# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address H.Galan ;Dpto. Qu\'imica Org\'anica (C-I) Universidad Aut\'onoma de Madrid Cantoblanco E-28049 Madrid, Spain ; M.T.Murillo ;Dpto. Qu\'imica Universidad de Burgos E-09001 Burgos, Spain ; R.Quesada ;Dpto. Qu\'imica Org\'anica (C-I) Universidad Aut\'onoma de Madrid Cantoblanco E-28049 Madrid, Spain ; E.C.Escudero-Adan ;Institute of Chemical Research of Catalonia (ICIQ) X-ray Diffraction Unit Avgda. Pa\=isos Catalans s/n E-43007 Tarragona, Spain ; ; J.Benet-Buchholz ; ;Institute of Chemical Research of Catalonia (ICIQ) X-ray Diffraction Unit Avgda. Pa\=isos Catalans s/n E-43007 Tarragona, Spain ; 'J.de Mendoza' ;Institute of Chemical Research of Catalonia (ICIQ) Avgda. Pa\=isos Catalans s/n E-43007 Tarragona, Spain ; P.Prados ;Dpto. Qu\'imica Org\'anica (C-I) Universidad Aut\'onoma de Madrid Cantoblanco E-28049 Madrid, Spain ; #TrackingRef 'X-Ray_revised.cif' _publ_contact_author ; Dr. Benet-Buchholz, Jordi The Institute of Chemical Research of Catalonia (ICIQ) X-ray Diffraction Unit Avgda. Pa\=isos Catalans 16 E-43007 Tarragona, Spain ; _publ_contact_author_email jbenet@iciq.esPILAR.PRADOS@UAM.ES _publ_contact_author_fax '+34 977 920 221' _publ_contact_author_phone '+34 977 920 204' _publ_contact_letter ; ? ; _publ_requested_coeditor_name ? #------------------------------------------------------------------------- #3 Publication details _publ_section_title ; A Calixarene Dendron with Surface Congestion at the First Generation ; _publ_contact_author_name 'Prof. Pilar Prados' data_hgm215c_0m _database_code_depnum_ccdc_archive 'CCDC 719413' _ccdc_compound_id 1 _ccdc_biological_activity ? _ccdc_polymorph ? _ccdc_chemdiag_type ? _ccdc_chemdiag_records ? _ccdc_disorder 1 _ccdc_comments ? _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C372 H472 N8 O32' _chemical_formula_weight 5567.58 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.2509(15) _cell_length_b 39.8239(18) _cell_length_c 27.5132(12) _cell_angle_alpha 90.00 _cell_angle_beta 94.105(2) _cell_angle_gamma 90.00 _cell_volume 37432(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7027 _cell_measurement_theta_min 2.72 _cell_measurement_theta_max 20.13 _exptl_crystal_description Plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.988 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12064 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9788 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith 10 micron nylon fiber cryoloop' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Bruker-Nonius FR 591' _diffrn_source_power 50 _diffrn_source_current 70 _diffrn_source_size '3 mm x 0.3 mm fine focus' _diffrn_radiation_monochromator 'Multilayer Montel 200 mirrors' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'Kappa 4-axis goniometer bruker-nonius' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 248364 _diffrn_reflns_av_R_equivalents 0.1473 _diffrn_reflns_av_sigmaI/netI 0.0820 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 23.36 _reflns_number_total 27050 _reflns_number_gt 15001 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2009.1-0' _computing_cell_refinement 'Bruker APEX2 v2009.1-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1000P)^2^+0.0000P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27050 _refine_ls_number_parameters 1931 _refine_ls_number_restraints 1293 _refine_ls_R_factor_all 0.2020 _refine_ls_R_factor_gt 0.1364 _refine_ls_wR_factor_ref 0.3370 _refine_ls_wR_factor_gt 0.3153 _refine_ls_goodness_of_fit_ref 1.702 _refine_ls_restrained_S_all 1.757 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.006 2919 248 ' ' 2 0.000 0.500 0.500 192 20 ' ' 3 0.000 0.500 1.000 192 20 ' ' 4 0.000 0.424 0.750 108 15 ' ' 5 0.000 0.576 0.250 108 15 ' ' 6 0.045 0.291 0.922 15 0 ' ' 7 0.045 0.709 0.422 15 0 ' ' 8 0.500 0.500 0.714 2919 248 ' ' 9 0.169 0.364 0.591 24 2 ' ' 10 0.169 0.635 0.091 24 2 ' ' 11 0.331 0.136 0.409 24 2 ' ' 12 0.331 0.864 0.909 24 2 ' ' 13 0.500 0.076 0.250 108 15 ' ' 14 0.500 0.925 0.750 108 15 ' ' 15 0.500 0.000 0.500 192 20 ' ' 16 0.455 0.209 0.078 15 0 ' ' 17 0.455 0.790 0.578 15 0 ' ' 18 0.500 1.000 1.000 192 20 ' ' 19 0.545 0.209 0.422 15 0 ' ' 20 0.545 0.791 0.922 15 0 ' ' 21 0.669 0.135 0.091 24 2 ' ' 22 0.669 0.864 0.591 24 2 ' ' 23 0.831 0.364 0.909 24 2 ' ' 24 0.831 0.636 0.409 24 2 ' ' 25 0.955 0.290 0.578 15 0 ' ' 26 0.955 0.709 0.078 15 0 ' ' _platon_squeeze_details ; The structure contains a high number of disordered dimethylsulfoxid molecules which are difficult to localize. A refined model with disordered solvent molecules delivered similar R-values as after applying squeeze, but in this case extremely large thermal displacement parameters were obtained. Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13 ; 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 C1 C -0.23876(17) -0.09402(16) 0.5482(2) 0.0700(17) Uani 1 1 d U . . C2 C -0.22728(17) -0.12765(18) 0.5442(3) 0.0800(19) Uani 1 1 d U . . C3 C -0.22631(18) -0.14692(18) 0.5860(3) 0.0832(19) Uani 1 1 d U . . H099 H -0.2192 -0.1699 0.5839 0.100 Uiso 1 1 calc R . . C4 C -0.23509(19) -0.13448(17) 0.6300(2) 0.0796(19) Uani 1 1 d U A . C5 C -0.24654(19) -0.10117(18) 0.6340(2) 0.0830(19) Uani 1 1 d U . . H103 H -0.2529 -0.0924 0.6646 0.100 Uiso 1 1 calc R . . C6 C -0.24873(18) -0.08016(15) 0.5919(2) 0.0774(19) Uani 1 1 d U . . C7 C -0.2602(2) -0.04287(16) 0.5956(3) 0.091(2) Uani 1 1 d U . . H13D H -0.2503 -0.0344 0.6280 0.109 Uiso 1 1 calc R . . H13E H -0.2468 -0.0301 0.5708 0.109 Uiso 1 1 calc R . . C8 C -0.2333(2) -0.1576(2) 0.6756(3) 0.105(2) Uani 1 1 d U . . C9 C -0.1891(4) -0.1733(5) 0.6813(7) 0.150(7) Uani 0.588(12) 1 d PU A 1 H13F H -0.1897 -0.1954 0.6970 0.225 Uiso 0.588(12) 1 calc PR A 1 H13G H -0.1720 -0.1582 0.7013 0.225 Uiso 0.588(12) 1 calc PR A 1 H13H H -0.1790 -0.1757 0.6490 0.225 Uiso 0.588(12) 1 calc PR A 1 C10 C -0.2427(6) -0.1386(4) 0.7205(5) 0.126(6) Uani 0.588(12) 1 d PU A 1 H19D H -0.2695 -0.1300 0.7163 0.190 Uiso 0.588(12) 1 calc PR A 1 H19E H -0.2244 -0.1198 0.7257 0.190 Uiso 0.588(12) 1 calc PR A 1 H19F H -0.2402 -0.1536 0.7487 0.190 Uiso 0.588(12) 1 calc PR A 1 C11 C -0.2621(4) -0.1852(4) 0.6664(6) 0.110(5) Uani 0.588(12) 1 d PU A 1 H18E H -0.2556 -0.1979 0.6375 0.165 Uiso 0.588(12) 1 calc PR A 1 H18F H -0.2884 -0.1757 0.6610 0.165 Uiso 0.588(12) 1 calc PR A 1 H18G H -0.2611 -0.2002 0.6947 0.165 Uiso 0.588(12) 1 calc PR A 1 C9' C -0.2045(8) -0.1429(5) 0.7152(8) 0.116(8) Uani 0.412(12) 1 d PU A 2 H9'A H -0.2120 -0.1197 0.7220 0.174 Uiso 0.412(12) 1 calc PR A 2 H9'B H -0.1780 -0.1432 0.7039 0.174 Uiso 0.412(12) 1 calc PR A 2 H9'C H -0.2051 -0.1564 0.7449 0.174 Uiso 0.412(12) 1 calc PR A 2 C10' C -0.2750(7) -0.1581(7) 0.6973(9) 0.138(9) Uani 0.412(12) 1 d PU A 2 H10H H -0.2945 -0.1669 0.6729 0.206 Uiso 0.412(12) 1 calc PR A 2 H10I H -0.2822 -0.1352 0.7062 0.206 Uiso 0.412(12) 1 calc PR A 2 H10J H -0.2740 -0.1724 0.7264 0.206 Uiso 0.412(12) 1 calc PR A 2 C11' C -0.2287(10) -0.1941(6) 0.6664(9) 0.138(9) Uani 0.412(12) 1 d PU A 2 H11N H -0.2482 -0.2013 0.6407 0.207 Uiso 0.412(12) 1 calc PR A 2 H11O H -0.2323 -0.2066 0.6963 0.207 Uiso 0.412(12) 1 calc PR A 2 H11P H -0.2023 -0.1983 0.6559 0.207 Uiso 0.412(12) 1 calc PR A 2 C12 C -0.3031(2) -0.03570(16) 0.5889(3) 0.086(2) Uani 1 1 d U . . C13 C -0.3291(2) -0.04831(16) 0.6225(3) 0.086(2) Uani 1 1 d U . . H102 H -0.3187 -0.0611 0.6496 0.103 Uiso 1 1 calc R . . C14 C -0.3695(3) -0.04245(19) 0.6170(3) 0.106(3) Uani 1 1 d U . . C15 C -0.3835(2) -0.02383(17) 0.5767(3) 0.089(2) Uani 1 1 d U . . H132 H -0.4108 -0.0193 0.5723 0.107 Uiso 1 1 calc R . . C16 C -0.3592(3) -0.01165(15) 0.5428(3) 0.088(2) Uani 1 1 d U . . C17 C -0.3203(2) -0.01662(15) 0.5501(3) 0.0797(19) Uani 1 1 d U . . C18 C -0.3956(3) -0.0566(3) 0.6573(3) 0.126(3) Uani 1 1 d U . . C20 C -0.3884(4) -0.0341(3) 0.7025(4) 0.206(6) Uani 1 1 d U . . H16M H -0.4063 -0.0406 0.7271 0.309 Uiso 1 1 calc R . . H16N H -0.3930 -0.0106 0.6932 0.309 Uiso 1 1 calc R . . H16O H -0.3613 -0.0368 0.7159 0.309 Uiso 1 1 calc R . . C21 C -0.4389(3) -0.0560(4) 0.6365(5) 0.210(6) Uani 1 1 d U . . H17O H -0.4447 -0.0341 0.6214 0.316 Uiso 1 1 calc R . . H17P H -0.4561 -0.0597 0.6630 0.316 Uiso 1 1 calc R . . H17Q H -0.4431 -0.0737 0.6120 0.316 Uiso 1 1 calc R . . C22 C -0.2795(2) 0.02880(17) 0.5283(3) 0.104(2) Uani 1 1 d U . . H12I H -0.2613 0.0280 0.5578 0.125 Uiso 1 1 calc R . . H12J H -0.3011 0.0445 0.5342 0.125 Uiso 1 1 calc R . . C23 C -0.2587(4) 0.0398(2) 0.4852(5) 0.210(6) Uani 1 1 d U . . H14R H -0.2763 0.0374 0.4556 0.315 Uiso 1 1 calc R . . H14S H -0.2355 0.0257 0.4823 0.315 Uiso 1 1 calc R . . H14T H -0.2508 0.0633 0.4892 0.315 Uiso 1 1 calc R . . C24 C -0.3780(2) 0.00377(15) 0.4977(3) 0.102(2) Uani 1 1 d U . . H14G H -0.3611 0.0221 0.4871 0.122 Uiso 1 1 calc R . . H14H H -0.4033 0.0138 0.5054 0.122 Uiso 1 1 calc R . . C25 C -0.3855(2) -0.02121(15) 0.4553(3) 0.087(2) Uani 1 1 d U . . C26 C -0.38427(17) -0.05508(14) 0.4639(2) 0.0666(16) Uani 1 1 d U . . H027 H -0.3774 -0.0628 0.4961 0.080 Uiso 1 1 calc R . . C27 C -0.39277(16) -0.07868(14) 0.4269(2) 0.0632(15) Uani 1 1 d U . . C28 C -0.4015(2) -0.06711(17) 0.3805(2) 0.097(2) Uani 1 1 d U . . H142 H -0.4066 -0.0828 0.3548 0.117 Uiso 1 1 calc R . . C29 C -0.4031(2) -0.0333(2) 0.3704(3) 0.116(3) Uani 1 1 d U . . C30 C -0.3963(3) -0.01028(17) 0.4086(3) 0.119(3) Uani 1 1 d U . . C31 C -0.39029(17) -0.11578(14) 0.4367(2) 0.0660(16) Uani 1 1 d U . . C32 C -0.3760(2) -0.12486(16) 0.4896(2) 0.093(2) Uani 1 1 d U . . H09F H -0.3502 -0.1148 0.4976 0.139 Uiso 1 1 calc R . . H09G H -0.3740 -0.1493 0.4929 0.139 Uiso 1 1 calc R . . H09H H -0.3946 -0.1162 0.5120 0.139 Uiso 1 1 calc R . . C33 C -0.3609(2) -0.1318(2) 0.4028(3) 0.104(2) Uani 1 1 d U . . H12K H -0.3351 -0.1216 0.4093 0.155 Uiso 1 1 calc R . . H12L H -0.3701 -0.1280 0.3687 0.155 Uiso 1 1 calc R . . H12M H -0.3591 -0.1560 0.4091 0.155 Uiso 1 1 calc R . . C34 C -0.43030(18) -0.13161(15) 0.4255(2) 0.0787(18) Uani 1 1 d U . . H10A H -0.4283 -0.1560 0.4298 0.118 Uiso 1 1 calc R . . H10B H -0.4396 -0.1266 0.3917 0.118 Uiso 1 1 calc R . . H10C H -0.4488 -0.1225 0.4476 0.118 Uiso 1 1 calc R . . C35 C -0.4392(4) 0.0400(2) 0.4021(5) 0.182(5) Uani 1 1 d U . . H17M H -0.4588 0.0254 0.3842 0.218 Uiso 1 1 calc R . . H17N H -0.4464 0.0423 0.4362 0.218 Uiso 1 1 calc R . . C36 C -0.4374(4) 0.0739(3) 0.3780(6) 0.236(7) Uani 1 1 d U . . H36A H -0.4630 0.0849 0.3781 0.354 Uiso 1 1 calc R . . H36B H -0.4305 0.0711 0.3443 0.354 Uiso 1 1 calc R . . H36C H -0.4176 0.0878 0.3959 0.354 Uiso 1 1 calc R . . C37 C -0.4130(3) -0.0186(2) 0.3182(4) 0.179(5) Uani 1 1 d U . . H18A H -0.3972 0.0019 0.3143 0.215 Uiso 1 1 calc R . . H18B H -0.4409 -0.0120 0.3151 0.215 Uiso 1 1 calc R . . C38 C -0.4050(4) -0.0437(3) 0.2760(3) 0.160(4) Uani 1 1 d U . . C39 C -0.4343(3) -0.0466(3) 0.2399(3) 0.151(4) Uani 1 1 d U . . H173 H -0.4575 -0.0336 0.2414 0.181 Uiso 1 1 calc R . . C40 C -0.4306(3) -0.0688(4) 0.2001(3) 0.178(5) Uani 1 1 d DU B . C41 C -0.3962(3) -0.0863(4) 0.1990(3) 0.205(6) Uani 1 1 d U . . H9 H -0.3935 -0.1006 0.1718 0.246 Uiso 1 1 calc R . . C42 C -0.3653(3) -0.0851(5) 0.2336(4) 0.196(6) Uani 1 1 d U . . C43 C -0.3705(3) -0.0605(3) 0.2721(4) 0.153(5) Uani 1 1 d U . . C44 C -0.4644(2) -0.0754(3) 0.1613(3) 0.194(6) Uani 1 1 d DU . . C45 C -0.4907(4) -0.0988(3) 0.1901(6) 0.172(10) Uani 0.486(13) 1 d PDU B 1 H42A H -0.5090 -0.1121 0.1689 0.258 Uiso 0.486(13) 1 d PR B 1 H42B H -0.5055 -0.0845 0.2112 0.258 Uiso 0.486(13) 1 d PR B 1 H42C H -0.4737 -0.1139 0.2102 0.258 Uiso 0.486(13) 1 d PR B 1 C46 C -0.4581(8) -0.0901(6) 0.1142(7) 0.35(3) Uani 0.486(13) 1 d PDU B 1 H25A H -0.4852 -0.0979 0.1089 0.525 Uiso 0.486(13) 1 d PR B 1 H25B H -0.4426 -0.1068 0.1332 0.525 Uiso 0.486(13) 1 d PR B 1 H25C H -0.4470 -0.0868 0.0827 0.525 Uiso 0.486(13) 1 d PR B 1 C47 C -0.4893(5) -0.0428(3) 0.1550(6) 0.144(8) Uani 0.486(13) 1 d PDU B 1 H27A H -0.4970 -0.0391 0.1205 0.216 Uiso 0.486(13) 1 d PR B 1 H27B H -0.4748 -0.0232 0.1683 0.216 Uiso 0.486(13) 1 d PR B 1 H27C H -0.5128 -0.0461 0.1728 0.216 Uiso 0.486(13) 1 d PR B 1 C45' C -0.5026(5) -0.0649(6) 0.1738(10) 0.37(3) Uani 0.514(13) 1 d PDU B 2 H45A H -0.5112 -0.0792 0.2000 0.556 Uiso 0.514(13) 1 calc PR B 2 H45B H -0.5212 -0.0669 0.1451 0.556 Uiso 0.514(13) 1 calc PR B 2 H45C H -0.5015 -0.0415 0.1848 0.556 Uiso 0.514(13) 1 calc PR B 2 C46' C -0.4641(5) -0.1108(3) 0.1396(6) 0.142(8) Uani 0.514(13) 1 d PDU B 2 H46A H -0.4749 -0.1267 0.1624 0.212 Uiso 0.514(13) 1 calc PR B 2 H46B H -0.4372 -0.1172 0.1340 0.212 Uiso 0.514(13) 1 calc PR B 2 H46C H -0.4802 -0.1112 0.1086 0.212 Uiso 0.514(13) 1 calc PR B 2 C47' C -0.4510(5) -0.0527(3) 0.1183(5) 0.156(9) Uani 0.514(13) 1 d PDU B 2 H47A H -0.4238 -0.0458 0.1255 0.235 Uiso 0.514(13) 1 calc PR B 2 H47B H -0.4677 -0.0327 0.1150 0.235 Uiso 0.514(13) 1 calc PR B 2 H47C H -0.4533 -0.0655 0.0878 0.235 Uiso 0.514(13) 1 calc PR B 2 C48 C -0.3292(4) -0.1058(5) 0.2349(4) 0.225(7) Uani 1 1 d U . . H11L H -0.3234 -0.1113 0.2011 0.270 Uiso 1 1 calc R . . H11M H -0.3071 -0.0925 0.2497 0.270 Uiso 1 1 calc R . . C49 C -0.33190(19) -0.1365(2) 0.2617(2) 0.171(5) Uani 1 1 d GU . . C50 C -0.36735(16) -0.1536(2) 0.2596(2) 0.197(6) Uani 1 1 d GU . . H159 H -0.3898 -0.1440 0.2427 0.237 Uiso 1 1 calc R . . C51 C -0.36989(14) -0.18460(19) 0.28225(19) 0.161(5) Uani 1 1 d GU . . C52 C -0.33698(18) -0.1985(2) 0.3070(2) 0.191(5) Uani 1 1 d GU . . H52A H -0.3387 -0.2198 0.3225 0.229 Uiso 1 1 calc R . . C53 C -0.30153(15) -0.1814(2) 0.3091(2) 0.167(5) Uani 1 1 d GU . . C54 C -0.29899(15) -0.1504(2) 0.2864(2) 0.193(6) Uani 1 1 d GU . . C55 C -0.40967(18) -0.2030(2) 0.2791(3) 0.173(5) Uani 1 1 d GU . . C56 C -0.4410(3) -0.1809(3) 0.2991(4) 0.176(5) Uani 1 1 d U . . H32A H -0.4667 -0.1912 0.2920 0.265 Uiso 1 1 calc R . . H32B H -0.4406 -0.1587 0.2837 0.265 Uiso 1 1 calc R . . H32C H -0.4358 -0.1785 0.3344 0.265 Uiso 1 1 calc R . . C57 C -0.4235(3) -0.2111(3) 0.2266(4) 0.198(5) Uani 1 1 d U . . H31A H -0.4018 -0.2208 0.2099 0.297 Uiso 1 1 calc R . . H31B H -0.4325 -0.1905 0.2099 0.297 Uiso 1 1 calc R . . H31C H -0.4450 -0.2273 0.2262 0.297 Uiso 1 1 calc R . . C58 C -0.4082(3) -0.2350(4) 0.3056(5) 0.201(6) Uani 1 1 d U . . H30A H -0.3881 -0.2494 0.2930 0.301 Uiso 1 1 calc R . . H30B H -0.4337 -0.2462 0.3011 0.301 Uiso 1 1 calc R . . H30C H -0.4019 -0.2308 0.3404 0.301 Uiso 1 1 calc R . . C59 C -0.2556(2) -0.1111(4) 0.3204(4) 0.181(5) Uani 1 1 d U . . H5A H -0.2564 -0.1209 0.3534 0.218 Uiso 1 1 calc R . . H5B H -0.2755 -0.0931 0.3166 0.218 Uiso 1 1 calc R . . C60 C -0.2149(3) -0.0967(4) 0.3138(4) 0.187(5) Uani 1 1 d U . . H6A H -0.1949 -0.1133 0.3246 0.281 Uiso 1 1 calc R . . H6B H -0.2111 -0.0762 0.3332 0.281 Uiso 1 1 calc R . . H6C H -0.2125 -0.0915 0.2793 0.281 Uiso 1 1 calc R . . C61 C -0.2639(3) -0.1941(4) 0.3366(4) 0.227(7) Uani 1 1 d U . . H61A H -0.2415 -0.1804 0.3274 0.273 Uiso 1 1 calc R . . H61B H -0.2590 -0.2176 0.3270 0.273 Uiso 1 1 calc R . . C62 C -0.2665(3) -0.1924(3) 0.3928(4) 0.152(4) Uani 1 1 d U . . C63 C -0.2939(3) -0.2090(3) 0.4161(5) 0.156(4) Uani 1 1 d U . . H183 H -0.3112 -0.2236 0.3979 0.187 Uiso 1 1 calc R . . C64 C -0.2979(2) -0.2054(2) 0.4665(4) 0.117(3) Uani 1 1 d U . . C65 C -0.2736(2) -0.18234(18) 0.4921(3) 0.097(2) Uani 1 1 d U . . H123 H -0.2772 -0.1781 0.5254 0.117 Uiso 1 1 calc R . . C66 C -0.2444(2) -0.1657(2) 0.4700(3) 0.099(2) Uani 1 1 d U . . C67 C -0.2411(2) -0.1716(3) 0.4195(4) 0.144(4) Uani 1 1 d U . . C68 C -0.3265(3) -0.2270(2) 0.4903(5) 0.151(4) Uani 1 1 d U . . C69 C -0.3288(3) -0.2192(3) 0.5437(5) 0.154(4) Uani 1 1 d U . . H17G H -0.3359 -0.1956 0.5476 0.231 Uiso 1 1 calc R . . H17H H -0.3033 -0.2235 0.5611 0.231 Uiso 1 1 calc R . . H17I H -0.3486 -0.2335 0.5571 0.231 Uiso 1 1 calc R . . C70 C -0.3688(2) -0.2255(2) 0.4655(4) 0.157(4) Uani 1 1 d U . . H16C H -0.3866 -0.2380 0.4853 0.235 Uiso 1 1 calc R . . H16D H -0.3691 -0.2355 0.4330 0.235 Uiso 1 1 calc R . . H16E H -0.3774 -0.2020 0.4627 0.235 Uiso 1 1 calc R . . C71 C -0.3138(3) -0.2652(2) 0.4837(5) 0.186(5) Uani 1 1 d U . . H18H H -0.3154 -0.2772 0.5146 0.279 Uiso 1 1 calc R . . H18I H -0.2868 -0.2660 0.4741 0.279 Uiso 1 1 calc R . . H18J H -0.3313 -0.2758 0.4585 0.279 Uiso 1 1 calc R . . C72 C -0.1763(3) -0.1743(4) 0.3987(5) 0.201(6) Uani 1 1 d U . . H18C H -0.1769 -0.1889 0.3695 0.241 Uiso 1 1 calc R . . H18D H -0.1731 -0.1885 0.4282 0.241 Uiso 1 1 calc R . . C73 C -0.1420(4) -0.1468(4) 0.3979(6) 0.237(7) Uani 1 1 d U . . H12N H -0.1272 -0.1504 0.3692 0.355 Uiso 1 1 calc R . . H12O H -0.1245 -0.1490 0.4275 0.355 Uiso 1 1 calc R . . H12P H -0.1535 -0.1243 0.3966 0.355 Uiso 1 1 calc R . . C74 C -0.2158(2) -0.14171(19) 0.4959(3) 0.094(2) Uani 1 1 d U . . H12D H -0.2117 -0.1226 0.4737 0.112 Uiso 1 1 calc R . . H12E H -0.1904 -0.1534 0.5017 0.112 Uiso 1 1 calc R . . C75 C -0.27087(16) -0.07448(15) 0.4735(2) 0.0682(16) Uani 1 1 d U . . H02A H -0.2944 -0.0665 0.4890 0.082 Uiso 1 1 calc R . . H02B H -0.2755 -0.0979 0.4627 0.082 Uiso 1 1 calc R . . C075 C 0.22762(17) -0.13843(15) 0.5264(2) 0.0738(18) Uani 1 1 d U . . H07A H 0.2180 -0.1156 0.5334 0.089 Uiso 1 1 calc R . . H07B H 0.2438 -0.1460 0.5556 0.089 Uiso 1 1 calc R . . C76 C -0.26373(18) -0.05297(16) 0.4309(2) 0.0803(19) Uani 1 1 d U . . C77 C -0.22857(18) -0.03674(15) 0.4265(2) 0.0740(17) Uani 1 1 d U . . H054 H -0.2080 -0.0394 0.4512 0.089 Uiso 1 1 calc R . . C78 C -0.2230(2) -0.01656(18) 0.3865(3) 0.091(2) Uani 1 1 d U . . C79 C -0.2517(3) -0.0138(3) 0.3499(3) 0.152(4) Uani 1 1 d U . . H156 H -0.2475 -0.0008 0.3219 0.183 Uiso 1 1 calc R . . C80 C -0.2871(3) -0.0301(3) 0.3538(4) 0.186(5) Uani 1 1 d U . . C81 C -0.2932(2) -0.0493(2) 0.3941(3) 0.136(3) Uani 1 1 d U . . H128 H -0.3177 -0.0600 0.3968 0.163 Uiso 1 1 calc R . . C82 C -0.3193(4) -0.0272(4) 0.3122(4) 0.244(7) Uani 1 1 d U . . H34A H -0.3377 -0.0089 0.3189 0.293 Uiso 1 1 calc R . . H34B H -0.3077 -0.0225 0.2810 0.293 Uiso 1 1 calc R . . C83 C -0.1720(2) 0.01912(18) 0.3520(3) 0.091(2) Uani 1 1 d U . . C84 C -0.11397(18) 0.05581(15) 0.3393(3) 0.0774(19) Uani 1 1 d U . . C85 C -0.12305(17) 0.06523(14) 0.2905(3) 0.0687(17) Uani 1 1 d U . . H034 H -0.1447 0.0553 0.2724 0.082 Uiso 1 1 calc R . . C86 C -0.10033(17) 0.08890(14) 0.2691(3) 0.0682(17) Uani 1 1 d U . . C87 C -0.0697(2) 0.10281(16) 0.2966(3) 0.082(2) Uani 1 1 d U C . C88 C -0.05802(18) 0.09255(16) 0.3436(3) 0.083(2) Uani 1 1 d U . . C89 C -0.08159(18) 0.06865(16) 0.3652(3) 0.0823(19) Uani 1 1 d U . . H085 H -0.0751 0.0614 0.3977 0.099 Uiso 1 1 calc R . . C90 C -0.0670(3) 0.16047(17) 0.2657(4) 0.168(6) Uiso 0.656(6) 1 d PD C 1 H90A H -0.0953 0.1564 0.2588 0.201 Uiso 0.656(6) 1 calc PR C 1 H90B H -0.0569 0.1701 0.2358 0.201 Uiso 0.656(6) 1 calc PR C 1 C91 C -0.0616(2) 0.1867(2) 0.3064(4) 0.090 Uiso 0.656(6) 1 d PD C 1 H91A H -0.0801 0.2055 0.3000 0.108 Uiso 0.656(6) 1 calc PR C 1 H91B H -0.0668 0.1764 0.3381 0.108 Uiso 0.656(6) 1 calc PR C 1 C92 C -0.0193(2) 0.1993(2) 0.3075(4) 0.090 Uiso 0.656(6) 1 d PD C 1 H92A H -0.0181 0.2223 0.3198 0.135 Uiso 0.656(6) 1 calc PR C 1 H92B H -0.0104 0.1987 0.2744 0.135 Uiso 0.656(6) 1 calc PR C 1 H92C H -0.0025 0.1848 0.3288 0.135 Uiso 0.656(6) 1 calc PR C 1 C90' C -0.0421(3) 0.1562(2) 0.3093(4) 0.090 Uiso 0.344(6) 1 d PD C 2 H90C H -0.0162 0.1672 0.3085 0.108 Uiso 0.344(6) 1 calc PR C 2 H90D H -0.0478 0.1507 0.3432 0.108 Uiso 0.344(6) 1 calc PR C 2 C91' C -0.0754(3) 0.1756(2) 0.2810(6) 0.090 Uiso 0.344(6) 1 d PD C 2 H91C H -0.0846 0.1635 0.2510 0.108 Uiso 0.344(6) 1 calc PR C 2 H91D H -0.0978 0.1789 0.3014 0.108 Uiso 0.344(6) 1 calc PR C 2 C92' C -0.0571(5) 0.2096(3) 0.2687(7) 0.090 Uiso 0.344(6) 1 d PD C 2 H92D H -0.0761 0.2229 0.2485 0.135 Uiso 0.344(6) 1 calc PR C 2 H92E H -0.0337 0.2058 0.2509 0.135 Uiso 0.344(6) 1 calc PR C 2 H92F H -0.0498 0.2219 0.2989 0.135 Uiso 0.344(6) 1 calc PR C 2 C93 C -0.01995(19) 0.10318(18) 0.3698(3) 0.097(2) Uani 1 1 d U . . H11D H -0.0209 0.0991 0.4052 0.116 Uiso 1 1 calc R . . H11E H -0.0159 0.1275 0.3649 0.116 Uiso 1 1 calc R . . C94 C 0.01399(17) 0.08353(16) 0.3504(2) 0.0744(18) Uani 1 1 d U . . C95 C 0.04625(17) 0.09853(15) 0.3322(2) 0.0704(17) Uani 1 1 d U . . C96 C 0.07468(16) 0.07953(14) 0.3108(2) 0.0667(16) Uani 1 1 d U . . C97 C 0.07167(17) 0.04517(14) 0.3098(2) 0.0651(16) Uani 1 1 d U . . H058 H 0.0906 0.0319 0.2950 0.078 Uiso 1 1 calc R . . C98 C 0.04006(17) 0.03011(14) 0.3312(2) 0.0637(16) Uani 1 1 d U . . C99 C 0.01148(17) 0.04870(17) 0.3492(2) 0.0707(17) Uani 1 1 d U . . H082 H -0.0106 0.0379 0.3612 0.085 Uiso 1 1 calc R . . C100 C 0.0724(2) 0.14038(17) 0.3823(3) 0.136(3) Uani 1 1 d DU . . H15G H 0.1000 0.1333 0.3804 0.164 Uiso 1 1 calc R . . H15H H 0.0614 0.1274 0.4088 0.164 Uiso 1 1 calc R . . C101 C 0.0712(4) 0.1776(2) 0.3943(5) 0.184(5) Uani 1 1 d DU . . H18K H 0.0820 0.1908 0.3679 0.220 Uiso 1 1 calc R . . H18L H 0.0438 0.1848 0.3974 0.220 Uiso 1 1 calc R . . C102 C 0.0946(3) 0.1833(3) 0.4403(5) 0.174(5) Uani 1 1 d U . . H2A H 0.0907 0.1647 0.4627 0.261 Uiso 1 1 calc R . . H2B H 0.0863 0.2044 0.4550 0.261 Uiso 1 1 calc R . . H2C H 0.1223 0.1848 0.4340 0.261 Uiso 1 1 calc R . . C103 C 0.10663(18) 0.09635(14) 0.2830(3) 0.0788(19) Uani 1 1 d U . . H11F H 0.1060 0.1209 0.2882 0.095 Uiso 1 1 calc R . . H11G H 0.1327 0.0880 0.2955 0.095 Uiso 1 1 calc R . . C104 C 0.06723(19) -0.02598(15) 0.3485(2) 0.0742(18) Uani 1 1 d U . . C105 C 0.07917(17) -0.08596(14) 0.3730(2) 0.0707(17) Uani 1 1 d U . . C106 C 0.11669(19) -0.08218(15) 0.3923(2) 0.082(2) Uani 1 1 d U . . H052 H 0.1281 -0.0604 0.3937 0.098 Uiso 1 1 calc R . . C107 C 0.13845(17) -0.10957(15) 0.4098(2) 0.0732(17) Uani 1 1 d U . . C108 C 0.12048(17) -0.14085(14) 0.4094(2) 0.0678(16) Uani 1 1 d U . . H090 H 0.1344 -0.1597 0.4229 0.081 Uiso 1 1 calc R . . C109 C 0.08292(16) -0.14489(14) 0.38977(19) 0.0589(15) Uani 1 1 d U . . C110 C 0.06217(17) -0.11786(15) 0.3719(2) 0.0686(17) Uani 1 1 d U . . H059 H 0.0360 -0.1207 0.3586 0.082 Uiso 1 1 calc R . . C111 C 0.17946(18) -0.10405(15) 0.4307(3) 0.089(2) Uani 1 1 d U . . H09A H 0.1913 -0.0846 0.4149 0.107 Uiso 1 1 calc R . . H09B H 0.1798 -0.0997 0.4662 0.107 Uiso 1 1 calc R . . C112 C 0.06645(16) -0.18035(14) 0.3893(2) 0.0642(16) Uani 1 1 d U . . H03C H 0.0827 -0.1952 0.3702 0.077 Uiso 1 1 calc R . . H03D H 0.0670 -0.1891 0.4230 0.077 Uiso 1 1 calc R . . C113 C 0.24024(18) -0.13352(15) 0.4362(3) 0.0775(19) Uani 1 1 d U . . C114 C 0.2660(2) -0.13090(16) 0.3996(3) 0.085(2) Uani 1 1 d U . . C115 C 0.30629(19) -0.12880(16) 0.4125(3) 0.090(2) Uani 1 1 d U . . H074 H 0.3239 -0.1268 0.3875 0.109 Uiso 1 1 calc R . . C116 C 0.32103(15) -0.12958(16) 0.4601(3) 0.084(2) Uani 1 1 d DU . . C117 C 0.29414(19) -0.13327(15) 0.4956(3) 0.0807(19) Uani 1 1 d U . . H056 H 0.3038 -0.1344 0.5288 0.097 Uiso 1 1 calc R . . C118 C 0.25435(17) -0.13538(14) 0.4848(2) 0.0708(17) Uani 1 1 d U . . C119 C 0.36531(14) -0.12666(14) 0.4739(2) 0.094(2) Uani 1 1 d DU . . C120 C 0.3771(3) -0.1422(4) 0.5237(4) 0.241(7) Uani 1 1 d DU . . H1A H 0.3641 -0.1640 0.5263 0.361 Uiso 1 1 calc R . . H1B H 0.3691 -0.1272 0.5494 0.361 Uiso 1 1 calc R . . H1C H 0.4055 -0.1452 0.5271 0.361 Uiso 1 1 calc R . . C121 C 0.3762(2) -0.08982(15) 0.4688(4) 0.163(5) Uani 1 1 d DU . . H17D H 0.4047 -0.0877 0.4689 0.244 Uiso 1 1 calc R . . H17E H 0.3668 -0.0771 0.4961 0.244 Uiso 1 1 calc R . . H17F H 0.3640 -0.0810 0.4381 0.244 Uiso 1 1 calc R . . C122 C 0.3883(3) -0.1475(3) 0.4393(4) 0.197(6) Uani 1 1 d DU . . H17J H 0.3703 -0.1575 0.4141 0.295 Uiso 1 1 calc R . . H17K H 0.4025 -0.1653 0.4577 0.295 Uiso 1 1 calc R . . H17L H 0.4071 -0.1330 0.4239 0.295 Uiso 1 1 calc R . . C123 C 0.2509(2) -0.13302(18) 0.3461(3) 0.095(2) Uani 1 1 d U . . H11J H 0.2250 -0.1219 0.3419 0.114 Uiso 1 1 calc R . . H11K H 0.2691 -0.1206 0.3261 0.114 Uiso 1 1 calc R . . C124 C 0.24718(18) -0.16837(19) 0.3279(2) 0.081(2) Uani 1 1 d U . . C125 C 0.27416(19) -0.1930(2) 0.3448(2) 0.084(2) Uani 1 1 d U . . H084 H 0.2938 -0.1869 0.3694 0.101 Uiso 1 1 calc R . . C126 C 0.27376(17) -0.2254(2) 0.3276(2) 0.0789(19) Uani 1 1 d U . . C127 C 0.24332(17) -0.2343(2) 0.2907(2) 0.0813(19) Uani 1 1 d U . . H068 H 0.2423 -0.2563 0.2774 0.098 Uiso 1 1 calc R . . C128 C 0.21579(18) -0.2107(2) 0.2750(2) 0.082(2) Uani 1 1 d U . . C129 C 0.21811(17) -0.1777(2) 0.2920(2) 0.0790(19) Uani 1 1 d U . . C130 C 0.30275(17) -0.25203(19) 0.3455(2) 0.0801(19) Uani 1 1 d U . . C131 C 0.3378(2) -0.2378(2) 0.3774(3) 0.118(3) Uani 1 1 d U . . H14O H 0.3551 -0.2563 0.3886 0.177 Uiso 1 1 calc R . . H14P H 0.3282 -0.2262 0.4057 0.177 Uiso 1 1 calc R . . H14Q H 0.3523 -0.2220 0.3583 0.177 Uiso 1 1 calc R . . C132 C 0.2827(2) -0.2773(2) 0.3780(3) 0.133(3) Uani 1 1 d U . . H17A H 0.2597 -0.2869 0.3598 0.199 Uiso 1 1 calc R . . H17B H 0.2744 -0.2657 0.4070 0.199 Uiso 1 1 calc R . . H17C H 0.3011 -0.2952 0.3880 0.199 Uiso 1 1 calc R . . C133 C 0.3199(2) -0.2702(2) 0.3026(3) 0.118(3) Uani 1 1 d U . . H13A H 0.3355 -0.2894 0.3149 0.177 Uiso 1 1 calc R . . H13B H 0.3365 -0.2546 0.2858 0.177 Uiso 1 1 calc R . . H13C H 0.2985 -0.2780 0.2799 0.177 Uiso 1 1 calc R . . C134 C 0.16024(19) -0.14639(17) 0.3027(3) 0.086(2) Uani 1 1 d U . . H10F H 0.1703 -0.1405 0.3362 0.103 Uiso 1 1 calc R . . H10G H 0.1424 -0.1658 0.3043 0.103 Uiso 1 1 calc R . . C135 C 0.1388(2) -0.11665(17) 0.2785(3) 0.095(2) Uani 1 1 d U . . H12A H 0.1570 -0.0978 0.2763 0.142 Uiso 1 1 calc R . . H12B H 0.1173 -0.1099 0.2980 0.142 Uiso 1 1 calc R . . H12C H 0.1283 -0.1230 0.2458 0.142 Uiso 1 1 calc R . . C136 C 0.18327(17) -0.22160(19) 0.2369(2) 0.085(2) Uani 1 1 d U . . H10D H 0.1947 -0.2362 0.2125 0.102 Uiso 1 1 calc R . . H10E H 0.1725 -0.2014 0.2197 0.102 Uiso 1 1 calc R . . C137 C 0.14978(18) -0.24051(17) 0.25928(19) 0.0696(17) Uani 1 1 d U . . C138 C 0.15643(18) -0.27277(17) 0.2773(2) 0.0712(17) Uani 1 1 d U . . H024 H 0.1809 -0.2834 0.2738 0.085 Uiso 1 1 calc R . . C139 C 0.12651(19) -0.28994(15) 0.3010(2) 0.0699(17) Uani 1 1 d U . . C140 C 0.09168(17) -0.27305(14) 0.30627(19) 0.0600(15) Uani 1 1 d U . . H030 H 0.0722 -0.2837 0.3238 0.072 Uiso 1 1 calc R . . C141 C 0.08421(17) -0.24162(14) 0.28728(19) 0.0597(15) Uani 1 1 d U . . C142 C 0.11325(17) -0.22529(16) 0.2622(2) 0.0653(16) Uani 1 1 d U . . C143 C 0.1341(2) -0.32663(16) 0.3170(2) 0.082(2) Uani 1 1 d U . . C144 C 0.1003(2) -0.34040(16) 0.3445(3) 0.091(2) Uani 1 1 d U . . H11A H 0.0763 -0.3406 0.3229 0.136 Uiso 1 1 calc R . . H11B H 0.0965 -0.3261 0.3728 0.136 Uiso 1 1 calc R . . H11C H 0.1064 -0.3633 0.3556 0.136 Uiso 1 1 calc R . . C145 C 0.1385(3) -0.34883(19) 0.2714(2) 0.115(3) Uani 1 1 d U . . H15A H 0.1393 -0.3725 0.2810 0.172 Uiso 1 1 calc R . . H15B H 0.1628 -0.3430 0.2566 0.172 Uiso 1 1 calc R . . H15C H 0.1162 -0.3451 0.2478 0.172 Uiso 1 1 calc R . . C146 C 0.17267(19) -0.32919(17) 0.3504(2) 0.086(2) Uani 1 1 d U . . H09C H 0.1764 -0.3524 0.3616 0.129 Uiso 1 1 calc R . . H09D H 0.1710 -0.3143 0.3786 0.129 Uiso 1 1 calc R . . H09E H 0.1949 -0.3224 0.3321 0.129 Uiso 1 1 calc R . . C147 C 0.08530(18) -0.19559(15) 0.1943(2) 0.0705(17) Uani 1 1 d U . . H03A H 0.0658 -0.2140 0.1927 0.085 Uiso 1 1 calc R . . H03B H 0.1039 -0.1994 0.1689 0.085 Uiso 1 1 calc R . . C148 C 0.0650(2) -0.16171(18) 0.1867(3) 0.108(3) Uani 1 1 d U . . H14L H 0.0478 -0.1577 0.2131 0.162 Uiso 1 1 calc R . . H14M H 0.0494 -0.1618 0.1554 0.162 Uiso 1 1 calc R . . H14N H 0.0847 -0.1439 0.1866 0.162 Uiso 1 1 calc R . . C149 C 0.04603(15) -0.22334(14) 0.2892(2) 0.0607(15) Uani 1 1 d U . . H05A H 0.0313 -0.2260 0.2571 0.073 Uiso 1 1 calc R . . H05B H 0.0519 -0.1991 0.2934 0.073 Uiso 1 1 calc R . . C150 C 0.01893(14) -0.23362(13) 0.32845(19) 0.0551(14) Uani 1 1 d U . . C151 C -0.00048(16) -0.26476(14) 0.3243(2) 0.0647(16) Uani 1 1 d U . . H037 H 0.0056 -0.2798 0.2991 0.078 Uiso 1 1 calc R . . C152 C -0.02813(18) -0.27402(15) 0.3559(2) 0.0670(16) Uani 1 1 d U . . C153 C -0.03633(17) -0.25090(17) 0.3914(2) 0.0735(18) Uani 1 1 d U . . H077 H -0.0559 -0.2565 0.4128 0.088 Uiso 1 1 calc R . . C154 C -0.01787(17) -0.22023(16) 0.3977(2) 0.0660(16) Uani 1 1 d U . . C155 C 0.01049(16) -0.21192(13) 0.3656(2) 0.0590(15) Uani 1 1 d U . . C156 C -0.0502(2) -0.30759(16) 0.3527(2) 0.082(2) Uani 1 1 d U . . C157 C -0.0937(2) -0.30085(19) 0.3428(3) 0.104(2) Uani 1 1 d U . . H12F H -0.0983 -0.2896 0.3112 0.156 Uiso 1 1 calc R . . H12G H -0.1029 -0.2864 0.3685 0.156 Uiso 1 1 calc R . . H12H H -0.1081 -0.3222 0.3422 0.156 Uiso 1 1 calc R . . C158 C -0.0360(2) -0.32959(17) 0.3121(3) 0.103(2) Uani 1 1 d U . . H15D H -0.0420 -0.3186 0.2806 0.155 Uiso 1 1 calc R . . H15E H -0.0491 -0.3515 0.3124 0.155 Uiso 1 1 calc R . . H15F H -0.0076 -0.3328 0.3173 0.155 Uiso 1 1 calc R . . C159 C -0.0438(3) -0.3258(2) 0.4011(3) 0.134(3) Uani 1 1 d U . . H14D H -0.0549 -0.3484 0.3981 0.201 Uiso 1 1 calc R . . H14E H -0.0565 -0.3133 0.4262 0.201 Uiso 1 1 calc R . . H14F H -0.0156 -0.3274 0.4101 0.201 Uiso 1 1 calc R . . C160 C -0.02824(18) -0.19634(16) 0.4379(2) 0.0757(18) Uani 1 1 d U . . H06A H -0.0254 -0.1729 0.4268 0.091 Uiso 1 1 calc R . . H06B H -0.0559 -0.1998 0.4450 0.091 Uiso 1 1 calc R . . C161 C -0.00237(17) -0.20198(16) 0.4832(2) 0.0677(16) Uani 1 1 d U . . C162 C -0.00413(16) -0.23246(17) 0.5079(2) 0.0720(17) Uani 1 1 d U . . H055 H -0.0237 -0.2482 0.4971 0.086 Uiso 1 1 calc R . . C163 C 0.02069(16) -0.24055(17) 0.5465(2) 0.0754(18) Uani 1 1 d U . . C164 C 0.04869(17) -0.21719(18) 0.5623(2) 0.0760(18) Uani 1 1 d U . . H072 H 0.0661 -0.2224 0.5897 0.091 Uiso 1 1 calc R . . C165 C 0.05230(17) -0.18604(17) 0.5392(2) 0.0711(17) Uani 1 1 d U . . C166 C 0.02525(18) -0.17911(17) 0.5011(2) 0.0726(17) Uani 1 1 d U . . C167 C 0.01854(19) -0.2756(2) 0.5702(3) 0.099(2) Uani 1 1 d U . . C168 C -0.0194(3) -0.2782(2) 0.5928(4) 0.129(3) Uani 1 1 d U . . H16J H -0.0237 -0.3016 0.6023 0.194 Uiso 1 1 calc R . . H16K H -0.0406 -0.2711 0.5693 0.194 Uiso 1 1 calc R . . H16L H -0.0189 -0.2638 0.6217 0.194 Uiso 1 1 calc R . . C169 C 0.0533(2) -0.2844(2) 0.6017(3) 0.123(3) Uani 1 1 d U . . H14A H 0.0563 -0.2684 0.6289 0.185 Uiso 1 1 calc R . . H14B H 0.0765 -0.2834 0.5829 0.185 Uiso 1 1 calc R . . H14C H 0.0504 -0.3071 0.6145 0.185 Uiso 1 1 calc R . . C170 C 0.0172(3) -0.3041(2) 0.5280(3) 0.124(3) Uani 1 1 d U . . H14I H 0.0419 -0.3040 0.5122 0.186 Uiso 1 1 calc R . . H14J H -0.0045 -0.2994 0.5039 0.186 Uiso 1 1 calc R . . H14K H 0.0134 -0.3262 0.5427 0.186 Uiso 1 1 calc R . . C171 C -0.0007(3) -0.1245(2) 0.4942(3) 0.157(4) Uani 1 1 d DU . . H16H H 0.0095 -0.1141 0.5252 0.188 Uiso 1 1 calc R . . H16I H -0.0252 -0.1365 0.5002 0.188 Uiso 1 1 calc R . . C172 C -0.0095(4) -0.0970(3) 0.4561(4) 0.223(6) Uani 1 1 d DU . . H17R H -0.0295 -0.0818 0.4672 0.335 Uiso 1 1 calc R . . H17S H -0.0191 -0.1073 0.4251 0.335 Uiso 1 1 calc R . . H17T H 0.0145 -0.0844 0.4514 0.335 Uiso 1 1 calc R . . C173 C 0.08594(17) -0.16344(17) 0.5540(2) 0.0810(19) Uani 1 1 d U . . H11H H 0.0896 -0.1630 0.5900 0.097 Uiso 1 1 calc R . . H11I H 0.0795 -0.1404 0.5428 0.097 Uiso 1 1 calc R . . C174 C 0.12465(16) -0.17427(15) 0.5334(2) 0.0652(16) Uani 1 1 d U . . C175 C 0.12747(16) -0.20310(14) 0.50506(17) 0.0546(14) Uani 1 1 d U . . H015 H 0.1052 -0.2172 0.5000 0.066 Uiso 1 1 calc R . . C176 C 0.16161(15) -0.21185(12) 0.48406(18) 0.0515(13) Uani 1 1 d U . . C177 C 0.19428(16) -0.19132(14) 0.49201(19) 0.0586(15) Uani 1 1 d U . . H060 H 0.2181 -0.1972 0.4785 0.070 Uiso 1 1 calc R . . C178 C 0.19201(16) -0.16170(13) 0.5202(2) 0.0615(16) Uani 1 1 d U . . C179 C 0.15685(17) -0.15431(15) 0.5408(2) 0.0657(16) Uani 1 1 d U . . C180 C 0.16465(14) -0.24267(13) 0.45115(18) 0.0538(14) Uani 1 1 d U . . C181 C 0.12575(16) -0.26190(14) 0.4455(2) 0.0678(16) Uani 1 1 d U . . H04A H 0.1191 -0.2701 0.4774 0.102 Uiso 1 1 calc R . . H04B H 0.1283 -0.2810 0.4234 0.102 Uiso 1 1 calc R . . H04C H 0.1050 -0.2469 0.4320 0.102 Uiso 1 1 calc R . . C182 C 0.17546(16) -0.23115(15) 0.40004(19) 0.0646(15) Uani 1 1 d U . . H07C H 0.1552 -0.2160 0.3860 0.097 Uiso 1 1 calc R . . H07D H 0.1774 -0.2508 0.3789 0.097 Uiso 1 1 calc R . . H07E H 0.2007 -0.2194 0.4030 0.097 Uiso 1 1 calc R . . C183 C 0.19604(16) -0.26700(13) 0.47353(19) 0.0606(15) Uani 1 1 d U . . H01A H 0.2211 -0.2552 0.4786 0.091 Uiso 1 1 calc R . . H01B H 0.1989 -0.2860 0.4514 0.091 Uiso 1 1 calc R . . H01C H 0.1881 -0.2753 0.5049 0.091 Uiso 1 1 calc R . . C184 C 0.1614(3) -0.1296(2) 0.6204(2) 0.199(5) Uani 1 1 d DU . . H16A H 0.1662 -0.1537 0.6274 0.239 Uiso 1 1 calc R . . H16B H 0.1378 -0.1226 0.6365 0.239 Uiso 1 1 calc R . . C185 C 0.1964(3) -0.1090(4) 0.6397(6) 0.255(7) Uani 1 1 d DU . . H18M H 0.2011 -0.1127 0.6748 0.383 Uiso 1 1 calc R . . H18N H 0.1911 -0.0851 0.6335 0.383 Uiso 1 1 calc R . . H18O H 0.2195 -0.1158 0.6232 0.383 Uiso 1 1 calc R . . C191 C -0.3850(3) -0.0915(3) 0.6693(4) 0.149(4) Uani 1 1 d U . . H19A H -0.3566 -0.0931 0.6765 0.223 Uiso 1 1 calc R . . H19B H -0.3928 -0.1060 0.6415 0.223 Uiso 1 1 calc R . . H19C H -0.3984 -0.0987 0.6978 0.223 Uiso 1 1 calc R . . N1 N 0.05506(14) -0.05873(12) 0.3558(2) 0.0826(16) Uani 1 1 d U . . H1 H 0.0301 -0.0631 0.3492 0.099 Uiso 1 1 calc R . . N2 N 0.03708(14) -0.00629(12) 0.33162(19) 0.0767(15) Uani 1 1 d U . . H2 H 0.0150 -0.0158 0.3205 0.092 Uiso 1 1 calc R . . N3 N -0.13619(15) 0.03276(16) 0.3660(2) 0.1008(19) Uani 1 1 d U . . H3 H -0.1257 0.0266 0.3947 0.121 Uiso 1 1 calc R . . N4 N -0.18584(16) -0.00049(15) 0.3867(2) 0.0958(18) Uani 1 1 d U . . H4 H -0.1699 -0.0038 0.4128 0.115 Uiso 1 1 calc R . . O1 O 0.02671(10) -0.18011(9) 0.36792(13) 0.0637(10) Uani 1 1 d U . . O2 O 0.10591(10) -0.19446(9) 0.24198(13) 0.0652(10) Uani 1 1 d U . . O3 O 0.19236(13) -0.15440(12) 0.27299(16) 0.0925(14) Uani 1 1 d U . . O4 O 0.20128(11) -0.13482(10) 0.42142(15) 0.0762(12) Uani 1 1 d U . . O5 O 0.15521(12) -0.12444(10) 0.56785(15) 0.0840(13) Uani 1 1 d DU . . O6 O 0.02756(14) -0.14805(12) 0.47816(17) 0.0990(14) Uani 1 1 d DU . . O7 O 0.10090(13) -0.01732(11) 0.3545(2) 0.1037(17) Uani 1 1 d U . . O8 O 0.05073(12) 0.13266(10) 0.33684(18) 0.0907(14) Uani 1 1 d DU . . O9 O -0.04741(14) 0.12748(10) 0.27551(19) 0.1042(16) Uani 1 1 d DU . . O10 O -0.1894(2) 0.02505(19) 0.3140(2) 0.169(3) Uani 1 1 d U . . O11 O -0.23722(11) -0.07306(10) 0.50813(15) 0.0770(12) Uani 1 1 d U . . O12 O -0.29493(15) -0.00472(9) 0.51637(18) 0.0936(14) Uani 1 1 d U . . O13 O -0.3976(2) 0.02500(13) 0.4006(2) 0.166(3) Uani 1 1 d U . . O14 O -0.33959(18) -0.0594(2) 0.3099(2) 0.182(3) Uani 1 1 d U . . O15 O -0.26346(19) -0.1364(3) 0.2845(3) 0.222(5) Uani 1 1 d U . . O16 O -0.21001(18) -0.1548(2) 0.3988(2) 0.165(3) Uani 1 1 d U . . 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 C1 0.080(4) 0.075(4) 0.055(4) 0.016(3) 0.004(3) -0.015(3) C2 0.068(4) 0.087(5) 0.085(5) 0.028(4) 0.003(3) -0.007(3) C3 0.085(4) 0.087(5) 0.076(5) 0.022(4) -0.008(4) -0.001(4) C4 0.094(5) 0.078(5) 0.066(4) 0.024(4) -0.005(4) -0.013(4) C5 0.094(5) 0.087(5) 0.067(4) 0.016(4) -0.001(3) -0.013(4) C6 0.094(4) 0.066(4) 0.070(5) 0.014(3) -0.011(4) -0.028(3) C7 0.119(6) 0.068(4) 0.083(5) -0.021(3) -0.011(4) -0.029(4) C8 0.120(6) 0.107(6) 0.084(6) 0.030(5) -0.014(5) -0.018(5) C9 0.114(11) 0.188(15) 0.148(13) 0.106(12) 0.008(9) -0.009(11) C10 0.163(14) 0.137(12) 0.075(9) 0.036(9) -0.024(9) -0.045(11) C11 0.098(10) 0.122(11) 0.110(11) 0.058(9) 0.016(9) -0.033(9) C9' 0.158(18) 0.085(12) 0.099(14) 0.035(11) -0.030(13) -0.030(13) C10' 0.167(18) 0.149(18) 0.103(15) 0.050(14) 0.046(14) -0.049(15) C11' 0.20(2) 0.100(15) 0.115(15) 0.043(12) -0.009(16) -0.037(16) C12 0.116(6) 0.064(4) 0.075(5) -0.021(4) -0.007(4) -0.018(4) C13 0.119(6) 0.070(4) 0.067(4) -0.019(3) -0.002(4) -0.016(4) C14 0.138(7) 0.085(5) 0.095(6) -0.040(4) 0.021(5) -0.030(5) C15 0.114(6) 0.073(4) 0.078(5) -0.019(4) 0.000(4) 0.002(4) C16 0.110(6) 0.051(4) 0.099(6) -0.018(4) -0.011(5) -0.016(4) C17 0.123(6) 0.043(3) 0.073(5) -0.011(3) 0.006(4) -0.024(4) C18 0.147(8) 0.139(8) 0.095(6) -0.018(6) 0.030(6) -0.022(6) C20 0.272(13) 0.237(12) 0.118(8) -0.068(8) 0.082(8) -0.093(10) C21 0.128(8) 0.328(16) 0.179(11) 0.058(11) 0.035(8) -0.024(9) C22 0.121(6) 0.061(4) 0.128(7) -0.001(4) -0.010(5) -0.017(4) C23 0.344(15) 0.076(6) 0.219(12) 0.014(7) 0.077(11) -0.091(8) C24 0.132(6) 0.051(4) 0.118(6) 0.002(4) -0.030(5) -0.026(4) C25 0.113(5) 0.048(4) 0.095(5) 0.014(3) -0.029(4) -0.028(3) C26 0.084(4) 0.055(4) 0.060(4) 0.004(3) -0.003(3) -0.016(3) C27 0.075(4) 0.057(4) 0.057(4) 0.009(3) -0.001(3) -0.017(3) C28 0.138(6) 0.082(5) 0.067(4) 0.027(4) -0.027(4) -0.059(4) C29 0.153(7) 0.101(6) 0.086(5) 0.016(4) -0.046(5) -0.069(5) C30 0.154(7) 0.069(5) 0.125(7) 0.049(5) -0.048(5) -0.060(4) C31 0.083(4) 0.063(4) 0.052(4) -0.004(3) 0.003(3) -0.011(3) C32 0.137(6) 0.068(4) 0.071(5) -0.002(3) -0.006(4) -0.014(4) C33 0.078(4) 0.128(6) 0.106(6) -0.027(5) 0.012(4) 0.008(4) C34 0.093(4) 0.062(4) 0.082(5) 0.002(3) 0.011(4) -0.013(3) C35 0.192(10) 0.095(6) 0.242(12) 0.052(7) -0.093(9) -0.014(7) C36 0.257(13) 0.109(7) 0.323(16) 0.098(9) -0.113(12) -0.046(8) C37 0.250(11) 0.133(7) 0.139(8) 0.086(6) -0.094(8) -0.121(7) C38 0.164(8) 0.245(11) 0.067(6) 0.055(6) -0.025(6) -0.131(8) C39 0.127(7) 0.253(11) 0.070(6) 0.034(6) -0.015(5) -0.093(7) C40 0.097(6) 0.368(16) 0.068(6) -0.032(8) 0.004(5) -0.046(8) C41 0.097(7) 0.442(19) 0.076(6) -0.045(9) 0.002(6) -0.037(10) C42 0.099(7) 0.426(18) 0.067(6) -0.014(9) 0.029(6) -0.060(9) C43 0.109(7) 0.254(12) 0.091(7) 0.050(7) -0.028(6) -0.107(8) C44 0.096(6) 0.428(19) 0.062(6) -0.058(9) 0.039(5) -0.013(10) C45 0.153(16) 0.143(16) 0.21(2) -0.037(14) -0.089(15) 0.013(13) C46 0.35(3) 0.39(4) 0.30(3) -0.04(3) -0.04(3) 0.01(3) C47 0.147(15) 0.174(16) 0.100(13) 0.042(11) -0.059(11) -0.084(13) C45' 0.31(3) 0.41(4) 0.38(4) -0.03(3) -0.02(3) 0.01(3) C46' 0.126(13) 0.179(16) 0.113(13) 0.057(12) -0.032(11) -0.061(12) C47' 0.178(16) 0.124(13) 0.154(16) -0.028(12) -0.078(13) 0.034(12) C48 0.115(8) 0.45(2) 0.115(9) 0.001(11) 0.044(7) -0.033(11) C49 0.070(6) 0.347(16) 0.096(7) -0.076(9) 0.012(5) -0.027(8) C50 0.141(9) 0.383(18) 0.072(6) -0.067(9) 0.034(6) 0.009(11) C51 0.077(6) 0.304(13) 0.101(7) -0.107(8) 0.003(5) 0.049(7) C52 0.106(7) 0.338(14) 0.127(8) -0.149(9) -0.003(6) 0.046(8) C53 0.098(7) 0.283(13) 0.122(7) -0.140(8) 0.009(6) 0.017(8) C54 0.084(7) 0.365(17) 0.134(9) -0.119(10) 0.038(6) 0.006(9) C55 0.129(8) 0.254(12) 0.133(8) -0.119(9) -0.007(6) 0.057(9) C56 0.108(7) 0.246(12) 0.178(10) -0.084(9) 0.028(7) -0.013(7) C57 0.178(9) 0.253(12) 0.154(9) -0.106(9) -0.044(8) 0.035(9) C58 0.131(8) 0.280(15) 0.190(12) -0.097(11) -0.005(8) 0.051(9) C59 0.072(6) 0.308(14) 0.165(9) -0.085(10) 0.015(6) 0.002(7) C60 0.107(7) 0.312(15) 0.144(9) 0.000(9) 0.018(6) 0.013(8) C61 0.105(7) 0.425(18) 0.149(9) -0.145(11) -0.009(6) 0.073(9) C62 0.090(6) 0.240(11) 0.124(8) -0.102(8) -0.012(6) 0.053(7) C63 0.103(7) 0.171(9) 0.191(11) -0.107(8) -0.012(7) 0.052(6) C64 0.070(5) 0.106(6) 0.172(9) -0.038(6) -0.022(6) 0.023(5) C65 0.080(5) 0.093(5) 0.117(6) -0.009(5) -0.006(5) 0.032(4) C66 0.069(5) 0.134(6) 0.095(6) -0.041(5) 0.005(4) 0.024(5) C67 0.060(5) 0.219(10) 0.157(9) -0.069(8) 0.032(6) 0.039(6) C68 0.116(7) 0.094(6) 0.231(12) -0.046(7) -0.061(8) 0.050(5) C69 0.121(7) 0.129(7) 0.204(11) 0.028(8) -0.036(7) -0.025(6) C70 0.110(6) 0.101(6) 0.248(11) -0.017(7) -0.065(7) 0.026(5) C71 0.140(8) 0.113(7) 0.293(14) -0.020(8) -0.068(8) 0.048(6) C72 0.105(7) 0.316(16) 0.186(11) -0.047(11) 0.035(7) 0.047(10) C73 0.152(10) 0.323(17) 0.241(14) -0.042(13) 0.061(10) 0.051(11) C74 0.089(5) 0.115(5) 0.081(5) 0.006(4) 0.031(4) 0.034(4) C75 0.060(3) 0.074(4) 0.070(4) 0.015(3) 0.003(3) -0.016(3) C075 0.067(4) 0.073(4) 0.078(4) -0.009(3) -0.017(3) -0.009(3) C76 0.076(4) 0.089(4) 0.075(4) 0.033(4) -0.005(3) -0.021(4) C77 0.075(4) 0.075(4) 0.072(4) 0.014(3) 0.004(3) -0.019(3) C78 0.081(4) 0.110(5) 0.080(5) 0.034(4) -0.006(4) -0.043(4) C79 0.134(7) 0.208(9) 0.110(7) 0.080(6) -0.023(6) -0.093(7) C80 0.143(7) 0.252(10) 0.152(8) 0.134(8) -0.064(6) -0.126(8) C81 0.117(6) 0.195(8) 0.091(6) 0.075(6) -0.031(5) -0.079(6) C82 0.217(10) 0.333(14) 0.165(9) 0.158(9) -0.105(8) -0.185(10) C83 0.092(5) 0.099(5) 0.083(5) 0.026(4) 0.006(4) -0.033(4) C84 0.061(4) 0.066(4) 0.110(6) -0.008(4) 0.034(4) -0.013(3) C85 0.067(4) 0.058(4) 0.085(5) -0.006(3) 0.027(3) -0.006(3) C86 0.065(4) 0.049(3) 0.096(5) -0.014(3) 0.040(4) -0.006(3) C87 0.089(5) 0.066(4) 0.100(5) -0.029(4) 0.062(4) -0.012(4) C88 0.071(4) 0.068(4) 0.116(6) -0.047(4) 0.048(4) -0.016(3) C89 0.068(4) 0.081(4) 0.102(5) -0.025(4) 0.039(4) -0.007(4) C93 0.090(5) 0.102(5) 0.106(5) -0.043(4) 0.060(4) -0.023(4) C94 0.071(4) 0.078(4) 0.077(4) -0.025(3) 0.024(3) -0.026(3) C95 0.069(4) 0.064(4) 0.081(4) -0.017(3) 0.030(3) -0.015(3) C96 0.062(4) 0.060(4) 0.081(4) -0.010(3) 0.022(3) -0.008(3) C97 0.072(4) 0.055(4) 0.070(4) 0.007(3) 0.017(3) -0.001(3) C98 0.059(4) 0.060(4) 0.072(4) 0.010(3) 0.000(3) -0.019(3) C99 0.055(4) 0.096(5) 0.063(4) -0.010(3) 0.018(3) -0.016(4) C100 0.108(6) 0.100(6) 0.200(10) -0.046(6) 0.008(6) -0.049(5) C101 0.188(10) 0.162(10) 0.191(11) -0.056(8) -0.046(9) 0.006(8) C102 0.136(8) 0.160(9) 0.223(12) -0.054(8) -0.009(8) -0.029(7) C103 0.074(4) 0.051(3) 0.117(6) -0.001(4) 0.047(4) 0.001(3) C104 0.064(4) 0.065(4) 0.091(5) 0.023(3) -0.015(3) -0.021(3) C105 0.068(4) 0.057(4) 0.083(4) 0.010(3) -0.016(3) -0.013(3) C106 0.095(5) 0.051(4) 0.096(5) 0.015(3) -0.025(4) -0.014(3) C107 0.076(4) 0.064(4) 0.077(4) 0.006(3) -0.017(3) -0.008(3) C108 0.074(4) 0.054(4) 0.073(4) 0.005(3) -0.008(3) 0.004(3) C109 0.064(4) 0.064(4) 0.047(3) -0.002(3) -0.006(3) -0.007(3) C110 0.066(4) 0.078(4) 0.058(4) 0.007(3) -0.016(3) -0.009(3) C111 0.088(4) 0.052(4) 0.123(6) 0.012(4) -0.021(4) -0.005(3) C112 0.069(4) 0.066(4) 0.056(4) 0.008(3) -0.010(3) -0.008(3) C113 0.067(4) 0.066(4) 0.097(5) 0.028(4) -0.012(4) -0.022(3) C114 0.080(4) 0.081(4) 0.089(5) 0.025(4) -0.026(4) -0.026(4) C115 0.079(4) 0.093(5) 0.096(5) 0.028(4) -0.016(4) -0.037(4) C116 0.072(4) 0.081(4) 0.095(5) 0.007(4) -0.021(4) -0.019(3) C117 0.076(4) 0.075(4) 0.089(5) 0.003(4) -0.008(4) -0.015(3) C118 0.063(4) 0.063(4) 0.082(5) 0.002(3) -0.022(4) -0.014(3) C119 0.076(4) 0.130(6) 0.071(4) 0.017(4) -0.021(4) -0.026(4) C120 0.097(7) 0.370(17) 0.244(13) 0.124(12) -0.069(8) -0.078(9) C121 0.067(5) 0.093(6) 0.324(13) -0.091(7) -0.014(6) -0.024(4) C122 0.121(7) 0.200(10) 0.258(13) -0.109(9) -0.066(8) 0.071(7) C123 0.088(5) 0.097(5) 0.096(5) 0.041(4) -0.011(4) -0.043(4) C124 0.069(4) 0.115(5) 0.059(4) 0.047(4) -0.001(3) -0.013(4) C125 0.078(4) 0.122(6) 0.052(4) 0.004(4) 0.007(3) -0.024(4) C126 0.060(4) 0.136(6) 0.041(4) 0.019(4) 0.013(3) 0.014(4) C127 0.064(4) 0.140(6) 0.042(3) -0.002(4) 0.021(3) -0.001(4) C128 0.065(4) 0.147(7) 0.036(3) 0.023(4) 0.008(3) -0.001(4) C129 0.056(4) 0.120(6) 0.061(4) 0.023(4) 0.002(3) -0.011(4) C130 0.063(4) 0.127(5) 0.052(4) -0.004(4) 0.018(3) 0.010(4) C131 0.089(5) 0.169(8) 0.092(5) -0.024(5) -0.017(4) 0.029(5) C132 0.089(5) 0.173(8) 0.137(7) 0.056(6) 0.013(5) 0.045(5) C133 0.106(6) 0.154(7) 0.094(6) -0.021(5) 0.011(5) 0.024(5) C134 0.074(4) 0.103(5) 0.079(5) 0.017(4) -0.006(4) -0.015(4) C135 0.106(5) 0.086(5) 0.088(5) 0.016(4) -0.021(4) 0.004(4) C136 0.068(4) 0.138(6) 0.048(4) 0.013(4) 0.001(3) -0.004(4) C137 0.077(4) 0.096(5) 0.035(3) -0.004(3) 0.001(3) 0.000(4) C138 0.073(4) 0.101(5) 0.038(3) -0.007(3) -0.008(3) 0.005(4) C139 0.087(4) 0.076(4) 0.045(3) -0.010(3) -0.008(3) -0.002(4) C140 0.063(4) 0.068(4) 0.048(3) -0.005(3) -0.001(3) -0.004(3) C141 0.070(4) 0.062(4) 0.046(3) -0.002(3) -0.003(3) -0.014(3) C142 0.059(4) 0.082(4) 0.052(4) -0.003(3) -0.009(3) 0.004(3) C143 0.102(5) 0.076(4) 0.063(4) -0.013(3) -0.021(4) 0.018(4) C144 0.096(5) 0.067(4) 0.105(5) 0.008(4) -0.016(4) -0.006(4) C145 0.175(7) 0.101(5) 0.064(4) -0.029(4) -0.030(5) 0.054(5) C146 0.102(5) 0.094(5) 0.060(4) 0.005(3) -0.004(4) 0.019(4) C147 0.084(4) 0.078(4) 0.048(4) 0.010(3) -0.004(3) -0.016(3) C148 0.123(6) 0.085(5) 0.110(6) 0.014(4) -0.039(5) -0.017(4) C149 0.056(3) 0.071(4) 0.054(3) 0.004(3) -0.003(3) -0.007(3) C150 0.052(3) 0.061(4) 0.051(3) 0.010(3) -0.007(3) -0.002(3) C151 0.070(4) 0.064(4) 0.058(4) 0.006(3) -0.008(3) -0.012(3) C152 0.081(4) 0.061(4) 0.059(4) 0.005(3) 0.005(3) -0.004(3) C153 0.067(4) 0.085(5) 0.069(4) 0.033(4) 0.008(3) -0.007(3) C154 0.065(4) 0.078(4) 0.055(4) 0.019(3) 0.005(3) -0.001(3) C155 0.072(4) 0.053(3) 0.050(4) 0.004(3) -0.007(3) -0.008(3) C156 0.097(5) 0.075(4) 0.073(4) 0.022(4) -0.006(4) -0.032(4) C157 0.094(5) 0.110(6) 0.108(6) 0.011(4) 0.008(4) -0.040(4) C158 0.126(6) 0.079(5) 0.104(6) 0.003(4) -0.002(5) -0.039(4) C159 0.187(8) 0.121(6) 0.088(6) 0.044(5) -0.029(5) -0.081(6) C160 0.076(4) 0.084(4) 0.067(4) 0.010(3) 0.007(3) 0.011(3) C161 0.065(4) 0.083(4) 0.055(4) 0.006(3) 0.006(3) 0.006(3) C162 0.046(3) 0.100(5) 0.071(4) 0.004(4) 0.004(3) 0.010(3) C163 0.046(3) 0.099(5) 0.081(4) 0.019(4) 0.000(3) -0.002(3) C164 0.051(3) 0.112(5) 0.066(4) 0.010(4) 0.007(3) 0.014(4) C165 0.058(4) 0.095(5) 0.061(4) -0.019(4) 0.011(3) -0.003(3) C166 0.075(4) 0.083(5) 0.061(4) -0.003(3) 0.010(3) 0.011(4) C167 0.065(4) 0.128(6) 0.103(6) 0.036(5) -0.006(4) -0.015(4) C168 0.134(7) 0.088(5) 0.167(8) 0.013(5) 0.022(6) -0.019(5) C169 0.135(7) 0.102(6) 0.124(7) 0.008(5) -0.047(5) -0.010(5) C170 0.148(7) 0.108(6) 0.110(6) -0.010(5) -0.038(5) 0.009(5) C171 0.295(13) 0.087(6) 0.090(6) -0.016(5) 0.019(7) 0.041(7) C172 0.202(11) 0.183(11) 0.293(16) -0.008(11) 0.072(11) 0.078(9) C173 0.072(4) 0.100(5) 0.074(4) -0.025(4) 0.024(3) 0.016(4) C174 0.059(4) 0.075(4) 0.061(4) -0.015(3) 0.000(3) -0.004(3) C175 0.063(3) 0.070(4) 0.032(3) 0.002(3) 0.012(3) -0.013(3) C176 0.055(3) 0.055(3) 0.044(3) -0.004(2) 0.002(3) -0.004(3) C177 0.058(3) 0.070(4) 0.048(3) -0.003(3) 0.003(3) 0.004(3) C178 0.066(4) 0.057(3) 0.057(4) -0.003(3) -0.020(3) -0.007(3) C179 0.061(4) 0.082(4) 0.053(4) -0.022(3) -0.004(3) 0.013(3) C180 0.058(3) 0.057(3) 0.046(3) -0.005(3) 0.002(3) -0.009(3) C181 0.068(4) 0.067(4) 0.067(4) -0.011(3) -0.001(3) -0.010(3) C182 0.073(4) 0.077(4) 0.045(3) -0.007(3) 0.009(3) -0.007(3) C183 0.070(4) 0.061(3) 0.050(3) -0.007(3) 0.000(3) -0.004(3) C184 0.194(9) 0.164(8) 0.219(10) -0.150(7) -0.118(8) 0.102(7) C185 0.222(13) 0.343(18) 0.202(13) -0.029(13) 0.026(11) 0.088(13) C191 0.147(8) 0.143(8) 0.156(9) 0.033(7) 0.014(7) -0.032(7) N1 0.068(3) 0.066(3) 0.109(4) 0.023(3) -0.022(3) -0.009(3) N2 0.072(3) 0.064(3) 0.091(4) 0.020(3) -0.010(3) -0.009(3) N3 0.066(3) 0.129(5) 0.109(5) 0.032(4) 0.013(3) -0.029(3) N4 0.086(4) 0.110(4) 0.091(4) 0.031(4) -0.001(3) -0.030(3) O1 0.067(2) 0.057(2) 0.065(2) 0.0042(18) -0.0119(19) -0.0022(19) O2 0.072(2) 0.070(3) 0.053(2) 0.008(2) -0.0044(19) -0.010(2) O3 0.077(3) 0.129(4) 0.069(3) 0.044(3) -0.015(2) -0.011(3) O4 0.068(3) 0.067(3) 0.090(3) 0.013(2) -0.024(2) -0.020(2) O5 0.087(3) 0.085(3) 0.076(3) -0.028(2) -0.021(2) 0.006(2) O6 0.128(4) 0.084(3) 0.084(3) -0.006(3) 0.002(3) 0.002(3) O7 0.073(3) 0.072(3) 0.163(5) 0.042(3) -0.018(3) -0.011(2) O8 0.080(3) 0.069(3) 0.128(4) -0.044(3) 0.043(3) -0.018(2) O9 0.114(3) 0.074(3) 0.134(4) -0.026(3) 0.072(3) -0.033(3) O10 0.175(5) 0.222(7) 0.105(4) 0.069(4) -0.025(4) -0.132(5) O11 0.076(3) 0.084(3) 0.069(3) 0.025(2) -0.004(2) -0.030(2) O12 0.138(4) 0.043(2) 0.097(3) 0.001(2) -0.014(3) -0.023(2) O13 0.226(7) 0.082(4) 0.174(6) 0.059(4) -0.096(5) -0.079(4) O14 0.137(4) 0.317(9) 0.089(4) 0.073(5) -0.019(4) -0.145(5) O15 0.090(4) 0.463(13) 0.117(5) -0.136(7) 0.028(4) -0.033(6) O16 0.084(4) 0.301(9) 0.110(4) -0.054(5) 0.015(3) 0.055(5) _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 C1 O11 1.388(7) . ? C1 C6 1.388(9) . ? C1 C2 1.402(9) . ? C2 C3 1.381(9) . ? C2 C74 1.519(9) . ? C3 C4 1.362(9) . ? C4 C5 1.390(9) . ? C4 C8 1.554(9) . ? C5 C6 1.425(8) . ? C6 C7 1.541(9) . ? C7 C12 1.497(10) . ? C8 C11 1.483(16) . ? C8 C11' 1.48(2) . ? C8 C10 1.503(18) . ? C8 C9' 1.54(2) . ? C8 C10' 1.59(2) . ? C8 C9 1.637(17) . ? C12 C17 1.404(9) . ? C12 C13 1.421(10) . ? C13 C14 1.400(10) . ? C14 C15 1.392(10) . ? C14 C18 1.577(12) . ? C15 C16 1.383(10) . ? C16 C17 1.347(10) . ? C16 C24 1.488(10) . ? C17 O12 1.398(8) . ? C18 C191 1.467(12) . ? C18 C20 1.539(13) . ? C18 C21 1.551(14) . ? C22 O12 1.464(7) . ? C22 C23 1.492(14) . ? C24 C25 1.541(9) . ? C25 C26 1.369(8) . ? C25 C30 1.382(9) . ? C26 C27 1.402(8) . ? C27 C28 1.368(8) . ? C27 C31 1.503(8) . ? C28 C29 1.377(10) . ? C29 C30 1.401(11) . ? C29 C37 1.565(11) . ? C30 O13 1.422(8) . ? C31 C34 1.520(8) . ? C31 C32 1.546(8) . ? C31 C33 1.557(9) . ? C35 C36 1.510(13) . ? C35 O13 1.548(13) . ? C37 C38 1.570(17) . ? C38 C39 1.366(12) . ? C38 C43 1.367(17) . ? C39 C40 1.420(15) . ? C40 C41 1.372(16) . ? C40 C44 1.541(10) . ? C41 C42 1.373(13) . ? C42 C43 1.464(18) . ? C42 C48 1.483(19) . ? C43 O14 1.433(10) . ? C44 C45' 1.438(13) . ? C44 C46 1.451(14) . ? C44 C46' 1.532(13) . ? C44 C45 1.553(5) . ? C44 C47 1.555(13) . ? C44 C47' 1.582(9) . ? C48 C49 1.431(18) . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C51 C55 1.5445 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C53 C61 1.534(11) . ? C54 O15 1.344(9) . ? C55 C58 1.467(16) . ? C55 C56 1.521(12) . ? C55 C57 1.523(12) . ? C59 O15 1.421(12) . ? C59 C60 1.530(13) . ? C61 C62 1.555(15) . ? C62 C63 1.348(16) . ? C62 C67 1.373(13) . ? C63 C64 1.411(14) . ? C64 C65 1.396(11) . ? C64 C68 1.488(15) . ? C65 C66 1.376(11) . ? C66 C67 1.424(12) . ? C66 C74 1.509(10) . ? C67 O16 1.413(12) . ? C68 C69 1.508(15) . ? C68 C70 1.559(11) . ? C68 C71 1.598(12) . ? C72 O16 1.392(12) . ? C72 C73 1.605(19) . ? C75 O11 1.443(6) . ? C75 C76 1.486(8) . ? C075 C118 1.519(9) . ? C075 C178 1.532(8) . ? C76 C77 1.380(8) . ? C76 C81 1.383(9) . ? C77 C78 1.388(8) . ? C78 C79 1.360(10) . ? C78 N4 1.424(8) . ? C79 C80 1.385(11) . ? C80 C81 1.376(10) . ? C80 C82 1.535(12) . ? C82 O14 1.457(12) . ? C83 O10 1.191(8) . ? C83 N4 1.346(8) . ? C83 N3 1.370(8) . ? C84 C89 1.374(9) . ? C84 C85 1.407(9) . ? C84 N3 1.429(8) . ? C85 C86 1.381(8) . ? C86 C87 1.366(9) . ? C86 C103 1.465(9) 2 ? C87 C88 1.389(10) . ? C87 O9 1.395(8) . ? C88 C89 1.407(9) . ? C88 C93 1.504(9) . ? C90 O9 1.490(5) . ? C90 C91 1.532(5) . ? C91 C92 1.531(5) . ? C90' O9 1.479(5) . ? C90' C91' 1.542(3) . ? C91' C92' 1.540(3) . ? C93 C94 1.529(9) . ? C94 C95 1.381(8) . ? C94 C99 1.390(8) . ? C95 O8 1.373(7) . ? C95 C96 1.397(8) . ? C96 C97 1.373(7) . ? C96 C103 1.532(8) . ? C97 C98 1.404(8) . ? C98 C99 1.350(8) . ? C98 N2 1.453(7) . ? C100 O8 1.441(7) . ? C100 C101 1.520(5) . ? C101 C102 1.467(13) . ? C103 C86 1.465(9) 2 ? C104 O7 1.204(6) . ? C104 N2 1.352(7) . ? C104 N1 1.388(7) . ? C105 C106 1.363(8) . ? C105 C110 1.397(8) . ? C105 N1 1.423(7) . ? C106 C107 1.388(8) . ? C107 C108 1.389(8) . ? C107 C111 1.496(8) . ? C108 C109 1.368(7) . ? C109 C110 1.363(7) . ? C109 C112 1.520(7) . ? C111 O4 1.467(7) . ? C112 O1 1.444(6) . ? C113 O4 1.367(7) . ? C113 C114 1.389(9) . ? C113 C118 1.393(8) . ? C114 C115 1.402(9) . ? C114 C123 1.528(9) . ? C115 C116 1.371(9) . ? C116 C117 1.397(9) . ? C116 C119 1.541(4) . ? C117 C118 1.376(8) . ? C119 C121 1.522(5) . ? C119 C122 1.524(5) . ? C119 C120 1.530(5) . ? C123 C124 1.496(10) . ? C124 C129 1.402(9) . ? C124 C125 1.402(9) . ? C125 C126 1.377(9) . ? C126 C127 1.445(9) . ? C126 C130 1.510(9) . ? C127 C128 1.378(9) . ? C128 C129 1.397(10) . ? C128 C136 1.536(8) . ? C129 O3 1.358(8) . ? C130 C133 1.534(9) . ? C130 C132 1.540(10) . ? C130 C131 1.543(9) . ? C134 O3 1.452(8) . ? C134 C135 1.521(9) . ? C136 C137 1.538(9) . ? C137 C138 1.390(8) . ? C137 C142 1.398(8) . ? C138 C139 1.428(9) . ? C139 C140 1.386(8) . ? C139 C143 1.543(9) . ? C140 C141 1.373(7) . ? C141 C142 1.410(8) . ? C141 C149 1.501(8) . ? C142 O2 1.364(7) . ? C143 C144 1.532(10) . ? C143 C145 1.550(9) . ? C143 C146 1.557(8) . ? C147 O2 1.445(6) . ? C147 C148 1.525(9) . ? C149 C150 1.529(8) . ? C150 C155 1.384(8) . ? C150 C151 1.408(7) . ? C151 C152 1.382(8) . ? C152 C153 1.386(8) . ? C152 C156 1.536(8) . ? C153 C154 1.381(8) . ? C154 C155 1.399(8) . ? C154 C160 1.520(8) . ? C155 O1 1.383(6) . ? C156 C159 1.518(9) . ? C156 C157 1.519(9) . ? C156 C158 1.527(10) . ? C160 C161 1.493(8) . ? C161 C166 1.378(8) . ? C161 C162 1.395(8) . ? C162 C163 1.351(8) . ? C163 C164 1.383(8) . ? C163 C167 1.544(9) . ? C164 C165 1.403(9) . ? C165 C166 1.378(8) . ? C165 C173 1.495(8) . ? C166 O6 1.393(8) . ? C167 C169 1.464(9) . ? C167 C168 1.484(11) . ? C167 C170 1.623(11) . ? C171 O6 1.441(5) . ? C171 C172 1.529(5) . ? C173 C174 1.541(8) . ? C174 C179 1.363(8) . ? C174 C175 1.395(7) . ? C175 C176 1.385(7) . ? C176 C177 1.390(7) . ? C176 C180 1.533(7) . ? C177 C178 1.416(7) . ? C178 C179 1.398(8) . ? C179 O5 1.407(7) . ? C180 C181 1.535(7) . ? C180 C183 1.542(7) . ? C180 C182 1.549(7) . ? C184 O5 1.460(5) . ? C184 C185 1.518(5) . ? 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 O11 C1 C6 118.4(6) . . ? O11 C1 C2 118.9(6) . . ? C6 C1 C2 122.5(6) . . ? C3 C2 C1 117.0(7) . . ? C3 C2 C74 122.1(7) . . ? C1 C2 C74 120.9(6) . . ? C4 C3 C2 123.0(7) . . ? C3 C4 C5 119.9(6) . . ? C3 C4 C8 120.2(7) . . ? C5 C4 C8 119.9(7) . . ? C4 C5 C6 119.7(7) . . ? C1 C6 C5 117.9(6) . . ? C1 C6 C7 121.3(6) . . ? C5 C6 C7 120.8(6) . . ? C12 C7 C6 115.3(5) . . ? C11 C8 C11' 47.6(12) . . ? C11 C8 C10 109.6(11) . . ? C11' C8 C10 131.7(12) . . ? C11 C8 C9' 142.1(10) . . ? C11' C8 C9' 115.0(15) . . ? C10 C8 C9' 52.2(11) . . ? C11 C8 C4 108.4(7) . . ? C11' C8 C4 116.2(11) . . ? C10 C8 C4 111.5(8) . . ? C9' C8 C4 109.4(9) . . ? C11 C8 C10' 56.8(11) . . ? C11' C8 C10' 99.5(16) . . ? C10 C8 C10' 56.3(12) . . ? C9' C8 C10' 106.7(16) . . ? C4 C8 C10' 109.1(10) . . ? C11 C8 C9 109.5(11) . . ? C11' C8 C9 62.2(14) . . ? C10 C8 C9 111.2(11) . . ? C9' C8 C9 62.1(12) . . ? C4 C8 C9 106.6(8) . . ? C10' C8 C9 144.2(11) . . ? C17 C12 C13 116.0(7) . . ? C17 C12 C7 123.5(7) . . ? C13 C12 C7 120.5(7) . . ? C14 C13 C12 122.0(7) . . ? C15 C14 C13 117.2(8) . . ? C15 C14 C18 124.8(9) . . ? C13 C14 C18 118.0(8) . . ? C16 C15 C14 122.3(8) . . ? C17 C16 C15 119.0(7) . . ? C17 C16 C24 123.4(8) . . ? C15 C16 C24 117.4(7) . . ? C16 C17 O12 120.4(7) . . ? C16 C17 C12 123.3(7) . . ? O12 C17 C12 116.2(7) . . ? C191 C18 C20 110.4(10) . . ? C191 C18 C21 108.3(9) . . ? C20 C18 C21 112.4(10) . . ? C191 C18 C14 110.7(8) . . ? C20 C18 C14 107.0(8) . . ? C21 C18 C14 108.0(8) . . ? O12 C22 C23 105.9(7) . . ? C16 C24 C25 113.8(5) . . ? C26 C25 C30 118.3(6) . . ? C26 C25 C24 120.2(6) . . ? C30 C25 C24 121.3(6) . . ? C25 C26 C27 122.2(6) . . ? C28 C27 C26 118.2(5) . . ? C28 C27 C31 120.3(5) . . ? C26 C27 C31 121.5(5) . . ? C27 C28 C29 121.4(6) . . ? C28 C29 C30 119.1(6) . . ? C28 C29 C37 123.6(7) . . ? C30 C29 C37 117.3(7) . . ? C25 C30 C29 120.8(6) . . ? C25 C30 O13 117.3(7) . . ? C29 C30 O13 121.8(7) . . ? C27 C31 C34 109.4(5) . . ? C27 C31 C32 114.2(5) . . ? C34 C31 C32 108.4(5) . . ? C27 C31 C33 109.1(5) . . ? C34 C31 C33 108.6(5) . . ? C32 C31 C33 107.0(5) . . ? C36 C35 O13 105.5(10) . . ? C29 C37 C38 113.7(8) . . ? C39 C38 C43 119.6(12) . . ? C39 C38 C37 115.7(12) . . ? C43 C38 C37 124.5(9) . . ? C38 C39 C40 120.8(12) . . ? C41 C40 C39 117.3(8) . . ? C41 C40 C44 120.2(10) . . ? C39 C40 C44 122.4(10) . . ? C40 C41 C42 126.1(12) . . ? C41 C42 C43 113.3(13) . . ? C41 C42 C48 126.6(14) . . ? C43 C42 C48 120.1(10) . . ? C38 C43 O14 121.8(12) . . ? C38 C43 C42 122.5(9) . . ? O14 C43 C42 114.9(12) . . ? C45' C44 C46 121.8(17) . . ? C45' C44 C46' 113.0(10) . . ? C46 C44 C46' 43.6(10) . . ? C45' C44 C40 115.9(13) . . ? C46 C44 C40 122.2(13) . . ? C46' C44 C40 113.6(10) . . ? C45' C44 C45 58.7(10) . . ? C46 C44 C45 110.1(9) . . ? C46' C44 C45 70.5(10) . . ? C40 C44 C45 100.5(9) . . ? C45' C44 C47 44.3(10) . . ? C46 C44 C47 110.7(9) . . ? C46' C44 C47 138.1(10) . . ? C40 C44 C47 108.3(10) . . ? C45 C44 C47 102.9(7) . . ? C45' C44 C47' 109.3(10) . . ? C46 C44 C47' 59.6(10) . . ? C46' C44 C47' 103.0(7) . . ? C40 C44 C47' 100.2(9) . . ? C45 C44 C47' 159.2(10) . . ? C47 C44 C47' 68.1(9) . . ? C49 C48 C42 113.7(10) . . ? C50 C49 C54 120.0 . . ? C50 C49 C48 119.0(7) . . ? C54 C49 C48 120.8(7) . . ? C51 C50 C49 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 C55 118.7 . . ? C52 C51 C55 121.3 . . ? C53 C52 C51 120.0 . . ? C54 C53 C52 120.0 . . ? C54 C53 C61 115.9(8) . . ? C52 C53 C61 124.1(8) . . ? O15 C54 C53 118.3(8) . . ? O15 C54 C49 121.3(7) . . ? C53 C54 C49 120.0 . . ? C58 C55 C56 108.8(9) . . ? C58 C55 C57 106.5(9) . . ? C56 C55 C57 106.7(8) . . ? C58 C55 C51 112.7(6) . . ? C56 C55 C51 110.3(5) . . ? C57 C55 C51 111.5(6) . . ? O15 C59 C60 108.1(9) . . ? C53 C61 C62 111.8(7) . . ? C63 C62 C67 118.5(10) . . ? C63 C62 C61 122.8(11) . . ? C67 C62 C61 118.6(12) . . ? C62 C63 C64 122.6(10) . . ? C65 C64 C63 117.7(10) . . ? C65 C64 C68 123.1(10) . . ? C63 C64 C68 119.1(10) . . ? C66 C65 C64 121.4(9) . . ? C65 C66 C67 117.5(8) . . ? C65 C66 C74 124.4(7) . . ? C67 C66 C74 118.1(8) . . ? C62 C67 O16 122.4(10) . . ? C62 C67 C66 122.1(10) . . ? O16 C67 C66 115.5(9) . . ? C64 C68 C69 113.1(9) . . ? C64 C68 C70 114.0(10) . . ? C69 C68 C70 107.9(10) . . ? C64 C68 C71 107.9(9) . . ? C69 C68 C71 109.8(10) . . ? C70 C68 C71 103.8(7) . . ? O16 C72 C73 103.1(12) . . ? C66 C74 C2 116.4(6) . . ? O11 C75 C76 109.2(4) . . ? C118 C075 C178 118.9(5) . . ? C77 C76 C81 118.8(6) . . ? C77 C76 C75 122.2(5) . . ? C81 C76 C75 119.0(6) . . ? C76 C77 C78 120.7(6) . . ? C79 C78 C77 120.0(6) . . ? C79 C78 N4 124.5(6) . . ? C77 C78 N4 115.5(6) . . ? C78 C79 C80 119.8(7) . . ? C81 C80 C79 120.3(7) . . ? C81 C80 C82 120.1(7) . . ? C79 C80 C82 119.6(8) . . ? C80 C81 C76 120.3(7) . . ? O14 C82 C80 106.4(8) . . ? O10 C83 N4 123.8(7) . . ? O10 C83 N3 123.5(7) . . ? N4 C83 N3 112.6(6) . . ? C89 C84 C85 120.8(6) . . ? C89 C84 N3 114.3(7) . . ? C85 C84 N3 124.9(6) . . ? C86 C85 C84 119.7(6) . . ? C87 C86 C85 118.3(7) . . ? C87 C86 C103 120.9(6) . 2 ? C85 C86 C103 120.5(6) . 2 ? C86 C87 C88 123.7(6) . . ? C86 C87 O9 118.5(7) . . ? C88 C87 O9 117.7(6) . . ? C87 C88 C89 117.2(6) . . ? C87 C88 C93 123.0(6) . . ? C89 C88 C93 119.5(8) . . ? C84 C89 C88 119.9(7) . . ? O9 C90 C91 116.0(7) . . ? C92 C91 C90 107.5(6) . . ? O9 C90' C91' 91.0(5) . . ? C92' C91' C90' 104.7(5) . . ? C88 C93 C94 110.1(5) . . ? C95 C94 C99 118.2(6) . . ? C95 C94 C93 123.6(6) . . ? C99 C94 C93 118.1(5) . . ? O8 C95 C94 118.8(5) . . ? O8 C95 C96 119.9(5) . . ? C94 C95 C96 121.2(5) . . ? C97 C96 C95 119.6(5) . . ? C97 C96 C103 118.8(5) . . ? C95 C96 C103 121.2(5) . . ? C96 C97 C98 118.5(5) . . ? C99 C98 C97 121.4(5) . . ? C99 C98 N2 119.4(5) . . ? C97 C98 N2 119.1(6) . . ? C98 C99 C94 120.7(5) . . ? O8 C100 C101 112.1(7) . . ? C102 C101 C100 108.6(8) . . ? C86 C103 C96 109.8(5) 2 . ? O7 C104 N2 125.6(5) . . ? O7 C104 N1 123.0(6) . . ? N2 C104 N1 111.4(5) . . ? C106 C105 C110 119.3(5) . . ? C106 C105 N1 123.6(5) . . ? C110 C105 N1 117.0(5) . . ? C105 C106 C107 121.1(5) . . ? C106 C107 C108 118.4(5) . . ? C106 C107 C111 119.0(5) . . ? C108 C107 C111 122.6(5) . . ? C109 C108 C107 120.8(5) . . ? C110 C109 C108 120.1(5) . . ? C110 C109 C112 123.2(5) . . ? C108 C109 C112 116.8(5) . . ? C109 C110 C105 120.3(5) . . ? O4 C111 C107 106.6(5) . . ? O1 C112 C109 109.6(4) . . ? O4 C113 C114 116.5(6) . . ? O4 C113 C118 123.2(6) . . ? C114 C113 C118 120.4(6) . . ? C113 C114 C115 119.1(6) . . ? C113 C114 C123 120.3(6) . . ? C115 C114 C123 120.4(7) . . ? C116 C115 C114 121.9(7) . . ? C115 C116 C117 117.0(5) . . ? C115 C116 C119 121.4(6) . . ? C117 C116 C119 121.6(6) . . ? C118 C117 C116 123.3(6) . . ? C117 C118 C113 118.3(7) . . ? C117 C118 C075 118.9(6) . . ? C113 C118 C075 122.7(5) . . ? C121 C119 C122 109.1(7) . . ? C121 C119 C120 114.9(8) . . ? C122 C119 C120 102.9(8) . . ? C121 C119 C116 107.0(5) . . ? C122 C119 C116 110.5(6) . . ? C120 C119 C116 112.4(5) . . ? C124 C123 C114 112.9(5) . . ? C129 C124 C125 117.8(7) . . ? C129 C124 C123 121.6(6) . . ? C125 C124 C123 120.5(6) . . ? C126 C125 C124 123.5(6) . . ? C125 C126 C127 117.3(6) . . ? C125 C126 C130 123.8(6) . . ? C127 C126 C130 118.9(7) . . ? C128 C127 C126 119.9(7) . . ? C127 C128 C129 121.0(6) . . ? C127 C128 C136 118.0(7) . . ? C129 C128 C136 121.0(6) . . ? O3 C129 C128 119.6(6) . . ? O3 C129 C124 120.0(7) . . ? C128 C129 C124 120.4(6) . . ? C126 C130 C133 111.0(6) . . ? C126 C130 C132 109.7(5) . . ? C133 C130 C132 110.5(7) . . ? C126 C130 C131 113.3(6) . . ? C133 C130 C131 106.6(6) . . ? C132 C130 C131 105.7(6) . . ? O3 C134 C135 106.6(6) . . ? C128 C136 C137 113.0(5) . . ? C138 C137 C142 120.3(6) . . ? C138 C137 C136 119.2(6) . . ? C142 C137 C136 120.5(6) . . ? C137 C138 C139 120.0(6) . . ? C140 C139 C138 117.8(6) . . ? C140 C139 C143 124.0(6) . . ? C138 C139 C143 118.1(6) . . ? C141 C140 C139 122.7(6) . . ? C140 C141 C142 119.2(6) . . ? C140 C141 C149 124.6(5) . . ? C142 C141 C149 116.1(5) . . ? O2 C142 C137 120.4(6) . . ? O2 C142 C141 119.9(5) . . ? C137 C142 C141 119.6(6) . . ? C144 C143 C139 111.2(5) . . ? C144 C143 C145 108.5(6) . . ? C139 C143 C145 109.5(5) . . ? C144 C143 C146 108.9(5) . . ? C139 C143 C146 110.5(5) . . ? C145 C143 C146 108.3(6) . . ? O2 C147 C148 106.6(5) . . ? C141 C149 C150 118.0(5) . . ? C155 C150 C151 119.2(5) . . ? C155 C150 C149 121.5(5) . . ? C151 C150 C149 119.0(5) . . ? C152 C151 C150 121.6(6) . . ? C151 C152 C153 116.7(5) . . ? C151 C152 C156 123.6(6) . . ? C153 C152 C156 119.7(6) . . ? C154 C153 C152 124.2(6) . . ? C153 C154 C155 117.6(6) . . ? C153 C154 C160 121.1(6) . . ? C155 C154 C160 121.4(5) . . ? O1 C155 C150 120.1(5) . . ? O1 C155 C154 118.8(5) . . ? C150 C155 C154 120.6(5) . . ? C159 C156 C157 108.8(6) . . ? C159 C156 C158 109.4(6) . . ? C157 C156 C158 109.3(6) . . ? C159 C156 C152 108.9(5) . . ? C157 C156 C152 109.3(6) . . ? C158 C156 C152 111.0(6) . . ? C161 C160 C154 111.0(5) . . ? C166 C161 C162 117.0(5) . . ? C166 C161 C160 123.4(6) . . ? C162 C161 C160 119.6(6) . . ? C163 C162 C161 123.0(6) . . ? C162 C163 C164 118.0(6) . . ? C162 C163 C167 120.1(6) . . ? C164 C163 C167 121.9(6) . . ? C163 C164 C165 122.3(6) . . ? C166 C165 C164 116.5(6) . . ? C166 C165 C173 123.4(6) . . ? C164 C165 C173 120.0(6) . . ? C165 C166 C161 123.1(6) . . ? C165 C166 O6 117.8(6) . . ? C161 C166 O6 119.0(5) . . ? C169 C167 C168 115.8(7) . . ? C169 C167 C163 113.9(6) . . ? C168 C167 C163 108.1(6) . . ? C169 C167 C170 103.7(7) . . ? C168 C167 C170 105.5(6) . . ? C163 C167 C170 109.3(6) . . ? O6 C171 C172 111.0(7) . . ? C165 C173 C174 113.5(5) . . ? C179 C174 C175 118.4(5) . . ? C179 C174 C173 119.4(5) . . ? C175 C174 C173 122.1(5) . . ? C176 C175 C174 122.3(5) . . ? C175 C176 C177 118.7(5) . . ? C175 C176 C180 122.9(5) . . ? C177 C176 C180 118.4(5) . . ? C176 C177 C178 120.0(5) . . ? C179 C178 C177 118.6(5) . . ? C179 C178 C075 122.0(5) . . ? C177 C178 C075 119.4(5) . . ? C174 C179 C178 121.9(5) . . ? C174 C179 O5 120.6(5) . . ? C178 C179 O5 117.4(5) . . ? C176 C180 C181 111.3(4) . . ? C176 C180 C183 110.0(4) . . ? C181 C180 C183 107.6(4) . . ? C176 C180 C182 109.3(4) . . ? C181 C180 C182 108.5(4) . . ? C183 C180 C182 110.1(4) . . ? O5 C184 C185 109.0(9) . . ? C104 N1 C105 126.2(5) . . ? C104 N2 C98 121.9(5) . . ? C83 N3 C84 127.5(6) . . ? C83 N4 C78 128.2(6) . . ? C155 O1 C112 112.1(4) . . ? C142 O2 C147 113.9(4) . . ? C129 O3 C134 115.5(5) . . ? C113 O4 C111 114.5(4) . . ? C179 O5 C184 113.4(5) . . ? C166 O6 C171 112.3(5) . . ? C95 O8 C100 109.8(5) . . ? C87 O9 C90' 109.3(6) . . ? C87 O9 C90 116.4(7) . . ? C90' O9 C90 57.7(5) . . ? C1 O11 C75 115.3(4) . . ? C17 O12 C22 113.1(5) . . ? C30 O13 C35 113.3(7) . . ? C43 O14 C82 112.5(7) . . ? C54 O15 C59 113.2(6) . . ? C72 O16 C67 112.7(10) . . ? 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 O11 C1 C2 C3 175.0(5) . . . . ? C6 C1 C2 C3 0.2(9) . . . . ? O11 C1 C2 C74 -3.9(9) . . . . ? C6 C1 C2 C74 -178.8(6) . . . . ? C1 C2 C3 C4 -1.4(9) . . . . ? C74 C2 C3 C4 177.5(6) . . . . ? C2 C3 C4 C5 1.6(10) . . . . ? C2 C3 C4 C8 -179.9(6) . . . . ? C3 C4 C5 C6 -0.5(9) . . . . ? C8 C4 C5 C6 -179.0(6) . . . . ? O11 C1 C6 C5 -174.0(5) . . . . ? C2 C1 C6 C5 0.8(9) . . . . ? O11 C1 C6 C7 3.4(9) . . . . ? C2 C1 C6 C7 178.3(6) . . . . ? C4 C5 C6 C1 -0.7(9) . . . . ? C4 C5 C6 C7 -178.2(6) . . . . ? C1 C6 C7 C12 93.4(8) . . . . ? C5 C6 C7 C12 -89.1(7) . . . . ? C3 C4 C8 C11 -61.4(12) . . . . ? C5 C4 C8 C11 117.1(10) . . . . ? C3 C4 C8 C11' -10.3(17) . . . . ? C5 C4 C8 C11' 168.2(15) . . . . ? C3 C4 C8 C10 178.0(10) . . . . ? C5 C4 C8 C10 -3.6(12) . . . . ? C3 C4 C8 C9' 122.0(14) . . . . ? C5 C4 C8 C9' -59.5(15) . . . . ? C3 C4 C8 C10' -121.6(13) . . . . ? C5 C4 C8 C10' 56.8(14) . . . . ? C3 C4 C8 C9 56.4(11) . . . . ? C5 C4 C8 C9 -125.2(10) . . . . ? C6 C7 C12 C17 -116.0(7) . . . . ? C6 C7 C12 C13 64.1(8) . . . . ? C17 C12 C13 C14 0.9(9) . . . . ? C7 C12 C13 C14 -179.2(6) . . . . ? C12 C13 C14 C15 0.5(9) . . . . ? C12 C13 C14 C18 -178.2(6) . . . . ? C13 C14 C15 C16 0.6(10) . . . . ? C18 C14 C15 C16 179.2(7) . . . . ? C14 C15 C16 C17 -3.1(10) . . . . ? C14 C15 C16 C24 171.7(6) . . . . ? C15 C16 C17 O12 179.8(5) . . . . ? C24 C16 C17 O12 5.3(9) . . . . ? C15 C16 C17 C12 4.7(9) . . . . ? C24 C16 C17 C12 -169.8(6) . . . . ? C13 C12 C17 C16 -3.5(9) . . . . ? C7 C12 C17 C16 176.5(6) . . . . ? C13 C12 C17 O12 -178.8(5) . . . . ? C7 C12 C17 O12 1.2(8) . . . . ? C15 C14 C18 C191 135.4(8) . . . . ? C13 C14 C18 C191 -45.9(10) . . . . ? C15 C14 C18 C20 -104.2(10) . . . . ? C13 C14 C18 C20 74.4(10) . . . . ? C15 C14 C18 C21 17.1(12) . . . . ? C13 C14 C18 C21 -164.3(8) . . . . ? C17 C16 C24 C25 83.0(8) . . . . ? C15 C16 C24 C25 -91.6(8) . . . . ? C16 C24 C25 C26 16.1(10) . . . . ? C16 C24 C25 C30 -168.4(8) . . . . ? C30 C25 C26 C27 1.2(11) . . . . ? C24 C25 C26 C27 176.9(6) . . . . ? C25 C26 C27 C28 1.8(9) . . . . ? C25 C26 C27 C31 178.5(6) . . . . ? C26 C27 C28 C29 -1.8(11) . . . . ? C31 C27 C28 C29 -178.5(7) . . . . ? C27 C28 C29 C30 -1.2(12) . . . . ? C27 C28 C29 C37 -179.9(8) . . . . ? C26 C25 C30 C29 -4.3(12) . . . . ? C24 C25 C30 C29 -180.0(8) . . . . ? C26 C25 C30 O13 179.6(7) . . . . ? C24 C25 C30 O13 4.0(12) . . . . ? C28 C29 C30 C25 4.4(13) . . . . ? C37 C29 C30 C25 -176.9(8) . . . . ? C28 C29 C30 O13 -179.8(8) . . . . ? C37 C29 C30 O13 -1.0(13) . . . . ? C28 C27 C31 C34 -64.4(7) . . . . ? C26 C27 C31 C34 119.0(6) . . . . ? C28 C27 C31 C32 173.9(6) . . . . ? C26 C27 C31 C32 -2.7(8) . . . . ? C28 C27 C31 C33 54.3(7) . . . . ? C26 C27 C31 C33 -122.3(6) . . . . ? C28 C29 C37 C38 -22.6(13) . . . . ? C30 C29 C37 C38 158.7(8) . . . . ? C29 C37 C38 C39 133.0(9) . . . . ? C29 C37 C38 C43 -51.7(12) . . . . ? C43 C38 C39 C40 5.1(15) . . . . ? C37 C38 C39 C40 -179.4(9) . . . . ? C38 C39 C40 C41 -1.7(17) . . . . ? C38 C39 C40 C44 174.0(9) . . . . ? C39 C40 C41 C42 2(2) . . . . ? C44 C40 C41 C42 -173.9(12) . . . . ? C40 C41 C42 C43 -5(2) . . . . ? C40 C41 C42 C48 175.0(14) . . . . ? C39 C38 C43 O14 -177.3(8) . . . . ? C37 C38 C43 O14 7.6(15) . . . . ? C39 C38 C43 C42 -8.5(16) . . . . ? C37 C38 C43 C42 176.4(9) . . . . ? C41 C42 C43 C38 8.1(17) . . . . ? C48 C42 C43 C38 -171.7(11) . . . . ? C41 C42 C43 O14 177.6(9) . . . . ? C48 C42 C43 O14 -2.2(16) . . . . ? C41 C40 C44 C45' 160.0(14) . . . . ? C39 C40 C44 C45' -15.6(17) . . . . ? C41 C40 C44 C46 -22.1(18) . . . . ? C39 C40 C44 C46 162.3(13) . . . . ? C41 C40 C44 C46' 26.6(15) . . . . ? C39 C40 C44 C46' -148.9(11) . . . . ? C41 C40 C44 C45 99.8(13) . . . . ? C39 C40 C44 C45 -75.7(14) . . . . ? C41 C40 C44 C47 -152.7(12) . . . . ? C39 C40 C44 C47 31.8(14) . . . . ? C41 C40 C44 C47' -82.5(14) . . . . ? C39 C40 C44 C47' 101.9(12) . . . . ? C41 C42 C48 C49 -91.0(15) . . . . ? C43 C42 C48 C49 88.8(16) . . . . ? C42 C48 C49 C50 36.2(13) . . . . ? C42 C48 C49 C54 -148.8(8) . . . . ? C54 C49 C50 C51 0.0 . . . . ? C48 C49 C50 C51 175.1(8) . . . . ? C49 C50 C51 C52 0.0 . . . . ? C49 C50 C51 C55 -179.8 . . . . ? C50 C51 C52 C53 0.0 . . . . ? C55 C51 C52 C53 179.8 . . . . ? C51 C52 C53 C54 0.0 . . . . ? C51 C52 C53 C61 178.1(6) . . . . ? C52 C53 C54 O15 -172.6(5) . . . . ? C61 C53 C54 O15 9.1(6) . . . . ? C52 C53 C54 C49 0.0 . . . . ? C61 C53 C54 C49 -178.3(6) . . . . ? C50 C49 C54 O15 172.4(5) . . . . ? C48 C49 C54 O15 -2.6(9) . . . . ? C50 C49 C54 C53 0.0 . . . . ? C48 C49 C54 C53 -175.0(9) . . . . ? C50 C51 C55 C58 -178.6(7) . . . . ? C52 C51 C55 C58 1.7(7) . . . . ? C50 C51 C55 C56 -56.7(7) . . . . ? C52 C51 C55 C56 123.5(7) . . . . ? C50 C51 C55 C57 61.6(7) . . . . ? C52 C51 C55 C57 -118.2(7) . . . . ? C54 C53 C61 C62 107.7(11) . . . . ? C52 C53 C61 C62 -70.5(12) . . . . ? C53 C61 C62 C63 59.6(17) . . . . ? C53 C61 C62 C67 -116.5(11) . . . . ? C67 C62 C63 C64 0.9(16) . . . . ? C61 C62 C63 C64 -175.2(9) . . . . ? C62 C63 C64 C65 3.4(14) . . . . ? C62 C63 C64 C68 -174.3(9) . . . . ? C63 C64 C65 C66 -5.3(11) . . . . ? C68 C64 C65 C66 172.3(7) . . . . ? C64 C65 C66 C67 2.8(11) . . . . ? C64 C65 C66 C74 -176.9(6) . . . . ? C63 C62 C67 O16 176.2(9) . . . . ? C61 C62 C67 O16 -7.5(15) . . . . ? C63 C62 C67 C66 -3.5(15) . . . . ? C61 C62 C67 C66 172.8(9) . . . . ? C65 C66 C67 C62 1.7(13) . . . . ? C74 C66 C67 C62 -178.5(8) . . . . ? C65 C66 C67 O16 -178.0(7) . . . . ? C74 C66 C67 O16 1.7(11) . . . . ? C65 C64 C68 C69 5.0(11) . . . . ? C63 C64 C68 C69 -177.4(8) . . . . ? C65 C64 C68 C70 128.6(9) . . . . ? C63 C64 C68 C70 -53.8(11) . . . . ? C65 C64 C68 C71 -116.7(9) . . . . ? C63 C64 C68 C71 60.9(11) . . . . ? C65 C66 C74 C2 -18.6(10) . . . . ? C67 C66 C74 C2 161.6(7) . . . . ? C3 C2 C74 C66 73.2(8) . . . . ? C1 C2 C74 C66 -107.9(7) . . . . ? O11 C75 C76 C77 3.8(9) . . . . ? O11 C75 C76 C81 -176.8(7) . . . . ? C81 C76 C77 C78 1.2(11) . . . . ? C75 C76 C77 C78 -179.4(7) . . . . ? C76 C77 C78 C79 -2.9(12) . . . . ? C76 C77 C78 N4 178.5(6) . . . . ? C77 C78 C79 C80 2.6(16) . . . . ? N4 C78 C79 C80 -178.9(10) . . . . ? C78 C79 C80 C81 -0.6(19) . . . . ? C78 C79 C80 C82 -179.3(12) . . . . ? C79 C80 C81 C76 -1.2(19) . . . . ? C82 C80 C81 C76 177.6(12) . . . . ? C77 C76 C81 C80 0.9(15) . . . . ? C75 C76 C81 C80 -178.6(10) . . . . ? C81 C80 C82 O14 -33.4(18) . . . . ? C79 C80 C82 O14 145.4(12) . . . . ? C89 C84 C85 C86 -3.3(9) . . . . ? N3 C84 C85 C86 177.2(6) . . . . ? C84 C85 C86 C87 -0.7(8) . . . . ? C84 C85 C86 C103 173.3(5) . . . 2 ? C85 C86 C87 C88 5.5(9) . . . . ? C103 C86 C87 C88 -168.5(6) 2 . . . ? C85 C86 C87 O9 -178.1(5) . . . . ? C103 C86 C87 O9 7.9(8) 2 . . . ? C86 C87 C88 C89 -6.1(9) . . . . ? O9 C87 C88 C89 177.5(5) . . . . ? C86 C87 C88 C93 167.8(6) . . . . ? O9 C87 C88 C93 -8.6(9) . . . . ? C85 C84 C89 C88 2.7(9) . . . . ? N3 C84 C89 C88 -177.7(5) . . . . ? C87 C88 C89 C84 1.8(9) . . . . ? C93 C88 C89 C84 -172.3(5) . . . . ? O9 C90 C91 C92 72.5(12) . . . . ? O9 C90' C91' C92' -126.2(12) . . . . ? C87 C88 C93 C94 -76.3(8) . . . . ? C89 C88 C93 C94 97.4(7) . . . . ? C88 C93 C94 C95 124.9(7) . . . . ? C88 C93 C94 C99 -52.5(9) . . . . ? C99 C94 C95 O8 -174.7(6) . . . . ? C93 C94 C95 O8 8.0(10) . . . . ? C99 C94 C95 C96 3.4(9) . . . . ? C93 C94 C95 C96 -173.9(6) . . . . ? O8 C95 C96 C97 174.8(6) . . . . ? C94 C95 C96 C97 -3.3(9) . . . . ? O8 C95 C96 C103 -12.4(9) . . . . ? C94 C95 C96 C103 169.5(6) . . . . ? C95 C96 C97 C98 -0.8(9) . . . . ? C103 C96 C97 C98 -173.8(5) . . . . ? C96 C97 C98 C99 4.9(9) . . . . ? C96 C97 C98 N2 -178.4(5) . . . . ? C97 C98 C99 C94 -4.8(9) . . . . ? N2 C98 C99 C94 178.5(5) . . . . ? C95 C94 C99 C98 0.6(9) . . . . ? C93 C94 C99 C98 178.1(6) . . . . ? O8 C100 C101 C102 -178.8(9) . . . . ? C97 C96 C103 C86 61.8(7) . . . 2 ? C95 C96 C103 C86 -111.1(6) . . . 2 ? C110 C105 C106 C107 1.3(10) . . . . ? N1 C105 C106 C107 178.1(6) . . . . ? C105 C106 C107 C108 -3.0(10) . . . . ? C105 C106 C107 C111 -179.8(7) . . . . ? C106 C107 C108 C109 3.5(9) . . . . ? C111 C107 C108 C109 -179.9(6) . . . . ? C107 C108 C109 C110 -2.4(9) . . . . ? C107 C108 C109 C112 177.6(6) . . . . ? C108 C109 C110 C105 0.6(9) . . . . ? C112 C109 C110 C105 -179.4(6) . . . . ? C106 C105 C110 C109 -0.1(10) . . . . ? N1 C105 C110 C109 -177.1(6) . . . . ? C106 C107 C111 O4 -149.9(6) . . . . ? C108 C107 C111 O4 33.6(9) . . . . ? C110 C109 C112 O1 -0.5(8) . . . . ? C108 C109 C112 O1 179.5(5) . . . . ? O4 C113 C114 C115 178.8(5) . . . . ? C118 C113 C114 C115 -2.5(9) . . . . ? O4 C113 C114 C123 -5.9(9) . . . . ? C118 C113 C114 C123 172.8(6) . . . . ? C113 C114 C115 C116 0.6(10) . . . . ? C123 C114 C115 C116 -174.7(6) . . . . ? C114 C115 C116 C117 1.3(10) . . . . ? C114 C115 C116 C119 -179.0(6) . . . . ? C115 C116 C117 C118 -1.4(10) . . . . ? C119 C116 C117 C118 178.9(6) . . . . ? C116 C117 C118 C113 -0.4(9) . . . . ? C116 C117 C118 C075 -178.4(6) . . . . ? O4 C113 C118 C117 -179.0(5) . . . . ? C114 C113 C118 C117 2.4(9) . . . . ? O4 C113 C118 C075 -1.1(9) . . . . ? C114 C113 C118 C075 -179.7(6) . . . . ? C178 C075 C118 C117 -141.0(6) . . . . ? C178 C075 C118 C113 41.2(8) . . . . ? C115 C116 C119 C121 76.8(9) . . . . ? C117 C116 C119 C121 -103.5(8) . . . . ? C115 C116 C119 C122 -41.9(9) . . . . ? C117 C116 C119 C122 137.9(8) . . . . ? C115 C116 C119 C120 -156.2(9) . . . . ? C117 C116 C119 C120 23.5(11) . . . . ? C113 C114 C123 C124 -85.0(8) . . . . ? C115 C114 C123 C124 90.2(7) . . . . ? C114 C123 C124 C129 147.9(6) . . . . ? C114 C123 C124 C125 -35.4(9) . . . . ? C129 C124 C125 C126 0.7(9) . . . . ? C123 C124 C125 C126 -176.1(6) . . . . ? C124 C125 C126 C127 -1.0(9) . . . . ? C124 C125 C126 C130 179.9(6) . . . . ? C125 C126 C127 C128 -1.2(8) . . . . ? C130 C126 C127 C128 177.9(5) . . . . ? C126 C127 C128 C129 3.7(9) . . . . ? C126 C127 C128 C136 -178.2(5) . . . . ? C127 C128 C129 O3 174.9(5) . . . . ? C136 C128 C129 O3 -3.2(9) . . . . ? C127 C128 C129 C124 -4.1(9) . . . . ? C136 C128 C129 C124 177.9(5) . . . . ? C125 C124 C129 O3 -177.1(5) . . . . ? C123 C124 C129 O3 -0.3(9) . . . . ? C125 C124 C129 C128 1.8(9) . . . . ? C123 C124 C129 C128 178.6(6) . . . . ? C125 C126 C130 C133 -131.3(7) . . . . ? C127 C126 C130 C133 49.6(8) . . . . ? C125 C126 C130 C132 106.3(8) . . . . ? C127 C126 C130 C132 -72.8(7) . . . . ? C125 C126 C130 C131 -11.5(9) . . . . ? C127 C126 C130 C131 169.4(6) . . . . ? C127 C128 C136 C137 80.8(7) . . . . ? C129 C128 C136 C137 -101.1(7) . . . . ? C128 C136 C137 C138 -70.8(8) . . . . ? C128 C136 C137 C142 108.3(7) . . . . ? C142 C137 C138 C139 -3.1(8) . . . . ? C136 C137 C138 C139 176.0(5) . . . . ? C137 C138 C139 C140 -1.6(8) . . . . ? C137 C138 C139 C143 175.6(5) . . . . ? C138 C139 C140 C141 3.8(8) . . . . ? C143 C139 C140 C141 -173.2(5) . . . . ? C139 C140 C141 C142 -1.4(8) . . . . ? C139 C140 C141 C149 175.7(5) . . . . ? C138 C137 C142 O2 -176.1(5) . . . . ? C136 C137 C142 O2 4.9(8) . . . . ? C138 C137 C142 C141 5.6(8) . . . . ? C136 C137 C142 C141 -173.5(5) . . . . ? C140 C141 C142 O2 178.2(5) . . . . ? C149 C141 C142 O2 0.9(7) . . . . ? C140 C141 C142 C137 -3.4(8) . . . . ? C149 C141 C142 C137 179.3(5) . . . . ? C140 C139 C143 C144 -6.6(8) . . . . ? C138 C139 C143 C144 176.4(5) . . . . ? C140 C139 C143 C145 113.3(7) . . . . ? C138 C139 C143 C145 -63.7(7) . . . . ? C140 C139 C143 C146 -127.6(6) . . . . ? C138 C139 C143 C146 55.4(7) . . . . ? C140 C141 C149 C150 22.2(8) . . . . ? C142 C141 C149 C150 -160.6(5) . . . . ? C141 C149 C150 C155 114.5(6) . . . . ? C141 C149 C150 C151 -71.1(6) . . . . ? C155 C150 C151 C152 0.8(8) . . . . ? C149 C150 C151 C152 -173.7(5) . . . . ? C150 C151 C152 C153 1.2(8) . . . . ? C150 C151 C152 C156 179.6(5) . . . . ? C151 C152 C153 C154 -2.1(9) . . . . ? C156 C152 C153 C154 179.3(5) . . . . ? C152 C153 C154 C155 1.0(8) . . . . ? C152 C153 C154 C160 -179.4(5) . . . . ? C151 C150 C155 O1 -174.6(4) . . . . ? C149 C150 C155 O1 -0.2(7) . . . . ? C151 C150 C155 C154 -2.0(7) . . . . ? C149 C150 C155 C154 172.4(5) . . . . ? C153 C154 C155 O1 173.8(4) . . . . ? C160 C154 C155 O1 -5.9(7) . . . . ? C153 C154 C155 C150 1.1(8) . . . . ? C160 C154 C155 C150 -178.5(5) . . . . ? C151 C152 C156 C159 123.7(7) . . . . ? C153 C152 C156 C159 -57.9(8) . . . . ? C151 C152 C156 C157 -117.6(7) . . . . ? C153 C152 C156 C157 60.8(7) . . . . ? C151 C152 C156 C158 3.1(8) . . . . ? C153 C152 C156 C158 -178.5(6) . . . . ? C153 C154 C160 C161 91.9(7) . . . . ? C155 C154 C160 C161 -88.5(7) . . . . ? C154 C160 C161 C166 111.6(7) . . . . ? C154 C160 C161 C162 -64.8(7) . . . . ? C166 C161 C162 C163 -2.7(9) . . . . ? C160 C161 C162 C163 173.9(6) . . . . ? C161 C162 C163 C164 0.8(9) . . . . ? C161 C162 C163 C167 -176.4(6) . . . . ? C162 C163 C164 C165 -1.0(9) . . . . ? C167 C163 C164 C165 176.2(6) . . . . ? C163 C164 C165 C166 2.9(9) . . . . ? C163 C164 C165 C173 -172.8(6) . . . . ? C164 C165 C166 C161 -4.9(9) . . . . ? C173 C165 C166 C161 170.6(6) . . . . ? C164 C165 C166 O6 178.6(5) . . . . ? C173 C165 C166 O6 -5.9(9) . . . . ? C162 C161 C166 C165 4.8(9) . . . . ? C160 C161 C166 C165 -171.6(6) . . . . ? C162 C161 C166 O6 -178.7(5) . . . . ? C160 C161 C166 O6 4.9(9) . . . . ? C162 C163 C167 C169 163.5(7) . . . . ? C164 C163 C167 C169 -13.6(10) . . . . ? C162 C163 C167 C168 -66.3(9) . . . . ? C164 C163 C167 C168 116.6(7) . . . . ? C162 C163 C167 C170 48.1(8) . . . . ? C164 C163 C167 C170 -129.0(7) . . . . ? C166 C165 C173 C174 -98.0(7) . . . . ? C164 C165 C173 C174 77.4(7) . . . . ? C165 C173 C174 C179 174.6(6) . . . . ? C165 C173 C174 C175 -1.9(9) . . . . ? C179 C174 C175 C176 -0.5(8) . . . . ? C173 C174 C175 C176 176.1(5) . . . . ? C174 C175 C176 C177 0.7(8) . . . . ? C174 C175 C176 C180 -177.4(5) . . . . ? C175 C176 C177 C178 -1.4(7) . . . . ? C180 C176 C177 C178 176.8(5) . . . . ? C176 C177 C178 C179 1.9(8) . . . . ? C176 C177 C178 C075 -176.9(5) . . . . ? C118 C075 C178 C179 -145.9(6) . . . . ? C118 C075 C178 C177 32.8(8) . . . . ? C175 C174 C179 C178 1.0(9) . . . . ? C173 C174 C179 C178 -175.6(6) . . . . ? C175 C174 C179 O5 178.1(5) . . . . ? C173 C174 C179 O5 1.4(8) . . . . ? C177 C178 C179 C174 -1.7(8) . . . . ? C075 C178 C179 C174 177.0(5) . . . . ? C177 C178 C179 O5 -178.9(5) . . . . ? C075 C178 C179 O5 -0.2(8) . . . . ? C175 C176 C180 C181 -0.5(7) . . . . ? C177 C176 C180 C181 -178.7(5) . . . . ? C175 C176 C180 C183 -119.7(5) . . . . ? C177 C176 C180 C183 62.2(6) . . . . ? C175 C176 C180 C182 119.4(5) . . . . ? C177 C176 C180 C182 -58.8(6) . . . . ? O7 C104 N1 C105 3.0(11) . . . . ? N2 C104 N1 C105 179.6(6) . . . . ? C106 C105 N1 C104 11.2(11) . . . . ? C110 C105 N1 C104 -172.0(6) . . . . ? O7 C104 N2 C98 -17.3(10) . . . . ? N1 C104 N2 C98 166.1(6) . . . . ? C99 C98 N2 C104 -131.4(6) . . . . ? C97 C98 N2 C104 51.8(8) . . . . ? O10 C83 N3 C84 0.4(13) . . . . ? N4 C83 N3 C84 -176.9(7) . . . . ? C89 C84 N3 C83 171.6(7) . . . . ? C85 C84 N3 C83 -8.8(11) . . . . ? O10 C83 N4 C78 -2.5(14) . . . . ? N3 C83 N4 C78 174.8(7) . . . . ? C79 C78 N4 C83 -1.6(14) . . . . ? C77 C78 N4 C83 177.0(7) . . . . ? C150 C155 O1 C112 -80.4(6) . . . . ? C154 C155 O1 C112 106.9(5) . . . . ? C109 C112 O1 C155 178.7(4) . . . . ? C137 C142 O2 C147 98.0(6) . . . . ? C141 C142 O2 C147 -83.6(6) . . . . ? C148 C147 O2 C142 156.9(5) . . . . ? C128 C129 O3 C134 101.5(7) . . . . ? C124 C129 O3 C134 -79.6(7) . . . . ? C135 C134 O3 C129 171.9(5) . . . . ? C114 C113 O4 C111 -106.9(7) . . . . ? C118 C113 O4 C111 74.4(7) . . . . ? C107 C111 O4 C113 176.9(5) . . . . ? C174 C179 O5 C184 84.3(7) . . . . ? C178 C179 O5 C184 -98.5(7) . . . . ? C185 C184 O5 C179 121.5(8) . . . . ? C165 C166 O6 C171 -100.7(7) . . . . ? C161 C166 O6 C171 82.7(7) . . . . ? C172 C171 O6 C166 -156.8(8) . . . . ? C94 C95 O8 C100 89.4(7) . . . . ? C96 C95 O8 C100 -88.7(7) . . . . ? C101 C100 O8 C95 -168.3(8) . . . . ? C86 C87 O9 C90' 132.5(6) . . . . ? C88 C87 O9 C90' -50.9(7) . . . . ? C86 C87 O9 C90 69.8(7) . . . . ? C88 C87 O9 C90 -113.6(7) . . . . ? C91' C90' O9 C87 -99.1(8) . . . . ? C91' C90' O9 C90 10.4(9) . . . . ? C91 C90 O9 C87 91.5(10) . . . . ? C91 C90 O9 C90' -5.5(8) . . . . ? C6 C1 O11 C75 -100.9(6) . . . . ? C2 C1 O11 C75 84.1(7) . . . . ? C76 C75 O11 C1 -175.5(5) . . . . ? C16 C17 O12 C22 92.7(7) . . . . ? C12 C17 O12 C22 -91.8(6) . . . . ? C23 C22 O12 C17 -171.0(8) . . . . ? C25 C30 O13 C35 -97.0(9) . . . . ? C29 C30 O13 C35 87.0(11) . . . . ? C36 C35 O13 C30 -162.8(9) . . . . ? C38 C43 O14 C82 -73.7(12) . . . . ? C42 C43 O14 C82 116.8(12) . . . . ? C80 C82 O14 C43 -179.5(11) . . . . ? C53 C54 O15 C59 -100.3(10) . . . . ? C49 C54 O15 C59 87.1(10) . . . . ? C60 C59 O15 C54 -179.0(10) . . . . ? C73 C72 O16 C67 -154.9(9) . . . . ? C62 C67 O16 C72 -86.1(12) . . . . ? C66 C67 O16 C72 93.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 23.36 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.615 _refine_diff_density_min -0.663 _refine_diff_density_rms 0.069