# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email xraymino@science.uct.ac.za _publ_contact_author_name 'Prof. Mino R Caira' _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name M.R.Caira 'E.J.C.de Vries' L.R.Nassimbeni data_MPBCDP1 _database_code_CSD 211386 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form) ; _chemical_name_common ; bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form) ; _chemical_melting_point 'dehydrates at 39C, decomposes from 251C' _chemical_formula_moiety '(C42 H70 O35)2.(C8 H8 O3)2. 28H2O' _chemical_formula_sum 'C100 H212 O104' _chemical_formula_weight 3078.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 18.0187(3) _cell_length_b 15.3431(4) _cell_length_c 15.4140(3) _cell_angle_alpha 103.464(1) _cell_angle_beta 113.122(1) _cell_angle_gamma 99.254(1) _cell_volume 3656.7(1) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 18382 _cell_measurement_theta_min 0.99 _cell_measurement_theta_max 23.3 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1644 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_special_details ; Preliminary unit cell data were obtained by X-ray photography. Laue symmetry (-1) indicated the triclinic crystal system and the chiral nature of the host therefore required the space group to be P1. Intensity data were collected as described below in this CIF file. The structure was solved by the isomorphous replacement method using the published co-ordinates of the non-H atoms of the Beta-cyclodextrin 4-t-butylbenzoic acid complex (excluding the primary hydroxyl group O atoms) [A.Rontoyianni,I.M. Mavridis, E. Hadjoudis, A.J.M. Duisenberg. Carbohydr. Res. 1994, 252, 19]. This fragment was refined with SHELX-97 [G.M. Sheldrick, SHELXL-97, Program for the Refinement of Crystal Structures, University of Gottingen, Gottingen, Germany, 1997]. The primary hydroxyl O atoms were located in the subseqent electron-density map. From subseqent maps, the minor occupancy sites of three disordered primary hydroxyl groups were located (labelled C and D). For a given pair, s.o.f.'s of x and 1-x were assigned with x variable. The population parameters of the major sites refined to 0.69, 0.80 and 0.73 for O6A3, O6A5 and O6B5 respectively. Refinement was carried out with all the host O atoms anisotropic, except the disordered primary hydroxyl group O atoms. After placement of all host non-H atoms, the H atoms were placed at idealised positions and included in a riding model with U(iso) set equal to 1.2 times the U(iso) values of their parent atoms. All the primary hydroxyl H atoms were assigned a common variable U(iso) and were placed using the option AFIX 183. After a cycle of refinement, some of these H atoms were fixed, as further refinement led to abnormally close contacts with H atoms on the adjacent host molecule. Oxygen atoms were located over thirty sites, O1W to O9W with full s.o.f. = 1.0 were placed and refined anisotropically with final temeprature factors U(eq) in the range 0.05-0.10A**2. The remaining water molecules were positionally refined with a constant U(iso) = 0.08A**2, equal to the mean of the preceding U values. O10W to O17W were refined with with variable s.o.f.'s while the remaining water molecules were, in most cases, disordered over two positions. The final s.o.f.'s are listed below in this CIF file. A total of 25.8 water molecules per complex unit were accounted for. This compared favourably with the 28 water molecules estimated form thermo- gravimetric analysis. In view of the extensive disorder of many water molecules, no attempt was made to locate water H atoms. The highest residual electron density peak of 0.67 eA**(-3) was found within the host cavity. When refined as an O atom and assigned a constant U(iso) = 0.08A**2, the s.o.f. refined to only 0.2. It was found at favourable O...O distances from the guest oxygen atoms O10A, O10B (2.61, 2.68A respectively) but it made unfavourable contacts with C11 of these guests and was therefore not assigned in the final refinement. Subsequent difference electron-density maps revealed the guest atoms. However, these displayed large isotropic displacement parameters on refinement, indicating the possibility of disorder. A difference electron-density map calculated near the end of the refinement revealed an alternative position and orientation with much lower occupancy for each of the two independent methylparaben molecules. Peaks were found corresponding to two geometrically reasonable positions for the phenyl ring, each of which could be reconciled with a co-planar hydroxyl O atom. The phenyl rings were constrained as rigid hexagons using the AFIX 66 option. This was followed by placement of the ester substituents. Each guest and its disordered counterpart was assigned a s.o.f. of x and 1-x, with x variable. These refined to 0.77 and 0.71 for guests A and B respectively. A single U(iso) was used for all the non-H atoms of each guest and this refined to 0.10A**2. The guest H atoms were included in geometrically calculated positions and were assigned a common U(iso) value. The minor component molecules, C and D, were included in the final cycles of refinement with a conformation restrained to be similar to that of the major component molecules A and B. The bond lengths and angles were set equal to those found in uncomplexed methylparaben [X. Lin, J. Struct. Chem., 1983,2, 213]. In the final refinement, 5 low-angle reflections were omitted due to their complete or partial truncation by the beamstop. ; _diffrn_ambient_temperature 173(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 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method 'phi- and omega-scans of 1.0 deg.' _diffrn_reflns_number 18382 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 23.29 _reflns_number_total 18382 _reflns_number_gt 16651 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT 2000' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab Viewer Pro 3.7 (MSI Inc.)' _computing_publication_material 'Parst (Nardelli, 1995)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+10.4686P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.021(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.7(16) _refine_ls_number_reflns 18382 _refine_ls_number_parameters 1210 _refine_ls_number_restraints 26 _refine_ls_R_factor_all 0.1017 _refine_ls_R_factor_gt 0.0937 _refine_ls_wR_factor_ref 0.2673 _refine_ls_wR_factor_gt 0.2582 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.272 _refine_ls_shift/su_max 0.265 _refine_ls_shift/su_mean 0.072 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 O1W O 0.9749(9) 0.6893(12) 0.2714(12) 0.0524(19) Uani 1 1 d . . . O2W O 0.9193(9) 0.2124(12) 1.0217(12) 0.055(2) Uani 1 1 d . . . O3W O 0.8005(9) 0.2126(12) 0.0875(12) 0.058(2) Uani 1 1 d . . . O4W O 0.0485(9) 0.8529(12) 0.2477(12) 0.061(2) Uani 1 1 d . . . O5W O 0.4793(9) 0.0772(12) 0.7821(12) 0.059(2) Uani 1 1 d . . . O6W O 0.0158(9) 0.3955(12) 0.1458(12) 0.058(2) Uani 1 1 d . . . O7W O 1.0611(10) 1.0979(13) 0.6930(14) 0.084(3) Uani 1 1 d . . . O8W O 0.0701(11) 0.6204(13) 0.4184(14) 0.097(3) Uani 1 1 d . . . O9W O 0.6415(10) 1.1061(13) 0.9458(14) 0.089(3) Uani 1 1 d . . . O10W O 0.8674(18) 0.930(2) 1.230(2) 0.080 Uiso 0.40(2) 1 d P . . O11W O 0.2370(16) 0.8109(19) 0.967(2) 0.080 Uiso 0.46(2) 1 d P . . O12W O 0.2395(19) -0.035(2) -0.091(2) 0.080 Uiso 0.38(2) 1 d P . . O13W O 0.9650(13) 0.4862(16) 0.5320(17) 0.080 Uiso 0.62(2) 1 d P . . O14W O 0.4447(13) 0.0168(16) 0.0455(17) 0.080 Uiso 0.60(2) 1 d P . . O15W O 0.9873(13) 0.7706(16) 0.8127(7) 0.080 Uiso 0.51(2) 1 d PD A 7 O16W O 0.0573(14) 0.8090(17) 0.6823(18) 0.080 Uiso 0.56(2) 1 d P . . O17W O 0.032(2) -0.067(3) 0.437(3) 0.080 Uiso 0.28(2) 1 d P B 5 O18A O 0.1859(13) 1.0031(15) 0.7335(15) 0.080 Uiso 0.79(2) 1 d P . . O19A O 0.5614(14) 0.9462(15) 0.2670(16) 0.080 Uiso 0.68(2) 1 d P . . O20A O 0.3912(14) -0.0946(17) 0.1683(18) 0.080 Uiso 0.583(17) 1 d P . . O21A O 0.0045(15) 0.5151(17) -0.1452(18) 0.080 Uiso 0.563(17) 1 d P . . O22A O 0.4942(16) 0.2704(18) 0.9450(17) 0.080 Uiso 0.67(4) 1 d P . . O23A O -0.1138(15) 0.1426(18) 0.261(2) 0.080 Uiso 0.525(19) 1 d P . . O24A O 0.4786(12) 0.7700(15) 1.0862(15) 0.080 Uiso 0.705(16) 1 d P . . O25A O 0.5807(15) -0.0155(17) 0.0238(18) 0.080 Uiso 0.64(2) 1 d P . . O26A O 0.0925(12) 0.7188(15) -0.0435(15) 0.080 Uiso 0.732(17) 1 d P . . O27A O 0.3733(19) 0.081(2) -0.114(2) 0.080 Uiso 0.52(3) 1 d P . . O28A O 0.6917(15) 0.9536(19) 0.1931(18) 0.080 Uiso 0.545(17) 1 d P . . O29A O 1.0084(13) 0.3486(17) 0.4258(16) 0.080 Uiso 0.667(19) 1 d P . . O30A O -0.042(2) 0.017(3) 0.484(3) 0.080 Uiso 0.33 1 d P B . O18B O 0.135(4) 0.964(4) 0.702(4) 0.080 Uiso 0.21(2) 1 d P . . O19B O 0.520(3) 0.943(3) 0.276(3) 0.080 Uiso 0.32(2) 1 d P . . O20B O 0.3794(17) -0.117(2) 0.091(2) 0.080 Uiso 0.417(17) 1 d P . . O21B O 0.0552(18) 0.546(2) -0.150(2) 0.080 Uiso 0.437(17) 1 d P . . O22B O 0.521(3) 0.244(3) 0.957(3) 0.080 Uiso 0.33(4) 1 d P . . O23B O -0.0961(16) 0.1498(19) 0.215(2) 0.080 Uiso 0.475(19) 1 d P . . O24B O 0.587(2) 0.788(3) 1.122(3) 0.080 Uiso 0.295(16) 1 d P . . O25B O 0.619(3) -0.032(3) 0.054(3) 0.080 Uiso 0.36(2) 1 d P . . O26B O 0.035(3) 0.679(3) -0.046(3) 0.080 Uiso 0.268(17) 1 d P . . O27B O 0.343(2) 0.103(2) -0.144(2) 0.080 Uiso 0.48(3) 1 d P . . O28B O 0.6509(17) 0.888(2) 0.167(2) 0.080 Uiso 0.455(17) 1 d P . . O29B O 1.003(2) 0.286(3) 0.394(3) 0.080 Uiso 0.333(19) 1 d P . . O30B O -0.016(2) 0.087(3) 0.500(3) 0.080 Uiso 0.33 1 d P B . O30C O -0.049(2) -0.033(3) 0.433(3) 0.080 Uiso 0.33 1 d P . . O1A O 0.0895(11) 0.4459(19) 0.3397(19) 0.0985(12) Uiso 0.708(9) 1 d PD C 7 H1A H 0.0679 0.4334 0.2784 0.118 Uiso 0.708(9) 1 d P C 7 C2A C 0.1686(10) 0.4373(15) 0.3738(16) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 C3A C 0.2183(11) 0.4679(16) 0.4764(16) 0.0985(12) Uiso 0.708(9) 1 d PG C 7 C4A C 0.2983(10) 0.4555(14) 0.5153(14) 0.0985(12) Uiso 0.708(9) 1 d PG C 7 C5A C 0.3284(10) 0.4125(12) 0.4515(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 C6A C 0.2787(10) 0.3819(14) 0.3488(13) 0.0985(12) Uiso 0.708(9) 1 d PG C 7 C7A C 0.1988(10) 0.3943(15) 0.3100(14) 0.0985(12) Uiso 0.708(9) 1 d PG C 7 H3A H 0.1977 0.4973 0.5200 0.118 Uiso 0.708(9) 1 d PG C 7 H4A H 0.3322 0.4764 0.5854 0.118 Uiso 0.708(9) 1 d PG C 7 H6A H 0.2994 0.3525 0.3052 0.118 Uiso 0.708(9) 1 d PG C 7 H7A H 0.1648 0.3734 0.2398 0.118 Uiso 0.708(9) 1 d PG C 7 C8A C 0.4140(10) 0.4006(12) 0.4911(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 O9A O 0.4379(11) 0.3568(14) 0.4379(13) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 O10A O 0.4531(10) 0.4300(13) 0.5913(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 C11A C 0.5231(11) 0.4045(16) 0.6483(13) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7 H11A H 0.5242 0.3451 0.6087 0.148 Uiso 0.708(9) 1 calc PR C 7 H11B H 0.5195 0.3977 0.7083 0.148 Uiso 0.708(9) 1 calc PR C 7 H11C H 0.5747 0.4530 0.6678 0.148 Uiso 0.708(9) 1 calc PR C 7 O1B O 0.8975(11) 0.4789(15) 0.6516(16) 0.0985(12) Uiso 0.773(8) 1 d PD D 7 H1B H 0.9210 0.4806 0.7114 0.118 Uiso 0.773(8) 1 d P D 7 C2B C 0.8296(10) 0.5128(14) 0.6363(15) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 C3B C 0.8079(10) 0.5408(14) 0.7134(14) 0.0985(12) Uiso 0.773(8) 1 d PG D 7 C4B C 0.7421(9) 0.5812(13) 0.6995(12) 0.0985(12) Uiso 0.773(8) 1 d PG D 7 C5B C 0.6981(9) 0.5935(12) 0.6085(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 C6B C 0.7197(10) 0.5655(13) 0.5314(13) 0.0985(12) Uiso 0.773(8) 1 d PG D 7 C7B C 0.7855(10) 0.5251(14) 0.5453(14) 0.0985(12) Uiso 0.773(8) 1 d PG D 7 H3B H 0.8380 0.5323 0.7756 0.118 Uiso 0.773(8) 1 d PG D 7 H4B H 0.7273 0.6003 0.7523 0.118 Uiso 0.773(8) 1 d PG D 7 H6B H 0.6896 0.5740 0.4692 0.118 Uiso 0.773(8) 1 d PG D 7 H7B H 0.8003 0.5060 0.4925 0.118 Uiso 0.773(8) 1 d PG D 7 C8B C 0.6211(9) 0.6241(12) 0.5870(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 O9B O 0.5800(10) 0.6307(14) 0.5059(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 O10B O 0.6011(9) 0.6473(13) 0.6623(13) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 C11B C 0.5347(10) 0.6906(14) 0.6541(14) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7 H11D H 0.5585 0.7586 0.6825 0.148 Uiso 0.773(8) 1 calc PR D 7 H11E H 0.5057 0.6691 0.6906 0.148 Uiso 0.773(8) 1 calc PR D 7 H11F H 0.4947 0.6736 0.5837 0.148 Uiso 0.773(8) 1 calc PR D 7 O1C O 0.0889 0.4308 0.3387 0.0985(12) Uiso 0.292(9) 1 d PD C 8 H1C H 0.0634 0.3735 0.3131 0.118 Uiso 0.292(9) 1 d P C 8 C2C C 0.1728(5) 0.442(3) 0.375(3) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 C3C C 0.2121(9) 0.430(3) 0.313(3) 0.0985(12) Uiso 0.292(9) 1 d PG C 8 C4C C 0.2988(9) 0.466(2) 0.353(2) 0.0985(12) Uiso 0.292(9) 1 d PG C 8 C5C C 0.3462(6) 0.5135(18) 0.4546(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 C6C C 0.3069(12) 0.525(2) 0.516(2) 0.0985(12) Uiso 0.292(9) 1 d PG C 8 C7C C 0.2202(12) 0.489(3) 0.477(3) 0.0985(12) Uiso 0.292(9) 1 d PG C 8 H3C H 0.1797 0.3980 0.2436 0.118 Uiso 0.292(9) 1 d PG C 8 H4C H 0.3256 0.4584 0.3106 0.118 Uiso 0.292(9) 1 d PG C 8 H6C H 0.3393 0.5572 0.5859 0.118 Uiso 0.292(9) 1 d PG C 8 H7C H 0.1934 0.4968 0.5189 0.118 Uiso 0.292(9) 1 d PG C 8 C8C C 0.4357(7) 0.5649(19) 0.5002(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 O9C O 0.4663(13) 0.601(2) 0.5991(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 O10C O 0.4646(12) 0.605(2) 0.456(2) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 C11C C 0.5218(16) 0.698(2) 0.516(3) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8 H11G H 0.5524 0.7004 0.5852 0.148 Uiso 0.292(9) 1 calc PR C 8 H11H H 0.4896 0.7440 0.5133 0.148 Uiso 0.292(9) 1 calc PR C 8 H11I H 0.5619 0.7126 0.4894 0.148 Uiso 0.292(9) 1 calc PR C 8 O1D O 0.8928 0.6706 0.6269 0.0985(12) Uiso 0.227(8) 1 d PD D 8 H1D H 0.9274 0.7133 0.6800 0.118 Uiso 0.227(8) 1 d P D 8 C2D C 0.8356(8) 0.617(3) 0.643(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 C3D C 0.7979(10) 0.615(2) 0.7061(19) 0.0985(12) Uiso 0.227(8) 1 d PG D 8 C4D C 0.7210(9) 0.5505(19) 0.6729(17) 0.0985(12) Uiso 0.227(8) 1 d PG D 8 C5D C 0.6819(8) 0.4871(19) 0.5767(17) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 C6D C 0.7196(10) 0.488(2) 0.5136(19) 0.0985(12) Uiso 0.227(8) 1 d PG D 8 C7D C 0.7965(9) 0.553(3) 0.547(2) 0.0985(12) Uiso 0.227(8) 1 d PG D 8 H3D H 0.8246 0.6587 0.7719 0.118 Uiso 0.227(8) 1 d PG D 8 H4D H 0.6952 0.5497 0.7160 0.118 Uiso 0.227(8) 1 d PG D 8 H6D H 0.6929 0.4449 0.4478 0.118 Uiso 0.227(8) 1 d PG D 8 H7D H 0.8223 0.5539 0.5037 0.118 Uiso 0.227(8) 1 d PG D 8 C8D C 0.5781(9) 0.4122(17) 0.5477(19) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 O9D O 0.5403(13) 0.3547(16) 0.455(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 O10D O 0.5377(9) 0.408(2) 0.604(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 C11D C 0.4468(9) 0.368(3) 0.550(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8 H11J H 0.4214 0.4123 0.5203 0.148 Uiso 0.227(8) 1 d PG D 8 H11K H 0.4251 0.3557 0.5964 0.148 Uiso 0.227(8) 1 d PG D 8 H11L H 0.4329 0.3095 0.4972 0.148 Uiso 0.227(8) 1 d PG D 8 C1A1 C 0.2504(10) 0.5727(13) 0.0730(13) 0.037(2) Uiso 1 1 d G . . H111 H 0.2312 0.5504 -0.0007 0.045 Uiso 1 1 calc R . . O2A1 O 0.3961(9) 0.6157(11) 0.1042(11) 0.0378(15) Uani 1 1 d . . . H212 H 0.3717 0.5716 0.0547 0.045 Uiso 1 1 d . . . C2A1 C 0.3331(9) 0.6491(12) 0.1225(12) 0.0297(19) Uiso 1 1 d . . . H211 H 0.3236 0.6995 0.0918 0.036 Uiso 1 1 calc R . . O3A1 O 0.4347(8) 0.7702(12) 0.2789(12) 0.0374(15) Uani 1 1 d . . . H312 H 0.4694 0.7487 0.3027 0.045 Uiso 1 1 d . . . C3A1 C 0.3615(9) 0.6924(12) 0.2346(12) 0.031(2) Uiso 1 1 d . . . H311 H 0.3738 0.6442 0.2680 0.037 Uiso 1 1 calc R . . C4A1 C 0.2912(9) 0.7256(12) 0.2486(12) 0.029(2) Uiso 1 1 d . . . H411 H 0.2809 0.7760 0.2180 0.035 Uiso 1 1 calc R . . O4A7 O 0.2649(8) 0.4972(12) 0.1104(11) 0.0341(14) Uani 1 1 d . . . O5A1 O 0.1888(8) 0.6047(12) 0.0921(12) 0.0392(15) Uani 1 1 d . . . C5A1 C 0.2102(9) 0.6437(13) 0.1972(13) 0.034(2) Uiso 1 1 d . . . H511 H 0.2205 0.5942 0.2292 0.041 Uiso 1 1 calc R . . O6A1 O 0.1235(9) 0.7461(12) 0.1591(12) 0.062(2) Uani 1 1 d . . . H613 H 0.0880 0.7686 0.1719 0.074 Uiso 1 1 calc R . . C6A1 C 0.1375(10) 0.6706(13) 0.2027(13) 0.047(3) Uiso 1 1 d . . . H611 H 0.1476 0.6924 0.2732 0.057 Uiso 1 1 calc R . . H612 H 0.0870 0.6160 0.1657 0.057 Uiso 1 1 calc R . . C1A2 C 0.3128(9) 0.8550(12) 0.3903(12) 0.0276(19) Uiso 1 1 d . . . H121 H 0.3067 0.8855 0.3381 0.033 Uiso 1 1 calc R . . O2A2 O 0.4652(9) 0.9085(12) 0.4553(11) 0.0340(14) Uani 1 1 d . . . H222 H 0.4580 0.8978 0.4034 0.041 Uiso 1 1 d . . . C2A2 C 0.3961(9) 0.9065(13) 0.4788(12) 0.033(2) Uiso 1 1 d . . . H221 H 0.3957 0.9724 0.5052 0.040 Uiso 1 1 calc R . . O3A2 O 0.4805(8) 0.9114(12) 0.6495(12) 0.0355(15) Uani 1 1 d . . . H322 H 0.5100 0.8717 0.6379 0.043 Uiso 1 1 d . . . C3A2 C 0.4053(9) 0.8604(12) 0.5604(12) 0.0299(19) Uiso 1 1 d . . . H321 H 0.4072 0.7949 0.5359 0.036 Uiso 1 1 calc R . . C4A2 C 0.3331(9) 0.8592(12) 0.5818(12) 0.030(2) Uiso 1 1 d . . . H421 H 0.3372 0.9243 0.6181 0.036 Uiso 1 1 calc R . . O4A1 O 0.3141(8) 0.7616(11) 0.3513(11) 0.0285(13) Uani 1 1 d . . . O5A2 O 0.2466(8) 0.8600(12) 0.4141(11) 0.0331(14) Uani 1 1 d . . . C5A2 C 0.2471(9) 0.8169(13) 0.4884(12) 0.032(2) Uiso 1 1 d . . . H521 H 0.2371 0.7481 0.4605 0.038 Uiso 1 1 calc R . . O6A2 O 0.1881(9) 0.9336(12) 0.5555(12) 0.0524(19) Uani 1 1 d . . . H623 H 0.1787 0.9600 0.5118 0.063 Uiso 1 1 calc R . . C6A2 C 0.1749(10) 0.8356(13) 0.5103(13) 0.038(2) Uiso 1 1 d . . . H621 H 0.1220 0.8112 0.4473 0.046 Uiso 1 1 calc R . . H622 H 0.1687 0.8018 0.5556 0.046 Uiso 1 1 calc R . . C1A3 C 0.3311(10) 0.8389(13) 0.7363(13) 0.034(2) Uiso 1 1 d . . . H131 H 0.3301 0.9054 0.7462 0.041 Uiso 1 1 calc R . . O2A3 O 0.4846(9) 0.8850(11) 0.8274(12) 0.0397(16) Uani 1 1 d . . . H232 H 0.4779 0.9135 0.7966 0.048 Uiso 1 1 d . . . C2A3 C 0.4089(9) 0.8349(13) 0.8201(13) 0.033(2) Uiso 1 1 d . . . H231 H 0.4065 0.8628 0.8841 0.040 Uiso 1 1 calc R . . O3A3 O 0.4785(9) 0.7306(12) 0.8957(12) 0.0408(16) Uani 1 1 d . . . H332 H 0.4788 0.6750 0.8903 0.049 Uiso 1 1 calc R . . C3A3 C 0.4092(9) 0.7331(12) 0.8101(12) 0.031(2) Uiso 1 1 d . . . H331 H 0.4148 0.7041 0.7486 0.037 Uiso 1 1 calc R . . C4A3 C 0.3262(9) 0.6788(13) 0.8029(13) 0.033(2) Uiso 1 1 d . . . H431 H 0.3235 0.7031 0.8673 0.040 Uiso 1 1 calc R . . O4A2 O 0.3374(9) 0.8024(11) 0.6460(11) 0.0323(14) Uani 1 1 d . . . O5A3 O 0.2581(9) 0.7871(12) 0.7321(12) 0.0397(16) Uani 1 1 d . . . C5A3 C 0.2502(9) 0.6888(13) 0.7167(13) 0.037(2) Uiso 1 1 d . E . H531 H 0.2516 0.6602 0.6523 0.044 Uiso 1 1 calc R . . O6A3 O 0.0990(10) 0.6515(13) 0.6231(13) 0.046(4) Uiso 0.69(2) 1 d P E 3 H631 H 0.0713 0.5977 0.5821 0.055 Uiso 0.69(2) 1 calc PR E 3 C6A3 C 0.1682(10) 0.6445(14) 0.7095(14) 0.050(3) Uiso 1 1 d . . . C1A4 C 0.3157(9) 0.5397(12) 0.8536(12) 0.031(2) Uiso 1 1 d . . . H141 H 0.3206 0.5880 0.9133 0.037 Uiso 1 1 calc R . . O2A4 O 0.4671(8) 0.5609(12) 0.9382(11) 0.0366(15) Uani 1 1 d . . . H242 H 0.4689 0.6000 0.9878 0.044 Uiso 1 1 calc R . . C2A4 C 0.3867(9) 0.4946(12) 0.8852(12) 0.031(2) Uiso 1 1 d . . . H241 H 0.3791 0.4612 0.9310 0.037 Uiso 1 1 calc R . . O3A4 O 0.4446(9) 0.3759(12) 0.8272(11) 0.0373(15) Uani 1 1 d . . . H342 H 0.4443 0.3498 0.7805 0.045 Uiso 1 1 d . . . C3A4 C 0.3798(9) 0.4231(13) 0.7957(12) 0.032(2) Uiso 1 1 d . . . H341 H 0.3872 0.4543 0.7483 0.038 Uiso 1 1 calc R . . C4A4 C 0.2941(9) 0.3511(12) 0.7441(12) 0.032(2) Uiso 1 1 d . . . H441 H 0.2902 0.3140 0.7883 0.038 Uiso 1 1 calc R . . O4A3 O 0.3253(9) 0.5838(11) 0.7842(11) 0.0320(14) Uani 1 1 d . . . O5A4 O 0.2366(8) 0.4728(12) 0.8077(11) 0.0367(15) Uani 1 1 d . . . C5A4 C 0.2227(9) 0.3981(12) 0.7207(12) 0.031(2) Uiso 1 1 d . . . H541 H 0.2212 0.4256 0.6674 0.037 Uiso 1 1 calc R . . O6A4 O 0.1375(9) 0.2837(12) 0.7538(12) 0.0509(19) Uani 1 1 d D . . H643 H 0.1328 0.3187 0.8009 0.061 Uiso 1 1 calc R . . C6A4 C 0.1382(10) 0.3316(13) 0.6846(12) 0.043(2) Uiso 1 1 d D . . H641 H 0.0955 0.3664 0.6749 0.051 Uiso 1 1 calc R . . H642 H 0.1229 0.2853 0.6193 0.051 Uiso 1 1 calc R . . C1A5 C 0.2643(10) 0.1929(13) 0.6372(13) 0.037(2) Uiso 1 1 d . . . H151 H 0.2617 0.1832 0.6980 0.044 Uiso 1 1 calc R . . O2A5 O 0.4126(9) 0.2011(12) 0.7031(11) 0.0454(17) Uani 1 1 d . . . H252 H 0.4419 0.1540 0.6820 0.054 Uiso 1 1 d . . . C2A5 C 0.3329(10) 0.1539(13) 0.6227(13) 0.037(2) Uiso 1 1 d . . . H251 H 0.3199 0.0862 0.6162 0.044 Uiso 1 1 calc R . . O3A5 O 0.3935(9) 0.1238(11) 0.5053(11) 0.0409(16) Uani 1 1 d . . . H352 H 0.3656 0.0698 0.4611 0.049 Uiso 1 1 d . . . C3A5 C 0.3319(9) 0.1641(12) 0.5247(12) 0.033(2) Uiso 1 1 d . . . H351 H 0.3443 0.2315 0.5295 0.040 Uiso 1 1 calc R . . C4A5 C 0.2472(10) 0.1107(13) 0.4406(13) 0.035(2) Uiso 1 1 d . . . H451 H 0.2363 0.0429 0.4342 0.042 Uiso 1 1 calc R . . O4A4 O 0.2852(8) 0.2896(11) 0.6522(11) 0.0304(14) Uani 1 1 d . . . O5A5 O 0.1859(9) 0.1477(12) 0.5553(12) 0.0447(17) Uani 1 1 d . . . C5A5 C 0.1800(10) 0.1484(13) 0.4595(13) 0.044(2) Uiso 1 1 d . F . H551 H 0.1865 0.2136 0.4568 0.053 Uiso 1 1 calc R . . O6A5 O 0.0778(10) -0.0045(13) 0.3991(12) 0.051(3) Uiso 0.81(2) 1 d P F 6 H651 H 0.0426 -0.0118 0.4218 0.061 Uiso 0.81(2) 1 calc PR F 6 C6A5 C 0.0922(11) 0.0899(14) 0.3900(14) 0.058(3) Uiso 1 1 d . . . C1A6 C 0.2214(9) 0.0420(13) 0.2686(13) 0.032(2) Uiso 1 1 d . . . H161 H 0.2112 -0.0146 0.2886 0.039 Uiso 1 1 calc R . . O2A6 O 0.3658(9) 0.0375(12) 0.3125(12) 0.0426(16) Uani 1 1 d . . . H262 H 0.4061 0.0833 0.3273 0.051 Uiso 1 1 calc R . . C2A6 C 0.2925(10) 0.0428(13) 0.2374(13) 0.040(2) Uiso 1 1 d . . . H261 H 0.2730 -0.0143 0.1783 0.048 Uiso 1 1 calc R . . O3A6 O 0.3678(9) 0.1270(12) 0.1677(12) 0.0452(17) Uani 1 1 d . . . H362 H 0.4132 0.1279 0.2135 0.054 Uiso 1 1 calc R . . C3A6 C 0.3049(10) 0.1266(13) 0.2031(13) 0.037(2) Uiso 1 1 d . . . H361 H 0.3239 0.1849 0.2608 0.044 Uiso 1 1 calc R . . C4A6 C 0.2251(9) 0.1251(13) 0.1222(12) 0.032(2) Uiso 1 1 d . . . H461 H 0.2096 0.0716 0.0610 0.038 Uiso 1 1 calc R . . O4A5 O 0.2466(9) 0.1229(11) 0.3508(11) 0.0342(14) Uani 1 1 d . . . O5A6 O 0.1467(8) 0.0388(11) 0.1864(11) 0.0328(14) Uani 1 1 d . . . C5A6 C 0.1536(9) 0.1162(12) 0.1525(12) 0.031(2) Uiso 1 1 d . . . H561 H 0.1652 0.1744 0.2069 0.037 Uiso 1 1 calc R . . O6A6 O 0.0051(9) 0.0959(12) 0.0976(12) 0.0476(18) Uani 1 1 d D . . H663 H 0.0271 0.1264 0.1587 0.057 Uiso 1 1 calc R . . C6A6 C 0.0685(9) 0.1003(13) 0.0634(13) 0.039(2) Uiso 1 1 d D . . H661 H 0.0708 0.1522 0.0356 0.047 Uiso 1 1 calc R . . H662 H 0.0551 0.0413 0.0102 0.047 Uiso 1 1 calc R . . C1A7 C 0.2197(9) 0.2120(13) 0.0028(13) 0.033(2) Uiso 1 1 d . . . H171 H 0.2051 0.1465 -0.0416 0.039 Uiso 1 1 calc R . . O2A7 O 0.3648(9) 0.2285(12) 0.0380(12) 0.0430(16) Uani 1 1 d . . . H272 H 0.3985 0.2449 0.0156 0.052 Uiso 1 1 calc R . . C2A7 C 0.2985(10) 0.2695(13) 0.0080(13) 0.035(2) Uiso 1 1 d . . . H271 H 0.2859 0.2717 -0.0605 0.042 Uiso 1 1 calc R . . O3A7 O 0.3920(8) 0.4267(12) 0.0793(12) 0.0384(16) Uani 1 1 d . . . H372 H 0.4328 0.4046 0.1005 0.046 Uiso 1 1 calc R . . C3A7 C 0.3195(9) 0.3693(12) 0.0758(12) 0.030(2) Uiso 1 1 d . . . H371 H 0.3319 0.3683 0.1447 0.036 Uiso 1 1 calc R . . C4A7 C 0.2462(9) 0.4070(12) 0.0386(12) 0.031(2) Uiso 1 1 d . . . H471 H 0.2387 0.4158 -0.0264 0.037 Uiso 1 1 calc R . . O4A6 O 0.2379(9) 0.2118(11) 0.1011(11) 0.0343(14) Uani 1 1 d . . . O5A7 O 0.1516(8) 0.2499(12) -0.0350(11) 0.0336(14) Uani 1 1 d . . . C5A7 C 0.1653(9) 0.3428(13) 0.0226(13) 0.035(2) Uiso 1 1 d . . . H571 H 0.1688 0.3431 0.0891 0.041 Uiso 1 1 calc R . . O6A7 O 0.0815(9) 0.3811(12) -0.1217(12) 0.0453(17) Uani 1 1 d . . . H673 H 0.1130 0.4333 -0.1107 0.054 Uiso 1 1 calc R . . C6A7 C 0.0886(10) 0.3709(13) -0.0325(13) 0.039(2) Uiso 1 1 d . . . H671 H 0.0379 0.3232 -0.0457 0.047 Uiso 1 1 calc R . . H672 H 0.0902 0.4308 0.0107 0.047 Uiso 1 1 calc R . . C1B1 C 0.7866(9) 0.6871(12) 1.0431(12) 0.031(2) Uiso 1 1 d . . . H114 H 0.7966 0.6669 1.1030 0.037 Uiso 1 1 calc R . . O2B1 O 0.6428(9) 0.6744(12) 1.0127(12) 0.0408(16) Uani 1 1 d . . . H215 H 0.6035 0.6681 0.9573 0.049 Uiso 1 1 calc R . . C2B1 C 0.7163(10) 0.7334(13) 1.0258(13) 0.037(2) Uiso 1 1 d . . . H214 H 0.7350 0.7893 1.0860 0.045 Uiso 1 1 calc R . . O3B1 O 0.6397(9) 0.8157(12) 0.9224(11) 0.0406(16) Uani 1 1 d . . . H315 H 0.6166 0.8201 0.8722 0.049 Uiso 1 1 d . . . C3B1 C 0.7038(9) 0.7674(12) 0.9371(13) 0.030(2) Uiso 1 1 d . . . H314 H 0.6860 0.7130 0.8759 0.036 Uiso 1 1 calc R . . C4B1 C 0.7861(10) 0.8340(13) 0.9593(13) 0.035(2) Uiso 1 1 d . . . H414 H 0.8018 0.8921 1.0160 0.042 Uiso 1 1 calc R . . O4B7 O 0.7599(8) 0.6057(11) 0.9587(11) 0.0315(14) Uani 1 1 d . . . O5B1 O 0.8619(9) 0.7472(12) 1.0608(11) 0.0359(15) Uani 1 1 d . . . C5B1 C 0.8563(10) 0.7849(13) 0.9817(13) 0.036(2) Uiso 1 1 d . . . H514 H 0.8446 0.7337 0.9203 0.043 Uiso 1 1 calc R . . O6B1 O 0.9581(9) 0.9245(12) 1.1073(12) 0.059(2) Uani 1 1 d . . . H616 H 1.0010 0.9230 1.1551 0.071 Uiso 1 1 calc R . . C6B1 C 0.9411(10) 0.8535(13) 1.0195(13) 0.047(3) Uiso 1 1 d . . . H614 H 0.9853 0.8207 1.0336 0.056 Uiso 1 1 calc R . . H615 H 0.9415 0.8815 0.9679 0.056 Uiso 1 1 calc R . . C1B2 C 0.7960(10) 0.9515(13) 0.8779(13) 0.034(2) Uiso 1 1 d . . . H124 H 0.8097 0.9909 0.9468 0.041 Uiso 1 1 calc R . . O2B2 O 0.6491(9) 0.9442(12) 0.8228(12) 0.0384(15) Uani 1 1 d . . . H225 H 0.6408 0.9936 0.8497 0.046 Uiso 1 1 calc R . . C2B2 C 0.7187(9) 0.9670(12) 0.8018(12) 0.0288(19) Uiso 1 1 d . . . H224 H 0.7309 1.0340 0.8054 0.035 Uiso 1 1 calc R . . O3B2 O 0.6260(8) 0.9211(12) 0.6262(11) 0.0353(15) Uani 1 1 d . . . H325 H 0.5963 0.8663 0.5585 0.042 Uiso 1 1 d . . . C3B2 C 0.6978(9) 0.9056(12) 0.6979(12) 0.030(2) Uiso 1 1 d . . . H324 H 0.6856 0.8384 0.6937 0.036 Uiso 1 1 calc R . . C4B2 C 0.7718(9) 0.9313(13) 0.6781(12) 0.032(2) Uiso 1 1 d . . . H424 H 0.7805 0.9961 0.6742 0.038 Uiso 1 1 calc R . . O4B1 O 0.7750(8) 0.8556(11) 0.8688(11) 0.0330(14) Uani 1 1 d . . . O5B2 O 0.8651(8) 0.9758(12) 0.8564(11) 0.0348(15) Uani 1 1 d . . . C5B2 C 0.8527(9) 0.9226(12) 0.7584(12) 0.030(2) Uiso 1 1 d . . . H524 H 0.8466 0.8555 0.7535 0.036 Uiso 1 1 calc R . . O6B2 O 0.9370(9) 1.0546(12) 0.7491(12) 0.0447(17) Uani 1 1 d . . . H626 H 0.9838 1.0784 0.7523 0.054 Uiso 1 1 calc R . . C6B2 C 0.9311(10) 0.9619(13) 0.7498(13) 0.039(2) Uiso 1 1 d . . . H624 H 0.9813 0.9607 0.8069 0.046 Uiso 1 1 calc R . . H625 H 0.9292 0.9228 0.6876 0.046 Uiso 1 1 calc R . . C1B3 C 0.7675(10) 0.8995(13) 0.5126(13) 0.036(2) Uiso 1 1 d . . . H134 H 0.7851 0.9693 0.5391 0.044 Uiso 1 1 calc R . . O2B3 O 0.6230(9) 0.9004(12) 0.4388(11) 0.0375(15) Uani 1 1 d . . . H235 H 0.5853 0.9030 0.3865 0.045 Uiso 1 1 calc R . . C2B3 C 0.6848(9) 0.8664(13) 0.4167(12) 0.033(2) Uiso 1 1 d . . . H234 H 0.6943 0.8956 0.3690 0.039 Uiso 1 1 calc R . . O3B3 O 0.5844(9) 0.7346(12) 0.2797(12) 0.0413(16) Uani 1 1 d . . . H335 H 0.5688 0.7817 0.2704 0.050 Uiso 1 1 calc R . . C3B3 C 0.6592(10) 0.7625(13) 0.3688(12) 0.032(2) Uiso 1 1 d . . . H334 H 0.6493 0.7318 0.4154 0.038 Uiso 1 1 calc R . . C4B3 C 0.7320(10) 0.7365(13) 0.3519(12) 0.034(2) Uiso 1 1 d . . . H434 H 0.7415 0.7641 0.3032 0.041 Uiso 1 1 calc R . . O4B2 O 0.7535(8) 0.8641(11) 0.5834(11) 0.0335(14) Uani 1 1 d . . . O5B3 O 0.8314(9) 0.8691(12) 0.4931(12) 0.0427(17) Uani 1 1 d . . . C5B3 C 0.8111(10) 0.7707(13) 0.4508(13) 0.040(2) Uiso 1 1 d . . . H534 H 0.8017 0.7400 0.4976 0.048 Uiso 1 1 calc R . . O6B3 O 0.8979(10) 0.7843(13) 0.3677(14) 0.083(3) Uani 1 1 d . . . H636 H 0.9294 0.8394 0.3961 0.100 Uiso 1 1 calc R . . C6B3 C 0.8861(11) 0.7496(14) 0.4365(14) 0.052(3) Uiso 1 1 d . . . H634 H 0.9374 0.7773 0.5011 0.062 Uiso 1 1 calc R . . H635 H 0.8770 0.6812 0.4147 0.062 Uiso 1 1 calc R . . C1B4 C 0.7053(9) 0.5970(12) 0.2169(12) 0.0288(19) Uiso 1 1 d . . . H144 H 0.7094 0.6468 0.1858 0.035 Uiso 1 1 calc R . . O2B4 O 0.5529(8) 0.5654(12) 0.1390(11) 0.0345(14) Uani 1 1 d . . . H245 H 0.5579 0.6066 0.1126 0.041 Uiso 1 1 calc R . . C2B4 C 0.6209(9) 0.5217(12) 0.1516(12) 0.0288(19) Uiso 1 1 d . . . H244 H 0.6178 0.4922 0.0847 0.035 Uiso 1 1 calc R . . O3B4 O 0.5373(8) 0.3760(12) 0.1350(12) 0.0397(16) Uani 1 1 d . . . H345 H 0.5332 0.3348 0.1618 0.048 Uiso 1 1 calc R . . C3B4 C 0.6135(9) 0.4486(12) 0.1992(13) 0.032(2) Uiso 1 1 d . . . H344 H 0.6137 0.4768 0.2647 0.039 Uiso 1 1 calc R . . C4B4 C 0.6867(9) 0.4090(12) 0.2151(13) 0.031(2) Uiso 1 1 d . . . H444 H 0.6806 0.3717 0.1490 0.038 Uiso 1 1 calc R . . O4B3 O 0.7079(8) 0.6364(11) 0.3129(11) 0.0288(13) Uani 1 1 d . . . O5B4 O 0.7716(8) 0.5563(11) 0.2266(11) 0.0311(14) Uani 1 1 d . . . C5B4 C 0.7712(9) 0.4820(13) 0.2709(13) 0.032(2) Uiso 1 1 d . . . H544 H 0.7822 0.5097 0.3417 0.039 Uiso 1 1 calc R . . O6B4 O 0.8300(9) 0.3997(12) 0.1707(11) 0.0442(17) Uani 1 1 d D . . H646 H 0.7786 0.3724 0.1344 0.053 Uiso 1 1 calc R . . C6B4 C 0.8434(10) 0.4450(13) 0.2699(12) 0.040(2) Uiso 1 1 d D . . H644 H 0.8957 0.4974 0.3039 0.048 Uiso 1 1 calc R . . H645 H 0.8508 0.4002 0.3074 0.048 Uiso 1 1 calc R . . C1B5 C 0.6907(10) 0.2564(13) 0.2385(13) 0.040(2) Uiso 1 1 d . . . H154 H 0.6937 0.2472 0.1736 0.048 Uiso 1 1 calc R . . O2B5 O 0.5397(9) 0.1971(12) 0.1504(12) 0.0475(18) Uani 1 1 d . . . H255 H 0.5442 0.1918 0.0973 0.057 Uiso 1 1 calc R . . C2B5 C 0.6124(10) 0.1866(13) 0.2223(13) 0.040(2) Uiso 1 1 d . . . H254 H 0.6165 0.1224 0.1962 0.048 Uiso 1 1 calc R . . O3B5 O 0.5352(9) 0.1288(12) 0.3033(12) 0.0455(17) Uani 1 1 d . . . H355 H 0.5332 0.1346 0.3578 0.055 Uiso 1 1 calc R . . C3B5 C 0.6075(10) 0.1956(13) 0.3191(13) 0.038(2) Uiso 1 1 d . . . H354 H 0.6027 0.2594 0.3453 0.046 Uiso 1 1 calc R . . C4B5 C 0.6893(10) 0.1854(13) 0.3955(12) 0.036(2) Uiso 1 1 d . . . H454 H 0.6928 0.1203 0.3723 0.043 Uiso 1 1 calc R . . O4B4 O 0.6844(9) 0.3476(12) 0.2733(11) 0.0362(15) Uani 1 1 d . . . O5B5 O 0.7649(9) 0.2441(12) 0.3097(12) 0.0487(18) Uani 1 1 d . . . C5B5 C 0.7658(10) 0.2543(13) 0.4055(13) 0.045(2) Uiso 1 1 d . G . H554 H 0.7659 0.3195 0.4358 0.053 Uiso 1 1 calc R . . O6B5 O 0.8428(12) 0.1339(16) 0.4277(16) 0.093(6) Uiso 0.73(3) 1 d P G 1 H654 H 0.8409 0.1249 0.3709 0.112 Uiso 0.73(3) 1 calc PR G 1 C6B5 C 0.8459(12) 0.2362(15) 0.4717(15) 0.072(4) Uiso 1 1 d . . . C1B6 C 0.6941(9) 0.1318(13) 0.5327(13) 0.033(2) Uiso 1 1 d . . . H164 H 0.6903 0.0739 0.4833 0.039 Uiso 1 1 calc R . . O2B6 O 0.5425(8) 0.0844(12) 0.4687(11) 0.0362(15) Uani 1 1 d . . . H265 H 0.5395 0.0353 0.4279 0.043 Uiso 1 1 calc R . . C2B6 C 0.6201(9) 0.1118(12) 0.5567(12) 0.030(2) Uiso 1 1 d . . . H264 H 0.6234 0.0605 0.5866 0.036 Uiso 1 1 calc R . . O3B6 O 0.5592(9) 0.1811(11) 0.6574(12) 0.0397(16) Uani 1 1 d . . . H365 H 0.5471 0.1183 0.6438 0.048 Uiso 1 1 d . . . C3B6 C 0.6270(9) 0.2010(13) 0.6331(12) 0.032(2) Uiso 1 1 d . . . H364 H 0.6231 0.2527 0.6036 0.039 Uiso 1 1 calc R . . C4B6 C 0.7113(9) 0.2269(12) 0.7229(12) 0.0293(19) Uiso 1 1 d . . . H464 H 0.7129 0.1780 0.7562 0.035 Uiso 1 1 calc R . . O4B5 O 0.6872(8) 0.2019(11) 0.4884(11) 0.0322(14) Uani 1 1 d . . . O5B6 O 0.7701(9) 0.1560(11) 0.6172(11) 0.0370(15) Uani 1 1 d . . . C5B6 C 0.7837(10) 0.2385(13) 0.6948(13) 0.035(2) Uiso 1 1 d . . . H564 H 0.7864 0.2933 0.6703 0.043 Uiso 1 1 calc R . . O6B6 O 0.8689(9) 0.1815(12) 0.8252(11) 0.0418(16) Uani 1 1 d . . . H666 H 0.8985 0.1484 0.8121 0.050 Uiso 1 1 calc R . . C6B6 C 0.8689(10) 0.2520(13) 0.7812(13) 0.036(2) Uiso 1 1 d . . . H664 H 0.9119 0.2534 0.7563 0.043 Uiso 1 1 calc R . . H665 H 0.8848 0.3132 0.8326 0.043 Uiso 1 1 calc R . . C1B7 C 0.7399(10) 0.3243(13) 0.8918(13) 0.036(2) Uiso 1 1 d . . . H174 H 0.7406 0.2620 0.9010 0.044 Uiso 1 1 calc R . . O2B7 O 0.5940(9) 0.2871(12) 0.8470(11) 0.0405(16) Uani 1 1 d . . . H275 H 0.5559 0.3047 0.8583 0.049 Uiso 1 1 calc R . . C2B7 C 0.6717(10) 0.3542(13) 0.9110(13) 0.035(2) Uiso 1 1 d . . . H274 H 0.6837 0.3587 0.9812 0.042 Uiso 1 1 calc R . . O3B7 O 0.6104(9) 0.4828(12) 0.9257(12) 0.0405(16) Uani 1 1 d . . . H375 H 0.5908 0.4453 0.9414 0.049 Uiso 1 1 d . . . C3B7 C 0.6707(9) 0.4503(12) 0.9006(12) 0.031(2) Uiso 1 1 d . . . H374 H 0.6582 0.4477 0.8306 0.038 Uiso 1 1 calc R . . C4B7 C 0.7578(9) 0.5171(12) 0.9729(12) 0.0258(18) Uiso 1 1 d . . . H474 H 0.7685 0.5233 1.0432 0.031 Uiso 1 1 calc R . . O4B6 O 0.7205(9) 0.3152(11) 0.7905(11) 0.0350(15) Uani 1 1 d . . . O5B7 O 0.8196(9) 0.3881(12) 0.9559(11) 0.0374(15) Uani 1 1 d . . . C5B7 C 0.8264(9) 0.4819(13) 0.9521(13) 0.033(2) Uiso 1 1 d . . . H574 H 0.8198 0.4829 0.8848 0.040 Uiso 1 1 calc R . . O6B7 O 0.9285(9) 0.5296(12) 1.1264(12) 0.0425(16) Uani 1 1 d . . . H676 H 0.8853 0.4945 1.1217 0.051 Uiso 1 1 calc R . . C6B7 C 0.9136(10) 0.5373(13) 1.0299(13) 0.038(2) Uiso 1 1 d . . . H674 H 0.9549 0.5146 1.0103 0.046 Uiso 1 1 calc R . . H675 H 0.9218 0.6038 1.0341 0.046 Uiso 1 1 calc R . . O6C5 O 0.038(2) 0.177(3) 0.394(3) 0.036(11) Uiso 0.19(2) 1 d P F 5 H652 H -0.0038 0.1642 0.3379 0.043 Uiso 0.19(2) 1 calc PR F 5 O6C3 O 0.170(3) 0.659(3) 0.799(3) 0.096(14) Uiso 0.31(2) 1 d P E 4 H632 H 0.1275 0.6223 0.7941 0.115 Uiso 0.31(2) 1 calc PR E 4 O6D5 O 0.914(2) 0.332(3) 0.498(3) 0.076(14) Uiso 0.27(3) 1 d P G 2 H655 H 0.9245 0.3308 0.4492 0.091 Uiso 0.27(3) 1 calc PR G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1W 0.058(5) 0.044(4) 0.056(5) 0.006(4) 0.034(4) 0.010(4) O2W 0.069(5) 0.051(5) 0.058(5) 0.020(4) 0.032(4) 0.032(4) O3W 0.064(5) 0.050(5) 0.061(5) 0.008(4) 0.035(4) 0.013(4) O4W 0.064(5) 0.075(6) 0.061(5) 0.030(4) 0.033(4) 0.038(4) O5W 0.066(5) 0.042(4) 0.065(5) 0.011(4) 0.028(4) 0.017(4) O6W 0.057(5) 0.067(5) 0.054(5) 0.018(4) 0.026(4) 0.031(4) O7W 0.099(7) 0.070(6) 0.136(9) 0.053(6) 0.088(7) 0.036(5) O8W 0.132(10) 0.080(7) 0.083(7) 0.024(6) 0.051(7) 0.034(7) O9W 0.082(7) 0.058(6) 0.102(8) 0.013(5) 0.017(6) 0.033(5) O2A1 0.050(4) 0.030(3) 0.038(4) 0.004(3) 0.028(3) 0.010(3) O3A1 0.033(4) 0.040(4) 0.034(4) 0.005(3) 0.016(3) 0.006(3) O4A7 0.047(4) 0.030(3) 0.028(3) 0.011(3) 0.018(3) 0.010(3) O5A1 0.032(4) 0.041(4) 0.035(4) 0.005(3) 0.010(3) 0.008(3) O6A1 0.057(5) 0.078(6) 0.059(5) 0.026(4) 0.024(4) 0.041(5) O2A2 0.037(4) 0.034(3) 0.038(4) 0.016(3) 0.021(3) 0.010(3) O3A2 0.026(3) 0.047(4) 0.033(3) 0.015(3) 0.013(3) 0.008(3) O4A1 0.038(4) 0.023(3) 0.027(3) 0.009(3) 0.015(3) 0.012(3) O5A2 0.037(4) 0.031(3) 0.033(3) 0.008(3) 0.016(3) 0.017(3) O6A2 0.051(4) 0.061(5) 0.051(4) 0.012(4) 0.025(4) 0.033(4) O2A3 0.053(4) 0.023(3) 0.047(4) 0.019(3) 0.024(3) 0.006(3) O3A3 0.043(4) 0.035(4) 0.041(4) 0.021(3) 0.012(3) 0.007(3) O4A2 0.044(4) 0.026(3) 0.035(3) 0.012(3) 0.023(3) 0.012(3) O5A3 0.053(4) 0.030(4) 0.056(4) 0.021(3) 0.037(4) 0.020(3) O2A4 0.040(4) 0.033(3) 0.028(3) -0.001(3) 0.014(3) 0.006(3) O3A4 0.039(4) 0.031(3) 0.037(4) 0.005(3) 0.015(3) 0.013(3) O4A3 0.051(4) 0.024(3) 0.034(3) 0.014(3) 0.028(3) 0.012(3) O5A4 0.033(4) 0.042(4) 0.035(4) 0.012(3) 0.017(3) 0.006(3) O6A4 0.050(4) 0.047(4) 0.072(5) 0.034(4) 0.035(4) 0.012(3) O2A5 0.055(4) 0.036(4) 0.030(4) 0.003(3) 0.007(3) 0.016(3) O3A5 0.044(4) 0.033(4) 0.037(4) 0.005(3) 0.014(3) 0.013(3) O4A4 0.043(4) 0.018(3) 0.028(3) 0.002(3) 0.020(3) 0.003(3) O5A5 0.043(4) 0.045(4) 0.044(4) 0.002(3) 0.028(3) 0.001(3) O2A6 0.044(4) 0.046(4) 0.048(4) 0.026(3) 0.022(3) 0.020(3) O3A6 0.038(4) 0.064(5) 0.049(4) 0.028(4) 0.027(3) 0.021(3) O4A5 0.048(4) 0.025(3) 0.032(3) 0.007(3) 0.021(3) 0.012(3) O5A6 0.037(4) 0.026(3) 0.031(3) 0.011(3) 0.011(3) 0.004(3) O6A6 0.051(4) 0.049(4) 0.047(4) 0.018(3) 0.026(4) 0.011(3) O2A7 0.051(4) 0.039(4) 0.052(4) 0.019(3) 0.031(4) 0.018(3) O3A7 0.033(4) 0.034(4) 0.059(4) 0.030(3) 0.021(3) 0.014(3) O4A6 0.044(4) 0.028(3) 0.030(3) 0.014(3) 0.014(3) 0.009(3) O5A7 0.039(4) 0.027(3) 0.026(3) 0.009(3) 0.009(3) 0.001(3) O6A7 0.044(4) 0.047(4) 0.050(4) 0.023(4) 0.021(3) 0.016(3) O2B1 0.047(4) 0.043(4) 0.054(4) 0.028(3) 0.034(4) 0.020(3) O3B1 0.049(4) 0.044(4) 0.052(4) 0.031(3) 0.032(4) 0.026(3) O4B7 0.044(4) 0.022(3) 0.035(3) 0.012(3) 0.021(3) 0.013(3) O5B1 0.041(4) 0.026(3) 0.039(4) 0.018(3) 0.012(3) 0.008(3) O6B1 0.037(4) 0.038(4) 0.079(6) 0.030(4) 0.001(4) -0.002(3) O2B2 0.044(4) 0.038(4) 0.048(4) 0.022(3) 0.028(3) 0.020(3) O3B2 0.034(4) 0.044(4) 0.032(3) 0.017(3) 0.015(3) 0.015(3) O4B1 0.050(4) 0.025(3) 0.030(3) 0.012(3) 0.023(3) 0.006(3) O5B2 0.036(4) 0.034(4) 0.034(4) 0.009(3) 0.019(3) 0.004(3) O6B2 0.048(4) 0.034(4) 0.073(5) 0.025(4) 0.041(4) 0.016(3) O2B3 0.042(4) 0.037(4) 0.037(4) 0.005(3) 0.022(3) 0.019(3) O3B3 0.038(4) 0.042(4) 0.041(4) 0.007(3) 0.016(3) 0.018(3) O4B2 0.033(3) 0.027(3) 0.035(4) 0.006(3) 0.012(3) 0.008(3) O5B3 0.031(4) 0.043(4) 0.039(4) -0.011(3) 0.019(3) -0.001(3) O6B3 0.066(6) 0.068(6) 0.119(9) 0.004(6) 0.060(6) 0.018(5) O2B4 0.034(4) 0.035(4) 0.036(4) 0.019(3) 0.014(3) 0.012(3) O3B4 0.032(4) 0.035(4) 0.051(4) 0.016(3) 0.017(3) 0.004(3) O4B3 0.037(3) 0.029(3) 0.025(3) 0.007(3) 0.018(3) 0.011(3) O5B4 0.039(4) 0.029(3) 0.036(3) 0.014(3) 0.025(3) 0.013(3) O6B4 0.046(4) 0.037(4) 0.052(4) 0.003(3) 0.030(4) 0.013(3) O2B5 0.062(5) 0.044(4) 0.037(4) 0.019(3) 0.019(3) 0.016(4) O3B5 0.052(4) 0.043(4) 0.037(4) 0.020(3) 0.014(3) 0.005(3) O4B4 0.055(4) 0.033(3) 0.042(4) 0.020(3) 0.036(3) 0.019(3) O5B5 0.061(5) 0.064(5) 0.047(4) 0.027(4) 0.039(4) 0.032(4) O2B6 0.041(4) 0.030(3) 0.028(3) 0.002(3) 0.012(3) 0.007(3) O3B6 0.032(4) 0.036(4) 0.044(4) 0.005(3) 0.016(3) 0.005(3) O4B5 0.048(4) 0.020(3) 0.038(4) 0.013(3) 0.025(3) 0.015(3) O5B6 0.037(4) 0.022(3) 0.044(4) 0.007(3) 0.012(3) 0.011(3) O6B6 0.041(4) 0.049(4) 0.035(4) 0.014(3) 0.013(3) 0.024(3) O2B7 0.043(4) 0.034(4) 0.038(4) 0.002(3) 0.020(3) 0.002(3) O3B7 0.040(4) 0.034(4) 0.044(4) 0.006(3) 0.021(3) 0.007(3) O4B6 0.041(4) 0.030(3) 0.030(3) 0.005(3) 0.013(3) 0.014(3) O5B7 0.040(4) 0.023(3) 0.039(4) 0.007(3) 0.008(3) 0.014(3) O6B7 0.036(4) 0.041(4) 0.037(4) 0.008(3) 0.008(3) 0.004(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 O17W O30C 1.60(5) . ? O18A O18B 0.88(6) . ? O19A O19B 0.81(4) . ? O20A O20B 1.08(3) . ? O21A O21B 0.99(3) . ? O22A O22B 0.68(4) . ? O23A O23B 0.91(2) . ? O24A O24B 1.76(4) . ? O25A O25B 0.79(3) . ? O26A O26B 1.10(4) . ? O27A O27B 0.74(2) . ? O28A O28B 1.03(3) . ? O29A O29B 0.94(3) . ? O30A O30C 0.92(4) . ? O30A O30B 1.02(4) . ? O24B O28B 1.57(5) 1_556 ? O28B O24B 1.57(5) 1_554 ? O30B O30C 1.76(5) . ? O1A C2A 1.354(6) . ? C2A C3A 1.3900 . ? C2A C7A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C5A C8A 1.4787 . ? C6A C7A 1.3900 . ? C8A O9A 1.1929 . ? C8A O10A 1.3430 . ? O10A C11A 1.4017 . ? O1B C2B 1.364(6) . ? C2B C3B 1.3900 . ? C2B C7B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? C5B C8B 1.4734 . ? C6B C7B 1.3900 . ? C8B O9B 1.2153 . ? C8B O10B 1.3355 . ? O10B C11B 1.4368 . ? O1C C2C 1.356(6) . ? C2C C3C 1.3900 . ? C2C C7C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C5C C6C 1.3900 . ? C5C C8C 1.4697 . ? C6C C7C 1.3900 . ? C8C O10C 1.2180 . ? C8C O9C 1.3347 . ? O10C C11C 1.4538 . ? O1D C2D 1.354(6) . ? C2D C3D 1.3900 . ? C2D C7D 1.3900 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C5D C6D 1.3900 . ? C5D C8D 1.8525 . ? C6D C7D 1.3900 . ? C8D O9D 1.3215 . ? C8D O10D 1.3355 . ? O10D C11D 1.4546 . ? C1A1 O5A1 1.388(12) . ? C1A1 O4A7 1.424(12) . ? C1A1 C2A1 1.518(14) . ? O2A1 C2A1 1.414(11) . ? C2A1 C3A1 1.534(13) . ? O3A1 C3A1 1.427(11) . ? C3A1 C4A1 1.510(12) . ? C4A1 O4A1 1.410(11) . ? C4A1 C5A1 1.541(13) . ? O4A7 C4A7 1.449(11) . ? O5A1 C5A1 1.455(12) . ? C5A1 C6A1 1.463(14) . ? O6A1 C6A1 1.476(14) . ? C1A2 O5A2 1.386(11) . ? C1A2 O4A1 1.428(11) . ? C1A2 C2A2 1.499(13) . ? O2A2 C2A2 1.426(11) . ? C2A2 C3A2 1.549(13) . ? O3A2 C3A2 1.425(11) . ? C3A2 C4A2 1.461(13) . ? C4A2 O4A2 1.451(11) . ? C4A2 C5A2 1.544(13) . ? O5A2 C5A2 1.447(11) . ? C5A2 C6A2 1.520(13) . ? O6A2 C6A2 1.439(13) . ? C1A3 O5A3 1.392(12) . ? C1A3 O4A2 1.430(12) . ? C1A3 C2A3 1.510(13) . ? O2A3 C2A3 1.402(12) . ? C2A3 C3A3 1.535(13) . ? O3A3 C3A3 1.429(11) . ? C3A3 C4A3 1.540(13) . ? C4A3 O4A3 1.414(11) . ? C4A3 C5A3 1.549(13) . ? O5A3 C5A3 1.445(12) . ? C5A3 C6A3 1.472(15) . ? O6A3 C6A3 1.464(16) . ? C6A3 O6C3 1.33(4) . ? C1A4 O5A4 1.409(11) . ? C1A4 O4A3 1.442(11) . ? C1A4 C2A4 1.518(13) . ? O2A4 C2A4 1.418(11) . ? C2A4 C3A4 1.498(13) . ? O3A4 C3A4 1.453(11) . ? C3A4 C4A4 1.522(13) . ? C4A4 O4A4 1.440(11) . ? C4A4 C5A4 1.535(13) . ? O5A4 C5A4 1.451(11) . ? C5A4 C6A4 1.498(14) . ? O6A4 C6A4 1.433(6) . ? C1A5 O5A5 1.396(12) . ? C1A5 O4A4 1.410(12) . ? C1A5 C2A5 1.526(14) . ? O2A5 C2A5 1.405(12) . ? C2A5 C3A5 1.549(13) . ? O3A5 C3A5 1.448(11) . ? C3A5 C4A5 1.494(14) . ? C4A5 O4A5 1.435(12) . ? C4A5 C5A5 1.520(14) . ? O5A5 C5A5 1.441(13) . ? C5A5 C6A5 1.490(17) . ? O6A5 C6A5 1.479(16) . ? C6A5 O6C5 1.79(4) . ? C1A6 O4A5 1.410(11) . ? C1A6 O5A6 1.425(11) . ? C1A6 C2A6 1.534(14) . ? O2A6 C2A6 1.403(12) . ? C2A6 C3A6 1.516(14) . ? O3A6 C3A6 1.437(12) . ? C3A6 C4A6 1.481(14) . ? C4A6 O4A6 1.445(11) . ? C4A6 C5A6 1.530(13) . ? O5A6 C5A6 1.412(11) . ? C5A6 C6A6 1.539(13) . ? O6A6 C6A6 1.432(6) . ? C1A7 O5A7 1.418(12) . ? C1A7 O4A6 1.420(11) . ? C1A7 C2A7 1.508(13) . ? O2A7 C2A7 1.408(12) . ? C2A7 C3A7 1.528(13) . ? O3A7 C3A7 1.428(11) . ? C3A7 C4A7 1.488(13) . ? C4A7 C5A7 1.518(13) . ? O5A7 C5A7 1.417(12) . ? C5A7 C6A7 1.503(14) . ? O6A7 C6A7 1.379(12) . ? C1B1 O5B1 1.398(11) . ? C1B1 O4B7 1.430(11) . ? C1B1 C2B1 1.514(13) . ? O2B1 C2B1 1.391(12) . ? C2B1 C3B1 1.523(13) . ? O3B1 C3B1 1.441(11) . ? C3B1 C4B1 1.521(13) . ? C4B1 O4B1 1.454(11) . ? C4B1 C5B1 1.540(14) . ? O4B7 C4B7 1.423(11) . ? O5B1 C5B1 1.442(12) . ? C5B1 C6B1 1.511(15) . ? O6B1 C6B1 1.412(14) . ? C1B2 O4B1 1.418(12) . ? C1B2 O5B2 1.427(11) . ? C1B2 C2B2 1.524(13) . ? O2B2 C2B2 1.426(11) . ? C2B2 C3B2 1.519(13) . ? O3B2 C3B2 1.432(11) . ? C3B2 C4B2 1.495(13) . ? C4B2 O4B2 1.455(12) . ? C4B2 C5B2 1.548(13) . ? O5B2 C5B2 1.448(11) . ? C5B2 C6B2 1.512(14) . ? O6B2 C6B2 1.413(12) . ? C1B3 O4B2 1.413(12) . ? C1B3 O5B3 1.417(12) . ? C1B3 C2B3 1.530(13) . ? O2B3 C2B3 1.427(11) . ? C2B3 C3B3 1.498(13) . ? O3B3 C3B3 1.404(12) . ? C3B3 C4B3 1.529(13) . ? C4B3 O4B3 1.434(12) . ? C4B3 C5B3 1.520(14) . ? O5B3 C5B3 1.420(13) . ? C5B3 C6B3 1.523(15) . ? O6B3 C6B3 1.363(16) . ? C1B4 O5B4 1.408(11) . ? C1B4 O4B3 1.442(11) . ? C1B4 C2B4 1.534(13) . ? O2B4 C2B4 1.458(11) . ? C2B4 C3B4 1.492(13) . ? O3B4 C3B4 1.426(12) . ? C3B4 C4B4 1.497(13) . ? C4B4 O4B4 1.450(11) . ? C4B4 C5B4 1.513(13) . ? O5B4 C5B4 1.459(11) . ? C5B4 C6B4 1.503(13) . ? O6B4 C6B4 1.429(6) . ? C1B5 O4B4 1.417(12) . ? C1B5 O5B5 1.433(13) . ? C1B5 C2B5 1.522(15) . ? O2B5 C2B5 1.407(13) . ? C2B5 C3B5 1.504(14) . ? O3B5 C3B5 1.418(12) . ? C3B5 C4B5 1.544(14) . ? C4B5 O4B5 1.412(12) . ? C4B5 C5B5 1.527(15) . ? O5B5 C5B5 1.442(13) . ? C5B5 C6B5 1.518(19) . ? O6B5 C6B5 1.54(2) . ? C6B5 O6D5 1.61(4) . ? C1B6 O5B6 1.386(11) . ? C1B6 O4B5 1.398(11) . ? C1B6 C2B6 1.521(13) . ? O2B6 C2B6 1.424(11) . ? C2B6 C3B6 1.535(13) . ? O3B6 C3B6 1.420(12) . ? C3B6 C4B6 1.511(13) . ? C4B6 O4B6 1.443(11) . ? C4B6 C5B6 1.525(13) . ? O5B6 C5B6 1.435(12) . ? C5B6 C6B6 1.528(14) . ? O6B6 C6B6 1.405(12) . ? C1B7 O5B7 1.407(12) . ? C1B7 O4B6 1.425(12) . ? C1B7 C2B7 1.488(14) . ? O2B7 C2B7 1.404(12) . ? C2B7 C3B7 1.523(13) . ? O3B7 C3B7 1.411(11) . ? C3B7 C4B7 1.528(13) . ? C4B7 C5B7 1.539(12) . ? O5B7 C5B7 1.442(12) . ? C5B7 C6B7 1.498(14) . ? O6B7 C6B7 1.440(12) . ? 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 O30C O30A O30B 131(5) . . ? O28B O24B O24A 123(2) 1_556 . ? O28A O28B O24B 177(3) . 1_554 ? O30A O30B O30C 23(3) . . ? O30A O30C O17W 119(4) . . ? O30A O30C O30B 26(3) . . ? O17W O30C O30B 109(3) . . ? O1A C2A C3A 117.8(13) . . ? O1A C2A C7A 122.0(13) . . ? C3A C2A C7A 120.0 . . ? C4A C3A C2A 120.0 . . ? C5A C4A C3A 120.0 . . ? C4A C5A C6A 120.0 . . ? C4A C5A C8A 120.9 . . ? C6A C5A C8A 119.1 . . ? C7A C6A C5A 120.0 . . ? C6A C7A C2A 120.0 . . ? O9A C8A O10A 125.4 . . ? O9A C8A C5A 121.3 . . ? O10A C8A C5A 112.3 . . ? C8A O10A C11A 124.3 . . ? O1B C2B C3B 120.2(10) . . ? O1B C2B C7B 119.6(10) . . ? C3B C2B C7B 120.0 . . ? C4B C3B C2B 120.0 . . ? C5B C4B C3B 120.0 . . ? C4B C5B C6B 120.0 . . ? C4B C5B C8B 121.1 . . ? C6B C5B C8B 118.4 . . ? C5B C6B C7B 120.0 . . ? C6B C7B C2B 120.0 . . ? O9B C8B O10B 122.1 . . ? O9B C8B C5B 121.5 . . ? O10B C8B C5B 116.4 . . ? C8B O10B C11B 121.0 . . ? O1C C2C C3C 122(2) . . ? O1C C2C C7C 116(2) . . ? C3C C2C C7C 120.0 . . ? C4C C3C C2C 120.0 . . ? C3C C4C C5C 120.0 . . ? C6C C5C C4C 120.0 . . ? C6C C5C C8C 116.1 . . ? C4C C5C C8C 123.3 . . ? C5C C6C C7C 120.0 . . ? C6C C7C C2C 120.0 . . ? O10C C8C O9C 119.7 . . ? O10C C8C C5C 121.5 . . ? O9C C8C C5C 110.8 . . ? C8C O10C C11C 115.1 . . ? O1D C2D C3D 144(2) . . ? O1D C2D C7D 95(2) . . ? C3D C2D C7D 120.0 . . ? C2D C3D C4D 120.0 . . ? C3D C4D C5D 120.0 . . ? C6D C5D C4D 120.0 . . ? C6D C5D C8D 127.9 . . ? C4D C5D C8D 112.0 . . ? C7D C6D C5D 120.0 . . ? C6D C7D C2D 120.0 . . ? O9D C8D O10D 117.5 . . ? O9D C8D C5D 111.2 . . ? O10D C8D C5D 131.2 . . ? C8D O10D C11D 116.2 . . ? O5A1 C1A1 O4A7 110.2(7) . . ? O5A1 C1A1 C2A1 111.4(8) . . ? O4A7 C1A1 C2A1 108.0(7) . . ? O2A1 C2A1 C1A1 111.2(8) . . ? O2A1 C2A1 C3A1 111.3(7) . . ? C1A1 C2A1 C3A1 111.4(7) . . ? O3A1 C3A1 C4A1 108.8(7) . . ? O3A1 C3A1 C2A1 111.1(7) . . ? C4A1 C3A1 C2A1 108.4(7) . . ? O4A1 C4A1 C3A1 109.6(7) . . ? O4A1 C4A1 C5A1 109.8(7) . . ? C3A1 C4A1 C5A1 109.8(7) . . ? C1A1 O4A7 C4A7 117.4(7) . . ? C1A1 O5A1 C5A1 115.0(7) . . ? O5A1 C5A1 C6A1 107.3(8) . . ? O5A1 C5A1 C4A1 109.4(7) . . ? C6A1 C5A1 C4A1 113.5(8) . . ? C5A1 C6A1 O6A1 109.4(9) . . ? O5A2 C1A2 O4A1 113.4(7) . . ? O5A2 C1A2 C2A2 111.6(7) . . ? O4A1 C1A2 C2A2 108.1(7) . . ? O2A2 C2A2 C1A2 113.1(8) . . ? O2A2 C2A2 C3A2 111.0(7) . . ? C1A2 C2A2 C3A2 108.1(7) . . ? O3A2 C3A2 C4A2 109.2(7) . . ? O3A2 C3A2 C2A2 110.4(7) . . ? C4A2 C3A2 C2A2 109.3(7) . . ? O4A2 C4A2 C3A2 107.2(7) . . ? O4A2 C4A2 C5A2 107.8(7) . . ? C3A2 C4A2 C5A2 114.0(8) . . ? C4A1 O4A1 C1A2 118.2(6) . . ? C1A2 O5A2 C5A2 113.6(6) . . ? O5A2 C5A2 C6A2 106.0(7) . . ? O5A2 C5A2 C4A2 109.5(7) . . ? C6A2 C5A2 C4A2 112.4(8) . . ? O6A2 C6A2 C5A2 112.0(8) . . ? O5A3 C1A3 O4A2 110.6(8) . . ? O5A3 C1A3 C2A3 111.5(8) . . ? O4A2 C1A3 C2A3 106.8(7) . . ? O2A3 C2A3 C1A3 114.1(8) . . ? O2A3 C2A3 C3A3 109.4(7) . . ? C1A3 C2A3 C3A3 110.4(8) . . ? O3A3 C3A3 C2A3 109.4(7) . . ? O3A3 C3A3 C4A3 109.6(7) . . ? C2A3 C3A3 C4A3 109.1(7) . . ? O4A3 C4A3 C3A3 107.5(7) . . ? O4A3 C4A3 C5A3 109.8(8) . . ? C3A3 C4A3 C5A3 110.3(8) . . ? C1A3 O4A2 C4A2 119.2(7) . . ? C1A3 O5A3 C5A3 115.7(7) . . ? O5A3 C5A3 C6A3 108.3(8) . . ? O5A3 C5A3 C4A3 108.5(8) . . ? C6A3 C5A3 C4A3 113.7(9) . . ? O6C3 C6A3 O6A3 124.1(19) . . ? O6C3 C6A3 C5A3 111.7(19) . . ? O6A3 C6A3 C5A3 111.0(9) . . ? O5A4 C1A4 O4A3 110.0(7) . . ? O5A4 C1A4 C2A4 111.3(7) . . ? O4A3 C1A4 C2A4 106.8(7) . . ? O2A4 C2A4 C3A4 111.7(7) . . ? O2A4 C2A4 C1A4 112.6(7) . . ? C3A4 C2A4 C1A4 109.5(8) . . ? O3A4 C3A4 C2A4 109.3(7) . . ? O3A4 C3A4 C4A4 108.8(7) . . ? C2A4 C3A4 C4A4 109.7(7) . . ? O4A4 C4A4 C3A4 108.7(7) . . ? O4A4 C4A4 C5A4 109.0(7) . . ? C3A4 C4A4 C5A4 111.3(8) . . ? C4A3 O4A3 C1A4 117.6(7) . . ? C1A4 O5A4 C5A4 114.5(7) . . ? O5A4 C5A4 C6A4 107.4(7) . . ? O5A4 C5A4 C4A4 111.4(7) . . ? C6A4 C5A4 C4A4 113.0(8) . . ? O6A4 C6A4 C5A4 111.5(8) . . ? O5A5 C1A5 O4A4 110.4(8) . . ? O5A5 C1A5 C2A5 111.2(8) . . ? O4A4 C1A5 C2A5 109.1(8) . . ? O2A5 C2A5 C1A5 111.8(8) . . ? O2A5 C2A5 C3A5 110.1(8) . . ? C1A5 C2A5 C3A5 107.7(8) . . ? O3A5 C3A5 C4A5 107.9(8) . . ? O3A5 C3A5 C2A5 109.6(7) . . ? C4A5 C3A5 C2A5 108.6(8) . . ? O4A5 C4A5 C3A5 107.8(8) . . ? O4A5 C4A5 C5A5 109.5(8) . . ? C3A5 C4A5 C5A5 109.8(8) . . ? C1A5 O4A4 C4A4 117.2(7) . . ? C1A5 O5A5 C5A5 116.3(7) . . ? O5A5 C5A5 C6A5 102.3(9) . . ? O5A5 C5A5 C4A5 110.7(8) . . ? C6A5 C5A5 C4A5 114.3(9) . . ? O6A5 C6A5 C5A5 111.3(10) . . ? O6A5 C6A5 O6C5 133.5(14) . . ? C5A5 C6A5 O6C5 99.8(14) . . ? O4A5 C1A6 O5A6 111.2(7) . . ? O4A5 C1A6 C2A6 108.5(8) . . ? O5A6 C1A6 C2A6 109.4(8) . . ? O2A6 C2A6 C3A6 114.3(8) . . ? O2A6 C2A6 C1A6 111.9(8) . . ? C3A6 C2A6 C1A6 108.7(8) . . ? O3A6 C3A6 C4A6 109.2(8) . . ? O3A6 C3A6 C2A6 110.4(8) . . ? C4A6 C3A6 C2A6 110.6(8) . . ? O4A6 C4A6 C3A6 108.1(7) . . ? O4A6 C4A6 C5A6 108.8(7) . . ? C3A6 C4A6 C5A6 111.5(8) . . ? C1A6 O4A5 C4A5 117.7(7) . . ? C5A6 O5A6 C1A6 114.2(7) . . ? O5A6 C5A6 C4A6 110.4(7) . . ? O5A6 C5A6 C6A6 107.1(7) . . ? C4A6 C5A6 C6A6 111.2(7) . . ? O6A6 C6A6 C5A6 108.3(7) . . ? O5A7 C1A7 O4A6 110.9(7) . . ? O5A7 C1A7 C2A7 110.8(7) . . ? O4A6 C1A7 C2A7 107.1(7) . . ? O2A7 C2A7 C1A7 111.4(8) . . ? O2A7 C2A7 C3A7 113.4(8) . . ? C1A7 C2A7 C3A7 108.6(8) . . ? O3A7 C3A7 C4A7 110.6(7) . . ? O3A7 C3A7 C2A7 110.1(7) . . ? C4A7 C3A7 C2A7 109.7(8) . . ? O4A7 C4A7 C3A7 108.1(7) . . ? O4A7 C4A7 C5A7 109.9(7) . . ? C3A7 C4A7 C5A7 112.6(8) . . ? C1A7 O4A6 C4A6 120.9(7) . . ? C5A7 O5A7 C1A7 114.2(7) . . ? O5A7 C5A7 C6A7 105.7(7) . . ? O5A7 C5A7 C4A7 111.6(7) . . ? C6A7 C5A7 C4A7 113.0(8) . . ? O6A7 C6A7 C5A7 113.8(8) . . ? O5B1 C1B1 O4B7 110.8(7) . . ? O5B1 C1B1 C2B1 112.5(7) . . ? O4B7 C1B1 C2B1 108.6(7) . . ? O2B1 C2B1 C1B1 112.1(8) . . ? O2B1 C2B1 C3B1 112.5(8) . . ? C1B1 C2B1 C3B1 108.0(8) . . ? O3B1 C3B1 C4B1 109.7(7) . . ? O3B1 C3B1 C2B1 108.7(7) . . ? C4B1 C3B1 C2B1 108.9(8) . . ? O4B1 C4B1 C3B1 107.4(7) . . ? O4B1 C4B1 C5B1 106.3(7) . . ? C3B1 C4B1 C5B1 110.1(8) . . ? C4B7 O4B7 C1B1 119.1(6) . . ? C1B1 O5B1 C5B1 114.6(7) . . ? O5B1 C5B1 C6B1 105.9(8) . . ? O5B1 C5B1 C4B1 109.9(7) . . ? C6B1 C5B1 C4B1 111.0(8) . . ? O6B1 C6B1 C5B1 109.8(8) . . ? O4B1 C1B2 O5B2 111.4(7) . . ? O4B1 C1B2 C2B2 106.6(7) . . ? O5B2 C1B2 C2B2 109.0(7) . . ? O2B2 C2B2 C3B2 109.7(7) . . ? O2B2 C2B2 C1B2 109.9(7) . . ? C3B2 C2B2 C1B2 109.3(7) . . ? O3B2 C3B2 C4B2 109.7(7) . . ? O3B2 C3B2 C2B2 109.3(7) . . ? C4B2 C3B2 C2B2 108.4(7) . . ? O4B2 C4B2 C3B2 106.7(7) . . ? O4B2 C4B2 C5B2 107.3(7) . . ? C3B2 C4B2 C5B2 111.5(8) . . ? C1B2 O4B1 C4B1 116.7(7) . . ? C1B2 O5B2 C5B2 114.9(7) . . ? O5B2 C5B2 C6B2 106.2(7) . . ? O5B2 C5B2 C4B2 109.3(7) . . ? C6B2 C5B2 C4B2 113.0(8) . . ? O6B2 C6B2 C5B2 110.0(8) . . ? O4B2 C1B3 O5B3 111.3(8) . . ? O4B2 C1B3 C2B3 108.2(7) . . ? O5B3 C1B3 C2B3 110.4(8) . . ? O2B3 C2B3 C3B3 113.8(8) . . ? O2B3 C2B3 C1B3 108.7(7) . . ? C3B3 C2B3 C1B3 111.3(8) . . ? O3B3 C3B3 C2B3 110.0(7) . . ? O3B3 C3B3 C4B3 112.4(8) . . ? C2B3 C3B3 C4B3 107.7(8) . . ? O4B3 C4B3 C5B3 109.8(7) . . ? O4B3 C4B3 C3B3 106.2(7) . . ? C5B3 C4B3 C3B3 109.6(8) . . ? C1B3 O4B2 C4B2 117.4(7) . . ? C1B3 O5B3 C5B3 113.6(7) . . ? O5B3 C5B3 C4B3 109.8(8) . . ? O5B3 C5B3 C6B3 107.1(8) . . ? C4B3 C5B3 C6B3 111.2(9) . . ? O6B3 C6B3 C5B3 111.8(10) . . ? O5B4 C1B4 O4B3 110.6(7) . . ? O5B4 C1B4 C2B4 109.5(7) . . ? O4B3 C1B4 C2B4 107.4(7) . . ? O2B4 C2B4 C3B4 110.4(7) . . ? O2B4 C2B4 C1B4 108.9(7) . . ? C3B4 C2B4 C1B4 110.0(7) . . ? O3B4 C3B4 C2B4 109.5(7) . . ? O3B4 C3B4 C4B4 109.3(8) . . ? C2B4 C3B4 C4B4 108.6(7) . . ? O4B4 C4B4 C3B4 107.6(7) . . ? O4B4 C4B4 C5B4 108.0(7) . . ? C3B4 C4B4 C5B4 113.8(8) . . ? C4B3 O4B3 C1B4 116.0(7) . . ? C1B4 O5B4 C5B4 114.2(6) . . ? O5B4 C5B4 C6B4 105.9(7) . . ? O5B4 C5B4 C4B4 110.6(7) . . ? C6B4 C5B4 C4B4 114.0(8) . . ? O6B4 C6B4 C5B4 112.0(7) . . ? O4B4 C1B5 O5B5 110.1(8) . . ? O4B4 C1B5 C2B5 108.1(8) . . ? O5B5 C1B5 C2B5 110.6(8) . . ? O2B5 C2B5 C3B5 111.5(8) . . ? O2B5 C2B5 C1B5 110.6(8) . . ? C3B5 C2B5 C1B5 111.0(8) . . ? O3B5 C3B5 C2B5 110.4(8) . . ? O3B5 C3B5 C4B5 112.0(8) . . ? C2B5 C3B5 C4B5 109.2(8) . . ? O4B5 C4B5 C5B5 110.3(8) . . ? O4B5 C4B5 C3B5 108.8(7) . . ? C5B5 C4B5 C3B5 110.4(8) . . ? C1B5 O4B4 C4B4 118.0(7) . . ? C1B5 O5B5 C5B5 113.5(7) . . ? O5B5 C5B5 C6B5 107.7(9) . . ? O5B5 C5B5 C4B5 111.1(8) . . ? C6B5 C5B5 C4B5 109.9(10) . . ? C5B5 C6B5 O6B5 108.9(12) . . ? C5B5 C6B5 O6D5 100.2(16) . . ? O6B5 C6B5 O6D5 131.0(18) . . ? O5B6 C1B6 O4B5 112.0(7) . . ? O5B6 C1B6 C2B6 111.4(8) . . ? O4B5 C1B6 C2B6 108.5(7) . . ? O2B6 C2B6 C1B6 110.7(7) . . ? O2B6 C2B6 C3B6 110.6(7) . . ? C1B6 C2B6 C3B6 107.8(7) . . ? O3B6 C3B6 C4B6 111.9(8) . . ? O3B6 C3B6 C2B6 107.6(7) . . ? C4B6 C3B6 C2B6 107.5(7) . . ? O4B6 C4B6 C3B6 107.2(7) . . ? O4B6 C4B6 C5B6 108.4(7) . . ? C3B6 C4B6 C5B6 111.9(8) . . ? C1B6 O4B5 C4B5 118.7(7) . . ? C1B6 O5B6 C5B6 114.1(7) . . ? O5B6 C5B6 C4B6 109.7(8) . . ? O5B6 C5B6 C6B6 106.2(7) . . ? C4B6 C5B6 C6B6 113.3(8) . . ? O6B6 C6B6 C5B6 113.0(8) . . ? O5B7 C1B7 O4B6 110.2(7) . . ? O5B7 C1B7 C2B7 112.4(8) . . ? O4B6 C1B7 C2B7 107.3(8) . . ? O2B7 C2B7 C1B7 110.2(8) . . ? O2B7 C2B7 C3B7 111.9(8) . . ? C1B7 C2B7 C3B7 110.3(8) . . ? O3B7 C3B7 C2B7 111.1(7) . . ? O3B7 C3B7 C4B7 108.8(7) . . ? C2B7 C3B7 C4B7 107.4(7) . . ? O4B7 C4B7 C3B7 108.1(7) . . ? O4B7 C4B7 C5B7 108.6(7) . . ? C3B7 C4B7 C5B7 110.8(7) . . ? C1B7 O4B6 C4B6 119.8(7) . . ? C1B7 O5B7 C5B7 114.6(7) . . ? O5B7 C5B7 C6B7 104.8(7) . . ? O5B7 C5B7 C4B7 109.4(7) . . ? C6B7 C5B7 C4B7 112.8(8) . . ? O6B7 C6B7 C5B7 111.6(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O30B O30A O30C O17W 73(7) . . . . ? O30A O30B O30C O17W -118(7) . . . . ? O1A C2A C3A C4A 176.2(14) . . . . ? C7A C2A C3A C4A 0.0 . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C5A C8A 178.5 . . . . ? C4A C5A C6A C7A 0.0 . . . . ? C8A C5A C6A C7A -178.6 . . . . ? C5A C6A C7A C2A 0.0 . . . . ? O1A C2A C7A C6A -176.0(14) . . . . ? C3A C2A C7A C6A 0.0 . . . . ? C4A C5A C8A O9A 173.4 . . . . ? C6A C5A C8A O9A -8.0 . . . . ? C4A C5A C8A O10A 3.9 . . . . ? C6A C5A C8A O10A -177.6 . . . . ? O9A C8A O10A C11A -7.5 . . . . ? C5A C8A O10A C11A 161.5 . . . . ? O1B C2B C3B C4B 175.6(12) . . . . ? C7B C2B C3B C4B 0.0 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C8B 171.6 . . . . ? C4B C5B C6B C7B 0.0 . . . . ? C8B C5B C6B C7B -171.8 . . . . ? C5B C6B C7B C2B 0.0 . . . . ? O1B C2B C7B C6B -175.6(12) . . . . ? C3B C2B C7B C6B 0.0 . . . . ? C4B C5B C8B O9B -176.4 . . . . ? C6B C5B C8B O9B -4.6 . . . . ? C4B C5B C8B O10B 6.1 . . . . ? C6B C5B C8B O10B 177.8 . . . . ? O9B C8B O10B C11B -6.6 . . . . ? C5B C8B O10B C11B 171.0 . . . . ? O1C C2C C3C C4C 162(2) . . . . ? C7C C2C C3C C4C 0.0 . . . . ? C2C C3C C4C C5C 0.0 . . . . ? C3C C4C C5C C6C 0.0 . . . . ? C3C C4C C5C C8C -170.9 . . . . ? C4C C5C C6C C7C 0.0 . . . . ? C8C C5C C6C C7C 171.6 . . . . ? C5C C6C C7C C2C 0.0 . . . . ? O1C C2C C7C C6C -163(2) . . . . ? C3C C2C C7C C6C 0.0 . . . . ? C6C C5C C8C O10C -137.5 . . . . ? C4C C5C C8C O10C 33.7 . . . . ? C6C C5C C8C O9C 11.0 . . . . ? C4C C5C C8C O9C -177.7 . . . . ? O9C C8C O10C C11C -9.7 . . . . ? C5C C8C O10C C11C 136.2 . . . . ? O1D C2D C3D C4D 159.1(18) . . . . ? C7D C2D C3D C4D 0.0 . . . . ? C2D C3D C4D C5D 0.0 . . . . ? C3D C4D C5D C6D 0.0 . . . . ? C3D C4D C5D C8D -177.1 . . . . ? C4D C5D C6D C7D 0.0 . . . . ? C8D C5D C6D C7D 176.6 . . . . ? C5D C6D C7D C2D 0.0 . . . . ? O1D C2D C7D C6D -167.7(16) . . . . ? C3D C2D C7D C6D 0.0 . . . . ? C6D C5D C8D O9D 0.7 . . . . ? C4D C5D C8D O9D 177.6 . . . . ? C6D C5D C8D O10D -179.4 . . . . ? C4D C5D C8D O10D -2.5 . . . . ? O9D C8D O10D C11D -22.6 . . . . ? C5D C8D O10D C11D 157.5 . . . . ? O5A1 C1A1 C2A1 O2A1 179.0(7) . . . . ? O4A7 C1A1 C2A1 O2A1 57.8(9) . . . . ? O5A1 C1A1 C2A1 C3A1 54.2(10) . . . . ? O4A7 C1A1 C2A1 C3A1 -67.0(9) . . . . ? O2A1 C2A1 C3A1 O3A1 61.0(10) . . . . ? C1A1 C2A1 C3A1 O3A1 -174.3(7) . . . . ? O2A1 C2A1 C3A1 C4A1 -179.5(7) . . . . ? C1A1 C2A1 C3A1 C4A1 -54.7(10) . . . . ? O3A1 C3A1 C4A1 O4A1 -61.9(9) . . . . ? C2A1 C3A1 C4A1 O4A1 177.1(7) . . . . ? O3A1 C3A1 C4A1 C5A1 177.5(7) . . . . ? C2A1 C3A1 C4A1 C5A1 56.5(9) . . . . ? O5A1 C1A1 O4A7 C4A7 116.8(8) . . . . ? C2A1 C1A1 O4A7 C4A7 -121.3(8) . . . . ? O4A7 C1A1 O5A1 C5A1 63.2(10) . . . . ? C2A1 C1A1 O5A1 C5A1 -56.7(10) . . . . ? C1A1 O5A1 C5A1 C6A1 -178.1(8) . . . . ? C1A1 O5A1 C5A1 C4A1 58.3(10) . . . . ? O4A1 C4A1 C5A1 O5A1 -177.8(7) . . . . ? C3A1 C4A1 C5A1 O5A1 -57.3(9) . . . . ? O4A1 C4A1 C5A1 C6A1 62.4(10) . . . . ? C3A1 C4A1 C5A1 C6A1 -177.1(8) . . . . ? O5A1 C5A1 C6A1 O6A1 -64.4(10) . . . . ? C4A1 C5A1 C6A1 O6A1 56.6(11) . . . . ? O5A2 C1A2 C2A2 O2A2 -175.8(7) . . . . ? O4A1 C1A2 C2A2 O2A2 58.8(9) . . . . ? O5A2 C1A2 C2A2 C3A2 61.0(9) . . . . ? O4A1 C1A2 C2A2 C3A2 -64.4(9) . . . . ? O2A2 C2A2 C3A2 O3A2 60.3(10) . . . . ? C1A2 C2A2 C3A2 O3A2 -175.2(7) . . . . ? O2A2 C2A2 C3A2 C4A2 -179.6(7) . . . . ? C1A2 C2A2 C3A2 C4A2 -55.1(10) . . . . ? O3A2 C3A2 C4A2 O4A2 -68.2(9) . . . . ? C2A2 C3A2 C4A2 O4A2 170.9(7) . . . . ? O3A2 C3A2 C4A2 C5A2 172.5(7) . . . . ? C2A2 C3A2 C4A2 C5A2 51.6(10) . . . . ? C3A1 C4A1 O4A1 C1A2 124.0(8) . . . . ? C5A1 C4A1 O4A1 C1A2 -115.3(8) . . . . ? O5A2 C1A2 O4A1 C4A1 107.3(8) . . . . ? C2A2 C1A2 O4A1 C4A1 -128.4(8) . . . . ? O4A1 C1A2 O5A2 C5A2 59.8(9) . . . . ? C2A2 C1A2 O5A2 C5A2 -62.6(9) . . . . ? C1A2 O5A2 C5A2 C6A2 175.8(7) . . . . ? C1A2 O5A2 C5A2 C4A2 54.3(9) . . . . ? O4A2 C4A2 C5A2 O5A2 -169.0(7) . . . . ? C3A2 C4A2 C5A2 O5A2 -50.1(10) . . . . ? O4A2 C4A2 C5A2 C6A2 73.4(9) . . . . ? C3A2 C4A2 C5A2 C6A2 -167.6(8) . . . . ? O5A2 C5A2 C6A2 O6A2 -64.8(10) . . . . ? C4A2 C5A2 C6A2 O6A2 54.8(11) . . . . ? O5A3 C1A3 C2A3 O2A3 179.3(7) . . . . ? O4A2 C1A3 C2A3 O2A3 58.4(10) . . . . ? O5A3 C1A3 C2A3 C3A3 55.6(10) . . . . ? O4A2 C1A3 C2A3 C3A3 -65.3(9) . . . . ? O2A3 C2A3 C3A3 O3A3 59.8(10) . . . . ? C1A3 C2A3 C3A3 O3A3 -173.8(7) . . . . ? O2A3 C2A3 C3A3 C4A3 179.6(7) . . . . ? C1A3 C2A3 C3A3 C4A3 -54.0(10) . . . . ? O3A3 C3A3 C4A3 O4A3 -65.8(9) . . . . ? C2A3 C3A3 C4A3 O4A3 174.5(7) . . . . ? O3A3 C3A3 C4A3 C5A3 174.4(7) . . . . ? C2A3 C3A3 C4A3 C5A3 54.7(10) . . . . ? O5A3 C1A3 O4A2 C4A2 114.7(8) . . . . ? C2A3 C1A3 O4A2 C4A2 -123.9(8) . . . . ? C3A2 C4A2 O4A2 C1A3 129.2(8) . . . . ? C5A2 C4A2 O4A2 C1A3 -107.6(8) . . . . ? O4A2 C1A3 O5A3 C5A3 58.9(10) . . . . ? C2A3 C1A3 O5A3 C5A3 -59.7(10) . . . . ? C1A3 O5A3 C5A3 C6A3 -177.3(8) . . . . ? C1A3 O5A3 C5A3 C4A3 58.8(10) . . . . ? O4A3 C4A3 C5A3 O5A3 -173.5(7) . . . . ? C3A3 C4A3 C5A3 O5A3 -55.2(10) . . . . ? O4A3 C4A3 C5A3 C6A3 66.0(11) . . . . ? C3A3 C4A3 C5A3 C6A3 -175.7(8) . . . . ? O5A3 C5A3 C6A3 O6C3 -80(2) . . . . ? C4A3 C5A3 C6A3 O6C3 40(2) . . . . ? O5A3 C5A3 C6A3 O6A3 62.9(11) . . . . ? C4A3 C5A3 C6A3 O6A3 -176.5(9) . . . . ? O5A4 C1A4 C2A4 O2A4 -175.7(7) . . . . ? O4A3 C1A4 C2A4 O2A4 64.3(9) . . . . ? O5A4 C1A4 C2A4 C3A4 59.3(10) . . . . ? O4A3 C1A4 C2A4 C3A4 -60.7(9) . . . . ? O2A4 C2A4 C3A4 O3A4 58.2(9) . . . . ? C1A4 C2A4 C3A4 O3A4 -176.3(7) . . . . ? O2A4 C2A4 C3A4 C4A4 177.5(7) . . . . ? C1A4 C2A4 C3A4 C4A4 -57.0(10) . . . . ? O3A4 C3A4 C4A4 O4A4 -67.1(9) . . . . ? C2A4 C3A4 C4A4 O4A4 173.4(7) . . . . ? O3A4 C3A4 C4A4 C5A4 172.9(7) . . . . ? C2A4 C3A4 C4A4 C5A4 53.3(10) . . . . ? C3A3 C4A3 O4A3 C1A4 122.9(8) . . . . ? C5A3 C4A3 O4A3 C1A4 -117.0(8) . . . . ? O5A4 C1A4 O4A3 C4A3 111.0(8) . . . . ? C2A4 C1A4 O4A3 C4A3 -128.1(8) . . . . ? O4A3 C1A4 O5A4 C5A4 60.3(9) . . . . ? C2A4 C1A4 O5A4 C5A4 -57.8(10) . . . . ? C1A4 O5A4 C5A4 C6A4 177.3(7) . . . . ? C1A4 O5A4 C5A4 C4A4 53.1(10) . . . . ? O4A4 C4A4 C5A4 O5A4 -169.9(7) . . . . ? C3A4 C4A4 C5A4 O5A4 -50.0(10) . . . . ? O4A4 C4A4 C5A4 C6A4 69.1(9) . . . . ? C3A4 C4A4 C5A4 C6A4 -171.1(7) . . . . ? O5A4 C5A4 C6A4 O6A4 -67.9(10) . . . . ? C4A4 C5A4 C6A4 O6A4 55.4(11) . . . . ? O5A5 C1A5 C2A5 O2A5 177.9(8) . . . . ? O4A4 C1A5 C2A5 O2A5 55.9(10) . . . . ? O5A5 C1A5 C2A5 C3A5 56.8(10) . . . . ? O4A4 C1A5 C2A5 C3A5 -65.2(10) . . . . ? O2A5 C2A5 C3A5 O3A5 60.6(10) . . . . ? C1A5 C2A5 C3A5 O3A5 -177.3(8) . . . . ? O2A5 C2A5 C3A5 C4A5 178.2(8) . . . . ? C1A5 C2A5 C3A5 C4A5 -59.7(10) . . . . ? O3A5 C3A5 C4A5 O4A5 -62.8(9) . . . . ? C2A5 C3A5 C4A5 O4A5 178.5(7) . . . . ? O3A5 C3A5 C4A5 C5A5 178.0(7) . . . . ? C2A5 C3A5 C4A5 C5A5 59.3(10) . . . . ? O5A5 C1A5 O4A4 C4A4 116.3(8) . . . . ? C2A5 C1A5 O4A4 C4A4 -121.1(8) . . . . ? C3A4 C4A4 O4A4 C1A5 126.0(8) . . . . ? C5A4 C4A4 O4A4 C1A5 -112.6(8) . . . . ? O4A4 C1A5 O5A5 C5A5 65.5(10) . . . . ? C2A5 C1A5 O5A5 C5A5 -55.8(11) . . . . ? C1A5 O5A5 C5A5 C6A5 176.1(9) . . . . ? C1A5 O5A5 C5A5 C4A5 53.9(11) . . . . ? O4A5 C4A5 C5A5 O5A5 -172.9(7) . . . . ? C3A5 C4A5 C5A5 O5A5 -54.7(11) . . . . ? O4A5 C4A5 C5A5 C6A5 72.2(11) . . . . ? C3A5 C4A5 C5A5 C6A5 -169.7(9) . . . . ? O5A5 C5A5 C6A5 O6A5 -58.0(11) . . . . ? C4A5 C5A5 C6A5 O6A5 61.7(13) . . . . ? O5A5 C5A5 C6A5 O6C5 86.8(14) . . . . ? C4A5 C5A5 C6A5 O6C5 -153.5(13) . . . . ? O4A5 C1A6 C2A6 O2A6 63.9(10) . . . . ? O5A6 C1A6 C2A6 O2A6 -174.7(7) . . . . ? O4A5 C1A6 C2A6 C3A6 -63.3(10) . . . . ? O5A6 C1A6 C2A6 C3A6 58.1(10) . . . . ? O2A6 C2A6 C3A6 O3A6 57.6(11) . . . . ? C1A6 C2A6 C3A6 O3A6 -176.7(8) . . . . ? O2A6 C2A6 C3A6 C4A6 178.5(8) . . . . ? C1A6 C2A6 C3A6 C4A6 -55.7(11) . . . . ? O3A6 C3A6 C4A6 O4A6 -65.4(9) . . . . ? C2A6 C3A6 C4A6 O4A6 173.0(7) . . . . ? O3A6 C3A6 C4A6 C5A6 175.1(7) . . . . ? C2A6 C3A6 C4A6 C5A6 53.4(11) . . . . ? O5A6 C1A6 O4A5 C4A5 116.6(8) . . . . ? C2A6 C1A6 O4A5 C4A5 -123.1(8) . . . . ? C3A5 C4A5 O4A5 C1A6 127.5(8) . . . . ? C5A5 C4A5 O4A5 C1A6 -113.1(9) . . . . ? O4A5 C1A6 O5A6 C5A6 58.6(9) . . . . ? C2A6 C1A6 O5A6 C5A6 -61.2(9) . . . . ? C1A6 O5A6 C5A6 C4A6 57.8(9) . . . . ? C1A6 O5A6 C5A6 C6A6 179.0(7) . . . . ? O4A6 C4A6 C5A6 O5A6 -172.2(7) . . . . ? C3A6 C4A6 C5A6 O5A6 -53.0(10) . . . . ? O4A6 C4A6 C5A6 C6A6 69.1(9) . . . . ? C3A6 C4A6 C5A6 C6A6 -171.8(8) . . . . ? O5A6 C5A6 C6A6 O6A6 61.3(9) . . . . ? C4A6 C5A6 C6A6 O6A6 -178.0(7) . . . . ? O5A7 C1A7 C2A7 O2A7 -175.3(7) . . . . ? O4A6 C1A7 C2A7 O2A7 63.6(10) . . . . ? O5A7 C1A7 C2A7 C3A7 59.2(10) . . . . ? O4A6 C1A7 C2A7 C3A7 -61.9(9) . . . . ? O2A7 C2A7 C3A7 O3A7 58.0(10) . . . . ? C1A7 C2A7 C3A7 O3A7 -177.7(7) . . . . ? O2A7 C2A7 C3A7 C4A7 179.9(7) . . . . ? C1A7 C2A7 C3A7 C4A7 -55.8(10) . . . . ? C1A1 O4A7 C4A7 C3A7 131.6(8) . . . . ? C1A1 O4A7 C4A7 C5A7 -105.1(9) . . . . ? O3A7 C3A7 C4A7 O4A7 -64.7(9) . . . . ? C2A7 C3A7 C4A7 O4A7 173.8(7) . . . . ? O3A7 C3A7 C4A7 C5A7 173.7(7) . . . . ? C2A7 C3A7 C4A7 C5A7 52.1(10) . . . . ? O5A7 C1A7 O4A6 C4A6 114.0(8) . . . . ? C2A7 C1A7 O4A6 C4A6 -125.0(8) . . . . ? C3A6 C4A6 O4A6 C1A7 125.7(8) . . . . ? C5A6 C4A6 O4A6 C1A7 -113.0(8) . . . . ? O4A6 C1A7 O5A7 C5A7 59.1(9) . . . . ? C2A7 C1A7 O5A7 C5A7 -59.7(10) . . . . ? C1A7 O5A7 C5A7 C6A7 177.1(7) . . . . ? C1A7 O5A7 C5A7 C4A7 53.9(10) . . . . ? O4A7 C4A7 C5A7 O5A7 -171.0(7) . . . . ? C3A7 C4A7 C5A7 O5A7 -50.4(10) . . . . ? O4A7 C4A7 C5A7 C6A7 70.1(10) . . . . ? C3A7 C4A7 C5A7 C6A7 -169.3(8) . . . . ? O5A7 C5A7 C6A7 O6A7 -68.9(10) . . . . ? C4A7 C5A7 C6A7 O6A7 53.4(11) . . . . ? O5B1 C1B1 C2B1 O2B1 -177.3(7) . . . . ? O4B7 C1B1 C2B1 O2B1 59.6(10) . . . . ? O5B1 C1B1 C2B1 C3B1 58.2(10) . . . . ? O4B7 C1B1 C2B1 C3B1 -64.9(9) . . . . ? O2B1 C2B1 C3B1 O3B1 58.4(10) . . . . ? C1B1 C2B1 C3B1 O3B1 -177.3(7) . . . . ? O2B1 C2B1 C3B1 C4B1 177.9(8) . . . . ? C1B1 C2B1 C3B1 C4B1 -57.8(10) . . . . ? O3B1 C3B1 C4B1 O4B1 -68.3(9) . . . . ? C2B1 C3B1 C4B1 O4B1 172.8(7) . . . . ? O3B1 C3B1 C4B1 C5B1 176.4(7) . . . . ? C2B1 C3B1 C4B1 C5B1 57.5(10) . . . . ? O5B1 C1B1 O4B7 C4B7 114.4(8) . . . . ? C2B1 C1B1 O4B7 C4B7 -121.4(8) . . . . ? O4B7 C1B1 O5B1 C5B1 63.5(9) . . . . ? C2B1 C1B1 O5B1 C5B1 -58.3(10) . . . . ? C1B1 O5B1 C5B1 C6B1 175.1(7) . . . . ? C1B1 O5B1 C5B1 C4B1 55.2(10) . . . . ? O4B1 C4B1 C5B1 O5B1 -170.5(7) . . . . ? C3B1 C4B1 C5B1 O5B1 -54.5(10) . . . . ? O4B1 C4B1 C5B1 C6B1 72.8(10) . . . . ? C3B1 C4B1 C5B1 C6B1 -171.2(8) . . . . ? O5B1 C5B1 C6B1 O6B1 -60.0(10) . . . . ? C4B1 C5B1 C6B1 O6B1 59.3(11) . . . . ? O4B1 C1B2 C2B2 O2B2 60.4(9) . . . . ? O5B2 C1B2 C2B2 O2B2 -179.3(7) . . . . ? O4B1 C1B2 C2B2 C3B2 -60.0(9) . . . . ? O5B2 C1B2 C2B2 C3B2 60.3(9) . . . . ? O2B2 C2B2 C3B2 O3B2 60.3(9) . . . . ? C1B2 C2B2 C3B2 O3B2 -179.2(7) . . . . ? O2B2 C2B2 C3B2 C4B2 179.8(7) . . . . ? C1B2 C2B2 C3B2 C4B2 -59.6(9) . . . . ? O3B2 C3B2 C4B2 O4B2 -67.3(9) . . . . ? C2B2 C3B2 C4B2 O4B2 173.4(7) . . . . ? O3B2 C3B2 C4B2 C5B2 175.8(7) . . . . ? C2B2 C3B2 C4B2 C5B2 56.5(10) . . . . ? O5B2 C1B2 O4B1 C4B1 115.6(8) . . . . ? C2B2 C1B2 O4B1 C4B1 -125.6(8) . . . . ? C3B1 C4B1 O4B1 C1B2 127.7(8) . . . . ? C5B1 C4B1 O4B1 C1B2 -114.5(8) . . . . ? O4B1 C1B2 O5B2 C5B2 57.5(10) . . . . ? C2B2 C1B2 O5B2 C5B2 -59.9(9) . . . . ? C1B2 O5B2 C5B2 C6B2 177.8(7) . . . . ? C1B2 O5B2 C5B2 C4B2 55.6(9) . . . . ? O4B2 C4B2 C5B2 O5B2 -169.9(7) . . . . ? C3B2 C4B2 C5B2 O5B2 -53.3(10) . . . . ? O4B2 C4B2 C5B2 C6B2 72.1(9) . . . . ? C3B2 C4B2 C5B2 C6B2 -171.3(8) . . . . ? O5B2 C5B2 C6B2 O6B2 -66.4(10) . . . . ? C4B2 C5B2 C6B2 O6B2 53.4(11) . . . . ? O4B2 C1B3 C2B3 O2B3 59.6(9) . . . . ? O5B3 C1B3 C2B3 O2B3 -178.4(7) . . . . ? O4B2 C1B3 C2B3 C3B3 -66.5(10) . . . . ? O5B3 C1B3 C2B3 C3B3 55.6(10) . . . . ? O2B3 C2B3 C3B3 O3B3 58.5(10) . . . . ? C1B3 C2B3 C3B3 O3B3 -178.3(7) . . . . ? O2B3 C2B3 C3B3 C4B3 -178.8(7) . . . . ? C1B3 C2B3 C3B3 C4B3 -55.5(10) . . . . ? O3B3 C3B3 C4B3 O4B3 -62.9(9) . . . . ? C2B3 C3B3 C4B3 O4B3 175.9(7) . . . . ? O3B3 C3B3 C4B3 C5B3 178.6(8) . . . . ? C2B3 C3B3 C4B3 C5B3 57.4(10) . . . . ? O5B3 C1B3 O4B2 C4B2 116.1(8) . . . . ? C2B3 C1B3 O4B2 C4B2 -122.4(8) . . . . ? C3B2 C4B2 O4B2 C1B3 132.5(8) . . . . ? C5B2 C4B2 O4B2 C1B3 -107.8(8) . . . . ? O4B2 C1B3 O5B3 C5B3 62.5(10) . . . . ? C2B3 C1B3 O5B3 C5B3 -57.7(10) . . . . ? C1B3 O5B3 C5B3 C4B3 60.3(10) . . . . ? C1B3 O5B3 C5B3 C6B3 -178.9(8) . . . . ? O4B3 C4B3 C5B3 O5B3 -175.6(7) . . . . ? C3B3 C4B3 C5B3 O5B3 -59.3(10) . . . . ? O4B3 C4B3 C5B3 C6B3 66.1(10) . . . . ? C3B3 C4B3 C5B3 C6B3 -177.7(8) . . . . ? O5B3 C5B3 C6B3 O6B3 -65.6(12) . . . . ? C4B3 C5B3 C6B3 O6B3 54.3(13) . . . . ? O5B4 C1B4 C2B4 O2B4 -177.9(6) . . . . ? O4B3 C1B4 C2B4 O2B4 62.0(8) . . . . ? O5B4 C1B4 C2B4 C3B4 61.0(9) . . . . ? O4B3 C1B4 C2B4 C3B4 -59.1(9) . . . . ? O2B4 C2B4 C3B4 O3B4 63.4(9) . . . . ? C1B4 C2B4 C3B4 O3B4 -176.3(7) . . . . ? O2B4 C2B4 C3B4 C4B4 -177.3(7) . . . . ? C1B4 C2B4 C3B4 C4B4 -57.0(10) . . . . ? O3B4 C3B4 C4B4 O4B4 -68.2(9) . . . . ? C2B4 C3B4 C4B4 O4B4 172.4(7) . . . . ? O3B4 C3B4 C4B4 C5B4 172.2(7) . . . . ? C2B4 C3B4 C4B4 C5B4 52.8(10) . . . . ? C5B3 C4B3 O4B3 C1B4 -119.8(8) . . . . ? C3B3 C4B3 O4B3 C1B4 121.9(8) . . . . ? O5B4 C1B4 O4B3 C4B3 109.4(8) . . . . ? C2B4 C1B4 O4B3 C4B3 -131.2(7) . . . . ? O4B3 C1B4 O5B4 C5B4 59.1(9) . . . . ? C2B4 C1B4 O5B4 C5B4 -59.0(9) . . . . ? C1B4 O5B4 C5B4 C6B4 177.2(7) . . . . ? C1B4 O5B4 C5B4 C4B4 53.2(10) . . . . ? O4B4 C4B4 C5B4 O5B4 -168.9(7) . . . . ? C3B4 C4B4 C5B4 O5B4 -49.6(10) . . . . ? O4B4 C4B4 C5B4 C6B4 71.8(9) . . . . ? C3B4 C4B4 C5B4 C6B4 -168.8(7) . . . . ? O5B4 C5B4 C6B4 O6B4 -66.5(10) . . . . ? C4B4 C5B4 C6B4 O6B4 55.4(11) . . . . ? O4B4 C1B5 C2B5 O2B5 60.9(10) . . . . ? O5B5 C1B5 C2B5 O2B5 -178.4(8) . . . . ? O4B4 C1B5 C2B5 C3B5 -63.4(10) . . . . ? O5B5 C1B5 C2B5 C3B5 57.3(11) . . . . ? O2B5 C2B5 C3B5 O3B5 57.5(11) . . . . ? C1B5 C2B5 C3B5 O3B5 -178.7(8) . . . . ? O2B5 C2B5 C3B5 C4B5 -179.0(8) . . . . ? C1B5 C2B5 C3B5 C4B5 -55.2(11) . . . . ? O3B5 C3B5 C4B5 O4B5 -62.4(10) . . . . ? C2B5 C3B5 C4B5 O4B5 175.0(8) . . . . ? O3B5 C3B5 C4B5 C5B5 176.5(8) . . . . ? C2B5 C3B5 C4B5 C5B5 53.9(11) . . . . ? O5B5 C1B5 O4B4 C4B4 117.7(8) . . . . ? C2B5 C1B5 O4B4 C4B4 -121.3(8) . . . . ? C3B4 C4B4 O4B4 C1B5 130.0(8) . . . . ? C5B4 C4B4 O4B4 C1B5 -106.8(9) . . . . ? O4B4 C1B5 O5B5 C5B5 61.0(10) . . . . ? C2B5 C1B5 O5B5 C5B5 -58.4(11) . . . . ? C1B5 O5B5 C5B5 C6B5 178.1(9) . . . . ? C1B5 O5B5 C5B5 C4B5 57.7(11) . . . . ? O4B5 C4B5 C5B5 O5B5 -174.8(7) . . . . ? C3B5 C4B5 C5B5 O5B5 -54.6(11) . . . . ? O4B5 C4B5 C5B5 C6B5 66.1(11) . . . . ? C3B5 C4B5 C5B5 C6B5 -173.6(9) . . . . ? O5B5 C5B5 C6B5 O6B5 -64.6(13) . . . . ? C4B5 C5B5 C6B5 O6B5 56.5(14) . . . . ? O5B5 C5B5 C6B5 O6D5 75.4(17) . . . . ? C4B5 C5B5 C6B5 O6D5 -163.5(16) . . . . ? O5B6 C1B6 C2B6 O2B6 -178.3(7) . . . . ? O4B5 C1B6 C2B6 O2B6 58.0(9) . . . . ? O5B6 C1B6 C2B6 C3B6 60.7(9) . . . . ? O4B5 C1B6 C2B6 C3B6 -63.0(9) . . . . ? O2B6 C2B6 C3B6 O3B6 60.6(9) . . . . ? C1B6 C2B6 C3B6 O3B6 -178.3(7) . . . . ? O2B6 C2B6 C3B6 C4B6 -178.7(7) . . . . ? C1B6 C2B6 C3B6 C4B6 -57.6(9) . . . . ? O3B6 C3B6 C4B6 O4B6 -67.1(9) . . . . ? C2B6 C3B6 C4B6 O4B6 175.0(7) . . . . ? O3B6 C3B6 C4B6 C5B6 174.2(7) . . . . ? C2B6 C3B6 C4B6 C5B6 56.2(10) . . . . ? O5B6 C1B6 O4B5 C4B5 110.2(9) . . . . ? C2B6 C1B6 O4B5 C4B5 -126.5(8) . . . . ? C5B5 C4B5 O4B5 C1B6 -116.9(9) . . . . ? C3B5 C4B5 O4B5 C1B6 121.9(8) . . . . ? O4B5 C1B6 O5B6 C5B6 60.8(10) . . . . ? C2B6 C1B6 O5B6 C5B6 -60.9(10) . . . . ? C1B6 O5B6 C5B6 C4B6 56.1(10) . . . . ? C1B6 O5B6 C5B6 C6B6 178.8(7) . . . . ? O4B6 C4B6 C5B6 O5B6 -172.0(7) . . . . ? C3B6 C4B6 C5B6 O5B6 -54.0(10) . . . . ? O4B6 C4B6 C5B6 C6B6 69.5(10) . . . . ? C3B6 C4B6 C5B6 C6B6 -172.4(8) . . . . ? O5B6 C5B6 C6B6 O6B6 -66.9(10) . . . . ? C4B6 C5B6 C6B6 O6B6 53.6(11) . . . . ? O5B7 C1B7 C2B7 O2B7 -178.5(7) . . . . ? O4B6 C1B7 C2B7 O2B7 60.2(10) . . . . ? O5B7 C1B7 C2B7 C3B7 57.5(10) . . . . ? O4B6 C1B7 C2B7 C3B7 -63.9(10) . . . . ? O2B7 C2B7 C3B7 O3B7 61.3(10) . . . . ? C1B7 C2B7 C3B7 O3B7 -175.7(8) . . . . ? O2B7 C2B7 C3B7 C4B7 -179.9(7) . . . . ? C1B7 C2B7 C3B7 C4B7 -56.8(10) . . . . ? C1B1 O4B7 C4B7 C3B7 127.9(8) . . . . ? C1B1 O4B7 C4B7 C5B7 -111.8(8) . . . . ? O3B7 C3B7 C4B7 O4B7 -64.1(9) . . . . ? C2B7 C3B7 C4B7 O4B7 175.6(7) . . . . ? O3B7 C3B7 C4B7 C5B7 177.1(7) . . . . ? C2B7 C3B7 C4B7 C5B7 56.7(9) . . . . ? O5B7 C1B7 O4B6 C4B6 115.3(8) . . . . ? C2B7 C1B7 O4B6 C4B6 -122.0(8) . . . . ? C3B6 C4B6 O4B6 C1B7 126.6(8) . . . . ? C5B6 C4B6 O4B6 C1B7 -112.4(9) . . . . ? O4B6 C1B7 O5B7 C5B7 62.3(9) . . . . ? C2B7 C1B7 O5B7 C5B7 -57.4(10) . . . . ? C1B7 O5B7 C5B7 C6B7 176.6(8) . . . . ? C1B7 O5B7 C5B7 C4B7 55.4(10) . . . . ? O4B7 C4B7 C5B7 O5B7 -174.0(7) . . . . ? C3B7 C4B7 C5B7 O5B7 -55.5(9) . . . . ? O4B7 C4B7 C5B7 C6B7 69.7(10) . . . . ? C3B7 C4B7 C5B7 C6B7 -171.7(7) . . . . ? O5B7 C5B7 C6B7 O6B7 -55.9(10) . . . . ? C4B7 C5B7 C6B7 O6B7 63.0(10) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 23.29 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.676 _refine_diff_density_min -0.683 _refine_diff_density_rms 0.110 #END # CIF-file generated for Beta-CD complex with Methylparaben (Monoclinic form) data_MPBCD _database_code_CSD 211387 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form) ; _chemical_name_common ; bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form) ; _chemical_melting_point 'dehydration onset 20C, decomp. from 194C' _chemical_formula_moiety 'C42 H70 O35.C8 H8 O3. 7.2 H2O' _chemical_formula_sum 'C50 H92.40 O45.20' _chemical_formula_weight 1416.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 18.8632(4) _cell_length_b 24.4542(5) _cell_length_c 15.5942(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.668(1) _cell_angle_gamma 90.00 _cell_volume 6730.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 21970 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.9 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3016 _exptl_absorpt_coefficient_mu 0.125 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_special_details ; Preliminary unit cell data were determined by X-ray photography. Diffraction symmetry 2/m was determined from Weissenberg photographs and reflection conditions hkl: h+k = 2n, h0l (h = 2n), 0k0 (k = 2n) indicated space groups C2, Cm and C2/m. In view of the chiral nature of the host, the space group C2 was selected. Intensity data were collected as described in this CIF file. The structure was solved by isomorphous replacement using co-ordinates of the non-H atoms (excluding hydroxyl O atoms) of the isomorphous Beta-cyclodextrin ibuprofen inclusion complex [G. Brown, MSc thesis: 'Cyclodextrin Inclusion Compounds with Non-Steroidal Anti-inflammatory Drugs', University of Cape Town, South Africa, 1997]. After refinement using SHELXL-97 [G.M. Sheldrick, Program for the Refinement of Crystal Structures', University of Gottingen, Gottingen, Germany, 1997], a subsequent difference electron-density map revealed the positions of the primary hydroxyl O atoms. Five of these had full site-occupancy while the other two, O63 and O66, were each disordered over two positions. For a given pair, a fixed U(iso) of 0.08A**2 (equal to the mean of U(eq) for the chemically equivalent ordered atoms) was assigned and the s.o.f.'s of x and 1-x were assigned, with x variable. The major positions refined with s.o.f.'s of 0.81 and 0.60 for O63A and O66A respectively. All the host atoms except the disordered primary hydroxyl O atoms and O6G2 were refined anisotropically. Once all the non-H atoms of the host and the water molecules had been located from subsequent difference maps, all the host H atoms were included. These were geometrically placed at idealised positions in a riding model. All the primary hydroxyl H atoms were assigned a common variable isotropic thermal displacement parameter and were placed using the AFIX 183 or AFIX 147 options. The remaining H atoms of each glucose unit were assigned common variable isotropic thermal parameters. Fourteen sites were found for the water molecules and each was assigned a fixed U(iso) of 0.11A**2 while the s.o.f.'s were allowed to refine. The s.o.f.'s of the water O atoms varied in the range 0.23-0.86 and are listed below. The total number of accounted water molecules was 6.8 as compared to the 7.2 water molecules estimated from thermal gravimetry. The H atoms of the water molecules were not located. It became apparent in the course of refinement that the guest molecule was disordered within the host cavity, as additional residual density was found around the guest atom positions. After careful inspection of the difference electron-density map, the two positions of the hydroxyl O atoms of the guest were found to be located at the primary rim of the host. The two peaks, of practically equal electron-density, were assigned s.o.f.'s of 0.5 each. After careful analysis of the electron-density map, peaks were chosen that corresponded to two geometrically reasonable positions for the phenyl rings consistent with the positions of the phenolic O atoms. The atoms of each phenyl ring were assigned s.o.f.'s of 0.5 each and the rings were constrained as rigid hexagons (AFIX 66 instruction). Refinement of these two guest positions was successful, yielding an electron-density map that revealed the ester substituents in each disordered guest component, A and B. The ester group atoms were also assigned s.o.f.'s of 0.5 each. The geometries of the models were then optimised with distance and angular restraints involving O1, C2, C5, C8, O9, O10, C11, the values being chosen from X.Lin [J. Struct. Chem., 1983, 2, 213], for pure methylparaben. A single isotropic thermal displacement parameter was used for the non-H atoms of each disordered position and these refined to values of 0.19 and 0.15A**2 for A and B respectively. The H atoms of the guest were inserted at idealised positions and assigned a common isotropic temperature factor. The H atom of the hydroxyl group was placed using the rotating group refinement option (AFIX 147). At the end of the refinement, there were still three significant electron density peaks unaccounted for with heights between 0.81 and 0.83 eA**(-3) but no chemical significance could be attributed to these. In the final refinement, 15 low-angle reflections were omitted due to their complete or partial truncation by the beamstop. ; _diffrn_ambient_temperature 293(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 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method 'phi- and omega-scans of 1.0 deg.' _diffrn_reflns_number 21970 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI 0.0585 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.87 _reflns_number_total 14557 _reflns_number_gt 10463 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT 2000' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab Viewer Pro 3.7 (MSI Inc.)' _computing_publication_material 'Parst (Nardelli, 1995)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1959P)^2^+2.1929P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.022(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.4(14) _refine_ls_number_reflns 14557 _refine_ls_number_parameters 761 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1290 _refine_ls_R_factor_gt 0.1002 _refine_ls_wR_factor_ref 0.2854 _refine_ls_wR_factor_gt 0.2532 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.346 _refine_ls_shift/su_max 0.513 _refine_ls_shift/su_mean 0.016 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 O1A O 0.4147(18) 0.4817(15) 0.0173(11) 0.182(4) Uiso 0.50 1 d PD A -5 H1A H 0.4539 0.4784 0.0003 0.219 Uiso 0.50 1 d P B -5 C2A C 0.4428(5) 0.4982(11) 0.1060(9) 0.182(4) Uiso 0.50 1 d PGD A -5 C3A C 0.5084(4) 0.5233(13) 0.1639(10) 0.182(4) Uiso 0.50 1 d PG A -5 C4A C 0.5190(5) 0.5307(10) 0.2560(9) 0.182(4) Uiso 0.50 1 d PGD A -5 C5A C 0.4641(6) 0.5130(7) 0.2902(8) 0.182(4) Uiso 0.50 1 d PGD A -5 C6A C 0.3986(7) 0.4879(5) 0.2323(8) 0.182(4) Uiso 0.50 1 d PGD A -5 C7A C 0.3879(7) 0.4805(7) 0.1402(8) 0.182(4) Uiso 0.50 1 d PG A -5 H3A H 0.5451 0.5351 0.1410 0.219 Uiso 0.50 1 d PG A -5 H4A H 0.5629 0.5475 0.2948 0.219 Uiso 0.50 1 d PG A -5 H6A H 0.3619 0.4761 0.2552 0.219 Uiso 0.50 1 d PG A -5 H7A H 0.3441 0.4637 0.1015 0.219 Uiso 0.50 1 d PG A -5 C8A C 0.4553(7) 0.5466(7) 0.3643(6) 0.182(4) Uiso 0.50 1 d PGD A -5 O9A O 0.3853(8) 0.5387(8) 0.3800(5) 0.182(4) Uiso 0.50 1 d PGD A -5 O10A O 0.4916(7) 0.5723(8) 0.4103(7) 0.182(4) Uiso 0.50 1 d PGD A -5 C11A C 0.4673(10) 0.6100(9) 0.4773(8) 0.182(4) Uiso 0.50 1 d PGD A -5 H11A H 0.4334 0.5902 0.4996 0.274 Uiso 0.50 1 d PG A -5 H11B H 0.4424 0.6420 0.4451 0.274 Uiso 0.50 1 d PG A -5 H11C H 0.5115 0.6206 0.5280 0.274 Uiso 0.50 1 d PG A -5 O63A O 0.1503(4) 0.5342(4) -0.0535(5) 0.080 Uiso 0.814(11) 1 d PG C 1 H63A H 0.1427 0.5670 -0.0628 0.096 Uiso 0.814(11) 1 calc PR C 1 O66A O 0.7649(5) 0.3529(4) 0.1503(8) 0.080 Uiso 0.606(11) 1 d PD D 3 H66A H 0.8020 0.3727 0.1720 0.096 Uiso 0.606(11) 1 calc PR D 3 O1B O 0.4300(16) 0.5292(12) 0.0269(10) 0.151(3) Uiso 0.50 1 d PD E -6 H1B H 0.4650 0.5152 0.0085 0.181 Uiso 0.50 1 d P F -6 C2B C 0.4463(7) 0.5117(8) 0.1143(9) 0.151(3) Uiso 0.50 1 d PGD E -6 C3B C 0.3855(6) 0.5091(6) 0.1448(8) 0.151(3) Uiso 0.50 1 d PG E -6 C4B C 0.3968(5) 0.4923(5) 0.2339(7) 0.151(3) Uiso 0.50 1 d PG E -6 C5B C 0.4691(5) 0.4781(5) 0.2924(7) 0.151(3) Uiso 0.50 1 d PGD E -6 C6B C 0.5299(5) 0.4806(7) 0.2619(8) 0.151(3) Uiso 0.50 1 d PG E -6 C7B C 0.5185(7) 0.4974(9) 0.1728(9) 0.151(3) Uiso 0.50 1 d PG E -6 H3B H 0.3371 0.5187 0.1057 0.181 Uiso 0.50 1 d PG E -6 H4B H 0.3562 0.4906 0.2543 0.181 Uiso 0.50 1 d PG E -6 H6B H 0.5782 0.4711 0.3010 0.181 Uiso 0.50 1 d PG E -6 H7B H 0.5592 0.4991 0.1524 0.181 Uiso 0.50 1 d PG E -6 C8B C 0.4918(6) 0.4458(5) 0.3839(7) 0.151(3) Uiso 0.50 1 d PGD E -6 O9B O 0.5549(6) 0.4400(6) 0.4383(7) 0.151(3) Uiso 0.50 1 d PGD E -6 O10B O 0.4307(7) 0.4359(7) 0.4052(8) 0.151(3) Uiso 0.50 1 d PGD E -6 C11B C 0.4555(9) 0.4002(8) 0.4831(10) 0.151(3) Uiso 0.50 1 d PGD E -6 H11D H 0.4528 0.3630 0.4627 0.226 Uiso 0.50 1 d PG E -6 H11E H 0.4235 0.4049 0.5186 0.226 Uiso 0.50 1 d PG E -6 H11F H 0.5068 0.4089 0.5201 0.226 Uiso 0.50 1 d PG E -6 O63B O 0.0521(7) 0.5299(13) -0.0370(16) 0.080 Uiso 0.186(11) 1 d PGD C 2 H63B H 0.0253 0.5224 -0.0070 0.096 Uiso 0.186(11) 1 calc PR C 2 O66B O 0.6342(7) 0.3831(7) 0.0564(8) 0.080 Uiso 0.394(11) 1 d PD D 4 H66B H 0.6044 0.4068 0.0593 0.096 Uiso 0.394(11) 1 calc PR D 4 C1G1 C 0.7164(3) 0.6740(2) 0.3155(4) 0.0360(11) Uani 1 1 d . . . H111 H 0.7701 0.6803 0.3258 0.043 Uiso 1 1 calc R . . O2G1 O 0.7449(2) 0.68244(17) 0.4776(3) 0.0428(9) Uani 1 1 d . . . H212 H 0.7338 0.6976 0.5180 0.051 Uiso 1 1 calc R . . C2G1 C 0.6964(3) 0.7021(2) 0.3896(4) 0.0379(11) Uani 1 1 d . . . H211 H 0.7047 0.7415 0.3863 0.046 Uiso 1 1 calc R . . O3G1 O 0.5962(3) 0.7206(2) 0.4453(3) 0.0545(12) Uani 1 1 d . . . H312 H 0.5514 0.7156 0.4378 0.065 Uiso 1 1 calc R . . C3G1 C 0.6144(3) 0.6926(2) 0.3758(3) 0.0378(12) Uani 1 1 d . . . H311 H 0.6054 0.6533 0.3794 0.045 Uiso 1 1 calc R . . O4G1 O 0.4891(2) 0.69916(16) 0.2636(3) 0.0404(9) Uani 1 1 d . . . C4G1 C 0.5660(3) 0.7141(2) 0.2811(4) 0.0373(12) Uani 1 1 d . . . H411 H 0.5704 0.7540 0.2795 0.045 Uiso 1 1 calc R . . O5G1 O 0.6718(2) 0.69528(18) 0.2279(3) 0.0440(9) Uani 1 1 d . . . C5G1 C 0.5919(3) 0.6881(3) 0.2071(4) 0.0419(13) Uani 1 1 d . . . H511 H 0.5800 0.6490 0.2027 0.050 Uiso 1 1 calc R . . O6G1 O 0.5658(3) 0.7713(3) 0.1140(3) 0.0672(14) Uani 1 1 d . . . H613 H 0.5439 0.7837 0.0625 0.081 Uiso 1 1 calc R . . C6G1 C 0.5536(4) 0.7147(4) 0.1136(4) 0.0584(17) Uani 1 1 d . . . H611 H 0.5726 0.6977 0.0697 0.070 Uiso 1 1 calc R . . H612 H 0.4996 0.7078 0.0934 0.070 Uiso 1 1 calc R . . C1G2 C 0.4336(3) 0.7414(2) 0.2348(4) 0.0432(13) Uani 1 1 d . . . H121 H 0.4586 0.7761 0.2322 0.052 Uiso 1 1 calc R . . O2G2 O 0.4483(3) 0.7564(2) 0.3922(3) 0.0580(12) Uani 1 1 d . . . H222 H 0.4715 0.7845 0.3907 0.070 Uiso 1 1 calc R . . C2G2 C 0.3944(4) 0.7458(3) 0.3042(4) 0.0465(14) Uani 1 1 d . . . H221 H 0.3589 0.7765 0.2867 0.056 Uiso 1 1 calc R . . O3G2 O 0.3115(3) 0.7001(2) 0.3679(3) 0.0517(11) Uani 1 1 d . . . H322 H 0.2743 0.6800 0.3525 0.062 Uiso 1 1 calc R . . C3G2 C 0.3503(3) 0.6944(2) 0.3044(4) 0.0402(12) Uani 1 1 d . . . H321 H 0.3851 0.6632 0.3221 0.048 Uiso 1 1 calc R . . O4G2 O 0.2528(2) 0.63571(16) 0.2077(3) 0.0414(9) Uani 1 1 d . . . C4G2 C 0.2932(3) 0.6853(2) 0.2081(4) 0.0386(12) Uani 1 1 d . . . H421 H 0.2576 0.7160 0.1905 0.046 Uiso 1 1 calc R . . O5G2 O 0.3808(2) 0.7284(2) 0.1454(3) 0.0513(11) Uani 1 1 d . . . C5G2 C 0.3360(4) 0.6805(3) 0.1408(4) 0.0468(14) Uani 1 1 d . . . H521 H 0.3693 0.6485 0.1571 0.056 Uiso 1 1 calc R . . O6G2 O 0.2338(5) 0.7191(4) 0.0177(6) 0.102(2) Uiso 1 1 d . . . H623 H 0.2576 0.7478 0.0238 0.123 Uiso 1 1 calc R . . C6G2 C 0.2837(6) 0.6755(5) 0.0414(5) 0.083(3) Uani 1 1 d . . . H621 H 0.3135 0.6749 0.0019 0.099 Uiso 1 1 calc R . . H622 H 0.2555 0.6415 0.0329 0.099 Uiso 1 1 calc R . . C1G3 C 0.1727(3) 0.6366(2) 0.1705(4) 0.0436(13) Uani 1 1 d . . . H131 H 0.1558 0.6744 0.1544 0.052 Uiso 1 1 calc R . . O2G3 O 0.1675(3) 0.65050(18) 0.3218(3) 0.0534(11) Uani 1 1 d . . . H232 H 0.1508 0.6388 0.3601 0.064 Uiso 1 1 calc R . . C2G3 C 0.1431(3) 0.6166(2) 0.2438(4) 0.0433(13) Uani 1 1 d . . . H231 H 0.0877 0.6177 0.2184 0.052 Uiso 1 1 calc R . . O3G3 O 0.1357(3) 0.53439(19) 0.3286(3) 0.0551(12) Uani 1 1 d . . . H332 H 0.1494 0.5523 0.3761 0.066 Uiso 1 1 calc R . . C3G3 C 0.1674(4) 0.5571(2) 0.2663(4) 0.0406(12) Uani 1 1 d . . . H331 H 0.2228 0.5554 0.2939 0.049 Uiso 1 1 calc R . . O4G3 O 0.1762(2) 0.47009(16) 0.2037(3) 0.0392(8) Uani 1 1 d . . . C4G3 C 0.1416(3) 0.5227(2) 0.1797(4) 0.0384(12) Uani 1 1 d . . . H431 H 0.0864 0.5188 0.1576 0.046 Uiso 1 1 calc R . . O5G3 O 0.1444(3) 0.60371(18) 0.0908(3) 0.0503(10) Uani 1 1 d . . . C5G3 C 0.1655(4) 0.5470(3) 0.1049(4) 0.0483(14) Uani 1 1 d . C . H531 H 0.2205 0.5436 0.1222 0.058 Uiso 1 1 calc R . . C6G3 C 0.1273(5) 0.5186(3) 0.0146(4) 0.075(3) Uani 1 1 d D . . C1G4 C 0.1303(3) 0.4223(2) 0.1820(4) 0.0374(11) Uani 1 1 d . . . H141 H 0.0768 0.4326 0.1638 0.045 Uiso 1 1 calc R . . O2G4 O 0.1380(3) 0.41602(19) 0.3385(3) 0.0552(12) Uani 1 1 d . . . H242 H 0.1503 0.3967 0.3844 0.066 Uiso 1 1 calc R . . C2G4 C 0.1523(4) 0.3880(2) 0.2672(4) 0.0436(13) Uani 1 1 d . . . H241 H 0.1205 0.3551 0.2531 0.052 Uiso 1 1 calc R . . O3G4 O 0.2527(3) 0.33283(18) 0.3703(3) 0.0499(10) Uani 1 1 d . . . H342 H 0.2971 0.3235 0.3843 0.060 Uiso 1 1 calc R . . C3G4 C 0.2336(4) 0.3699(2) 0.2952(4) 0.0391(12) Uani 1 1 d . . . H341 H 0.2672 0.4018 0.3116 0.047 Uiso 1 1 calc R . . O4G4 O 0.3225(2) 0.32596(15) 0.2379(3) 0.0380(8) Uani 1 1 d . . . C4G4 C 0.2439(3) 0.3395(2) 0.2139(4) 0.0364(11) Uani 1 1 d . . . H441 H 0.2137 0.3059 0.2016 0.044 Uiso 1 1 calc R . . O5G4 O 0.1420(2) 0.39349(17) 0.1095(3) 0.0427(9) Uani 1 1 d . . . C5G4 C 0.2191(3) 0.3753(3) 0.1290(4) 0.0411(12) Uani 1 1 d . . . H541 H 0.2525 0.4072 0.1399 0.049 Uiso 1 1 calc R . . O6G4 O 0.1727(3) 0.2993(3) 0.0286(4) 0.0727(15) Uani 1 1 d . . . H643 H 0.1736 0.2834 -0.0173 0.087 Uiso 1 1 calc R . . C6G4 C 0.2205(4) 0.3456(3) 0.0454(4) 0.0553(17) Uani 1 1 d . . . H641 H 0.2035 0.3699 -0.0071 0.066 Uiso 1 1 calc R . . H642 H 0.2719 0.3342 0.0543 0.066 Uiso 1 1 calc R . . C1G5 C 0.3410(3) 0.2717(2) 0.2255(4) 0.0406(12) Uani 1 1 d . . . H151 H 0.2952 0.2492 0.2094 0.049 Uiso 1 1 calc R . . O2G5 O 0.3666(2) 0.25394(19) 0.3865(3) 0.0463(10) Uani 1 1 d . . . H252 H 0.4008 0.2528 0.4366 0.056 Uiso 1 1 calc R . . C2G5 C 0.3980(3) 0.2513(2) 0.3155(4) 0.0372(11) Uani 1 1 d . . . H251 H 0.4095 0.2130 0.3075 0.045 Uiso 1 1 calc R . . O3G5 O 0.5254(3) 0.2626(2) 0.4229(3) 0.0533(11) Uani 1 1 d . . . H352 H 0.5668 0.2592 0.4172 0.064 Uiso 1 1 calc R . . C3G5 C 0.4721(3) 0.2844(3) 0.3400(3) 0.0397(12) Uani 1 1 d . . . H351 H 0.4623 0.3229 0.3489 0.048 Uiso 1 1 calc R . . O4G5 O 0.5665(2) 0.31338(16) 0.2814(3) 0.0377(8) Uani 1 1 d . . . C4G5 C 0.5018(3) 0.2790(2) 0.2613(3) 0.0331(10) Uani 1 1 d . . . H451 H 0.5159 0.2410 0.2558 0.040 Uiso 1 1 calc R . . O5G5 O 0.3717(2) 0.26743(18) 0.1552(2) 0.0424(9) Uani 1 1 d . . . C5G5 C 0.4413(3) 0.2977(3) 0.1713(4) 0.0393(12) Uani 1 1 d . . . H551 H 0.4311 0.3366 0.1767 0.047 Uiso 1 1 calc R . . O6G5 O 0.4892(4) 0.2367(3) 0.0835(4) 0.0780(17) Uani 1 1 d . . . H653 H 0.4676 0.2152 0.1064 0.094 Uiso 1 1 calc R . . C6G5 C 0.4637(4) 0.2902(3) 0.0895(4) 0.0530(16) Uani 1 1 d . . . H651 H 0.4207 0.2982 0.0346 0.064 Uiso 1 1 calc R . . H652 H 0.5037 0.3159 0.0926 0.064 Uiso 1 1 calc R . . C1G6 C 0.6352(3) 0.2906(2) 0.2806(4) 0.0372(11) Uani 1 1 d . . . H161 H 0.6285 0.2511 0.2709 0.045 Uiso 1 1 calc R . . O2G6 O 0.6773(2) 0.27593(18) 0.4449(3) 0.0481(10) Uani 1 1 d . . . H262 H 0.6767 0.2993 0.4824 0.058 Uiso 1 1 calc R . . C2G6 C 0.6962(3) 0.3007(2) 0.3733(4) 0.0394(12) Uani 1 1 d . . . H261 H 0.7432 0.2840 0.3728 0.047 Uiso 1 1 calc R . . O3G6 O 0.7687(3) 0.3705(2) 0.4735(3) 0.0537(11) Uani 1 1 d . . . H362 H 0.7761 0.4035 0.4818 0.064 Uiso 1 1 calc R . . C3G6 C 0.7095(3) 0.3615(2) 0.3880(4) 0.0369(11) Uani 1 1 d . . . H361 H 0.6630 0.3792 0.3884 0.044 Uiso 1 1 calc R . . O4G6 O 0.7385(2) 0.44260(16) 0.3222(3) 0.0411(9) Uani 1 1 d . . . C4G6 C 0.7313(4) 0.3848(2) 0.3103(4) 0.0389(12) Uani 1 1 d . . . H461 H 0.7799 0.3692 0.3128 0.047 Uiso 1 1 calc R . . O5G6 O 0.6552(3) 0.31303(17) 0.2098(3) 0.0453(10) Uani 1 1 d . . . C5G6 C 0.6709(4) 0.3716(3) 0.2181(4) 0.0462(14) Uani 1 1 d . D . H561 H 0.6244 0.3922 0.2104 0.055 Uiso 1 1 calc R . . C6G6 C 0.6983(4) 0.3832(3) 0.1381(5) 0.073(2) Uani 1 1 d D . . C1G7 C 0.8070(3) 0.4680(2) 0.3247(4) 0.0407(12) Uani 1 1 d . . . H171 H 0.8442 0.4398 0.3258 0.049 Uiso 1 1 calc R . . O2G7 O 0.8531(3) 0.4688(2) 0.4903(3) 0.0592(12) Uani 1 1 d . . . H272 H 0.8831 0.4447 0.4896 0.071 Uiso 1 1 calc R . . C2G7 C 0.8374(4) 0.5024(3) 0.4110(4) 0.0460(13) Uani 1 1 d . . . H271 H 0.8848 0.5196 0.4125 0.055 Uiso 1 1 calc R . . O3G7 O 0.8146(3) 0.58108(18) 0.4895(3) 0.0538(11) Uani 1 1 d . . . H372 H 0.7844 0.6052 0.4894 0.065 Uiso 1 1 calc R . . C3G7 C 0.7820(4) 0.5468(2) 0.4109(4) 0.0411(13) Uani 1 1 d . . . H371 H 0.7349 0.5305 0.4122 0.049 Uiso 1 1 calc R . . O4G7 O 0.7037(2) 0.61690(15) 0.3198(3) 0.0381(8) Uani 1 1 d . . . C4G7 C 0.7656(3) 0.5806(2) 0.3242(4) 0.0386(12) Uani 1 1 d . . . H471 H 0.8104 0.6017 0.3268 0.046 Uiso 1 1 calc R . . O5G7 O 0.7933(3) 0.50168(17) 0.2458(3) 0.0498(10) Uani 1 1 d . . . C5G7 C 0.7389(4) 0.5444(2) 0.2377(4) 0.0434(13) Uani 1 1 d . . . H571 H 0.6897 0.5281 0.2308 0.052 Uiso 1 1 calc R . . O6G7 O 0.7082(5) 0.5450(3) 0.0714(4) 0.097(2) Uani 1 1 d . . . H673 H 0.7355 0.5180 0.0781 0.117 Uiso 1 1 calc R . . C6G7 C 0.7325(6) 0.5764(3) 0.1527(5) 0.064(2) Uani 1 1 d . . . H671 H 0.6970 0.6062 0.1462 0.077 Uiso 1 1 calc R . . H672 H 0.7814 0.5923 0.1604 0.077 Uiso 1 1 calc R . . O3W O 0.9966(19) 0.4331(14) 0.542(2) 0.110 Uiso 0.28(2) 1 d P . . O5W O 0.4319(7) 0.1079(5) 0.2707(9) 0.110 Uiso 0.695(19) 1 d P . . O6W O 0.3987(6) 0.1525(4) 0.0996(7) 0.110 Uiso 0.870(18) 1 d P . . O1WA O 0.9109(11) 0.3946(9) 0.2069(14) 0.110 Uiso 0.45(2) 1 d P . . O2WA O 0.9624(11) 0.5048(8) 0.2209(13) 0.110 Uiso 0.473(19) 1 d P . . O4WA O 0.4119(11) 0.8446(9) 0.4635(18) 0.110 Uiso 0.47(2) 1 d P . . O7WA O -0.0370(10) 0.3520(13) 0.0910(13) 0.110 Uiso 0.70(7) 1 d P . . O8WA O 0.9402(11) 0.6547(8) 0.5924(14) 0.110 Uiso 0.52(2) 1 d P . . O1WB O 0.9009(12) 0.4350(9) 0.1668(15) 0.110 Uiso 0.45(2) 1 d P . . O2WB O 0.988(2) 0.4922(15) 0.318(2) 0.110 Uiso 0.26(2) 1 d P . . O4WB O 0.4068(10) 0.8295(8) 0.5053(16) 0.110 Uiso 0.54(2) 1 d P . . O7WB O -0.0299(17) 0.371(2) 0.077(2) 0.110 Uiso 0.40(7) 1 d P . . O8WB O 0.9592(13) 0.6429(9) 0.5523(16) 0.110 Uiso 0.43(2) 1 d P . . O4WC O 0.444(2) 0.8435(16) 0.593(3) 0.110 Uiso 0.241(18) 1 d P . . 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 C1G1 0.036(3) 0.035(3) 0.037(3) 0.005(2) 0.012(2) -0.007(2) O2G1 0.050(2) 0.047(2) 0.0281(19) -0.0056(16) 0.0097(17) 0.0025(18) C2G1 0.039(3) 0.037(3) 0.033(3) 0.002(2) 0.007(2) -0.004(2) O3G1 0.049(2) 0.081(3) 0.037(2) -0.010(2) 0.0187(19) 0.009(2) C3G1 0.043(3) 0.049(3) 0.023(2) -0.005(2) 0.014(2) -0.002(2) O4G1 0.038(2) 0.043(2) 0.039(2) 0.0042(16) 0.0129(17) -0.0015(16) C4G1 0.041(3) 0.040(3) 0.030(3) 0.000(2) 0.012(2) -0.007(2) O5G1 0.045(2) 0.056(2) 0.034(2) 0.0061(17) 0.0174(17) -0.0031(18) C5G1 0.043(3) 0.057(3) 0.025(2) -0.004(2) 0.010(2) -0.008(2) O6G1 0.066(3) 0.082(4) 0.051(3) 0.027(3) 0.018(2) 0.017(3) C6G1 0.053(4) 0.091(5) 0.029(3) 0.003(3) 0.011(3) 0.003(3) C1G2 0.036(3) 0.043(3) 0.043(3) 0.004(2) 0.004(2) -0.004(2) O2G2 0.047(2) 0.072(3) 0.051(3) -0.019(2) 0.012(2) -0.004(2) C2G2 0.042(3) 0.046(3) 0.045(3) -0.001(3) 0.009(3) 0.000(2) O3G2 0.048(2) 0.072(3) 0.040(2) -0.004(2) 0.021(2) -0.007(2) C3G2 0.042(3) 0.050(3) 0.029(3) 0.006(2) 0.014(2) 0.009(2) O4G2 0.041(2) 0.0360(19) 0.047(2) 0.0117(16) 0.0145(17) -0.0014(16) C4G2 0.042(3) 0.040(3) 0.032(3) 0.008(2) 0.011(2) -0.003(2) O5G2 0.047(2) 0.066(3) 0.036(2) 0.0176(19) 0.0085(18) -0.013(2) C5G2 0.052(3) 0.057(3) 0.035(3) 0.000(3) 0.019(3) -0.014(3) C6G2 0.089(6) 0.118(7) 0.047(4) -0.014(4) 0.031(4) -0.059(6) C1G3 0.042(3) 0.039(3) 0.047(3) 0.005(2) 0.012(3) -0.004(2) O2G3 0.067(3) 0.043(2) 0.062(3) -0.006(2) 0.037(2) -0.005(2) C2G3 0.039(3) 0.041(3) 0.053(3) 0.002(2) 0.020(3) -0.002(2) O3G3 0.089(3) 0.043(2) 0.046(2) -0.0019(18) 0.039(2) -0.014(2) C3G3 0.052(3) 0.033(3) 0.038(3) 0.004(2) 0.018(3) -0.008(2) O4G3 0.040(2) 0.0342(18) 0.042(2) 0.0006(16) 0.0122(17) -0.0029(16) C4G3 0.036(3) 0.040(3) 0.037(3) 0.003(2) 0.011(2) -0.002(2) O5G3 0.059(3) 0.046(2) 0.040(2) 0.0116(18) 0.0106(19) -0.0031(19) C5G3 0.055(4) 0.050(3) 0.038(3) 0.009(3) 0.015(3) -0.002(3) C6G3 0.138(8) 0.057(4) 0.037(3) 0.000(3) 0.038(4) -0.013(5) C1G4 0.042(3) 0.035(3) 0.035(3) -0.001(2) 0.012(2) -0.002(2) O2G4 0.082(3) 0.047(2) 0.049(3) 0.0013(19) 0.039(2) 0.012(2) C2G4 0.055(3) 0.037(3) 0.049(3) -0.004(2) 0.032(3) -0.006(2) O3G4 0.068(3) 0.049(2) 0.041(2) 0.0129(19) 0.029(2) 0.018(2) C3G4 0.055(3) 0.040(3) 0.026(3) 0.001(2) 0.020(2) 0.000(2) O4G4 0.0370(19) 0.0393(19) 0.040(2) -0.0034(16) 0.0169(16) -0.0006(15) C4G4 0.042(3) 0.041(3) 0.029(2) -0.003(2) 0.017(2) -0.001(2) O5G4 0.045(2) 0.045(2) 0.035(2) -0.0041(16) 0.0119(17) 0.0010(17) C5G4 0.043(3) 0.048(3) 0.035(3) 0.001(2) 0.017(2) 0.003(2) O6G4 0.080(4) 0.084(4) 0.052(3) -0.024(3) 0.021(3) 0.005(3) C6G4 0.063(4) 0.076(5) 0.032(3) 0.006(3) 0.024(3) 0.011(3) C1G5 0.044(3) 0.042(3) 0.039(3) -0.006(2) 0.018(2) -0.002(2) O2G5 0.049(2) 0.065(3) 0.0318(19) 0.0056(19) 0.0231(18) 0.001(2) C2G5 0.041(3) 0.040(3) 0.035(3) 0.000(2) 0.018(2) -0.003(2) O3G5 0.043(2) 0.086(3) 0.0267(19) 0.010(2) 0.0074(17) -0.006(2) C3G5 0.043(3) 0.054(3) 0.022(2) -0.001(2) 0.011(2) -0.001(2) O4G5 0.0354(19) 0.039(2) 0.040(2) -0.0040(15) 0.0162(16) 0.0003(15) C4G5 0.041(3) 0.036(2) 0.025(2) -0.0019(19) 0.014(2) -0.003(2) O5G5 0.043(2) 0.060(2) 0.0258(18) -0.0088(17) 0.0136(16) -0.0033(18) C5G5 0.038(3) 0.051(3) 0.027(2) 0.007(2) 0.010(2) -0.003(2) O6G5 0.114(5) 0.078(4) 0.062(3) -0.001(3) 0.056(3) 0.011(3) C6G5 0.054(4) 0.078(5) 0.027(3) 0.008(3) 0.014(3) -0.005(3) C1G6 0.042(3) 0.033(2) 0.042(3) -0.003(2) 0.022(2) 0.000(2) O2G6 0.052(2) 0.046(2) 0.044(2) 0.0126(18) 0.0141(19) 0.0072(19) C2G6 0.038(3) 0.040(3) 0.040(3) 0.006(2) 0.015(2) 0.005(2) O3G6 0.060(3) 0.054(2) 0.035(2) 0.0000(18) 0.0019(19) -0.016(2) C3G6 0.045(3) 0.037(3) 0.029(3) 0.002(2) 0.013(2) 0.000(2) O4G6 0.047(2) 0.039(2) 0.044(2) -0.0024(16) 0.0243(19) 0.0001(16) C4G6 0.051(3) 0.035(3) 0.036(3) -0.001(2) 0.022(3) 0.001(2) O5G6 0.058(2) 0.048(2) 0.039(2) -0.0112(17) 0.0281(19) -0.0113(19) C5G6 0.054(3) 0.052(3) 0.032(3) 0.003(2) 0.015(3) -0.006(3) C6G6 0.097(6) 0.084(6) 0.038(4) -0.005(3) 0.026(4) -0.037(5) C1G7 0.047(3) 0.035(3) 0.047(3) -0.001(2) 0.026(3) -0.004(2) O2G7 0.064(3) 0.049(2) 0.055(3) 0.004(2) 0.009(2) 0.004(2) C2G7 0.045(3) 0.047(3) 0.048(3) 0.000(3) 0.019(3) -0.003(3) O3G7 0.070(3) 0.045(2) 0.038(2) -0.0029(18) 0.009(2) 0.006(2) C3G7 0.053(3) 0.044(3) 0.030(3) -0.004(2) 0.018(2) -0.004(2) O4G7 0.039(2) 0.0358(19) 0.042(2) -0.0045(16) 0.0181(17) -0.0065(15) C4G7 0.047(3) 0.036(3) 0.037(3) -0.002(2) 0.021(2) -0.004(2) O5G7 0.067(3) 0.042(2) 0.054(2) -0.0016(19) 0.038(2) -0.0007(19) C5G7 0.056(3) 0.046(3) 0.036(3) -0.004(2) 0.027(3) -0.001(3) O6G7 0.126(6) 0.109(5) 0.057(3) -0.008(3) 0.033(4) 0.005(4) C6G7 0.110(6) 0.054(4) 0.041(3) 0.001(3) 0.041(4) 0.001(4) _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 O1A C2A 1.356(6) . ? C2A C3A 1.3900 . ? C2A C7A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C5A C8A 1.4741 . ? C6A C7A 1.3900 . ? C8A O10A 1.0148 . ? C8A O9A 1.4391 . ? O10A C11A 1.5768 . ? O63A C6G3 1.337(11) . ? O66A C6G6 1.414(6) . ? O1B C2B 1.356(6) . ? C2B C3B 1.3900 . ? C2B C7B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? C5B C8B 1.5530 . ? C6B C7B 1.3900 . ? C8B O9B 1.2003 . ? C8B O10B 1.3291 . ? O10B C11B 1.4336 . ? O63B C6G3 1.390(6) . ? O66B C6G6 1.414(6) . ? C1G1 O4G7 1.423(6) . ? C1G1 O5G1 1.426(7) . ? C1G1 C2G1 1.502(8) . ? O2G1 C2G1 1.436(7) . ? C2G1 C3G1 1.503(8) . ? O3G1 C3G1 1.422(7) . ? C3G1 C4G1 1.531(8) . ? O4G1 C1G2 1.425(7) . ? O4G1 C4G1 1.426(7) . ? C4G1 C5G1 1.540(8) . ? O5G1 C5G1 1.436(7) . ? C5G1 C6G1 1.526(9) . ? O6G1 C6G1 1.404(11) . ? C1G2 O5G2 1.434(7) . ? C1G2 C2G2 1.514(9) . ? O2G2 C2G2 1.414(8) . ? C2G2 C3G2 1.508(9) . ? O3G2 C3G2 1.431(7) . ? C3G2 C4G2 1.524(8) . ? O4G2 C1G3 1.414(7) . ? O4G2 C4G2 1.430(7) . ? C4G2 C5G2 1.538(8) . ? O5G2 C5G2 1.432(8) . ? C5G2 C6G2 1.520(10) . ? O6G2 C6G2 1.384(15) . ? C1G3 O5G3 1.417(8) . ? C1G3 C2G3 1.519(9) . ? O2G3 C2G3 1.408(8) . ? C2G3 C3G3 1.530(8) . ? O3G3 C3G3 1.421(7) . ? C3G3 C4G3 1.517(8) . ? O4G3 C1G4 1.423(7) . ? O4G3 C4G3 1.431(7) . ? C4G3 C5G3 1.512(8) . ? O5G3 C5G3 1.439(8) . ? C5G3 C6G3 1.506(10) . ? C1G4 O5G4 1.413(7) . ? C1G4 C2G4 1.501(8) . ? O2G4 C2G4 1.410(7) . ? C2G4 C3G4 1.507(9) . ? O3G4 C3G4 1.423(7) . ? C3G4 C4G4 1.540(7) . ? O4G4 C1G5 1.403(7) . ? O4G4 C4G4 1.433(7) . ? C4G4 C5G4 1.517(8) . ? O5G4 C5G4 1.446(7) . ? C5G4 C6G4 1.501(8) . ? O6G4 C6G4 1.413(10) . ? C1G5 O5G5 1.413(7) . ? C1G5 C2G5 1.519(8) . ? O2G5 C2G5 1.430(6) . ? C2G5 C3G5 1.541(8) . ? O3G5 C3G5 1.431(7) . ? C3G5 C4G5 1.524(7) . ? O4G5 C1G6 1.414(7) . ? O4G5 C4G5 1.423(6) . ? C4G5 C5G5 1.532(7) . ? O5G5 C5G5 1.449(7) . ? C5G5 C6G5 1.490(8) . ? O6G5 C6G5 1.409(10) . ? C1G6 O5G6 1.398(7) . ? C1G6 C2G6 1.516(8) . ? O2G6 C2G6 1.420(7) . ? C2G6 C3G6 1.512(8) . ? O3G6 C3G6 1.422(7) . ? C3G6 C4G6 1.521(7) . ? O4G6 C1G7 1.420(7) . ? O4G6 C4G6 1.426(7) . ? C4G6 C5G6 1.521(9) . ? O5G6 C5G6 1.459(8) . ? C5G6 C6G6 1.536(9) . ? C1G7 O5G7 1.427(7) . ? C1G7 C2G7 1.516(9) . ? O2G7 C2G7 1.426(8) . ? C2G7 C3G7 1.508(9) . ? O3G7 C3G7 1.432(7) . ? C3G7 C4G7 1.520(8) . ? O4G7 C4G7 1.449(7) . ? C4G7 C5G7 1.542(8) . ? O5G7 C5G7 1.438(8) . ? C5G7 C6G7 1.506(9) . ? O6G7 C6G7 1.413(10) . ? O3W O3W 1.35(6) 2_756 ? O1WA O1WB 1.15(3) . ? O2WA O2WB 1.45(4) . ? O4WA O4WB 0.79(2) . ? O7WA O7WB 0.54(4) . ? O8WA O8WB 0.87(2) . ? O4WB O4WC 1.34(4) . ? 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 O1A C2A C3A 137.1(18) . . ? O1A C2A C7A 102.8(18) . . ? C3A C2A C7A 120.0 . . ? C2A C3A C4A 120.0 . . ? C5A C4A C3A 120.0 . . ? C6A C5A C4A 120.0 . . ? C6A C5A C8A 115.8 . . ? C4A C5A C8A 115.6 . . ? C5A C6A C7A 120.0 . . ? C6A C7A C2A 120.0 . . ? O10A C8A O9A 113.1 . . ? O10A C8A C5A 131.7 . . ? O9A C8A C5A 115.0 . . ? C8A O10A C11A 123.3 . . ? O1B C2B C3B 115.9(14) . . ? O1B C2B C7B 124.1(14) . . ? C3B C2B C7B 120.0 . . ? C4B C3B C2B 120.0 . . ? C5B C4B C3B 120.0 . . ? C4B C5B C6B 120.0 . . ? C4B C5B C8B 128.3 . . ? C6B C5B C8B 110.1 . . ? C5B C6B C7B 120.0 . . ? C6B C7B C2B 120.0 . . ? O9B C8B O10B 122.2 . . ? O9B C8B C5B 126.4 . . ? O10B C8B C5B 109.8 . . ? C8B O10B C11B 105.7 . . ? O4G7 C1G1 O5G1 110.5(4) . . ? O4G7 C1G1 C2G1 108.6(4) . . ? O5G1 C1G1 C2G1 110.3(5) . . ? O2G1 C2G1 C1G1 109.5(4) . . ? O2G1 C2G1 C3G1 111.2(4) . . ? C1G1 C2G1 C3G1 110.2(4) . . ? O3G1 C3G1 C2G1 109.3(5) . . ? O3G1 C3G1 C4G1 110.3(5) . . ? C2G1 C3G1 C4G1 108.6(4) . . ? C1G2 O4G1 C4G1 117.3(4) . . ? O4G1 C4G1 C3G1 108.4(4) . . ? O4G1 C4G1 C5G1 108.8(4) . . ? C3G1 C4G1 C5G1 110.0(5) . . ? C1G1 O5G1 C5G1 113.0(4) . . ? O5G1 C5G1 C6G1 105.6(5) . . ? O5G1 C5G1 C4G1 111.4(4) . . ? C6G1 C5G1 C4G1 111.8(5) . . ? O6G1 C6G1 C5G1 113.2(6) . . ? O4G1 C1G2 O5G2 109.1(5) . . ? O4G1 C1G2 C2G2 108.4(5) . . ? O5G2 C1G2 C2G2 111.4(5) . . ? O2G2 C2G2 C3G2 111.0(5) . . ? O2G2 C2G2 C1G2 110.0(5) . . ? C3G2 C2G2 C1G2 110.5(5) . . ? O3G2 C3G2 C2G2 109.8(5) . . ? O3G2 C3G2 C4G2 109.9(5) . . ? C2G2 C3G2 C4G2 108.6(4) . . ? C1G3 O4G2 C4G2 118.6(4) . . ? O4G2 C4G2 C3G2 108.6(4) . . ? O4G2 C4G2 C5G2 109.9(5) . . ? C3G2 C4G2 C5G2 108.9(5) . . ? C1G2 O5G2 C5G2 115.1(4) . . ? O5G2 C5G2 C6G2 106.0(5) . . ? O5G2 C5G2 C4G2 110.4(5) . . ? C6G2 C5G2 C4G2 113.2(6) . . ? O6G2 C6G2 C5G2 110.2(8) . . ? O4G2 C1G3 O5G3 111.6(5) . . ? O4G2 C1G3 C2G3 107.9(5) . . ? O5G3 C1G3 C2G3 110.6(5) . . ? O2G3 C2G3 C1G3 111.4(5) . . ? O2G3 C2G3 C3G3 112.4(5) . . ? C1G3 C2G3 C3G3 108.7(5) . . ? O3G3 C3G3 C4G3 108.1(4) . . ? O3G3 C3G3 C2G3 111.3(5) . . ? C4G3 C3G3 C2G3 110.3(5) . . ? C1G4 O4G3 C4G3 119.6(4) . . ? O4G3 C4G3 C5G3 108.8(5) . . ? O4G3 C4G3 C3G3 107.0(4) . . ? C5G3 C4G3 C3G3 112.3(5) . . ? C1G3 O5G3 C5G3 114.6(5) . . ? O5G3 C5G3 C6G3 106.6(5) . . ? O5G3 C5G3 C4G3 110.8(5) . . ? C6G3 C5G3 C4G3 111.5(6) . . ? O63A C6G3 O63B 92.0(13) . . ? O63A C6G3 C5G3 115.4(7) . . ? O63B C6G3 C5G3 120.2(14) . . ? O5G4 C1G4 O4G3 110.3(4) . . ? O5G4 C1G4 C2G4 111.0(5) . . ? O4G3 C1G4 C2G4 107.1(5) . . ? O2G4 C2G4 C1G4 110.9(5) . . ? O2G4 C2G4 C3G4 111.9(5) . . ? C1G4 C2G4 C3G4 110.8(5) . . ? O3G4 C3G4 C2G4 111.1(5) . . ? O3G4 C3G4 C4G4 107.5(5) . . ? C2G4 C3G4 C4G4 108.3(5) . . ? C1G5 O4G4 C4G4 117.9(4) . . ? O4G4 C4G4 C5G4 109.4(4) . . ? O4G4 C4G4 C3G4 108.4(4) . . ? C5G4 C4G4 C3G4 110.5(5) . . ? C1G4 O5G4 C5G4 114.5(4) . . ? O5G4 C5G4 C6G4 106.9(5) . . ? O5G4 C5G4 C4G4 109.8(4) . . ? C6G4 C5G4 C4G4 112.7(5) . . ? O6G4 C6G4 C5G4 110.0(5) . . ? O4G4 C1G5 O5G5 111.6(5) . . ? O4G4 C1G5 C2G5 108.2(4) . . ? O5G5 C1G5 C2G5 110.0(4) . . ? O2G5 C2G5 C1G5 110.4(4) . . ? O2G5 C2G5 C3G5 111.9(4) . . ? C1G5 C2G5 C3G5 110.0(4) . . ? O3G5 C3G5 C4G5 110.8(5) . . ? O3G5 C3G5 C2G5 108.4(5) . . ? C4G5 C3G5 C2G5 108.3(4) . . ? C1G6 O4G5 C4G5 118.9(4) . . ? O4G5 C4G5 C3G5 107.6(4) . . ? O4G5 C4G5 C5G5 109.2(4) . . ? C3G5 C4G5 C5G5 110.2(4) . . ? C1G5 O5G5 C5G5 114.9(4) . . ? O5G5 C5G5 C6G5 107.6(5) . . ? O5G5 C5G5 C4G5 110.1(4) . . ? C6G5 C5G5 C4G5 113.8(5) . . ? O6G5 C6G5 C5G5 112.1(5) . . ? O5G6 C1G6 O4G5 110.8(5) . . ? O5G6 C1G6 C2G6 111.4(4) . . ? O4G5 C1G6 C2G6 108.5(4) . . ? O2G6 C2G6 C3G6 112.0(5) . . ? O2G6 C2G6 C1G6 111.3(5) . . ? C3G6 C2G6 C1G6 109.5(4) . . ? O3G6 C3G6 C2G6 109.2(5) . . ? O3G6 C3G6 C4G6 110.2(5) . . ? C2G6 C3G6 C4G6 109.0(4) . . ? C1G7 O4G6 C4G6 118.8(4) . . ? O4G6 C4G6 C5G6 109.8(5) . . ? O4G6 C4G6 C3G6 107.9(4) . . ? C5G6 C4G6 C3G6 110.5(5) . . ? C1G6 O5G6 C5G6 114.6(4) . . ? O5G6 C5G6 C4G6 110.6(5) . . ? O5G6 C5G6 C6G6 103.0(5) . . ? C4G6 C5G6 C6G6 111.9(5) . . ? O66A C6G6 O66B 123.9(10) . . ? O66A C6G6 C5G6 109.4(7) . . ? O66B C6G6 C5G6 107.9(9) . . ? O4G6 C1G7 O5G7 110.0(5) . . ? O4G6 C1G7 C2G7 108.9(4) . . ? O5G7 C1G7 C2G7 110.0(5) . . ? O2G7 C2G7 C3G7 110.3(5) . . ? O2G7 C2G7 C1G7 110.4(5) . . ? C3G7 C2G7 C1G7 110.7(5) . . ? O3G7 C3G7 C2G7 109.5(5) . . ? O3G7 C3G7 C4G7 109.6(5) . . ? C2G7 C3G7 C4G7 108.4(5) . . ? C1G1 O4G7 C4G7 117.2(4) . . ? O4G7 C4G7 C3G7 106.4(4) . . ? O4G7 C4G7 C5G7 107.6(5) . . ? C3G7 C4G7 C5G7 111.5(5) . . ? C1G7 O5G7 C5G7 113.6(4) . . ? O5G7 C5G7 C6G7 106.7(5) . . ? O5G7 C5G7 C4G7 109.8(5) . . ? C6G7 C5G7 C4G7 111.8(5) . . ? O6G7 C6G7 C5G7 114.1(7) . . ? O4WA O4WB O4WC 124(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 O1A C2A C3A C4A -176(3) . . . . ? C7A C2A C3A C4A 0.0 . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C5A C8A -146.4 . . . . ? C4A C5A C6A C7A 0.0 . . . . ? C8A C5A C6A C7A 146.4 . . . . ? C5A C6A C7A C2A 0.0 . . . . ? O1A C2A C7A C6A 177(2) . . . . ? C3A C2A C7A C6A 0.0 . . . . ? C6A C5A C8A O10A -171.9 . . . . ? C4A C5A C8A O10A -24.0 . . . . ? C6A C5A C8A O9A 14.1 . . . . ? C4A C5A C8A O9A 162.0 . . . . ? O9A C8A O10A C11A -13.2 . . . . ? C5A C8A O10A C11A 172.7 . . . . ? O1B C2B C3B C4B -179.2(19) . . . . ? C7B C2B C3B C4B 0.0 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C8B -164.0 . . . . ? C4B C5B C6B C7B 0.0 . . . . ? C8B C5B C6B C7B 166.7 . . . . ? C5B C6B C7B C2B 0.0 . . . . ? O1B C2B C7B C6B 179(2) . . . . ? C3B C2B C7B C6B 0.0 . . . . ? C4B C5B C8B O9B -170.1 . . . . ? C6B C5B C8B O9B 24.6 . . . . ? C4B C5B C8B O10B -4.8 . . . . ? C6B C5B C8B O10B -170.1 . . . . ? O9B C8B O10B C11B -21.3 . . . . ? C5B C8B O10B C11B 172.6 . . . . ? O4G7 C1G1 C2G1 O2G1 62.0(5) . . . . ? O5G1 C1G1 C2G1 O2G1 -176.7(4) . . . . ? O4G7 C1G1 C2G1 C3G1 -60.5(6) . . . . ? O5G1 C1G1 C2G1 C3G1 60.7(6) . . . . ? O2G1 C2G1 C3G1 O3G1 59.9(6) . . . . ? C1G1 C2G1 C3G1 O3G1 -178.5(5) . . . . ? O2G1 C2G1 C3G1 C4G1 -179.8(4) . . . . ? C1G1 C2G1 C3G1 C4G1 -58.2(6) . . . . ? C1G2 O4G1 C4G1 C3G1 129.0(5) . . . . ? C1G2 O4G1 C4G1 C5G1 -111.4(5) . . . . ? O3G1 C3G1 C4G1 O4G1 -67.2(6) . . . . ? C2G1 C3G1 C4G1 O4G1 173.1(4) . . . . ? O3G1 C3G1 C4G1 C5G1 173.9(5) . . . . ? C2G1 C3G1 C4G1 C5G1 54.2(6) . . . . ? O4G7 C1G1 O5G1 C5G1 60.3(6) . . . . ? C2G1 C1G1 O5G1 C5G1 -59.8(6) . . . . ? C1G1 O5G1 C5G1 C6G1 178.1(5) . . . . ? C1G1 O5G1 C5G1 C4G1 56.5(6) . . . . ? O4G1 C4G1 C5G1 O5G1 -171.9(4) . . . . ? C3G1 C4G1 C5G1 O5G1 -53.3(6) . . . . ? O4G1 C4G1 C5G1 C6G1 70.1(6) . . . . ? C3G1 C4G1 C5G1 C6G1 -171.2(5) . . . . ? O5G1 C5G1 C6G1 O6G1 -64.3(7) . . . . ? C4G1 C5G1 C6G1 O6G1 57.1(7) . . . . ? C4G1 O4G1 C1G2 O5G2 118.6(5) . . . . ? C4G1 O4G1 C1G2 C2G2 -120.0(5) . . . . ? O4G1 C1G2 C2G2 O2G2 57.6(6) . . . . ? O5G2 C1G2 C2G2 O2G2 177.6(5) . . . . ? O4G1 C1G2 C2G2 C3G2 -65.3(6) . . . . ? O5G2 C1G2 C2G2 C3G2 54.7(6) . . . . ? O2G2 C2G2 C3G2 O3G2 59.7(6) . . . . ? C1G2 C2G2 C3G2 O3G2 -178.0(5) . . . . ? O2G2 C2G2 C3G2 C4G2 179.8(5) . . . . ? C1G2 C2G2 C3G2 C4G2 -57.8(6) . . . . ? C1G3 O4G2 C4G2 C3G2 129.7(5) . . . . ? C1G3 O4G2 C4G2 C5G2 -111.3(6) . . . . ? O3G2 C3G2 C4G2 O4G2 -61.5(6) . . . . ? C2G2 C3G2 C4G2 O4G2 178.4(5) . . . . ? O3G2 C3G2 C4G2 C5G2 178.8(5) . . . . ? C2G2 C3G2 C4G2 C5G2 58.7(6) . . . . ? O4G1 C1G2 O5G2 C5G2 65.1(6) . . . . ? C2G2 C1G2 O5G2 C5G2 -54.5(7) . . . . ? C1G2 O5G2 C5G2 C6G2 178.8(6) . . . . ? C1G2 O5G2 C5G2 C4G2 55.8(7) . . . . ? O4G2 C4G2 C5G2 O5G2 -175.9(5) . . . . ? C3G2 C4G2 C5G2 O5G2 -57.1(6) . . . . ? O4G2 C4G2 C5G2 C6G2 65.4(8) . . . . ? C3G2 C4G2 C5G2 C6G2 -175.7(6) . . . . ? O5G2 C5G2 C6G2 O6G2 -65.2(8) . . . . ? C4G2 C5G2 C6G2 O6G2 55.9(8) . . . . ? C4G2 O4G2 C1G3 O5G3 114.9(5) . . . . ? C4G2 O4G2 C1G3 C2G3 -123.3(5) . . . . ? O4G2 C1G3 C2G3 O2G3 60.6(6) . . . . ? O5G3 C1G3 C2G3 O2G3 -177.0(5) . . . . ? O4G2 C1G3 C2G3 C3G3 -63.8(6) . . . . ? O5G3 C1G3 C2G3 C3G3 58.6(6) . . . . ? O2G3 C2G3 C3G3 O3G3 61.5(6) . . . . ? C1G3 C2G3 C3G3 O3G3 -174.7(5) . . . . ? O2G3 C2G3 C3G3 C4G3 -178.5(5) . . . . ? C1G3 C2G3 C3G3 C4G3 -54.6(6) . . . . ? C1G4 O4G3 C4G3 C5G3 -111.4(5) . . . . ? C1G4 O4G3 C4G3 C3G3 127.0(5) . . . . ? O3G3 C3G3 C4G3 O4G3 -66.9(6) . . . . ? C2G3 C3G3 C4G3 O4G3 171.2(4) . . . . ? O3G3 C3G3 C4G3 C5G3 173.8(5) . . . . ? C2G3 C3G3 C4G3 C5G3 51.9(7) . . . . ? O4G2 C1G3 O5G3 C5G3 59.6(6) . . . . ? C2G3 C1G3 O5G3 C5G3 -60.6(7) . . . . ? C1G3 O5G3 C5G3 C6G3 177.2(5) . . . . ? C1G3 O5G3 C5G3 C4G3 55.7(7) . . . . ? O4G3 C4G3 C5G3 O5G3 -168.9(5) . . . . ? C3G3 C4G3 C5G3 O5G3 -50.6(7) . . . . ? O4G3 C4G3 C5G3 C6G3 72.6(7) . . . . ? C3G3 C4G3 C5G3 C6G3 -169.2(6) . . . . ? O5G3 C5G3 C6G3 O63A 64.7(9) . . . . ? C4G3 C5G3 C6G3 O63A -174.2(7) . . . . ? O5G3 C5G3 C6G3 O63B -44.1(16) . . . . ? C4G3 C5G3 C6G3 O63B 77.0(16) . . . . ? C4G3 O4G3 C1G4 O5G4 108.0(5) . . . . ? C4G3 O4G3 C1G4 C2G4 -131.1(5) . . . . ? O5G4 C1G4 C2G4 O2G4 -177.9(5) . . . . ? O4G3 C1G4 C2G4 O2G4 61.7(6) . . . . ? O5G4 C1G4 C2G4 C3G4 57.2(6) . . . . ? O4G3 C1G4 C2G4 C3G4 -63.2(6) . . . . ? O2G4 C2G4 C3G4 O3G4 61.7(6) . . . . ? C1G4 C2G4 C3G4 O3G4 -174.0(5) . . . . ? O2G4 C2G4 C3G4 C4G4 179.6(4) . . . . ? C1G4 C2G4 C3G4 C4G4 -56.1(6) . . . . ? C1G5 O4G4 C4G4 C5G4 -110.0(5) . . . . ? C1G5 O4G4 C4G4 C3G4 129.4(5) . . . . ? O3G4 C3G4 C4G4 O4G4 -64.2(6) . . . . ? C2G4 C3G4 C4G4 O4G4 175.6(4) . . . . ? O3G4 C3G4 C4G4 C5G4 175.9(5) . . . . ? C2G4 C3G4 C4G4 C5G4 55.7(6) . . . . ? O4G3 C1G4 O5G4 C5G4 60.4(6) . . . . ? C2G4 C1G4 O5G4 C5G4 -58.1(6) . . . . ? C1G4 O5G4 C5G4 C6G4 179.7(5) . . . . ? C1G4 O5G4 C5G4 C4G4 57.2(6) . . . . ? O4G4 C4G4 C5G4 O5G4 -174.4(4) . . . . ? C3G4 C4G4 C5G4 O5G4 -55.1(6) . . . . ? O4G4 C4G4 C5G4 C6G4 66.5(6) . . . . ? C3G4 C4G4 C5G4 C6G4 -174.2(5) . . . . ? O5G4 C5G4 C6G4 O6G4 -62.2(7) . . . . ? C4G4 C5G4 C6G4 O6G4 58.5(7) . . . . ? C4G4 O4G4 C1G5 O5G5 112.3(5) . . . . ? C4G4 O4G4 C1G5 C2G5 -126.5(5) . . . . ? O4G4 C1G5 C2G5 O2G5 59.7(6) . . . . ? O5G5 C1G5 C2G5 O2G5 -178.2(4) . . . . ? O4G4 C1G5 C2G5 C3G5 -64.2(5) . . . . ? O5G5 C1G5 C2G5 C3G5 57.9(6) . . . . ? O2G5 C2G5 C3G5 O3G5 59.4(6) . . . . ? C1G5 C2G5 C3G5 O3G5 -177.5(4) . . . . ? O2G5 C2G5 C3G5 C4G5 179.6(4) . . . . ? C1G5 C2G5 C3G5 C4G5 -57.3(6) . . . . ? C1G6 O4G5 C4G5 C3G5 126.2(5) . . . . ? C1G6 O4G5 C4G5 C5G5 -114.2(5) . . . . ? O3G5 C3G5 C4G5 O4G5 -66.1(6) . . . . ? C2G5 C3G5 C4G5 O4G5 175.2(4) . . . . ? O3G5 C3G5 C4G5 C5G5 174.9(5) . . . . ? C2G5 C3G5 C4G5 C5G5 56.2(6) . . . . ? O4G4 C1G5 O5G5 C5G5 61.2(6) . . . . ? C2G5 C1G5 O5G5 C5G5 -58.9(6) . . . . ? C1G5 O5G5 C5G5 C6G5 -178.0(5) . . . . ? C1G5 O5G5 C5G5 C4G5 57.6(6) . . . . ? O4G5 C4G5 C5G5 O5G5 -173.3(4) . . . . ? C3G5 C4G5 C5G5 O5G5 -55.3(6) . . . . ? O4G5 C4G5 C5G5 C6G5 65.9(6) . . . . ? C3G5 C4G5 C5G5 C6G5 -176.1(5) . . . . ? O5G5 C5G5 C6G5 O6G5 -70.8(7) . . . . ? C4G5 C5G5 C6G5 O6G5 51.4(8) . . . . ? C4G5 O4G5 C1G6 O5G6 114.1(5) . . . . ? C4G5 O4G5 C1G6 C2G6 -123.3(5) . . . . ? O5G6 C1G6 C2G6 O2G6 -177.5(4) . . . . ? O4G5 C1G6 C2G6 O2G6 60.2(6) . . . . ? O5G6 C1G6 C2G6 C3G6 58.0(6) . . . . ? O4G5 C1G6 C2G6 C3G6 -64.2(6) . . . . ? O2G6 C2G6 C3G6 O3G6 58.2(6) . . . . ? C1G6 C2G6 C3G6 O3G6 -177.8(4) . . . . ? O2G6 C2G6 C3G6 C4G6 178.6(4) . . . . ? C1G6 C2G6 C3G6 C4G6 -57.4(6) . . . . ? C1G7 O4G6 C4G6 C5G6 -113.4(5) . . . . ? C1G7 O4G6 C4G6 C3G6 126.1(5) . . . . ? O3G6 C3G6 C4G6 O4G6 -64.1(6) . . . . ? C2G6 C3G6 C4G6 O4G6 176.1(5) . . . . ? O3G6 C3G6 C4G6 C5G6 175.8(5) . . . . ? C2G6 C3G6 C4G6 C5G6 56.1(6) . . . . ? O4G5 C1G6 O5G6 C5G6 63.6(6) . . . . ? C2G6 C1G6 O5G6 C5G6 -57.3(6) . . . . ? C1G6 O5G6 C5G6 C4G6 54.9(6) . . . . ? C1G6 O5G6 C5G6 C6G6 174.6(5) . . . . ? O4G6 C4G6 C5G6 O5G6 -172.2(4) . . . . ? C3G6 C4G6 C5G6 O5G6 -53.3(6) . . . . ? O4G6 C4G6 C5G6 C6G6 73.5(7) . . . . ? C3G6 C4G6 C5G6 C6G6 -167.5(5) . . . . ? O5G6 C5G6 C6G6 O66A -61.7(8) . . . . ? C4G6 C5G6 C6G6 O66A 57.1(9) . . . . ? O5G6 C5G6 C6G6 O66B 75.5(10) . . . . ? C4G6 C5G6 C6G6 O66B -165.6(9) . . . . ? C4G6 O4G6 C1G7 O5G7 112.5(5) . . . . ? C4G6 O4G6 C1G7 C2G7 -126.9(5) . . . . ? O4G6 C1G7 C2G7 O2G7 60.9(6) . . . . ? O5G7 C1G7 C2G7 O2G7 -178.5(5) . . . . ? O4G6 C1G7 C2G7 C3G7 -61.6(6) . . . . ? O5G7 C1G7 C2G7 C3G7 59.1(6) . . . . ? O2G7 C2G7 C3G7 O3G7 61.9(6) . . . . ? C1G7 C2G7 C3G7 O3G7 -175.7(5) . . . . ? O2G7 C2G7 C3G7 C4G7 -178.7(5) . . . . ? C1G7 C2G7 C3G7 C4G7 -56.2(6) . . . . ? O5G1 C1G1 O4G7 C4G7 111.3(5) . . . . ? C2G1 C1G1 O4G7 C4G7 -127.6(5) . . . . ? C1G1 O4G7 C4G7 C3G7 122.7(5) . . . . ? C1G1 O4G7 C4G7 C5G7 -117.6(5) . . . . ? O3G7 C3G7 C4G7 O4G7 -69.5(6) . . . . ? C2G7 C3G7 C4G7 O4G7 171.1(4) . . . . ? O3G7 C3G7 C4G7 C5G7 173.5(5) . . . . ? C2G7 C3G7 C4G7 C5G7 54.1(6) . . . . ? O4G6 C1G7 O5G7 C5G7 59.7(6) . . . . ? C2G7 C1G7 O5G7 C5G7 -60.3(6) . . . . ? C1G7 O5G7 C5G7 C6G7 178.9(5) . . . . ? C1G7 O5G7 C5G7 C4G7 57.5(6) . . . . ? O4G7 C4G7 C5G7 O5G7 -170.6(4) . . . . ? C3G7 C4G7 C5G7 O5G7 -54.2(6) . . . . ? O4G7 C4G7 C5G7 C6G7 71.1(7) . . . . ? C3G7 C4G7 C5G7 C6G7 -172.5(6) . . . . ? O5G7 C5G7 C6G7 O6G7 59.9(9) . . . . ? C4G7 C5G7 C6G7 O6G7 179.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.835 _refine_diff_density_min -0.830 _refine_diff_density_rms 0.218