . H3 H10C 3.2746 no . . H3 H12A 2.2573 no . . H3 H12C 3.2323 no . . H3 H13B 2.3934 no . . H3 H13C 3.3883 no . . H5 H13C 3.5836 no . . H5 H14A 2.2716 no . . H5 H14B 3.4382 no . . H5 H14C 2.2247 no . . H5 H17A 2.2017 no . . H5 H17B 1.9703 no . . H5 H17C 3.2629 no . . H5 H18B 3.4702 no . . H8A H9C 3.5880 no . . H8A H10A 3.5184 no . . H8A H10B 2.4169 no . . H8A H10C 2.8390 no . . H8B H9A 2.6613 no . . H8B H9C 3.0391 no . . H8B H10B 3.5250 no . . H8B H10C 3.4827 no . . H8B H28C 3.4034 no . . H8B H1 3.6000 no . . H8C H9A 3.0254 no . . H8C H9B 3.5810 no . . H8C H9C 2.4928 no . . H8C H10A 3.4910 no . . H8C H10B 2.9071 no . . H8C H10C 2.3570 no . . H9A H10A 3.5214 no . . H9A H10C 3.5288 no . . H9A H24 3.0790 no . . H9A H28B 3.3334 no . . H9A H28C 2.8391 no . . H9B H10A 2.4176 no . . H9B H10B 3.5362 no . . H9B H10C 2.9305 no . . H9B H24 3.1652 no . . H9C H10A 2.8683 no . . H9C H10B 3.5304 no . . H9C H10C 2.4191 no . . H10B H12A 3.4133 no . . H12A H13A 2.9888 no . . H12A H13B 2.5326 no . . H12A H13C 3.5959 no . . H12A H14A 3.5526 no . . H12A H14B 3.5335 no . . H12B H13A 2.5169 no . . H12B H13B 2.9896 no . . H12B H13C 3.5870 no . . H12B H14A 2.8987 no . . H12B H14B 2.4197 no . . H12B H14C 3.5233 no . . H12C H13A 3.5860 no . . H12C H13B 3.5950 no . . H12C H14A 2.4595 no . . H12C H14B 2.9362 no . . H12C H14C 3.5500 no . . H13A H14A 3.5336 no . . H13A H14B 2.4378 no . . H13A H14C 2.9054 no . . H13B H14B 3.5459 no . . H13B H14C 3.5642 no . . H13C H14A 3.5628 no . . H13C H14B 2.9607 no . . H13C H14C 2.4792 no . . H14C H17B 3.4522 no . . H16A H17A 3.4592 no . . H16A H17C 3.5702 no . . H16A H18A 3.1530 no . . H16A H18C 2.7721 no . . H16A H26C 3.4670 no . . H16A H1 1.9314 no . . H16B H17A 2.3082 no . . H16B H17B 3.4620 no . . H16B H17C 2.8226 no . . H16B H18A 3.5378 no . . H16B H1 3.4305 no . . H16C H17A 2.9646 no . . H16C H17C 2.5243 no . . H16C H18A 2.4337 no . . H16C H18B 3.5477 no . . H16C H18C 2.9353 no . . H16C H1 2.9309 no . . H17A H18A 3.4904 no . . H17A H18B 3.5347 no . . H17B H18A 2.9341 no . . H17B H18B 2.4454 no . . H17B H18C 3.5450 no . . H17C H18A 2.3488 no . . H17C H18B 2.8267 no . . H17C H18C 3.4770 no . . H18A H1 3.0414 no . . H18B H24 3.2196 no . . H18B H1 3.3124 no . . H18C H24 3.0908 no . . H18C H26A 3.2031 no . . H18C H26C 3.2191 no . . H18C H1 1.8194 no . . H21 H27A 3.3107 no . . H21 H27B 2.2206 no . . H21 H27C 2.0365 no . . H21 H28B 3.4214 no . . H21 H31A 3.4590 no . . H21 H31B 2.2737 no . . H21 H31C 2.2650 no . . H21 H32A 3.5870 no . . H23 H24 2.3057 no . . H23 H30A 3.2408 no . . H23 H30B 2.2759 no . . H23 H32A 3.4590 no . . H23 H32C 2.4073 no . . H24 H1 3.4978 no . . H26A H27A 3.0024 no . . H26A H27B 2.5375 no . . H26A H28C 3.5662 no . . H26A H1 2.8574 no . . H26B H27A 2.3270 no . . H26B H27B 2.8072 no . . H26B H27C 3.4627 no . . H26B H28A 2.5965 no . . H26B H28C 3.0489 no . . H26B H1 3.5453 no . . H26C H27A 3.4729 no . . H26C H27B 3.5747 no . . H26C H28A 2.9378 no . . H26C H28B 3.5593 no . . H26C H28C 2.4683 no . . H26C H1 1.9767 no . . H27A H28A 2.4038 no . . H27A H28B 2.9974 no . . H27A H28C 3.5246 no . . H27B H28A 3.5144 no . . H27B H28B 3.5863 no . . H27C H28A 2.8557 no . . H27C H28B 2.5036 no . . H27C H28C 3.5680 no . . H27C H31B 3.5303 no . . H28C H1 3.3647 no . . H30A H31A 2.9169 no . . H30A H31B 3.5899 no . . H30A H31C 2.5324 no . . H30A H32B 3.5600 no . . H30A H32C 3.5973 no . . H30B H31A 3.5142 no . . H30B H31C 3.5959 no . . H30B H32A 3.5829 no . . H30B H32B 2.9180 no . . H30B H32C 2.5184 no . . H30C H31A 2.3973 no . . H30C H31B 3.5162 no . . H30C H31C 2.9588 no . . H30C H32A 3.5620 no . . H30C H32B 2.4677 no . . H30C H32C 3.0048 no . . H31A H32A 2.9670 no . . H31A H32B 2.5006 no . . H31A H32C 3.5795 no . . H31B H32A 2.4426 no . . H31B H32B 2.9212 no . . H31B H32C 3.5415 no . . H31C H32A 3.5498 no . . H31C H32B 3.5787 no . . C1 H12C 3.4279 no . 3_666 C2 H12C 3.3002 no . 3_666 C3 H12C 3.1036 no . 3_666 C4 H12C 3.0162 no . 3_666 C5 H12C 3.0097 no . 3_666 C5 H30C 3.1747 no . 3_566 C6 H12C 3.2160 no . 3_666 C6 H30C 3.4284 no . 3_566 C8 H10B 3.4680 no . 3_656 C8 H10C 3.4351 no . 3_656 C9 H17B 3.3660 no . 1_545 C9 H31A 3.0458 no . 3_556 C9 H31B 3.5817 no . 3_556 C9 H32B 3.1973 no . 3_556 C10 H8A 3.4285 no . 3_656 C10 H8C 3.4537 no . 3_656 C10 H14A 3.5484 no . 1_545 C12 H16B 3.1470 no . 3_666 C13 H8B 3.5255 no . 4_555 C13 H17C 3.2809 no . 4_565 C13 H28A 3.4874 no . 4_555 C13 H28C 3.1742 no . 4_555 C14 H8A 3.2104 no . 3_666 C14 H9C 3.5858 no . 1_565 C14 H10C 2.9822 no . 1_565 C14 H16C 3.4066 no . 4_565 C14 H31A 3.5486 no . 3_566 C16 H10A 3.4389 no . 4_554 C16 H12B 3.4184 no . 3_666 C16 H14B 3.3552 no . 4_564 C17 H8C 3.4354 no . 1_565 C17 H9C 3.3281 no . 1_565 C17 H13A 3.2722 no . 4_564 C18 H27B 2.9930 no . 2_555 C18 H27C 3.3117 no . 2_555 C18 H30C 3.3872 no . 3_566 C18 H31C 3.3579 no . 2_555 C20 H32A 3.5833 no . 3_556 C21 H27A 3.4441 no . 2_555 C21 H32A 3.2204 no . 3_556 C22 H27A 3.2207 no . 2_555 C22 H32A 3.1765 no . 3_556 C23 H26B 3.1822 no . 4_555 C23 H27A 3.3612 no . 2_555 C23 H30A 3.5804 no . 3_566 C23 H30B 3.1262 no . 3_566 C23 H32A 3.4640 no . 3_556 C24 H26B 3.5629 no . 4_555 C24 H30B 3.3271 no . 3_566 C26 H23 3.2038 no . 4_554 C26 H30A 3.4699 no . 2_545 C27 H18A 3.4043 no . 2_545 C27 H18B 3.2358 no . 2_545 C27 H18C 3.3424 no . 2_545 C27 H30A 3.4277 no . 2_545 C28 H13C 3.1325 no . 4_554 C28 H17C 3.2257 no . 1_545 C28 H30A 3.4135 no . 2_545 C28 H31C 3.4274 no . 2_545 C28 H32B 3.4451 no . 3_556 C30 H18B 3.0731 no . 3_566 C30 H23 3.2841 no . 3_566 C30 H24 3.3621 no . 3_566 C30 H26B 3.5108 no . 2_555 C30 H27A 3.3342 no . 2_555 C30 H28A 3.4155 no . 2_555 C31 H9B 3.2273 no . 3_556 C31 H9C 3.4136 no . 3_556 C31 H14C 3.4296 no . 3_566 C31 H16C 3.4865 no . 2_545 C31 H18A 3.0863 no . 2_545 C31 H28A 3.4144 no . 2_555 C32 H9A 3.5892 no . 3_556 C32 H18B 3.5963 no . 3_566 C32 H28B 3.1255 no . 3_556 C32 H32A 3.3053 no . 3_556 H3 H12C 3.5783 no . 3_666 H5 H9C 3.2329 no . 1_565 H5 H12C 3.4317 no . 3_666 H5 H30C 3.0617 no . 3_566 H8A C10 3.4285 no . 3_656 H8A C14 3.2104 no . 3_666 H8A H10B 3.2355 no . 3_656 H8A H10C 2.7848 no . 3_656 H8A H12B 3.4700 no . 3_666 H8A H12C 3.3856 no . 3_666 H8A H14A 2.6824 no . 3_666 H8A H14B 2.8537 no . 3_666 H8B C13 3.5255 no . 4_554 H8B H13A 3.0298 no . 4_554 H8B H13B 3.1213 no . 4_554 H8C C10 3.4537 no . 3_656 H8C C17 3.4354 no . 1_545 H8C H10B 2.8299 no . 3_656 H8C H10C 3.2263 no . 3_656 H8C H13A 3.4658 no . 4_554 H8C H14A 3.5505 no . 1_545 H8C H17A 2.8820 no . 1_545 H8C H17B 3.3301 no . 1_545 H8C H17C 3.5699 no . 1_545 H9A C32 3.5892 no . 3_556 H9A H17B 3.3435 no . 1_545 H9A H31A 3.4919 no . 3_556 H9A H32A 3.4154 no . 3_556 H9A H32B 2.8850 no . 3_556 H9B C31 3.2273 no . 3_556 H9B H31A 2.6997 no . 3_556 H9B H31B 2.8777 no . 3_556 H9B H32A 3.4561 no . 3_556 H9B H32B 3.2654 no . 3_556 H9C C14 3.5858 no . 1_545 H9C C17 3.3281 no . 1_545 H9C C31 3.4136 no . 3_556 H9C H5 3.2329 no . 1_545 H9C H14A 3.4175 no . 1_545 H9C H14C 2.9128 no . 1_545 H9C H17A 3.3892 no . 1_545 H9C H17B 2.5625 no . 1_545 H9C H31A 2.5654 no . 3_556 H9C H31B 3.5204 no . 3_556 H9C H32B 2.9161 no . 3_556 H10A C16 3.4389 no . 4_555 H10A H16A 3.0741 no . 4_555 H10A H16B 3.5755 no . 4_555 H10A H16C 3.1264 no . 4_555 H10B C8 3.4680 no . 3_656 H10B H8A 3.2355 no . 3_656 H10B H8C 2.8299 no . 3_656 H10B H10B 3.5735 no . 3_656 H10B H10C 3.1168 no . 3_656 H10B H14A 3.0693 no . 3_666 H10C C8 3.4351 no . 3_656 H10C C14 2.9822 no . 1_545 H10C H8A 2.7848 no . 3_656 H10C H8C 3.2263 no . 3_656 H10C H10B 3.1168 no . 3_656 H10C H10C 3.4323 no . 3_656 H10C H14A 2.5751 no . 1_545 H10C H14B 2.9349 no . 1_545 H10C H14C 2.9402 no . 1_545 H12A H16B 2.8815 no . 3_666 H12A H17A 3.2629 no . 3_666 H12B C16 3.4184 no . 3_666 H12B H8A 3.4700 no . 3_666 H12B H16A 3.3204 no . 3_666 H12B H16B 2.7077 no . 3_666 H12C C1 3.4279 no . 3_666 H12C C2 3.3002 no . 3_666 H12C C3 3.1036 no . 3_666 H12C C4 3.0162 no . 3_666 H12C C5 3.0097 no . 3_666 H12C C6 3.2160 no . 3_666 H12C H3 3.5783 no . 3_666 H12C H5 3.4317 no . 3_666 H12C H8A 3.3856 no . 3_666 H12C H12C 2.9779 no . 3_666 H12C H16B 3.3689 no . 3_666 H13A C17 3.2722 no . 4_565 H13A H8B 3.0298 no . 4_555 H13A H8C 3.4658 no . 4_555 H13A H17A 3.0955 no . 4_565 H13A H17C 2.5786 no . 4_565 H13A H28C 3.1231 no . 4_555 H13B H8B 3.1213 no . 4_555 H13B H26C 3.1834 no . 4_555 H13B H28C 3.1488 no . 4_555 H13C C28 3.1325 no . 4_555 H13C H17C 3.1152 no . 4_565 H13C H26B 3.4622 no . 4_555 H13C H26C 3.3501 no . 4_555 H13C H28A 2.6602 no . 4_555 H13C H28C 2.7300 no . 4_555 H13C H30A 3.2725 no . 3_566 H13C H30C 3.5167 no . 3_566 H13C H31A 3.5608 no . 3_566 H13C H31C 3.3813 no . 3_566 H14A C10 3.5484 no . 1_565 H14A H8A 2.6824 no . 3_666 H14A H8C 3.5505 no . 1_565 H14A H9C 3.4175 no . 1_565 H14A H10B 3.0693 no . 3_666 H14A H10C 2.5751 no . 1_565 H14B C16 3.3552 no . 4_565 H14B H8A 2.8537 no . 3_666 H14B H10C 2.9349 no . 1_565 H14B H16B 2.9751 no . 4_565 H14B H16C 2.8311 no . 4_565 H14C C31 3.4296 no . 3_566 H14C H9C 2.9128 no . 1_565 H14C H10C 2.9402 no . 1_565 H14C H16C 3.0782 no . 4_565 H14C H30C 3.4003 no . 3_566 H14C H31A 2.5807 no . 3_566 H14C H31C 3.4665 no . 3_566 H16A H10A 3.0741 no . 4_554 H16A H12B 3.3204 no . 3_666 H16B C12 3.1470 no . 3_666 H16B H10A 3.5755 no . 4_554 H16B H12A 2.8815 no . 3_666 H16B H12B 2.7077 no . 3_666 H16B H12C 3.3689 no . 3_666 H16B H14B 2.9751 no . 4_564 H16C C14 3.4066 no . 4_564 H16C C31 3.4865 no . 2_555 H16C H10A 3.1264 no . 4_554 H16C H14B 2.8311 no . 4_564 H16C H14C 3.0782 no . 4_564 H16C H31A 3.2035 no . 2_555 H16C H31B 3.4764 no . 2_555 H16C H31C 3.2075 no . 2_555 H17A H8C 2.8820 no . 1_565 H17A H9C 3.3892 no . 1_565 H17A H12A 3.2629 no . 3_666 H17A H13A 3.0955 no . 4_564 H17B C9 3.3660 no . 1_565 H17B H8C 3.3301 no . 1_565 H17B H9A 3.3435 no . 1_565 H17B H9C 2.5625 no . 1_565 H17B H28B 3.4817 no . 1_565 H17B H28C 3.5245 no . 1_565 H17B H30C 2.9448 no . 3_566 H17B H31A 3.5692 no . 3_566 H17B H32B 2.9026 no . 3_566 H17C C13 3.2809 no . 4_564 H17C C28 3.2257 no . 1_565 H17C H8C 3.5699 no . 1_565 H17C H13A 2.5786 no . 4_564 H17C H13C 3.1152 no . 4_564 H17C H28A 3.1703 no . 1_565 H17C H28B 3.1374 no . 1_565 H17C H28C 2.8335 no . 1_565 H17C H31C 3.5180 no . 2_555 H18A C27 3.4043 no . 2_555 H18A C31 3.0863 no . 2_555 H18A H21 2.9603 no . 2_555 H18A H27B 2.7896 no . 2_555 H18A H27C 3.1583 no . 2_555 H18A H28A 3.3353 no . 1_565 H18A H28B 3.2995 no . 1_565 H18A H31A 3.5034 no . 2_555 H18A H31B 2.9885 no . 2_555 H18A H31C 2.3923 no . 2_555 H18B C27 3.2358 no . 2_555 H18B C30 3.0731 no . 3_566 H18B C32 3.5963 no . 3_566 H18B H27A 3.3088 no . 2_555 H18B H27B 2.6140 no . 2_555 H18B H27C 3.2953 no . 2_555 H18B H28B 3.5032 no . 1_565 H18B H30B 2.7771 no . 3_566 H18B H30C 2.5131 no . 3_566 H18B H32B 3.0763 no . 3_566 H18B H32C 3.4079 no . 3_566 H18C C27 3.3424 no . 2_555 H18C H27A 3.4806 no . 2_555 H18C H27B 3.0845 no . 2_555 H18C H27C 2.9337 no . 2_555 H21 H18A 2.9603 no . 2_545 H21 H32A 3.5401 no . 3_556 H23 C26 3.2038 no . 4_555 H23 C30 3.2841 no . 3_566 H23 H26A 3.1694 no . 4_555 H23 H26B 2.4138 no . 4_555 H23 H27A 3.1385 no . 4_555 H23 H27B 3.5934 no . 4_555 H23 H30A 2.9398 no . 3_566 H23 H30B 2.7861 no . 3_566 H24 C30 3.3621 no . 3_566 H24 H26B 3.1754 no . 4_555 H24 H30A 3.2614 no . 3_566 H24 H30B 3.1343 no . 3_566 H24 H30C 3.1254 no . 3_566 H26A H23 3.1694 no . 4_554 H26A H27C 2.9875 no . 2_555 H26A H31B 3.3374 no . 2_555 H26A H32C 2.9638 no . 4_554 H26B C23 3.1822 no . 4_554 H26B C24 3.5629 no . 4_554 H26B C30 3.5108 no . 2_545 H26B H13C 3.4622 no . 4_554 H26B H23 2.4138 no . 4_554 H26B H24 3.1754 no . 4_554 H26B H30A 2.6279 no . 2_545 H26B H32C 3.4182 no . 4_554 H26C H13B 3.1834 no . 4_554 H26C H13C 3.3501 no . 4_554 H27A C21 3.4441 no . 2_545 H27A C22 3.2207 no . 2_545 H27A C23 3.3612 no . 2_545 H27A C30 3.3342 no . 2_545 H27A H18B 3.3088 no . 2_545 H27A H18C 3.4806 no . 2_545 H27A H23 3.1385 no . 4_554 H27A H30A 2.5546 no . 2_545 H27A H30B 3.4600 no . 2_545 H27A H30B 3.0718 no . 4_554 H27B C18 2.9930 no . 2_545 H27B H18A 2.7896 no . 2_545 H27B H18B 2.6140 no . 2_545 H27B H18C 3.0845 no . 2_545 H27B H23 3.5934 no . 4_554 H27B H28B 3.4445 no . 2_555 H27B H30B 3.3151 no . 4_554 H27B H32C 2.9903 no . 4_554 H27C C18 3.3117 no . 2_545 H27C H18A 3.1583 no . 2_545 H27C H18B 3.2953 no . 2_545 H27C H18C 2.9337 no . 2_545 H27C H26A 2.9875 no . 2_545 H28A C13 3.4874 no . 4_554 H28A C30 3.4155 no . 2_545 H28A C31 3.4144 no . 2_545 H28A H13C 2.6602 no . 4_554 H28A H17C 3.1703 no . 1_545 H28A H18A 3.3353 no . 1_545 H28A H30A 2.5376 no . 2_545 H28A H31C 2.5456 no . 2_545 H28B C32 3.1255 no . 3_556 H28B H17B 3.4817 no . 1_545 H28B H17C 3.1374 no . 1_545 H28B H18A 3.2995 no . 1_545 H28B H18B 3.5032 no . 1_545 H28B H27B 3.4445 no . 2_545 H28B H31C 3.5498 no . 2_545 H28B H32A 3.3451 no . 3_556 H28B H32B 2.5847 no . 3_556 H28B H32C 2.9747 no . 3_556 H28C C13 3.1742 no . 4_554 H28C H13A 3.1231 no . 4_554 H28C H13B 3.1488 no . 4_554 H28C H13C 2.7300 no . 4_554 H28C H17B 3.5245 no . 1_545 H28C H17C 2.8335 no . 1_545 H28C H32B 3.5248 no . 3_556 H30A C23 3.5804 no . 3_566 H30A C26 3.4699 no . 2_555 H30A C27 3.4277 no . 2_555 H30A C28 3.4135 no . 2_555 H30A H13C 3.2725 no . 3_566 H30A H23 2.9398 no . 3_566 H30A H24 3.2614 no . 3_566 H30A H26B 2.6279 no . 2_555 H30A H27A 2.5546 no . 2_555 H30A H28A 2.5376 no . 2_555 H30B C23 3.1262 no . 3_566 H30B C24 3.3271 no . 3_566 H30B H18B 2.7771 no . 3_566 H30B H23 2.7861 no . 3_566 H30B H24 3.1343 no . 3_566 H30B H27A 3.4600 no . 2_555 H30B H27A 3.0718 no . 4_555 H30B H27B 3.3151 no . 4_555 H30B H30B 3.2731 no . 3_566 H30C C5 3.1747 no . 3_566 H30C C6 3.4284 no . 3_566 H30C C18 3.3872 no . 3_566 H30C H5 3.0617 no . 3_566 H30C H13C 3.5167 no . 3_566 H30C H14C 3.4003 no . 3_566 H30C H17B 2.9448 no . 3_566 H30C H18B 2.5131 no . 3_566 H30C H24 3.1254 no . 3_566 H31A C9 3.0458 no . 3_556 H31A C14 3.5486 no . 3_566 H31A H9A 3.4919 no . 3_556 H31A H9B 2.6997 no . 3_556 H31A H9C 2.5654 no . 3_556 H31A H13C 3.5608 no . 3_566 H31A H14C 2.5807 no . 3_566 H31A H16C 3.2035 no . 2_545 H31A H17B 3.5692 no . 3_566 H31A H18A 3.5034 no . 2_545 H31B C9 3.5817 no . 3_556 H31B H9B 2.8777 no . 3_556 H31B H9C 3.5204 no . 3_556 H31B H16C 3.4764 no . 2_545 H31B H18A 2.9885 no . 2_545 H31B H26A 3.3374 no . 2_545 H31C C18 3.3579 no . 2_545 H31C C28 3.4274 no . 2_555 H31C H13C 3.3813 no . 3_566 H31C H14C 3.4665 no . 3_566 H31C H16C 3.2075 no . 2_545 H31C H17C 3.5180 no . 2_545 H31C H18A 2.3923 no . 2_545 H31C H28A 2.5456 no . 2_555 H31C H28B 3.5498 no . 2_555 H32A C20 3.5833 no . 3_556 H32A C21 3.2204 no . 3_556 H32A C22 3.1765 no . 3_556 H32A C23 3.4640 no . 3_556 H32A C32 3.3053 no . 3_556 H32A H9A 3.4154 no . 3_556 H32A H9B 3.4561 no . 3_556 H32A H21 3.5401 no . 3_556 H32A H28B 3.3451 no . 3_556 H32A H32A 2.5724 no . 3_556 H32A H32C 3.3700 no . 3_556 H32B C9 3.1973 no . 3_556 H32B C28 3.4451 no . 3_556 H32B H9A 2.8850 no . 3_556 H32B H9B 3.2654 no . 3_556 H32B H9C 2.9161 no . 3_556 H32B H17B 2.9026 no . 3_566 H32B H18B 3.0763 no . 3_566 H32B H28B 2.5847 no . 3_556 H32B H28C 3.5248 no . 3_556 H32C H18B 3.4079 no . 3_566 H32C H26A 2.9638 no . 4_555 H32C H26B 3.4182 no . 4_555 H32C H27B 2.9903 no . 4_555 H32C H28B 2.9747 no . 3_556 H32C H32A 3.3700 no . 3_556 data_4 _database_code_depnum_ccdc_archive 'CCDC 898342' #TrackingRef '4.cif' _chemical_formula_sum 'C37 H61 O P' _chemical_formula_moiety 'C37 H61 O P' _chemical_formula_weight 552.86 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.039(4) _cell_length_b 10.854(5) _cell_length_c 14.610(6) _cell_angle_alpha 90.0000 _cell_angle_beta 100.892(10) _cell_angle_gamma 90.0000 _cell_volume 1719.0(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6582 _cell_measurement_theta_min 2.13 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.068 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 612.00 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.536 _exptl_absorpt_correction_T_max 0.995 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 10779 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_theta_max 25.38 _diffrn_reflns_theta_full 25.38 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5639 _reflns_number_gt 5048 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0765 _refine_ls_wR_factor_ref 0.2115 _refine_ls_number_restraints 7 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5639 _refine_ls_number_parameters 352 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1006P)^2^+1.2061P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.013 _refine_diff_density_max 1.070 _refine_diff_density_min -0.440 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2339 Friedel Pairs' _refine_ls_abs_structure_Flack 0.57(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.51156(9) 0.22521(10) 0.29443(7) 0.0270(3) Uani 1.0 2 d . . . O1 O 0.5595(3) 0.1931(4) 0.3965(3) 0.0475(10) Uani 1.0 2 d . . . C1 C 0.6040(4) 0.3545(5) 0.2597(3) 0.0316(10) Uani 1.0 2 d . . . C2 C 0.7206(4) 0.3785(4) 0.3218(3) 0.0261(9) Uani 1.0 2 d . . . C3 C 0.7612(4) 0.4997(5) 0.3320(3) 0.0299(10) Uani 1.0 2 d . . . C4 C 0.7045(4) 0.5973(5) 0.2798(4) 0.0335(10) Uani 1.0 2 d . . . C5 C 0.6133(4) 0.5664(5) 0.2054(4) 0.0371(11) Uani 1.0 2 d . . . C6 C 0.5630(4) 0.4478(5) 0.1915(3) 0.0304(10) Uani 1.0 2 d . . . C7 C 0.8147(4) 0.2834(4) 0.3757(3) 0.0316(10) Uani 1.0 2 d . . . C8 C 0.7997(4) 0.1491(5) 0.3422(4) 0.0348(11) Uani 1.0 2 d . . . C9 C 0.8136(6) 0.2890(6) 0.4813(4) 0.0506(14) Uani 1.0 2 d . . . C10 C 0.9451(5) 0.3189(6) 0.3612(5) 0.0583(16) Uani 1.0 2 d . . . C11 C 0.7436(5) 0.7328(6) 0.3009(4) 0.0460(12) Uani 1.0 2 d . . . C12 C 0.8622(9) 0.7416(12) 0.3760(8) 0.125(4) Uani 1.0 2 d . . . C13 C 0.7407(12) 0.8053(8) 0.2160(5) 0.123(5) Uani 1.0 2 d . . . C14 C 0.6546(12) 0.7891(8) 0.3573(8) 0.136(5) Uani 1.0 2 d . . . C15 C 0.4829(4) 0.4295(5) 0.0906(3) 0.0319(10) Uani 1.0 2 d . . . C16 C 0.4224(5) 0.3042(5) 0.0695(4) 0.0395(11) Uani 1.0 2 d . . . C17 C 0.3842(4) 0.5297(5) 0.0662(4) 0.0397(12) Uani 1.0 2 d . . . C18 C 0.5754(5) 0.4427(6) 0.0246(4) 0.0423(12) Uani 1.0 2 d . . . C19 C 0.3445(4) 0.2618(4) 0.2714(3) 0.0280(9) Uani 1.0 2 d . . . C20 C 0.2935(4) 0.3840(4) 0.2713(3) 0.0296(10) Uani 1.0 2 d . . . C21 C 0.1830(4) 0.4092(5) 0.2112(3) 0.0325(10) Uani 1.0 2 d . . . C22 C 0.1163(4) 0.3213(4) 0.1518(3) 0.0293(10) Uani 1.0 2 d . . . C23 C 0.1538(4) 0.2001(4) 0.1701(3) 0.0296(10) Uani 1.0 2 d . . . C24 C 0.2591(4) 0.1653(4) 0.2334(3) 0.0292(9) Uani 1.0 2 d . . . C25 C 0.3360(4) 0.4840(5) 0.3483(4) 0.0352(11) Uani 1.0 2 d . . . C26 C 0.4595(5) 0.4654(6) 0.4134(4) 0.0449(13) Uani 1.0 2 d . . . C27 C 0.3369(5) 0.6141(5) 0.3064(4) 0.0468(13) Uani 1.0 2 d . . . C28 C 0.2362(5) 0.4795(6) 0.4081(4) 0.0449(13) Uani 1.0 2 d . . . C29 C 0.0096(4) 0.3539(5) 0.0749(3) 0.0352(11) Uani 1.0 2 d . . . C30 C -0.0426(5) 0.4820(5) 0.0879(4) 0.0462(13) Uani 1.0 2 d . . . C31 C -0.0966(4) 0.2594(5) 0.0678(4) 0.0451(13) Uani 1.0 2 d . . . C32 C 0.0587(5) 0.3509(6) -0.0181(4) 0.0469(13) Uani 1.0 2 d . . . C33 C 0.2608(4) 0.0271(5) 0.2663(3) 0.0322(10) Uani 1.0 2 d . . . C34 C 0.1324(4) 0.0038(6) 0.2903(4) 0.0453(13) Uani 1.0 2 d . . . C35 C 0.2764(5) -0.0647(5) 0.1879(4) 0.0465(13) Uani 1.0 2 d . . . C36 C 0.3514(4) -0.0016(5) 0.3554(4) 0.0314(10) Uani 1.0 2 d . . . C37 C 0.5309(4) 0.1022(5) 0.2227(4) 0.0431(13) Uani 1.0 2 d . . . H3 H 0.8325 0.5168 0.3779 0.0359 Uiso 1.0 2 calc R . . H5 H 0.5829 0.6286 0.1612 0.0446 Uiso 1.0 2 calc R . . H8A H 0.8768 0.1042 0.3640 0.0417 Uiso 1.0 2 calc R . . H8B H 0.7801 0.1473 0.2739 0.0417 Uiso 1.0 2 calc R . . H8C H 0.7328 0.1102 0.3672 0.0417 Uiso 1.0 2 calc R . . H9A H 0.8833 0.2416 0.5154 0.0608 Uiso 1.0 2 calc R . . H9B H 0.7362 0.2541 0.4932 0.0608 Uiso 1.0 2 calc R . . H9C H 0.8206 0.3750 0.5022 0.0608 Uiso 1.0 2 calc R . . H10A H 0.9485 0.3137 0.2947 0.0699 Uiso 1.0 2 calc R . . H10B H 1.0057 0.2623 0.3964 0.0699 Uiso 1.0 2 calc R . . H10C H 0.9638 0.4034 0.3831 0.0699 Uiso 1.0 2 calc R . . H12A H 0.8733 0.8266 0.3987 0.1501 Uiso 1.0 2 calc R . . H12B H 0.9333 0.7171 0.3490 0.1501 Uiso 1.0 2 calc R . . H12C H 0.8552 0.6866 0.4280 0.1501 Uiso 1.0 2 calc R . . H13A H 0.7620 0.8911 0.2327 0.1475 Uiso 1.0 2 calc R . . H13B H 0.6577 0.8019 0.1776 0.1475 Uiso 1.0 2 calc R . . H13C H 0.8003 0.7714 0.1808 0.1475 Uiso 1.0 2 calc R . . H14A H 0.5703 0.7853 0.3211 0.1632 Uiso 1.0 2 calc R . . H14B H 0.6772 0.8752 0.3717 0.1632 Uiso 1.0 2 calc R . . H14C H 0.6589 0.7429 0.4155 0.1632 Uiso 1.0 2 calc R . . H16A H 0.3654 0.2888 0.1121 0.0474 Uiso 1.0 2 calc R . . H16B H 0.4860 0.2400 0.0777 0.0474 Uiso 1.0 2 calc R . . H16C H 0.3768 0.3029 0.0051 0.0474 Uiso 1.0 2 calc R . . H17A H 0.3284 0.5271 0.1110 0.0477 Uiso 1.0 2 calc R . . H17B H 0.3371 0.5153 0.0033 0.0477 Uiso 1.0 2 calc R . . H17C H 0.4240 0.6107 0.0688 0.0477 Uiso 1.0 2 calc R . . H18A H 0.6243 0.5178 0.0402 0.0507 Uiso 1.0 2 calc R . . H18B H 0.5306 0.4477 -0.0399 0.0507 Uiso 1.0 2 calc R . . H18C H 0.6304 0.3710 0.0315 0.0507 Uiso 1.0 2 calc R . . H21 H 0.1509 0.4904 0.2103 0.0390 Uiso 1.0 2 calc R . . H23 H 0.1044 0.1367 0.1373 0.0355 Uiso 1.0 2 calc R . . H26A H 0.5260 0.4696 0.3776 0.0539 Uiso 1.0 2 calc R . . H26B H 0.4606 0.3845 0.4434 0.0539 Uiso 1.0 2 calc R . . H26C H 0.4714 0.5300 0.4612 0.0539 Uiso 1.0 2 calc R . . H27A H 0.3581 0.6745 0.3568 0.0561 Uiso 1.0 2 calc R . . H27B H 0.2550 0.6330 0.2700 0.0561 Uiso 1.0 2 calc R . . H27C H 0.3980 0.6177 0.2658 0.0561 Uiso 1.0 2 calc R . . H28A H 0.1554 0.4951 0.3688 0.0539 Uiso 1.0 2 calc R . . H28B H 0.2532 0.5425 0.4569 0.0539 Uiso 1.0 2 calc R . . H28C H 0.2361 0.3980 0.4369 0.0539 Uiso 1.0 2 calc R . . H30A H 0.0220 0.5440 0.0882 0.0554 Uiso 1.0 2 calc R . . H30B H -0.0717 0.4849 0.1472 0.0554 Uiso 1.0 2 calc R . . H30C H -0.1116 0.4990 0.0366 0.0554 Uiso 1.0 2 calc R . . H31A H -0.1263 0.2571 0.1269 0.0541 Uiso 1.0 2 calc R . . H31B H -0.0664 0.1776 0.0546 0.0541 Uiso 1.0 2 calc R . . H31C H -0.1643 0.2835 0.0174 0.0541 Uiso 1.0 2 calc R . . H32A H 0.1275 0.4088 -0.0145 0.0562 Uiso 1.0 2 calc R . . H32B H -0.0076 0.3743 -0.0697 0.0562 Uiso 1.0 2 calc R . . H32C H 0.0871 0.2675 -0.0287 0.0562 Uiso 1.0 2 calc R . . H34A H 0.1296 -0.0794 0.3159 0.0543 Uiso 1.0 2 calc R . . H34B H 0.0691 0.0117 0.2337 0.0543 Uiso 1.0 2 calc R . . H34C H 0.1169 0.0644 0.3365 0.0543 Uiso 1.0 2 calc R . . H35A H 0.2606 -0.1487 0.2072 0.0558 Uiso 1.0 2 calc R . . H35B H 0.3607 -0.0593 0.1761 0.0558 Uiso 1.0 2 calc R . . H35C H 0.2177 -0.0441 0.1308 0.0558 Uiso 1.0 2 calc R . . H36A H 0.4357 0.0027 0.3436 0.0376 Uiso 1.0 2 calc R . . H36B H 0.3355 -0.0846 0.3767 0.0376 Uiso 1.0 2 calc R . . H36C H 0.3414 0.0585 0.4035 0.0376 Uiso 1.0 2 calc R . . H37A H 0.4851 0.0308 0.2390 0.0517 Uiso 1.0 2 calc R . . H37B H 0.6188 0.0816 0.2310 0.0517 Uiso 1.0 2 calc R . . H37C H 0.4999 0.1249 0.1576 0.0517 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.0314(5) 0.0198(6) 0.0291(5) -0.0007(5) 0.0043(4) 0.0009(5) O1 0.0411(17) 0.040(3) 0.058(2) -0.0047(15) 0.0017(15) 0.0177(17) C1 0.036(3) 0.026(3) 0.033(3) 0.0042(19) 0.0083(18) 0.0025(19) C2 0.031(2) 0.023(3) 0.025(2) 0.0019(18) 0.0071(16) 0.0000(17) C3 0.027(2) 0.029(3) 0.032(2) -0.0069(18) 0.0019(17) -0.0043(19) C4 0.035(3) 0.025(3) 0.040(3) -0.0054(19) 0.0062(19) 0.004(2) C5 0.038(3) 0.025(3) 0.047(3) -0.0086(19) 0.003(2) 0.009(2) C6 0.028(2) 0.031(3) 0.030(2) 0.0058(18) 0.0017(17) 0.0019(19) C7 0.035(3) 0.019(3) 0.039(3) 0.0007(18) 0.0049(18) 0.0015(19) C8 0.033(3) 0.028(3) 0.043(3) 0.0031(18) 0.0059(19) 0.002(2) C9 0.068(4) 0.036(4) 0.041(3) 0.002(3) -0.007(3) 0.005(3) C10 0.039(3) 0.036(4) 0.103(5) 0.007(3) 0.020(3) 0.009(4) C11 0.049(3) 0.029(3) 0.056(3) -0.015(3) 0.001(3) 0.003(3) C12 0.125(4) 0.124(4) 0.126(4) -0.0004(11) 0.0216(12) 0.0001(11) C13 0.269(13) 0.034(4) 0.063(5) -0.058(6) 0.024(7) -0.003(4) C14 0.237(13) 0.061(6) 0.140(9) -0.066(8) 0.111(9) -0.053(6) C15 0.035(3) 0.030(3) 0.029(2) -0.0054(19) 0.0030(17) 0.0023(19) C16 0.047(3) 0.037(3) 0.033(3) -0.010(3) 0.004(2) -0.004(2) C17 0.035(3) 0.044(4) 0.039(3) -0.003(2) 0.0032(18) 0.013(3) C18 0.038(3) 0.052(4) 0.038(3) -0.008(3) 0.011(2) 0.005(3) C19 0.038(2) 0.024(3) 0.0222(19) -0.0035(17) 0.0056(16) 0.0009(17) C20 0.032(2) 0.020(3) 0.039(3) -0.0039(18) 0.0096(18) 0.0015(19) C21 0.038(3) 0.022(3) 0.039(3) 0.0013(19) 0.0101(19) 0.0035(19) C22 0.035(3) 0.021(3) 0.033(3) -0.0015(17) 0.0080(18) 0.0042(18) C23 0.032(2) 0.024(3) 0.032(2) -0.0012(17) 0.0037(16) 0.0019(18) C24 0.035(2) 0.020(3) 0.032(3) 0.0009(18) 0.0066(17) 0.0004(18) C25 0.039(3) 0.023(3) 0.044(3) -0.0049(19) 0.008(2) -0.008(2) C26 0.044(3) 0.051(4) 0.039(3) -0.006(3) 0.007(2) -0.016(3) C27 0.054(3) 0.025(3) 0.060(4) -0.009(3) 0.009(3) -0.011(3) C28 0.043(3) 0.046(4) 0.047(3) -0.007(3) 0.011(3) -0.015(3) C29 0.035(3) 0.033(3) 0.035(3) 0.004(2) 0.0013(19) 0.006(2) C30 0.048(3) 0.036(3) 0.051(3) 0.009(3) 0.000(3) 0.007(3) C31 0.035(3) 0.038(4) 0.059(3) 0.003(2) -0.000(3) 0.011(3) C32 0.043(3) 0.056(4) 0.039(3) 0.003(3) 0.003(3) 0.004(3) C33 0.041(3) 0.020(3) 0.033(3) -0.0058(19) 0.0027(18) 0.0005(19) C34 0.040(3) 0.042(4) 0.052(3) -0.002(3) 0.005(2) 0.021(3) C35 0.066(3) 0.028(3) 0.043(3) 0.003(3) 0.004(3) -0.006(3) C36 0.037(3) 0.018(3) 0.038(3) -0.0014(18) 0.0054(18) 0.0089(19) C37 0.033(3) 0.018(3) 0.073(4) -0.0009(19) -0.004(3) 0.011(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 P1 O1 1.525(4) yes . . P1 C1 1.861(5) yes . . P1 C19 1.854(5) yes . . P1 C37 1.735(6) yes . . C1 C2 1.451(6) yes . . C1 C6 1.433(7) yes . . C2 C3 1.390(7) yes . . C2 C7 1.567(6) yes . . C3 C4 1.384(7) yes . . C4 C5 1.376(6) yes . . C4 C11 1.548(8) yes . . C5 C6 1.401(7) yes . . C6 C15 1.581(6) yes . . C7 C8 1.536(7) yes . . C7 C9 1.547(7) yes . . C7 C10 1.542(8) yes . . C11 C12 1.544(11) yes . . C11 C13 1.463(10) yes . . C11 C14 1.525(14) yes . . C15 C16 1.522(7) yes . . C15 C17 1.533(7) yes . . C15 C18 1.538(7) yes . . C19 C20 1.441(7) yes . . C19 C24 1.447(6) yes . . C20 C21 1.388(6) yes . . C20 C25 1.570(7) yes . . C21 C22 1.401(6) yes . . C22 C23 1.390(7) yes . . C22 C29 1.509(6) yes . . C23 C24 1.393(6) yes . . C24 C33 1.575(7) yes . . C25 C26 1.522(6) yes . . C25 C27 1.540(8) yes . . C25 C28 1.530(8) yes . . C29 C30 1.530(8) yes . . C29 C31 1.547(7) yes . . C29 C32 1.556(8) yes . . C33 C34 1.544(7) yes . . C33 C35 1.553(7) yes . . C33 C36 1.516(6) yes . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.980 no . . C37 H37B 0.980 no . . C37 H37C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 P1 C1 109.37(19) yes . . . O1 P1 C19 112.12(19) yes . . . O1 P1 C37 110.8(3) yes . . . C1 P1 C19 111.5(2) yes . . . C1 P1 C37 106.2(3) yes . . . C19 P1 C37 106.7(2) yes . . . P1 C1 C2 115.6(3) yes . . . P1 C1 C6 127.3(3) yes . . . C2 C1 C6 115.7(4) yes . . . C1 C2 C3 117.9(4) yes . . . C1 C2 C7 128.4(4) yes . . . C3 C2 C7 113.6(4) yes . . . C2 C3 C4 124.2(4) yes . . . C3 C4 C5 115.9(5) yes . . . C3 C4 C11 122.5(4) yes . . . C5 C4 C11 121.6(4) yes . . . C4 C5 C6 123.3(5) yes . . . C1 C6 C5 119.0(4) yes . . . C1 C6 C15 127.4(4) yes . . . C5 C6 C15 112.7(4) yes . . . C2 C7 C8 116.3(4) yes . . . C2 C7 C9 110.2(4) yes . . . C2 C7 C10 108.3(4) yes . . . C8 C7 C9 109.6(4) yes . . . C8 C7 C10 103.9(4) yes . . . C9 C7 C10 108.1(5) yes . . . C4 C11 C12 111.5(6) yes . . . C4 C11 C13 112.4(5) yes . . . C4 C11 C14 107.7(6) yes . . . C12 C11 C13 116.7(8) yes . . . C12 C11 C14 97.9(7) yes . . . C13 C11 C14 109.2(7) yes . . . C6 C15 C16 116.6(4) yes . . . C6 C15 C17 112.0(4) yes . . . C6 C15 C18 104.6(4) yes . . . C16 C15 C17 108.7(4) yes . . . C16 C15 C18 105.9(4) yes . . . C17 C15 C18 108.4(4) yes . . . P1 C19 C20 124.9(4) yes . . . P1 C19 C24 117.9(4) yes . . . C20 C19 C24 116.1(4) yes . . . C19 C20 C21 118.5(4) yes . . . C19 C20 C25 124.9(4) yes . . . C21 C20 C25 115.2(4) yes . . . C20 C21 C22 123.6(5) yes . . . C21 C22 C23 115.0(4) yes . . . C21 C22 C29 123.1(4) yes . . . C23 C22 C29 121.9(4) yes . . . C22 C23 C24 124.4(4) yes . . . C19 C24 C23 117.3(4) yes . . . C19 C24 C33 127.1(4) yes . . . C23 C24 C33 114.9(4) yes . . . C20 C25 C26 117.8(4) yes . . . C20 C25 C27 111.9(4) yes . . . C20 C25 C28 103.7(4) yes . . . C26 C25 C27 107.4(4) yes . . . C26 C25 C28 107.2(4) yes . . . C27 C25 C28 108.4(5) yes . . . C22 C29 C30 112.4(4) yes . . . C22 C29 C31 111.7(4) yes . . . C22 C29 C32 107.1(4) yes . . . C30 C29 C31 108.2(4) yes . . . C30 C29 C32 109.3(5) yes . . . C31 C29 C32 108.2(4) yes . . . C24 C33 C34 105.5(4) yes . . . C24 C33 C35 112.5(4) yes . . . C24 C33 C36 115.2(4) yes . . . C34 C33 C35 107.3(4) yes . . . C34 C33 C36 104.9(4) yes . . . C35 C33 C36 110.8(4) yes . . . C2 C3 H3 117.915 no . . . C4 C3 H3 117.907 no . . . C4 C5 H5 118.342 no . . . C6 C5 H5 118.342 no . . . C7 C8 H8A 109.468 no . . . C7 C8 H8B 109.470 no . . . C7 C8 H8C 109.473 no . . . H8A C8 H8B 109.472 no . . . H8A C8 H8C 109.474 no . . . H8B C8 H8C 109.471 no . . . C7 C9 H9A 109.464 no . . . C7 C9 H9B 109.477 no . . . C7 C9 H9C 109.470 no . . . H9A C9 H9B 109.475 no . . . H9A C9 H9C 109.472 no . . . H9B C9 H9C 109.469 no . . . C7 C10 H10A 109.473 no . . . C7 C10 H10B 109.478 no . . . C7 C10 H10C 109.471 no . . . H10A C10 H10B 109.469 no . . . H10A C10 H10C 109.464 no . . . H10B C10 H10C 109.472 no . . . C11 C12 H12A 109.472 no . . . C11 C12 H12B 109.477 no . . . C11 C12 H12C 109.478 no . . . H12A C12 H12B 109.467 no . . . H12A C12 H12C 109.466 no . . . H12B C12 H12C 109.467 no . . . C11 C13 H13A 109.472 no . . . C11 C13 H13B 109.479 no . . . C11 C13 H13C 109.472 no . . . H13A C13 H13B 109.471 no . . . H13A C13 H13C 109.468 no . . . H13B C13 H13C 109.465 no . . . C11 C14 H14A 109.479 no . . . C11 C14 H14B 109.474 no . . . C11 C14 H14C 109.474 no . . . H14A C14 H14B 109.468 no . . . H14A C14 H14C 109.463 no . . . H14B C14 H14C 109.470 no . . . C15 C16 H16A 109.471 no . . . C15 C16 H16B 109.475 no . . . C15 C16 H16C 109.476 no . . . H16A C16 H16B 109.473 no . . . H16A C16 H16C 109.466 no . . . H16B C16 H16C 109.466 no . . . C15 C17 H17A 109.471 no . . . C15 C17 H17B 109.473 no . . . C15 C17 H17C 109.470 no . . . H17A C17 H17B 109.475 no . . . H17A C17 H17C 109.467 no . . . H17B C17 H17C 109.470 no . . . C15 C18 H18A 109.474 no . . . C15 C18 H18B 109.474 no . . . C15 C18 H18C 109.476 no . . . H18A C18 H18B 109.467 no . . . H18A C18 H18C 109.467 no . . . H18B C18 H18C 109.470 no . . . C20 C21 H21 118.179 no . . . C22 C21 H21 118.184 no . . . C22 C23 H23 117.807 no . . . C24 C23 H23 117.804 no . . . C25 C26 H26A 109.474 no . . . C25 C26 H26B 109.469 no . . . C25 C26 H26C 109.469 no . . . H26A C26 H26B 109.475 no . . . H26A C26 H26C 109.472 no . . . H26B C26 H26C 109.468 no . . . C25 C27 H27A 109.479 no . . . C25 C27 H27B 109.472 no . . . C25 C27 H27C 109.476 no . . . H27A C27 H27B 109.471 no . . . H27A C27 H27C 109.464 no . . . H27B C27 H27C 109.466 no . . . C25 C28 H28A 109.468 no . . . C25 C28 H28B 109.470 no . . . C25 C28 H28C 109.473 no . . . H28A C28 H28B 109.467 no . . . H28A C28 H28C 109.473 no . . . H28B C28 H28C 109.477 no . . . C29 C30 H30A 109.478 no . . . C29 C30 H30B 109.467 no . . . C29 C30 H30C 109.465 no . . . H30A C30 H30B 109.476 no . . . H30A C30 H30C 109.472 no . . . H30B C30 H30C 109.469 no . . . C29 C31 H31A 109.468 no . . . C29 C31 H31B 109.473 no . . . C29 C31 H31C 109.470 no . . . H31A C31 H31B 109.470 no . . . H31A C31 H31C 109.474 no . . . H31B C31 H31C 109.471 no . . . C29 C32 H32A 109.478 no . . . C29 C32 H32B 109.464 no . . . C29 C32 H32C 109.467 no . . . H32A C32 H32B 109.472 no . . . H32A C32 H32C 109.475 no . . . H32B C32 H32C 109.472 no . . . C33 C34 H34A 109.473 no . . . C33 C34 H34B 109.469 no . . . C33 C34 H34C 109.475 no . . . H34A C34 H34B 109.468 no . . . H34A C34 H34C 109.473 no . . . H34B C34 H34C 109.469 no . . . C33 C35 H35A 109.465 no . . . C33 C35 H35B 109.465 no . . . C33 C35 H35C 109.471 no . . . H35A C35 H35B 109.468 no . . . H35A C35 H35C 109.481 no . . . H35B C35 H35C 109.478 no . . . C33 C36 H36A 109.470 no . . . C33 C36 H36B 109.468 no . . . C33 C36 H36C 109.471 no . . . H36A C36 H36B 109.471 no . . . H36A C36 H36C 109.474 no . . . H36B C36 H36C 109.473 no . . . P1 C37 H37A 109.474 no . . . P1 C37 H37B 109.466 no . . . P1 C37 H37C 109.470 no . . . H37A C37 H37B 109.473 no . . . H37A C37 H37C 109.473 no . . . H37B C37 H37C 109.471 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 P1 C1 C2 16.3(4) no . . . . O1 P1 C1 C6 -149.4(4) no . . . . O1 P1 C19 C20 94.4(4) no . . . . O1 P1 C19 C24 -98.0(3) no . . . . C1 P1 C19 C20 -28.6(4) no . . . . C1 P1 C19 C24 139.0(3) no . . . . C19 P1 C1 C2 140.9(3) no . . . . C19 P1 C1 C6 -24.8(5) no . . . . C37 P1 C1 C2 -103.3(3) no . . . . C37 P1 C1 C6 91.0(4) no . . . . C37 P1 C19 C20 -144.1(4) no . . . . C37 P1 C19 C24 23.5(4) no . . . . P1 C1 C2 C3 -146.5(3) no . . . . P1 C1 C2 C7 38.0(6) no . . . . P1 C1 C6 C5 146.8(3) no . . . . P1 C1 C6 C15 -45.1(7) no . . . . C2 C1 C6 C5 -18.9(6) no . . . . C2 C1 C6 C15 149.2(4) no . . . . C6 C1 C2 C3 20.9(6) no . . . . C6 C1 C2 C7 -154.6(4) no . . . . C1 C2 C3 C4 -7.1(7) no . . . . C1 C2 C7 C8 16.3(7) no . . . . C1 C2 C7 C9 -109.2(5) no . . . . C1 C2 C7 C10 132.7(5) no . . . . C3 C2 C7 C8 -159.4(4) no . . . . C3 C2 C7 C9 75.2(5) no . . . . C3 C2 C7 C10 -42.9(5) no . . . . C7 C2 C3 C4 169.0(4) no . . . . C2 C3 C4 C5 -9.3(7) no . . . . C2 C3 C4 C11 172.9(4) no . . . . C3 C4 C5 C6 11.5(7) no . . . . C3 C4 C11 C12 8.1(7) no . . . . C3 C4 C11 C13 141.3(5) no . . . . C3 C4 C11 C14 -98.3(5) no . . . . C5 C4 C11 C12 -169.7(5) no . . . . C5 C4 C11 C13 -36.4(7) no . . . . C5 C4 C11 C14 84.0(6) no . . . . C11 C4 C5 C6 -170.6(4) no . . . . C4 C5 C6 C1 2.8(7) no . . . . C4 C5 C6 C15 -167.0(4) no . . . . C1 C6 C15 C16 12.4(7) no . . . . C1 C6 C15 C17 138.6(5) no . . . . C1 C6 C15 C18 -104.2(5) no . . . . C5 C6 C15 C16 -178.9(4) no . . . . C5 C6 C15 C17 -52.7(5) no . . . . C5 C6 C15 C18 64.5(5) no . . . . P1 C19 C20 C21 147.6(3) no . . . . P1 C19 C20 C25 -46.6(6) no . . . . P1 C19 C24 C23 -144.6(3) no . . . . P1 C19 C24 C33 45.3(6) no . . . . C20 C19 C24 C23 24.1(6) no . . . . C20 C19 C24 C33 -146.0(4) no . . . . C24 C19 C20 C21 -20.2(6) no . . . . C24 C19 C20 C25 145.7(4) no . . . . C19 C20 C21 C22 1.6(7) no . . . . C19 C20 C25 C26 16.8(7) no . . . . C19 C20 C25 C27 141.9(4) no . . . . C19 C20 C25 C28 -101.4(5) no . . . . C21 C20 C25 C26 -177.0(4) no . . . . C21 C20 C25 C27 -51.8(6) no . . . . C21 C20 C25 C28 64.8(5) no . . . . C25 C20 C21 C22 -165.6(4) no . . . . C20 C21 C22 C23 12.8(7) no . . . . C20 C21 C22 C29 -168.6(4) no . . . . C21 C22 C23 C24 -8.4(7) no . . . . C21 C22 C29 C30 -18.0(6) no . . . . C21 C22 C29 C31 -139.8(5) no . . . . C21 C22 C29 C32 102.0(5) no . . . . C23 C22 C29 C30 160.5(4) no . . . . C23 C22 C29 C31 38.7(6) no . . . . C23 C22 C29 C32 -79.5(5) no . . . . C29 C22 C23 C24 173.0(4) no . . . . C22 C23 C24 C19 -10.0(7) no . . . . C22 C23 C24 C33 161.2(4) no . . . . C19 C24 C33 C34 124.0(5) no . . . . C19 C24 C33 C35 -119.4(5) no . . . . C19 C24 C33 C36 8.9(7) no . . . . C23 C24 C33 C34 -46.3(5) no . . . . C23 C24 C33 C35 70.3(5) no . . . . C23 C24 C33 C36 -161.4(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C7 3.392(5) no . . P1 C8 3.233(5) no . . P1 C16 3.359(5) no . . P1 C25 3.584(5) no . . P1 C26 3.244(6) no . . P1 C33 3.468(5) no . . P1 C36 3.252(5) no . . O1 C2 3.022(6) no . . O1 C7 3.051(6) no . . O1 C8 2.947(6) no . . O1 C9 3.029(7) no . . O1 C26 3.181(7) no . . O1 C36 3.096(6) no . . C1 C4 2.853(7) no . . C1 C8 3.179(7) no . . C1 C16 3.152(6) no . . C1 C18 3.522(7) no . . C1 C20 3.479(7) no . . C1 C26 3.223(7) no . . C2 C5 2.774(7) no . . C2 C26 3.529(7) no . . C3 C6 2.762(6) no . . C3 C9 3.137(7) no . . C3 C10 2.797(7) no . . C3 C12 2.876(14) no . . C3 C14 3.399(11) no . . C5 C13 2.940(11) no . . C5 C14 3.255(11) no . . C5 C17 2.957(6) no . . C5 C18 2.921(7) no . . C6 C19 3.510(7) no . . C6 C20 3.465(7) no . . C8 C37 3.187(7) no . . C16 C19 3.257(7) no . . C16 C24 3.589(7) no . . C16 C37 3.199(7) no . . C17 C21 3.592(7) no . . C19 C22 2.854(6) no . . C19 C26 3.131(7) no . . C19 C28 3.450(8) no . . C19 C36 3.107(7) no . . C20 C23 2.772(6) no . . C21 C24 2.777(7) no . . C21 C27 2.979(7) no . . C21 C28 2.927(7) no . . C21 C30 2.895(7) no . . C21 C32 3.431(7) no . . C23 C31 2.955(6) no . . C23 C32 3.202(7) no . . C23 C34 2.799(8) no . . C23 C35 3.166(7) no . . C24 C37 3.110(7) no . . C33 C37 3.269(7) no . . C35 C37 3.301(8) no . . C36 C37 3.227(8) no . . P1 H8B 3.1512 no . . P1 H8C 2.7696 no . . P1 H9B 3.4582 no . . P1 H16A 2.9240 no . . P1 H16B 3.1301 no . . P1 H26A 2.9098 no . . P1 H26B 2.9168 no . . P1 H36A 2.6970 no . . P1 H36C 3.2355 no . . O1 H8B 3.3210 no . . O1 H8C 2.2269 no . . O1 H9B 2.2797 no . . O1 H9C 3.5928 no . . O1 H26A 3.0303 no . . O1 H26B 2.5027 no . . O1 H36A 2.5170 no . . O1 H36C 2.8346 no . . O1 H37A 2.8905 no . . O1 H37B 2.8870 no . . O1 H37C 3.5065 no . . C1 H3 3.2870 no . . C1 H5 3.2938 no . . C1 H8B 2.9542 no . . C1 H8C 3.2667 no . . C1 H16A 3.1541 no . . C1 H16B 3.0007 no . . C1 H18C 3.4063 no . . C1 H26A 2.4145 no . . C1 H26B 3.3792 no . . C1 H37B 3.0003 no . . C1 H37C 3.0183 no . . C2 H8A 3.4368 no . . C2 H8B 2.7184 no . . C2 H8C 2.9836 no . . C2 H9A 3.3937 no . . C2 H9B 2.8217 no . . C2 H9C 2.6589 no . . C2 H10A 2.7120 no . . C2 H10B 3.3742 no . . C2 H10C 2.6782 no . . C2 H26A 2.6310 no . . C2 H37B 3.5839 no . . C3 H5 3.1942 no . . C3 H9C 2.7977 no . . C3 H10A 3.0125 no . . C3 H10C 2.4534 no . . C3 H12B 3.0096 no . . C3 H12C 2.5706 no . . C3 H14C 3.2020 no . . C3 H26A 2.8189 no . . C4 H12A 3.3852 no . . C4 H12B 2.8513 no . . C4 H12C 2.6528 no . . C4 H13A 3.3476 no . . C4 H13B 2.6709 no . . C4 H13C 2.7126 no . . C4 H14A 2.6569 no . . C4 H14B 3.3387 no . . C4 H14C 2.6575 no . . C4 H18A 3.5506 no . . C4 H26A 2.9848 no . . C4 H27C 3.3578 no . . C5 H3 3.1927 no . . C5 H13B 2.6485 no . . C5 H13C 3.1023 no . . C5 H14A 3.0053 no . . C5 H14C 3.5731 no . . C5 H17A 3.2142 no . . C5 H17C 2.6462 no . . C5 H18A 2.4955 no . . C5 H18C 3.3417 no . . C5 H26A 3.0458 no . . C5 H27C 2.7441 no . . C6 H16A 2.8506 no . . C6 H16B 2.8355 no . . C6 H16C 3.4643 no . . C6 H17A 2.7707 no . . C6 H17B 3.4244 no . . C6 H17C 2.7661 no . . C6 H18A 2.5466 no . . C6 H18B 3.3315 no . . C6 H18C 2.7146 no . . C6 H26A 2.8348 no . . C6 H27C 2.9401 no . . C6 H37C 3.5899 no . . C7 H3 2.5405 no . . C7 H37B 3.4957 no . . C8 H9A 2.7174 no . . C8 H9B 2.6920 no . . C8 H9C 3.3655 no . . C8 H10A 2.6070 no . . C8 H10B 2.5741 no . . C8 H10C 3.2927 no . . C8 H37B 2.4376 no . . C9 H3 2.9253 no . . C9 H8A 2.8104 no . . C9 H8B 3.3561 no . . C9 H8C 2.6042 no . . C9 H10A 3.3547 no . . C9 H10B 2.6671 no . . C9 H10C 2.6917 no . . C10 H3 2.5158 no . . C10 H8A 2.4519 no . . C10 H8B 2.7449 no . . C10 H8C 3.2723 no . . C10 H9A 2.6135 no . . C10 H9B 3.3488 no . . C10 H9C 2.7517 no . . C11 H3 2.7039 no . . C11 H5 2.6874 no . . C12 H3 2.4626 no . . C12 H13A 2.7132 no . . C12 H13B 3.3841 no . . C12 H13C 2.8227 no . . C12 H14A 3.2050 no . . C12 H14B 2.4960 no . . C12 H14C 2.4204 no . . C13 H5 2.6127 no . . C13 H12A 2.8008 no . . C13 H12B 2.7667 no . . C13 H12C 3.3719 no . . C13 H14A 2.6514 no . . C13 H14B 2.6158 no . . C13 H14C 3.2806 no . . C14 H3 3.5305 no . . C14 H5 3.3188 no . . C14 H12A 2.4101 no . . C14 H12B 3.1998 no . . C14 H12C 2.5189 no . . C14 H13A 2.6001 no . . C14 H13B 2.6361 no . . C14 H13C 3.2929 no . . C14 H27A 3.4995 no . . C14 H27C 3.4405 no . . C15 H5 2.5532 no . . C15 H27C 3.5369 no . . C15 H37C 3.4436 no . . C16 H17A 2.7454 no . . C16 H17B 2.5947 no . . C16 H17C 3.3268 no . . C16 H18A 3.2999 no . . C16 H18B 2.6705 no . . C16 H18C 2.5671 no . . C16 H32A 3.4473 no . . C16 H37C 2.3998 no . . C17 H5 2.5958 no . . C17 H16A 2.7168 no . . C17 H16B 3.3324 no . . C17 H16C 2.6148 no . . C17 H18A 2.7511 no . . C17 H18B 2.5988 no . . C17 H18C 3.3362 no . . C17 H27C 3.0449 no . . C17 H32A 3.1431 no . . C18 H5 2.8278 no . . C18 H16A 3.3053 no . . C18 H16B 2.5895 no . . C18 H16C 2.6377 no . . C18 H17A 3.3420 no . . C18 H17B 2.7079 no . . C18 H17C 2.6351 no . . C19 H16A 2.3984 no . . C19 H16B 3.4894 no . . C19 H21 3.2860 no . . C19 H23 3.2775 no . . C19 H26A 3.2152 no . . C19 H26B 2.9188 no . . C19 H28C 3.2494 no . . C19 H34C 3.5655 no . . C19 H36A 3.1039 no . . C19 H36C 2.9360 no . . C19 H37A 3.0331 no . . C19 H37C 2.9995 no . . C20 H16A 2.7935 no . . C20 H17A 2.8957 no . . C20 H26A 2.8910 no . . C20 H26B 2.8239 no . . C20 H26C 3.4639 no . . C20 H27A 3.4163 no . . C20 H27B 2.7354 no . . C20 H27C 2.7939 no . . C20 H28A 2.5741 no . . C20 H28B 3.3110 no . . C20 H28C 2.6183 no . . C21 H16A 2.9920 no . . C21 H17A 2.6915 no . . C21 H23 3.2112 no . . C21 H27B 2.6488 no . . C21 H27C 3.2677 no . . C21 H28A 2.5557 no . . C21 H28C 3.2408 no . . C21 H30A 2.7066 no . . C21 H30B 2.9092 no . . C21 H32A 3.2379 no . . C22 H16A 2.9361 no . . C22 H17A 3.3701 no . . C22 H30A 2.7255 no . . C22 H30B 2.7231 no . . C22 H30C 3.3598 no . . C22 H31A 2.7246 no . . C22 H31B 2.7270 no . . C22 H31C 3.3641 no . . C22 H32A 2.6337 no . . C22 H32B 3.3172 no . . C22 H32C 2.6611 no . . C23 H16A 2.8008 no . . C23 H21 3.2070 no . . C23 H31A 3.1002 no . . C23 H31B 2.6964 no . . C23 H32A 3.4926 no . . C23 H32C 2.9512 no . . C23 H34B 2.4993 no . . C23 H34C 2.9357 no . . C23 H35C 2.8289 no . . C24 H16A 2.6637 no . . C24 H34A 3.3468 no . . C24 H34B 2.6805 no . . C24 H34C 2.6130 no . . C24 H35A 3.4304 no . . C24 H35B 2.8741 no . . C24 H35C 2.7134 no . . C24 H36A 2.8844 no . . C24 H36B 3.4333 no . . C24 H36C 2.7366 no . . C24 H37A 2.8783 no . . C24 H37C 3.0982 no . . C25 H17A 3.4829 no . . C25 H21 2.5860 no . . C26 H27A 2.5959 no . . C26 H27B 3.3183 no . . C26 H27C 2.6998 no . . C26 H28A 3.3120 no . . C26 H28B 2.6146 no . . C26 H28C 2.6556 no . . C27 H14A 3.1515 no . . C27 H17A 2.9914 no . . C27 H21 2.6268 no . . C27 H26A 2.6611 no . . C27 H26B 3.3243 no . . C27 H26C 2.6231 no . . C27 H28A 2.6833 no . . C27 H28B 2.6563 no . . C27 H28C 3.3430 no . . C28 H21 2.8683 no . . C28 H26A 3.3141 no . . C28 H26B 2.6427 no . . C28 H26C 2.6226 no . . C28 H27A 2.6894 no . . C28 H27B 2.6551 no . . C28 H27C 3.3411 no . . C29 H21 2.7152 no . . C29 H23 2.6699 no . . C30 H21 2.5150 no . . C30 H31A 2.7082 no . . C30 H31B 3.3430 no . . C30 H31C 2.6423 no . . C30 H32A 2.7309 no . . C30 H32B 2.6747 no . . C30 H32C 3.3617 no . . C31 H23 2.6223 no . . C31 H30A 3.3464 no . . C31 H30B 2.7010 no . . C31 H30C 2.6409 no . . C31 H32A 3.3646 no . . C31 H32B 2.7022 no . . C31 H32C 2.6817 no . . C32 H16C 3.5022 no . . C32 H17B 3.5164 no . . C32 H23 3.2221 no . . C32 H30A 2.6852 no . . C32 H30B 3.3674 no . . C32 H30C 2.7074 no . . C32 H31A 3.3659 no . . C32 H31B 2.6701 no . . C32 H31C 2.7099 no . . C33 H23 2.5917 no . . C33 H37A 2.5817 no . . C33 H37C 3.4935 no . . C34 H23 2.6283 no . . C34 H35A 2.6202 no . . C34 H35B 3.3464 no . . C34 H35C 2.7232 no . . C34 H36A 3.2917 no . . C34 H36B 2.5443 no . . C34 H36C 2.6402 no . . C35 H23 2.8980 no . . C35 H34A 2.7003 no . . C35 H34B 2.6369 no . . C35 H34C 3.3501 no . . C35 H36A 2.7005 no . . C35 H36B 2.7215 no . . C35 H36C 3.3725 no . . C35 H37A 2.5080 no . . C35 H37C 3.3063 no . . C36 H34A 2.5506 no . . C36 H34B 3.2862 no . . C36 H34C 2.6490 no . . C36 H35A 2.7240 no . . C36 H35B 2.7151 no . . C36 H35C 3.3654 no . . C36 H37A 2.4781 no . . C37 H8B 2.7546 no . . C37 H8C 2.7661 no . . C37 H16A 2.9893 no . . C37 H16B 2.5643 no . . C37 H35B 2.5663 no . . C37 H36A 2.4678 no . . H3 H9A 3.5847 no . . H3 H9B 3.5744 no . . H3 H9C 2.4034 no . . H3 H10A 2.9261 no . . H3 H10B 3.3406 no . . H3 H10C 1.8917 no . . H3 H12A 3.3983 no . . H3 H12B 2.5139 no . . H3 H12C 1.9823 no . . H3 H14C 3.2250 no . . H3 H26A 3.4215 no . . H5 H13A 3.5127 no . . H5 H13B 2.0503 no . . H5 H13C 2.8260 no . . H5 H14A 2.9139 no . . H5 H17A 2.9770 no . . H5 H17B 3.4399 no . . H5 H17C 2.0106 no . . H5 H18A 2.2553 no . . H5 H18B 3.4897 no . . H5 H18C 3.4721 no . . H5 H27C 2.7737 no . . H8A H9A 2.6573 no . . H8A H9B 3.1187 no . . H8A H10A 2.6688 no . . H8A H10B 2.2224 no . . H8A H10C 3.3824 no . . H8A H37B 3.1404 no . . H8B H9B 3.5262 no . . H8B H10A 2.5682 no . . H8B H10B 3.0464 no . . H8B H37A 3.4408 no . . H8B H37B 1.9112 no . . H8B H37C 3.2449 no . . H8C H9A 2.8505 no . . H8C H9B 2.4097 no . . H8C H9C 3.5169 no . . H8C H10A 3.5524 no . . H8C H10B 3.3909 no . . H8C H36A 3.4359 no . . H8C H37A 3.1289 no . . H8C H37B 2.1666 no . . H9A H10A 3.5221 no . . H9A H10B 2.4061 no . . H9A H10C 2.8739 no . . H9B H10B 3.5285 no . . H9B H26A 3.4964 no . . H9B H26B 3.3087 no . . H9C H10B 3.0415 no . . H9C H10C 2.5802 no . . H9C H12C 3.5946 no . . H9C H26A 3.5649 no . . H10C H12B 3.4486 no . . H10C H12C 3.4085 no . . H12A H13A 2.5985 no . . H12A H13C 3.1893 no . . H12A H14A 3.3521 no . . H12A H14B 2.1903 no . . H12A H14C 2.5891 no . . H12B H13A 2.9689 no . . H12B H13C 2.6794 no . . H12B H14B 3.3772 no . . H12B H14C 3.3635 no . . H12C H14A 3.4088 no . . H12C H14B 2.8491 no . . H12C H14C 2.2255 no . . H13A H14A 2.9142 no . . H13A H14B 2.3968 no . . H13A H14C 3.4870 no . . H13B H14A 2.4739 no . . H13B H14B 2.9135 no . . H13B H14C 3.5317 no . . H13B H17C 3.4556 no . . H13C H14A 3.5542 no . . H13C H14B 3.5105 no . . H14A H26A 3.5797 no . . H14A H27A 2.7693 no . . H14A H27C 2.6456 no . . H14C H26A 3.3095 no . . H14C H26C 3.2554 no . . H14C H27A 3.3523 no . . H14C H27C 3.5418 no . . H16A H17A 2.6180 no . . H16A H17B 2.9129 no . . H16A H18B 3.5732 no . . H16A H18C 3.4710 no . . H16A H23 3.4001 no . . H16A H32A 3.1905 no . . H16A H32C 3.3664 no . . H16A H37A 3.4789 no . . H16A H37C 2.3325 no . . H16B H17B 3.4841 no . . H16B H18A 3.4694 no . . H16B H18B 2.9319 no . . H16B H18C 2.3291 no . . H16B H37A 3.2751 no . . H16B H37B 2.9802 no . . H16B H37C 1.6972 no . . H16C H17A 2.9860 no . . H16C H17B 2.3463 no . . H16C H17C 3.4806 no . . H16C H18A 3.5554 no . . H16C H18B 2.4914 no . . H16C H18C 2.8505 no . . H16C H32A 2.9461 no . . H16C H32C 3.1651 no . . H16C H37C 3.0661 no . . H17A H18B 3.5276 no . . H17A H21 2.6782 no . . H17A H27B 2.8430 no . . H17A H27C 2.4526 no . . H17A H30A 3.3414 no . . H17A H32A 2.8974 no . . H17B H18A 3.1145 no . . H17B H18B 2.4511 no . . H17B H18C 3.5501 no . . H17B H32A 2.5553 no . . H17C H18A 2.5361 no . . H17C H18B 2.7823 no . . H17C H18C 3.5670 no . . H17C H27C 2.9468 no . . H21 H27A 3.4576 no . . H21 H27B 2.0244 no . . H21 H27C 3.0285 no . . H21 H28A 2.3081 no . . H21 H28C 3.4176 no . . H21 H30A 2.1413 no . . H21 H30B 2.4567 no . . H21 H30C 3.4737 no . . H21 H32A 3.3633 no . . H23 H31A 2.8416 no . . H23 H31B 2.0864 no . . H23 H31C 3.5271 no . . H23 H32C 2.7859 no . . H23 H34A 3.4793 no . . H23 H34B 2.0450 no . . H23 H34C 2.9920 no . . H23 H35A 3.5981 no . . H23 H35B 3.4994 no . . H23 H35C 2.3383 no . . H26A H27A 2.8739 no . . H26A H27B 3.5765 no . . H26A H27C 2.5245 no . . H26A H28B 3.5150 no . . H26A H28C 3.5558 no . . H26B H27A 3.4996 no . . H26B H27C 3.5967 no . . H26B H28A 3.5489 no . . H26B H28B 2.8970 no . . H26B H28C 2.4664 no . . H26C H27A 2.3724 no . . H26C H27B 3.4980 no . . H26C H27C 2.9717 no . . H26C H28A 3.5141 no . . H26C H28B 2.4010 no . . H26C H28C 2.9278 no . . H27A H28A 2.9960 no . . H27A H28B 2.4843 no . . H27A H28C 3.5758 no . . H27B H28A 2.4764 no . . H27B H28B 2.9055 no . . H27B H28C 3.5625 no . . H27B H30A 3.4673 no . . H27C H28A 3.5676 no . . H27C H28B 3.5634 no . . H30A H31C 3.5335 no . . H30A H32A 2.5341 no . . H30A H32B 2.9217 no . . H30A H32C 3.5931 no . . H30B H31A 2.5492 no . . H30B H31C 2.9475 no . . H30B H32B 3.5825 no . . H30C H31A 2.9566 no . . H30C H31B 3.5276 no . . H30C H31C 2.4141 no . . H30C H32A 3.0379 no . . H30C H32B 2.4975 no . . H30C H32C 3.5828 no . . H31A H32C 3.5720 no . . H31A H34B 3.5933 no . . H31B H32A 3.5666 no . . H31B H32B 2.9539 no . . H31B H32C 2.4677 no . . H31B H34B 3.2932 no . . H31C H32B 2.5322 no . . H31C H32C 2.9822 no . . H34A H35A 2.4580 no . . H34A H35B 3.5632 no . . H34A H35C 3.0650 no . . H34A H36A 3.4441 no . . H34A H36B 2.2795 no . . H34A H36C 2.8665 no . . H34B H35A 2.8214 no . . H34B H35B 3.5628 no . . H34B H35C 2.5002 no . . H34B H36B 3.4331 no . . H34B H36C 3.5540 no . . H34C H35A 3.5444 no . . H34C H35C 3.5942 no . . H34C H36A 3.5648 no . . H34C H36B 2.8715 no . . H34C H36C 2.4874 no . . H35A H36A 2.9920 no . . H35A H36B 2.5547 no . . H35A H37A 3.1173 no . . H35B H36A 2.5226 no . . H35B H36B 3.0098 no . . H35B H37A 1.7919 no . . H35B H37B 3.1989 no . . H35B H37C 2.5666 no . . H35C H36A 3.5895 no . . H35C H37A 3.1792 no . . H35C H37C 3.5718 no . . H36A H37A 1.7424 no . . H36A H37B 2.9624 no . . H36A H37C 3.2205 no . . H36B H37A 3.0982 no . . H36C H37A 3.1333 no . . O1 H26C 2.8016 no . 2_646 O1 H27A 3.5534 no . 2_646 O1 H28B 3.1402 no . 2_646 C3 H30B 3.5491 no . 1_655 C8 H13A 3.2133 no . 1_545 C8 H14B 3.3280 no . 1_545 C8 H28B 3.3089 no . 2_646 C8 H31A 3.5917 no . 1_655 C9 H12A 3.5913 no . 2_746 C9 H12B 3.4560 no . 2_746 C9 H27A 3.5255 no . 2_646 C9 H28B 2.9615 no . 2_646 C9 H34A 3.2423 no . 2_656 C9 H36B 3.1905 no . 2_656 C10 H28A 2.9943 no . 1_655 C10 H28C 3.3080 no . 1_655 C10 H30B 3.5819 no . 1_655 C10 H31A 3.4303 no . 1_655 C10 H34C 3.4090 no . 1_655 C12 H9A 2.9543 no . 2_756 C12 H10B 3.3765 no . 2_756 C12 H28C 3.5572 no . 2_656 C13 H16C 3.2447 no . 2_655 C13 H37B 3.3113 no . 1_565 C14 H8C 3.5873 no . 1_565 C14 H26B 3.5444 no . 2_656 C14 H28C 3.2433 no . 2_656 C14 H36A 3.3271 no . 1_565 C14 H37A 3.4850 no . 1_565 C16 H13B 3.5507 no . 2_645 C16 H17C 3.5592 no . 2_645 C16 H18A 3.4906 no . 2_645 C17 H16B 3.5812 no . 2_655 C18 H16B 3.5669 no . 2_655 C18 H30C 3.4798 no . 1_655 C18 H31C 3.3719 no . 1_655 C18 H35B 3.1421 no . 2_655 C18 H35C 3.5143 no . 2_655 C18 H37C 3.2934 no . 2_655 C21 H10A 3.2341 no . 1_455 C22 H10A 3.0428 no . 1_455 C23 H10A 3.3957 no . 1_455 C26 H36A 3.5434 no . 2_656 C26 H36B 3.4918 no . 2_656 C26 H36C 3.2844 no . 2_656 C27 H9B 3.5243 no . 2_656 C27 H35A 2.9956 no . 1_565 C27 H36B 3.4287 no . 1_565 C28 H8C 3.5332 no . 2_656 C28 H9A 3.4112 no . 2_656 C28 H9B 3.3001 no . 2_656 C28 H10B 3.4494 no . 1_455 C28 H10C 3.0736 no . 1_455 C28 H14B 3.3741 no . 2_646 C29 H10A 3.4319 no . 1_455 C30 H10A 3.5481 no . 1_455 C30 H31B 3.3529 no . 2_555 C30 H32C 3.2295 no . 2_555 C30 H35C 3.4197 no . 2_555 C31 H10A 3.3109 no . 1_455 C31 H18C 3.1985 no . 1_455 C31 H30A 3.4713 no . 2_545 C32 H13C 3.1962 no . 2_645 C32 H30A 3.5483 no . 2_545 C32 H31B 3.5897 no . 2_555 C32 H35C 3.3801 no . 2_555 C34 H8A 3.3849 no . 1_455 C34 H9C 3.2896 no . 2_646 C34 H32B 3.5472 no . 2_545 C35 H18B 3.3126 no . 2_645 C35 H27B 3.5164 no . 1_545 C35 H30C 3.5056 no . 2_545 C35 H31C 3.4410 no . 2_545 C35 H32B 3.2070 no . 2_545 C36 H9C 3.3497 no . 2_646 C36 H14A 3.4502 no . 1_545 C36 H26B 3.4881 no . 2_646 C36 H26C 3.0244 no . 2_646 C36 H27A 3.5168 no . 1_545 C37 H13A 3.4119 no . 1_545 C37 H14B 3.4767 no . 1_545 C37 H18B 3.1173 no . 2_645 H3 H28A 3.5993 no . 1_655 H5 H16C 3.1765 no . 2_655 H8A C34 3.3849 no . 1_655 H8A H12A 3.0577 no . 1_545 H8A H13A 3.1179 no . 1_545 H8A H14B 3.3375 no . 1_545 H8A H28B 3.2821 no . 2_646 H8A H34B 3.2660 no . 1_655 H8A H34C 2.7889 no . 1_655 H8B H13A 2.8447 no . 1_545 H8B H14B 3.5590 no . 1_545 H8B H31A 2.8174 no . 1_655 H8C C14 3.5873 no . 1_545 H8C C28 3.5333 no . 2_646 H8C H12A 3.4392 no . 1_545 H8C H13A 3.1402 no . 1_545 H8C H14B 2.6273 no . 1_545 H8C H28B 2.6497 no . 2_646 H9A C12 2.9543 no . 2_746 H9A C28 3.4112 no . 2_646 H9A H12A 2.8936 no . 2_746 H9A H12B 2.5646 no . 2_746 H9A H12C 2.9106 no . 2_746 H9A H28A 3.2359 no . 2_646 H9A H28B 2.7078 no . 2_646 H9A H34A 3.1628 no . 2_656 H9B C27 3.5243 no . 2_646 H9B C28 3.3001 no . 2_646 H9B H26C 3.4916 no . 2_646 H9B H27A 2.7379 no . 2_646 H9B H28A 3.5337 no . 2_646 H9B H28B 2.4059 no . 2_646 H9B H34A 3.4177 no . 2_656 H9B H36B 2.8049 no . 2_656 H9C C34 3.2896 no . 2_656 H9C C36 3.3497 no . 2_656 H9C H12A 3.4556 no . 2_746 H9C H12B 3.5791 no . 2_746 H9C H34A 2.6573 no . 2_656 H9C H34C 3.1047 no . 2_656 H9C H36B 2.7280 no . 2_656 H9C H36C 3.1624 no . 2_656 H10A C21 3.2341 no . 1_655 H10A C22 3.0428 no . 1_655 H10A C23 3.3957 no . 1_655 H10A C29 3.4319 no . 1_655 H10A C30 3.5481 no . 1_655 H10A C31 3.3109 no . 1_655 H10A H21 3.3525 no . 1_655 H10A H28A 3.0552 no . 1_655 H10A H28C 3.5695 no . 1_655 H10A H30B 2.8225 no . 1_655 H10A H31A 2.5114 no . 1_655 H10A H34C 3.2743 no . 1_655 H10B C12 3.3765 no . 2_746 H10B C28 3.4494 no . 1_655 H10B H12A 3.1176 no . 2_746 H10B H12C 2.8503 no . 2_746 H10B H28A 3.0875 no . 1_655 H10B H28C 2.9019 no . 1_655 H10B H34C 2.7012 no . 1_655 H10C C28 3.0736 no . 1_655 H10C H12A 3.4533 no . 2_746 H10C H28A 2.3831 no . 1_655 H10C H28B 3.5144 no . 1_655 H10C H28C 2.9610 no . 1_655 H10C H30B 3.5074 no . 1_655 H12A C9 3.5913 no . 2_756 H12A H8A 3.0577 no . 1_565 H12A H8C 3.4392 no . 1_565 H12A H9A 2.8936 no . 2_756 H12A H9C 3.4556 no . 2_756 H12A H10B 3.1176 no . 2_756 H12A H10C 3.4533 no . 2_756 H12A H28C 2.9875 no . 2_656 H12A H34A 3.4363 no . 1_665 H12B C9 3.4560 no . 2_756 H12B H9A 2.5646 no . 2_756 H12B H9C 3.5791 no . 2_756 H12B H28A 3.4100 no . 1_655 H12B H34A 3.1948 no . 1_665 H12C H9A 2.9106 no . 2_756 H12C H10B 2.8503 no . 2_756 H12C H28C 3.3056 no . 2_656 H13A C8 3.2133 no . 1_565 H13A C37 3.4119 no . 1_565 H13A H8A 3.1179 no . 1_565 H13A H8B 2.8447 no . 1_565 H13A H8C 3.1402 no . 1_565 H13A H37A 3.4293 no . 1_565 H13A H37B 2.6006 no . 1_565 H13B C16 3.5507 no . 2_655 H13B H16C 2.6235 no . 2_655 H13B H17B 3.5231 no . 2_655 H13B H18B 3.0484 no . 2_655 H13B H37A 3.3550 no . 1_565 H13B H37B 3.1839 no . 1_565 H13C C32 3.1962 no . 2_655 H13C H16C 3.0503 no . 2_655 H13C H30B 3.4885 no . 1_655 H13C H32A 3.0816 no . 2_655 H13C H32B 3.2444 no . 2_655 H13C H32C 2.7434 no . 2_655 H14A C36 3.4502 no . 1_565 H14A H35A 3.5806 no . 1_565 H14A H35B 3.2918 no . 1_565 H14A H36A 2.8410 no . 1_565 H14A H36B 3.1897 no . 1_565 H14A H37A 2.9992 no . 1_565 H14A H37B 3.5534 no . 1_565 H14B C8 3.3280 no . 1_565 H14B C28 3.3741 no . 2_656 H14B C37 3.4767 no . 1_565 H14B H8A 3.3375 no . 1_565 H14B H8B 3.5590 no . 1_565 H14B H8C 2.6273 no . 1_565 H14B H26B 3.3431 no . 2_656 H14B H28B 3.0715 no . 2_656 H14B H28C 2.7902 no . 2_656 H14B H36A 2.9624 no . 1_565 H14B H37A 3.0903 no . 1_565 H14B H37B 3.0262 no . 1_565 H14C H26B 3.0625 no . 2_656 H14C H28C 2.8070 no . 2_656 H14C H36C 3.3171 no . 2_656 H16B C17 3.5812 no . 2_645 H16B C18 3.5669 no . 2_645 H16B H17B 3.4691 no . 2_645 H16B H17C 2.8886 no . 2_645 H16B H18A 3.0780 no . 2_645 H16B H18B 3.2192 no . 2_645 H16C C13 3.2447 no . 2_645 H16C H5 3.1765 no . 2_645 H16C H13B 2.6235 no . 2_645 H16C H13C 3.0503 no . 2_645 H16C H17C 3.3549 no . 2_645 H16C H18A 3.1642 no . 2_645 H17B H13B 3.5231 no . 2_645 H17B H16B 3.4691 no . 2_655 H17B H31B 3.4330 no . 2_555 H17B H31C 3.4620 no . 2_555 H17B H37C 3.4309 no . 2_655 H17C C16 3.5592 no . 2_655 H17C H16B 2.8886 no . 2_655 H17C H16C 3.3549 no . 2_655 H17C H18C 3.1880 no . 2_655 H17C H31C 3.4588 no . 2_555 H17C H37C 3.5664 no . 2_655 H18A C16 3.4906 no . 2_655 H18A H16B 3.0780 no . 2_655 H18A H16C 3.1642 no . 2_655 H18A H30B 3.4425 no . 1_655 H18A H30C 2.9323 no . 1_655 H18A H31C 3.5098 no . 1_655 H18A H35B 3.3025 no . 2_655 H18A H35C 3.3735 no . 2_655 H18A H37C 3.1750 no . 2_655 H18B C35 3.3126 no . 2_655 H18B C37 3.1173 no . 2_655 H18B H13B 3.0484 no . 2_645 H18B H16B 3.2192 no . 2_655 H18B H35B 2.5109 no . 2_655 H18B H35C 3.2996 no . 2_655 H18B H37A 3.0192 no . 2_655 H18B H37B 3.2984 no . 2_655 H18B H37C 2.5582 no . 2_655 H18C C31 3.1985 no . 1_655 H18C H17C 3.1880 no . 2_645 H18C H30C 3.1568 no . 1_655 H18C H31A 3.0446 no . 1_655 H18C H31C 2.5021 no . 1_655 H18C H35B 3.1443 no . 2_655 H18C H35C 3.2841 no . 2_655 H21 H10A 3.3525 no . 1_455 H23 H30A 3.4752 no . 2_545 H23 H30C 2.9618 no . 2_545 H23 H32B 3.1351 no . 2_545 H26A H36C 3.3961 no . 2_656 H26B C14 3.5444 no . 2_646 H26B C36 3.4881 no . 2_656 H26B H14B 3.3431 no . 2_646 H26B H14C 3.0625 no . 2_646 H26B H36A 3.3606 no . 2_656 H26B H36B 3.1376 no . 2_656 H26B H36C 3.3908 no . 2_656 H26C O1 2.8016 no . 2_656 H26C C36 3.0244 no . 2_656 H26C H9B 3.4916 no . 2_656 H26C H36A 2.8588 no . 2_656 H26C H36B 3.1293 no . 2_656 H26C H36C 2.5950 no . 2_656 H27A O1 3.5534 no . 2_656 H27A C9 3.5255 no . 2_656 H27A C36 3.5168 no . 1_565 H27A H9B 2.7379 no . 2_656 H27A H35A 2.9539 no . 1_565 H27A H36B 2.6483 no . 1_565 H27B C35 3.5164 no . 1_565 H27B H34A 3.5298 no . 1_565 H27B H35A 2.5451 no . 1_565 H27B H36B 3.4776 no . 1_565 H27C H35A 2.9954 no . 1_565 H28A C10 2.9943 no . 1_455 H28A H3 3.5993 no . 1_455 H28A H9A 3.2359 no . 2_656 H28A H9B 3.5337 no . 2_656 H28A H10A 3.0552 no . 1_455 H28A H10B 3.0875 no . 1_455 H28A H10C 2.3831 no . 1_455 H28A H12B 3.4100 no . 1_455 H28B O1 3.1402 no . 2_656 H28B C8 3.3089 no . 2_656 H28B C9 2.9615 no . 2_656 H28B H8A 3.2821 no . 2_656 H28B H8C 2.6497 no . 2_656 H28B H9A 2.7078 no . 2_656 H28B H9B 2.4059 no . 2_656 H28B H10C 3.5144 no . 1_455 H28B H14B 3.0715 no . 2_646 H28C C10 3.3080 no . 1_455 H28C C12 3.5572 no . 2_646 H28C C14 3.2433 no . 2_646 H28C H10A 3.5695 no . 1_455 H28C H10B 2.9019 no . 1_455 H28C H10C 2.9610 no . 1_455 H28C H12A 2.9875 no . 2_646 H28C H12C 3.3056 no . 2_646 H28C H14B 2.7902 no . 2_646 H28C H14C 2.8070 no . 2_646 H30A C31 3.4713 no . 2_555 H30A C32 3.5483 no . 2_555 H30A H23 3.4752 no . 2_555 H30A H31B 2.6619 no . 2_555 H30A H31C 3.5390 no . 2_555 H30A H32B 3.5966 no . 2_555 H30A H32C 2.7736 no . 2_555 H30B C3 3.5491 no . 1_455 H30B C10 3.5819 no . 1_455 H30B H10A 2.8225 no . 1_455 H30B H10C 3.5074 no . 1_455 H30B H13C 3.4885 no . 1_455 H30B H18A 3.4425 no . 1_455 H30B H32C 3.5102 no . 2_555 H30C C18 3.4798 no . 1_455 H30C C35 3.5056 no . 2_555 H30C H18A 2.9323 no . 1_455 H30C H18C 3.1568 no . 1_455 H30C H23 2.9618 no . 2_555 H30C H31B 3.2230 no . 2_555 H30C H32C 2.9303 no . 2_555 H30C H35C 2.5479 no . 2_555 H31A C8 3.5917 no . 1_455 H31A C10 3.4303 no . 1_455 H31A H8B 2.8174 no . 1_455 H31A H10A 2.5114 no . 1_455 H31A H18C 3.0446 no . 1_455 H31B C30 3.3529 no . 2_545 H31B C32 3.5897 no . 2_545 H31B H17B 3.4330 no . 2_545 H31B H30A 2.6619 no . 2_545 H31B H30C 3.2230 no . 2_545 H31B H32A 3.0261 no . 2_545 H31B H32B 3.3890 no . 2_545 H31C C18 3.3719 no . 1_455 H31C C35 3.4410 no . 2_555 H31C H17B 3.4620 no . 2_545 H31C H17C 3.4588 no . 2_545 H31C H18A 3.5098 no . 1_455 H31C H18C 2.5021 no . 1_455 H31C H30A 3.5390 no . 2_545 H31C H35A 3.3360 no . 2_555 H31C H35C 2.8390 no . 2_555 H32A H13C 3.0816 no . 2_645 H32A H31B 3.0261 no . 2_555 H32B C34 3.5472 no . 2_555 H32B C35 3.2070 no . 2_555 H32B H13C 3.2444 no . 2_645 H32B H23 3.1351 no . 2_555 H32B H30A 3.5966 no . 2_545 H32B H31B 3.3890 no . 2_555 H32B H34B 2.7951 no . 2_555 H32B H35A 3.1270 no . 2_555 H32B H35C 2.4857 no . 2_555 H32C C30 3.2295 no . 2_545 H32C H13C 2.7434 no . 2_645 H32C H30A 2.7736 no . 2_545 H32C H30B 3.5102 no . 2_545 H32C H30C 2.9303 no . 2_545 H34A C9 3.2423 no . 2_646 H34A H9A 3.1628 no . 2_646 H34A H9B 3.4177 no . 2_646 H34A H9C 2.6573 no . 2_646 H34A H12A 3.4363 no . 1_445 H34A H12B 3.1948 no . 1_445 H34A H27B 3.5298 no . 1_545 H34B H8A 3.2660 no . 1_455 H34B H32B 2.7951 no . 2_545 H34C C10 3.4090 no . 1_455 H34C H8A 2.7889 no . 1_455 H34C H9C 3.1047 no . 2_646 H34C H10A 3.2743 no . 1_455 H34C H10B 2.7012 no . 1_455 H35A C27 2.9956 no . 1_545 H35A H14A 3.5806 no . 1_545 H35A H27A 2.9539 no . 1_545 H35A H27B 2.5451 no . 1_545 H35A H27C 2.9954 no . 1_545 H35A H31C 3.3360 no . 2_545 H35A H32B 3.1270 no . 2_545 H35B C18 3.1421 no . 2_645 H35B H14A 3.2918 no . 1_545 H35B H18A 3.3025 no . 2_645 H35B H18B 2.5109 no . 2_645 H35B H18C 3.1443 no . 2_645 H35C C18 3.5143 no . 2_645 H35C C30 3.4197 no . 2_545 H35C C32 3.3801 no . 2_545 H35C H18A 3.3735 no . 2_645 H35C H18B 3.2996 no . 2_645 H35C H18C 3.2841 no . 2_645 H35C H30C 2.5479 no . 2_545 H35C H31C 2.8390 no . 2_545 H35C H32B 2.4857 no . 2_545 H36A C14 3.3271 no . 1_545 H36A C26 3.5434 no . 2_646 H36A H14A 2.8410 no . 1_545 H36A H14B 2.9624 no . 1_545 H36A H26B 3.3606 no . 2_646 H36A H26C 2.8588 no . 2_646 H36B C9 3.1905 no . 2_646 H36B C26 3.4918 no . 2_646 H36B C27 3.4287 no . 1_545 H36B H9B 2.8049 no . 2_646 H36B H9C 2.7280 no . 2_646 H36B H14A 3.1897 no . 1_545 H36B H26B 3.1376 no . 2_646 H36B H26C 3.1293 no . 2_646 H36B H27A 2.6483 no . 1_545 H36B H27B 3.4776 no . 1_545 H36C C26 3.2844 no . 2_646 H36C H9C 3.1624 no . 2_646 H36C H14C 3.3171 no . 2_646 H36C H26A 3.3961 no . 2_646 H36C H26B 3.3908 no . 2_646 H36C H26C 2.5950 no . 2_646 H37A C14 3.4850 no . 1_545 H37A H13A 3.4293 no . 1_545 H37A H13B 3.3550 no . 1_545 H37A H14A 2.9992 no . 1_545 H37A H14B 3.0903 no . 1_545 H37A H18B 3.0192 no . 2_645 H37B C13 3.3113 no . 1_545 H37B H13A 2.6006 no . 1_545 H37B H13B 3.1839 no . 1_545 H37B H14A 3.5534 no . 1_545 H37B H14B 3.0262 no . 1_545 H37B H18B 3.2984 no . 2_645 H37C C18 3.2934 no . 2_645 H37C H17B 3.4309 no . 2_645 H37C H17C 3.5664 no . 2_645 H37C H18A 3.1750 no . 2_645 H37C H18B 2.5582 no . 2_645 data_5 _database_code_depnum_ccdc_archive 'CCDC 898343' #TrackingRef '5.cif' _chemical_formula_sum 'C39 H65 Cl2 O P' _chemical_formula_moiety 'C39 H65 Cl2 O P' _chemical_formula_weight 651.82 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 20.653(4) _cell_length_b 11.1027(18) _cell_length_c 17.718(3) _cell_angle_alpha 90.0000 _cell_angle_beta 111.573(4) _cell_angle_gamma 90.0000 _cell_volume 3778.0(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12470 _cell_measurement_theta_min 1.83 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424.00 _exptl_absorpt_coefficient_mu 0.242 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.841 _exptl_absorpt_correction_T_max 0.976 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 23215 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6894 _reflns_number_gt 5803 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.1505 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6894 _refine_ls_number_parameters 388 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^+1.7507P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.004 _refine_diff_density_max 0.440 _refine_diff_density_min -0.560 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.41834(4) 0.60554(7) 0.02282(4) 0.0448(2) Uani 1.0 4 d . . . Cl2 Cl 0.49038(4) 0.77295(8) -0.04553(4) 0.0552(3) Uani 1.0 4 d . . . P1 P 0.32567(3) 0.19523(5) 0.21769(3) 0.01621(16) Uani 1.0 4 d . . . O1 O 0.37923(7) 0.22370(13) 0.29871(8) 0.0214(4) Uani 1.0 4 d . . . C1 C 0.24501(10) 0.29107(19) 0.19534(12) 0.0173(5) Uani 1.0 4 d . . . C2 C 0.24800(10) 0.38625(19) 0.25283(12) 0.0182(5) Uani 1.0 4 d . . . C3 C 0.18623(10) 0.42351(19) 0.25945(12) 0.0199(5) Uani 1.0 4 d . . . C4 C 0.12062(10) 0.38763(19) 0.20775(12) 0.0185(5) Uani 1.0 4 d . . . C5 C 0.11912(11) 0.3180(2) 0.14226(12) 0.0205(5) Uani 1.0 4 d . . . C6 C 0.17761(10) 0.26713(18) 0.13345(12) 0.0170(5) Uani 1.0 4 d . . . C7 C 0.31251(10) 0.46264(19) 0.30891(12) 0.0207(5) Uani 1.0 4 d . . . C8 C 0.36774(11) 0.4838(2) 0.27169(13) 0.0229(5) Uani 1.0 4 d . . . C9 C 0.34396(11) 0.4102(2) 0.39558(12) 0.0255(5) Uani 1.0 4 d . . . C10 C 0.28879(12) 0.5921(2) 0.31941(15) 0.0288(6) Uani 1.0 4 d . . . C11 C 0.05274(10) 0.4247(2) 0.21751(12) 0.0205(5) Uani 1.0 4 d . . . C12 C 0.06579(12) 0.5034(3) 0.29306(13) 0.0290(6) Uani 1.0 4 d . . . C13 C 0.00709(11) 0.4962(3) 0.14291(13) 0.0264(6) Uani 1.0 4 d . . . C14 C 0.01341(12) 0.3108(2) 0.22553(14) 0.0274(6) Uani 1.0 4 d . . . C15 C 0.15520(10) 0.20021(19) 0.04882(12) 0.0199(5) Uani 1.0 4 d . . . C16 C 0.21024(11) 0.1349(2) 0.02643(12) 0.0217(5) Uani 1.0 4 d . . . C17 C 0.09706(11) 0.1074(2) 0.03993(13) 0.0228(5) Uani 1.0 4 d . . . C18 C 0.12549(12) 0.2984(2) -0.01716(12) 0.0249(5) Uani 1.0 4 d . . . C19 C 0.30091(10) 0.03287(19) 0.20763(11) 0.0172(5) Uani 1.0 4 d . . . C20 C 0.33327(10) -0.05060(19) 0.16978(11) 0.0180(5) Uani 1.0 4 d . . . C21 C 0.29194(10) -0.14135(19) 0.12162(12) 0.0190(5) Uani 1.0 4 d . . . C22 C 0.22454(11) -0.16529(19) 0.11715(12) 0.0190(5) Uani 1.0 4 d . . . C23 C 0.20446(11) -0.10738(19) 0.17429(12) 0.0196(5) Uani 1.0 4 d . . . C24 C 0.24182(10) -0.01170(19) 0.22220(11) 0.0173(5) Uani 1.0 4 d . . . C25 C 0.41266(10) -0.0645(2) 0.18814(12) 0.0204(5) Uani 1.0 4 d . . . C26 C 0.45938(10) 0.0110(2) 0.26009(13) 0.0242(5) Uani 1.0 4 d . . . C27 C 0.43225(11) -0.0467(3) 0.11298(13) 0.0265(5) Uani 1.0 4 d . . . C28 C 0.43100(11) -0.1968(2) 0.21663(14) 0.0252(5) Uani 1.0 4 d . . . C29 C 0.17866(11) -0.2573(2) 0.05610(12) 0.0230(5) Uani 1.0 4 d . . . C30 C 0.16358(12) -0.2082(3) -0.02996(13) 0.0285(6) Uani 1.0 4 d . . . C31 C 0.21568(14) -0.3790(2) 0.06496(14) 0.0326(6) Uani 1.0 4 d . . . C32 C 0.10965(14) -0.2773(3) 0.06758(17) 0.0445(8) Uani 1.0 4 d . . . C33 C 0.22124(11) 0.0193(2) 0.29598(12) 0.0207(5) Uani 1.0 4 d . . . C34 C 0.23035(13) -0.1000(2) 0.34441(13) 0.0288(6) Uani 1.0 4 d . . . C35 C 0.14555(11) 0.0602(3) 0.27089(14) 0.0284(6) Uani 1.0 4 d . . . C36 C 0.26805(12) 0.1104(2) 0.35576(13) 0.0269(6) Uani 1.0 4 d . . . C37 C 0.35970(10) 0.2255(2) 0.13708(12) 0.0205(5) Uani 1.0 4 d . . . C38 C 0.34087(12) 0.3451(2) 0.09076(13) 0.0259(5) Uani 1.0 4 d . . . C41 C 0.49851(12) 0.6744(3) 0.03484(15) 0.0345(6) Uani 1.0 4 d . . . H3 H 0.1891 0.4772 0.3023 0.0239 Uiso 1.0 4 calc R . . H5 H 0.0752 0.3040 0.1005 0.0246 Uiso 1.0 4 calc R . . H8A H 0.3873 0.4063 0.2641 0.0275 Uiso 1.0 4 calc R . . H8B H 0.4049 0.5347 0.3081 0.0275 Uiso 1.0 4 calc R . . H8C H 0.3464 0.5240 0.2191 0.0275 Uiso 1.0 4 calc R . . H9A H 0.3786 0.4664 0.4307 0.0306 Uiso 1.0 4 calc R . . H9B H 0.3664 0.3329 0.3941 0.0306 Uiso 1.0 4 calc R . . H9C H 0.3069 0.3980 0.4169 0.0306 Uiso 1.0 4 calc R . . H10A H 0.2700 0.6318 0.2664 0.0345 Uiso 1.0 4 calc R . . H10B H 0.3287 0.6381 0.3555 0.0345 Uiso 1.0 4 calc R . . H10C H 0.2527 0.5882 0.3430 0.0345 Uiso 1.0 4 calc R . . H12A H 0.0902 0.5771 0.2885 0.0348 Uiso 1.0 4 calc R . . H12B H 0.0943 0.4588 0.3416 0.0348 Uiso 1.0 4 calc R . . H12C H 0.0212 0.5245 0.2972 0.0348 Uiso 1.0 4 calc R . . H13A H -0.0038 0.4460 0.0943 0.0316 Uiso 1.0 4 calc R . . H13B H 0.0321 0.5685 0.1372 0.0316 Uiso 1.0 4 calc R . . H13C H -0.0362 0.5197 0.1496 0.0316 Uiso 1.0 4 calc R . . H14A H 0.0424 0.2646 0.2731 0.0329 Uiso 1.0 4 calc R . . H14B H 0.0028 0.2613 0.1767 0.0329 Uiso 1.0 4 calc R . . H14C H -0.0301 0.3339 0.2319 0.0329 Uiso 1.0 4 calc R . . H16A H 0.1880 0.0936 -0.0256 0.0261 Uiso 1.0 4 calc R . . H16B H 0.2340 0.0758 0.0686 0.0261 Uiso 1.0 4 calc R . . H16C H 0.2442 0.1933 0.0219 0.0261 Uiso 1.0 4 calc R . . H17A H 0.1164 0.0397 0.0769 0.0274 Uiso 1.0 4 calc R . . H17B H 0.0780 0.0779 -0.0161 0.0274 Uiso 1.0 4 calc R . . H17C H 0.0599 0.1458 0.0534 0.0274 Uiso 1.0 4 calc R . . H18A H 0.1102 0.2611 -0.0710 0.0299 Uiso 1.0 4 calc R . . H18B H 0.1617 0.3583 -0.0123 0.0299 Uiso 1.0 4 calc R . . H18C H 0.0858 0.3379 -0.0098 0.0299 Uiso 1.0 4 calc R . . H21 H 0.3107 -0.1893 0.0902 0.0228 Uiso 1.0 4 calc R . . H23 H 0.1633 -0.1339 0.1813 0.0235 Uiso 1.0 4 calc R . . H26A H 0.4558 0.0961 0.2445 0.0290 Uiso 1.0 4 calc R . . H26B H 0.5078 -0.0157 0.2756 0.0290 Uiso 1.0 4 calc R . . H26C H 0.4444 0.0007 0.3061 0.0290 Uiso 1.0 4 calc R . . H27A H 0.4295 0.0390 0.0990 0.0318 Uiso 1.0 4 calc R . . H27B H 0.3999 -0.0922 0.0672 0.0318 Uiso 1.0 4 calc R . . H27C H 0.4798 -0.0757 0.1249 0.0318 Uiso 1.0 4 calc R . . H28A H 0.4810 -0.2101 0.2307 0.0302 Uiso 1.0 4 calc R . . H28B H 0.4047 -0.2517 0.1728 0.0302 Uiso 1.0 4 calc R . . H28C H 0.4189 -0.2119 0.2644 0.0302 Uiso 1.0 4 calc R . . H30A H 0.1381 -0.1320 -0.0369 0.0342 Uiso 1.0 4 calc R . . H30B H 0.1354 -0.2667 -0.0700 0.0342 Uiso 1.0 4 calc R . . H30C H 0.2076 -0.1948 -0.0378 0.0342 Uiso 1.0 4 calc R . . H31A H 0.1862 -0.4350 0.0239 0.0391 Uiso 1.0 4 calc R . . H31B H 0.2245 -0.4117 0.1192 0.0391 Uiso 1.0 4 calc R . . H31C H 0.2600 -0.3681 0.0574 0.0391 Uiso 1.0 4 calc R . . H32A H 0.0846 -0.2007 0.0606 0.0534 Uiso 1.0 4 calc R . . H32B H 0.1188 -0.3087 0.1222 0.0534 Uiso 1.0 4 calc R . . H32C H 0.0814 -0.3353 0.0272 0.0534 Uiso 1.0 4 calc R . . H34A H 0.2163 -0.0877 0.3910 0.0346 Uiso 1.0 4 calc R . . H34B H 0.2793 -0.1249 0.3636 0.0346 Uiso 1.0 4 calc R . . H34C H 0.2012 -0.1627 0.3092 0.0346 Uiso 1.0 4 calc R . . H35A H 0.1399 0.1392 0.2447 0.0341 Uiso 1.0 4 calc R . . H35B H 0.1331 0.0658 0.3191 0.0341 Uiso 1.0 4 calc R . . H35C H 0.1151 0.0017 0.2328 0.0341 Uiso 1.0 4 calc R . . H36A H 0.2599 0.1908 0.3311 0.0323 Uiso 1.0 4 calc R . . H36B H 0.3169 0.0880 0.3693 0.0323 Uiso 1.0 4 calc R . . H36C H 0.2574 0.1111 0.4053 0.0323 Uiso 1.0 4 calc R . . H37A H 0.4111 0.2205 0.1616 0.0245 Uiso 1.0 4 calc R . . H37B H 0.3438 0.1596 0.0969 0.0245 Uiso 1.0 4 calc R . . H38A H 0.3579 0.4122 0.1289 0.0311 Uiso 1.0 4 calc R . . H38B H 0.2902 0.3510 0.0639 0.0311 Uiso 1.0 4 calc R . . H38C H 0.3624 0.3484 0.0499 0.0311 Uiso 1.0 4 calc R . . H41A H 0.5156 0.7196 0.0866 0.0414 Uiso 1.0 4 calc R . . H41B H 0.5332 0.6114 0.0375 0.0414 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0417(4) 0.0458(5) 0.0463(4) -0.0153(3) 0.0154(3) -0.0042(3) Cl2 0.0463(5) 0.0789(6) 0.0363(4) -0.0157(4) 0.0104(4) 0.0151(4) P1 0.0136(3) 0.0170(3) 0.0174(3) -0.0004(2) 0.0050(3) -0.0008(2) O1 0.0181(8) 0.0222(9) 0.0203(8) 0.0006(6) 0.0027(6) -0.0028(6) C1 0.0182(10) 0.0178(11) 0.0169(10) -0.0004(8) 0.0075(9) 0.0019(8) C2 0.0160(10) 0.0174(12) 0.0193(10) 0.0006(8) 0.0044(8) 0.0023(8) C3 0.0195(11) 0.0200(12) 0.0188(10) 0.0012(9) 0.0053(9) -0.0031(9) C4 0.0180(11) 0.0183(12) 0.0199(10) 0.0010(9) 0.0076(9) 0.0023(8) C5 0.0171(10) 0.0219(12) 0.0204(10) -0.0002(9) 0.0044(9) -0.0005(9) C6 0.0160(10) 0.0158(11) 0.0183(10) 0.0009(8) 0.0051(8) 0.0012(8) C7 0.0152(10) 0.0192(12) 0.0237(11) 0.0001(9) 0.0026(9) -0.0029(9) C8 0.0167(10) 0.0200(12) 0.0294(11) -0.0030(9) 0.0053(9) -0.0022(9) C9 0.0210(11) 0.0299(13) 0.0211(11) -0.0033(10) 0.0024(9) -0.0063(9) C10 0.0216(11) 0.0227(13) 0.0380(13) -0.0007(9) 0.0062(10) -0.0098(10) C11 0.0161(10) 0.0226(12) 0.0226(11) 0.0012(9) 0.0068(9) -0.0034(9) C12 0.0222(12) 0.0351(15) 0.0295(12) 0.0049(10) 0.0092(10) -0.0075(10) C13 0.0182(11) 0.0312(14) 0.0308(12) 0.0058(10) 0.0102(10) 0.0049(10) C14 0.0228(12) 0.0265(14) 0.0359(13) 0.0006(10) 0.0143(10) 0.0008(10) C15 0.0185(11) 0.0213(12) 0.0173(10) 0.0006(9) 0.0034(9) -0.0017(9) C16 0.0192(11) 0.0244(13) 0.0178(10) 0.0008(9) 0.0023(9) -0.0033(9) C17 0.0175(11) 0.0239(13) 0.0228(11) -0.0012(9) 0.0025(9) -0.0041(9) C18 0.0276(12) 0.0259(13) 0.0188(11) 0.0040(10) 0.0056(10) 0.0004(9) C19 0.0159(10) 0.0186(12) 0.0142(9) 0.0008(8) 0.0022(8) -0.0002(8) C20 0.0184(10) 0.0191(12) 0.0169(10) 0.0025(9) 0.0070(9) 0.0026(8) C21 0.0209(11) 0.0175(12) 0.0185(10) 0.0026(9) 0.0071(9) -0.0016(8) C22 0.0205(11) 0.0163(11) 0.0188(10) -0.0014(9) 0.0058(9) -0.0001(9) C23 0.0159(10) 0.0203(12) 0.0222(10) -0.0019(9) 0.0065(9) 0.0010(9) C24 0.0151(10) 0.0185(12) 0.0177(10) 0.0027(8) 0.0055(9) 0.0033(8) C25 0.0184(10) 0.0226(12) 0.0219(10) 0.0014(9) 0.0092(9) -0.0014(9) C26 0.0154(10) 0.0254(13) 0.0281(11) 0.0035(9) 0.0039(9) -0.0019(9) C27 0.0214(11) 0.0292(14) 0.0304(12) 0.0016(10) 0.0113(10) -0.0016(10) C28 0.0196(11) 0.0222(13) 0.0295(12) 0.0044(9) 0.0039(10) 0.0011(9) C29 0.0229(11) 0.0227(13) 0.0215(11) -0.0070(9) 0.0058(9) -0.0045(9) C30 0.0318(13) 0.0270(13) 0.0203(11) -0.0001(10) 0.0019(10) -0.0037(9) C31 0.0452(15) 0.0194(13) 0.0259(12) -0.0028(11) 0.0046(11) -0.0029(10) C32 0.0363(15) 0.0567(19) 0.0438(15) -0.0277(14) 0.0186(13) -0.0276(14) C33 0.0230(11) 0.0219(12) 0.0197(10) -0.0015(9) 0.0109(9) 0.0023(9) C34 0.0368(14) 0.0260(14) 0.0256(12) -0.0005(10) 0.0138(11) 0.0021(10) C35 0.0253(12) 0.0361(15) 0.0281(12) 0.0044(10) 0.0147(10) 0.0033(10) C36 0.0336(13) 0.0282(14) 0.0217(11) -0.0030(10) 0.0134(10) -0.0027(9) C37 0.0166(10) 0.0228(12) 0.0216(11) 0.0001(9) 0.0067(9) 0.0022(9) C38 0.0282(12) 0.0242(13) 0.0252(11) -0.0039(10) 0.0098(10) 0.0019(9) C41 0.0278(13) 0.0353(16) 0.0336(13) -0.0019(11) 0.0032(11) 0.0011(11) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cl1 C41 1.764(3) yes . . Cl2 C41 1.754(3) yes . . P1 O1 1.4888(13) yes . . P1 C1 1.892(3) yes . . P1 C19 1.864(3) yes . . P1 C37 1.840(3) yes . . C1 C2 1.453(3) yes . . C1 C6 1.445(3) yes . . C2 C3 1.386(4) yes . . C2 C7 1.584(3) yes . . C3 C4 1.386(3) yes . . C4 C5 1.385(4) yes . . C4 C11 1.531(4) yes . . C5 C6 1.393(4) yes . . C6 C15 1.582(3) yes . . C7 C8 1.531(4) yes . . C7 C9 1.544(3) yes . . C7 C10 1.552(4) yes . . C11 C12 1.537(4) yes . . C11 C13 1.533(3) yes . . C11 C14 1.537(4) yes . . C15 C16 1.519(4) yes . . C15 C17 1.546(4) yes . . C15 C18 1.551(3) yes . . C19 C20 1.444(4) yes . . C19 C24 1.426(4) yes . . C20 C21 1.391(3) yes . . C20 C25 1.557(3) yes . . C21 C22 1.390(4) yes . . C22 C23 1.385(4) yes . . C22 C29 1.535(3) yes . . C23 C24 1.401(3) yes . . C24 C33 1.555(4) yes . . C25 C26 1.534(3) yes . . C25 C27 1.540(4) yes . . C25 C28 1.554(3) yes . . C29 C30 1.539(4) yes . . C29 C31 1.532(4) yes . . C29 C32 1.528(4) yes . . C33 C34 1.552(4) yes . . C33 C35 1.528(4) yes . . C33 C36 1.525(3) yes . . C37 C38 1.534(4) yes . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.990 no . . C37 H37B 0.990 no . . C38 H38A 0.980 no . . C38 H38B 0.980 no . . C38 H38C 0.980 no . . C41 H41A 0.990 no . . C41 H41B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 P1 C1 111.55(9) yes . . . O1 P1 C19 112.20(8) yes . . . O1 P1 C37 110.44(10) yes . . . C1 P1 C19 109.54(10) yes . . . C1 P1 C37 107.04(10) yes . . . C19 P1 C37 105.79(11) yes . . . P1 C1 C2 117.07(13) yes . . . P1 C1 C6 125.72(16) yes . . . C2 C1 C6 116.52(19) yes . . . C1 C2 C3 118.23(17) yes . . . C1 C2 C7 129.7(2) yes . . . C3 C2 C7 112.03(19) yes . . . C2 C3 C4 124.4(2) yes . . . C3 C4 C5 115.4(2) yes . . . C3 C4 C11 124.2(2) yes . . . C5 C4 C11 120.35(17) yes . . . C4 C5 C6 124.53(17) yes . . . C1 C6 C5 118.25(19) yes . . . C1 C6 C15 132.1(2) yes . . . C5 C6 C15 109.45(16) yes . . . C2 C7 C8 113.58(18) yes . . . C2 C7 C9 111.79(18) yes . . . C2 C7 C10 109.97(16) yes . . . C8 C7 C9 112.24(17) yes . . . C8 C7 C10 103.15(19) yes . . . C9 C7 C10 105.42(19) yes . . . C4 C11 C12 112.12(16) yes . . . C4 C11 C13 109.9(2) yes . . . C4 C11 C14 109.05(19) yes . . . C12 C11 C13 108.16(19) yes . . . C12 C11 C14 108.5(2) yes . . . C13 C11 C14 109.11(16) yes . . . C6 C15 C16 119.04(15) yes . . . C6 C15 C17 110.80(19) yes . . . C6 C15 C18 106.32(17) yes . . . C16 C15 C17 106.45(18) yes . . . C16 C15 C18 105.4(2) yes . . . C17 C15 C18 108.34(16) yes . . . P1 C19 C20 120.50(17) yes . . . P1 C19 C24 122.77(17) yes . . . C20 C19 C24 115.75(19) yes . . . C19 C20 C21 117.73(19) yes . . . C19 C20 C25 126.74(17) yes . . . C21 C20 C25 114.68(19) yes . . . C20 C21 C22 123.3(3) yes . . . C21 C22 C23 115.60(18) yes . . . C21 C22 C29 120.9(2) yes . . . C23 C22 C29 123.4(2) yes . . . C22 C23 C24 123.3(3) yes . . . C19 C24 C23 118.1(2) yes . . . C19 C24 C33 126.32(17) yes . . . C23 C24 C33 114.7(2) yes . . . C20 C25 C26 114.30(19) yes . . . C20 C25 C27 113.44(15) yes . . . C20 C25 C28 105.89(18) yes . . . C26 C25 C27 111.32(19) yes . . . C26 C25 C28 104.04(16) yes . . . C27 C25 C28 107.0(2) yes . . . C22 C29 C30 108.07(19) yes . . . C22 C29 C31 111.04(16) yes . . . C22 C29 C32 111.5(2) yes . . . C30 C29 C31 109.0(2) yes . . . C30 C29 C32 108.93(18) yes . . . C31 C29 C32 108.2(3) yes . . . C24 C33 C34 105.11(19) yes . . . C24 C33 C35 112.82(16) yes . . . C24 C33 C36 115.6(2) yes . . . C34 C33 C35 108.5(2) yes . . . C34 C33 C36 105.38(16) yes . . . C35 C33 C36 108.9(2) yes . . . P1 C37 C38 118.65(18) yes . . . Cl1 C41 Cl2 111.52(12) yes . . . C2 C3 H3 117.805 no . . . C4 C3 H3 117.815 no . . . C4 C5 H5 117.741 no . . . C6 C5 H5 117.726 no . . . C7 C8 H8A 109.475 no . . . C7 C8 H8B 109.461 no . . . C7 C8 H8C 109.479 no . . . H8A C8 H8B 109.475 no . . . H8A C8 H8C 109.470 no . . . H8B C8 H8C 109.468 no . . . C7 C9 H9A 109.469 no . . . C7 C9 H9B 109.467 no . . . C7 C9 H9C 109.464 no . . . H9A C9 H9B 109.479 no . . . H9A C9 H9C 109.473 no . . . H9B C9 H9C 109.475 no . . . C7 C10 H10A 109.476 no . . . C7 C10 H10B 109.477 no . . . C7 C10 H10C 109.465 no . . . H10A C10 H10B 109.478 no . . . H10A C10 H10C 109.471 no . . . H10B C10 H10C 109.461 no . . . C11 C12 H12A 109.473 no . . . C11 C12 H12B 109.474 no . . . C11 C12 H12C 109.472 no . . . H12A C12 H12B 109.472 no . . . H12A C12 H12C 109.468 no . . . H12B C12 H12C 109.469 no . . . C11 C13 H13A 109.468 no . . . C11 C13 H13B 109.473 no . . . C11 C13 H13C 109.474 no . . . H13A C13 H13B 109.467 no . . . H13A C13 H13C 109.473 no . . . H13B C13 H13C 109.472 no . . . C11 C14 H14A 109.479 no . . . C11 C14 H14B 109.466 no . . . C11 C14 H14C 109.473 no . . . H14A C14 H14B 109.473 no . . . H14A C14 H14C 109.470 no . . . H14B C14 H14C 109.466 no . . . C15 C16 H16A 109.463 no . . . C15 C16 H16B 109.464 no . . . C15 C16 H16C 109.468 no . . . H16A C16 H16B 109.475 no . . . H16A C16 H16C 109.477 no . . . H16B C16 H16C 109.480 no . . . C15 C17 H17A 109.476 no . . . C15 C17 H17B 109.464 no . . . C15 C17 H17C 109.472 no . . . H17A C17 H17B 109.476 no . . . H17A C17 H17C 109.475 no . . . H17B C17 H17C 109.465 no . . . C15 C18 H18A 109.471 no . . . C15 C18 H18B 109.471 no . . . C15 C18 H18C 109.464 no . . . H18A C18 H18B 109.486 no . . . H18A C18 H18C 109.464 no . . . H18B C18 H18C 109.472 no . . . C20 C21 H21 118.346 no . . . C22 C21 H21 118.365 no . . . C22 C23 H23 118.364 no . . . C24 C23 H23 118.367 no . . . C25 C26 H26A 109.472 no . . . C25 C26 H26B 109.465 no . . . C25 C26 H26C 109.469 no . . . H26A C26 H26B 109.473 no . . . H26A C26 H26C 109.475 no . . . H26B C26 H26C 109.473 no . . . C25 C27 H27A 109.462 no . . . C25 C27 H27B 109.468 no . . . C25 C27 H27C 109.472 no . . . H27A C27 H27B 109.472 no . . . H27A C27 H27C 109.480 no . . . H27B C27 H27C 109.473 no . . . C25 C28 H28A 109.478 no . . . C25 C28 H28B 109.474 no . . . C25 C28 H28C 109.471 no . . . H28A C28 H28B 109.458 no . . . H28A C28 H28C 109.476 no . . . H28B C28 H28C 109.470 no . . . C29 C30 H30A 109.469 no . . . C29 C30 H30B 109.477 no . . . C29 C30 H30C 109.478 no . . . H30A C30 H30B 109.473 no . . . H30A C30 H30C 109.468 no . . . H30B C30 H30C 109.463 no . . . C29 C31 H31A 109.471 no . . . C29 C31 H31B 109.479 no . . . C29 C31 H31C 109.475 no . . . H31A C31 H31B 109.479 no . . . H31A C31 H31C 109.456 no . . . H31B C31 H31C 109.467 no . . . C29 C32 H32A 109.460 no . . . C29 C32 H32B 109.466 no . . . C29 C32 H32C 109.469 no . . . H32A C32 H32B 109.479 no . . . H32A C32 H32C 109.475 no . . . H32B C32 H32C 109.479 no . . . C33 C34 H34A 109.471 no . . . C33 C34 H34B 109.473 no . . . C33 C34 H34C 109.462 no . . . H34A C34 H34B 109.477 no . . . H34A C34 H34C 109.474 no . . . H34B C34 H34C 109.470 no . . . C33 C35 H35A 109.474 no . . . C33 C35 H35B 109.474 no . . . C33 C35 H35C 109.467 no . . . H35A C35 H35B 109.475 no . . . H35A C35 H35C 109.466 no . . . H35B C35 H35C 109.472 no . . . C33 C36 H36A 109.476 no . . . C33 C36 H36B 109.472 no . . . C33 C36 H36C 109.471 no . . . H36A C36 H36B 109.470 no . . . H36A C36 H36C 109.462 no . . . H36B C36 H36C 109.476 no . . . P1 C37 H37A 107.644 no . . . P1 C37 H37B 107.658 no . . . C38 C37 H37A 107.650 no . . . C38 C37 H37B 107.656 no . . . H37A C37 H37B 107.062 no . . . C37 C38 H38A 109.475 no . . . C37 C38 H38B 109.468 no . . . C37 C38 H38C 109.472 no . . . H38A C38 H38B 109.474 no . . . H38A C38 H38C 109.477 no . . . H38B C38 H38C 109.461 no . . . Cl1 C41 H41A 109.319 no . . . Cl1 C41 H41B 109.319 no . . . Cl2 C41 H41A 109.326 no . . . Cl2 C41 H41B 109.321 no . . . H41A C41 H41B 107.961 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 P1 C1 C2 6.79(19) no . . . . O1 P1 C1 C6 -163.27(16) no . . . . O1 P1 C19 C20 -96.16(14) no . . . . O1 P1 C19 C24 95.64(14) no . . . . O1 P1 C37 C38 -98.18(13) no . . . . C1 P1 C19 C20 139.38(12) no . . . . C1 P1 C19 C24 -28.81(16) no . . . . C19 P1 C1 C2 131.63(14) no . . . . C19 P1 C1 C6 -38.4(2) no . . . . C1 P1 C37 C38 23.43(15) no . . . . C37 P1 C1 C2 -114.12(15) no . . . . C37 P1 C1 C6 75.82(19) no . . . . C19 P1 C37 C38 140.18(12) no . . . . C37 P1 C19 C20 24.33(14) no . . . . C37 P1 C19 C24 -143.86(12) no . . . . P1 C1 C2 C3 -153.42(14) no . . . . P1 C1 C2 C7 30.0(3) no . . . . P1 C1 C6 C5 157.60(15) no . . . . P1 C1 C6 C15 -28.7(4) no . . . . C2 C1 C6 C5 -12.5(3) no . . . . C2 C1 C6 C15 161.15(19) no . . . . C6 C1 C2 C3 17.6(3) no . . . . C6 C1 C2 C7 -159.00(18) no . . . . C1 C2 C3 C4 -8.8(3) no . . . . C1 C2 C7 C8 31.9(3) no . . . . C1 C2 C7 C9 -96.4(3) no . . . . C1 C2 C7 C10 146.9(2) no . . . . C3 C2 C7 C8 -144.88(17) no . . . . C3 C2 C7 C9 86.9(2) no . . . . C3 C2 C7 C10 -29.9(3) no . . . . C7 C2 C3 C4 168.33(17) no . . . . C2 C3 C4 C5 -5.5(3) no . . . . C2 C3 C4 C11 177.23(18) no . . . . C3 C4 C5 C6 11.2(4) no . . . . C3 C4 C11 C12 -1.8(3) no . . . . C3 C4 C11 C13 118.5(2) no . . . . C3 C4 C11 C14 -121.9(2) no . . . . C5 C4 C11 C12 -178.94(18) no . . . . C5 C4 C11 C13 -58.6(3) no . . . . C5 C4 C11 C14 60.9(3) no . . . . C11 C4 C5 C6 -171.45(18) no . . . . C4 C5 C6 C1 -2.0(4) no . . . . C4 C5 C6 C15 -177.00(19) no . . . . C1 C6 C15 C16 7.4(4) no . . . . C1 C6 C15 C17 131.2(3) no . . . . C1 C6 C15 C18 -111.2(3) no . . . . C5 C6 C15 C16 -178.56(17) no . . . . C5 C6 C15 C17 -54.7(2) no . . . . C5 C6 C15 C18 62.8(2) no . . . . P1 C19 C20 C21 -142.80(13) no . . . . P1 C19 C20 C25 48.4(3) no . . . . P1 C19 C24 C23 144.89(13) no . . . . P1 C19 C24 C33 -46.7(3) no . . . . C20 C19 C24 C23 -23.8(3) no . . . . C20 C19 C24 C33 144.63(16) no . . . . C24 C19 C20 C21 26.2(3) no . . . . C24 C19 C20 C25 -142.59(17) no . . . . C19 C20 C21 C22 -9.0(3) no . . . . C19 C20 C25 C26 6.6(3) no . . . . C19 C20 C25 C27 -122.5(2) no . . . . C19 C20 C25 C28 120.5(2) no . . . . C21 C20 C25 C26 -162.49(17) no . . . . C21 C20 C25 C27 68.4(3) no . . . . C21 C20 C25 C28 -48.6(3) no . . . . C25 C20 C21 C22 161.12(17) no . . . . C20 C21 C22 C23 -10.9(3) no . . . . C20 C21 C22 C29 173.31(17) no . . . . C21 C22 C23 C24 13.5(3) no . . . . C21 C22 C29 C30 -65.6(3) no . . . . C21 C22 C29 C31 53.8(3) no . . . . C21 C22 C29 C32 174.64(17) no . . . . C23 C22 C29 C30 118.9(2) no . . . . C23 C22 C29 C31 -121.7(2) no . . . . C23 C22 C29 C32 -0.9(3) no . . . . C29 C22 C23 C24 -170.79(16) no . . . . C22 C23 C24 C19 4.1(3) no . . . . C22 C23 C24 C33 -165.70(16) no . . . . C19 C24 C33 C34 -113.0(2) no . . . . C19 C24 C33 C35 128.94(19) no . . . . C19 C24 C33 C36 2.7(3) no . . . . C23 C24 C33 C34 55.77(19) no . . . . C23 C24 C33 C35 -62.3(3) no . . . . C23 C24 C33 C36 171.47(15) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C7 3.439(3) no . . P1 C8 3.365(3) no . . P1 C16 3.417(2) no . . P1 C25 3.537(3) no . . P1 C26 3.294(3) no . . P1 C33 3.548(3) no . . P1 C36 3.229(3) no . . O1 C2 3.105(3) no . . O1 C7 3.025(3) no . . O1 C8 2.923(3) no . . O1 C9 2.947(3) no . . O1 C26 3.102(3) no . . O1 C36 3.095(4) no . . C1 C4 2.866(4) no . . C1 C8 3.211(3) no . . C1 C16 3.301(3) no . . C1 C24 3.399(3) no . . C1 C36 3.366(4) no . . C1 C38 3.226(4) no . . C2 C5 2.768(3) no . . C2 C36 3.510(4) no . . C3 C6 2.782(3) no . . C3 C9 3.267(3) no . . C3 C10 2.732(3) no . . C3 C12 2.901(4) no . . C5 C13 3.047(4) no . . C5 C14 3.053(4) no . . C5 C17 2.891(4) no . . C5 C18 2.884(4) no . . C5 C35 3.574(4) no . . C6 C19 3.538(3) no . . C6 C24 3.504(3) no . . C6 C35 3.582(4) no . . C8 C38 3.413(4) no . . C16 C19 3.267(3) no . . C16 C20 3.522(3) no . . C16 C37 3.152(3) no . . C16 C38 3.429(4) no . . C17 C23 3.520(3) no . . C19 C22 2.835(3) no . . C19 C26 3.066(3) no . . C19 C34 3.573(4) no . . C19 C36 3.066(4) no . . C20 C23 2.764(4) no . . C20 C37 3.204(4) no . . C21 C24 2.770(4) no . . C21 C27 3.138(4) no . . C21 C28 2.812(3) no . . C21 C30 3.091(3) no . . C21 C31 3.047(4) no . . C23 C30 3.580(4) no . . C23 C32 2.872(4) no . . C23 C34 2.862(4) no . . C23 C35 3.066(4) no . . C25 C37 3.414(3) no . . C26 C37 3.371(3) no . . C27 C37 3.469(4) no . . O1 C41 3.146(3) no . 2_645 C41 O1 3.146(3) no . 2_655 P1 H8A 2.6494 no . . P1 H9B 3.2983 no . . P1 H16B 2.9404 no . . P1 H16C 3.2518 no . . P1 H26A 2.7793 no . . P1 H26C 3.2102 no . . P1 H36A 2.8097 no . . P1 H36B 3.0034 no . . P1 H38A 3.0816 no . . P1 H38B 3.0797 no . . O1 H8A 2.1422 no . . O1 H8B 3.4883 no . . O1 H8C 3.5862 no . . O1 H9A 3.5715 no . . O1 H9B 2.1739 no . . O1 H9C 3.5589 no . . O1 H26A 2.5595 no . . O1 H26C 2.7978 no . . O1 H36A 2.7527 no . . O1 H36B 2.5833 no . . O1 H37A 2.7406 no . . O1 H37B 3.4509 no . . O1 H38A 3.5576 no . . C1 H3 3.2874 no . . C1 H5 3.2884 no . . C1 H8A 3.0204 no . . C1 H8C 3.2553 no . . C1 H9B 3.5224 no . . C1 H16B 3.2300 no . . C1 H16C 3.2538 no . . C1 H18B 3.5213 no . . C1 H35A 3.1158 no . . C1 H36A 2.5649 no . . C1 H37B 3.4579 no . . C1 H38A 3.2645 no . . C1 H38B 2.8870 no . . C2 H8A 2.8178 no . . C2 H8B 3.4418 no . . C2 H8C 2.7779 no . . C2 H9A 3.4271 no . . C2 H9B 2.8446 no . . C2 H9C 2.7109 no . . C2 H10A 2.7601 no . . C2 H10B 3.4164 no . . C2 H10C 2.7345 no . . C2 H35A 3.5051 no . . C2 H36A 2.5385 no . . C3 H5 3.1948 no . . C3 H9C 2.9936 no . . C3 H10A 2.8634 no . . C3 H10C 2.4348 no . . C3 H12A 2.8026 no . . C3 H12B 2.8122 no . . C3 H13B 3.5138 no . . C3 H14A 3.5389 no . . C3 H35A 3.2804 no . . C3 H36A 3.0305 no . . C4 H12A 2.7433 no . . C4 H12B 2.7373 no . . C4 H12C 3.3821 no . . C4 H13A 2.6954 no . . C4 H13B 2.6940 no . . C4 H13C 3.3542 no . . C4 H14A 2.6817 no . . C4 H14B 2.6838 no . . C4 H14C 3.3477 no . . C4 H35A 2.8287 no . . C5 H3 3.1997 no . . C5 H13A 2.7567 no . . C5 H13B 3.2943 no . . C5 H14A 3.3071 no . . C5 H14B 2.7589 no . . C5 H17A 3.2931 no . . C5 H17C 2.4933 no . . C5 H18B 3.2006 no . . C5 H18C 2.5335 no . . C5 H35A 2.6160 no . . C6 H16A 3.4855 no . . C6 H16B 2.8588 no . . C6 H16C 2.9107 no . . C6 H17A 2.8370 no . . C6 H17B 3.4142 no . . C6 H17C 2.6832 no . . C6 H18A 3.3701 no . . C6 H18B 2.6792 no . . C6 H18C 2.6680 no . . C6 H35A 2.7624 no . . C6 H36A 3.3908 no . . C6 H38B 3.1461 no . . C7 H3 2.5138 no . . C7 H36A 3.2802 no . . C8 H9A 2.7500 no . . C8 H9B 2.7485 no . . C8 H9C 3.3892 no . . C8 H10A 2.5785 no . . C8 H10B 2.5821 no . . C8 H10C 3.2848 no . . C8 H38A 2.5886 no . . C9 H3 3.1033 no . . C9 H8A 2.7853 no . . C9 H8B 2.7087 no . . C9 H8C 3.3902 no . . C9 H10A 3.3257 no . . C9 H10B 2.6152 no . . C9 H10C 2.6520 no . . C9 H36A 2.9654 no . . C10 H3 2.3455 no . . C10 H8A 3.2888 no . . C10 H8B 2.5602 no . . C10 H8C 2.5890 no . . C10 H9A 2.5661 no . . C10 H9B 3.3228 no . . C10 H9C 2.7010 no . . C11 H3 2.7228 no . . C11 H5 2.6492 no . . C11 H35A 3.5893 no . . C12 H3 2.5075 no . . C12 H13A 3.3395 no . . C12 H13B 2.6875 no . . C12 H13C 2.6447 no . . C12 H14A 2.6948 no . . C12 H14B 3.3463 no . . C12 H14C 2.6566 no . . C13 H5 2.8062 no . . C13 H12A 2.6739 no . . C13 H12B 3.3392 no . . C13 H12C 2.6600 no . . C13 H14A 3.3505 no . . C13 H14B 2.6843 no . . C13 H14C 2.6860 no . . C14 H5 2.9364 no . . C14 H12A 3.3466 no . . C14 H12B 2.6823 no . . C14 H12C 2.6687 no . . C14 H13A 2.6797 no . . C14 H13B 3.3513 no . . C14 H13C 2.6885 no . . C14 H35A 3.1500 no . . C15 H5 2.4511 no . . C15 H38B 3.1777 no . . C16 H17A 2.6364 no . . C16 H17B 2.6289 no . . C16 H17C 3.3119 no . . C16 H18A 2.5666 no . . C16 H18B 2.6683 no . . C16 H18C 3.2995 no . . C16 H30A 3.3208 no . . C16 H37B 2.5900 no . . C16 H38B 2.8488 no . . C17 H5 2.5444 no . . C17 H16A 2.5511 no . . C17 H16B 2.7054 no . . C17 H16C 3.3110 no . . C17 H18A 2.6914 no . . C17 H18B 3.3621 no . . C17 H18C 2.6891 no . . C17 H23 3.5783 no . . C17 H30A 3.2378 no . . C17 H32A 3.4603 no . . C17 H35A 3.4211 no . . C17 H35C 3.5018 no . . C18 H5 2.6492 no . . C18 H16A 2.6466 no . . C18 H16B 3.3068 no . . C18 H16C 2.5703 no . . C18 H17A 3.3604 no . . C18 H17B 2.6398 no . . C18 H17C 2.7406 no . . C18 H38B 3.2218 no . . C19 H16B 2.3880 no . . C19 H16C 3.5412 no . . C19 H21 3.2811 no . . C19 H23 3.2782 no . . C19 H26A 3.1015 no . . C19 H26C 2.8547 no . . C19 H28C 3.5405 no . . C19 H34B 3.4379 no . . C19 H36A 3.1532 no . . C19 H36B 2.8263 no . . C19 H37A 3.3987 no . . C19 H37B 2.8095 no . . C20 H16B 2.5855 no . . C20 H26A 2.8892 no . . C20 H26B 3.4186 no . . C20 H26C 2.7109 no . . C20 H27A 2.8885 no . . C20 H27B 2.6920 no . . C20 H27C 3.4118 no . . C20 H28A 3.3446 no . . C20 H28B 2.6656 no . . C20 H28C 2.6391 no . . C20 H37A 3.4408 no . . C20 H37B 2.7143 no . . C21 H16B 2.7018 no . . C21 H23 3.2017 no . . C21 H27B 2.7888 no . . C21 H28B 2.4882 no . . C21 H28C 3.0018 no . . C21 H30A 3.3803 no . . C21 H30C 2.7827 no . . C21 H31B 3.3024 no . . C21 H31C 2.7411 no . . C21 H37B 3.5841 no . . C22 H16B 2.8397 no . . C22 H17A 3.0838 no . . C22 H30A 2.6808 no . . C22 H30B 3.3415 no . . C22 H30C 2.6566 no . . C22 H31A 3.3702 no . . C22 H31B 2.7358 no . . C22 H31C 2.7011 no . . C22 H32A 2.7179 no . . C22 H32B 2.7311 no . . C22 H32C 3.3736 no . . C23 H16B 2.9752 no . . C23 H17A 2.5783 no . . C23 H21 3.2042 no . . C23 H30A 3.4899 no . . C23 H31B 3.5827 no . . C23 H32A 2.7557 no . . C23 H32B 2.7890 no . . C23 H34B 3.1415 no . . C23 H34C 2.4918 no . . C23 H35A 3.4709 no . . C23 H35C 2.7127 no . . C24 H16B 2.8375 no . . C24 H17A 2.9604 no . . C24 H34A 3.3307 no . . C24 H34B 2.6522 no . . C24 H34C 2.6149 no . . C24 H35A 2.8298 no . . C24 H35B 3.4001 no . . C24 H35C 2.6970 no . . C24 H36A 2.8964 no . . C24 H36B 2.7288 no . . C24 H36C 3.4232 no . . C25 H21 2.5841 no . . C25 H37A 3.1980 no . . C25 H37B 3.0226 no . . C26 H27A 2.7065 no . . C26 H27B 3.3781 no . . C26 H27C 2.7545 no . . C26 H28A 2.5819 no . . C26 H28B 3.3001 no . . C26 H28C 2.6214 no . . C26 H37A 2.8588 no . . C26 H37B 3.4217 no . . C27 H21 2.8679 no . . C27 H26A 2.7103 no . . C27 H26B 2.7478 no . . C27 H26C 3.3795 no . . C27 H28A 2.6659 no . . C27 H28B 2.6598 no . . C27 H28C 3.3427 no . . C27 H37A 3.1648 no . . C27 H37B 2.8777 no . . C28 H21 2.6650 no . . C28 H26A 3.3004 no . . C28 H26B 2.5357 no . . C28 H26C 2.6599 no . . C28 H27A 3.3387 no . . C28 H27B 2.7418 no . . C28 H27C 2.5828 no . . C29 H21 2.6759 no . . C29 H23 2.7237 no . . C30 H16A 3.3855 no . . C30 H21 3.0090 no . . C30 H31A 2.6719 no . . C30 H31B 3.3505 no . . C30 H31C 2.6917 no . . C30 H32A 2.6785 no . . C30 H32B 3.3476 no . . C30 H32C 2.6769 no . . C31 H21 2.7997 no . . C31 H30A 3.3488 no . . C31 H30B 2.6660 no . . C31 H30C 2.7017 no . . C31 H32A 3.3322 no . . C31 H32B 2.6713 no . . C31 H32C 2.6478 no . . C32 H17A 3.5240 no . . C32 H23 2.4868 no . . C32 H30A 2.6787 no . . C32 H30B 2.6824 no . . C32 H30C 3.3455 no . . C32 H31A 2.6576 no . . C32 H31B 2.6634 no . . C32 H31C 3.3320 no . . C33 H23 2.5813 no . . C34 H23 2.7321 no . . C34 H35A 3.3522 no . . C34 H35B 2.6380 no . . C34 H35C 2.7185 no . . C34 H36A 3.3101 no . . C34 H36B 2.6768 no . . C34 H36C 2.5549 no . . C35 H14A 3.1232 no . . C35 H14B 3.5836 no . . C35 H17A 3.2722 no . . C35 H23 2.7786 no . . C35 H34A 2.6590 no . . C35 H34B 3.3486 no . . C35 H34C 2.7081 no . . C35 H36A 2.6395 no . . C35 H36B 3.3349 no . . C35 H36C 2.6984 no . . C36 H9B 3.1101 no . . C36 H9C 3.3722 no . . C36 H34A 2.6196 no . . C36 H34B 2.6227 no . . C36 H34C 3.3086 no . . C36 H35A 2.6733 no . . C36 H35B 2.6654 no . . C36 H35C 3.3354 no . . C37 H8A 2.9120 no . . C37 H16B 2.9433 no . . C37 H16C 2.5303 no . . C37 H26A 2.6171 no . . C37 H27A 2.7450 no . . C38 H8A 2.9415 no . . C38 H8C 2.9890 no . . C38 H16C 2.5540 no . . C38 H18B 3.4761 no . . H3 H9C 2.6806 no . . H3 H10A 2.6314 no . . H3 H10B 3.2238 no . . H3 H10C 1.7525 no . . H3 H12A 2.2562 no . . H3 H12B 2.3152 no . . H3 H12C 3.4758 no . . H3 H36A 3.4591 no . . H5 H13A 2.2423 no . . H5 H13B 3.2039 no . . H5 H14A 3.3953 no . . H5 H14B 2.4005 no . . H5 H17A 3.1254 no . . H5 H17B 3.2646 no . . H5 H17C 1.9202 no . . H5 H18A 3.4056 no . . H5 H18B 3.1894 no . . H5 H18C 2.0788 no . . H5 H35A 3.0250 no . . H8A H9A 3.0949 no . . H8A H9B 2.6233 no . . H8A H10A 3.4946 no . . H8A H10B 3.4845 no . . H8A H37A 2.9076 no . . H8A H38A 2.2468 no . . H8A H38B 3.4285 no . . H8B H9A 2.5426 no . . H8B H9B 2.9780 no . . H8B H10A 2.8223 no . . H8B H10B 2.3397 no . . H8B H10C 3.4710 no . . H8B H38A 3.2568 no . . H8C H10A 2.3666 no . . H8C H10B 2.8686 no . . H8C H10C 3.4923 no . . H8C H38A 2.1051 no . . H8C H38B 3.2010 no . . H9A H10A 3.4757 no . . H9A H10B 2.3365 no . . H9A H10C 2.8329 no . . H9B H10B 3.4870 no . . H9B H10C 3.5778 no . . H9B H36A 2.6011 no . . H9B H36B 2.8817 no . . H9B H36C 3.3908 no . . H9C H10A 3.5976 no . . H9C H10B 2.9752 no . . H9C H10C 2.5197 no . . H9C H36A 2.7313 no . . H9C H36B 3.5686 no . . H9C H36C 3.3282 no . . H10C H12A 3.1354 no . . H10C H12B 3.5654 no . . H12A H13A 3.5795 no . . H12A H13B 2.5042 no . . H12A H13C 2.9247 no . . H12A H14A 3.5900 no . . H12A H14C 3.5546 no . . H12B H13B 3.5828 no . . H12B H13C 3.5437 no . . H12B H14A 2.5127 no . . H12B H14B 3.5859 no . . H12B H14C 2.9373 no . . H12C H13A 3.5487 no . . H12C H13B 2.9673 no . . H12C H13C 2.4435 no . . H12C H14A 2.9735 no . . H12C H14B 3.5575 no . . H12C H14C 2.4573 no . . H13A H14A 3.5752 no . . H13A H14B 2.4919 no . . H13A H14C 2.9610 no . . H13A H18C 3.2821 no . . H13B H14B 3.5777 no . . H13B H14C 3.5832 no . . H13C H14A 3.5826 no . . H13C H14B 2.9716 no . . H13C H14C 2.5032 no . . H14A H35A 2.6453 no . . H14A H35B 2.8153 no . . H14A H35C 3.4743 no . . H14B H17C 3.1146 no . . H14B H35A 2.9661 no . . H16A H17A 2.7974 no . . H16A H17B 2.3458 no . . H16A H17C 3.4667 no . . H16A H18A 2.3953 no . . H16A H18B 3.0135 no . . H16A H18C 3.5119 no . . H16A H30A 2.6876 no . . H16A H30C 3.2441 no . . H16A H37B 3.2340 no . . H16A H38B 3.5597 no . . H16B H17A 2.5186 no . . H16B H17B 3.0115 no . . H16B H17C 3.5892 no . . H16B H18A 3.4978 no . . H16B H18B 3.5423 no . . H16B H21 3.2980 no . . H16B H30A 3.1635 no . . H16B H30C 3.4806 no . . H16B H37B 2.3294 no . . H16B H38B 3.2809 no . . H16C H17A 3.5669 no . . H16C H17B 3.4894 no . . H16C H18A 2.7540 no . . H16C H18B 2.4227 no . . H16C H18C 3.5002 no . . H16C H37A 3.4390 no . . H16C H37B 2.0309 no . . H16C H38A 3.4269 no . . H16C H38B 2.0004 no . . H16C H38C 2.8781 no . . H17A H18A 3.5609 no . . H17A H23 2.6001 no . . H17A H30A 2.9264 no . . H17A H32A 2.7387 no . . H17A H35A 3.0381 no . . H17A H35C 2.8051 no . . H17B H18A 2.4499 no . . H17B H18B 3.5486 no . . H17B H18C 2.8913 no . . H17B H30A 2.7280 no . . H17B H32A 3.3617 no . . H17C H18A 3.0429 no . . H17C H18C 2.5553 no . . H17C H35A 3.1787 no . . H17C H35C 3.3621 no . . H18B H38B 2.4977 no . . H21 H27A 3.4914 no . . H21 H27B 2.2962 no . . H21 H27C 3.5477 no . . H21 H28A 3.4892 no . . H21 H28B 2.0730 no . . H21 H28C 3.0832 no . . H21 H30A 3.5040 no . . H21 H30C 2.4759 no . . H21 H31B 3.1937 no . . H21 H31C 2.2191 no . . H23 H32A 2.2829 no . . H23 H32B 2.2366 no . . H23 H32C 3.4533 no . . H23 H34A 3.5027 no . . H23 H34B 3.2388 no . . H23 H34C 2.1308 no . . H23 H35A 3.3291 no . . H23 H35B 3.5179 no . . H23 H35C 2.1814 no . . H26A H27A 2.5114 no . . H26A H27B 3.5918 no . . H26A H27C 3.0243 no . . H26A H28A 3.4613 no . . H26A H28C 3.5488 no . . H26A H37A 1.9799 no . . H26A H37B 2.8708 no . . H26B H27A 3.0085 no . . H26B H27C 2.6033 no . . H26B H28A 2.2968 no . . H26B H28B 3.4452 no . . H26B H28C 2.8075 no . . H26B H37A 3.4613 no . . H26C H27A 3.5930 no . . H26C H28A 2.9293 no . . H26C H28B 3.5611 no . . H26C H28C 2.4715 no . . H26C H36B 3.3592 no . . H26C H37A 3.4194 no . . H27A H28A 3.5207 no . . H27A H28B 3.5900 no . . H27A H37A 2.3970 no . . H27A H37B 2.2082 no . . H27B H28A 3.0557 no . . H27B H28B 2.5521 no . . H27B H37B 3.1430 no . . H27C H28A 2.3890 no . . H27C H28B 2.8145 no . . H27C H28C 3.5013 no . . H28B H31C 3.2064 no . . H30A H31A 3.5603 no . . H30A H31C 3.5923 no . . H30A H32A 2.4896 no . . H30A H32B 3.5756 no . . H30A H32C 2.9567 no . . H30B H31A 2.4654 no . . H30B H31B 3.5614 no . . H30B H31C 2.9522 no . . H30B H32A 2.9645 no . . H30B H32B 3.5777 no . . H30B H32C 2.4920 no . . H30C H31A 2.9758 no . . H30C H31B 3.5977 no . . H30C H31C 2.5249 no . . H30C H32A 3.5722 no . . H30C H32C 3.5728 no . . H31A H32A 3.5499 no . . H31A H32B 2.9535 no . . H31A H32C 2.4512 no . . H31B H32A 3.5655 no . . H31B H32B 2.4827 no . . H31B H32C 2.9274 no . . H31C H32B 3.5671 no . . H31C H32C 3.5464 no . . H32B H34C 3.5140 no . . H34A H35A 3.5423 no . . H34A H35B 2.4223 no . . H34A H35C 2.9831 no . . H34A H36A 3.4927 no . . H34A H36B 2.9763 no . . H34A H36C 2.3452 no . . H34B H35B 3.5306 no . . H34B H36A 3.5510 no . . H34B H36B 2.4786 no . . H34B H36C 2.8040 no . . H34C H35B 2.9374 no . . H34C H35C 2.5610 no . . H34C H36B 3.5661 no . . H34C H36C 3.4698 no . . H35A H36A 2.4540 no . . H35A H36B 3.5526 no . . H35A H36C 3.0007 no . . H35B H36A 2.9017 no . . H35B H36B 3.5749 no . . H35B H36C 2.5087 no . . H35C H36A 3.5440 no . . H35C H36C 3.5847 no . . H37A H38A 2.3669 no . . H37A H38B 2.8555 no . . H37A H38C 2.3411 no . . H37B H38A 2.8555 no . . H37B H38B 2.3684 no . . H37B H38C 2.3395 no . . Cl1 H26B 3.5898 no . 2_655 Cl1 H26C 3.5014 no . 2_655 Cl1 H27B 3.4994 no . 1_565 Cl1 H28B 3.1948 no . 1_565 Cl1 H31C 3.5535 no . 1_565 Cl1 H34B 3.2081 no . 4_554 Cl1 H36B 3.4949 no . 4_554 Cl1 H38A 3.3788 no . . Cl1 H38C 3.1811 no . . Cl1 H41B 2.9551 no . 3_665 Cl2 H8B 3.3222 no . 4_564 Cl2 H9A 3.4684 no . 2_655 Cl2 H9B 3.2492 no . 2_655 Cl2 H10B 3.3010 no . 4_564 Cl2 H27A 3.0246 no . 3_665 Cl2 H27B 3.5313 no . 1_565 Cl2 H27C 3.5313 no . 1_565 Cl2 H28C 3.2136 no . 4_554 Cl2 H37A 3.3839 no . 3_665 Cl2 H38C 3.3520 no . 3_665 O1 H27C 3.5172 no . 2_655 O1 H28A 3.2016 no . 2_655 O1 H41A 2.3668 no . 2_645 O1 H41B 3.0633 no . 2_645 C1 H31B 3.5314 no . 1_565 C2 H31B 3.1668 no . 1_565 C3 H31B 3.4046 no . 1_565 C7 H31B 3.4720 no . 1_565 C8 H26B 2.9825 no . 2_655 C8 H27C 3.0767 no . 2_655 C8 H28C 3.5568 no . 1_565 C8 H31B 3.3939 no . 1_565 C9 H27A 3.4279 no . 4_555 C9 H27B 3.4760 no . 4_555 C9 H41A 3.5093 no . 2_645 C10 H31B 3.2989 no . 1_565 C10 H34B 3.2612 no . 1_565 C10 H34C 3.2355 no . 1_565 C12 H14A 3.5847 no . 2_555 C12 H14B 3.3248 no . 2_555 C12 H16A 3.4481 no . 4_555 C12 H17B 3.4180 no . 4_555 C12 H30A 3.1684 no . 4_555 C12 H35C 3.5918 no . 2_555 C13 H18A 3.5334 no . 3_565 C13 H18C 3.0503 no . 3_565 C13 H32B 3.2816 no . 1_565 C13 H32C 3.5164 no . 1_565 C13 H32C 3.4006 no . 3_555 C13 H35B 3.2965 no . 2_555 C14 H12A 3.3142 no . 2_545 C14 H12C 3.2499 no . 2_545 C14 H18A 3.5112 no . 4_555 C14 H30B 3.3239 no . 3_555 C16 H9C 3.2756 no . 4_554 C16 H12B 3.4306 no . 4_554 C17 H12B 3.5694 no . 4_554 C18 H13B 3.4940 no . 3_565 C18 H13C 3.1304 no . 3_565 C18 H14A 3.5434 no . 4_554 C18 H31A 3.1929 no . 1_565 C18 H35B 3.3247 no . 4_554 C22 H10A 3.3344 no . 1_545 C23 H10A 3.3542 no . 1_545 C26 H8A 3.5444 no . 2_645 C26 H8B 3.4451 no . 2_645 C26 H28A 3.3145 no . 2_655 C26 H41A 3.4610 no . 2_645 C27 H8A 3.5966 no . 2_645 C27 H8B 3.2593 no . 2_645 C27 H9A 3.1338 no . 4_554 C27 H41A 3.2407 no . 1_545 C28 H8B 3.5275 no . 1_545 C28 H8C 3.5675 no . 1_545 C28 H26A 3.1690 no . 2_645 C28 H37A 3.3099 no . 2_645 C28 H41A 3.4901 no . 1_545 C30 H12A 3.3435 no . 4_554 C30 H12B 3.5356 no . 4_554 C30 H14B 3.5137 no . 3_555 C30 H34A 3.0662 no . 4_544 C30 H34C 3.5231 no . 4_544 C31 H8C 3.2377 no . 1_545 C31 H10A 3.3260 no . 1_545 C31 H18B 3.2418 no . 1_545 C31 H34A 3.1090 no . 4_544 C31 H38A 3.5841 no . 1_545 C31 H38B 3.3734 no . 1_545 C32 H13A 3.4500 no . 3_555 C32 H13B 2.9099 no . 1_545 C34 H10A 3.5039 no . 1_545 C34 H10B 3.5113 no . 1_545 C34 H10C 3.4935 no . 1_545 C34 H30B 3.2434 no . 4_545 C34 H30C 3.2391 no . 4_545 C35 H12C 3.2267 no . 2_545 C35 H13C 3.1023 no . 2_545 C35 H14C 3.4514 no . 2_545 C36 H38B 3.5708 no . 4_555 C36 H38C 3.3032 no . 4_555 C37 H28A 3.3404 no . 2_655 C38 H26B 3.5102 no . 2_655 C38 H31C 3.5433 no . 1_565 C38 H36C 3.1370 no . 4_554 C41 H9B 3.1441 no . 2_655 C41 H26C 3.2567 no . 2_655 C41 H27B 3.4715 no . 1_565 C41 H27C 3.2930 no . 1_565 C41 H41B 3.3950 no . 3_665 H3 H16A 3.1562 no . 4_555 H5 H32C 3.2115 no . 3_555 H8A C26 3.5444 no . 2_655 H8A C27 3.5966 no . 2_655 H8A H26B 2.6579 no . 2_655 H8A H27C 2.7337 no . 2_655 H8A H28A 2.9830 no . 2_655 H8A H41A 3.3781 no . 2_645 H8B Cl2 3.3222 no . 4_565 H8B C26 3.4451 no . 2_655 H8B C27 3.2593 no . 2_655 H8B C28 3.5275 no . 1_565 H8B H26A 3.4013 no . 2_655 H8B H26B 2.7796 no . 2_655 H8B H27A 3.2037 no . 2_655 H8B H27C 2.5499 no . 2_655 H8B H28B 3.3692 no . 1_565 H8B H28C 2.9603 no . 1_565 H8C C28 3.5675 no . 1_565 H8C C31 3.2377 no . 1_565 H8C H26B 3.0110 no . 2_655 H8C H28B 3.0077 no . 1_565 H8C H28C 3.2569 no . 1_565 H8C H31B 2.5885 no . 1_565 H8C H31C 3.0108 no . 1_565 H9A Cl2 3.4684 no . 2_645 H9A C27 3.1338 no . 4_555 H9A H27A 2.7745 no . 4_555 H9A H27B 2.6853 no . 4_555 H9A H27C 3.4445 no . 2_655 H9A H27C 3.5197 no . 4_555 H9A H37B 3.5623 no . 4_555 H9A H41A 3.5880 no . 2_645 H9B Cl2 3.2492 no . 2_645 H9B C41 3.1441 no . 2_645 H9B H27C 3.4666 no . 2_655 H9B H38C 3.4424 no . 4_555 H9B H41A 2.6507 no . 2_645 H9B H41B 3.1570 no . 2_645 H9C C16 3.2756 no . 4_555 H9C H16A 2.9843 no . 4_555 H9C H16B 3.5426 no . 4_555 H9C H16C 2.8160 no . 4_555 H9C H27A 3.3622 no . 4_555 H9C H27B 3.4158 no . 4_555 H9C H37B 3.0601 no . 4_555 H9C H38C 3.5166 no . 4_555 H10A C22 3.3344 no . 1_565 H10A C23 3.3542 no . 1_565 H10A C31 3.3260 no . 1_565 H10A C34 3.5039 no . 1_565 H10A H23 3.3833 no . 1_565 H10A H28C 3.5440 no . 1_565 H10A H31B 2.4723 no . 1_565 H10A H32B 3.2926 no . 1_565 H10A H34B 3.1713 no . 1_565 H10A H34C 2.9294 no . 1_565 H10B Cl2 3.3010 no . 4_565 H10B C34 3.5113 no . 1_565 H10B H27B 3.5268 no . 4_555 H10B H28C 3.3270 no . 1_565 H10B H34B 2.8454 no . 1_565 H10B H34C 3.3023 no . 1_565 H10C C34 3.4935 no . 1_565 H10C H30C 2.8594 no . 4_555 H10C H34B 3.2294 no . 1_565 H10C H34C 2.9439 no . 1_565 H12A C14 3.3142 no . 2_555 H12A C30 3.3435 no . 4_555 H12A H14A 3.2905 no . 2_555 H12A H14B 3.0216 no . 2_555 H12A H14C 3.0777 no . 2_555 H12A H30A 2.9451 no . 4_555 H12A H30B 3.1408 no . 4_555 H12A H30C 3.4019 no . 4_555 H12A H32B 3.4511 no . 1_565 H12B C16 3.4306 no . 4_555 H12B C17 3.5694 no . 4_555 H12B C30 3.5356 no . 4_555 H12B H16A 2.5036 no . 4_555 H12B H17B 2.6937 no . 4_555 H12B H18A 2.8439 no . 4_555 H12B H30A 2.7783 no . 4_555 H12C C14 3.2499 no . 2_555 H12C C35 3.2267 no . 2_555 H12C H14A 3.0294 no . 2_555 H12C H14B 2.7454 no . 2_555 H12C H14C 3.4884 no . 2_555 H12C H17B 3.2793 no . 4_555 H12C H30A 3.2675 no . 4_555 H12C H35A 3.3804 no . 2_555 H12C H35B 3.1269 no . 2_555 H12C H35C 2.6759 no . 2_555 H13A C32 3.4500 no . 3_555 H13A H18C 2.9993 no . 3_565 H13A H30B 3.2680 no . 3_555 H13A H31A 3.5768 no . 3_555 H13A H32C 3.4544 no . 1_565 H13A H32C 2.4852 no . 3_555 H13B C18 3.4940 no . 3_565 H13B C32 2.9099 no . 1_565 H13B H14A 3.3816 no . 2_555 H13B H18A 3.3256 no . 3_565 H13B H18C 2.8384 no . 3_565 H13B H32A 3.2645 no . 1_565 H13B H32B 2.3413 no . 1_565 H13B H32C 2.7252 no . 1_565 H13C C18 3.1304 no . 3_565 H13C C35 3.1023 no . 2_555 H13C H14A 3.0680 no . 2_555 H13C H18A 2.9377 no . 3_565 H13C H18B 3.1350 no . 3_565 H13C H18C 2.7952 no . 3_565 H13C H30B 3.4573 no . 3_555 H13C H31A 3.5957 no . 3_555 H13C H32C 3.5675 no . 3_555 H13C H35A 3.5793 no . 2_555 H13C H35B 2.3215 no . 2_555 H13C H35C 3.0864 no . 2_555 H14A C12 3.5847 no . 2_545 H14A C18 3.5434 no . 4_555 H14A H12A 3.2905 no . 2_545 H14A H12C 3.0294 no . 2_545 H14A H13B 3.3816 no . 2_545 H14A H13C 3.0680 no . 2_545 H14A H18A 2.6129 no . 4_555 H14B C12 3.3248 no . 2_545 H14B C30 3.5137 no . 3_555 H14B H12A 3.0216 no . 2_545 H14B H12C 2.7454 no . 2_545 H14B H30A 3.3720 no . 3_555 H14B H30B 2.7852 no . 3_555 H14B H32C 3.4829 no . 3_555 H14C C35 3.4514 no . 2_555 H14C H12A 3.0777 no . 2_545 H14C H12C 3.4884 no . 2_545 H14C H30B 2.9880 no . 3_555 H14C H34C 3.3368 no . 2_555 H14C H35B 3.2490 no . 2_555 H14C H35C 2.7830 no . 2_555 H16A C12 3.4481 no . 4_554 H16A H3 3.1562 no . 4_554 H16A H9C 2.9843 no . 4_554 H16A H12B 2.5036 no . 4_554 H16B H9C 3.5426 no . 4_554 H16C H9C 2.8160 no . 4_554 H16C H36C 3.0774 no . 4_554 H17B C12 3.4180 no . 4_554 H17B H12B 2.6937 no . 4_554 H17B H12C 3.2793 no . 4_554 H17B H32A 3.4362 no . 3_555 H17C H32A 2.9872 no . 3_555 H17C H32C 3.4528 no . 3_555 H18A C13 3.5334 no . 3_565 H18A C14 3.5112 no . 4_554 H18A H12B 2.8439 no . 4_554 H18A H13B 3.3256 no . 3_565 H18A H13C 2.9377 no . 3_565 H18A H14A 2.6129 no . 4_554 H18A H35B 2.8961 no . 4_554 H18A H36C 3.5164 no . 4_554 H18B C31 3.2418 no . 1_565 H18B H13C 3.1350 no . 3_565 H18B H31A 2.3876 no . 1_565 H18B H31B 3.3788 no . 1_565 H18B H34A 3.4807 no . 4_554 H18B H35B 2.9474 no . 4_554 H18B H36C 2.8769 no . 4_554 H18C C13 3.0503 no . 3_565 H18C H13A 2.9993 no . 3_565 H18C H13B 2.8384 no . 3_565 H18C H13C 2.7952 no . 3_565 H18C H31A 3.1792 no . 1_565 H18C H32C 3.3511 no . 3_555 H23 H10A 3.3833 no . 1_545 H26A C28 3.1690 no . 2_655 H26A H8B 3.4013 no . 2_645 H26A H28A 2.4707 no . 2_655 H26A H28B 3.1935 no . 2_655 H26A H28C 3.3995 no . 2_655 H26A H41A 3.1442 no . 2_645 H26B Cl1 3.5898 no . 2_645 H26B C8 2.9825 no . 2_645 H26B C38 3.5102 no . 2_645 H26B H8A 2.6579 no . 2_645 H26B H8B 2.7796 no . 2_645 H26B H8C 3.0110 no . 2_645 H26B H28A 3.4055 no . 2_655 H26B H28B 3.3880 no . 2_655 H26B H37A 3.3536 no . 2_645 H26B H38A 2.7825 no . 2_645 H26B H38C 3.5945 no . 2_645 H26C Cl1 3.5014 no . 2_645 H26C C41 3.2567 no . 2_645 H26C H41A 3.0079 no . 2_645 H26C H41B 2.9081 no . 2_645 H27A Cl2 3.0246 no . 3_665 H27A C9 3.4279 no . 4_554 H27A H8B 3.2037 no . 2_645 H27A H9A 2.7745 no . 4_554 H27A H9C 3.3622 no . 4_554 H27B Cl1 3.4994 no . 1_545 H27B Cl2 3.5313 no . 1_545 H27B C9 3.4760 no . 4_554 H27B C41 3.4715 no . 1_545 H27B H9A 2.6853 no . 4_554 H27B H9C 3.4158 no . 4_554 H27B H10B 3.5268 no . 4_554 H27B H41A 3.0968 no . 1_545 H27C Cl2 3.5313 no . 1_545 H27C O1 3.5172 no . 2_645 H27C C8 3.0767 no . 2_645 H27C C41 3.2930 no . 1_545 H27C H8A 2.7337 no . 2_645 H27C H8B 2.5499 no . 2_645 H27C H9A 3.4445 no . 2_645 H27C H9A 3.5197 no . 4_554 H27C H9B 3.4666 no . 2_645 H27C H41A 2.5570 no . 1_545 H28A O1 3.2016 no . 2_645 H28A C26 3.3145 no . 2_645 H28A C37 3.3404 no . 2_645 H28A H8A 2.9830 no . 2_645 H28A H26A 2.4707 no . 2_645 H28A H26B 3.4055 no . 2_645 H28A H37A 2.4645 no . 2_645 H28A H41A 2.9959 no . 1_545 H28B Cl1 3.1948 no . 1_545 H28B H8B 3.3692 no . 1_545 H28B H8C 3.0077 no . 1_545 H28B H26A 3.1935 no . 2_645 H28B H26B 3.3880 no . 2_645 H28B H41A 3.2030 no . 1_545 H28C Cl2 3.2136 no . 4_555 H28C C8 3.5568 no . 1_545 H28C H8B 2.9603 no . 1_545 H28C H8C 3.2569 no . 1_545 H28C H10A 3.5440 no . 1_545 H28C H10B 3.3270 no . 1_545 H28C H26A 3.3995 no . 2_645 H28C H37A 3.3490 no . 2_645 H30A C12 3.1684 no . 4_554 H30A H12A 2.9451 no . 4_554 H30A H12B 2.7783 no . 4_554 H30A H12C 3.2675 no . 4_554 H30A H14B 3.3720 no . 3_555 H30B C14 3.3239 no . 3_555 H30B C34 3.2434 no . 4_544 H30B H12A 3.1408 no . 4_554 H30B H13A 3.2680 no . 3_555 H30B H13C 3.4573 no . 3_555 H30B H14B 2.7852 no . 3_555 H30B H14C 2.9880 no . 3_555 H30B H34A 2.5941 no . 4_544 H30B H34C 3.0305 no . 4_544 H30C C34 3.2391 no . 4_544 H30C H10C 2.8594 no . 4_554 H30C H12A 3.4019 no . 4_554 H30C H34A 2.7614 no . 4_544 H30C H34B 3.3391 no . 4_544 H30C H34C 3.1005 no . 4_544 H31A C18 3.1929 no . 1_545 H31A H13A 3.5768 no . 3_555 H31A H13C 3.5957 no . 3_555 H31A H18B 2.3876 no . 1_545 H31A H18C 3.1792 no . 1_545 H31A H34A 2.6589 no . 4_544 H31A H36C 3.5603 no . 4_544 H31A H38B 3.1050 no . 1_545 H31B C1 3.5314 no . 1_545 H31B C2 3.1668 no . 1_545 H31B C3 3.4046 no . 1_545 H31B C7 3.4720 no . 1_545 H31B C8 3.3939 no . 1_545 H31B C10 3.2989 no . 1_545 H31B H8C 2.5885 no . 1_545 H31B H10A 2.4723 no . 1_545 H31B H18B 3.3788 no . 1_545 H31B H38A 3.3318 no . 1_545 H31B H38B 3.2743 no . 1_545 H31C Cl1 3.5535 no . 1_545 H31C C38 3.5433 no . 1_545 H31C H8C 3.0108 no . 1_545 H31C H34A 2.7915 no . 4_544 H31C H34B 3.5991 no . 4_544 H31C H38A 3.1245 no . 1_545 H31C H38B 3.1746 no . 1_545 H32A H13B 3.2645 no . 1_545 H32A H17B 3.4362 no . 3_555 H32A H17C 2.9872 no . 3_555 H32B C13 3.2816 no . 1_545 H32B H10A 3.2926 no . 1_545 H32B H12A 3.4511 no . 1_545 H32B H13B 2.3413 no . 1_545 H32C C13 3.5164 no . 1_545 H32C C13 3.4006 no . 3_555 H32C H5 3.2115 no . 3_555 H32C H13A 3.4544 no . 1_545 H32C H13A 2.4852 no . 3_555 H32C H13B 2.7252 no . 1_545 H32C H13C 3.5675 no . 3_555 H32C H14B 3.4829 no . 3_555 H32C H17C 3.4528 no . 3_555 H32C H18C 3.3511 no . 3_555 H34A C30 3.0662 no . 4_545 H34A C31 3.1090 no . 4_545 H34A H18B 3.4807 no . 4_555 H34A H30B 2.5941 no . 4_545 H34A H30C 2.7614 no . 4_545 H34A H31A 2.6589 no . 4_545 H34A H31C 2.7915 no . 4_545 H34B Cl1 3.2081 no . 4_555 H34B C10 3.2612 no . 1_545 H34B H10A 3.1713 no . 1_545 H34B H10B 2.8454 no . 1_545 H34B H10C 3.2294 no . 1_545 H34B H30C 3.3391 no . 4_545 H34B H31C 3.5991 no . 4_545 H34C C10 3.2355 no . 1_545 H34C C30 3.5231 no . 4_545 H34C H10A 2.9294 no . 1_545 H34C H10B 3.3023 no . 1_545 H34C H10C 2.9439 no . 1_545 H34C H14C 3.3368 no . 2_545 H34C H30B 3.0305 no . 4_545 H34C H30C 3.1005 no . 4_545 H35A H12C 3.3804 no . 2_545 H35A H13C 3.5793 no . 2_545 H35B C13 3.2965 no . 2_545 H35B C18 3.3247 no . 4_555 H35B H12C 3.1269 no . 2_545 H35B H13C 2.3215 no . 2_545 H35B H14C 3.2490 no . 2_545 H35B H18A 2.8961 no . 4_555 H35B H18B 2.9474 no . 4_555 H35C C12 3.5918 no . 2_545 H35C H12C 2.6759 no . 2_545 H35C H13C 3.0864 no . 2_545 H35C H14C 2.7830 no . 2_545 H36B Cl1 3.4949 no . 4_555 H36B H38C 3.0684 no . 4_555 H36B H41A 3.5670 no . 2_645 H36B H41B 2.9353 no . 2_645 H36C C38 3.1370 no . 4_555 H36C H16C 3.0774 no . 4_555 H36C H18A 3.5164 no . 4_555 H36C H18B 2.8769 no . 4_555 H36C H31A 3.5603 no . 4_545 H36C H38B 2.6706 no . 4_555 H36C H38C 2.7177 no . 4_555 H37A Cl2 3.3839 no . 3_665 H37A C28 3.3099 no . 2_655 H37A H26B 3.3536 no . 2_655 H37A H28A 2.4645 no . 2_655 H37A H28C 3.3490 no . 2_655 H37B H9A 3.5623 no . 4_554 H37B H9C 3.0601 no . 4_554 H38A Cl1 3.3788 no . . H38A C31 3.5841 no . 1_565 H38A H26B 2.7825 no . 2_655 H38A H31B 3.3318 no . 1_565 H38A H31C 3.1245 no . 1_565 H38B C31 3.3734 no . 1_565 H38B C36 3.5708 no . 4_554 H38B H31A 3.1050 no . 1_565 H38B H31B 3.2743 no . 1_565 H38B H31C 3.1746 no . 1_565 H38B H36C 2.6706 no . 4_554 H38C Cl1 3.1811 no . . H38C Cl2 3.3520 no . 3_665 H38C C36 3.3032 no . 4_554 H38C H9B 3.4424 no . 4_554 H38C H9C 3.5166 no . 4_554 H38C H26B 3.5945 no . 2_655 H38C H36B 3.0684 no . 4_554 H38C H36C 2.7177 no . 4_554 H38C H41B 3.1138 no . 3_665 H41A O1 2.3668 no . 2_655 H41A C9 3.5093 no . 2_655 H41A C26 3.4610 no . 2_655 H41A C27 3.2407 no . 1_565 H41A C28 3.4901 no . 1_565 H41A H8A 3.3781 no . 2_655 H41A H9A 3.5880 no . 2_655 H41A H9B 2.6507 no . 2_655 H41A H26A 3.1442 no . 2_655 H41A H26C 3.0079 no . 2_655 H41A H27B 3.0968 no . 1_565 H41A H27C 2.5570 no . 1_565 H41A H28A 2.9959 no . 1_565 H41A H28B 3.2030 no . 1_565 H41A H36B 3.5670 no . 2_655 H41B Cl1 2.9551 no . 3_665 H41B O1 3.0633 no . 2_655 H41B C41 3.3950 no . 3_665 H41B H9B 3.1570 no . 2_655 H41B H26C 2.9081 no . 2_655 H41B H36B 2.9353 no . 2_655 H41B H38C 3.1138 no . 3_665 H41B H41B 2.9038 no . 3_665 data_6 _database_code_depnum_ccdc_archive 'CCDC 898344' #TrackingRef '6.cif' # start Validation Reply Form _vrf_RFACR01_6 ; PROBLEM: The value of the weighted R factor is > 0.45 RESPONSE: Poor quality crystal. ; _vrf_RINTA01_6 ; PROBLEM: The value of Rint is greater than 0.25 RESPONSE: Poor quality crystal. ; _vrf_PLAT020_6 ; PROBLEM: The value of Rint is greater than 0.12 ......... 0.309 RESPONSE: Poor quality crystal. ; _vrf_PLAT084_6 ; PROBLEM: High wR2 Value ................................. 0.47 RESPONSE: Poor quality crystal. ; # end Validation Reply Form _chemical_formula_sum 'C36 H57 O P' _chemical_formula_moiety 'C36 H57 O P' _chemical_formula_weight 536.82 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.005(3) _cell_length_b 11.305(4) _cell_length_c 32.513(11) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3309.8(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7466 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.077 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184.00 _exptl_absorpt_coefficient_mu 0.108 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.124 _exptl_absorpt_correction_T_max 0.998 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 17258 _diffrn_reflns_av_R_equivalents 0.3093 _diffrn_reflns_theta_max 25.31 _diffrn_reflns_theta_full 25.31 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.973 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 39 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5739 _reflns_number_gt 2735 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1657 _refine_ls_wR_factor_ref 0.4747 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5735 _refine_ls_number_parameters 343 _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.680 _refine_diff_density_min -0.900 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.1041(4) 0.1407(3) 0.09075(8) 0.0399(8) Uani 1.0 4 d . . . O1 O 0.2487(7) 0.1643(6) 0.0762(3) 0.0440(19) Uani 1.0 4 d . . . C1 C 0.0869(12) 0.1716(9) 0.1466(3) 0.036(3) Uani 1.0 4 d . . . C2 C 0.2108(15) 0.2455(9) 0.1630(4) 0.048(3) Uani 1.0 4 d . . . C3 C 0.2644(15) 0.2150(9) 0.2009(4) 0.053(3) Uani 1.0 4 d . . . C4 C 0.2076(12) 0.1226(10) 0.2265(4) 0.046(3) Uani 1.0 4 d . . . C5 C 0.0703(13) 0.0824(11) 0.2144(4) 0.047(3) Uani 1.0 4 d . . . C6 C 0.0021(12) 0.1039(9) 0.1758(3) 0.040(3) Uani 1.0 4 d . . . C7 C 0.2765(11) 0.3608(10) 0.1433(4) 0.043(3) Uani 1.0 4 d . . . C8 C 0.1811(17) 0.4050(10) 0.1076(4) 0.060(4) Uani 1.0 4 d . . . C9 C 0.4350(13) 0.3434(10) 0.1314(4) 0.051(3) Uani 1.0 4 d . . . C10 C 0.2648(15) 0.4575(10) 0.1767(4) 0.055(4) Uani 1.0 4 d . . . C11 C 0.2867(16) 0.0805(11) 0.2658(4) 0.056(4) Uani 1.0 4 d . . . C12 C 0.4038(16) 0.1617(10) 0.2809(4) 0.060(4) Uani 1.0 4 d . . . C13 C 0.363(2) -0.0394(10) 0.2555(4) 0.072(5) Uani 1.0 4 d . . . C14 C 0.172(2) 0.0613(18) 0.3002(5) 0.097(6) Uani 1.0 4 d . . . C15 C -0.1582(13) 0.0685(9) 0.1730(4) 0.045(3) Uani 1.0 4 d . . . C16 C -0.2375(13) 0.1211(11) 0.2104(4) 0.054(4) Uani 1.0 4 d . . . C17 C -0.1820(13) -0.0673(10) 0.1726(4) 0.054(4) Uani 1.0 4 d . . . C18 C -0.2457(14) 0.1191(11) 0.1350(4) 0.055(3) Uani 1.0 4 d . . . C19 C 0.0510(11) -0.0128(10) 0.0815(3) 0.041(3) Uani 1.0 4 d . . . C20 C 0.1002(13) -0.1209(8) 0.0960(3) 0.038(3) Uani 1.0 4 d . . . C21 C 0.0235(11) -0.2218(8) 0.0835(3) 0.033(3) Uani 1.0 4 d . . . C22 C -0.1012(15) -0.2228(9) 0.0569(3) 0.049(3) Uani 1.0 4 d . . . C23 C -0.1422(12) -0.1143(8) 0.0407(3) 0.036(3) Uani 1.0 4 d . . . C24 C -0.0760(13) -0.0125(8) 0.0525(4) 0.040(3) Uani 1.0 4 d . . . C25 C 0.2405(11) -0.1486(10) 0.1223(4) 0.043(3) Uani 1.0 4 d . . . C26 C 0.3382(11) -0.0401(9) 0.1331(4) 0.043(3) Uani 1.0 4 d . . . C27 C 0.1982(14) -0.2111(10) 0.1618(4) 0.049(3) Uani 1.0 4 d . . . C28 C 0.3476(12) -0.2312(11) 0.0968(4) 0.052(3) Uani 1.0 4 d . . . C29 C -0.1779(14) -0.3374(8) 0.0469(3) 0.042(3) Uani 1.0 4 d . . . C30 C -0.2351(16) -0.3987(10) 0.0871(4) 0.055(3) Uani 1.0 4 d . . . C31 C -0.0719(14) -0.4232(10) 0.0249(4) 0.050(3) Uani 1.0 4 d . . . C32 C -0.3215(15) -0.3188(11) 0.0199(4) 0.059(4) Uani 1.0 4 d . . . C33 C -0.1081(14) 0.1094(8) 0.0323(3) 0.044(3) Uani 1.0 4 d . . . C34 C -0.2716(13) 0.1299(11) 0.0259(4) 0.054(3) Uani 1.0 4 d . . . C35 C -0.0369(17) 0.1111(10) -0.0104(4) 0.056(4) Uani 1.0 4 d . . . C36 C -0.0389(12) 0.2063(9) 0.0591(4) 0.041(3) Uani 1.0 4 d . . . H3 H 0.3464 0.2589 0.2111 0.0631 Uiso 1.0 4 calc R . . H5 H 0.0163 0.0360 0.2336 0.0562 Uiso 1.0 4 calc R . . H8A H 0.1844 0.3475 0.0850 0.0723 Uiso 1.0 4 calc R . . H8B H 0.2194 0.4812 0.0979 0.0723 Uiso 1.0 4 calc R . . H8C H 0.0783 0.4147 0.1168 0.0723 Uiso 1.0 4 calc R . . H9A H 0.4926 0.3205 0.1557 0.0616 Uiso 1.0 4 calc R . . H9B H 0.4746 0.4174 0.1202 0.0616 Uiso 1.0 4 calc R . . H9C H 0.4418 0.2810 0.1106 0.0616 Uiso 1.0 4 calc R . . H10A H 0.3032 0.5323 0.1658 0.0666 Uiso 1.0 4 calc R . . H10B H 0.3231 0.4339 0.2008 0.0666 Uiso 1.0 4 calc R . . H10C H 0.1606 0.4675 0.1847 0.0666 Uiso 1.0 4 calc R . . H12A H 0.3599 0.2390 0.2871 0.0714 Uiso 1.0 4 calc R . . H12B H 0.4802 0.1710 0.2597 0.0714 Uiso 1.0 4 calc R . . H12C H 0.4488 0.1288 0.3059 0.0714 Uiso 1.0 4 calc R . . H13A H 0.4108 -0.0708 0.2803 0.0860 Uiso 1.0 4 calc R . . H13B H 0.4377 -0.0270 0.2340 0.0860 Uiso 1.0 4 calc R . . H13C H 0.2881 -0.0957 0.2457 0.0860 Uiso 1.0 4 calc R . . H14A H 0.1257 0.1371 0.3073 0.1164 Uiso 1.0 4 calc R . . H14B H 0.2213 0.0285 0.3245 0.1164 Uiso 1.0 4 calc R . . H14C H 0.0952 0.0061 0.2907 0.1164 Uiso 1.0 4 calc R . . H16A H -0.2290 0.2075 0.2097 0.0653 Uiso 1.0 4 calc R . . H16B H -0.1917 0.0910 0.2357 0.0653 Uiso 1.0 4 calc R . . H16C H -0.3426 0.0987 0.2098 0.0653 Uiso 1.0 4 calc R . . H17A H -0.1428 -0.1016 0.1981 0.0651 Uiso 1.0 4 calc R . . H17B H -0.1299 -0.1017 0.1490 0.0651 Uiso 1.0 4 calc R . . H17C H -0.2884 -0.0846 0.1704 0.0651 Uiso 1.0 4 calc R . . H18A H -0.3526 0.1153 0.1405 0.0661 Uiso 1.0 4 calc R . . H18B H -0.2224 0.0720 0.1105 0.0661 Uiso 1.0 4 calc R . . H18C H -0.2165 0.2015 0.1303 0.0661 Uiso 1.0 4 calc R . . H21 H 0.0575 -0.2958 0.0937 0.0401 Uiso 1.0 4 calc R . . H23 H -0.2192 -0.1114 0.0208 0.0433 Uiso 1.0 4 calc R . . H26A H 0.4328 -0.0672 0.1447 0.0521 Uiso 1.0 4 calc R . . H26B H 0.2866 0.0091 0.1534 0.0521 Uiso 1.0 4 calc R . . H26C H 0.3571 0.0063 0.1082 0.0521 Uiso 1.0 4 calc R . . H27A H 0.1419 -0.1568 0.1794 0.0587 Uiso 1.0 4 calc R . . H27B H 0.2884 -0.2365 0.1762 0.0587 Uiso 1.0 4 calc R . . H27C H 0.1370 -0.2803 0.1554 0.0587 Uiso 1.0 4 calc R . . H28A H 0.2962 -0.3051 0.0901 0.0626 Uiso 1.0 4 calc R . . H28B H 0.4361 -0.2489 0.1133 0.0626 Uiso 1.0 4 calc R . . H28C H 0.3771 -0.1910 0.0714 0.0626 Uiso 1.0 4 calc R . . H30A H -0.3040 -0.3457 0.1014 0.0659 Uiso 1.0 4 calc R . . H30B H -0.1507 -0.4166 0.1051 0.0659 Uiso 1.0 4 calc R . . H30C H -0.2865 -0.4723 0.0799 0.0659 Uiso 1.0 4 calc R . . H31A H 0.0132 -0.4401 0.0428 0.0596 Uiso 1.0 4 calc R . . H31B H -0.0369 -0.3872 -0.0007 0.0596 Uiso 1.0 4 calc R . . H31C H -0.1244 -0.4970 0.0187 0.0596 Uiso 1.0 4 calc R . . H32A H -0.2938 -0.2821 -0.0064 0.0702 Uiso 1.0 4 calc R . . H32B H -0.3911 -0.2672 0.0345 0.0702 Uiso 1.0 4 calc R . . H32C H -0.3686 -0.3955 0.0146 0.0702 Uiso 1.0 4 calc R . . H34A H -0.3123 0.0668 0.0086 0.0651 Uiso 1.0 4 calc R . . H34B H -0.2866 0.2064 0.0123 0.0651 Uiso 1.0 4 calc R . . H34C H -0.3224 0.1299 0.0525 0.0651 Uiso 1.0 4 calc R . . H35A H 0.0706 0.1002 -0.0078 0.0678 Uiso 1.0 4 calc R . . H35B H -0.0572 0.1872 -0.0237 0.0678 Uiso 1.0 4 calc R . . H35C H -0.0786 0.0470 -0.0271 0.0678 Uiso 1.0 4 calc R . . H36A H -0.1160 0.2427 0.0767 0.0486 Uiso 1.0 4 calc R . . H36B H 0.0045 0.2688 0.0415 0.0486 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.0458(17) 0.0327(14) 0.0411(14) 0.0034(13) -0.0047(13) 0.0003(11) O1 0.017(4) 0.043(4) 0.072(5) 0.014(3) -0.022(4) -0.014(4) C1 0.037(6) 0.047(6) 0.026(5) -0.004(5) -0.003(4) 0.006(4) C2 0.076(9) 0.033(6) 0.036(6) 0.003(6) 0.003(6) 0.001(5) C3 0.066(8) 0.029(6) 0.063(8) -0.014(6) 0.001(6) -0.003(6) C4 0.037(6) 0.058(7) 0.043(6) 0.018(6) 0.008(5) 0.004(6) C5 0.049(7) 0.058(7) 0.033(6) 0.024(6) -0.001(5) 0.001(5) C6 0.043(6) 0.030(6) 0.046(6) 0.012(5) 0.017(5) -0.009(5) C7 0.023(6) 0.038(6) 0.067(7) -0.003(5) -0.011(5) 0.001(5) C8 0.089(10) 0.041(7) 0.051(7) 0.004(7) 0.004(7) 0.023(6) C9 0.054(8) 0.038(6) 0.062(7) 0.005(6) -0.015(6) 0.007(6) C10 0.064(8) 0.038(6) 0.064(8) 0.004(6) -0.006(7) -0.018(6) C11 0.077(9) 0.054(7) 0.036(6) -0.009(7) 0.011(6) 0.001(5) C12 0.097(10) 0.042(7) 0.040(6) 0.013(7) -0.005(7) -0.014(5) C13 0.124(13) 0.039(7) 0.052(7) -0.011(8) -0.030(8) 0.006(6) C14 0.098(12) 0.146(15) 0.047(9) 0.021(13) -0.000(9) 0.007(9) C15 0.053(7) 0.031(6) 0.051(7) 0.005(6) 0.012(6) 0.002(5) C16 0.044(7) 0.073(9) 0.046(7) -0.013(7) -0.004(6) 0.023(6) C17 0.030(6) 0.054(7) 0.079(9) -0.015(6) -0.002(6) 0.015(7) C18 0.055(8) 0.065(8) 0.044(6) 0.003(7) 0.010(6) -0.006(6) C19 0.032(6) 0.051(6) 0.040(6) -0.013(5) -0.001(5) 0.017(5) C20 0.068(8) 0.013(4) 0.032(5) 0.003(5) 0.007(5) 0.004(4) C21 0.037(6) 0.028(5) 0.035(6) 0.007(5) 0.009(5) 0.001(4) C22 0.077(9) 0.030(6) 0.040(6) -0.012(6) -0.004(6) 0.006(5) C23 0.033(6) 0.034(6) 0.041(6) -0.006(5) -0.001(5) 0.002(5) C24 0.052(7) 0.022(5) 0.047(6) 0.008(5) 0.000(6) -0.006(5) C25 0.026(5) 0.050(6) 0.052(6) -0.007(6) 0.004(5) 0.005(5) C26 0.023(6) 0.040(6) 0.067(7) 0.004(5) -0.020(5) -0.017(5) C27 0.064(8) 0.043(6) 0.040(6) -0.002(6) -0.021(6) -0.008(5) C28 0.027(6) 0.069(8) 0.061(8) -0.007(6) 0.008(6) -0.005(6) C29 0.070(8) 0.024(5) 0.031(5) -0.000(5) -0.007(5) 0.001(4) C30 0.086(9) 0.042(6) 0.037(6) -0.002(6) -0.004(6) -0.002(5) C31 0.060(8) 0.032(6) 0.057(7) 0.000(6) -0.009(6) -0.015(5) C32 0.072(9) 0.053(8) 0.051(7) -0.015(7) -0.005(7) -0.003(6) C33 0.063(8) 0.025(5) 0.046(6) 0.002(5) 0.003(6) -0.006(5) C34 0.048(7) 0.050(7) 0.065(8) -0.001(6) 0.021(6) 0.017(6) C35 0.090(10) 0.038(7) 0.041(6) -0.006(7) -0.015(6) -0.005(5) C36 0.043(7) 0.035(6) 0.044(6) 0.001(5) -0.006(5) -0.001(5) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SHELXD (Schneider, et al., 2002)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 P1 O1 1.411(7) yes . . P1 C1 1.854(9) yes . . P1 C19 1.824(11) yes . . P1 C36 1.807(11) yes . . C1 C2 1.492(16) yes . . C1 C6 1.441(14) yes . . C2 C3 1.369(17) yes . . C2 C7 1.568(15) yes . . C3 C4 1.430(16) yes . . C4 C5 1.374(16) yes . . C4 C11 1.540(16) yes . . C5 C6 1.417(15) yes . . C6 C15 1.500(16) yes . . C7 C8 1.529(17) yes . . C7 C9 1.491(15) yes . . C7 C10 1.545(16) yes . . C11 C12 1.481(19) yes . . C11 C13 1.556(18) yes . . C11 C14 1.54(2) yes . . C15 C16 1.530(16) yes . . C15 C17 1.550(16) yes . . C15 C18 1.574(16) yes . . C19 C20 1.383(14) yes . . C19 C24 1.481(15) yes . . C20 C21 1.393(14) yes . . C20 C25 1.557(15) yes . . C21 C22 1.419(16) yes . . C22 C23 1.383(14) yes . . C22 C29 1.504(15) yes . . C23 C24 1.352(14) yes . . C24 C33 1.554(14) yes . . C25 C26 1.551(15) yes . . C25 C27 1.515(15) yes . . C25 C28 1.576(16) yes . . C29 C30 1.566(15) yes . . C29 C31 1.537(16) yes . . C29 C32 1.578(17) yes . . C33 C34 1.506(17) yes . . C33 C35 1.529(16) yes . . C33 C36 1.533(15) yes . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.990 no . . C36 H36B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 P1 C1 111.7(5) yes . . . O1 P1 C19 111.5(5) yes . . . O1 P1 C36 112.9(5) yes . . . C1 P1 C19 108.6(5) yes . . . C1 P1 C36 114.8(5) yes . . . C19 P1 C36 96.3(5) yes . . . P1 C1 C2 113.1(7) yes . . . P1 C1 C6 126.2(8) yes . . . C2 C1 C6 117.2(8) yes . . . C1 C2 C3 116.4(10) yes . . . C1 C2 C7 127.0(9) yes . . . C3 C2 C7 116.4(10) yes . . . C2 C3 C4 125.6(11) yes . . . C3 C4 C5 113.4(10) yes . . . C3 C4 C11 122.9(10) yes . . . C5 C4 C11 123.5(10) yes . . . C4 C5 C6 125.9(10) yes . . . C1 C6 C5 116.5(10) yes . . . C1 C6 C15 127.7(9) yes . . . C5 C6 C15 115.2(9) yes . . . C2 C7 C8 111.7(9) yes . . . C2 C7 C9 110.9(9) yes . . . C2 C7 C10 106.0(9) yes . . . C8 C7 C9 112.6(10) yes . . . C8 C7 C10 105.3(9) yes . . . C9 C7 C10 109.9(10) yes . . . C4 C11 C12 114.4(10) yes . . . C4 C11 C13 107.1(9) yes . . . C4 C11 C14 109.6(12) yes . . . C12 C11 C13 107.3(12) yes . . . C12 C11 C14 109.0(11) yes . . . C13 C11 C14 109.3(12) yes . . . C6 C15 C16 107.3(9) yes . . . C6 C15 C17 113.5(9) yes . . . C6 C15 C18 115.6(9) yes . . . C16 C15 C17 109.2(10) yes . . . C16 C15 C18 104.4(9) yes . . . C17 C15 C18 106.4(9) yes . . . P1 C19 C20 134.4(8) yes . . . P1 C19 C24 107.8(7) yes . . . C20 C19 C24 117.8(10) yes . . . C19 C20 C21 117.8(10) yes . . . C19 C20 C25 128.7(9) yes . . . C21 C20 C25 113.4(8) yes . . . C20 C21 C22 125.1(9) yes . . . C21 C22 C23 115.9(10) yes . . . C21 C22 C29 120.1(9) yes . . . C23 C22 C29 124.0(11) yes . . . C22 C23 C24 121.9(10) yes . . . C19 C24 C23 121.3(9) yes . . . C19 C24 C33 114.5(9) yes . . . C23 C24 C33 123.6(10) yes . . . C20 C25 C26 115.3(9) yes . . . C20 C25 C27 110.8(9) yes . . . C20 C25 C28 109.1(9) yes . . . C26 C25 C27 108.5(9) yes . . . C26 C25 C28 103.9(8) yes . . . C27 C25 C28 108.8(9) yes . . . C22 C29 C30 110.7(8) yes . . . C22 C29 C31 111.0(10) yes . . . C22 C29 C32 112.4(9) yes . . . C30 C29 C31 108.2(8) yes . . . C30 C29 C32 104.7(10) yes . . . C31 C29 C32 109.5(9) yes . . . C24 C33 C34 112.2(10) yes . . . C24 C33 C35 108.5(9) yes . . . C24 C33 C36 108.5(9) yes . . . C34 C33 C35 106.4(10) yes . . . C34 C33 C36 111.5(9) yes . . . C35 C33 C36 109.7(9) yes . . . P1 C36 C33 108.6(7) yes . . . C2 C3 H3 117.219 no . . . C4 C3 H3 117.202 no . . . C4 C5 H5 117.046 no . . . C6 C5 H5 117.044 no . . . C7 C8 H8A 109.465 no . . . C7 C8 H8B 109.462 no . . . C7 C8 H8C 109.475 no . . . H8A C8 H8B 109.484 no . . . H8A C8 H8C 109.472 no . . . H8B C8 H8C 109.469 no . . . C7 C9 H9A 109.483 no . . . C7 C9 H9B 109.464 no . . . C7 C9 H9C 109.468 no . . . H9A C9 H9B 109.477 no . . . H9A C9 H9C 109.473 no . . . H9B C9 H9C 109.462 no . . . C7 C10 H10A 109.477 no . . . C7 C10 H10B 109.477 no . . . C7 C10 H10C 109.476 no . . . H10A C10 H10B 109.464 no . . . H10A C10 H10C 109.470 no . . . H10B C10 H10C 109.464 no . . . C11 C12 H12A 109.470 no . . . C11 C12 H12B 109.482 no . . . C11 C12 H12C 109.467 no . . . H12A C12 H12B 109.473 no . . . H12A C12 H12C 109.464 no . . . H12B C12 H12C 109.471 no . . . C11 C13 H13A 109.471 no . . . C11 C13 H13B 109.465 no . . . C11 C13 H13C 109.469 no . . . H13A C13 H13B 109.476 no . . . H13A C13 H13C 109.484 no . . . H13B C13 H13C 109.462 no . . . C11 C14 H14A 109.469 no . . . C11 C14 H14B 109.463 no . . . C11 C14 H14C 109.469 no . . . H14A C14 H14B 109.479 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.474 no . . . C15 C16 H16A 109.470 no . . . C15 C16 H16B 109.469 no . . . C15 C16 H16C 109.460 no . . . H16A C16 H16B 109.476 no . . . H16A C16 H16C 109.469 no . . . H16B C16 H16C 109.484 no . . . C15 C17 H17A 109.478 no . . . C15 C17 H17B 109.468 no . . . C15 C17 H17C 109.473 no . . . H17A C17 H17B 109.461 no . . . H17A C17 H17C 109.485 no . . . H17B C17 H17C 109.463 no . . . C15 C18 H18A 109.472 no . . . C15 C18 H18B 109.478 no . . . C15 C18 H18C 109.462 no . . . H18A C18 H18B 109.475 no . . . H18A C18 H18C 109.468 no . . . H18B C18 H18C 109.472 no . . . C20 C21 H21 117.437 no . . . C22 C21 H21 117.423 no . . . C22 C23 H23 119.044 no . . . C24 C23 H23 119.029 no . . . C25 C26 H26A 109.476 no . . . C25 C26 H26B 109.472 no . . . C25 C26 H26C 109.467 no . . . H26A C26 H26B 109.473 no . . . H26A C26 H26C 109.469 no . . . H26B C26 H26C 109.469 no . . . C25 C27 H27A 109.481 no . . . C25 C27 H27B 109.475 no . . . C25 C27 H27C 109.488 no . . . H27A C27 H27B 109.456 no . . . H27A C27 H27C 109.464 no . . . H27B C27 H27C 109.463 no . . . C25 C28 H28A 109.466 no . . . C25 C28 H28B 109.461 no . . . C25 C28 H28C 109.472 no . . . H28A C28 H28B 109.462 no . . . H28A C28 H28C 109.490 no . . . H28B C28 H28C 109.477 no . . . C29 C30 H30A 109.477 no . . . C29 C30 H30B 109.475 no . . . C29 C30 H30C 109.470 no . . . H30A C30 H30B 109.469 no . . . H30A C30 H30C 109.474 no . . . H30B C30 H30C 109.463 no . . . C29 C31 H31A 109.469 no . . . C29 C31 H31B 109.479 no . . . C29 C31 H31C 109.468 no . . . H31A C31 H31B 109.468 no . . . H31A C31 H31C 109.465 no . . . H31B C31 H31C 109.478 no . . . C29 C32 H32A 109.478 no . . . C29 C32 H32B 109.475 no . . . C29 C32 H32C 109.471 no . . . H32A C32 H32B 109.476 no . . . H32A C32 H32C 109.465 no . . . H32B C32 H32C 109.463 no . . . C33 C34 H34A 109.469 no . . . C33 C34 H34B 109.468 no . . . C33 C34 H34C 109.483 no . . . H34A C34 H34B 109.458 no . . . H34A C34 H34C 109.475 no . . . H34B C34 H34C 109.474 no . . . C33 C35 H35A 109.475 no . . . C33 C35 H35B 109.476 no . . . C33 C35 H35C 109.464 no . . . H35A C35 H35B 109.473 no . . . H35A C35 H35C 109.472 no . . . H35B C35 H35C 109.468 no . . . P1 C36 H36A 109.978 no . . . P1 C36 H36B 109.961 no . . . C33 C36 H36A 109.969 no . . . C33 C36 H36B 109.959 no . . . H36A C36 H36B 108.348 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 P1 C1 C2 16.0(8) no . . . . O1 P1 C1 C6 -142.3(7) no . . . . O1 P1 C19 C20 66.0(11) no . . . . O1 P1 C19 C24 -115.9(6) no . . . . O1 P1 C36 C33 102.9(7) no . . . . C1 P1 C19 C20 -57.5(11) no . . . . C1 P1 C19 C24 120.6(6) no . . . . C19 P1 C1 C2 139.4(6) no . . . . C19 P1 C1 C6 -18.9(9) no . . . . C1 P1 C36 C33 -127.5(6) no . . . . C36 P1 C1 C2 -114.1(7) no . . . . C36 P1 C1 C6 87.5(9) no . . . . C19 P1 C36 C33 -13.6(7) no . . . . C36 P1 C19 C20 -176.4(10) no . . . . C36 P1 C19 C24 1.7(7) no . . . . P1 C1 C2 C3 -139.9(8) no . . . . P1 C1 C2 C7 46.0(13) no . . . . P1 C1 C6 C5 137.6(8) no . . . . P1 C1 C6 C15 -52.3(14) no . . . . C2 C1 C6 C5 -19.9(13) no . . . . C2 C1 C6 C15 150.2(9) no . . . . C6 C1 C2 C3 20.5(14) no . . . . C6 C1 C2 C7 -153.6(9) no . . . . C1 C2 C3 C4 -2.9(17) no . . . . C1 C2 C7 C8 9.9(15) no . . . . C1 C2 C7 C9 -116.7(11) no . . . . C1 C2 C7 C10 124.1(11) no . . . . C3 C2 C7 C8 -164.2(10) no . . . . C3 C2 C7 C9 69.2(12) no . . . . C3 C2 C7 C10 -50.0(12) no . . . . C7 C2 C3 C4 171.8(9) no . . . . C2 C3 C4 C5 -14.5(16) no . . . . C2 C3 C4 C11 170.7(10) no . . . . C3 C4 C5 C6 15.2(16) no . . . . C3 C4 C11 C12 14.8(15) no . . . . C3 C4 C11 C13 -103.9(12) no . . . . C3 C4 C11 C14 137.6(10) no . . . . C5 C4 C11 C12 -159.6(10) no . . . . C5 C4 C11 C13 81.7(13) no . . . . C5 C4 C11 C14 -36.8(14) no . . . . C11 C4 C5 C6 -169.9(10) no . . . . C4 C5 C6 C1 1.6(16) no . . . . C4 C5 C6 C15 -169.7(10) no . . . . C1 C6 C15 C16 -120.5(10) no . . . . C1 C6 C15 C17 118.8(10) no . . . . C1 C6 C15 C18 -4.6(15) no . . . . C5 C6 C15 C16 49.7(11) no . . . . C5 C6 C15 C17 -71.0(11) no . . . . C5 C6 C15 C18 165.6(8) no . . . . P1 C19 C20 C21 175.7(7) no . . . . P1 C19 C20 C25 -9.7(17) no . . . . P1 C19 C24 C23 -178.2(7) no . . . . P1 C19 C24 C33 10.9(10) no . . . . C20 C19 C24 C23 0.3(15) no . . . . C20 C19 C24 C33 -170.6(8) no . . . . C24 C19 C20 C21 -2.3(14) no . . . . C24 C19 C20 C25 172.3(8) no . . . . C19 C20 C21 C22 0.3(15) no . . . . C19 C20 C25 C26 -0.6(15) no . . . . C19 C20 C25 C27 123.1(11) no . . . . C19 C20 C25 C28 -117.1(11) no . . . . C21 C20 C25 C26 174.2(8) no . . . . C21 C20 C25 C27 -62.1(11) no . . . . C21 C20 C25 C28 57.7(11) no . . . . C25 C20 C21 C22 -175.0(8) no . . . . C20 C21 C22 C23 3.7(15) no . . . . C20 C21 C22 C29 -177.9(9) no . . . . C21 C22 C23 C24 -5.8(15) no . . . . C21 C22 C29 C30 58.6(13) no . . . . C21 C22 C29 C31 -61.6(12) no . . . . C21 C22 C29 C32 175.3(9) no . . . . C23 C22 C29 C30 -123.1(11) no . . . . C23 C22 C29 C31 116.7(11) no . . . . C23 C22 C29 C32 -6.4(14) no . . . . C29 C22 C23 C24 175.8(9) no . . . . C22 C23 C24 C19 4.0(16) no . . . . C22 C23 C24 C33 174.0(9) no . . . . C19 C24 C33 C34 -144.6(8) no . . . . C19 C24 C33 C35 98.1(10) no . . . . C19 C24 C33 C36 -21.0(12) no . . . . C23 C24 C33 C34 44.7(13) no . . . . C23 C24 C33 C35 -72.5(13) no . . . . C23 C24 C33 C36 168.3(10) no . . . . C24 C33 C36 P1 21.0(11) no . . . . C34 C33 C36 P1 145.0(8) no . . . . C35 C33 C36 P1 -97.5(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C7 3.393(11) no . . P1 C8 3.116(12) no . . P1 C18 3.471(13) no . . P1 C26 3.244(11) no . . P1 C35 3.541(12) no . . O1 C2 2.986(13) no . . O1 C7 3.123(13) no . . O1 C8 2.969(14) no . . O1 C9 3.184(14) no . . O1 C20 3.549(12) no . . O1 C26 3.069(13) no . . O1 C33 3.569(14) no . . C1 C4 2.871(14) no . . C1 C8 3.048(16) no . . C1 C18 3.076(16) no . . C1 C26 3.323(15) no . . C2 C5 2.792(16) no . . C2 C26 3.561(15) no . . C3 C6 2.797(16) no . . C3 C9 3.094(17) no . . C3 C10 2.852(15) no . . C3 C12 2.949(17) no . . C3 C13 3.493(17) no . . C5 C13 3.26(2) no . . C5 C14 2.945(18) no . . C5 C16 2.809(16) no . . C5 C17 3.143(17) no . . C6 C19 3.368(15) no . . C8 C36 3.383(17) no . . C18 C19 3.519(16) no . . C18 C24 3.426(16) no . . C18 C33 3.563(16) no . . C18 C34 3.558(17) no . . C18 C36 3.244(16) no . . C19 C22 2.855(15) no . . C19 C26 3.100(15) no . . C19 C35 3.392(15) no . . C20 C23 2.828(15) no . . C21 C24 2.724(14) no . . C21 C27 2.993(15) no . . C21 C28 2.952(14) no . . C21 C30 3.072(16) no . . C21 C31 3.090(15) no . . C23 C31 3.585(14) no . . C23 C32 2.899(16) no . . C23 C34 3.036(15) no . . C23 C35 3.187(15) no . . C22 C32 3.577(18) no . 2_545 C23 C32 3.577(17) no . 2_545 C32 C22 3.577(18) no . 2_445 C32 C23 3.577(17) no . 2_445 P1 H8A 2.4543 no . . P1 H8C 3.2199 no . . P1 H9C 3.4903 no . . P1 H18B 3.1083 no . . P1 H18C 3.2344 no . . P1 H26B 3.0102 no . . P1 H26C 2.7961 no . . P1 H35A 3.2501 no . . O1 H8A 2.1692 no . . O1 H8C 3.4802 no . . O1 H9C 2.4528 no . . O1 H26B 3.0817 no . . O1 H26C 2.2862 no . . O1 H35A 3.2481 no . . O1 H36A 3.4018 no . . O1 H36B 2.7395 no . . C1 H3 3.2932 no . . C1 H5 3.2811 no . . C1 H8A 2.9541 no . . C1 H8C 2.9136 no . . C1 H16A 3.5318 no . . C1 H18B 3.2247 no . . C1 H18C 2.8029 no . . C1 H26B 2.5799 no . . C1 H26C 3.3106 no . . C1 H36A 3.0232 no . . C2 H8A 2.7938 no . . C2 H8B 3.4032 no . . C2 H8C 2.7073 no . . C2 H9A 2.6860 no . . C2 H9B 3.3700 no . . C2 H9C 2.7182 no . . C2 H10A 3.3487 no . . C2 H10B 2.6596 no . . C2 H10C 2.6461 no . . C2 H26B 2.7752 no . . C2 H26C 3.4939 no . . C3 H5 3.1960 no . . C3 H9A 2.7939 no . . C3 H9C 3.4258 no . . C3 H10B 2.5310 no . . C3 H10C 3.0500 no . . C3 H12A 2.9445 no . . C3 H12B 2.7696 no . . C3 H13B 3.3286 no . . C3 H26B 2.8000 no . . C4 H12A 2.7386 no . . C4 H12B 2.7367 no . . C4 H12C 3.3738 no . . C4 H13A 3.3446 no . . C4 H13B 2.6864 no . . C4 H13C 2.6467 no . . C4 H14A 2.7351 no . . C4 H14B 3.3618 no . . C4 H14C 2.6669 no . . C4 H26B 2.7920 no . . C4 H27A 3.5594 no . . C5 H3 3.1897 no . . C5 H13B 3.5895 no . . C5 H13C 2.9891 no . . C5 H14A 3.1244 no . . C5 H14C 2.6353 no . . C5 H16A 3.0480 no . . C5 H16B 2.4610 no . . C5 H17A 2.8800 no . . C5 H17B 3.4795 no . . C5 H26B 2.8996 no . . C5 H27A 3.0039 no . . C6 H16A 2.6300 no . . C6 H16B 2.6171 no . . C6 H16C 3.2944 no . . C6 H17A 2.7606 no . . C6 H17B 2.7525 no . . C6 H17C 3.3783 no . . C6 H18A 3.3971 no . . C6 H18B 2.9541 no . . C6 H18C 2.6986 no . . C6 H26B 2.8706 no . . C6 H27A 3.2066 no . . C7 H3 2.5672 no . . C8 H9A 3.3518 no . . C8 H9B 2.6790 no . . C8 H9C 2.7363 no . . C8 H10A 2.6212 no . . C8 H10B 3.3063 no . . C8 H10C 2.6115 no . . C8 H36A 3.3950 no . . C8 H36B 3.0843 no . . C9 H3 2.8751 no . . C9 H8A 2.7144 no . . C9 H8B 2.7173 no . . C9 H8C 3.3453 no . . C9 H10A 2.6871 no . . C9 H10B 2.6735 no . . C9 H10C 3.3273 no . . C10 H3 2.6136 no . . C10 H8A 3.3095 no . . C10 H8B 2.6080 no . . C10 H8C 2.6157 no . . C10 H9A 2.6595 no . . C10 H9B 2.6748 no . . C10 H9C 3.3378 no . . C11 H3 2.7424 no . . C11 H5 2.6974 no . . C12 H3 2.5728 no . . C12 H13A 2.6297 no . . C12 H13B 2.6392 no . . C12 H13C 3.2955 no . . C12 H14A 2.6623 no . . C12 H14B 2.6420 no . . C12 H14C 3.3037 no . . C13 H5 3.3123 no . . C13 H12A 3.3102 no . . C13 H12B 2.6055 no . . C13 H12C 2.6256 no . . C13 H14A 3.3736 no . . C13 H14B 2.6916 no . . C13 H14C 2.7168 no . . C13 H26B 3.4336 no . . C13 H27A 3.4419 no . . C13 H27B 3.4743 no . . C14 H5 2.5937 no . . C14 H12A 2.6613 no . . C14 H12B 3.3145 no . . C14 H12C 2.6151 no . . C14 H13A 2.6989 no . . C14 H13B 3.3705 no . . C14 H13C 2.7181 no . . C15 H5 2.5460 no . . C16 H5 2.5922 no . . C16 H17A 2.6889 no . . C16 H17B 3.3576 no . . C16 H17C 2.7036 no . . C16 H18A 2.4996 no . . C16 H18B 3.2971 no . . C16 H18C 2.7640 no . . C17 H5 2.9144 no . . C17 H16A 3.3606 no . . C17 H16B 2.7231 no . . C17 H16C 2.6597 no . . C17 H18A 2.7769 no . . C17 H18B 2.5850 no . . C17 H18C 3.3497 no . . C17 H27A 3.0952 no . . C18 H16A 2.6312 no . . C18 H16B 3.3235 no . . C18 H16C 2.5928 no . . C18 H17A 3.3592 no . . C18 H17B 2.7422 no . . C18 H17C 2.6032 no . . C18 H34C 2.7713 no . . C18 H36A 2.6281 no . . C19 H17B 2.9116 no . . C19 H18B 2.8055 no . . C19 H21 3.2252 no . . C19 H23 3.3248 no . . C19 H26B 3.1674 no . . C19 H26C 2.8986 no . . C19 H28C 3.5768 no . . C19 H35A 3.1751 no . . C19 H36A 3.2603 no . . C19 H36B 3.4638 no . . C20 H17B 2.7036 no . . C20 H26A 3.4421 no . . C20 H26B 2.9094 no . . C20 H26C 2.7530 no . . C20 H27A 2.7673 no . . C20 H27B 3.3726 no . . C20 H27C 2.6620 no . . C20 H28A 2.7355 no . . C20 H28B 3.3999 no . . C20 H28C 2.7354 no . . C21 H17B 2.8772 no . . C21 H23 3.2405 no . . C21 H27A 3.3742 no . . C21 H27C 2.6334 no . . C21 H28A 2.6376 no . . C21 H28C 3.2271 no . . C21 H30A 3.3163 no . . C21 H30B 2.7924 no . . C21 H31A 2.8017 no . . C21 H31B 3.3606 no . . C22 H17B 3.3016 no . . C22 H30A 2.7129 no . . C22 H30B 2.7299 no . . C22 H30C 3.3623 no . . C22 H31A 2.7032 no . . C22 H31B 2.7017 no . . C22 H31C 3.3455 no . . C22 H32A 2.7731 no . . C22 H32B 2.7563 no . . C22 H32C 3.3905 no . . C23 H17B 3.5232 no . . C23 H18B 3.1789 no . . C23 H21 3.2262 no . . C23 H30A 3.5850 no . . C23 H31B 3.4972 no . . C23 H32A 2.7944 no . . C23 H32B 2.8370 no . . C23 H34A 2.7630 no . . C23 H34C 3.2256 no . . C23 H35A 3.4702 no . . C23 H35C 2.9190 no . . C24 H17B 3.3288 no . . C24 H18B 2.4913 no . . C24 H34A 2.7160 no . . C24 H34B 3.3812 no . . C24 H34C 2.7416 no . . C24 H35A 2.6851 no . . C24 H35B 3.3566 no . . C24 H35C 2.6751 no . . C24 H36A 3.0128 no . . C24 H36B 3.2815 no . . C25 H17B 3.4871 no . . C25 H21 2.5194 no . . C26 H13B 3.4036 no . . C26 H27A 2.6687 no . . C26 H27B 2.6618 no . . C26 H27C 3.3437 no . . C26 H28A 3.3284 no . . C26 H28B 2.6015 no . . C26 H28C 2.6573 no . . C27 H13C 3.1307 no . . C27 H17A 3.5145 no . . C27 H17B 3.2299 no . . C27 H21 2.7245 no . . C27 H26A 2.7234 no . . C27 H26B 2.6272 no . . C27 H26C 3.3340 no . . C27 H28A 2.7098 no . . C27 H28B 2.6946 no . . C27 H28C 3.3580 no . . C28 H21 2.7147 no . . C28 H26A 2.5388 no . . C28 H26B 3.3267 no . . C28 H26C 2.7125 no . . C28 H27A 3.3672 no . . C28 H27B 2.6342 no . . C28 H27C 2.7435 no . . C29 H21 2.6506 no . . C29 H23 2.7182 no . . C30 H21 2.8881 no . . C30 H31A 2.7006 no . . C30 H31B 3.3691 no . . C30 H31C 2.6767 no . . C30 H32A 3.3541 no . . C30 H32B 2.6667 no . . C30 H32C 2.6445 no . . C31 H21 2.9028 no . . C31 H30A 3.3636 no . . C31 H30B 2.7013 no . . C31 H30C 2.6905 no . . C31 H32A 2.7520 no . . C31 H32B 3.3871 no . . C31 H32C 2.7112 no . . C32 H23 2.5191 no . . C32 H30A 2.6732 no . . C32 H30B 3.3562 no . . C32 H30C 2.6322 no . . C32 H31A 3.3941 no . . C32 H31B 2.7592 no . . C32 H31C 2.6852 no . . C33 H18B 2.7761 no . . C33 H18C 3.4917 no . . C33 H23 2.7143 no . . C34 H18B 2.8636 no . . C34 H18C 3.5258 no . . C34 H23 2.7731 no . . C34 H35A 3.2875 no . . C34 H35B 2.5968 no . . C34 H35C 2.6204 no . . C34 H36A 2.5145 no . . C34 H36B 2.9837 no . . C35 H23 3.1694 no . . C35 H34A 2.6041 no . . C35 H34B 2.6005 no . . C35 H34C 3.2925 no . . C35 H36A 3.2784 no . . C35 H36B 2.4829 no . . C36 H8A 2.7018 no . . C36 H8C 3.1909 no . . C36 H18B 2.7985 no . . C36 H18C 2.8140 no . . C36 H34A 3.3542 no . . C36 H34B 2.6996 no . . C36 H34C 2.7032 no . . C36 H35A 2.6729 no . . C36 H35B 2.7061 no . . C36 H35C 3.3511 no . . H3 H9A 2.3378 no . . H3 H9C 3.3897 no . . H3 H10A 3.4455 no . . H3 H10B 2.0175 no . . H3 H10C 3.0164 no . . H3 H12A 2.4842 no . . H3 H12B 2.2203 no . . H3 H12C 3.5351 no . . H3 H13B 3.4178 no . . H3 H26B 3.4334 no . . H5 H13C 2.8917 no . . H5 H14A 2.8317 no . . H5 H14B 3.4845 no . . H5 H14C 2.0148 no . . H5 H16A 3.0403 no . . H5 H16B 1.9748 no . . H5 H16C 3.3982 no . . H5 H17A 2.4109 no . . H5 H17B 3.4254 no . . H5 H26B 3.5798 no . . H5 H27A 3.0236 no . . H8A H9B 2.9599 no . . H8A H9C 2.5743 no . . H8A H10A 3.5232 no . . H8A H10C 3.5191 no . . H8A H36A 2.9655 no . . H8A H36B 2.3281 no . . H8B H9A 3.5901 no . . H8B H9B 2.5158 no . . H8B H9C 3.0504 no . . H8B H10A 2.4043 no . . H8B H10B 3.5139 no . . H8B H10C 2.8746 no . . H8B H36B 3.5883 no . . H8C H9B 3.5713 no . . H8C H10A 2.8997 no . . H8C H10B 3.5154 no . . H8C H10C 2.4021 no . . H8C H36A 2.9220 no . . H8C H36B 3.0268 no . . H9A H10A 2.9585 no . . H9A H10B 2.4743 no . . H9A H10C 3.5481 no . . H9B H10A 2.5053 no . . H9B H10B 2.9609 no . . H9B H10C 3.5662 no . . H9C H10A 3.5855 no . . H9C H10B 3.5682 no . . H9C H26C 3.1985 no . . H10B H12A 3.5845 no . . H12A H13A 3.5392 no . . H12A H13B 3.5373 no . . H12A H14A 2.4909 no . . H12A H14B 2.9490 no . . H12A H14C 3.5526 no . . H12B H13A 2.8832 no . . H12B H13B 2.4190 no . . H12B H13C 3.5051 no . . H12B H14A 3.5689 no . . H12B H14B 3.5318 no . . H12C H13A 2.4301 no . . H12C H13B 2.9267 no . . H12C H13C 3.5159 no . . H12C H14A 2.9115 no . . H12C H14B 2.4194 no . . H12C H14C 3.5079 no . . H13A H14A 3.5906 no . . H13A H14B 2.4982 no . . H13A H14C 2.9910 no . . H13B H14B 3.5835 no . . H13B H26A 2.9410 no . . H13B H26B 2.9821 no . . H13B H27A 3.5223 no . . H13B H27B 3.3102 no . . H13C H14B 2.9825 no . . H13C H14C 2.5457 no . . H13C H26A 3.5478 no . . H13C H26B 3.2257 no . . H13C H27A 2.6190 no . . H13C H27B 2.7648 no . . H14C H16B 3.2858 no . . H16A H17C 3.5812 no . . H16A H18A 2.7193 no . . H16A H18B 3.5709 no . . H16A H18C 2.5845 no . . H16B H17A 2.5354 no . . H16B H17C 3.0321 no . . H16B H18A 3.4278 no . . H16C H17A 2.9167 no . . H16C H17B 3.5643 no . . H16C H17C 2.4832 no . . H16C H18A 2.2624 no . . H16C H18B 3.4162 no . . H16C H18C 3.0514 no . . H17A H18B 3.5300 no . . H17A H27A 2.7078 no . . H17A H27C 3.5148 no . . H17B H18A 3.1799 no . . H17B H18B 2.4714 no . . H17B H18C 3.5665 no . . H17B H21 3.3004 no . . H17B H27A 2.7125 no . . H17B H27C 3.1459 no . . H17B H30A 3.5302 no . . H17C H18A 2.5277 no . . H17C H18B 2.6978 no . . H17C H18C 3.5469 no . . H18A H34C 2.8765 no . . H18A H36A 3.3029 no . . H18B H23 3.5791 no . . H18B H34A 3.4129 no . . H18B H34B 3.5832 no . . H18B H34C 2.1896 no . . H18B H36A 2.4194 no . . H18C H34C 2.8211 no . . H18C H36A 2.0178 no . . H18C H36B 3.5887 no . . H21 H27A 3.2876 no . . H21 H27B 3.4585 no . . H21 H27C 2.1362 no . . H21 H28A 2.1551 no . . H21 H28B 3.5090 no . . H21 H28C 3.1960 no . . H21 H30A 3.3129 no . . H21 H30B 2.3479 no . . H21 H31A 2.3572 no . . H21 H31B 3.3482 no . . H23 H31B 3.5928 no . . H23 H32A 2.2268 no . . H23 H32B 2.3869 no . . H23 H32C 3.4877 no . . H23 H34A 2.2175 no . . H23 H34C 3.0610 no . . H23 H35C 2.6891 no . . H26A H27A 3.0264 no . . H26A H27B 2.5301 no . . H26A H28A 3.4494 no . . H26A H28B 2.2943 no . . H26A H28C 2.8078 no . . H26B H27A 2.4342 no . . H26B H27B 2.8733 no . . H26B H27C 3.5390 no . . H26B H28B 3.4681 no . . H26B H28C 3.5903 no . . H26C H27A 3.5358 no . . H26C H27B 3.5770 no . . H26C H28B 2.9768 no . . H26C H28C 2.5385 no . . H27A H28B 3.5669 no . . H27B H28A 2.9056 no . . H27B H28B 2.4439 no . . H27B H28C 3.5355 no . . H27C H28A 2.5772 no . . H27C H28B 3.0427 no . . H27C H30B 3.4288 no . . H28A H31A 3.3438 no . . H30A H31A 3.5955 no . . H30A H31C 3.5723 no . . H30A H32A 3.5780 no . . H30A H32B 2.4773 no . . H30A H32C 2.9342 no . . H30B H31A 2.5199 no . . H30B H31C 2.9599 no . . H30B H32B 3.5788 no . . H30B H32C 3.5429 no . . H30C H31A 2.9790 no . . H30C H31B 3.5848 no . . H30C H31C 2.4829 no . . H30C H32A 3.5357 no . . H30C H32B 2.9072 no . . H30C H32C 2.4099 no . . H31A H32C 3.5937 no . . H31B H32A 2.6075 no . . H31B H32C 3.0302 no . . H31C H32A 2.9823 no . . H31C H32B 3.5753 no . . H31C H32C 2.4844 no . . H34A H35A 3.5094 no . . H34A H35B 2.8687 no . . H34A H35C 2.4135 no . . H34A H36A 3.4629 no . . H34B H35A 3.4953 no . . H34B H35B 2.3842 no . . H34B H35C 2.8983 no . . H34B H36A 2.6289 no . . H34B H36B 2.8747 no . . H34C H35B 3.5018 no . . H34C H35C 3.5217 no . . H34C H36A 2.3871 no . . H34C H36B 3.3550 no . . H35A H36B 2.5605 no . . H35B H36A 3.3667 no . . H35B H36B 2.3771 no . . H35C H36B 3.4380 no . . O1 H34B 3.2433 no . 2_555 O1 H35B 2.9644 no . 2_555 C8 H21 3.5887 no . 1_565 C8 H28A 3.4843 no . 1_565 C8 H31A 3.1282 no . 1_565 C8 H35C 3.4380 no . 2_555 C9 H13A 3.3344 no . 3_655 C9 H18A 3.2249 no . 1_655 C9 H18C 3.5252 no . 1_655 C9 H35B 3.5200 no . 2_555 C10 H12C 3.2755 no . 3_655 C10 H13A 3.2556 no . 3_655 C10 H14C 3.4551 no . 3_555 C10 H16B 3.2914 no . 3_555 C10 H27B 3.4665 no . 1_565 C10 H27C 3.2546 no . 1_565 C12 H10A 3.4791 no . 3_645 C12 H16C 3.3277 no . 1_655 C12 H17C 3.4365 no . 3_555 C12 H27B 3.3107 no . 3_655 C13 H9A 3.5411 no . 3_645 C13 H10B 3.1792 no . 3_645 C13 H16A 3.3045 no . 3_545 C13 H16C 3.4178 no . 1_655 C14 H10C 3.2132 no . 3_545 C14 H30A 3.5720 no . 3_555 C14 H30B 3.0959 no . 3_555 C16 H12B 3.0575 no . 1_455 C16 H13B 3.4567 no . 1_455 C16 H13C 3.5347 no . 3_555 C17 H12A 3.0126 no . 3_545 C17 H14A 3.4418 no . 3_545 C17 H26A 3.5850 no . 1_455 C18 H9A 3.3455 no . 1_455 C18 H9C 3.4502 no . 1_455 C18 H26A 3.5937 no . 1_455 C19 H32C 3.3713 no . 2_545 C20 H32A 3.2551 no . 2_545 C21 H32A 3.0001 no . 2_545 C21 H32C 3.5904 no . 2_545 C22 H32A 3.2192 no . 2_545 C22 H32B 3.5239 no . 2_545 C22 H32C 3.4033 no . 2_545 C23 H32A 3.5300 no . 2_545 C23 H32B 3.5901 no . 2_545 C23 H32C 3.0538 no . 2_545 C24 H32C 3.0560 no . 2_545 C26 H18A 3.3006 no . 1_655 C27 H10A 3.0541 no . 1_545 C27 H14A 3.5302 no . 3_545 C28 H8B 3.4498 no . 1_545 C28 H10A 3.5125 no . 1_545 C28 H30A 3.3972 no . 1_655 C28 H31B 3.5557 no . 2_545 C28 H32A 3.2085 no . 2_545 C28 H32B 3.1323 no . 1_655 C30 H9B 3.5083 no . 1_445 C30 H14A 3.5946 no . 3_545 C30 H14B 2.9932 no . 3_545 C30 H28B 3.5153 no . 1_455 C31 H23 3.5281 no . 2_545 C31 H28C 3.4195 no . 2_445 C31 H32A 3.4670 no . 2_545 C31 H32B 3.3182 no . 2_545 C31 H34A 3.0472 no . 2_545 C31 H36B 3.5898 no . 1_545 C32 H28C 3.5021 no . 1_455 C32 H28C 3.4663 no . 2_445 C32 H31B 3.0937 no . 2_445 C32 H35A 3.3493 no . 2_445 C32 H35C 3.4749 no . 2_445 C33 H32C 3.5815 no . 2_545 C34 H35A 3.4171 no . 2_455 C34 H35B 3.3008 no . 2_455 C34 H36B 3.1898 no . 2_455 C35 H8A 3.5217 no . 2_455 C35 H9B 3.5846 no . 2_455 C35 H9C 3.4830 no . 2_455 C35 H30C 3.5575 no . 2_545 C35 H32C 2.8738 no . 2_545 C35 H34B 3.0564 no . 2_555 C36 H34B 3.3959 no . 2_555 H3 H13A 2.9262 no . 3_655 H3 H13B 3.5792 no . 3_655 H3 H16C 3.3360 no . 1_655 H5 H10C 3.1931 no . 3_545 H8A C35 3.5217 no . 2_555 H8A H31A 3.1672 no . 1_565 H8A H34A 3.1936 no . 2_555 H8A H34B 3.2338 no . 2_555 H8A H35B 3.0891 no . 2_555 H8A H35C 3.0861 no . 2_555 H8B C28 3.4498 no . 1_565 H8B H21 2.9146 no . 1_565 H8B H27C 3.3627 no . 1_565 H8B H28A 2.5256 no . 1_565 H8B H30B 3.5346 no . 1_565 H8B H31A 2.7290 no . 1_565 H8B H34A 3.5156 no . 2_555 H8B H35C 2.9514 no . 2_555 H8C H14B 3.5451 no . 3_555 H8C H14C 3.5429 no . 3_555 H8C H21 3.3634 no . 1_565 H8C H30B 2.8351 no . 1_565 H8C H31A 2.9727 no . 1_565 H9A C13 3.5411 no . 3_655 H9A C18 3.3455 no . 1_655 H9A H13A 2.5696 no . 3_655 H9A H14B 3.5469 no . 3_655 H9A H16A 3.3163 no . 1_655 H9A H16C 3.4030 no . 1_655 H9A H18A 2.7516 no . 1_655 H9A H18C 3.0582 no . 1_655 H9B C30 3.5083 no . 1_665 H9B C35 3.5846 no . 2_555 H9B H12C 3.4606 no . 3_655 H9B H13A 3.4010 no . 3_655 H9B H14B 3.5091 no . 3_655 H9B H30A 3.3936 no . 1_665 H9B H30C 2.8095 no . 1_665 H9B H35B 3.3642 no . 2_555 H9B H35C 3.0897 no . 2_555 H9C C18 3.4502 no . 1_655 H9C C35 3.4830 no . 2_555 H9C H18A 2.8080 no . 1_655 H9C H18C 3.2694 no . 1_655 H9C H34C 3.3147 no . 1_655 H9C H35B 2.8475 no . 2_555 H9C H35C 3.3434 no . 2_555 H10A C12 3.4791 no . 3_655 H10A C27 3.0541 no . 1_565 H10A C28 3.5125 no . 1_565 H10A H12B 3.4831 no . 3_655 H10A H12C 2.6510 no . 3_655 H10A H13A 3.3270 no . 3_655 H10A H16B 3.4215 no . 3_555 H10A H27B 2.6386 no . 1_565 H10A H27C 2.6158 no . 1_565 H10A H28A 3.0745 no . 1_565 H10A H28B 3.2359 no . 1_565 H10B C13 3.1791 no . 3_655 H10B H12B 3.4604 no . 3_655 H10B H12C 3.0200 no . 3_655 H10B H13A 2.4749 no . 3_655 H10B H13B 3.0533 no . 3_655 H10B H16B 2.9705 no . 3_555 H10B H16C 3.4582 no . 3_555 H10C C14 3.2132 no . 3_555 H10C H5 3.1931 no . 3_555 H10C H14A 3.2233 no . 3_555 H10C H14B 3.5195 no . 3_555 H10C H14C 2.4778 no . 3_555 H10C H16B 2.9560 no . 3_555 H10C H27B 3.5497 no . 1_565 H10C H27C 3.0134 no . 1_565 H12A C17 3.0126 no . 3_555 H12A H13B 3.2855 no . 3_655 H12A H17A 2.7020 no . 3_555 H12A H17B 3.4427 no . 3_555 H12A H17C 2.5092 no . 3_555 H12A H27B 3.3965 no . 3_655 H12B C16 3.0575 no . 1_655 H12B H10A 3.4831 no . 3_645 H12B H10B 3.4604 no . 3_645 H12B H13A 3.3416 no . 3_655 H12B H13B 3.4989 no . 3_655 H12B H13C 3.3677 no . 3_655 H12B H16A 3.1094 no . 1_655 H12B H16B 3.1872 no . 1_655 H12B H16C 2.4187 no . 1_655 H12B H27B 3.1292 no . 3_655 H12C C10 3.2755 no . 3_645 H12C H9B 3.4606 no . 3_645 H12C H10A 2.6510 no . 3_645 H12C H10B 3.0200 no . 3_645 H12C H27B 2.8745 no . 3_655 H12C H28B 3.1465 no . 3_655 H12C H30A 3.2982 no . 3_555 H13A C9 3.3344 no . 3_645 H13A C10 3.2556 no . 3_645 H13A H3 2.9262 no . 3_645 H13A H9A 2.5696 no . 3_645 H13A H9B 3.4010 no . 3_645 H13A H10A 3.3270 no . 3_645 H13A H10B 2.4749 no . 3_645 H13A H12B 3.3416 no . 3_645 H13A H16A 3.0104 no . 3_545 H13B C16 3.4567 no . 1_655 H13B H3 3.5792 no . 3_645 H13B H10B 3.0533 no . 3_645 H13B H12A 3.2855 no . 3_645 H13B H12B 3.4989 no . 3_645 H13B H16B 3.5937 no . 1_655 H13B H16C 2.5604 no . 1_655 H13B H17C 3.2840 no . 1_655 H13C C16 3.5347 no . 3_545 H13C H12B 3.3677 no . 3_645 H13C H16A 2.7083 no . 3_545 H14A C17 3.4418 no . 3_555 H14A C27 3.5302 no . 3_555 H14A C30 3.5946 no . 3_555 H14A H10C 3.2233 no . 3_545 H14A H17A 2.9628 no . 3_555 H14A H17B 3.2774 no . 3_555 H14A H17C 3.5447 no . 3_555 H14A H27A 3.3799 no . 3_555 H14A H27C 2.8171 no . 3_555 H14A H30A 3.3799 no . 3_555 H14A H30B 2.9207 no . 3_555 H14B C30 2.9932 no . 3_555 H14B H8C 3.5451 no . 3_545 H14B H9A 3.5469 no . 3_645 H14B H9B 3.5091 no . 3_645 H14B H10C 3.5195 no . 3_545 H14B H30A 2.8958 no . 3_555 H14B H30B 2.4567 no . 3_555 H14B H30C 3.1629 no . 3_555 H14C C10 3.4551 no . 3_545 H14C H8C 3.5429 no . 3_545 H14C H10C 2.4778 no . 3_545 H14C H16A 3.5841 no . 3_545 H14C H30B 3.5361 no . 3_555 H16A C13 3.3045 no . 3_555 H16A H9A 3.3163 no . 1_455 H16A H12B 3.1094 no . 1_455 H16A H13A 3.0104 no . 3_555 H16A H13C 2.7083 no . 3_555 H16A H14C 3.5841 no . 3_555 H16B C10 3.2914 no . 3_545 H16B H10A 3.4215 no . 3_545 H16B H10B 2.9705 no . 3_545 H16B H10C 2.9560 no . 3_545 H16B H12B 3.1872 no . 1_455 H16B H13B 3.5937 no . 1_455 H16B H27B 3.5755 no . 3_555 H16C C12 3.3277 no . 1_455 H16C C13 3.4178 no . 1_455 H16C H3 3.3360 no . 1_455 H16C H9A 3.4030 no . 1_455 H16C H10B 3.4582 no . 3_545 H16C H12B 2.4187 no . 1_455 H16C H13B 2.5604 no . 1_455 H16C H26A 3.4762 no . 1_455 H17A H12A 2.7020 no . 3_545 H17A H14A 2.9628 no . 3_545 H17B H12A 3.4427 no . 3_545 H17B H14A 3.2774 no . 3_545 H17C C12 3.4365 no . 3_545 H17C H12A 2.5092 no . 3_545 H17C H13B 3.2840 no . 1_455 H17C H14A 3.5447 no . 3_545 H17C H26A 2.6538 no . 1_455 H18A C9 3.2249 no . 1_455 H18A C26 3.3006 no . 1_455 H18A H9A 2.7516 no . 1_455 H18A H9C 2.8080 no . 1_455 H18A H26A 2.8298 no . 1_455 H18A H26B 3.4895 no . 1_455 H18A H26C 3.0742 no . 1_455 H18C C9 3.5252 no . 1_455 H18C H9A 3.0582 no . 1_455 H18C H9C 3.2694 no . 1_455 H21 C8 3.5887 no . 1_545 H21 H8B 2.9146 no . 1_545 H21 H8C 3.3634 no . 1_545 H21 H32A 3.2604 no . 2_545 H23 C31 3.5281 no . 2_445 H23 H31A 3.2272 no . 2_445 H23 H31B 2.9341 no . 2_445 H23 H32C 3.3614 no . 2_545 H26A C17 3.5850 no . 1_655 H26A C18 3.5937 no . 1_655 H26A H16C 3.4762 no . 1_655 H26A H17C 2.6538 no . 1_655 H26A H18A 2.8298 no . 1_655 H26B H18A 3.4895 no . 1_655 H26C H18A 3.0742 no . 1_655 H27A H14A 3.3799 no . 3_545 H27B C10 3.4665 no . 1_545 H27B C12 3.3107 no . 3_645 H27B H10A 2.6386 no . 1_545 H27B H10C 3.5497 no . 1_545 H27B H12A 3.3965 no . 3_645 H27B H12B 3.1292 no . 3_645 H27B H12C 2.8745 no . 3_645 H27B H16B 3.5755 no . 3_545 H27C C10 3.2546 no . 1_545 H27C H8B 3.3627 no . 1_545 H27C H10A 2.6158 no . 1_545 H27C H10C 3.0134 no . 1_545 H27C H14A 2.8171 no . 3_545 H28A C8 3.4843 no . 1_545 H28A H8B 2.5256 no . 1_545 H28A H10A 3.0745 no . 1_545 H28A H32A 3.0051 no . 2_545 H28A H32B 3.3734 no . 1_655 H28A H35C 3.5976 no . 2_545 H28B C30 3.5153 no . 1_655 H28B H10A 3.2359 no . 1_545 H28B H12C 3.1465 no . 3_645 H28B H30A 2.6121 no . 1_655 H28B H32B 3.0038 no . 1_655 H28C C31 3.4195 no . 2_545 H28C C32 3.5021 no . 1_655 H28C C32 3.4663 no . 2_545 H28C H30A 3.5006 no . 1_655 H28C H31B 2.5821 no . 2_545 H28C H32A 2.6331 no . 2_545 H28C H32B 2.5571 no . 1_655 H30A C14 3.5720 no . 3_545 H30A C28 3.3972 no . 1_455 H30A H9B 3.3936 no . 1_445 H30A H12C 3.2982 no . 3_545 H30A H14A 3.3799 no . 3_545 H30A H14B 2.8958 no . 3_545 H30A H28B 2.6121 no . 1_455 H30A H28C 3.5006 no . 1_455 H30B C14 3.0959 no . 3_545 H30B H8B 3.5346 no . 1_545 H30B H8C 2.8351 no . 1_545 H30B H14A 2.9207 no . 3_545 H30B H14B 2.4567 no . 3_545 H30B H14C 3.5361 no . 3_545 H30C C35 3.5575 no . 2_445 H30C H9B 2.8095 no . 1_445 H30C H14B 3.1629 no . 3_545 H30C H35A 3.0406 no . 2_445 H30C H35C 3.2530 no . 2_445 H30C H36A 3.5692 no . 1_545 H31A C8 3.1282 no . 1_545 H31A H8A 3.1672 no . 1_545 H31A H8B 2.7290 no . 1_545 H31A H8C 2.9727 no . 1_545 H31A H23 3.2272 no . 2_545 H31A H32A 3.2755 no . 2_545 H31A H32B 3.5412 no . 2_545 H31A H34A 2.7035 no . 2_545 H31A H36B 3.2925 no . 1_545 H31B C28 3.5557 no . 2_445 H31B C32 3.0937 no . 2_545 H31B H23 2.9341 no . 2_545 H31B H28C 2.5821 no . 2_445 H31B H32A 2.9168 no . 2_545 H31B H32B 2.4439 no . 2_545 H31B H32C 3.5652 no . 2_545 H31B H34A 2.8767 no . 2_545 H31C H34A 3.0507 no . 2_545 H31C H35A 3.0054 no . 2_445 H31C H36A 3.4954 no . 1_545 H31C H36B 2.9838 no . 1_545 H32A C20 3.2551 no . 2_445 H32A C21 3.0001 no . 2_445 H32A C22 3.2192 no . 2_445 H32A C23 3.5300 no . 2_445 H32A C28 3.2085 no . 2_445 H32A C31 3.4670 no . 2_445 H32A H21 3.2604 no . 2_445 H32A H28A 3.0051 no . 2_445 H32A H28C 2.6331 no . 2_445 H32A H31A 3.2755 no . 2_445 H32A H31B 2.9168 no . 2_445 H32B C22 3.5239 no . 2_445 H32B C23 3.5901 no . 2_445 H32B C28 3.1323 no . 1_455 H32B C31 3.3182 no . 2_445 H32B H28A 3.3734 no . 1_455 H32B H28B 3.0038 no . 1_455 H32B H28C 2.5571 no . 1_455 H32B H31A 3.5412 no . 2_445 H32B H31B 2.4439 no . 2_445 H32B H35C 3.5939 no . 2_445 H32C C19 3.3713 no . 2_445 H32C C21 3.5904 no . 2_445 H32C C22 3.4033 no . 2_445 H32C C23 3.0538 no . 2_445 H32C C24 3.0560 no . 2_445 H32C C33 3.5815 no . 2_445 H32C C35 2.8738 no . 2_445 H32C H23 3.3614 no . 2_445 H32C H31B 3.5652 no . 2_445 H32C H35A 2.3884 no . 2_445 H32C H35C 2.5837 no . 2_445 H34A C31 3.0472 no . 2_445 H34A H8A 3.1936 no . 2_455 H34A H8B 3.5156 no . 2_455 H34A H31A 2.7035 no . 2_445 H34A H31B 2.8767 no . 2_445 H34A H31C 3.0507 no . 2_445 H34A H35B 3.5832 no . 2_455 H34A H36B 2.9707 no . 2_455 H34B O1 3.2433 no . 2_455 H34B C35 3.0564 no . 2_455 H34B C36 3.3959 no . 2_455 H34B H8A 3.2338 no . 2_455 H34B H35A 2.5408 no . 2_455 H34B H35B 2.7426 no . 2_455 H34B H36B 2.5848 no . 2_455 H34C H9C 3.3147 no . 1_455 H34C H35A 3.5154 no . 2_455 H34C H35B 3.1027 no . 2_455 H35A C32 3.3493 no . 2_545 H35A C34 3.4171 no . 2_555 H35A H30C 3.0406 no . 2_545 H35A H31C 3.0054 no . 2_545 H35A H32C 2.3884 no . 2_545 H35A H34B 2.5408 no . 2_555 H35A H34C 3.5154 no . 2_555 H35B O1 2.9644 no . 2_455 H35B C9 3.5200 no . 2_455 H35B C34 3.3008 no . 2_555 H35B H8A 3.0891 no . 2_455 H35B H9B 3.3642 no . 2_455 H35B H9C 2.8475 no . 2_455 H35B H34A 3.5832 no . 2_555 H35B H34B 2.7426 no . 2_555 H35B H34C 3.1027 no . 2_555 H35C C8 3.4380 no . 2_455 H35C C32 3.4749 no . 2_545 H35C H8A 3.0861 no . 2_455 H35C H8B 2.9514 no . 2_455 H35C H9B 3.0897 no . 2_455 H35C H9C 3.3434 no . 2_455 H35C H28A 3.5976 no . 2_445 H35C H30C 3.2530 no . 2_545 H35C H32B 3.5939 no . 2_545 H35C H32C 2.5837 no . 2_545 H36A H30C 3.5692 no . 1_565 H36A H31C 3.4954 no . 1_565 H36B C31 3.5898 no . 1_565 H36B C34 3.1898 no . 2_555 H36B H31A 3.2925 no . 1_565 H36B H31C 2.9838 no . 1_565 H36B H34A 2.9707 no . 2_555 H36B H34B 2.5848 no . 2_555 data_8 _database_code_depnum_ccdc_archive 'CCDC 898346' #TrackingRef '8.cif' _chemical_formula_sum 'C32 H51 P S' _chemical_formula_moiety 'C32 H51 P S' _chemical_formula_weight 498.79 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.398(5) _cell_length_b 12.868(7) _cell_length_c 14.381(7) _cell_angle_alpha 108.860(7) _cell_angle_beta 100.484(9) _cell_angle_gamma 105.905(8) _cell_volume 1511.2(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4845 _cell_measurement_theta_min 1.57 _cell_measurement_theta_max 26.37 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548.00 _exptl_absorpt_coefficient_mu 0.177 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.409 _exptl_absorpt_correction_T_max 0.995 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.257 _diffrn_reflns_number 11741 _diffrn_reflns_av_R_equivalents 0.1206 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5281 _reflns_number_gt 3448 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1342 _refine_ls_wR_factor_ref 0.2935 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5281 _refine_ls_number_parameters 308 _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+4.2261P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.430 _refine_diff_density_min -0.350 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.82425(9) 0.20432(6) 0.26972(7) 0.0527(3) Uani 1.0 2 d . . . P1 P 0.73656(8) 0.32132(6) 0.25383(5) 0.0343(2) Uani 1.0 2 d . . . C1 C 0.8807(3) 0.46793(18) 0.28800(18) 0.0271(8) Uani 1.0 2 d . . . C2 C 0.8730(3) 0.5633(2) 0.37097(18) 0.0300(8) Uani 1.0 2 d . . . C3 C 0.9920(3) 0.6728(2) 0.40820(19) 0.0330(8) Uani 1.0 2 d . . . C4 C 1.1166(3) 0.6934(2) 0.36903(19) 0.0311(8) Uani 1.0 2 d . . . C5 C 1.1200(3) 0.6016(2) 0.28942(19) 0.0333(8) Uani 1.0 2 d . . . C6 C 1.0075(3) 0.4891(2) 0.2450(2) 0.0375(9) Uani 1.0 2 d . . . C7 C 0.7466(3) 0.5595(2) 0.42782(19) 0.0327(8) Uani 1.0 2 d . . . C8 C 0.7652(3) 0.4928(3) 0.4973(2) 0.0456(10) Uani 1.0 2 d . . . C9 C 0.5832(3) 0.5152(3) 0.3527(2) 0.0394(9) Uani 1.0 2 d . . . C10 C 0.7620(3) 0.6819(3) 0.5030(3) 0.0469(11) Uani 1.0 2 d . . . C11 C 1.2501(3) 0.8135(3) 0.4128(3) 0.0431(10) Uani 1.0 2 d . . . C12 C 1.2208(4) 0.9060(3) 0.4980(3) 0.0729(14) Uani 1.0 2 d . . . C13 C 1.4003(4) 0.7976(3) 0.4577(3) 0.0592(12) Uani 1.0 2 d . . . C14 C 1.2680(4) 0.8573(3) 0.3272(2) 0.0478(10) Uani 1.0 2 d . . . C15 C 1.0471(4) 0.3995(3) 0.1582(3) 0.0531(12) Uani 1.0 2 d . . . C16 C 0.9126(4) 0.2938(3) 0.0722(3) 0.0571(12) Uani 1.0 2 d . . . C17 C 1.1628(4) 0.3552(3) 0.2140(3) 0.0710(14) Uani 1.0 2 d . . . C18 C 1.1339(5) 0.4672(4) 0.0999(3) 0.1167(19) Uani 1.0 2 d . . . C19 C 0.5804(3) 0.2814(2) 0.13602(19) 0.0320(8) Uani 1.0 2 d . . . C20 C 0.4375(3) 0.18510(19) 0.09256(18) 0.0282(8) Uani 1.0 2 d . . . C21 C 0.3476(3) 0.1683(2) -0.00460(19) 0.0323(8) Uani 1.0 2 d . . . C22 C 0.3827(3) 0.2406(2) -0.05762(19) 0.0316(8) Uani 1.0 2 d . . . C23 C 0.5171(3) 0.3403(2) -0.0071(2) 0.0404(9) Uani 1.0 2 d . . . C24 C 0.6133(3) 0.3584(2) 0.0865(2) 0.0333(8) Uani 1.0 2 d . . . C25 C 0.3709(3) 0.09627(19) 0.14052(19) 0.0332(8) Uani 1.0 2 d . . . C26 C 0.4108(4) 0.1532(3) 0.2571(2) 0.0426(10) Uani 1.0 2 d . . . C27 C 0.1938(3) 0.0412(3) 0.0979(3) 0.0454(10) Uani 1.0 2 d . . . C28 C 0.4313(3) -0.0050(2) 0.1101(2) 0.0400(9) Uani 1.0 2 d . . . C29 C 0.2851(3) 0.2140(2) -0.16433(19) 0.0342(9) Uani 1.0 2 d . . . C30 C 0.1446(5) 0.1003(3) -0.2075(3) 0.0744(14) Uani 1.0 2 d . . . C31 C 0.3788(4) 0.1981(4) -0.2395(3) 0.0736(14) Uani 1.0 2 d . . . C32 C 0.2269(4) 0.3132(3) -0.1627(3) 0.0707(13) Uani 1.0 2 d . . . H1 H 0.6843 0.3347 0.3090 0.0412 Uiso 1.0 2 calc R . . H3 H 0.9873 0.7362 0.4629 0.0396 Uiso 1.0 2 calc R . . H5 H 1.2051 0.6155 0.2624 0.0400 Uiso 1.0 2 calc R . . H8A H 0.7407 0.4097 0.4548 0.0547 Uiso 1.0 2 calc R . . H8B H 0.6945 0.4994 0.5395 0.0547 Uiso 1.0 2 calc R . . H8C H 0.8722 0.5265 0.5422 0.0547 Uiso 1.0 2 calc R . . H9A H 0.5086 0.5224 0.3917 0.0473 Uiso 1.0 2 calc R . . H9B H 0.5551 0.4326 0.3074 0.0473 Uiso 1.0 2 calc R . . H9C H 0.5820 0.5624 0.3112 0.0473 Uiso 1.0 2 calc R . . H10A H 0.8622 0.7174 0.5565 0.0563 Uiso 1.0 2 calc R . . H10B H 0.6782 0.6737 0.5349 0.0563 Uiso 1.0 2 calc R . . H10C H 0.7555 0.7325 0.4652 0.0563 Uiso 1.0 2 calc R . . H12A H 1.3073 0.9811 0.5238 0.0874 Uiso 1.0 2 calc R . . H12B H 1.2119 0.8801 0.5544 0.0874 Uiso 1.0 2 calc R . . H12C H 1.1244 0.9159 0.4701 0.0874 Uiso 1.0 2 calc R . . H13A H 1.4877 0.8719 0.4818 0.0711 Uiso 1.0 2 calc R . . H13B H 1.4177 0.7364 0.4044 0.0711 Uiso 1.0 2 calc R . . H13C H 1.3913 0.7744 0.5155 0.0711 Uiso 1.0 2 calc R . . H14A H 1.2889 0.7998 0.2728 0.0574 Uiso 1.0 2 calc R . . H14B H 1.3543 0.9328 0.3554 0.0574 Uiso 1.0 2 calc R . . H14C H 1.1722 0.8674 0.2987 0.0574 Uiso 1.0 2 calc R . . H16A H 0.9544 0.2454 0.0251 0.0685 Uiso 1.0 2 calc R . . H16B H 0.8458 0.3224 0.0342 0.0685 Uiso 1.0 2 calc R . . H16C H 0.8520 0.2466 0.1027 0.0685 Uiso 1.0 2 calc R . . H17A H 1.2570 0.4223 0.2593 0.0852 Uiso 1.0 2 calc R . . H17B H 1.1897 0.2987 0.1626 0.0852 Uiso 1.0 2 calc R . . H17C H 1.1140 0.3171 0.2550 0.0852 Uiso 1.0 2 calc R . . H18A H 1.1424 0.4106 0.0384 0.1400 Uiso 1.0 2 calc R . . H18B H 1.2378 0.5203 0.1453 0.1400 Uiso 1.0 2 calc R . . H18C H 1.0757 0.5129 0.0796 0.1400 Uiso 1.0 2 calc R . . H21 H 0.2545 0.1014 -0.0369 0.0387 Uiso 1.0 2 calc R . . H23 H 0.5428 0.3961 -0.0370 0.0485 Uiso 1.0 2 calc R . . H24 H 0.7055 0.4260 0.1183 0.0399 Uiso 1.0 2 calc R . . H26A H 0.5234 0.1825 0.2877 0.0511 Uiso 1.0 2 calc R . . H26B H 0.3614 0.0949 0.2825 0.0511 Uiso 1.0 2 calc R . . H26C H 0.3732 0.2187 0.2762 0.0511 Uiso 1.0 2 calc R . . H27A H 0.1494 0.1027 0.1174 0.0545 Uiso 1.0 2 calc R . . H27B H 0.1552 -0.0169 0.1264 0.0545 Uiso 1.0 2 calc R . . H27C H 0.1635 0.0024 0.0227 0.0545 Uiso 1.0 2 calc R . . H28A H 0.5448 0.0263 0.1342 0.0480 Uiso 1.0 2 calc R . . H28B H 0.3959 -0.0466 0.0350 0.0480 Uiso 1.0 2 calc R . . H28C H 0.3919 -0.0596 0.1416 0.0480 Uiso 1.0 2 calc R . . H30A H 0.0780 0.1061 -0.1624 0.0893 Uiso 1.0 2 calc R . . H30B H 0.1793 0.0343 -0.2113 0.0893 Uiso 1.0 2 calc R . . H30C H 0.0863 0.0876 -0.2766 0.0893 Uiso 1.0 2 calc R . . H31A H 0.4143 0.1327 -0.2415 0.0884 Uiso 1.0 2 calc R . . H31B H 0.4686 0.2704 -0.2175 0.0884 Uiso 1.0 2 calc R . . H31C H 0.3141 0.1808 -0.3082 0.0884 Uiso 1.0 2 calc R . . H32A H 0.3154 0.3867 -0.1394 0.0848 Uiso 1.0 2 calc R . . H32B H 0.1635 0.3217 -0.1156 0.0848 Uiso 1.0 2 calc R . . H32C H 0.1641 0.2954 -0.2321 0.0848 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0494(4) 0.0429(3) 0.0646(5) 0.0165(3) 0.0027(4) 0.0274(3) P1 0.0356(4) 0.0323(3) 0.0300(4) 0.0069(3) 0.0021(3) 0.0146(3) C1 0.0233(11) 0.0260(10) 0.0279(11) 0.0017(9) -0.0016(10) 0.0165(8) C2 0.0313(12) 0.0326(11) 0.0242(11) 0.0062(10) 0.0035(10) 0.0158(9) C3 0.0415(12) 0.0314(11) 0.0255(12) 0.0149(10) 0.0084(10) 0.0097(10) C4 0.0297(12) 0.0268(11) 0.0284(12) 0.0021(10) 0.0026(10) 0.0103(9) C5 0.0284(11) 0.0359(11) 0.0341(13) 0.0065(10) 0.0094(10) 0.0161(10) C6 0.0412(13) 0.0382(12) 0.0316(13) 0.0100(11) 0.0061(11) 0.0178(10) C7 0.0282(11) 0.0430(12) 0.0312(12) 0.0140(10) 0.0103(10) 0.0182(10) C8 0.0411(14) 0.0593(15) 0.0376(14) 0.0097(13) 0.0154(11) 0.0257(11) C9 0.0346(12) 0.0452(13) 0.0408(14) 0.0141(11) 0.0147(11) 0.0182(11) C10 0.0361(13) 0.0512(15) 0.0482(17) 0.0173(12) 0.0150(12) 0.0103(13) C11 0.0421(14) 0.0312(12) 0.0465(15) 0.0010(12) 0.0130(12) 0.0138(11) C12 0.081(2) 0.0351(16) 0.071(2) -0.0116(17) 0.0358(17) 0.0026(15) C13 0.0365(16) 0.0530(15) 0.0615(18) -0.0190(14) -0.0084(14) 0.0313(13) C14 0.0411(14) 0.0393(12) 0.0610(16) -0.0010(12) 0.0158(12) 0.0300(11) C15 0.0581(16) 0.0536(17) 0.0276(15) 0.0101(15) 0.0154(13) -0.0018(14) C16 0.0517(17) 0.0387(16) 0.0357(18) 0.0024(14) -0.0015(15) -0.0216(15) C17 0.0441(14) 0.0763(19) 0.063(3) 0.0372(13) -0.0004(15) -0.0138(18) C18 0.178(4) 0.068(3) 0.065(2) -0.003(3) 0.0869(18) -0.0092(19) C19 0.0378(12) 0.0305(11) 0.0273(12) 0.0133(10) 0.0075(10) 0.0111(9) C20 0.0300(11) 0.0265(10) 0.0250(12) 0.0130(9) 0.0033(10) 0.0066(9) C21 0.0294(11) 0.0351(11) 0.0342(13) 0.0181(9) 0.0072(10) 0.0117(10) C22 0.0337(11) 0.0379(11) 0.0270(12) 0.0193(9) 0.0084(10) 0.0124(10) C23 0.0466(14) 0.0307(11) 0.0414(14) 0.0069(11) 0.0021(12) 0.0228(9) C24 0.0272(11) 0.0329(11) 0.0401(14) 0.0102(9) 0.0058(10) 0.0175(10) C25 0.0333(12) 0.0292(10) 0.0414(13) 0.0069(10) 0.0136(10) 0.0214(9) C26 0.0500(15) 0.0345(12) 0.0382(14) 0.0006(12) 0.0144(12) 0.0194(10) C27 0.0323(13) 0.0468(14) 0.0541(16) 0.0061(12) 0.0114(12) 0.0235(12) C28 0.0449(14) 0.0322(11) 0.0430(14) 0.0077(11) 0.0117(12) 0.0208(10) C29 0.0379(13) 0.0303(11) 0.0262(13) 0.0079(10) 0.0040(11) 0.0078(10) C30 0.082(3) 0.0667(17) 0.0539(18) 0.0044(18) -0.0155(18) 0.0360(13) C31 0.0555(17) 0.119(3) 0.0532(19) 0.0389(17) 0.0160(15) 0.0367(17) C32 0.087(2) 0.0570(15) 0.064(3) 0.0420(14) -0.0016(18) 0.0187(14) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r5' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r5' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 P1 1.9576(15) yes . . P1 C1 1.842(3) yes . . P1 C19 1.846(3) yes . . C1 C2 1.438(4) yes . . C1 C6 1.441(4) yes . . C2 C3 1.398(3) yes . . C2 C7 1.558(4) yes . . C3 C4 1.388(4) yes . . C4 C5 1.366(4) yes . . C4 C11 1.543(4) yes . . C5 C6 1.392(3) yes . . C6 C15 1.582(5) yes . . C7 C8 1.530(5) yes . . C7 C9 1.539(4) yes . . C7 C10 1.545(4) yes . . C11 C12 1.534(5) yes . . C11 C13 1.537(5) yes . . C11 C14 1.527(5) yes . . C15 C16 1.542(4) yes . . C15 C17 1.570(6) yes . . C15 C18 1.569(6) yes . . C19 C20 1.419(3) yes . . C19 C24 1.397(5) yes . . C20 C21 1.410(4) yes . . C20 C25 1.565(4) yes . . C21 C22 1.393(5) yes . . C22 C23 1.394(3) yes . . C22 C29 1.513(4) yes . . C23 C24 1.387(4) yes . . C25 C26 1.521(4) yes . . C25 C27 1.533(4) yes . . C25 C28 1.529(4) yes . . C29 C30 1.525(4) yes . . C29 C31 1.513(5) yes . . C29 C32 1.515(5) yes . . P1 H1 1.000 no . . C3 H3 0.950 no . . C5 H5 0.950 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C21 H21 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 P1 C1 114.75(10) yes . . . S1 P1 C19 119.59(9) yes . . . C1 P1 C19 110.23(13) yes . . . P1 C1 C2 116.3(2) yes . . . P1 C1 C6 124.08(17) yes . . . C2 C1 C6 119.20(19) yes . . . C1 C2 C3 118.1(3) yes . . . C1 C2 C7 127.46(19) yes . . . C3 C2 C7 114.4(2) yes . . . C2 C3 C4 123.1(3) yes . . . C3 C4 C5 117.5(2) yes . . . C3 C4 C11 122.8(3) yes . . . C5 C4 C11 119.7(3) yes . . . C4 C5 C6 124.6(3) yes . . . C1 C6 C5 117.4(3) yes . . . C1 C6 C15 129.2(2) yes . . . C5 C6 C15 113.2(3) yes . . . C2 C7 C8 109.8(3) yes . . . C2 C7 C9 111.8(3) yes . . . C2 C7 C10 113.6(2) yes . . . C8 C7 C9 115.0(3) yes . . . C8 C7 C10 103.7(3) yes . . . C9 C7 C10 102.7(3) yes . . . C4 C11 C12 111.6(3) yes . . . C4 C11 C13 108.3(3) yes . . . C4 C11 C14 110.0(2) yes . . . C12 C11 C13 109.0(3) yes . . . C12 C11 C14 108.5(3) yes . . . C13 C11 C14 109.5(3) yes . . . C6 C15 C16 118.6(3) yes . . . C6 C15 C17 107.0(3) yes . . . C6 C15 C18 108.7(3) yes . . . C16 C15 C17 110.1(3) yes . . . C16 C15 C18 104.4(3) yes . . . C17 C15 C18 107.7(3) yes . . . P1 C19 C20 128.1(3) yes . . . P1 C19 C24 113.19(16) yes . . . C20 C19 C24 118.7(3) yes . . . C19 C20 C21 115.8(3) yes . . . C19 C20 C25 127.0(3) yes . . . C21 C20 C25 117.26(18) yes . . . C20 C21 C22 125.98(19) yes . . . C21 C22 C23 115.9(3) yes . . . C21 C22 C29 123.26(19) yes . . . C23 C22 C29 120.8(3) yes . . . C22 C23 C24 120.4(3) yes . . . C19 C24 C23 122.8(2) yes . . . C20 C25 C26 112.95(18) yes . . . C20 C25 C27 110.9(3) yes . . . C20 C25 C28 109.4(3) yes . . . C26 C25 C27 107.0(3) yes . . . C26 C25 C28 109.8(3) yes . . . C27 C25 C28 106.46(19) yes . . . C22 C29 C30 113.1(3) yes . . . C22 C29 C31 110.3(3) yes . . . C22 C29 C32 110.0(3) yes . . . C30 C29 C31 105.7(3) yes . . . C30 C29 C32 107.8(3) yes . . . C31 C29 C32 109.7(3) yes . . . S1 P1 H1 103.287 no . . . C1 P1 H1 103.292 no . . . C19 P1 H1 103.293 no . . . C2 C3 H3 118.460 no . . . C4 C3 H3 118.463 no . . . C4 C5 H5 117.674 no . . . C6 C5 H5 117.677 no . . . C7 C8 H8A 109.470 no . . . C7 C8 H8B 109.472 no . . . C7 C8 H8C 109.471 no . . . H8A C8 H8B 109.471 no . . . H8A C8 H8C 109.474 no . . . H8B C8 H8C 109.470 no . . . C7 C9 H9A 109.470 no . . . C7 C9 H9B 109.471 no . . . C7 C9 H9C 109.472 no . . . H9A C9 H9B 109.473 no . . . H9A C9 H9C 109.470 no . . . H9B C9 H9C 109.472 no . . . C7 C10 H10A 109.468 no . . . C7 C10 H10B 109.471 no . . . C7 C10 H10C 109.472 no . . . H10A C10 H10B 109.472 no . . . H10A C10 H10C 109.474 no . . . H10B C10 H10C 109.470 no . . . C11 C12 H12A 109.469 no . . . C11 C12 H12B 109.472 no . . . C11 C12 H12C 109.473 no . . . H12A C12 H12B 109.471 no . . . H12A C12 H12C 109.474 no . . . H12B C12 H12C 109.469 no . . . C11 C13 H13A 109.471 no . . . C11 C13 H13B 109.472 no . . . C11 C13 H13C 109.474 no . . . H13A C13 H13B 109.472 no . . . H13A C13 H13C 109.471 no . . . H13B C13 H13C 109.468 no . . . C11 C14 H14A 109.467 no . . . C11 C14 H14B 109.474 no . . . C11 C14 H14C 109.469 no . . . H14A C14 H14B 109.472 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.473 no . . . C15 C16 H16A 109.471 no . . . C15 C16 H16B 109.472 no . . . C15 C16 H16C 109.473 no . . . H16A C16 H16B 109.469 no . . . H16A C16 H16C 109.467 no . . . H16B C16 H16C 109.475 no . . . C15 C17 H17A 109.469 no . . . C15 C17 H17B 109.472 no . . . C15 C17 H17C 109.472 no . . . H17A C17 H17B 109.474 no . . . H17A C17 H17C 109.470 no . . . H17B C17 H17C 109.471 no . . . C15 C18 H18A 109.469 no . . . C15 C18 H18B 109.474 no . . . C15 C18 H18C 109.470 no . . . H18A C18 H18B 109.469 no . . . H18A C18 H18C 109.473 no . . . H18B C18 H18C 109.472 no . . . C20 C21 H21 117.009 no . . . C22 C21 H21 117.016 no . . . C22 C23 H23 119.786 no . . . C24 C23 H23 119.787 no . . . C19 C24 H24 118.609 no . . . C23 C24 H24 118.608 no . . . C25 C26 H26A 109.468 no . . . C25 C26 H26B 109.470 no . . . C25 C26 H26C 109.473 no . . . H26A C26 H26B 109.477 no . . . H26A C26 H26C 109.471 no . . . H26B C26 H26C 109.468 no . . . C25 C27 H27A 109.471 no . . . C25 C27 H27B 109.474 no . . . C25 C27 H27C 109.472 no . . . H27A C27 H27B 109.469 no . . . H27A C27 H27C 109.470 no . . . H27B C27 H27C 109.470 no . . . C25 C28 H28A 109.473 no . . . C25 C28 H28B 109.472 no . . . C25 C28 H28C 109.469 no . . . H28A C28 H28B 109.473 no . . . H28A C28 H28C 109.474 no . . . H28B C28 H28C 109.467 no . . . C29 C30 H30A 109.471 no . . . C29 C30 H30B 109.471 no . . . C29 C30 H30C 109.471 no . . . H30A C30 H30B 109.472 no . . . H30A C30 H30C 109.475 no . . . H30B C30 H30C 109.467 no . . . C29 C31 H31A 109.469 no . . . C29 C31 H31B 109.472 no . . . C29 C31 H31C 109.472 no . . . H31A C31 H31B 109.471 no . . . H31A C31 H31C 109.475 no . . . H31B C31 H31C 109.470 no . . . C29 C32 H32A 109.467 no . . . C29 C32 H32B 109.475 no . . . C29 C32 H32C 109.470 no . . . H32A C32 H32B 109.470 no . . . H32A C32 H32C 109.475 no . . . H32B C32 H32C 109.470 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 P1 C1 C2 -118.81(16) no . . . . S1 P1 C1 C6 54.1(3) no . . . . S1 P1 C19 C20 53.7(3) no . . . . S1 P1 C19 C24 -126.14(15) no . . . . C1 P1 C19 C20 -170.0(2) no . . . . C1 P1 C19 C24 10.1(3) no . . . . C19 P1 C1 C2 102.64(19) no . . . . C19 P1 C1 C6 -84.5(3) no . . . . P1 C1 C2 C3 171.84(17) no . . . . P1 C1 C2 C7 -6.9(4) no . . . . P1 C1 C6 C5 -170.52(18) no . . . . P1 C1 C6 C15 4.1(5) no . . . . C2 C1 C6 C5 2.2(4) no . . . . C2 C1 C6 C15 176.8(3) no . . . . C6 C1 C2 C3 -1.4(4) no . . . . C6 C1 C2 C7 179.8(3) no . . . . C1 C2 C3 C4 -0.2(5) no . . . . C1 C2 C7 C8 72.6(3) no . . . . C1 C2 C7 C9 -56.3(4) no . . . . C1 C2 C7 C10 -171.9(3) no . . . . C3 C2 C7 C8 -106.2(3) no . . . . C3 C2 C7 C9 124.9(3) no . . . . C3 C2 C7 C10 9.3(4) no . . . . C7 C2 C3 C4 178.7(3) no . . . . C2 C3 C4 C5 1.0(5) no . . . . C2 C3 C4 C11 -178.0(3) no . . . . C3 C4 C5 C6 -0.1(5) no . . . . C3 C4 C11 C12 -3.8(4) no . . . . C3 C4 C11 C13 116.2(3) no . . . . C3 C4 C11 C14 -124.2(3) no . . . . C5 C4 C11 C12 177.3(3) no . . . . C5 C4 C11 C13 -62.8(4) no . . . . C5 C4 C11 C14 56.8(4) no . . . . C11 C4 C5 C6 178.9(3) no . . . . C4 C5 C6 C1 -1.5(5) no . . . . C4 C5 C6 C15 -176.9(3) no . . . . C1 C6 C15 C16 31.8(5) no . . . . C1 C6 C15 C17 -93.3(4) no . . . . C1 C6 C15 C18 150.7(3) no . . . . C5 C6 C15 C16 -153.4(3) no . . . . C5 C6 C15 C17 81.5(3) no . . . . C5 C6 C15 C18 -34.5(4) no . . . . P1 C19 C20 C21 -172.97(18) no . . . . P1 C19 C20 C25 6.5(4) no . . . . P1 C19 C24 C23 175.32(18) no . . . . C20 C19 C24 C23 -4.6(4) no . . . . C24 C19 C20 C21 6.9(4) no . . . . C24 C19 C20 C25 -173.6(3) no . . . . C19 C20 C21 C22 -3.7(4) no . . . . C19 C20 C25 C26 35.3(4) no . . . . C19 C20 C25 C27 155.5(3) no . . . . C19 C20 C25 C28 -87.3(3) no . . . . C21 C20 C25 C26 -145.2(3) no . . . . C21 C20 C25 C27 -25.0(3) no . . . . C21 C20 C25 C28 92.1(3) no . . . . C25 C20 C21 C22 176.7(3) no . . . . C20 C21 C22 C23 -2.1(4) no . . . . C20 C21 C22 C29 176.8(3) no . . . . C21 C22 C23 C24 4.9(4) no . . . . C21 C22 C29 C30 0.1(4) no . . . . C21 C22 C29 C31 -118.1(3) no . . . . C21 C22 C29 C32 120.7(3) no . . . . C23 C22 C29 C30 179.0(3) no . . . . C23 C22 C29 C31 60.8(4) no . . . . C23 C22 C29 C32 -60.4(4) no . . . . C29 C22 C23 C24 -174.1(3) no . . . . C22 C23 C24 C19 -1.7(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S1 C16 3.540(5) no . . P1 C7 3.235(3) no . . P1 C8 3.397(3) no . . P1 C9 3.278(4) no . . P1 C15 3.488(4) no . . P1 C16 3.313(4) no . . P1 C25 3.508(3) no . . P1 C26 3.247(4) no . . C1 C4 2.836(3) no . . C1 C8 3.332(5) no . . C1 C9 3.250(5) no . . C1 C16 3.309(5) no . . C1 C17 3.522(5) no . . C1 C24 3.077(4) no . . C2 C5 2.783(4) no . . C3 C6 2.800(4) no . . C3 C8 3.430(5) no . . C3 C10 2.766(5) no . . C3 C12 2.871(4) no . . C3 C13 3.564(5) no . . C5 C13 3.041(3) no . . C5 C14 3.019(4) no . . C5 C17 3.166(5) no . . C5 C18 2.764(5) no . . C6 C24 3.575(4) no . . C9 C19 3.553(4) no . . C16 C19 3.387(5) no . . C16 C24 3.166(5) no . . C19 C22 2.850(4) no . . C19 C26 3.118(5) no . . C19 C28 3.432(4) no . . C20 C23 2.833(5) no . . C21 C24 2.707(3) no . . C21 C27 2.824(5) no . . C21 C28 3.343(5) no . . C21 C30 2.886(5) no . . C21 C31 3.575(6) no . . C21 C32 3.591(6) no . . C23 C31 3.061(5) no . . C23 C32 3.053(5) no . . C21 C28 3.537(5) no . 2_655 C28 C21 3.537(5) no . 2_655 S1 H8A 3.4696 no . . S1 H16C 2.6688 no . . S1 H17C 2.7944 no . . S1 H26A 2.8314 no . . S1 H28A 2.8099 no . . P1 H8A 2.7309 no . . P1 H9B 2.5794 no . . P1 H16B 3.4976 no . . P1 H16C 2.6269 no . . P1 H17C 3.5594 no . . P1 H24 2.7214 no . . P1 H26A 2.5287 no . . P1 H26C 3.4219 no . . P1 H28A 3.3942 no . . C1 H3 3.2892 no . . C1 H5 3.2750 no . . C1 H8A 3.1329 no . . C1 H8C 3.5067 no . . C1 H9B 3.0453 no . . C1 H9C 3.3788 no . . C1 H16B 3.4275 no . . C1 H16C 3.1139 no . . C1 H17C 3.3041 no . . C1 H24 2.4812 no . . C2 H1 2.7320 no . . C2 H8A 2.7647 no . . C2 H8B 3.3731 no . . C2 H8C 2.6549 no . . C2 H9A 3.4027 no . . C2 H9B 2.8012 no . . C2 H9C 2.7088 no . . C2 H10A 2.8012 no . . C2 H10B 3.4288 no . . C2 H10C 2.7837 no . . C2 H24 3.3236 no . . C3 H5 3.2080 no . . C3 H8C 3.2407 no . . C3 H9C 3.5457 no . . C3 H10A 2.6274 no . . C3 H10C 2.7186 no . . C3 H12B 2.7532 no . . C3 H12C 2.7906 no . . C3 H13C 3.4745 no . . C3 H14C 3.5801 no . . C4 H12A 3.3852 no . . C4 H12B 2.7375 no . . C4 H12C 2.7337 no . . C4 H13A 3.3481 no . . C4 H13B 2.6467 no . . C4 H13C 2.7040 no . . C4 H14A 2.6899 no . . C4 H14B 3.3617 no . . C4 H14C 2.7072 no . . C5 H3 3.2093 no . . C5 H13B 2.7153 no . . C5 H13C 3.3494 no . . C5 H14A 2.7192 no . . C5 H14C 3.2744 no . . C5 H17A 2.8909 no . . C5 H17C 3.5149 no . . C5 H18B 2.5858 no . . C5 H18C 2.7630 no . . C6 H1 3.5933 no . . C6 H16A 3.4991 no . . C6 H16B 2.9049 no . . C6 H16C 2.8895 no . . C6 H17A 2.7069 no . . C6 H17B 3.3916 no . . C6 H17C 2.6999 no . . C6 H18A 3.4050 no . . C6 H18B 2.8162 no . . C6 H18C 2.6611 no . . C6 H24 2.8166 no . . C7 H1 2.6730 no . . C7 H3 2.5619 no . . C8 H1 2.6257 no . . C8 H3 3.4943 no . . C8 H9A 2.7949 no . . C8 H9B 2.7912 no . . C8 H9C 3.4127 no . . C8 H10A 2.5673 no . . C8 H10B 2.6018 no . . C8 H10C 3.2863 no . . C9 H1 2.6781 no . . C9 H8A 2.7898 no . . C9 H8B 2.7927 no . . C9 H8C 3.4143 no . . C9 H10A 3.2809 no . . C9 H10B 2.5528 no . . C9 H10C 2.5879 no . . C9 H26C 3.4682 no . . C10 H3 2.2794 no . . C10 H8A 3.2843 no . . C10 H8B 2.5105 no . . C10 H8C 2.6548 no . . C10 H9A 2.5016 no . . C10 H9B 3.2779 no . . C10 H9C 2.6391 no . . C11 H3 2.7155 no . . C11 H5 2.6196 no . . C12 H3 2.4704 no . . C12 H13A 2.7000 no . . C12 H13B 3.3495 no . . C12 H13C 2.6673 no . . C12 H14A 3.3367 no . . C12 H14B 2.6563 no . . C12 H14C 2.6736 no . . C13 H5 2.8735 no . . C13 H12A 2.6882 no . . C13 H12B 2.6774 no . . C13 H12C 3.3503 no . . C13 H14A 2.6861 no . . C13 H14B 2.6860 no . . C13 H14C 3.3511 no . . C14 H5 2.7959 no . . C14 H12A 2.6549 no . . C14 H12B 3.3353 no . . C14 H12C 2.6785 no . . C14 H13A 2.6616 no . . C14 H13B 2.7160 no . . C14 H13C 3.3486 no . . C15 H5 2.5323 no . . C15 H24 3.2880 no . . C16 H17A 3.3870 no . . C16 H17B 2.6647 no . . C16 H17C 2.8193 no . . C16 H18A 2.4977 no . . C16 H18B 3.3029 no . . C16 H18C 2.7729 no . . C16 H24 2.9449 no . . C17 H5 3.0857 no . . C17 H16A 2.6974 no . . C17 H16B 3.3978 no . . C17 H16C 2.7683 no . . C17 H18A 2.8264 no . . C17 H18B 2.6032 no . . C17 H18C 3.3756 no . . C18 H5 2.3235 no . . C18 H16A 2.6200 no . . C18 H16B 2.6193 no . . C18 H16C 3.3277 no . . C18 H17A 2.6805 no . . C18 H17B 2.7389 no . . C18 H17C 3.3877 no . . C19 H9B 2.6982 no . . C19 H16B 3.1226 no . . C19 H16C 2.8064 no . . C19 H21 3.2478 no . . C19 H23 3.2919 no . . C19 H26A 2.9166 no . . C19 H26C 3.1820 no . . C19 H28A 3.1986 no . . C20 H1 3.1342 no . . C20 H9B 3.3725 no . . C20 H24 3.2762 no . . C20 H26A 2.7882 no . . C20 H26B 3.4101 no . . C20 H26C 2.7404 no . . C20 H27A 2.7574 no . . C20 H27B 3.3966 no . . C20 H27C 2.7163 no . . C20 H28A 2.6936 no . . C20 H28B 2.7157 no . . C20 H28C 3.3769 no . . C21 H23 3.2296 no . . C21 H27A 2.9226 no . . C21 H27C 2.5430 no . . C21 H28B 3.1285 no . . C21 H30A 2.7984 no . . C21 H30B 2.7915 no . . C21 H31A 3.4843 no . . C21 H32B 3.5130 no . . C22 H24 3.2609 no . . C22 H30A 2.7377 no . . C22 H30B 2.7344 no . . C22 H30C 3.3680 no . . C22 H31A 2.6737 no . . C22 H31B 2.6751 no . . C22 H31C 3.3295 no . . C22 H32A 2.6690 no . . C22 H32B 2.6723 no . . C22 H32C 3.3276 no . . C23 H16B 3.1241 no . . C23 H21 3.2140 no . . C23 H31A 3.3183 no . . C23 H31B 2.7714 no . . C23 H32A 2.7584 no . . C23 H32B 3.3117 no . . C24 H1 3.2772 no . . C24 H9B 3.2030 no . . C24 H9C 3.5648 no . . C24 H16B 2.5458 no . . C24 H16C 2.9921 no . . C25 H1 3.4057 no . . C25 H21 2.6158 no . . C26 H1 2.7393 no . . C26 H9B 3.2525 no . . C26 H27A 2.6414 no . . C26 H27B 2.6279 no . . C26 H27C 3.3125 no . . C26 H28A 2.7294 no . . C26 H28B 3.3403 no . . C26 H28C 2.6409 no . . C27 H21 2.4114 no . . C27 H26A 3.3128 no . . C27 H26B 2.5884 no . . C27 H26C 2.6765 no . . C27 H28A 3.3131 no . . C27 H28B 2.6156 no . . C27 H28C 2.6390 no . . C28 H21 3.3083 no . . C28 H26A 2.6758 no . . C28 H26B 2.6886 no . . C28 H26C 3.3440 no . . C28 H27A 3.3124 no . . C28 H27B 2.6150 no . . C28 H27C 2.6418 no . . C29 H21 2.6879 no . . C29 H23 2.6855 no . . C30 H21 2.4772 no . . C30 H31A 2.6149 no . . C30 H31B 3.2846 no . . C30 H31C 2.5715 no . . C30 H32A 3.3111 no . . C30 H32B 2.6635 no . . C30 H32C 2.6082 no . . C31 H23 2.9608 no . . C31 H30A 3.2826 no . . C31 H30B 2.6046 no . . C31 H30C 2.5875 no . . C31 H32A 2.6765 no . . C31 H32B 3.3227 no . . C31 H32C 2.6500 no . . C32 H23 2.8786 no . . C32 H30A 2.6509 no . . C32 H30B 3.3100 no . . C32 H30C 2.6251 no . . C32 H31A 3.3232 no . . C32 H31B 2.6724 no . . C32 H31C 2.6531 no . . H1 H8A 1.9019 no . . H1 H8B 3.2744 no . . H1 H8C 3.2503 no . . H1 H9A 3.3190 no . . H1 H9B 1.9763 no . . H1 H9C 3.3169 no . . H1 H24 3.3309 no . . H1 H26A 2.0084 no . . H1 H26B 3.5448 no . . H1 H26C 2.7652 no . . H3 H8C 3.2549 no . . H3 H10A 1.9708 no . . H3 H10B 3.2421 no . . H3 H10C 2.1724 no . . H3 H12A 3.4364 no . . H3 H12B 2.2114 no . . H3 H12C 2.2764 no . . H3 H13C 3.5943 no . . H5 H13B 2.3106 no . . H5 H13C 3.3765 no . . H5 H14A 2.2295 no . . H5 H14C 3.2237 no . . H5 H17A 2.6501 no . . H5 H18A 3.2625 no . . H5 H18B 1.8691 no . . H5 H18C 2.4175 no . . H8A H9A 3.0893 no . . H8A H9B 2.6382 no . . H8A H10A 3.5049 no . . H8A H10B 3.4665 no . . H8A H26A 2.9821 no . . H8A H26C 3.5500 no . . H8B H9A 2.6452 no . . H8B H9B 3.0880 no . . H8B H10A 2.7215 no . . H8B H10B 2.3108 no . . H8B H10C 3.4389 no . . H8C H10A 2.4275 no . . H8C H10B 2.9793 no . . H8C H10C 3.5371 no . . H9A H10A 3.4166 no . . H9A H10B 2.2548 no . . H9A H10C 2.7628 no . . H9A H26C 3.4576 no . . H9B H10B 3.4296 no . . H9B H10C 3.5199 no . . H9B H24 3.2735 no . . H9B H26A 3.0617 no . . H9B H26C 2.6533 no . . H9C H10A 3.5417 no . . H9C H10B 2.9099 no . . H9C H10C 2.4387 no . . H9C H24 3.3568 no . . H10A H12B 3.3907 no . . H10C H12C 3.5938 no . . H12A H13A 2.5191 no . . H12A H13B 3.5895 no . . H12A H13C 2.9484 no . . H12A H14A 3.5506 no . . H12A H14B 2.4525 no . . H12A H14C 2.9420 no . . H12B H13A 2.9807 no . . H12B H13B 3.5656 no . . H12B H13C 2.4724 no . . H12B H14B 3.5489 no . . H12B H14C 3.5731 no . . H12C H13A 3.5939 no . . H12C H13C 3.5641 no . . H12C H14A 3.5767 no . . H12C H14B 2.9514 no . . H12C H14C 2.4963 no . . H13A H14A 2.9299 no . . H13A H14B 2.4742 no . . H13A H14C 3.5630 no . . H13B H14A 2.5326 no . . H13B H14B 3.0105 no . . H13B H18B 3.5928 no . . H13C H14A 3.5917 no . . H13C H14B 3.5655 no . . H14A H18B 3.3162 no . . H14A H18C 3.5565 no . . H16A H17A 3.5523 no . . H16A H17B 2.4427 no . . H16A H17C 3.0806 no . . H16A H18A 2.2882 no . . H16A H18B 3.4354 no . . H16A H18C 3.0898 no . . H16B H17B 3.5610 no . . H16B H18A 2.6875 no . . H16B H18B 3.5631 no . . H16B H18C 2.5793 no . . H16B H23 3.3319 no . . H16B H24 2.3408 no . . H16C H17B 2.9546 no . . H16C H17C 2.6846 no . . H16C H18A 3.4336 no . . H16C H24 2.9661 no . . H17A H18A 3.1042 no . . H17A H18B 2.3807 no . . H17A H18C 3.5182 no . . H17B H18A 2.6810 no . . H17B H18B 2.8618 no . . H17C H18B 3.5140 no . . H18C H24 3.5545 no . . H21 H27A 2.5843 no . . H21 H27B 3.3210 no . . H21 H27C 1.8611 no . . H21 H28B 2.9366 no . . H21 H30A 2.2468 no . . H21 H30B 2.2715 no . . H21 H30C 3.4463 no . . H23 H24 2.3138 no . . H23 H31A 3.4083 no . . H23 H31B 2.4178 no . . H23 H32A 2.3126 no . . H23 H32B 3.2964 no . . H26A H27A 3.5589 no . . H26A H27B 3.5072 no . . H26A H28A 2.5435 no . . H26A H28B 3.5889 no . . H26A H28C 2.8920 no . . H26B H27A 2.8565 no . . H26B H27B 2.3798 no . . H26B H27C 3.4949 no . . H26B H28A 3.0428 no . . H26B H28B 3.5555 no . . H26B H28C 2.4621 no . . H26C H27A 2.4887 no . . H26C H27B 2.9658 no . . H26C H27C 3.5688 no . . H26C H28C 3.5486 no . . H27A H28B 3.5254 no . . H27A H28C 3.5309 no . . H27B H28A 3.5248 no . . H27B H28B 2.8671 no . . H27B H28C 2.4222 no . . H27C H28A 3.5345 no . . H27C H28B 2.4257 no . . H27C H28C 2.9407 no . . H27C H30A 3.4090 no . . H27C H30B 3.5444 no . . H30A H31A 3.5164 no . . H30A H31C 3.4748 no . . H30A H32A 3.5590 no . . H30A H32B 2.4840 no . . H30A H32C 2.8961 no . . H30B H31A 2.4166 no . . H30B H31B 3.5161 no . . H30B H31C 2.8520 no . . H30B H32B 3.5608 no . . H30B H32C 3.5064 no . . H30C H31A 2.8903 no . . H30C H31B 3.4826 no . . H30C H31C 2.3518 no . . H30C H32A 3.5132 no . . H30C H32B 2.9395 no . . H30C H32C 2.3969 no . . H31A H32A 3.5718 no . . H31A H32C 3.5426 no . . H31B H32A 2.5019 no . . H31B H32B 3.5700 no . . H31B H32C 2.9436 no . . H31C H32A 2.9545 no . . H31C H32B 3.5427 no . . H31C H32C 2.4525 no . . S1 H10A 3.1640 no . 2_766 S1 H12B 3.0956 no . 2_766 S1 H30B 2.8979 no . 2_655 C1 H8C 3.0152 no . 2_766 C1 H32C 3.5019 no . 2_665 C2 H8C 3.1604 no . 2_766 C2 H32C 3.1398 no . 2_665 C3 H8A 3.5126 no . 2_766 C3 H8C 3.3705 no . 2_766 C3 H32C 2.8945 no . 2_665 C4 H8A 3.4479 no . 2_766 C4 H8C 3.4772 no . 2_766 C4 H32C 3.0601 no . 2_665 C5 H8B 3.5391 no . 2_766 C5 H8C 3.3412 no . 2_766 C5 H32C 3.3785 no . 2_665 C6 H8C 3.1528 no . 2_766 C8 H9A 3.2592 no . 2_666 C8 H13C 3.2766 no . 2_766 C8 H17A 3.3771 no . 2_766 C8 H17C 3.3666 no . 2_766 C9 H8B 3.2621 no . 2_666 C9 H13B 3.5437 no . 1_455 C9 H17A 2.8436 no . 1_455 C10 H17C 3.4590 no . 2_766 C12 H13A 3.2614 no . 2_876 C12 H31C 3.4755 no . 1_666 C13 H8A 3.3613 no . 2_766 C13 H12A 3.2685 no . 2_876 C13 H14B 3.4511 no . 2_876 C13 H26A 3.5116 no . 2_766 C13 H26B 3.5783 no . 2_766 C14 H13A 3.4772 no . 2_876 C14 H26B 3.2459 no . 1_665 C14 H28C 3.4529 no . 1_665 C14 H30C 3.5872 no . 2_665 C14 H31A 3.4182 no . 2_765 C16 H27B 3.5747 no . 2_655 C16 H27C 3.4194 no . 2_655 C16 H28B 3.3244 no . 2_655 C16 H28C 3.5783 no . 2_655 C17 H8B 3.2357 no . 2_766 C17 H8C 3.4584 no . 2_766 C17 H9A 3.3628 no . 1_655 C17 H9B 3.4216 no . 1_655 C17 H26C 3.1733 no . 1_655 C17 H27A 3.0490 no . 1_655 C18 H18C 3.0761 no . 2_765 C18 H23 3.4986 no . 2_765 C18 H32B 3.1681 no . 1_655 C19 H28B 3.3157 no . 2_655 C20 H17B 3.2156 no . 1_455 C20 H28A 3.5735 no . 2_655 C20 H28B 3.0752 no . 2_655 C21 H17B 3.2943 no . 1_455 C21 H28A 3.1335 no . 2_655 C21 H28B 3.2349 no . 2_655 C22 H28A 3.5471 no . 2_655 C23 H23 3.4656 no . 2_665 C23 H32A 3.1999 no . 2_665 C24 H32A 2.9642 no . 2_665 C25 H17B 3.4472 no . 1_455 C26 H10B 3.4978 no . 2_666 C26 H13C 3.1446 no . 2_766 C26 H14B 3.5153 no . 1_445 C26 H17B 3.5247 no . 1_455 C27 H16A 3.2769 no . 2_655 C27 H17B 3.1531 no . 1_455 C27 H27A 3.5787 no . 2_555 C27 H27C 3.2898 no . 2_555 C27 H30A 3.2125 no . 2_555 C28 H16C 3.5308 no . 2_655 C28 H28A 3.4878 no . 2_655 C28 H28B 2.9952 no . 2_655 C28 H31A 3.2708 no . 2_655 C30 H14C 3.2197 no . 2_665 C30 H27B 3.2868 no . 2_555 C31 H9C 3.5033 no . 2_665 C31 H12A 3.4394 no . 1_444 C31 H13B 3.4712 no . 2_765 C31 H14A 3.2386 no . 2_765 C31 H28C 3.5251 no . 2_655 C32 H9C 3.5191 no . 2_665 C32 H14C 3.5927 no . 2_665 C32 H18A 3.0987 no . 1_455 C32 H24 3.0614 no . 2_665 H1 H13C 3.3528 no . 2_766 H3 H32C 3.2084 no . 2_665 H5 H31B 3.2929 no . 2_765 H8A C3 3.5126 no . 2_766 H8A C4 3.4479 no . 2_766 H8A C13 3.3613 no . 2_766 H8A H8C 3.4921 no . 2_766 H8A H9A 3.5888 no . 2_666 H8A H13B 3.4464 no . 2_766 H8A H13C 2.5633 no . 2_766 H8B C5 3.5391 no . 2_766 H8B C9 3.2621 no . 2_666 H8B C17 3.2357 no . 2_766 H8B H9A 2.2961 no . 2_666 H8B H9B 3.5884 no . 2_666 H8B H10B 3.3453 no . 2_666 H8B H13B 3.3326 no . 2_766 H8B H13C 3.1774 no . 2_766 H8B H17A 2.6415 no . 2_766 H8B H17C 2.9620 no . 2_766 H8C C1 3.0152 no . 2_766 H8C C2 3.1604 no . 2_766 H8C C3 3.3705 no . 2_766 H8C C4 3.4772 no . 2_766 H8C C5 3.3412 no . 2_766 H8C C6 3.1528 no . 2_766 H8C C17 3.4584 no . 2_766 H8C H8A 3.4921 no . 2_766 H8C H8C 3.0216 no . 2_766 H8C H17A 3.2469 no . 2_766 H8C H17C 2.9153 no . 2_766 H9A C8 3.2592 no . 2_666 H9A C17 3.3628 no . 1_455 H9A H8A 3.5888 no . 2_666 H9A H8B 2.2961 no . 2_666 H9A H9A 3.3687 no . 2_666 H9A H10B 3.2443 no . 2_666 H9A H13B 3.0613 no . 1_455 H9A H17A 2.4456 no . 1_455 H9B C17 3.4216 no . 1_455 H9B H8B 3.5884 no . 2_666 H9B H17A 2.7157 no . 1_455 H9B H17B 3.3065 no . 1_455 H9C C31 3.5033 no . 2_665 H9C C32 3.5191 no . 2_665 H9C H13B 3.1467 no . 1_455 H9C H17A 2.9008 no . 1_455 H9C H18B 3.4420 no . 1_455 H9C H31B 2.9803 no . 2_665 H9C H31C 3.1964 no . 2_665 H9C H32A 3.0066 no . 2_665 H9C H32C 3.2060 no . 2_665 H10A S1 3.1640 no . 2_766 H10A H17C 2.8652 no . 2_766 H10B C26 3.4978 no . 2_666 H10B H8B 3.3453 no . 2_666 H10B H9A 3.2443 no . 2_666 H10B H13B 3.2495 no . 1_455 H10B H13C 3.3023 no . 1_455 H10B H17A 3.5739 no . 2_766 H10B H17C 3.2331 no . 2_766 H10B H26B 3.4365 no . 2_666 H10B H26C 2.8184 no . 2_666 H10C H13A 3.4673 no . 1_455 H10C H13B 3.1543 no . 1_455 H10C H31C 2.8734 no . 2_665 H10C H32C 3.4958 no . 2_665 H12A C13 3.2685 no . 2_876 H12A C31 3.4394 no . 1_666 H12A H13A 2.3348 no . 2_876 H12A H13B 3.5228 no . 2_876 H12A H14B 3.0289 no . 2_876 H12A H31A 3.1048 no . 1_666 H12A H31C 2.8779 no . 1_666 H12B S1 3.0956 no . 2_766 H12B H26A 3.4966 no . 2_766 H12B H30B 3.4300 no . 1_666 H12B H31A 3.3477 no . 1_666 H12B H31C 3.4820 no . 1_666 H12C H30C 3.0884 no . 2_665 H12C H31C 3.5405 no . 1_666 H13A C12 3.2614 no . 2_876 H13A C14 3.4772 no . 2_876 H13A H10C 3.4673 no . 1_655 H13A H12A 2.3348 no . 2_876 H13A H13A 3.1018 no . 2_876 H13A H14B 2.6251 no . 2_876 H13A H26B 3.2659 no . 2_766 H13A H31C 3.3828 no . 2_765 H13B C9 3.5437 no . 1_655 H13B C31 3.4712 no . 2_765 H13B H8A 3.4464 no . 2_766 H13B H8B 3.3326 no . 2_766 H13B H9A 3.0613 no . 1_655 H13B H9C 3.1467 no . 1_655 H13B H10B 3.2495 no . 1_655 H13B H10C 3.1543 no . 1_655 H13B H12A 3.5228 no . 2_876 H13B H31B 3.0528 no . 2_765 H13B H31C 3.1854 no . 2_765 H13C C8 3.2766 no . 2_766 H13C C26 3.1446 no . 2_766 H13C H1 3.3528 no . 2_766 H13C H8A 2.5633 no . 2_766 H13C H8B 3.1774 no . 2_766 H13C H10B 3.3023 no . 1_655 H13C H14B 3.5047 no . 2_876 H13C H26A 2.6227 no . 2_766 H13C H26B 2.9851 no . 2_766 H13C H26C 3.3448 no . 2_766 H14A C31 3.2386 no . 2_765 H14A H28C 3.1120 no . 1_665 H14A H31A 2.8495 no . 2_765 H14A H31B 2.8219 no . 2_765 H14A H31C 3.5990 no . 2_765 H14B C13 3.4511 no . 2_876 H14B C26 3.5153 no . 1_665 H14B H12A 3.0289 no . 2_876 H14B H13A 2.6251 no . 2_876 H14B H13C 3.5047 no . 2_876 H14B H26B 2.6100 no . 1_665 H14B H28C 3.1866 no . 1_665 H14B H31A 3.0867 no . 2_765 H14C C30 3.2197 no . 2_665 H14C C32 3.5927 no . 2_665 H14C H26B 3.0852 no . 1_665 H14C H27B 3.2787 no . 1_665 H14C H28C 3.5003 no . 1_665 H14C H30A 2.9463 no . 2_665 H14C H30C 2.6361 no . 2_665 H14C H32B 3.3813 no . 2_665 H14C H32C 3.0447 no . 2_665 H16A C27 3.2769 no . 2_655 H16A H27A 3.3200 no . 1_655 H16A H27B 2.7995 no . 2_655 H16A H27C 2.8698 no . 2_655 H16A H28B 3.3242 no . 2_655 H16A H28C 3.3533 no . 2_655 H16A H30A 3.3157 no . 1_655 H16A H32B 3.2551 no . 1_655 H16B H18C 3.0881 no . 2_765 H16B H28B 3.3501 no . 2_655 H16B H28C 3.3304 no . 2_655 H16C C28 3.5308 no . 2_655 H16C H27C 3.0744 no . 2_655 H16C H28B 2.7774 no . 2_655 H16C H28C 3.4593 no . 2_655 H17A C8 3.3771 no . 2_766 H17A C9 2.8436 no . 1_655 H17A H8B 2.6415 no . 2_766 H17A H8C 3.2469 no . 2_766 H17A H9A 2.4456 no . 1_655 H17A H9B 2.7157 no . 1_655 H17A H9C 2.9008 no . 1_655 H17A H10B 3.5739 no . 2_766 H17A H26C 3.1614 no . 1_655 H17B C20 3.2156 no . 1_655 H17B C21 3.2943 no . 1_655 H17B C25 3.4472 no . 1_655 H17B C26 3.5247 no . 1_655 H17B C27 3.1531 no . 1_655 H17B H9B 3.3065 no . 1_655 H17B H21 3.4376 no . 1_655 H17B H26C 2.7819 no . 1_655 H17B H27A 2.2922 no . 1_655 H17C C8 3.3666 no . 2_766 H17C C10 3.4590 no . 2_766 H17C H8B 2.9620 no . 2_766 H17C H8C 2.9153 no . 2_766 H17C H10A 2.8652 no . 2_766 H17C H10B 3.2331 no . 2_766 H17C H26C 3.0498 no . 1_655 H17C H27A 2.9748 no . 1_655 H18A C32 3.0987 no . 1_655 H18A H18C 2.9940 no . 2_765 H18A H23 3.3097 no . 2_765 H18A H32A 3.2476 no . 1_655 H18A H32B 2.2132 no . 1_655 H18B H9C 3.4420 no . 1_655 H18B H23 2.9773 no . 2_765 H18B H31B 3.0036 no . 2_765 H18C C18 3.0761 no . 2_765 H18C H16B 3.0881 no . 2_765 H18C H18A 2.9940 no . 2_765 H18C H18C 2.3327 no . 2_765 H18C H32B 3.4802 no . 1_655 H18C H32B 3.4905 no . 2_665 H21 H17B 3.4376 no . 1_455 H21 H27B 3.5581 no . 2_555 H21 H28A 3.0640 no . 2_655 H21 H28B 3.5419 no . 2_655 H23 C18 3.4986 no . 2_765 H23 C23 3.4656 no . 2_665 H23 H18A 3.3097 no . 2_765 H23 H18B 2.9773 no . 2_765 H23 H23 2.9291 no . 2_665 H23 H32A 2.8579 no . 2_665 H23 H32B 3.5737 no . 2_665 H24 C32 3.0614 no . 2_665 H24 H32A 2.3978 no . 2_665 H24 H32B 3.1570 no . 2_665 H24 H32C 3.1787 no . 2_665 H26A C13 3.5116 no . 2_766 H26A H12B 3.4966 no . 2_766 H26A H13C 2.6227 no . 2_766 H26B C13 3.5783 no . 2_766 H26B C14 3.2459 no . 1_445 H26B H10B 3.4365 no . 2_666 H26B H13A 3.2659 no . 2_766 H26B H13C 2.9851 no . 2_766 H26B H14B 2.6100 no . 1_445 H26B H14C 3.0852 no . 1_445 H26C C17 3.1733 no . 1_455 H26C H10B 2.8184 no . 2_666 H26C H13C 3.3448 no . 2_766 H26C H17A 3.1614 no . 1_455 H26C H17B 2.7819 no . 1_455 H26C H17C 3.0498 no . 1_455 H27A C17 3.0490 no . 1_455 H27A C27 3.5787 no . 2_555 H27A H16A 3.3200 no . 1_455 H27A H17B 2.2922 no . 1_455 H27A H17C 2.9748 no . 1_455 H27A H27C 2.9055 no . 2_555 H27A H30A 3.2689 no . 2_555 H27B C16 3.5747 no . 2_655 H27B C30 3.2868 no . 2_555 H27B H14C 3.2787 no . 1_445 H27B H16A 2.7995 no . 2_655 H27B H21 3.5581 no . 2_555 H27B H27C 3.4403 no . 2_555 H27B H30A 2.4100 no . 2_555 H27B H30B 3.5520 no . 2_555 H27B H30C 3.5447 no . 2_555 H27C C16 3.4194 no . 2_655 H27C C27 3.2898 no . 2_555 H27C H16A 2.8698 no . 2_655 H27C H16C 3.0744 no . 2_655 H27C H27A 2.9055 no . 2_555 H27C H27B 3.4403 no . 2_555 H27C H27C 3.0031 no . 2_555 H27C H30A 3.5877 no . 2_555 H28A C20 3.5735 no . 2_655 H28A C21 3.1335 no . 2_655 H28A C22 3.5471 no . 2_655 H28A C28 3.4878 no . 2_655 H28A H21 3.0640 no . 2_655 H28A H28A 3.5888 no . 2_655 H28A H28B 2.6692 no . 2_655 H28A H30B 3.0291 no . 2_655 H28A H31A 2.9960 no . 2_655 H28B C16 3.3244 no . 2_655 H28B C19 3.3157 no . 2_655 H28B C20 3.0752 no . 2_655 H28B C21 3.2349 no . 2_655 H28B C28 2.9952 no . 2_655 H28B H16A 3.3242 no . 2_655 H28B H16B 3.3501 no . 2_655 H28B H16C 2.7774 no . 2_655 H28B H21 3.5419 no . 2_655 H28B H28A 2.6692 no . 2_655 H28B H28B 2.5480 no . 2_655 H28C C14 3.4529 no . 1_445 H28C C16 3.5783 no . 2_655 H28C C31 3.5251 no . 2_655 H28C H14A 3.1120 no . 1_445 H28C H14B 3.1866 no . 1_445 H28C H14C 3.5003 no . 1_445 H28C H16A 3.3533 no . 2_655 H28C H16B 3.3304 no . 2_655 H28C H16C 3.4593 no . 2_655 H28C H31A 2.6707 no . 2_655 H30A C27 3.2125 no . 2_555 H30A H14C 2.9463 no . 2_665 H30A H16A 3.3157 no . 1_455 H30A H27A 3.2689 no . 2_555 H30A H27B 2.4100 no . 2_555 H30A H27C 3.5877 no . 2_555 H30B S1 2.8979 no . 2_655 H30B H12B 3.4300 no . 1_444 H30B H27B 3.5520 no . 2_555 H30B H28A 3.0291 no . 2_655 H30C C14 3.5872 no . 2_665 H30C H12C 3.0884 no . 2_665 H30C H14C 2.6361 no . 2_665 H30C H27B 3.5447 no . 2_555 H31A C14 3.4182 no . 2_765 H31A C28 3.2708 no . 2_655 H31A H12A 3.1048 no . 1_444 H31A H12B 3.3477 no . 1_444 H31A H14A 2.8495 no . 2_765 H31A H14B 3.0867 no . 2_765 H31A H28A 2.9960 no . 2_655 H31A H28C 2.6707 no . 2_655 H31B H5 3.2929 no . 2_765 H31B H9C 2.9803 no . 2_665 H31B H13B 3.0528 no . 2_765 H31B H14A 2.8219 no . 2_765 H31B H18B 3.0036 no . 2_765 H31C C12 3.4755 no . 1_444 H31C H9C 3.1964 no . 2_665 H31C H10C 2.8734 no . 2_665 H31C H12A 2.8779 no . 1_444 H31C H12B 3.4820 no . 1_444 H31C H12C 3.5405 no . 1_444 H31C H13A 3.3828 no . 2_765 H31C H13B 3.1854 no . 2_765 H31C H14A 3.5990 no . 2_765 H32A C23 3.1999 no . 2_665 H32A C24 2.9642 no . 2_665 H32A H9C 3.0066 no . 2_665 H32A H18A 3.2476 no . 1_455 H32A H23 2.8579 no . 2_665 H32A H24 2.3978 no . 2_665 H32B C18 3.1681 no . 1_455 H32B H14C 3.3813 no . 2_665 H32B H16A 3.2551 no . 1_455 H32B H18A 2.2132 no . 1_455 H32B H18C 3.4802 no . 1_455 H32B H18C 3.4905 no . 2_665 H32B H23 3.5737 no . 2_665 H32B H24 3.1570 no . 2_665 H32C C1 3.5019 no . 2_665 H32C C2 3.1398 no . 2_665 H32C C3 2.8945 no . 2_665 H32C C4 3.0601 no . 2_665 H32C C5 3.3785 no . 2_665 H32C H3 3.2084 no . 2_665 H32C H9C 3.2060 no . 2_665 H32C H10C 3.4958 no . 2_665 H32C H14C 3.0447 no . 2_665 H32C H24 3.1787 no . 2_665 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================