data_2007sot0390 _chemical_compound_source 'Huma Aslam Bhatti' loop_ _publ_author_name 'Mark Light' 'Huma Aslam Bhatti' 'Jeremy Kilburn' _journal_coden_Cambridge 1078 _journal_year 2007 _journal_name_full 'Private Communication ' _database_code_CSD 7SOT0390 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H40 O6' _chemical_formula_weight 652.75 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 _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.7508(2) _cell_length_b 9.7835(2) _cell_length_c 21.9581(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.4920(10) _cell_angle_gamma 90.00 _cell_volume 3380.50(10) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 8116 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'Needle' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9651 _exptl_absorpt_correction_T_max 0.9975 _exptl_absorpt_process_details ; SADABS V2.10 (Sheldrick, G.M., 2003) ; _exptl_special_details ; SADABS was used to perform the Absorption correction Parameter refinement on 32091 reflections reduced R(int) from 0.1330 to 0.0619 Ratio of minimum to maximum apparent transmission: 0.857776 The given Tmin and Tmax were generated using the SHELX SIZE command ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker Nonius FR591 Rotating Anode' _diffrn_radiation_monochromator '10cm confocal mirrors' _diffrn_measurement_device_type 'Bruker-Nonius CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans to fill the asymmetric unit' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41608 _diffrn_reflns_av_R_equivalents 0.0720 _diffrn_reflns_av_sigmaI/netI 0.0627 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7748 _reflns_number_gt 5360 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CAMERON (Watkin, et al., 1993)' _computing_publication_material 'WINGX (Farrugia, 1998)' _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^)+(0.0363P)^2^+7.3826P] 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 7748 _refine_ls_number_parameters 444 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1246 _refine_ls_R_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.1796 _refine_ls_wR_factor_gt 0.1560 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.53537(19) -0.1253(3) 0.32515(13) 0.0268(6) Uani 1 1 d . . . H1 H 0.5158 -0.2151 0.3160 0.032 Uiso 1 1 calc R . . C2 C 0.5923(2) -0.1043(3) 0.37418(14) 0.0329(7) Uani 1 1 d . . . H2 H 0.6124 -0.1800 0.3978 0.039 Uiso 1 1 calc R . . C3 C 0.6201(2) 0.0259(3) 0.38895(14) 0.0311(7) Uani 1 1 d . . . H3 H 0.6586 0.0401 0.4228 0.037 Uiso 1 1 calc R . . C4 C 0.59110(18) 0.1362(3) 0.35376(14) 0.0269(6) Uani 1 1 d . . . H4 H 0.6096 0.2262 0.3637 0.032 Uiso 1 1 calc R . . C5 C 0.53529(18) 0.1145(3) 0.30418(13) 0.0242(6) Uani 1 1 d . . . H5 H 0.5162 0.1898 0.2799 0.029 Uiso 1 1 calc R . . C6 C 0.50685(16) -0.0168(3) 0.28954(12) 0.0200(6) Uani 1 1 d . . . C7 C 0.44878(17) -0.0398(3) 0.23421(13) 0.0233(6) Uani 1 1 d . . . H7A H 0.4794 -0.0211 0.1967 0.028 Uiso 1 1 calc R . . H7B H 0.4291 -0.1359 0.2329 0.028 Uiso 1 1 calc R . . C8 C 0.32386(16) 0.0628(3) 0.18684(12) 0.0196(6) Uani 1 1 d . . . C9 C 0.33261(17) -0.0127(3) 0.13373(12) 0.0219(6) Uani 1 1 d . . . H9 H 0.3764 -0.0791 0.1317 0.026 Uiso 1 1 calc R . . C10 C 0.27703(17) 0.0094(3) 0.08367(13) 0.0222(6) Uani 1 1 d . . . C11 C 0.21259(17) 0.1072(3) 0.08741(12) 0.0207(6) Uani 1 1 d . . . C12 C 0.20395(17) 0.1780(3) 0.14092(12) 0.0209(6) Uani 1 1 d . . . H12 H 0.1594 0.2430 0.1433 0.025 Uiso 1 1 calc R . . C13 C 0.25834(17) 0.1577(3) 0.19169(12) 0.0201(6) Uani 1 1 d . . . C14 C 0.35316(18) -0.1462(3) 0.02217(13) 0.0253(6) Uani 1 1 d . . . H14A H 0.3485 -0.2267 0.0491 0.030 Uiso 1 1 calc R . . H14B H 0.4064 -0.0972 0.0338 0.030 Uiso 1 1 calc R . . C15 C 0.35454(17) -0.1913(3) -0.04320(13) 0.0235(6) Uani 1 1 d . . . C16 C 0.3820(2) -0.1022(3) -0.08740(14) 0.0327(7) Uani 1 1 d . . . H16 H 0.4010 -0.0133 -0.0760 0.039 Uiso 1 1 calc R . . C17 C 0.3818(2) -0.1415(4) -0.14796(15) 0.0366(8) Uani 1 1 d . . . H17 H 0.3992 -0.0788 -0.1780 0.044 Uiso 1 1 calc R . . C18 C 0.3565(2) -0.2720(3) -0.16485(14) 0.0330(7) Uani 1 1 d . . . H18 H 0.3581 -0.3001 -0.2062 0.040 Uiso 1 1 calc R . . C19 C 0.3290(2) -0.3608(3) -0.12129(15) 0.0366(8) Uani 1 1 d . . . H19 H 0.3111 -0.4504 -0.1326 0.044 Uiso 1 1 calc R . . C20 C 0.3275(2) -0.3198(3) -0.06086(14) 0.0342(7) Uani 1 1 d . . . H20 H 0.3075 -0.3813 -0.0312 0.041 Uiso 1 1 calc R . . C21 C 0.10659(18) 0.2399(3) 0.03393(14) 0.0271(6) Uani 1 1 d . . . H21A H 0.0641 0.2311 0.0650 0.041 Uiso 1 1 calc R . . H21B H 0.0778 0.2472 -0.0064 0.041 Uiso 1 1 calc R . . H21C H 0.1409 0.3220 0.0420 0.041 Uiso 1 1 calc R . . C22 C 0.24740(18) 0.2370(3) 0.25004(13) 0.0210(6) Uani 1 1 d . . . H22A H 0.1996 0.3018 0.2434 0.025 Uiso 1 1 calc R . . H22B H 0.2994 0.2917 0.2588 0.025 Uiso 1 1 calc R . . C23 C 0.23049(17) 0.1505(3) 0.30581(12) 0.0194(6) Uani 1 1 d . . . C24 C 0.28825(17) 0.1529(3) 0.35576(12) 0.0214(6) Uani 1 1 d . . . H24 H 0.3373 0.2091 0.3542 0.026 Uiso 1 1 calc R . . C25 C 0.27633(17) 0.0757(3) 0.40772(12) 0.0212(6) Uani 1 1 d . . . C26 C 0.20516(17) -0.0097(3) 0.40977(12) 0.0198(6) Uani 1 1 d . . . C27 C 0.14692(17) -0.0132(3) 0.36048(13) 0.0220(6) Uani 1 1 d . . . H27 H 0.0984 -0.0707 0.3617 0.026 Uiso 1 1 calc R . . C28 C 0.15936(17) 0.0675(3) 0.30923(12) 0.0203(6) Uani 1 1 d . . . C29 C 0.03369(18) -0.0274(3) 0.25985(13) 0.0246(6) Uani 1 1 d . . . H29A H -0.0025 -0.0134 0.2951 0.030 Uiso 1 1 calc R . . H29B H 0.0580 -0.1207 0.2624 0.030 Uiso 1 1 calc R . . C30 C -0.01794(18) -0.0103(3) 0.20124(13) 0.0240(6) Uani 1 1 d . . . C31 C 0.0184(2) -0.0281(3) 0.14550(15) 0.0312(7) Uani 1 1 d . . . H31 H 0.0769 -0.0510 0.1443 0.037 Uiso 1 1 calc R . . C32 C -0.0295(2) -0.0130(3) 0.09156(15) 0.0362(8) Uani 1 1 d . . . H32 H -0.0037 -0.0257 0.0537 0.043 Uiso 1 1 calc R . . C33 C -0.1141(2) 0.0202(3) 0.09261(16) 0.0388(8) Uani 1 1 d . . . H33 H -0.1467 0.0301 0.0555 0.047 Uiso 1 1 calc R . . C34 C -0.1517(2) 0.0392(3) 0.14776(17) 0.0384(8) Uani 1 1 d . . . H34 H -0.2102 0.0629 0.1486 0.046 Uiso 1 1 calc R . . C35 C -0.10340(19) 0.0232(3) 0.20242(15) 0.0297(7) Uani 1 1 d . . . H35 H -0.1292 0.0354 0.2403 0.036 Uiso 1 1 calc R . . C36 C 0.4025(2) 0.1600(5) 0.45735(16) 0.0585(13) Uani 1 1 d . . . H36A H 0.4370 0.1329 0.4233 0.088 Uiso 1 1 calc R . . H36B H 0.4363 0.1507 0.4957 0.088 Uiso 1 1 calc R . . H36C H 0.3846 0.2553 0.4521 0.088 Uiso 1 1 calc R . . C37 C 0.12330(18) -0.1646(3) 0.46899(13) 0.0252(6) Uani 1 1 d . . . H37A H 0.1270 -0.2489 0.4444 0.030 Uiso 1 1 calc R . . H37B H 0.0719 -0.1133 0.4548 0.030 Uiso 1 1 calc R . . C38 C 0.11856(18) -0.1997(3) 0.53527(13) 0.0230(6) Uani 1 1 d . . . C39 C 0.18991(19) -0.2466(3) 0.56890(14) 0.0293(7) Uani 1 1 d . . . H39 H 0.2421 -0.2592 0.5495 0.035 Uiso 1 1 calc R . . C40 C 0.1851(2) -0.2748(3) 0.63054(15) 0.0312(7) Uani 1 1 d . . . H40 H 0.2343 -0.3045 0.6533 0.037 Uiso 1 1 calc R . . C41 C 0.10879(19) -0.2598(3) 0.65910(14) 0.0284(7) Uani 1 1 d . . . H41 H 0.1055 -0.2795 0.7013 0.034 Uiso 1 1 calc R . . C42 C 0.03731(19) -0.2160(3) 0.62557(14) 0.0273(7) Uani 1 1 d . . . H42 H -0.0154 -0.2072 0.6447 0.033 Uiso 1 1 calc R . . C43 C 0.04254(18) -0.1848(3) 0.56428(14) 0.0256(6) Uani 1 1 d . . . H43 H -0.0065 -0.1529 0.5419 0.031 Uiso 1 1 calc R . . O1 O 0.37778(12) 0.0503(2) 0.23781(9) 0.0242(4) Uani 1 1 d . . . O2 O 0.28123(12) -0.0572(2) 0.02871(9) 0.0261(5) Uani 1 1 d . . . O3 O 0.16030(12) 0.1226(2) 0.03566(9) 0.0269(5) Uani 1 1 d . . . O4 O 0.10072(12) 0.0726(2) 0.26046(9) 0.0242(4) Uani 1 1 d . . . O5 O 0.19791(12) -0.0823(2) 0.46253(9) 0.0241(4) Uani 1 1 d . . . O6 O 0.32964(12) 0.0744(2) 0.45887(9) 0.0286(5) Uani 1 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 C1 0.0358(16) 0.0206(14) 0.0242(15) 0.0005(12) 0.0023(13) -0.0004(13) C2 0.0436(18) 0.0280(16) 0.0262(16) 0.0051(13) -0.0079(14) 0.0108(14) C3 0.0321(16) 0.0365(18) 0.0243(16) -0.0058(13) -0.0053(13) 0.0051(14) C4 0.0255(14) 0.0243(15) 0.0309(16) -0.0053(13) -0.0009(12) -0.0014(12) C5 0.0248(14) 0.0214(14) 0.0262(15) 0.0016(12) -0.0014(12) 0.0037(12) C6 0.0165(12) 0.0235(14) 0.0202(14) -0.0015(11) 0.0038(10) 0.0007(11) C7 0.0191(13) 0.0280(15) 0.0228(15) -0.0034(12) 0.0004(11) 0.0015(12) C8 0.0190(13) 0.0224(14) 0.0175(13) 0.0024(11) 0.0008(10) -0.0023(11) C9 0.0208(13) 0.0240(14) 0.0208(14) -0.0017(11) 0.0020(11) 0.0038(12) C10 0.0223(13) 0.0253(15) 0.0192(14) 0.0007(11) 0.0039(11) -0.0007(12) C11 0.0198(13) 0.0251(14) 0.0172(13) 0.0048(11) -0.0002(10) -0.0010(11) C12 0.0201(13) 0.0223(14) 0.0205(14) 0.0020(11) 0.0032(11) 0.0037(11) C13 0.0217(13) 0.0207(14) 0.0182(13) 0.0009(11) 0.0042(11) -0.0012(11) C14 0.0237(14) 0.0290(16) 0.0234(15) -0.0022(12) 0.0025(11) 0.0088(12) C15 0.0237(14) 0.0259(15) 0.0210(14) -0.0018(12) 0.0019(11) 0.0044(12) C16 0.0373(17) 0.0305(17) 0.0306(17) -0.0053(14) 0.0063(14) -0.0072(14) C17 0.0437(19) 0.0381(19) 0.0287(17) 0.0018(14) 0.0108(15) -0.0105(16) C18 0.0407(18) 0.0351(18) 0.0237(16) -0.0066(13) 0.0083(13) -0.0036(15) C19 0.051(2) 0.0271(17) 0.0317(18) -0.0064(14) 0.0037(15) -0.0108(15) C20 0.050(2) 0.0274(16) 0.0260(16) 0.0021(13) 0.0090(14) -0.0064(15) C21 0.0237(14) 0.0301(16) 0.0272(16) 0.0039(13) -0.0020(12) 0.0064(13) C22 0.0217(13) 0.0204(13) 0.0211(13) -0.0011(11) 0.0014(10) -0.0004(11) C23 0.0208(13) 0.0183(13) 0.0196(14) -0.0017(11) 0.0049(11) 0.0020(11) C24 0.0199(13) 0.0240(14) 0.0205(14) -0.0015(11) 0.0026(11) -0.0016(11) C25 0.0181(12) 0.0285(15) 0.0171(13) -0.0043(11) 0.0010(10) -0.0014(12) C26 0.0217(13) 0.0214(14) 0.0166(13) -0.0004(11) 0.0038(11) 0.0004(11) C27 0.0191(13) 0.0233(14) 0.0238(15) -0.0020(11) 0.0029(11) -0.0024(11) C28 0.0202(13) 0.0196(14) 0.0212(14) -0.0051(11) 0.0023(11) 0.0004(11) C29 0.0244(14) 0.0237(15) 0.0256(15) 0.0000(12) -0.0002(12) -0.0035(12) C30 0.0276(15) 0.0185(14) 0.0255(15) -0.0003(11) -0.0042(12) -0.0053(12) C31 0.0311(16) 0.0263(16) 0.0364(18) -0.0032(14) 0.0021(13) -0.0069(13) C32 0.052(2) 0.0301(17) 0.0260(17) 0.0010(13) 0.0002(15) -0.0108(16) C33 0.055(2) 0.0290(17) 0.0305(18) 0.0032(14) -0.0191(16) -0.0103(16) C34 0.0316(17) 0.0254(17) 0.057(2) 0.0010(16) -0.0080(16) -0.0032(14) C35 0.0329(16) 0.0235(15) 0.0329(17) -0.0004(13) 0.0034(13) -0.0031(13) C36 0.044(2) 0.101(4) 0.0297(19) 0.018(2) -0.0143(16) -0.043(2) C37 0.0236(14) 0.0266(16) 0.0256(15) 0.0033(12) 0.0054(11) -0.0035(12) C38 0.0257(14) 0.0190(14) 0.0246(15) 0.0007(11) 0.0048(11) -0.0013(12) C39 0.0235(14) 0.0334(17) 0.0317(17) 0.0047(14) 0.0105(12) 0.0013(13) C40 0.0299(16) 0.0318(17) 0.0321(17) 0.0083(14) 0.0028(13) 0.0011(14) C41 0.0355(16) 0.0262(16) 0.0237(15) 0.0016(12) 0.0048(13) -0.0019(13) C42 0.0285(15) 0.0256(15) 0.0286(16) -0.0002(12) 0.0119(12) -0.0017(13) C43 0.0232(14) 0.0224(15) 0.0315(16) 0.0019(12) 0.0042(12) -0.0004(12) O1 0.0218(10) 0.0302(11) 0.0203(10) -0.0053(8) -0.0013(8) 0.0088(9) O2 0.0249(10) 0.0340(12) 0.0192(10) -0.0049(9) -0.0006(8) 0.0069(9) O3 0.0273(10) 0.0341(12) 0.0190(10) 0.0003(9) -0.0027(8) 0.0078(9) O4 0.0222(10) 0.0291(11) 0.0209(10) 0.0025(8) -0.0034(8) -0.0075(9) O5 0.0233(10) 0.0299(11) 0.0193(10) 0.0046(8) 0.0024(8) -0.0058(9) O6 0.0237(10) 0.0410(13) 0.0206(10) 0.0036(9) -0.0026(8) -0.0093(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.382(4) . ? C1 C2 1.386(4) . ? C2 C3 1.380(5) . ? C3 C4 1.393(4) . ? C4 C5 1.386(4) . ? C5 C6 1.393(4) . ? C6 C7 1.506(4) . ? C7 O1 1.429(3) . ? C8 O1 1.381(3) . ? C8 C9 1.392(4) . ? C8 C13 1.395(4) . ? C9 C10 1.392(4) . ? C10 O2 1.376(3) . ? C10 C11 1.400(4) . ? C11 C12 1.376(4) . ? C11 O3 1.382(3) . ? C12 C13 1.391(4) . ? C13 C22 1.515(4) . ? C14 O2 1.441(3) . ? C14 C15 1.503(4) . ? C15 C20 1.378(4) . ? C15 C16 1.387(4) . ? C16 C17 1.384(4) . ? C17 C18 1.383(5) . ? C18 C19 1.376(5) . ? C19 C20 1.388(4) . ? C21 O3 1.425(3) . ? C22 C23 1.522(4) . ? C23 C28 1.388(4) . ? C23 C24 1.394(4) . ? C24 C25 1.388(4) . ? C25 O6 1.373(3) . ? C25 C26 1.400(4) . ? C26 O5 1.368(3) . ? C26 C27 1.388(4) . ? C27 C28 1.395(4) . ? C28 O4 1.384(3) . ? C29 O4 1.439(3) . ? C29 C30 1.502(4) . ? C30 C35 1.387(4) . ? C30 C31 1.384(4) . ? C31 C32 1.384(5) . ? C32 C33 1.372(5) . ? C33 C34 1.384(5) . ? C34 C35 1.402(5) . ? C36 O6 1.423(4) . ? C37 O5 1.437(3) . ? C37 C38 1.500(4) . ? C38 C43 1.388(4) . ? C38 C39 1.395(4) . ? C39 C40 1.387(4) . ? C40 C41 1.388(4) . ? C41 C42 1.386(4) . ? C42 C43 1.386(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 120.6(3) . . ? C3 C2 C1 120.5(3) . . ? C2 C3 C4 119.5(3) . . ? C5 C4 C3 119.9(3) . . ? C4 C5 C6 120.6(3) . . ? C1 C6 C5 119.0(3) . . ? C1 C6 C7 120.9(3) . . ? C5 C6 C7 120.1(3) . . ? O1 C7 C6 108.2(2) . . ? O1 C8 C9 123.5(2) . . ? O1 C8 C13 115.4(2) . . ? C9 C8 C13 121.2(2) . . ? C8 C9 C10 119.8(3) . . ? O2 C10 C9 124.5(2) . . ? O2 C10 C11 116.0(2) . . ? C9 C10 C11 119.5(3) . . ? C12 C11 O3 124.7(2) . . ? C12 C11 C10 119.5(2) . . ? O3 C11 C10 115.7(2) . . ? C11 C12 C13 122.1(3) . . ? C12 C13 C8 117.8(2) . . ? C12 C13 C22 121.1(2) . . ? C8 C13 C22 121.2(2) . . ? O2 C14 C15 108.5(2) . . ? C20 C15 C16 118.6(3) . . ? C20 C15 C14 121.3(3) . . ? C16 C15 C14 120.1(3) . . ? C17 C16 C15 120.6(3) . . ? C18 C17 C16 120.2(3) . . ? C19 C18 C17 119.5(3) . . ? C18 C19 C20 120.1(3) . . ? C15 C20 C19 121.0(3) . . ? C13 C22 C23 115.2(2) . . ? C28 C23 C24 117.9(2) . . ? C28 C23 C22 122.6(2) . . ? C24 C23 C22 119.5(2) . . ? C25 C24 C23 122.0(3) . . ? O6 C25 C24 125.3(2) . . ? O6 C25 C26 115.5(2) . . ? C24 C25 C26 119.2(2) . . ? O5 C26 C27 124.8(2) . . ? O5 C26 C25 115.7(2) . . ? C27 C26 C25 119.5(3) . . ? C26 C27 C28 120.2(3) . . ? O4 C28 C23 116.7(2) . . ? O4 C28 C27 122.2(2) . . ? C23 C28 C27 121.1(3) . . ? O4 C29 C30 107.6(2) . . ? C35 C30 C31 119.0(3) . . ? C35 C30 C29 120.0(3) . . ? C31 C30 C29 121.0(3) . . ? C32 C31 C30 120.8(3) . . ? C33 C32 C31 120.3(3) . . ? C32 C33 C34 120.0(3) . . ? C33 C34 C35 119.8(3) . . ? C30 C35 C34 120.1(3) . . ? O5 C37 C38 107.4(2) . . ? C43 C38 C39 118.9(3) . . ? C43 C38 C37 120.1(3) . . ? C39 C38 C37 121.0(2) . . ? C40 C39 C38 120.3(3) . . ? C41 C40 C39 120.4(3) . . ? C42 C41 C40 119.5(3) . . ? C41 C42 C43 120.2(3) . . ? C38 C43 C42 120.8(3) . . ? C8 O1 C7 117.7(2) . . ? C10 O2 C14 116.2(2) . . ? C11 O3 C21 116.2(2) . . ? C28 O4 C29 116.5(2) . . ? C26 O5 C37 118.2(2) . . ? C25 O6 C36 116.2(2) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.413 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.065