# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Anna Balueva' _publ_contact_author_email ANNA@IOPC.KNC.RU _publ_section_title ; P,N-Containing Cyclophanes with Large Helical Hydrophobic Cavities: Prospective Precursors for the Design of a Molecular Reactor ; loop_ _publ_author_name 'Anna Balueva' 'Evamarie Hey-Hawkins' "Svetlana N. Ignat'eva" 'Andrey Karasik' 'Olga Kataeva' ; A.V.Kozlov ; 'D V Kulikov' 'Shamil Latypov' P.Lonnecke 'Oleg G Sinyashin' # Attachment 'BALU1.CIF' data_balu1 _database_code_depnum_ccdc_archive 'CCDC 671993' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H156 N4 P4, C6 H6' _chemical_formula_sum 'C164 H204 N4 P4' _chemical_formula_weight 2355.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.3460(10) _cell_length_b 19.3170(10) _cell_length_c 26.2610(10) _cell_angle_alpha 80.860(10) _cell_angle_beta 73.850(10) _cell_angle_gamma 76.480(10) _cell_volume 7233.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used 628 _cell_measurement_theta_min 4.61 _cell_measurement_theta_max 19.46 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2552 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8141 _exptl_absorpt_correction_T_max 0.9847 _exptl_absorpt_process_details 'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)' _publ_section_references ; !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! These references have to be cited in the publication, because they named software was used for measurement, evaluation of data, solution, refinement and computing the publication material of the structure. They are in ACTACC-format and need to be changed for publication in another journal. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 331-334. Burla, M. C., Caliandro, R.,Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388. Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229. Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565. Farrugia, L. J. (1999). WinGX. J. Appl. Cryst. 32, 837-838. Hall, S. R., Allen, F. H. & Brown, I. D. (1991). Acta Cryst. A47, 655-685. Nonius (1999). COLLECT. Nonius BV, Delft, The Netherlands. Sheldrick, G. M. (1997). SHELX97. Programs for Crystal Structure Analysis (Release 97-2). University of G\"ottingen, Germany. Sheldrick, G. M. (2002). SADABS, Version 2.10, Bruker Analytical X-Ray Systems, Inc.: Madison, WI. Spek, A. L. (2005). PLATON, A Multipurpose Crystallographic Tool. Utrecht University, Utrecht, The Netherlands. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 151059 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 25.40 _reflns_number_total 26405 _reflns_number_gt 18022 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1999)' _computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)' _computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26405 _refine_ls_number_parameters 1573 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0969 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1376 _refine_ls_wR_factor_gt 0.1188 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.005 _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 P1 P -0.16684(4) 0.74423(3) 0.15914(2) 0.02894(13) Uani 1 1 d . . . C2 C -0.12247(15) 0.79732(12) 0.09389(9) 0.0322(5) Uani 1 1 d . . . H2A H -0.1352 0.7776 0.0648 0.039 Uiso 1 1 calc R . . H2B H -0.1568 0.8475 0.0951 0.039 Uiso 1 1 calc R . . N3 N -0.02412(12) 0.79649(9) 0.08195(7) 0.0303(4) Uani 1 1 d . . . C4 C 0.00017(16) 0.85172(12) 0.10370(9) 0.0317(5) Uani 1 1 d . . . H4A H -0.0424 0.8977 0.0979 0.038 Uiso 1 1 calc R . . H4B H 0.0637 0.8574 0.0842 0.038 Uiso 1 1 calc R . . P5 P -0.00548(4) 0.83184(3) 0.17687(2) 0.02830(13) Uani 1 1 d . . . C6 C -0.12438(15) 0.88405(11) 0.20739(9) 0.0307(5) Uani 1 1 d . . . H6A H -0.1190 0.9142 0.2331 0.037 Uiso 1 1 calc R . . H6B H -0.1485 0.9162 0.1790 0.037 Uiso 1 1 calc R . . N7 N -0.19017(13) 0.83845(10) 0.23468(7) 0.0318(4) Uani 1 1 d . . . C8 C -0.23913(16) 0.81808(12) 0.20118(9) 0.0336(5) Uani 1 1 d . . . H8A H -0.2590 0.8605 0.1775 0.040 Uiso 1 1 calc R . . H8B H -0.2955 0.8022 0.2241 0.040 Uiso 1 1 calc R . . C9 C 0.03881(15) 0.73196(11) 0.07190(8) 0.0273(5) Uani 1 1 d . . . C10 C 0.01277(15) 0.67565(12) 0.05614(9) 0.0306(5) Uani 1 1 d . . . H10 H -0.0505 0.6785 0.0575 0.037 Uiso 1 1 calc R . . C11 C 0.07727(16) 0.61603(12) 0.03872(9) 0.0327(5) Uani 1 1 d . . . H11 H 0.0575 0.5794 0.0272 0.039 Uiso 1 1 calc R . . C12 C 0.17042(16) 0.60761(12) 0.03736(9) 0.0309(5) Uani 1 1 d . . . C13 C 0.19413(16) 0.66117(12) 0.05677(9) 0.0326(5) Uani 1 1 d . . . H13 H 0.2564 0.6562 0.0584 0.039 Uiso 1 1 calc R . . C14 C 0.13026(16) 0.72196(12) 0.07391(9) 0.0312(5) Uani 1 1 d . . . H14 H 0.1495 0.7573 0.0872 0.037 Uiso 1 1 calc R . . C15 C 0.24029(16) 0.54361(12) 0.01254(10) 0.0368(6) Uani 1 1 d . . . C16 C 0.2558(2) 0.55908(14) -0.04804(10) 0.0492(7) Uani 1 1 d . . . H16A H 0.3014 0.5197 -0.0654 0.074 Uiso 1 1 calc R . . H16B H 0.2786 0.6038 -0.0599 0.074 Uiso 1 1 calc R . . H16C H 0.1971 0.5637 -0.0576 0.074 Uiso 1 1 calc R . . C17 C 0.33383(17) 0.53372(14) 0.02617(13) 0.0520(7) Uani 1 1 d . . . H17A H 0.3758 0.4914 0.0107 0.078 Uiso 1 1 calc R . . H17B H 0.3245 0.5273 0.0650 0.078 Uiso 1 1 calc R . . H17C H 0.3608 0.5761 0.0115 0.078 Uiso 1 1 calc R . . C18 C 0.20168(16) 0.47521(12) 0.03387(9) 0.0327(5) Uani 1 1 d . . . C19 C 0.19691(18) 0.42683(13) 0.00176(10) 0.0415(6) Uani 1 1 d . . . H19 H 0.2186 0.4354 -0.0358 0.050 Uiso 1 1 calc R . . C20 C 0.16083(19) 0.36562(13) 0.02348(10) 0.0418(6) Uani 1 1 d . . . H20 H 0.1583 0.3334 0.0003 0.050 Uiso 1 1 calc R . . C21 C 0.12875(16) 0.35083(12) 0.07764(9) 0.0332(5) Uani 1 1 d . . . C22 C 0.13556(17) 0.39884(12) 0.11001(9) 0.0358(5) Uani 1 1 d . . . H22 H 0.1156 0.3896 0.1476 0.043 Uiso 1 1 calc R . . C23 C 0.17073(17) 0.45934(12) 0.08850(9) 0.0369(6) Uani 1 1 d . . . H23 H 0.1739 0.4912 0.1117 0.044 Uiso 1 1 calc R . . C24 C 0.08398(17) 0.28664(12) 0.10428(10) 0.0372(6) Uani 1 1 d . . . C25 C -0.01950(18) 0.31472(15) 0.12708(12) 0.0508(7) Uani 1 1 d . . . H25A H -0.0498 0.2744 0.1436 0.076 Uiso 1 1 calc R . . H25B H -0.0473 0.3405 0.0983 0.076 Uiso 1 1 calc R . . H25C H -0.0277 0.3472 0.1539 0.076 Uiso 1 1 calc R . . C26 C 0.0932(2) 0.23319(14) 0.06469(11) 0.0488(7) Uani 1 1 d . . . H26A H 0.1588 0.2167 0.0476 0.073 Uiso 1 1 calc R . . H26B H 0.0604 0.2566 0.0374 0.073 Uiso 1 1 calc R . . H26C H 0.0663 0.1922 0.0837 0.073 Uiso 1 1 calc R . . C27 C 0.13266(16) 0.24774(12) 0.14752(9) 0.0318(5) Uani 1 1 d . . . C28 C 0.22848(17) 0.22731(13) 0.13433(9) 0.0365(6) Uani 1 1 d . . . H28 H 0.2618 0.2367 0.0985 0.044 Uiso 1 1 calc R . . C29 C 0.27694(16) 0.19392(12) 0.17149(9) 0.0349(5) Uani 1 1 d . . . H29 H 0.3426 0.1815 0.1608 0.042 Uiso 1 1 calc R . . C30 C 0.23131(15) 0.17796(11) 0.22466(9) 0.0287(5) Uani 1 1 d . . . C31 C 0.13502(16) 0.19790(13) 0.23784(9) 0.0360(5) Uani 1 1 d . . . H31 H 0.1012 0.1882 0.2735 0.043 Uiso 1 1 calc R . . C32 C 0.08780(17) 0.23160(12) 0.19990(10) 0.0363(6) Uani 1 1 d . . . H32 H 0.0221 0.2441 0.2103 0.044 Uiso 1 1 calc R . . N33 N 0.28036(12) 0.14163(10) 0.26145(7) 0.0294(4) Uani 1 1 d . . . C34 C 0.23422(16) 0.13384(12) 0.31767(8) 0.0310(5) Uani 1 1 d . . . H34A H 0.2720 0.0941 0.3358 0.037 Uiso 1 1 calc R . . H34B H 0.1737 0.1210 0.3218 0.037 Uiso 1 1 calc R . . P35 P 0.21502(4) 0.21716(3) 0.35087(2) 0.02928(13) Uani 1 1 d . . . C36 C 0.32429(15) 0.20287(12) 0.37399(9) 0.0310(5) Uani 1 1 d . . . H36A H 0.3076 0.2109 0.4121 0.037 Uiso 1 1 calc R . . H36B H 0.3573 0.1526 0.3707 0.037 Uiso 1 1 calc R . . N37 N 0.38583(13) 0.24990(10) 0.34395(7) 0.0309(4) Uani 1 1 d . . . C38 C 0.45947(16) 0.22115(13) 0.30010(9) 0.0336(5) Uani 1 1 d . . . H38A H 0.4857 0.1708 0.3109 0.040 Uiso 1 1 calc R . . H38B H 0.5094 0.2487 0.2917 0.040 Uiso 1 1 calc R . . P39 P 0.41759(4) 0.22489(3) 0.23892(2) 0.02905(13) Uani 1 1 d . . . C40 C 0.37944(15) 0.13653(11) 0.24884(9) 0.0290(5) Uani 1 1 d . . . H40A H 0.4080 0.1123 0.2159 0.035 Uiso 1 1 calc R . . H40B H 0.4034 0.1060 0.2780 0.035 Uiso 1 1 calc R . . C41 C 0.35846(15) 0.32278(12) 0.34830(9) 0.0296(5) Uani 1 1 d . . . C42 C 0.28044(17) 0.34953(12) 0.38758(9) 0.0355(5) Uani 1 1 d . . . H42 H 0.2432 0.3177 0.4094 0.043 Uiso 1 1 calc R . . C43 C 0.25651(18) 0.42124(12) 0.39519(9) 0.0382(6) Uani 1 1 d . . . H43 H 0.2035 0.4374 0.4225 0.046 Uiso 1 1 calc R . . C44 C 0.30752(17) 0.47057(12) 0.36407(9) 0.0358(5) Uani 1 1 d . . . C45 C 0.38305(18) 0.44403(13) 0.32455(10) 0.0417(6) Uani 1 1 d . . . H45 H 0.4189 0.4764 0.3022 0.050 Uiso 1 1 calc R . . C46 C 0.40876(17) 0.37244(13) 0.31617(10) 0.0381(6) Uani 1 1 d . . . H46 H 0.4611 0.3568 0.2883 0.046 Uiso 1 1 calc R . . C47 C 0.28220(19) 0.54845(13) 0.37685(11) 0.0440(6) Uani 1 1 d . . . C48 C 0.3236(2) 0.59826(14) 0.32907(13) 0.0607(8) Uani 1 1 d . . . H48A H 0.3040 0.5924 0.2978 0.091 Uiso 1 1 calc R . . H48B H 0.3913 0.5861 0.3215 0.091 Uiso 1 1 calc R . . H48C H 0.3020 0.6480 0.3375 0.091 Uiso 1 1 calc R . . C49 C 0.3241(2) 0.55147(17) 0.42309(14) 0.0667(9) Uani 1 1 d . . . H49A H 0.3136 0.6013 0.4306 0.100 Uiso 1 1 calc R . . H49B H 0.3908 0.5319 0.4132 0.100 Uiso 1 1 calc R . . H49C H 0.2947 0.5232 0.4549 0.100 Uiso 1 1 calc R . . C50 C 0.17709(18) 0.57402(12) 0.39085(10) 0.0382(6) Uani 1 1 d . . . C51 C 0.12587(18) 0.56626(13) 0.35670(10) 0.0392(6) Uani 1 1 d . . . H51 H 0.1565 0.5422 0.3258 0.047 Uiso 1 1 calc R . . C52 C 0.03220(18) 0.59246(13) 0.36654(9) 0.0398(6) Uani 1 1 d . . . H52 H -0.0002 0.5865 0.3421 0.048 Uiso 1 1 calc R . . C53 C -0.01666(18) 0.62771(13) 0.41159(9) 0.0386(6) Uani 1 1 d . . . C54 C 0.0343(2) 0.63457(15) 0.44571(11) 0.0506(7) Uani 1 1 d . . . H54 H 0.0037 0.6580 0.4769 0.061 Uiso 1 1 calc R . . C55 C 0.1285(2) 0.60827(14) 0.43555(11) 0.0500(7) Uani 1 1 d . . . H55 H 0.1608 0.6139 0.4601 0.060 Uiso 1 1 calc R . . C56 C -0.12114(19) 0.65507(14) 0.42161(10) 0.0445(6) Uani 1 1 d . . . C57 C -0.1678(2) 0.58966(17) 0.43453(12) 0.0623(8) Uani 1 1 d . . . H57A H -0.2352 0.6059 0.4432 0.093 Uiso 1 1 calc R . . H57B H -0.1497 0.5593 0.4650 0.093 Uiso 1 1 calc R . . H57C H -0.1482 0.5622 0.4035 0.093 Uiso 1 1 calc R . . C58 C -0.1597(2) 0.70050(17) 0.46914(11) 0.0613(8) Uani 1 1 d . . . H58A H -0.1286 0.7412 0.4624 0.092 Uiso 1 1 calc R . . H58B H -0.1485 0.6711 0.5016 0.092 Uiso 1 1 calc R . . H58C H -0.2264 0.7181 0.4736 0.092 Uiso 1 1 calc R . . C59 C -0.14212(17) 0.70222(13) 0.37194(9) 0.0380(6) Uani 1 1 d . . . C60 C -0.20177(18) 0.69166(14) 0.34439(10) 0.0435(6) Uani 1 1 d . . . H60 H -0.2335 0.6531 0.3569 0.052 Uiso 1 1 calc R . . C61 C -0.21722(17) 0.73500(13) 0.29924(10) 0.0414(6) Uani 1 1 d . . . H61 H -0.2586 0.7252 0.2816 0.050 Uiso 1 1 calc R . . C62 C -0.17331(16) 0.79276(12) 0.27910(9) 0.0328(5) Uani 1 1 d . . . C63 C -0.11308(17) 0.80382(13) 0.30709(9) 0.0369(6) Uani 1 1 d . . . H63 H -0.0812 0.8423 0.2948 0.044 Uiso 1 1 calc R . . C64 C -0.09911(18) 0.76019(13) 0.35195(10) 0.0405(6) Uani 1 1 d . . . H64 H -0.0584 0.7700 0.3701 0.049 Uiso 1 1 calc R . . C65 C -0.25355(15) 0.70168(12) 0.14572(9) 0.0306(5) Uani 1 1 d . . . C66 C -0.24160(16) 0.62649(12) 0.15808(9) 0.0341(5) Uani 1 1 d . . . C67 C -0.30800(16) 0.59206(13) 0.15285(10) 0.0375(6) Uani 1 1 d . . . H67 H -0.2998 0.5417 0.1616 0.045 Uiso 1 1 calc R . . C68 C -0.38513(16) 0.62727(14) 0.13558(10) 0.0383(6) Uani 1 1 d . . . C69 C -0.39439(16) 0.70003(14) 0.12194(10) 0.0394(6) Uani 1 1 d . . . H69 H -0.4463 0.7252 0.1091 0.047 Uiso 1 1 calc R . . C70 C -0.33049(16) 0.73812(13) 0.12630(9) 0.0341(5) Uani 1 1 d . . . C71 C -0.15990(17) 0.58042(13) 0.17745(11) 0.0412(6) Uani 1 1 d . . . H71 H -0.1145 0.6114 0.1744 0.049 Uiso 1 1 calc R . . C72 C -0.1110(2) 0.51920(16) 0.14302(14) 0.0640(9) Uani 1 1 d . . . H72A H -0.1521 0.4854 0.1479 0.096 Uiso 1 1 calc R . . H72B H -0.0543 0.4945 0.1535 0.096 Uiso 1 1 calc R . . H72C H -0.0954 0.5384 0.1055 0.096 Uiso 1 1 calc R . . C73 C -0.1903(2) 0.55254(18) 0.23569(13) 0.0671(9) Uani 1 1 d . . . H73A H -0.2162 0.5930 0.2573 0.101 Uiso 1 1 calc R . . H73B H -0.1368 0.5227 0.2473 0.101 Uiso 1 1 calc R . . H73C H -0.2374 0.5240 0.2401 0.101 Uiso 1 1 calc R . . C74 C -0.45722(18) 0.58571(15) 0.13431(12) 0.0510(7) Uani 1 1 d . . . H74 H -0.4233 0.5361 0.1265 0.061 Uiso 1 1 calc R . . C75 C -0.5071(3) 0.6147(2) 0.09142(17) 0.0930(13) Uani 1 1 d . . . H75A H -0.5458 0.6618 0.0992 0.139 Uiso 1 1 calc R . . H75B H -0.5464 0.5820 0.0900 0.139 Uiso 1 1 calc R . . H75C H -0.4619 0.6193 0.0570 0.139 Uiso 1 1 calc R . . C76 C -0.5227(2) 0.5793(2) 0.18945(15) 0.0769(10) Uani 1 1 d . . . H76A H -0.5597 0.6266 0.1980 0.115 Uiso 1 1 calc R . . H76B H -0.4867 0.5600 0.2159 0.115 Uiso 1 1 calc R . . H76C H -0.5639 0.5471 0.1901 0.115 Uiso 1 1 calc R . . C77 C -0.34778(18) 0.81781(13) 0.10820(11) 0.0447(6) Uani 1 1 d . . . H77 H -0.2965 0.8374 0.1135 0.054 Uiso 1 1 calc R . . C78 C -0.3447(2) 0.83099(18) 0.04865(13) 0.0716(9) Uani 1 1 d . . . H78A H -0.2862 0.8043 0.0284 0.107 Uiso 1 1 calc R . . H78B H -0.3494 0.8822 0.0371 0.107 Uiso 1 1 calc R . . H78C H -0.3966 0.8149 0.0425 0.107 Uiso 1 1 calc R . . C79 C -0.4387(2) 0.85776(16) 0.14119(15) 0.0665(9) Uani 1 1 d . . . H79A H -0.4906 0.8410 0.1356 0.100 Uiso 1 1 calc R . . H79B H -0.4449 0.9092 0.1301 0.100 Uiso 1 1 calc R . . H79C H -0.4389 0.8487 0.1790 0.100 Uiso 1 1 calc R . . C80 C 0.07500(15) 0.88317(11) 0.18694(9) 0.0305(5) Uani 1 1 d . . . C81 C 0.07070(16) 0.95766(12) 0.17398(10) 0.0346(5) Uani 1 1 d . . . C82 C 0.13384(17) 0.98902(13) 0.18616(12) 0.0456(7) Uani 1 1 d . . . H82 H 0.1298 1.0392 0.1777 0.055 Uiso 1 1 calc R . . C83 C 0.20267(18) 0.95053(13) 0.21008(12) 0.0470(7) Uani 1 1 d . . . C84 C 0.20692(18) 0.87801(13) 0.22161(11) 0.0453(6) Uani 1 1 d . . . H84 H 0.2539 0.8505 0.2378 0.054 Uiso 1 1 calc R . . C85 C 0.14549(17) 0.84319(12) 0.21064(10) 0.0387(6) Uani 1 1 d . . . C86 C 0.00212(17) 1.00612(12) 0.14552(10) 0.0381(6) Uani 1 1 d . . . H86 H -0.0432 0.9777 0.1432 0.046 Uiso 1 1 calc R . . C87 C -0.05224(18) 1.07036(13) 0.17622(12) 0.0490(7) Uani 1 1 d . . . H87A H -0.0800 1.0535 0.2131 0.073 Uiso 1 1 calc R . . H87B H -0.1012 1.0970 0.1593 0.073 Uiso 1 1 calc R . . H87C H -0.0103 1.1017 0.1760 0.073 Uiso 1 1 calc R . . C88 C 0.0513(2) 1.03057(14) 0.08873(11) 0.0518(7) Uani 1 1 d . . . H88A H 0.0965 1.0584 0.0898 0.078 Uiso 1 1 calc R . . H88B H 0.0057 1.0604 0.0705 0.078 Uiso 1 1 calc R . . H88C H 0.0833 0.9886 0.0694 0.078 Uiso 1 1 calc R . . C89 C 0.2712(2) 0.98889(15) 0.21983(15) 0.0676(10) Uani 1 1 d . . . H89 H 0.2362 1.0371 0.2305 0.081 Uiso 1 1 calc R . . C90 C 0.3152(4) 0.9525(2) 0.2637(2) 0.136(2) Uani 1 1 d . . . H90A H 0.2670 0.9415 0.2955 0.204 Uiso 1 1 calc R . . H90B H 0.3499 0.9840 0.2720 0.204 Uiso 1 1 calc R . . H90C H 0.3574 0.9080 0.2525 0.204 Uiso 1 1 calc R . . C91 C 0.3445(2) 1.0011(2) 0.1671(2) 0.1036(16) Uani 1 1 d . . . H91A H 0.3878 1.0272 0.1731 0.155 Uiso 1 1 calc R . . H91B H 0.3137 1.0291 0.1402 0.155 Uiso 1 1 calc R . . H91C H 0.3785 0.9548 0.1545 0.155 Uiso 1 1 calc R . . C92 C 0.1599(2) 0.76307(14) 0.22502(15) 0.0684(10) Uani 1 1 d . . . H92 H 0.1104 0.7452 0.2160 0.082 Uiso 1 1 calc R . . C93 C 0.1506(3) 0.7464(2) 0.28569(19) 0.130(2) Uani 1 1 d . . . H93A H 0.1417 0.6971 0.2968 0.194 Uiso 1 1 calc R . . H93B H 0.0973 0.7795 0.3048 0.194 Uiso 1 1 calc R . . H93C H 0.2070 0.7519 0.2938 0.194 Uiso 1 1 calc R . . C94 C 0.2522(3) 0.72473(15) 0.19516(16) 0.0788(11) Uani 1 1 d . . . H94A H 0.2568 0.7339 0.1568 0.118 Uiso 1 1 calc R . . H94B H 0.2586 0.6732 0.2059 0.118 Uiso 1 1 calc R . . H94C H 0.3015 0.7420 0.2033 0.118 Uiso 1 1 calc R . . C95 C 0.12332(16) 0.20126(13) 0.41169(9) 0.0330(5) Uani 1 1 d . . . C96 C 0.13033(17) 0.14249(14) 0.45119(9) 0.0392(6) Uani 1 1 d . . . C97 C 0.0537(2) 0.13492(16) 0.49338(10) 0.0517(7) Uani 1 1 d . . . H97 H 0.0594 0.0954 0.5197 0.062 Uiso 1 1 calc R . . C98 C -0.0297(2) 0.18223(18) 0.49860(11) 0.0572(8) Uani 1 1 d . . . C99 C -0.03578(19) 0.23997(17) 0.46041(11) 0.0523(7) Uani 1 1 d . . . H99 H -0.0927 0.2736 0.4637 0.063 Uiso 1 1 calc R . . C100 C 0.03850(17) 0.25094(14) 0.41718(10) 0.0411(6) Uani 1 1 d . . . C101 C 0.21711(19) 0.08528(13) 0.45042(10) 0.0431(6) Uani 1 1 d . . . H101 H 0.2646 0.0966 0.4172 0.052 Uiso 1 1 calc R . . C102 C 0.2010(2) 0.01071(15) 0.44813(14) 0.0677(9) Uani 1 1 d . . . H10A H 0.1567 -0.0030 0.4809 0.102 Uiso 1 1 calc R . . H10B H 0.2598 -0.0239 0.4445 0.102 Uiso 1 1 calc R . . H10C H 0.1762 0.0113 0.4174 0.102 Uiso 1 1 calc R . . C103 C 0.2570(2) 0.08539(18) 0.49756(12) 0.0651(9) Uani 1 1 d . . . H10D H 0.2682 0.1332 0.4981 0.098 Uiso 1 1 calc R . . H10E H 0.3154 0.0504 0.4941 0.098 Uiso 1 1 calc R . . H10F H 0.2129 0.0727 0.5308 0.098 Uiso 1 1 calc R . . C104 C -0.1120(3) 0.1706(3) 0.54538(15) 0.1002(14) Uani 1 1 d . . . H104 H -0.1029 0.1177 0.5448 0.120 Uiso 1 1 calc R . . C105 C -0.0992(4) 0.1685(4) 0.59458(16) 0.173(3) Uani 1 1 d . . . H10G H -0.1037 0.2173 0.6025 0.259 Uiso 1 1 calc R . . H10H H -0.0379 0.1399 0.5958 0.259 Uiso 1 1 calc R . . H10I H -0.1469 0.1468 0.6210 0.259 Uiso 1 1 calc R . . C106 C -0.2007(2) 0.1894(2) 0.53255(17) 0.0974(13) Uani 1 1 d . . . H10J H -0.2472 0.1711 0.5621 0.146 Uiso 1 1 calc R . . H10K H -0.1963 0.1683 0.5001 0.146 Uiso 1 1 calc R . . H10L H -0.2187 0.2416 0.5267 0.146 Uiso 1 1 calc R . . C107 C 0.02204(18) 0.31574(15) 0.37696(11) 0.0506(7) Uani 1 1 d . . . H107 H 0.0812 0.3159 0.3487 0.061 Uiso 1 1 calc R . . C108 C -0.0518(2) 0.31018(19) 0.35015(13) 0.0734(10) Uani 1 1 d . . . H10M H -0.1109 0.3105 0.3769 0.110 Uiso 1 1 calc R . . H10N H -0.0334 0.2655 0.3332 0.110 Uiso 1 1 calc R . . H10O H -0.0586 0.3509 0.3231 0.110 Uiso 1 1 calc R . . C109 C -0.0026(2) 0.38555(17) 0.40236(14) 0.0686(9) Uani 1 1 d . . . H10P H -0.0100 0.4260 0.3751 0.103 Uiso 1 1 calc R . . H10Q H 0.0470 0.3886 0.4182 0.103 Uiso 1 1 calc R . . H10R H -0.0606 0.3870 0.4302 0.103 Uiso 1 1 calc R . . C110 C 0.52533(15) 0.20935(12) 0.18503(9) 0.0298(5) Uani 1 1 d . . . C111 C 0.53154(16) 0.26100(12) 0.14015(9) 0.0339(5) Uani 1 1 d . . . C112 C 0.61155(16) 0.25362(13) 0.09885(9) 0.0367(6) Uani 1 1 d . . . H112 H 0.6153 0.2889 0.0691 0.044 Uiso 1 1 calc R . . C113 C 0.68577(16) 0.19736(13) 0.09922(9) 0.0348(5) Uani 1 1 d . . . C114 C 0.67820(16) 0.14688(13) 0.14318(9) 0.0359(6) Uani 1 1 d . . . H114 H 0.7286 0.1077 0.1442 0.043 Uiso 1 1 calc R . . C115 C 0.60037(15) 0.15095(12) 0.18575(9) 0.0320(5) Uani 1 1 d . . . C116 C 0.45356(18) 0.32499(13) 0.13413(10) 0.0442(6) Uani 1 1 d . . . H116 H 0.3976 0.3177 0.1633 0.053 Uiso 1 1 calc R . . C117 C 0.4781(2) 0.39415(15) 0.14089(14) 0.0704(9) Uani 1 1 d . . . H11A H 0.5353 0.4011 0.1142 0.106 Uiso 1 1 calc R . . H11B H 0.4872 0.3916 0.1767 0.106 Uiso 1 1 calc R . . H11C H 0.4277 0.4344 0.1361 0.106 Uiso 1 1 calc R . . C118 C 0.4278(2) 0.33090(17) 0.08118(12) 0.0633(9) Uani 1 1 d . . . H11D H 0.4779 0.3453 0.0520 0.095 Uiso 1 1 calc R . . H11E H 0.3706 0.3667 0.0818 0.095 Uiso 1 1 calc R . . H11F H 0.4183 0.2844 0.0758 0.095 Uiso 1 1 calc R . . C119 C 0.77213(17) 0.19180(15) 0.05374(10) 0.0444(7) Uani 1 1 d . . . H119 H 0.7546 0.2214 0.0219 0.053 Uiso 1 1 calc R . . C120 C 0.84494(18) 0.22340(17) 0.06639(11) 0.0548(8) Uani 1 1 d . . . H12A H 0.8196 0.2736 0.0730 0.082 Uiso 1 1 calc R . . H12B H 0.8997 0.2206 0.0361 0.082 Uiso 1 1 calc R . . H12C H 0.8624 0.1964 0.0981 0.082 Uiso 1 1 calc R . . C121 C 0.8121(2) 0.11585(18) 0.03879(12) 0.0653(9) Uani 1 1 d . . . H12D H 0.8335 0.0860 0.0685 0.098 Uiso 1 1 calc R . . H12E H 0.8643 0.1162 0.0072 0.098 Uiso 1 1 calc R . . H12F H 0.7642 0.0964 0.0310 0.098 Uiso 1 1 calc R . . C122 C 0.60212(17) 0.08925(13) 0.22970(9) 0.0393(6) Uani 1 1 d . . . H122 H 0.5412 0.0981 0.2567 0.047 Uiso 1 1 calc R . . C123 C 0.6772(2) 0.08559(19) 0.25817(12) 0.0669(10) Uani 1 1 d . . . H12G H 0.7382 0.0753 0.2331 0.100 Uiso 1 1 calc R . . H12H H 0.6728 0.0476 0.2878 0.100 Uiso 1 1 calc R . . H12I H 0.6690 0.1315 0.2720 0.100 Uiso 1 1 calc R . . C124 C 0.6114(2) 0.01809(14) 0.20819(12) 0.0627(9) Uani 1 1 d . . . H12J H 0.5617 0.0218 0.1906 0.094 Uiso 1 1 calc R . . H12K H 0.6068 -0.0200 0.2377 0.094 Uiso 1 1 calc R . . H12L H 0.6715 0.0069 0.1825 0.094 Uiso 1 1 calc R . . C1A C -0.2277(4) 0.2703(4) 0.2745(3) 0.144(2) Uani 1 1 d . . . H1A H -0.1873 0.2339 0.2904 0.172 Uiso 1 1 calc R . . C1B C -0.2416(4) 0.2637(4) 0.2261(3) 0.1220(18) Uani 1 1 d . . . H1B H -0.2125 0.2219 0.2083 0.146 Uiso 1 1 calc R . . C1C C -0.2963(5) 0.3166(5) 0.2049(2) 0.1223(19) Uani 1 1 d . . . H1C H -0.3050 0.3119 0.1713 0.147 Uiso 1 1 calc R . . C1D C -0.3391(4) 0.3749(4) 0.2271(3) 0.133(2) Uani 1 1 d . . . H1D H -0.3773 0.4112 0.2096 0.160 Uiso 1 1 calc R . . C1E C -0.3294(4) 0.3839(4) 0.2748(3) 0.146(2) Uani 1 1 d . . . H1E H -0.3607 0.4263 0.2913 0.175 Uiso 1 1 calc R . . C1F C -0.2734(3) 0.3306(2) 0.29916(14) 0.148(3) Uani 1 1 d . . . H1F H -0.2665 0.3357 0.3331 0.177 Uiso 1 1 calc R . . C2A C -0.0259(3) 1.0798(2) 0.37371(14) 0.1013(14) Uani 1 1 d R . . H2A1 H 0.0064 1.1054 0.3878 0.122 Uiso 1 1 calc R . . C2B C -0.1180(3) 1.0960(2) 0.38410(18) 0.1014(14) Uani 1 1 d . . . H2B1 H -0.1516 1.1342 0.4049 0.122 Uiso 1 1 calc R . . C2C C -0.1648(3) 1.0575(3) 0.36481(19) 0.1072(15) Uani 1 1 d . . . H2C H -0.2304 1.0693 0.3722 0.129 Uiso 1 1 calc R . . C2D C -0.1175(3) 1.0034(2) 0.33556(15) 0.0805(11) Uani 1 1 d . . . H2D H -0.1501 0.9760 0.3233 0.097 Uiso 1 1 calc R . . C2E C -0.0247(3) 0.9875(2) 0.32351(17) 0.0881(12) Uani 1 1 d . . . H2E H 0.0084 0.9499 0.3020 0.106 Uiso 1 1 calc R . . C2F C 0.0214(3) 1.0259(3) 0.3424(2) 0.1196(18) Uani 1 1 d . . . H2F H 0.0872 1.0150 0.3339 0.144 Uiso 1 1 calc R . . C3A C -0.3937(3) 0.9776(3) 0.39771(17) 0.0941(13) Uani 1 1 d . . . H3A H -0.3589 0.9948 0.4160 0.113 Uiso 1 1 calc R . . C3B C -0.3576(3) 0.9154(3) 0.37398(19) 0.0974(16) Uani 1 1 d . . . H3B H -0.2977 0.8891 0.3758 0.117 Uiso 1 1 calc R . . C3C C -0.4075(3) 0.8918(2) 0.34800(15) 0.0881(12) Uani 1 1 d . . . H3C H -0.3826 0.8487 0.3314 0.106 Uiso 1 1 calc R . . C3D C -0.4926(3) 0.9288(2) 0.34542(14) 0.0745(10) Uani 1 1 d . . . H3D H -0.5274 0.9118 0.3270 0.089 Uiso 1 1 calc R . . C3E C -0.5285(2) 0.99017(18) 0.36911(14) 0.0693(9) Uani 1 1 d . . . H3E H -0.5886 1.0160 0.3674 0.083 Uiso 1 1 calc R . . C3F C -0.4793(3) 1.0147(2) 0.39502(15) 0.0796(10) Uani 1 1 d . . . H3F H -0.5045 1.0580 0.4114 0.096 Uiso 1 1 calc R . . C4A C 0.5807(6) 0.0591(4) 0.0152(3) 0.151(2) Uani 1 1 d . . . H4A1 H 0.5572 0.0216 0.0392 0.181 Uiso 1 1 calc R . . C4B C 0.5476(4) 0.1274(4) 0.0256(2) 0.1147(16) Uani 1 1 d . . . H4B1 H 0.5025 0.1384 0.0578 0.138 Uiso 1 1 calc R . . C4C C 0.5776(4) 0.1793(3) -0.0088(2) 0.1011(14) Uani 1 1 d . . . H4C H 0.5523 0.2276 -0.0018 0.121 Uiso 1 1 calc R . . C4D C 0.6425(4) 0.1653(3) -0.0531(2) 0.1052(14) Uani 1 1 d . . . H4D H 0.6631 0.2039 -0.0771 0.126 Uiso 1 1 calc R . . C4E C 0.6798(4) 0.0980(4) -0.0650(2) 0.1164(17) Uani 1 1 d . . . H4E H 0.7269 0.0888 -0.0968 0.140 Uiso 1 1 calc R . . C4F C 0.6494(6) 0.0435(3) -0.0310(3) 0.157(3) Uani 1 1 d . . . H4F H 0.6745 -0.0047 -0.0385 0.189 Uiso 1 1 calc R . . C5A C 0.4089(4) 0.5265(3) 0.6075(3) 0.109(2) Uani 0.541(3) 1 d PG A 1 H5A H 0.4430 0.4952 0.6301 0.130 Uiso 0.541(3) 1 calc PR A 1 C5B C 0.3257(5) 0.5132(4) 0.6040(3) 0.109(4) Uani 0.541(3) 1 d PG A 1 H5B H 0.3029 0.4729 0.6241 0.131 Uiso 0.541(3) 1 calc PR A 1 C5C C 0.2757(4) 0.5589(5) 0.5709(3) 0.1020(18) Uani 0.541(3) 1 d PG A 1 H5C H 0.2188 0.5498 0.5685 0.122 Uiso 0.541(3) 1 calc PR A 1 C5D C 0.3090(5) 0.6179(4) 0.5414(3) 0.082(2) Uani 0.541(3) 1 d PG A 1 H5D H 0.2748 0.6492 0.5188 0.098 Uiso 0.541(3) 1 calc PR A 1 C5E C 0.3922(6) 0.6312(3) 0.5449(3) 0.105(2) Uani 0.541(3) 1 d PG A 1 H5E H 0.4149 0.6715 0.5247 0.126 Uiso 0.541(3) 1 calc PR A 1 C5F C 0.4421(4) 0.5855(3) 0.5780(3) 0.109(2) Uani 0.541(3) 1 d PG A 1 H5F H 0.4990 0.5946 0.5804 0.131 Uiso 0.541(3) 1 calc PR A 1 C5AB C 0.4419(5) 0.5089(4) 0.5429(3) 0.109(2) Uani 0.459(3) 1 d PG A 2 H5AB H 0.4893 0.4672 0.5377 0.130 Uiso 0.459(3) 1 calc PR A 2 C5BB C 0.3534(6) 0.5035(5) 0.5733(4) 0.109(4) Uani 0.459(3) 1 d PG A 2 H5BB H 0.3402 0.4580 0.5888 0.131 Uiso 0.459(3) 1 calc PR A 2 C5CB C 0.2841(4) 0.5645(6) 0.5809(4) 0.1020(18) Uani 0.459(3) 1 d PG A 2 H5CB H 0.2236 0.5608 0.6017 0.122 Uiso 0.459(3) 1 calc PR A 2 C5DB C 0.3034(6) 0.6311(5) 0.5581(4) 0.082(2) Uani 0.459(3) 1 d PG A 2 H5DB H 0.2560 0.6728 0.5633 0.098 Uiso 0.459(3) 1 calc PR A 2 C5EB C 0.3919(8) 0.6365(4) 0.5277(3) 0.105(2) Uani 0.459(3) 1 d PG A 2 H5EB H 0.4051 0.6820 0.5121 0.126 Uiso 0.459(3) 1 calc PR A 2 C5FB C 0.4612(5) 0.5754(4) 0.5201(3) 0.109(2) Uani 0.459(3) 1 d PG A 2 H5FB H 0.5217 0.5792 0.4993 0.131 Uiso 0.459(3) 1 calc PR A 2 C6A C 0.4584(3) 0.2469(2) 0.45908(18) 0.0951(13) Uani 1 1 d . . . H6A1 H 0.4044 0.2818 0.4564 0.114 Uiso 1 1 calc R . . C6B C 0.5343(3) 0.2397(2) 0.41639(15) 0.0876(12) Uani 1 1 d . . . H6B1 H 0.5327 0.2697 0.3842 0.105 Uiso 1 1 calc R . . C6C C 0.6114(3) 0.1902(2) 0.41984(16) 0.0888(11) Uani 1 1 d . . . H6C H 0.6638 0.1854 0.3901 0.107 Uiso 1 1 calc R . . C6D C 0.6136(3) 0.1470(2) 0.46629(18) 0.0944(12) Uani 1 1 d . . . H6D H 0.6678 0.1123 0.4691 0.113 Uiso 1 1 calc R . . C6E C 0.5381(4) 0.1540(2) 0.50848(17) 0.0978(13) Uani 1 1 d . . . H6E H 0.5394 0.1236 0.5406 0.117 Uiso 1 1 calc R . . C6F C 0.4608(3) 0.2041(3) 0.50511(17) 0.1002(14) Uani 1 1 d . . . H6F H 0.4085 0.2091 0.5349 0.120 Uiso 1 1 calc R . . C7A C -0.5356(3) 0.7470(2) 0.28364(17) 0.0879(12) Uani 1 1 d . . . H7A H -0.5567 0.7707 0.2534 0.105 Uiso 1 1 calc R . . C7B C -0.4585(3) 0.6949(2) 0.27698(15) 0.0790(11) Uani 1 1 d . . . H7B H -0.4252 0.6822 0.2423 0.095 Uiso 1 1 calc R . . C7C C -0.4293(3) 0.6610(2) 0.32049(19) 0.0908(12) Uani 1 1 d . . . H7C H -0.3762 0.6234 0.3166 0.109 Uiso 1 1 calc R . . C7D C -0.4773(3) 0.6813(3) 0.37050(17) 0.0929(12) Uani 1 1 d . . . H7D H -0.4569 0.6581 0.4011 0.111 Uiso 1 1 calc R . . C7E C -0.5525(3) 0.7338(2) 0.37561(17) 0.0885(12) Uani 1 1 d . . . H7E H -0.5846 0.7485 0.4099 0.106 Uiso 1 1 calc R . . C7F C -0.5831(3) 0.7660(2) 0.33285(19) 0.0913(12) Uani 1 1 d . . . H7F H -0.6380 0.8019 0.3371 0.110 Uiso 1 1 calc R . . C8A C 0.0679(3) 0.5350(2) 0.22711(14) 0.0762(10) Uani 1 1 d . . . H8A1 H 0.0092 0.5648 0.2269 0.091 Uiso 1 1 calc R . . C8B C 0.1454(3) 0.5614(2) 0.20581(14) 0.0765(10) Uani 1 1 d . . . H8B1 H 0.1413 0.6096 0.1904 0.092 Uiso 1 1 calc R . . C8C C 0.2285(3) 0.5196(3) 0.20632(17) 0.0916(14) Uani 1 1 d . . . H8C H 0.2831 0.5384 0.1909 0.110 Uiso 1 1 calc R . . C8D C 0.2355(3) 0.4495(3) 0.22914(18) 0.0982(15) Uani 1 1 d . . . H8D H 0.2940 0.4201 0.2305 0.118 Uiso 1 1 calc R . . C8E C 0.1553(4) 0.4232(3) 0.24986(15) 0.0980(14) Uani 1 1 d . . . H8E H 0.1579 0.3749 0.2649 0.118 Uiso 1 1 calc R . . C8F C 0.0730(3) 0.4669(3) 0.24859(16) 0.0934(13) Uani 1 1 d . . . H8F H 0.0176 0.4490 0.2632 0.112 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0245(3) 0.0270(3) 0.0358(3) -0.0045(2) -0.0084(2) -0.0044(2) C2 0.0301(12) 0.0290(12) 0.0364(13) -0.0039(10) -0.0092(10) -0.0025(10) N3 0.0285(10) 0.0254(10) 0.0365(11) -0.0054(8) -0.0058(8) -0.0056(8) C4 0.0329(13) 0.0247(12) 0.0354(13) -0.0030(10) -0.0046(10) -0.0062(10) P5 0.0286(3) 0.0209(3) 0.0347(3) -0.0031(2) -0.0069(3) -0.0047(2) C6 0.0300(12) 0.0251(11) 0.0364(13) -0.0069(10) -0.0065(10) -0.0037(10) N7 0.0271(10) 0.0318(10) 0.0368(11) -0.0077(9) -0.0047(8) -0.0073(8) C8 0.0275(12) 0.0333(13) 0.0388(13) -0.0058(10) -0.0064(10) -0.0044(10) C9 0.0301(12) 0.0268(11) 0.0241(11) -0.0016(9) -0.0046(9) -0.0070(10) C10 0.0257(12) 0.0320(12) 0.0352(12) -0.0028(10) -0.0086(10) -0.0072(10) C11 0.0348(13) 0.0290(12) 0.0378(13) -0.0067(10) -0.0111(10) -0.0088(10) C12 0.0321(13) 0.0286(12) 0.0302(12) 0.0000(10) -0.0060(10) -0.0069(10) C13 0.0274(12) 0.0337(13) 0.0373(13) -0.0003(10) -0.0100(10) -0.0076(10) C14 0.0342(13) 0.0280(12) 0.0340(12) -0.0034(10) -0.0090(10) -0.0107(10) C15 0.0335(13) 0.0296(13) 0.0427(14) -0.0056(11) -0.0038(11) -0.0031(10) C16 0.0558(18) 0.0358(14) 0.0429(15) -0.0055(12) 0.0079(13) -0.0069(13) C17 0.0330(15) 0.0359(15) 0.083(2) -0.0111(14) -0.0106(14) 0.0001(12) C18 0.0324(13) 0.0270(12) 0.0366(13) -0.0044(10) -0.0093(10) -0.0003(10) C19 0.0540(16) 0.0376(14) 0.0326(13) -0.0018(11) -0.0116(12) -0.0093(12) C20 0.0587(17) 0.0333(13) 0.0405(14) -0.0063(11) -0.0209(13) -0.0111(12) C21 0.0364(13) 0.0280(12) 0.0377(13) 0.0011(10) -0.0175(11) -0.0040(10) C22 0.0454(15) 0.0321(13) 0.0312(12) -0.0013(10) -0.0141(11) -0.0065(11) C23 0.0476(15) 0.0285(12) 0.0376(14) -0.0087(10) -0.0145(11) -0.0054(11) C24 0.0418(14) 0.0318(13) 0.0431(14) 0.0010(11) -0.0197(12) -0.0092(11) C25 0.0414(16) 0.0484(16) 0.0665(19) 0.0078(14) -0.0270(14) -0.0090(13) C26 0.0667(19) 0.0399(15) 0.0520(16) 0.0033(12) -0.0301(14) -0.0214(14) C27 0.0360(13) 0.0259(12) 0.0367(13) -0.0013(10) -0.0148(11) -0.0070(10) C28 0.0401(14) 0.0376(13) 0.0296(12) -0.0006(10) -0.0088(11) -0.0054(11) C29 0.0287(13) 0.0375(13) 0.0348(13) -0.0029(11) -0.0059(10) -0.0025(10) C30 0.0319(12) 0.0241(11) 0.0312(12) -0.0036(9) -0.0090(10) -0.0061(10) C31 0.0329(13) 0.0411(14) 0.0321(13) -0.0003(11) -0.0055(10) -0.0089(11) C32 0.0287(13) 0.0367(13) 0.0432(14) -0.0025(11) -0.0107(11) -0.0048(10) N33 0.0286(10) 0.0335(10) 0.0261(10) -0.0016(8) -0.0068(8) -0.0069(8) C34 0.0332(13) 0.0302(12) 0.0305(12) 0.0016(10) -0.0097(10) -0.0093(10) P35 0.0289(3) 0.0285(3) 0.0287(3) -0.0002(2) -0.0056(2) -0.0060(2) C36 0.0348(13) 0.0270(12) 0.0315(12) -0.0024(10) -0.0092(10) -0.0058(10) N37 0.0303(10) 0.0287(10) 0.0331(10) -0.0039(8) -0.0046(8) -0.0082(8) C38 0.0279(12) 0.0347(13) 0.0384(13) -0.0062(11) -0.0080(10) -0.0052(10) P39 0.0265(3) 0.0269(3) 0.0306(3) -0.0010(2) -0.0052(2) -0.0028(2) C40 0.0292(12) 0.0274(12) 0.0289(12) -0.0028(9) -0.0073(10) -0.0029(10) C41 0.0316(12) 0.0307(12) 0.0283(12) -0.0010(10) -0.0101(10) -0.0079(10) C42 0.0417(14) 0.0302(13) 0.0324(13) 0.0004(10) -0.0030(11) -0.0129(11) C43 0.0444(15) 0.0323(13) 0.0335(13) -0.0038(10) -0.0031(11) -0.0068(11) C44 0.0419(14) 0.0292(12) 0.0393(13) 0.0006(11) -0.0160(11) -0.0088(11) C45 0.0432(15) 0.0362(14) 0.0454(15) 0.0053(12) -0.0083(12) -0.0169(12) C46 0.0345(14) 0.0379(14) 0.0383(14) -0.0013(11) -0.0015(11) -0.0109(11) C47 0.0518(16) 0.0289(13) 0.0564(16) -0.0023(12) -0.0205(13) -0.0108(12) C48 0.0554(19) 0.0327(15) 0.090(2) 0.0063(15) -0.0143(17) -0.0150(13) C49 0.069(2) 0.0544(19) 0.093(2) -0.0210(17) -0.0431(19) -0.0081(16) C50 0.0538(16) 0.0235(12) 0.0412(14) -0.0015(11) -0.0171(12) -0.0102(11) C51 0.0515(16) 0.0322(13) 0.0340(13) -0.0071(11) -0.0106(12) -0.0060(12) C52 0.0514(16) 0.0371(14) 0.0332(13) -0.0049(11) -0.0136(12) -0.0085(12) C53 0.0522(16) 0.0312(13) 0.0300(13) 0.0001(10) -0.0067(11) -0.0102(12) C54 0.067(2) 0.0473(16) 0.0379(15) -0.0157(12) -0.0129(14) -0.0043(14) C55 0.065(2) 0.0440(16) 0.0495(16) -0.0141(13) -0.0268(14) -0.0062(14) C56 0.0486(16) 0.0473(16) 0.0319(13) -0.0026(12) -0.0007(12) -0.0105(13) C57 0.064(2) 0.063(2) 0.0539(18) 0.0181(15) -0.0079(15) -0.0268(16) C58 0.0602(19) 0.074(2) 0.0365(15) -0.0102(14) 0.0045(14) -0.0038(16) C59 0.0388(14) 0.0377(14) 0.0317(13) -0.0056(11) 0.0021(11) -0.0082(11) C60 0.0441(15) 0.0418(15) 0.0438(15) -0.0013(12) -0.0016(12) -0.0202(12) C61 0.0394(14) 0.0449(15) 0.0433(15) -0.0056(12) -0.0084(12) -0.0169(12) C62 0.0301(13) 0.0325(13) 0.0339(13) -0.0092(10) -0.0018(10) -0.0059(10) C63 0.0407(14) 0.0321(13) 0.0392(14) -0.0058(11) -0.0065(11) -0.0123(11) C64 0.0436(15) 0.0443(15) 0.0375(14) -0.0072(12) -0.0107(11) -0.0133(12) C65 0.0259(12) 0.0312(12) 0.0355(13) -0.0069(10) -0.0078(10) -0.0047(10) C66 0.0288(13) 0.0311(13) 0.0422(14) -0.0096(11) -0.0075(10) -0.0033(10) C67 0.0315(13) 0.0318(13) 0.0502(15) -0.0119(11) -0.0081(11) -0.0053(11) C68 0.0299(13) 0.0440(15) 0.0442(14) -0.0166(12) -0.0066(11) -0.0086(11) C69 0.0282(13) 0.0469(15) 0.0453(15) -0.0104(12) -0.0142(11) -0.0018(11) C70 0.0283(12) 0.0369(13) 0.0377(13) -0.0069(11) -0.0106(10) -0.0031(10) C71 0.0323(13) 0.0287(13) 0.0651(17) -0.0027(12) -0.0179(12) -0.0057(11) C72 0.0432(17) 0.0469(17) 0.097(2) -0.0187(17) -0.0191(16) 0.0102(14) C73 0.061(2) 0.069(2) 0.069(2) 0.0082(17) -0.0300(17) -0.0033(17) C74 0.0359(15) 0.0498(16) 0.075(2) -0.0255(15) -0.0150(14) -0.0104(13) C75 0.100(3) 0.091(3) 0.127(3) -0.009(2) -0.078(3) -0.039(2) C76 0.051(2) 0.087(3) 0.098(3) -0.027(2) 0.0000(18) -0.0352(18) C77 0.0366(14) 0.0373(14) 0.0620(17) 0.0032(13) -0.0229(13) -0.0039(11) C78 0.077(2) 0.070(2) 0.071(2) 0.0183(18) -0.0366(19) -0.0163(18) C79 0.0437(17) 0.0427(17) 0.110(3) -0.0130(17) -0.0212(17) 0.0042(14) C80 0.0271(12) 0.0236(11) 0.0403(13) -0.0055(10) -0.0081(10) -0.0029(9) C81 0.0296(13) 0.0227(11) 0.0521(15) -0.0069(11) -0.0126(11) -0.0012(10) C82 0.0402(15) 0.0206(12) 0.081(2) -0.0116(12) -0.0241(14) 0.0001(11) C83 0.0383(15) 0.0330(14) 0.078(2) -0.0204(13) -0.0270(14) 0.0015(11) C84 0.0374(15) 0.0374(14) 0.0647(18) -0.0044(13) -0.0264(13) 0.0012(12) C85 0.0349(14) 0.0295(13) 0.0522(15) 0.0013(11) -0.0160(12) -0.0047(11) C86 0.0343(13) 0.0229(12) 0.0590(16) -0.0006(11) -0.0180(12) -0.0041(10) C87 0.0403(15) 0.0286(13) 0.075(2) -0.0021(13) -0.0206(14) 0.0038(11) C88 0.0512(17) 0.0373(15) 0.0655(19) 0.0037(13) -0.0185(14) -0.0075(13) C89 0.0538(19) 0.0404(16) 0.126(3) -0.0380(18) -0.047(2) 0.0056(14) C90 0.168(5) 0.052(2) 0.257(6) -0.024(3) -0.177(5) -0.001(3) C91 0.052(2) 0.101(3) 0.176(5) -0.069(3) -0.017(3) -0.028(2) C92 0.0522(19) 0.0331(15) 0.129(3) 0.0294(17) -0.054(2) -0.0152(14) C93 0.080(3) 0.110(3) 0.138(4) 0.083(3) -0.003(3) 0.005(3) C94 0.089(3) 0.0277(15) 0.123(3) -0.0090(18) -0.045(2) 0.0040(16) C95 0.0320(13) 0.0399(13) 0.0275(12) -0.0025(10) -0.0044(10) -0.0123(11) C96 0.0420(15) 0.0451(15) 0.0330(13) -0.0017(11) -0.0082(11) -0.0165(12) C97 0.0519(18) 0.0615(18) 0.0383(15) 0.0084(13) -0.0051(13) -0.0213(15) C98 0.0435(17) 0.084(2) 0.0394(16) -0.0019(15) 0.0017(13) -0.0217(16) C99 0.0350(15) 0.070(2) 0.0454(16) -0.0108(15) -0.0030(12) -0.0038(14) C100 0.0345(14) 0.0511(16) 0.0361(14) -0.0072(12) -0.0063(11) -0.0069(12) C101 0.0494(16) 0.0399(14) 0.0384(14) 0.0086(11) -0.0107(12) -0.0146(12) C102 0.078(2) 0.0440(17) 0.075(2) 0.0067(16) -0.0096(18) -0.0213(16) C103 0.069(2) 0.072(2) 0.0528(18) 0.0094(16) -0.0273(16) -0.0078(17) C104 0.059(2) 0.163(4) 0.061(2) 0.005(2) 0.0154(18) -0.035(3) C105 0.105(4) 0.345(10) 0.046(3) 0.021(4) 0.016(2) -0.073(5) C106 0.055(2) 0.116(3) 0.101(3) 0.015(3) 0.012(2) -0.030(2) C107 0.0358(15) 0.0590(18) 0.0439(15) -0.0015(13) -0.0040(12) 0.0067(13) C108 0.074(2) 0.081(2) 0.063(2) -0.0120(18) -0.0314(18) 0.0106(19) C109 0.070(2) 0.0559(19) 0.076(2) -0.0011(17) -0.0228(18) -0.0026(17) C110 0.0265(12) 0.0307(12) 0.0307(12) -0.0013(10) -0.0054(9) -0.0060(10) C111 0.0326(13) 0.0311(13) 0.0357(13) 0.0039(10) -0.0094(10) -0.0058(10) C112 0.0352(14) 0.0392(14) 0.0328(13) 0.0099(11) -0.0091(11) -0.0101(11) C113 0.0284(13) 0.0482(15) 0.0276(12) 0.0008(11) -0.0064(10) -0.0107(11) C114 0.0277(12) 0.0407(14) 0.0346(13) 0.0023(11) -0.0079(10) -0.0017(10) C115 0.0287(12) 0.0326(12) 0.0310(12) 0.0004(10) -0.0062(10) -0.0031(10) C116 0.0411(15) 0.0331(14) 0.0453(15) 0.0123(11) -0.0039(12) -0.0012(11) C117 0.078(2) 0.0373(16) 0.088(2) -0.0043(16) -0.0206(19) 0.0025(16) C118 0.0529(18) 0.0587(19) 0.072(2) 0.0128(16) -0.0283(16) 0.0035(15) C119 0.0310(14) 0.0667(18) 0.0299(13) 0.0089(12) -0.0063(11) -0.0095(13) C120 0.0371(15) 0.072(2) 0.0505(17) 0.0198(15) -0.0113(13) -0.0185(14) C121 0.0479(18) 0.091(2) 0.0473(17) -0.0202(17) 0.0054(14) -0.0060(17) C122 0.0295(13) 0.0382(14) 0.0361(13) 0.0082(11) 0.0000(10) 0.0027(11) C123 0.0404(16) 0.096(3) 0.0516(18) 0.0320(17) -0.0173(14) -0.0083(16) C124 0.066(2) 0.0325(15) 0.0637(19) 0.0043(14) 0.0085(16) 0.0054(14) C1A 0.116(5) 0.184(7) 0.121(5) 0.027(4) -0.029(4) -0.040(4) C1B 0.120(5) 0.124(5) 0.117(5) -0.032(4) 0.013(4) -0.053(4) C1C 0.136(5) 0.163(6) 0.090(4) -0.014(4) -0.030(4) -0.070(5) C1D 0.119(5) 0.137(5) 0.163(6) 0.009(5) -0.056(5) -0.054(4) C1E 0.108(5) 0.162(6) 0.187(7) -0.072(5) -0.013(4) -0.056(4) C1F 0.138(6) 0.251(9) 0.084(4) -0.048(5) -0.035(4) -0.068(6) C2A 0.096(3) 0.108(3) 0.122(4) -0.045(3) -0.026(3) -0.043(3) C2B 0.096(3) 0.101(3) 0.111(3) -0.057(3) 0.008(3) -0.036(3) C2C 0.069(3) 0.122(4) 0.138(4) -0.066(3) -0.005(3) -0.024(3) C2D 0.078(3) 0.087(3) 0.089(3) -0.033(2) -0.020(2) -0.024(2) C2E 0.085(3) 0.081(3) 0.106(3) -0.036(2) -0.024(2) -0.011(2) C2F 0.076(3) 0.114(4) 0.185(5) -0.064(4) -0.031(3) -0.019(3) C3A 0.096(3) 0.115(4) 0.086(3) 0.037(3) -0.050(3) -0.048(3) C3B 0.045(2) 0.115(4) 0.096(3) 0.046(3) -0.009(2) 0.005(2) C3C 0.094(3) 0.071(3) 0.068(2) -0.0010(19) 0.002(2) 0.015(2) C3D 0.085(3) 0.074(2) 0.066(2) 0.0063(19) -0.0307(19) -0.015(2) C3E 0.057(2) 0.060(2) 0.078(2) 0.0147(18) -0.0225(18) 0.0061(17) C3F 0.102(3) 0.060(2) 0.072(2) 0.0022(18) -0.022(2) -0.014(2) C4A 0.200(7) 0.104(5) 0.144(6) 0.014(4) -0.041(5) -0.042(5) C4B 0.104(4) 0.141(5) 0.096(4) -0.012(4) -0.026(3) -0.016(4) C4C 0.104(4) 0.106(4) 0.105(4) -0.029(3) -0.052(3) 0.000(3) C4D 0.114(4) 0.126(4) 0.089(3) -0.012(3) -0.045(3) -0.024(3) C4E 0.109(4) 0.152(5) 0.088(3) -0.041(4) -0.028(3) -0.003(4) C4F 0.225(8) 0.093(4) 0.143(6) -0.030(4) -0.058(6) 0.014(5) C5A 0.088(5) 0.100(5) 0.140(6) -0.013(4) -0.052(4) 0.005(4) C5B 0.082(5) 0.079(4) 0.174(12) -0.015(6) -0.053(6) -0.004(4) C5C 0.077(3) 0.090(4) 0.144(5) -0.015(4) -0.041(3) -0.008(3) C5D 0.099(4) 0.082(4) 0.073(6) -0.037(4) -0.036(4) 0.004(3) C5E 0.106(4) 0.102(4) 0.118(7) -0.015(4) -0.039(4) -0.025(3) C5F 0.085(4) 0.119(5) 0.128(5) -0.017(5) -0.039(4) -0.013(4) C5AB 0.088(5) 0.100(5) 0.140(6) -0.013(4) -0.052(4) 0.005(4) C5BB 0.082(5) 0.079(4) 0.174(12) -0.015(6) -0.053(6) -0.004(4) C5CB 0.077(3) 0.090(4) 0.144(5) -0.015(4) -0.041(3) -0.008(3) C5DB 0.099(4) 0.082(4) 0.073(6) -0.037(4) -0.036(4) 0.004(3) C5EB 0.106(4) 0.102(4) 0.118(7) -0.015(4) -0.039(4) -0.025(3) C5FB 0.085(4) 0.119(5) 0.128(5) -0.017(5) -0.039(4) -0.013(4) C6A 0.073(3) 0.124(4) 0.098(3) 0.022(3) -0.045(2) -0.031(2) C6B 0.097(3) 0.116(3) 0.066(2) 0.018(2) -0.044(2) -0.042(3) C6C 0.097(3) 0.097(3) 0.076(3) -0.009(2) -0.025(2) -0.022(3) C6D 0.113(4) 0.074(3) 0.092(3) 0.001(2) -0.033(3) -0.009(2) C6E 0.116(4) 0.100(3) 0.076(3) 0.027(2) -0.030(3) -0.034(3) C6F 0.079(3) 0.135(4) 0.086(3) 0.024(3) -0.025(2) -0.039(3) C7A 0.095(3) 0.089(3) 0.081(3) 0.012(2) -0.023(2) -0.034(3) C7B 0.074(3) 0.103(3) 0.068(2) -0.024(2) 0.000(2) -0.044(2) C7C 0.051(2) 0.101(3) 0.109(3) -0.014(3) -0.005(2) -0.010(2) C7D 0.076(3) 0.121(4) 0.078(3) 0.007(3) -0.025(2) -0.019(3) C7E 0.091(3) 0.095(3) 0.072(3) -0.018(2) -0.007(2) -0.013(2) C7F 0.098(3) 0.060(2) 0.102(3) -0.006(2) -0.010(3) -0.007(2) C8A 0.060(2) 0.114(3) 0.064(2) -0.015(2) -0.0260(18) -0.020(2) C8B 0.083(3) 0.088(3) 0.071(2) -0.032(2) -0.017(2) -0.028(2) C8C 0.059(3) 0.129(4) 0.100(3) -0.062(3) -0.001(2) -0.034(3) C8D 0.075(3) 0.141(4) 0.081(3) -0.059(3) -0.034(2) 0.024(3) C8E 0.133(4) 0.103(3) 0.053(2) 0.004(2) -0.028(3) -0.016(3) C8F 0.080(3) 0.127(4) 0.072(3) 0.013(3) -0.015(2) -0.039(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 C65 1.853(2) . ? P1 C8 1.888(2) . ? P1 C2 1.890(2) . ? C2 N3 1.450(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? N3 C9 1.399(3) . ? N3 C4 1.450(3) . ? C4 P5 1.880(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? P5 C80 1.848(2) . ? P5 C6 1.890(2) . ? C6 N7 1.457(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? N7 C62 1.393(3) . ? N7 C8 1.452(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.386(3) . ? C9 C10 1.397(3) . ? C10 C11 1.378(3) . ? C10 H10 0.9500 . ? C11 C12 1.391(3) . ? C11 H11 0.9500 . ? C12 C13 1.382(3) . ? C12 C15 1.533(3) . ? C13 C14 1.388(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.533(3) . ? C15 C18 1.535(3) . ? C15 C17 1.537(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.381(3) . ? C18 C23 1.388(3) . ? C19 C20 1.395(3) . ? C19 H19 0.9500 . ? C20 C21 1.376(3) . ? C20 H20 0.9500 . ? C21 C22 1.392(3) . ? C21 C24 1.534(3) . ? C22 C23 1.375(3) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.532(4) . ? C24 C27 1.533(3) . ? C24 C26 1.536(3) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C32 1.379(3) . ? C27 C28 1.388(3) . ? C28 C29 1.379(3) . ? C28 H28 0.9500 . ? C29 C30 1.398(3) . ? C29 H29 0.9500 . ? C30 N33 1.391(3) . ? C30 C31 1.394(3) . ? C31 C32 1.385(3) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? N33 C40 1.446(3) . ? N33 C34 1.450(3) . ? C34 P35 1.876(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? P35 C95 1.850(2) . ? P35 C36 1.885(2) . ? C36 N37 1.449(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? N37 C41 1.385(3) . ? N37 C38 1.448(3) . ? C38 P39 1.875(2) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? P39 C110 1.851(2) . ? P39 C40 1.888(2) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.398(3) . ? C41 C42 1.399(3) . ? C42 C43 1.379(3) . ? C42 H42 0.9500 . ? C43 C44 1.391(3) . ? C43 H43 0.9500 . ? C44 C45 1.380(3) . ? C44 C47 1.530(3) . ? C45 C46 1.382(3) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C50 1.528(4) . ? C47 C48 1.537(4) . ? C47 C49 1.538(4) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C55 1.379(4) . ? C50 C51 1.391(3) . ? C51 C52 1.372(4) . ? C51 H51 0.9500 . ? C52 C53 1.396(3) . ? C52 H52 0.9500 . ? C53 C54 1.381(4) . ? C53 C56 1.527(4) . ? C54 C55 1.380(4) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 C59 1.534(3) . ? C56 C58 1.540(4) . ? C56 C57 1.542(4) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C60 1.381(4) . ? C59 C64 1.390(3) . ? C60 C61 1.382(4) . ? C60 H60 0.9500 . ? C61 C62 1.394(3) . ? C61 H61 0.9500 . ? C62 C63 1.400(3) . ? C63 C64 1.373(3) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C70 1.408(3) . ? C65 C66 1.417(3) . ? C66 C67 1.387(3) . ? C66 C71 1.521(3) . ? C67 C68 1.376(3) . ? C67 H67 0.9500 . ? C68 C69 1.378(3) . ? C68 C74 1.521(3) . ? C69 C70 1.394(3) . ? C69 H69 0.9500 . ? C70 C77 1.521(3) . ? C71 C73 1.518(4) . ? C71 C72 1.525(4) . ? C71 H71 1.0000 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 C75 1.499(4) . ? C74 C76 1.521(4) . ? C74 H74 1.0000 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C79 1.526(4) . ? C77 C78 1.533(4) . ? C77 H77 1.0000 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 C85 1.409(3) . ? C80 C81 1.415(3) . ? C81 C82 1.384(3) . ? C81 C86 1.516(3) . ? C82 C83 1.384(3) . ? C82 H82 0.9500 . ? C83 C84 1.375(4) . ? C83 C89 1.514(4) . ? C84 C85 1.390(3) . ? C84 H84 0.9500 . ? C85 C92 1.513(3) . ? C86 C88 1.528(4) . ? C86 C87 1.531(3) . ? C86 H86 1.0000 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.494(5) . ? C89 C91 1.547(5) . ? C89 H89 1.0000 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 C94 1.498(5) . ? C92 C93 1.547(6) . ? C92 H92 1.0000 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C100 1.411(3) . ? C95 C96 1.417(3) . ? C96 C97 1.391(3) . ? C96 C101 1.516(4) . ? C97 C98 1.374(4) . ? C97 H97 0.9500 . ? C98 C99 1.381(4) . ? C98 C104 1.528(4) . ? C99 C100 1.396(4) . ? C99 H99 0.9500 . ? C100 C107 1.525(4) . ? C101 C103 1.526(4) . ? C101 C102 1.530(4) . ? C101 H101 1.0000 . ? C102 H10A 0.9800 . ? C102 H10B 0.9800 . ? C102 H10C 0.9800 . ? C103 H10D 0.9800 . ? C103 H10E 0.9800 . ? C103 H10F 0.9800 . ? C104 C105 1.353(6) . ? C104 C106 1.443(5) . ? C104 H104 1.0000 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C105 H10I 0.9800 . ? C106 H10J 0.9800 . ? C106 H10K 0.9800 . ? C106 H10L 0.9800 . ? C107 C109 1.521(4) . ? C107 C108 1.522(4) . ? C107 H107 1.0000 . ? C108 H10M 0.9800 . ? C108 H10N 0.9800 . ? C108 H10O 0.9800 . ? C109 H10P 0.9800 . ? C109 H10Q 0.9800 . ? C109 H10R 0.9800 . ? C110 C115 1.413(3) . ? C110 C111 1.415(3) . ? C111 C112 1.389(3) . ? C111 C116 1.529(3) . ? C112 C113 1.379(3) . ? C112 H112 0.9500 . ? C113 C114 1.385(3) . ? C113 C119 1.513(3) . ? C114 C115 1.387(3) . ? C114 H114 0.9500 . ? C115 C122 1.523(3) . ? C116 C117 1.519(4) . ? C116 C118 1.529(4) . ? C116 H116 1.0000 . ? C117 H11A 0.9800 . ? C117 H11B 0.9800 . ? C117 H11C 0.9800 . ? C118 H11D 0.9800 . ? C118 H11E 0.9800 . ? C118 H11F 0.9800 . ? C119 C121 1.520(4) . ? C119 C120 1.524(4) . ? C119 H119 1.0000 . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? C121 H12D 0.9800 . ? C121 H12E 0.9800 . ? C121 H12F 0.9800 . ? C122 C123 1.522(4) . ? C122 C124 1.530(4) . ? C122 H122 1.0000 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C124 H12J 0.9800 . ? C124 H12K 0.9800 . ? C124 H12L 0.9800 . ? C1A C1F 1.369(8) . ? C1A C1B 1.377(8) . ? C1A H1A 0.9500 . ? C1B C1C 1.318(8) . ? C1B H1B 0.9500 . ? C1C C1D 1.299(8) . ? C1C H1C 0.9500 . ? C1D C1E 1.344(8) . ? C1D H1D 0.9500 . ? C1E C1F 1.375(8) . ? C1E H1E 0.9500 . ? C1F H1F 0.9500 . ? C2A C2B 1.333(5) . ? C2A C2F 1.369(6) . ? C2A H2A1 0.9500 . ? C2B C2C 1.376(5) . ? C2B H2B1 0.9500 . ? C2C C2D 1.343(5) . ? C2C H2C 0.9500 . ? C2D C2E 1.340(5) . ? C2D H2D 0.9500 . ? C2E C2F 1.363(5) . ? C2E H2E 0.9500 . ? C2F H2F 0.9500 . ? C3A C3F 1.356(6) . ? C3A C3B 1.369(6) . ? C3A H3A 0.9500 . ? C3B C3C 1.347(6) . ? C3B H3B 0.9500 . ? C3C C3D 1.348(5) . ? C3C H3C 0.9500 . ? C3D C3E 1.354(5) . ? C3D H3D 0.9500 . ? C3E C3F 1.347(5) . ? C3E H3E 0.9500 . ? C3F H3F 0.9500 . ? C4A C4B 1.341(7) . ? C4A C4F 1.389(8) . ? C4A H4A1 0.9500 . ? C4B C4C 1.315(7) . ? C4B H4B1 0.9500 . ? C4C C4D 1.321(6) . ? C4C H4C 0.9500 . ? C4D C4E 1.340(7) . ? C4D H4D 0.9500 . ? C4E C4F 1.350(8) . ? C4E H4E 0.9500 . ? C4F H4F 0.9500 . ? C5A C5B 1.3900 . ? C5A C5F 1.3900 . ? C5A H5A 0.9500 . ? C5B C5C 1.3900 . ? C5B H5B 0.9500 . ? C5C C5D 1.3900 . ? C5C H5C 0.9500 . ? C5D C5E 1.3900 . ? C5D H5D 0.9500 . ? C5E C5F 1.3900 . ? C5E H5E 0.9500 . ? C5F H5F 0.9500 . ? C5AB C5BB 1.3900 . ? C5AB C5FB 1.3900 . ? C5AB H5AB 0.9500 . ? C5BB C5CB 1.3900 . ? C5BB H5BB 0.9500 . ? C5CB C5DB 1.3900 . ? C5CB H5CB 0.9500 . ? C5DB C5EB 1.3900 . ? C5DB H5DB 0.9500 . ? C5EB C5FB 1.3900 . ? C5EB H5EB 0.9500 . ? C5FB H5FB 0.9500 . ? C6A C6F 1.356(5) . ? C6A C6B 1.371(6) . ? C6A H6A1 0.9500 . ? C6B C6C 1.351(5) . ? C6B H6B1 0.9500 . ? C6C C6D 1.368(5) . ? C6C H6C 0.9500 . ? C6D C6E 1.360(6) . ? C6D H6D 0.9500 . ? C6E C6F 1.359(6) . ? C6E H6E 0.9500 . ? C6F H6F 0.9500 . ? C7A C7B 1.351(5) . ? C7A C7F 1.355(5) . ? C7A H7A 0.9500 . ? C7B C7C 1.359(5) . ? C7B H7B 0.9500 . ? C7C C7D 1.383(6) . ? C7C H7C 0.9500 . ? C7D C7E 1.336(5) . ? C7D H7D 0.9500 . ? C7E C7F 1.343(5) . ? C7E H7E 0.9500 . ? C7F H7F 0.9500 . ? C8A C8F 1.339(5) . ? C8A C8B 1.346(5) . ? C8A H8A1 0.9500 . ? C8B C8C 1.343(5) . ? C8B H8B1 0.9500 . ? C8C C8D 1.385(6) . ? C8C H8C 0.9500 . ? C8D C8E 1.377(6) . ? C8D H8D 0.9500 . ? C8E C8F 1.351(6) . ? C8E H8E 0.9500 . ? C8F H8F 0.9500 . ? 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 C65 P1 C8 103.89(10) . . ? C65 P1 C2 104.23(10) . . ? C8 P1 C2 101.21(10) . . ? N3 C2 P1 113.26(15) . . ? N3 C2 H2A 108.9 . . ? P1 C2 H2A 108.9 . . ? N3 C2 H2B 108.9 . . ? P1 C2 H2B 108.9 . . ? H2A C2 H2B 107.7 . . ? C9 N3 C4 120.22(18) . . ? C9 N3 C2 119.03(18) . . ? C4 N3 C2 115.17(18) . . ? N3 C4 P5 113.26(15) . . ? N3 C4 H4A 108.9 . . ? P5 C4 H4A 108.9 . . ? N3 C4 H4B 108.9 . . ? P5 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C80 P5 C4 103.80(10) . . ? C80 P5 C6 104.32(10) . . ? C4 P5 C6 101.67(10) . . ? N7 C6 P5 113.10(15) . . ? N7 C6 H6A 109.0 . . ? P5 C6 H6A 109.0 . . ? N7 C6 H6B 109.0 . . ? P5 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C62 N7 C8 119.58(18) . . ? C62 N7 C6 118.47(18) . . ? C8 N7 C6 115.12(18) . . ? N7 C8 P1 113.09(15) . . ? N7 C8 H8A 109.0 . . ? P1 C8 H8A 109.0 . . ? N7 C8 H8B 109.0 . . ? P1 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C14 C9 C10 116.9(2) . . ? C14 C9 N3 122.39(19) . . ? C10 C9 N3 120.6(2) . . ? C11 C10 C9 121.1(2) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C12 122.2(2) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C13 C12 C11 116.1(2) . . ? C13 C12 C15 124.1(2) . . ? C11 C12 C15 119.7(2) . . ? C12 C13 C14 122.3(2) . . ? C12 C13 H13 118.8 . . ? C14 C13 H13 118.8 . . ? C9 C14 C13 121.0(2) . . ? C9 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C16 C15 C12 107.13(19) . . ? C16 C15 C18 112.0(2) . . ? C12 C15 C18 109.21(19) . . ? C16 C15 C17 108.4(2) . . ? C12 C15 C17 111.8(2) . . ? C18 C15 C17 108.3(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 117.0(2) . . ? C19 C18 C15 123.8(2) . . ? C23 C18 C15 119.2(2) . . ? C18 C19 C20 121.2(2) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? C21 C20 C19 121.5(2) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C20 C21 C22 117.2(2) . . ? C20 C21 C24 124.5(2) . . ? C22 C21 C24 118.3(2) . . ? C23 C22 C21 121.2(2) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C18 121.9(2) . . ? C22 C23 H23 119.0 . . ? C18 C23 H23 119.0 . . ? C25 C24 C27 112.3(2) . . ? C25 C24 C21 108.1(2) . . ? C27 C24 C21 108.29(19) . . ? C25 C24 C26 107.6(2) . . ? C27 C24 C26 108.25(19) . . ? C21 C24 C26 112.4(2) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C32 C27 C28 116.4(2) . . ? C32 C27 C24 124.5(2) . . ? C28 C27 C24 119.2(2) . . ? C29 C28 C27 122.3(2) . . ? C29 C28 H28 118.9 . . ? C27 C28 H28 118.9 . . ? C28 C29 C30 121.3(2) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? N33 C30 C31 122.5(2) . . ? N33 C30 C29 120.9(2) . . ? C31 C30 C29 116.5(2) . . ? C32 C31 C30 121.3(2) . . ? C32 C31 H31 119.4 . . ? C30 C31 H31 119.4 . . ? C27 C32 C31 122.4(2) . . ? C27 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C30 N33 C40 119.42(18) . . ? C30 N33 C34 120.38(18) . . ? C40 N33 C34 115.83(17) . . ? N33 C34 P35 112.97(15) . . ? N33 C34 H34A 109.0 . . ? P35 C34 H34A 109.0 . . ? N33 C34 H34B 109.0 . . ? P35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C95 P35 C34 101.61(10) . . ? C95 P35 C36 105.42(10) . . ? C34 P35 C36 101.66(10) . . ? N37 C36 P35 112.91(15) . . ? N37 C36 H36A 109.0 . . ? P35 C36 H36A 109.0 . . ? N37 C36 H36B 109.0 . . ? P35 C36 H36B 109.0 . . ? H36A C36 H36B 107.8 . . ? C41 N37 C38 121.85(18) . . ? C41 N37 C36 119.10(18) . . ? C38 N37 C36 116.66(18) . . ? N37 C38 P39 111.96(15) . . ? N37 C38 H38A 109.2 . . ? P39 C38 H38A 109.2 . . ? N37 C38 H38B 109.2 . . ? P39 C38 H38B 109.2 . . ? H38A C38 H38B 107.9 . . ? C110 P39 C38 103.95(10) . . ? C110 P39 C40 101.91(10) . . ? C38 P39 C40 101.98(10) . . ? N33 C40 P39 114.94(15) . . ? N33 C40 H40A 108.5 . . ? P39 C40 H40A 108.5 . . ? N33 C40 H40B 108.5 . . ? P39 C40 H40B 108.5 . . ? H40A C40 H40B 107.5 . . ? N37 C41 C46 122.5(2) . . ? N37 C41 C42 120.5(2) . . ? C46 C41 C42 116.9(2) . . ? C43 C42 C41 121.2(2) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C42 C43 C44 122.1(2) . . ? C42 C43 H43 119.0 . . ? C44 C43 H43 119.0 . . ? C45 C44 C43 116.3(2) . . ? C45 C44 C47 123.7(2) . . ? C43 C44 C47 119.9(2) . . ? C44 C45 C46 122.8(2) . . ? C44 C45 H45 118.6 . . ? C46 C45 H45 118.6 . . ? C45 C46 C41 120.7(2) . . ? C45 C46 H46 119.7 . . ? C41 C46 H46 119.7 . . ? C50 C47 C44 110.1(2) . . ? C50 C47 C48 107.7(2) . . ? C44 C47 C48 111.5(2) . . ? C50 C47 C49 112.3(2) . . ? C44 C47 C49 107.0(2) . . ? C48 C47 C49 108.3(2) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C55 C50 C51 116.4(2) . . ? C55 C50 C47 123.2(2) . . ? C51 C50 C47 120.3(2) . . ? C52 C51 C50 121.7(2) . . ? C52 C51 H51 119.2 . . ? C50 C51 H51 119.2 . . ? C51 C52 C53 121.7(2) . . ? C51 C52 H52 119.1 . . ? C53 C52 H52 119.1 . . ? C54 C53 C52 116.4(2) . . ? C54 C53 C56 123.4(2) . . ? C52 C53 C56 120.1(2) . . ? C55 C54 C53 121.6(2) . . ? C55 C54 H54 119.2 . . ? C53 C54 H54 119.2 . . ? C50 C55 C54 122.1(2) . . ? C50 C55 H55 118.9 . . ? C54 C55 H55 118.9 . . ? C53 C56 C59 108.9(2) . . ? C53 C56 C58 112.0(2) . . ? C59 C56 C58 108.0(2) . . ? C53 C56 C57 108.0(2) . . ? C59 C56 C57 111.8(2) . . ? C58 C56 C57 108.2(2) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C60 C59 C64 115.8(2) . . ? C60 C59 C56 124.8(2) . . ? C64 C59 C56 119.4(2) . . ? C59 C60 C61 122.6(2) . . ? C59 C60 H60 118.7 . . ? C61 C60 H60 118.7 . . ? C60 C61 C62 121.4(2) . . ? C60 C61 H61 119.3 . . ? C62 C61 H61 119.3 . . ? N7 C62 C61 122.3(2) . . ? N7 C62 C63 121.5(2) . . ? C61 C62 C63 116.2(2) . . ? C64 C63 C62 121.4(2) . . ? C64 C63 H63 119.3 . . ? C62 C63 H63 119.3 . . ? C63 C64 C59 122.7(2) . . ? C63 C64 H64 118.7 . . ? C59 C64 H64 118.7 . . ? C70 C65 C66 118.5(2) . . ? C70 C65 P1 125.41(17) . . ? C66 C65 P1 116.04(16) . . ? C67 C66 C65 118.9(2) . . ? C67 C66 C71 117.2(2) . . ? C65 C66 C71 123.8(2) . . ? C68 C67 C66 123.2(2) . . ? C68 C67 H67 118.4 . . ? C66 C67 H67 118.4 . . ? C67 C68 C69 117.3(2) . . ? C67 C68 C74 119.5(2) . . ? C69 C68 C74 123.2(2) . . ? C68 C69 C70 122.5(2) . . ? C68 C69 H69 118.7 . . ? C70 C69 H69 118.7 . . ? C69 C70 C65 119.4(2) . . ? C69 C70 C77 116.9(2) . . ? C65 C70 C77 123.7(2) . . ? C73 C71 C66 110.8(2) . . ? C73 C71 C72 111.1(2) . . ? C66 C71 C72 111.6(2) . . ? C73 C71 H71 107.7 . . ? C66 C71 H71 107.7 . . ? C72 C71 H71 107.7 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C75 C74 C76 112.8(3) . . ? C75 C74 C68 114.0(3) . . ? C76 C74 C68 109.3(2) . . ? C75 C74 H74 106.8 . . ? C76 C74 H74 106.8 . . ? C68 C74 H74 106.8 . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C70 C77 C79 112.0(2) . . ? C70 C77 C78 110.9(2) . . ? C79 C77 C78 111.0(2) . . ? C70 C77 H77 107.6 . . ? C79 C77 H77 107.6 . . ? C78 C77 H77 107.6 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C85 C80 C81 118.4(2) . . ? C85 C80 P5 115.51(16) . . ? C81 C80 P5 126.08(17) . . ? C82 C81 C80 119.3(2) . . ? C82 C81 C86 116.9(2) . . ? C80 C81 C86 123.8(2) . . ? C81 C82 C83 122.9(2) . . ? C81 C82 H82 118.5 . . ? C83 C82 H82 118.5 . . ? C84 C83 C82 117.1(2) . . ? C84 C83 C89 123.6(2) . . ? C82 C83 C89 119.2(2) . . ? C83 C84 C85 122.9(2) . . ? C83 C84 H84 118.5 . . ? C85 C84 H84 118.5 . . ? C84 C85 C80 119.4(2) . . ? C84 C85 C92 116.7(2) . . ? C80 C85 C92 124.0(2) . . ? C81 C86 C88 110.6(2) . . ? C81 C86 C87 111.7(2) . . ? C88 C86 C87 111.0(2) . . ? C81 C86 H86 107.8 . . ? C88 C86 H86 107.8 . . ? C87 C86 H86 107.8 . . ? C86 C87 H87A 109.5 . . ? C86 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C86 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C86 C88 H88A 109.5 . . ? C86 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C86 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C90 C89 C83 114.0(3) . . ? C90 C89 C91 111.6(4) . . ? C83 C89 C91 109.4(3) . . ? C90 C89 H89 107.2 . . ? C83 C89 H89 107.2 . . ? C91 C89 H89 107.2 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C89 C91 H91A 109.5 . . ? C89 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C89 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C94 C92 C85 112.3(3) . . ? C94 C92 C93 109.7(3) . . ? C85 C92 C93 109.4(3) . . ? C94 C92 H92 108.4 . . ? C85 C92 H92 108.4 . . ? C93 C92 H92 108.4 . . ? C92 C93 H93A 109.5 . . ? C92 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C92 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C92 C94 H94A 109.5 . . ? C92 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C92 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C100 C95 C96 118.4(2) . . ? C100 C95 P35 116.06(17) . . ? C96 C95 P35 125.53(18) . . ? C97 C96 C95 119.4(2) . . ? C97 C96 C101 116.6(2) . . ? C95 C96 C101 124.0(2) . . ? C98 C97 C96 122.8(3) . . ? C98 C97 H97 118.6 . . ? C96 C97 H97 118.6 . . ? C97 C98 C99 117.6(2) . . ? C97 C98 C104 120.4(3) . . ? C99 C98 C104 121.9(3) . . ? C98 C99 C100 122.6(3) . . ? C98 C99 H99 118.7 . . ? C100 C99 H99 118.7 . . ? C99 C100 C95 119.3(2) . . ? C99 C100 C107 117.4(2) . . ? C95 C100 C107 123.2(2) . . ? C96 C101 C103 112.0(2) . . ? C96 C101 C102 112.1(2) . . ? C103 C101 C102 110.4(2) . . ? C96 C101 H101 107.4 . . ? C103 C101 H101 107.4 . . ? C102 C101 H101 107.4 . . ? C101 C102 H10A 109.5 . . ? C101 C102 H10B 109.5 . . ? H10A C102 H10B 109.5 . . ? C101 C102 H10C 109.5 . . ? H10A C102 H10C 109.5 . . ? H10B C102 H10C 109.5 . . ? C101 C103 H10D 109.5 . . ? C101 C103 H10E 109.5 . . ? H10D C103 H10E 109.5 . . ? C101 C103 H10F 109.5 . . ? H10D C103 H10F 109.5 . . ? H10E C103 H10F 109.5 . . ? C105 C104 C106 124.9(4) . . ? C105 C104 C98 116.1(4) . . ? C106 C104 C98 114.7(3) . . ? C105 C104 H104 96.9 . . ? C106 C104 H104 96.9 . . ? C98 C104 H104 96.9 . . ? C104 C105 H10G 109.5 . . ? C104 C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C104 C105 H10I 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C104 C106 H10J 109.5 . . ? C104 C106 H10K 109.5 . . ? H10J C106 H10K 109.5 . . ? C104 C106 H10L 109.5 . . ? H10J C106 H10L 109.5 . . ? H10K C106 H10L 109.5 . . ? C109 C107 C108 111.1(2) . . ? C109 C107 C100 111.7(2) . . ? C108 C107 C100 111.0(3) . . ? C109 C107 H107 107.6 . . ? C108 C107 H107 107.6 . . ? C100 C107 H107 107.6 . . ? C107 C108 H10M 109.5 . . ? C107 C108 H10N 109.5 . . ? H10M C108 H10N 109.5 . . ? C107 C108 H10O 109.5 . . ? H10M C108 H10O 109.5 . . ? H10N C108 H10O 109.5 . . ? C107 C109 H10P 109.5 . . ? C107 C109 H10Q 109.5 . . ? H10P C109 H10Q 109.5 . . ? C107 C109 H10R 109.5 . . ? H10P C109 H10R 109.5 . . ? H10Q C109 H10R 109.5 . . ? C115 C110 C111 118.6(2) . . ? C115 C110 P39 125.17(17) . . ? C111 C110 P39 116.22(16) . . ? C112 C111 C110 119.2(2) . . ? C112 C111 C116 117.5(2) . . ? C110 C111 C116 123.2(2) . . ? C113 C112 C111 122.9(2) . . ? C113 C112 H112 118.6 . . ? C111 C112 H112 118.6 . . ? C112 C113 C114 117.2(2) . . ? C112 C113 C119 121.2(2) . . ? C114 C113 C119 121.6(2) . . ? C113 C114 C115 122.9(2) . . ? C113 C114 H114 118.5 . . ? C115 C114 H114 118.5 . . ? C114 C115 C110 119.2(2) . . ? C114 C115 C122 116.0(2) . . ? C110 C115 C122 124.8(2) . . ? C117 C116 C118 110.5(2) . . ? C117 C116 C111 111.0(2) . . ? C118 C116 C111 112.4(2) . . ? C117 C116 H116 107.5 . . ? C118 C116 H116 107.5 . . ? C111 C116 H116 107.5 . . ? C116 C117 H11A 109.5 . . ? C116 C117 H11B 109.5 . . ? H11A C117 H11B 109.5 . . ? C116 C117 H11C 109.5 . . ? H11A C117 H11C 109.5 . . ? H11B C117 H11C 109.5 . . ? C116 C118 H11D 109.5 . . ? C116 C118 H11E 109.5 . . ? H11D C118 H11E 109.5 . . ? C116 C118 H11F 109.5 . . ? H11D C118 H11F 109.5 . . ? H11E C118 H11F 109.5 . . ? C113 C119 C121 113.2(2) . . ? C113 C119 C120 110.6(2) . . ? C121 C119 C120 110.7(2) . . ? C113 C119 H119 107.4 . . ? C121 C119 H119 107.4 . . ? C120 C119 H119 107.4 . . ? C119 C120 H12A 109.5 . . ? C119 C120 H12B 109.5 . . ? H12A C120 H12B 109.5 . . ? C119 C120 H12C 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? C119 C121 H12D 109.5 . . ? C119 C121 H12E 109.5 . . ? H12D C121 H12E 109.5 . . ? C119 C121 H12F 109.5 . . ? H12D C121 H12F 109.5 . . ? H12E C121 H12F 109.5 . . ? C123 C122 C115 112.3(2) . . ? C123 C122 C124 111.2(2) . . ? C115 C122 C124 111.1(2) . . ? C123 C122 H122 107.3 . . ? C115 C122 H122 107.3 . . ? C124 C122 H122 107.3 . . ? C122 C123 H12G 109.5 . . ? C122 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C122 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C122 C124 H12J 109.5 . . ? C122 C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? C122 C124 H12L 109.5 . . ? H12J C124 H12L 109.5 . . ? H12K C124 H12L 109.5 . . ? C1F C1A C1B 118.5(6) . . ? C1F C1A H1A 120.8 . . ? C1B C1A H1A 120.8 . . ? C1C C1B C1A 118.4(6) . . ? C1C C1B H1B 120.8 . . ? C1A C1B H1B 120.8 . . ? C1D C1C C1B 124.2(6) . . ? C1D C1C H1C 117.9 . . ? C1B C1C H1C 117.9 . . ? C1C C1D C1E 120.1(7) . . ? C1C C1D H1D 119.9 . . ? C1E C1D H1D 119.9 . . ? C1D C1E C1F 118.7(6) . . ? C1D C1E H1E 120.6 . . ? C1F C1E H1E 120.6 . . ? C1A C1F C1E 120.0(5) . . ? C1A C1F H1F 120.0 . . ? C1E C1F H1F 120.0 . . ? C2B C2A C2F 119.1(3) . . ? C2B C2A H2A1 120.5 . . ? C2F C2A H2A1 120.5 . . ? C2A C2B C2C 120.3(4) . . ? C2A C2B H2B1 119.9 . . ? C2C C2B H2B1 119.9 . . ? C2D C2C C2B 119.9(4) . . ? C2D C2C H2C 120.0 . . ? C2B C2C H2C 120.0 . . ? C2E C2D C2C 120.7(4) . . ? C2E C2D H2D 119.6 . . ? C2C C2D H2D 119.6 . . ? C2D C2E C2F 119.3(4) . . ? C2D C2E H2E 120.4 . . ? C2F C2E H2E 120.4 . . ? C2E C2F C2A 120.7(4) . . ? C2E C2F H2F 119.6 . . ? C2A C2F H2F 119.6 . . ? C3F C3A C3B 119.9(4) . . ? C3F C3A H3A 120.1 . . ? C3B C3A H3A 120.1 . . ? C3C C3B C3A 119.5(4) . . ? C3C C3B H3B 120.3 . . ? C3A C3B H3B 120.3 . . ? C3B C3C C3D 120.5(4) . . ? C3B C3C H3C 119.8 . . ? C3D C3C H3C 119.8 . . ? C3C C3D C3E 120.0(4) . . ? C3C C3D H3D 120.0 . . ? C3E C3D H3D 120.0 . . ? C3F C3E C3D 120.3(3) . . ? C3F C3E H3E 119.9 . . ? C3D C3E H3E 119.9 . . ? C3E C3F C3A 119.9(4) . . ? C3E C3F H3F 120.1 . . ? C3A C3F H3F 120.1 . . ? C4B C4A C4F 119.5(6) . . ? C4B C4A H4A1 120.2 . . ? C4F C4A H4A1 120.2 . . ? C4C C4B C4A 120.0(6) . . ? C4C C4B H4B1 120.0 . . ? C4A C4B H4B1 120.0 . . ? C4B C4C C4D 121.1(5) . . ? C4B C4C H4C 119.4 . . ? C4D C4C H4C 119.4 . . ? C4C C4D C4E 121.6(5) . . ? C4C C4D H4D 119.2 . . ? C4E C4D H4D 119.2 . . ? C4D C4E C4F 118.9(6) . . ? C4D C4E H4E 120.6 . . ? C4F C4E H4E 120.6 . . ? C4E C4F C4A 118.9(6) . . ? C4E C4F H4F 120.6 . . ? C4A C4F H4F 120.6 . . ? C5B C5A C5F 120.0 . . ? C5B C5A H5A 120.0 . . ? C5F C5A H5A 120.0 . . ? C5C C5B C5A 120.0 . . ? C5C C5B H5B 120.0 . . ? C5A C5B H5B 120.0 . . ? C5B C5C C5D 120.0 . . ? C5B C5C H5C 120.0 . . ? C5D C5C H5C 120.0 . . ? C5E C5D C5C 120.0 . . ? C5E C5D H5D 120.0 . . ? C5C C5D H5D 120.0 . . ? C5F C5E C5D 120.0 . . ? C5F C5E H5E 120.0 . . ? C5D C5E H5E 120.0 . . ? C5E C5F C5A 120.0 . . ? C5E C5F H5F 120.0 . . ? C5A C5F H5F 120.0 . . ? C5BB C5AB C5FB 120.0 . . ? C5BB C5AB H5AB 120.0 . . ? C5FB C5AB H5AB 120.0 . . ? C5CB C5BB C5AB 120.0 . . ? C5CB C5BB H5BB 120.0 . . ? C5AB C5BB H5BB 120.0 . . ? C5BB C5CB C5DB 120.0 . . ? C5BB C5CB H5CB 120.0 . . ? C5DB C5CB H5CB 120.0 . . ? C5EB C5DB C5CB 120.0 . . ? C5EB C5DB H5DB 120.0 . . ? C5CB C5DB H5DB 120.0 . . ? C5DB C5EB C5FB 120.0 . . ? C5DB C5EB H5EB 120.0 . . ? C5FB C5EB H5EB 120.0 . . ? C5EB C5FB C5AB 120.0 . . ? C5EB C5FB H5FB 120.0 . . ? C5AB C5FB H5FB 120.0 . . ? C6F C6A C6B 119.8(4) . . ? C6F C6A H6A1 120.1 . . ? C6B C6A H6A1 120.1 . . ? C6C C6B C6A 120.5(4) . . ? C6C C6B H6B1 119.8 . . ? C6A C6B H6B1 119.8 . . ? C6B C6C C6D 119.7(4) . . ? C6B C6C H6C 120.2 . . ? C6D C6C H6C 120.2 . . ? C6E C6D C6C 119.7(4) . . ? C6E C6D H6D 120.1 . . ? C6C C6D H6D 120.1 . . ? C6F C6E C6D 120.6(4) . . ? C6F C6E H6E 119.7 . . ? C6D C6E H6E 119.7 . . ? C6A C6F C6E 119.8(4) . . ? C6A C6F H6F 120.1 . . ? C6E C6F H6F 120.1 . . ? C7B C7A C7F 120.9(4) . . ? C7B C7A H7A 119.6 . . ? C7F C7A H7A 119.6 . . ? C7A C7B C7C 119.1(4) . . ? C7A C7B H7B 120.4 . . ? C7C C7B H7B 120.4 . . ? C7B C7C C7D 119.7(4) . . ? C7B C7C H7C 120.1 . . ? C7D C7C H7C 120.1 . . ? C7E C7D C7C 119.7(4) . . ? C7E C7D H7D 120.2 . . ? C7C C7D H7D 120.2 . . ? C7D C7E C7F 120.8(4) . . ? C7D C7E H7E 119.6 . . ? C7F C7E H7E 119.6 . . ? C7E C7F C7A 119.8(4) . . ? C7E C7F H7F 120.1 . . ? C7A C7F H7F 120.1 . . ? C8F C8A C8B 120.4(4) . . ? C8F C8A H8A1 119.8 . . ? C8B C8A H8A1 119.8 . . ? C8C C8B C8A 120.1(4) . . ? C8C C8B H8B1 120.0 . . ? C8A C8B H8B1 120.0 . . ? C8B C8C C8D 120.5(4) . . ? C8B C8C H8C 119.7 . . ? C8D C8C H8C 119.7 . . ? C8E C8D C8C 118.3(4) . . ? C8E C8D H8D 120.8 . . ? C8C C8D H8D 120.8 . . ? C8F C8E C8D 119.3(4) . . ? C8F C8E H8E 120.3 . . ? C8D C8E H8E 120.3 . . ? C8A C8F C8E 121.3(4) . . ? C8A C8F H8F 119.4 . . ? C8E C8F H8F 119.4 . . ? 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 C65 P1 C2 N3 -142.50(16) . . . . ? C8 P1 C2 N3 109.88(16) . . . . ? P1 C2 N3 C9 66.2(2) . . . . ? P1 C2 N3 C4 -87.5(2) . . . . ? C9 N3 C4 P5 -75.9(2) . . . . ? C2 N3 C4 P5 77.5(2) . . . . ? N3 C4 P5 C80 155.18(16) . . . . ? N3 C4 P5 C6 -96.71(17) . . . . ? C80 P5 C6 N7 -142.76(16) . . . . ? C4 P5 C6 N7 109.53(17) . . . . ? P5 C6 N7 C62 63.7(2) . . . . ? P5 C6 N7 C8 -87.3(2) . . . . ? C62 N7 C8 P1 -72.8(2) . . . . ? C6 N7 C8 P1 77.9(2) . . . . ? C65 P1 C8 N7 155.26(16) . . . . ? C2 P1 C8 N7 -96.85(17) . . . . ? C4 N3 C9 C14 -10.4(3) . . . . ? C2 N3 C9 C14 -162.8(2) . . . . ? C4 N3 C9 C10 173.4(2) . . . . ? C2 N3 C9 C10 21.0(3) . . . . ? C14 C9 C10 C11 -5.9(3) . . . . ? N3 C9 C10 C11 170.5(2) . . . . ? C9 C10 C11 C12 2.0(3) . . . . ? C10 C11 C12 C13 2.8(3) . . . . ? C10 C11 C12 C15 -174.1(2) . . . . ? C11 C12 C13 C14 -3.5(3) . . . . ? C15 C12 C13 C14 173.2(2) . . . . ? C10 C9 C14 C13 5.2(3) . . . . ? N3 C9 C14 C13 -171.1(2) . . . . ? C12 C13 C14 C9 -0.5(3) . . . . ? C13 C12 C15 C16 -102.0(3) . . . . ? C11 C12 C15 C16 74.6(3) . . . . ? C13 C12 C15 C18 136.5(2) . . . . ? C11 C12 C15 C18 -46.9(3) . . . . ? C13 C12 C15 C17 16.6(3) . . . . ? C11 C12 C15 C17 -166.8(2) . . . . ? C16 C15 C18 C19 10.7(3) . . . . ? C12 C15 C18 C19 129.2(2) . . . . ? C17 C15 C18 C19 -108.8(3) . . . . ? C16 C15 C18 C23 -170.4(2) . . . . ? C12 C15 C18 C23 -51.9(3) . . . . ? C17 C15 C18 C23 70.1(3) . . . . ? C23 C18 C19 C20 1.2(4) . . . . ? C15 C18 C19 C20 -179.8(2) . . . . ? C18 C19 C20 C21 -0.1(4) . . . . ? C19 C20 C21 C22 -1.3(4) . . . . ? C19 C20 C21 C24 176.9(2) . . . . ? C20 C21 C22 C23 1.6(4) . . . . ? C24 C21 C22 C23 -176.7(2) . . . . ? C21 C22 C23 C18 -0.5(4) . . . . ? C19 C18 C23 C22 -0.9(4) . . . . ? C15 C18 C23 C22 -179.9(2) . . . . ? C20 C21 C24 C25 -109.0(3) . . . . ? C22 C21 C24 C25 69.3(3) . . . . ? C20 C21 C24 C27 129.1(2) . . . . ? C22 C21 C24 C27 -52.6(3) . . . . ? C20 C21 C24 C26 9.6(3) . . . . ? C22 C21 C24 C26 -172.2(2) . . . . ? C25 C24 C27 C32 7.6(3) . . . . ? C21 C24 C27 C32 126.9(2) . . . . ? C26 C24 C27 C32 -111.1(3) . . . . ? C25 C24 C27 C28 -171.8(2) . . . . ? C21 C24 C27 C28 -52.5(3) . . . . ? C26 C24 C27 C28 69.6(3) . . . . ? C32 C27 C28 C29 -1.2(3) . . . . ? C24 C27 C28 C29 178.2(2) . . . . ? C27 C28 C29 C30 0.9(4) . . . . ? C28 C29 C30 N33 177.3(2) . . . . ? C28 C29 C30 C31 -0.3(3) . . . . ? N33 C30 C31 C32 -177.5(2) . . . . ? C29 C30 C31 C32 0.1(3) . . . . ? C28 C27 C32 C31 1.0(3) . . . . ? C24 C27 C32 C31 -178.4(2) . . . . ? C30 C31 C32 C27 -0.5(4) . . . . ? C31 C30 N33 C40 -166.4(2) . . . . ? C29 C30 N33 C40 16.1(3) . . . . ? C31 C30 N33 C34 -10.8(3) . . . . ? C29 C30 N33 C34 171.7(2) . . . . ? C30 N33 C34 P35 -77.8(2) . . . . ? C40 N33 C34 P35 78.7(2) . . . . ? N33 C34 P35 C95 161.10(16) . . . . ? N33 C34 P35 C36 -90.26(17) . . . . ? C95 P35 C36 N37 -145.46(16) . . . . ? C34 P35 C36 N37 108.87(16) . . . . ? P35 C36 N37 C41 66.9(2) . . . . ? P35 C36 N37 C38 -95.9(2) . . . . ? C41 N37 C38 P39 -81.8(2) . . . . ? C36 N37 C38 P39 80.5(2) . . . . ? N37 C38 P39 C110 165.31(16) . . . . ? N37 C38 P39 C40 -89.02(17) . . . . ? C30 N33 C40 P39 62.6(2) . . . . ? C34 N33 C40 P39 -94.06(19) . . . . ? C110 P39 C40 N33 -143.99(16) . . . . ? C38 P39 C40 N33 108.76(16) . . . . ? C38 N37 C41 C46 -10.6(3) . . . . ? C36 N37 C41 C46 -172.5(2) . . . . ? C38 N37 C41 C42 172.7(2) . . . . ? C36 N37 C41 C42 10.8(3) . . . . ? N37 C41 C42 C43 174.8(2) . . . . ? C46 C41 C42 C43 -2.1(3) . . . . ? C41 C42 C43 C44 0.8(4) . . . . ? C42 C43 C44 C45 0.8(4) . . . . ? C42 C43 C44 C47 -175.5(2) . . . . ? C43 C44 C45 C46 -1.0(4) . . . . ? C47 C44 C45 C46 175.1(2) . . . . ? C44 C45 C46 C41 -0.4(4) . . . . ? N37 C41 C46 C45 -174.9(2) . . . . ? C42 C41 C46 C45 1.9(3) . . . . ? C45 C44 C47 C50 142.1(2) . . . . ? C43 C44 C47 C50 -41.9(3) . . . . ? C45 C44 C47 C48 22.6(3) . . . . ? C43 C44 C47 C48 -161.4(2) . . . . ? C45 C44 C47 C49 -95.6(3) . . . . ? C43 C44 C47 C49 80.4(3) . . . . ? C44 C47 C50 C55 130.6(3) . . . . ? C48 C47 C50 C55 -107.6(3) . . . . ? C49 C47 C50 C55 11.5(3) . . . . ? C44 C47 C50 C51 -52.4(3) . . . . ? C48 C47 C50 C51 69.4(3) . . . . ? C49 C47 C50 C51 -171.5(2) . . . . ? C55 C50 C51 C52 1.1(4) . . . . ? C47 C50 C51 C52 -176.1(2) . . . . ? C50 C51 C52 C53 -0.6(4) . . . . ? C51 C52 C53 C54 -0.2(4) . . . . ? C51 C52 C53 C56 -179.0(2) . . . . ? C52 C53 C54 C55 0.3(4) . . . . ? C56 C53 C54 C55 179.1(2) . . . . ? C51 C50 C55 C54 -1.0(4) . . . . ? C47 C50 C55 C54 176.1(2) . . . . ? C53 C54 C55 C50 0.3(4) . . . . ? C54 C53 C56 C59 127.9(3) . . . . ? C52 C53 C56 C59 -53.4(3) . . . . ? C54 C53 C56 C58 8.5(3) . . . . ? C52 C53 C56 C58 -172.7(2) . . . . ? C54 C53 C56 C57 -110.5(3) . . . . ? C52 C53 C56 C57 68.3(3) . . . . ? C53 C56 C59 C60 124.6(3) . . . . ? C58 C56 C59 C60 -113.7(3) . . . . ? C57 C56 C59 C60 5.3(4) . . . . ? C53 C56 C59 C64 -55.3(3) . . . . ? C58 C56 C59 C64 66.5(3) . . . . ? C57 C56 C59 C64 -174.5(2) . . . . ? C64 C59 C60 C61 1.0(4) . . . . ? C56 C59 C60 C61 -178.9(2) . . . . ? C59 C60 C61 C62 -0.5(4) . . . . ? C8 N7 C62 C61 -13.3(3) . . . . ? C6 N7 C62 C61 -163.0(2) . . . . ? C8 N7 C62 C63 168.7(2) . . . . ? C6 N7 C62 C63 19.1(3) . . . . ? C60 C61 C62 N7 -177.9(2) . . . . ? C60 C61 C62 C63 0.2(4) . . . . ? N7 C62 C63 C64 177.7(2) . . . . ? C61 C62 C63 C64 -0.4(3) . . . . ? C62 C63 C64 C59 1.0(4) . . . . ? C60 C59 C64 C63 -1.2(4) . . . . ? C56 C59 C64 C63 178.7(2) . . . . ? C8 P1 C65 C70 50.2(2) . . . . ? C2 P1 C65 C70 -55.5(2) . . . . ? C8 P1 C65 C66 -127.57(18) . . . . ? C2 P1 C65 C66 126.80(18) . . . . ? C70 C65 C66 C67 -2.8(3) . . . . ? P1 C65 C66 C67 175.10(18) . . . . ? C70 C65 C66 C71 177.8(2) . . . . ? P1 C65 C66 C71 -4.4(3) . . . . ? C65 C66 C67 C68 0.7(4) . . . . ? C71 C66 C67 C68 -179.8(2) . . . . ? C66 C67 C68 C69 1.4(4) . . . . ? C66 C67 C68 C74 -176.3(2) . . . . ? C67 C68 C69 C70 -1.6(4) . . . . ? C74 C68 C69 C70 176.1(2) . . . . ? C68 C69 C70 C65 -0.5(4) . . . . ? C68 C69 C70 C77 178.1(2) . . . . ? C66 C65 C70 C69 2.7(3) . . . . ? P1 C65 C70 C69 -174.99(18) . . . . ? C66 C65 C70 C77 -175.9(2) . . . . ? P1 C65 C70 C77 6.5(3) . . . . ? C67 C66 C71 C73 -69.9(3) . . . . ? C65 C66 C71 C73 109.5(3) . . . . ? C67 C66 C71 C72 54.5(3) . . . . ? C65 C66 C71 C72 -126.1(3) . . . . ? C67 C68 C74 C75 -149.5(3) . . . . ? C69 C68 C74 C75 32.9(4) . . . . ? C67 C68 C74 C76 83.3(3) . . . . ? C69 C68 C74 C76 -94.3(3) . . . . ? C69 C70 C77 C79 62.3(3) . . . . ? C65 C70 C77 C79 -119.1(3) . . . . ? C69 C70 C77 C78 -62.3(3) . . . . ? C65 C70 C77 C78 116.3(3) . . . . ? C4 P5 C80 C85 -125.08(19) . . . . ? C6 P5 C80 C85 128.80(19) . . . . ? C4 P5 C80 C81 56.1(2) . . . . ? C6 P5 C80 C81 -50.0(2) . . . . ? C85 C80 C81 C82 -1.7(4) . . . . ? P5 C80 C81 C82 177.1(2) . . . . ? C85 C80 C81 C86 176.3(2) . . . . ? P5 C80 C81 C86 -4.9(4) . . . . ? C80 C81 C82 C83 0.9(4) . . . . ? C86 C81 C82 C83 -177.2(3) . . . . ? C81 C82 C83 C84 0.2(4) . . . . ? C81 C82 C83 C89 177.5(3) . . . . ? C82 C83 C84 C85 -0.5(4) . . . . ? C89 C83 C84 C85 -177.6(3) . . . . ? C83 C84 C85 C80 -0.4(4) . . . . ? C83 C84 C85 C92 179.2(3) . . . . ? C81 C80 C85 C84 1.4(4) . . . . ? P5 C80 C85 C84 -177.5(2) . . . . ? C81 C80 C85 C92 -178.1(3) . . . . ? P5 C80 C85 C92 3.0(4) . . . . ? C82 C81 C86 C88 68.9(3) . . . . ? C80 C81 C86 C88 -109.1(3) . . . . ? C82 C81 C86 C87 -55.2(3) . . . . ? C80 C81 C86 C87 126.8(3) . . . . ? C84 C83 C89 C90 -26.8(5) . . . . ? C82 C83 C89 C90 156.2(3) . . . . ? C84 C83 C89 C91 99.0(4) . . . . ? C82 C83 C89 C91 -78.1(4) . . . . ? C84 C85 C92 C94 -61.7(4) . . . . ? C80 C85 C92 C94 117.9(3) . . . . ? C84 C85 C92 C93 60.4(4) . . . . ? C80 C85 C92 C93 -120.0(3) . . . . ? C34 P35 C95 C100 -118.35(19) . . . . ? C36 P35 C95 C100 135.94(18) . . . . ? C34 P35 C95 C96 58.8(2) . . . . ? C36 P35 C95 C96 -46.9(2) . . . . ? C100 C95 C96 C97 1.0(4) . . . . ? P35 C95 C96 C97 -176.1(2) . . . . ? C100 C95 C96 C101 -179.8(2) . . . . ? P35 C95 C96 C101 3.1(3) . . . . ? C95 C96 C97 C98 0.2(4) . . . . ? C101 C96 C97 C98 -179.0(3) . . . . ? C96 C97 C98 C99 -1.1(5) . . . . ? C96 C97 C98 C104 179.1(3) . . . . ? C97 C98 C99 C100 0.9(5) . . . . ? C104 C98 C99 C100 -179.4(3) . . . . ? C98 C99 C100 C95 0.3(4) . . . . ? C98 C99 C100 C107 178.4(3) . . . . ? C96 C95 C100 C99 -1.2(4) . . . . ? P35 C95 C100 C99 176.1(2) . . . . ? C96 C95 C100 C107 -179.2(2) . . . . ? P35 C95 C100 C107 -1.8(3) . . . . ? C97 C96 C101 C103 -65.0(3) . . . . ? C95 C96 C101 C103 115.8(3) . . . . ? C97 C96 C101 C102 59.7(3) . . . . ? C95 C96 C101 C102 -119.5(3) . . . . ? C97 C98 C104 C105 59.2(6) . . . . ? C99 C98 C104 C105 -120.6(5) . . . . ? C97 C98 C104 C106 -142.8(4) . . . . ? C99 C98 C104 C106 37.5(6) . . . . ? C99 C100 C107 C109 62.3(3) . . . . ? C95 C100 C107 C109 -119.7(3) . . . . ? C99 C100 C107 C108 -62.3(3) . . . . ? C95 C100 C107 C108 115.7(3) . . . . ? C38 P39 C110 C115 53.1(2) . . . . ? C40 P39 C110 C115 -52.6(2) . . . . ? C38 P39 C110 C111 -126.48(18) . . . . ? C40 P39 C110 C111 127.79(18) . . . . ? C115 C110 C111 C112 -1.3(3) . . . . ? P39 C110 C111 C112 178.33(18) . . . . ? C115 C110 C111 C116 177.9(2) . . . . ? P39 C110 C111 C116 -2.4(3) . . . . ? C110 C111 C112 C113 0.7(4) . . . . ? C116 C111 C112 C113 -178.6(2) . . . . ? C111 C112 C113 C114 0.0(4) . . . . ? C111 C112 C113 C119 -179.2(2) . . . . ? C112 C113 C114 C115 0.0(4) . . . . ? C119 C113 C114 C115 179.2(2) . . . . ? C113 C114 C115 C110 -0.7(4) . . . . ? C113 C114 C115 C122 177.5(2) . . . . ? C111 C110 C115 C114 1.3(3) . . . . ? P39 C110 C115 C114 -178.27(18) . . . . ? C111 C110 C115 C122 -176.7(2) . . . . ? P39 C110 C115 C122 3.6(3) . . . . ? C112 C111 C116 C117 -72.9(3) . . . . ? C110 C111 C116 C117 107.8(3) . . . . ? C112 C111 C116 C118 51.5(3) . . . . ? C110 C111 C116 C118 -127.7(3) . . . . ? C112 C113 C119 C121 -139.7(3) . . . . ? C114 C113 C119 C121 41.1(3) . . . . ? C112 C113 C119 C120 95.5(3) . . . . ? C114 C113 C119 C120 -83.7(3) . . . . ? C114 C115 C122 C123 64.8(3) . . . . ? C110 C115 C122 C123 -117.1(3) . . . . ? C114 C115 C122 C124 -60.5(3) . . . . ? C110 C115 C122 C124 117.6(3) . . . . ? C1F C1A C1B C1C 1.9(8) . . . . ? C1A C1B C1C C1D -0.7(9) . . . . ? C1B C1C C1D C1E -0.4(10) . . . . ? C1C C1D C1E C1F 0.2(9) . . . . ? C1B C1A C1F C1E -2.1(8) . . . . ? C1D C1E C1F C1A 1.0(8) . . . . ? C2F C2A C2B C2C 1.7(7) . . . . ? C2A C2B C2C C2D 0.3(8) . . . . ? C2B C2C C2D C2E -2.0(7) . . . . ? C2C C2D C2E C2F 1.7(7) . . . . ? C2D C2E C2F C2A 0.4(8) . . . . ? C2B C2A C2F C2E -2.1(8) . . . . ? C3F C3A C3B C3C 0.2(6) . . . . ? C3A C3B C3C C3D -0.2(6) . . . . ? C3B C3C C3D C3E -0.1(6) . . . . ? C3C C3D C3E C3F 0.4(5) . . . . ? C3D C3E C3F C3A -0.4(5) . . . . ? C3B C3A C3F C3E 0.1(6) . . . . ? C4F C4A C4B C4C 2.7(10) . . . . ? C4A C4B C4C C4D -2.2(8) . . . . ? C4B C4C C4D C4E 0.4(7) . . . . ? C4C C4D C4E C4F 0.8(8) . . . . ? C4D C4E C4F C4A -0.2(10) . . . . ? C4B C4A C4F C4E -1.5(11) . . . . ? C5F C5A C5B C5C 0.0 . . . . ? C5A C5B C5C C5D 0.0 . . . . ? C5B C5C C5D C5E 0.0 . . . . ? C5C C5D C5E C5F 0.0 . . . . ? C5D C5E C5F C5A 0.0 . . . . ? C5B C5A C5F C5E 0.0 . . . . ? C5FB C5AB C5BB C5CB 0.0 . . . . ? C5AB C5BB C5CB C5DB 0.0 . . . . ? C5BB C5CB C5DB C5EB 0.0 . . . . ? C5CB C5DB C5EB C5FB 0.0 . . . . ? C5DB C5EB C5FB C5AB 0.0 . . . . ? C5BB C5AB C5FB C5EB 0.0 . . . . ? C6F C6A C6B C6C 0.1(7) . . . . ? C6A C6B C6C C6D 0.0(6) . . . . ? C6B C6C C6D C6E 0.4(7) . . . . ? C6C C6D C6E C6F -0.8(7) . . . . ? C6B C6A C6F C6E -0.4(7) . . . . ? C6D C6E C6F C6A 0.8(7) . . . . ? C7F C7A C7B C7C 0.6(6) . . . . ? C7A C7B C7C C7D -1.6(6) . . . . ? C7B C7C C7D C7E 0.6(7) . . . . ? C7C C7D C7E C7F 1.4(7) . . . . ? C7D C7E C7F C7A -2.5(7) . . . . ? C7B C7A C7F C7E 1.4(6) . . . . ? C8F C8A C8B C8C -0.5(5) . . . . ? C8A C8B C8C C8D -0.6(6) . . . . ? C8B C8C C8D C8E 1.8(6) . . . . ? C8C C8D C8E C8F -1.8(6) . . . . ? C8B C8A C8F C8E 0.5(6) . . . . ? C8D C8E C8F C8A 0.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.40 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.396 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.044 _chemical_compound_source synthesis