# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name D.R.Levine 'A.Caruso Junior' M.A.Siegler J.D.Tovar _publ_contact_author_name 'John D. Tovar' _publ_contact_author_email tovar@jhu.edu data_x0871a _database_code_depnum_ccdc_archive 'CCDC 875568' #TrackingRef '- x0871a_final_revised_MAS.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H72 B2, 0.25(C4 H8 O)' _chemical_formula_sum 'C59 H74 B2 O0.25' _chemical_formula_weight 808.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.6095(2) _cell_length_b 19.4173(4) _cell_length_c 19.7515(4) _cell_angle_alpha 109.1855(18) _cell_angle_beta 95.4448(15) _cell_angle_gamma 96.2210(15) _cell_volume 4853.03(16) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 16028 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 25.13 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.107 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.977 _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Goniometer KM4/Xcalibur, detector: Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.989 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51627 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.0497 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17073 _reflns_number_gt 12870 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.10 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL v6.10 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.6923P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17073 _refine_ls_number_parameters 1148 _refine_ls_number_restraints 114 _refine_ls_R_factor_all 0.0693 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1485 _refine_ls_wR_factor_gt 0.1404 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.89383(12) 0.16090(9) 0.15120(9) 0.0233(4) Uani 1 1 d . . . H1A H 0.8396 0.1849 0.1416 0.028 Uiso 1 1 calc R . . C2A C 0.95770(12) 0.14269(9) 0.09812(9) 0.0238(4) Uani 1 1 d . . . C3A C 0.99664(13) 0.14946(9) -0.03718(10) 0.0290(4) Uani 1 1 d . . . C4A C 0.96458(15) 0.17751(11) -0.09169(11) 0.0378(5) Uani 1 1 d . . . H4A H 0.9216 0.2139 -0.0805 0.045 Uiso 1 1 calc R . . C5A C 0.99220(17) 0.15496(12) -0.16072(12) 0.0459(5) Uani 1 1 d . . . H5A H 0.9671 0.1748 -0.1958 0.055 Uiso 1 1 calc R . . C6A C 1.05612(17) 0.10379(12) -0.17756(12) 0.0466(5) Uani 1 1 d . . . H6A H 1.0746 0.0868 -0.2248 0.056 Uiso 1 1 calc R . . C7A C 1.09324(15) 0.07731(11) -0.12519(11) 0.0399(5) Uani 1 1 d . . . H7A H 1.1394 0.0432 -0.1368 0.048 Uiso 1 1 calc R . . C8A C 1.06559(13) 0.09872(10) -0.05520(10) 0.0311(4) Uani 1 1 d . . . C9A C 1.11435(13) 0.06796(10) -0.00586(11) 0.0333(4) Uani 1 1 d . . . H9A H 1.1647 0.0401 -0.0252 0.040 Uiso 1 1 calc R . . C10A C 1.10302(13) 0.07070(10) 0.06152(11) 0.0316(4) Uani 1 1 d . . . H10A H 1.1506 0.0478 0.0815 0.038 Uiso 1 1 calc R . . C11A C 1.03328(12) 0.10135(9) 0.11060(10) 0.0270(4) Uani 1 1 d . . . C12A C 1.04479(13) 0.08928(9) 0.17617(10) 0.0295(4) Uani 1 1 d . . . H12A H 1.0970 0.0631 0.1846 0.035 Uiso 1 1 calc R . . C13A C 0.98531(13) 0.11277(9) 0.23052(10) 0.0271(4) Uani 1 1 d . . . C14A C 1.01614(13) 0.09870(10) 0.29647(11) 0.0336(4) Uani 1 1 d . . . H14A H 1.0652 0.0668 0.2917 0.040 Uiso 1 1 calc R . . C15A C 0.98900(14) 0.12184(11) 0.36266(11) 0.0349(5) Uani 1 1 d . . . H15A H 1.0270 0.1068 0.3967 0.042 Uiso 1 1 calc R . . C16A C 0.91308(13) 0.16542(10) 0.39319(10) 0.0295(4) Uani 1 1 d . . . C17A C 0.91852(14) 0.18723(11) 0.46851(10) 0.0361(5) Uani 1 1 d . . . H17A H 0.9719 0.1754 0.4952 0.043 Uiso 1 1 calc R . . C18A C 0.84925(15) 0.22526(11) 0.50524(10) 0.0382(5) Uani 1 1 d . . . H18A H 0.8561 0.2408 0.5566 0.046 Uiso 1 1 calc R . . C19A C 0.76946(15) 0.24064(10) 0.46657(10) 0.0358(5) Uani 1 1 d . . . H19A H 0.7197 0.2655 0.4909 0.043 Uiso 1 1 calc R . . C20A C 0.76292(14) 0.21948(10) 0.39217(9) 0.0298(4) Uani 1 1 d . . . H20A H 0.7070 0.2296 0.3664 0.036 Uiso 1 1 calc R . . C21A C 0.83445(12) 0.18380(9) 0.35250(9) 0.0261(4) Uani 1 1 d . . . C22A C 0.90194(12) 0.14727(9) 0.21698(9) 0.0228(4) Uani 1 1 d . . . C23A C 0.89267(12) 0.24448(9) 0.04360(9) 0.0225(4) Uani 1 1 d . . . C24A C 0.94748(12) 0.31746(9) 0.07174(9) 0.0229(4) Uani 1 1 d . . . C25A C 0.90138(12) 0.37639(9) 0.06725(10) 0.0267(4) Uani 1 1 d . . . H25A H 0.9400 0.4241 0.0841 0.032 Uiso 1 1 calc R . . C26A C 0.80183(12) 0.36936(10) 0.03940(10) 0.0270(4) Uani 1 1 d . . . C27A C 0.74904(12) 0.29935(10) 0.01399(9) 0.0267(4) Uani 1 1 d . . . H27A H 0.6804 0.2931 -0.0046 0.032 Uiso 1 1 calc R . . C28A C 0.79139(12) 0.23676(9) 0.01418(9) 0.0240(4) Uani 1 1 d . . . C29A C 1.06021(12) 0.33851(9) 0.10319(10) 0.0261(4) Uani 1 1 d . . . C30A C 1.10702(12) 0.28083(10) 0.12682(11) 0.0308(4) Uani 1 1 d . . . H30A H 1.0697 0.2687 0.1625 0.046 Uiso 1 1 calc R . . H30B H 1.1765 0.3004 0.1485 0.046 Uiso 1 1 calc R . . H30C H 1.1050 0.2363 0.0847 0.046 Uiso 1 1 calc R . . C31A C 1.11761(14) 0.35314(12) 0.04530(12) 0.0400(5) Uani 1 1 d . . . H31A H 1.1087 0.3082 0.0026 0.060 Uiso 1 1 calc R . . H31B H 1.1887 0.3678 0.0644 0.060 Uiso 1 1 calc R . . H31C H 1.0923 0.3928 0.0317 0.060 Uiso 1 1 calc R . . C32A C 1.07511(14) 0.40865(10) 0.17079(11) 0.0351(5) Uani 1 1 d . . . H32A H 1.0630 0.4510 0.1563 0.053 Uiso 1 1 calc R . . H32B H 1.1436 0.4171 0.1954 0.053 Uiso 1 1 calc R . . H32C H 1.0282 0.4025 0.2038 0.053 Uiso 1 1 calc R . . C33A C 0.75668(14) 0.43816(11) 0.03867(11) 0.0351(5) Uani 1 1 d . . . C34A C 0.81192(18) 0.47454(14) -0.00731(15) 0.0602(7) Uani 1 1 d . . . H34A H 0.7822 0.5180 -0.0085 0.090 Uiso 1 1 calc R . . H34B H 0.8068 0.4394 -0.0567 0.090 Uiso 1 1 calc R . . H34C H 0.8824 0.4896 0.0137 0.090 Uiso 1 1 calc R . . C35A C 0.64632(15) 0.41887(12) 0.00717(12) 0.0441(5) Uani 1 1 d . . . H35A H 0.6101 0.3938 0.0351 0.066 Uiso 1 1 calc R . . H35B H 0.6391 0.3863 -0.0434 0.066 Uiso 1 1 calc R . . H35C H 0.6190 0.4641 0.0096 0.066 Uiso 1 1 calc R . . C36A C 0.76550(17) 0.49253(11) 0.11602(12) 0.0465(5) Uani 1 1 d . . . H36A H 0.7282 0.4695 0.1451 0.070 Uiso 1 1 calc R . . H36B H 0.7380 0.5369 0.1152 0.070 Uiso 1 1 calc R . . H36C H 0.8359 0.5060 0.1373 0.070 Uiso 1 1 calc R . . C37A C 0.71913(13) 0.16307(10) -0.02258(10) 0.0289(4) Uani 1 1 d . . . C38A C 0.76151(14) 0.09239(10) -0.02687(10) 0.0349(4) Uani 1 1 d . . . H38A H 0.7829 0.0930 0.0221 0.052 Uiso 1 1 calc R . . H38B H 0.8188 0.0891 -0.0537 0.052 Uiso 1 1 calc R . . H38C H 0.7100 0.0497 -0.0518 0.052 Uiso 1 1 calc R . . C39A C 0.68411(15) 0.15645(12) -0.10116(10) 0.0412(5) Uani 1 1 d . . . H39A H 0.7418 0.1554 -0.1274 0.062 Uiso 1 1 calc R . . H39B H 0.6512 0.1989 -0.1013 0.062 Uiso 1 1 calc R . . H39C H 0.6370 0.1109 -0.1248 0.062 Uiso 1 1 calc R . . C40A C 0.62945(14) 0.16413(11) 0.01897(11) 0.0371(5) Uani 1 1 d . . . H40A H 0.5816 0.1192 -0.0055 0.056 Uiso 1 1 calc R . . H40B H 0.5973 0.2073 0.0206 0.056 Uiso 1 1 calc R . . H40C H 0.6521 0.1666 0.0684 0.056 Uiso 1 1 calc R . . C41A C 0.71510(12) 0.18325(9) 0.23568(8) 0.0213(4) Uani 1 1 d . . . C42A C 0.63480(12) 0.12293(9) 0.20592(9) 0.0227(4) Uani 1 1 d . . . C43A C 0.54187(12) 0.13587(9) 0.18140(9) 0.0253(4) Uani 1 1 d . . . H43A H 0.4900 0.0950 0.1615 0.030 Uiso 1 1 calc R . . C44A C 0.52020(12) 0.20482(10) 0.18419(9) 0.0258(4) Uani 1 1 d . . . C45A C 0.59766(12) 0.26265(10) 0.21421(9) 0.0256(4) Uani 1 1 d . . . H45A H 0.5848 0.3109 0.2183 0.031 Uiso 1 1 calc R . . C46A C 0.69404(12) 0.25417(9) 0.23896(9) 0.0228(4) Uani 1 1 d . . . C47A C 0.64512(12) 0.04103(9) 0.19278(9) 0.0256(4) Uani 1 1 d . . . C48A C 0.72214(14) 0.02866(10) 0.24721(10) 0.0316(4) Uani 1 1 d . . . H48A H 0.7213 -0.0244 0.2367 0.047 Uiso 1 1 calc R . . H48B H 0.7060 0.0512 0.2962 0.047 Uiso 1 1 calc R . . H48C H 0.7886 0.0512 0.2437 0.047 Uiso 1 1 calc R . . C49A C 0.54696(14) -0.00402(10) 0.19585(12) 0.0397(5) Uani 1 1 d . . . H49A H 0.4975 -0.0070 0.1551 0.059 Uiso 1 1 calc R . . H49B H 0.5221 0.0200 0.2415 0.059 Uiso 1 1 calc R . . H49C H 0.5585 -0.0538 0.1929 0.059 Uiso 1 1 calc R . . C50A C 0.67291(15) 0.00884(11) 0.11620(10) 0.0372(5) Uani 1 1 d . . . H50A H 0.7361 0.0363 0.1130 0.056 Uiso 1 1 calc R . . H50B H 0.6202 0.0128 0.0809 0.056 Uiso 1 1 calc R . . H50C H 0.6802 -0.0431 0.1059 0.056 Uiso 1 1 calc R . . C51A C 0.41573(13) 0.21512(11) 0.15581(10) 0.0323(4) Uani 1 1 d . . . C52A C 0.38138(15) 0.15886(15) 0.07881(12) 0.0530(6) Uani 1 1 d . . . H52A H 0.3150 0.1661 0.0609 0.080 Uiso 1 1 calc R . . H52B H 0.3785 0.1087 0.0802 0.080 Uiso 1 1 calc R . . H52C H 0.4288 0.1661 0.0465 0.080 Uiso 1 1 calc R . . C53A C 0.34025(14) 0.20075(13) 0.20390(12) 0.0425(5) Uani 1 1 d . . . H53A H 0.3598 0.2356 0.2534 0.064 Uiso 1 1 calc R . . H53B H 0.3387 0.1502 0.2041 0.064 Uiso 1 1 calc R . . H53C H 0.2739 0.2072 0.1851 0.064 Uiso 1 1 calc R . . C54A C 0.41363(16) 0.29112(14) 0.15149(17) 0.0673(8) Uani 1 1 d . . . H54A H 0.4650 0.3014 0.1232 0.101 Uiso 1 1 calc R . . H54B H 0.4266 0.3278 0.2004 0.101 Uiso 1 1 calc R . . H54C H 0.3479 0.2935 0.1281 0.101 Uiso 1 1 calc R . . C55A C 0.76747(13) 0.32785(9) 0.26971(10) 0.0262(4) Uani 1 1 d . . . C56A C 0.87720(13) 0.32194(10) 0.28899(10) 0.0317(4) Uani 1 1 d . . . H56A H 0.9022 0.2916 0.2457 0.047 Uiso 1 1 calc R . . H56B H 0.8831 0.2991 0.3264 0.047 Uiso 1 1 calc R . . H56C H 0.9165 0.3713 0.3072 0.047 Uiso 1 1 calc R . . C57A C 0.73173(15) 0.37841(11) 0.33729(11) 0.0401(5) Uani 1 1 d . . . H57A H 0.7734 0.4268 0.3540 0.060 Uiso 1 1 calc R . . H57B H 0.7368 0.3567 0.3756 0.060 Uiso 1 1 calc R . . H57C H 0.6621 0.3840 0.3255 0.060 Uiso 1 1 calc R . . C58A C 0.76687(14) 0.36589(11) 0.21284(11) 0.0377(5) Uani 1 1 d . . . H58A H 0.7854 0.3329 0.1681 0.056 Uiso 1 1 calc R . . H58B H 0.8149 0.4114 0.2311 0.056 Uiso 1 1 calc R . . H58C H 0.6999 0.3776 0.2030 0.056 Uiso 1 1 calc R . . B1A B 0.95014(14) 0.17561(11) 0.03546(11) 0.0254(4) Uani 1 1 d . . . B2A B 0.82062(14) 0.17008(10) 0.26856(11) 0.0242(4) Uani 1 1 d . . . C1B C 0.53643(12) 0.33542(9) 0.58530(9) 0.0225(4) Uani 1 1 d . . . H1B H 0.4958 0.3058 0.6048 0.027 Uiso 1 1 calc R . . C2B C 0.49351(12) 0.34639(9) 0.52253(9) 0.0218(4) Uani 1 1 d . . . C3B C 0.31568(13) 0.31899(9) 0.42552(9) 0.0238(4) Uani 1 1 d . . . C4B C 0.21805(13) 0.27968(10) 0.40648(9) 0.0284(4) Uani 1 1 d . . . H4B H 0.2014 0.2428 0.4270 0.034 Uiso 1 1 calc R . . C5B C 0.14540(14) 0.29158(10) 0.35980(10) 0.0328(4) Uani 1 1 d . . . H5B H 0.0805 0.2638 0.3491 0.039 Uiso 1 1 calc R . . C6B C 0.16817(14) 0.34453(10) 0.32864(10) 0.0346(4) Uani 1 1 d . . . H6B H 0.1184 0.3547 0.2977 0.041 Uiso 1 1 calc R . . C7B C 0.26353(14) 0.38217(10) 0.34290(10) 0.0311(4) Uani 1 1 d . . . H7B H 0.2794 0.4170 0.3198 0.037 Uiso 1 1 calc R . . C8B C 0.33865(13) 0.37079(9) 0.39065(9) 0.0250(4) Uani 1 1 d . . . C9B C 0.43609(13) 0.41267(9) 0.39714(9) 0.0274(4) Uani 1 1 d . . . H9B H 0.4389 0.4395 0.3648 0.033 Uiso 1 1 calc R . . C10B C 0.52297(13) 0.42149(9) 0.43912(9) 0.0275(4) Uani 1 1 d . . . H10B H 0.5755 0.4511 0.4285 0.033 Uiso 1 1 calc R . . C11B C 0.55347(13) 0.39511(9) 0.49755(9) 0.0236(4) Uani 1 1 d . . . C12B C 0.65120(13) 0.42185(9) 0.53159(9) 0.0256(4) Uani 1 1 d . . . H12B H 0.6913 0.4527 0.5130 0.031 Uiso 1 1 calc R . . C13B C 0.69435(12) 0.40668(9) 0.59089(9) 0.0245(4) Uani 1 1 d . . . C14B C 0.79940(13) 0.43716(10) 0.61513(10) 0.0315(4) Uani 1 1 d . . . H14B H 0.8241 0.4695 0.5915 0.038 Uiso 1 1 calc R . . C15B C 0.86825(13) 0.42885(10) 0.66389(10) 0.0338(4) Uani 1 1 d . . . H15B H 0.9328 0.4538 0.6652 0.041 Uiso 1 1 calc R . . C16B C 0.86489(13) 0.38984(10) 0.71500(10) 0.0306(4) Uani 1 1 d . . . C17B C 0.95818(14) 0.38967(11) 0.75276(11) 0.0393(5) Uani 1 1 d . . . H17B H 1.0170 0.4112 0.7407 0.047 Uiso 1 1 calc R . . C18B C 0.96664(15) 0.35943(12) 0.80627(12) 0.0460(6) Uani 1 1 d . . . H18B H 1.0305 0.3590 0.8300 0.055 Uiso 1 1 calc R . . C19B C 0.88139(16) 0.32961(12) 0.82530(12) 0.0446(5) Uani 1 1 d . . . H19B H 0.8860 0.3095 0.8631 0.054 Uiso 1 1 calc R . . C20B C 0.78940(14) 0.32910(10) 0.78901(10) 0.0359(5) Uani 1 1 d . . . H20B H 0.7316 0.3087 0.8032 0.043 Uiso 1 1 calc R . . C21B C 0.77681(13) 0.35731(9) 0.73203(9) 0.0281(4) Uani 1 1 d . A . C22B C 0.63429(12) 0.36439(9) 0.62211(9) 0.0233(4) Uani 1 1 d . A . C23B C 0.34310(12) 0.23436(9) 0.50600(9) 0.0231(4) Uani 1 1 d . . . C24B C 0.36000(12) 0.16190(9) 0.46526(9) 0.0256(4) Uani 1 1 d . . . C25B C 0.31294(13) 0.10176(10) 0.47943(10) 0.0313(4) Uani 1 1 d . . . H25B H 0.3235 0.0539 0.4509 0.038 Uiso 1 1 calc R . . C26B C 0.25200(13) 0.10737(10) 0.53224(10) 0.0321(4) Uani 1 1 d . . . C27B C 0.23616(13) 0.17743(11) 0.57107(10) 0.0317(4) Uani 1 1 d . . . H27B H 0.1945 0.1831 0.6079 0.038 Uiso 1 1 calc R . . C28B C 0.27829(12) 0.24095(10) 0.55908(9) 0.0256(4) Uani 1 1 d . . . C29B C 0.42154(13) 0.14035(10) 0.40129(10) 0.0293(4) Uani 1 1 d . . . C30B C 0.48337(14) 0.20340(10) 0.38735(10) 0.0315(4) Uani 1 1 d . . . H30D H 0.5334 0.2299 0.4297 0.047 Uiso 1 1 calc R . . H30E H 0.4395 0.2373 0.3786 0.047 Uiso 1 1 calc R . . H30F H 0.5169 0.1835 0.3449 0.047 Uiso 1 1 calc R . . C31B C 0.49721(16) 0.09073(11) 0.41390(11) 0.0407(5) Uani 1 1 d . . . H31D H 0.5410 0.1166 0.4597 0.061 Uiso 1 1 calc R . . H31E H 0.5374 0.0790 0.3741 0.061 Uiso 1 1 calc R . . H31F H 0.4613 0.0450 0.4159 0.061 Uiso 1 1 calc R . . C32B C 0.34823(15) 0.09779(11) 0.33199(10) 0.0377(5) Uani 1 1 d . . . H32D H 0.3854 0.0826 0.2907 0.057 Uiso 1 1 calc R . . H32E H 0.3008 0.1297 0.3236 0.057 Uiso 1 1 calc R . . H32F H 0.3118 0.0541 0.3376 0.057 Uiso 1 1 calc R . . C33B C 0.20301(15) 0.03729(11) 0.54313(12) 0.0424(5) Uani 1 1 d . . . C34B C 0.28155(16) -0.01098(11) 0.55315(13) 0.0467(6) Uani 1 1 d . . . H34D H 0.3203 -0.0211 0.5125 0.070 Uiso 1 1 calc R . . H34E H 0.2481 -0.0576 0.5548 0.070 Uiso 1 1 calc R . . H34F H 0.3263 0.0149 0.5985 0.070 Uiso 1 1 calc R . . C35B C 0.12978(18) -0.00782(13) 0.47416(14) 0.0628(7) Uani 1 1 d . . . H35D H 0.0795 0.0221 0.4658 0.094 Uiso 1 1 calc R . . H35E H 0.0968 -0.0524 0.4803 0.094 Uiso 1 1 calc R . . H35F H 0.1666 -0.0218 0.4326 0.094 Uiso 1 1 calc R . . C36B C 0.14693(18) 0.05447(14) 0.60753(14) 0.0588(7) Uani 1 1 d . . . H36D H 0.1934 0.0820 0.6516 0.088 Uiso 1 1 calc R . . H36E H 0.1156 0.0084 0.6115 0.088 Uiso 1 1 calc R . . H36F H 0.0954 0.0842 0.6013 0.088 Uiso 1 1 calc R . . C37B C 0.24493(13) 0.31337(10) 0.60709(10) 0.0305(4) Uani 1 1 d . . . C38B C 0.27656(16) 0.32351(13) 0.68673(11) 0.0457(5) Uani 1 1 d . . . H38D H 0.3492 0.3263 0.6958 0.068 Uiso 1 1 calc R . . H38E H 0.2441 0.2816 0.6976 0.068 Uiso 1 1 calc R . . H38F H 0.2566 0.3691 0.7176 0.068 Uiso 1 1 calc R . . C39B C 0.13047(14) 0.30631(12) 0.59278(12) 0.0459(5) Uani 1 1 d . . . H39D H 0.1087 0.3513 0.6235 0.069 Uiso 1 1 calc R . . H39E H 0.1002 0.2639 0.6039 0.069 Uiso 1 1 calc R . . H39F H 0.1097 0.2993 0.5418 0.069 Uiso 1 1 calc R . . C40B C 0.28621(14) 0.38441(10) 0.59564(10) 0.0329(4) Uani 1 1 d . . . H40D H 0.2635 0.4264 0.6305 0.049 Uiso 1 1 calc R . . H40E H 0.2623 0.3817 0.5463 0.049 Uiso 1 1 calc R . . H40F H 0.3593 0.3907 0.6028 0.049 Uiso 1 1 calc R . . C41B C 0.58150(12) 0.32765(9) 0.73655(9) 0.0230(4) Uani 1 1 d . A . C42B C 0.53992(12) 0.38295(9) 0.78819(9) 0.0232(4) Uani 1 1 d . . . C43B C 0.47381(12) 0.36233(9) 0.83027(9) 0.0248(4) Uani 1 1 d . A . H43B H 0.4461 0.3999 0.8638 0.030 Uiso 1 1 calc R . . C44B C 0.44634(12) 0.28992(9) 0.82574(9) 0.0252(4) Uani 1 1 d . . . C45B C 0.48674(13) 0.23666(9) 0.77472(9) 0.0267(4) Uani 1 1 d . A . H45B H 0.4688 0.1865 0.7701 0.032 Uiso 1 1 calc R . . C46B C 0.55203(13) 0.25269(9) 0.73003(9) 0.0248(4) Uani 1 1 d . . . C47B C 0.56022(12) 0.46689(9) 0.79939(9) 0.0237(4) Uani 1 1 d . . . C48B C 0.48920(14) 0.48264(10) 0.74296(11) 0.0340(4) Uani 1 1 d . . . H48D H 0.5016 0.5352 0.7493 0.051 Uiso 1 1 calc R . . H48E H 0.4200 0.4693 0.7493 0.051 Uiso 1 1 calc R . . H48F H 0.5007 0.4535 0.6942 0.051 Uiso 1 1 calc R . . C49B C 0.66731(14) 0.49413(10) 0.79284(11) 0.0346(4) Uani 1 1 d . . . H49D H 0.6804 0.4710 0.7431 0.052 Uiso 1 1 calc R . . H49E H 0.7138 0.4811 0.8261 0.052 Uiso 1 1 calc R . . H49F H 0.6765 0.5478 0.8052 0.052 Uiso 1 1 calc R . . C50B C 0.54133(17) 0.51459(10) 0.87417(10) 0.0409(5) Uani 1 1 d . . . H50D H 0.5606 0.5667 0.8807 0.061 Uiso 1 1 calc R . . H50E H 0.5810 0.5021 0.9114 0.061 Uiso 1 1 calc R . . H50F H 0.4703 0.5055 0.8784 0.061 Uiso 1 1 calc R . . C51B C 0.37392(14) 0.26920(10) 0.87358(10) 0.0321(4) Uani 0.553(3) 1 d PDU A 1 C52B C 0.3387(4) 0.3320(2) 0.9215(3) 0.0573(14) Uani 0.553(3) 1 d PDU A 1 H52D H 0.3958 0.3681 0.9508 0.086 Uiso 0.553(3) 1 calc PR A 1 H52E H 0.2975 0.3161 0.9533 0.086 Uiso 0.553(3) 1 calc PR A 1 H52F H 0.2986 0.3545 0.8929 0.086 Uiso 0.553(3) 1 calc PR A 1 C53B C 0.4333(3) 0.23024(19) 0.91838(18) 0.0319(9) Uani 0.553(3) 1 d PDU A 1 H53D H 0.4885 0.2657 0.9513 0.048 Uiso 0.553(3) 1 calc PR A 1 H53E H 0.4601 0.1891 0.8854 0.048 Uiso 0.553(3) 1 calc PR A 1 H53F H 0.3887 0.2115 0.9465 0.048 Uiso 0.553(3) 1 calc PR A 1 C54B C 0.2904(3) 0.2104(2) 0.8229(2) 0.0483(12) Uani 0.553(3) 1 d PDU A 1 H54D H 0.2440 0.1944 0.8517 0.072 Uiso 0.553(3) 1 calc PR A 1 H54E H 0.3193 0.1681 0.7940 0.072 Uiso 0.553(3) 1 calc PR A 1 H54F H 0.2544 0.2312 0.7907 0.072 Uiso 0.553(3) 1 calc PR A 1 C51' C 0.37392(14) 0.26920(10) 0.87358(10) 0.0321(4) Uani 0.447(3) 1 d PDU A 2 C52' C 0.3633(4) 0.1925(3) 0.8738(3) 0.0440(13) Uani 0.447(3) 1 d PDU A 2 H52G H 0.3406 0.1582 0.8244 0.066 Uiso 0.447(3) 1 calc PR A 2 H52H H 0.3143 0.1863 0.9054 0.066 Uiso 0.447(3) 1 calc PR A 2 H52I H 0.4279 0.1824 0.8916 0.066 Uiso 0.447(3) 1 calc PR A 2 C53' C 0.2628(3) 0.2828(3) 0.8505(3) 0.0462(13) Uani 0.447(3) 1 d PDU A 2 H53G H 0.2379 0.2497 0.8010 0.069 Uiso 0.447(3) 1 calc PR A 2 H53H H 0.2643 0.3341 0.8527 0.069 Uiso 0.447(3) 1 calc PR A 2 H53I H 0.2186 0.2728 0.8836 0.069 Uiso 0.447(3) 1 calc PR A 2 C54' C 0.4010(5) 0.3216(3) 0.9552(3) 0.0557(16) Uani 0.447(3) 1 d PDU A 2 H54G H 0.3501 0.3099 0.9833 0.084 Uiso 0.447(3) 1 calc PR A 2 H54H H 0.4033 0.3730 0.9578 0.084 Uiso 0.447(3) 1 calc PR A 2 H54I H 0.4662 0.3143 0.9750 0.084 Uiso 0.447(3) 1 calc PR A 2 C55B C 0.58503(14) 0.18395(9) 0.67593(9) 0.0286(4) Uani 1 1 d . A . C56B C 0.49047(16) 0.13356(11) 0.62945(11) 0.0406(5) Uani 1 1 d . . . H56D H 0.4535 0.1607 0.6043 0.061 Uiso 1 1 calc R A . H56E H 0.4482 0.1176 0.6607 0.061 Uiso 1 1 calc R . . H56F H 0.5094 0.0903 0.5938 0.061 Uiso 1 1 calc R . . C57B C 0.63915(16) 0.14073(11) 0.71711(10) 0.0409(5) Uani 1 1 d . . . H57D H 0.5955 0.1273 0.7489 0.061 Uiso 1 1 calc R A . H57E H 0.7005 0.1715 0.7463 0.061 Uiso 1 1 calc R . . H57F H 0.6559 0.0959 0.6824 0.061 Uiso 1 1 calc R . . C58B C 0.65268(15) 0.19721(10) 0.62306(10) 0.0362(5) Uani 1 1 d . . . H58D H 0.6671 0.1499 0.5913 0.054 Uiso 1 1 calc R A . H58E H 0.7152 0.2281 0.6500 0.054 Uiso 1 1 calc R . . H58F H 0.6193 0.2223 0.5938 0.054 Uiso 1 1 calc R . . B1B B 0.38679(14) 0.30275(10) 0.48454(10) 0.0219(4) Uani 1 1 d . . . B2B B 0.66619(15) 0.35029(10) 0.69468(11) 0.0250(4) Uani 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.0192(8) 0.0198(8) 0.0300(9) 0.0086(7) 0.0011(7) 0.0007(7) C2A 0.0190(8) 0.0179(8) 0.0317(10) 0.0056(7) 0.0046(7) -0.0007(7) C3A 0.0264(9) 0.0239(9) 0.0360(10) 0.0090(8) 0.0109(8) -0.0008(7) C4A 0.0440(12) 0.0370(11) 0.0383(11) 0.0160(9) 0.0185(9) 0.0095(9) C5A 0.0571(14) 0.0461(13) 0.0413(12) 0.0187(10) 0.0208(11) 0.0121(11) C6A 0.0585(14) 0.0441(13) 0.0382(12) 0.0104(10) 0.0252(11) 0.0079(11) C7A 0.0431(12) 0.0331(11) 0.0436(12) 0.0078(9) 0.0222(10) 0.0082(9) C8A 0.0302(10) 0.0223(9) 0.0385(11) 0.0077(8) 0.0108(8) -0.0024(8) C9A 0.0246(9) 0.0260(10) 0.0467(12) 0.0067(9) 0.0136(8) 0.0039(8) C10A 0.0229(9) 0.0245(9) 0.0466(12) 0.0097(8) 0.0084(8) 0.0045(7) C11A 0.0217(9) 0.0199(9) 0.0387(11) 0.0092(8) 0.0066(8) 0.0003(7) C12A 0.0211(9) 0.0256(9) 0.0457(12) 0.0160(8) 0.0064(8) 0.0064(7) C13A 0.0233(9) 0.0227(9) 0.0374(10) 0.0150(8) 0.0026(8) -0.0005(7) C14A 0.0263(10) 0.0363(11) 0.0478(12) 0.0253(9) 0.0064(9) 0.0092(8) C15A 0.0281(10) 0.0408(11) 0.0437(12) 0.0279(9) -0.0034(9) 0.0030(8) C16A 0.0281(10) 0.0293(10) 0.0324(10) 0.0169(8) -0.0010(8) -0.0059(8) C17A 0.0339(11) 0.0365(11) 0.0363(11) 0.0178(9) -0.0072(9) -0.0084(9) C18A 0.0480(12) 0.0373(11) 0.0244(10) 0.0109(8) -0.0027(9) -0.0088(9) C19A 0.0413(11) 0.0336(11) 0.0285(10) 0.0075(8) 0.0054(9) -0.0010(9) C20A 0.0305(10) 0.0294(10) 0.0276(10) 0.0105(8) 0.0005(8) -0.0037(8) C21A 0.0231(9) 0.0228(9) 0.0316(10) 0.0108(8) 0.0021(7) -0.0032(7) C22A 0.0179(8) 0.0190(8) 0.0303(9) 0.0093(7) 0.0008(7) -0.0023(7) C23A 0.0213(9) 0.0255(9) 0.0219(9) 0.0096(7) 0.0057(7) 0.0009(7) C24A 0.0184(8) 0.0265(9) 0.0267(9) 0.0120(7) 0.0061(7) 0.0032(7) C25A 0.0229(9) 0.0237(9) 0.0342(10) 0.0113(8) 0.0048(7) 0.0012(7) C26A 0.0230(9) 0.0325(10) 0.0307(10) 0.0166(8) 0.0057(7) 0.0064(8) C27A 0.0165(8) 0.0370(10) 0.0296(10) 0.0163(8) 0.0018(7) 0.0032(7) C28A 0.0203(9) 0.0294(9) 0.0228(9) 0.0107(7) 0.0040(7) -0.0006(7) C29A 0.0174(8) 0.0247(9) 0.0371(10) 0.0124(8) 0.0041(7) 0.0008(7) C30A 0.0178(9) 0.0277(10) 0.0445(11) 0.0113(8) -0.0005(8) 0.0009(7) C31A 0.0220(10) 0.0484(12) 0.0547(13) 0.0257(10) 0.0098(9) -0.0026(9) C32A 0.0255(10) 0.0280(10) 0.0473(12) 0.0115(9) -0.0056(8) -0.0010(8) C33A 0.0307(10) 0.0397(11) 0.0453(12) 0.0257(9) 0.0079(9) 0.0122(9) C34A 0.0531(14) 0.0658(16) 0.096(2) 0.0622(16) 0.0311(14) 0.0289(12) C35A 0.0372(12) 0.0555(14) 0.0483(13) 0.0247(11) 0.0040(10) 0.0227(10) C36A 0.0469(13) 0.0337(11) 0.0612(14) 0.0169(10) 0.0015(11) 0.0181(10) C37A 0.0221(9) 0.0341(10) 0.0287(10) 0.0128(8) -0.0004(7) -0.0069(8) C38A 0.0351(11) 0.0287(10) 0.0343(11) 0.0076(8) 0.0025(8) -0.0110(8) C39A 0.0412(12) 0.0453(12) 0.0303(11) 0.0130(9) -0.0041(9) -0.0151(9) C40A 0.0252(10) 0.0457(12) 0.0414(12) 0.0200(9) 0.0033(8) -0.0063(9) C41A 0.0208(9) 0.0245(9) 0.0189(8) 0.0076(7) 0.0066(7) 0.0003(7) C42A 0.0216(9) 0.0250(9) 0.0213(9) 0.0073(7) 0.0066(7) 0.0012(7) C43A 0.0210(9) 0.0280(9) 0.0247(9) 0.0085(7) 0.0028(7) -0.0039(7) C44A 0.0210(9) 0.0335(10) 0.0258(9) 0.0146(8) 0.0046(7) 0.0014(7) C45A 0.0239(9) 0.0261(9) 0.0304(10) 0.0133(8) 0.0071(7) 0.0045(7) C46A 0.0210(9) 0.0251(9) 0.0233(9) 0.0094(7) 0.0062(7) 0.0016(7) C47A 0.0236(9) 0.0213(9) 0.0304(10) 0.0080(7) 0.0058(7) -0.0019(7) C48A 0.0357(10) 0.0237(9) 0.0370(11) 0.0138(8) 0.0050(8) 0.0000(8) C49A 0.0333(11) 0.0244(10) 0.0597(13) 0.0132(9) 0.0106(10) -0.0026(8) C50A 0.0464(12) 0.0312(10) 0.0323(11) 0.0065(8) 0.0106(9) 0.0084(9) C51A 0.0190(9) 0.0435(11) 0.0407(11) 0.0235(9) 0.0029(8) 0.0027(8) C52A 0.0251(11) 0.0900(18) 0.0440(13) 0.0268(12) -0.0018(9) 0.0019(11) C53A 0.0269(10) 0.0615(14) 0.0469(13) 0.0261(11) 0.0079(9) 0.0129(10) C54A 0.0263(11) 0.0697(17) 0.124(2) 0.0674(17) -0.0163(13) -0.0031(11) C55A 0.0240(9) 0.0217(9) 0.0331(10) 0.0098(7) 0.0060(7) 0.0004(7) C56A 0.0248(9) 0.0248(9) 0.0425(11) 0.0116(8) -0.0008(8) -0.0041(7) C57A 0.0358(11) 0.0284(10) 0.0466(12) 0.0012(9) 0.0111(9) -0.0031(8) C58A 0.0304(10) 0.0341(11) 0.0537(13) 0.0241(10) 0.0050(9) -0.0015(8) B1A 0.0182(9) 0.0224(10) 0.0321(11) 0.0075(8) 0.0019(8) -0.0048(8) B2A 0.0239(10) 0.0154(9) 0.0314(11) 0.0081(8) 0.0019(8) -0.0036(8) C1B 0.0253(9) 0.0198(8) 0.0227(9) 0.0080(7) 0.0032(7) 0.0021(7) C2B 0.0258(9) 0.0181(8) 0.0220(9) 0.0070(7) 0.0046(7) 0.0045(7) C3B 0.0286(9) 0.0204(9) 0.0222(9) 0.0078(7) 0.0012(7) 0.0037(7) C4B 0.0312(10) 0.0266(9) 0.0285(10) 0.0133(8) -0.0014(8) 0.0017(8) C5B 0.0296(10) 0.0341(10) 0.0350(11) 0.0162(8) -0.0066(8) 0.0016(8) C6B 0.0366(11) 0.0368(11) 0.0320(10) 0.0163(9) -0.0061(8) 0.0075(9) C7B 0.0383(11) 0.0304(10) 0.0288(10) 0.0165(8) -0.0006(8) 0.0065(8) C8B 0.0329(10) 0.0224(9) 0.0207(9) 0.0082(7) 0.0037(7) 0.0061(7) C9B 0.0369(10) 0.0256(9) 0.0242(9) 0.0144(7) 0.0038(8) 0.0047(8) C10B 0.0319(10) 0.0259(9) 0.0281(10) 0.0138(8) 0.0067(8) 0.0019(8) C11B 0.0286(9) 0.0190(8) 0.0227(9) 0.0060(7) 0.0044(7) 0.0050(7) C12B 0.0276(9) 0.0211(9) 0.0279(9) 0.0086(7) 0.0058(7) 0.0000(7) C13B 0.0236(9) 0.0213(9) 0.0251(9) 0.0048(7) 0.0002(7) 0.0012(7) C14B 0.0288(10) 0.0301(10) 0.0336(10) 0.0107(8) 0.0034(8) -0.0035(8) C15B 0.0230(9) 0.0368(11) 0.0363(11) 0.0090(9) 0.0004(8) -0.0044(8) C16B 0.0261(9) 0.0283(10) 0.0309(10) 0.0030(8) -0.0020(8) 0.0041(8) C17B 0.0267(10) 0.0406(12) 0.0453(12) 0.0092(10) -0.0009(9) 0.0049(9) C18B 0.0289(11) 0.0474(13) 0.0574(14) 0.0171(11) -0.0127(10) 0.0062(10) C19B 0.0421(12) 0.0450(12) 0.0469(13) 0.0209(10) -0.0131(10) 0.0073(10) C20B 0.0334(11) 0.0359(11) 0.0365(11) 0.0133(9) -0.0049(9) 0.0024(9) C21B 0.0283(10) 0.0237(9) 0.0278(10) 0.0040(7) -0.0017(8) 0.0051(7) C22B 0.0248(9) 0.0189(8) 0.0240(9) 0.0047(7) 0.0012(7) 0.0037(7) C23B 0.0204(8) 0.0257(9) 0.0234(9) 0.0116(7) -0.0053(7) 0.0017(7) C24B 0.0254(9) 0.0248(9) 0.0266(9) 0.0120(7) -0.0059(7) 0.0016(7) C25B 0.0324(10) 0.0242(9) 0.0365(11) 0.0142(8) -0.0087(8) -0.0002(8) C26B 0.0245(9) 0.0363(11) 0.0401(11) 0.0242(9) -0.0064(8) -0.0025(8) C27B 0.0223(9) 0.0447(12) 0.0327(10) 0.0223(9) 0.0002(8) -0.0014(8) C28B 0.0212(9) 0.0329(10) 0.0240(9) 0.0145(8) -0.0032(7) 0.0001(7) C29B 0.0332(10) 0.0250(9) 0.0291(10) 0.0091(8) -0.0001(8) 0.0058(8) C30B 0.0338(10) 0.0318(10) 0.0287(10) 0.0080(8) 0.0079(8) 0.0078(8) C31B 0.0484(12) 0.0367(11) 0.0374(11) 0.0108(9) 0.0032(9) 0.0167(10) C32B 0.0434(12) 0.0350(11) 0.0312(11) 0.0088(9) 0.0002(9) 0.0032(9) C33B 0.0335(11) 0.0429(12) 0.0578(14) 0.0354(11) -0.0100(10) -0.0083(9) C34B 0.0462(12) 0.0368(12) 0.0621(14) 0.0328(11) -0.0091(11) -0.0086(10) C35B 0.0528(14) 0.0540(15) 0.0821(18) 0.0437(14) -0.0264(13) -0.0230(12) C36B 0.0472(14) 0.0631(16) 0.0823(18) 0.0500(14) 0.0107(13) -0.0042(12) C37B 0.0235(9) 0.0392(11) 0.0267(10) 0.0096(8) 0.0021(7) 0.0016(8) C38B 0.0488(13) 0.0528(13) 0.0312(11) 0.0143(10) 0.0039(9) -0.0087(10) C39B 0.0270(11) 0.0492(13) 0.0515(13) 0.0048(10) 0.0043(9) 0.0042(9) C40B 0.0336(10) 0.0333(10) 0.0296(10) 0.0061(8) 0.0046(8) 0.0100(8) C41B 0.0248(9) 0.0235(9) 0.0193(9) 0.0083(7) -0.0055(7) 0.0015(7) C42B 0.0243(9) 0.0216(9) 0.0225(9) 0.0094(7) -0.0046(7) -0.0007(7) C43B 0.0260(9) 0.0223(9) 0.0241(9) 0.0074(7) -0.0018(7) 0.0014(7) C44B 0.0247(9) 0.0237(9) 0.0263(9) 0.0110(7) -0.0032(7) -0.0020(7) C45B 0.0320(10) 0.0192(9) 0.0258(9) 0.0087(7) -0.0069(8) -0.0025(7) C46B 0.0292(9) 0.0221(9) 0.0207(9) 0.0076(7) -0.0059(7) 0.0009(7) C47B 0.0262(9) 0.0204(8) 0.0243(9) 0.0092(7) 0.0002(7) 0.0003(7) C48B 0.0345(10) 0.0262(10) 0.0429(11) 0.0169(8) -0.0022(9) 0.0013(8) C49B 0.0323(10) 0.0231(9) 0.0434(11) 0.0078(8) -0.0001(9) -0.0013(8) C50B 0.0649(14) 0.0226(10) 0.0347(11) 0.0100(8) 0.0106(10) 0.0004(9) C51B 0.0309(10) 0.0298(10) 0.0377(10) 0.0177(8) 0.0015(8) -0.0034(8) C52B 0.064(3) 0.047(2) 0.089(4) 0.043(2) 0.057(3) 0.022(2) C53B 0.0327(19) 0.037(2) 0.0315(19) 0.0187(15) 0.0090(15) 0.0011(15) C54B 0.0258(19) 0.066(3) 0.058(3) 0.038(2) -0.0039(17) -0.0146(18) C51' 0.0309(10) 0.0298(10) 0.0377(10) 0.0177(8) 0.0015(8) -0.0034(8) C52' 0.045(3) 0.042(3) 0.053(3) 0.026(2) 0.011(2) 0.007(2) C53' 0.032(2) 0.055(3) 0.065(3) 0.038(3) 0.014(2) 0.003(2) C54' 0.066(4) 0.057(3) 0.037(3) 0.015(2) 0.013(3) -0.022(3) C55B 0.0397(11) 0.0202(9) 0.0240(9) 0.0073(7) -0.0035(8) 0.0037(8) C56B 0.0495(12) 0.0293(10) 0.0324(11) 0.0011(8) -0.0045(9) -0.0004(9) C57B 0.0574(13) 0.0366(11) 0.0313(11) 0.0129(9) 0.0002(10) 0.0194(10) C58B 0.0514(12) 0.0257(10) 0.0287(10) 0.0050(8) 0.0044(9) 0.0077(9) B1B 0.0253(10) 0.0209(10) 0.0208(10) 0.0069(8) 0.0058(8) 0.0070(8) B2B 0.0287(11) 0.0174(9) 0.0242(10) 0.0018(8) -0.0005(8) 0.0033(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A C22A 1.406(2) . ? C1A C2A 1.406(2) . ? C1A H1A 0.9500 . ? C2A C11A 1.423(2) . ? C2A B1A 1.569(3) . ? C3A C4A 1.412(3) . ? C3A C8A 1.418(3) . ? C3A B1A 1.575(3) . ? C4A C5A 1.390(3) . ? C4A H4A 0.9500 . ? C5A C6A 1.371(3) . ? C5A H5A 0.9500 . ? C6A C7A 1.377(3) . ? C6A H6A 0.9500 . ? C7A C8A 1.407(3) . ? C7A H7A 0.9500 . ? C8A C9A 1.447(3) . ? C9A C10A 1.339(3) . ? C9A H9A 0.9500 . ? C10A C11A 1.453(3) . ? C10A H10A 0.9500 . ? C11A C12A 1.388(3) . ? C12A C13A 1.392(3) . ? C12A H12A 0.9500 . ? C13A C22A 1.426(2) . ? C13A C14A 1.450(3) . ? C14A C15A 1.338(3) . ? C14A H14A 0.9500 . ? C15A C16A 1.456(3) . ? C15A H15A 0.9500 . ? C16A C17A 1.399(3) . ? C16A C21A 1.423(2) . ? C17A C18A 1.374(3) . ? C17A H17A 0.9500 . ? C18A C19A 1.384(3) . ? C18A H18A 0.9500 . ? C19A C20A 1.381(3) . ? C19A H19A 0.9500 . ? C20A C21A 1.406(3) . ? C20A H20A 0.9500 . ? C21A B2A 1.579(3) . ? C22A B2A 1.576(3) . ? C23A C28A 1.416(2) . ? C23A C24A 1.431(2) . ? C23A B1A 1.592(3) . ? C24A C25A 1.387(2) . ? C24A C29A 1.557(2) . ? C25A C26A 1.388(2) . ? C25A H25A 0.9500 . ? C26A C27A 1.374(2) . ? C26A C33A 1.533(2) . ? C27A C28A 1.401(2) . ? C27A H27A 0.9500 . ? C28A C37A 1.555(2) . ? C29A C30A 1.523(2) . ? C29A C31A 1.528(3) . ? C29A C32A 1.540(3) . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C33A C34A 1.525(3) . ? C33A C35A 1.527(3) . ? C33A C36A 1.530(3) . ? C34A H34A 0.9800 . ? C34A H34B 0.9800 . ? C34A H34C 0.9800 . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C37A C38A 1.526(3) . ? C37A C40A 1.532(3) . ? C37A C39A 1.539(3) . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C41A C46A 1.419(2) . ? C41A C42A 1.435(2) . ? C41A B2A 1.600(2) . ? C42A C43A 1.389(2) . ? C42A C47A 1.549(2) . ? C43A C44A 1.387(2) . ? C43A H43A 0.9500 . ? C44A C45A 1.382(2) . ? C44A C51A 1.536(2) . ? C45A C46A 1.402(2) . ? C45A H45A 0.9500 . ? C46A C55A 1.555(2) . ? C47A C48A 1.524(2) . ? C47A C49A 1.533(2) . ? C47A C50A 1.536(3) . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C50A H50A 0.9800 . ? C50A H50B 0.9800 . ? C50A H50C 0.9800 . ? C51A C54A 1.509(3) . ? C51A C53A 1.527(3) . ? C51A C52A 1.545(3) . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C54A H54A 0.9800 . ? C54A H54B 0.9800 . ? C54A H54C 0.9800 . ? C55A C56A 1.532(2) . ? C55A C57A 1.532(3) . ? C55A C58A 1.534(2) . ? C56A H56A 0.9800 . ? C56A H56B 0.9800 . ? C56A H56C 0.9800 . ? C57A H57A 0.9800 . ? C57A H57B 0.9800 . ? C57A H57C 0.9800 . ? C58A H58A 0.9800 . ? C58A H58B 0.9800 . ? C58A H58C 0.9800 . ? C1B C2B 1.409(2) . ? C1B C22B 1.416(2) . ? C1B H1B 0.9500 . ? C2B C11B 1.421(2) . ? C2B B1B 1.581(2) . ? C3B C4B 1.409(2) . ? C3B C8B 1.418(2) . ? C3B B1B 1.577(2) . ? C4B C5B 1.377(2) . ? C4B H4B 0.9500 . ? C5B C6B 1.384(3) . ? C5B H5B 0.9500 . ? C6B C7B 1.374(3) . ? C6B H6B 0.9500 . ? C7B C8B 1.409(2) . ? C7B H7B 0.9500 . ? C8B C9B 1.450(2) . ? C9B C10B 1.338(2) . ? C9B H9B 0.9500 . ? C10B C11B 1.453(2) . ? C10B H10B 0.9500 . ? C11B C12B 1.393(2) . ? C12B C13B 1.392(2) . ? C12B H12B 0.9500 . ? C13B C22B 1.416(2) . ? C13B C14B 1.457(2) . ? C14B C15B 1.340(3) . ? C14B H14B 0.9500 . ? C15B C16B 1.449(3) . ? C15B H15B 0.9500 . ? C16B C17B 1.411(2) . ? C16B C21B 1.415(3) . ? C17B C18B 1.369(3) . ? C17B H17B 0.9500 . ? C18B C19B 1.379(3) . ? C18B H18B 0.9500 . ? C19B C20B 1.380(3) . ? C19B H19B 0.9500 . ? C20B C21B 1.409(3) . ? C20B H20B 0.9500 . ? C21B B2B 1.584(3) . ? C22B B2B 1.576(3) . ? C23B C28B 1.416(2) . ? C23B C24B 1.429(2) . ? C23B B1B 1.595(2) . ? C24B C25B 1.393(2) . ? C24B C29B 1.550(3) . ? C25B C26B 1.377(3) . ? C25B H25B 0.9500 . ? C26B C27B 1.376(3) . ? C26B C33B 1.538(3) . ? C27B C28B 1.404(2) . ? C27B H27B 0.9500 . ? C28B C37B 1.558(3) . ? C29B C30B 1.525(3) . ? C29B C32B 1.540(2) . ? C29B C31B 1.541(2) . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C31B H31D 0.9800 . ? C31B H31E 0.9800 . ? C31B H31F 0.9800 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C33B C36B 1.507(3) . ? C33B C34B 1.536(3) . ? C33B C35B 1.544(3) . ? C34B H34D 0.9800 . ? C34B H34E 0.9800 . ? C34B H34F 0.9800 . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37B C40B 1.527(3) . ? C37B C38B 1.532(3) . ? C37B C39B 1.539(3) . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B H39D 0.9800 . ? C39B H39E 0.9800 . ? C39B H39F 0.9800 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41B C42B 1.426(2) . ? C41B C46B 1.427(2) . ? C41B B2B 1.586(3) . ? C42B C43B 1.394(2) . ? C42B C47B 1.561(2) . ? C43B C44B 1.386(2) . ? C43B H43B 0.9500 . ? C44B C45B 1.390(2) . ? C44B C51B 1.538(2) . ? C45B C46B 1.391(2) . ? C45B H45B 0.9500 . ? C46B C55B 1.552(2) . ? C47B C50B 1.527(3) . ? C47B C49B 1.528(2) . ? C47B C48B 1.534(2) . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C50B H50D 0.9800 . ? C50B H50E 0.9800 . ? C50B H50F 0.9800 . ? C51B C52B 1.437(4) . ? C51B C54B 1.533(4) . ? C51B C53B 1.564(4) . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C52' H52G 0.9800 . ? C52' H52H 0.9800 . ? C52' H52I 0.9800 . ? C53' H53G 0.9800 . ? C53' H53H 0.9800 . ? C53' H53I 0.9800 . ? C54' H54G 0.9800 . ? C54' H54H 0.9800 . ? C54' H54I 0.9800 . ? C55B C58B 1.521(3) . ? C55B C56B 1.539(3) . ? C55B C57B 1.542(2) . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? C57B H57D 0.9800 . ? C57B H57E 0.9800 . ? C57B H57F 0.9800 . ? C58B H58D 0.9800 . ? C58B H58E 0.9800 . ? C58B H58F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C22A C1A C2A 126.68(15) . . ? C22A C1A H1A 116.7 . . ? C2A C1A H1A 116.7 . . ? C1A C2A C11A 115.74(15) . . ? C1A C2A B1A 119.52(15) . . ? C11A C2A B1A 124.35(15) . . ? C4A C3A C8A 115.71(17) . . ? C4A C3A B1A 117.10(16) . . ? C8A C3A B1A 127.16(17) . . ? C5A C4A C3A 123.85(19) . . ? C5A C4A H4A 118.1 . . ? C3A C4A H4A 118.1 . . ? C6A C5A C4A 119.2(2) . . ? C6A C5A H5A 120.4 . . ? C4A C5A H5A 120.4 . . ? C5A C6A C7A 119.20(19) . . ? C5A C6A H6A 120.4 . . ? C7A C6A H6A 120.4 . . ? C6A C7A C8A 122.64(19) . . ? C6A C7A H7A 118.7 . . ? C8A C7A H7A 118.7 . . ? C7A C8A C3A 119.30(18) . . ? C7A C8A C9A 115.64(17) . . ? C3A C8A C9A 125.02(17) . . ? C10A C9A C8A 133.12(18) . . ? C10A C9A H9A 113.4 . . ? C8A C9A H9A 113.4 . . ? C9A C10A C11A 133.54(18) . . ? C9A C10A H10A 113.2 . . ? C11A C10A H10A 113.2 . . ? C12A C11A C2A 118.40(16) . . ? C12A C11A C10A 115.13(16) . . ? C2A C11A C10A 126.46(16) . . ? C11A C12A C13A 124.72(16) . . ? C11A C12A H12A 117.6 . . ? C13A C12A H12A 117.6 . . ? C12A C13A C22A 118.61(16) . . ? C12A C13A C14A 114.84(16) . . ? C22A C13A C14A 126.56(17) . . ? C15A C14A C13A 132.59(18) . . ? C15A C14A H14A 113.7 . . ? C13A C14A H14A 113.7 . . ? C14A C15A C16A 133.12(17) . . ? C14A C15A H15A 113.4 . . ? C16A C15A H15A 113.4 . . ? C17A C16A C21A 119.60(17) . . ? C17A C16A C15A 115.09(17) . . ? C21A C16A C15A 125.26(16) . . ? C18A C17A C16A 122.24(18) . . ? C18A C17A H17A 118.9 . . ? C16A C17A H17A 118.9 . . ? C17A C18A C19A 119.21(18) . . ? C17A C18A H18A 120.4 . . ? C19A C18A H18A 120.4 . . ? C20A C19A C18A 119.27(19) . . ? C20A C19A H19A 120.4 . . ? C18A C19A H19A 120.4 . . ? C19A C20A C21A 123.63(17) . . ? C19A C20A H20A 118.2 . . ? C21A C20A H20A 118.2 . . ? C20A C21A C16A 115.89(16) . . ? C20A C21A B2A 116.99(15) . . ? C16A C21A B2A 127.11(16) . . ? C1A C22A C13A 115.32(15) . . ? C1A C22A B2A 118.97(14) . . ? C13A C22A B2A 125.71(15) . . ? C28A C23A C24A 117.24(15) . . ? C28A C23A B1A 122.52(15) . . ? C24A C23A B1A 119.55(14) . . ? C25A C24A C23A 119.59(15) . . ? C25A C24A C29A 114.18(14) . . ? C23A C24A C29A 126.06(14) . . ? C24A C25A C26A 123.43(16) . . ? C24A C25A H25A 118.3 . . ? C26A C25A H25A 118.3 . . ? C27A C26A C25A 116.62(16) . . ? C27A C26A C33A 123.75(15) . . ? C25A C26A C33A 119.63(16) . . ? C26A C27A C28A 123.25(15) . . ? C26A C27A H27A 118.4 . . ? C28A C27A H27A 118.4 . . ? C27A C28A C23A 119.80(15) . . ? C27A C28A C37A 113.85(14) . . ? C23A C28A C37A 126.30(15) . . ? C30A C29A C31A 107.74(15) . . ? C30A C29A C32A 106.08(14) . . ? C31A C29A C32A 109.70(15) . . ? C30A C29A C24A 115.69(14) . . ? C31A C29A C24A 108.10(14) . . ? C32A C29A C24A 109.44(14) . . ? C29A C30A H30A 109.5 . . ? C29A C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C29A C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C29A C31A H31A 109.5 . . ? C29A C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? C29A C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C29A C32A H32A 109.5 . . ? C29A C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C29A C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C34A C33A C35A 108.42(17) . . ? C34A C33A C36A 109.66(19) . . ? C35A C33A C36A 107.97(16) . . ? C34A C33A C26A 109.57(16) . . ? C35A C33A C26A 111.47(16) . . ? C36A C33A C26A 109.71(15) . . ? C33A C34A H34A 109.5 . . ? C33A C34A H34B 109.5 . . ? H34A C34A H34B 109.5 . . ? C33A C34A H34C 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C33A C35A H35A 109.5 . . ? C33A C35A H35B 109.5 . . ? H35A C35A H35B 109.5 . . ? C33A C35A H35C 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C33A C36A H36A 109.5 . . ? C33A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C33A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C38A C37A C40A 106.62(15) . . ? C38A C37A C39A 106.13(16) . . ? C40A C37A C39A 110.03(15) . . ? C38A C37A C28A 116.70(14) . . ? C40A C37A C28A 108.88(15) . . ? C39A C37A C28A 108.36(14) . . ? C37A C38A H38A 109.5 . . ? C37A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C37A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C37A C39A H39A 109.5 . . ? C37A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? C37A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? C37A C40A H40A 109.5 . . ? C37A C40A H40B 109.5 . . ? H40A C40A H40B 109.5 . . ? C37A C40A H40C 109.5 . . ? H40A C40A H40C 109.5 . . ? H40B C40A H40C 109.5 . . ? C46A C41A C42A 117.16(15) . . ? C46A C41A B2A 122.60(14) . . ? C42A C41A B2A 120.09(14) . . ? C43A C42A C41A 119.54(15) . . ? C43A C42A C47A 115.60(14) . . ? C41A C42A C47A 124.68(14) . . ? C44A C43A C42A 123.96(15) . . ? C44A C43A H43A 118.0 . . ? C42A C43A H43A 118.0 . . ? C45A C44A C43A 115.92(15) . . ? C45A C44A C51A 122.87(16) . . ? C43A C44A C51A 121.21(15) . . ? C44A C45A C46A 123.74(16) . . ? C44A C45A H45A 118.1 . . ? C46A C45A H45A 118.1 . . ? C45A C46A C41A 119.66(15) . . ? C45A C46A C55A 113.46(14) . . ? C41A C46A C55A 126.86(15) . . ? C48A C47A C49A 105.30(15) . . ? C48A C47A C50A 109.61(15) . . ? C49A C47A C50A 107.83(15) . . ? C48A C47A C42A 114.72(14) . . ? C49A C47A C42A 112.11(14) . . ? C50A C47A C42A 107.10(14) . . ? C47A C48A H48A 109.5 . . ? C47A C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C47A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C47A C49A H49A 109.5 . . ? C47A C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? C47A C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C47A C50A H50A 109.5 . . ? C47A C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? C47A C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? C54A C51A C53A 109.63(18) . . ? C54A C51A C44A 112.20(15) . . ? C53A C51A C44A 110.22(14) . . ? C54A C51A C52A 107.44(18) . . ? C53A C51A C52A 107.25(16) . . ? C44A C51A C52A 109.93(16) . . ? C51A C52A H52A 109.5 . . ? C51A C52A H52B 109.5 . . ? H52A C52A H52B 109.5 . . ? C51A C52A H52C 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? C51A C53A H53A 109.5 . . ? C51A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? C51A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C51A C54A H54A 109.5 . . ? C51A C54A H54B 109.5 . . ? H54A C54A H54B 109.5 . . ? C51A C54A H54C 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C56A C55A C57A 108.37(15) . . ? C56A C55A C58A 105.29(14) . . ? C57A C55A C58A 108.43(15) . . ? C56A C55A C46A 116.48(14) . . ? C57A C55A C46A 109.02(14) . . ? C58A C55A C46A 108.97(14) . . ? C55A C56A H56A 109.5 . . ? C55A C56A H56B 109.5 . . ? H56A C56A H56B 109.5 . . ? C55A C56A H56C 109.5 . . ? H56A C56A H56C 109.5 . . ? H56B C56A H56C 109.5 . . ? C55A C57A H57A 109.5 . . ? C55A C57A H57B 109.5 . . ? H57A C57A H57B 109.5 . . ? C55A C57A H57C 109.5 . . ? H57A C57A H57C 109.5 . . ? H57B C57A H57C 109.5 . . ? C55A C58A H58A 109.5 . . ? C55A C58A H58B 109.5 . . ? H58A C58A H58B 109.5 . . ? C55A C58A H58C 109.5 . . ? H58A C58A H58C 109.5 . . ? H58B C58A H58C 109.5 . . ? C2A B1A C3A 127.15(16) . . ? C2A B1A C23A 119.37(15) . . ? C3A B1A C23A 113.46(15) . . ? C22A B2A C21A 125.55(15) . . ? C22A B2A C41A 118.94(15) . . ? C21A B2A C41A 115.49(15) . . ? C2B C1B C22B 126.24(16) . . ? C2B C1B H1B 116.9 . . ? C22B C1B H1B 116.9 . . ? C1B C2B C11B 115.62(15) . . ? C1B C2B B1B 118.79(15) . . ? C11B C2B B1B 125.56(14) . . ? C4B C3B C8B 116.03(15) . . ? C4B C3B B1B 117.14(15) . . ? C8B C3B B1B 126.80(15) . . ? C5B C4B C3B 123.85(16) . . ? C5B C4B H4B 118.1 . . ? C3B C4B H4B 118.1 . . ? C4B C5B C6B 119.15(17) . . ? C4B C5B H5B 120.4 . . ? C6B C5B H5B 120.4 . . ? C7B C6B C5B 119.34(17) . . ? C7B C6B H6B 120.3 . . ? C5B C6B H6B 120.3 . . ? C6B C7B C8B 122.18(17) . . ? C6B C7B H7B 118.9 . . ? C8B C7B H7B 118.9 . . ? C7B C8B C3B 119.33(16) . . ? C7B C8B C9B 115.04(15) . . ? C3B C8B C9B 125.58(15) . . ? C10B C9B C8B 133.56(16) . . ? C10B C9B H9B 113.2 . . ? C8B C9B H9B 113.2 . . ? C9B C10B C11B 133.17(17) . . ? C9B C10B H10B 113.4 . . ? C11B C10B H10B 113.4 . . ? C12B C11B C2B 118.59(15) . . ? C12B C11B C10B 115.04(15) . . ? C2B C11B C10B 126.37(15) . . ? C13B C12B C11B 124.74(16) . . ? C13B C12B H12B 117.6 . . ? C11B C12B H12B 117.6 . . ? C12B C13B C22B 118.56(15) . . ? C12B C13B C14B 115.31(16) . . ? C22B C13B C14B 126.12(16) . . ? C15B C14B C13B 133.14(18) . . ? C15B C14B H14B 113.4 . . ? C13B C14B H14B 113.4 . . ? C14B C15B C16B 133.47(17) . . ? C14B C15B H15B 113.3 . . ? C16B C15B H15B 113.3 . . ? C17B C16B C21B 119.51(17) . . ? C17B C16B C15B 115.18(17) . . ? C21B C16B C15B 125.18(16) . . ? C18B C17B C16B 122.10(19) . . ? C18B C17B H17B 118.9 . . ? C16B C17B H17B 118.9 . . ? C17B C18B C19B 119.25(18) . . ? C17B C18B H18B 120.4 . . ? C19B C18B H18B 120.4 . . ? C18B C19B C20B 119.59(19) . . ? C18B C19B H19B 120.2 . . ? C20B C19B H19B 120.2 . . ? C19B C20B C21B 123.40(19) . . ? C19B C20B H20B 118.3 . . ? C21B C20B H20B 118.3 . . ? C20B C21B C16B 116.08(16) . . ? C20B C21B B2B 116.92(16) . . ? C16B C21B B2B 127.00(16) . . ? C1B C22B C13B 115.81(15) . . ? C1B C22B B2B 118.63(15) . . ? C13B C22B B2B 125.51(15) . . ? C28B C23B C24B 117.55(15) . . ? C28B C23B B1B 122.54(15) . . ? C24B C23B B1B 119.54(15) . . ? C25B C24B C23B 119.11(17) . . ? C25B C24B C29B 113.76(15) . . ? C23B C24B C29B 127.01(15) . . ? C26B C25B C24B 124.05(18) . . ? C26B C25B H25B 118.0 . . ? C24B C25B H25B 118.0 . . ? C27B C26B C25B 116.30(17) . . ? C27B C26B C33B 123.75(18) . . ? C25B C26B C33B 119.91(18) . . ? C26B C27B C28B 123.46(18) . . ? C26B C27B H27B 118.3 . . ? C28B C27B H27B 118.3 . . ? C27B C28B C23B 119.48(17) . . ? C27B C28B C37B 113.90(16) . . ? C23B C28B C37B 126.61(15) . . ? C30B C29B C32B 107.55(15) . . ? C30B C29B C31B 105.07(15) . . ? C32B C29B C31B 109.51(15) . . ? C30B C29B C24B 116.66(14) . . ? C32B C29B C24B 107.74(15) . . ? C31B C29B C24B 110.15(14) . . ? C29B C30B H30D 109.5 . . ? C29B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C29B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C29B C31B H31D 109.5 . . ? C29B C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? C29B C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C29B C32B H32D 109.5 . . ? C29B C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C29B C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C36B C33B C34B 108.57(17) . . ? C36B C33B C26B 112.34(19) . . ? C34B C33B C26B 110.85(16) . . ? C36B C33B C35B 109.15(19) . . ? C34B C33B C35B 107.66(19) . . ? C26B C33B C35B 108.15(16) . . ? C33B C34B H34D 109.5 . . ? C33B C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? C33B C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 109.5 . . ? C33B C35B H35D 109.5 . . ? C33B C35B H35E 109.5 . . ? H35D C35B H35E 109.5 . . ? C33B C35B H35F 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? C33B C36B H36D 109.5 . . ? C33B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C33B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C40B C37B C38B 107.20(15) . . ? C40B C37B C39B 106.29(16) . . ? C38B C37B C39B 109.04(16) . . ? C40B C37B C28B 116.65(15) . . ? C38B C37B C28B 108.52(16) . . ? C39B C37B C28B 108.94(15) . . ? C37B C38B H38D 109.5 . . ? C37B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C37B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C37B C39B H39D 109.5 . . ? C37B C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C37B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C37B C40B H40D 109.5 . . ? C37B C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C37B C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? C42B C41B C46B 117.65(15) . . ? C42B C41B B2B 120.32(14) . . ? C46B C41B B2B 121.69(15) . . ? C43B C42B C41B 119.52(15) . . ? C43B C42B C47B 116.34(15) . . ? C41B C42B C47B 124.10(15) . . ? C44B C43B C42B 123.47(16) . . ? C44B C43B H43B 118.3 . . ? C42B C43B H43B 118.3 . . ? C43B C44B C45B 116.30(16) . . ? C43B C44B C51B 122.09(16) . . ? C45B C44B C51B 121.60(15) . . ? C44B C45B C46B 123.66(16) . . ? C44B C45B H45B 118.2 . . ? C46B C45B H45B 118.2 . . ? C45B C46B C41B 119.38(16) . . ? C45B C46B C55B 114.34(15) . . ? C41B C46B C55B 126.28(16) . . ? C50B C47B C49B 105.73(15) . . ? C50B C47B C48B 107.65(15) . . ? C49B C47B C48B 108.57(15) . . ? C50B C47B C42B 111.97(14) . . ? C49B C47B C42B 113.91(14) . . ? C48B C47B C42B 108.78(13) . . ? C47B C48B H48D 109.5 . . ? C47B C48B H48E 109.5 . . ? H48D C48B H48E 109.5 . . ? C47B C48B H48F 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C47B C49B H49D 109.5 . . ? C47B C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? C47B C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? C47B C50B H50D 109.5 . . ? C47B C50B H50E 109.5 . . ? H50D C50B H50E 109.5 . . ? C47B C50B H50F 109.5 . . ? H50D C50B H50F 109.5 . . ? H50E C50B H50F 109.5 . . ? C52B C51B C54B 113.8(3) . . ? C52B C51B C44B 113.0(2) . . ? C54B C51B C44B 107.1(2) . . ? C52B C51B C53B 110.1(3) . . ? C54B C51B C53B 106.5(2) . . ? C44B C51B C53B 105.93(18) . . ? H52G C52' H52H 109.5 . . ? H52G C52' H52I 109.5 . . ? H52H C52' H52I 109.5 . . ? H53G C53' H53H 109.5 . . ? H53G C53' H53I 109.5 . . ? H53H C53' H53I 109.5 . . ? H54G C54' H54H 109.5 . . ? H54G C54' H54I 109.5 . . ? H54H C54' H54I 109.5 . . ? C58B C55B C56B 106.12(15) . . ? C58B C55B C57B 106.83(16) . . ? C56B C55B C57B 108.19(15) . . ? C58B C55B C46B 117.14(14) . . ? C56B C55B C46B 107.87(15) . . ? C57B C55B C46B 110.33(14) . . ? C55B C56B H56D 109.5 . . ? C55B C56B H56E 109.5 . . ? H56D C56B H56E 109.5 . . ? C55B C56B H56F 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? C55B C57B H57D 109.5 . . ? C55B C57B H57E 109.5 . . ? H57D C57B H57E 109.5 . . ? C55B C57B H57F 109.5 . . ? H57D C57B H57F 109.5 . . ? H57E C57B H57F 109.5 . . ? C55B C58B H58D 109.5 . . ? C55B C58B H58E 109.5 . . ? H58D C58B H58E 109.5 . . ? C55B C58B H58F 109.5 . . ? H58D C58B H58F 109.5 . . ? H58E C58B H58F 109.5 . . ? C3B B1B C2B 126.91(15) . . ? C3B B1B C23B 114.31(14) . . ? C2B B1B C23B 118.78(14) . . ? C22B B2B C21B 126.34(16) . . ? C22B B2B C41B 118.58(15) . . ? C21B B2B C41B 115.07(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C22A C1A C2A C11A 5.1(2) . . . . ? C22A C1A C2A B1A -168.00(15) . . . . ? C8A C3A C4A C5A 3.8(3) . . . . ? B1A C3A C4A C5A -174.37(19) . . . . ? C3A C4A C5A C6A -1.6(3) . . . . ? C4A C5A C6A C7A -1.5(3) . . . . ? C5A C6A C7A C8A 2.3(3) . . . . ? C6A C7A C8A C3A 0.1(3) . . . . ? C6A C7A C8A C9A -177.72(19) . . . . ? C4A C3A C8A C7A -3.0(2) . . . . ? B1A C3A C8A C7A 174.99(17) . . . . ? C4A C3A C8A C9A 174.62(17) . . . . ? B1A C3A C8A C9A -7.4(3) . . . . ? C7A C8A C9A C10A -174.4(2) . . . . ? C3A C8A C9A C10A 7.9(3) . . . . ? C8A C9A C10A C11A 4.8(4) . . . . ? C1A C2A C11A C12A -6.7(2) . . . . ? B1A C2A C11A C12A 166.05(15) . . . . ? C1A C2A C11A C10A 174.63(16) . . . . ? B1A C2A C11A C10A -12.6(3) . . . . ? C9A C10A C11A C12A 177.25(19) . . . . ? C9A C10A C11A C2A -4.0(3) . . . . ? C2A C11A C12A C13A 2.2(3) . . . . ? C10A C11A C12A C13A -178.99(16) . . . . ? C11A C12A C13A C22A 4.6(3) . . . . ? C11A C12A C13A C14A -175.53(17) . . . . ? C12A C13A C14A C15A 168.5(2) . . . . ? C22A C13A C14A C15A -11.7(3) . . . . ? C13A C14A C15A C16A 5.5(4) . . . . ? C14A C15A C16A C17A -170.7(2) . . . . ? C14A C15A C16A C21A 12.0(3) . . . . ? C21A C16A C17A C18A 1.0(3) . . . . ? C15A C16A C17A C18A -176.49(17) . . . . ? C16A C17A C18A C19A 2.1(3) . . . . ? C17A C18A C19A C20A -2.0(3) . . . . ? C18A C19A C20A C21A -1.2(3) . . . . ? C19A C20A C21A C16A 4.2(3) . . . . ? C19A C20A C21A B2A -174.50(16) . . . . ? C17A C16A C21A C20A -4.0(2) . . . . ? C15A C16A C21A C20A 173.26(16) . . . . ? C17A C16A C21A B2A 174.55(16) . . . . ? C15A C16A C21A B2A -8.2(3) . . . . ? C2A C1A C22A C13A 1.4(2) . . . . ? C2A C1A C22A B2A -178.31(15) . . . . ? C12A C13A C22A C1A -6.1(2) . . . . ? C14A C13A C22A C1A 174.04(16) . . . . ? C12A C13A C22A B2A 173.53(15) . . . . ? C14A C13A C22A B2A -6.3(3) . . . . ? C28A C23A C24A C25A -2.0(2) . . . . ? B1A C23A C24A C25A 168.82(16) . . . . ? C28A C23A C24A C29A -177.00(15) . . . . ? B1A C23A C24A C29A -6.2(3) . . . . ? C23A C24A C25A C26A 3.0(3) . . . . ? C29A C24A C25A C26A 178.59(16) . . . . ? C24A C25A C26A C27A -1.5(3) . . . . ? C24A C25A C26A C33A 178.25(16) . . . . ? C25A C26A C27A C28A -1.0(3) . . . . ? C33A C26A C27A C28A 179.26(17) . . . . ? C26A C27A C28A C23A 1.9(3) . . . . ? C26A C27A C28A C37A -175.62(16) . . . . ? C24A C23A C28A C27A -0.4(2) . . . . ? B1A C23A C28A C27A -170.85(16) . . . . ? C24A C23A C28A C37A 176.86(15) . . . . ? B1A C23A C28A C37A 6.4(3) . . . . ? C25A C24A C29A C30A 165.10(16) . . . . ? C23A C24A C29A C30A -19.6(2) . . . . ? C25A C24A C29A C31A -74.04(19) . . . . ? C23A C24A C29A C31A 101.24(19) . . . . ? C25A C24A C29A C32A 45.4(2) . . . . ? C23A C24A C29A C32A -139.34(17) . . . . ? C27A C26A C33A C34A -119.3(2) . . . . ? C25A C26A C33A C34A 61.0(2) . . . . ? C27A C26A C33A C35A 0.7(3) . . . . ? C25A C26A C33A C35A -179.03(17) . . . . ? C27A C26A C33A C36A 120.2(2) . . . . ? C25A C26A C33A C36A -59.5(2) . . . . ? C27A C28A C37A C38A 177.76(15) . . . . ? C23A C28A C37A C38A 0.4(3) . . . . ? C27A C28A C37A C40A -61.55(19) . . . . ? C23A C28A C37A C40A 121.08(18) . . . . ? C27A C28A C37A C39A 58.1(2) . . . . ? C23A C28A C37A C39A -119.25(19) . . . . ? C46A C41A C42A C43A 0.6(2) . . . . ? B2A C41A C42A C43A 176.26(15) . . . . ? C46A C41A C42A C47A 175.37(15) . . . . ? B2A C41A C42A C47A -8.9(2) . . . . ? C41A C42A C43A C44A -0.5(3) . . . . ? C47A C42A C43A C44A -175.81(16) . . . . ? C42A C43A C44A C45A -0.6(3) . . . . ? C42A C43A C44A C51A 179.78(16) . . . . ? C43A C44A C45A C46A 1.9(3) . . . . ? C51A C44A C45A C46A -178.56(16) . . . . ? C44A C45A C46A C41A -1.9(3) . . . . ? C44A C45A C46A C55A 179.49(16) . . . . ? C42A C41A C46A C45A 0.6(2) . . . . ? B2A C41A C46A C45A -175.01(15) . . . . ? C42A C41A C46A C55A 179.00(15) . . . . ? B2A C41A C46A C55A 3.4(3) . . . . ? C43A C42A C47A C48A -152.28(15) . . . . ? C41A C42A C47A C48A 32.7(2) . . . . ? C43A C42A C47A C49A -32.2(2) . . . . ? C41A C42A C47A C49A 152.76(17) . . . . ? C43A C42A C47A C50A 85.84(18) . . . . ? C41A C42A C47A C50A -89.16(19) . . . . ? C45A C44A C51A C54A 10.9(3) . . . . ? C43A C44A C51A C54A -169.6(2) . . . . ? C45A C44A C51A C53A -111.6(2) . . . . ? C43A C44A C51A C53A 67.9(2) . . . . ? C45A C44A C51A C52A 130.36(19) . . . . ? C43A C44A C51A C52A -50.1(2) . . . . ? C45A C46A C55A C56A -172.58(15) . . . . ? C41A C46A C55A C56A 8.9(2) . . . . ? C45A C46A C55A C57A 64.45(19) . . . . ? C41A C46A C55A C57A -114.06(19) . . . . ? C45A C46A C55A C58A -53.71(19) . . . . ? C41A C46A C55A C58A 127.78(18) . . . . ? C1A C2A B1A C3A -165.58(16) . . . . ? C11A C2A B1A C3A 21.9(3) . . . . ? C1A C2A B1A C23A 16.2(2) . . . . ? C11A C2A B1A C23A -156.25(16) . . . . ? C4A C3A B1A C2A 168.15(16) . . . . ? C8A C3A B1A C2A -9.8(3) . . . . ? C4A C3A B1A C23A -13.6(2) . . . . ? C8A C3A B1A C23A 168.48(16) . . . . ? C28A C23A B1A C2A -95.86(19) . . . . ? C24A C23A B1A C2A 93.87(19) . . . . ? C28A C23A B1A C3A 85.71(19) . . . . ? C24A C23A B1A C3A -84.56(19) . . . . ? C1A C22A B2A C21A -158.61(16) . . . . ? C13A C22A B2A C21A 21.7(3) . . . . ? C1A C22A B2A C41A 19.5(2) . . . . ? C13A C22A B2A C41A -160.12(15) . . . . ? C20A C21A B2A C22A 166.06(15) . . . . ? C16A C21A B2A C22A -12.4(3) . . . . ? C20A C21A B2A C41A -12.1(2) . . . . ? C16A C21A B2A C41A 169.38(15) . . . . ? C46A C41A B2A C22A -95.33(19) . . . . ? C42A C41A B2A C22A 89.22(19) . . . . ? C46A C41A B2A C21A 82.99(19) . . . . ? C42A C41A B2A C21A -92.46(18) . . . . ? C22B C1B C2B C11B -4.2(2) . . . . ? C22B C1B C2B B1B 173.75(15) . . . . ? C8B C3B C4B C5B -3.1(3) . . . . ? B1B C3B C4B C5B 175.20(17) . . . . ? C3B C4B C5B C6B 0.6(3) . . . . ? C4B C5B C6B C7B 2.3(3) . . . . ? C5B C6B C7B C8B -2.5(3) . . . . ? C6B C7B C8B C3B -0.1(3) . . . . ? C6B C7B C8B C9B 177.46(17) . . . . ? C4B C3B C8B C7B 2.8(2) . . . . ? B1B C3B C8B C7B -175.31(16) . . . . ? C4B C3B C8B C9B -174.51(16) . . . . ? B1B C3B C8B C9B 7.4(3) . . . . ? C7B C8B C9B C10B 174.55(19) . . . . ? C3B C8B C9B C10B -8.0(3) . . . . ? C8B C9B C10B C11B -3.3(4) . . . . ? C1B C2B C11B C12B 6.2(2) . . . . ? B1B C2B C11B C12B -171.59(15) . . . . ? C1B C2B C11B C10B -173.16(16) . . . . ? B1B C2B C11B C10B 9.0(3) . . . . ? C9B C10B C11B C12B -175.32(19) . . . . ? C9B C10B C11B C2B 4.1(3) . . . . ? C2B C11B C12B C13B -2.7(3) . . . . ? C10B C11B C12B C13B 176.79(16) . . . . ? C11B C12B C13B C22B -3.6(3) . . . . ? C11B C12B C13B C14B 176.69(16) . . . . ? C12B C13B C14B C15B -172.1(2) . . . . ? C22B C13B C14B C15B 8.2(3) . . . . ? C13B C14B C15B C16B -4.2(4) . . . . ? C14B C15B C16B C17B 174.4(2) . . . . ? C14B C15B C16B C21B -9.7(3) . . . . ? C21B C16B C17B C18B -0.6(3) . . . . ? C15B C16B C17B C18B 175.53(19) . . . . ? C16B C17B C18B C19B -1.5(3) . . . . ? C17B C18B C19B C20B 1.6(3) . . . . ? C18B C19B C20B C21B 0.5(3) . . . . ? C19B C20B C21B C16B -2.5(3) . . . . ? C19B C20B C21B B2B 178.26(18) . . . . ? C17B C16B C21B C20B 2.5(2) . . . . ? C15B C16B C21B C20B -173.21(17) . . . . ? C17B C16B C21B B2B -178.37(17) . . . . ? C15B C16B C21B B2B 5.9(3) . . . . ? C2B C1B C22B C13B -1.7(2) . . . . ? C2B C1B C22B B2B 175.89(15) . . . . ? C12B C13B C22B C1B 5.5(2) . . . . ? C14B C13B C22B C1B -174.78(16) . . . . ? C12B C13B C22B B2B -171.90(16) . . . . ? C14B C13B C22B B2B 7.8(3) . . . . ? C28B C23B C24B C25B -0.2(2) . . . . ? B1B C23B C24B C25B -173.32(14) . . . . ? C28B C23B C24B C29B 175.54(14) . . . . ? B1B C23B C24B C29B 2.4(2) . . . . ? C23B C24B C25B C26B -1.8(2) . . . . ? C29B C24B C25B C26B -178.01(15) . . . . ? C24B C25B C26B C27B 1.8(3) . . . . ? C24B C25B C26B C33B 179.61(16) . . . . ? C25B C26B C27B C28B 0.1(3) . . . . ? C33B C26B C27B C28B -177.63(16) . . . . ? C26B C27B C28B C23B -1.9(3) . . . . ? C26B C27B C28B C37B 176.96(15) . . . . ? C24B C23B C28B C27B 1.9(2) . . . . ? B1B C23B C28B C27B 174.82(15) . . . . ? C24B C23B C28B C37B -176.85(14) . . . . ? B1B C23B C28B C37B -3.9(2) . . . . ? C25B C24B C29B C30B -174.18(15) . . . . ? C23B C24B C29B C30B 9.9(2) . . . . ? C25B C24B C29B C32B 64.83(18) . . . . ? C23B C24B C29B C32B -111.08(18) . . . . ? C25B C24B C29B C31B -54.58(19) . . . . ? C23B C24B C29B C31B 129.52(18) . . . . ? C27B C26B C33B C36B -7.6(3) . . . . ? C25B C26B C33B C36B 174.70(17) . . . . ? C27B C26B C33B C34B -129.3(2) . . . . ? C25B C26B C33B C34B 53.0(2) . . . . ? C27B C26B C33B C35B 112.9(2) . . . . ? C25B C26B C33B C35B -64.8(2) . . . . ? C27B C28B C37B C40B -178.70(15) . . . . ? C23B C28B C37B C40B 0.1(2) . . . . ? C27B C28B C37B C38B 60.17(19) . . . . ? C23B C28B C37B C38B -121.03(18) . . . . ? C27B C28B C37B C39B -58.4(2) . . . . ? C23B C28B C37B C39B 120.37(19) . . . . ? C46B C41B C42B C43B 0.6(2) . . . . ? B2B C41B C42B C43B -172.86(15) . . . . ? C46B C41B C42B C47B -176.89(14) . . . . ? B2B C41B C42B C47B 9.7(2) . . . . ? C41B C42B C43B C44B 1.0(2) . . . . ? C47B C42B C43B C44B 178.63(15) . . . . ? C42B C43B C44B C45B -1.5(2) . . . . ? C42B C43B C44B C51B 179.38(15) . . . . ? C43B C44B C45B C46B 0.5(2) . . . . ? C51B C44B C45B C46B 179.65(15) . . . . ? C44B C45B C46B C41B 0.9(2) . . . . ? C44B C45B C46B C55B -178.44(15) . . . . ? C42B C41B C46B C45B -1.5(2) . . . . ? B2B C41B C46B C45B 171.87(15) . . . . ? C42B C41B C46B C55B 177.82(14) . . . . ? B2B C41B C46B C55B -8.8(2) . . . . ? C43B C42B C47B C50B 24.6(2) . . . . ? C41B C42B C47B C50B -157.87(16) . . . . ? C43B C42B C47B C49B 144.49(16) . . . . ? C41B C42B C47B C49B -38.0(2) . . . . ? C43B C42B C47B C48B -94.27(18) . . . . ? C41B C42B C47B C48B 83.28(19) . . . . ? C43B C44B C51B C52B 0.6(3) . . . . ? C45B C44B C51B C52B -178.5(3) . . . . ? C43B C44B C51B C54B 126.6(2) . . . . ? C45B C44B C51B C54B -52.4(3) . . . . ? C43B C44B C51B C53B -120.0(2) . . . . ? C45B C44B C51B C53B 60.9(2) . . . . ? C45B C46B C55B C58B 177.28(15) . . . . ? C41B C46B C55B C58B -2.1(2) . . . . ? C45B C46B C55B C56B 57.74(19) . . . . ? C41B C46B C55B C56B -121.60(18) . . . . ? C45B C46B C55B C57B -60.2(2) . . . . ? C41B C46B C55B C57B 120.42(18) . . . . ? C4B C3B B1B C2B -171.27(16) . . . . ? C8B C3B B1B C2B 6.9(3) . . . . ? C4B C3B B1B C23B 9.0(2) . . . . ? C8B C3B B1B C23B -172.89(16) . . . . ? C1B C2B B1B C3B 165.50(16) . . . . ? C11B C2B B1B C3B -16.8(3) . . . . ? C1B C2B B1B C23B -14.8(2) . . . . ? C11B C2B B1B C23B 162.97(16) . . . . ? C28B C23B B1B C3B -85.02(19) . . . . ? C24B C23B B1B C3B 87.77(18) . . . . ? C28B C23B B1B C2B 95.22(19) . . . . ? C24B C23B B1B C2B -91.99(19) . . . . ? C1B C22B B2B C21B 161.62(16) . . . . ? C13B C22B B2B C21B -21.0(3) . . . . ? C1B C22B B2B C41B -19.1(2) . . . . ? C13B C22B B2B C41B 158.23(16) . . . . ? C20B C21B B2B C22B -168.44(16) . . . . ? C16B C21B B2B C22B 12.4(3) . . . . ? C20B C21B B2B C41B 12.3(2) . . . . ? C16B C21B B2B C41B -166.84(16) . . . . ? C42B C41B B2B C22B -87.74(19) . . . . ? C46B C41B B2B C22B 99.07(19) . . . . ? C42B C41B B2B C21B 91.58(18) . . . . ? C46B C41B B2B C21B -81.61(19) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.437 _refine_diff_density_min -0.285 _refine_diff_density_rms 0.065 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.107 0.119 0.713 86 11 ' ' 2 0.000 0.500 0.500 145 42 ' ' 3 0.106 0.881 0.287 86 11 ' ' _platon_squeeze_details ; ; # The structure contains one relatively large void of 145 \%A^3^ # (electron count = 42) located at (0 0.5 0.5) (and at equivalent positions). # Such voids contain one THF molecule symmetrically constrained to be wholly # disordered over an inversion center. The contribution of such solvent # molecules was then taken out for the final stages of the refinement # using the program SQUEEZE. # For the squeeze refinement #_chemical_formula_moiety # 'C58 H72 B2' #_chemical_formula_sum # 'C58 H72 B2' #_chemical_formula_weight 790.78 #_exptl_crystal_density_diffrn 1.082 #_exptl_crystal_F_000 1720 #_exptl_absorpt_coefficient_mu 0.060 _iucr_refine_instructions_details ; TITL x0871a - SHELXL CELL 0.71073 13.6095 19.4173 19.7515 109.1855 95.4448 96.2210 ZERR 4 0.0002 0.0004 0.0004 0.0018 0.0015 0.0015 LATT 1 SFAC C H B UNIT 232 288 8 TEMP -163 ACTA HTAB BOND BOND $H CONF WPDB L.S. 6 FMAP 2 PLAN 5 OMIT -2 50 OMIT -1 -1 1 OMIT -1 0 1 OMIT -2 3 8 OMIT -1 -1 1 OMIT -1 -1 0 OMIT 1 -1 0 OMIT -1 1 0 OMIT -2 -3 8 OMIT 1 -1 1 WGHT 0.082800 0.692300 FVAR 25.57436 0.55295 PART 0 rem formula unit A C1A 1 0.893832 0.160898 0.151198 11.00000 0.01921 0.01980 = 0.03001 0.00856 0.00106 0.00067 AFIX 43 H1A 2 0.839623 0.184871 0.141628 11.00000 -1.20000 AFIX 0 C2A 1 0.957704 0.142692 0.098116 11.00000 0.01899 0.01790 = 0.03167 0.00563 0.00463 -0.00069 C3A 1 0.996639 0.149464 -0.037179 11.00000 0.02644 0.02390 = 0.03597 0.00902 0.01089 -0.00075 C4A 1 0.964575 0.177514 -0.091690 11.00000 0.04399 0.03699 = 0.03831 0.01603 0.01851 0.00946 AFIX 43 H4A 2 0.921598 0.213936 -0.080536 11.00000 -1.20000 AFIX 0 C5A 1 0.992205 0.154961 -0.160717 11.00000 0.05706 0.04610 = 0.04131 0.01869 0.02076 0.01207 AFIX 43 H5A 2 0.967114 0.174761 -0.195776 11.00000 -1.20000 AFIX 0 C6A 1 1.056116 0.103786 -0.177563 11.00000 0.05855 0.04406 = 0.03822 0.01036 0.02521 0.00793 AFIX 43 H6A 2 1.074566 0.086793 -0.224800 11.00000 -1.20000 AFIX 0 C7A 1 1.093245 0.077315 -0.125188 11.00000 0.04308 0.03310 = 0.04357 0.00778 0.02221 0.00823 AFIX 43 H7A 2 1.139386 0.043230 -0.136769 11.00000 -1.20000 AFIX 0 C8A 1 1.065588 0.098722 -0.055198 11.00000 0.03022 0.02231 = 0.03853 0.00766 0.01081 -0.00235 C9A 1 1.114352 0.067962 -0.005864 11.00000 0.02465 0.02605 = 0.04666 0.00667 0.01358 0.00392 AFIX 43 H9A 2 1.164714 0.040127 -0.025241 11.00000 -1.20000 AFIX 0 C10A 1 1.103018 0.070702 0.061522 11.00000 0.02295 0.02449 = 0.04656 0.00975 0.00844 0.00452 AFIX 43 H10A 2 1.150608 0.047769 0.081475 11.00000 -1.20000 AFIX 0 C11A 1 1.033281 0.101353 0.110599 11.00000 0.02168 0.01994 = 0.03873 0.00922 0.00660 0.00034 C12A 1 1.044792 0.089284 0.176173 11.00000 0.02107 0.02562 = 0.04568 0.01601 0.00645 0.00638 AFIX 43 H12A 2 1.097022 0.063114 0.184587 11.00000 -1.20000 AFIX 0 C13A 1 0.985312 0.112765 0.230522 11.00000 0.02326 0.02273 = 0.03742 0.01498 0.00258 -0.00046 C14A 1 1.016144 0.098700 0.296474 11.00000 0.02628 0.03626 = 0.04782 0.02531 0.00636 0.00919 AFIX 43 H14A 2 1.065244 0.066799 0.291749 11.00000 -1.20000 AFIX 0 C15A 1 0.988996 0.121845 0.362663 11.00000 0.02808 0.04085 = 0.04365 0.02794 -0.00336 0.00303 AFIX 43 H15A 2 1.027033 0.106761 0.396719 11.00000 -1.20000 AFIX 0 C16A 1 0.913080 0.165422 0.393185 11.00000 0.02807 0.02934 = 0.03238 0.01687 -0.00102 -0.00592 C17A 1 0.918520 0.187232 0.468513 11.00000 0.03389 0.03650 = 0.03628 0.01775 -0.00716 -0.00838 AFIX 43 H17A 2 0.971915 0.175354 0.495193 11.00000 -1.20000 AFIX 0 C18A 1 0.849248 0.225261 0.505242 11.00000 0.04802 0.03729 = 0.02438 0.01086 -0.00265 -0.00876 AFIX 43 H18A 2 0.856066 0.240804 0.556571 11.00000 -1.20000 AFIX 0 C19A 1 0.769459 0.240638 0.466569 11.00000 0.04134 0.03359 = 0.02855 0.00750 0.00544 -0.00099 AFIX 43 H19A 2 0.719724 0.265481 0.490938 11.00000 -1.20000 AFIX 0 C20A 1 0.762918 0.219478 0.392171 11.00000 0.03054 0.02936 = 0.02756 0.01053 0.00049 -0.00368 AFIX 43 H20A 2 0.706975 0.229591 0.366369 11.00000 -1.20000 AFIX 0 C21A 1 0.834453 0.183802 0.352497 11.00000 0.02311 0.02285 = 0.03159 0.01080 0.00212 -0.00320 C22A 1 0.901941 0.147272 0.216983 11.00000 0.01793 0.01899 = 0.03032 0.00926 0.00080 -0.00229 C23A 1 0.892673 0.244482 0.043604 11.00000 0.02132 0.02551 = 0.02188 0.00965 0.00574 0.00094 C24A 1 0.947475 0.317461 0.071743 11.00000 0.01843 0.02648 = 0.02668 0.01201 0.00614 0.00321 C25A 1 0.901381 0.376391 0.067251 11.00000 0.02286 0.02367 = 0.03424 0.01127 0.00480 0.00118 AFIX 43 H25A 2 0.939962 0.424069 0.084120 11.00000 -1.20000 AFIX 0 C26A 1 0.801826 0.369362 0.039397 11.00000 0.02300 0.03246 = 0.03074 0.01657 0.00566 0.00638 C27A 1 0.749041 0.299354 0.013992 11.00000 0.01654 0.03703 = 0.02964 0.01630 0.00177 0.00315 AFIX 43 H27A 2 0.680437 0.293064 -0.004626 11.00000 -1.20000 AFIX 0 C28A 1 0.791391 0.236764 0.014183 11.00000 0.02031 0.02943 = 0.02277 0.01071 0.00401 -0.00059 C29A 1 1.060214 0.338509 0.103191 11.00000 0.01737 0.02474 = 0.03713 0.01241 0.00407 0.00084 C30A 1 1.107017 0.280834 0.126823 11.00000 0.01777 0.02773 = 0.04448 0.01134 -0.00053 0.00093 AFIX 137 H30A 2 1.069669 0.268750 0.162488 11.00000 -1.50000 H30B 2 1.176498 0.300389 0.148529 11.00000 -1.50000 H30C 2 1.105001 0.236252 0.084657 11.00000 -1.50000 AFIX 0 C31A 1 1.117614 0.353136 0.045296 11.00000 0.02195 0.04837 = 0.05471 0.02574 0.00983 -0.00256 AFIX 137 H31A 2 1.108668 0.308220 0.002615 11.00000 -1.50000 H31B 2 1.188718 0.367761 0.064432 11.00000 -1.50000 H31C 2 1.092281 0.392809 0.031700 11.00000 -1.50000 AFIX 0 C32A 1 1.075105 0.408654 0.170790 11.00000 0.02551 0.02804 = 0.04728 0.01152 -0.00563 -0.00104 AFIX 137 H32A 2 1.063017 0.450980 0.156252 11.00000 -1.50000 H32B 2 1.143616 0.417135 0.195367 11.00000 -1.50000 H32C 2 1.028158 0.402478 0.203761 11.00000 -1.50000 AFIX 0 C33A 1 0.756681 0.438161 0.038671 11.00000 0.03065 0.03972 = 0.04534 0.02566 0.00791 0.01221 C34A 1 0.811921 0.474537 -0.007311 11.00000 0.05308 0.06584 = 0.09647 0.06222 0.03112 0.02893 AFIX 137 H34A 2 0.782157 0.517952 -0.008488 11.00000 -1.50000 H34B 2 0.806757 0.439407 -0.056677 11.00000 -1.50000 H34C 2 0.882352 0.489629 0.013679 11.00000 -1.50000 AFIX 0 C35A 1 0.646318 0.418872 0.007171 11.00000 0.03717 0.05554 = 0.04829 0.02472 0.00404 0.02268 AFIX 137 H35A 2 0.610068 0.393813 0.035097 11.00000 -1.50000 H35B 2 0.639092 0.386276 -0.043402 11.00000 -1.50000 H35C 2 0.618953 0.464144 0.009599 11.00000 -1.50000 AFIX 0 C36A 1 0.765497 0.492535 0.116019 11.00000 0.04690 0.03368 = 0.06118 0.01693 0.00150 0.01813 AFIX 137 H36A 2 0.728243 0.469518 0.145060 11.00000 -1.50000 H36B 2 0.737991 0.536908 0.115227 11.00000 -1.50000 H36C 2 0.835905 0.506007 0.137316 11.00000 -1.50000 AFIX 0 C37A 1 0.719133 0.163070 -0.022577 11.00000 0.02206 0.03409 = 0.02873 0.01279 -0.00042 -0.00687 C38A 1 0.761509 0.092387 -0.026872 11.00000 0.03515 0.02871 = 0.03432 0.00763 0.00253 -0.01096 AFIX 137 H38A 2 0.782863 0.092984 0.022144 11.00000 -1.50000 H38B 2 0.818846 0.089056 -0.053685 11.00000 -1.50000 H38C 2 0.710039 0.049718 -0.051835 11.00000 -1.50000 AFIX 0 C39A 1 0.684107 0.156455 -0.101156 11.00000 0.04117 0.04533 = 0.03028 0.01297 -0.00412 -0.01506 AFIX 137 H39A 2 0.741839 0.155406 -0.127406 11.00000 -1.50000 H39B 2 0.651161 0.198859 -0.101310 11.00000 -1.50000 H39C 2 0.637016 0.110887 -0.124794 11.00000 -1.50000 AFIX 0 C40A 1 0.629449 0.164133 0.018965 11.00000 0.02516 0.04567 = 0.04138 0.01997 0.00332 -0.00633 AFIX 137 H40A 2 0.581551 0.119165 -0.005503 11.00000 -1.50000 H40B 2 0.597292 0.207315 0.020555 11.00000 -1.50000 H40C 2 0.652145 0.166599 0.068413 11.00000 -1.50000 AFIX 0 C41A 1 0.715096 0.183254 0.235683 11.00000 0.02079 0.02448 = 0.01893 0.00758 0.00661 0.00025 C42A 1 0.634798 0.122928 0.205916 11.00000 0.02157 0.02497 = 0.02130 0.00726 0.00662 0.00125 C43A 1 0.541873 0.135871 0.181405 11.00000 0.02099 0.02795 = 0.02473 0.00846 0.00277 -0.00389 AFIX 43 H43A 2 0.490039 0.095018 0.161536 11.00000 -1.20000 AFIX 0 C44A 1 0.520201 0.204817 0.184186 11.00000 0.02105 0.03350 = 0.02583 0.01462 0.00456 0.00141 C45A 1 0.597659 0.262645 0.214215 11.00000 0.02386 0.02608 = 0.03041 0.01329 0.00712 0.00455 AFIX 43 H45A 2 0.584833 0.310880 0.218313 11.00000 -1.20000 AFIX 0 C46A 1 0.694042 0.254168 0.238959 11.00000 0.02103 0.02510 = 0.02329 0.00942 0.00619 0.00160 C47A 1 0.645123 0.041026 0.192779 11.00000 0.02359 0.02128 = 0.03043 0.00796 0.00580 -0.00193 C48A 1 0.722140 0.028660 0.247210 11.00000 0.03567 0.02366 = 0.03698 0.01383 0.00495 -0.00001 AFIX 137 H48A 2 0.721333 -0.024383 0.236663 11.00000 -1.50000 H48B 2 0.705996 0.051224 0.296238 11.00000 -1.50000 H48C 2 0.788619 0.051186 0.243729 11.00000 -1.50000 AFIX 0 C49A 1 0.546956 -0.004022 0.195850 11.00000 0.03328 0.02438 = 0.05965 0.01316 0.01062 -0.00256 AFIX 137 H49A 2 0.497535 -0.007048 0.155130 11.00000 -1.50000 H49B 2 0.522056 0.019994 0.241475 11.00000 -1.50000 H49C 2 0.558529 -0.053804 0.192907 11.00000 -1.50000 AFIX 0 C50A 1 0.672912 0.008841 0.116201 11.00000 0.04645 0.03125 = 0.03228 0.00651 0.01056 0.00838 AFIX 137 H50A 2 0.736080 0.036292 0.112993 11.00000 -1.50000 H50B 2 0.620219 0.012842 0.080855 11.00000 -1.50000 H50C 2 0.680165 -0.043142 0.105903 11.00000 -1.50000 AFIX 0 C51A 1 0.415730 0.215117 0.155807 11.00000 0.01899 0.04349 = 0.04067 0.02348 0.00289 0.00266 C52A 1 0.381379 0.158855 0.078814 11.00000 0.02510 0.09000 = 0.04398 0.02683 -0.00177 0.00194 AFIX 137 H52A 2 0.315022 0.166094 0.060874 11.00000 -1.50000 H52B 2 0.378540 0.108704 0.080220 11.00000 -1.50000 H52C 2 0.428787 0.166082 0.046511 11.00000 -1.50000 AFIX 0 C53A 1 0.340253 0.200745 0.203905 11.00000 0.02693 0.06148 = 0.04687 0.02612 0.00788 0.01289 AFIX 137 H53A 2 0.359776 0.235622 0.253362 11.00000 -1.50000 H53B 2 0.338670 0.150239 0.204120 11.00000 -1.50000 H53C 2 0.273886 0.207153 0.185094 11.00000 -1.50000 AFIX 0 C54A 1 0.413626 0.291120 0.151488 11.00000 0.02629 0.06970 = 0.12389 0.06739 -0.01625 -0.00310 AFIX 137 H54A 2 0.465035 0.301427 0.123152 11.00000 -1.50000 H54B 2 0.426585 0.327802 0.200417 11.00000 -1.50000 H54C 2 0.347892 0.293487 0.128091 11.00000 -1.50000 AFIX 0 C55A 1 0.767468 0.327850 0.269713 11.00000 0.02396 0.02167 = 0.03307 0.00975 0.00601 0.00042 C56A 1 0.877199 0.321942 0.288994 11.00000 0.02478 0.02480 = 0.04249 0.01161 -0.00081 -0.00408 AFIX 137 H56A 2 0.902208 0.291606 0.245747 11.00000 -1.50000 H56B 2 0.883090 0.299122 0.326404 11.00000 -1.50000 H56C 2 0.916503 0.371318 0.307167 11.00000 -1.50000 AFIX 0 C57A 1 0.731732 0.378414 0.337286 11.00000 0.03579 0.02835 = 0.04662 0.00119 0.01111 -0.00315 AFIX 137 H57A 2 0.773444 0.426847 0.353959 11.00000 -1.50000 H57B 2 0.736771 0.356730 0.375598 11.00000 -1.50000 H57C 2 0.662120 0.384009 0.325526 11.00000 -1.50000 AFIX 0 C58A 1 0.766870 0.365886 0.212837 11.00000 0.03039 0.03407 = 0.05371 0.02415 0.00505 -0.00153 AFIX 137 H58A 2 0.785391 0.332886 0.168088 11.00000 -1.50000 H58B 2 0.814914 0.411446 0.231073 11.00000 -1.50000 H58C 2 0.699921 0.377630 0.203010 11.00000 -1.50000 AFIX 0 B1A 3 0.950143 0.175611 0.035458 11.00000 0.01815 0.02244 = 0.03210 0.00751 0.00187 -0.00475 B2A 3 0.820618 0.170082 0.268562 11.00000 0.02393 0.01536 = 0.03144 0.00811 0.00185 -0.00361 rem formula unit B C1B 1 0.536428 0.335422 0.585301 11.00000 0.02531 0.01985 = 0.02272 0.00804 0.00325 0.00213 AFIX 43 H1B 2 0.495792 0.305750 0.604766 11.00000 -1.20000 AFIX 0 C2B 1 0.493508 0.346390 0.522533 11.00000 0.02582 0.01813 = 0.02202 0.00696 0.00460 0.00455 C3B 1 0.315683 0.318986 0.425522 11.00000 0.02857 0.02041 = 0.02218 0.00777 0.00120 0.00371 C4B 1 0.218054 0.279679 0.406478 11.00000 0.03118 0.02662 = 0.02850 0.01332 -0.00144 0.00167 AFIX 43 H4B 2 0.201365 0.242806 0.427039 11.00000 -1.20000 AFIX 0 C5B 1 0.145403 0.291580 0.359803 11.00000 0.02961 0.03408 = 0.03496 0.01624 -0.00661 0.00158 AFIX 43 H5B 2 0.080496 0.263793 0.349143 11.00000 -1.20000 AFIX 0 C6B 1 0.168171 0.344526 0.328643 11.00000 0.03657 0.03676 = 0.03199 0.01632 -0.00605 0.00748 AFIX 43 H6B 2 0.118363 0.354744 0.297705 11.00000 -1.20000 AFIX 0 C7B 1 0.263533 0.382171 0.342895 11.00000 0.03829 0.03035 = 0.02882 0.01649 -0.00061 0.00652 AFIX 43 H7B 2 0.279363 0.417026 0.319801 11.00000 -1.20000 AFIX 0 C8B 1 0.338648 0.370786 0.390646 11.00000 0.03288 0.02243 = 0.02070 0.00821 0.00365 0.00608 C9B 1 0.436091 0.412673 0.397145 11.00000 0.03687 0.02561 = 0.02420 0.01442 0.00383 0.00475 AFIX 43 H9B 2 0.438863 0.439545 0.364760 11.00000 -1.20000 AFIX 0 C10B 1 0.522970 0.421493 0.439119 11.00000 0.03190 0.02585 = 0.02814 0.01380 0.00671 0.00188 AFIX 43 H10B 2 0.575463 0.451073 0.428524 11.00000 -1.20000 AFIX 0 C11B 1 0.553469 0.395114 0.497554 11.00000 0.02864 0.01903 = 0.02266 0.00602 0.00440 0.00495 C12B 1 0.651196 0.421846 0.531589 11.00000 0.02758 0.02111 = 0.02791 0.00863 0.00577 -0.00001 AFIX 43 H12B 2 0.691270 0.452654 0.512969 11.00000 -1.20000 AFIX 0 C13B 1 0.694351 0.406680 0.590887 11.00000 0.02358 0.02130 = 0.02513 0.00483 0.00025 0.00117 C14B 1 0.799396 0.437160 0.615132 11.00000 0.02879 0.03010 = 0.03356 0.01070 0.00343 -0.00348 AFIX 43 H14B 2 0.824114 0.469547 0.591532 11.00000 -1.20000 AFIX 0 C15B 1 0.868251 0.428855 0.663894 11.00000 0.02296 0.03676 = 0.03630 0.00901 0.00044 -0.00436 AFIX 43 H15B 2 0.932834 0.453785 0.665236 11.00000 -1.20000 AFIX 0 C16B 1 0.864893 0.389839 0.715001 11.00000 0.02610 0.02826 = 0.03091 0.00304 -0.00203 0.00407 C17B 1 0.958183 0.389667 0.752757 11.00000 0.02669 0.04060 = 0.04530 0.00917 -0.00089 0.00493 AFIX 43 H17B 2 1.017005 0.411220 0.740659 11.00000 -1.20000 AFIX 0 C18B 1 0.966641 0.359429 0.806274 11.00000 0.02888 0.04738 = 0.05740 0.01711 -0.01268 0.00623 AFIX 43 H18B 2 1.030501 0.358991 0.830036 11.00000 -1.20000 AFIX 0 C19B 1 0.881392 0.329611 0.825296 11.00000 0.04214 0.04500 = 0.04693 0.02095 -0.01308 0.00734 AFIX 43 H19B 2 0.885989 0.309549 0.863150 11.00000 -1.20000 AFIX 0 C20B 1 0.789399 0.329103 0.789005 11.00000 0.03343 0.03585 = 0.03650 0.01332 -0.00491 0.00236 AFIX 43 H20B 2 0.731555 0.308671 0.803171 11.00000 -1.20000 AFIX 0 C21B 1 0.776807 0.357314 0.732031 11.00000 0.02835 0.02368 = 0.02779 0.00403 -0.00173 0.00506 C22B 1 0.634292 0.364389 0.622114 11.00000 0.02478 0.01888 = 0.02404 0.00471 0.00117 0.00370 C23B 1 0.343098 0.234362 0.505997 11.00000 0.02036 0.02571 = 0.02339 0.01161 -0.00532 0.00167 C24B 1 0.360003 0.161904 0.465264 11.00000 0.02539 0.02482 = 0.02663 0.01203 -0.00588 0.00164 C25B 1 0.312941 0.101756 0.479428 11.00000 0.03239 0.02420 = 0.03649 0.01421 -0.00868 -0.00015 AFIX 43 H25B 2 0.323529 0.053884 0.450898 11.00000 -1.20000 AFIX 0 C26B 1 0.251995 0.107373 0.532236 11.00000 0.02446 0.03630 = 0.04011 0.02422 -0.00642 -0.00254 C27B 1 0.236163 0.177426 0.571072 11.00000 0.02234 0.04471 = 0.03267 0.02231 0.00018 -0.00137 AFIX 43 H27B 2 0.194533 0.183094 0.607939 11.00000 -1.20000 AFIX 0 C28B 1 0.278292 0.240947 0.559076 11.00000 0.02122 0.03294 = 0.02396 0.01446 -0.00322 0.00009 C29B 1 0.421545 0.140351 0.401286 11.00000 0.03318 0.02505 = 0.02911 0.00909 -0.00009 0.00582 C30B 1 0.483371 0.203400 0.387353 11.00000 0.03382 0.03177 = 0.02865 0.00796 0.00785 0.00779 AFIX 137 H30D 2 0.533422 0.229927 0.429650 11.00000 -1.50000 H30E 2 0.439511 0.237319 0.378601 11.00000 -1.50000 H30F 2 0.516920 0.183479 0.344851 11.00000 -1.50000 AFIX 0 C31B 1 0.497206 0.090732 0.413899 11.00000 0.04836 0.03669 = 0.03739 0.01083 0.00315 0.01666 AFIX 137 H31D 2 0.540962 0.116620 0.459726 11.00000 -1.50000 H31E 2 0.537427 0.079005 0.374101 11.00000 -1.50000 H31F 2 0.461344 0.045016 0.415890 11.00000 -1.50000 AFIX 0 C32B 1 0.348226 0.097790 0.331993 11.00000 0.04338 0.03496 = 0.03120 0.00879 0.00025 0.00324 AFIX 137 H32D 2 0.385396 0.082560 0.290711 11.00000 -1.50000 H32E 2 0.300843 0.129657 0.323552 11.00000 -1.50000 H32F 2 0.311772 0.054064 0.337611 11.00000 -1.50000 AFIX 0 C33B 1 0.203010 0.037291 0.543130 11.00000 0.03353 0.04287 = 0.05779 0.03538 -0.00995 -0.00831 C34B 1 0.281547 -0.010980 0.553154 11.00000 0.04623 0.03680 = 0.06211 0.03278 -0.00911 -0.00863 AFIX 137 H34D 2 0.320325 -0.021051 0.512523 11.00000 -1.50000 H34E 2 0.248131 -0.057597 0.554818 11.00000 -1.50000 H34F 2 0.326293 0.014907 0.598516 11.00000 -1.50000 AFIX 0 C35B 1 0.129784 -0.007815 0.474162 11.00000 0.05284 0.05405 = 0.08207 0.04365 -0.02637 -0.02298 AFIX 137 H35D 2 0.079511 0.022092 0.465794 11.00000 -1.50000 H35E 2 0.096761 -0.052356 0.480341 11.00000 -1.50000 H35F 2 0.166613 -0.021805 0.432585 11.00000 -1.50000 AFIX 0 C36B 1 0.146928 0.054474 0.607530 11.00000 0.04716 0.06314 = 0.08230 0.04998 0.01072 -0.00425 AFIX 137 H36D 2 0.193410 0.081974 0.651623 11.00000 -1.50000 H36E 2 0.115552 0.008368 0.611550 11.00000 -1.50000 H36F 2 0.095360 0.084249 0.601283 11.00000 -1.50000 AFIX 0 C37B 1 0.244929 0.313368 0.607095 11.00000 0.02348 0.03920 = 0.02665 0.00959 0.00211 0.00155 C38B 1 0.276558 0.323505 0.686725 11.00000 0.04879 0.05279 = 0.03116 0.01428 0.00390 -0.00872 AFIX 137 H38D 2 0.349183 0.326300 0.695818 11.00000 -1.50000 H38E 2 0.244143 0.281551 0.697644 11.00000 -1.50000 H38F 2 0.256579 0.369149 0.717647 11.00000 -1.50000 AFIX 0 C39B 1 0.130475 0.306308 0.592782 11.00000 0.02699 0.04917 = 0.05151 0.00484 0.00428 0.00422 AFIX 137 H39D 2 0.108733 0.351284 0.623518 11.00000 -1.50000 H39E 2 0.100166 0.263872 0.603929 11.00000 -1.50000 H39F 2 0.109663 0.299275 0.541789 11.00000 -1.50000 AFIX 0 C40B 1 0.286207 0.384407 0.595639 11.00000 0.03360 0.03332 = 0.02965 0.00612 0.00459 0.01000 AFIX 137 H40D 2 0.263502 0.426435 0.630451 11.00000 -1.50000 H40E 2 0.262302 0.381655 0.546295 11.00000 -1.50000 H40F 2 0.359313 0.390732 0.602817 11.00000 -1.50000 AFIX 0 C41B 1 0.581497 0.327653 0.736551 11.00000 0.02480 0.02345 = 0.01935 0.00833 -0.00550 0.00153 C42B 1 0.539918 0.382953 0.788189 11.00000 0.02433 0.02162 = 0.02253 0.00936 -0.00457 -0.00073 C43B 1 0.473811 0.362335 0.830267 11.00000 0.02595 0.02232 = 0.02411 0.00737 -0.00185 0.00142 AFIX 43 H43B 2 0.446115 0.399893 0.863823 11.00000 -1.20000 AFIX 0 C44B 1 0.446339 0.289922 0.825740 11.00000 0.02474 0.02372 = 0.02627 0.01103 -0.00317 -0.00204 C45B 1 0.486739 0.236661 0.774720 11.00000 0.03196 0.01925 = 0.02584 0.00869 -0.00689 -0.00250 AFIX 43 H45B 2 0.468771 0.186501 0.770101 11.00000 -1.20000 AFIX 0 C46B 1 0.552027 0.252694 0.730029 11.00000 0.02924 0.02214 = 0.02071 0.00756 -0.00587 0.00092 C47B 1 0.560219 0.466892 0.799389 11.00000 0.02619 0.02044 = 0.02434 0.00924 0.00024 0.00031 C48B 1 0.489199 0.482641 0.742956 11.00000 0.03450 0.02623 = 0.04289 0.01692 -0.00224 0.00132 AFIX 137 H48D 2 0.501572 0.535208 0.749322 11.00000 -1.50000 H48E 2 0.419984 0.469306 0.749253 11.00000 -1.50000 H48F 2 0.500677 0.453470 0.694246 11.00000 -1.50000 AFIX 0 C49B 1 0.667313 0.494133 0.792838 11.00000 0.03226 0.02312 = 0.04336 0.00776 -0.00006 -0.00131 AFIX 137 H49D 2 0.680376 0.470962 0.743062 11.00000 -1.50000 H49E 2 0.713801 0.481099 0.826076 11.00000 -1.50000 H49F 2 0.676453 0.547811 0.805175 11.00000 -1.50000 AFIX 0 C50B 1 0.541326 0.514591 0.874174 11.00000 0.06493 0.02263 = 0.03468 0.00999 0.01060 0.00041 AFIX 137 H50D 2 0.560559 0.566730 0.880708 11.00000 -1.50000 H50E 2 0.580984 0.502147 0.911412 11.00000 -1.50000 H50F 2 0.470306 0.505519 0.878413 11.00000 -1.50000 AFIX 0 EADP C51B C51' EXYZ C51B C51' SIMU 0.01 C51B > C54' PART 1 C51B 1 0.373924 0.269204 0.873584 21.00000 0.03094 0.02978 = 0.03766 0.01767 0.00147 -0.00339 C52B 1 0.338655 0.331956 0.921457 21.00000 0.06407 0.04675 = 0.08877 0.04285 0.05699 0.02187 AFIX 137 H52D 2 0.395760 0.368067 0.950756 21.00000 -1.50000 H52E 2 0.297532 0.316124 0.953316 21.00000 -1.50000 H52F 2 0.298619 0.354474 0.892946 21.00000 -1.50000 AFIX 0 C53B 1 0.433335 0.230237 0.918380 21.00000 0.03272 0.03679 = 0.03152 0.01867 0.00899 0.00114 AFIX 137 H53D 2 0.488453 0.265678 0.951293 21.00000 -1.50000 H53E 2 0.460095 0.189138 0.885386 21.00000 -1.50000 H53F 2 0.388685 0.211477 0.946533 21.00000 -1.50000 AFIX 0 C54B 1 0.290375 0.210435 0.822929 21.00000 0.02582 0.06626 = 0.05826 0.03787 -0.00385 -0.01461 AFIX 137 H54D 2 0.244000 0.194366 0.851695 21.00000 -1.50000 H54E 2 0.319281 0.168125 0.793998 21.00000 -1.50000 H54F 2 0.254418 0.231234 0.790703 21.00000 -1.50000 AFIX 0 PART 2 SAME C51B > C54B C51' 1 0.373924 0.269204 0.873584 -21.00000 0.03094 0.02978 = 0.03766 0.01767 0.00147 -0.00339 C52' 1 0.363279 0.192534 0.873770 -21.00000 0.04516 0.04237 = 0.05278 0.02619 0.01149 0.00656 AFIX 137 H52G 2 0.340646 0.158208 0.824433 -21.00000 -1.50000 H52H 2 0.314284 0.186308 0.905388 -21.00000 -1.50000 H52I 2 0.427864 0.182362 0.891614 -21.00000 -1.50000 AFIX 0 C53' 1 0.262784 0.282786 0.850455 -21.00000 0.03250 0.05529 = 0.06450 0.03785 0.01382 0.00298 AFIX 137 H53G 2 0.237917 0.249702 0.800955 -21.00000 -1.50000 H53H 2 0.264286 0.334084 0.852744 -21.00000 -1.50000 H53I 2 0.218610 0.272828 0.883609 -21.00000 -1.50000 AFIX 0 C54' 1 0.400954 0.321578 0.955159 -21.00000 0.06581 0.05678 = 0.03735 0.01454 0.01320 -0.02184 AFIX 137 H54G 2 0.350096 0.309919 0.983277 -21.00000 -1.50000 H54H 2 0.403312 0.373038 0.957824 -21.00000 -1.50000 H54I 2 0.466224 0.314270 0.974986 -21.00000 -1.50000 AFIX 0 PART 0 C55B 1 0.585026 0.183948 0.675929 11.00000 0.03972 0.02017 = 0.02404 0.00732 -0.00348 0.00368 C56B 1 0.490468 0.133563 0.629448 11.00000 0.04953 0.02931 = 0.03236 0.00109 -0.00452 -0.00041 AFIX 137 H56D 2 0.453536 0.160704 0.604250 11.00000 -1.50000 H56E 2 0.448222 0.117616 0.660652 11.00000 -1.50000 H56F 2 0.509434 0.090284 0.593844 11.00000 -1.50000 AFIX 0 C57B 1 0.639154 0.140729 0.717107 11.00000 0.05740 0.03656 = 0.03132 0.01288 0.00016 0.01936 AFIX 137 H57D 2 0.595474 0.127257 0.748871 11.00000 -1.50000 H57E 2 0.700483 0.171541 0.746269 11.00000 -1.50000 H57F 2 0.655910 0.095920 0.682352 11.00000 -1.50000 AFIX 0 C58B 1 0.652677 0.197211 0.623059 11.00000 0.05136 0.02565 = 0.02868 0.00497 0.00441 0.00771 AFIX 137 H58D 2 0.667123 0.149868 0.591329 11.00000 -1.50000 H58E 2 0.715207 0.228064 0.650010 11.00000 -1.50000 H58F 2 0.619299 0.222251 0.593764 11.00000 -1.50000 AFIX 0 B1B 3 0.386792 0.302753 0.484539 11.00000 0.02527 0.02092 = 0.02076 0.00691 0.00580 0.00700 B2B 3 0.666193 0.350292 0.694684 11.00000 0.02865 0.01740 = 0.02417 0.00185 -0.00054 0.00331 HKLF 4 REM x0871a - SHELXL REM R1 = 0.0510 for 12870 Fo > 4sig(Fo) and 0.0693 for all 17073 data REM 1148 parameters refined using 114 restraints END WGHT 0.0796 0.7584 REM Highest difference peak 0.437, deepest hole -0.285, 1-sigma level 0.065 Q1 1 0.3785 0.2666 0.2310 11.00000 0.05 0.44 Q2 1 0.3488 0.1572 0.1360 11.00000 0.05 0.37 Q3 1 0.4553 0.4976 0.7996 11.00000 0.05 0.33 Q4 1 0.6180 0.5110 0.8928 11.00000 0.05 0.29 Q5 1 1.1115 0.1291 -0.1379 11.00000 0.05 0.28 ;