# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1260 data_global _publ_section_title ; 'Chemical Insight from Crystallographic Disorder: Structural Studies of a Supramolecular beta-Cyclodextrin/Coumarin Photochemical System ; _publ_requested_journal ' ChemComm' data_n65 _audit_creation_method SHELXL-97 _chemical_name_systematic ; '(beta-CD/coumarin) dodecahydrate' ; _chemical_name_common '(beta-CD/coumarin) dodecahydrate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55.50 H103 O50' _chemical_formula_weight 1570.38 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 'Monoclinic C' _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 19.322(2) _cell_length_b 24.641(3) _cell_length_c 16.050(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.759(8) _cell_angle_gamma 90.00 _cell_volume 7235.7(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 18 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 12.5 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max .5 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3344 _exptl_absorpt_coefficient_mu 0.129 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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 'single-point counter' _diffrn_measurement_method 'omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7411 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0892 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6778 _reflns_number_gt 3739 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XSCANS' _computing_cell_refinement 'XSCANS' _computing_data_reduction 'XSCANS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'InsightII (Molecular Simulations)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0027(4) _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 -1(2) _refine_ls_number_reflns 6778 _refine_ls_number_parameters 835 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1569 _refine_ls_R_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.2342 _refine_ls_wR_factor_gt 0.2037 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_restrained_S_all 1.243 _refine_ls_shift/su_max 0.814 _refine_ls_shift/su_mean 0.033 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1_1 C 0.2839(5) 0.6773(4) 0.6881(6) 0.049(2) Uani 1 1 d . . . H1_1 H 0.2321 0.6824 0.6815 0.059 Uiso 1 1 calc R . . C2_1 C 0.3030(5) 0.7078(4) 0.6156(6) 0.054(3) Uani 1 1 d . . . H2_1 H 0.2939 0.7466 0.6209 0.065 Uiso 1 1 calc R . . C3_1 C 0.3803(5) 0.7004(4) 0.6252(6) 0.049(2) Uani 1 1 d . . . H3_1 H 0.3898 0.6617 0.6198 0.058 Uiso 1 1 calc R . . C4_1 C 0.4272(5) 0.7201(4) 0.7133(6) 0.045(2) Uani 1 1 d . . . H4_1 H 0.4211 0.7594 0.7173 0.054 Uiso 1 1 calc R . . C5_1 C 0.4073(5) 0.6923(4) 0.7860(6) 0.051(2) Uani 1 1 d . . . H5_1 H 0.4209 0.6539 0.7881 0.061 Uiso 1 1 calc R . . C6_1 C 0.4425(6) 0.7181(5) 0.8776(6) 0.063(3) Uani 1 1 d . . . H6A_1 H 0.4224 0.7011 0.9192 0.076 Uiso 1 1 calc R . . H6B_1 H 0.4947 0.7110 0.8971 0.076 Uiso 1 1 calc R . . O6_1 O 0.4310(4) 0.7746(4) 0.8778(5) 0.082(2) Uani 1 1 d . . . O5_1 O 0.3279(4) 0.6970(3) 0.7706(4) 0.0574(18) Uani 1 1 d . . . O4_1 O 0.5034(3) 0.7079(2) 0.7246(4) 0.0492(16) Uani 1 1 d . . . O3_1 O 0.3998(4) 0.7305(3) 0.5566(5) 0.069(2) Uani 1 1 d . . . O2_1 O 0.2555(4) 0.6887(3) 0.5301(4) 0.0614(18) Uani 1 1 d . . . C1_2 C 0.5559(5) 0.7495(4) 0.7512(7) 0.057(3) Uani 1 1 d . . . H1_2 H 0.5303 0.7835 0.7535 0.069 Uiso 1 1 calc R . . C2_2 C 0.5952(5) 0.7559(4) 0.6847(6) 0.051(2) Uani 1 1 d . . . H2_2 H 0.6290 0.7867 0.7017 0.061 Uiso 1 1 calc R . . C3_2 C 0.6376(5) 0.7057(4) 0.6838(6) 0.047(2) Uani 1 1 d . . . H3_2 H 0.6034 0.6752 0.6662 0.056 Uiso 1 1 calc R . . C4_2 C 0.6901(5) 0.6945(4) 0.7751(6) 0.052(2) Uani 1 1 d . B . H4_2 H 0.7261 0.7239 0.7930 0.062 Uiso 1 1 calc R . . C5_2 C 0.6482(6) 0.6904(5) 0.8386(6) 0.065(3) Uani 1 1 d . . . H5_2 H 0.6199 0.6568 0.8328 0.078 Uiso 1 1 calc R A 1 C6A_2 C 0.7068(17) 0.6966(14) 0.928(2) 0.080(9) Uiso 0.50 1 d P B 1 H6A1_2 H 0.6883 0.6705 0.9604 0.096 Uiso 0.50 1 calc PR B 1 H6A2_2 H 0.7461 0.6774 0.9149 0.096 Uiso 0.50 1 calc PR B 1 O6A_2 O 0.7354(9) 0.7182(7) 0.9755(11) 0.068(4) Uiso 0.50 1 d P B 1 C6B_2 C 0.6913(12) 0.6766(9) 0.9371(14) 0.047(5) Uiso 0.50 1 d P B 2 H6B1_2 H 0.7188 0.6431 0.9444 0.056 Uiso 0.50 1 calc PR B 2 H6B2_2 H 0.6611 0.6773 0.9751 0.056 Uiso 0.50 1 calc PR B 2 O6B_2 O 0.7504(11) 0.7403(9) 0.9465(13) 0.098(6) Uiso 0.50 1 d P B 2 O5_2 O 0.6053(4) 0.7393(3) 0.8355(5) 0.070(2) Uani 1 1 d . B . O4_2 O 0.7267(3) 0.6439(2) 0.7711(4) 0.0508(16) Uani 1 1 d . . . O3_2 O 0.6782(4) 0.7101(3) 0.6214(5) 0.066(2) Uani 1 1 d . . . O2_2 O 0.5431(4) 0.7664(3) 0.5995(5) 0.069(2) Uani 1 1 d . . . C1_3 C 0.8049(5) 0.6427(4) 0.8085(7) 0.055(3) Uani 1 1 d . B . H1_3 H 0.8236 0.6797 0.8236 0.067 Uiso 1 1 calc R . . C2_3 C 0.8341(6) 0.6194(4) 0.7392(7) 0.055(3) Uani 1 1 d . . . H2_3 H 0.8876 0.6203 0.7631 0.065 Uiso 1 1 calc R B . C3_3 C 0.8116(6) 0.5605(4) 0.7187(6) 0.054(3) Uani 1 1 d . B . H3_3 H 0.7583 0.5591 0.6933 0.065 Uiso 1 1 calc R . . C4_3 C 0.8337(5) 0.5296(4) 0.8034(6) 0.045(2) Uani 1 1 d . . . H4_3 H 0.8871 0.5281 0.8276 0.053 Uiso 1 1 calc R B . C5_3 C 0.8038(6) 0.5546(4) 0.8687(6) 0.056(3) Uani 1 1 d . B . H5_3 H 0.7503 0.5538 0.8447 0.067 Uiso 1 1 calc R . . C6_3 C 0.8266(7) 0.5277(5) 0.9579(6) 0.075(4) Uani 1 1 d . . . H6A_3 H 0.8062 0.5478 0.9965 0.090 Uiso 1 1 calc R B . H6B_3 H 0.8067 0.4913 0.9519 0.090 Uiso 1 1 calc R . . O6_3 O 0.9025(5) 0.5252(4) 0.9960(5) 0.094(3) Uani 1 1 d . B . O5_3 O 0.8265(4) 0.6102(3) 0.8827(4) 0.0589(18) Uani 1 1 d . . . O4_3 O 0.8046(3) 0.4751(3) 0.7838(4) 0.0521(17) Uani 1 1 d . B . O3_3 O 0.8427(4) 0.5376(3) 0.6563(4) 0.065(2) Uani 1 1 d . . . O2_3 O 0.8125(4) 0.6521(3) 0.6601(5) 0.068(2) Uani 1 1 d . B . C1_4 C 0.8515(5) 0.4297(4) 0.8085(6) 0.049(2) Uani 1 1 d . . . H1_4 H 0.9022 0.4424 0.8244 0.058 Uiso 1 1 calc R B . C2_4 C 0.8357(6) 0.3929(4) 0.7268(7) 0.057(3) Uani 1 1 d . B . H2_4 H 0.8688 0.3616 0.7425 0.069 Uiso 1 1 calc R . . C3_4 C 0.7609(6) 0.3729(4) 0.7027(5) 0.047(2) Uani 1 1 d . . . H3_4 H 0.7274 0.4038 0.6866 0.057 Uiso 1 1 calc R B . C4_4 C 0.7480(5) 0.3432(4) 0.7797(5) 0.047(2) Uani 1 1 d . B . H4_4 H 0.7761 0.3093 0.7918 0.057 Uiso 1 1 calc R . . C5_4 C 0.7701(5) 0.3796(4) 0.8618(6) 0.055(3) Uani 1 1 d . . . H5_4 H 0.7356 0.4098 0.8529 0.066 Uiso 1 1 calc R B . C6_4 C 0.7729(6) 0.3491(5) 0.9457(6) 0.065(3) Uani 1 1 d . B . H6A_4 H 0.7853 0.3743 0.9947 0.078 Uiso 1 1 calc R . . H6B_4 H 0.7250 0.3342 0.9391 0.078 Uiso 1 1 calc R . . O6_4 O 0.8247(5) 0.3064(3) 0.9648(4) 0.082(2) Uani 1 1 d . . . O5_4 O 0.8433(4) 0.4008(3) 0.8791(4) 0.0544(17) Uani 1 1 d . B . O4_4 O 0.6714(3) 0.3318(3) 0.7545(4) 0.0540(17) Uani 1 1 d . . . O3_4 O 0.7451(4) 0.3364(3) 0.6290(4) 0.0618(19) Uani 1 1 d . B . O2_4 O 0.8501(4) 0.4212(3) 0.6562(4) 0.0602(18) Uani 1 1 d . . . C1_5 C 0.6516(5) 0.2781(5) 0.7697(6) 0.061(3) Uani 1 1 d . B . H1_5 H 0.6956 0.2555 0.7900 0.073 Uiso 1 1 calc R . . C2_5 C 0.6007(6) 0.2560(5) 0.6823(7) 0.065(3) Uani 1 1 d . . . H2_5 H 0.5903 0.2180 0.6919 0.078 Uiso 1 1 calc R B . C3_5 C 0.5292(5) 0.2860(4) 0.6555(5) 0.047(2) Uani 1 1 d . B . H3_5 H 0.5382 0.3238 0.6427 0.056 Uiso 1 1 calc R . . C4_5 C 0.4971(5) 0.2855(5) 0.7291(6) 0.058(3) Uani 1 1 d . . . H4_5 H 0.4854 0.2481 0.7404 0.070 Uiso 1 1 calc R B . C5_5 C 0.5483(5) 0.3089(6) 0.8104(6) 0.074(4) Uani 1 1 d . B . H5_5 H 0.5617 0.3443 0.7925 0.088 Uiso 1 1 calc R C 1 C6A_5 C 0.5155(16) 0.3219(12) 0.8853(19) 0.061(8) Uiso 0.40 1 d PG B 1 O6A_5 O 0.4983(15) 0.2696(11) 0.9118(18) 0.108(8) Uiso 0.40 1 d PG B 1 C6B_5 C 0.5227(15) 0.2953(11) 0.8952(19) 0.094(7) Uiso 0.60 1 d PG B 2 O6B_5 O 0.500(2) 0.2399(12) 0.894(2) 0.098(10) Uiso 0.30 1 d PG B 2 O6C_5 O 0.5712(16) 0.3322(13) 0.9581(19) 0.094(8) Uiso 0.30 1 d P B 2 O5_5 O 0.6150(4) 0.2781(4) 0.8350(4) 0.077(2) Uani 1 1 d . . . O4_5 O 0.4294(3) 0.3180(3) 0.7012(4) 0.0550(17) Uani 1 1 d . B . O3_5 O 0.4786(4) 0.2622(3) 0.5771(4) 0.068(2) Uani 1 1 d . . . O2_5 O 0.6350(4) 0.2566(3) 0.6179(5) 0.0646(19) Uani 1 1 d . B . C1_6 C 0.3650(5) 0.2925(4) 0.7044(6) 0.052(2) Uani 1 1 d . . . H1_6 H 0.3738 0.2534 0.7130 0.063 Uiso 1 1 calc R B . C2_6 C 0.3052(6) 0.3022(4) 0.6155(6) 0.054(3) Uani 1 1 d . B . H2_6 H 0.2602 0.2846 0.6169 0.065 Uiso 1 1 calc R . . C3_6 C 0.2911(6) 0.3633(4) 0.6030(6) 0.054(3) Uani 1 1 d . . . H3_6 H 0.3353 0.3819 0.6007 0.065 Uiso 1 1 calc R B . C4_6 C 0.2693(5) 0.3845(4) 0.6792(6) 0.051(2) Uani 1 1 d . B . H4_6 H 0.2216 0.3698 0.6771 0.061 Uiso 1 1 calc R . . C5_6 C 0.3267(6) 0.3706(5) 0.7665(6) 0.065(3) Uani 1 1 d . . . H5_6 H 0.3717 0.3906 0.7714 0.078 Uiso 1 1 calc R B . C6_6 C 0.3023(8) 0.3840(8) 0.8474(8) 0.101(5) Uani 1 1 d . B . H6A_6 H 0.3418 0.3758 0.9010 0.121 Uiso 1 1 calc R . . H6B_6 H 0.2913 0.4224 0.8475 0.121 Uiso 1 1 calc R . . O6_6 O 0.2415(7) 0.3542(6) 0.8450(7) 0.136(4) Uani 1 1 d . . . O5_6 O 0.3425(4) 0.3134(3) 0.7737(4) 0.065(2) Uani 1 1 d . B . O4_6 O 0.2649(4) 0.4431(3) 0.6682(5) 0.0594(18) Uani 1 1 d . . . O3_6 O 0.2324(4) 0.3724(3) 0.5231(4) 0.0650(19) Uani 1 1 d . B . O2_6 O 0.3263(4) 0.2786(3) 0.5467(4) 0.0649(19) Uani 1 1 d . . . C1_7 C 0.2033(6) 0.4703(5) 0.6717(7) 0.062(3) Uani 1 1 d . B . H1_7 H 0.1661 0.4430 0.6707 0.074 Uiso 1 1 calc R . . C2_7 C 0.1741(6) 0.5046(5) 0.5903(7) 0.061(3) Uani 1 1 d . . . H2_7 H 0.1283 0.5212 0.5915 0.073 Uiso 1 1 calc R B . C3_7 C 0.2275(6) 0.5502(4) 0.5916(6) 0.053(3) Uani 1 1 d . B . H3_7 H 0.2735 0.5341 0.5902 0.064 Uiso 1 1 calc R . . C4_7 C 0.2424(5) 0.5820(4) 0.6761(7) 0.052(2) Uani 1 1 d . . . H4_7 H 0.1979 0.6010 0.6766 0.062 Uiso 1 1 calc R B . C5_7 C 0.2694(7) 0.5450(5) 0.7562(7) 0.075(3) Uani 1 1 d . B . H5_7 H 0.3100 0.5258 0.7453 0.090 Uiso 1 1 calc R D 1 C6A_7 C 0.307(2) 0.5675(15) 0.858(2) 0.113(12) Uiso 0.50 1 d P B 1 H6A1_7 H 0.3292 0.5395 0.9007 0.136 Uiso 0.50 1 calc PR B 1 H6A2_7 H 0.3398 0.5981 0.8632 0.136 Uiso 0.50 1 calc PR B 1 O6A_7 O 0.227(2) 0.5836(15) 0.854(2) 0.165(12) Uiso 0.50 1 d P B 1 C6B_7 C 0.2663(18) 0.5744(10) 0.8417(16) 0.061(6) Uiso 0.50 1 d P B 2 H6B1_7 H 0.3005 0.6044 0.8560 0.073 Uiso 0.50 1 calc PR B 2 H6B2_7 H 0.2794 0.5492 0.8908 0.073 Uiso 0.50 1 calc PR B 2 O6B_7 O 0.1839(14) 0.5964(10) 0.8238(16) 0.115(7) Uiso 0.50 1 d P B 2 O5_7 O 0.2155(4) 0.5014(3) 0.7485(5) 0.072(2) Uani 1 1 d . . . O4_7 O 0.2988(3) 0.6207(3) 0.6794(4) 0.0496(16) Uani 1 1 d . B . O3_7 O 0.1996(4) 0.5848(3) 0.5160(4) 0.069(2) Uani 1 1 d . . . O2_7 O 0.1584(4) 0.4735(3) 0.5119(5) 0.073(2) Uani 1 1 d . B . O_8 O 0.9549(4) 0.3500(3) 1.0791(5) 0.082(2) Uani 1 1 d . . . O_9 O 1.0000 0.4393(5) 1.0000 0.086(3) Uani 1 2 d S . . OA_10 O 0.5857(12) 0.8588(10) 0.5467(16) 0.102(7) Uiso 0.50 1 d P . . OB_10 O 0.5903(9) 0.8473(8) 0.5131(13) 0.077(5) Uiso 0.50 1 d P . . O_11 O 0.1016(6) 0.3967(4) 0.7988(7) 0.117(3) Uani 1 1 d . . . O_12 O 0.0845(10) 0.5092(8) 0.8262(9) 0.197(7) Uani 1 1 d . . . OA_13 O 0.4986(19) 0.9046(16) 0.640(2) 0.184(14) Uiso 0.50 1 d P . . OB_13 O 0.4772(14) 0.8782(12) 0.6568(16) 0.123(8) Uiso 0.50 1 d P . . OA_14 O 0.620(8) 0.066(6) 0.638(8) 0.50(8) Uiso 0.35 1 d P . . OB_14 O 0.5837(10) 0.1544(8) 0.5387(12) 0.138(6) Uiso 0.65 1 d P . . OA_15 O 0.0730(16) 0.6522(13) 0.409(2) 0.156(10) Uiso 0.50 1 d P . . OB_15 O 0.0488(18) 0.6605(14) 0.346(2) 0.168(11) Uiso 0.50 1 d P . . OA_16 O 0.3544(12) 0.2581(10) 0.9375(15) 0.125(7) Uiso 0.50 1 d P . . OB_16 O 0.408(4) 0.191(4) 1.025(5) 0.41(4) Uiso 0.50 1 d P . . OA_17 O 0.6273(17) 0.1667(13) 0.925(2) 0.154(9) Uiso 0.50 1 d P . . OB_17 O 0.667(3) 0.165(2) 0.870(3) 0.258(19) Uiso 0.50 1 d P . . OA_18 O 0.536(4) 0.077(3) 0.710(4) 0.33(3) Uiso 0.50 1 d P . . OB_18 O 0.489(2) 0.0355(17) 0.649(2) 0.187(12) Uiso 0.50 1 d P . . OC_18 O 0.4792(18) 0.0017(15) 0.586(2) 0.179(11) Uiso 0.50 1 d P . . OD_18 O 0.5000 -0.043(2) 0.5000 0.181(16) Uiso 0.50 2 d SP . . O_20 O 1.0000 0.6158(12) 1.0000 0.157(10) Uiso 0.70 2 d SP . . O_21 O 0.520(4) 0.162(4) 0.863(5) 0.34(4) Uiso 0.40 1 d P . . O1_26 O 0.451(3) 0.4732(19) 1.055(4) 0.43(3) Uiso 0.50 1 d PGU . . O2_26 O 0.368(3) 0.486(4) 1.121(4) 0.61(5) Uiso 0.50 1 d PGU . . C2_26 C 0.410(3) 0.507(3) 1.088(4) 0.52(4) Uiso 0.50 1 d PGU . . C3_26 C 0.419(5) 0.565(3) 1.080(6) 0.44(4) Uiso 0.50 1 d PGU . . C4_26 C 0.467(6) 0.5846(16) 1.042(7) 0.36(4) Uiso 0.50 1 d PGU . . C5_26 C 0.560(5) 0.565(2) 0.968(6) 0.29(3) Uiso 0.50 1 d PGU . . C6_26 C 0.598(4) 0.528(3) 0.936(4) 0.27(3) Uiso 0.50 1 d PGU . . C7_26 C 0.586(3) 0.473(3) 0.944(4) 0.28(3) Uiso 0.50 1 d PGU . . C8_26 C 0.537(4) 0.4543(16) 0.984(5) 0.25(3) Uiso 0.50 1 d PGU . . C9_26 C 0.499(3) 0.4928(12) 1.016(3) 0.23(2) Uiso 0.50 1 d PGU . . C10_26 C 0.509(4) 0.5482(13) 1.008(5) 0.28(2) Uiso 0.50 1 d PGU . . O1_27 O 0.5281(12) 0.4587(10) 0.6713(17) 0.46(2) Uiso 1 1 d GU . . O2_27 O 0.4612(14) 0.457(2) 0.7591(18) 0.57(3) Uiso 1 1 d GU . . C2_27 C 0.4878(10) 0.4847(15) 0.7155(13) 0.45(2) Uiso 1 1 d GU . . C3_27 C 0.4807(14) 0.5432(15) 0.7061(17) 0.39(2) Uiso 1 1 d GU . . C4_27 C 0.5128(17) 0.5708(10) 0.655(2) 0.46(3) Uiso 1 1 d GU . . C5_27 C 0.5892(17) 0.5680(13) 0.5563(19) 0.40(2) Uiso 1 1 d GU . . C6_27 C 0.6280(13) 0.5378(18) 0.5141(14) 0.37(2) Uiso 1 1 d GU . . C7_27 C 0.6325(13) 0.4819(18) 0.5241(16) 0.328(19) Uiso 1 1 d GU . . C8_27 C 0.5990(14) 0.4555(13) 0.5765(19) 0.44(2) Uiso 1 1 d GU . . C9_27 C 0.5605(9) 0.4864(9) 0.6194(12) 0.45(2) Uiso 1 1 d GU . . C10_27 C 0.5543(12) 0.5425(9) 0.6099(14) 0.46(2) Uiso 1 1 d GU . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1_1 0.049(6) 0.035(5) 0.062(6) -0.008(5) 0.015(5) -0.004(4) C2_1 0.065(6) 0.038(6) 0.053(6) -0.004(5) 0.010(5) -0.002(5) C3_1 0.047(5) 0.043(6) 0.051(6) -0.006(5) 0.009(4) 0.003(5) C4_1 0.051(6) 0.034(5) 0.047(5) -0.008(4) 0.012(4) 0.012(4) C5_1 0.049(6) 0.046(6) 0.060(6) -0.006(5) 0.023(5) -0.010(5) C6_1 0.058(6) 0.091(9) 0.039(5) -0.005(6) 0.012(5) -0.003(6) O6_1 0.087(5) 0.077(6) 0.081(5) -0.036(5) 0.028(4) -0.004(5) O5_1 0.061(4) 0.059(4) 0.054(4) -0.015(4) 0.020(3) -0.008(4) O4_1 0.047(4) 0.039(4) 0.062(4) -0.004(3) 0.018(3) 0.002(3) O3_1 0.075(5) 0.075(5) 0.053(4) 0.006(4) 0.016(4) -0.011(4) O2_1 0.058(4) 0.060(4) 0.051(4) -0.008(3) -0.006(3) 0.003(4) C1_2 0.034(5) 0.051(6) 0.074(7) -0.017(5) -0.002(5) 0.002(5) C2_2 0.047(5) 0.034(5) 0.068(7) -0.004(5) 0.014(5) -0.002(4) C3_2 0.044(5) 0.050(6) 0.046(5) 0.012(5) 0.013(4) -0.004(5) C4_2 0.053(6) 0.039(6) 0.059(6) -0.011(5) 0.011(5) 0.000(5) C5_2 0.076(7) 0.060(7) 0.052(6) -0.008(5) 0.013(6) 0.025(6) O5_2 0.050(4) 0.072(5) 0.075(5) -0.032(4) 0.003(4) 0.017(4) O4_2 0.053(4) 0.039(4) 0.055(4) -0.013(3) 0.009(3) -0.001(3) O3_2 0.052(4) 0.079(5) 0.070(5) 0.010(4) 0.025(3) -0.004(4) O2_2 0.055(4) 0.064(5) 0.076(5) 0.022(4) 0.006(4) -0.002(4) C1_3 0.043(6) 0.052(6) 0.065(7) -0.011(6) 0.008(5) -0.002(5) C2_3 0.053(6) 0.041(6) 0.071(7) 0.005(5) 0.023(5) 0.003(5) C3_3 0.051(6) 0.059(7) 0.050(6) -0.003(5) 0.013(5) 0.006(5) C4_3 0.045(5) 0.046(6) 0.042(5) 0.002(4) 0.012(4) 0.012(5) C5_3 0.066(7) 0.048(6) 0.053(6) -0.008(5) 0.017(5) 0.016(5) C6_3 0.105(10) 0.076(8) 0.041(6) 0.002(5) 0.018(6) 0.024(7) O6_3 0.096(7) 0.102(7) 0.074(5) 0.001(5) 0.010(5) 0.036(6) O5_3 0.067(4) 0.055(5) 0.053(4) -0.003(3) 0.017(4) 0.009(4) O4_3 0.047(4) 0.057(4) 0.047(4) -0.007(3) 0.007(3) 0.006(3) O3_3 0.096(6) 0.058(4) 0.060(4) 0.002(4) 0.050(4) 0.020(4) O2_3 0.075(5) 0.053(4) 0.081(5) 0.010(4) 0.034(4) 0.003(4) C1_4 0.055(6) 0.048(6) 0.040(5) 0.004(5) 0.010(4) 0.009(5) C2_4 0.071(7) 0.049(6) 0.058(6) 0.008(5) 0.029(5) 0.018(6) C3_4 0.067(6) 0.045(5) 0.031(5) 0.003(4) 0.018(4) 0.011(5) C4_4 0.048(6) 0.054(6) 0.042(5) 0.015(5) 0.017(4) 0.014(5) C5_4 0.057(6) 0.064(7) 0.038(5) -0.002(5) 0.004(4) 0.009(5) C6_4 0.073(7) 0.088(9) 0.034(5) 0.000(6) 0.018(5) -0.019(7) O6_4 0.107(6) 0.078(6) 0.053(4) 0.023(4) 0.013(4) -0.008(5) O5_4 0.056(4) 0.067(5) 0.035(3) 0.013(3) 0.008(3) 0.006(4) O4_4 0.044(4) 0.059(4) 0.052(4) 0.007(3) 0.005(3) 0.001(3) O3_4 0.098(5) 0.049(4) 0.046(4) -0.008(3) 0.033(4) -0.002(4) O2_4 0.084(5) 0.057(4) 0.051(4) 0.004(3) 0.037(4) 0.013(4) C1_5 0.045(6) 0.083(9) 0.049(6) 0.001(6) 0.007(5) 0.004(6) C2_5 0.054(6) 0.065(7) 0.077(7) 0.007(6) 0.021(6) 0.000(6) C3_5 0.045(5) 0.056(6) 0.036(5) 0.006(4) 0.006(4) -0.001(5) C4_5 0.049(6) 0.079(8) 0.057(6) 0.009(6) 0.029(5) -0.008(6) C5_5 0.038(5) 0.145(12) 0.038(5) -0.004(7) 0.011(4) 0.011(7) O5_5 0.081(5) 0.105(6) 0.044(4) 0.010(4) 0.017(4) -0.013(5) O4_5 0.052(4) 0.058(4) 0.055(4) 0.005(3) 0.018(3) -0.006(4) O3_5 0.060(4) 0.090(6) 0.050(4) -0.018(4) 0.012(3) -0.002(4) O2_5 0.055(4) 0.079(5) 0.062(4) -0.015(4) 0.021(3) 0.004(4) C1_6 0.050(6) 0.056(6) 0.062(6) 0.009(5) 0.032(5) -0.004(5) C2_6 0.059(6) 0.064(7) 0.042(5) 0.007(5) 0.020(5) -0.018(5) C3_6 0.063(6) 0.059(7) 0.042(5) -0.004(5) 0.018(5) -0.011(5) C4_6 0.056(6) 0.053(6) 0.042(5) 0.010(5) 0.014(5) -0.010(5) C5_6 0.078(7) 0.073(8) 0.047(6) 0.000(6) 0.025(6) -0.002(6) C6_6 0.097(10) 0.163(15) 0.053(7) 0.007(9) 0.037(7) 0.035(11) O6_6 0.149(9) 0.190(13) 0.103(7) 0.036(8) 0.088(7) 0.030(10) O5_6 0.074(5) 0.084(6) 0.043(4) 0.009(4) 0.030(3) 0.008(4) O4_6 0.053(4) 0.063(5) 0.071(5) -0.010(4) 0.033(4) -0.011(4) O3_6 0.068(4) 0.077(5) 0.045(4) -0.002(4) 0.011(3) 0.011(4) O2_6 0.065(4) 0.070(5) 0.059(4) -0.013(4) 0.020(3) -0.005(4) C1_7 0.068(7) 0.063(7) 0.062(7) -0.002(6) 0.031(6) -0.022(6) C2_7 0.051(6) 0.063(7) 0.068(7) -0.012(6) 0.018(5) -0.014(6) C3_7 0.057(6) 0.053(6) 0.051(6) 0.001(5) 0.019(5) 0.005(5) C4_7 0.051(6) 0.053(6) 0.064(6) -0.008(5) 0.037(5) -0.008(5) C5_7 0.107(9) 0.073(8) 0.065(7) -0.013(6) 0.055(7) -0.027(7) O5_7 0.097(6) 0.068(5) 0.072(5) -0.008(4) 0.056(4) -0.023(5) O4_7 0.047(4) 0.050(4) 0.053(4) -0.005(3) 0.017(3) 0.000(3) O3_7 0.087(5) 0.059(5) 0.054(4) 0.012(4) 0.013(4) -0.001(4) O2_7 0.079(5) 0.061(5) 0.072(5) -0.018(4) 0.014(4) -0.014(4) O_8 0.079(5) 0.074(5) 0.089(5) 0.007(5) 0.021(4) 0.002(5) O_9 0.064(7) 0.089(9) 0.093(8) 0.000 0.010(6) 0.000 O_11 0.112(7) 0.111(8) 0.135(9) 0.004(7) 0.050(7) 0.001(7) O_12 0.248(18) 0.217(17) 0.135(10) -0.039(12) 0.077(12) -0.002(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1_1 O5_1 1.409(11) . ? C1_1 O4_7 1.440(11) . ? C1_1 C2_1 1.528(14) . ? C2_1 O2_1 1.462(11) . ? C2_1 C3_1 1.464(13) . ? C3_1 O3_1 1.473(12) . ? C3_1 C4_1 1.495(12) . ? C4_1 O4_1 1.455(10) . ? C4_1 C5_1 1.505(13) . ? C5_1 O5_1 1.479(11) . ? C5_1 C6_1 1.546(14) . ? C6_1 O6_1 1.410(14) . ? O4_1 C1_2 1.407(11) . ? C1_2 O5_2 1.405(12) . ? C1_2 C2_2 1.506(14) . ? C2_2 O2_2 1.437(11) . ? C2_2 C3_2 1.487(13) . ? C3_2 O3_2 1.461(11) . ? C3_2 C4_2 1.516(13) . ? C4_2 O4_2 1.447(11) . ? C4_2 C5_2 1.495(14) . ? C5_2 O5_2 1.455(12) . ? C5_2 C6A_2 1.52(3) . ? C5_2 C6B_2 1.57(2) . ? C6A_2 O6A_2 0.95(3) . ? C6B_2 O6B_2 1.92(3) . ? O4_2 C1_3 1.436(11) . ? C1_3 O5_3 1.384(12) . ? C1_3 C2_3 1.513(14) . ? C2_3 O2_3 1.449(12) . ? C2_3 C3_3 1.519(14) . ? C3_3 O3_3 1.438(11) . ? C3_3 C4_3 1.495(13) . ? C4_3 O4_3 1.450(12) . ? C4_3 C5_3 1.485(13) . ? C5_3 O5_3 1.435(12) . ? C5_3 C6_3 1.508(14) . ? C6_3 O6_3 1.398(15) . ? O4_3 C1_4 1.414(11) . ? C1_4 O5_4 1.391(11) . ? C1_4 C2_4 1.542(14) . ? C2_4 O2_4 1.432(12) . ? C2_4 C3_4 1.457(14) . ? C3_4 O3_4 1.438(10) . ? C3_4 C4_4 1.524(12) . ? C4_4 O4_4 1.432(11) . ? C4_4 C5_4 1.536(13) . ? C5_4 O5_4 1.449(12) . ? C5_4 C6_4 1.529(14) . ? C6_4 O6_4 1.415(14) . ? O4_4 C1_5 1.421(14) . ? C1_5 O5_5 1.441(12) . ? C1_5 C2_5 1.531(15) . ? C2_5 O2_5 1.396(12) . ? C2_5 C3_5 1.503(14) . ? C3_5 O3_5 1.448(10) . ? C3_5 C4_5 1.502(12) . ? C4_5 O4_5 1.474(12) . ? C4_5 C5_5 1.478(14) . ? C5_5 O5_5 1.437(13) . ? C5_5 C6A_5 1.56(3) . ? C5_5 C6B_5 1.62(3) . ? C6A_5 O6A_5 1.4296 . ? C6B_5 O6B_5 1.4305 . ? C6B_5 O6C_5 1.45(4) . ? O4_5 C1_6 1.410(11) . ? C1_6 O5_6 1.416(11) . ? C1_6 C2_6 1.539(13) . ? C2_6 O2_6 1.419(11) . ? C2_6 C3_6 1.531(15) . ? C3_6 O3_6 1.429(12) . ? C3_6 C4_6 1.510(13) . ? C4_6 O4_6 1.454(12) . ? C4_6 C5_6 1.521(14) . ? C5_6 O5_6 1.439(14) . ? C5_6 C6_6 1.553(15) . ? C6_6 O6_6 1.376(19) . ? O4_6 C1_7 1.383(13) . ? C1_7 O5_7 1.405(12) . ? C1_7 C2_7 1.505(15) . ? C2_7 O2_7 1.421(12) . ? C2_7 C3_7 1.522(14) . ? C3_7 O3_7 1.438(11) . ? C3_7 C4_7 1.512(14) . ? C4_7 O4_7 1.436(11) . ? C4_7 C5_7 1.525(16) . ? C5_7 O5_7 1.475(13) . ? C5_7 C6B_7 1.57(3) . ? C5_7 C6A_7 1.66(4) . ? C6A_7 O6A_7 1.57(5) . ? C6B_7 O6B_7 1.62(4) . ? OA_10 OB_10 0.64(3) . ? OA_13 OB_13 0.86(4) . ? OA_15 OB_15 0.99(3) . ? OB_16 OA_17 1.34(8) 2_657 ? OA_17 OB_16 1.34(8) 2_657 ? OA_17 OB_17 1.35(4) . ? OA_18 OB_18 1.51(7) . ? OB_18 OC_18 1.27(4) . ? O1_26 C7_26 0.71(11) 2_657 ? O1_26 C8_26 0.87(10) 2_657 ? O1_26 C2_26 1.3682 . ? O1_26 C9_26 1.3725 . ? O1_26 C6_26 1.67(7) 2_657 ? O1_26 C9_26 1.79(10) 2_657 ? O2_26 C2_26 1.2051 . ? O2_26 C7_26 1.60(11) 2_657 ? C2_26 C7_26 1.01(6) 2_657 ? C2_26 C6_26 0.63(7) 2_657 ? C2_26 C3_26 1.4499 . ? C3_26 C6_26 0.98(5) 2_657 ? C3_26 C5_26 0.98(15) 2_657 ? C3_26 C4_26 1.3568 . ? C3_26 C7_26 2.31(2) 2_657 ? C4_26 C5_26 0.68(13) 2_657 ? C4_26 C10_26 1.4255 . ? C4_26 C10_26 1.37(10) 2_657 ? C4_26 C6_26 1.99(9) 2_657 ? C5_26 C4_26 0.68(15) 2_657 ? C5_26 C3_26 0.98(15) 2_657 ? C5_26 C10_26 1.55(13) 2_657 ? C5_26 C6_26 1.3770 . ? C5_26 C10_26 1.3990 . ? C6_26 C3_26 0.98(7) 2_657 ? C6_26 C2_26 0.63(7) 2_657 ? C6_26 C7_26 1.3867 . ? C6_26 C4_26 1.99(12) 2_657 ? C6_26 O1_26 1.67(10) 2_657 ? C7_26 O1_26 0.71(11) 2_657 ? C7_26 C2_26 1.01(6) 2_657 ? C7_26 C8_26 1.3775 . ? C7_26 O2_26 1.60(10) 2_657 ? C7_26 C9_26 2.01(10) 2_657 ? C7_26 C3_26 2.31(3) 2_657 ? C8_26 O1_26 0.87(11) 2_657 ? C8_26 C9_26 1.18(6) 2_657 ? C8_26 C9_26 1.3965 . ? C8_26 C8_26 1.67(12) 2_657 ? C9_26 C9_26 0.52(10) 2_657 ? C9_26 C8_26 1.18(7) 2_657 ? C9_26 C10_26 1.3896 . ? C9_26 C10_26 1.41(4) 2_657 ? C9_26 O1_26 1.79(10) 2_657 ? C9_26 C7_26 2.01(11) 2_657 ? C10_26 C10_26 0.36(16) 2_657 ? C10_26 C5_26 1.55(15) 2_657 ? C10_26 C9_26 1.41(3) 2_657 ? C10_26 C4_26 1.37(13) 2_657 ? O1_27 C2_27 1.3694 . ? O1_27 C9_27 1.3729 . ? O2_27 C2_27 1.2056 . ? C2_27 C3_27 1.4496 . ? C3_27 C4_27 1.3582 . ? C4_27 C10_27 1.4232 . ? C5_27 C6_27 1.3796 . ? C5_27 C10_27 1.4003 . ? C6_27 C7_27 1.3865 . ? C7_27 C8_27 1.3789 . ? C8_27 C9_27 1.3939 . ? C9_27 C10_27 1.3914 . ? 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 O5_1 C1_1 O4_7 110.2(8) . . ? O5_1 C1_1 C2_1 109.0(7) . . ? O4_7 C1_1 C2_1 107.4(8) . . ? O2_1 C2_1 C3_1 111.6(8) . . ? O2_1 C2_1 C1_1 108.9(8) . . ? C3_1 C2_1 C1_1 110.3(8) . . ? C2_1 C3_1 O3_1 110.8(8) . . ? C2_1 C3_1 C4_1 110.2(8) . . ? O3_1 C3_1 C4_1 108.7(8) . . ? O4_1 C4_1 C3_1 109.4(7) . . ? O4_1 C4_1 C5_1 108.0(7) . . ? C3_1 C4_1 C5_1 110.9(8) . . ? O5_1 C5_1 C4_1 110.2(8) . . ? O5_1 C5_1 C6_1 104.0(7) . . ? C4_1 C5_1 C6_1 114.0(8) . . ? O6_1 C6_1 C5_1 112.8(9) . . ? C1_1 O5_1 C5_1 114.2(7) . . ? C1_2 O4_1 C4_1 119.3(7) . . ? O4_1 C1_2 O5_2 111.2(9) . . ? O4_1 C1_2 C2_2 109.9(8) . . ? O5_2 C1_2 C2_2 111.1(8) . . ? O2_2 C2_2 C3_2 111.1(8) . . ? O2_2 C2_2 C1_2 109.5(8) . . ? C3_2 C2_2 C1_2 108.9(8) . . ? O3_2 C3_2 C2_2 111.3(7) . . ? O3_2 C3_2 C4_2 109.7(7) . . ? C2_2 C3_2 C4_2 109.9(8) . . ? O4_2 C4_2 C5_2 110.5(8) . . ? O4_2 C4_2 C3_2 107.3(7) . . ? C5_2 C4_2 C3_2 109.3(8) . . ? O5_2 C5_2 C4_2 110.4(9) . . ? O5_2 C5_2 C6A_2 101.2(14) . . ? C4_2 C5_2 C6A_2 103.4(15) . . ? O5_2 C5_2 C6B_2 109.0(10) . . ? C4_2 C5_2 C6B_2 118.3(12) . . ? C6A_2 C5_2 C6B_2 23.1(13) . . ? O6A_2 C6A_2 C5_2 152(3) . . ? C5_2 C6B_2 O6B_2 90.7(14) . . ? C1_2 O5_2 C5_2 112.6(7) . . ? C1_3 O4_2 C4_2 117.5(7) . . ? O5_3 C1_3 O4_2 110.9(8) . . ? O5_3 C1_3 C2_3 109.4(8) . . ? O4_2 C1_3 C2_3 106.9(8) . . ? O2_3 C2_3 C1_3 111.2(8) . . ? O2_3 C2_3 C3_3 111.2(9) . . ? C1_3 C2_3 C3_3 112.0(9) . . ? O3_3 C3_3 C4_3 111.9(8) . . ? O3_3 C3_3 C2_3 111.8(9) . . ? C4_3 C3_3 C2_3 108.1(8) . . ? O4_3 C4_3 C5_3 109.0(8) . . ? O4_3 C4_3 C3_3 107.3(7) . . ? C5_3 C4_3 C3_3 111.6(8) . . ? O5_3 C5_3 C4_3 109.7(8) . . ? O5_3 C5_3 C6_3 106.8(9) . . ? C4_3 C5_3 C6_3 115.3(8) . . ? O6_3 C6_3 C5_3 112.3(10) . . ? C1_3 O5_3 C5_3 115.2(7) . . ? C1_4 O4_3 C4_3 120.2(7) . . ? O5_4 C1_4 O4_3 113.7(7) . . ? O5_4 C1_4 C2_4 110.4(8) . . ? O4_3 C1_4 C2_4 107.1(7) . . ? O2_4 C2_4 C3_4 112.5(8) . . ? O2_4 C2_4 C1_4 110.4(8) . . ? C3_4 C2_4 C1_4 109.5(8) . . ? O3_4 C3_4 C2_4 111.2(8) . . ? O3_4 C3_4 C4_4 108.7(8) . . ? C2_4 C3_4 C4_4 110.7(8) . . ? O4_4 C4_4 C3_4 106.7(7) . . ? O4_4 C4_4 C5_4 109.5(7) . . ? C3_4 C4_4 C5_4 110.0(8) . . ? O5_4 C5_4 C6_4 104.6(7) . . ? O5_4 C5_4 C4_4 111.2(8) . . ? C6_4 C5_4 C4_4 112.9(9) . . ? O6_4 C6_4 C5_4 112.2(8) . . ? C1_4 O5_4 C5_4 112.8(7) . . ? C1_5 O4_4 C4_4 116.4(7) . . ? O4_4 C1_5 O5_5 110.3(9) . . ? O4_4 C1_5 C2_5 107.6(8) . . ? O5_5 C1_5 C2_5 110.3(8) . . ? O2_5 C2_5 C3_5 113.3(8) . . ? O2_5 C2_5 C1_5 110.9(8) . . ? C3_5 C2_5 C1_5 110.3(9) . . ? O3_5 C3_5 C4_5 110.2(8) . . ? O3_5 C3_5 C2_5 110.5(8) . . ? C4_5 C3_5 C2_5 110.2(8) . . ? O4_5 C4_5 C5_5 109.5(9) . . ? O4_5 C4_5 C3_5 107.8(7) . . ? C5_5 C4_5 C3_5 111.2(8) . . ? O5_5 C5_5 C4_5 108.9(10) . . ? O5_5 C5_5 C6A_5 116.6(13) . . ? C4_5 C5_5 C6A_5 115.9(13) . . ? O5_5 C5_5 C6B_5 98.6(12) . . ? C4_5 C5_5 C6B_5 111.2(12) . . ? C6A_5 C5_5 C6B_5 24.4(11) . . ? O6A_5 C6A_5 C5_5 104(2) . . ? O6B_5 C6B_5 O6C_5 137(3) . . ? O6B_5 C6B_5 C5_5 111(2) . . ? O6C_5 C6B_5 C5_5 99(2) . . ? C5_5 O5_5 C1_5 114.0(7) . . ? C1_6 O4_5 C4_5 117.0(7) . . ? O4_5 C1_6 O5_6 111.4(8) . . ? O4_5 C1_6 C2_6 107.7(7) . . ? O5_6 C1_6 C2_6 110.0(8) . . ? O2_6 C2_6 C1_6 109.8(8) . . ? O2_6 C2_6 C3_6 112.7(8) . . ? C1_6 C2_6 C3_6 108.9(8) . . ? O3_6 C3_6 C4_6 109.0(8) . . ? O3_6 C3_6 C2_6 109.1(8) . . ? C4_6 C3_6 C2_6 108.6(8) . . ? O4_6 C4_6 C3_6 105.4(8) . . ? O4_6 C4_6 C5_6 109.4(8) . . ? C3_6 C4_6 C5_6 110.9(8) . . ? O5_6 C5_6 C4_6 111.6(9) . . ? O5_6 C5_6 C6_6 104.7(10) . . ? C4_6 C5_6 C6_6 113.2(10) . . ? O6_6 C6_6 C5_6 110.5(13) . . ? C1_6 O5_6 C5_6 113.9(8) . . ? C1_7 O4_6 C4_6 119.5(8) . . ? O4_6 C1_7 O5_7 113.3(9) . . ? O4_6 C1_7 C2_7 108.9(8) . . ? O5_7 C1_7 C2_7 111.4(9) . . ? O2_7 C2_7 C1_7 112.3(9) . . ? O2_7 C2_7 C3_7 111.1(8) . . ? C1_7 C2_7 C3_7 109.9(8) . . ? O3_7 C3_7 C4_7 111.2(8) . . ? O3_7 C3_7 C2_7 111.0(8) . . ? C4_7 C3_7 C2_7 109.1(8) . . ? O4_7 C4_7 C3_7 107.4(7) . . ? O4_7 C4_7 C5_7 108.3(8) . . ? C3_7 C4_7 C5_7 111.2(9) . . ? O5_7 C5_7 C4_7 108.9(9) . . ? O5_7 C5_7 C6B_7 100.7(12) . . ? C4_7 C5_7 C6B_7 111.3(13) . . ? O5_7 C5_7 C6A_7 113.7(15) . . ? C4_7 C5_7 C6A_7 123.7(16) . . ? C6B_7 C5_7 C6A_7 27.3(13) . . ? O6A_7 C6A_7 C5_7 86(2) . . ? C5_7 C6B_7 O6B_7 108.2(17) . . ? C1_7 O5_7 C5_7 112.8(7) . . ? C4_7 O4_7 C1_1 118.2(7) . . ? OB_16 OA_17 OB_17 156(5) 2_657 . ? OC_18 OB_18 OA_18 150(4) . . ? C7_26 O1_26 C8_26 121(10) 2_657 2_657 ? C7_26 O1_26 C2_26 46(5) 2_657 . ? C8_26 O1_26 C2_26 158(10) 2_657 . ? C7_26 O1_26 C9_26 148(8) 2_657 . ? C8_26 O1_26 C9_26 58(5) 2_657 . ? C2_26 O1_26 C9_26 121.8 . . ? C7_26 O1_26 C6_26 55(4) 2_657 2_657 ? C8_26 O1_26 C6_26 141(10) 2_657 2_657 ? C2_26 O1_26 C6_26 21(4) . 2_657 ? C9_26 O1_26 C6_26 104(3) . 2_657 ? C7_26 O1_26 C9_26 140(10) 2_657 2_657 ? C8_26 O1_26 C9_26 50(5) 2_657 2_657 ? C2_26 O1_26 C9_26 125.7(11) . 2_657 ? C9_26 O1_26 C9_26 12(3) . 2_657 ? C6_26 O1_26 C9_26 106(3) 2_657 2_657 ? C2_26 O2_26 C7_26 39.0(15) . 2_657 ? C7_26 C2_26 C6_26 114(10) 2_657 2_657 ? C7_26 C2_26 O2_26 92(5) 2_657 . ? C6_26 C2_26 O2_26 125(10) 2_657 . ? C7_26 C2_26 O1_26 30(7) 2_657 . ? C6_26 C2_26 O1_26 107(10) 2_657 . ? O2_26 C2_26 O1_26 117.1 . . ? C7_26 C2_26 C3_26 139(5) 2_657 . ? C6_26 C2_26 C3_26 33(10) 2_657 . ? O2_26 C2_26 C3_26 125.5 . . ? O1_26 C2_26 C3_26 117.4 . . ? C6_26 C3_26 C5_26 89(8) 2_657 2_657 ? C6_26 C3_26 C4_26 115(7) 2_657 . ? C5_26 C3_26 C4_26 29(8) 2_657 . ? C6_26 C3_26 C2_26 20(7) 2_657 . ? C5_26 C3_26 C2_26 99.8(7) 2_657 . ? C4_26 C3_26 C2_26 121.0 . . ? C6_26 C3_26 C7_26 16(6) 2_657 2_657 ? C5_26 C3_26 C7_26 83(3) 2_657 2_657 ? C4_26 C3_26 C7_26 106(3) . 2_657 ? C2_26 C3_26 C7_26 17(3) . 2_657 ? C5_26 C4_26 C3_26 44(10) 2_657 . ? C5_26 C4_26 C10_26 88(10) 2_657 . ? C3_26 C4_26 C10_26 120.2 . . ? C5_26 C4_26 C10_26 78(8) 2_657 2_657 ? C3_26 C4_26 C10_26 116(4) . 2_657 ? C10_26 C4_26 C10_26 15(7) . 2_657 ? C5_26 C4_26 C6_26 22(10) 2_657 2_657 ? C3_26 C4_26 C6_26 27(3) . 2_657 ? C10_26 C4_26 C6_26 95(2) . 2_657 ? C10_26 C4_26 C6_26 90(3) 2_657 2_657 ? C4_26 C5_26 C3_26 108(10) 2_657 2_657 ? C4_26 C5_26 C10_26 66(10) 2_657 2_657 ? C3_26 C5_26 C10_26 143(10) 2_657 2_657 ? C4_26 C5_26 C6_26 148(10) 2_657 . ? C3_26 C5_26 C6_26 46(4) 2_657 . ? C10_26 C5_26 C6_26 120.8(16) 2_657 . ? C4_26 C5_26 C10_26 74(10) 2_657 . ? C3_26 C5_26 C10_26 153(9) 2_657 . ? C10_26 C5_26 C10_26 13(6) 2_657 . ? C6_26 C5_26 C10_26 120.4 . . ? C3_26 C6_26 C2_26 127(10) 2_657 2_657 ? C3_26 C6_26 C5_26 45(9) 2_657 . ? C2_26 C6_26 C5_26 137(10) 2_657 . ? C3_26 C6_26 C7_26 153(10) 2_657 . ? C2_26 C6_26 C7_26 42(8) 2_657 . ? C5_26 C6_26 C7_26 120.11(6) . . ? C3_26 C6_26 C4_26 38(5) 2_657 2_657 ? C2_26 C6_26 C4_26 131(10) 2_657 2_657 ? C5_26 C6_26 C4_26 11(7) . 2_657 ? C7_26 C6_26 C4_26 123(4) . 2_657 ? C3_26 C6_26 O1_26 129(10) 2_657 2_657 ? C2_26 C6_26 O1_26 52(6) 2_657 2_657 ? C5_26 C6_26 O1_26 97(3) . 2_657 ? C7_26 C6_26 O1_26 25(3) . 2_657 ? C4_26 C6_26 O1_26 99(6) 2_657 2_657 ? O1_26 C7_26 C2_26 104(10) 2_657 2_657 ? O1_26 C7_26 C8_26 33(9) 2_657 . ? C2_26 C7_26 C8_26 134(6) 2_657 . ? O1_26 C7_26 C6_26 100(7) 2_657 . ? C2_26 C7_26 C6_26 24(5) 2_657 . ? C8_26 C7_26 C6_26 121.1 . . ? O1_26 C7_26 O2_26 140(10) 2_657 2_657 ? C2_26 C7_26 O2_26 49(5) 2_657 2_657 ? C8_26 C7_26 O2_26 167(4) . 2_657 ? C6_26 C7_26 O2_26 66.3(9) . 2_657 ? O1_26 C7_26 C9_26 21(6) 2_657 2_657 ? C2_26 C7_26 C9_26 99(5) 2_657 2_657 ? C8_26 C7_26 C9_26 34.6(11) . 2_657 ? C6_26 C7_26 C9_26 87.7(8) . 2_657 ? O2_26 C7_26 C9_26 147(4) 2_657 2_657 ? O1_26 C7_26 C3_26 90(9) 2_657 2_657 ? C2_26 C7_26 C3_26 25(3) 2_657 2_657 ? C8_26 C7_26 C3_26 114(4) . 2_657 ? C6_26 C7_26 C3_26 11(5) . 2_657 ? O2_26 C7_26 C3_26 72(3) 2_657 2_657 ? C9_26 C7_26 C3_26 79(3) 2_657 2_657 ? O1_26 C8_26 C9_26 83(5) 2_657 2_657 ? O1_26 C8_26 C7_26 26(8) 2_657 . ? C9_26 C8_26 C7_26 104(4) 2_657 . ? O1_26 C8_26 C9_26 102(5) 2_657 . ? C9_26 C8_26 C9_26 21(5) 2_657 . ? C7_26 C8_26 C9_26 118.2 . . ? O1_26 C8_26 C8_26 133(10) 2_657 2_657 ? C9_26 C8_26 C8_26 55(4) 2_657 2_657 ? C7_26 C8_26 C8_26 158(2) . 2_657 ? C9_26 C8_26 C8_26 43.9(11) . 2_657 ? C9_26 C9_26 C8_26 104(10) 2_657 2_657 ? C9_26 C9_26 O1_26 136(10) 2_657 . ? C8_26 C9_26 O1_26 39(5) 2_657 . ? C9_26 C9_26 C10_26 81.7(15) 2_657 . ? C8_26 C9_26 C10_26 153(5) 2_657 . ? O1_26 C9_26 C10_26 121.5 . . ? C9_26 C9_26 C8_26 55(7) 2_657 . ? C8_26 C9_26 C8_26 81(5) 2_657 . ? O1_26 C9_26 C8_26 116.6 . . ? C10_26 C9_26 C8_26 121.9 . . ? C9_26 C9_26 C10_26 77(5) 2_657 2_657 ? C8_26 C9_26 C10_26 140(9) 2_657 2_657 ? O1_26 C9_26 C10_26 116(5) . 2_657 ? C10_26 C9_26 C10_26 15(7) . 2_657 ? C8_26 C9_26 C10_26 125(5) . 2_657 ? C9_26 C9_26 O1_26 32(8) 2_657 2_657 ? C8_26 C9_26 O1_26 103(4) 2_657 2_657 ? O1_26 C9_26 O1_26 142(3) . 2_657 ? C10_26 C9_26 O1_26 95(3) . 2_657 ? C8_26 C9_26 O1_26 28(3) . 2_657 ? C10_26 C9_26 O1_26 97(5) 2_657 2_657 ? C9_26 C9_26 C7_26 130(10) 2_657 2_657 ? C8_26 C9_26 C7_26 42(4) 2_657 2_657 ? O1_26 C9_26 C7_26 11(3) . 2_657 ? C10_26 C9_26 C7_26 115.1(8) . 2_657 ? C8_26 C9_26 C7_26 122.1(9) . 2_657 ? C10_26 C9_26 C7_26 107(6) 2_657 2_657 ? O1_26 C9_26 C7_26 144(4) 2_657 2_657 ? C10_26 C10_26 C5_26 58(10) 2_657 2_657 ? C10_26 C10_26 C9_26 86(4) 2_657 . ? C5_26 C10_26 C9_26 95.0(15) 2_657 . ? C10_26 C10_26 C5_26 109(10) 2_657 . ? C5_26 C10_26 C5_26 145(3) 2_657 . ? C9_26 C10_26 C5_26 118.3 . . ? C10_26 C10_26 C4_26 75(10) 2_657 . ? C5_26 C10_26 C4_26 26(3) 2_657 . ? C9_26 C10_26 C4_26 118.03(6) . . ? C5_26 C10_26 C4_26 123.7 . . ? C10_26 C10_26 C9_26 79(5) 2_657 2_657 ? C5_26 C10_26 C9_26 108(6) 2_657 2_657 ? C9_26 C10_26 C9_26 21(4) . 2_657 ? C5_26 C10_26 C9_26 101(4) . 2_657 ? C4_26 C10_26 C9_26 133(4) . 2_657 ? C10_26 C10_26 C4_26 91(10) 2_657 2_657 ? C5_26 C10_26 C4_26 116(7) 2_657 2_657 ? C9_26 C10_26 C4_26 141(5) . 2_657 ? C5_26 C10_26 C4_26 28(7) . 2_657 ? C4_26 C10_26 C4_26 99(5) . 2_657 ? C9_26 C10_26 C4_26 120(8) 2_657 2_657 ? C2_27 O1_27 C9_27 121.8 . . ? O2_27 C2_27 O1_27 117.1 . . ? O2_27 C2_27 C3_27 125.5 . . ? O1_27 C2_27 C3_27 117.4 . . ? C4_27 C3_27 C2_27 120.9 . . ? C3_27 C4_27 C10_27 120.2 . . ? C6_27 C5_27 C10_27 120.4 . . ? C5_27 C6_27 C7_27 120.2 . . ? C8_27 C7_27 C6_27 121.1 . . ? C7_27 C8_27 C9_27 118.2 . . ? O1_27 C9_27 C10_27 121.4 . . ? O1_27 C9_27 C8_27 116.6 . . ? C10_27 C9_27 C8_27 122.0 . . ? C9_27 C10_27 C5_27 118.1 . . ? C9_27 C10_27 C4_27 118.2 . . ? C5_27 C10_27 C4_27 123.7 . . ? 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 O5_1 C1_1 C2_1 O2_1 -178.0(7) . . . . ? O4_7 C1_1 C2_1 O2_1 62.6(9) . . . . ? O5_1 C1_1 C2_1 C3_1 59.1(10) . . . . ? O4_7 C1_1 C2_1 C3_1 -60.2(10) . . . . ? O2_1 C2_1 C3_1 O3_1 59.8(10) . . . . ? C1_1 C2_1 C3_1 O3_1 -178.9(7) . . . . ? O2_1 C2_1 C3_1 C4_1 -179.8(8) . . . . ? C1_1 C2_1 C3_1 C4_1 -58.5(10) . . . . ? C2_1 C3_1 C4_1 O4_1 175.0(8) . . . . ? O3_1 C3_1 C4_1 O4_1 -63.4(9) . . . . ? C2_1 C3_1 C4_1 C5_1 55.9(10) . . . . ? O3_1 C3_1 C4_1 C5_1 177.5(7) . . . . ? O4_1 C4_1 C5_1 O5_1 -172.1(7) . . . . ? C3_1 C4_1 C5_1 O5_1 -52.2(10) . . . . ? O4_1 C4_1 C5_1 C6_1 71.4(10) . . . . ? C3_1 C4_1 C5_1 C6_1 -168.7(8) . . . . ? O5_1 C5_1 C6_1 O6_1 -68.6(10) . . . . ? C4_1 C5_1 C6_1 O6_1 51.5(12) . . . . ? O4_7 C1_1 O5_1 C5_1 59.8(10) . . . . ? C2_1 C1_1 O5_1 C5_1 -57.8(10) . . . . ? C4_1 C5_1 O5_1 C1_1 55.5(10) . . . . ? C6_1 C5_1 O5_1 C1_1 178.0(8) . . . . ? C3_1 C4_1 O4_1 C1_2 129.2(9) . . . . ? C5_1 C4_1 O4_1 C1_2 -110.0(9) . . . . ? C4_1 O4_1 C1_2 O5_2 113.7(8) . . . . ? C4_1 O4_1 C1_2 C2_2 -122.8(8) . . . . ? O4_1 C1_2 C2_2 O2_2 56.6(10) . . . . ? O5_2 C1_2 C2_2 O2_2 -179.9(8) . . . . ? O4_1 C1_2 C2_2 C3_2 -65.1(9) . . . . ? O5_2 C1_2 C2_2 C3_2 58.5(10) . . . . ? O2_2 C2_2 C3_2 O3_2 60.4(10) . . . . ? C1_2 C2_2 C3_2 O3_2 -178.9(7) . . . . ? O2_2 C2_2 C3_2 C4_2 -177.9(8) . . . . ? C1_2 C2_2 C3_2 C4_2 -57.2(10) . . . . ? O3_2 C3_2 C4_2 O4_2 -60.4(10) . . . . ? C2_2 C3_2 C4_2 O4_2 177.0(7) . . . . ? O3_2 C3_2 C4_2 C5_2 179.7(8) . . . . ? C2_2 C3_2 C4_2 C5_2 57.0(10) . . . . ? O4_2 C4_2 C5_2 O5_2 -173.9(7) . . . . ? C3_2 C4_2 C5_2 O5_2 -55.9(11) . . . . ? O4_2 C4_2 C5_2 C6A_2 78.6(16) . . . . ? C3_2 C4_2 C5_2 C6A_2 -163.4(15) . . . . ? O4_2 C4_2 C5_2 C6B_2 59.7(14) . . . . ? C3_2 C4_2 C5_2 C6B_2 177.6(12) . . . . ? O5_2 C5_2 C6A_2 O6A_2 -23(7) . . . . ? C4_2 C5_2 C6A_2 O6A_2 91(7) . . . . ? C6B_2 C5_2 C6A_2 O6A_2 -136(10) . . . . ? O5_2 C5_2 C6B_2 O6B_2 -67.6(13) . . . . ? C4_2 C5_2 C6B_2 O6B_2 59.5(14) . . . . ? C6A_2 C5_2 C6B_2 O6B_2 6(4) . . . . ? O4_1 C1_2 O5_2 C5_2 63.5(11) . . . . ? C2_2 C1_2 O5_2 C5_2 -59.3(11) . . . . ? C4_2 C5_2 O5_2 C1_2 58.4(11) . . . . ? C6A_2 C5_2 O5_2 C1_2 167.3(15) . . . . ? C6B_2 C5_2 O5_2 C1_2 -170.1(12) . . . . ? C5_2 C4_2 O4_2 C1_3 -109.7(9) . . . . ? C3_2 C4_2 O4_2 C1_3 131.2(8) . . . . ? C4_2 O4_2 C1_3 O5_3 112.2(9) . . . . ? C4_2 O4_2 C1_3 C2_3 -128.7(8) . . . . ? O5_3 C1_3 C2_3 O2_3 179.8(8) . . . . ? O4_2 C1_3 C2_3 O2_3 59.7(10) . . . . ? O5_3 C1_3 C2_3 C3_3 54.8(11) . . . . ? O4_2 C1_3 C2_3 C3_3 -65.3(10) . . . . ? O2_3 C2_3 C3_3 O3_3 58.0(10) . . . . ? C1_3 C2_3 C3_3 O3_3 -176.9(8) . . . . ? O2_3 C2_3 C3_3 C4_3 -178.4(8) . . . . ? C1_3 C2_3 C3_3 C4_3 -53.4(11) . . . . ? O3_3 C3_3 C4_3 O4_3 -62.8(10) . . . . ? C2_3 C3_3 C4_3 O4_3 173.7(8) . . . . ? O3_3 C3_3 C4_3 C5_3 177.9(8) . . . . ? C2_3 C3_3 C4_3 C5_3 54.4(11) . . . . ? O4_3 C4_3 C5_3 O5_3 -174.7(7) . . . . ? C3_3 C4_3 C5_3 O5_3 -56.3(10) . . . . ? O4_3 C4_3 C5_3 C6_3 64.7(11) . . . . ? C3_3 C4_3 C5_3 C6_3 -176.9(10) . . . . ? O5_3 C5_3 C6_3 O6_3 -65.9(11) . . . . ? C4_3 C5_3 C6_3 O6_3 56.3(13) . . . . ? O4_2 C1_3 O5_3 C5_3 59.7(10) . . . . ? C2_3 C1_3 O5_3 C5_3 -58.0(10) . . . . ? C4_3 C5_3 O5_3 C1_3 59.4(10) . . . . ? C6_3 C5_3 O5_3 C1_3 -175.0(8) . . . . ? C5_3 C4_3 O4_3 C1_4 -113.6(8) . . . . ? C3_3 C4_3 O4_3 C1_4 125.4(8) . . . . ? C4_3 O4_3 C1_4 O5_4 107.1(9) . . . . ? C4_3 O4_3 C1_4 C2_4 -130.7(8) . . . . ? O5_4 C1_4 C2_4 O2_4 -175.2(7) . . . . ? O4_3 C1_4 C2_4 O2_4 60.5(10) . . . . ? O5_4 C1_4 C2_4 C3_4 60.4(10) . . . . ? O4_3 C1_4 C2_4 C3_4 -63.9(10) . . . . ? O2_4 C2_4 C3_4 O3_4 59.3(10) . . . . ? C1_4 C2_4 C3_4 O3_4 -177.5(7) . . . . ? O2_4 C2_4 C3_4 C4_4 -179.8(8) . . . . ? C1_4 C2_4 C3_4 C4_4 -56.6(10) . . . . ? O3_4 C3_4 C4_4 O4_4 -65.6(9) . . . . ? C2_4 C3_4 C4_4 O4_4 172.0(8) . . . . ? O3_4 C3_4 C4_4 C5_4 175.7(7) . . . . ? C2_4 C3_4 C4_4 C5_4 53.3(10) . . . . ? O4_4 C4_4 C5_4 O5_4 -168.6(7) . . . . ? C3_4 C4_4 C5_4 O5_4 -51.6(10) . . . . ? O4_4 C4_4 C5_4 C6_4 74.2(10) . . . . ? C3_4 C4_4 C5_4 C6_4 -168.8(8) . . . . ? O5_4 C5_4 C6_4 O6_4 -60.0(11) . . . . ? C4_4 C5_4 C6_4 O6_4 61.0(11) . . . . ? O4_3 C1_4 O5_4 C5_4 60.0(10) . . . . ? C2_4 C1_4 O5_4 C5_4 -60.5(10) . . . . ? C6_4 C5_4 O5_4 C1_4 179.2(8) . . . . ? C4_4 C5_4 O5_4 C1_4 57.1(10) . . . . ? C3_4 C4_4 O4_4 C1_5 132.7(8) . . . . ? C5_4 C4_4 O4_4 C1_5 -108.3(9) . . . . ? C4_4 O4_4 C1_5 O5_5 114.2(8) . . . . ? C4_4 O4_4 C1_5 C2_5 -125.5(8) . . . . ? O4_4 C1_5 C2_5 O2_5 58.7(11) . . . . ? O5_5 C1_5 C2_5 O2_5 179.0(9) . . . . ? O4_4 C1_5 C2_5 C3_5 -67.7(10) . . . . ? O5_5 C1_5 C2_5 C3_5 52.7(12) . . . . ? O2_5 C2_5 C3_5 O3_5 60.1(11) . . . . ? C1_5 C2_5 C3_5 O3_5 -174.9(8) . . . . ? O2_5 C2_5 C3_5 C4_5 -177.8(9) . . . . ? C1_5 C2_5 C3_5 C4_5 -52.8(12) . . . . ? O3_5 C3_5 C4_5 O4_5 -60.8(10) . . . . ? C2_5 C3_5 C4_5 O4_5 176.9(8) . . . . ? O3_5 C3_5 C4_5 C5_5 179.1(9) . . . . ? C2_5 C3_5 C4_5 C5_5 56.8(13) . . . . ? O4_5 C4_5 C5_5 O5_5 -177.8(8) . . . . ? C3_5 C4_5 C5_5 O5_5 -58.7(13) . . . . ? O4_5 C4_5 C5_5 C6A_5 48.4(17) . . . . ? C3_5 C4_5 C5_5 C6A_5 167.5(15) . . . . ? O4_5 C4_5 C5_5 C6B_5 74.6(15) . . . . ? C3_5 C4_5 C5_5 C6B_5 -166.3(13) . . . . ? O5_5 C5_5 C6A_5 O6A_5 -63(2) . . . . ? C4_5 C5_5 C6A_5 O6A_5 67(2) . . . . ? C6B_5 C5_5 C6A_5 O6A_5 -18(3) . . . . ? O5_5 C5_5 C6B_5 O6B_5 -70(2) . . . . ? C4_5 C5_5 C6B_5 O6B_5 44(3) . . . . ? C6A_5 C5_5 C6B_5 O6B_5 150(5) . . . . ? O5_5 C5_5 C6B_5 O6C_5 78(2) . . . . ? C4_5 C5_5 C6B_5 O6C_5 -167.9(18) . . . . ? C6A_5 C5_5 C6B_5 O6C_5 -62(4) . . . . ? C4_5 C5_5 O5_5 C1_5 60.3(12) . . . . ? C6A_5 C5_5 O5_5 C1_5 -166.3(14) . . . . ? C6B_5 C5_5 O5_5 C1_5 176.3(12) . . . . ? O4_4 C1_5 O5_5 C5_5 61.1(11) . . . . ? C2_5 C1_5 O5_5 C5_5 -57.5(12) . . . . ? C5_5 C4_5 O4_5 C1_6 -113.8(9) . . . . ? C3_5 C4_5 O4_5 C1_6 125.1(9) . . . . ? C4_5 O4_5 C1_6 O5_6 108.2(9) . . . . ? C4_5 O4_5 C1_6 C2_6 -131.0(8) . . . . ? O4_5 C1_6 C2_6 O2_6 61.6(10) . . . . ? O5_6 C1_6 C2_6 O2_6 -176.8(8) . . . . ? O4_5 C1_6 C2_6 C3_6 -62.3(10) . . . . ? O5_6 C1_6 C2_6 C3_6 59.3(10) . . . . ? O2_6 C2_6 C3_6 O3_6 61.4(10) . . . . ? C1_6 C2_6 C3_6 O3_6 -176.5(7) . . . . ? O2_6 C2_6 C3_6 C4_6 -179.9(7) . . . . ? C1_6 C2_6 C3_6 C4_6 -57.7(10) . . . . ? O3_6 C3_6 C4_6 O4_6 -67.5(10) . . . . ? C2_6 C3_6 C4_6 O4_6 173.7(8) . . . . ? O3_6 C3_6 C4_6 C5_6 174.1(8) . . . . ? C2_6 C3_6 C4_6 C5_6 55.4(11) . . . . ? O4_6 C4_6 C5_6 O5_6 -169.7(8) . . . . ? C3_6 C4_6 C5_6 O5_6 -53.8(11) . . . . ? O4_6 C4_6 C5_6 C6_6 72.5(13) . . . . ? C3_6 C4_6 C5_6 C6_6 -171.7(11) . . . . ? O5_6 C5_6 C6_6 O6_6 -60.0(14) . . . . ? C4_6 C5_6 C6_6 O6_6 61.8(16) . . . . ? O4_5 C1_6 O5_6 C5_6 60.4(11) . . . . ? C2_6 C1_6 O5_6 C5_6 -59.0(11) . . . . ? C4_6 C5_6 O5_6 C1_6 56.2(11) . . . . ? C6_6 C5_6 O5_6 C1_6 179.1(9) . . . . ? C3_6 C4_6 O4_6 C1_7 129.9(9) . . . . ? C5_6 C4_6 O4_6 C1_7 -110.8(10) . . . . ? C4_6 O4_6 C1_7 O5_7 108.5(10) . . . . ? C4_6 O4_6 C1_7 C2_7 -127.0(9) . . . . ? O4_6 C1_7 C2_7 O2_7 56.9(11) . . . . ? O5_7 C1_7 C2_7 O2_7 -177.5(8) . . . . ? O4_6 C1_7 C2_7 C3_7 -67.4(11) . . . . ? O5_7 C1_7 C2_7 C3_7 58.2(11) . . . . ? O2_7 C2_7 C3_7 O3_7 57.2(11) . . . . ? C1_7 C2_7 C3_7 O3_7 -177.9(8) . . . . ? O2_7 C2_7 C3_7 C4_7 180.0(8) . . . . ? C1_7 C2_7 C3_7 C4_7 -55.1(11) . . . . ? O3_7 C3_7 C4_7 O4_7 -63.6(10) . . . . ? C2_7 C3_7 C4_7 O4_7 173.7(8) . . . . ? O3_7 C3_7 C4_7 C5_7 178.0(8) . . . . ? C2_7 C3_7 C4_7 C5_7 55.3(11) . . . . ? O4_7 C4_7 C5_7 O5_7 -173.7(7) . . . . ? C3_7 C4_7 C5_7 O5_7 -55.8(11) . . . . ? O4_7 C4_7 C5_7 C6B_7 76.3(15) . . . . ? C3_7 C4_7 C5_7 C6B_7 -165.9(14) . . . . ? O4_7 C4_7 C5_7 C6A_7 49(2) . . . . ? C3_7 C4_7 C5_7 C6A_7 166.6(19) . . . . ? O5_7 C5_7 C6A_7 O6A_7 -61(2) . . . . ? C4_7 C5_7 C6A_7 O6A_7 75(2) . . . . ? C6B_7 C5_7 C6A_7 O6A_7 5(3) . . . . ? O5_7 C5_7 C6B_7 O6B_7 -60.8(18) . . . . ? C4_7 C5_7 C6B_7 O6B_7 54(2) . . . . ? C6A_7 C5_7 C6B_7 O6B_7 177(5) . . . . ? O4_6 C1_7 O5_7 C5_7 62.5(12) . . . . ? C2_7 C1_7 O5_7 C5_7 -60.6(12) . . . . ? C4_7 C5_7 O5_7 C1_7 58.6(12) . . . . ? C6B_7 C5_7 O5_7 C1_7 175.7(13) . . . . ? C6A_7 C5_7 O5_7 C1_7 -159.1(18) . . . . ? C3_7 C4_7 O4_7 C1_1 123.3(9) . . . . ? C5_7 C4_7 O4_7 C1_1 -116.5(9) . . . . ? O5_1 C1_1 O4_7 C4_7 112.9(8) . . . . ? C2_1 C1_1 O4_7 C4_7 -128.6(8) . . . . ? C7_26 O2_26 C2_26 C6_26 121(15) 2_657 . . 2_657 ? C7_26 O2_26 C2_26 O1_26 -18(7) 2_657 . . . ? C7_26 O2_26 C2_26 C3_26 162(7) 2_657 . . . ? C8_26 O1_26 C2_26 C7_26 58(17) 2_657 . . 2_657 ? C9_26 O1_26 C2_26 C7_26 142(12) . . . 2_657 ? C6_26 O1_26 C2_26 C7_26 108(19) 2_657 . . 2_657 ? C9_26 O1_26 C2_26 C7_26 128(16) 2_657 . . 2_657 ? C7_26 O1_26 C2_26 C6_26 -108(19) 2_657 . . 2_657 ? C8_26 O1_26 C2_26 C6_26 -50(15) 2_657 . . 2_657 ? C9_26 O1_26 C2_26 C6_26 34(11) . . . 2_657 ? C9_26 O1_26 C2_26 C6_26 21(9) 2_657 . . 2_657 ? C7_26 O1_26 C2_26 O2_26 38(12) 2_657 . . . ? C8_26 O1_26 C2_26 O2_26 96(13) 2_657 . . . ? C9_26 O1_26 C2_26 O2_26 179.6 . . . . ? C6_26 O1_26 C2_26 O2_26 146(11) 2_657 . . . ? C9_26 O1_26 C2_26 O2_26 166(4) 2_657 . . . ? C7_26 O1_26 C2_26 C3_26 -142(12) 2_657 . . . ? C8_26 O1_26 C2_26 C3_26 -84(13) 2_657 . . . ? C9_26 O1_26 C2_26 C3_26 -0.1 . . . . ? C6_26 O1_26 C2_26 C3_26 -34(11) 2_657 . . . ? C9_26 O1_26 C2_26 C3_26 -13(4) 2_657 . . . ? C7_26 C2_26 C3_26 C6_26 51(18) 2_657 . . 2_657 ? O2_26 C2_26 C3_26 C6_26 -100(20) . . . 2_657 ? O1_26 C2_26 C3_26 C6_26 79(20) . . . 2_657 ? C7_26 C2_26 C3_26 C5_26 -8(16) 2_657 . . 2_657 ? C6_26 C2_26 C3_26 C5_26 -59(18) 2_657 . . 2_657 ? O2_26 C2_26 C3_26 C5_26 -159(12) . . . 2_657 ? O1_26 C2_26 C3_26 C5_26 21(12) . . . 2_657 ? C7_26 C2_26 C3_26 C4_26 -28(11) 2_657 . . . ? C6_26 C2_26 C3_26 C4_26 -79(20) 2_657 . . . ? O2_26 C2_26 C3_26 C4_26 -179.7 . . . . ? O1_26 C2_26 C3_26 C4_26 0.0 . . . . ? C6_26 C2_26 C3_26 C7_26 -51(18) 2_657 . . 2_657 ? O2_26 C2_26 C3_26 C7_26 -151(11) . . . 2_657 ? O1_26 C2_26 C3_26 C7_26 28(11) . . . 2_657 ? C6_26 C3_26 C4_26 C5_26 25(11) 2_657 . . 2_657 ? C2_26 C3_26 C4_26 C5_26 47(17) . . . 2_657 ? C7_26 C3_26 C4_26 C5_26 38(18) 2_657 . . 2_657 ? C6_26 C3_26 C4_26 C10_26 -22(8) 2_657 . . . ? C5_26 C3_26 C4_26 C10_26 -47(17) 2_657 . . . ? C2_26 C3_26 C4_26 C10_26 0.0 . . . . ? C7_26 C3_26 C4_26 C10_26 -8(3) 2_657 . . . ? C6_26 C3_26 C4_26 C10_26 -6(3) 2_657 . . 2_657 ? C5_26 C3_26 C4_26 C10_26 -31(11) 2_657 . . 2_657 ? C2_26 C3_26 C4_26 C10_26 16(7) . . . 2_657 ? C7_26 C3_26 C4_26 C10_26 8(8) 2_657 . . 2_657 ? C5_26 C3_26 C4_26 C6_26 -25(11) 2_657 . . 2_657 ? C2_26 C3_26 C4_26 C6_26 22(8) . . . 2_657 ? C7_26 C3_26 C4_26 C6_26 14(7) 2_657 . . 2_657 ? C4_26 C5_26 C6_26 C3_26 42(13) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C3_26 136(22) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C3_26 151(16) . . . 2_657 ? C4_26 C5_26 C6_26 C2_26 -58(24) 2_657 . . 2_657 ? C3_26 C5_26 C6_26 C2_26 -100(23) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C2_26 36(9) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C2_26 50(12) . . . 2_657 ? C4_26 C5_26 C6_26 C7_26 -108(22) 2_657 . . . ? C3_26 C5_26 C6_26 C7_26 -150(16) 2_657 . . . ? C10_26 C5_26 C6_26 C7_26 -14(7) 2_657 . . . ? C10_26 C5_26 C6_26 C7_26 0.2 . . . . ? C3_26 C5_26 C6_26 C4_26 -42(13) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C4_26 94(26) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 C4_26 109(22) . . . 2_657 ? C4_26 C5_26 C6_26 O1_26 -98(22) 2_657 . . 2_657 ? C3_26 C5_26 C6_26 O1_26 -139(16) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 O1_26 -3(8) 2_657 . . 2_657 ? C10_26 C5_26 C6_26 O1_26 11(4) . . . 2_657 ? C3_26 C6_26 C7_26 O1_26 -23(22) 2_657 . . 2_657 ? C2_26 C6_26 C7_26 O1_26 -101(19) 2_657 . . 2_657 ? C5_26 C6_26 C7_26 O1_26 27(9) . . . 2_657 ? C4_26 C6_26 C7_26 O1_26 15(13) 2_657 . . 2_657 ? C3_26 C6_26 C7_26 C2_26 78(25) 2_657 . . 2_657 ? C5_26 C6_26 C7_26 C2_26 128(15) . . . 2_657 ? C4_26 C6_26 C7_26 C2_26 116(20) 2_657 . . 2_657 ? O1_26 C6_26 C7_26 C2_26 101(19) 2_657 . . 2_657 ? C3_26 C6_26 C7_26 C8_26 -50(21) 2_657 . . . ? C2_26 C6_26 C7_26 C8_26 -129(15) 2_657 . . . ? C5_26 C6_26 C7_26 C8_26 -0.5 . . . . ? C4_26 C6_26 C7_26 C8_26 -13(8) 2_657 . . . ? O1_26 C6_26 C7_26 C8_26 -27(10) 2_657 . . . ? C3_26 C6_26 C7_26 O2_26 117(22) 2_657 . . 2_657 ? C2_26 C6_26 C7_26 O2_26 39(12) 2_657 . . 2_657 ? C5_26 C6_26 C7_26 O2_26 167(5) . . . 2_657 ? C4_26 C6_26 C7_26 O2_26 155(10) 2_657 . . 2_657 ? O1_26 C6_26 C7_26 O2_26 141(13) 2_657 . . 2_657 ? C3_26 C6_26 C7_26 C9_26 -41(20) 2_657 . . 2_657 ? C2_26 C6_26 C7_26 C9_26 -119(17) 2_657 . . 2_657 ? C5_26 C6_26 C7_26 C9_26 9(3) . . . 2_657 ? C4_26 C6_26 C7_26 C9_26 -3(8) 2_657 . . 2_657 ? O1_26 C6_26 C7_26 C9_26 -18(7) 2_657 . . 2_657 ? C2_26 C6_26 C7_26 C3_26 -78(25) 2_657 . . 2_657 ? C5_26 C6_26 C7_26 C3_26 50(21) . . . 2_657 ? C4_26 C6_26 C7_26 C3_26 38(15) 2_657 . . 2_657 ? O1_26 C6_26 C7_26 C3_26 23(22) 2_657 . . 2_657 ? C2_26 C7_26 C8_26 O1_26 29(11) 2_657 . . 2_657 ? C6_26 C7_26 C8_26 O1_26 56(13) . . . 2_657 ? O2_26 C7_26 C8_26 O1_26 -66(20) 2_657 . . 2_657 ? C9_26 C7_26 C8_26 O1_26 39(10) 2_657 . . 2_657 ? C3_26 C7_26 C8_26 O1_26 46(14) 2_657 . . 2_657 ? O1_26 C7_26 C8_26 C9_26 -39(10) 2_657 . . 2_657 ? C2_26 C7_26 C8_26 C9_26 -10(5) 2_657 . . 2_657 ? C6_26 C7_26 C8_26 C9_26 17(5) . . . 2_657 ? O2_26 C7_26 C8_26 C9_26 -105(15) 2_657 . . 2_657 ? C3_26 C7_26 C8_26 C9_26 7(6) 2_657 . . 2_657 ? O1_26 C7_26 C8_26 C9_26 -56(13) 2_657 . . . ? C2_26 C7_26 C8_26 C9_26 -27(8) 2_657 . . . ? C6_26 C7_26 C8_26 C9_26 0.1 . . . . ? O2_26 C7_26 C8_26 C9_26 -122(11) 2_657 . . . ? C9_26 C7_26 C8_26 C9_26 -17(5) 2_657 . . . ? C3_26 C7_26 C8_26 C9_26 -9(6) 2_657 . . . ? O1_26 C7_26 C8_26 C8_26 -26(11) 2_657 . . 2_657 ? C2_26 C7_26 C8_26 C8_26 3(13) 2_657 . . 2_657 ? C6_26 C7_26 C8_26 C8_26 30(13) . . . 2_657 ? O2_26 C7_26 C8_26 C8_26 -92(21) 2_657 . . 2_657 ? C9_26 C7_26 C8_26 C8_26 13(10) 2_657 . . 2_657 ? C3_26 C7_26 C8_26 C8_26 20(16) 2_657 . . 2_657 ? C7_26 O1_26 C9_26 C9_26 -57(17) 2_657 . . 2_657 ? C8_26 O1_26 C9_26 C9_26 41(9) 2_657 . . 2_657 ? C2_26 O1_26 C9_26 C9_26 -113(9) . . . 2_657 ? C6_26 O1_26 C9_26 C9_26 -101(12) 2_657 . . 2_657 ? C7_26 O1_26 C9_26 C8_26 -98(22) 2_657 . . 2_657 ? C2_26 O1_26 C9_26 C8_26 -155(11) . . . 2_657 ? C6_26 O1_26 C9_26 C8_26 -143(13) 2_657 . . 2_657 ? C9_26 O1_26 C9_26 C8_26 -41(9) 2_657 . . 2_657 ? C7_26 O1_26 C9_26 C10_26 57(12) 2_657 . . . ? C8_26 O1_26 C9_26 C10_26 155(11) 2_657 . . . ? C2_26 O1_26 C9_26 C10_26 0.3 . . . . ? C6_26 O1_26 C9_26 C10_26 12(4) 2_657 . . . ? C9_26 O1_26 C9_26 C10_26 113(9) 2_657 . . . ? C7_26 O1_26 C9_26 C8_26 -123(12) 2_657 . . . ? C8_26 O1_26 C9_26 C8_26 -25(11) 2_657 . . . ? C2_26 O1_26 C9_26 C8_26 -179.1 . . . . ? C6_26 O1_26 C9_26 C8_26 -167(4) 2_657 . . . ? C9_26 O1_26 C9_26 C8_26 -66(9) 2_657 . . . ? C7_26 O1_26 C9_26 C10_26 41(13) 2_657 . . 2_657 ? C8_26 O1_26 C9_26 C10_26 140(12) 2_657 . . 2_657 ? C2_26 O1_26 C9_26 C10_26 -15(7) . . . 2_657 ? C6_26 O1_26 C9_26 C10_26 -3(4) 2_657 . . 2_657 ? C9_26 O1_26 C9_26 C10_26 98(13) 2_657 . . 2_657 ? C7_26 O1_26 C9_26 O1_26 -106(18) 2_657 . . 2_657 ? C8_26 O1_26 C9_26 O1_26 -8(6) 2_657 . . 2_657 ? C2_26 O1_26 C9_26 O1_26 -162(6) . . . 2_657 ? C6_26 O1_26 C9_26 O1_26 -150(9) 2_657 . . 2_657 ? C9_26 O1_26 C9_26 O1_26 -49(6) 2_657 . . 2_657 ? C8_26 O1_26 C9_26 C7_26 98(22) 2_657 . . 2_657 ? C2_26 O1_26 C9_26 C7_26 -56(12) . . . 2_657 ? C6_26 O1_26 C9_26 C7_26 -44(11) 2_657 . . 2_657 ? C9_26 O1_26 C9_26 C7_26 57(17) 2_657 . . 2_657 ? O1_26 C8_26 C9_26 C9_26 28(7) 2_657 . . 2_657 ? C7_26 C8_26 C9_26 C9_26 50(12) . . . 2_657 ? C8_26 C8_26 C9_26 C9_26 -114(17) 2_657 . . 2_657 ? O1_26 C8_26 C9_26 C8_26 143(15) 2_657 . . 2_657 ? C9_26 C8_26 C9_26 C8_26 114(17) 2_657 . . 2_657 ? C7_26 C8_26 C9_26 C8_26 165(8) . . . 2_657 ? O1_26 C8_26 C9_26 O1_26 158(8) 2_657 . . . ? C9_26 C8_26 C9_26 O1_26 130(12) 2_657 . . . ? C7_26 C8_26 C9_26 O1_26 -179.8 . . . . ? C8_26 C8_26 C9_26 O1_26 15(8) 2_657 . . . ? O1_26 C8_26 C9_26 C10_26 -21(8) 2_657 . . . ? C9_26 C8_26 C9_26 C10_26 -50(12) 2_657 . . . ? C7_26 C8_26 C9_26 C10_26 0.7 . . . . ? C8_26 C8_26 C9_26 C10_26 -164(7) 2_657 . . . ? O1_26 C8_26 C9_26 C10_26 -4(11) 2_657 . . 2_657 ? C9_26 C8_26 C9_26 C10_26 -33(11) 2_657 . . 2_657 ? C7_26 C8_26 C9_26 C10_26 18(8) . . . 2_657 ? C8_26 C8_26 C9_26 C10_26 -147(10) 2_657 . . 2_657 ? C9_26 C8_26 C9_26 O1_26 -28(7) 2_657 . . 2_657 ? C7_26 C8_26 C9_26 O1_26 22(8) . . . 2_657 ? C8_26 C8_26 C9_26 O1_26 -143(15) 2_657 . . 2_657 ? O1_26 C8_26 C9_26 C7_26 147(12) 2_657 . . 2_657 ? C9_26 C8_26 C9_26 C7_26 119(15) 2_657 . . 2_657 ? C7_26 C8_26 C9_26 C7_26 169(4) . . . 2_657 ? C8_26 C8_26 C9_26 C7_26 4(4) 2_657 . . 2_657 ? C9_26 C9_26 C10_26 C10_26 70(20) 2_657 . . 2_657 ? C8_26 C9_26 C10_26 C10_26 -35(24) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C10_26 -71(21) . . . 2_657 ? C8_26 C9_26 C10_26 C10_26 109(21) . . . 2_657 ? O1_26 C9_26 C10_26 C10_26 99(21) 2_657 . . 2_657 ? C7_26 C9_26 C10_26 C10_26 -61(21) 2_657 . . 2_657 ? C9_26 C9_26 C10_26 C5_26 127(15) 2_657 . . 2_657 ? C8_26 C9_26 C10_26 C5_26 23(18) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C5_26 -13(7) . . . 2_657 ? C8_26 C9_26 C10_26 C5_26 166(7) . . . 2_657 ? C10_26 C9_26 C10_26 C5_26 58(18) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C5_26 156(8) 2_657 . . 2_657 ? C7_26 C9_26 C10_26 C5_26 -3(8) 2_657 . . 2_657 ? C9_26 C9_26 C10_26 C5_26 -40(12) 2_657 . . . ? C8_26 C9_26 C10_26 C5_26 -144(15) 2_657 . . . ? O1_26 C9_26 C10_26 C5_26 179.5 . . . . ? C8_26 C9_26 C10_26 C5_26 -1.1 . . . . ? C10_26 C9_26 C10_26 C5_26 -110(21) 2_657 . . . ? O1_26 C9_26 C10_26 C5_26 -11(4) 2_657 . . . ? C7_26 C9_26 C10_26 C5_26 -170(4) 2_657 . . . ? C9_26 C9_26 C10_26 C4_26 140(12) 2_657 . . . ? C8_26 C9_26 C10_26 C4_26 36(15) 2_657 . . . ? O1_26 C9_26 C10_26 C4_26 -0.3 . . . . ? C8_26 C9_26 C10_26 C4_26 179.1 . . . . ? C10_26 C9_26 C10_26 C4_26 70(21) 2_657 . . . ? O1_26 C9_26 C10_26 C4_26 169(4) 2_657 . . . ? C7_26 C9_26 C10_26 C4_26 10(4) 2_657 . . . ? C8_26 C9_26 C10_26 C9_26 -104(21) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C9_26 -140(12) . . . 2_657 ? C8_26 C9_26 C10_26 C9_26 39(12) . . . 2_657 ? C10_26 C9_26 C10_26 C9_26 -70(20) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C9_26 29(9) 2_657 . . 2_657 ? C7_26 C9_26 C10_26 C9_26 -130(14) 2_657 . . 2_657 ? C9_26 C9_26 C10_26 C4_26 -17(16) 2_657 . . 2_657 ? C8_26 C9_26 C10_26 C4_26 -121(17) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C4_26 -157(16) . . . 2_657 ? C8_26 C9_26 C10_26 C4_26 22(16) . . . 2_657 ? C10_26 C9_26 C10_26 C4_26 -87(27) 2_657 . . 2_657 ? O1_26 C9_26 C10_26 C4_26 12(17) 2_657 . . 2_657 ? C7_26 C9_26 C10_26 C4_26 -147(16) 2_657 . . 2_657 ? C4_26 C5_26 C10_26 C10_26 52(16) 2_657 . . 2_657 ? C3_26 C5_26 C10_26 C10_26 -45(20) 2_657 . . 2_657 ? C6_26 C5_26 C10_26 C10_26 -96(7) . . . 2_657 ? C4_26 C5_26 C10_26 C5_26 -9(8) 2_657 . . 2_657 ? C3_26 C5_26 C10_26 C5_26 -107(29) 2_657 . . 2_657 ? C10_26 C5_26 C10_26 C5_26 -62(11) 2_657 . . 2_657 ? C6_26 C5_26 C10_26 C5_26 -157(12) . . . 2_657 ? C4_26 C5_26 C10_26 C9_26 149(18) 2_657 . . . ? C3_26 C5_26 C10_26 C9_26 51(18) 2_657 . . . ? C10_26 C5_26 C10_26 C9_26 96(7) 2_657 . . . ? C6_26 C5_26 C10_26 C9_26 0.6 . . . . ? C4_26 C5_26 C10_26 C4_26 -31(18) 2_657 . . . ? C3_26 C5_26 C10_26 C4_26 -129(18) 2_657 . . . ? C10_26 C5_26 C10_26 C4_26 -84(7) 2_657 . . . ? C6_26 C5_26 C10_26 C4_26 -179.6 . . . . ? C4_26 C5_26 C10_26 C9_26 135(20) 2_657 . . 2_657 ? C3_26 C5_26 C10_26 C9_26 37(17) 2_657 . . 2_657 ? C10_26 C5_26 C10_26 C9_26 82(9) 2_657 . . 2_657 ? C6_26 C5_26 C10_26 C9_26 -13(4) . . . 2_657 ? C3_26 C5_26 C10_26 C4_26 -98(35) 2_657 . . 2_657 ? C10_26 C5_26 C10_26 C4_26 -52(17) 2_657 . . 2_657 ? C6_26 C5_26 C10_26 C4_26 -148(18) . . . 2_657 ? C5_26 C4_26 C10_26 C10_26 47(13) 2_657 . . 2_657 ? C3_26 C4_26 C10_26 C10_26 77(14) . . . 2_657 ? C6_26 C4_26 C10_26 C10_26 67(13) 2_657 . . 2_657 ? C3_26 C4_26 C10_26 C5_26 30(14) . . . 2_657 ? C10_26 C4_26 C10_26 C5_26 -47(13) 2_657 . . 2_657 ? C6_26 C4_26 C10_26 C5_26 20(11) 2_657 . . 2_657 ? C5_26 C4_26 C10_26 C9_26 -30(14) 2_657 . . . ? C3_26 C4_26 C10_26 C9_26 0.2 . . . . ? C10_26 C4_26 C10_26 C9_26 -77(14) 2_657 . . . ? C6_26 C4_26 C10_26 C9_26 -10(4) 2_657 . . . ? C5_26 C4_26 C10_26 C5_26 150(14) 2_657 . . . ? C3_26 C4_26 C10_26 C5_26 -179.7 . . . . ? C10_26 C4_26 C10_26 C5_26 103(14) 2_657 . . . ? C6_26 C4_26 C10_26 C5_26 171(4) 2_657 . . . ? C5_26 C4_26 C10_26 C9_26 -11(13) 2_657 . . 2_657 ? C3_26 C4_26 C10_26 C9_26 19(6) . . . 2_657 ? C10_26 C4_26 C10_26 C9_26 -58(14) 2_657 . . 2_657 ? C6_26 C4_26 C10_26 C9_26 9(4) 2_657 . . 2_657 ? C5_26 C4_26 C10_26 C4_26 136(24) 2_657 . . 2_657 ? C3_26 C4_26 C10_26 C4_26 166(10) . . . 2_657 ? C10_26 C4_26 C10_26 C4_26 89(20) 2_657 . . 2_657 ? C6_26 C4_26 C10_26 C4_26 156(13) 2_657 . . 2_657 ? C9_27 O1_27 C2_27 O2_27 179.6 . . . . ? C9_27 O1_27 C2_27 C3_27 -0.3 . . . . ? O2_27 C2_27 C3_27 C4_27 -179.9 . . . . ? O1_27 C2_27 C3_27 C4_27 0.1 . . . . ? C2_27 C3_27 C4_27 C10_27 0.0 . . . . ? C10_27 C5_27 C6_27 C7_27 0.2 . . . . ? C5_27 C6_27 C7_27 C8_27 -0.5 . . . . ? C6_27 C7_27 C8_27 C9_27 0.0 . . . . ? C2_27 O1_27 C9_27 C10_27 0.5 . . . . ? C2_27 O1_27 C9_27 C8_27 -178.9 . . . . ? C7_27 C8_27 C9_27 O1_27 -179.8 . . . . ? C7_27 C8_27 C9_27 C10_27 0.8 . . . . ? O1_27 C9_27 C10_27 C5_27 179.6 . . . . ? C8_27 C9_27 C10_27 C5_27 -1.1 . . . . ? O1_27 C9_27 C10_27 C4_27 -0.4 . . . . ? C8_27 C9_27 C10_27 C4_27 179.0 . . . . ? C6_27 C5_27 C10_27 C9_27 0.5 . . . . ? C6_27 C5_27 C10_27 C4_27 -179.5 . . . . ? C3_27 C4_27 C10_27 C9_27 0.2 . . . . ? C3_27 C4_27 C10_27 C5_27 -179.8 . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.458 _refine_diff_density_min -0.334 _refine_diff_density_rms 0.079 #===END data_ni260 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'syn HH coumarin dimer' _chemical_formula_moiety 'C18 H12 O4' _chemical_formula_sum 'C18 H12 O4' _chemical_formula_weight 292.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0015 0.0009 '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' 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic P' _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.512 _cell_length_b 11.810 _cell_length_c 11.012 _cell_angle_alpha 90.00 _cell_angle_beta 91.1630(10) _cell_angle_gamma 90.00 _cell_volume 1366.8 _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 0.063 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.56080 _diffrn_radiation_type AgK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'imaging plate area detector' _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13059 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0265 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 22.69 _reflns_number_total 3634 _reflns_number_gt 3087 _reflns_threshold_expression >2sigma(I) _computing_data_collection MARDC _computing_cell_refinement MARXDS _computing_data_reduction MARXDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics XP _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.2659P] 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 0.09(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3634 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1441 _refine_ls_wR_factor_gt 0.1365 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O11 O 0.48888(10) 0.91999(8) 0.16896(9) 0.0408(2) Uani 1 d . . . O12 O 0.34241(10) 0.95108(10) 0.30472(11) 0.0499(3) Uani 1 d . . . C12 C 0.43797(12) 0.98457(11) 0.25758(12) 0.0355(3) Uani 1 d . . . C13 C 0.50524(11) 1.09233(10) 0.29099(12) 0.0340(3) Uani 1 d . . . H13 H 0.4427 1.1492 0.3150 0.041 Uiso 1 calc R . . C14 C 0.60028(11) 1.14621(9) 0.20167(11) 0.0322(3) Uani 1 d . . . H14 H 0.5657 1.2118 0.1576 0.039 Uiso 1 calc R . . C15 C 0.76498(14) 1.07784(13) 0.05190(12) 0.0433(3) Uani 1 d . . . H15 H 0.8035 1.1487 0.0553 0.052 Uiso 1 calc R . . C16 C 0.81604(16) 0.99398(16) -0.02104(14) 0.0530(4) Uani 1 d . . . H16 H 0.8886 1.0088 -0.0653 0.064 Uiso 1 calc R . . C17 C 0.75884(17) 0.88792(15) -0.02800(14) 0.0532(4) Uani 1 d . . . H17 H 0.7935 0.8316 -0.0763 0.064 Uiso 1 calc R . . C18 C 0.65058(16) 0.86642(12) 0.03686(12) 0.0448(3) Uani 1 d . . . H18 H 0.6112 0.7960 0.0317 0.054 Uiso 1 calc R . . C19 C 0.60089(12) 0.95084(10) 0.11005(11) 0.0333(3) Uani 1 d . . . C110 C 0.65636(12) 1.05761(10) 0.12050(10) 0.0322(3) Uani 1 d . . . O21 O 0.81064(9) 0.97065(8) 0.37930(10) 0.0416(3) Uani 1 d . . . O22 O 0.62866(11) 0.88618(9) 0.41200(12) 0.0531(3) Uani 1 d . . . C22 C 0.68266(12) 0.97385(10) 0.39356(11) 0.0354(3) Uani 1 d . . . C23 C 0.61546(11) 1.08669(10) 0.38911(11) 0.0325(3) Uani 1 d . . . H23 H 0.5892 1.1129 0.4693 0.039 Uiso 1 calc R . . C24 C 0.68507(11) 1.17883(9) 0.31650(11) 0.0314(3) Uani 1 d . . . H24 H 0.6607 1.2539 0.3458 0.038 Uiso 1 calc R . . C25 C 0.90647(14) 1.25899(12) 0.28886(14) 0.0437(3) Uani 1 d . . . H25 H 0.8712 1.3284 0.2668 0.052 Uiso 1 calc R . . C26 C 1.03812(15) 1.24671(16) 0.29299(17) 0.0549(4) Uani 1 d . . . H26 H 1.0903 1.3073 0.2734 0.066 Uiso 1 calc R . . C27 C 1.09100(14) 1.14368(17) 0.32642(16) 0.0542(4) Uani 1 d . . . H27 H 1.1790 1.1356 0.3302 0.065 Uiso 1 calc R . . C28 C 1.01405(13) 1.05269(14) 0.35429(13) 0.0442(3) Uani 1 d . . . H28 H 1.0496 0.9832 0.3756 0.053 Uiso 1 calc R . . C29 C 0.88255(11) 1.06677(10) 0.34990(11) 0.0333(3) Uani 1 d . . . C210 C 0.82645(11) 1.16888(10) 0.31722(11) 0.0322(3) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O11 0.0464(5) 0.0337(4) 0.0424(5) -0.0049(4) 0.0057(4) -0.0127(4) O12 0.0381(5) 0.0553(6) 0.0564(6) -0.0009(5) 0.0063(4) -0.0125(4) C12 0.0325(6) 0.0358(6) 0.0380(6) 0.0005(5) -0.0019(4) -0.0033(4) C13 0.0290(5) 0.0299(5) 0.0430(6) -0.0044(4) 0.0014(4) 0.0016(4) C14 0.0332(5) 0.0241(5) 0.0390(6) 0.0043(4) -0.0045(4) -0.0003(4) C15 0.0436(7) 0.0517(8) 0.0345(6) 0.0071(5) 0.0011(5) -0.0098(6) C16 0.0474(8) 0.0768(11) 0.0352(7) 0.0036(7) 0.0098(6) 0.0016(7) C17 0.0636(9) 0.0583(9) 0.0380(7) -0.0042(6) 0.0076(6) 0.0138(7) C18 0.0640(9) 0.0363(6) 0.0341(6) -0.0028(5) 0.0014(6) 0.0026(6) C19 0.0399(6) 0.0314(5) 0.0288(5) 0.0015(4) -0.0009(4) -0.0014(5) C110 0.0366(6) 0.0316(5) 0.0281(5) 0.0040(4) -0.0030(4) -0.0020(4) O21 0.0379(5) 0.0313(4) 0.0556(6) 0.0084(4) -0.0005(4) 0.0048(4) O22 0.0553(6) 0.0373(5) 0.0667(7) 0.0177(5) -0.0001(5) -0.0062(4) C22 0.0397(6) 0.0333(6) 0.0332(6) 0.0063(4) -0.0018(4) -0.0002(5) C23 0.0335(5) 0.0326(5) 0.0316(5) -0.0044(4) 0.0033(4) -0.0004(4) C24 0.0322(5) 0.0225(5) 0.0394(6) -0.0031(4) -0.0017(4) 0.0011(4) C25 0.0408(7) 0.0368(6) 0.0534(8) 0.0015(6) 0.0002(6) -0.0073(5) C26 0.0398(7) 0.0614(10) 0.0637(10) 0.0016(8) 0.0037(7) -0.0164(6) C27 0.0300(6) 0.0781(11) 0.0546(9) -0.0010(8) 0.0034(6) -0.0016(7) C28 0.0350(6) 0.0545(8) 0.0432(7) 0.0001(6) -0.0001(5) 0.0106(6) C29 0.0317(5) 0.0351(6) 0.0331(5) -0.0013(4) -0.0006(4) 0.0019(4) C210 0.0323(5) 0.0299(5) 0.0342(6) -0.0036(4) -0.0007(4) -0.0013(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 O11 C12 1.3571(16) . ? O11 C19 1.4039(16) . ? O12 C12 1.2068(16) . ? C12 C13 1.4981(16) . ? C13 C14 1.5526(17) . ? C13 C23 1.5696(17) . ? C14 C110 1.5042(17) . ? C14 C24 1.5799(17) . ? C15 C16 1.390(2) . ? C15 C110 1.4023(18) . ? C16 C17 1.391(3) . ? C17 C18 1.379(2) . ? C18 C19 1.3905(18) . ? C19 C110 1.3931(16) . ? O21 C22 1.3581(16) . ? O21 C29 1.4053(15) . ? O22 C22 1.2001(16) . ? C22 C23 1.5086(17) . ? C23 C24 1.5436(16) . ? C24 C210 1.4907(16) . ? C25 C26 1.391(2) . ? C25 C210 1.3958(17) . ? C26 C27 1.384(3) . ? C27 C28 1.383(2) . ? C28 C29 1.3922(18) . ? C29 C210 1.3867(16) . ? 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 C12 O11 C19 122.21(9) . . ? O12 C12 O11 117.97(12) . . ? O12 C12 C13 124.45(12) . . ? O11 C12 C13 117.58(10) . . ? C12 C13 C14 119.94(10) . . ? C12 C13 C23 118.11(10) . . ? C14 C13 C23 88.74(9) . . ? C110 C14 C13 110.88(9) . . ? C110 C14 C24 115.07(9) . . ? C13 C14 C24 87.29(9) . . ? C16 C15 C110 121.21(14) . . ? C15 C16 C17 120.13(14) . . ? C18 C17 C16 119.83(14) . . ? C17 C18 C19 119.46(14) . . ? C18 C19 C110 122.37(12) . . ? C18 C19 O11 114.22(11) . . ? C110 C19 O11 123.39(11) . . ? C19 C110 C15 116.98(12) . . ? C19 C110 C14 120.68(11) . . ? C15 C110 C14 122.33(11) . . ? C22 O21 C29 122.88(9) . . ? O22 C22 O21 117.94(12) . . ? O22 C22 C23 123.02(12) . . ? O21 C22 C23 119.02(10) . . ? C22 C23 C24 114.39(10) . . ? C22 C23 C13 113.48(10) . . ? C24 C23 C13 87.97(9) . . ? C210 C24 C23 115.14(10) . . ? C210 C24 C14 122.09(10) . . ? C23 C24 C14 88.68(8) . . ? C26 C25 C210 121.12(14) . . ? C27 C26 C25 119.61(14) . . ? C28 C27 C26 120.56(13) . . ? C27 C28 C29 118.96(14) . . ? C210 C29 C28 121.97(12) . . ? C210 C29 O21 122.31(10) . . ? C28 C29 O21 115.72(11) . . ? C29 C210 C25 117.78(11) . . ? C29 C210 C24 119.25(10) . . ? C25 C210 C24 122.96(11) . . ? 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 C19 O11 C12 O12 -178.98(12) . . . . ? C19 O11 C12 C13 0.45(17) . . . . ? O12 C12 C13 C14 -161.23(13) . . . . ? O11 C12 C13 C14 19.38(16) . . . . ? O12 C12 C13 C23 92.57(16) . . . . ? O11 C12 C13 C23 -86.82(14) . . . . ? C12 C13 C14 C110 -26.27(15) . . . . ? C23 C13 C14 C110 95.82(10) . . . . ? C12 C13 C14 C24 -142.12(11) . . . . ? C23 C13 C14 C24 -20.03(8) . . . . ? C110 C15 C16 C17 0.6(2) . . . . ? C15 C16 C17 C18 0.6(2) . . . . ? C16 C17 C18 C19 -0.9(2) . . . . ? C17 C18 C19 C110 0.2(2) . . . . ? C17 C18 C19 O11 178.42(13) . . . . ? C12 O11 C19 C18 169.78(11) . . . . ? C12 O11 C19 C110 -11.98(18) . . . . ? C18 C19 C110 C15 0.96(18) . . . . ? O11 C19 C110 C15 -177.13(11) . . . . ? C18 C19 C110 C14 -179.40(11) . . . . ? O11 C19 C110 C14 2.51(18) . . . . ? C16 C15 C110 C19 -1.3(2) . . . . ? C16 C15 C110 C14 179.03(12) . . . . ? C13 C14 C110 C19 15.54(15) . . . . ? C24 C14 C110 C19 112.58(12) . . . . ? C13 C14 C110 C15 -164.84(11) . . . . ? C24 C14 C110 C15 -67.80(15) . . . . ? C29 O21 C22 O22 175.94(13) . . . . ? C29 O21 C22 C23 -5.74(18) . . . . ? O22 C22 C23 C24 -156.76(13) . . . . ? O21 C22 C23 C24 25.01(16) . . . . ? O22 C22 C23 C13 -57.86(17) . . . . ? O21 C22 C23 C13 123.91(12) . . . . ? C12 C13 C23 C22 28.37(15) . . . . ? C14 C13 C23 C22 -95.29(11) . . . . ? C12 C13 C23 C24 144.17(11) . . . . ? C14 C13 C23 C24 20.51(8) . . . . ? C22 C23 C24 C210 -30.37(14) . . . . ? C13 C23 C24 C210 -145.32(10) . . . . ? C22 C23 C24 C14 94.81(11) . . . . ? C13 C23 C24 C14 -20.14(8) . . . . ? C110 C14 C24 C210 27.70(15) . . . . ? C13 C14 C24 C210 139.52(11) . . . . ? C110 C14 C24 C23 -91.44(11) . . . . ? C13 C14 C24 C23 20.38(8) . . . . ? C210 C25 C26 C27 -0.4(3) . . . . ? C25 C26 C27 C28 0.8(3) . . . . ? C26 C27 C28 C29 -0.9(2) . . . . ? C27 C28 C29 C210 0.7(2) . . . . ? C27 C28 C29 O21 179.98(13) . . . . ? C22 O21 C29 C210 -8.88(19) . . . . ? C22 O21 C29 C28 171.83(12) . . . . ? C28 C29 C210 C25 -0.29(19) . . . . ? O21 C29 C210 C25 -179.54(12) . . . . ? C28 C29 C210 C24 -178.91(12) . . . . ? O21 C29 C210 C24 1.84(18) . . . . ? C26 C25 C210 C29 0.1(2) . . . . ? C26 C25 C210 C24 178.70(14) . . . . ? C23 C24 C210 C29 17.95(16) . . . . ? C14 C24 C210 C29 -87.37(14) . . . . ? C23 C24 C210 C25 -160.60(12) . . . . ? C14 C24 C210 C25 94.09(15) . . . . ? _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 22.69 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 0.342 _refine_diff_density_min -0.242 _refine_diff_density_rms 0.057