# Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _publ_contact_author_name 'Colin Suckling' _publ_contact_author_email C.J.SUCKLING@STRATH.AC.UK _publ_section_title ; A divergent synthesis of minor groove binders with tail group variation ; loop_ _publ_author_name 'C Suckling' 'David Breen' 'Alan R. Kennedy' # Attachment 'foox.cif' data_foox _database_code_depnum_ccdc_archive 'CCDC 701644' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H20 N5 O4 P S' _chemical_formula_weight 361.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 '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' O O 0.0106 0.0060 '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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.0006(6) _cell_length_b 10.8282(3) _cell_length_c 25.5950(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.184(2) _cell_angle_gamma 90.00 _cell_volume 4938.0(3) _cell_formula_units_Z 12 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9756 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 0.321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details sadabs _exptl_special_details ; SOTON NCS collection 2007src0513. Weak & twinned. Model based on shelx hklf 5 treatment with twin law describing a 180 degree rotation about 1 0 0. BASF parameter refined to 0.14835. Disregarding the twin law gives a solution with R approx. 0.12 ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'FR591 rotating anode' _diffrn_radiation_monochromator '10cm confocal mirrors' _diffrn_measurement_device_type 'Apex II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36539 _diffrn_reflns_av_R_equivalents 0.0654 _diffrn_reflns_av_sigmaI/netI 0.1164 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 24.00 _reflns_number_total 28548 _reflns_number_gt 19205 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0000P)^2^+27.3915P] 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 28548 _refine_ls_number_parameters 621 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1381 _refine_ls_R_factor_gt 0.0904 _refine_ls_wR_factor_ref 0.2004 _refine_ls_wR_factor_gt 0.1730 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _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 O4A O 0.2673(4) 0.6453(7) 0.0713(3) 0.028(2) Uiso 0.50 1 d P A 1 N3A N 0.2023(4) 0.7767(7) 0.1549(3) 0.013(2) Uiso 0.50 1 d P A 1 H3A H 0.2157 0.8249 0.1302 0.015 Uiso 0.50 1 calc PR A 1 C7A C 0.2113(5) 0.6434(9) 0.1514(4) 0.013(3) Uiso 0.50 1 d P A 1 H7A1 H 0.1670 0.6079 0.1291 0.015 Uiso 0.50 1 calc PR A 1 H7A2 H 0.2143 0.6067 0.1871 0.015 Uiso 0.50 1 calc PR A 1 C8A C 0.2813(7) 0.6114(11) 0.1282(5) 0.021(4) Uiso 0.50 1 d P A 1 H8A1 H 0.3248 0.6579 0.1464 0.025 Uiso 0.50 1 calc PR A 1 H8A2 H 0.2921 0.5220 0.1322 0.025 Uiso 0.50 1 calc PR A 1 N3B N 0.2272(4) 0.7721(7) 0.1605(3) 0.016(2) Uiso 0.50 1 d P A 2 H3B H 0.2541 0.8213 0.1433 0.019 Uiso 0.50 1 calc PR A 2 O4B O 0.2885(4) 0.6338(6) 0.0756(3) 0.0099(18) Uiso 0.50 1 d P A 2 C7B C 0.2342(6) 0.6376(9) 0.1563(4) 0.016(3) Uiso 0.50 1 d P A 2 H7B1 H 0.1884 0.6037 0.1351 0.019 Uiso 0.50 1 calc PR A 2 H7B2 H 0.2391 0.6003 0.1919 0.019 Uiso 0.50 1 calc PR A 2 C8B C 0.3007(6) 0.6057(11) 0.1311(5) 0.016(3) Uiso 0.50 1 d P A 2 H8B1 H 0.3447 0.6525 0.1483 0.019 Uiso 0.50 1 calc PR A 2 H8B2 H 0.3117 0.5165 0.1360 0.019 Uiso 0.50 1 calc PR A 2 S2 S -0.21414(7) 0.39382(9) 0.39854(5) 0.0345(3) Uani 1 1 d . . . S3 S 0.05679(7) 1.36655(9) 0.10752(4) 0.0330(3) Uani 1 1 d . . . P2 P -0.17719(6) 0.25941(9) 0.44553(4) 0.0227(3) Uani 1 1 d . . . P3 P 0.01723(6) 1.24876(9) 0.05330(4) 0.0226(3) Uani 1 1 d . . . O1 O 0.22015(15) 1.3686(2) 0.20292(11) 0.0276(7) Uani 1 1 d . . . O2 O 0.28751(16) 1.2705(2) 0.15215(11) 0.0290(7) Uani 1 1 d . . . O3 O 0.14025(15) 0.7598(2) 0.22118(11) 0.0308(7) Uani 1 1 d . A . O5 O -0.00362(17) 0.8711(2) 0.34487(12) 0.0372(8) Uani 1 1 d . . . O6 O -0.11412(17) 0.7913(2) 0.34809(11) 0.0320(8) Uani 1 1 d . . . O7 O 0.01462(16) 0.2620(2) 0.28232(12) 0.0386(8) Uani 1 1 d . . . O8 O -0.13781(15) 0.1545(2) 0.41452(10) 0.0223(7) Uani 1 1 d . . . O9 O -0.09893(16) 1.8427(2) 0.21878(11) 0.0313(8) Uani 1 1 d . . . O10 O -0.03921(17) 1.7599(2) 0.15965(11) 0.0365(8) Uani 1 1 d . . . O11 O -0.19444(16) 1.2353(2) 0.20604(11) 0.0330(8) Uani 1 1 d . B . O12 O -0.02772(15) 1.1385(2) 0.07715(10) 0.0258(7) Uani 1 1 d . . . N1 N 0.23978(18) 1.2734(3) 0.18260(12) 0.0189(8) Uani 1 1 d . . . N2 N 0.13493(19) 1.0252(3) 0.22826(13) 0.0252(9) Uani 1 1 d . . . N6 N -0.0476(2) 0.7833(3) 0.34089(13) 0.0242(9) Uani 1 1 d . . . N7 N 0.04293(18) 0.5247(3) 0.29045(13) 0.0219(8) Uani 1 1 d . . . N8 N -0.08135(18) 0.2822(2) 0.32856(13) 0.0221(8) Uani 1 1 d . . . H8 H -0.1088 0.3327 0.3447 0.027 Uiso 1 1 calc R . . N9 N -0.11431(19) 0.2821(3) 0.49785(13) 0.0295(9) Uani 1 1 d . . . N10 N -0.24043(19) 0.1997(3) 0.47784(13) 0.0256(9) Uani 1 1 d . . . N11 N -0.0835(2) 1.7538(3) 0.19187(13) 0.0276(9) Uani 1 1 d . . . N12 N -0.19201(18) 1.4988(3) 0.22690(12) 0.0204(8) Uani 1 1 d . . . N14 N -0.04143(19) 1.2927(3) 0.00180(13) 0.0266(9) Uani 1 1 d . . . N15 N 0.07879(19) 1.1908(3) 0.01816(13) 0.0252(9) Uani 1 1 d . . . C1 C 0.2062(2) 1.1604(3) 0.19422(15) 0.0219(10) Uani 1 1 d . . . C2 C 0.2224(2) 1.0433(3) 0.17524(15) 0.0220(10) Uani 1 1 d . . . H2 H 0.2576 1.0248 0.1519 0.026 Uiso 1 1 calc R . . C3 C 0.1776(2) 0.9605(3) 0.19687(15) 0.0211(10) Uani 1 1 d . A . C4 C 0.1511(2) 1.1472(3) 0.22680(16) 0.0220(10) Uani 1 1 d . . . H4 H 0.1291 1.2115 0.2446 0.026 Uiso 1 1 calc R . . C5 C 0.0795(2) 0.9765(3) 0.26077(18) 0.0348(12) Uani 1 1 d . . . H5A H 0.0533 1.0456 0.2749 0.052 Uiso 1 1 calc R . . H5B H 0.1055 0.9275 0.2900 0.052 Uiso 1 1 calc R . . H5C H 0.0430 0.9244 0.2388 0.052 Uiso 1 1 calc R . . C6 C 0.1753(2) 0.8234(3) 0.19335(16) 0.0255(10) Uani 1 1 d . . . C9 C 0.3767(2) 0.6445(4) -0.03413(16) 0.0293(11) Uani 1 1 d . . . H9A H 0.3564 0.5596 -0.0387 0.035 Uiso 1 1 d R A . H9B H 0.4212 0.6513 -0.0526 0.035 Uiso 1 1 d R . . C10 C 0.3183(2) 0.7385(4) -0.05499(16) 0.0303(11) Uani 1 1 d . A . H10A H 0.3418 0.8169 -0.0640 0.036 Uiso 1 1 d R . . H10B H 0.2865 0.7064 -0.0868 0.036 Uiso 1 1 d R . . C13 C -0.0221(2) 0.6641(3) 0.32654(16) 0.0215(10) Uani 1 1 d . . . C14 C -0.0570(2) 0.5501(3) 0.33230(15) 0.0196(10) Uani 1 1 d . . . H14 H -0.1006 0.5356 0.3485 0.024 Uiso 1 1 calc R . . C15 C -0.0157(2) 0.4642(3) 0.30999(15) 0.0188(10) Uani 1 1 d . . . C16 C 0.0393(2) 0.6457(3) 0.30070(16) 0.0232(10) Uani 1 1 d . . . H16 H 0.0729 0.7075 0.2918 0.028 Uiso 1 1 calc R . . C17 C 0.0991(2) 0.4724(3) 0.26063(17) 0.0303(12) Uani 1 1 d . . . H17A H 0.1308 0.5388 0.2501 0.045 Uiso 1 1 calc R . . H17B H 0.0737 0.4305 0.2291 0.045 Uiso 1 1 calc R . . H17C H 0.1302 0.4129 0.2828 0.045 Uiso 1 1 calc R . . C18 C -0.0251(2) 0.3281(3) 0.30549(16) 0.0205(10) Uani 1 1 d . . . C19 C -0.0982(2) 0.1503(3) 0.32748(15) 0.0222(10) Uani 1 1 d . . . H19A H -0.0527 0.1035 0.3422 0.027 Uiso 1 1 calc R . . H19B H -0.1132 0.1232 0.2905 0.027 Uiso 1 1 calc R . . C20 C -0.1611(2) 0.1235(3) 0.35953(15) 0.0219(10) Uani 1 1 d . . . H20A H -0.2060 0.1724 0.3455 0.026 Uiso 1 1 calc R . . H20B H -0.1746 0.0349 0.3564 0.026 Uiso 1 1 calc R . . C21 C -0.1470(3) 0.2610(4) 0.54654(16) 0.0345(11) Uani 1 1 d . . . H21A H -0.1678 0.3387 0.5588 0.041 Uiso 1 1 calc R . . H21B H -0.1086 0.2291 0.5748 0.041 Uiso 1 1 calc R . . C22 C -0.2086(3) 0.1667(4) 0.53222(16) 0.0335(12) Uani 1 1 d . . . H22A H -0.1879 0.0819 0.5339 0.040 Uiso 1 1 calc R . . H22B H -0.2470 0.1727 0.5562 0.040 Uiso 1 1 calc R . . C23 C -0.0562(2) 0.3765(4) 0.49895(19) 0.0426(13) Uani 1 1 d . . . H23A H -0.0770 0.4569 0.5070 0.064 Uiso 1 1 calc R . . H23B H -0.0387 0.3802 0.4645 0.064 Uiso 1 1 calc R . . H23C H -0.0141 0.3558 0.5262 0.064 Uiso 1 1 calc R . . C24 C -0.3005(2) 0.1216(4) 0.45206(17) 0.0372(12) Uani 1 1 d . . . H24A H -0.2821 0.0367 0.4502 0.056 Uiso 1 1 calc R . . H24B H -0.3170 0.1524 0.4163 0.056 Uiso 1 1 calc R . . H24C H -0.3428 0.1232 0.4723 0.056 Uiso 1 1 calc R . . C25 C -0.1175(2) 1.6377(3) 0.19959(15) 0.0203(10) Uani 1 1 d . . . C26 C -0.0992(2) 1.5240(3) 0.17813(15) 0.0247(10) Uani 1 1 d . . . H26 H -0.0624 1.5097 0.1557 0.030 Uiso 1 1 calc R . . C27 C -0.1457(2) 1.4376(3) 0.19628(15) 0.0211(10) Uani 1 1 d . B . C28 C -0.1738(2) 1.6198(3) 0.23001(15) 0.0223(10) Uani 1 1 d . . . H28 H -0.1957 1.6811 0.2496 0.027 Uiso 1 1 calc R . . C29 C -0.2518(2) 1.4455(3) 0.25387(16) 0.0259(11) Uani 1 1 d . . . H29A H -0.2755 1.5111 0.2720 0.039 Uiso 1 1 calc R . . H29B H -0.2300 1.3839 0.2797 0.039 Uiso 1 1 calc R . . H29C H -0.2895 1.4059 0.2278 0.039 Uiso 1 1 calc R . . C30 C -0.1486(3) 1.3026(3) 0.18875(16) 0.0268(11) Uani 1 1 d . . . C33 C -0.0134(2) 1.2690(4) -0.04829(16) 0.0328(11) Uani 1 1 d . B . H33A H 0.0100 1.3440 -0.0608 0.039 Uiso 1 1 calc R . . H33B H -0.0546 1.2418 -0.0757 0.039 Uiso 1 1 calc R . . C34 C 0.0443(2) 1.1670(4) -0.03554(16) 0.0282(11) Uani 1 1 d . B . H34A H 0.0198 1.0850 -0.0383 0.034 Uiso 1 1 calc R . . H34B H 0.0822 1.1699 -0.0600 0.034 Uiso 1 1 calc R . . C35 C -0.0937(2) 1.3951(3) 0.00359(17) 0.0360(12) Uani 1 1 d . . . H35A H -0.0719 1.4705 -0.0089 0.054 Uiso 1 1 calc R . . H35B H -0.1034 1.4071 0.0400 0.054 Uiso 1 1 calc R . . H35C H -0.1410 1.3763 -0.0191 0.054 Uiso 1 1 calc R . . C36 C 0.1370(2) 1.1063(4) 0.04202(18) 0.0379(12) Uani 1 1 d . . . H36A H 0.1159 1.0231 0.0434 0.057 Uiso 1 1 calc R . . H36B H 0.1560 1.1340 0.0779 0.057 Uiso 1 1 calc R . . H36C H 0.1782 1.1049 0.0208 0.057 Uiso 1 1 calc R . . N13A N -0.1065(5) 1.2578(7) 0.1585(3) 0.012(2) Uiso 0.50 1 d P B 1 H13A H -0.0832 1.3079 0.1391 0.014 Uiso 0.50 1 calc PR B 1 C31A C -0.0953(6) 1.1236(10) 0.1546(5) 0.019(3) Uiso 0.50 1 d P B 1 H31A H -0.1387 1.0861 0.1321 0.023 Uiso 0.50 1 calc PR B 1 H31B H -0.0913 1.0858 0.1901 0.023 Uiso 0.50 1 calc PR B 1 C32A C -0.0248(6) 1.0993(10) 0.1312(5) 0.018(3) Uiso 0.50 1 d P B 1 H32A H 0.0174 1.1420 0.1529 0.022 Uiso 0.50 1 calc PR B 1 H32B H -0.0142 1.0095 0.1332 0.022 Uiso 0.50 1 calc PR B 1 N13B N -0.0842(5) 1.2542(7) 0.1652(3) 0.013(2) Uiso 0.50 1 d P B 2 H13B H -0.0522 1.3062 0.1541 0.016 Uiso 0.50 1 calc PR B 2 C31B C -0.0729(6) 1.1237(10) 0.1600(5) 0.019(3) Uiso 0.50 1 d P B 2 H31C H -0.1180 1.0870 0.1391 0.023 Uiso 0.50 1 calc PR B 2 H31D H -0.0664 1.0852 0.1954 0.023 Uiso 0.50 1 calc PR B 2 C32B C -0.0045(6) 1.0955(10) 0.1333(5) 0.016(3) Uiso 0.50 1 d P B 2 H32C H 0.0401 1.1414 0.1502 0.019 Uiso 0.50 1 calc PR B 2 H32D H 0.0069 1.0060 0.1345 0.019 Uiso 0.50 1 calc PR B 2 P1A P 0.33514(19) 0.7333(3) 0.04869(13) 0.0196(11) Uiso 0.50 1 d P . . P1B P 0.31788(19) 0.7438(3) 0.04297(14) 0.0194(11) Uiso 0.50 1 d P . . S1A S 0.34004(14) 0.8897(2) 0.08768(9) 0.0219(6) Uiso 0.50 1 d P A . S1B S 0.36914(15) 0.8659(2) 0.09680(10) 0.0278(7) Uiso 0.50 1 d P A . N4 N 0.3965(9) 0.6849(12) 0.0233(6) 0.032(5) Uiso 0.50 1 d P A 1 N5 N 0.2687(6) 0.7494(10) -0.0153(4) 0.023(4) Uiso 0.50 1 d P A 1 C11 C 0.4539(7) 0.6262(10) 0.0569(5) 0.040(3) Uiso 0.50 1 d P A 1 H11A H 0.4635 0.6713 0.0903 0.060 Uiso 0.50 1 calc PR A 1 H11B H 0.4997 0.6247 0.0402 0.060 Uiso 0.50 1 calc PR A 1 H11C H 0.4387 0.5414 0.0635 0.060 Uiso 0.50 1 calc PR A 1 C12A C 0.2231(6) 0.8593(9) -0.0103(4) 0.032(3) Uiso 0.50 1 d P A 1 H12A H 0.2536 0.9334 -0.0130 0.048 Uiso 0.50 1 calc PR A 1 H12B H 0.2050 0.8584 0.0240 0.048 Uiso 0.50 1 calc PR A 1 H12C H 0.1802 0.8598 -0.0385 0.048 Uiso 0.50 1 calc PR A 1 C11B C 0.4558(7) 0.5832(10) 0.0501(4) 0.037(3) Uiso 0.50 1 d P A 2 H11D H 0.4368 0.4987 0.0512 0.056 Uiso 0.50 1 calc PR A 2 H11E H 0.4685 0.6147 0.0862 0.056 Uiso 0.50 1 calc PR A 2 H11F H 0.5008 0.5837 0.0325 0.056 Uiso 0.50 1 calc PR A 2 C12B C 0.2076(5) 0.8344(9) -0.0273(4) 0.022(2) Uiso 0.50 1 d P A 2 H12D H 0.1768 0.8420 0.0012 0.033 Uiso 0.50 1 calc PR A 2 H12E H 0.1795 0.7891 -0.0569 0.033 Uiso 0.50 1 calc PR A 2 H12F H 0.2201 0.9169 -0.0391 0.033 Uiso 0.50 1 calc PR A 2 N4B N 0.3966(8) 0.6642(12) 0.0200(5) 0.022(4) Uiso 0.50 1 d P A 2 N5B N 0.2804(6) 0.7640(9) -0.0070(4) 0.016(3) Uiso 0.50 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S2 0.0497(8) 0.0250(6) 0.0329(7) 0.0077(5) 0.0201(7) 0.0117(6) S3 0.0536(8) 0.0224(6) 0.0248(7) -0.0036(5) 0.0117(6) -0.0069(6) P2 0.0265(7) 0.0213(6) 0.0215(6) -0.0011(5) 0.0077(6) -0.0035(5) P3 0.0333(7) 0.0173(5) 0.0182(6) 0.0001(5) 0.0071(6) 0.0019(5) O1 0.0367(19) 0.0129(14) 0.0346(19) -0.0023(13) 0.0099(16) 0.0010(13) O2 0.0409(19) 0.0234(15) 0.0255(17) -0.0029(12) 0.0139(17) -0.0081(14) O3 0.0375(19) 0.0202(15) 0.0369(19) -0.0006(13) 0.0133(17) -0.0002(14) O5 0.047(2) 0.0170(15) 0.050(2) -0.0054(14) 0.0122(18) -0.0117(16) O6 0.041(2) 0.0249(16) 0.035(2) 0.0026(13) 0.0214(17) 0.0076(14) O7 0.041(2) 0.0189(15) 0.062(2) -0.0063(15) 0.0268(19) -0.0013(15) O8 0.0342(18) 0.0176(14) 0.0149(15) -0.0010(11) 0.0031(15) 0.0002(13) O9 0.040(2) 0.0181(15) 0.0367(19) -0.0049(13) 0.0077(17) -0.0011(14) O10 0.051(2) 0.0308(17) 0.0314(18) 0.0021(14) 0.0186(18) -0.0117(16) O11 0.042(2) 0.0163(15) 0.042(2) 0.0004(13) 0.0096(17) -0.0028(15) O12 0.0438(19) 0.0182(14) 0.0169(16) 0.0016(11) 0.0089(15) -0.0030(14) N1 0.025(2) 0.0131(18) 0.0169(19) -0.0021(14) -0.0014(18) -0.0025(16) N2 0.027(2) 0.0153(18) 0.035(2) 0.0003(15) 0.0091(19) -0.0006(16) N6 0.036(2) 0.020(2) 0.017(2) 0.0008(15) 0.0068(19) 0.0032(19) N7 0.021(2) 0.0143(18) 0.032(2) 0.0044(15) 0.0088(19) 0.0026(15) N8 0.026(2) 0.0102(17) 0.032(2) -0.0006(14) 0.0106(19) 0.0011(15) N9 0.032(2) 0.037(2) 0.020(2) -0.0111(16) 0.0047(19) -0.0147(18) N10 0.027(2) 0.030(2) 0.021(2) 0.0033(15) 0.0067(19) -0.0065(17) N11 0.040(2) 0.0208(19) 0.022(2) 0.0017(16) 0.004(2) 0.0003(18) N12 0.029(2) 0.0133(17) 0.0175(19) 0.0027(14) -0.0025(18) -0.0041(16) N14 0.034(2) 0.0264(19) 0.020(2) 0.0028(15) 0.0053(19) 0.0078(17) N15 0.032(2) 0.0215(18) 0.022(2) -0.0051(15) 0.0030(19) 0.0052(17) C1 0.028(3) 0.014(2) 0.022(2) 0.0011(17) -0.001(2) -0.0051(19) C2 0.029(3) 0.022(2) 0.014(2) 0.0038(17) -0.002(2) -0.002(2) C3 0.028(3) 0.013(2) 0.023(2) -0.0024(17) 0.005(2) -0.0032(19) C4 0.019(2) 0.011(2) 0.036(3) 0.0019(18) 0.001(2) -0.0004(18) C5 0.030(3) 0.019(2) 0.058(3) 0.002(2) 0.017(3) 0.002(2) C6 0.031(3) 0.020(2) 0.024(3) 0.0034(19) -0.003(2) -0.004(2) C9 0.029(3) 0.033(2) 0.027(3) -0.001(2) 0.010(2) 0.002(2) C10 0.038(3) 0.034(2) 0.021(3) 0.001(2) 0.011(2) 0.005(2) C13 0.021(2) 0.019(2) 0.027(3) -0.0013(18) 0.010(2) 0.0013(19) C14 0.022(2) 0.023(2) 0.016(2) 0.0000(17) 0.007(2) -0.0052(19) C15 0.022(2) 0.013(2) 0.021(2) 0.0019(17) 0.000(2) -0.0005(18) C16 0.025(3) 0.014(2) 0.029(3) 0.0024(18) 0.001(2) -0.0017(19) C17 0.024(3) 0.026(2) 0.046(3) 0.003(2) 0.020(2) 0.003(2) C18 0.015(2) 0.020(2) 0.025(3) 0.0026(18) -0.001(2) 0.0022(19) C19 0.030(3) 0.013(2) 0.022(2) -0.0014(17) 0.002(2) -0.0056(19) C20 0.025(3) 0.016(2) 0.023(2) 0.0014(17) -0.002(2) -0.0008(19) C21 0.048(3) 0.040(3) 0.015(2) -0.001(2) 0.002(2) 0.004(3) C22 0.044(3) 0.035(3) 0.023(3) 0.004(2) 0.010(3) -0.001(2) C23 0.028(3) 0.039(3) 0.061(4) -0.025(2) 0.007(3) -0.020(2) C24 0.030(3) 0.043(3) 0.040(3) -0.001(2) 0.008(3) -0.008(2) C25 0.033(3) 0.011(2) 0.017(2) 0.0031(16) 0.003(2) -0.0034(19) C26 0.037(3) 0.022(2) 0.013(2) 0.0030(17) 0.001(2) -0.002(2) C27 0.032(3) 0.021(2) 0.010(2) -0.0025(17) 0.002(2) 0.002(2) C28 0.029(3) 0.015(2) 0.020(2) 0.0013(17) -0.003(2) -0.0003(19) C29 0.030(3) 0.016(2) 0.031(3) 0.0033(18) 0.004(2) 0.004(2) C30 0.045(3) 0.018(2) 0.016(2) 0.0003(18) 0.001(2) -0.001(2) C33 0.042(3) 0.033(2) 0.025(3) 0.003(2) 0.009(2) 0.001(2) C34 0.029(3) 0.030(2) 0.026(3) 0.001(2) 0.007(2) 0.004(2) C35 0.031(3) 0.033(3) 0.047(3) 0.007(2) 0.014(3) 0.006(2) C36 0.038(3) 0.033(3) 0.043(3) 0.002(2) 0.006(3) 0.011(2) _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 O4A C8A 1.488(14) . ? O4A P1B 1.637(8) . ? O4A P1A 1.713(8) . ? N3A C6 1.263(8) . ? N3A C7A 1.457(12) . ? N3A H3A 0.8800 . ? C7A C8A 1.507(14) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C8A H8A1 0.9900 . ? C8A H8A2 0.9900 . ? N3B C6 1.452(8) . ? N3B C7B 1.467(12) . ? N3B H3B 0.8800 . ? O4B C8B 1.439(13) . ? O4B P1A 1.583(7) . ? O4B P1B 1.588(7) . ? C7B C8B 1.479(14) . ? C7B H7B1 0.9900 . ? C7B H7B2 0.9900 . ? C8B H8B1 0.9900 . ? C8B H8B2 0.9900 . ? S2 P2 1.9440(15) . ? S3 P3 1.9439(15) . ? P2 O8 1.607(2) . ? P2 N10 1.633(3) . ? P2 N9 1.644(4) . ? P3 O12 1.610(2) . ? P3 N14 1.638(4) . ? P3 N15 1.648(3) . ? O1 N1 1.229(3) . ? O2 N1 1.240(4) . ? O3 C6 1.228(4) . ? O5 N6 1.232(4) . ? O6 N6 1.240(4) . ? O7 C18 1.223(4) . ? O8 C20 1.449(4) . ? O9 N11 1.238(4) . ? O10 N11 1.227(4) . ? O11 C30 1.229(4) . ? O12 C32A 1.442(12) . ? O12 C32B 1.511(12) . ? N1 C1 1.415(4) . ? N2 C4 1.354(4) . ? N2 C3 1.380(4) . ? N2 C5 1.484(5) . ? N6 C13 1.435(4) . ? N7 C16 1.340(4) . ? N7 C15 1.394(4) . ? N7 C17 1.464(4) . ? N8 C18 1.339(4) . ? N8 C19 1.460(4) . ? N8 H8 0.8800 . ? N9 C23 1.459(5) . ? N9 C21 1.469(5) . ? N10 C24 1.454(5) . ? N10 C22 1.472(5) . ? N11 C25 1.425(4) . ? N12 C28 1.351(4) . ? N12 C27 1.390(4) . ? N12 C29 1.476(4) . ? N14 C35 1.459(5) . ? N14 C33 1.466(5) . ? N15 C34 1.448(5) . ? N15 C36 1.458(5) . ? C1 C4 1.390(5) . ? C1 C2 1.404(5) . ? C2 C3 1.374(5) . ? C2 H2 0.9500 . ? C3 C6 1.487(5) . ? C4 H4 0.9500 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C9 N4B 1.397(14) . ? C9 C10 1.505(5) . ? C9 N4 1.527(15) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N5 1.450(11) . ? C10 N5B 1.514(10) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C13 C16 1.381(5) . ? C13 C14 1.403(5) . ? C14 C15 1.365(5) . ? C14 H14 0.9500 . ? C15 C18 1.486(5) . ? C16 H16 0.9500 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C19 C20 1.517(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.514(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C28 1.376(5) . ? C25 C26 1.406(5) . ? C26 C27 1.379(5) . ? C26 H26 0.9500 . ? C27 C30 1.475(5) . ? C28 H28 0.9500 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 N13A 1.255(8) . ? C30 N13B 1.478(8) . ? C33 C34 1.519(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? N13A C31A 1.473(13) . ? N13A H13A 0.8800 . ? C31A C32A 1.501(14) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? N13B C31B 1.437(13) . ? N13B H13B 0.8800 . ? C31B C32B 1.523(14) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? P1A N4 1.456(14) . ? P1A N4B 1.599(13) . ? P1A N5B 1.646(12) . ? P1A N5 1.893(12) . ? P1A S1B 1.933(4) . ? P1A S1A 1.961(4) . ? P1B N5B 1.375(11) . ? P1B N5 1.623(11) . ? P1B N4 1.693(14) . ? P1B N4B 1.826(14) . ? P1B S1A 1.958(4) . ? P1B S1B 2.034(4) . ? S1A S1B 0.600(3) . ? N4 C11 1.40(2) . ? N5 C12A 1.462(14) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C11B N4B 1.505(18) . ? C11B H11D 0.9800 . ? C11B H11E 0.9800 . ? C11B H11F 0.9800 . ? C12B N5B 1.541(14) . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 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 C8A O4A P1B 124.6(7) . . ? C8A O4A P1A 116.0(7) . . ? P1B O4A P1A 11.47(19) . . ? C6 N3A C7A 120.2(7) . . ? C6 N3A H3A 119.9 . . ? C7A N3A H3A 119.9 . . ? N3A C7A C8A 111.0(8) . . ? N3A C7A H7A1 109.4 . . ? C8A C7A H7A1 109.4 . . ? N3A C7A H7A2 109.4 . . ? C8A C7A H7A2 109.4 . . ? H7A1 C7A H7A2 108.0 . . ? O4A C8A C7A 107.2(9) . . ? O4A C8A H8A1 110.3 . . ? C7A C8A H8A1 110.3 . . ? O4A C8A H8A2 110.3 . . ? C7A C8A H8A2 110.3 . . ? H8A1 C8A H8A2 108.5 . . ? C6 N3B C7B 119.4(7) . . ? C6 N3B H3B 120.3 . . ? C7B N3B H3B 120.3 . . ? C8B O4B P1A 123.9(7) . . ? C8B O4B P1B 131.5(7) . . ? P1A O4B P1B 12.43(19) . . ? N3B C7B C8B 110.3(8) . . ? N3B C7B H7B1 109.6 . . ? C8B C7B H7B1 109.6 . . ? N3B C7B H7B2 109.6 . . ? C8B C7B H7B2 109.6 . . ? H7B1 C7B H7B2 108.1 . . ? O4B C8B C7B 111.3(9) . . ? O4B C8B H8B1 109.4 . . ? C7B C8B H8B1 109.4 . . ? O4B C8B H8B2 109.4 . . ? C7B C8B H8B2 109.4 . . ? H8B1 C8B H8B2 108.0 . . ? O8 P2 N10 110.99(15) . . ? O8 P2 N9 101.94(16) . . ? N10 P2 N9 95.47(17) . . ? O8 P2 S2 111.09(11) . . ? N10 P2 S2 114.09(14) . . ? N9 P2 S2 121.83(13) . . ? O12 P3 N14 102.65(16) . . ? O12 P3 N15 109.73(15) . . ? N14 P3 N15 94.48(17) . . ? O12 P3 S3 111.63(11) . . ? N14 P3 S3 120.85(12) . . ? N15 P3 S3 115.68(14) . . ? C20 O8 P2 123.8(2) . . ? C32A O12 C32B 13.9(6) . . ? C32A O12 P3 129.1(5) . . ? C32B O12 P3 120.2(5) . . ? O1 N1 O2 123.6(3) . . ? O1 N1 C1 118.6(3) . . ? O2 N1 C1 117.7(3) . . ? C4 N2 C3 109.8(3) . . ? C4 N2 C5 121.8(3) . . ? C3 N2 C5 128.4(3) . . ? O5 N6 O6 123.8(3) . . ? O5 N6 C13 119.3(3) . . ? O6 N6 C13 116.9(3) . . ? C16 N7 C15 109.2(3) . . ? C16 N7 C17 122.4(3) . . ? C15 N7 C17 128.2(3) . . ? C18 N8 C19 121.5(3) . . ? C18 N8 H8 119.2 . . ? C19 N8 H8 119.2 . . ? C23 N9 C21 117.6(3) . . ? C23 N9 P2 121.9(3) . . ? C21 N9 P2 110.8(3) . . ? C24 N10 C22 116.9(3) . . ? C24 N10 P2 121.8(3) . . ? C22 N10 P2 111.7(3) . . ? O10 N11 O9 123.5(3) . . ? O10 N11 C25 118.3(3) . . ? O9 N11 C25 118.3(3) . . ? C28 N12 C27 109.6(3) . . ? C28 N12 C29 122.6(3) . . ? C27 N12 C29 127.8(3) . . ? C35 N14 C33 117.6(3) . . ? C35 N14 P3 122.7(3) . . ? C33 N14 P3 113.0(3) . . ? C34 N15 C36 118.1(3) . . ? C34 N15 P3 110.8(3) . . ? C36 N15 P3 120.6(3) . . ? C4 C1 C2 108.4(3) . . ? C4 C1 N1 125.3(3) . . ? C2 C1 N1 126.3(3) . . ? C3 C2 C1 106.7(3) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? C2 C3 N2 108.1(3) . . ? C2 C3 C6 129.8(3) . . ? N2 C3 C6 121.9(3) . . ? N2 C4 C1 107.0(3) . . ? N2 C4 H4 126.5 . . ? C1 C4 H4 126.5 . . ? N2 C5 H5A 109.5 . . ? N2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O3 C6 N3A 120.9(5) . . ? O3 C6 N3B 123.1(4) . . ? N3A C6 N3B 17.5(5) . . ? O3 C6 C3 122.5(4) . . ? N3A C6 C3 115.8(5) . . ? N3B C6 C3 113.7(4) . . ? N4B C9 C10 108.5(6) . . ? N4B C9 N4 8.0(9) . . ? C10 C9 N4 101.7(6) . . ? N4B C9 H9A 107.3 . . ? C10 C9 H9A 111.1 . . ? N4 C9 H9A 114.4 . . ? N4B C9 H9B 110.5 . . ? C10 C9 H9B 110.6 . . ? N4 C9 H9B 110.1 . . ? H9A C9 H9B 108.7 . . ? N5 C10 C9 105.9(5) . . ? N5 C10 N5B 12.1(7) . . ? C9 C10 N5B 102.0(5) . . ? N5 C10 H10A 114.8 . . ? C9 C10 H10A 111.3 . . ? N5B C10 H10A 106.8 . . ? N5 C10 H10B 105.3 . . ? C9 C10 H10B 110.4 . . ? N5B C10 H10B 117.2 . . ? H10A C10 H10B 109.0 . . ? C16 C13 C14 109.0(3) . . ? C16 C13 N6 124.0(3) . . ? C14 C13 N6 126.9(3) . . ? C15 C14 C13 106.1(3) . . ? C15 C14 H14 127.0 . . ? C13 C14 H14 127.0 . . ? C14 C15 N7 108.3(3) . . ? C14 C15 C18 130.2(3) . . ? N7 C15 C18 121.4(3) . . ? N7 C16 C13 107.4(3) . . ? N7 C16 H16 126.3 . . ? C13 C16 H16 126.3 . . ? N7 C17 H17A 109.5 . . ? N7 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N7 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O7 C18 N8 121.9(3) . . ? O7 C18 C15 123.4(3) . . ? N8 C18 C15 114.7(3) . . ? N8 C19 C20 110.2(3) . . ? N8 C19 H19A 109.6 . . ? C20 C19 H19A 109.6 . . ? N8 C19 H19B 109.6 . . ? C20 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? O8 C20 C19 110.3(3) . . ? O8 C20 H20A 109.6 . . ? C19 C20 H20A 109.6 . . ? O8 C20 H20B 109.6 . . ? C19 C20 H20B 109.6 . . ? H20A C20 H20B 108.1 . . ? N9 C21 C22 105.5(3) . . ? N9 C21 H21A 110.6 . . ? C22 C21 H21A 110.6 . . ? N9 C21 H21B 110.6 . . ? C22 C21 H21B 110.6 . . ? H21A C21 H21B 108.8 . . ? N10 C22 C21 103.8(3) . . ? N10 C22 H22A 111.0 . . ? C21 C22 H22A 111.0 . . ? N10 C22 H22B 111.0 . . ? C21 C22 H22B 111.0 . . ? H22A C22 H22B 109.0 . . ? N9 C23 H23A 109.5 . . ? N9 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? N9 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N10 C24 H24A 109.5 . . ? N10 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N10 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C28 C25 C26 109.2(3) . . ? C28 C25 N11 124.7(3) . . ? C26 C25 N11 126.1(3) . . ? C27 C26 C25 106.0(3) . . ? C27 C26 H26 127.0 . . ? C25 C26 H26 127.0 . . ? C26 C27 N12 107.9(3) . . ? C26 C27 C30 129.8(4) . . ? N12 C27 C30 122.2(3) . . ? N12 C28 C25 107.2(3) . . ? N12 C28 H28 126.4 . . ? C25 C28 H28 126.4 . . ? N12 C29 H29A 109.5 . . ? N12 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N12 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O11 C30 N13A 119.2(5) . . ? O11 C30 C27 123.6(4) . . ? N13A C30 C27 116.7(5) . . ? O11 C30 N13B 122.9(4) . . ? N13A C30 N13B 14.8(6) . . ? C27 C30 N13B 112.9(4) . . ? N14 C33 C34 104.4(3) . . ? N14 C33 H33A 110.9 . . ? C34 C33 H33A 110.9 . . ? N14 C33 H33B 110.9 . . ? C34 C33 H33B 110.9 . . ? H33A C33 H33B 108.9 . . ? N15 C34 C33 105.2(3) . . ? N15 C34 H34A 110.7 . . ? C33 C34 H34A 110.7 . . ? N15 C34 H34B 110.7 . . ? C33 C34 H34B 110.7 . . ? H34A C34 H34B 108.8 . . ? N14 C35 H35A 109.5 . . ? N14 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N14 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N15 C36 H36A 109.5 . . ? N15 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N15 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C30 N13A C31A 121.5(7) . . ? C30 N13A H13A 119.2 . . ? C31A N13A H13A 119.2 . . ? N13A C31A C32A 109.4(9) . . ? N13A C31A H31A 109.8 . . ? C32A C31A H31A 109.8 . . ? N13A C31A H31B 109.8 . . ? C32A C31A H31B 109.8 . . ? H31A C31A H31B 108.2 . . ? O12 C32A C31A 114.4(9) . . ? O12 C32A H32A 108.7 . . ? C31A C32A H32A 108.7 . . ? O12 C32A H32B 108.7 . . ? C31A C32A H32B 108.7 . . ? H32A C32A H32B 107.6 . . ? C31B N13B C30 121.0(7) . . ? C31B N13B H13B 119.5 . . ? C30 N13B H13B 119.5 . . ? N13B C31B C32B 111.8(9) . . ? N13B C31B H31C 109.2 . . ? C32B C31B H31C 109.2 . . ? N13B C31B H31D 109.2 . . ? C32B C31B H31D 109.2 . . ? H31C C31B H31D 107.9 . . ? O12 C32B C31B 103.5(8) . . ? O12 C32B H32C 111.1 . . ? C31B C32B H32C 111.1 . . ? O12 C32B H32D 111.1 . . ? C31B C32B H32D 111.1 . . ? H32C C32B H32D 109.0 . . ? N4 P1A O4B 115.6(6) . . ? N4 P1A N4B 7.3(9) . . ? O4B P1A N4B 109.0(5) . . ? N4 P1A N5B 94.9(7) . . ? O4B P1A N5B 102.9(5) . . ? N4B P1A N5B 93.8(6) . . ? N4 P1A O4A 125.0(6) . . ? O4B P1A O4A 13.2(4) . . ? N4B P1A O4A 117.9(5) . . ? N5B P1A O4A 92.1(5) . . ? N4 P1A N5 94.2(7) . . ? O4B P1A N5 97.5(4) . . ? N4B P1A N5 92.2(6) . . ? N5B P1A N5 6.6(6) . . ? O4A P1A N5 87.1(4) . . ? N4 P1A S1B 111.1(6) . . ? O4B P1A S1B 111.6(3) . . ? N4B P1A S1B 117.6(6) . . ? N5B P1A S1B 119.8(4) . . ? O4A P1A S1B 112.0(3) . . ? N5 P1A S1B 125.9(4) . . ? N4 P1A S1A 123.8(6) . . ? O4B P1A S1A 110.8(3) . . ? N4B P1A S1A 130.9(5) . . ? N5B P1A S1A 104.1(4) . . ? O4A P1A S1A 106.9(3) . . ? N5 P1A S1A 109.8(4) . . ? S1B P1A S1A 17.72(10) . . ? N5B P1B O4B 116.8(6) . . ? N5B P1B N5 7.7(7) . . ? O4B P1B N5 109.4(5) . . ? N5B P1B O4A 106.5(6) . . ? O4B P1B O4A 14.2(4) . . ? N5 P1B O4A 99.6(5) . . ? N5B P1B N4 96.0(7) . . ? O4B P1B N4 103.2(5) . . ? N5 P1B N4 96.3(7) . . ? O4A P1B N4 115.3(6) . . ? N5B P1B N4B 94.4(6) . . ? O4B P1B N4B 98.4(5) . . ? N5 P1B N4B 93.9(6) . . ? O4A P1B N4B 109.9(5) . . ? N4 P1B N4B 6.5(8) . . ? N5B P1B S1A 116.6(5) . . ? O4B P1B S1A 110.7(3) . . ? N5 P1B S1A 123.1(4) . . ? O4A P1B S1A 110.3(3) . . ? N4 P1B S1A 111.6(5) . . ? N4B P1B S1A 117.8(5) . . ? N5B P1B S1B 129.9(5) . . ? O4B P1B S1B 106.5(3) . . ? N5 P1B S1B 137.2(4) . . ? O4A P1B S1B 110.5(3) . . ? N4 P1B S1B 97.4(5) . . ? N4B P1B S1B 103.1(5) . . ? S1A P1B S1B 17.16(9) . . ? S1B S1A P1B 88.6(4) . . ? S1B S1A P1A 78.5(4) . . ? P1B S1A P1A 10.05(15) . . ? S1A S1B P1A 83.8(4) . . ? S1A S1B P1B 74.3(4) . . ? P1A S1B P1B 9.50(15) . . ? C11 N4 P1A 115.5(11) . . ? C11 N4 C9 120.8(10) . . ? P1A N4 C9 116.4(11) . . ? C11 N4 P1B 124.4(11) . . ? P1A N4 P1B 9.1(3) . . ? C9 N4 P1B 107.7(9) . . ? C10 N5 C12A 122.5(9) . . ? C10 N5 P1B 109.4(7) . . ? C12A N5 P1B 100.9(7) . . ? C10 N5 P1A 102.9(6) . . ? C12A N5 P1A 107.0(7) . . ? P1B N5 P1A 6.94(19) . . ? N4B C11B H11D 109.5 . . ? N4B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? N4B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? N5B C12B H12D 109.5 . . ? N5B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? N5B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C9 N4B C11B 118.9(10) . . ? C9 N4B P1A 115.5(10) . . ? C11B N4B P1A 121.6(10) . . ? C9 N4B P1B 106.8(9) . . ? C11B N4B P1B 129.5(9) . . ? P1A N4B P1B 8.6(2) . . ? P1B N5B C10 120.4(7) . . ? P1B N5B C12B 132.4(8) . . ? C10 N5B C12B 106.0(7) . . ? P1B N5B P1A 8.0(2) . . ? C10 N5B P1A 112.4(6) . . ? C12B N5B P1A 140.1(8) . . ? 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 C6 N3A C7A C8A -144.2(9) . . . . ? P1B O4A C8A C7A 121.1(8) . . . . ? P1A O4A C8A C7A 130.0(7) . . . . ? N3A C7A C8A O4A -70.7(11) . . . . ? C6 N3B C7B C8B -167.6(8) . . . . ? P1A O4B C8B C7B 116.1(9) . . . . ? P1B O4B C8B C7B 103.6(10) . . . . ? N3B C7B C8B O4B -72.3(11) . . . . ? N10 P2 O8 C20 95.6(3) . . . . ? N9 P2 O8 C20 -163.8(3) . . . . ? S2 P2 O8 C20 -32.5(3) . . . . ? N14 P3 O12 C32A -149.4(6) . . . . ? N15 P3 O12 C32A 111.1(6) . . . . ? S3 P3 O12 C32A -18.5(6) . . . . ? N14 P3 O12 C32B -162.4(5) . . . . ? N15 P3 O12 C32B 98.1(5) . . . . ? S3 P3 O12 C32B -31.5(5) . . . . ? O8 P2 N9 C23 92.1(3) . . . . ? N10 P2 N9 C23 -155.1(3) . . . . ? S2 P2 N9 C23 -32.2(3) . . . . ? O8 P2 N9 C21 -122.7(3) . . . . ? N10 P2 N9 C21 -9.8(3) . . . . ? S2 P2 N9 C21 113.0(2) . . . . ? O8 P2 N10 C24 -53.5(4) . . . . ? N9 P2 N10 C24 -158.5(3) . . . . ? S2 P2 N10 C24 72.9(3) . . . . ? O8 P2 N10 C22 91.6(3) . . . . ? N9 P2 N10 C22 -13.5(3) . . . . ? S2 P2 N10 C22 -142.0(2) . . . . ? O12 P3 N14 C35 95.0(3) . . . . ? N15 P3 N14 C35 -153.6(3) . . . . ? S3 P3 N14 C35 -30.0(3) . . . . ? O12 P3 N14 C33 -114.4(3) . . . . ? N15 P3 N14 C33 -3.0(3) . . . . ? S3 P3 N14 C33 120.6(2) . . . . ? O12 P3 N15 C34 85.9(3) . . . . ? N14 P3 N15 C34 -19.2(3) . . . . ? S3 P3 N15 C34 -146.7(2) . . . . ? O12 P3 N15 C36 -58.3(3) . . . . ? N14 P3 N15 C36 -163.4(3) . . . . ? S3 P3 N15 C36 69.1(3) . . . . ? O1 N1 C1 C4 0.8(6) . . . . ? O2 N1 C1 C4 -179.0(4) . . . . ? O1 N1 C1 C2 -179.1(4) . . . . ? O2 N1 C1 C2 1.2(6) . . . . ? C4 C1 C2 C3 -0.5(5) . . . . ? N1 C1 C2 C3 179.3(4) . . . . ? C1 C2 C3 N2 0.1(5) . . . . ? C1 C2 C3 C6 -175.2(4) . . . . ? C4 N2 C3 C2 0.4(5) . . . . ? C5 N2 C3 C2 -178.6(4) . . . . ? C4 N2 C3 C6 176.2(4) . . . . ? C5 N2 C3 C6 -2.8(7) . . . . ? C3 N2 C4 C1 -0.7(5) . . . . ? C5 N2 C4 C1 178.3(4) . . . . ? C2 C1 C4 N2 0.8(5) . . . . ? N1 C1 C4 N2 -179.1(4) . . . . ? C7A N3A C6 O3 -17.4(11) . . . . ? C7A N3A C6 N3B 85(2) . . . . ? C7A N3A C6 C3 172.4(7) . . . . ? C7B N3B C6 O3 5.4(11) . . . . ? C7B N3B C6 N3A -83(2) . . . . ? C7B N3B C6 C3 176.1(7) . . . . ? C2 C3 C6 O3 168.7(4) . . . . ? N2 C3 C6 O3 -6.1(7) . . . . ? C2 C3 C6 N3A -21.2(8) . . . . ? N2 C3 C6 N3A 164.0(5) . . . . ? C2 C3 C6 N3B -2.1(8) . . . . ? N2 C3 C6 N3B -176.9(5) . . . . ? N4B C9 C10 N5 -40.1(8) . . . . ? N4 C9 C10 N5 -44.5(8) . . . . ? N4B C9 C10 N5B -28.3(8) . . . . ? N4 C9 C10 N5B -32.7(7) . . . . ? O5 N6 C13 C16 -21.6(6) . . . . ? O6 N6 C13 C16 157.7(4) . . . . ? O5 N6 C13 C14 163.6(4) . . . . ? O6 N6 C13 C14 -17.2(6) . . . . ? C16 C13 C14 C15 0.3(5) . . . . ? N6 C13 C14 C15 175.8(4) . . . . ? C13 C14 C15 N7 -0.6(5) . . . . ? C13 C14 C15 C18 178.6(4) . . . . ? C16 N7 C15 C14 0.7(5) . . . . ? C17 N7 C15 C14 -176.1(4) . . . . ? C16 N7 C15 C18 -178.6(4) . . . . ? C17 N7 C15 C18 4.6(7) . . . . ? C15 N7 C16 C13 -0.5(5) . . . . ? C17 N7 C16 C13 176.6(4) . . . . ? C14 C13 C16 N7 0.1(5) . . . . ? N6 C13 C16 N7 -175.5(4) . . . . ? C19 N8 C18 O7 0.3(6) . . . . ? C19 N8 C18 C15 179.7(3) . . . . ? C14 C15 C18 O7 176.9(4) . . . . ? N7 C15 C18 O7 -4.0(7) . . . . ? C14 C15 C18 N8 -2.6(7) . . . . ? N7 C15 C18 N8 176.5(4) . . . . ? C18 N8 C19 C20 176.3(4) . . . . ? P2 O8 C20 C19 117.0(3) . . . . ? N8 C19 C20 O8 -63.3(4) . . . . ? C23 N9 C21 C22 175.8(4) . . . . ? P2 N9 C21 C22 28.9(4) . . . . ? C24 N10 C22 C21 178.1(3) . . . . ? P2 N10 C22 C21 31.1(4) . . . . ? N9 C21 C22 N10 -36.3(4) . . . . ? O10 N11 C25 C28 -172.8(4) . . . . ? O9 N11 C25 C28 8.6(6) . . . . ? O10 N11 C25 C26 7.7(6) . . . . ? O9 N11 C25 C26 -170.8(4) . . . . ? C28 C25 C26 C27 0.1(5) . . . . ? N11 C25 C26 C27 179.6(4) . . . . ? C25 C26 C27 N12 1.3(5) . . . . ? C25 C26 C27 C30 -176.4(4) . . . . ? C28 N12 C27 C26 -2.3(5) . . . . ? C29 N12 C27 C26 178.8(4) . . . . ? C28 N12 C27 C30 175.6(4) . . . . ? C29 N12 C27 C30 -3.2(6) . . . . ? C27 N12 C28 C25 2.4(5) . . . . ? C29 N12 C28 C25 -178.7(4) . . . . ? C26 C25 C28 N12 -1.5(5) . . . . ? N11 C25 C28 N12 179.0(4) . . . . ? C26 C27 C30 O11 -178.1(4) . . . . ? N12 C27 C30 O11 4.4(7) . . . . ? C26 C27 C30 N13A -5.5(8) . . . . ? N12 C27 C30 N13A 177.1(5) . . . . ? C26 C27 C30 N13B 10.3(7) . . . . ? N12 C27 C30 N13B -167.1(5) . . . . ? C35 N14 C33 C34 174.7(3) . . . . ? P3 N14 C33 C34 22.5(4) . . . . ? C36 N15 C34 C33 179.5(3) . . . . ? P3 N15 C34 C33 34.3(4) . . . . ? N14 C33 C34 N15 -34.3(4) . . . . ? O11 C30 N13A C31A -17.2(11) . . . . ? C27 C30 N13A C31A 169.9(8) . . . . ? N13B C30 N13A C31A 91(3) . . . . ? C30 N13A C31A C32A -160.7(9) . . . . ? C32B O12 C32A C31A 165(4) . . . . ? P3 O12 C32A C31A 111.5(8) . . . . ? N13A C31A C32A O12 -65.9(12) . . . . ? O11 C30 N13B C31B 1.7(11) . . . . ? N13A C30 N13B C31B -79(2) . . . . ? C27 C30 N13B C31B 173.3(8) . . . . ? C30 N13B C31B C32B 178.3(8) . . . . ? C32A O12 C32B C31B -16(3) . . . . ? P3 O12 C32B C31B 117.4(7) . . . . ? N13B C31B C32B O12 -68.8(11) . . . . ? C8B O4B P1A N4 98.1(10) . . . . ? P1B O4B P1A N4 -130.7(14) . . . . ? C8B O4B P1A N4B 101.4(9) . . . . ? P1B O4B P1A N4B -127.4(13) . . . . ? C8B O4B P1A N5B -159.9(8) . . . . ? P1B O4B P1A N5B -28.8(10) . . . . ? C8B O4B P1A O4A -124(2) . . . . ? P1B O4B P1A O4A 7(2) . . . . ? C8B O4B P1A N5 -163.6(8) . . . . ? P1B O4B P1A N5 -32.4(10) . . . . ? C8B O4B P1A S1B -30.2(8) . . . . ? P1B O4B P1A S1B 101.0(11) . . . . ? C8B O4B P1A S1A -49.1(8) . . . . ? P1B O4B P1A S1A 82.0(10) . . . . ? C8A O4A P1A N4 94.9(11) . . . . ? P1B O4A P1A N4 -124.9(14) . . . . ? C8A O4A P1A O4B 47.0(19) . . . . ? P1B O4A P1A O4B -173(2) . . . . ? C8A O4A P1A N4B 97.0(9) . . . . ? P1B O4A P1A N4B -122.8(14) . . . . ? C8A O4A P1A N5B -167.6(8) . . . . ? P1B O4A P1A N5B -27.4(11) . . . . ? C8A O4A P1A N5 -171.9(8) . . . . ? P1B O4A P1A N5 -31.8(10) . . . . ? C8A O4A P1A S1B -44.1(8) . . . . ? P1B O4A P1A S1B 96.0(11) . . . . ? C8A O4A P1A S1A -62.2(7) . . . . ? P1B O4A P1A S1A 78.0(11) . . . . ? C8B O4B P1B N5B -162.5(9) . . . . ? P1A O4B P1B N5B 141.0(13) . . . . ? C8B O4B P1B N5 -164.6(9) . . . . ? P1A O4B P1B N5 138.9(12) . . . . ? C8B O4B P1B O4A -117(2) . . . . ? P1A O4B P1B O4A -173(2) . . . . ? C8B O4B P1B N4 93.6(10) . . . . ? P1A O4B P1B N4 37.2(11) . . . . ? C8B O4B P1B N4B 98.2(10) . . . . ? P1A O4B P1B N4B 41.7(11) . . . . ? C8B O4B P1B S1A -25.9(9) . . . . ? P1A O4B P1B S1A -82.4(11) . . . . ? C8B O4B P1B S1B -8.3(9) . . . . ? P1A O4B P1B S1B -64.8(10) . . . . ? C8A O4A P1B N5B -170.8(9) . . . . ? P1A O4A P1B N5B 144.9(13) . . . . ? C8A O4A P1B O4B 51.0(18) . . . . ? P1A O4A P1B O4B 7(2) . . . . ? C8A O4A P1B N5 -174.1(8) . . . . ? P1A O4A P1B N5 141.5(12) . . . . ? C8A O4A P1B N4 84.1(10) . . . . ? P1A O4A P1B N4 39.8(11) . . . . ? C8A O4A P1B N4B 88.1(9) . . . . ? P1A O4A P1B N4B 43.8(11) . . . . ? C8A O4A P1B S1A -43.4(9) . . . . ? P1A O4A P1B S1A -87.7(11) . . . . ? C8A O4A P1B S1B -25.1(9) . . . . ? P1A O4A P1B S1B -69.4(11) . . . . ? N5B P1B S1A S1B -144.4(6) . . . . ? O4B P1B S1A S1B 78.9(5) . . . . ? N5 P1B S1A S1B -149.1(6) . . . . ? O4A P1B S1A S1B 94.1(5) . . . . ? N4 P1B S1A S1B -35.5(7) . . . . ? N4B P1B S1A S1B -33.2(6) . . . . ? N5B P1B S1A P1A -142.6(12) . . . . ? O4B P1B S1A P1A 80.7(10) . . . . ? N5 P1B S1A P1A -147.3(12) . . . . ? O4A P1B S1A P1A 95.8(10) . . . . ? N4 P1B S1A P1A -33.7(10) . . . . ? N4B P1B S1A P1A -31.4(9) . . . . ? S1B P1B S1A P1A 1.8(10) . . . . ? N4 P1A S1A S1B -48.0(8) . . . . ? O4B P1A S1A S1B 96.1(5) . . . . ? N4B P1A S1A S1B -46.0(8) . . . . ? N5B P1A S1A S1B -153.9(5) . . . . ? O4A P1A S1A S1B 109.5(5) . . . . ? N5 P1A S1A S1B -157.4(5) . . . . ? N4 P1A S1A P1B 133.8(13) . . . . ? O4B P1A S1A P1B -82.1(10) . . . . ? N4B P1A S1A P1B 135.8(13) . . . . ? N5B P1A S1A P1B 27.9(9) . . . . ? O4A P1A S1A P1B -68.7(9) . . . . ? N5 P1A S1A P1B 24.4(9) . . . . ? S1B P1A S1A P1B -178.2(10) . . . . ? P1B S1A S1B P1A 0.32(18) . . . . ? P1A S1A S1B P1B -0.32(18) . . . . ? N4 P1A S1B S1A 138.5(7) . . . . ? O4B P1A S1B S1A -90.9(5) . . . . ? N4B P1A S1B S1A 142.1(7) . . . . ? N5B P1A S1B S1A 29.5(6) . . . . ? O4A P1A S1B S1A -76.6(5) . . . . ? N5 P1A S1B S1A 26.5(6) . . . . ? N4 P1A S1B P1B 140.4(13) . . . . ? O4B P1A S1B P1B -89.0(10) . . . . ? N4B P1A S1B P1B 144.0(13) . . . . ? N5B P1A S1B P1B 31.3(10) . . . . ? O4A P1A S1B P1B -74.7(10) . . . . ? N5 P1A S1B P1B 28.3(9) . . . . ? S1A P1A S1B P1B 1.8(11) . . . . ? N5B P1B S1B S1A 42.8(7) . . . . ? O4B P1B S1B S1A -106.8(5) . . . . ? N5 P1B S1B S1A 39.3(7) . . . . ? O4A P1B S1B S1A -92.4(5) . . . . ? N4 P1B S1B S1A 147.0(6) . . . . ? N4B P1B S1B S1A 150.2(6) . . . . ? N5B P1B S1B P1A -135.3(13) . . . . ? O4B P1B S1B P1A 75.1(10) . . . . ? N5 P1B S1B P1A -138.7(13) . . . . ? O4A P1B S1B P1A 89.5(11) . . . . ? N4 P1B S1B P1A -31.1(10) . . . . ? N4B P1B S1B P1A -27.9(10) . . . . ? S1A P1B S1B P1A -178.1(11) . . . . ? O4B P1A N4 C11 -62.9(12) . . . . ? N4B P1A N4 C11 -89(8) . . . . ? N5B P1A N4 C11 -169.7(11) . . . . ? O4A P1A N4 C11 -73.7(13) . . . . ? N5 P1A N4 C11 -163.2(11) . . . . ? S1B P1A N4 C11 65.6(11) . . . . ? S1A P1A N4 C11 79.7(11) . . . . ? O4B P1A N4 C9 87.5(10) . . . . ? N4B P1A N4 C9 62(8) . . . . ? N5B P1A N4 C9 -19.3(10) . . . . ? O4A P1A N4 C9 76.7(11) . . . . ? N5 P1A N4 C9 -12.8(9) . . . . ? S1B P1A N4 C9 -144.0(7) . . . . ? S1A P1A N4 C9 -129.9(7) . . . . ? O4B P1A N4 P1B 104.6(16) . . . . ? N4B P1A N4 P1B 79(9) . . . . ? N5B P1A N4 P1B -2.3(14) . . . . ? O4A P1A N4 P1B 93.7(16) . . . . ? N5 P1A N4 P1B 4.3(14) . . . . ? S1B P1A N4 P1B -126.9(16) . . . . ? S1A P1A N4 P1B -112.9(16) . . . . ? N4B C9 N4 C11 36(7) . . . . ? C10 C9 N4 C11 -175.4(10) . . . . ? N4B C9 N4 P1A -112(8) . . . . ? C10 C9 N4 P1A 35.9(10) . . . . ? N4B C9 N4 P1B -115(8) . . . . ? C10 C9 N4 P1B 33.1(8) . . . . ? N5B P1B N4 C11 -169.0(12) . . . . ? O4B P1B N4 C11 -49.6(13) . . . . ? N5 P1B N4 C11 -161.3(12) . . . . ? O4A P1B N4 C11 -57.5(14) . . . . ? N4B P1B N4 C11 -93(8) . . . . ? S1A P1B N4 C11 69.3(12) . . . . ? S1B P1B N4 C11 59.4(12) . . . . ? N5B P1B N4 P1A 177.3(17) . . . . ? O4B P1B N4 P1A -63.3(15) . . . . ? N5 P1B N4 P1A -175.0(16) . . . . ? O4A P1B N4 P1A -71.3(15) . . . . ? N4B P1B N4 P1A -107(8) . . . . ? S1A P1B N4 P1A 55.6(15) . . . . ? S1B P1B N4 P1A 45.6(14) . . . . ? N5B P1B N4 C9 -18.7(9) . . . . ? O4B P1B N4 C9 100.7(8) . . . . ? N5 P1B N4 C9 -11.0(8) . . . . ? O4A P1B N4 C9 92.7(8) . . . . ? N4B P1B N4 C9 57(8) . . . . ? S1A P1B N4 C9 -140.4(6) . . . . ? S1B P1B N4 C9 -150.4(6) . . . . ? C9 C10 N5 C12A 156.6(9) . . . . ? N5B C10 N5 C12A 84(4) . . . . ? C9 C10 N5 P1B 39.1(7) . . . . ? N5B C10 N5 P1B -33(3) . . . . ? C9 C10 N5 P1A 36.5(6) . . . . ? N5B C10 N5 P1A -36(3) . . . . ? N5B P1B N5 C10 71(5) . . . . ? O4B P1B N5 C10 -122.8(6) . . . . ? O4A P1B N5 C10 -133.4(6) . . . . ? N4 P1B N5 C10 -16.3(8) . . . . ? N4B P1B N5 C10 -22.4(8) . . . . ? S1A P1B N5 C10 104.6(6) . . . . ? S1B P1B N5 C10 91.7(7) . . . . ? N5B P1B N5 C12A -59(5) . . . . ? O4B P1B N5 C12A 106.9(7) . . . . ? O4A P1B N5 C12A 96.3(7) . . . . ? N4 P1B N5 C12A -146.7(8) . . . . ? N4B P1B N5 C12A -152.8(7) . . . . ? S1A P1B N5 C12A -25.7(8) . . . . ? S1B P1B N5 C12A -38.6(10) . . . . ? N5B P1B N5 P1A 93(6) . . . . ? O4B P1B N5 P1A -101.4(18) . . . . ? O4A P1B N5 P1A -112.1(18) . . . . ? N4 P1B N5 P1A 5.0(16) . . . . ? N4B P1B N5 P1A -1.1(16) . . . . ? S1A P1B N5 P1A 126.0(18) . . . . ? S1B P1B N5 P1A 113.1(18) . . . . ? N4 P1A N5 C10 -14.8(8) . . . . ? O4B P1A N5 C10 -131.3(6) . . . . ? N4B P1A N5 C10 -21.8(7) . . . . ? N5B P1A N5 C10 82(5) . . . . ? O4A P1A N5 C10 -139.7(6) . . . . ? S1B P1A N5 C10 105.1(6) . . . . ? S1A P1A N5 C10 113.4(5) . . . . ? N4 P1A N5 C12A -145.0(8) . . . . ? O4B P1A N5 C12A 98.4(7) . . . . ? N4B P1A N5 C12A -152.1(8) . . . . ? N5B P1A N5 C12A -48(5) . . . . ? O4A P1A N5 C12A 90.1(7) . . . . ? S1B P1A N5 C12A -25.1(9) . . . . ? S1A P1A N5 C12A -16.9(8) . . . . ? N4 P1A N5 P1B -174.2(19) . . . . ? O4B P1A N5 P1B 69.3(17) . . . . ? N4B P1A N5 P1B 178.8(18) . . . . ? N5B P1A N5 P1B -78(5) . . . . ? O4A P1A N5 P1B 61.0(16) . . . . ? S1B P1A N5 P1B -54.3(16) . . . . ? S1A P1A N5 P1B -46.0(16) . . . . ? C10 C9 N4B C11B -178.6(9) . . . . ? N4 C9 N4B C11B -146(9) . . . . ? C10 C9 N4B P1A 23.8(10) . . . . ? N4 C9 N4B P1A 57(7) . . . . ? C10 C9 N4B P1B 23.7(8) . . . . ? N4 C9 N4B P1B 57(7) . . . . ? N4 P1A N4B C9 -107(9) . . . . ? O4B P1A N4B C9 97.4(9) . . . . ? N5B P1A N4B C9 -7.6(9) . . . . ? O4A P1A N4B C9 86.7(9) . . . . ? N5 P1A N4B C9 -1.2(9) . . . . ? S1B P1A N4B C9 -134.3(7) . . . . ? S1A P1A N4B C9 -120.0(8) . . . . ? N4 P1A N4B C11B 96(9) . . . . ? O4B P1A N4B C11B -59.5(12) . . . . ? N5B P1A N4B C11B -164.6(11) . . . . ? O4A P1A N4B C11B -70.3(13) . . . . ? N5 P1A N4B C11B -158.2(11) . . . . ? S1B P1A N4B C11B 68.7(11) . . . . ? S1A P1A N4B C11B 83.0(11) . . . . ? N4 P1A N4B P1B -107(9) . . . . ? O4B P1A N4B P1B 97.8(15) . . . . ? N5B P1A N4B P1B -7.3(13) . . . . ? O4A P1A N4B P1B 87.1(14) . . . . ? N5 P1A N4B P1B -0.9(13) . . . . ? S1B P1A N4B P1B -133.9(15) . . . . ? S1A P1A N4B P1B -119.6(16) . . . . ? N5B P1B N4B C9 -9.1(9) . . . . ? O4B P1B N4B C9 108.9(7) . . . . ? N5 P1B N4B C9 -1.4(8) . . . . ? O4A P1B N4B C9 100.3(8) . . . . ? N4 P1B N4B C9 -113(8) . . . . ? S1A P1B N4B C9 -132.3(6) . . . . ? S1B P1B N4B C9 -141.8(7) . . . . ? N5B P1B N4B C11B -163.6(12) . . . . ? O4B P1B N4B C11B -45.6(13) . . . . ? N5 P1B N4B C11B -155.8(12) . . . . ? O4A P1B N4B C11B -54.2(14) . . . . ? N4 P1B N4B C11B 92(8) . . . . ? S1A P1B N4B C11B 73.3(12) . . . . ? S1B P1B N4B C11B 63.7(12) . . . . ? N5B P1B N4B P1A 171.3(16) . . . . ? O4B P1B N4B P1A -70.8(14) . . . . ? N5 P1B N4B P1A 179.0(15) . . . . ? O4A P1B N4B P1A -79.4(14) . . . . ? N4 P1B N4B P1A 67(8) . . . . ? S1A P1B N4B P1A 48.1(14) . . . . ? S1B P1B N4B P1A 38.5(13) . . . . ? O4B P1B N5B C10 -111.6(7) . . . . ? N5 P1B N5B C10 -97(6) . . . . ? O4A P1B N5B C10 -122.2(7) . . . . ? N4 P1B N5B C10 -3.5(9) . . . . ? N4B P1B N5B C10 -9.9(9) . . . . ? S1A P1B N5B C10 114.3(7) . . . . ? S1B P1B N5B C10 101.3(8) . . . . ? O4B P1B N5B C12B 82.5(12) . . . . ? N5 P1B N5B C12B 98(6) . . . . ? O4A P1B N5B C12B 71.9(12) . . . . ? N4 P1B N5B C12B -169.4(11) . . . . ? N4B P1B N5B C12B -175.7(11) . . . . ? S1A P1B N5B C12B -51.6(12) . . . . ? S1B P1B N5B C12B -64.6(13) . . . . ? O4B P1B N5B P1A -110.9(19) . . . . ? N5 P1B N5B P1A -96(6) . . . . ? O4A P1B N5B P1A -121.4(19) . . . . ? N4 P1B N5B P1A -2.8(17) . . . . ? N4B P1B N5B P1A -9.1(17) . . . . ? S1A P1B N5B P1A 115.0(19) . . . . ? S1B P1B N5B P1A 102.1(19) . . . . ? N5 C10 N5B P1B 135(4) . . . . ? C9 C10 N5B P1B 24.3(9) . . . . ? N5 C10 N5B C12B -56(4) . . . . ? C9 C10 N5B C12B -166.5(6) . . . . ? N5 C10 N5B P1A 135(4) . . . . ? C9 C10 N5B P1A 24.2(7) . . . . ? N4 P1A N5B P1B 177(2) . . . . ? O4B P1A N5B P1B 59.1(18) . . . . ? N4B P1A N5B P1B 169.6(19) . . . . ? O4A P1A N5B P1B 51.4(17) . . . . ? N5 P1A N5B P1B 93(6) . . . . ? S1B P1A N5B P1B -65.5(18) . . . . ? S1A P1A N5B P1B -56.6(18) . . . . ? N4 P1A N5B C10 -3.9(8) . . . . ? O4B P1A N5B C10 -121.6(6) . . . . ? N4B P1A N5B C10 -11.1(8) . . . . ? O4A P1A N5B C10 -129.2(6) . . . . ? N5 P1A N5B C10 -88(5) . . . . ? S1B P1A N5B C10 113.9(6) . . . . ? S1A P1A N5B C10 122.7(6) . . . . ? N4 P1A N5B C12B -167.7(13) . . . . ? O4B P1A N5B C12B 74.6(12) . . . . ? N4B P1A N5B C12B -175.0(12) . . . . ? O4A P1A N5B C12B 66.9(12) . . . . ? N5 P1A N5B C12B 108(6) . . . . ? S1B P1A N5B C12B -50.0(13) . . . . ? S1A P1A N5B C12B -41.1(13) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.487 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.119