# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_UKS-06-100 # start Validation Reply Form _vrf_PLAT413_UKS-06-100 ; PROBLEM: Short Inter XH3 .. XHn H38A .. H46B RESPONSE: H-atoms were introduced in calculated positions and refined on a riding model. ; _vrf_PLAT029_UKS-06-100 ; PROBLEM: _diffrn_measured_fraction_theta_full Low RESPONSE: Completeness is greater than 96% and no truncation effects were evident from difference map examination. ; _vrf_PLAT041_UKS-06-100 ; PROBLEM: Calc. and Reported SumFormula Strings Differ RESPONSE: One ethanol molecule was disordered; the OH and CH2 of this group were omitted from the model but included in the formula for the calculation of intensive properties. ; _vrf_PLAT068_UKS-06-100 ; PROBLEM: Reported F000 Differs from Calcd (or Missing)... RESPONSE: One ethanol molecule was disordered; the OH and CH2 of this group were omitted from the model but included in the formula for the calculation of intensive properties. ; _vrf_FORMU01_UKS-06-100 ; PROBLEM: There is a discrepancy between the atom counts in the RESPONSE: One ethanol molecule was disordered; the OH and CH2 of this group were omitted from the model but included in the formula for the calculation of intensive properties. ; _vrf_CELLZ01_UKS-06-100 ; PROBLEM: There is a discrepancy between the atom counts in the RESPONSE: One ethanol molecule was disordered; the OH and CH2 of this group were omitted from the model but included in the formula for the calculation of intensive properties. ; _vrf_PLAT003_UKS-06-100 ; PROBLEM: Number of Uiso or Uij Restrained Atom Sites .... RESPONSE: One disordered ethanol molecule is present, with the O-atoms adopting three orientations. They were allowed to refine anisotropically, with similarity restraints, and the sum of their occupancies summing to one (O1 = 0.271(18); O2 = 0.442(19); O3 = 0.288(16)). ; _vrf_PLAT605_UKS-06-100 ; PROBLEM: RESPONSE: This structure was treated by the PLATON SQUEEZE procedure. Please see platon_squeeze_details for full information. ; _vrf_PLAT869_UKS-06-100 ; PROBLEM: RESPONSE: This structure was treated by the PLATON SQUEEZE procedure. Please see platon_squeeze_details for full information. ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C49 H42, C2 H3 O' _chemical_formula_sum 'C51 H47 O' _chemical_formula_weight 675.93 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 orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 33.746(5) _cell_length_b 16.816(4) _cell_length_c 14.195(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8055(3) _cell_formula_units_Z 8 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 2597 _cell_measurement_theta_min 1.71 _cell_measurement_theta_max 19.41 _exptl_crystal_description Prism _exptl_crystal_colour Red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2888 _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.610 _exptl_absorpt_correction_T_max 0.987 _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'graphite - Rigaku SHINE' _diffrn_measurement_device_type 'Rigaku Saturn70 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 23054 _diffrn_reflns_av_R_equivalents 0.1048 _diffrn_reflns_av_sigmaI/netI 0.1300 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7227 _reflns_number_gt 3864 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_structure_solution 'SHELXL-97 (Acta Cryst.2008, A64, 112-122)' _computing_structure_refinement 'SHELXL-97 (Acta Cryst.2008, A64, 112-122)' _computing_molecular_graphics 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _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. One disordered ethanol molecule is present, with the O-atoms adopting three orientations. They were allowed to refine anisotropically, with similarity restraints, and the sum of their occupancies summing to one (O1 = 0.271(18); O2 = 0.442(19); O3 = 0.288(16)). The corresponding hydroxy H-atoms, and methylene CH2 protons could not be located from difference maps and were therefore omitted from the model, but included in the formula for the calculation of intensive properties. ; _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^)+(0.1158P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7227 _refine_ls_number_parameters 495 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1373 _refine_ls_R_factor_gt 0.0765 _refine_ls_wR_factor_ref 0.2169 _refine_ls_wR_factor_gt 0.1889 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.957 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 279 32 ' ' 2 0.500 0.500 0.000 279 32 ' ' 3 0.183 0.739 0.245 12 1 ' ' 4 0.317 0.239 0.245 12 1 ' ' 5 0.683 0.743 0.258 12 1 ' ' 6 0.817 0.243 0.258 12 1 ' ' 7 -0.001 0.499 0.501 278 32 ' ' 8 0.501 -0.001 0.501 278 32 ' ' 9 0.183 0.757 0.741 11 1 ' ' 10 0.317 0.257 0.741 11 1 ' ' 11 0.683 0.757 0.759 11 1 ' ' 12 0.817 0.257 0.758 11 1 ' ' _platon_squeeze_details ; The Platon SQUEEZE procedure was applied to recover 128 electrons per unit cell in four voids (total volume 1114 ^A^3); that is 16 electrons per formula unit. Diffuse electron density was present prior to the application of SQUEEZE, however, this could not be sensibly assigned to any solvent molecules, and so the formula has not been adjusted to account for these electrons. PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1133(8) 0.4212(11) 0.6314(12) 0.130(10) Uani 0.271(18) 1 d PU A 1 O2 O 0.0772(5) 0.4085(6) 0.6662(9) 0.133(7) Uani 0.442(19) 1 d PU A 2 O3 O 0.1126(6) 0.4828(13) 0.6990(18) 0.191(11) Uani 0.288(16) 1 d PU A 3 C1 C 0.18986(9) 0.56312(18) 0.9611(2) 0.0431(7) Uani 1 1 d . . . C2 C 0.20735(8) 0.49219(19) 0.9871(2) 0.0443(8) Uani 1 1 d . . . H2 H 0.2080 0.4783 1.0520 0.053 Uiso 1 1 calc R . . C3 C 0.22390(9) 0.44073(19) 0.9224(2) 0.0447(8) Uani 1 1 d . . . C4 C 0.22260(8) 0.45952(18) 0.8259(2) 0.0432(7) Uani 1 1 d . . . C5 C 0.20954(9) 0.53594(18) 0.7992(2) 0.0445(8) Uani 1 1 d . . . C6 C 0.19354(9) 0.58577(19) 0.8673(2) 0.0473(8) Uani 1 1 d . . . H6 H 0.1848 0.6372 0.8491 0.057 Uiso 1 1 calc R . . C7 C 0.23843(9) 0.3638(2) 0.9476(2) 0.0491(8) Uani 1 1 d . . . H7 H 0.2448 0.3531 1.0116 0.059 Uiso 1 1 calc R . . C8 C 0.24330(9) 0.3067(2) 0.8834(2) 0.0547(9) Uani 1 1 d . . . H8 H 0.2532 0.2563 0.9022 0.066 Uiso 1 1 calc R . . C9 C 0.23378(9) 0.3206(2) 0.7857(2) 0.0507(8) Uani 1 1 d . . . C10 C 0.22781(9) 0.4000(2) 0.7571(2) 0.0467(8) Uani 1 1 d . . . C11 C 0.22045(9) 0.4176(2) 0.6614(2) 0.0510(8) Uani 1 1 d . . . C12 C 0.21513(10) 0.4992(2) 0.6364(2) 0.0569(9) Uani 1 1 d . . . H12 H 0.2158 0.5138 0.5718 0.068 Uiso 1 1 calc R . . C13 C 0.20918(10) 0.5558(2) 0.7014(2) 0.0551(9) Uani 1 1 d . . . H13 H 0.2047 0.6092 0.6824 0.066 Uiso 1 1 calc R . . C14 C 0.22149(9) 0.2592(2) 0.7264(2) 0.0507(8) Uani 1 1 d . . . C15 C 0.20377(10) 0.2788(2) 0.6384(2) 0.0520(8) Uani 1 1 d . . . C16 C 0.20910(10) 0.3559(2) 0.6007(2) 0.0562(9) Uani 1 1 d . . . C17 C 0.21680(10) 0.1795(2) 0.7573(2) 0.0553(9) Uani 1 1 d . . . H17 H 0.2348 0.1584 0.8023 0.066 Uiso 1 1 calc R . . C18 C 0.18749(11) 0.1332(2) 0.7243(2) 0.0528(8) Uani 1 1 d . . . H18 H 0.1847 0.0803 0.7468 0.063 Uiso 1 1 calc R . . C19 C 0.16021(10) 0.16379(18) 0.6548(2) 0.0501(8) Uani 1 1 d . . . C20 C 0.17320(11) 0.2307(2) 0.6022(2) 0.0524(9) Uani 1 1 d . . . C21 C 0.14935(12) 0.2599(2) 0.5279(2) 0.0588(10) Uani 1 1 d . . . C22 C 0.16543(13) 0.3224(2) 0.4729(2) 0.0668(11) Uani 1 1 d . . . H22 H 0.1558 0.3314 0.4109 0.080 Uiso 1 1 calc R . . C23 C 0.19395(13) 0.3688(2) 0.5078(2) 0.0670(10) Uani 1 1 d . . . H23 H 0.2043 0.4108 0.4706 0.080 Uiso 1 1 calc R . . C24 C 0.11989(10) 0.14327(18) 0.65316(19) 0.0460(8) Uani 1 1 d . . . C25 C 0.09393(11) 0.18733(18) 0.59622(19) 0.0486(8) Uani 1 1 d . . . C26 C 0.10921(12) 0.2387(2) 0.5245(2) 0.0579(9) Uani 1 1 d . . . C27 C 0.10254(11) 0.09114(18) 0.7214(2) 0.0501(8) Uani 1 1 d . . . H27 H 0.1188 0.0533 0.7525 0.060 Uiso 1 1 calc R . . C28 C 0.06375(11) 0.09440(18) 0.7425(2) 0.0484(8) Uani 1 1 d . . . H28 H 0.0532 0.0588 0.7879 0.058 Uiso 1 1 calc R . . C29 C 0.03835(10) 0.14997(18) 0.6982(2) 0.0478(8) Uani 1 1 d . . . C30 C 0.05311(11) 0.19111(18) 0.6192(2) 0.0487(8) Uani 1 1 d . . . C31 C 0.02783(12) 0.2450(2) 0.5719(2) 0.0566(9) Uani 1 1 d . . . C32 C 0.04252(14) 0.2830(2) 0.4894(2) 0.0664(11) Uani 1 1 d . . . H32 H 0.0247 0.3116 0.4501 0.080 Uiso 1 1 calc R . . C33 C 0.08073(14) 0.2793(2) 0.4661(2) 0.0641(11) Uani 1 1 d . . . H33 H 0.0894 0.3041 0.4096 0.077 Uiso 1 1 calc R . . C34 C 0.00162(10) 0.17073(19) 0.7347(2) 0.0533(8) Uani 1 1 d . . . H34 H -0.0083 0.1422 0.7875 0.064 Uiso 1 1 calc R . . C35 C -0.02101(10) 0.2311(2) 0.6975(2) 0.0565(9) Uani 1 1 d . . . C36 C -0.00847(13) 0.2636(2) 0.6122(3) 0.0667(11) Uani 1 1 d . . . H36 H -0.0254 0.2999 0.5804 0.080 Uiso 1 1 calc R . . C37 C -0.05583(10) 0.2685(2) 0.7494(3) 0.0645(10) Uani 1 1 d . . . C38 C -0.09170(13) 0.2745(3) 0.6860(4) 0.1098(18) Uani 1 1 d . . . H38A H -0.0984 0.2216 0.6619 0.132 Uiso 1 1 calc R . . H38B H -0.0858 0.3100 0.6331 0.132 Uiso 1 1 calc R . . H38C H -0.1141 0.2958 0.7219 0.132 Uiso 1 1 calc R . . C39 C -0.06754(12) 0.2203(2) 0.8355(3) 0.0828(13) Uani 1 1 d . . . H39A H -0.0750 0.1664 0.8160 0.099 Uiso 1 1 calc R . . H39B H -0.0900 0.2458 0.8669 0.099 Uiso 1 1 calc R . . H39C H -0.0451 0.2174 0.8791 0.099 Uiso 1 1 calc R . . C40 C -0.04365(10) 0.35343(19) 0.7788(2) 0.0568(9) Uani 1 1 d . . . H40A H -0.0376 0.3841 0.7210 0.068 Uiso 1 1 calc R . . H40B H -0.0667 0.3791 0.8094 0.068 Uiso 1 1 calc R . . C41 C -0.00836(9) 0.35990(17) 0.8451(2) 0.0477(8) Uani 1 1 d . . . H41A H -0.0161 0.3392 0.9077 0.057 Uiso 1 1 calc R . . H41B H 0.0133 0.3259 0.8210 0.057 Uiso 1 1 calc R . . C42 C 0.00712(9) 0.44400(17) 0.8567(2) 0.0441(7) Uani 1 1 d . . . H42A H 0.0158 0.4642 0.7945 0.053 Uiso 1 1 calc R . . H42B H -0.0147 0.4785 0.8792 0.053 Uiso 1 1 calc R . . C43 C 0.04113(9) 0.44952(16) 0.9247(2) 0.0403(7) Uani 1 1 d . . . H43A H 0.0607 0.4079 0.9083 0.048 Uiso 1 1 calc R . . H43B H 0.0311 0.4375 0.9886 0.048 Uiso 1 1 calc R . . C44 C 0.06258(8) 0.52949(17) 0.9280(2) 0.0409(7) Uani 1 1 d . . . H44A H 0.0689 0.5461 0.8627 0.049 Uiso 1 1 calc R . . H44B H 0.0445 0.5698 0.9550 0.049 Uiso 1 1 calc R . . C45 C 0.10063(8) 0.52859(17) 0.9852(2) 0.0425(7) Uani 1 1 d . . . H45A H 0.0946 0.5109 1.0502 0.051 Uiso 1 1 calc R . . H45B H 0.1192 0.4896 0.9572 0.051 Uiso 1 1 calc R . . C46 C 0.12070(9) 0.60919(18) 0.9894(2) 0.0447(7) Uani 1 1 d . . . H46A H 0.1043 0.6445 1.0293 0.054 Uiso 1 1 calc R . . H46B H 0.1207 0.6319 0.9250 0.054 Uiso 1 1 calc R . . C47 C 0.16370(9) 0.61161(18) 1.0273(2) 0.0437(7) Uani 1 1 d . . . C48 C 0.16450(9) 0.5803(2) 1.12696(19) 0.0488(8) Uani 1 1 d . . . H48A H 0.1565 0.5242 1.1271 0.059 Uiso 1 1 calc R . . H48B H 0.1461 0.6111 1.1660 0.059 Uiso 1 1 calc R . . H48C H 0.1914 0.5851 1.1525 0.059 Uiso 1 1 calc R . . C49 C 0.17765(10) 0.69768(19) 1.0289(2) 0.0548(8) Uani 1 1 d . . . H49A H 0.2054 0.6997 1.0491 0.066 Uiso 1 1 calc R . . H49B H 0.1613 0.7282 1.0729 0.066 Uiso 1 1 calc R . . H49C H 0.1753 0.7205 0.9656 0.066 Uiso 1 1 calc R . . C50 C 0.12020(15) 0.3496(3) 0.7730(4) 0.1082(17) Uani 1 1 d . A . H50A H 0.0967 0.3295 0.8058 0.130 Uiso 1 1 calc R . . H50B H 0.1395 0.3688 0.8192 0.130 Uiso 1 1 calc R . . H50C H 0.1321 0.3067 0.7356 0.130 Uiso 1 1 calc R . . C51 C 0.1092(3) 0.4124(6) 0.7130(6) 0.134(3) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.16(2) 0.148(17) 0.086(13) 0.012(9) 0.031(9) 0.056(12) O2 0.141(13) 0.130(8) 0.129(9) -0.038(6) -0.046(9) 0.008(7) O3 0.203(19) 0.094(16) 0.28(2) -0.056(14) -0.029(16) 0.015(12) C1 0.0391(17) 0.0475(18) 0.0425(17) 0.0064(14) -0.0051(14) -0.0093(14) C2 0.0396(17) 0.056(2) 0.0374(16) 0.0044(15) -0.0065(14) -0.0089(15) C3 0.0339(16) 0.055(2) 0.0450(18) 0.0030(16) -0.0069(14) -0.0084(14) C4 0.0330(16) 0.054(2) 0.0427(18) 0.0030(15) 0.0003(13) -0.0061(14) C5 0.0384(17) 0.052(2) 0.0431(18) 0.0057(15) 0.0014(14) -0.0167(15) C6 0.0456(19) 0.0466(18) 0.0499(19) 0.0106(16) -0.0045(15) -0.0107(14) C7 0.0389(18) 0.058(2) 0.0500(18) 0.0047(17) -0.0127(14) 0.0011(15) C8 0.045(2) 0.062(2) 0.057(2) 0.0025(18) -0.0069(16) 0.0055(16) C9 0.0375(18) 0.062(2) 0.052(2) -0.0034(17) 0.0127(15) 0.0033(16) C10 0.0338(17) 0.061(2) 0.0456(18) 0.0029(16) 0.0071(14) -0.0053(15) C11 0.0433(18) 0.068(2) 0.0419(19) 0.0013(17) 0.0155(15) -0.0063(16) C12 0.060(2) 0.069(2) 0.0424(19) 0.0105(18) 0.0128(16) -0.0197(18) C13 0.058(2) 0.059(2) 0.049(2) 0.0073(17) 0.0058(16) -0.0216(17) C14 0.0460(19) 0.060(2) 0.0458(19) -0.0052(17) 0.0150(15) 0.0103(16) C15 0.055(2) 0.061(2) 0.0400(18) -0.0056(16) 0.0211(16) 0.0074(17) C16 0.061(2) 0.070(2) 0.0378(18) -0.0029(17) 0.0228(16) -0.0022(18) C17 0.050(2) 0.063(2) 0.053(2) -0.0102(18) 0.0077(16) 0.0254(18) C18 0.062(2) 0.0477(19) 0.0482(18) -0.0112(16) 0.0102(17) 0.0167(17) C19 0.067(2) 0.0448(19) 0.0387(17) -0.0130(15) 0.0098(16) 0.0100(16) C20 0.068(2) 0.058(2) 0.0319(17) -0.0105(16) 0.0110(16) 0.0043(18) C21 0.096(3) 0.055(2) 0.0254(17) -0.0089(15) 0.0101(18) -0.002(2) C22 0.103(3) 0.069(2) 0.0284(17) -0.0031(17) 0.0130(18) -0.008(2) C23 0.097(3) 0.072(3) 0.0321(19) 0.0007(17) 0.0200(19) -0.002(2) C24 0.067(2) 0.0403(17) 0.0302(16) -0.0110(14) 0.0047(15) 0.0062(16) C25 0.074(2) 0.0417(18) 0.0302(16) -0.0106(14) -0.0018(16) 0.0008(16) C26 0.090(3) 0.054(2) 0.0300(17) -0.0118(16) -0.0031(17) -0.005(2) C27 0.070(2) 0.0396(18) 0.0405(17) -0.0084(15) -0.0007(16) 0.0110(16) C28 0.068(2) 0.0349(17) 0.0426(17) -0.0073(14) 0.0004(16) 0.0027(16) C29 0.061(2) 0.0410(18) 0.0411(18) -0.0144(15) -0.0026(16) 0.0031(16) C30 0.071(2) 0.0402(18) 0.0345(17) -0.0140(14) -0.0087(16) 0.0005(16) C31 0.079(3) 0.0434(19) 0.048(2) -0.0098(16) -0.0207(19) 0.0052(18) C32 0.101(3) 0.057(2) 0.042(2) -0.0034(17) -0.029(2) 0.001(2) C33 0.100(3) 0.058(2) 0.0340(18) -0.0022(15) -0.018(2) -0.005(2) C34 0.064(2) 0.0434(19) 0.0527(19) -0.0123(15) -0.0054(17) -0.0017(17) C35 0.060(2) 0.052(2) 0.057(2) -0.0231(18) -0.0163(18) 0.0018(17) C36 0.085(3) 0.050(2) 0.065(2) -0.0189(18) -0.035(2) 0.012(2) C37 0.052(2) 0.058(2) 0.084(3) -0.027(2) -0.0162(19) 0.0024(17) C38 0.073(3) 0.103(3) 0.154(4) -0.072(3) -0.056(3) 0.019(3) C39 0.062(3) 0.059(2) 0.127(4) -0.033(2) 0.020(2) -0.0086(19) C40 0.054(2) 0.0465(19) 0.069(2) -0.0209(16) -0.0173(17) 0.0080(16) C41 0.0496(19) 0.0390(17) 0.0545(18) -0.0081(15) -0.0105(15) 0.0045(14) C42 0.0429(18) 0.0406(17) 0.0488(17) -0.0053(14) -0.0067(14) 0.0055(14) C43 0.0397(17) 0.0377(16) 0.0434(16) -0.0013(13) -0.0039(13) 0.0020(13) C44 0.0400(17) 0.0382(17) 0.0443(17) -0.0004(13) -0.0051(13) 0.0007(13) C45 0.0404(17) 0.0424(17) 0.0447(17) 0.0038(14) -0.0028(13) -0.0020(13) C46 0.0437(18) 0.0413(17) 0.0491(17) 0.0080(14) -0.0035(14) -0.0040(14) C47 0.0412(17) 0.0440(18) 0.0458(17) 0.0032(14) -0.0025(14) -0.0048(14) C48 0.0440(19) 0.060(2) 0.0430(17) 0.0044(15) -0.0035(14) -0.0052(15) C49 0.055(2) 0.050(2) 0.060(2) -0.0045(16) 0.0011(16) -0.0130(16) C50 0.088(4) 0.131(5) 0.105(4) -0.035(4) 0.031(3) 0.007(3) C51 0.155(8) 0.144(8) 0.102(6) 0.009(5) 0.042(5) 0.045(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C51 1.177(16) . ? O2 C51 1.271(12) . ? O3 C51 1.21(2) . ? C1 C2 1.381(4) . ? C1 C6 1.391(4) . ? C1 C47 1.525(4) . ? C2 C3 1.380(4) . ? C3 C4 1.406(4) . ? C3 C7 1.429(4) . ? C4 C10 1.410(4) . ? C4 C5 1.410(4) . ? C5 C6 1.388(4) . ? C5 C13 1.427(4) . ? C7 C8 1.334(4) . ? C8 C9 1.442(4) . ? C9 C14 1.395(4) . ? C9 C10 1.410(4) . ? C10 C11 1.412(4) . ? C11 C16 1.401(5) . ? C11 C12 1.428(5) . ? C12 C13 1.342(5) . ? C14 C17 1.420(5) . ? C14 C15 1.422(5) . ? C15 C20 1.409(5) . ? C15 C16 1.413(5) . ? C16 C23 1.431(5) . ? C17 C18 1.342(5) . ? C18 C19 1.445(5) . ? C19 C24 1.404(4) . ? C19 C20 1.420(5) . ? C20 C21 1.415(5) . ? C21 C26 1.402(5) . ? C21 C22 1.417(5) . ? C22 C23 1.334(5) . ? C24 C25 1.404(4) . ? C24 C27 1.432(4) . ? C25 C30 1.417(5) . ? C25 C26 1.431(5) . ? C26 C33 1.442(5) . ? C27 C28 1.344(5) . ? C28 C29 1.415(4) . ? C29 C34 1.388(4) . ? C29 C30 1.409(5) . ? C30 C31 1.414(5) . ? C31 C36 1.387(5) . ? C31 C32 1.424(5) . ? C32 C33 1.333(5) . ? C34 C35 1.376(4) . ? C35 C36 1.395(5) . ? C35 C37 1.523(5) . ? C37 C38 1.512(5) . ? C37 C39 1.519(6) . ? C37 C40 1.544(4) . ? C40 C41 1.522(4) . ? C41 C42 1.517(4) . ? C42 C43 1.502(4) . ? C43 C44 1.528(4) . ? C44 C45 1.520(4) . ? C45 C46 1.516(4) . ? C46 C47 1.548(4) . ? C47 C48 1.510(4) . ? C47 C49 1.522(4) . ? C50 C51 1.406(8) . ? 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 C2 C1 C6 117.0(3) . . ? C2 C1 C47 123.0(3) . . ? C6 C1 C47 119.7(3) . . ? C3 C2 C1 122.5(3) . . ? C2 C3 C4 119.7(3) . . ? C2 C3 C7 122.6(3) . . ? C4 C3 C7 117.3(3) . . ? C3 C4 C10 120.7(3) . . ? C3 C4 C5 118.4(3) . . ? C10 C4 C5 120.0(3) . . ? C6 C5 C4 119.0(3) . . ? C6 C5 C13 122.1(3) . . ? C4 C5 C13 118.5(3) . . ? C5 C6 C1 122.4(3) . . ? C8 C7 C3 121.5(3) . . ? C7 C8 C9 120.9(3) . . ? C14 C9 C10 118.9(3) . . ? C14 C9 C8 121.8(3) . . ? C10 C9 C8 117.5(3) . . ? C4 C10 C9 119.4(3) . . ? C4 C10 C11 119.7(3) . . ? C9 C10 C11 120.1(3) . . ? C16 C11 C10 118.9(3) . . ? C16 C11 C12 121.7(3) . . ? C10 C11 C12 117.5(3) . . ? C13 C12 C11 122.0(3) . . ? C12 C13 C5 120.1(3) . . ? C9 C14 C17 123.0(3) . . ? C9 C14 C15 118.9(3) . . ? C17 C14 C15 116.3(3) . . ? C20 C15 C16 118.8(3) . . ? C20 C15 C14 119.7(3) . . ? C16 C15 C14 119.4(3) . . ? C11 C16 C15 118.7(3) . . ? C11 C16 C23 123.4(3) . . ? C15 C16 C23 116.3(3) . . ? C18 C17 C14 121.4(3) . . ? C17 C18 C19 120.1(3) . . ? C24 C19 C20 119.1(3) . . ? C24 C19 C18 122.8(3) . . ? C20 C19 C18 116.4(3) . . ? C15 C20 C21 119.3(3) . . ? C15 C20 C19 119.3(3) . . ? C21 C20 C19 119.5(3) . . ? C26 C21 C20 119.1(3) . . ? C26 C21 C22 122.7(4) . . ? C20 C21 C22 116.8(4) . . ? C23 C22 C21 120.3(3) . . ? C22 C23 C16 120.8(3) . . ? C25 C24 C19 119.0(3) . . ? C25 C24 C27 117.2(3) . . ? C19 C24 C27 122.4(3) . . ? C24 C25 C30 119.9(3) . . ? C24 C25 C26 120.2(3) . . ? C30 C25 C26 119.2(3) . . ? C21 C26 C25 118.6(3) . . ? C21 C26 C33 122.8(3) . . ? C25 C26 C33 117.1(4) . . ? C28 C27 C24 121.6(3) . . ? C27 C28 C29 121.2(3) . . ? C34 C29 C30 119.3(3) . . ? C34 C29 C28 122.8(3) . . ? C30 C29 C28 117.6(3) . . ? C29 C30 C31 118.6(3) . . ? C29 C30 C25 120.3(3) . . ? C31 C30 C25 120.4(3) . . ? C36 C31 C30 118.8(3) . . ? C36 C31 C32 123.0(3) . . ? C30 C31 C32 117.9(4) . . ? C33 C32 C31 121.3(3) . . ? C32 C33 C26 121.7(3) . . ? C35 C34 C29 122.5(3) . . ? C34 C35 C36 117.0(3) . . ? C34 C35 C37 123.2(3) . . ? C36 C35 C37 119.5(3) . . ? C31 C36 C35 122.5(3) . . ? C38 C37 C39 107.9(4) . . ? C38 C37 C35 110.9(3) . . ? C39 C37 C35 111.7(3) . . ? C38 C37 C40 108.2(3) . . ? C39 C37 C40 110.2(3) . . ? C35 C37 C40 107.9(3) . . ? C41 C40 C37 116.2(3) . . ? C42 C41 C40 113.8(2) . . ? C43 C42 C41 113.0(2) . . ? C42 C43 C44 115.9(2) . . ? C45 C44 C43 114.1(2) . . ? C46 C45 C44 112.9(2) . . ? C45 C46 C47 117.1(2) . . ? C48 C47 C49 108.2(2) . . ? C48 C47 C1 112.3(3) . . ? C49 C47 C1 109.8(2) . . ? C48 C47 C46 109.4(2) . . ? C49 C47 C46 108.7(2) . . ? C1 C47 C46 108.3(2) . . ? O1 C51 O3 72.7(14) . . ? O1 C51 O2 65.9(11) . . ? O3 C51 O2 92.6(12) . . ? O1 C51 C50 131.2(10) . . ? O3 C51 C50 144.3(17) . . ? O2 C51 C50 120.2(12) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.185 _refine_diff_density_min -0.231 _refine_diff_density_rms 0.052 _iucr_refine_instructions_details ; TITL _UKS-06-100 CELL 0.71075 33.74570 16.81610 14.19460 90.000 90.000 90.000 ZERR 8 0.00540 0.00370 0.00310 0.000 0.000 0.000 LATT 1 SYMM .50-X, .50+Y, +Z SYMM +X, .50-Y, .50+Z SYMM .50-X, -Y, .50+Z SFAC C H O UNIT 408 376 8 SHEL 8.147180 0.825472 L.S. 5 FMAP 2 PLAN -25 TEMP -110.0 ACTA SIZE 0.200 0.200 0.200 OMIT 1 3 1 OMIT 3 2 1 OMIT 2 2 2 OMIT 4 2 0 OMIT 2 0 2 OMIT 3 3 1 SUMP 1.0 0.001 1.0 2 1.0 3 1.0 4 SIMU 0.05 0.1 1.7 C51 O1 SIMU 0.05 0.1 1.7 C51 O2 SIMU 0.05 0.1 1.7 C51 O3 WGHT 0.115800 FVAR 1.04203 0.27061 0.44151 0.28806 PART 1 O1 3 0.113340 0.421153 0.631377 21.00000 0.15596 0.14797 = 0.08570 0.01217 0.03101 0.05644 PART 2 O2 3 0.077173 0.408487 0.666158 31.00000 0.14084 0.12974 = 0.12945 -0.03844 -0.04591 0.00845 PART 3 O3 3 0.112614 0.482778 0.698956 41.00000 0.20251 0.09447 = 0.27567 -0.05569 -0.02906 0.01507 PART 0 C1 1 0.189859 0.563117 0.961129 11.00000 0.03912 0.04753 = 0.04253 0.00645 -0.00513 -0.00931 C2 1 0.207350 0.492187 0.987106 11.00000 0.03960 0.05599 = 0.03737 0.00436 -0.00647 -0.00890 AFIX 43 H2 2 0.208017 0.478291 1.051957 11.00000 -1.20000 AFIX 0 C3 1 0.223899 0.440728 0.922364 11.00000 0.03390 0.05538 = 0.04496 0.00301 -0.00695 -0.00838 C4 1 0.222603 0.459523 0.825865 11.00000 0.03302 0.05393 = 0.04265 0.00304 0.00031 -0.00610 C5 1 0.209543 0.535943 0.799165 11.00000 0.03844 0.05185 = 0.04310 0.00575 0.00142 -0.01672 C6 1 0.193538 0.585766 0.867251 11.00000 0.04559 0.04658 = 0.04986 0.01062 -0.00454 -0.01075 AFIX 43 H6 2 0.184775 0.637214 0.849074 11.00000 -1.20000 AFIX 0 C7 1 0.238425 0.363833 0.947603 11.00000 0.03891 0.05838 = 0.04996 0.00472 -0.01271 0.00113 AFIX 43 H7 2 0.244759 0.353107 1.011564 11.00000 -1.20000 AFIX 0 C8 1 0.243298 0.306729 0.883355 11.00000 0.04522 0.06236 = 0.05650 0.00254 -0.00694 0.00554 AFIX 43 H8 2 0.253174 0.256276 0.902209 11.00000 -1.20000 AFIX 0 C9 1 0.233775 0.320583 0.785723 11.00000 0.03752 0.06211 = 0.05250 -0.00341 0.01268 0.00328 C10 1 0.227808 0.399976 0.757064 11.00000 0.03379 0.06077 = 0.04559 0.00289 0.00714 -0.00529 C11 1 0.220445 0.417569 0.661356 11.00000 0.04330 0.06775 = 0.04192 0.00135 0.01553 -0.00628 C12 1 0.215135 0.499162 0.636398 11.00000 0.05979 0.06850 = 0.04237 0.01055 0.01281 -0.01968 AFIX 43 H12 2 0.215841 0.513763 0.571767 11.00000 -1.20000 AFIX 0 C13 1 0.209179 0.555815 0.701425 11.00000 0.05771 0.05861 = 0.04909 0.00730 0.00576 -0.02163 AFIX 43 H13 2 0.204714 0.609227 0.682383 11.00000 -1.20000 AFIX 0 C14 1 0.221490 0.259233 0.726356 11.00000 0.04597 0.06020 = 0.04583 -0.00517 0.01496 0.01031 C15 1 0.203774 0.278844 0.638443 11.00000 0.05522 0.06071 = 0.03999 -0.00564 0.02115 0.00739 C16 1 0.209100 0.355863 0.600739 11.00000 0.06102 0.06995 = 0.03776 -0.00291 0.02278 -0.00223 C17 1 0.216803 0.179476 0.757302 11.00000 0.05027 0.06264 = 0.05305 -0.01016 0.00775 0.02538 AFIX 43 H17 2 0.234800 0.158397 0.802301 11.00000 -1.20000 AFIX 0 C18 1 0.187492 0.133223 0.724345 11.00000 0.06241 0.04774 = 0.04823 -0.01121 0.01022 0.01672 AFIX 43 H18 2 0.184685 0.080306 0.746808 11.00000 -1.20000 AFIX 0 C19 1 0.160206 0.163794 0.654766 11.00000 0.06673 0.04481 = 0.03865 -0.01303 0.00978 0.00995 C20 1 0.173201 0.230705 0.602155 11.00000 0.06788 0.05757 = 0.03186 -0.01052 0.01095 0.00431 C21 1 0.149349 0.259943 0.527856 11.00000 0.09597 0.05508 = 0.02541 -0.00892 0.01011 -0.00176 C22 1 0.165428 0.322441 0.472916 11.00000 0.10304 0.06898 = 0.02835 -0.00311 0.01299 -0.00837 AFIX 43 H22 2 0.155846 0.331399 0.410887 11.00000 -1.20000 AFIX 0 C23 1 0.193949 0.368766 0.507837 11.00000 0.09665 0.07241 = 0.03208 0.00074 0.01997 -0.00203 AFIX 43 H23 2 0.204327 0.410828 0.470590 11.00000 -1.20000 AFIX 0 C24 1 0.119893 0.143270 0.653165 11.00000 0.06748 0.04034 = 0.03021 -0.01104 0.00470 0.00620 C25 1 0.093930 0.187335 0.596217 11.00000 0.07381 0.04165 = 0.03023 -0.01058 -0.00177 0.00084 C26 1 0.109214 0.238656 0.524521 11.00000 0.08962 0.05404 = 0.02999 -0.01183 -0.00306 -0.00513 C27 1 0.102540 0.091137 0.721392 11.00000 0.07035 0.03957 = 0.04046 -0.00842 -0.00072 0.01095 AFIX 43 H27 2 0.118843 0.053309 0.752517 11.00000 -1.20000 AFIX 0 C28 1 0.063745 0.094404 0.742487 11.00000 0.06758 0.03490 = 0.04263 -0.00729 0.00037 0.00273 AFIX 43 H28 2 0.053184 0.058762 0.787938 11.00000 -1.20000 AFIX 0 C29 1 0.038349 0.149969 0.698225 11.00000 0.06133 0.04101 = 0.04106 -0.01438 -0.00260 0.00311 C30 1 0.053109 0.191107 0.619174 11.00000 0.07134 0.04018 = 0.03453 -0.01397 -0.00870 0.00047 C31 1 0.027827 0.244982 0.571910 11.00000 0.07891 0.04340 = 0.04759 -0.00980 -0.02072 0.00517 C32 1 0.042518 0.283006 0.489360 11.00000 0.10068 0.05671 = 0.04188 -0.00335 -0.02881 0.00147 AFIX 43 H32 2 0.024720 0.311573 0.450072 11.00000 -1.20000 AFIX 0 C33 1 0.080734 0.279320 0.466115 11.00000 0.09996 0.05828 = 0.03398 -0.00216 -0.01758 -0.00474 AFIX 43 H33 2 0.089429 0.304109 0.409640 11.00000 -1.20000 AFIX 0 C34 1 0.001621 0.170732 0.734741 11.00000 0.06367 0.04342 = 0.05265 -0.01226 -0.00544 -0.00165 AFIX 43 H34 2 -0.008268 0.142171 0.787483 11.00000 -1.20000 AFIX 0 C35 1 -0.021011 0.231076 0.697499 11.00000 0.06025 0.05216 = 0.05701 -0.02315 -0.01634 0.00177 C36 1 -0.008471 0.263593 0.612168 11.00000 0.08466 0.04997 = 0.06534 -0.01887 -0.03478 0.01153 AFIX 43 H36 2 -0.025426 0.299858 0.580408 11.00000 -1.20000 AFIX 0 C37 1 -0.055833 0.268476 0.749420 11.00000 0.05176 0.05804 = 0.08368 -0.02749 -0.01622 0.00245 C38 1 -0.091695 0.274491 0.686004 11.00000 0.07288 0.10285 = 0.15354 -0.07193 -0.05572 0.01872 AFIX 137 H38A 2 -0.098444 0.221591 0.661887 11.00000 -1.20000 H38B 2 -0.085763 0.310020 0.633127 11.00000 -1.20000 H38C 2 -0.114128 0.295761 0.721886 11.00000 -1.20000 AFIX 0 C39 1 -0.067538 0.220264 0.835513 11.00000 0.06230 0.05863 = 0.12747 -0.03337 0.02013 -0.00864 AFIX 137 H39A 2 -0.075047 0.166424 0.816030 11.00000 -1.20000 H39B 2 -0.090043 0.245833 0.866918 11.00000 -1.20000 H39C 2 -0.045075 0.217425 0.879142 11.00000 -1.20000 AFIX 0 C40 1 -0.043646 0.353430 0.778820 11.00000 0.05448 0.04650 = 0.06938 -0.02094 -0.01731 0.00797 AFIX 23 H40A 2 -0.037561 0.384070 0.721049 11.00000 -1.20000 H40B 2 -0.066703 0.379131 0.809358 11.00000 -1.20000 AFIX 0 C41 1 -0.008359 0.359897 0.845142 11.00000 0.04959 0.03899 = 0.05445 -0.00814 -0.01049 0.00446 AFIX 23 H41A 2 -0.016149 0.339181 0.907745 11.00000 -1.20000 H41B 2 0.013311 0.325856 0.820979 11.00000 -1.20000 AFIX 0 C42 1 0.007119 0.444001 0.856717 11.00000 0.04287 0.04059 = 0.04876 -0.00532 -0.00675 0.00549 AFIX 23 H42A 2 0.015791 0.464211 0.794540 11.00000 -1.20000 H42B 2 -0.014697 0.478509 0.879151 11.00000 -1.20000 AFIX 0 C43 1 0.041127 0.449524 0.924666 11.00000 0.03974 0.03766 = 0.04344 -0.00130 -0.00393 0.00195 AFIX 23 H43A 2 0.060674 0.407865 0.908261 11.00000 -1.20000 H43B 2 0.031073 0.437480 0.988616 11.00000 -1.20000 AFIX 0 C44 1 0.062578 0.529491 0.927966 11.00000 0.04001 0.03824 = 0.04433 -0.00042 -0.00513 0.00071 AFIX 23 H44A 2 0.068889 0.546077 0.862749 11.00000 -1.20000 H44B 2 0.044455 0.569759 0.955028 11.00000 -1.20000 AFIX 0 C45 1 0.100635 0.528591 0.985242 11.00000 0.04037 0.04235 = 0.04470 0.00383 -0.00284 -0.00202 AFIX 23 H45A 2 0.094553 0.510862 1.050159 11.00000 -1.20000 H45B 2 0.119177 0.489582 0.957216 11.00000 -1.20000 AFIX 0 C46 1 0.120696 0.609189 0.989384 11.00000 0.04367 0.04127 = 0.04909 0.00795 -0.00348 -0.00403 AFIX 23 H46A 2 0.104300 0.644538 1.029275 11.00000 -1.20000 H46B 2 0.120723 0.631893 0.925034 11.00000 -1.20000 AFIX 0 C47 1 0.163703 0.611613 1.027266 11.00000 0.04121 0.04399 = 0.04584 0.00321 -0.00245 -0.00481 C48 1 0.164497 0.580255 1.126961 11.00000 0.04398 0.05952 = 0.04296 0.00436 -0.00347 -0.00522 AFIX 137 H48A 2 0.156535 0.524211 1.127142 11.00000 -1.20000 H48B 2 0.146098 0.611071 1.165955 11.00000 -1.20000 H48C 2 0.191372 0.585138 1.152471 11.00000 -1.20000 AFIX 0 C49 1 0.177648 0.697683 1.028868 11.00000 0.05453 0.04977 = 0.06011 -0.00450 0.00109 -0.01305 AFIX 137 H49A 2 0.205393 0.699741 1.049113 11.00000 -1.20000 H49B 2 0.161265 0.728216 1.072927 11.00000 -1.20000 H49C 2 0.175263 0.720507 0.965596 11.00000 -1.20000 AFIX 0 C50 1 0.120202 0.349581 0.772955 11.00000 0.08784 0.13120 = 0.10545 -0.03543 0.03098 0.00729 AFIX 137 H50A 2 0.096707 0.329463 0.805798 11.00000 -1.20000 H50B 2 0.139520 0.368796 0.819206 11.00000 -1.20000 H50C 2 0.132051 0.306708 0.735628 11.00000 -1.20000 AFIX 0 C51 1 0.109197 0.412369 0.713049 11.00000 0.15535 0.14444 = 0.10233 0.00858 0.04203 0.04539 HKLF 4 REM _UKS-06-100 REM R1 = 0.0765 for 3864 Fo > 4sig(Fo) and 0.1373 for all 7227 data REM 495 parameters refined using 19 restraints END WGHT 0.1158 0.0000 REM Highest difference peak 0.185, deepest hole -0.231, 1-sigma level 0.052 Q1 1 0.2563 0.5402 0.6613 11.00000 0.05 0.18 Q2 1 0.0993 -0.0070 0.9746 11.00000 0.05 0.18 Q3 1 0.0612 -0.0303 1.0205 11.00000 0.05 0.18 Q4 1 0.1172 0.0134 0.9121 11.00000 0.05 0.17 Q5 1 0.1064 -0.0453 0.9172 11.00000 0.05 0.17 Q6 1 0.1673 0.5275 0.7101 11.00000 0.05 0.17 Q7 1 0.0065 0.4671 0.7961 11.00000 0.05 0.16 Q8 1 -0.0971 0.2642 0.8100 11.00000 0.05 0.16 Q9 1 0.2791 0.3379 0.8824 11.00000 0.05 0.16 Q10 1 -0.0011 0.4960 0.8251 11.00000 0.05 0.16 Q11 1 0.0786 0.4676 0.7001 11.00000 0.05 0.16 Q12 1 0.0717 0.4197 0.7417 11.00000 0.05 0.16 Q13 1 0.0635 0.3567 0.6785 11.00000 0.05 0.16 Q14 1 0.0812 -0.0642 0.9225 11.00000 0.05 0.15 Q15 1 0.2660 0.2782 0.7027 11.00000 0.05 0.15 Q16 1 0.0391 0.0048 1.0803 11.00000 0.05 0.15 Q17 1 0.1892 0.6638 1.1485 11.00000 0.05 0.15 Q18 1 0.0795 0.3421 0.4943 11.00000 0.05 0.15 Q19 1 0.0290 0.0024 1.1178 11.00000 0.05 0.15 Q20 1 0.2469 0.3550 0.4660 11.00000 0.05 0.15 Q21 1 0.1397 0.6244 0.8539 11.00000 0.05 0.14 Q22 1 0.1253 0.5559 0.8590 11.00000 0.05 0.14 Q23 1 0.1894 0.6200 1.2035 11.00000 0.05 0.14 Q24 1 0.0727 0.3213 0.5531 11.00000 0.05 0.14 Q25 1 0.1534 -0.0666 0.9230 11.00000 0.05 0.14 ; _database_code_depnum_ccdc_archive 'CCDC 908264'