# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Lyle Isaacs' _publ_contact_author_email LISAACS@UMD.EDU _publ_section_title ; Cucurbit[n]urils: From Mechanism to Structure and Function ; _publ_author_name 'Lyle Isaacs' # Attachment '1244cor.cif' data_1244 _database_code_depnum_ccdc_archive 'CCDC 697164' _audit_creation_method 'SHELXL-97 & ZCIF' _chemical_name_systematic ; CB10 diamine diiodide hydrate ; _chemical_name_common 'CB10 diamine diiodide hydrate' _chemical_formula_moiety '(C60 H60 N40 O20), (C17 H21 N7 O), (I)2, (H2 O)21.66' _chemical_formula_sum 'C77 H124.32 I2 N47 O42.66' _chemical_formula_weight 2644.96 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' I I -0.4742 1.8119 '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 16.840(3) _cell_length_b 18.260(4) _cell_length_c 37.925(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.072(4) _cell_angle_gamma 90.00 _cell_volume 11660(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 7054 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 20.7 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_method ? _exptl_crystal_F_000 5451 _exptl_absorpt_coefficient_mu 0.643 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.848 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'three-circle diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_standards_decay_% 0.05 _diffrn_reflns_number 69925 _diffrn_reflns_av_R_equivalents 0.0869 _diffrn_reflns_av_sigmaI/netI 0.0798 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 22.50 _reflns_number_total 15227 _reflns_number_gt 7756 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Platon (Spek, 1990)' _computing_publication_material SHELXL-97 _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. Diffraction data were truncated to 2thteta 55 deg. as reflection beyond this leemit were extreamly weak due to substantial disorder of large amonut of solvent. Structure contains significant amount of disordered solvent which was modelled by water molecules and iodine ions for which occupation factor wasrefined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.04P)^2^+86.5P], P=(max(Fo^2^,0)+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 15227 _refine_ls_number_parameters 1802 _refine_ls_number_restraints 532 _refine_ls_R_factor_all 0.1774 _refine_ls_R_factor_gt 0.0994 _refine_ls_wR_factor_ref 0.2650 _refine_ls_wR_factor_gt 0.2191 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _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 O1 O 0.1022(3) 0.7007(3) 0.09706(16) 0.0593(16) Uani 1 1 d . . . O2 O 0.3131(4) 0.8063(3) 0.06828(17) 0.0665(17) Uani 1 1 d . . . O3 O 0.0004(4) 0.6223(3) 0.17654(17) 0.0656(17) Uani 1 1 d . . . O4 O 0.5555(4) 0.7970(3) 0.36784(16) 0.0694(18) Uani 1 1 d . . . O5 O 0.3588(4) 0.7062(3) 0.40104(18) 0.0744(19) Uani 1 1 d . . . O6 O 0.6579(4) 0.9162(3) 0.17925(18) 0.0744(19) Uani 1 1 d . . . O7 O 0.6772(4) 0.8846(3) 0.28607(17) 0.078(2) Uani 1 1 d . . . O8 O 0.0026(4) 0.5933(3) 0.28599(17) 0.078(2) Uani 1 1 d . . . O9 O 0.1440(4) 0.6266(3) 0.36696(17) 0.0725(19) Uani 1 1 d . . . O10 O 0.5224(4) 0.8859(4) 0.0974(2) 0.094(2) Uani 1 1 d . . . O11 O 0.4753(4) 0.5139(3) 0.03923(17) 0.0675(17) Uani 1 1 d D . . O12 O 0.2732(4) 0.4085(3) 0.07639(17) 0.0670(17) Uani 1 1 d D . . O13 O 0.5070(4) 0.4019(4) 0.3856(2) 0.096(2) Uani 1 1 d . . . O14 O 0.1635(4) 0.3291(3) 0.15894(18) 0.078(2) Uani 1 1 d . . . O15 O 0.6871(4) 0.6004(4) 0.06162(19) 0.083(2) Uani 1 1 d . . . O16 O 0.8061(4) 0.6206(4) 0.1436(2) 0.091(2) Uani 1 1 d . . . O17 O 0.2978(4) 0.3266(4) 0.35077(19) 0.089(2) Uani 1 1 d D . . O18 O 0.1664(5) 0.2951(4) 0.2664(2) 0.097(2) Uani 1 1 d . . . O19 O 0.6837(5) 0.4904(4) 0.3452(2) 0.096(2) Uani 1 1 d D . . O20 O 0.7836(5) 0.5725(4) 0.2525(2) 0.108(3) Uani 1 1 d . . . N1 N 0.2950(4) 0.6953(3) 0.03964(18) 0.0509(18) Uani 1 1 d . . . N2 N -0.0028(4) 0.4842(4) 0.2558(2) 0.061(2) Uani 1 1 d . . . N3 N 0.1752(4) 0.6337(3) 0.05753(17) 0.0486(17) Uani 1 1 d . . . N4 N 0.3450(4) 0.5841(4) 0.4165(2) 0.060(2) Uani 1 1 d . . . N5 N 0.7697(4) 0.8184(4) 0.25555(19) 0.061(2) Uani 1 1 d . . . N6 N 0.6731(4) 0.7356(4) 0.36023(19) 0.0587(19) Uani 1 1 d . . . N7 N 0.5847(4) 0.6880(4) 0.39602(19) 0.0572(19) Uani 1 1 d . . . N8 N 0.0790(4) 0.5777(3) 0.08650(18) 0.0515(18) Uani 1 1 d . . . N9 N 0.0121(4) 0.5279(4) 0.1369(2) 0.0538(18) Uani 1 1 d . . . N10 N 0.2169(4) 0.5388(4) 0.39752(19) 0.0569(19) Uani 1 1 d . . . N11 N 0.4651(4) 0.6347(4) 0.4191(2) 0.060(2) Uani 1 1 d . . . N12 N -0.0071(4) 0.5003(4) 0.19298(19) 0.0558(19) Uani 1 1 d . . . N13 N 0.1140(4) 0.5038(4) 0.36434(19) 0.0562(19) Uani 1 1 d . . . N14 N 0.4123(4) 0.7515(4) 0.03647(19) 0.0551(19) Uani 1 1 d . . . N15 N 0.7661(5) 0.8442(4) 0.1933(2) 0.063(2) Uani 1 1 d . . . N16 N 0.0317(4) 0.4835(4) 0.3128(2) 0.061(2) Uani 1 1 d . . . N17 N 0.5401(4) 0.8048(4) 0.0512(2) 0.064(2) Uani 1 1 d . . . N18 N 0.7395(4) 0.7829(4) 0.30966(19) 0.062(2) Uani 1 1 d . . . N19 N 0.6440(5) 0.8369(4) 0.0843(2) 0.061(2) Uani 1 1 d . . . N20 N 0.7247(4) 0.8498(4) 0.1375(2) 0.0584(19) Uani 1 1 d . . . N21 N 0.2421(4) 0.5174(3) 0.04860(19) 0.0540(18) Uani 1 1 d . . . N22 N 0.4042(5) 0.4624(4) 0.4122(2) 0.068(2) Uani 1 1 d . . . N23 N 0.3603(4) 0.5793(3) 0.02878(18) 0.0531(18) Uani 1 1 d . . . N24 N 0.1491(4) 0.4619(4) 0.08002(19) 0.0554(19) Uani 1 1 d . . . N25 N 0.2784(4) 0.4191(4) 0.3904(2) 0.062(2) Uani 1 1 d . . . N26 N 0.0554(5) 0.3826(4) 0.1853(2) 0.061(2) Uani 1 1 d . . . N27 N 0.0827(4) 0.4119(4) 0.13024(19) 0.0534(18) Uani 1 1 d . . . N28 N 0.8133(4) 0.7220(4) 0.1797(2) 0.062(2) Uani 1 1 d . . . N29 N 0.0961(5) 0.3647(4) 0.3047(2) 0.072(2) Uani 1 1 d . . . N30 N 0.6049(4) 0.6893(4) 0.03802(19) 0.0578(19) Uani 1 1 d . . . N31 N 0.7103(5) 0.7237(4) 0.0696(2) 0.064(2) Uani 1 1 d . . . N32 N 0.1775(5) 0.3855(4) 0.3560(2) 0.067(2) Uani 1 1 d . . . N33 N 0.4765(4) 0.6359(4) 0.02300(19) 0.0571(19) Uani 1 1 d . . . N34 N 0.7210(5) 0.6126(4) 0.3488(2) 0.069(2) Uani 1 1 d . . . N35 N 0.5232(4) 0.5141(4) 0.4121(2) 0.070(2) Uani 1 1 d . . . N36 N 0.7944(5) 0.7371(4) 0.1223(2) 0.063(2) Uani 1 1 d . . . N37 N 0.0585(5) 0.3645(4) 0.2487(2) 0.071(2) Uani 1 1 d . . . N38 N 0.8114(5) 0.6931(5) 0.2424(2) 0.075(2) Uani 1 1 d . . . N39 N 0.6430(5) 0.5671(4) 0.3901(2) 0.069(2) Uani 1 1 d . . . N40 N 0.7831(5) 0.6580(5) 0.2969(2) 0.074(2) Uani 1 1 d . . . C1 C 0.1069(5) 0.5218(5) 0.0632(2) 0.055(2) Uani 1 1 d . . . H1 H 0.0636 0.5036 0.0475 0.066 Uiso 1 1 calc R . . C2 C 0.6543(5) 0.6411(5) 0.4010(2) 0.058(2) Uani 1 1 d . . . H2 H 0.6760 0.6442 0.4254 0.069 Uiso 1 1 calc R . . C3 C 0.2120(5) 0.4603(5) 0.4041(2) 0.057(2) Uani 1 1 d . . . H3 H 0.2028 0.4493 0.4292 0.069 Uiso 1 1 calc R . . C4 C 0.1721(5) 0.5609(4) 0.0420(2) 0.052(2) Uani 1 1 d . . . H4 H 0.1582 0.5629 0.0165 0.062 Uiso 1 1 calc R . . C5 C 0.4195(5) 0.6905(5) 0.0124(2) 0.056(2) Uani 1 1 d . . . H5 H 0.4286 0.7075 -0.0119 0.067 Uiso 1 1 calc R . . C6 C 0.8000(5) 0.8108(5) 0.1355(2) 0.059(2) Uani 1 1 d . . . H6 H 0.8403 0.8396 0.1228 0.071 Uiso 1 1 calc R . . C7 C -0.0031(6) 0.4066(5) 0.2653(2) 0.065(3) Uani 1 1 d . . . H7 H -0.0561 0.3843 0.2615 0.078 Uiso 1 1 calc R . . C8 C 0.8232(6) 0.7997(5) 0.1744(2) 0.064(3) Uani 1 1 d . . . H8 H 0.8785 0.8155 0.1795 0.076 Uiso 1 1 calc R . . C9 C 0.1413(6) 0.4371(5) 0.3804(2) 0.060(2) Uani 1 1 d . . . H9 H 0.0990 0.4135 0.3942 0.073 Uiso 1 1 calc R . . C10 C 0.6052(5) 0.7681(5) 0.0348(2) 0.059(2) Uani 1 1 d . . . H10 H 0.6104 0.7834 0.0099 0.071 Uiso 1 1 calc R . . C11 C 0.3942(5) 0.5282(5) 0.4331(3) 0.064(3) Uani 1 1 d . . . H11 H 0.3759 0.5166 0.4571 0.076 Uiso 1 1 calc R . . C12 C -0.0089(5) 0.4299(4) 0.1756(2) 0.054(2) Uani 1 1 d . . . H12 H -0.0609 0.4054 0.1782 0.064 Uiso 1 1 calc R . . C13 C 0.4778(5) 0.5627(5) 0.4340(3) 0.063(3) Uani 1 1 d . . . H13 H 0.5000 0.5653 0.4583 0.076 Uiso 1 1 calc R . . C14 C 0.0075(5) 0.4484(4) 0.1366(2) 0.054(2) Uani 1 1 d . . . H14 H -0.0354 0.4305 0.1206 0.065 Uiso 1 1 calc R . . C15 C 0.0226(6) 0.4065(5) 0.3048(2) 0.067(3) Uani 1 1 d . . . H15 H -0.0179 0.3832 0.3197 0.080 Uiso 1 1 calc R . . C16 C 0.3387(5) 0.6511(4) 0.0153(2) 0.051(2) Uani 1 1 d . . . H16 H 0.3111 0.6476 -0.0079 0.062 Uiso 1 1 calc R . . C17 C 0.6785(5) 0.7926(5) 0.0575(2) 0.059(2) Uani 1 1 d . . . H17 H 0.7172 0.8203 0.0434 0.071 Uiso 1 1 calc R . . C18 C 0.7133(5) 0.6713(5) 0.3740(2) 0.061(2) Uani 1 1 d . . . H18 H 0.7650 0.6839 0.3853 0.073 Uiso 1 1 calc R . . C19 C 0.8044(6) 0.7336(6) 0.3003(3) 0.070(3) Uani 1 1 d . . . H19 H 0.8505 0.7398 0.3166 0.084 Uiso 1 1 calc R . . C20 C 0.8247(6) 0.7582(6) 0.2627(3) 0.070(3) Uani 1 1 d . . . H20 H 0.8806 0.7746 0.2614 0.083 Uiso 1 1 calc R . . C21 C 0.1175(5) 0.6428(5) 0.0819(2) 0.049(2) Uani 1 1 d . . . C22 C 0.0019(5) 0.5566(5) 0.1696(3) 0.055(2) Uani 1 1 d . . . C23 C 0.6000(5) 0.7457(5) 0.3744(2) 0.055(2) Uani 1 1 d . . . C24 C 0.1569(6) 0.5626(5) 0.3756(2) 0.061(2) Uani 1 1 d . . . C25 C 0.3376(6) 0.7565(5) 0.0501(2) 0.054(2) Uani 1 1 d . . . C26 C 0.5224(5) 0.6930(5) 0.4218(2) 0.063(3) Uani 1 1 d . . . H26A H 0.5467 0.6922 0.4455 0.076 Uiso 1 1 calc R . . H26B H 0.4949 0.7399 0.4189 0.076 Uiso 1 1 calc R . . C27 C 0.0056(5) 0.5714(5) 0.1052(2) 0.058(2) Uani 1 1 d . . . H27A H -0.0347 0.5495 0.0895 0.070 Uiso 1 1 calc R . . H27B H -0.0127 0.6206 0.1115 0.070 Uiso 1 1 calc R . . C28 C 0.7171(6) 0.7956(5) 0.3456(2) 0.064(3) Uani 1 1 d . . . H28A H 0.7651 0.8038 0.3601 0.076 Uiso 1 1 calc R . . H28B H 0.6847 0.8401 0.3466 0.076 Uiso 1 1 calc R . . C29 C -0.0458(5) 0.5130(5) 0.2258(2) 0.060(2) Uani 1 1 d . . . H29A H -0.0987 0.4907 0.2247 0.072 Uiso 1 1 calc R . . H29B H -0.0528 0.5659 0.2289 0.072 Uiso 1 1 calc R . . C30 C 0.3872(6) 0.6471(5) 0.4111(3) 0.063(3) Uani 1 1 d . . . C31 C 0.4635(5) 0.8146(5) 0.0344(3) 0.062(2) Uani 1 1 d . . . H31A H 0.4712 0.8267 0.0095 0.074 Uiso 1 1 calc R . . H31B H 0.4370 0.8564 0.0454 0.074 Uiso 1 1 calc R . . C32 C 0.7113(6) 0.8748(5) 0.1709(3) 0.063(3) Uani 1 1 d . . . C33 C 0.2090(5) 0.6964(5) 0.0396(2) 0.057(2) Uani 1 1 d . . . H33A H 0.1891 0.6973 0.0152 0.069 Uiso 1 1 calc R . . H33B H 0.1911 0.7414 0.0511 0.069 Uiso 1 1 calc R . . C34 C 0.0100(5) 0.5264(5) 0.2847(3) 0.060(2) Uani 1 1 d . . . C35 C 0.2596(5) 0.5864(5) 0.4208(3) 0.067(3) Uani 1 1 d . . . H35A H 0.2476 0.5730 0.4452 0.080 Uiso 1 1 calc R . . H35B H 0.2410 0.6367 0.4170 0.080 Uiso 1 1 calc R . . C36 C 0.5647(6) 0.8466(5) 0.0793(3) 0.067(3) Uani 1 1 d . . . C37 C 0.0361(5) 0.5104(5) 0.3487(2) 0.063(3) Uani 1 1 d . . . H37A H 0.0202 0.5620 0.3488 0.076 Uiso 1 1 calc R . . H37B H -0.0016 0.4831 0.3630 0.076 Uiso 1 1 calc R . . C38 C 0.7237(6) 0.8340(5) 0.2839(2) 0.059(2) Uani 1 1 d . . . C39 C 0.6906(5) 0.8856(5) 0.1074(3) 0.064(3) Uani 1 1 d . . . H39A H 0.7333 0.9076 0.0937 0.077 Uiso 1 1 calc R . . H39B H 0.6563 0.9254 0.1154 0.077 Uiso 1 1 calc R . . C40 C 0.7816(6) 0.8723(5) 0.2282(2) 0.075(3) Uani 1 1 d . . . H40A H 0.7465 0.9142 0.2323 0.090 Uiso 1 1 calc R . . H40B H 0.8365 0.8900 0.2297 0.090 Uiso 1 1 calc R . . C41 C 0.1097(5) 0.3989(4) 0.0953(2) 0.058(2) Uani 1 1 d . . . H41A H 0.0641 0.3855 0.0802 0.070 Uiso 1 1 calc R . . H41B H 0.1465 0.3574 0.0957 0.070 Uiso 1 1 calc R . . C42 C 0.4404(6) 0.5700(5) 0.0313(2) 0.055(2) Uani 1 1 d . . . C43 C 0.6687(6) 0.6648(5) 0.0570(3) 0.064(3) Uani 1 1 d . . . C44 C 0.2259(6) 0.4574(5) 0.0694(2) 0.058(2) Uani 1 1 d . . . C45 C 0.3080(5) 0.5166(4) 0.0246(2) 0.058(2) Uani 1 1 d . . . H45A H 0.2871 0.5156 0.0003 0.069 Uiso 1 1 calc R . . H45B H 0.3389 0.4718 0.0285 0.069 Uiso 1 1 calc R . . C46 C 0.1053(6) 0.3701(5) 0.1585(3) 0.057(2) Uani 1 1 d . . . C47 C 0.8516(7) 0.6839(6) 0.2092(3) 0.087(3) Uani 1 1 d . . . H47A H 0.8542 0.6316 0.2036 0.104 Uiso 1 1 calc R . . H47B H 0.9062 0.7019 0.2119 0.104 Uiso 1 1 calc R . . C48 C 0.4813(6) 0.4544(6) 0.4014(3) 0.070(3) Uani 1 1 d . . . C49 C 0.2554(7) 0.3718(5) 0.3645(3) 0.067(3) Uani 1 1 d . . . C50 C 0.5596(5) 0.6417(5) 0.0148(2) 0.064(3) Uani 1 1 d . . . H50A H 0.5832 0.5927 0.0158 0.077 Uiso 1 1 calc R . . H50B H 0.5642 0.6598 -0.0094 0.077 Uiso 1 1 calc R . . C51 C 0.1134(7) 0.3379(5) 0.2728(3) 0.074(3) Uani 1 1 d . . . C52 C 0.7878(6) 0.6070(5) 0.3258(3) 0.078(3) Uani 1 1 d . . . H52A H 0.7905 0.5571 0.3164 0.093 Uiso 1 1 calc R . . H52B H 0.8368 0.6162 0.3395 0.093 Uiso 1 1 calc R . . C53 C 0.7900(6) 0.7186(5) 0.0852(3) 0.070(3) Uani 1 1 d . . . H53A H 0.8096 0.6685 0.0822 0.084 Uiso 1 1 calc R . . H53B H 0.8253 0.7514 0.0724 0.084 Uiso 1 1 calc R . . C54 C 0.3473(5) 0.4032(5) 0.4119(3) 0.067(3) Uani 1 1 d . . . H54A H 0.3728 0.3588 0.4030 0.081 Uiso 1 1 calc R . . H54B H 0.3307 0.3935 0.4361 0.081 Uiso 1 1 calc R . . C55 C 0.6093(5) 0.5125(5) 0.4128(3) 0.079(3) Uani 1 1 d . . . H55A H 0.6285 0.5206 0.4370 0.094 Uiso 1 1 calc R . . H55B H 0.6273 0.4640 0.4054 0.094 Uiso 1 1 calc R . . C56 C 0.6816(6) 0.5502(6) 0.3598(3) 0.075(3) Uani 1 1 d . . . C57 C 0.0478(7) 0.3306(5) 0.2143(2) 0.073(3) Uani 1 1 d . . . H57A H -0.0049 0.3079 0.2129 0.087 Uiso 1 1 calc R . . H57B H 0.0874 0.2917 0.2117 0.087 Uiso 1 1 calc R . . C58 C 0.8048(5) 0.6874(6) 0.1480(3) 0.067(3) Uani 1 1 d . . . C59 C 0.7924(7) 0.6344(7) 0.2630(3) 0.084(3) Uani 1 1 d . . . C60 C 0.1315(7) 0.3336(5) 0.3362(3) 0.086(3) Uani 1 1 d . . . H60A H 0.0894 0.3143 0.3511 0.103 Uiso 1 1 calc R . . H60B H 0.1657 0.2925 0.3296 0.103 Uiso 1 1 calc R . . O1A O 0.0049(6) 0.8029(6) 0.2377(3) 0.165(4) Uani 1 1 d DU . . N1A N 0.1809(7) 0.6527(6) 0.2292(3) 0.142(4) Uani 1 1 d DU B . N2A N 0.0912(6) 0.7431(6) 0.2027(4) 0.143(4) Uani 1 1 d DU . . N3A N 0.0874(7) 0.7190(6) 0.2638(4) 0.172(5) Uani 1 1 d DU B . H3A H 0.0676 0.7272 0.2844 0.207 Uiso 1 1 calc R . . C1A C 0.0617(8) 0.7536(7) 0.2362(5) 0.147(5) Uani 1 1 d DU . . C2A C 0.1526(8) 0.6898(7) 0.2015(4) 0.121(4) Uani 1 1 d DU . . C3A C 0.1469(8) 0.6689(7) 0.2593(4) 0.148(5) Uani 1 1 d DU . . N1B N 0.1816(7) 0.6778(6) 0.1693(3) 0.121(4) Uani 1 1 d D . . H1B H 0.1618 0.7051 0.1525 0.145 Uiso 1 1 calc R . . C1B C 0.2383(8) 0.6283(7) 0.1592(4) 0.100(4) Uani 1 1 d D A . C2B C 0.2919(8) 0.6515(7) 0.1342(3) 0.109(4) Uani 1 1 d D . . H2B H 0.2885 0.6989 0.1246 0.131 Uiso 1 1 calc R . . C3B C 0.3525(9) 0.6018(8) 0.1234(4) 0.139(6) Uani 1 1 d D A . H3B H 0.3922 0.6158 0.1077 0.167 Uiso 1 1 calc R . . C4B C 0.3493(9) 0.5266(8) 0.1386(4) 0.134(6) Uani 1 1 d D . . C5B C 0.2907(10) 0.5073(9) 0.1628(5) 0.152(6) Uani 1 1 d D A . H5B H 0.2910 0.4593 0.1718 0.183 Uiso 1 1 calc R . . C6B C 0.2327(9) 0.5549(7) 0.1741(4) 0.143(6) Uani 1 1 d D . . H6B H 0.1931 0.5412 0.1899 0.172 Uiso 1 1 calc R A . C7B C 0.4204(10) 0.4868(8) 0.1264(5) 0.186(8) Uani 0.75(2) 1 d PD A 1 H7B1 H 0.4656 0.4960 0.1425 0.223 Uiso 0.75(2) 1 calc PR A 1 H7B2 H 0.4346 0.5034 0.1028 0.223 Uiso 0.75(2) 1 calc PR A 1 N2B N 0.3997(10) 0.4028(8) 0.1258(6) 0.165(8) Uani 0.75(2) 1 d PDU A 1 H2B1 H 0.3969 0.3860 0.1481 0.248 Uiso 0.75(2) 1 calc PR A 1 H2B2 H 0.4377 0.3782 0.1143 0.248 Uiso 0.75(2) 1 calc PR A 1 H2B3 H 0.3526 0.3961 0.1146 0.248 Uiso 0.75(2) 1 calc PRD A 1 C7E C 0.4204(10) 0.4868(8) 0.1264(5) 0.186(8) Uani 0.25(2) 1 d PD A 2 H7E1 H 0.4441 0.4680 0.1484 0.223 Uiso 0.25(2) 1 calc PR A 2 H7E2 H 0.4558 0.5264 0.1191 0.223 Uiso 0.25(2) 1 calc PR A 2 N2E N 0.438(2) 0.424(2) 0.0990(10) 0.165(8) Uani 0.25(2) 1 d PD A 2 H2E1 H 0.3920 0.4062 0.0903 0.248 Uiso 0.25(2) 1 calc PRD A 2 H2E2 H 0.4655 0.3879 0.1099 0.248 Uiso 0.25(2) 1 calc PR A 2 H2E3 H 0.4669 0.4423 0.0813 0.248 Uiso 0.25(2) 1 calc PRD A 2 N1C N 0.1641(13) 0.6216(11) 0.2878(5) 0.145(6) Uani 0.451(7) 1 d PDU B 1 H1C H 0.1405 0.6301 0.3076 0.174 Uiso 0.451(7) 1 calc PR B 1 C1C C 0.2153(12) 0.5632(10) 0.2867(5) 0.155(7) Uani 0.451(7) 1 d PDU B 1 C2C C 0.2012(13) 0.5102(11) 0.2611(6) 0.170(7) Uani 0.451(7) 1 d PDU B 1 H2C H 0.1581 0.5143 0.2451 0.204 Uiso 0.451(7) 1 calc PR B 1 C3C C 0.2545(13) 0.4491(11) 0.2597(6) 0.189(8) Uani 0.451(7) 1 d PDU B 1 H3C H 0.2480 0.4115 0.2430 0.227 Uiso 0.451(7) 1 calc PR B 1 C4C C 0.3207(13) 0.4485(11) 0.2864(6) 0.198(7) Uani 0.451(7) 1 d PDU B 1 C5C C 0.3300(14) 0.5046(13) 0.3114(6) 0.188(8) Uani 0.451(7) 1 d PDU B 1 H5C H 0.3726 0.5017 0.3277 0.225 Uiso 0.451(7) 1 calc PR B 1 C6C C 0.2796(13) 0.5640(13) 0.3131(5) 0.172(7) Uani 0.451(7) 1 d PDU B 1 H6C H 0.2860 0.6017 0.3298 0.206 Uiso 0.451(7) 1 calc PR B 1 C7C C 0.3669(13) 0.3812(12) 0.2801(8) 0.209(8) Uani 0.451(7) 1 d PDU B 1 H7C1 H 0.4059 0.3734 0.2993 0.251 Uiso 0.451(7) 1 calc PR B 1 H7C2 H 0.3951 0.3846 0.2578 0.251 Uiso 0.451(7) 1 calc PR B 1 N2C N 0.3050(14) 0.3161(12) 0.2787(8) 0.205(8) Uani 0.451(7) 1 d PDU B 1 H2C1 H 0.2619 0.3284 0.2911 0.307 Uiso 0.451(7) 1 calc PRD B 1 H2C2 H 0.3274 0.2756 0.2881 0.307 Uiso 0.451(7) 1 calc PR B 1 H2C3 H 0.2905 0.3073 0.2561 0.307 Uiso 0.451(7) 1 calc PR B 1 N1D N 0.1915(10) 0.6520(11) 0.2906(4) 0.145(6) Uani 0.549(7) 1 d PD B 2 H1D H 0.1762 0.6752 0.3093 0.174 Uiso 0.549(7) 1 calc PR B 2 C1D C 0.2544(10) 0.6053(11) 0.2962(4) 0.155(7) Uani 0.549(7) 1 d PD B 2 C2D C 0.2499(12) 0.5360(11) 0.2813(5) 0.170(7) Uani 0.549(7) 1 d PD B 2 H2D H 0.2052 0.5218 0.2677 0.204 Uiso 0.549(7) 1 calc PR B 2 C3D C 0.3151(13) 0.4867(12) 0.2870(6) 0.189(8) Uani 0.549(7) 1 d PD B 2 H3D H 0.3149 0.4391 0.2775 0.227 Uiso 0.549(7) 1 calc PR B 2 C4D C 0.3834(11) 0.5147(12) 0.3087(5) 0.198(7) Uani 0.549(7) 1 d PD B 2 C5D C 0.3821(12) 0.5857(12) 0.3228(5) 0.188(8) Uani 0.549(7) 1 d PD B 2 H5D H 0.4259 0.6011 0.3366 0.225 Uiso 0.549(7) 1 calc PR B 2 C6D C 0.3201(12) 0.6342(12) 0.3177(5) 0.172(7) Uani 0.549(7) 1 d PD B 2 H6D H 0.3201 0.6817 0.3271 0.206 Uiso 0.549(7) 1 calc PR B 2 C7D C 0.4427(13) 0.4551(12) 0.3110(7) 0.209(8) Uani 0.549(7) 1 d PD B 2 H7D1 H 0.4292 0.4164 0.2940 0.251 Uiso 0.549(7) 1 calc PR B 2 H7D2 H 0.4432 0.4337 0.3347 0.251 Uiso 0.549(7) 1 calc PR B 2 N2D N 0.5269(12) 0.4882(13) 0.3027(7) 0.205(8) Uani 0.549(7) 1 d PD B 2 H2D1 H 0.5550 0.4555 0.2902 0.307 Uiso 0.549(7) 1 calc PR B 2 H2D2 H 0.5530 0.4983 0.3230 0.307 Uiso 0.549(7) 1 calc PRD B 2 H2D3 H 0.5208 0.5296 0.2900 0.307 Uiso 0.549(7) 1 calc PR B 2 I1 I 0.2288(5) 0.2733(5) 0.0115(2) 0.180(5) Uani 0.176(4) 1 d PU . . I2 I 0.0389(7) 0.6357(7) 0.9810(4) 0.129(7) Uani 0.099(5) 1 d PU . . I3 I 0.0137(12) 0.7972(13) 0.0272(6) 0.241(13) Uani 0.121(6) 1 d PU . . I4 I 0.4436(11) 0.1651(18) 0.0529(5) 0.200(11) Uani 0.099(7) 1 d PU . . I5 I 0.6015(7) 0.3884(7) 0.1809(4) 0.210(8) Uani 0.133(4) 1 d PU . . I6 I 0.4401(9) 0.0319(9) 0.0457(4) 0.336(12) Uani 0.176(5) 1 d PU . . I7 I 0.4038(10) 0.0382(7) 0.9854(5) 0.209(10) Uani 0.112(4) 1 d PU . . I8 I 0.8565(11) 0.8743(7) 0.0149(4) 0.139(6) Uani 0.117(4) 1 d PU . . I9 I 0.1534(4) 0.8857(3) 0.99635(13) 0.167(3) Uani 0.219(3) 1 d PU . . I10 I 0.5708(4) 0.1861(5) 0.1111(2) 0.163(5) Uani 0.160(3) 1 d PU . . I11 I 0.6447(8) 0.0744(6) 0.0779(3) 0.237(7) Uani 0.166(4) 1 d PU . . I12 I 0.7128(16) 0.9683(14) 0.0192(6) 0.193(11) Uani 0.092(5) 1 d PU . . I13 I 0.8472(8) 0.5227(8) 0.0470(3) 0.268(9) Uani 0.165(5) 1 d PU . . I14 I 0.8613(6) 0.6114(6) -0.0002(3) 0.208(6) Uani 0.165(4) 1 d PU . . O1W O 0.0043(4) 0.7748(4) 0.1482(2) 0.109(3) Uani 1 1 d U . . O2W O 0.6997(6) 0.1985(5) 0.0308(2) 0.137(3) Uani 1 1 d U . . O3W O 0.6068(6) 0.4322(5) 0.0543(2) 0.143(4) Uani 1 1 d U . . O4W O 0.3040(5) 0.2698(5) 0.1277(3) 0.144(4) Uani 1 1 d U . . O5W O 0.2137(8) 0.6929(6) 0.9359(3) 0.174(5) Uani 1 1 d U . . O6W O 0.8060(8) 0.4789(5) 0.1473(3) 0.175(4) Uani 1 1 d U . . O7W O 0.3392(12) 0.2663(11) 0.0556(5) 0.090(8) Uani 0.52(4) 1 d PU . . O8W O 0.7452(11) 0.4387(8) 0.0877(5) 0.228(7) Uani 0.835(5) 1 d PU . . O9W O 0.6052(13) 0.5797(12) 0.1306(5) 0.162(8) Uani 0.50 1 d PU . . O10W O 0.6617(13) 0.5355(14) 0.2057(6) 0.177(9) Uani 0.50 1 d PU . . O11W O 0.4214(16) 0.6730(13) 0.3275(6) 0.169(10) Uani 0.451(7) 1 d PU B 1 O12W O 0.0875(6) 0.6141(5) 0.9545(3) 0.104(3) Uani 0.901(5) 1 d PU . . O13W O 0.0008(10) 0.6609(9) 1.0128(5) 0.205(7) Uani 0.879(6) 1 d PU . . O14W O 0.0135(17) 0.883(2) 0.0206(6) 0.206(18) Uani 0.52(4) 1 d PU . . O15W O -0.030(2) 0.760(2) 0.0593(14) 0.23(3) Uani 0.40(4) 1 d PU . . O16W O 0.5619(13) 0.3090(17) 0.1072(7) 0.174(13) Uani 0.53(4) 1 d PU . . O17W O 0.5203(19) 0.3334(14) 0.0812(9) 0.166(16) Uani 0.47(4) 1 d PU . . O18W O 0.2761(15) 0.284(2) 0.2102(7) 0.147(16) Uani 0.43(4) 1 d PU . . O19W O 0.2915(18) 0.350(3) 0.2190(10) 0.243(17) Uani 0.57(4) 1 d PU . . O20W O 0.308(3) 0.266(2) 0.0693(11) 0.209(18) Uani 0.48(4) 1 d PU . . O21W O 0.428(3) 0.221(3) 0.0599(10) 0.23(2) Uani 0.48(4) 1 d PU . . O22W O 0.5326(11) 0.4439(11) 0.2252(5) 0.138(11) Uani 0.50(2) 1 d PU . . O23W O 0.420(3) 0.400(4) 0.2069(14) 0.29(3) Uani 0.46(6) 1 d PU . . O24W O 0.3819(11) 0.6371(10) 0.2259(5) 0.227(10) Uani 0.778(19) 1 d PU . . O25W O 0.471(3) 0.538(3) 0.2196(11) 0.14(2) Uani 0.222(19) 1 d PU . . O26W O 0.498(2) 0.224(2) 0.1750(6) 0.140(13) Uani 0.55(6) 1 d PU . . O27W O 0.449(3) 0.259(2) 0.1681(10) 0.149(16) Uani 0.45(6) 1 d PU . . O28W O 0.423(2) 0.337(3) 0.1893(12) 0.19(3) Uani 0.37(5) 1 d PU . . O29W O 0.771(2) 0.9615(16) 0.0166(7) 0.245(13) Uani 0.781(3) 1 d PU . . O30W O 0.8549(14) 0.8447(14) -0.0028(6) 0.193(11) Uani 0.824(4) 1 d PU . . O31W O 0.5569(18) 0.7097(17) 0.1458(8) 0.239(13) Uani 0.50 1 d PU . . O32W O 0.497(2) 0.706(2) 0.1793(12) 0.144(14) Uani 0.25 1 d PU . . O33W O 0.555(2) 0.7243(17) 0.2190(9) 0.210(13) Uani 0.50 1 d PU . . O34W O 0.601(3) 0.730(3) 0.2291(14) 0.181(7) Uani 0.318(16) 1 d PU . . O35W O 0.5664(9) 0.6585(9) 0.2911(5) 0.181(7) Uani 0.682(16) 1 d PU . . 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 O1 0.064(4) 0.045(4) 0.070(4) -0.003(3) 0.008(3) 0.005(3) O2 0.076(4) 0.044(4) 0.080(5) -0.015(3) 0.005(4) 0.005(3) O3 0.074(4) 0.039(4) 0.084(5) -0.002(3) 0.007(3) 0.010(3) O4 0.080(5) 0.054(4) 0.074(4) -0.001(3) 0.009(4) 0.015(4) O5 0.073(5) 0.052(4) 0.099(5) 0.002(4) 0.006(4) 0.007(3) O6 0.083(5) 0.047(4) 0.094(5) -0.008(4) 0.022(4) 0.002(4) O7 0.102(5) 0.054(4) 0.080(5) 0.001(4) 0.028(4) 0.027(4) O8 0.121(6) 0.041(4) 0.071(5) 0.006(3) -0.012(4) 0.007(4) O9 0.083(5) 0.045(4) 0.090(5) 0.009(4) 0.010(4) 0.016(3) O10 0.070(5) 0.082(5) 0.129(6) -0.057(5) 0.010(4) 0.000(4) O11 0.073(4) 0.048(4) 0.081(5) -0.005(3) 0.009(4) 0.010(3) O12 0.069(4) 0.041(4) 0.091(5) -0.001(3) 0.009(4) 0.011(3) O13 0.084(5) 0.060(5) 0.144(7) -0.025(5) 0.015(5) 0.019(4) O14 0.087(5) 0.056(4) 0.093(5) -0.005(4) -0.003(4) 0.024(4) O15 0.095(5) 0.051(4) 0.102(6) -0.016(4) -0.007(4) 0.009(4) O16 0.115(6) 0.056(5) 0.102(6) -0.012(4) 0.010(5) 0.017(4) O17 0.107(6) 0.060(4) 0.100(6) -0.005(4) -0.001(5) 0.035(4) O18 0.120(6) 0.072(5) 0.097(6) -0.007(4) -0.018(5) 0.044(5) O19 0.114(6) 0.056(5) 0.118(6) -0.016(4) 0.014(5) 0.028(4) O20 0.166(8) 0.061(5) 0.099(6) 0.001(4) 0.037(6) 0.048(5) N1 0.061(5) 0.036(4) 0.056(5) -0.008(3) 0.010(4) -0.003(4) N2 0.083(6) 0.035(4) 0.064(5) 0.002(4) -0.013(4) 0.005(4) N3 0.057(4) 0.037(4) 0.052(4) 0.000(3) 0.010(4) 0.000(3) N4 0.060(5) 0.041(4) 0.080(6) -0.003(4) 0.009(4) 0.003(4) N5 0.074(5) 0.049(5) 0.061(5) -0.004(4) 0.017(4) 0.005(4) N6 0.060(5) 0.048(5) 0.068(5) 0.002(4) 0.015(4) 0.005(4) N7 0.059(5) 0.046(4) 0.067(5) 0.006(4) 0.016(4) 0.006(4) N8 0.057(5) 0.037(4) 0.061(5) 0.002(4) 0.006(4) 0.000(3) N9 0.058(5) 0.042(4) 0.062(5) 0.008(4) 0.010(4) 0.000(3) N10 0.060(5) 0.048(5) 0.063(5) 0.000(4) -0.001(4) 0.005(4) N11 0.054(5) 0.047(5) 0.079(6) 0.003(4) 0.012(4) 0.003(4) N12 0.070(5) 0.040(4) 0.058(5) 0.003(4) 0.004(4) 0.003(4) N13 0.066(5) 0.042(4) 0.061(5) 0.001(4) -0.003(4) 0.010(4) N14 0.061(5) 0.041(4) 0.063(5) -0.010(4) 0.003(4) -0.003(4) N15 0.081(6) 0.048(5) 0.060(5) -0.001(4) 0.019(5) 0.001(4) N16 0.080(5) 0.041(4) 0.063(5) 0.005(4) -0.001(4) 0.007(4) N17 0.059(5) 0.050(5) 0.084(6) -0.019(4) 0.007(4) -0.001(4) N18 0.068(5) 0.061(5) 0.058(5) 0.003(4) 0.010(4) 0.011(4) N19 0.066(5) 0.049(5) 0.068(5) -0.011(4) 0.008(4) -0.006(4) N20 0.069(5) 0.045(4) 0.062(5) -0.014(4) 0.007(4) -0.003(4) N21 0.057(5) 0.038(4) 0.067(5) -0.005(4) 0.010(4) 0.003(4) N22 0.067(6) 0.039(4) 0.097(6) -0.004(4) 0.005(5) 0.008(4) N23 0.061(5) 0.038(4) 0.061(5) -0.004(3) 0.009(4) 0.001(4) N24 0.054(5) 0.041(4) 0.071(5) -0.002(4) 0.012(4) 0.001(4) N25 0.064(5) 0.048(5) 0.073(5) 0.009(4) 0.004(4) 0.009(4) N26 0.079(5) 0.040(4) 0.066(5) 0.001(4) 0.006(4) 0.008(4) N27 0.060(5) 0.039(4) 0.062(5) 0.000(4) 0.004(4) 0.003(4) N28 0.075(5) 0.047(5) 0.066(5) 0.003(4) 0.011(4) 0.018(4) N29 0.098(7) 0.052(5) 0.067(6) 0.003(4) -0.016(5) 0.019(5) N30 0.061(5) 0.047(5) 0.066(5) -0.009(4) 0.006(4) 0.003(4) N31 0.071(5) 0.051(5) 0.070(5) -0.013(4) 0.003(4) 0.004(4) N32 0.085(6) 0.043(5) 0.072(6) 0.004(4) -0.014(5) 0.012(4) N33 0.056(5) 0.050(5) 0.067(5) -0.010(4) 0.015(4) 0.000(4) N34 0.077(6) 0.061(5) 0.071(6) -0.005(4) 0.016(5) 0.023(5) N35 0.057(5) 0.041(5) 0.113(7) -0.008(4) 0.014(5) 0.006(4) N36 0.078(6) 0.044(5) 0.068(6) -0.006(4) 0.004(4) 0.005(4) N37 0.095(6) 0.051(5) 0.067(6) -0.002(4) -0.006(5) 0.015(5) N38 0.092(6) 0.061(5) 0.072(6) -0.006(5) 0.016(5) 0.032(5) N39 0.065(5) 0.047(5) 0.095(6) -0.005(5) 0.013(5) 0.007(4) N40 0.095(6) 0.059(5) 0.068(6) 0.000(5) 0.021(5) 0.025(5) C1 0.053(5) 0.050(5) 0.061(6) 0.000(5) -0.003(5) -0.003(4) C2 0.055(6) 0.052(6) 0.066(6) 0.005(5) 0.002(5) 0.007(5) C3 0.064(6) 0.053(6) 0.056(6) 0.010(5) 0.009(5) 0.004(5) C4 0.063(6) 0.044(5) 0.047(5) -0.010(4) -0.003(4) 0.003(4) C5 0.068(6) 0.048(5) 0.051(6) -0.007(4) 0.004(5) 0.002(5) C6 0.066(6) 0.047(5) 0.066(6) -0.009(5) 0.015(5) -0.007(5) C7 0.082(7) 0.042(5) 0.072(7) 0.005(5) 0.006(6) 0.001(5) C8 0.063(6) 0.067(7) 0.061(6) -0.007(5) 0.011(5) -0.008(5) C9 0.072(6) 0.048(6) 0.061(6) 0.010(5) 0.003(5) 0.003(5) C10 0.069(6) 0.045(5) 0.063(6) -0.003(5) 0.008(5) 0.000(5) C11 0.067(6) 0.051(6) 0.073(7) 0.003(5) 0.007(5) 0.003(5) C12 0.058(6) 0.038(5) 0.064(6) 0.005(4) 0.001(5) 0.002(4) C13 0.070(6) 0.044(5) 0.076(7) 0.003(5) 0.008(5) 0.005(5) C14 0.052(5) 0.041(5) 0.068(6) 0.005(4) -0.003(5) -0.001(4) C15 0.089(7) 0.046(6) 0.065(7) 0.007(5) -0.006(5) 0.000(5) C16 0.062(6) 0.045(5) 0.047(5) -0.007(4) 0.005(4) -0.005(4) C17 0.064(6) 0.051(6) 0.064(6) -0.006(5) 0.012(5) -0.007(5) C18 0.053(6) 0.056(6) 0.074(7) 0.004(5) 0.004(5) 0.006(5) C19 0.055(6) 0.091(8) 0.064(7) 0.007(6) 0.006(5) 0.019(6) C20 0.057(6) 0.081(7) 0.071(7) 0.007(6) 0.014(5) 0.015(5) C21 0.051(5) 0.046(6) 0.051(6) 0.004(5) -0.001(4) 0.001(4) C22 0.041(5) 0.052(6) 0.072(7) -0.001(5) -0.001(5) 0.002(4) C23 0.059(6) 0.052(6) 0.054(6) -0.010(5) 0.006(5) 0.006(5) C24 0.064(6) 0.056(7) 0.063(6) 0.000(5) 0.021(5) 0.013(5) C25 0.066(6) 0.041(5) 0.056(6) 0.003(5) 0.000(5) 0.005(5) C26 0.068(6) 0.049(5) 0.074(7) -0.007(5) 0.020(5) 0.004(5) C27 0.045(5) 0.049(5) 0.081(7) 0.004(5) 0.014(5) 0.006(4) C28 0.076(7) 0.062(6) 0.053(6) -0.004(5) 0.012(5) 0.008(5) C29 0.072(6) 0.050(5) 0.059(6) 0.003(5) -0.003(5) 0.014(5) C30 0.070(7) 0.054(7) 0.066(7) -0.003(5) 0.011(5) 0.007(6) C31 0.064(6) 0.045(5) 0.077(7) -0.003(5) 0.001(5) -0.002(5) C32 0.078(7) 0.032(5) 0.079(8) -0.003(5) 0.020(6) -0.015(5) C33 0.060(6) 0.050(5) 0.062(6) 0.007(5) 0.006(5) 0.006(5) C34 0.070(6) 0.041(6) 0.070(7) 0.009(5) 0.001(5) 0.002(5) C35 0.062(6) 0.060(6) 0.080(7) -0.016(5) 0.007(5) 0.010(5) C36 0.066(7) 0.051(6) 0.086(8) -0.014(6) 0.008(6) -0.006(5) C37 0.069(7) 0.060(6) 0.060(6) 0.004(5) 0.000(5) 0.010(5) C38 0.066(6) 0.050(6) 0.061(6) -0.013(5) 0.010(5) -0.006(5) C39 0.066(6) 0.045(5) 0.080(7) -0.004(5) 0.005(5) -0.011(5) C40 0.106(8) 0.055(6) 0.065(7) -0.012(5) 0.027(6) -0.012(6) C41 0.061(6) 0.040(5) 0.074(7) 0.000(5) 0.007(5) -0.005(4) C42 0.067(7) 0.050(6) 0.047(6) -0.009(4) 0.013(5) 0.000(5) C43 0.072(7) 0.048(6) 0.073(7) -0.012(5) 0.014(6) 0.004(5) C44 0.073(7) 0.032(5) 0.068(6) -0.005(5) 0.005(5) -0.009(5) C45 0.066(6) 0.040(5) 0.068(6) -0.008(4) 0.011(5) -0.007(4) C46 0.066(6) 0.034(5) 0.072(7) -0.006(5) -0.002(6) -0.003(5) C47 0.101(8) 0.092(8) 0.069(7) 0.000(6) 0.020(6) 0.047(7) C48 0.063(7) 0.053(7) 0.094(8) 0.002(6) 0.001(6) 0.012(6) C49 0.093(8) 0.039(6) 0.069(7) 0.008(5) 0.001(6) 0.012(6) C50 0.063(6) 0.057(6) 0.072(7) -0.019(5) 0.011(5) -0.004(5) C51 0.096(8) 0.049(6) 0.078(8) 0.008(6) -0.010(7) 0.019(6) C52 0.082(7) 0.073(7) 0.079(7) 0.014(6) 0.021(6) 0.031(6) C53 0.073(7) 0.067(7) 0.072(7) -0.021(5) 0.008(6) 0.009(5) C54 0.067(7) 0.046(6) 0.090(8) 0.007(5) 0.002(6) -0.003(5) C55 0.058(6) 0.051(6) 0.127(9) 0.015(6) 0.014(6) 0.008(5) C56 0.065(7) 0.061(7) 0.097(9) 0.000(7) 0.008(6) 0.019(6) C57 0.110(8) 0.041(5) 0.067(7) 0.013(5) 0.001(6) 0.007(5) C58 0.058(6) 0.058(7) 0.085(8) -0.008(6) 0.013(5) 0.007(5) C59 0.098(9) 0.069(8) 0.085(9) 0.008(7) 0.022(7) 0.038(7) C60 0.120(9) 0.051(6) 0.084(8) 0.001(6) -0.039(7) 0.009(6) O1A 0.155(7) 0.161(7) 0.178(8) 0.005(6) 0.024(6) 0.039(6) N1A 0.152(8) 0.153(8) 0.121(7) 0.024(6) 0.017(6) 0.014(6) N2A 0.139(8) 0.135(8) 0.155(7) -0.013(6) 0.022(6) 0.032(6) N3A 0.171(9) 0.172(9) 0.176(8) 0.043(7) 0.034(7) 0.048(7) C1A 0.135(9) 0.170(10) 0.137(8) 0.006(7) 0.013(7) 0.034(7) C2A 0.122(8) 0.117(8) 0.125(7) 0.003(7) -0.005(7) 0.021(6) C3A 0.154(9) 0.151(9) 0.141(7) 0.018(8) 0.033(7) 0.031(7) N1B 0.157(11) 0.116(9) 0.089(8) -0.006(7) 0.011(7) 0.013(8) C1B 0.105(10) 0.088(10) 0.106(10) -0.023(8) -0.006(8) 0.032(8) C2B 0.141(12) 0.099(10) 0.087(9) -0.008(8) 0.017(9) -0.007(9) C3B 0.198(17) 0.104(11) 0.114(12) -0.005(9) 0.006(11) 0.068(12) C4B 0.130(13) 0.158(16) 0.115(12) -0.045(12) -0.008(10) 0.048(12) C5B 0.166(16) 0.125(13) 0.168(16) -0.001(12) 0.053(13) 0.026(12) C6B 0.155(14) 0.079(10) 0.195(17) 0.004(10) -0.008(12) 0.032(10) C7B 0.23(2) 0.149(17) 0.181(18) -0.017(14) 0.064(16) 0.051(16) N2B 0.131(13) 0.161(13) 0.202(17) -0.013(12) -0.017(12) 0.007(11) C7E 0.23(2) 0.149(17) 0.181(18) -0.017(14) 0.064(16) 0.051(16) N2E 0.131(13) 0.161(13) 0.202(17) -0.013(12) -0.017(12) 0.007(11) N1C 0.160(10) 0.151(10) 0.124(8) 0.024(7) 0.004(8) 0.006(8) C1C 0.152(11) 0.165(10) 0.150(10) 0.007(8) 0.010(8) 0.007(8) C2C 0.168(11) 0.165(10) 0.176(11) -0.008(8) 0.013(8) -0.005(8) C3C 0.191(11) 0.184(11) 0.194(11) -0.013(9) 0.015(8) 0.001(8) C4C 0.197(11) 0.199(9) 0.197(12) 0.008(8) 0.012(8) 0.014(8) C5C 0.183(11) 0.198(11) 0.183(11) 0.011(8) -0.006(9) 0.020(8) C6C 0.164(11) 0.187(11) 0.165(11) 0.011(9) -0.002(8) 0.008(8) C7C 0.214(11) 0.202(10) 0.212(13) 0.009(9) 0.018(9) 0.016(7) N2C 0.212(12) 0.213(10) 0.189(12) -0.037(9) 0.001(9) -0.002(9) N1D 0.160(10) 0.151(10) 0.124(8) 0.024(7) 0.004(8) 0.006(8) C1D 0.152(11) 0.165(10) 0.150(10) 0.007(8) 0.010(8) 0.007(8) C2D 0.168(11) 0.165(10) 0.176(11) -0.008(8) 0.013(8) -0.005(8) C3D 0.191(11) 0.184(11) 0.194(11) -0.013(9) 0.015(8) 0.001(8) C4D 0.197(11) 0.199(9) 0.197(12) 0.008(8) 0.012(8) 0.014(8) C5D 0.183(11) 0.198(11) 0.183(11) 0.011(8) -0.006(9) 0.020(8) C6D 0.164(11) 0.187(11) 0.165(11) 0.011(9) -0.002(8) 0.008(8) C7D 0.214(11) 0.202(10) 0.212(13) 0.009(9) 0.018(9) 0.016(7) N2D 0.212(12) 0.213(10) 0.189(12) -0.037(9) 0.001(9) -0.002(9) I1 0.200(8) 0.180(8) 0.162(7) -0.003(5) 0.034(6) 0.029(6) I2 0.103(9) 0.132(10) 0.151(14) 0.037(9) -0.025(8) -0.009(7) I3 0.244(17) 0.24(2) 0.243(18) 0.019(13) -0.034(13) 0.014(13) I4 0.191(15) 0.26(2) 0.145(13) -0.008(13) 0.020(10) 0.048(13) I5 0.193(11) 0.183(11) 0.251(14) 0.009(9) -0.063(9) 0.078(8) I6 0.308(15) 0.326(17) 0.380(19) 0.109(13) 0.152(13) 0.054(11) I7 0.229(16) 0.140(11) 0.260(17) 0.023(10) 0.043(11) -0.025(9) I8 0.157(10) 0.108(8) 0.153(11) 0.020(7) 0.051(9) -0.011(7) I9 0.253(8) 0.156(5) 0.091(4) -0.001(3) -0.020(4) -0.006(5) I10 0.115(6) 0.171(8) 0.202(9) 0.040(6) -0.018(5) 0.005(5) I11 0.287(13) 0.197(10) 0.227(11) -0.006(8) -0.050(9) -0.028(8) I12 0.22(2) 0.202(16) 0.159(14) -0.003(11) -0.005(14) 0.032(15) I13 0.255(13) 0.307(15) 0.239(13) -0.032(10) -0.051(9) -0.077(10) I14 0.181(9) 0.209(10) 0.234(11) -0.071(8) -0.009(7) 0.032(7) O1W 0.095(5) 0.069(5) 0.163(8) 0.010(5) 0.026(5) 0.018(4) O2W 0.149(8) 0.148(8) 0.112(7) 0.054(6) -0.033(6) 0.006(6) O3W 0.160(8) 0.139(8) 0.130(7) -0.018(6) 0.008(6) 0.054(7) O4W 0.110(7) 0.098(6) 0.225(11) -0.008(7) 0.016(7) 0.009(5) O5W 0.273(12) 0.132(8) 0.115(7) 0.018(6) -0.076(8) 0.023(8) O6W 0.244(12) 0.088(7) 0.195(10) 0.013(7) 0.039(9) -0.005(7) O7W 0.114(14) 0.066(11) 0.091(13) -0.003(8) 0.055(10) 0.001(9) O8W 0.292(17) 0.161(12) 0.229(15) 0.007(11) -0.069(13) 0.050(12) O9W 0.190(16) 0.166(16) 0.133(14) 0.053(12) 0.025(13) -0.070(14) O10W 0.152(15) 0.208(18) 0.170(16) 0.037(15) -0.030(13) -0.034(14) O11W 0.21(2) 0.139(17) 0.157(17) 0.022(14) 0.011(15) -0.012(15) O12W 0.107(7) 0.120(7) 0.083(6) -0.004(5) -0.047(6) 0.028(6) O13W 0.203(14) 0.210(14) 0.202(14) 0.027(12) -0.048(12) 0.018(11) O14W 0.25(2) 0.24(3) 0.126(18) -0.011(16) -0.058(15) -0.046(18) O15W 0.20(3) 0.23(3) 0.28(4) 0.03(2) -0.01(2) 0.00(2) O16W 0.098(15) 0.28(2) 0.142(19) 0.014(16) -0.020(12) -0.045(14) O17W 0.16(2) 0.18(2) 0.16(2) 0.002(15) 0.012(17) 0.018(15) O18W 0.112(18) 0.21(3) 0.122(19) 0.017(16) -0.010(12) 0.005(16) O19W 0.22(2) 0.25(3) 0.27(2) 0.06(2) 0.005(18) 0.000(19) O20W 0.23(3) 0.14(2) 0.25(3) 0.00(2) -0.02(2) -0.001(19) O21W 0.28(3) 0.23(3) 0.18(3) 0.03(2) 0.03(2) -0.02(2) O22W 0.149(16) 0.158(18) 0.105(14) 0.034(11) -0.033(11) -0.057(13) O23W 0.31(4) 0.29(4) 0.26(4) 0.05(2) 0.00(2) 0.02(2) O24W 0.246(17) 0.214(16) 0.218(16) 0.007(13) -0.055(13) -0.045(13) O25W 0.14(3) 0.15(3) 0.12(3) -0.03(2) 0.043(19) -0.04(2) O26W 0.12(2) 0.14(2) 0.153(16) 0.038(13) 0.010(13) -0.036(14) O27W 0.17(3) 0.15(2) 0.13(2) -0.004(15) 0.055(17) 0.000(19) O28W 0.23(3) 0.18(4) 0.18(3) 0.04(2) 0.022(19) 0.01(2) O29W 0.29(2) 0.26(2) 0.185(17) -0.074(15) 0.018(18) -0.079(19) O30W 0.166(15) 0.21(2) 0.200(19) 0.048(14) 0.010(14) -0.006(14) O31W 0.22(2) 0.26(2) 0.24(2) 0.062(19) 0.065(18) 0.029(18) O32W 0.13(2) 0.13(2) 0.17(2) 0.03(2) -0.04(2) 0.022(18) O33W 0.29(3) 0.153(18) 0.19(2) -0.031(16) 0.04(2) 0.04(2) O34W 0.154(11) 0.175(12) 0.212(13) -0.069(10) -0.052(10) 0.068(9) O35W 0.154(11) 0.175(12) 0.212(13) -0.069(10) -0.052(10) 0.068(9) _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 O1 C21 1.233(9) . ? O2 C25 1.217(10) . ? O3 C22 1.227(10) . ? O4 C23 1.223(10) . ? O5 C30 1.238(10) . ? O6 C32 1.221(11) . ? O7 C38 1.215(10) . ? O8 C34 1.229(10) . ? O9 C24 1.231(10) . ? O10 C36 1.229(11) . ? O11 C42 1.216(10) . ? O12 C44 1.222(10) . ? O13 C48 1.215(11) . ? O14 C46 1.233(10) . ? O15 C43 1.227(10) . ? O16 C58 1.232(11) . ? O17 C49 1.215(11) . ? O18 C51 1.215(11) . ? O19 C56 1.225(11) . ? O20 C59 1.205(13) . ? N1 C25 1.381(10) . ? N1 C16 1.441(10) . ? N1 C33 1.448(10) . ? N2 C34 1.353(11) . ? N2 C29 1.438(10) . ? N2 C7 1.462(10) . ? N3 C21 1.364(10) . ? N3 C33 1.452(10) . ? N3 C4 1.456(9) . ? N4 C30 1.369(11) . ? N4 C35 1.451(11) . ? N4 C11 1.451(11) . ? N5 C38 1.368(11) . ? N5 C40 1.447(11) . ? N5 C20 1.460(11) . ? N6 C23 1.363(10) . ? N6 C28 1.439(11) . ? N6 C18 1.449(10) . ? N7 C23 1.364(11) . ? N7 C26 1.451(10) . ? N7 C2 1.462(10) . ? N8 C21 1.366(10) . ? N8 C1 1.436(10) . ? N8 C27 1.441(10) . ? N9 C22 1.360(11) . ? N9 C27 1.443(10) . ? N9 C14 1.454(10) . ? N10 C24 1.367(11) . ? N10 C35 1.425(11) . ? N10 C3 1.456(10) . ? N11 C30 1.359(11) . ? N11 C26 1.440(10) . ? N11 C13 1.445(10) . ? N12 C22 1.369(11) . ? N12 C29 1.434(10) . ? N12 C12 1.443(10) . ? N13 C24 1.358(11) . ? N13 C9 1.433(10) . ? N13 C37 1.435(11) . ? N14 C25 1.372(11) . ? N14 C31 1.443(10) . ? N14 C5 1.446(10) . ? N15 C32 1.363(12) . ? N15 C40 1.438(11) . ? N15 C8 1.457(11) . ? N16 C34 1.369(11) . ? N16 C37 1.445(11) . ? N16 C15 1.445(11) . ? N17 C36 1.371(11) . ? N17 C10 1.436(11) . ? N17 C31 1.439(11) . ? N18 C38 1.374(11) . ? N18 C28 1.440(10) . ? N18 C19 1.464(11) . ? N19 C36 1.357(11) . ? N19 C17 1.433(10) . ? N19 C39 1.464(10) . ? N20 C32 1.369(11) . ? N20 C39 1.427(11) . ? N20 C6 1.457(11) . ? N21 C44 1.381(10) . ? N21 C4 1.441(10) . ? N21 C45 1.448(10) . ? N22 C48 1.378(11) . ? N22 C54 1.445(11) . ? N22 C11 1.449(11) . ? N23 C42 1.362(11) . ? N23 C16 1.450(10) . ? N23 C45 1.451(10) . ? N24 C44 1.363(11) . ? N24 C1 1.446(10) . ? N24 C41 1.453(10) . ? N25 C49 1.359(11) . ? N25 C54 1.435(11) . ? N25 C3 1.452(10) . ? N26 C46 1.350(11) . ? N26 C12 1.429(10) . ? N26 C57 1.460(11) . ? N27 C46 1.364(11) . ? N27 C41 1.430(10) . ? N27 C14 1.455(10) . ? N28 C58 1.363(12) . ? N28 C8 1.444(11) . ? N28 C47 1.457(11) . ? N29 C51 1.341(12) . ? N29 C60 1.442(11) . ? N29 C15 1.455(11) . ? N30 C43 1.358(11) . ? N30 C50 1.443(10) . ? N30 C10 1.445(10) . ? N31 C43 1.366(11) . ? N31 C17 1.440(11) . ? N31 C53 1.458(11) . ? N32 C49 1.369(12) . ? N32 C60 1.429(11) . ? N32 C9 1.460(11) . ? N33 C42 1.385(11) . ? N33 C5 1.436(10) . ? N33 C50 1.444(10) . ? N34 C56 1.386(12) . ? N34 C52 1.440(11) . ? N34 C18 1.445(11) . ? N35 C48 1.356(11) . ? N35 C13 1.444(11) . ? N35 C55 1.450(11) . ? N36 C58 1.340(12) . ? N36 C6 1.438(10) . ? N36 C53 1.446(11) . ? N37 C51 1.377(12) . ? N37 C7 1.444(11) . ? N37 C57 1.452(11) . ? N38 C59 1.368(13) . ? N38 C20 1.432(12) . ? N38 C47 1.452(11) . ? N39 C56 1.368(12) . ? N39 C2 1.425(11) . ? N39 C55 1.439(11) . ? N40 C59 1.367(13) . ? N40 C19 1.431(12) . ? N40 C52 1.440(11) . ? C1 C4 1.549(11) . ? C1 H1 0.9900 . ? C2 C18 1.541(12) . ? C2 H2 0.9900 . ? C3 C9 1.538(12) . ? C3 H3 0.9900 . ? C4 H4 0.9900 . ? C5 C16 1.544(11) . ? C5 H5 0.9900 . ? C6 C8 1.536(12) . ? C6 H6 0.9900 . ? C7 C15 1.553(12) . ? C7 H7 0.9900 . ? C8 H8 0.9900 . ? C9 H9 0.9900 . ? C10 C17 1.556(12) . ? C10 H10 0.9900 . ? C11 C13 1.542(12) . ? C11 H11 0.9900 . ? C12 C14 1.546(11) . ? C12 H12 0.9900 . ? C13 H13 0.9900 . ? C14 H14 0.9900 . ? C15 H15 0.9900 . ? C16 H16 0.9900 . ? C17 H17 0.9900 . ? C18 H18 0.9900 . ? C19 C20 1.539(12) . ? C19 H19 0.9900 . ? C20 H20 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? O1A C1A 1.316(17) . ? N1A C3A 1.319(17) . ? N1A C2A 1.330(16) . ? N2A C1A 1.386(18) . ? N2A C2A 1.422(16) . ? N3A C1A 1.288(18) . ? N3A C3A 1.371(18) . ? N3A H3A 0.8700 . ? C2A N1B 1.341(16) . ? C3A N1C 1.410(10) . ? C3A N1D 1.427(10) . ? N1B C1B 1.374(12) . ? N1B H1B 0.8700 . ? C1B C2B 1.387(15) . ? C1B C6B 1.457(16) . ? C2B C3B 1.432(15) . ? C2B H2B 0.9400 . ? C3B C4B 1.490(18) . ? C3B H3B 0.9400 . ? C4B C5B 1.406(18) . ? C4B C7B 1.481(16) . ? C5B C6B 1.382(16) . ? C5B H5B 0.9400 . ? C6B H6B 0.9400 . ? C7B N2B 1.575(15) . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? N2B H2B1 0.9000 . ? N2B H2B2 0.9000 . ? N2B H2B3 0.9000 . ? N2E H2E1 0.9000 . ? N2E H2E2 0.9000 . ? N2E H2E3 0.9000 . ? N1C C1C 1.373(13) . ? N1C H1C 0.8700 . ? C1C C2C 1.389(15) . ? C1C C6C 1.460(17) . ? C2C C3C 1.433(15) . ? C2C H2C 0.9400 . ? C3C C4C 1.491(18) . ? C3C H3C 0.9400 . ? C4C C5C 1.403(18) . ? C4C C7C 1.477(17) . ? C5C C6C 1.379(16) . ? C5C H5C 0.9400 . ? C6C H6C 0.9400 . ? C7C N2C 1.580(15) . ? C7C H7C1 0.9800 . ? C7C H7C2 0.9800 . ? N2C H2C1 0.9000 . ? N2C H2C2 0.9000 . ? N2C H2C3 0.9000 . ? N1D C1D 1.373(13) . ? N1D H1D 0.8700 . ? C1D C2D 1.389(15) . ? C1D C6D 1.459(17) . ? C2D C3D 1.433(15) . ? C2D H2D 0.9400 . ? C3D C4D 1.492(18) . ? C3D H3D 0.9400 . ? C4D C5D 1.404(18) . ? C4D C7D 1.478(17) . ? C5D C6D 1.380(16) . ? C5D H5D 0.9400 . ? C6D H6D 0.9400 . ? C7D N2D 1.579(15) . ? C7D H7D1 0.9800 . ? C7D H7D2 0.9800 . ? N2D H2D1 0.9000 . ? N2D H2D2 0.9000 . ? N2D H2D3 0.9000 . ? 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 C25 N1 C16 111.6(7) . . ? C25 N1 C33 120.2(7) . . ? C16 N1 C33 122.0(7) . . ? C34 N2 C29 120.2(7) . . ? C34 N2 C7 110.8(7) . . ? C29 N2 C7 123.0(7) . . ? C21 N3 C33 120.8(7) . . ? C21 N3 C4 111.4(7) . . ? C33 N3 C4 122.8(7) . . ? C30 N4 C35 120.8(8) . . ? C30 N4 C11 111.2(8) . . ? C35 N4 C11 122.0(8) . . ? C38 N5 C40 120.7(8) . . ? C38 N5 C20 112.2(8) . . ? C40 N5 C20 123.4(8) . . ? C23 N6 C28 121.6(7) . . ? C23 N6 C18 112.7(7) . . ? C28 N6 C18 121.1(7) . . ? C23 N7 C26 120.4(7) . . ? C23 N7 C2 111.8(7) . . ? C26 N7 C2 122.5(7) . . ? C21 N8 C1 112.2(7) . . ? C21 N8 C27 123.1(7) . . ? C1 N8 C27 122.7(7) . . ? C22 N9 C27 122.5(7) . . ? C22 N9 C14 112.6(7) . . ? C27 N9 C14 122.8(7) . . ? C24 N10 C35 122.8(8) . . ? C24 N10 C3 111.9(8) . . ? C35 N10 C3 121.6(8) . . ? C30 N11 C26 122.4(8) . . ? C30 N11 C13 112.0(8) . . ? C26 N11 C13 123.4(8) . . ? C22 N12 C29 119.8(7) . . ? C22 N12 C12 112.0(7) . . ? C29 N12 C12 122.3(7) . . ? C24 N13 C9 112.0(7) . . ? C24 N13 C37 122.7(7) . . ? C9 N13 C37 121.9(8) . . ? C25 N14 C31 121.4(7) . . ? C25 N14 C5 112.1(7) . . ? C31 N14 C5 121.6(7) . . ? C32 N15 C40 122.5(8) . . ? C32 N15 C8 111.6(8) . . ? C40 N15 C8 122.8(8) . . ? C34 N16 C37 123.1(7) . . ? C34 N16 C15 111.5(8) . . ? C37 N16 C15 122.2(7) . . ? C36 N17 C10 112.0(8) . . ? C36 N17 C31 122.0(8) . . ? C10 N17 C31 123.5(8) . . ? C38 N18 C28 120.8(7) . . ? C38 N18 C19 112.4(7) . . ? C28 N18 C19 122.6(8) . . ? C36 N19 C17 112.6(8) . . ? C36 N19 C39 121.3(8) . . ? C17 N19 C39 123.3(8) . . ? C32 N20 C39 121.1(8) . . ? C32 N20 C6 111.7(8) . . ? C39 N20 C6 121.3(8) . . ? C44 N21 C4 111.5(7) . . ? C44 N21 C45 120.9(7) . . ? C4 N21 C45 122.0(7) . . ? C48 N22 C54 123.1(8) . . ? C48 N22 C11 111.8(8) . . ? C54 N22 C11 122.8(8) . . ? C42 N23 C16 112.2(7) . . ? C42 N23 C45 120.5(7) . . ? C16 N23 C45 121.8(7) . . ? C44 N24 C1 112.1(7) . . ? C44 N24 C41 120.8(7) . . ? C1 N24 C41 123.3(7) . . ? C49 N25 C54 119.8(8) . . ? C49 N25 C3 112.2(8) . . ? C54 N25 C3 121.4(8) . . ? C46 N26 C12 112.8(8) . . ? C46 N26 C57 121.5(8) . . ? C12 N26 C57 120.7(8) . . ? C46 N27 C41 123.1(7) . . ? C46 N27 C14 110.9(7) . . ? C41 N27 C14 121.6(7) . . ? C58 N28 C8 110.1(8) . . ? C58 N28 C47 119.6(8) . . ? C8 N28 C47 121.6(9) . . ? C51 N29 C60 120.6(9) . . ? C51 N29 C15 113.2(8) . . ? C60 N29 C15 122.9(9) . . ? C43 N30 C50 121.9(8) . . ? C43 N30 C10 111.7(8) . . ? C50 N30 C10 123.4(8) . . ? C43 N31 C17 113.0(8) . . ? C43 N31 C53 123.7(8) . . ? C17 N31 C53 121.3(8) . . ? C49 N32 C60 120.6(8) . . ? C49 N32 C9 112.3(8) . . ? C60 N32 C9 122.1(9) . . ? C42 N33 C5 111.9(7) . . ? C42 N33 C50 122.9(7) . . ? C5 N33 C50 122.3(7) . . ? C56 N34 C52 120.6(8) . . ? C56 N34 C18 111.1(8) . . ? C52 N34 C18 122.3(9) . . ? C48 N35 C13 112.8(8) . . ? C48 N35 C55 120.2(8) . . ? C13 N35 C55 122.8(8) . . ? C58 N36 C6 112.0(8) . . ? C58 N36 C53 123.5(8) . . ? C6 N36 C53 123.9(8) . . ? C51 N37 C7 112.2(8) . . ? C51 N37 C57 121.1(8) . . ? C7 N37 C57 122.7(8) . . ? C59 N38 C20 112.3(9) . . ? C59 N38 C47 121.5(9) . . ? C20 N38 C47 119.5(9) . . ? C56 N39 C2 113.2(8) . . ? C56 N39 C55 123.0(8) . . ? C2 N39 C55 122.4(8) . . ? C59 N40 C19 111.0(9) . . ? C59 N40 C52 120.4(9) . . ? C19 N40 C52 123.0(9) . . ? N8 C1 N24 115.5(7) . . ? N8 C1 C4 103.6(6) . . ? N24 C1 C4 103.3(7) . . ? N8 C1 H1 111.3 . . ? N24 C1 H1 111.3 . . ? C4 C1 H1 111.3 . . ? N39 C2 N7 114.6(7) . . ? N39 C2 C18 103.4(7) . . ? N7 C2 C18 103.2(7) . . ? N39 C2 H2 111.7 . . ? N7 C2 H2 111.7 . . ? C18 C2 H2 111.7 . . ? N25 C3 N10 113.7(7) . . ? N25 C3 C9 104.0(7) . . ? N10 C3 C9 102.6(7) . . ? N25 C3 H3 112.0 . . ? N10 C3 H3 112.0 . . ? C9 C3 H3 112.0 . . ? N21 C4 N3 114.1(7) . . ? N21 C4 C1 103.9(7) . . ? N3 C4 C1 103.4(6) . . ? N21 C4 H4 111.6 . . ? N3 C4 H4 111.6 . . ? C1 C4 H4 111.6 . . ? N33 C5 N14 115.0(7) . . ? N33 C5 C16 104.0(7) . . ? N14 C5 C16 103.4(7) . . ? N33 C5 H5 111.3 . . ? N14 C5 H5 111.3 . . ? C16 C5 H5 111.3 . . ? N36 C6 N20 115.1(7) . . ? N36 C6 C8 103.0(7) . . ? N20 C6 C8 102.7(7) . . ? N36 C6 H6 111.8 . . ? N20 C6 H6 111.8 . . ? C8 C6 H6 111.8 . . ? N37 C7 N2 113.8(8) . . ? N37 C7 C15 103.4(8) . . ? N2 C7 C15 103.6(7) . . ? N37 C7 H7 111.8 . . ? N2 C7 H7 111.8 . . ? C15 C7 H7 111.8 . . ? N28 C8 N15 113.7(7) . . ? N28 C8 C6 103.6(7) . . ? N15 C8 C6 103.9(8) . . ? N28 C8 H8 111.7 . . ? N15 C8 H8 111.7 . . ? C6 C8 H8 111.7 . . ? N13 C9 N32 114.5(7) . . ? N13 C9 C3 104.5(7) . . ? N32 C9 C3 102.7(7) . . ? N13 C9 H9 111.5 . . ? N32 C9 H9 111.5 . . ? C3 C9 H9 111.5 . . ? N17 C10 N30 115.1(7) . . ? N17 C10 C17 103.3(7) . . ? N30 C10 C17 104.1(7) . . ? N17 C10 H10 111.3 . . ? N30 C10 H10 111.3 . . ? C17 C10 H10 111.3 . . ? N22 C11 N4 114.7(8) . . ? N22 C11 C13 103.6(7) . . ? N4 C11 C13 103.6(7) . . ? N22 C11 H11 111.5 . . ? N4 C11 H11 111.5 . . ? C13 C11 H11 111.5 . . ? N26 C12 N12 114.4(7) . . ? N26 C12 C14 103.2(7) . . ? N12 C12 C14 103.9(6) . . ? N26 C12 H12 111.6 . . ? N12 C12 H12 111.6 . . ? C14 C12 H12 111.6 . . ? N35 C13 N11 114.2(8) . . ? N35 C13 C11 103.3(7) . . ? N11 C13 C11 103.6(7) . . ? N35 C13 H13 111.7 . . ? N11 C13 H13 111.7 . . ? C11 C13 H13 111.7 . . ? N9 C14 N27 114.3(7) . . ? N9 C14 C12 102.8(7) . . ? N27 C14 C12 103.4(7) . . ? N9 C14 H14 111.9 . . ? N27 C14 H14 111.9 . . ? C12 C14 H14 111.9 . . ? N16 C15 N29 115.1(8) . . ? N16 C15 C7 103.3(7) . . ? N29 C15 C7 102.6(8) . . ? N16 C15 H15 111.7 . . ? N29 C15 H15 111.7 . . ? C7 C15 H15 111.7 . . ? N1 C16 N23 114.1(7) . . ? N1 C16 C5 104.2(6) . . ? N23 C16 C5 103.4(7) . . ? N1 C16 H16 111.6 . . ? N23 C16 H16 111.6 . . ? C5 C16 H16 111.6 . . ? N19 C17 N31 114.9(8) . . ? N19 C17 C10 103.2(7) . . ? N31 C17 C10 102.3(7) . . ? N19 C17 H17 111.9 . . ? N31 C17 H17 111.9 . . ? C10 C17 H17 111.9 . . ? N34 C18 N6 114.2(8) . . ? N34 C18 C2 104.0(7) . . ? N6 C18 C2 103.2(7) . . ? N34 C18 H18 111.6 . . ? N6 C18 H18 111.6 . . ? C2 C18 H18 111.6 . . ? N40 C19 N18 115.3(8) . . ? N40 C19 C20 104.9(8) . . ? N18 C19 C20 103.0(7) . . ? N40 C19 H19 111.0 . . ? N18 C19 H19 111.0 . . ? C20 C19 H19 111.0 . . ? N38 C20 N5 115.6(8) . . ? N38 C20 C19 102.7(8) . . ? N5 C20 C19 103.9(7) . . ? N38 C20 H20 111.3 . . ? N5 C20 H20 111.3 . . ? C19 C20 H20 111.3 . . ? O1 C21 N3 125.3(8) . . ? O1 C21 N8 125.6(8) . . ? N3 C21 N8 109.1(7) . . ? O3 C22 N9 125.2(9) . . ? O3 C22 N12 126.3(9) . . ? N9 C22 N12 108.5(8) . . ? O4 C23 N6 125.4(9) . . ? O4 C23 N7 126.2(8) . . ? N6 C23 N7 108.4(8) . . ? O9 C24 N13 125.1(9) . . ? O9 C24 N10 126.1(9) . . ? N13 C24 N10 108.8(8) . . ? O2 C25 N14 125.8(8) . . ? O2 C25 N1 125.9(9) . . ? N14 C25 N1 108.2(7) . . ? N11 C26 N7 113.4(7) . . ? N11 C26 H26A 108.9 . . ? N7 C26 H26A 108.9 . . ? N11 C26 H26B 108.9 . . ? N7 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? N8 C27 N9 113.6(7) . . ? N8 C27 H27A 108.8 . . ? N9 C27 H27A 108.8 . . ? N8 C27 H27B 108.8 . . ? N9 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? N6 C28 N18 112.8(8) . . ? N6 C28 H28A 109.0 . . ? N18 C28 H28A 109.0 . . ? N6 C28 H28B 109.0 . . ? N18 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? N12 C29 N2 113.4(7) . . ? N12 C29 H29A 108.9 . . ? N2 C29 H29A 108.9 . . ? N12 C29 H29B 108.9 . . ? N2 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? O5 C30 N11 125.5(9) . . ? O5 C30 N4 125.3(9) . . ? N11 C30 N4 109.2(8) . . ? N17 C31 N14 114.1(7) . . ? N17 C31 H31A 108.7 . . ? N14 C31 H31A 108.7 . . ? N17 C31 H31B 108.7 . . ? N14 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? O6 C32 N15 125.8(10) . . ? O6 C32 N20 125.6(10) . . ? N15 C32 N20 108.6(9) . . ? N1 C33 N3 112.9(7) . . ? N1 C33 H33A 109.0 . . ? N3 C33 H33A 109.0 . . ? N1 C33 H33B 109.0 . . ? N3 C33 H33B 109.0 . . ? H33A C33 H33B 107.8 . . ? O8 C34 N2 125.7(9) . . ? O8 C34 N16 124.4(9) . . ? N2 C34 N16 109.9(8) . . ? N10 C35 N4 113.6(7) . . ? N10 C35 H35A 108.8 . . ? N4 C35 H35A 108.8 . . ? N10 C35 H35B 108.8 . . ? N4 C35 H35B 108.8 . . ? H35A C35 H35B 107.7 . . ? O10 C36 N19 125.3(9) . . ? O10 C36 N17 126.1(9) . . ? N19 C36 N17 108.6(8) . . ? N13 C37 N16 113.1(7) . . ? N13 C37 H37A 109.0 . . ? N16 C37 H37A 109.0 . . ? N13 C37 H37B 109.0 . . ? N16 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? O7 C38 N5 125.9(9) . . ? O7 C38 N18 125.9(9) . . ? N5 C38 N18 108.2(8) . . ? N20 C39 N19 113.7(7) . . ? N20 C39 H39A 108.8 . . ? N19 C39 H39A 108.8 . . ? N20 C39 H39B 108.8 . . ? N19 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? N15 C40 N5 113.1(7) . . ? N15 C40 H40A 109.0 . . ? N5 C40 H40A 109.0 . . ? N15 C40 H40B 109.0 . . ? N5 C40 H40B 109.0 . . ? H40A C40 H40B 107.8 . . ? N27 C41 N24 113.2(7) . . ? N27 C41 H41A 108.9 . . ? N24 C41 H41A 108.9 . . ? N27 C41 H41B 108.9 . . ? N24 C41 H41B 108.9 . . ? H41A C41 H41B 107.8 . . ? O11 C42 N23 126.5(8) . . ? O11 C42 N33 125.2(9) . . ? N23 C42 N33 108.3(8) . . ? O15 C43 N30 125.9(9) . . ? O15 C43 N31 125.3(10) . . ? N30 C43 N31 108.8(8) . . ? O12 C44 N24 126.7(8) . . ? O12 C44 N21 124.6(9) . . ? N24 C44 N21 108.7(8) . . ? N21 C45 N23 113.2(7) . . ? N21 C45 H45A 108.9 . . ? N23 C45 H45A 108.9 . . ? N21 C45 H45B 108.9 . . ? N23 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? O14 C46 N26 126.7(9) . . ? O14 C46 N27 124.1(9) . . ? N26 C46 N27 109.2(8) . . ? N38 C47 N28 113.8(8) . . ? N38 C47 H47A 108.8 . . ? N28 C47 H47A 108.8 . . ? N38 C47 H47B 108.8 . . ? N28 C47 H47B 108.8 . . ? H47A C47 H47B 107.7 . . ? O13 C48 N35 126.5(10) . . ? O13 C48 N22 125.3(10) . . ? N35 C48 N22 108.3(9) . . ? O17 C49 N25 125.5(10) . . ? O17 C49 N32 126.3(10) . . ? N25 C49 N32 108.2(9) . . ? N30 C50 N33 114.7(7) . . ? N30 C50 H50A 108.6 . . ? N33 C50 H50A 108.6 . . ? N30 C50 H50B 108.6 . . ? N33 C50 H50B 108.6 . . ? H50A C50 H50B 107.6 . . ? O18 C51 N29 126.1(10) . . ? O18 C51 N37 125.5(11) . . ? N29 C51 N37 108.4(9) . . ? N34 C52 N40 112.6(8) . . ? N34 C52 H52A 109.1 . . ? N40 C52 H52A 109.1 . . ? N34 C52 H52B 109.1 . . ? N40 C52 H52B 109.1 . . ? H52A C52 H52B 107.8 . . ? N36 C53 N31 114.2(8) . . ? N36 C53 H53A 108.7 . . ? N31 C53 H53A 108.7 . . ? N36 C53 H53B 108.7 . . ? N31 C53 H53B 108.7 . . ? H53A C53 H53B 107.6 . . ? N25 C54 N22 112.4(7) . . ? N25 C54 H54A 109.1 . . ? N22 C54 H54A 109.1 . . ? N25 C54 H54B 109.1 . . ? N22 C54 H54B 109.1 . . ? H54A C54 H54B 107.8 . . ? N39 C55 N35 112.4(8) . . ? N39 C55 H55A 109.1 . . ? N35 C55 H55A 109.1 . . ? N39 C55 H55B 109.1 . . ? N35 C55 H55B 109.1 . . ? H55A C55 H55B 107.9 . . ? O19 C56 N39 126.9(11) . . ? O19 C56 N34 125.3(10) . . ? N39 C56 N34 107.8(9) . . ? N37 C57 N26 112.9(7) . . ? N37 C57 H57A 109.0 . . ? N26 C57 H57A 109.0 . . ? N37 C57 H57B 109.0 . . ? N26 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? O16 C58 N36 125.0(10) . . ? O16 C58 N28 125.3(10) . . ? N36 C58 N28 109.7(9) . . ? O20 C59 N40 126.2(11) . . ? O20 C59 N38 125.1(11) . . ? N40 C59 N38 108.7(10) . . ? N32 C60 N29 112.7(8) . . ? N32 C60 H60A 109.0 . . ? N29 C60 H60A 109.0 . . ? N32 C60 H60B 109.0 . . ? N29 C60 H60B 109.0 . . ? H60A C60 H60B 107.8 . . ? C3A N1A C2A 114.5(14) . . ? C1A N2A C2A 113.4(15) . . ? C1A N3A C3A 117.5(16) . . ? C1A N3A H3A 121.2 . . ? C3A N3A H3A 121.2 . . ? N3A C1A O1A 122.3(18) . . ? N3A C1A N2A 123.7(17) . . ? O1A C1A N2A 113.9(16) . . ? N1A C2A N1B 120.3(14) . . ? N1A C2A N2A 125.0(16) . . ? N1B C2A N2A 114.7(14) . . ? N1A C3A N3A 125.9(14) . . ? N1A C3A N1C 116.2(16) . . ? N3A C3A N1C 117.0(16) . . ? N1A C3A N1D 116.2(15) . . ? N3A C3A N1D 114.6(15) . . ? C2A N1B C1B 128.9(12) . . ? C2A N1B H1B 115.6 . . ? C1B N1B H1B 115.6 . . ? N1B C1B C2B 117.0(12) . . ? N1B C1B C6B 116.5(13) . . ? C2B C1B C6B 126.3(12) . . ? C1B C2B C3B 118.6(13) . . ? C1B C2B H2B 120.7 . . ? C3B C2B H2B 120.7 . . ? C2B C3B C4B 116.3(13) . . ? C2B C3B H3B 121.8 . . ? C4B C3B H3B 121.8 . . ? C5B C4B C7B 131.5(13) . . ? C5B C4B C3B 120.9(13) . . ? C7B C4B C3B 107.3(12) . . ? C6B C5B C4B 123.6(15) . . ? C6B C5B H5B 118.2 . . ? C4B C5B H5B 118.2 . . ? C5B C6B C1B 114.1(14) . . ? C5B C6B H6B 123.0 . . ? C1B C6B H6B 123.0 . . ? C4B C7B N2B 107.6(10) . . ? C4B C7B H7B1 110.2 . . ? N2B C7B H7B1 110.2 . . ? C4B C7B H7B2 110.2 . . ? N2B C7B H7B2 110.2 . . ? H7B1 C7B H7B2 108.5 . . ? H2E1 N2E H2E2 109.5 . . ? H2E1 N2E H2E3 109.5 . . ? H2E2 N2E H2E3 109.5 . . ? C1C N1C C3A 124.8(14) . . ? C1C N1C H1C 117.6 . . ? C3A N1C H1C 117.6 . . ? N1C C1C C2C 117.7(14) . . ? N1C C1C C6C 115.4(14) . . ? C2C C1C C6C 127.0(13) . . ? C1C C2C C3C 118.0(14) . . ? C1C C2C H2C 121.0 . . ? C3C C2C H2C 121.0 . . ? C2C C3C C4C 116.2(14) . . ? C2C C3C H3C 121.9 . . ? C4C C3C H3C 121.9 . . ? C5C C4C C7C 131.6(14) . . ? C5C C4C C3C 121.7(14) . . ? C7C C4C C3C 106.7(12) . . ? C6C C5C C4C 123.0(16) . . ? C6C C5C H5C 118.5 . . ? C4C C5C H5C 118.5 . . ? C5C C6C C1C 114.2(15) . . ? C5C C6C H6C 122.9 . . ? C1C C6C H6C 122.9 . . ? C4C C7C N2C 106.4(10) . . ? C4C C7C H7C1 110.5 . . ? N2C C7C H7C1 110.5 . . ? C4C C7C H7C2 110.5 . . ? N2C C7C H7C2 110.5 . . ? H7C1 C7C H7C2 108.6 . . ? C1D N1D C3A 131.0(14) . . ? C1D N1D H1D 114.5 . . ? C3A N1D H1D 114.5 . . ? N1D C1D C2D 117.8(14) . . ? N1D C1D C6D 115.9(14) . . ? C2D C1D C6D 126.3(13) . . ? C1D C2D C3D 118.4(14) . . ? C1D C2D H2D 120.8 . . ? C3D C2D H2D 120.8 . . ? C2D C3D C4D 116.6(14) . . ? C2D C3D H3D 121.7 . . ? C4D C3D H3D 121.7 . . ? C5D C4D C7D 132.3(14) . . ? C5D C4D C3D 120.7(14) . . ? C7D C4D C3D 107.1(13) . . ? C6D C5D C4D 123.8(16) . . ? C6D C5D H5D 118.1 . . ? C4D C5D H5D 118.1 . . ? C5D C6D C1D 114.2(15) . . ? C5D C6D H6D 122.9 . . ? C1D C6D H6D 122.9 . . ? C4D C7D N2D 108.3(11) . . ? C4D C7D H7D1 110.0 . . ? N2D C7D H7D1 110.0 . . ? C4D C7D H7D2 110.0 . . ? N2D C7D H7D2 110.0 . . ? H7D1 C7D H7D2 108.4 . . ? C7D N2D H2D1 109.5 . . ? C7D N2D H2D2 109.5 . . ? H2D1 N2D H2D2 109.5 . . ? C7D N2D H2D3 109.5 . . ? H2D1 N2D H2D3 109.5 . . ? H2D2 N2D H2D3 109.5 . . ? 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 C21 N8 C1 N24 112.5(8) . . . . ? C27 N8 C1 N24 -83.1(10) . . . . ? C21 N8 C1 C4 0.2(9) . . . . ? C27 N8 C1 C4 164.6(7) . . . . ? C44 N24 C1 N8 -117.5(8) . . . . ? C41 N24 C1 N8 84.2(10) . . . . ? C44 N24 C1 C4 -5.1(9) . . . . ? C41 N24 C1 C4 -163.3(7) . . . . ? C56 N39 C2 N7 107.5(9) . . . . ? C55 N39 C2 N7 -85.2(10) . . . . ? C56 N39 C2 C18 -4.0(10) . . . . ? C55 N39 C2 C18 163.2(8) . . . . ? C23 N7 C2 N39 -120.6(8) . . . . ? C26 N7 C2 N39 85.3(10) . . . . ? C23 N7 C2 C18 -9.0(10) . . . . ? C26 N7 C2 C18 -163.1(8) . . . . ? C49 N25 C3 N10 -115.7(8) . . . . ? C54 N25 C3 N10 92.8(9) . . . . ? C49 N25 C3 C9 -5.0(9) . . . . ? C54 N25 C3 C9 -156.4(7) . . . . ? C24 N10 C3 N25 115.4(8) . . . . ? C35 N10 C3 N25 -85.9(10) . . . . ? C24 N10 C3 C9 3.7(9) . . . . ? C35 N10 C3 C9 162.5(8) . . . . ? C44 N21 C4 N3 114.3(8) . . . . ? C45 N21 C4 N3 -91.8(9) . . . . ? C44 N21 C4 C1 2.5(9) . . . . ? C45 N21 C4 C1 156.3(7) . . . . ? C21 N3 C4 N21 -117.3(8) . . . . ? C33 N3 C4 N21 87.7(9) . . . . ? C21 N3 C4 C1 -5.2(9) . . . . ? C33 N3 C4 C1 -160.2(7) . . . . ? N8 C1 C4 N21 122.4(7) . . . . ? N24 C1 C4 N21 1.5(8) . . . . ? N8 C1 C4 N3 2.9(8) . . . . ? N24 C1 C4 N3 -118.0(7) . . . . ? C42 N33 C5 N14 112.8(8) . . . . ? C50 N33 C5 N14 -85.9(10) . . . . ? C42 N33 C5 C16 0.6(9) . . . . ? C50 N33 C5 C16 161.9(7) . . . . ? C25 N14 C5 N33 -118.0(8) . . . . ? C31 N14 C5 N33 86.3(10) . . . . ? C25 N14 C5 C16 -5.4(9) . . . . ? C31 N14 C5 C16 -161.0(7) . . . . ? C58 N36 C6 N20 -106.4(9) . . . . ? C53 N36 C6 N20 82.3(11) . . . . ? C58 N36 C6 C8 4.6(10) . . . . ? C53 N36 C6 C8 -166.7(8) . . . . ? C32 N20 C6 N36 123.6(8) . . . . ? C39 N20 C6 N36 -83.2(10) . . . . ? C32 N20 C6 C8 12.5(9) . . . . ? C39 N20 C6 C8 165.7(7) . . . . ? C51 N37 C7 N2 114.2(9) . . . . ? C57 N37 C7 N2 -88.2(11) . . . . ? C51 N37 C7 C15 2.5(10) . . . . ? C57 N37 C7 C15 160.2(8) . . . . ? C34 N2 C7 N37 -118.4(9) . . . . ? C29 N2 C7 N37 88.9(11) . . . . ? C34 N2 C7 C15 -6.9(10) . . . . ? C29 N2 C7 C15 -159.6(8) . . . . ? C58 N28 C8 N15 125.1(8) . . . . ? C47 N28 C8 N15 -87.5(10) . . . . ? C58 N28 C8 C6 13.0(10) . . . . ? C47 N28 C8 C6 160.4(8) . . . . ? C32 N15 C8 N28 -107.9(9) . . . . ? C40 N15 C8 N28 92.0(10) . . . . ? C32 N15 C8 C6 3.9(9) . . . . ? C40 N15 C8 C6 -156.2(8) . . . . ? N36 C6 C8 N28 -10.3(9) . . . . ? N20 C6 C8 N28 109.6(7) . . . . ? N36 C6 C8 N15 -129.3(7) . . . . ? N20 C6 C8 N15 -9.4(9) . . . . ? C24 N13 C9 N32 -112.9(9) . . . . ? C37 N13 C9 N32 87.2(10) . . . . ? C24 N13 C9 C3 -1.3(10) . . . . ? C37 N13 C9 C3 -161.3(7) . . . . ? C49 N32 C9 N13 118.1(9) . . . . ? C60 N32 C9 N13 -86.7(10) . . . . ? C49 N32 C9 C3 5.4(9) . . . . ? C60 N32 C9 C3 160.7(8) . . . . ? N25 C3 C9 N13 -120.1(7) . . . . ? N10 C3 C9 N13 -1.4(9) . . . . ? N25 C3 C9 N32 -0.3(8) . . . . ? N10 C3 C9 N32 118.4(7) . . . . ? C36 N17 C10 N30 113.3(9) . . . . ? C31 N17 C10 N30 -84.1(11) . . . . ? C36 N17 C10 C17 0.5(10) . . . . ? C31 N17 C10 C17 163.1(8) . . . . ? C43 N30 C10 N17 -116.1(9) . . . . ? C50 N30 C10 N17 83.3(10) . . . . ? C43 N30 C10 C17 -3.7(10) . . . . ? C50 N30 C10 C17 -164.4(7) . . . . ? C48 N22 C11 N4 112.6(9) . . . . ? C54 N22 C11 N4 -84.3(11) . . . . ? C48 N22 C11 C13 0.4(10) . . . . ? C54 N22 C11 C13 163.5(8) . . . . ? C30 N4 C11 N22 -118.0(9) . . . . ? C35 N4 C11 N22 89.3(10) . . . . ? C30 N4 C11 C13 -5.8(10) . . . . ? C35 N4 C11 C13 -158.5(8) . . . . ? C46 N26 C12 N12 -112.8(8) . . . . ? C57 N26 C12 N12 91.9(9) . . . . ? C46 N26 C12 C14 -0.7(9) . . . . ? C57 N26 C12 C14 -156.0(7) . . . . ? C22 N12 C12 N26 116.3(8) . . . . ? C29 N12 C12 N26 -90.7(10) . . . . ? C22 N12 C12 C14 4.5(9) . . . . ? C29 N12 C12 C14 157.5(7) . . . . ? C48 N35 C13 N11 -117.1(9) . . . . ? C55 N35 C13 N11 85.8(11) . . . . ? C48 N35 C13 C11 -5.4(11) . . . . ? C55 N35 C13 C11 -162.5(8) . . . . ? C30 N11 C13 N35 113.7(9) . . . . ? C26 N11 C13 N35 -83.1(11) . . . . ? C30 N11 C13 C11 2.1(10) . . . . ? C26 N11 C13 C11 165.3(8) . . . . ? N22 C11 C13 N35 2.8(9) . . . . ? N4 C11 C13 N35 -117.3(8) . . . . ? N22 C11 C13 N11 122.2(8) . . . . ? N4 C11 C13 N11 2.1(9) . . . . ? C22 N9 C14 N27 -110.6(8) . . . . ? C27 N9 C14 N27 85.8(10) . . . . ? C22 N9 C14 C12 0.6(9) . . . . ? C27 N9 C14 C12 -162.9(7) . . . . ? C46 N27 C14 N9 117.5(8) . . . . ? C41 N27 C14 N9 -85.5(9) . . . . ? C46 N27 C14 C12 6.6(9) . . . . ? C41 N27 C14 C12 163.6(7) . . . . ? N26 C12 C14 N9 -122.6(7) . . . . ? N12 C12 C14 N9 -3.0(8) . . . . ? N26 C12 C14 N27 -3.5(8) . . . . ? N12 C12 C14 N27 116.2(7) . . . . ? C34 N16 C15 N29 115.1(9) . . . . ? C37 N16 C15 N29 -84.5(11) . . . . ? C34 N16 C15 C7 4.1(10) . . . . ? C37 N16 C15 C7 164.5(8) . . . . ? C51 N29 C15 N16 -115.1(9) . . . . ? C60 N29 C15 N16 85.2(11) . . . . ? C51 N29 C15 C7 -3.7(11) . . . . ? C60 N29 C15 C7 -163.4(8) . . . . ? N37 C7 C15 N16 120.6(8) . . . . ? N2 C7 C15 N16 1.6(10) . . . . ? N37 C7 C15 N29 0.6(9) . . . . ? N2 C7 C15 N29 -118.4(8) . . . . ? C25 N1 C16 N23 114.6(8) . . . . ? C33 N1 C16 N23 -92.9(9) . . . . ? C25 N1 C16 C5 2.6(9) . . . . ? C33 N1 C16 C5 155.1(7) . . . . ? C42 N23 C16 N1 -117.4(8) . . . . ? C45 N23 C16 N1 88.6(9) . . . . ? C42 N23 C16 C5 -5.0(9) . . . . ? C45 N23 C16 C5 -158.9(7) . . . . ? N33 C5 C16 N1 122.0(7) . . . . ? N14 C5 C16 N1 1.6(8) . . . . ? N33 C5 C16 N23 2.5(8) . . . . ? N14 C5 C16 N23 -118.0(7) . . . . ? C36 N19 C17 N31 -115.2(9) . . . . ? C39 N19 C17 N31 83.7(10) . . . . ? C36 N19 C17 C10 -4.7(10) . . . . ? C39 N19 C17 C10 -165.8(8) . . . . ? C43 N31 C17 N19 112.4(9) . . . . ? C53 N31 C17 N19 -83.3(10) . . . . ? C43 N31 C17 C10 1.4(10) . . . . ? C53 N31 C17 C10 165.7(8) . . . . ? N17 C10 C17 N19 2.4(9) . . . . ? N30 C10 C17 N19 -118.2(7) . . . . ? N17 C10 C17 N31 121.9(7) . . . . ? N30 C10 C17 N31 1.4(9) . . . . ? C56 N34 C18 N6 -118.4(9) . . . . ? C52 N34 C18 N6 88.8(10) . . . . ? C56 N34 C18 C2 -6.7(10) . . . . ? C52 N34 C18 C2 -159.5(8) . . . . ? C23 N6 C18 N34 110.6(9) . . . . ? C28 N6 C18 N34 -93.3(10) . . . . ? C23 N6 C18 C2 -1.6(10) . . . . ? C28 N6 C18 C2 154.6(8) . . . . ? N39 C2 C18 N34 6.2(9) . . . . ? N7 C2 C18 N34 -113.4(7) . . . . ? N39 C2 C18 N6 125.7(7) . . . . ? N7 C2 C18 N6 6.0(9) . . . . ? C59 N40 C19 N18 115.8(9) . . . . ? C52 N40 C19 N18 -90.8(11) . . . . ? C59 N40 C19 C20 3.3(11) . . . . ? C52 N40 C19 C20 156.7(8) . . . . ? C38 N18 C19 N40 -117.3(9) . . . . ? C28 N18 C19 N40 85.7(11) . . . . ? C38 N18 C19 C20 -3.7(11) . . . . ? C28 N18 C19 C20 -160.7(8) . . . . ? C59 N38 C20 N5 -117.0(9) . . . . ? C47 N38 C20 N5 91.2(10) . . . . ? C59 N38 C20 C19 -4.5(11) . . . . ? C47 N38 C20 C19 -156.3(8) . . . . ? C38 N5 C20 N38 114.6(9) . . . . ? C40 N5 C20 N38 -87.2(11) . . . . ? C38 N5 C20 C19 2.8(11) . . . . ? C40 N5 C20 C19 161.0(8) . . . . ? N40 C19 C20 N38 0.7(9) . . . . ? N18 C19 C20 N38 -120.4(8) . . . . ? N40 C19 C20 N5 121.5(8) . . . . ? N18 C19 C20 N5 0.5(10) . . . . ? C33 N3 C21 O1 -18.1(13) . . . . ? C4 N3 C21 O1 -173.7(8) . . . . ? C33 N3 C21 N8 161.1(7) . . . . ? C4 N3 C21 N8 5.5(9) . . . . ? C1 N8 C21 O1 175.7(8) . . . . ? C27 N8 C21 O1 11.4(13) . . . . ? C1 N8 C21 N3 -3.5(9) . . . . ? C27 N8 C21 N3 -167.9(7) . . . . ? C27 N9 C22 O3 -13.7(13) . . . . ? C14 N9 C22 O3 -177.3(8) . . . . ? C27 N9 C22 N12 165.7(7) . . . . ? C14 N9 C22 N12 2.1(10) . . . . ? C29 N12 C22 O3 21.4(13) . . . . ? C12 N12 C22 O3 175.1(8) . . . . ? C29 N12 C22 N9 -158.0(7) . . . . ? C12 N12 C22 N9 -4.3(10) . . . . ? C28 N6 C23 O4 21.7(14) . . . . ? C18 N6 C23 O4 177.7(8) . . . . ? C28 N6 C23 N7 -160.0(8) . . . . ? C18 N6 C23 N7 -3.9(10) . . . . ? C26 N7 C23 O4 -18.6(14) . . . . ? C2 N7 C23 O4 -173.4(9) . . . . ? C26 N7 C23 N6 163.0(8) . . . . ? C2 N7 C23 N6 8.3(10) . . . . ? C9 N13 C24 O9 -177.3(8) . . . . ? C37 N13 C24 O9 -17.5(14) . . . . ? C9 N13 C24 N10 3.8(10) . . . . ? C37 N13 C24 N10 163.6(7) . . . . ? C35 N10 C24 O9 17.8(14) . . . . ? C3 N10 C24 O9 176.3(8) . . . . ? C35 N10 C24 N13 -163.2(8) . . . . ? C3 N10 C24 N13 -4.8(10) . . . . ? C31 N14 C25 O2 -17.1(14) . . . . ? C5 N14 C25 O2 -172.8(8) . . . . ? C31 N14 C25 N1 163.0(7) . . . . ? C5 N14 C25 N1 7.3(10) . . . . ? C16 N1 C25 O2 173.9(8) . . . . ? C33 N1 C25 O2 20.9(13) . . . . ? C16 N1 C25 N14 -6.1(9) . . . . ? C33 N1 C25 N14 -159.1(7) . . . . ? C30 N11 C26 N7 -117.1(9) . . . . ? C13 N11 C26 N7 81.4(11) . . . . ? C23 N7 C26 N11 125.6(9) . . . . ? C2 N7 C26 N11 -82.4(10) . . . . ? C21 N8 C27 N9 -116.0(9) . . . . ? C1 N8 C27 N9 81.2(10) . . . . ? C22 N9 C27 N8 115.1(9) . . . . ? C14 N9 C27 N8 -83.0(10) . . . . ? C23 N6 C28 N18 -124.5(9) . . . . ? C18 N6 C28 N18 81.4(10) . . . . ? C38 N18 C28 N6 129.0(9) . . . . ? C19 N18 C28 N6 -75.8(11) . . . . ? C22 N12 C29 N2 -131.8(8) . . . . ? C12 N12 C29 N2 77.2(10) . . . . ? C34 N2 C29 N12 131.6(9) . . . . ? C7 N2 C29 N12 -78.1(11) . . . . ? C26 N11 C30 O5 9.7(15) . . . . ? C13 N11 C30 O5 173.1(9) . . . . ? C26 N11 C30 N4 -169.3(8) . . . . ? C13 N11 C30 N4 -5.9(11) . . . . ? C35 N4 C30 O5 -18.5(15) . . . . ? C11 N4 C30 O5 -171.6(9) . . . . ? C35 N4 C30 N11 160.5(8) . . . . ? C11 N4 C30 N11 7.4(11) . . . . ? C36 N17 C31 N14 -117.6(9) . . . . ? C10 N17 C31 N14 81.5(11) . . . . ? C25 N14 C31 N17 125.3(9) . . . . ? C5 N14 C31 N17 -81.4(10) . . . . ? C40 N15 C32 O6 -17.7(14) . . . . ? C8 N15 C32 O6 -177.9(8) . . . . ? C40 N15 C32 N20 163.9(8) . . . . ? C8 N15 C32 N20 3.8(10) . . . . ? C39 N20 C32 O6 17.7(13) . . . . ? C6 N20 C32 O6 171.0(8) . . . . ? C39 N20 C32 N15 -164.0(7) . . . . ? C6 N20 C32 N15 -10.6(10) . . . . ? C25 N1 C33 N3 -130.1(8) . . . . ? C16 N1 C33 N3 79.7(10) . . . . ? C21 N3 C33 N1 131.7(8) . . . . ? C4 N3 C33 N1 -75.5(10) . . . . ? C29 N2 C34 O8 -15.7(15) . . . . ? C7 N2 C34 O8 -169.3(9) . . . . ? C29 N2 C34 N16 163.5(8) . . . . ? C7 N2 C34 N16 9.9(11) . . . . ? C37 N16 C34 O8 10.2(15) . . . . ? C15 N16 C34 O8 170.4(9) . . . . ? C37 N16 C34 N2 -169.0(8) . . . . ? C15 N16 C34 N2 -8.8(11) . . . . ? C24 N10 C35 N4 -125.3(9) . . . . ? C3 N10 C35 N4 78.2(11) . . . . ? C30 N4 C35 N10 126.8(9) . . . . ? C11 N4 C35 N10 -83.0(11) . . . . ? C17 N19 C36 O10 -175.3(10) . . . . ? C39 N19 C36 O10 -13.8(15) . . . . ? C17 N19 C36 N17 5.2(11) . . . . ? C39 N19 C36 N17 166.8(8) . . . . ? C10 N17 C36 O10 177.1(10) . . . . ? C31 N17 C36 O10 14.3(16) . . . . ? C10 N17 C36 N19 -3.4(11) . . . . ? C31 N17 C36 N19 -166.3(8) . . . . ? C24 N13 C37 N16 118.7(9) . . . . ? C9 N13 C37 N16 -83.5(10) . . . . ? C34 N16 C37 N13 -120.0(9) . . . . ? C15 N16 C37 N13 81.9(11) . . . . ? C40 N5 C38 O7 15.5(14) . . . . ? C20 N5 C38 O7 174.4(9) . . . . ? C40 N5 C38 N18 -164.0(8) . . . . ? C20 N5 C38 N18 -5.2(10) . . . . ? C28 N18 C38 O7 -16.5(14) . . . . ? C19 N18 C38 O7 -174.0(9) . . . . ? C28 N18 C38 N5 163.1(8) . . . . ? C19 N18 C38 N5 5.6(10) . . . . ? C32 N20 C39 N19 -125.1(9) . . . . ? C6 N20 C39 N19 84.1(10) . . . . ? C36 N19 C39 N20 116.0(10) . . . . ? C17 N19 C39 N20 -84.5(10) . . . . ? C32 N15 C40 N5 122.3(9) . . . . ? C8 N15 C40 N5 -79.7(11) . . . . ? C38 N5 C40 N15 -129.4(9) . . . . ? C20 N5 C40 N15 74.1(12) . . . . ? C46 N27 C41 N24 -122.8(8) . . . . ? C14 N27 C41 N24 83.0(9) . . . . ? C44 N24 C41 N27 120.6(9) . . . . ? C1 N24 C41 N27 -83.0(10) . . . . ? C16 N23 C42 O11 -174.2(8) . . . . ? C45 N23 C42 O11 -19.9(13) . . . . ? C16 N23 C42 N33 5.5(9) . . . . ? C45 N23 C42 N33 159.9(7) . . . . ? C5 N33 C42 O11 176.1(8) . . . . ? C50 N33 C42 O11 14.9(14) . . . . ? C5 N33 C42 N23 -3.7(10) . . . . ? C50 N33 C42 N23 -164.9(7) . . . . ? C50 N30 C43 O15 -12.9(15) . . . . ? C10 N30 C43 O15 -173.9(9) . . . . ? C50 N30 C43 N31 165.7(8) . . . . ? C10 N30 C43 N31 4.7(10) . . . . ? C17 N31 C43 O15 174.8(9) . . . . ? C53 N31 C43 O15 11.0(15) . . . . ? C17 N31 C43 N30 -3.8(11) . . . . ? C53 N31 C43 N30 -167.6(8) . . . . ? C1 N24 C44 O12 -172.3(9) . . . . ? C41 N24 C44 O12 -13.5(14) . . . . ? C1 N24 C44 N21 6.8(10) . . . . ? C41 N24 C44 N21 165.7(7) . . . . ? C4 N21 C44 O12 173.4(8) . . . . ? C45 N21 C44 O12 19.2(13) . . . . ? C4 N21 C44 N24 -5.7(9) . . . . ? C45 N21 C44 N24 -159.9(7) . . . . ? C44 N21 C45 N23 -128.2(8) . . . . ? C4 N21 C45 N23 80.3(10) . . . . ? C42 N23 C45 N21 131.8(8) . . . . ? C16 N23 C45 N21 -76.4(10) . . . . ? C12 N26 C46 O14 -176.7(8) . . . . ? C57 N26 C46 O14 -21.7(14) . . . . ? C12 N26 C46 N27 4.9(10) . . . . ? C57 N26 C46 N27 160.0(8) . . . . ? C41 N27 C46 O14 17.7(13) . . . . ? C14 N27 C46 O14 174.3(8) . . . . ? C41 N27 C46 N26 -163.9(7) . . . . ? C14 N27 C46 N26 -7.3(9) . . . . ? C59 N38 C47 N28 129.5(11) . . . . ? C20 N38 C47 N28 -81.4(12) . . . . ? C58 N28 C47 N38 -136.5(9) . . . . ? C8 N28 C47 N38 79.0(12) . . . . ? C13 N35 C48 O13 -172.9(10) . . . . ? C55 N35 C48 O13 -15.2(17) . . . . ? C13 N35 C48 N22 5.9(11) . . . . ? C55 N35 C48 N22 163.6(9) . . . . ? C54 N22 C48 O13 12.0(16) . . . . ? C11 N22 C48 O13 175.1(10) . . . . ? C54 N22 C48 N35 -166.8(9) . . . . ? C11 N22 C48 N35 -3.8(11) . . . . ? C54 N25 C49 O17 -21.4(14) . . . . ? C3 N25 C49 O17 -173.4(9) . . . . ? C54 N25 C49 N32 160.5(8) . . . . ? C3 N25 C49 N32 8.5(10) . . . . ? C60 N32 C49 O17 17.5(15) . . . . ? C9 N32 C49 O17 173.1(9) . . . . ? C60 N32 C49 N25 -164.5(8) . . . . ? C9 N32 C49 N25 -8.8(10) . . . . ? C43 N30 C50 N33 121.4(9) . . . . ? C10 N30 C50 N33 -79.9(11) . . . . ? C42 N33 C50 N30 -120.4(9) . . . . ? C5 N33 C50 N30 80.4(10) . . . . ? C60 N29 C51 O18 -11.6(17) . . . . ? C15 N29 C51 O18 -171.8(10) . . . . ? C60 N29 C51 N37 165.6(9) . . . . ? C15 N29 C51 N37 5.5(12) . . . . ? C7 N37 C51 O18 172.3(10) . . . . ? C57 N37 C51 O18 14.3(16) . . . . ? C7 N37 C51 N29 -5.0(12) . . . . ? C57 N37 C51 N29 -163.0(9) . . . . ? C56 N34 C52 N40 133.4(10) . . . . ? C18 N34 C52 N40 -76.3(12) . . . . ? C59 N40 C52 N34 -129.0(10) . . . . ? C19 N40 C52 N34 80.0(12) . . . . ? C58 N36 C53 N31 106.7(10) . . . . ? C6 N36 C53 N31 -82.9(11) . . . . ? C43 N31 C53 N36 -114.4(10) . . . . ? C17 N31 C53 N36 83.1(11) . . . . ? C49 N25 C54 N22 126.2(9) . . . . ? C3 N25 C54 N22 -84.5(10) . . . . ? C48 N22 C54 N25 -121.1(10) . . . . ? C11 N22 C54 N25 77.7(11) . . . . ? C56 N39 C55 N35 -110.6(10) . . . . ? C2 N39 C55 N35 83.4(11) . . . . ? C48 N35 C55 N39 119.7(10) . . . . ? C13 N35 C55 N39 -84.9(12) . . . . ? C2 N39 C56 O19 178.0(10) . . . . ? C55 N39 C56 O19 10.8(16) . . . . ? C2 N39 C56 N34 0.0(11) . . . . ? C55 N39 C56 N34 -167.2(8) . . . . ? C52 N34 C56 O19 -20.2(16) . . . . ? C18 N34 C56 O19 -173.5(10) . . . . ? C52 N34 C56 N39 157.8(8) . . . . ? C18 N34 C56 N39 4.5(11) . . . . ? C51 N37 C57 N26 -125.8(10) . . . . ? C7 N37 C57 N26 78.5(11) . . . . ? C46 N26 C57 N37 127.4(9) . . . . ? C12 N26 C57 N37 -79.4(11) . . . . ? C6 N36 C58 O16 -176.9(9) . . . . ? C53 N36 C58 O16 -5.6(15) . . . . ? C6 N36 C58 N28 3.5(11) . . . . ? C53 N36 C58 N28 174.8(8) . . . . ? C8 N28 C58 O16 169.6(9) . . . . ? C47 N28 C58 O16 21.4(15) . . . . ? C8 N28 C58 N36 -10.8(11) . . . . ? C47 N28 C58 N36 -159.0(8) . . . . ? C19 N40 C59 O20 175.4(11) . . . . ? C52 N40 C59 O20 21.3(18) . . . . ? C19 N40 C59 N38 -6.2(12) . . . . ? C52 N40 C59 N38 -160.3(9) . . . . ? C20 N38 C59 O20 -174.8(11) . . . . ? C47 N38 C59 O20 -23.7(18) . . . . ? C20 N38 C59 N40 6.7(12) . . . . ? C47 N38 C59 N40 157.9(9) . . . . ? C49 N32 C60 N29 -124.6(10) . . . . ? C9 N32 C60 N29 82.1(12) . . . . ? C51 N29 C60 N32 119.8(11) . . . . ? C15 N29 C60 N32 -82.0(12) . . . . ? C3A N3A C1A O1A -179.89(19) . . . . ? C3A N3A C1A N2A -0.2(3) . . . . ? C2A N2A C1A N3A 0.2(3) . . . . ? C2A N2A C1A O1A 179.92(15) . . . . ? C3A N1A C2A N1B -179.3(10) . . . . ? C3A N1A C2A N2A 0.0(2) . . . . ? C1A N2A C2A N1A -0.1(2) . . . . ? C1A N2A C2A N1B 179.2(10) . . . . ? C2A N1A C3A N3A 0.0(3) . . . . ? C2A N1A C3A N1C 168.4(14) . . . . ? C2A N1A C3A N1D -158.3(13) . . . . ? C1A N3A C3A N1A 0.1(3) . . . . ? C1A N3A C3A N1C -168.3(14) . . . . ? C1A N3A C3A N1D 158.8(13) . . . . ? N1A C2A N1B C1B 2.2(17) . . . . ? N2A C2A N1B C1B -177.2(11) . . . . ? C2A N1B C1B C2B -141.0(13) . . . . ? C2A N1B C1B C6B 43.1(19) . . . . ? N1B C1B C2B C3B 179.1(12) . . . . ? C6B C1B C2B C3B -5(2) . . . . ? C1B C2B C3B C4B 4(2) . . . . ? C2B C3B C4B C5B -2(2) . . . . ? C2B C3B C4B C7B -175.3(13) . . . . ? C7B C4B C5B C6B 172.4(17) . . . . ? C3B C4B C5B C6B 0(3) . . . . ? C4B C5B C6B C1B -1(3) . . . . ? N1B C1B C6B C5B 179.4(14) . . . . ? C2B C1B C6B C5B 4(2) . . . . ? C5B C4B C7B N2B 34(3) . . . . ? C3B C4B C7B N2B -153.2(15) . . . . ? N1A C3A N1C C1C 3(2) . . . . ? N3A C3A N1C C1C 172.4(12) . . . . ? N1D C3A N1C C1C -95(3) . . . . ? C3A N1C C1C C2C -56.0(18) . . . . ? C3A N1C C1C C6C 123.9(18) . . . . ? N1C C1C C2C C3C 180.0(3) . . . . ? C6C C1C C2C C3C 0.0(4) . . . . ? C1C C2C C3C C4C -0.1(6) . . . . ? C2C C3C C4C C5C 0.2(9) . . . . ? C2C C3C C4C C7C 179.7(5) . . . . ? C7C C4C C5C C6C -179.7(7) . . . . ? C3C C4C C5C C6C -0.3(10) . . . . ? C4C C5C C6C C1C 0.3(9) . . . . ? N1C C1C C6C C5C 179.9(4) . . . . ? C2C C1C C6C C5C -0.1(7) . . . . ? C5C C4C C7C N2C 129(2) . . . . ? C3C C4C C7C N2C -51(2) . . . . ? N1A C3A N1D C1D -19(2) . . . . ? N3A C3A N1D C1D -179.9(12) . . . . ? N1C C3A N1D C1D 78(2) . . . . ? C3A N1D C1D C2D -44.9(19) . . . . ? C3A N1D C1D C6D 135.1(19) . . . . ? N1D C1D C2D C3D -179.9(3) . . . . ? C6D C1D C2D C3D 0.1(4) . . . . ? C1D C2D C3D C4D -0.3(6) . . . . ? C2D C3D C4D C5D 0.6(9) . . . . ? C2D C3D C4D C7D 179.9(5) . . . . ? C7D C4D C5D C6D -179.8(7) . . . . ? C3D C4D C5D C6D -0.8(10) . . . . ? C4D C5D C6D C1D 0.5(9) . . . . ? N1D C1D C6D C5D 179.8(4) . . . . ? C2D C1D C6D C5D -0.2(7) . . . . ? C5D C4D C7D N2D -48(2) . . . . ? C3D C4D C7D N2D 132.6(18) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H3A O26W 0.87 1.91 2.76(3) 162.9 2 N3A H3A O28W 0.87 2.24 2.80(4) 121.8 2 N1B H1B O17 0.87 2.32 2.844(12) 118.5 2 N1B H1B O1 0.87 2.32 3.055(12) 143.0 . N2B H2B1 O28W 0.90 1.85 2.71(4) 160.7 . N2B H2B1 O23W 0.90 2.27 3.09(6) 150.7 . N2B H2B2 O17W 0.90 2.06 2.95(3) 170.5 . N2B H2B3 O12 0.90 1.97 2.813(18) 155.7 . N2E H2E1 O12 0.90 2.06 2.91(3) 156.1 . N2E H2E2 O16W 0.90 2.17 2.97(4) 147.3 . N2E H2E3 O11 0.90 2.07 2.88(6) 148.8 . N1C H1C O9 0.87 2.25 3.03(2) 148.6 . N2C H2C1 O18 0.90 1.94 2.40(2) 109.8 . N2C H2C2 N1A 0.90 2.34 3.01(2) 130.9 2_545 N2C H2C3 O18W 0.90 1.81 2.70(4) 171.5 . N1D H1D O9 0.87 2.43 3.054(17) 129.1 . N2D H2D1 O22W 0.90 2.50 3.05(3) 120.2 . N2D H2D2 O19 0.90 2.35 3.07(2) 137.2 . N2D H2D3 O35W 0.90 2.48 3.21(3) 139.2 . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.711 _refine_diff_density_min -0.559 _refine_diff_density_rms 0.083 _exptl_crystal_id 'Isaacs CB10+' _diffrn_measurement_total_frames-CCD 1868 _diffrn_measurement_details NFRAMES=606,606,606,50 _diffrn_measurement_frame_width-CCD 0.3 _diffrn_detector_distance-CCD 4.99 _diffrn_source_voltage 20 _diffrn_source_current 5 _diffrn_measurement_frame_time-CCD 45 _diffrn_measurement_total_time-CCD 27.1 _diffrn_measurement_frame_size-CCD 512 _diffrn_orient_matrix_type standard _diffrn_orient_matrix_UB_11 -0.0055687 _diffrn_orient_matrix_UB_12 -0.0545091 _diffrn_orient_matrix_UB_13 -0.0002200 _diffrn_orient_matrix_UB_21 -0.0140331 _diffrn_orient_matrix_UB_22 0.0010215 _diffrn_orient_matrix_UB_23 0.0255032 _diffrn_orient_matrix_UB_31 -0.0574571 _diffrn_orient_matrix_UB_32 0.0051749 _diffrn_orient_matrix_UB_33 -0.0067174 _symmetry_space_group_name_Hall '-P 2yn' _diffrn_measurement_specimen_support 'glass capillary' _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker Smart1000' #_______________________________________________________________________________ # _publ_section_references ; Bruker (1999). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, Germany. Spek, A. L. (1990). Acta Cryst., A46, C-34. ; # Attachment '1297cor.cif' data_1297 _database_code_depnum_ccdc_archive 'CCDC 697165' _audit_creation_method 'SHELXL-97 & ZCIF' _chemical_name_systematic ; Cucurbit[10]uril tetraicosa-hydrate ; _chemical_name_common 'Cucurbit(10)uril tetraicosa-hydrate' _chemical_formula_moiety '3(C60 H60 N40 O20), 72(H2 O)' _chemical_formula_sum 'C180 H324 N120 O132' _chemical_formula_weight 6281.59 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 Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.170(3) _cell_length_b 21.265(3) _cell_length_c 23.329(4) _cell_angle_alpha 71.062(3) _cell_angle_beta 67.767(3) _cell_angle_gamma 75.432(3) _cell_volume 9095(2) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 4602 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 22.1 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.147 _exptl_crystal_density_method not_measured _exptl_crystal_F_000 3300 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.717 _exptl_absorpt_correction_T_max 0.974 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; Crystal was placed in mother liquid in 0.3 mm glass capillary and data collection was perfomed at room temperature as crystal cracks on the colling down and becomes not suitable for diffraction experiment. Even in such condition crystal decomposes and it was not possible to collect more than 90% of independent reflections. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'three-circle diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 21365 _diffrn_reflns_av_R_equivalents 0.1133 _diffrn_reflns_av_sigmaI/netI 0.1348 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 22.46 _reflns_number_total 21365 _reflns_number_gt 11972 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSHEL (Bruker, 1999)' _computing_publication_material SHELXL-97 _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. Ordered water molecules (19 in the cell) were refined (including hydrogen atoms). Disordered water molecules were treated using SQUEEZE precedure (Spek, 1990): Electrons count in the void is equivalent to ~53 water molecules giving total composition 3CB10*72H2O z=1 or CB10*24H2O z=3. Independent confirmation of water content (e.g. using TGA) was not possible due to the low stability of crystals which start loosing solvent even at room temperature. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.03P)^2^+13.3P], P=(max(Fo^2^,0)+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00245(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 21365 _refine_ls_number_parameters 1772 _refine_ls_number_restraints 91 _refine_ls_R_factor_all 0.1174 _refine_ls_R_factor_gt 0.0870 _refine_ls_wR_factor_ref 0.2088 _refine_ls_wR_factor_gt 0.1976 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _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 N10A N 0.10588(19) 0.0630(2) 0.56549(19) 0.0554(11) Uani 1 1 d . . . C11A C 0.0707(3) 0.0907(3) 0.6217(2) 0.0577(14) Uani 1 1 d . . . H11A H 0.0212 0.0878 0.6389 0.069 Uiso 1 1 calc R . . N12A N 0.1027(2) 0.0637(3) 0.6702(2) 0.0714(14) Uani 1 1 d . . . C13A C 0.1336(2) 0.1101(3) 0.5121(2) 0.0552(14) Uani 1 1 d . . . O13A O 0.16162(17) 0.10204(19) 0.45760(17) 0.0679(10) Uani 1 1 d . . . C14A C 0.1294(3) 0.1136(4) 0.6769(3) 0.0798(18) Uani 1 1 d . . . O14A O 0.1541(2) 0.1038(3) 0.7206(2) 0.1115(16) Uani 1 1 d . . . N15A N 0.1253(2) 0.1690(2) 0.52828(19) 0.0580(12) Uani 1 1 d . . . C16A C 0.0848(3) 0.1643(3) 0.5944(3) 0.0649(16) Uani 1 1 d . . . H16A H 0.0418 0.1961 0.5988 0.078 Uiso 1 1 calc R . . N17A N 0.1220(2) 0.1696(3) 0.6322(2) 0.0768(14) Uani 1 1 d . . . C18A C 0.1318(3) 0.2318(3) 0.4808(3) 0.0710(16) Uani 1 1 d . . . H18A H 0.0882 0.2613 0.4903 0.085 Uiso 1 1 calc R . . H18B H 0.1412 0.2241 0.4394 0.085 Uiso 1 1 calc R . . C19A C 0.1308(3) 0.2347(3) 0.6353(3) 0.092(2) Uani 1 1 d . . . H19A H 0.0883 0.2657 0.6363 0.111 Uiso 1 1 calc R . . H19B H 0.1399 0.2288 0.6747 0.111 Uiso 1 1 calc R . . N20A N 0.1871(2) 0.2659(2) 0.4766(2) 0.0656(12) Uani 1 1 d . . . C21A C 0.1785(3) 0.3012(3) 0.5231(3) 0.0760(18) Uani 1 1 d . . . H21A H 0.1345 0.3314 0.5302 0.091 Uiso 1 1 calc R . . N22A N 0.1872(2) 0.2634(3) 0.5810(2) 0.0792(15) Uani 1 1 d . . . C23A C 0.2388(3) 0.2846(3) 0.4206(3) 0.0539(14) Uani 1 1 d . . . O23A O 0.25248(17) 0.26680(17) 0.37228(17) 0.0620(10) Uani 1 1 d . . . C24A C 0.2440(3) 0.2747(3) 0.5882(3) 0.0724(17) Uani 1 1 d . . . O24A O 0.2624(2) 0.2495(3) 0.6354(2) 0.1043(15) Uani 1 1 d . . . N25A N 0.2725(2) 0.3246(2) 0.4294(2) 0.0583(11) Uani 1 1 d . . . C26A C 0.2396(2) 0.3422(3) 0.4895(3) 0.0622(15) Uani 1 1 d . . . H26A H 0.2239 0.3907 0.4836 0.075 Uiso 1 1 calc R . . N27A N 0.2781(2) 0.3166(2) 0.5333(2) 0.0639(12) Uani 1 1 d . . . C28A C 0.3202(2) 0.3644(3) 0.3750(3) 0.0608(15) Uani 1 1 d . . . H28A H 0.3013 0.4117 0.3705 0.073 Uiso 1 1 calc R . . H28B H 0.3248 0.3532 0.3364 0.073 Uiso 1 1 calc R . . C29A C 0.3261(3) 0.3526(3) 0.5348(3) 0.0757(17) Uani 1 1 d . . . H29A H 0.3333 0.3351 0.5761 0.091 Uiso 1 1 calc R . . H29B H 0.3058 0.3995 0.5308 0.091 Uiso 1 1 calc R . . N30A N 0.3887(2) 0.35328(19) 0.38169(19) 0.0535(11) Uani 1 1 d . . . C31A C 0.4028(2) 0.3855(3) 0.4198(2) 0.0546(14) Uani 1 1 d . . . H31A H 0.3778 0.4314 0.4168 0.065 Uiso 1 1 calc R . . N32A N 0.3933(2) 0.3487(2) 0.4844(2) 0.0594(12) Uani 1 1 d . . . C33A C 0.4469(3) 0.3338(2) 0.3349(3) 0.0557(14) Uani 1 1 d . . . O33A O 0.44864(18) 0.31031(19) 0.29366(18) 0.0734(11) Uani 1 1 d . . . C34A C 0.4528(3) 0.3344(3) 0.5001(3) 0.0574(14) Uani 1 1 d . . . O34A O 0.45731(19) 0.3096(2) 0.55391(18) 0.0771(11) Uani 1 1 d . . . N35A N 0.50219(19) 0.3463(2) 0.34474(19) 0.0539(11) Uani 1 1 d . . . C36A C 0.4809(2) 0.3851(2) 0.3915(2) 0.0508(13) Uani 1 1 d . . . H36A H 0.4924 0.4308 0.3714 0.061 Uiso 1 1 calc R . . N37A N 0.50401(19) 0.3541(2) 0.4448(2) 0.0541(11) Uani 1 1 d . . . C38A C 0.5676(2) 0.3520(3) 0.2918(2) 0.0656(16) Uani 1 1 d . . . H38A H 0.5655 0.3362 0.2581 0.079 Uiso 1 1 calc R . . H38B H 0.5738 0.3989 0.2745 0.079 Uiso 1 1 calc R . . C39A C 0.5700(3) 0.3621(3) 0.4468(3) 0.0649(15) Uani 1 1 d . . . H39A H 0.5762 0.4090 0.4289 0.078 Uiso 1 1 calc R . . H39B H 0.5684 0.3499 0.4912 0.078 Uiso 1 1 calc R . . N40A N 0.6262(2) 0.3142(2) 0.3111(2) 0.0624(12) Uani 1 1 d . . . C41A C 0.6579(2) 0.3384(3) 0.3429(2) 0.0579(14) Uani 1 1 d . . . H41A H 0.6598 0.3867 0.3254 0.070 Uiso 1 1 calc R . . N42A N 0.62939(19) 0.3211(2) 0.4116(2) 0.0556(11) Uani 1 1 d . . . C43A C 0.6722(3) 0.2700(3) 0.2770(3) 0.0752(17) Uani 1 1 d . . . O43A O 0.6616(2) 0.2473(2) 0.2412(2) 0.0978(14) Uani 1 1 d . . . C44A C 0.6755(2) 0.2792(3) 0.4406(2) 0.0530(13) Uani 1 1 d . . . O44A O 0.66630(17) 0.26251(17) 0.49764(17) 0.0613(10) Uani 1 1 d . . . N45A N 0.7325(2) 0.2577(3) 0.2906(2) 0.0782(15) Uani 1 1 d . . . C46A C 0.7297(3) 0.2976(3) 0.3312(3) 0.0709(17) Uani 1 1 d . . . H46A H 0.7649 0.3274 0.3094 0.085 Uiso 1 1 calc R . . N47A N 0.7325(2) 0.2616(2) 0.3940(2) 0.0618(12) Uani 1 1 d . . . C48A C 0.7967(3) 0.2265(4) 0.2504(3) 0.095(2) Uani 1 1 d . . . H48A H 0.7877 0.2186 0.2157 0.114 Uiso 1 1 calc R . . H48B H 0.8302 0.2575 0.2315 0.114 Uiso 1 1 calc R . . C49A C 0.7962(2) 0.2271(3) 0.4080(3) 0.0642(15) Uani 1 1 d . . . H49A H 0.8313 0.2564 0.3851 0.077 Uiso 1 1 calc R . . H49B H 0.7879 0.2191 0.4535 0.077 Uiso 1 1 calc R . . N50A N 0.8256(2) 0.1639(3) 0.2853(2) 0.0734(14) Uani 1 1 d . . . C51A C 0.8637(3) 0.1599(3) 0.3259(2) 0.0648(16) Uani 1 1 d . . . H51A H 0.8969 0.1918 0.3056 0.078 Uiso 1 1 calc R . . N52A N 0.82216(19) 0.1642(2) 0.39097(19) 0.0578(12) Uani 1 1 d . . . C53A C 0.8365(3) 0.1074(4) 0.2678(3) 0.0766(19) Uani 1 1 d . . . O53A O 0.8136(2) 0.0978(3) 0.2308(2) 0.1095(16) Uani 1 1 d . . . C54A C 0.8329(2) 0.1066(3) 0.4341(2) 0.0565(14) Uani 1 1 d . . . O54A O 0.80698(17) 0.09776(19) 0.49315(17) 0.0692(11) Uani 1 1 d . . . N55A N 0.8779(2) 0.0586(2) 0.2999(2) 0.0695(13) Uani 1 1 d . . . C56A C 0.9010(2) 0.0852(3) 0.3363(2) 0.0600(15) Uani 1 1 d . . . H56A H 0.9513 0.0825 0.3210 0.072 Uiso 1 1 calc R . . N57A N 0.8742(2) 0.0586(2) 0.40406(19) 0.0564(11) Uani 1 1 d . . . C58A C 0.9145(3) -0.0035(3) 0.2799(3) 0.0770(18) Uani 1 1 d . . . H58A H 0.9034 -0.0040 0.2433 0.092 Uiso 1 1 calc R . . H58B H 0.9638 -0.0034 0.2664 0.092 Uiso 1 1 calc R . . C59A C 0.9100(3) -0.0024(3) 0.4368(2) 0.0588(14) Uani 1 1 d . . . H59A H 0.9593 -0.0020 0.4174 0.071 Uiso 1 1 calc R . . H59B H 0.8976 -0.0022 0.4812 0.071 Uiso 1 1 calc R . . N10B N 1.16988(19) -0.0552(2) 1.26107(19) 0.0523(11) Uani 1 1 d . . . C11B C 1.2400(2) -0.0391(2) 1.2293(2) 0.0515(13) Uani 1 1 d . . . H11B H 1.2686 -0.0574 1.2573 0.062 Uiso 1 1 calc R . . N12B N 1.2732(2) -0.0552(2) 1.1676(2) 0.0566(12) Uani 1 1 d . . . C13B C 1.1222(2) 0.0004(3) 1.2666(2) 0.0506(13) Uani 1 1 d . . . O13B O 1.05987(16) -0.00026(18) 1.29740(17) 0.0670(10) Uani 1 1 d . . . C14B C 1.2838(2) 0.0000(3) 1.1188(3) 0.0559(14) Uani 1 1 d . . . O14B O 1.3162(2) 0.00037(19) 1.06130(18) 0.0833(13) Uani 1 1 d . . . N15B N 1.15285(18) 0.0556(2) 1.23344(18) 0.0483(11) Uani 1 1 d . . . C16B C 1.2279(2) 0.0388(2) 1.2094(2) 0.0503(13) Uani 1 1 d . . . H16B H 1.2506 0.0578 1.2282 0.060 Uiso 1 1 calc R . . N17B N 1.2559(2) 0.0559(2) 1.14037(19) 0.0541(11) Uani 1 1 d . . . C18B C 1.1187(2) 0.1222(2) 1.2409(2) 0.0555(14) Uani 1 1 d . . . H18C H 1.0734 0.1185 1.2730 0.067 Uiso 1 1 calc R . . H18D H 1.1450 0.1401 1.2566 0.067 Uiso 1 1 calc R . . C19B C 1.2722(2) 0.1209(2) 1.1024(3) 0.0607(15) Uani 1 1 d . . . H19C H 1.3072 0.1167 1.0619 0.073 Uiso 1 1 calc R . . H19D H 1.2915 0.1391 1.1242 0.073 Uiso 1 1 calc R . . N20B N 1.11078(18) 0.16858(19) 1.18295(18) 0.0492(11) Uani 1 1 d . . . C21B C 1.1652(2) 0.2047(2) 1.1358(2) 0.0471(12) Uani 1 1 d . . . H21B H 1.1898 0.2204 1.1554 0.057 Uiso 1 1 calc R . . N22B N 1.21186(18) 0.1684(2) 1.08961(19) 0.0526(11) Uani 1 1 d . . . C23B C 1.0471(3) 0.1979(3) 1.1760(3) 0.0618(15) Uani 1 1 d . . . O23B O 0.99164(17) 0.1777(2) 1.21172(18) 0.0753(12) Uani 1 1 d . . . C24B C 1.2112(3) 0.2003(3) 1.0298(3) 0.0591(14) Uani 1 1 d . . . O24B O 1.25096(19) 0.1843(2) 0.98007(18) 0.0789(12) Uani 1 1 d . . . N25B N 1.05672(19) 0.2523(2) 1.1252(2) 0.0614(13) Uani 1 1 d . . . C26B C 1.1279(2) 0.2632(3) 1.0959(2) 0.0534(14) Uani 1 1 d . . . H26B H 1.1338 0.3068 1.0976 0.064 Uiso 1 1 calc R . . N27B N 1.15923(18) 0.2539(2) 1.03184(19) 0.0534(11) Uani 1 1 d . . . C28B C 1.0009(3) 0.3061(3) 1.1157(2) 0.0685(16) Uani 1 1 d . . . H28C H 0.9585 0.2947 1.1498 0.082 Uiso 1 1 calc R . . H28D H 1.0104 0.3469 1.1188 0.082 Uiso 1 1 calc R . . C29B C 1.1586(3) 0.3092(3) 0.9768(2) 0.0633(15) Uani 1 1 d . . . H29C H 1.1966 0.2988 0.9401 0.076 Uiso 1 1 calc R . . H29D H 1.1663 0.3487 0.9841 0.076 Uiso 1 1 calc R . . N30B N 0.99076(19) 0.3188(2) 1.05482(19) 0.0565(12) Uani 1 1 d . . . C31B C 1.0321(2) 0.3605(3) 0.9984(2) 0.0587(14) Uani 1 1 d . . . H31B H 1.0415 0.3983 1.0078 0.070 Uiso 1 1 calc R . . N32B N 1.0953(2) 0.3249(2) 0.9618(2) 0.0620(12) Uani 1 1 d . . . C33B C 0.9284(3) 0.3197(3) 1.0504(3) 0.0591(15) Uani 1 1 d . . . O33B O 0.88081(19) 0.2932(2) 1.09526(19) 0.0808(12) Uani 1 1 d . . . C34B C 1.0937(3) 0.3270(3) 0.9043(3) 0.0655(15) Uani 1 1 d . . . O34B O 1.1400(2) 0.3041(2) 0.86221(19) 0.0903(13) Uani 1 1 d . . . N35B N 0.9274(2) 0.3535(2) 0.9913(2) 0.0618(12) Uani 1 1 d . . . C36B C 0.9888(2) 0.3849(3) 0.9523(2) 0.0604(15) Uani 1 1 d . . . H36B H 0.9781 0.4341 0.9398 0.073 Uiso 1 1 calc R . . N37B N 1.0303(2) 0.3581(2) 0.8985(2) 0.0676(13) Uani 1 1 d . . . C38B C 0.8627(3) 0.3804(3) 0.9775(3) 0.0733(17) Uani 1 1 d . . . H38C H 0.8581 0.4290 0.9641 0.088 Uiso 1 1 calc R . . H38D H 0.8245 0.3680 1.0164 0.088 Uiso 1 1 calc R . . C39B C 1.0172(3) 0.3844(4) 0.8386(3) 0.0812(19) Uani 1 1 d . . . H39C H 1.0592 0.3747 0.8046 0.097 Uiso 1 1 calc R . . H39D H 1.0053 0.4329 0.8307 0.097 Uiso 1 1 calc R . . N40B N 0.8585(2) 0.3557(2) 0.9275(2) 0.0599(12) Uani 1 1 d . . . C41B C 0.8902(3) 0.3856(3) 0.8616(3) 0.0615(15) Uani 1 1 d . . . H41B H 0.8843 0.4347 0.8524 0.074 Uiso 1 1 calc R . . N42B N 0.9620(2) 0.3570(2) 0.8361(2) 0.0613(12) Uani 1 1 d . . . C43B C 0.8047(3) 0.3252(3) 0.9369(3) 0.0628(15) Uani 1 1 d . . . O43B O 0.76452(19) 0.3008(2) 0.98950(19) 0.0843(13) Uani 1 1 d . . . C44B C 0.9715(3) 0.3227(3) 0.7932(3) 0.0671(16) Uani 1 1 d . . . O44B O 1.0281(2) 0.2961(2) 0.7617(2) 0.0948(14) Uani 1 1 d . . . N45B N 0.8033(2) 0.3259(2) 0.8796(2) 0.0604(12) Uani 1 1 d . . . C46B C 0.8543(3) 0.3626(3) 0.8274(2) 0.0591(14) Uani 1 1 d . . . H46B H 0.8331 0.4009 0.8002 0.071 Uiso 1 1 calc R . . N47B N 0.9104(2) 0.3208(2) 0.7894(2) 0.0632(12) Uani 1 1 d . . . C48B C 0.7436(2) 0.3117(3) 0.8715(3) 0.0633(15) Uani 1 1 d . . . H48C H 0.7080 0.3022 0.9129 0.076 Uiso 1 1 calc R . . H48D H 0.7253 0.3513 0.8442 0.076 Uiso 1 1 calc R . . C49B C 0.9046(3) 0.3076(3) 0.7350(3) 0.0764(18) Uani 1 1 d . . . H49C H 0.9505 0.2960 0.7067 0.092 Uiso 1 1 calc R . . H49D H 0.8828 0.3482 0.7116 0.092 Uiso 1 1 calc R . . N50B N 0.76002(19) 0.2551(2) 0.84371(19) 0.0535(11) Uani 1 1 d . . . C51B C 0.7897(2) 0.2643(3) 0.7756(2) 0.0542(13) Uani 1 1 d . . . H51B H 0.7712 0.3077 0.7521 0.065 Uiso 1 1 calc R . . N52B N 0.8642(2) 0.2528(2) 0.7531(2) 0.0644(13) Uani 1 1 d . . . C53B C 0.7244(2) 0.2017(3) 0.8730(2) 0.0530(14) Uani 1 1 d . . . O53B O 0.69008(19) 0.18597(19) 0.92889(18) 0.0759(12) Uani 1 1 d . . . C54B C 0.8901(3) 0.1984(3) 0.7281(3) 0.0630(15) Uani 1 1 d . . . O54B O 0.95264(18) 0.1784(2) 0.70388(19) 0.0798(12) Uani 1 1 d . . . N55B N 0.73482(19) 0.16881(19) 0.8272(2) 0.0516(11) Uani 1 1 d . . . C56B C 0.7716(2) 0.2051(2) 0.7638(2) 0.0502(13) Uani 1 1 d . . . H56B H 0.7432 0.2204 0.7357 0.060 Uiso 1 1 calc R . . N57B N 0.8368(2) 0.1689(2) 0.7356(2) 0.0553(11) Uani 1 1 d . . . C58B C 0.6904(3) 0.1232(3) 0.8371(3) 0.0671(17) Uani 1 1 d . . . H58C H 0.6666 0.1411 0.8056 0.081 Uiso 1 1 calc R . . H58D H 0.6558 0.1201 0.8791 0.081 Uiso 1 1 calc R . . C59B C 0.8437(3) 0.1223(2) 0.6987(2) 0.0524(13) Uani 1 1 d . . . H59C H 0.8118 0.1400 0.6745 0.063 Uiso 1 1 calc R . . H59D H 0.8900 0.1190 0.6684 0.063 Uiso 1 1 calc R . . N10C N 0.65554(18) -0.05734(19) 0.65353(19) 0.0500(11) Uani 1 1 d . . . C11C C 0.5997(2) -0.0416(3) 0.6285(2) 0.0552(14) Uani 1 1 d . . . H11C H 0.6115 -0.0603 0.5918 0.066 Uiso 1 1 calc R . . N12C N 0.5340(2) -0.0576(2) 0.6754(2) 0.0646(13) Uani 1 1 d . . . C13C C 0.6804(3) -0.0009(2) 0.6485(2) 0.0493(13) Uani 1 1 d . . . O13C O 0.73109(16) -0.00085(17) 0.66104(17) 0.0597(9) Uani 1 1 d . . . C14C C 0.4869(3) -0.0019(3) 0.6835(3) 0.0694(17) Uani 1 1 d . . . O14C O 0.42587(19) -0.0021(2) 0.7193(2) 0.0904(14) Uani 1 1 d . . . N15C N 0.63821(18) 0.05390(19) 0.62611(19) 0.0504(11) Uani 1 1 d . . . C16C C 0.5877(2) 0.0368(2) 0.6087(2) 0.0533(14) Uani 1 1 d . . . H16C H 0.5941 0.0548 0.5628 0.064 Uiso 1 1 calc R . . N17C N 0.5160(2) 0.0539(2) 0.6483(2) 0.0628(12) Uani 1 1 d . . . C18C C 0.6586(2) 0.1212(2) 0.6009(2) 0.0537(14) Uani 1 1 d . . . H18E H 0.7045 0.1181 0.6022 0.064 Uiso 1 1 calc R . . H18F H 0.6604 0.1381 0.5564 0.064 Uiso 1 1 calc R . . C19C C 0.4774(3) 0.1197(3) 0.6334(3) 0.0658(15) Uani 1 1 d . . . H19E H 0.4287 0.1160 0.6507 0.079 Uiso 1 1 calc R . . H19F H 0.4893 0.1363 0.5873 0.079 Uiso 1 1 calc R . . N20C N 0.61143(18) 0.16824(19) 0.63668(19) 0.0492(10) Uani 1 1 d . . . C21C C 0.5483(2) 0.2037(2) 0.6224(2) 0.0533(13) Uani 1 1 d . . . H21C H 0.5555 0.2177 0.5763 0.064 Uiso 1 1 calc R . . N22C N 0.4892(2) 0.1682(2) 0.6581(2) 0.0582(12) Uani 1 1 d . . . C23C C 0.6326(2) 0.1999(2) 0.6665(2) 0.0493(13) Uani 1 1 d . . . O23C O 0.68588(17) 0.18416(18) 0.67927(18) 0.0691(10) Uani 1 1 d . . . C24C C 0.4388(3) 0.2015(3) 0.6967(3) 0.0592(14) Uani 1 1 d . . . O24C O 0.37987(18) 0.1876(2) 0.7275(2) 0.0776(12) Uani 1 1 d . . . N25C N 0.58274(19) 0.2541(2) 0.68025(19) 0.0535(11) Uani 1 1 d . . . C26C C 0.5300(2) 0.2643(2) 0.6512(2) 0.0494(13) Uani 1 1 d . . . H26C H 0.5298 0.3071 0.6185 0.059 Uiso 1 1 calc R . . N27C N 0.46134(19) 0.2561(2) 0.69810(19) 0.0546(11) Uani 1 1 d . . . C28C C 0.5959(2) 0.3076(3) 0.6980(2) 0.0544(14) Uani 1 1 d . . . H28E H 0.5926 0.3491 0.6652 0.065 Uiso 1 1 calc R . . H28F H 0.6426 0.2974 0.6994 0.065 Uiso 1 1 calc R . . C29C C 0.4151(2) 0.3116(3) 0.7219(3) 0.0637(15) Uani 1 1 d . . . H29E H 0.4202 0.3522 0.6872 0.076 Uiso 1 1 calc R . . H29F H 0.3680 0.3032 0.7355 0.076 Uiso 1 1 calc R . . N30C N 0.54856(18) 0.31751(19) 0.75947(18) 0.0480(10) Uani 1 1 d . . . C31C C 0.4819(2) 0.3581(3) 0.7657(2) 0.0523(13) Uani 1 1 d . . . H31C H 0.4843 0.3984 0.7300 0.063 Uiso 1 1 calc R . . N32C N 0.42703(19) 0.3223(2) 0.77482(19) 0.0532(11) Uani 1 1 d . . . C33C C 0.5725(2) 0.3163(2) 0.8064(2) 0.0490(13) Uani 1 1 d . . . O33C O 0.63090(16) 0.29323(19) 0.80880(17) 0.0672(10) Uani 1 1 d . . . C34C C 0.3777(3) 0.3209(3) 0.8335(2) 0.0536(14) Uani 1 1 d . . . O34C O 0.32257(18) 0.29939(19) 0.85110(18) 0.0721(11) Uani 1 1 d . . . N35C N 0.52000(18) 0.3444(2) 0.85156(19) 0.0513(11) Uani 1 1 d . . . C36C C 0.4610(2) 0.3765(2) 0.8291(2) 0.0483(13) Uani 1 1 d . . . H36C H 0.4523 0.4252 0.8236 0.058 Uiso 1 1 calc R . . N37C N 0.39987(18) 0.3458(2) 0.86792(18) 0.0482(10) Uani 1 1 d . . . C38C C 0.5349(2) 0.3702(3) 0.8947(2) 0.0527(13) Uani 1 1 d . . . H38E H 0.5834 0.3564 0.8909 0.063 Uiso 1 1 calc R . . H38F H 0.5267 0.4190 0.8820 0.063 Uiso 1 1 calc R . . C39C C 0.3513(2) 0.3701(3) 0.9221(2) 0.0554(14) Uani 1 1 d . . . H39E H 0.3447 0.4188 0.9099 0.066 Uiso 1 1 calc R . . H39F H 0.3072 0.3559 0.9329 0.066 Uiso 1 1 calc R . . N40C N 0.49382(18) 0.3474(2) 0.96073(19) 0.0504(10) Uani 1 1 d . . . C41C C 0.4215(2) 0.3779(2) 0.9853(2) 0.0488(13) Uani 1 1 d . . . H41C H 0.4154 0.4266 0.9670 0.059 Uiso 1 1 calc R . . N42C N 0.37274(18) 0.3466(2) 0.97784(18) 0.0494(10) Uani 1 1 d . . . C43C C 0.5225(2) 0.3226(2) 1.0073(2) 0.0503(13) Uani 1 1 d . . . O43C O 0.58292(17) 0.3004(2) 1.00130(17) 0.0707(11) Uani 1 1 d . . . C44C C 0.3285(3) 0.3168(2) 1.0382(2) 0.0502(13) Uani 1 1 d . . . O44C O 0.27874(18) 0.29249(18) 1.04652(17) 0.0661(10) Uani 1 1 d . . . N45C N 0.47192(19) 0.3243(2) 1.06612(19) 0.0527(11) Uani 1 1 d . . . C46C C 0.4073(2) 0.3606(2) 1.0567(2) 0.0477(13) Uani 1 1 d . . . H46C H 0.3930 0.4013 1.0724 0.057 Uiso 1 1 calc R . . N47C N 0.35272(19) 0.31996(19) 1.08359(19) 0.0496(11) Uani 1 1 d . . . C48C C 0.4876(3) 0.3140(3) 1.1245(2) 0.0593(14) Uani 1 1 d . . . H48E H 0.5373 0.3055 1.1147 0.071 Uiso 1 1 calc R . . H48F H 0.4706 0.3550 1.1388 0.071 Uiso 1 1 calc R . . C49C C 0.3095(2) 0.3096(2) 1.1503(2) 0.0499(13) Uani 1 1 d . . . H49E H 0.3003 0.3513 1.1626 0.060 Uiso 1 1 calc R . . H49F H 0.2656 0.2993 1.1543 0.060 Uiso 1 1 calc R . . N50C N 0.45881(19) 0.2602(2) 1.17504(18) 0.0529(11) Uani 1 1 d . . . C51C C 0.3876(2) 0.2676(2) 1.2173(2) 0.0483(12) Uani 1 1 d . . . H51C H 0.3744 0.3104 1.2292 0.058 Uiso 1 1 calc R . . N52C N 0.33828(19) 0.25735(19) 1.19377(18) 0.0481(10) Uani 1 1 d . . . C53C C 0.4979(3) 0.2060(3) 1.2023(2) 0.0531(13) Uani 1 1 d . . . O53C O 0.56070(17) 0.1917(2) 1.17933(19) 0.0794(12) Uani 1 1 d . . . C54C C 0.3053(2) 0.2030(3) 1.2345(2) 0.0500(13) Uani 1 1 d . . . O54C O 0.25605(17) 0.18608(17) 1.22909(17) 0.0653(10) Uani 1 1 d . . . N55C N 0.45775(19) 0.1720(2) 1.2588(2) 0.0545(11) Uani 1 1 d . . . C56C C 0.3873(2) 0.2073(2) 1.2759(2) 0.0536(13) Uani 1 1 d . . . H56C H 0.3752 0.2219 1.3149 0.064 Uiso 1 1 calc R . . N57C N 0.33564(18) 0.17062(19) 1.27983(19) 0.0484(10) Uani 1 1 d . . . C58C C 0.4857(2) 0.1245(3) 1.3056(3) 0.0628(15) Uani 1 1 d . . . H58E H 0.4704 0.1414 1.3434 0.075 Uiso 1 1 calc R . . H58F H 0.5356 0.1206 1.2888 0.075 Uiso 1 1 calc R . . C59C C 0.3041(2) 0.1234(2) 1.3375(2) 0.0538(14) Uani 1 1 d . . . H59E H 0.2597 0.1193 1.3371 0.065 Uiso 1 1 calc R . . H59F H 0.2960 0.1408 1.3737 0.065 Uiso 1 1 calc R . . O1W O 0.4985(4) 0.4961(4) 0.0153(2) 0.0376(16) Uani 0.50 1 d PDU . . H11W H 0.4777(10) 0.519(3) -0.0105(11) 0.045 Uiso 0.50 1 d PD . . H12W H 0.5345(12) 0.477(2) -0.006(2) 0.045 Uiso 0.50 1 d PD . . O2W O 0.65725(16) 0.51215(13) 0.24091(16) 0.0552(9) Uani 1 1 d DU . . H21W H 0.665(2) 0.4911(14) 0.2155(11) 0.066 Uiso 1 1 d D . . H22W H 0.6320(17) 0.502(2) 0.2769(8) 0.066 Uiso 1 1 d D . . O3W O 0.98564(16) 0.14923(19) 0.39947(17) 0.0669(10) Uani 1 1 d DU . . H31W H 1.0147(13) 0.1163(11) 0.405(2) 0.080 Uiso 1 1 d D . . H32W H 1.0018(17) 0.1810(12) 0.3713(17) 0.080 Uiso 1 1 d D . . O4W O 0.57132(19) 0.49375(17) 0.73661(18) 0.0795(12) Uani 1 1 d DU . . H41W H 0.6015(17) 0.4798(17) 0.7080(15) 0.095 Uiso 1 1 d D . . H42W H 0.569(2) 0.5242(14) 0.7501(17) 0.095 Uiso 1 1 d D . . O5W O 0.96477(18) 0.1527(2) 0.5309(2) 0.0822(12) Uani 1 1 d DU . . H51W H 0.9423(16) 0.1890(9) 0.520(3) 0.099 Uiso 1 1 d D . . H52W H 0.9448(14) 0.1210(10) 0.538(3) 0.099 Uiso 1 1 d D . . O6W O 0.5385(2) 0.45313(18) 0.58100(18) 0.0841(12) Uani 1 1 d DU . . H61W H 0.5699(11) 0.469(2) 0.5507(16) 0.101 Uiso 1 1 d D . . H62W H 0.5007(8) 0.458(3) 0.5775(18) 0.101 Uiso 1 1 d D . . O7W O 0.1053(3) 0.5200(2) 0.9322(3) 0.1240(18) Uani 1 1 d DU . . H71W H 0.0894(13) 0.512(2) 0.9089(16) 0.149 Uiso 1 1 d D . . H72W H 0.1364(13) 0.4914(18) 0.941(2) 0.149 Uiso 1 1 d D . . O8W O 0.0928(3) 0.4356(3) 0.1353(3) 0.155(2) Uani 1 1 d DU . . H81W H 0.111(2) 0.437(4) 0.0961(8) 0.186 Uiso 1 1 d D . . H82W H 0.1255(12) 0.419(4) 0.1501(15) 0.186 Uiso 1 1 d D . . O9W O 0.8681(3) 1.0601(3) 0.5854(2) 0.1255(17) Uani 1 1 d DU . . H91W H 0.8454(12) 1.056(2) 0.5651(14) 0.151 Uiso 1 1 d D . . H92W H 0.883(2) 1.0966(12) 0.566(2) 0.151 Uiso 1 1 d D . . O10W O 0.8863(3) 0.9390(3) 0.6130(3) 0.1227(17) Uani 1 1 d DU . . H8W H 0.880(3) 0.9773(9) 0.619(2) 0.147 Uiso 1 1 d D . . H9W H 0.9207(12) 0.9165(19) 0.622(2) 0.147 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N10A 0.037(2) 0.082(3) 0.047(2) -0.026(2) 0.003(2) -0.023(2) C11A 0.038(3) 0.092(4) 0.042(3) -0.023(3) -0.002(2) -0.018(3) N12A 0.052(3) 0.111(4) 0.056(3) -0.033(3) -0.006(2) -0.024(3) C13A 0.026(3) 0.093(4) 0.051(3) -0.031(3) -0.002(2) -0.016(3) O13A 0.052(2) 0.098(3) 0.056(2) -0.032(2) 0.0003(18) -0.027(2) C14A 0.055(3) 0.148(6) 0.055(4) -0.049(4) 0.003(3) -0.047(4) O14A 0.098(3) 0.182(4) 0.081(3) -0.052(3) -0.016(3) -0.061(3) N15A 0.044(2) 0.083(3) 0.047(2) -0.028(2) 0.008(2) -0.031(2) C16A 0.039(3) 0.095(4) 0.062(3) -0.034(3) 0.000(3) -0.019(3) N17A 0.066(3) 0.117(4) 0.053(3) -0.036(3) 0.009(3) -0.048(3) C18A 0.048(3) 0.103(4) 0.080(4) -0.044(3) -0.017(3) -0.019(3) C19A 0.086(4) 0.129(5) 0.075(4) -0.065(4) 0.015(4) -0.050(4) N20A 0.046(2) 0.089(3) 0.073(3) -0.041(3) -0.007(2) -0.022(2) C21A 0.048(3) 0.099(4) 0.093(4) -0.056(4) -0.004(3) -0.021(3) N22A 0.070(3) 0.126(4) 0.050(3) -0.032(3) 0.002(3) -0.050(3) C23A 0.040(3) 0.065(3) 0.058(3) -0.026(3) -0.011(3) -0.005(3) O23A 0.046(2) 0.075(2) 0.065(2) -0.0256(19) -0.0070(18) -0.0167(18) C24A 0.066(4) 0.102(4) 0.062(4) -0.031(3) -0.017(3) -0.029(4) O24A 0.100(3) 0.156(4) 0.067(3) -0.030(3) -0.008(3) -0.063(3) N25A 0.039(2) 0.077(3) 0.069(3) -0.028(2) -0.013(2) -0.023(2) C26A 0.038(3) 0.072(3) 0.083(4) -0.038(3) -0.011(3) -0.009(3) N27A 0.047(3) 0.086(3) 0.063(3) -0.023(2) -0.008(2) -0.028(2) C28A 0.049(3) 0.067(3) 0.073(3) -0.012(3) -0.027(3) -0.016(3) C29A 0.058(3) 0.106(4) 0.073(4) -0.046(3) -0.012(3) -0.016(3) N30A 0.047(2) 0.060(2) 0.060(3) -0.015(2) -0.015(2) -0.021(2) C31A 0.041(3) 0.056(3) 0.067(3) -0.017(3) -0.015(3) -0.009(2) N32A 0.040(2) 0.080(3) 0.060(3) -0.026(2) -0.006(2) -0.018(2) C33A 0.053(3) 0.055(3) 0.058(3) -0.012(3) -0.014(3) -0.020(3) O33A 0.065(2) 0.098(3) 0.076(2) -0.040(2) -0.022(2) -0.023(2) C34A 0.053(3) 0.066(3) 0.060(3) -0.021(3) -0.021(3) -0.006(3) O34A 0.063(2) 0.103(3) 0.067(2) -0.025(2) -0.020(2) -0.014(2) N35A 0.040(2) 0.067(3) 0.061(3) -0.022(2) -0.018(2) -0.008(2) C36A 0.040(3) 0.053(3) 0.066(3) -0.020(3) -0.019(3) -0.009(2) N37A 0.038(2) 0.068(3) 0.059(3) -0.018(2) -0.015(2) -0.012(2) C38A 0.048(3) 0.089(4) 0.055(3) -0.021(3) -0.010(3) -0.008(3) C39A 0.061(3) 0.063(3) 0.082(4) -0.025(3) -0.027(3) -0.011(3) N40A 0.040(2) 0.088(3) 0.063(3) -0.031(2) -0.014(2) -0.003(2) C41A 0.042(3) 0.064(3) 0.062(3) -0.005(3) -0.017(3) -0.013(3) N42A 0.035(2) 0.067(3) 0.059(3) -0.018(2) -0.009(2) -0.005(2) C43A 0.063(4) 0.098(4) 0.064(4) -0.023(3) -0.021(3) -0.006(3) O43A 0.082(3) 0.140(4) 0.091(3) -0.069(3) -0.040(2) 0.021(3) C44A 0.040(3) 0.063(3) 0.050(3) -0.018(3) -0.006(3) -0.007(3) O44A 0.052(2) 0.069(2) 0.057(2) -0.0180(18) -0.0131(18) -0.0048(18) N45A 0.051(3) 0.120(4) 0.059(3) -0.033(3) -0.017(2) 0.007(3) C46A 0.044(3) 0.099(4) 0.059(4) -0.001(3) -0.012(3) -0.026(3) N47A 0.038(2) 0.080(3) 0.058(3) -0.012(2) -0.010(2) -0.008(2) C48A 0.072(4) 0.133(6) 0.048(3) -0.027(4) -0.004(3) 0.023(4) C49A 0.035(3) 0.095(4) 0.066(3) -0.027(3) -0.017(3) -0.005(3) N50A 0.049(3) 0.111(4) 0.052(3) -0.035(3) -0.016(2) 0.019(3) C51A 0.038(3) 0.091(4) 0.051(3) -0.015(3) -0.005(3) -0.004(3) N52A 0.037(2) 0.080(3) 0.042(2) -0.013(2) -0.003(2) -0.002(2) C53A 0.044(3) 0.138(6) 0.043(3) -0.029(4) -0.003(3) -0.015(4) O53A 0.089(3) 0.174(4) 0.085(3) -0.063(3) -0.044(3) 0.013(3) C54A 0.023(2) 0.100(4) 0.042(3) -0.021(3) 0.000(2) -0.015(3) O54A 0.045(2) 0.103(3) 0.054(2) -0.027(2) -0.0093(18) -0.003(2) N55A 0.047(2) 0.107(4) 0.059(3) -0.034(3) -0.014(2) -0.005(3) C56A 0.032(3) 0.092(4) 0.050(3) -0.020(3) -0.005(2) -0.008(3) N57A 0.039(2) 0.080(3) 0.045(2) -0.022(2) -0.004(2) -0.006(2) C58A 0.057(3) 0.126(5) 0.056(3) -0.044(4) -0.004(3) -0.024(4) C59A 0.045(3) 0.080(4) 0.058(3) -0.027(3) -0.015(3) -0.009(3) N10B 0.033(2) 0.060(3) 0.055(2) -0.016(2) 0.002(2) -0.016(2) C11B 0.032(3) 0.071(3) 0.050(3) -0.021(3) -0.003(2) -0.013(2) N12B 0.039(2) 0.056(3) 0.061(3) -0.019(2) 0.005(2) -0.011(2) C13B 0.034(3) 0.060(3) 0.052(3) -0.020(3) -0.002(2) -0.009(3) O13B 0.0299(19) 0.083(2) 0.077(2) -0.029(2) 0.0028(18) -0.0109(18) C14B 0.035(3) 0.070(4) 0.051(3) -0.016(3) 0.002(3) -0.012(3) O14B 0.079(3) 0.085(3) 0.060(2) -0.026(2) 0.013(2) -0.015(2) N15B 0.028(2) 0.060(3) 0.049(2) -0.018(2) 0.0028(18) -0.012(2) C16B 0.031(3) 0.056(3) 0.062(3) -0.020(2) -0.009(2) -0.008(2) N17B 0.040(2) 0.057(3) 0.050(3) -0.015(2) 0.006(2) -0.012(2) C18B 0.036(3) 0.061(3) 0.060(3) -0.022(3) -0.002(2) -0.003(3) C19B 0.035(3) 0.061(3) 0.068(4) -0.010(3) -0.001(3) -0.010(3) N20B 0.029(2) 0.060(2) 0.043(2) -0.002(2) -0.0026(19) -0.009(2) C21B 0.036(3) 0.061(3) 0.044(3) -0.021(2) -0.006(2) -0.009(2) N22B 0.031(2) 0.061(2) 0.057(3) -0.019(2) -0.001(2) -0.009(2) C23B 0.048(3) 0.082(4) 0.055(3) -0.024(3) -0.012(3) -0.007(3) O23B 0.0312(19) 0.110(3) 0.064(2) -0.010(2) 0.0031(19) -0.021(2) C24B 0.050(3) 0.063(3) 0.065(4) -0.012(3) -0.014(3) -0.022(3) O24B 0.063(2) 0.100(3) 0.057(2) -0.035(2) 0.013(2) -0.017(2) N25B 0.027(2) 0.079(3) 0.060(3) -0.009(2) -0.008(2) -0.002(2) C26B 0.027(3) 0.073(3) 0.055(3) -0.020(3) -0.001(2) -0.011(2) N27B 0.030(2) 0.072(3) 0.050(2) -0.012(2) -0.0041(19) -0.012(2) C28B 0.050(3) 0.093(4) 0.052(3) -0.019(3) -0.013(3) 0.004(3) C29B 0.046(3) 0.084(4) 0.052(3) -0.008(3) -0.008(3) -0.020(3) N30B 0.034(2) 0.080(3) 0.050(2) -0.009(2) -0.014(2) -0.009(2) C31B 0.051(3) 0.073(3) 0.062(3) -0.016(3) -0.026(3) -0.014(3) N32B 0.038(2) 0.090(3) 0.057(3) -0.023(2) -0.012(2) -0.007(2) C33B 0.050(3) 0.071(3) 0.049(3) -0.010(3) -0.010(3) -0.011(3) O33B 0.049(2) 0.118(3) 0.067(3) -0.023(2) -0.004(2) -0.022(2) C34B 0.050(3) 0.089(4) 0.060(4) -0.018(3) -0.014(3) -0.022(3) O34B 0.057(2) 0.147(4) 0.069(3) -0.046(3) -0.003(2) -0.022(3) N35B 0.042(2) 0.085(3) 0.065(3) -0.032(2) -0.015(2) -0.007(2) C36B 0.044(3) 0.084(4) 0.054(3) -0.014(3) -0.014(3) -0.019(3) N37B 0.049(3) 0.106(3) 0.051(3) -0.016(3) -0.013(2) -0.027(3) C38B 0.049(3) 0.109(4) 0.077(4) -0.042(3) -0.028(3) -0.001(3) C39B 0.055(3) 0.139(5) 0.060(3) -0.020(4) -0.020(3) -0.038(4) N40B 0.039(2) 0.089(3) 0.057(3) -0.030(2) -0.010(2) -0.012(2) C41B 0.052(3) 0.071(3) 0.070(3) -0.028(3) -0.023(3) -0.005(3) N42B 0.041(2) 0.091(3) 0.061(3) -0.024(2) -0.016(2) -0.020(2) C43B 0.038(3) 0.086(4) 0.074(4) -0.040(3) -0.018(3) 0.002(3) O43B 0.047(2) 0.144(4) 0.063(2) -0.039(2) 0.001(2) -0.031(2) C44B 0.047(3) 0.092(4) 0.064(4) -0.018(3) -0.013(3) -0.023(3) O44B 0.049(2) 0.149(4) 0.091(3) -0.065(3) 0.000(2) -0.013(3) N45B 0.046(2) 0.088(3) 0.059(3) -0.036(2) -0.009(2) -0.019(2) C46B 0.058(3) 0.067(3) 0.058(3) -0.020(3) -0.020(3) -0.013(3) N47B 0.046(3) 0.088(3) 0.062(3) -0.036(2) -0.004(2) -0.021(2) C48B 0.038(3) 0.088(4) 0.075(3) -0.047(3) -0.010(3) -0.006(3) C49B 0.056(3) 0.109(4) 0.070(4) -0.047(3) 0.008(3) -0.036(3) N50B 0.031(2) 0.074(3) 0.054(3) -0.032(2) 0.004(2) -0.011(2) C51B 0.033(3) 0.068(3) 0.066(3) -0.027(3) -0.008(3) -0.014(2) N52B 0.034(2) 0.086(3) 0.075(3) -0.041(3) 0.010(2) -0.030(2) C53B 0.029(3) 0.072(3) 0.047(3) -0.017(3) 0.000(2) -0.005(3) O53B 0.057(2) 0.091(3) 0.061(2) -0.026(2) 0.006(2) -0.010(2) C54B 0.048(3) 0.079(4) 0.065(3) -0.037(3) -0.004(3) -0.015(3) O54B 0.038(2) 0.112(3) 0.093(3) -0.058(2) 0.002(2) -0.015(2) N55B 0.034(2) 0.055(2) 0.062(3) -0.021(2) -0.002(2) -0.014(2) C56B 0.029(3) 0.068(3) 0.053(3) -0.023(3) -0.005(2) -0.007(2) N57B 0.036(2) 0.066(3) 0.066(3) -0.032(2) 0.001(2) -0.016(2) C58B 0.037(3) 0.062(3) 0.083(4) -0.030(3) 0.009(3) -0.004(3) C59B 0.047(3) 0.062(3) 0.040(3) -0.020(2) 0.002(2) -0.013(3) N10C 0.033(2) 0.051(2) 0.066(3) -0.014(2) -0.016(2) -0.007(2) C11C 0.042(3) 0.071(3) 0.056(3) -0.023(3) -0.011(3) -0.013(3) N12C 0.039(2) 0.065(3) 0.087(3) -0.016(2) -0.016(2) -0.014(2) C13C 0.041(3) 0.053(3) 0.044(3) -0.014(2) -0.001(2) -0.008(3) O13C 0.0400(19) 0.069(2) 0.075(2) -0.0196(18) -0.0192(18) -0.0132(17) C14C 0.038(3) 0.073(4) 0.096(4) -0.016(3) -0.022(3) -0.013(3) O14C 0.040(2) 0.100(3) 0.115(3) -0.027(3) -0.004(2) -0.014(2) N15C 0.031(2) 0.053(2) 0.064(3) -0.013(2) -0.013(2) -0.008(2) C16C 0.038(3) 0.066(3) 0.052(3) -0.015(3) -0.009(2) -0.009(3) N17C 0.037(2) 0.063(3) 0.087(3) -0.019(2) -0.017(2) -0.009(2) C18C 0.038(3) 0.053(3) 0.053(3) -0.012(2) 0.003(2) -0.008(2) C19C 0.040(3) 0.076(4) 0.089(4) -0.035(3) -0.024(3) 0.002(3) N20C 0.029(2) 0.058(2) 0.059(2) -0.024(2) -0.0078(19) -0.0007(19) C21C 0.049(3) 0.069(3) 0.045(3) -0.022(2) -0.010(2) -0.010(3) N22C 0.035(2) 0.070(3) 0.071(3) -0.031(2) -0.003(2) -0.018(2) C23C 0.030(3) 0.066(3) 0.049(3) -0.017(3) -0.008(2) -0.007(3) O23C 0.0393(19) 0.083(2) 0.096(3) -0.039(2) -0.0255(19) -0.0002(19) C24C 0.042(3) 0.076(4) 0.061(3) -0.027(3) -0.011(3) -0.008(3) O24C 0.039(2) 0.104(3) 0.091(3) -0.041(2) -0.001(2) -0.022(2) N25C 0.034(2) 0.070(3) 0.062(3) -0.027(2) -0.013(2) -0.007(2) C26C 0.038(3) 0.059(3) 0.048(3) -0.018(2) -0.007(2) -0.006(2) N27C 0.034(2) 0.076(3) 0.056(2) -0.034(2) -0.005(2) -0.005(2) C28C 0.033(3) 0.074(3) 0.056(3) -0.023(3) -0.005(2) -0.014(3) C29C 0.036(3) 0.092(4) 0.068(3) -0.038(3) -0.017(3) 0.005(3) N30C 0.030(2) 0.068(3) 0.051(2) -0.028(2) -0.0102(19) -0.0017(19) C31C 0.035(3) 0.064(3) 0.056(3) -0.016(3) -0.011(2) -0.008(3) N32C 0.038(2) 0.073(3) 0.055(2) -0.025(2) -0.014(2) -0.009(2) C33C 0.037(3) 0.051(3) 0.053(3) -0.014(2) -0.009(2) -0.006(2) O33C 0.0356(19) 0.095(3) 0.074(2) -0.032(2) -0.0174(18) -0.0003(19) C34C 0.040(3) 0.063(3) 0.050(3) -0.019(3) -0.005(3) -0.004(3) O34C 0.043(2) 0.100(3) 0.080(3) -0.039(2) -0.0048(19) -0.022(2) N35C 0.030(2) 0.071(3) 0.055(2) -0.024(2) -0.0096(19) -0.005(2) C36C 0.042(3) 0.055(3) 0.044(3) -0.012(2) -0.009(2) -0.011(2) N37C 0.028(2) 0.073(3) 0.043(2) -0.021(2) 0.0007(19) -0.017(2) C38C 0.034(3) 0.071(3) 0.046(3) -0.012(3) 0.001(2) -0.021(3) C39C 0.028(2) 0.078(3) 0.060(3) -0.029(3) -0.008(2) -0.001(3) N40C 0.029(2) 0.069(3) 0.055(2) -0.023(2) -0.009(2) -0.007(2) C41C 0.036(3) 0.052(3) 0.059(3) -0.020(2) -0.010(2) -0.008(2) N42C 0.030(2) 0.069(3) 0.052(2) -0.021(2) -0.009(2) -0.012(2) C43C 0.041(3) 0.061(3) 0.049(3) -0.011(2) -0.012(3) -0.014(3) O43C 0.0336(19) 0.104(3) 0.068(2) -0.023(2) -0.0125(18) -0.006(2) C44C 0.039(3) 0.055(3) 0.056(3) -0.022(2) -0.010(3) -0.003(3) O44C 0.043(2) 0.090(3) 0.074(2) -0.025(2) -0.0125(19) -0.029(2) N45C 0.036(2) 0.075(3) 0.050(2) -0.015(2) -0.010(2) -0.021(2) C46C 0.035(3) 0.052(3) 0.057(3) -0.022(2) -0.005(2) -0.014(2) N47C 0.036(2) 0.059(2) 0.052(2) -0.015(2) -0.007(2) -0.016(2) C48C 0.047(3) 0.088(4) 0.048(3) -0.014(3) -0.008(3) -0.035(3) C49C 0.034(3) 0.062(3) 0.045(3) -0.009(2) -0.002(2) -0.014(2) N50C 0.036(2) 0.079(3) 0.041(2) -0.013(2) -0.004(2) -0.021(2) C51C 0.040(3) 0.060(3) 0.049(3) -0.022(2) -0.004(2) -0.021(2) N52C 0.035(2) 0.060(2) 0.044(2) -0.006(2) -0.0059(19) -0.017(2) C53C 0.044(3) 0.072(3) 0.049(3) -0.020(3) -0.008(3) -0.023(3) O53C 0.033(2) 0.114(3) 0.083(3) -0.028(2) -0.0057(19) -0.016(2) C54C 0.033(3) 0.067(3) 0.043(3) -0.015(3) -0.004(2) -0.008(3) O54C 0.0444(19) 0.074(2) 0.078(2) -0.0055(19) -0.0245(19) -0.0219(19) N55C 0.034(2) 0.059(3) 0.067(3) -0.010(2) -0.014(2) -0.012(2) C56C 0.039(3) 0.065(3) 0.059(3) -0.026(3) -0.009(2) -0.009(3) N57C 0.031(2) 0.055(2) 0.059(3) -0.013(2) -0.008(2) -0.018(2) C58C 0.038(3) 0.072(4) 0.077(4) -0.007(3) -0.017(3) -0.024(3) C59C 0.035(3) 0.060(3) 0.058(3) -0.017(3) -0.001(2) -0.013(3) O1W 0.045(2) 0.035(2) 0.045(3) -0.012(2) -0.013(2) -0.0285(18) O2W 0.0442(17) 0.0211(15) 0.077(2) 0.0215(15) -0.0261(16) -0.0005(14) O3W 0.0444(18) 0.102(2) 0.064(2) -0.0310(19) -0.0094(17) -0.0273(18) O4W 0.077(2) 0.061(2) 0.084(2) 0.0568(17) -0.0417(18) -0.0567(18) O5W 0.052(2) 0.120(3) 0.076(2) -0.027(2) -0.0194(18) -0.014(2) O6W 0.149(3) 0.0415(18) 0.070(2) -0.0197(16) -0.049(2) 0.002(2) O7W 0.146(4) 0.086(3) 0.126(3) -0.055(2) -0.008(3) -0.015(3) O8W 0.182(4) 0.115(3) 0.174(4) -0.041(3) -0.049(3) -0.038(3) O9W 0.117(3) 0.166(4) 0.120(3) -0.058(3) -0.049(3) -0.020(3) O10W 0.109(3) 0.159(4) 0.114(3) -0.027(3) -0.050(3) -0.031(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N10A C13A 1.353(6) . ? N10A C59A 1.432(6) 2_656 ? N10A C11A 1.471(6) . ? C11A N12A 1.426(6) . ? C11A C16A 1.546(8) . ? C11A H11A 0.9800 . ? N12A C14A 1.394(8) . ? N12A C58A 1.439(7) 2_656 ? C13A O13A 1.231(6) . ? C13A N15A 1.375(7) . ? C14A O14A 1.253(7) . ? C14A N17A 1.324(8) . ? N15A C18A 1.430(7) . ? N15A C16A 1.438(6) . ? C16A N17A 1.431(7) . ? C16A H16A 0.9800 . ? N17A C19A 1.469(7) . ? C18A N20A 1.484(7) . ? C18A H18A 0.9700 . ? C18A H18B 0.9700 . ? C19A N22A 1.457(7) . ? C19A H19A 0.9700 . ? C19A H19B 0.9700 . ? N20A C23A 1.365(6) . ? N20A C21A 1.444(7) . ? C21A N22A 1.382(8) . ? C21A C26A 1.550(8) . ? C21A H21A 0.9800 . ? N22A C24A 1.362(7) . ? C23A O23A 1.214(6) . ? C23A N25A 1.342(6) . ? C24A O24A 1.220(7) . ? C24A N27A 1.356(7) . ? N25A C26A 1.436(7) . ? N25A C28A 1.452(6) . ? C26A N27A 1.432(7) . ? C26A H26A 0.9800 . ? N27A C29A 1.433(7) . ? C28A N30A 1.469(6) . ? C28A H28A 0.9700 . ? C28A H28B 0.9700 . ? C29A N32A 1.467(6) . ? C29A H29A 0.9700 . ? C29A H29B 0.9700 . ? N30A C33A 1.380(6) . ? N30A C31A 1.431(6) . ? C31A N32A 1.416(6) . ? C31A C36A 1.530(6) . ? C31A H31A 0.9800 . ? N32A C34A 1.379(6) . ? C33A O33A 1.205(6) . ? C33A N35A 1.376(6) . ? C34A O34A 1.224(6) . ? C34A N37A 1.354(6) . ? N35A C36A 1.450(6) . ? N35A C38A 1.466(6) . ? C36A N37A 1.409(6) . ? C36A H36A 0.9800 . ? N37A C39A 1.469(6) . ? C38A N40A 1.438(6) . ? C38A H38A 0.9700 . ? C38A H38B 0.9700 . ? C39A N42A 1.466(6) . ? C39A H39A 0.9700 . ? C39A H39B 0.9700 . ? N40A C43A 1.380(7) . ? N40A C41A 1.438(7) . ? C41A N42A 1.436(6) . ? C41A C46A 1.521(7) . ? C41A H41A 0.9800 . ? N42A C44A 1.370(6) . ? C43A O43A 1.198(7) . ? C43A N45A 1.373(7) . ? C44A O44A 1.211(6) . ? C44A N47A 1.350(6) . ? N45A C46A 1.441(8) . ? N45A C48A 1.466(7) . ? C46A N47A 1.432(7) . ? C46A H46A 0.9800 . ? N47A C49A 1.465(6) . ? C48A N50A 1.441(7) . ? C48A H48A 0.9700 . ? C48A H48B 0.9700 . ? C49A N52A 1.435(7) . ? C49A H49A 0.9700 . ? C49A H49B 0.9700 . ? N50A C53A 1.331(8) . ? N50A C51A 1.429(7) . ? C51A N52A 1.459(6) . ? C51A C56A 1.571(7) . ? C51A H51A 0.9800 . ? N52A C54A 1.340(6) . ? C53A O53A 1.226(7) . ? C53A N55A 1.393(7) . ? C54A O54A 1.244(6) . ? C54A N57A 1.361(6) . ? N55A C56A 1.429(7) . ? N55A C58A 1.476(7) . ? C56A N57A 1.430(6) . ? C56A H56A 0.9800 . ? N57A C59A 1.462(6) . ? C58A N12A 1.439(7) 2_656 ? C58A H58A 0.9700 . ? C58A H58B 0.9700 . ? C59A N10A 1.432(6) 2_656 ? C59A H59A 0.9700 . ? C59A H59B 0.9700 . ? N10B C13B 1.353(6) . ? N10B C11B 1.459(6) . ? N10B C59B 1.460(6) 2_757 ? C11B N12B 1.456(6) . ? C11B C16B 1.550(7) . ? C11B H11B 0.9800 . ? N12B C14B 1.340(6) . ? N12B C58B 1.475(6) 2_757 ? C13B O13B 1.243(5) . ? C13B N15B 1.345(6) . ? C14B O14B 1.253(6) . ? C14B N17B 1.349(6) . ? N15B C18B 1.454(6) . ? N15B C16B 1.461(5) . ? C16B N17B 1.444(6) . ? C16B H16B 0.9800 . ? N17B C19B 1.425(6) . ? C18B N20B 1.432(6) . ? C18B H18C 0.9700 . ? C18B H18D 0.9700 . ? C19B N22B 1.479(6) . ? C19B H19C 0.9700 . ? C19B H19D 0.9700 . ? N20B C23B 1.381(6) . ? N20B C21B 1.437(6) . ? C21B N22B 1.442(6) . ? C21B C26B 1.532(6) . ? C21B H21B 0.9800 . ? N22B C24B 1.343(6) . ? C23B O23B 1.241(6) . ? C23B N25B 1.354(6) . ? C24B O24B 1.242(6) . ? C24B N27B 1.370(6) . ? N25B C26B 1.444(6) . ? N25B C28B 1.452(6) . ? C26B N27B 1.445(6) . ? C26B H26B 0.9800 . ? N27B C29B 1.434(6) . ? C28B N30B 1.445(6) . ? C28B H28C 0.9700 . ? C28B H28D 0.9700 . ? C29B N32B 1.443(6) . ? C29B H29C 0.9700 . ? C29B H29D 0.9700 . ? N30B C33B 1.357(6) . ? N30B C31B 1.431(6) . ? C31B N32B 1.463(6) . ? C31B C36B 1.554(7) . ? C31B H31B 0.9800 . ? N32B C34B 1.341(7) . ? C33B O33B 1.238(6) . ? C33B N35B 1.336(6) . ? C34B O34B 1.227(6) . ? C34B N37B 1.373(6) . ? N35B C36B 1.453(6) . ? N35B C38B 1.460(6) . ? C36B N37B 1.432(7) . ? C36B H36B 0.9800 . ? N37B C39B 1.433(7) . ? C38B N40B 1.463(7) . ? C38B H38C 0.9700 . ? C38B H38D 0.9700 . ? C39B N42B 1.458(7) . ? C39B H39C 0.9700 . ? C39B H39D 0.9700 . ? N40B C43B 1.362(7) . ? N40B C41B 1.420(6) . ? C41B N42B 1.455(6) . ? C41B C46B 1.534(7) . ? C41B H41B 0.9800 . ? N42B C44B 1.350(7) . ? C43B O43B 1.232(6) . ? C43B N45B 1.343(7) . ? C44B O44B 1.248(6) . ? C44B N47B 1.343(6) . ? N45B C46B 1.440(6) . ? N45B C48B 1.461(6) . ? C46B N47B 1.474(6) . ? C46B H46B 0.9800 . ? N47B C49B 1.438(7) . ? C48B N50B 1.454(6) . ? C48B H48C 0.9700 . ? C48B H48D 0.9700 . ? C49B N52B 1.475(7) . ? C49B H49C 0.9700 . ? C49B H49D 0.9700 . ? N50B C53B 1.366(6) . ? N50B C51B 1.436(6) . ? C51B N52B 1.444(6) . ? C51B C56B 1.534(7) . ? C51B H51B 0.9800 . ? N52B C54B 1.363(6) . ? C53B O53B 1.208(6) . ? C53B N55B 1.381(7) . ? C54B O54B 1.249(6) . ? C54B N57B 1.353(7) . ? N55B C58B 1.424(7) . ? N55B C56B 1.441(6) . ? C56B N57B 1.428(6) . ? C56B H56B 0.9800 . ? N57B C59B 1.460(6) . ? C58B N12B 1.476(6) 2_757 ? C58B H58C 0.9700 . ? C58B H58D 0.9700 . ? C59B N10B 1.460(6) 2_757 ? C59B H59C 0.9700 . ? C59B H59D 0.9700 . ? N10C C13C 1.381(6) . ? N10C C11C 1.432(6) . ? N10C C59C 1.444(6) 2_657 ? C11C N12C 1.447(6) . ? C11C C16C 1.560(7) . ? C11C H11C 0.9800 . ? N12C C14C 1.358(7) . ? N12C C58C 1.464(6) 2_657 ? C13C O13C 1.216(6) . ? C13C N15C 1.365(6) . ? C14C O14C 1.245(6) . ? C14C N17C 1.346(7) . ? N15C C16C 1.435(6) . ? N15C C18C 1.466(6) . ? C16C N17C 1.472(6) . ? C16C H16C 0.9800 . ? N17C C19C 1.440(6) . ? C18C N20C 1.451(6) . ? C18C H18E 0.9700 . ? C18C H18F 0.9700 . ? C19C N22C 1.441(7) . ? C19C H19E 0.9700 . ? C19C H19F 0.9700 . ? N20C C23C 1.352(6) . ? N20C C21C 1.461(6) . ? C21C N22C 1.450(6) . ? C21C C26C 1.540(7) . ? C21C H21C 0.9800 . ? N22C C24C 1.326(6) . ? C23C O23C 1.213(5) . ? C23C N25C 1.386(6) . ? C24C O24C 1.236(6) . ? C24C N27C 1.376(7) . ? N25C C28C 1.446(6) . ? N25C C26C 1.453(6) . ? C26C N27C 1.463(6) . ? C26C H26C 0.9800 . ? N27C C29C 1.446(6) . ? C28C N30C 1.452(6) . ? C28C H28E 0.9700 . ? C28C H28F 0.9700 . ? C29C N32C 1.445(6) . ? C29C H29E 0.9700 . ? C29C H29F 0.9700 . ? N30C C33C 1.360(6) . ? N30C C31C 1.439(6) . ? C31C N32C 1.457(6) . ? C31C C36C 1.525(7) . ? C31C H31C 0.9800 . ? N32C C34C 1.369(6) . ? C33C O33C 1.226(5) . ? C33C N35C 1.375(6) . ? C34C O34C 1.235(6) . ? C34C N37C 1.353(6) . ? N35C C38C 1.450(6) . ? N35C C36C 1.462(6) . ? C36C N37C 1.440(6) . ? C36C H36C 0.9800 . ? N37C C39C 1.447(6) . ? C38C N40C 1.442(6) . ? C38C H38E 0.9700 . ? C38C H38F 0.9700 . ? C39C N42C 1.434(6) . ? C39C H39E 0.9700 . ? C39C H39F 0.9700 . ? N40C C43C 1.340(6) . ? N40C C41C 1.473(5) . ? C41C N42C 1.448(6) . ? C41C C46C 1.510(7) . ? C41C H41C 0.9800 . ? N42C C44C 1.408(6) . ? C43C O43C 1.218(5) . ? C43C N45C 1.389(6) . ? C44C O44C 1.212(6) . ? C44C N47C 1.365(6) . ? N45C C46C 1.449(6) . ? N45C C48C 1.457(6) . ? C46C N47C 1.442(6) . ? C46C H46C 0.9800 . ? N47C C49C 1.452(6) . ? C48C N50C 1.416(6) . ? C48C H48E 0.9700 . ? C48C H48F 0.9700 . ? C49C N52C 1.425(6) . ? C49C H49E 0.9700 . ? C49C H49F 0.9700 . ? N50C C53C 1.362(6) . ? N50C C51C 1.459(6) . ? C51C N52C 1.436(6) . ? C51C C56C 1.541(7) . ? C51C H51C 0.9800 . ? N52C C54C 1.385(6) . ? C53C O53C 1.230(6) . ? C53C N55C 1.352(6) . ? C54C O54C 1.245(6) . ? C54C N57C 1.350(6) . ? N55C C58C 1.427(6) . ? N55C C56C 1.459(6) . ? C56C N57C 1.454(6) . ? C56C H56C 0.9800 . ? N57C C59C 1.430(6) . ? C58C N12C 1.464(6) 2_657 ? C58C H58E 0.9700 . ? C58C H58F 0.9700 . ? C59C N10C 1.444(6) 2_657 ? C59C H59E 0.9700 . ? C59C H59F 0.9700 . ? O1W H11W 0.830(5) . ? O1W H12W 0.828(5) . ? O2W H21W 0.799(10) . ? O2W H22W 0.799(10) . ? O3W H31W 0.817(10) . ? O3W H32W 0.814(10) . ? O4W H41W 0.808(10) . ? O4W H42W 0.794(10) . ? O5W H51W 0.819(10) . ? O5W H52W 0.825(10) . ? O6W H61W 0.813(10) . ? O6W H62W 0.812(10) . ? O7W H71W 0.821(11) . ? O7W H72W 0.819(10) . ? O8W H81W 0.840(10) . ? O8W H82W 0.836(10) . ? O9W H91W 0.828(10) . ? O9W H92W 0.833(11) . ? O10W H8W 0.835(10) . ? O10W H9W 0.825(11) . ? 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 C13A N10A C59A 122.6(4) . 2_656 ? C13A N10A C11A 112.3(4) . . ? C59A N10A C11A 121.4(4) 2_656 . ? N12A C11A N10A 113.6(4) . . ? N12A C11A C16A 104.0(4) . . ? N10A C11A C16A 102.4(4) . . ? N12A C11A H11A 112.1 . . ? N10A C11A H11A 112.1 . . ? C16A C11A H11A 112.1 . . ? C14A N12A C11A 110.4(5) . . ? C14A N12A C58A 123.2(5) . 2_656 ? C11A N12A C58A 122.2(5) . 2_656 ? O13A C13A N10A 126.1(5) . . ? O13A C13A N15A 125.1(5) . . ? N10A C13A N15A 108.9(4) . . ? O14A C14A N17A 128.3(7) . . ? O14A C14A N12A 122.3(7) . . ? N17A C14A N12A 109.3(5) . . ? C13A N15A C18A 121.3(4) . . ? C13A N15A C16A 111.8(4) . . ? C18A N15A C16A 122.6(4) . . ? N17A C16A N15A 113.9(4) . . ? N17A C16A C11A 103.2(5) . . ? N15A C16A C11A 104.4(4) . . ? N17A C16A H16A 111.6 . . ? N15A C16A H16A 111.6 . . ? C11A C16A H16A 111.6 . . ? C14A N17A C16A 112.8(5) . . ? C14A N17A C19A 121.9(6) . . ? C16A N17A C19A 122.5(6) . . ? N15A C18A N20A 113.9(4) . . ? N15A C18A H18A 108.8 . . ? N20A C18A H18A 108.8 . . ? N15A C18A H18B 108.8 . . ? N20A C18A H18B 108.8 . . ? H18A C18A H18B 107.7 . . ? N22A C19A N17A 112.1(4) . . ? N22A C19A H19A 109.2 . . ? N17A C19A H19A 109.2 . . ? N22A C19A H19B 109.2 . . ? N17A C19A H19B 109.2 . . ? H19A C19A H19B 107.9 . . ? C23A N20A C21A 113.0(4) . . ? C23A N20A C18A 122.0(4) . . ? C21A N20A C18A 122.0(4) . . ? N22A C21A N20A 117.6(5) . . ? N22A C21A C26A 105.0(5) . . ? N20A C21A C26A 102.2(4) . . ? N22A C21A H21A 110.5 . . ? N20A C21A H21A 110.5 . . ? C26A C21A H21A 110.5 . . ? C24A N22A C21A 112.1(5) . . ? C24A N22A C19A 122.2(5) . . ? C21A N22A C19A 122.4(5) . . ? O23A C23A N25A 126.6(5) . . ? O23A C23A N20A 125.8(5) . . ? N25A C23A N20A 107.6(5) . . ? O24A C24A N27A 125.5(6) . . ? O24A C24A N22A 125.7(6) . . ? N27A C24A N22A 108.7(5) . . ? C23A N25A C26A 113.4(4) . . ? C23A N25A C28A 120.5(4) . . ? C26A N25A C28A 122.3(4) . . ? N27A C26A N25A 115.2(4) . . ? N27A C26A C21A 102.0(5) . . ? N25A C26A C21A 103.2(4) . . ? N27A C26A H26A 111.9 . . ? N25A C26A H26A 111.9 . . ? C21A C26A H26A 111.9 . . ? C24A N27A C26A 111.6(4) . . ? C24A N27A C29A 119.3(5) . . ? C26A N27A C29A 122.8(5) . . ? N25A C28A N30A 112.6(4) . . ? N25A C28A H28A 109.1 . . ? N30A C28A H28A 109.1 . . ? N25A C28A H28B 109.1 . . ? N30A C28A H28B 109.1 . . ? H28A C28A H28B 107.8 . . ? N27A C29A N32A 114.4(4) . . ? N27A C29A H29A 108.7 . . ? N32A C29A H29A 108.7 . . ? N27A C29A H29B 108.7 . . ? N32A C29A H29B 108.7 . . ? H29A C29A H29B 107.6 . . ? C33A N30A C31A 113.2(4) . . ? C33A N30A C28A 120.5(4) . . ? C31A N30A C28A 121.9(4) . . ? N32A C31A N30A 115.2(4) . . ? N32A C31A C36A 103.0(4) . . ? N30A C31A C36A 103.7(4) . . ? N32A C31A H31A 111.4 . . ? N30A C31A H31A 111.4 . . ? C36A C31A H31A 111.4 . . ? C34A N32A C31A 112.7(4) . . ? C34A N32A C29A 119.5(4) . . ? C31A N32A C29A 122.3(4) . . ? O33A C33A N35A 127.1(5) . . ? O33A C33A N30A 126.4(5) . . ? N35A C33A N30A 106.5(5) . . ? O34A C34A N37A 127.6(5) . . ? O34A C34A N32A 126.0(5) . . ? N37A C34A N32A 106.4(4) . . ? C33A N35A C36A 112.3(4) . . ? C33A N35A C38A 118.9(4) . . ? C36A N35A C38A 121.3(4) . . ? N37A C36A N35A 114.8(4) . . ? N37A C36A C31A 103.8(4) . . ? N35A C36A C31A 103.3(4) . . ? N37A C36A H36A 111.5 . . ? N35A C36A H36A 111.5 . . ? C31A C36A H36A 111.5 . . ? C34A N37A C36A 113.5(4) . . ? C34A N37A C39A 119.8(4) . . ? C36A N37A C39A 123.5(4) . . ? N40A C38A N35A 112.9(4) . . ? N40A C38A H38A 109.0 . . ? N35A C38A H38A 109.0 . . ? N40A C38A H38B 109.0 . . ? N35A C38A H38B 109.0 . . ? H38A C38A H38B 107.8 . . ? N42A C39A N37A 113.1(4) . . ? N42A C39A H39A 109.0 . . ? N37A C39A H39A 109.0 . . ? N42A C39A H39B 109.0 . . ? N37A C39A H39B 109.0 . . ? H39A C39A H39B 107.8 . . ? C43A N40A C38A 119.6(5) . . ? C43A N40A C41A 111.9(4) . . ? C38A N40A C41A 122.8(4) . . ? N42A C41A N40A 115.0(4) . . ? N42A C41A C46A 102.7(4) . . ? N40A C41A C46A 103.9(5) . . ? N42A C41A H41A 111.6 . . ? N40A C41A H41A 111.6 . . ? C46A C41A H41A 111.6 . . ? C44A N42A C41A 112.8(4) . . ? C44A N42A C39A 120.4(4) . . ? C41A N42A C39A 122.9(4) . . ? O43A C43A N45A 126.3(6) . . ? O43A C43A N40A 126.1(5) . . ? N45A C43A N40A 107.7(5) . . ? O44A C44A N47A 127.2(5) . . ? O44A C44A N42A 125.4(4) . . ? N47A C44A N42A 107.4(4) . . ? C43A N45A C46A 111.8(5) . . ? C43A N45A C48A 120.8(5) . . ? C46A N45A C48A 124.2(5) . . ? N47A C46A N45A 116.4(5) . . ? N47A C46A C41A 104.4(4) . . ? N45A C46A C41A 104.3(5) . . ? N47A C46A H46A 110.5 . . ? N45A C46A H46A 110.5 . . ? C41A C46A H46A 110.5 . . ? C44A N47A C46A 112.3(4) . . ? C44A N47A C49A 120.7(4) . . ? C46A N47A C49A 124.2(4) . . ? N50A C48A N45A 113.0(4) . . ? N50A C48A H48A 109.0 . . ? N45A C48A H48A 109.0 . . ? N50A C48A H48B 109.0 . . ? N45A C48A H48B 109.0 . . ? H48A C48A H48B 107.8 . . ? N52A C49A N47A 114.0(4) . . ? N52A C49A H49A 108.8 . . ? N47A C49A H49A 108.8 . . ? N52A C49A H49B 108.8 . . ? N47A C49A H49B 108.8 . . ? H49A C49A H49B 107.7 . . ? C53A N50A C51A 113.1(5) . . ? C53A N50A C48A 120.7(5) . . ? C51A N50A C48A 123.4(6) . . ? N50A C51A N52A 115.3(4) . . ? N50A C51A C56A 103.5(5) . . ? N52A C51A C56A 102.7(4) . . ? N50A C51A H51A 111.5 . . ? N52A C51A H51A 111.5 . . ? C56A C51A H51A 111.5 . . ? C54A N52A C49A 121.8(4) . . ? C54A N52A C51A 111.4(4) . . ? C49A N52A C51A 122.5(4) . . ? O53A C53A N50A 127.2(6) . . ? O53A C53A N55A 124.2(7) . . ? N50A C53A N55A 108.6(5) . . ? O54A C54A N52A 124.8(5) . . ? O54A C54A N57A 124.8(5) . . ? N52A C54A N57A 110.4(4) . . ? C53A N55A C56A 112.0(5) . . ? C53A N55A C58A 122.6(5) . . ? C56A N55A C58A 121.5(4) . . ? N55A C56A N57A 114.2(5) . . ? N55A C56A C51A 102.5(4) . . ? N57A C56A C51A 103.2(4) . . ? N55A C56A H56A 112.1 . . ? N57A C56A H56A 112.1 . . ? C51A C56A H56A 112.1 . . ? C54A N57A C56A 111.9(4) . . ? C54A N57A C59A 122.4(4) . . ? C56A N57A C59A 120.9(4) . . ? N12A C58A N55A 113.2(4) 2_656 . ? N12A C58A H58A 108.9 2_656 . ? N55A C58A H58A 108.9 . . ? N12A C58A H58B 108.9 2_656 . ? N55A C58A H58B 108.9 . . ? H58A C58A H58B 107.7 . . ? N10A C59A N57A 113.4(4) 2_656 . ? N10A C59A H59A 108.9 2_656 . ? N57A C59A H59A 108.9 . . ? N10A C59A H59B 108.9 2_656 . ? N57A C59A H59B 108.9 . . ? H59A C59A H59B 107.7 . . ? C13B N10B C11B 112.3(4) . . ? C13B N10B C59B 122.8(4) . 2_757 ? C11B N10B C59B 121.4(4) . 2_757 ? N12B C11B N10B 113.3(4) . . ? N12B C11B C16B 102.0(4) . . ? N10B C11B C16B 102.4(4) . . ? N12B C11B H11B 112.7 . . ? N10B C11B H11B 112.7 . . ? C16B C11B H11B 112.7 . . ? C14B N12B C11B 112.1(4) . . ? C14B N12B C58B 124.0(4) . 2_757 ? C11B N12B C58B 121.1(4) . 2_757 ? O13B C13B N15B 125.9(4) . . ? O13B C13B N10B 124.6(5) . . ? N15B C13B N10B 109.5(4) . . ? O14B C14B N12B 125.2(5) . . ? O14B C14B N17B 124.3(5) . . ? N12B C14B N17B 110.5(4) . . ? C13B N15B C18B 122.2(4) . . ? C13B N15B C16B 111.7(4) . . ? C18B N15B C16B 122.5(4) . . ? N17B C16B N15B 113.3(4) . . ? N17B C16B C11B 104.3(4) . . ? N15B C16B C11B 103.5(4) . . ? N17B C16B H16B 111.7 . . ? N15B C16B H16B 111.7 . . ? C11B C16B H16B 111.7 . . ? C14B N17B C19B 122.7(4) . . ? C14B N17B C16B 110.9(4) . . ? C19B N17B C16B 123.5(4) . . ? N20B C18B N15B 113.6(4) . . ? N20B C18B H18C 108.8 . . ? N15B C18B H18C 108.8 . . ? N20B C18B H18D 108.8 . . ? N15B C18B H18D 108.8 . . ? H18C C18B H18D 107.7 . . ? N17B C19B N22B 113.2(4) . . ? N17B C19B H19C 108.9 . . ? N22B C19B H19C 108.9 . . ? N17B C19B H19D 108.9 . . ? N22B C19B H19D 108.9 . . ? H19C C19B H19D 107.8 . . ? C23B N20B C18B 122.8(4) . . ? C23B N20B C21B 112.2(4) . . ? C18B N20B C21B 122.2(4) . . ? N20B C21B N22B 113.5(4) . . ? N20B C21B C26B 103.8(4) . . ? N22B C21B C26B 103.2(4) . . ? N20B C21B H21B 111.9 . . ? N22B C21B H21B 111.9 . . ? C26B C21B H21B 111.9 . . ? C24B N22B C21B 112.2(4) . . ? C24B N22B C19B 121.9(4) . . ? C21B N22B C19B 120.8(4) . . ? O23B C23B N25B 127.3(5) . . ? O23B C23B N20B 124.9(5) . . ? N25B C23B N20B 107.8(5) . . ? O24B C24B N22B 126.0(5) . . ? O24B C24B N27B 124.8(5) . . ? N22B C24B N27B 109.2(5) . . ? C23B N25B C26B 112.9(4) . . ? C23B N25B C28B 122.3(4) . . ? C26B N25B C28B 121.4(4) . . ? N25B C26B N27B 113.9(4) . . ? N25B C26B C21B 103.4(4) . . ? N27B C26B C21B 104.0(4) . . ? N25B C26B H26B 111.7 . . ? N27B C26B H26B 111.7 . . ? C21B C26B H26B 111.7 . . ? C24B N27B C29B 122.0(4) . . ? C24B N27B C26B 110.8(4) . . ? C29B N27B C26B 121.2(4) . . ? N30B C28B N25B 113.6(4) . . ? N30B C28B H28C 108.8 . . ? N25B C28B H28C 108.8 . . ? N30B C28B H28D 108.8 . . ? N25B C28B H28D 108.8 . . ? H28C C28B H28D 107.7 . . ? N27B C29B N32B 114.0(4) . . ? N27B C29B H29C 108.7 . . ? N32B C29B H29C 108.7 . . ? N27B C29B H29D 108.7 . . ? N32B C29B H29D 108.7 . . ? H29C C29B H29D 107.6 . . ? C33B N30B C31B 111.4(4) . . ? C33B N30B C28B 122.1(4) . . ? C31B N30B C28B 120.3(4) . . ? N30B C31B N32B 115.0(4) . . ? N30B C31B C36B 104.3(4) . . ? N32B C31B C36B 102.1(4) . . ? N30B C31B H31B 111.6 . . ? N32B C31B H31B 111.6 . . ? C36B C31B H31B 111.6 . . ? C34B N32B C29B 122.8(4) . . ? C34B N32B C31B 112.1(4) . . ? C29B N32B C31B 122.3(4) . . ? O33B C33B N35B 126.9(5) . . ? O33B C33B N30B 123.8(5) . . ? N35B C33B N30B 109.4(5) . . ? O34B C34B N32B 126.9(5) . . ? O34B C34B N37B 123.1(5) . . ? N32B C34B N37B 110.0(5) . . ? C33B N35B C36B 113.0(4) . . ? C33B N35B C38B 121.5(4) . . ? C36B N35B C38B 120.4(4) . . ? N37B C36B N35B 113.8(5) . . ? N37B C36B C31B 104.6(4) . . ? N35B C36B C31B 101.5(4) . . ? N37B C36B H36B 112.1 . . ? N35B C36B H36B 112.1 . . ? C31B C36B H36B 112.1 . . ? C34B N37B C36B 110.9(4) . . ? C34B N37B C39B 123.8(5) . . ? C36B N37B C39B 120.9(5) . . ? N35B C38B N40B 112.6(4) . . ? N35B C38B H38C 109.1 . . ? N40B C38B H38C 109.1 . . ? N35B C38B H38D 109.1 . . ? N40B C38B H38D 109.1 . . ? H38C C38B H38D 107.8 . . ? N37B C39B N42B 113.5(5) . . ? N37B C39B H39C 108.9 . . ? N42B C39B H39C 108.9 . . ? N37B C39B H39D 108.9 . . ? N42B C39B H39D 108.9 . . ? H39C C39B H39D 107.7 . . ? C43B N40B C41B 111.8(5) . . ? C43B N40B C38B 121.9(4) . . ? C41B N40B C38B 121.1(5) . . ? N40B C41B N42B 113.8(4) . . ? N40B C41B C46B 103.8(4) . . ? N42B C41B C46B 102.7(4) . . ? N40B C41B H41B 111.9 . . ? N42B C41B H41B 111.9 . . ? C46B C41B H41B 111.9 . . ? C44B N42B C41B 112.6(4) . . ? C44B N42B C39B 123.0(4) . . ? C41B N42B C39B 120.5(5) . . ? O43B C43B N45B 126.0(5) . . ? O43B C43B N40B 125.2(5) . . ? N45B C43B N40B 108.8(5) . . ? O44B C44B N47B 124.3(6) . . ? O44B C44B N42B 126.0(5) . . ? N47B C44B N42B 109.7(5) . . ? C43B N45B C46B 112.1(4) . . ? C43B N45B C48B 122.6(4) . . ? C46B N45B C48B 122.3(4) . . ? N45B C46B N47B 114.4(4) . . ? N45B C46B C41B 103.0(4) . . ? N47B C46B C41B 103.6(4) . . ? N45B C46B H46B 111.7 . . ? N47B C46B H46B 111.7 . . ? C41B C46B H46B 111.7 . . ? C44B N47B C49B 122.1(4) . . ? C44B N47B C46B 111.1(4) . . ? C49B N47B C46B 121.0(4) . . ? N50B C48B N45B 112.9(4) . . ? N50B C48B H48C 109.0 . . ? N45B C48B H48C 109.0 . . ? N50B C48B H48D 109.0 . . ? N45B C48B H48D 109.0 . . ? H48C C48B H48D 107.8 . . ? N47B C49B N52B 112.8(5) . . ? N47B C49B H49C 109.0 . . ? N52B C49B H49C 109.0 . . ? N47B C49B H49D 109.0 . . ? N52B C49B H49D 109.0 . . ? H49C C49B H49D 107.8 . . ? C53B N50B C51B 112.6(4) . . ? C53B N50B C48B 121.5(4) . . ? C51B N50B C48B 120.4(4) . . ? N50B C51B N52B 113.8(4) . . ? N50B C51B C56B 103.9(4) . . ? N52B C51B C56B 102.5(4) . . ? N50B C51B H51B 112.0 . . ? N52B C51B H51B 112.0 . . ? C56B C51B H51B 112.0 . . ? C54B N52B C51B 112.2(4) . . ? C54B N52B C49B 121.9(4) . . ? C51B N52B C49B 121.3(4) . . ? O53B C53B N50B 126.2(5) . . ? O53B C53B N55B 126.3(5) . . ? N50B C53B N55B 107.5(4) . . ? O54B C54B N57B 126.1(5) . . ? O54B C54B N52B 125.3(5) . . ? N57B C54B N52B 108.6(4) . . ? C53B N55B C58B 121.2(4) . . ? C53B N55B C56B 112.1(4) . . ? C58B N55B C56B 121.6(5) . . ? N57B C56B N55B 113.2(4) . . ? N57B C56B C51B 104.5(4) . . ? N55B C56B C51B 103.5(4) . . ? N57B C56B H56B 111.7 . . ? N55B C56B H56B 111.7 . . ? C51B C56B H56B 111.7 . . ? C54B N57B C56B 112.1(4) . . ? C54B N57B C59B 122.5(4) . . ? C56B N57B C59B 121.9(4) . . ? N55B C58B N12B 113.5(4) . 2_757 ? N55B C58B H58C 108.9 . . ? N12B C58B H58C 108.9 2_757 . ? N55B C58B H58D 108.9 . . ? N12B C58B H58D 108.9 2_757 . ? H58C C58B H58D 107.7 . . ? N10B C59B N57B 112.8(4) 2_757 . ? N10B C59B H59C 109.0 2_757 . ? N57B C59B H59C 109.0 . . ? N10B C59B H59D 109.0 2_757 . ? N57B C59B H59D 109.0 . . ? H59C C59B H59D 107.8 . . ? C13C N10C C11C 112.8(4) . . ? C13C N10C C59C 121.7(4) . 2_657 ? C11C N10C C59C 122.4(4) . 2_657 ? N10C C11C N12C 115.0(4) . . ? N10C C11C C16C 103.1(4) . . ? N12C C11C C16C 102.9(4) . . ? N10C C11C H11C 111.7 . . ? N12C C11C H11C 111.7 . . ? C16C C11C H11C 111.7 . . ? C14C N12C C11C 112.4(4) . . ? C14C N12C C58C 122.5(4) . 2_657 ? C11C N12C C58C 121.9(4) . 2_657 ? O13C C13C N15C 126.8(5) . . ? O13C C13C N10C 125.7(4) . . ? N15C C13C N10C 107.4(4) . . ? O14C C14C N17C 124.8(5) . . ? O14C C14C N12C 125.0(5) . . ? N17C C14C N12C 110.2(5) . . ? C13C N15C C16C 113.0(4) . . ? C13C N15C C18C 121.5(4) . . ? C16C N15C C18C 121.9(4) . . ? N15C C16C N17C 114.0(4) . . ? N15C C16C C11C 103.2(4) . . ? N17C C16C C11C 103.2(4) . . ? N15C C16C H16C 111.9 . . ? N17C C16C H16C 111.9 . . ? C11C C16C H16C 111.9 . . ? C14C N17C C19C 123.9(4) . . ? C14C N17C C16C 111.2(4) . . ? C19C N17C C16C 121.6(4) . . ? N20C C18C N15C 112.5(4) . . ? N20C C18C H18E 109.1 . . ? N15C C18C H18E 109.1 . . ? N20C C18C H18F 109.1 . . ? N15C C18C H18F 109.1 . . ? H18E C18C H18F 107.8 . . ? N17C C19C N22C 114.3(4) . . ? N17C C19C H19E 108.7 . . ? N22C C19C H19E 108.7 . . ? N17C C19C H19F 108.7 . . ? N22C C19C H19F 108.7 . . ? H19E C19C H19F 107.6 . . ? C23C N20C C18C 121.9(4) . . ? C23C N20C C21C 113.1(4) . . ? C18C N20C C21C 120.8(4) . . ? N22C C21C N20C 114.0(4) . . ? N22C C21C C26C 103.4(4) . . ? N20C C21C C26C 102.6(4) . . ? N22C C21C H21C 112.0 . . ? N20C C21C H21C 112.0 . . ? C26C C21C H21C 112.0 . . ? C24C N22C C19C 122.8(4) . . ? C24C N22C C21C 112.6(4) . . ? C19C N22C C21C 119.8(4) . . ? O23C C23C N20C 126.6(5) . . ? O23C C23C N25C 125.2(5) . . ? N20C C23C N25C 108.1(4) . . ? O24C C24C N22C 127.2(5) . . ? O24C C24C N27C 123.3(5) . . ? N22C C24C N27C 109.5(5) . . ? C23C N25C C28C 122.3(4) . . ? C23C N25C C26C 111.4(4) . . ? C28C N25C C26C 122.2(4) . . ? N25C C26C N27C 113.2(4) . . ? N25C C26C C21C 104.2(4) . . ? N27C C26C C21C 103.1(4) . . ? N25C C26C H26C 111.9 . . ? N27C C26C H26C 111.9 . . ? C21C C26C H26C 111.9 . . ? C24C N27C C29C 123.1(4) . . ? C24C N27C C26C 110.8(4) . . ? C29C N27C C26C 121.8(4) . . ? N25C C28C N30C 113.4(4) . . ? N25C C28C H28E 108.9 . . ? N30C C28C H28E 108.9 . . ? N25C C28C H28F 108.9 . . ? N30C C28C H28F 108.9 . . ? H28E C28C H28F 107.7 . . ? N32C C29C N27C 113.6(4) . . ? N32C C29C H29E 108.8 . . ? N27C C29C H29E 108.8 . . ? N32C C29C H29F 108.8 . . ? N27C C29C H29F 108.8 . . ? H29E C29C H29F 107.7 . . ? C33C N30C C31C 111.2(4) . . ? C33C N30C C28C 120.9(4) . . ? C31C N30C C28C 121.9(4) . . ? N30C C31C N32C 114.7(4) . . ? N30C C31C C36C 104.8(4) . . ? N32C C31C C36C 103.6(4) . . ? N30C C31C H31C 111.1 . . ? N32C C31C H31C 111.1 . . ? C36C C31C H31C 111.1 . . ? C34C N32C C29C 123.5(4) . . ? C34C N32C C31C 110.8(4) . . ? C29C N32C C31C 122.5(4) . . ? O33C C33C N30C 125.9(4) . . ? O33C C33C N35C 125.2(5) . . ? N30C C33C N35C 108.9(4) . . ? O34C C34C N37C 126.8(5) . . ? O34C C34C N32C 124.1(5) . . ? N37C C34C N32C 109.1(4) . . ? C33C N35C C38C 120.7(4) . . ? C33C N35C C36C 110.9(4) . . ? C38C N35C C36C 120.5(4) . . ? N37C C36C N35C 112.9(4) . . ? N37C C36C C31C 103.9(4) . . ? N35C C36C C31C 103.1(4) . . ? N37C C36C H36C 112.1 . . ? N35C C36C H36C 112.1 . . ? C31C C36C H36C 112.1 . . ? C34C N37C C36C 111.7(4) . . ? C34C N37C C39C 120.5(4) . . ? C36C N37C C39C 120.4(4) . . ? N40C C38C N35C 113.0(4) . . ? N40C C38C H38E 109.0 . . ? N35C C38C H38E 109.0 . . ? N40C C38C H38F 109.0 . . ? N35C C38C H38F 109.0 . . ? H38E C38C H38F 107.8 . . ? N42C C39C N37C 113.6(4) . . ? N42C C39C H39E 108.8 . . ? N37C C39C H39E 108.8 . . ? N42C C39C H39F 108.8 . . ? N37C C39C H39F 108.8 . . ? H39E C39C H39F 107.7 . . ? C43C N40C C38C 121.3(4) . . ? C43C N40C C41C 111.1(4) . . ? C38C N40C C41C 121.1(4) . . ? N42C C41C N40C 113.6(4) . . ? N42C C41C C46C 104.8(4) . . ? N40C C41C C46C 103.6(4) . . ? N42C C41C H41C 111.5 . . ? N40C C41C H41C 111.5 . . ? C46C C41C H41C 111.5 . . ? C44C N42C C39C 121.4(4) . . ? C44C N42C C41C 110.3(4) . . ? C39C N42C C41C 122.0(4) . . ? O43C C43C N40C 127.0(5) . . ? O43C C43C N45C 123.4(4) . . ? N40C C43C N45C 109.6(4) . . ? O44C C44C N47C 127.7(5) . . ? O44C C44C N42C 124.7(5) . . ? N47C C44C N42C 107.6(4) . . ? C43C N45C C46C 110.1(4) . . ? C43C N45C C48C 123.1(4) . . ? C46C N45C C48C 123.2(4) . . ? N47C C46C N45C 113.7(4) . . ? N47C C46C C41C 104.3(4) . . ? N45C C46C C41C 104.9(4) . . ? N47C C46C H46C 111.2 . . ? N45C C46C H46C 111.2 . . ? C41C C46C H46C 111.2 . . ? C44C N47C C46C 112.2(4) . . ? C44C N47C C49C 120.7(4) . . ? C46C N47C C49C 121.9(4) . . ? N50C C48C N45C 113.9(4) . . ? N50C C48C H48E 108.8 . . ? N45C C48C H48E 108.8 . . ? N50C C48C H48F 108.8 . . ? N45C C48C H48F 108.8 . . ? H48E C48C H48F 107.7 . . ? N52C C49C N47C 114.6(4) . . ? N52C C49C H49E 108.6 . . ? N47C C49C H49E 108.6 . . ? N52C C49C H49F 108.6 . . ? N47C C49C H49F 108.6 . . ? H49E C49C H49F 107.6 . . ? C53C N50C C48C 122.9(4) . . ? C53C N50C C51C 111.3(4) . . ? C48C N50C C51C 122.4(4) . . ? N52C C51C N50C 114.4(4) . . ? N52C C51C C56C 103.9(4) . . ? N50C C51C C56C 103.3(4) . . ? N52C C51C H51C 111.5 . . ? N50C C51C H51C 111.5 . . ? C56C C51C H51C 111.5 . . ? C54C N52C C49C 122.8(4) . . ? C54C N52C C51C 110.9(4) . . ? C49C N52C C51C 122.3(4) . . ? O53C C53C N55C 125.3(5) . . ? O53C C53C N50C 124.6(5) . . ? N55C C53C N50C 110.0(4) . . ? O54C C54C N57C 125.6(5) . . ? O54C C54C N52C 124.8(4) . . ? N57C C54C N52C 109.6(4) . . ? C53C N55C C58C 122.4(4) . . ? C53C N55C C56C 111.3(4) . . ? C58C N55C C56C 122.1(4) . . ? N57C C56C N55C 114.4(4) . . ? N57C C56C C51C 103.9(4) . . ? N55C C56C C51C 103.7(4) . . ? N57C C56C H56C 111.5 . . ? N55C C56C H56C 111.5 . . ? C51C C56C H56C 111.5 . . ? C54C N57C C59C 123.0(4) . . ? C54C N57C C56C 111.2(4) . . ? C59C N57C C56C 121.7(4) . . ? N55C C58C N12C 113.9(4) . 2_657 ? N55C C58C H58E 108.8 . . ? N12C C58C H58E 108.8 2_657 . ? N55C C58C H58F 108.8 . . ? N12C C58C H58F 108.8 2_657 . ? H58E C58C H58F 107.7 . . ? N57C C59C N10C 114.1(4) . 2_657 ? N57C C59C H59E 108.7 . . ? N10C C59C H59E 108.7 2_657 . ? N57C C59C H59F 108.7 . . ? N10C C59C H59F 108.7 2_657 . ? H59E C59C H59F 107.6 . . ? H11W O1W H12W 105(2) . . ? H21W O2W H22W 124(3) . . ? H31W O3W H32W 113(2) . . ? H41W O4W H42W 129(3) . . ? H51W O5W H52W 112(3) . . ? H61W O6W H62W 120(3) . . ? H71W O7W H72W 114(3) . . ? H81W O8W H82W 104(2) . . ? H91W O9W H92W 106(3) . . ? H8W O10W H9W 110(3) . . ? 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 C13A N10A C11A N12A -114.5(5) . . . . ? C59A N10A C11A N12A 87.0(6) 2_656 . . . ? C13A N10A C11A C16A -3.0(5) . . . . ? C59A N10A C11A C16A -161.5(4) 2_656 . . . ? N10A C11A N12A C14A 114.2(5) . . . . ? C16A C11A N12A C14A 3.8(5) . . . . ? N10A C11A N12A C58A -88.2(6) . . . 2_656 ? C16A C11A N12A C58A 161.4(4) . . . 2_656 ? C59A N10A C13A O13A -16.4(7) 2_656 . . . ? C11A N10A C13A O13A -174.6(5) . . . . ? C59A N10A C13A N15A 163.5(4) 2_656 . . . ? C11A N10A C13A N15A 5.3(5) . . . . ? C11A N12A C14A O14A 172.9(5) . . . . ? C58A N12A C14A O14A 15.6(8) 2_656 . . . ? C11A N12A C14A N17A -5.3(6) . . . . ? C58A N12A C14A N17A -162.6(5) 2_656 . . . ? O13A C13A N15A C18A 17.3(8) . . . . ? N10A C13A N15A C18A -162.6(4) . . . . ? O13A C13A N15A C16A 174.4(5) . . . . ? N10A C13A N15A C16A -5.5(6) . . . . ? C13A N15A C16A N17A 115.2(5) . . . . ? C18A N15A C16A N17A -88.0(6) . . . . ? C13A N15A C16A C11A 3.4(6) . . . . ? C18A N15A C16A C11A 160.2(4) . . . . ? N12A C11A C16A N17A -1.1(5) . . . . ? N10A C11A C16A N17A -119.6(4) . . . . ? N12A C11A C16A N15A 118.2(4) . . . . ? N10A C11A C16A N15A -0.3(5) . . . . ? O14A C14A N17A C16A -173.5(5) . . . . ? N12A C14A N17A C16A 4.5(6) . . . . ? O14A C14A N17A C19A -11.9(9) . . . . ? N12A C14A N17A C19A 166.1(5) . . . . ? N15A C16A N17A C14A -114.6(5) . . . . ? C11A C16A N17A C14A -2.0(6) . . . . ? N15A C16A N17A C19A 83.9(6) . . . . ? C11A C16A N17A C19A -163.5(4) . . . . ? C13A N15A C18A N20A -120.1(5) . . . . ? C16A N15A C18A N20A 85.3(6) . . . . ? C14A N17A C19A N22A 118.3(6) . . . . ? C16A N17A C19A N22A -81.9(7) . . . . ? N15A C18A N20A C23A 124.5(5) . . . . ? N15A C18A N20A C21A -76.6(6) . . . . ? C23A N20A C21A N22A -119.7(5) . . . . ? C18A N20A C21A N22A 79.7(7) . . . . ? C23A N20A C21A C26A -5.4(6) . . . . ? C18A N20A C21A C26A -166.0(5) . . . . ? N20A C21A N22A C24A 112.8(6) . . . . ? C26A C21A N22A C24A 0.0(6) . . . . ? N20A C21A N22A C19A -87.5(7) . . . . ? C26A C21A N22A C19A 159.7(5) . . . . ? N17A C19A N22A C24A -117.4(6) . . . . ? N17A C19A N22A C21A 84.9(7) . . . . ? C21A N20A C23A O23A -173.4(5) . . . . ? C18A N20A C23A O23A -12.8(8) . . . . ? C21A N20A C23A N25A 8.2(6) . . . . ? C18A N20A C23A N25A 168.8(4) . . . . ? C21A N22A C24A O24A 177.6(6) . . . . ? C19A N22A C24A O24A 17.8(10) . . . . ? C21A N22A C24A N27A -4.6(7) . . . . ? C19A N22A C24A N27A -164.4(5) . . . . ? O23A C23A N25A C26A 173.9(5) . . . . ? N20A C23A N25A C26A -7.7(6) . . . . ? O23A C23A N25A C28A 15.3(8) . . . . ? N20A C23A N25A C28A -166.3(4) . . . . ? C23A N25A C26A N27A 114.6(5) . . . . ? C28A N25A C26A N27A -87.3(6) . . . . ? C23A N25A C26A C21A 4.3(6) . . . . ? C28A N25A C26A C21A 162.5(4) . . . . ? N22A C21A C26A N27A 4.2(5) . . . . ? N20A C21A C26A N27A -119.1(5) . . . . ? N22A C21A C26A N25A 124.0(5) . . . . ? N20A C21A C26A N25A 0.7(6) . . . . ? O24A C24A N27A C26A -174.5(6) . . . . ? N22A C24A N27A C26A 7.6(6) . . . . ? O24A C24A N27A C29A -21.5(9) . . . . ? N22A C24A N27A C29A 160.6(5) . . . . ? N25A C26A N27A C24A -118.2(5) . . . . ? C21A C26A N27A C24A -7.2(6) . . . . ? N25A C26A N27A C29A 89.9(6) . . . . ? C21A C26A N27A C29A -159.1(4) . . . . ? C23A N25A C28A N30A -126.4(5) . . . . ? C26A N25A C28A N30A 77.0(6) . . . . ? C24A N27A C29A N32A 131.4(5) . . . . ? C26A N27A C29A N32A -78.8(6) . . . . ? N25A C28A N30A C33A 124.7(5) . . . . ? N25A C28A N30A C31A -80.4(6) . . . . ? C33A N30A C31A N32A -111.8(5) . . . . ? C28A N30A C31A N32A 91.6(5) . . . . ? C33A N30A C31A C36A 0.0(5) . . . . ? C28A N30A C31A C36A -156.6(4) . . . . ? N30A C31A N32A C34A 120.0(5) . . . . ? C36A C31A N32A C34A 7.9(6) . . . . ? N30A C31A N32A C29A -86.4(6) . . . . ? C36A C31A N32A C29A 161.4(5) . . . . ? N27A C29A N32A C34A -133.0(5) . . . . ? N27A C29A N32A C31A 75.2(7) . . . . ? C31A N30A C33A O33A -174.2(5) . . . . ? C28A N30A C33A O33A -17.2(8) . . . . ? C31A N30A C33A N35A 6.0(5) . . . . ? C28A N30A C33A N35A 162.9(4) . . . . ? C31A N32A C34A O34A 171.9(5) . . . . ? C29A N32A C34A O34A 17.6(8) . . . . ? C31A N32A C34A N37A -7.3(6) . . . . ? C29A N32A C34A N37A -161.6(5) . . . . ? O33A C33A N35A C36A 170.1(5) . . . . ? N30A C33A N35A C36A -10.0(5) . . . . ? O33A C33A N35A C38A 20.1(7) . . . . ? N30A C33A N35A C38A -160.0(4) . . . . ? C33A N35A C36A N37A 122.1(4) . . . . ? C38A N35A C36A N37A -88.7(5) . . . . ? C33A N35A C36A C31A 9.8(5) . . . . ? C38A N35A C36A C31A 159.0(4) . . . . ? N32A C31A C36A N37A -5.3(5) . . . . ? N30A C31A C36A N37A -125.7(4) . . . . ? N32A C31A C36A N35A 114.8(4) . . . . ? N30A C31A C36A N35A -5.6(5) . . . . ? O34A C34A N37A C36A -175.8(5) . . . . ? N32A C34A N37A C36A 3.4(6) . . . . ? O34A C34A N37A C39A -15.0(8) . . . . ? N32A C34A N37A C39A 164.2(4) . . . . ? N35A C36A N37A C34A -110.6(5) . . . . ? C31A C36A N37A C34A 1.4(5) . . . . ? N35A C36A N37A C39A 89.4(5) . . . . ? C31A C36A N37A C39A -158.6(4) . . . . ? C33A N35A C38A N40A -133.5(5) . . . . ? C36A N35A C38A N40A 79.3(6) . . . . ? C34A N37A C39A N42A 123.3(5) . . . . ? C36A N37A C39A N42A -78.0(6) . . . . ? N35A C38A N40A C43A 128.3(5) . . . . ? N35A C38A N40A C41A -80.5(6) . . . . ? C43A N40A C41A N42A -117.6(5) . . . . ? C38A N40A C41A N42A 89.2(6) . . . . ? C43A N40A C41A C46A -6.2(6) . . . . ? C38A N40A C41A C46A -159.4(4) . . . . ? N40A C41A N42A C44A 115.1(5) . . . . ? C46A C41A N42A C44A 3.0(6) . . . . ? N40A C41A N42A C39A -87.1(6) . . . . ? C46A C41A N42A C39A 160.8(5) . . . . ? N37A C39A N42A C44A -127.5(5) . . . . ? N37A C39A N42A C41A 76.3(6) . . . . ? C38A N40A C43A O43A -18.3(9) . . . . ? C41A N40A C43A O43A -172.4(6) . . . . ? C38A N40A C43A N45A 160.7(5) . . . . ? C41A N40A C43A N45A 6.5(6) . . . . ? C41A N42A C44A O44A 172.7(5) . . . . ? C39A N42A C44A O44A 14.4(8) . . . . ? C41A N42A C44A N47A -6.2(6) . . . . ? C39A N42A C44A N47A -164.6(4) . . . . ? O43A C43A N45A C46A 174.9(6) . . . . ? N40A C43A N45A C46A -4.0(6) . . . . ? O43A C43A N45A C48A 14.3(10) . . . . ? N40A C43A N45A C48A -164.6(5) . . . . ? C43A N45A C46A N47A 114.5(5) . . . . ? C48A N45A C46A N47A -85.6(6) . . . . ? C43A N45A C46A C41A 0.2(6) . . . . ? C48A N45A C46A C41A 160.0(5) . . . . ? N42A C41A C46A N47A 1.1(6) . . . . ? N40A C41A C46A N47A -119.1(5) . . . . ? N42A C41A C46A N45A 123.6(5) . . . . ? N40A C41A C46A N45A 3.5(5) . . . . ? O44A C44A N47A C46A -172.0(6) . . . . ? N42A C44A N47A C46A 6.9(6) . . . . ? O44A C44A N47A C49A -10.2(9) . . . . ? N42A C44A N47A C49A 168.7(5) . . . . ? N45A C46A N47A C44A -119.3(5) . . . . ? C41A C46A N47A C44A -5.0(6) . . . . ? N45A C46A N47A C49A 79.7(7) . . . . ? C41A C46A N47A C49A -166.0(5) . . . . ? C43A N45A C48A N50A -120.2(6) . . . . ? C46A N45A C48A N50A 81.7(8) . . . . ? C44A N47A C49A N52A 123.9(5) . . . . ? C46A N47A C49A N52A -76.6(7) . . . . ? N45A C48A N50A C53A 121.8(6) . . . . ? N45A C48A N50A C51A -78.3(7) . . . . ? C53A N50A C51A N52A -114.6(5) . . . . ? C48A N50A C51A N52A 84.2(6) . . . . ? C53A N50A C51A C56A -3.2(6) . . . . ? C48A N50A C51A C56A -164.5(4) . . . . ? N47A C49A N52A C54A -122.9(5) . . . . ? N47A C49A N52A C51A 82.4(6) . . . . ? N50A C51A N52A C54A 114.6(5) . . . . ? C56A C51A N52A C54A 2.8(6) . . . . ? N50A C51A N52A C49A -88.3(6) . . . . ? C56A C51A N52A C49A 159.8(4) . . . . ? C51A N50A C53A O53A -175.9(6) . . . . ? C48A N50A C53A O53A -14.1(9) . . . . ? C51A N50A C53A N55A 5.4(6) . . . . ? C48A N50A C53A N55A 167.2(5) . . . . ? C49A N52A C54A O54A 18.6(8) . . . . ? C51A N52A C54A O54A 175.9(5) . . . . ? C49A N52A C54A N57A -163.3(4) . . . . ? C51A N52A C54A N57A -6.1(6) . . . . ? O53A C53A N55A C56A 175.8(5) . . . . ? N50A C53A N55A C56A -5.4(6) . . . . ? O53A C53A N55A C58A 17.6(8) . . . . ? N50A C53A N55A C58A -163.7(5) . . . . ? C53A N55A C56A N57A 114.1(5) . . . . ? C58A N55A C56A N57A -87.4(6) . . . . ? C53A N55A C56A C51A 3.3(5) . . . . ? C58A N55A C56A C51A 161.8(4) . . . . ? N50A C51A C56A N55A -0.1(5) . . . . ? N52A C51A C56A N55A 120.2(4) . . . . ? N50A C51A C56A N57A -119.0(4) . . . . ? N52A C51A C56A N57A 1.3(5) . . . . ? O54A C54A N57A C56A -174.8(5) . . . . ? N52A C54A N57A C56A 7.1(6) . . . . ? O54A C54A N57A C59A -19.2(8) . . . . ? N52A C54A N57A C59A 162.8(4) . . . . ? N55A C56A N57A C54A -115.4(5) . . . . ? C51A C56A N57A C54A -5.0(6) . . . . ? N55A C56A N57A C59A 88.6(6) . . . . ? C51A C56A N57A C59A -161.1(4) . . . . ? C53A N55A C58A N12A -123.1(6) . . . 2_656 ? C56A N55A C58A N12A 80.8(6) . . . 2_656 ? C54A N57A C59A N10A 123.3(5) . . . 2_656 ? C56A N57A C59A N10A -83.2(6) . . . 2_656 ? C13B N10B C11B N12B -114.3(5) . . . . ? C59B N10B C11B N12B 86.0(5) 2_757 . . . ? C13B N10B C11B C16B -5.2(5) . . . . ? C59B N10B C11B C16B -164.9(4) 2_757 . . . ? N10B C11B N12B C14B 112.3(5) . . . . ? C16B C11B N12B C14B 3.0(5) . . . . ? N10B C11B N12B C58B -85.8(5) . . . 2_757 ? C16B C11B N12B C58B 164.9(4) . . . 2_757 ? C11B N10B C13B O13B -172.3(5) . . . . ? C59B N10B C13B O13B -12.9(8) 2_757 . . . ? C11B N10B C13B N15B 8.0(6) . . . . ? C59B N10B C13B N15B 167.4(4) 2_757 . . . ? C11B N12B C14B O14B 174.0(5) . . . . ? C58B N12B C14B O14B 12.7(8) 2_757 . . . ? C11B N12B C14B N17B -4.5(6) . . . . ? C58B N12B C14B N17B -165.8(5) 2_757 . . . ? O13B C13B N15B C18B 13.6(8) . . . . ? N10B C13B N15B C18B -166.8(4) . . . . ? O13B C13B N15B C16B 172.9(5) . . . . ? N10B C13B N15B C16B -7.4(6) . . . . ? C13B N15B C16B N17B 116.2(5) . . . . ? C18B N15B C16B N17B -84.5(6) . . . . ? C13B N15B C16B C11B 3.9(5) . . . . ? C18B N15B C16B C11B 163.2(4) . . . . ? N12B C11B C16B N17B -0.6(5) . . . . ? N10B C11B C16B N17B -118.0(4) . . . . ? N12B C11B C16B N15B 118.2(4) . . . . ? N10B C11B C16B N15B 0.7(5) . . . . ? O14B C14B N17B C19B -13.2(8) . . . . ? N12B C14B N17B C19B 165.4(4) . . . . ? O14B C14B N17B C16B -174.5(5) . . . . ? N12B C14B N17B C16B 4.1(6) . . . . ? N15B C16B N17B C14B -113.8(5) . . . . ? C11B C16B N17B C14B -2.0(5) . . . . ? N15B C16B N17B C19B 85.1(6) . . . . ? C11B C16B N17B C19B -163.1(4) . . . . ? C13B N15B C18B N20B -120.1(5) . . . . ? C16B N15B C18B N20B 82.8(6) . . . . ? C14B N17B C19B N22B 117.8(5) . . . . ? C16B N17B C19B N22B -83.2(6) . . . . ? N15B C18B N20B C23B 117.6(5) . . . . ? N15B C18B N20B C21B -82.9(6) . . . . ? C23B N20B C21B N22B -111.2(5) . . . . ? C18B N20B C21B N22B 87.4(5) . . . . ? C23B N20B C21B C26B 0.1(5) . . . . ? C18B N20B C21B C26B -161.3(4) . . . . ? N20B C21B N22B C24B 117.3(5) . . . . ? C26B C21B N22B C24B 5.7(5) . . . . ? N20B C21B N22B C19B -87.4(5) . . . . ? C26B C21B N22B C19B 161.0(4) . . . . ? N17B C19B N22B C24B -123.7(5) . . . . ? N17B C19B N22B C21B 83.5(6) . . . . ? C18B N20B C23B O23B -16.6(8) . . . . ? C21B N20B C23B O23B -177.9(5) . . . . ? C18B N20B C23B N25B 162.0(5) . . . . ? C21B N20B C23B N25B 0.7(6) . . . . ? C21B N22B C24B O24B 172.3(5) . . . . ? C19B N22B C24B O24B 17.3(8) . . . . ? C21B N22B C24B N27B -8.0(6) . . . . ? C19B N22B C24B N27B -162.9(4) . . . . ? O23B C23B N25B C26B 177.3(5) . . . . ? N20B C23B N25B C26B -1.3(6) . . . . ? O23B C23B N25B C28B 18.1(9) . . . . ? N20B C23B N25B C28B -160.5(5) . . . . ? C23B N25B C26B N27B 113.5(5) . . . . ? C28B N25B C26B N27B -87.1(6) . . . . ? C23B N25B C26B C21B 1.3(6) . . . . ? C28B N25B C26B C21B 160.7(5) . . . . ? N20B C21B C26B N25B -0.8(5) . . . . ? N22B C21B C26B N25B 117.8(4) . . . . ? N20B C21B C26B N27B -120.1(4) . . . . ? N22B C21B C26B N27B -1.5(5) . . . . ? O24B C24B N27B C29B -20.5(8) . . . . ? N22B C24B N27B C29B 159.7(5) . . . . ? O24B C24B N27B C26B -173.4(5) . . . . ? N22B C24B N27B C26B 6.8(6) . . . . ? N25B C26B N27B C24B -114.9(5) . . . . ? C21B C26B N27B C24B -3.1(5) . . . . ? N25B C26B N27B C29B 91.9(6) . . . . ? C21B C26B N27B C29B -156.2(4) . . . . ? C23B N25B C28B N30B -123.6(6) . . . . ? C26B N25B C28B N30B 79.0(7) . . . . ? C24B N27B C29B N32B 127.5(5) . . . . ? C26B N27B C29B N32B -82.3(6) . . . . ? N25B C28B N30B C33B 126.9(5) . . . . ? N25B C28B N30B C31B -83.1(6) . . . . ? C33B N30B C31B N32B -116.0(5) . . . . ? C28B N30B C31B N32B 91.0(6) . . . . ? C33B N30B C31B C36B -5.0(6) . . . . ? C28B N30B C31B C36B -158.0(4) . . . . ? N27B C29B N32B C34B -124.4(5) . . . . ? N27B C29B N32B C31B 76.1(6) . . . . ? N30B C31B N32B C34B 113.3(5) . . . . ? C36B C31B N32B C34B 1.0(6) . . . . ? N30B C31B N32B C29B -85.2(6) . . . . ? C36B C31B N32B C29B 162.5(5) . . . . ? C31B N30B C33B O33B -172.4(5) . . . . ? C28B N30B C33B O33B -20.1(8) . . . . ? C31B N30B C33B N35B 7.1(6) . . . . ? C28B N30B C33B N35B 159.5(5) . . . . ? C29B N32B C34B O34B 15.5(9) . . . . ? C31B N32B C34B O34B 176.9(6) . . . . ? C29B N32B C34B N37B -165.9(5) . . . . ? C31B N32B C34B N37B -4.5(6) . . . . ? O33B C33B N35B C36B 173.2(5) . . . . ? N30B C33B N35B C36B -6.4(6) . . . . ? O33B C33B N35B C38B 18.5(9) . . . . ? N30B C33B N35B C38B -161.1(5) . . . . ? C33B N35B C36B N37B 114.8(5) . . . . ? C38B N35B C36B N37B -90.2(6) . . . . ? C33B N35B C36B C31B 3.0(6) . . . . ? C38B N35B C36B C31B 158.1(5) . . . . ? N30B C31B C36B N37B -117.4(4) . . . . ? N32B C31B C36B N37B 2.6(5) . . . . ? N30B C31B C36B N35B 1.2(5) . . . . ? N32B C31B C36B N35B 121.2(4) . . . . ? O34B C34B N37B C36B -174.9(6) . . . . ? N32B C34B N37B C36B 6.3(6) . . . . ? O34B C34B N37B C39B -18.6(9) . . . . ? N32B C34B N37B C39B 162.7(5) . . . . ? N35B C36B N37B C34B -115.3(5) . . . . ? C31B C36B N37B C34B -5.4(6) . . . . ? N35B C36B N37B C39B 87.6(6) . . . . ? C31B C36B N37B C39B -162.5(5) . . . . ? C33B N35B C38B N40B -123.2(5) . . . . ? C36B N35B C38B N40B 83.8(6) . . . . ? C34B N37B C39B N42B 123.9(6) . . . . ? C36B N37B C39B N42B -82.1(7) . . . . ? N35B C38B N40B C43B 125.7(5) . . . . ? N35B C38B N40B C41B -81.9(6) . . . . ? C43B N40B C41B N42B -117.5(5) . . . . ? C38B N40B C41B N42B 87.5(6) . . . . ? C43B N40B C41B C46B -6.6(5) . . . . ? C38B N40B C41B C46B -161.6(4) . . . . ? N40B C41B N42B C44B 112.0(5) . . . . ? C46B C41B N42B C44B 0.5(6) . . . . ? N40B C41B N42B C39B -89.4(6) . . . . ? C46B C41B N42B C39B 159.0(4) . . . . ? N37B C39B N42B C44B -119.9(6) . . . . ? N37B C39B N42B C41B 83.8(6) . . . . ? C41B N40B C43B O43B -173.0(5) . . . . ? C38B N40B C43B O43B -18.3(8) . . . . ? C41B N40B C43B N45B 7.3(6) . . . . ? C38B N40B C43B N45B 162.0(4) . . . . ? C41B N42B C44B O44B 176.2(6) . . . . ? C39B N42B C44B O44B 18.2(9) . . . . ? C41B N42B C44B N47B -4.1(6) . . . . ? C39B N42B C44B N47B -162.1(5) . . . . ? O43B C43B N45B C46B 175.6(5) . . . . ? N40B C43B N45B C46B -4.7(6) . . . . ? O43B C43B N45B C48B 15.0(8) . . . . ? N40B C43B N45B C48B -165.3(4) . . . . ? C43B N45B C46B N47B 112.2(5) . . . . ? C48B N45B C46B N47B -87.1(6) . . . . ? C43B N45B C46B C41B 0.5(5) . . . . ? C48B N45B C46B C41B 161.2(4) . . . . ? N40B C41B C46B N45B 3.6(5) . . . . ? N42B C41B C46B N45B 122.4(4) . . . . ? N40B C41B C46B N47B -115.9(4) . . . . ? N42B C41B C46B N47B 2.9(5) . . . . ? O44B C44B N47B C49B -20.7(9) . . . . ? N42B C44B N47B C49B 159.5(5) . . . . ? O44B C44B N47B C46B -174.1(5) . . . . ? N42B C44B N47B C46B 6.2(6) . . . . ? N45B C46B N47B C44B -116.9(5) . . . . ? C41B C46B N47B C44B -5.6(6) . . . . ? N45B C46B N47B C49B 89.3(6) . . . . ? C41B C46B N47B C49B -159.3(5) . . . . ? C43B N45B C48B N50B -121.5(5) . . . . ? C46B N45B C48B N50B 79.9(6) . . . . ? C44B N47B C49B N52B 127.6(5) . . . . ? C46B N47B C49B N52B -81.5(6) . . . . ? N45B C48B N50B C53B 125.5(5) . . . . ? N45B C48B N50B C51B -82.5(6) . . . . ? C53B N50B C51B N52B -113.8(5) . . . . ? C48B N50B C51B N52B 91.9(5) . . . . ? C53B N50B C51B C56B -3.1(5) . . . . ? C48B N50B C51B C56B -157.4(4) . . . . ? N50B C51B N52B C54B 114.4(5) . . . . ? C56B C51B N52B C54B 2.8(6) . . . . ? N50B C51B N52B C49B -89.2(6) . . . . ? C56B C51B N52B C49B 159.3(5) . . . . ? N47B C49B N52B C54B -125.4(5) . . . . ? N47B C49B N52B C51B 80.5(7) . . . . ? C51B N50B C53B O53B -173.9(5) . . . . ? C48B N50B C53B O53B -19.9(8) . . . . ? C51B N50B C53B N55B 6.3(5) . . . . ? C48B N50B C53B N55B 160.2(4) . . . . ? C51B N52B C54B O54B 178.1(5) . . . . ? C49B N52B C54B O54B 21.8(9) . . . . ? C51B N52B C54B N57B -3.6(6) . . . . ? C49B N52B C54B N57B -159.9(5) . . . . ? O53B C53B N55B C58B 18.0(8) . . . . ? N50B C53B N55B C58B -162.1(4) . . . . ? O53B C53B N55B C56B 173.1(5) . . . . ? N50B C53B N55B C56B -7.0(5) . . . . ? C53B N55B C56B N57B 117.4(5) . . . . ? C58B N55B C56B N57B -87.7(5) . . . . ? C53B N55B C56B C51B 5.0(5) . . . . ? C58B N55B C56B C51B 159.9(4) . . . . ? N50B C51B C56B N57B -119.8(4) . . . . ? N52B C51B C56B N57B -1.0(5) . . . . ? N50B C51B C56B N55B -1.1(5) . . . . ? N52B C51B C56B N55B 117.6(4) . . . . ? O54B C54B N57B C56B -178.9(5) . . . . ? N52B C54B N57B C56B 2.9(6) . . . . ? O54B C54B N57B C59B -20.0(9) . . . . ? N52B C54B N57B C59B 161.8(4) . . . . ? N55B C56B N57B C54B -112.9(5) . . . . ? C51B C56B N57B C54B -1.1(5) . . . . ? N55B C56B N57B C59B 88.0(5) . . . . ? C51B C56B N57B C59B -160.1(4) . . . . ? C53B N55B C58B N12B -122.8(5) . . . 2_757 ? C56B N55B C58B N12B 84.5(6) . . . 2_757 ? C54B N57B C59B N10B 118.4(5) . . . 2_757 ? C56B N57B C59B N10B -84.7(5) . . . 2_757 ? C13C N10C C11C N12C -114.3(5) . . . . ? C59C N10C C11C N12C 85.2(5) 2_657 . . . ? C13C N10C C11C C16C -3.1(5) . . . . ? C59C N10C C11C C16C -163.6(4) 2_657 . . . ? N10C C11C N12C C14C 113.5(5) . . . . ? C16C C11C N12C C14C 2.2(6) . . . . ? N10C C11C N12C C58C -86.1(6) . . . 2_657 ? C16C C11C N12C C58C 162.7(5) . . . 2_657 ? C11C N10C C13C O13C -173.3(5) . . . . ? C59C N10C C13C O13C -12.6(7) 2_657 . . . ? C11C N10C C13C N15C 5.8(5) . . . . ? C59C N10C C13C N15C 166.5(4) 2_657 . . . ? C11C N12C C14C O14C 177.2(6) . . . . ? C58C N12C C14C O14C 16.8(9) 2_657 . . . ? C11C N12C C14C N17C -4.1(7) . . . . ? C58C N12C C14C N17C -164.5(5) 2_657 . . . ? O13C C13C N15C C16C 172.8(5) . . . . ? N10C C13C N15C C16C -6.3(5) . . . . ? O13C C13C N15C C18C 13.8(7) . . . . ? N10C C13C N15C C18C -165.3(4) . . . . ? C13C N15C C16C N17C 115.4(4) . . . . ? C18C N15C C16C N17C -85.7(5) . . . . ? C13C N15C C16C C11C 4.2(5) . . . . ? C18C N15C C16C C11C 163.1(4) . . . . ? N10C C11C C16C N15C -0.6(5) . . . . ? N12C C11C C16C N15C 119.3(4) . . . . ? N10C C11C C16C N17C -119.5(4) . . . . ? N12C C11C C16C N17C 0.3(5) . . . . ? O14C C14C N17C C19C -17.4(10) . . . . ? N12C C14C N17C C19C 163.9(5) . . . . ? O14C C14C N17C C16C -177.0(6) . . . . ? N12C C14C N17C C16C 4.3(7) . . . . ? N15C C16C N17C C14C -114.0(5) . . . . ? C11C C16C N17C C14C -2.8(6) . . . . ? N15C C16C N17C C19C 85.9(6) . . . . ? C11C C16C N17C C19C -162.9(5) . . . . ? C13C N15C C18C N20C -119.6(5) . . . . ? C16C N15C C18C N20C 83.3(6) . . . . ? C14C N17C C19C N22C 118.3(6) . . . . ? C16C N17C C19C N22C -84.2(6) . . . . ? N15C C18C N20C C23C 120.4(5) . . . . ? N15C C18C N20C C21C -84.1(5) . . . . ? C23C N20C C21C N22C -113.2(5) . . . . ? C18C N20C C21C N22C 89.3(5) . . . . ? C23C N20C C21C C26C -2.1(5) . . . . ? C18C N20C C21C C26C -159.6(4) . . . . ? N17C C19C N22C C24C -123.0(5) . . . . ? N17C C19C N22C C21C 83.5(6) . . . . ? N20C C21C N22C C24C 117.0(5) . . . . ? C26C C21C N22C C24C 6.3(6) . . . . ? N20C C21C N22C C19C -87.0(5) . . . . ? C26C C21C N22C C19C 162.4(4) . . . . ? C18C N20C C23C O23C -16.8(7) . . . . ? C21C N20C C23C O23C -174.0(5) . . . . ? C18C N20C C23C N25C 163.2(4) . . . . ? C21C N20C C23C N25C 6.0(5) . . . . ? C19C N22C C24C O24C 16.3(9) . . . . ? C21C N22C C24C O24C 171.5(5) . . . . ? C19C N22C C24C N27C -163.6(5) . . . . ? C21C N22C C24C N27C -8.3(6) . . . . ? O23C C23C N25C C28C 15.1(7) . . . . ? N20C C23C N25C C28C -165.0(4) . . . . ? O23C C23C N25C C26C 172.4(5) . . . . ? N20C C23C N25C C26C -7.6(5) . . . . ? C23C N25C C26C N27C 117.3(4) . . . . ? C28C N25C C26C N27C -85.3(5) . . . . ? C23C N25C C26C C21C 6.1(5) . . . . ? C28C N25C C26C C21C 163.5(4) . . . . ? N22C C21C C26C N25C 116.5(4) . . . . ? N20C C21C C26C N25C -2.4(5) . . . . ? N22C C21C C26C N27C -1.9(5) . . . . ? N20C C21C C26C N27C -120.8(4) . . . . ? O24C C24C N27C C29C -16.2(8) . . . . ? N22C C24C N27C C29C 163.7(4) . . . . ? O24C C24C N27C C26C -173.1(5) . . . . ? N22C C24C N27C C26C 6.8(6) . . . . ? N25C C26C N27C C24C -114.6(5) . . . . ? C21C C26C N27C C24C -2.7(5) . . . . ? N25C C26C N27C C29C 88.1(5) . . . . ? C21C C26C N27C C29C -159.9(4) . . . . ? C23C N25C C28C N30C -123.1(5) . . . . ? C26C N25C C28C N30C 81.9(5) . . . . ? C24C N27C C29C N32C 121.1(5) . . . . ? C26C N27C C29C N32C -84.5(6) . . . . ? N25C C28C N30C C33C 125.6(5) . . . . ? N25C C28C N30C C31C -84.0(5) . . . . ? C33C N30C C31C N32C -119.9(5) . . . . ? C28C N30C C31C N32C 87.1(5) . . . . ? C33C N30C C31C C36C -7.0(5) . . . . ? C28C N30C C31C C36C -159.9(4) . . . . ? N27C C29C N32C C34C -121.9(5) . . . . ? N27C C29C N32C C31C 80.3(6) . . . . ? N30C C31C N32C C34C 115.9(4) . . . . ? C36C C31C N32C C34C 2.3(5) . . . . ? N30C C31C N32C C29C -83.7(5) . . . . ? C36C C31C N32C C29C 162.6(4) . . . . ? C31C N30C C33C O33C -170.2(5) . . . . ? C28C N30C C33C O33C -17.0(8) . . . . ? C31C N30C C33C N35C 10.7(5) . . . . ? C28C N30C C33C N35C 164.0(4) . . . . ? C29C N32C C34C O34C 12.8(8) . . . . ? C31C N32C C34C O34C 172.9(5) . . . . ? C29C N32C C34C N37C -167.8(4) . . . . ? C31C N32C C34C N37C -7.7(5) . . . . ? O33C C33C N35C C38C 21.7(7) . . . . ? N30C C33C N35C C38C -159.3(4) . . . . ? O33C C33C N35C C36C 170.8(5) . . . . ? N30C C33C N35C C36C -10.1(5) . . . . ? C33C N35C C36C N37C 116.9(4) . . . . ? C38C N35C C36C N37C -93.8(5) . . . . ? C33C N35C C36C C31C 5.5(5) . . . . ? C38C N35C C36C C31C 154.7(4) . . . . ? N30C C31C C36C N37C -117.1(4) . . . . ? N32C C31C C36C N37C 3.5(5) . . . . ? N30C C31C C36C N35C 0.8(5) . . . . ? N32C C31C C36C N35C 121.5(4) . . . . ? O34C C34C N37C C36C -170.3(5) . . . . ? N32C C34C N37C C36C 10.3(5) . . . . ? O34C C34C N37C C39C -20.4(7) . . . . ? N32C C34C N37C C39C 160.2(4) . . . . ? N35C C36C N37C C34C -119.4(4) . . . . ? C31C C36C N37C C34C -8.4(5) . . . . ? N35C C36C N37C C39C 90.6(5) . . . . ? C31C C36C N37C C39C -158.4(4) . . . . ? C33C N35C C38C N40C -131.9(4) . . . . ? C36C N35C C38C N40C 81.8(5) . . . . ? C34C N37C C39C N42C 133.8(5) . . . . ? C36C N37C C39C N42C -78.8(6) . . . . ? N35C C38C N40C C43C 132.3(5) . . . . ? N35C C38C N40C C41C -78.3(5) . . . . ? C43C N40C C41C N42C -119.7(4) . . . . ? C38C N40C C41C N42C 88.1(5) . . . . ? C43C N40C C41C C46C -6.6(5) . . . . ? C38C N40C C41C C46C -158.8(4) . . . . ? N37C C39C N42C C44C -129.5(5) . . . . ? N37C C39C N42C C41C 81.0(6) . . . . ? N40C C41C N42C C44C 116.4(4) . . . . ? C46C C41C N42C C44C 4.0(5) . . . . ? N40C C41C N42C C39C -91.1(5) . . . . ? C46C C41C N42C C39C 156.5(4) . . . . ? C38C N40C C43C O43C -19.9(8) . . . . ? C41C N40C C43C O43C -172.1(5) . . . . ? C38C N40C C43C N45C 161.3(4) . . . . ? C41C N40C C43C N45C 9.1(6) . . . . ? C39C N42C C44C O44C 20.2(7) . . . . ? C41C N42C C44C O44C 172.9(4) . . . . ? C39C N42C C44C N47C -160.6(4) . . . . ? C41C N42C C44C N47C -7.9(5) . . . . ? O43C C43C N45C C46C 173.2(5) . . . . ? N40C C43C N45C C46C -7.9(6) . . . . ? O43C C43C N45C C48C 14.1(8) . . . . ? N40C C43C N45C C48C -167.1(4) . . . . ? C43C N45C C46C N47C 116.9(5) . . . . ? C48C N45C C46C N47C -84.0(6) . . . . ? C43C N45C C46C C41C 3.5(5) . . . . ? C48C N45C C46C C41C 162.7(4) . . . . ? N42C C41C C46C N47C 1.1(4) . . . . ? N40C C41C C46C N47C -118.2(4) . . . . ? N42C C41C C46C N45C 120.9(4) . . . . ? N40C C41C C46C N45C 1.6(5) . . . . ? O44C C44C N47C C46C -172.1(5) . . . . ? N42C C44C N47C C46C 8.8(5) . . . . ? O44C C44C N47C C49C -17.0(7) . . . . ? N42C C44C N47C C49C 163.9(4) . . . . ? N45C C46C N47C C44C -119.9(4) . . . . ? C41C C46C N47C C44C -6.2(5) . . . . ? N45C C46C N47C C49C 85.4(5) . . . . ? C41C C46C N47C C49C -160.9(4) . . . . ? C43C N45C C48C N50C -122.4(5) . . . . ? C46C N45C C48C N50C 81.2(6) . . . . ? C44C N47C C49C N52C 123.9(5) . . . . ? C46C N47C C49C N52C -83.5(5) . . . . ? N45C C48C N50C C53C 120.1(5) . . . . ? N45C C48C N50C C51C -82.5(6) . . . . ? C53C N50C C51C N52C -113.8(5) . . . . ? C48C N50C C51C N52C 86.5(5) . . . . ? C53C N50C C51C C56C -1.5(5) . . . . ? C48C N50C C51C C56C -161.2(4) . . . . ? N47C C49C N52C C54C -122.8(5) . . . . ? N47C C49C N52C C51C 81.9(6) . . . . ? N50C C51C N52C C54C 117.6(4) . . . . ? C56C C51C N52C C54C 5.7(5) . . . . ? N50C C51C N52C C49C -84.5(5) . . . . ? C56C C51C N52C C49C 163.6(4) . . . . ? C48C N50C C53C O53C -14.0(8) . . . . ? C51C N50C C53C O53C -173.6(5) . . . . ? C48C N50C C53C N55C 164.1(4) . . . . ? C51C N50C C53C N55C 4.5(6) . . . . ? C49C N52C C54C O54C 15.6(7) . . . . ? C51C N52C C54C O54C 173.4(4) . . . . ? C49C N52C C54C N57C -165.6(4) . . . . ? C51C N52C C54C N57C -7.8(5) . . . . ? O53C C53C N55C C58C 15.0(8) . . . . ? N50C C53C N55C C58C -163.0(5) . . . . ? O53C C53C N55C C56C 172.4(5) . . . . ? N50C C53C N55C C56C -5.7(6) . . . . ? C53C N55C C56C N57C 116.9(5) . . . . ? C58C N55C C56C N57C -85.7(6) . . . . ? C53C N55C C56C C51C 4.4(5) . . . . ? C58C N55C C56C C51C 161.9(4) . . . . ? N52C C51C C56C N57C -1.7(4) . . . . ? N50C C51C C56C N57C -121.5(4) . . . . ? N52C C51C C56C N55C 118.1(4) . . . . ? N50C C51C C56C N55C -1.7(5) . . . . ? O54C C54C N57C C59C -17.2(7) . . . . ? N52C C54C N57C C59C 164.1(4) . . . . ? O54C C54C N57C C56C -174.7(5) . . . . ? N52C C54C N57C C56C 6.6(5) . . . . ? N55C C56C N57C C54C -115.2(4) . . . . ? C51C C56C N57C C54C -2.9(5) . . . . ? N55C C56C N57C C59C 87.0(5) . . . . ? C51C C56C N57C C59C -160.7(4) . . . . ? C53C N55C C58C N12C -124.0(5) . . . 2_657 ? C56C N55C C58C N12C 81.1(6) . . . 2_657 ? C54C N57C C59C N10C 122.0(5) . . . 2_657 ? C56C N57C C59C N10C -82.8(5) . . . 2_657 ? _diffrn_measured_fraction_theta_max 0.903 _diffrn_reflns_theta_full 22.46 _diffrn_measured_fraction_theta_full 0.903 _refine_diff_density_max 0.741 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.076 _exptl_crystal_id 'Isaacs CB10' _diffrn_measurement_details 606,434 _diffrn_measurement_total_frames-CCD 1040 _diffrn_measurement_frame_width-CCD 0.3 _diffrn_detector_distance-CCD 4.958 _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_measurement_frame_time-CCD 23 _diffrn_measurement_total_time-CCD 8.71 _diffrn_measurement_frame_size-CCD 512 _diffrn_orient_matrix_type standard _diffrn_orient_matrix_UB_11 -0.0144981 _diffrn_orient_matrix_UB_12 0.0257151 _diffrn_orient_matrix_UB_13 0.0331049 _diffrn_orient_matrix_UB_21 0.0041585 _diffrn_orient_matrix_UB_22 -0.0430495 _diffrn_orient_matrix_UB_23 0.0333468 _diffrn_orient_matrix_UB_31 0.0493383 _diffrn_orient_matrix_UB_32 0.0034567 _diffrn_orient_matrix_UB_33 -0.0093201 _symmetry_space_group_name_Hall '-P 1' _diffrn_measurement_specimen_support 'in mother liquer, 0.3mm glass capillary' _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker Smart1000' # SQUEEZE RESULTS 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 1 -0.014 0.005 -0.009 4285.0 527.7 _platon_squeeze_details ; Electrons count in the void is equivalent to ~53 water molecules giving total composition 3CB10*72H2O z=1 or CB10*24H2O z=3. ; #_______________________________________________________________________________ # _publ_section_references ; Bruker (1999). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, Germany. Spek, A. L. (1990). Acta Cryst., A46, C-34. ;