# Electronic Supplementary Material (ESI) for Polymer Chemistry # 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_sg071 #TrackingRef '19537_web_deposit_cif_file_0_IliaKorobkov_1366123142.sg071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H51 Al O2' _chemical_formula_weight 494.71 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9975(11) _cell_length_b 12.3835(11) _cell_length_c 13.3184(12) _cell_angle_alpha 65.237(4) _cell_angle_beta 75.393(4) _cell_angle_gamma 69.574(4) _cell_volume 1531.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 9916 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.073 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9707 _exptl_absorpt_correction_T_max 0.9768 _exptl_absorpt_process_details 'SADABS, Bruker (2003)' _exptl_special_details ; Data collection is performed with four batch runs at phi = 0.00 deg (600 frames), at phi = 90.00 deg (600 frames), at phi = 180.00 deg (600 frames), and at phi = 270.00 deg (600 frames). A fifth batch run is collected at phi = 0.00 deg (50 frames) to monitor crystal and diffractometer stability. Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 200(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24101 _diffrn_reflns_av_R_equivalents 0.0201 _diffrn_reflns_av_sigmaI/netI 0.0190 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.38 _reflns_number_total 7448 _reflns_number_gt 6223 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II, Bruker (2009)' _computing_cell_refinement 'APEX II, Bruker (2009)' _computing_data_reduction 'XPREP, Bruker (2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, Bruker (2004)' _computing_publication_material 'SHELXTL, Bruker (2004)' _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^)+(0.1028P)^2^+0.5326P] 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 7448 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1718 _refine_ls_wR_factor_gt 0.1566 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.80550(4) 0.88949(3) 0.31212(3) 0.02829(13) Uani 1 1 d . . . O1 O 0.79895(10) 0.78807(9) 0.26069(9) 0.0332(2) Uani 1 1 d . . . O2 O 0.83409(10) 1.01942(9) 0.21182(9) 0.0337(2) Uani 1 1 d . . . C1 C 0.80533(14) 0.66544(12) 0.29718(11) 0.0282(3) Uani 1 1 d . . . C2 C 0.68929(14) 0.63107(13) 0.31706(13) 0.0334(3) Uani 1 1 d . . . C3 C 0.69911(16) 0.50503(14) 0.35800(13) 0.0369(3) Uani 1 1 d . . . H3A H 0.6215 0.4803 0.3743 0.044 Uiso 1 1 calc R . . C4 C 0.81713(16) 0.41445(13) 0.37591(12) 0.0353(3) Uani 1 1 d . . . C5 C 0.92947(15) 0.45185(13) 0.34912(12) 0.0336(3) Uani 1 1 d . . . H5A H 1.0113 0.3905 0.3584 0.040 Uiso 1 1 calc R . . C6 C 0.92775(14) 0.57615(12) 0.30891(11) 0.0295(3) Uani 1 1 d . . . C7 C 0.55576(16) 0.72671(17) 0.29219(19) 0.0500(4) Uani 1 1 d . . . C8 C 0.5655(2) 0.81631(18) 0.1700(2) 0.0637(6) Uani 1 1 d . . . H8A H 0.6315 0.8588 0.1570 0.095 Uiso 1 1 calc R . . H8B H 0.4806 0.8774 0.1548 0.095 Uiso 1 1 calc R . . H8C H 0.5908 0.7697 0.1205 0.095 Uiso 1 1 calc R . . C9 C 0.5084(2) 0.7948(3) 0.3736(3) 0.0765(8) Uani 1 1 d . . . H9A H 0.5734 0.8351 0.3684 0.115 Uiso 1 1 calc R . . H9B H 0.4963 0.7355 0.4497 0.115 Uiso 1 1 calc R . . H9C H 0.4251 0.8575 0.3550 0.115 Uiso 1 1 calc R . . C10 C 0.44970(19) 0.6657(2) 0.3055(3) 0.0724(7) Uani 1 1 d . . . H10A H 0.3665 0.7295 0.2892 0.109 Uiso 1 1 calc R . . H10B H 0.4397 0.6069 0.3821 0.109 Uiso 1 1 calc R . . H10C H 0.4752 0.6218 0.2537 0.109 Uiso 1 1 calc R . . C11 C 0.8223(2) 0.27935(14) 0.41937(15) 0.0470(4) Uani 1 1 d . . . H11A H 0.9132 0.2288 0.4265 0.071 Uiso 1 1 calc R . . H11B H 0.7876 0.2637 0.3674 0.071 Uiso 1 1 calc R . . H11C H 0.7697 0.2578 0.4925 0.071 Uiso 1 1 calc R . . C12 C 1.05776(15) 0.61097(14) 0.27380(14) 0.0383(3) Uani 1 1 d . . . C13 C 1.1760(2) 0.4969(2) 0.3011(4) 0.1038(13) Uani 1 1 d . . . H13A H 1.1766 0.4425 0.2646 0.156 Uiso 1 1 calc R . . H13B H 1.1705 0.4521 0.3820 0.156 Uiso 1 1 calc R . . H13C H 1.2565 0.5229 0.2744 0.156 Uiso 1 1 calc R . . C14 C 1.0718(2) 0.6842(3) 0.14824(18) 0.0671(6) Uani 1 1 d . . . H14A H 1.0673 0.6347 0.1086 0.101 Uiso 1 1 calc R . . H14B H 1.1562 0.7034 0.1247 0.101 Uiso 1 1 calc R . . H14C H 1.0009 0.7613 0.1309 0.101 Uiso 1 1 calc R . . C15 C 1.06508(19) 0.6890(2) 0.33485(17) 0.0541(5) Uani 1 1 d . . . H15A H 0.9915 0.7641 0.3204 0.081 Uiso 1 1 calc R . . H15B H 1.1475 0.7119 0.3080 0.081 Uiso 1 1 calc R . . H15C H 1.0609 0.6410 0.4151 0.081 Uiso 1 1 calc R . . C16 C 0.82857(13) 1.14118(11) 0.17914(11) 0.0268(3) Uani 1 1 d . . . C17 C 0.70909(14) 1.23331(13) 0.15383(12) 0.0304(3) Uani 1 1 d . . . C18 C 0.70778(15) 1.35636(13) 0.12200(12) 0.0336(3) Uani 1 1 d . . . H18A H 0.6277 1.4190 0.1061 0.040 Uiso 1 1 calc R . . C19 C 0.81788(15) 1.39091(12) 0.11258(12) 0.0323(3) Uani 1 1 d . . . C20 C 0.93435(15) 1.29866(12) 0.13465(12) 0.0318(3) Uani 1 1 d . . . H20A H 1.0109 1.3216 0.1277 0.038 Uiso 1 1 calc R . . C21 C 0.94405(14) 1.17370(12) 0.16669(11) 0.0293(3) Uani 1 1 d . . . C22 C 0.58349(16) 1.20432(15) 0.15475(15) 0.0434(4) Uani 1 1 d . . . C23 C 0.6081(3) 1.1390(2) 0.0726(2) 0.0730(7) Uani 1 1 d . . . H23A H 0.6792 1.0623 0.0938 0.109 Uiso 1 1 calc R . . H23B H 0.6325 1.1936 -0.0029 0.109 Uiso 1 1 calc R . . H23C H 0.5284 1.1194 0.0744 0.109 Uiso 1 1 calc R . . C24 C 0.5344(2) 1.1254(3) 0.2696(2) 0.0907(10) Uani 1 1 d . . . H24A H 0.5181 1.1677 0.3215 0.136 Uiso 1 1 calc R . . H24B H 0.6003 1.0455 0.2951 0.136 Uiso 1 1 calc R . . H24C H 0.4530 1.1117 0.2667 0.136 Uiso 1 1 calc R . . C25 C 0.4702(2) 1.3214(2) 0.1164(3) 0.0880(10) Uani 1 1 d . . . H25A H 0.4496 1.3668 0.1664 0.132 Uiso 1 1 calc R . . H25B H 0.3930 1.2980 0.1180 0.132 Uiso 1 1 calc R . . H25C H 0.4954 1.3740 0.0403 0.132 Uiso 1 1 calc R . . C26 C 0.81341(19) 1.52491(14) 0.07505(15) 0.0435(4) Uani 1 1 d . . . H26A H 0.7238 1.5767 0.0632 0.065 Uiso 1 1 calc R . . H26B H 0.8717 1.5476 0.0052 0.065 Uiso 1 1 calc R . . H26C H 0.8419 1.5376 0.1323 0.065 Uiso 1 1 calc R . . C27 C 1.07784(15) 1.07744(13) 0.18533(14) 0.0385(3) Uani 1 1 d . . . C28 C 1.11227(18) 1.00367(17) 0.10940(17) 0.0515(4) Uani 1 1 d . . . H28A H 1.0439 0.9634 0.1238 0.077 Uiso 1 1 calc R . . H28B H 1.1962 0.9407 0.1245 0.077 Uiso 1 1 calc R . . H28C H 1.1188 1.0597 0.0313 0.077 Uiso 1 1 calc R . . C29 C 1.07846(17) 0.99195(15) 0.30910(15) 0.0449(4) Uani 1 1 d . . . H29A H 1.0097 0.9501 0.3311 0.067 Uiso 1 1 calc R . . H29B H 1.0624 1.0413 0.3549 0.067 Uiso 1 1 calc R . . H29C H 1.1637 0.9301 0.3199 0.067 Uiso 1 1 calc R . . C30 C 1.18854(18) 1.13821(18) 0.1585(2) 0.0629(6) Uani 1 1 d . . . H30A H 1.1933 1.1937 0.0801 0.094 Uiso 1 1 calc R . . H30B H 1.2719 1.0739 0.1719 0.094 Uiso 1 1 calc R . . H30C H 1.1709 1.1857 0.2062 0.094 Uiso 1 1 calc R . . C31 C 0.7741(2) 0.86216(17) 0.46999(14) 0.0501(4) Uani 1 1 d . . . H31A H 0.7048 0.8190 0.5047 0.060 Uiso 1 1 calc R . . H31B H 0.8547 0.8051 0.5032 0.060 Uiso 1 1 calc R . . C32 C 0.7352(3) 0.9723(3) 0.5024(2) 0.0870(9) Uani 1 1 d . . . H32A H 0.7230 0.9455 0.5838 0.130 Uiso 1 1 calc R . . H32B H 0.6531 1.0286 0.4735 0.130 Uiso 1 1 calc R . . H32C H 0.8038 1.0151 0.4713 0.130 Uiso 1 1 calc R . . 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 Al1 0.0341(2) 0.0203(2) 0.0299(2) -0.00793(15) -0.00365(16) -0.00860(16) O1 0.0347(5) 0.0216(4) 0.0459(6) -0.0132(4) -0.0098(4) -0.0065(4) O2 0.0359(5) 0.0203(4) 0.0412(5) -0.0044(4) -0.0082(4) -0.0094(4) C1 0.0314(7) 0.0222(6) 0.0327(6) -0.0108(5) -0.0059(5) -0.0071(5) C2 0.0305(7) 0.0285(7) 0.0444(8) -0.0162(6) -0.0053(6) -0.0077(5) C3 0.0375(8) 0.0316(7) 0.0447(8) -0.0132(6) -0.0026(6) -0.0161(6) C4 0.0470(8) 0.0249(6) 0.0332(7) -0.0073(5) -0.0052(6) -0.0131(6) C5 0.0370(7) 0.0227(6) 0.0362(7) -0.0074(5) -0.0085(6) -0.0039(5) C6 0.0297(7) 0.0263(6) 0.0322(6) -0.0095(5) -0.0054(5) -0.0079(5) C7 0.0282(8) 0.0389(8) 0.0894(14) -0.0307(9) -0.0123(8) -0.0043(6) C8 0.0498(11) 0.0371(9) 0.1009(17) -0.0133(10) -0.0412(11) -0.0007(8) C9 0.0354(10) 0.0795(16) 0.136(2) -0.0746(17) 0.0045(12) -0.0078(10) C10 0.0329(9) 0.0593(12) 0.137(2) -0.0432(14) -0.0184(11) -0.0115(9) C11 0.0645(11) 0.0264(7) 0.0472(9) -0.0051(6) -0.0090(8) -0.0182(7) C12 0.0289(7) 0.0322(7) 0.0515(9) -0.0143(6) -0.0025(6) -0.0086(6) C13 0.0300(10) 0.0469(12) 0.213(4) -0.0333(17) -0.0149(15) -0.0028(9) C14 0.0693(14) 0.0980(18) 0.0490(11) -0.0360(11) 0.0225(10) -0.0500(13) C15 0.0467(10) 0.0753(13) 0.0570(11) -0.0281(10) -0.0070(8) -0.0309(10) C16 0.0308(7) 0.0195(6) 0.0267(6) -0.0044(5) -0.0046(5) -0.0074(5) C17 0.0288(7) 0.0262(6) 0.0318(6) -0.0062(5) -0.0053(5) -0.0070(5) C18 0.0336(7) 0.0230(6) 0.0366(7) -0.0079(5) -0.0074(6) -0.0005(5) C19 0.0419(8) 0.0201(6) 0.0311(6) -0.0063(5) -0.0062(6) -0.0069(5) C20 0.0342(7) 0.0241(6) 0.0346(7) -0.0050(5) -0.0062(5) -0.0108(5) C21 0.0293(7) 0.0212(6) 0.0319(6) -0.0037(5) -0.0058(5) -0.0066(5) C22 0.0301(7) 0.0356(8) 0.0558(9) -0.0028(7) -0.0151(7) -0.0093(6) C23 0.0730(15) 0.0757(15) 0.0886(17) -0.0273(13) -0.0342(13) -0.0285(13) C24 0.0495(12) 0.112(2) 0.0768(16) 0.0158(15) -0.0108(11) -0.0431(14) C25 0.0425(11) 0.0555(13) 0.150(3) -0.0134(15) -0.0410(14) -0.0047(10) C26 0.0571(10) 0.0214(6) 0.0485(9) -0.0080(6) -0.0110(7) -0.0096(6) C27 0.0281(7) 0.0252(6) 0.0510(9) -0.0032(6) -0.0075(6) -0.0060(5) C28 0.0413(9) 0.0385(9) 0.0557(10) -0.0143(8) 0.0023(8) 0.0015(7) C29 0.0409(9) 0.0321(7) 0.0544(10) -0.0021(7) -0.0218(7) -0.0077(6) C30 0.0296(8) 0.0397(9) 0.0999(16) -0.0031(10) -0.0130(9) -0.0113(7) C31 0.0653(12) 0.0436(9) 0.0332(8) -0.0104(7) -0.0034(7) -0.0119(8) C32 0.125(2) 0.097(2) 0.0606(14) -0.0486(14) 0.0035(14) -0.0409(18) _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 Al1 O2 1.6772(10) . ? Al1 O1 1.6914(10) . ? Al1 C31 1.9426(17) . ? O1 C1 1.3681(15) . ? O2 C16 1.3661(15) . ? C1 C6 1.4078(19) . ? C1 C2 1.4122(19) . ? C2 C3 1.394(2) . ? C2 C7 1.540(2) . ? C3 C4 1.384(2) . ? C4 C5 1.381(2) . ? C4 C11 1.509(2) . ? C5 C6 1.3967(19) . ? C6 C12 1.541(2) . ? C7 C9 1.527(3) . ? C7 C10 1.537(2) . ? C7 C8 1.541(3) . ? C12 C15 1.532(2) . ? C12 C13 1.531(3) . ? C12 C14 1.530(3) . ? C16 C17 1.4131(19) . ? C16 C21 1.4133(19) . ? C17 C18 1.3959(19) . ? C17 C22 1.540(2) . ? C18 C19 1.380(2) . ? C19 C20 1.385(2) . ? C19 C26 1.5055(19) . ? C20 C21 1.3938(18) . ? C21 C27 1.536(2) . ? C22 C24 1.512(3) . ? C22 C25 1.535(3) . ? C22 C23 1.538(3) . ? C27 C28 1.530(3) . ? C27 C30 1.540(2) . ? C27 C29 1.542(2) . ? C31 C32 1.491(3) . ? 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 O2 Al1 O1 112.72(6) . . ? O2 Al1 C31 123.61(7) . . ? O1 Al1 C31 123.60(7) . . ? C1 O1 Al1 138.60(9) . . ? C16 O2 Al1 149.23(10) . . ? O1 C1 C6 119.63(12) . . ? O1 C1 C2 119.27(12) . . ? C6 C1 C2 121.02(12) . . ? C3 C2 C1 117.57(13) . . ? C3 C2 C7 119.80(14) . . ? C1 C2 C7 122.61(13) . . ? C4 C3 C2 122.77(14) . . ? C5 C4 C3 117.97(13) . . ? C5 C4 C11 121.39(15) . . ? C3 C4 C11 120.60(15) . . ? C4 C5 C6 122.71(14) . . ? C5 C6 C1 117.72(13) . . ? C5 C6 C12 119.62(13) . . ? C1 C6 C12 122.59(12) . . ? C9 C7 C10 106.50(18) . . ? C9 C7 C8 112.04(19) . . ? C10 C7 C8 105.97(18) . . ? C9 C7 C2 110.40(17) . . ? C10 C7 C2 112.05(15) . . ? C8 C7 C2 109.79(15) . . ? C15 C12 C13 105.48(19) . . ? C15 C12 C14 109.03(15) . . ? C13 C12 C14 108.9(2) . . ? C15 C12 C6 112.08(13) . . ? C13 C12 C6 112.17(14) . . ? C14 C12 C6 109.02(14) . . ? O2 C16 C17 119.80(12) . . ? O2 C16 C21 119.38(12) . . ? C17 C16 C21 120.77(12) . . ? C18 C17 C16 117.79(13) . . ? C18 C17 C22 119.12(13) . . ? C16 C17 C22 123.03(12) . . ? C19 C18 C17 122.83(13) . . ? C18 C19 C20 117.94(12) . . ? C18 C19 C26 121.29(14) . . ? C20 C19 C26 120.72(14) . . ? C19 C20 C21 122.82(13) . . ? C20 C21 C16 117.77(12) . . ? C20 C21 C27 119.66(13) . . ? C16 C21 C27 122.57(12) . . ? C24 C22 C25 106.2(2) . . ? C24 C22 C17 112.34(16) . . ? C25 C22 C17 112.67(15) . . ? C24 C22 C23 109.8(2) . . ? C25 C22 C23 105.8(2) . . ? C17 C22 C23 109.77(15) . . ? C21 C27 C28 110.60(14) . . ? C21 C27 C30 112.00(13) . . ? C28 C27 C30 106.78(16) . . ? C21 C27 C29 110.09(13) . . ? C28 C27 C29 111.54(14) . . ? C30 C27 C29 105.71(15) . . ? C32 C31 Al1 117.92(15) . . ? 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 O2 Al1 O1 C1 163.34(14) . . . . ? C31 Al1 O1 C1 -19.72(18) . . . . ? O1 Al1 O2 C16 159.47(18) . . . . ? C31 Al1 O2 C16 -17.5(2) . . . . ? Al1 O1 C1 C6 -79.01(18) . . . . ? Al1 O1 C1 C2 104.18(16) . . . . ? O1 C1 C2 C3 -177.75(13) . . . . ? C6 C1 C2 C3 5.5(2) . . . . ? O1 C1 C2 C7 4.0(2) . . . . ? C6 C1 C2 C7 -172.73(15) . . . . ? C1 C2 C3 C4 -2.2(2) . . . . ? C7 C2 C3 C4 176.10(15) . . . . ? C2 C3 C4 C5 -1.7(2) . . . . ? C2 C3 C4 C11 -179.44(15) . . . . ? C3 C4 C5 C6 2.4(2) . . . . ? C11 C4 C5 C6 -179.88(14) . . . . ? C4 C5 C6 C1 0.8(2) . . . . ? C4 C5 C6 C12 -176.11(14) . . . . ? O1 C1 C6 C5 178.40(12) . . . . ? C2 C1 C6 C5 -4.9(2) . . . . ? O1 C1 C6 C12 -4.7(2) . . . . ? C2 C1 C6 C12 172.00(14) . . . . ? C3 C2 C7 C9 112.22(19) . . . . ? C1 C2 C7 C9 -69.6(2) . . . . ? C3 C2 C7 C10 -6.3(3) . . . . ? C1 C2 C7 C10 171.88(18) . . . . ? C3 C2 C7 C8 -123.77(17) . . . . ? C1 C2 C7 C8 54.4(2) . . . . ? C5 C6 C12 C15 -124.76(16) . . . . ? C1 C6 C12 C15 58.4(2) . . . . ? C5 C6 C12 C13 -6.3(3) . . . . ? C1 C6 C12 C13 176.9(2) . . . . ? C5 C6 C12 C14 114.43(17) . . . . ? C1 C6 C12 C14 -62.4(2) . . . . ? Al1 O2 C16 C17 -79.0(2) . . . . ? Al1 O2 C16 C21 103.6(2) . . . . ? O2 C16 C17 C18 179.30(12) . . . . ? C21 C16 C17 C18 -3.3(2) . . . . ? O2 C16 C17 C22 -3.5(2) . . . . ? C21 C16 C17 C22 173.84(14) . . . . ? C16 C17 C18 C19 1.2(2) . . . . ? C22 C17 C18 C19 -176.10(14) . . . . ? C17 C18 C19 C20 0.8(2) . . . . ? C17 C18 C19 C26 178.35(14) . . . . ? C18 C19 C20 C21 -0.6(2) . . . . ? C26 C19 C20 C21 -178.24(14) . . . . ? C19 C20 C21 C16 -1.4(2) . . . . ? C19 C20 C21 C27 177.67(14) . . . . ? O2 C16 C21 C20 -179.17(12) . . . . ? C17 C16 C21 C20 3.4(2) . . . . ? O2 C16 C21 C27 1.8(2) . . . . ? C17 C16 C21 C27 -175.63(13) . . . . ? C18 C17 C22 C24 -118.7(2) . . . . ? C16 C17 C22 C24 64.1(2) . . . . ? C18 C17 C22 C25 1.2(3) . . . . ? C16 C17 C22 C25 -176.0(2) . . . . ? C18 C17 C22 C23 118.82(17) . . . . ? C16 C17 C22 C23 -58.3(2) . . . . ? C20 C21 C27 C28 -121.99(15) . . . . ? C16 C21 C27 C28 57.06(18) . . . . ? C20 C21 C27 C30 -3.0(2) . . . . ? C16 C21 C27 C30 176.03(16) . . . . ? C20 C21 C27 C29 114.29(15) . . . . ? C16 C21 C27 C29 -66.66(19) . . . . ? O2 Al1 C31 C32 18.3(2) . . . . ? O1 Al1 C31 C32 -158.26(19) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 28.38 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.388 _refine_diff_density_min -0.399 _refine_diff_density_rms 0.049 _database_code_depnum_ccdc_archive 'CCDC 934356' ####################################################################### # # 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_sg088a #TrackingRef '19538_web_deposit_cif_file_1_IliaKorobkov_1366123142.sg088a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H56 O2 Zn2' _chemical_formula_weight 627.53 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.7224(11) _cell_length_b 9.6794(6) _cell_length_c 19.2480(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3301.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 9932 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.33 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 1.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5622 _exptl_absorpt_correction_T_max 0.6410 _exptl_absorpt_process_details 'SADABS, Bruker (2003)' _exptl_special_details ; Data collection is performed with three batch runs at phi = 0.00 deg (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg (650 frames). Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 200(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 58913 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 28.32 _reflns_number_total 4048 _reflns_number_gt 3430 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II, Bruker (2009)' _computing_cell_refinement 'APEX II, Bruker (2009)' _computing_data_reduction 'XPREP, Bruker (2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, Bruker (2004)' _computing_publication_material 'SHELXTL, Bruker (2004)' _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^)+(0.0420P)^2^+2.5700P] 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 4048 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0827 _refine_ls_wR_factor_gt 0.0750 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 1.061121(11) 0.087808(19) 0.030372(10) 0.02550(7) Uani 1 1 d . . . O1 O 0.96268(6) 0.00665(11) 0.05788(6) 0.0231(2) Uani 1 1 d . . . C1 C 0.91526(9) 0.01491(16) 0.11497(8) 0.0226(3) Uani 1 1 d . . . C2 C 0.86110(9) 0.12265(17) 0.11911(8) 0.0268(3) Uani 1 1 d . . . C3 C 0.81145(10) 0.1221(2) 0.17522(9) 0.0332(4) Uani 1 1 d . . . H3A H 0.7749 0.1937 0.1784 0.040 Uiso 1 1 calc R . . C4 C 0.81288(10) 0.0224(2) 0.22643(9) 0.0360(4) Uani 1 1 d . . . C5 C 0.86759(10) -0.07944(19) 0.22229(9) 0.0322(4) Uani 1 1 d . . . H5A H 0.8696 -0.1475 0.2578 0.039 Uiso 1 1 calc R . . C6 C 0.92001(9) -0.08634(16) 0.16810(8) 0.0252(3) Uani 1 1 d . . . C7 C 0.85675(10) 0.24265(19) 0.06666(9) 0.0323(4) Uani 1 1 d . . . C8 C 0.84649(12) 0.1924(2) -0.00808(10) 0.0412(4) Uani 1 1 d . . . H8A H 0.8440 0.2722 -0.0394 0.062 Uiso 1 1 calc R . . H8B H 0.7996 0.1392 -0.0116 0.062 Uiso 1 1 calc R . . H8C H 0.8893 0.1338 -0.0211 0.062 Uiso 1 1 calc R . . C9 C 0.78986(14) 0.3406(2) 0.08143(13) 0.0543(6) Uani 1 1 d . . . H9A H 0.7893 0.4149 0.0469 0.081 Uiso 1 1 calc R . . H9B H 0.7954 0.3804 0.1280 0.081 Uiso 1 1 calc R . . H9C H 0.7425 0.2886 0.0789 0.081 Uiso 1 1 calc R . . C10 C 0.92836(12) 0.33102(19) 0.07337(12) 0.0408(4) Uani 1 1 d . . . H10A H 0.9261 0.4076 0.0402 0.061 Uiso 1 1 calc R . . H10B H 0.9728 0.2739 0.0635 0.061 Uiso 1 1 calc R . . H10C H 0.9319 0.3679 0.1207 0.061 Uiso 1 1 calc R . . C11 C 0.75584(14) 0.0247(3) 0.28502(12) 0.0631(7) Uani 1 1 d . . . H11A H 0.7219 0.1037 0.2790 0.095 Uiso 1 1 calc R . . H11B H 0.7823 0.0330 0.3295 0.095 Uiso 1 1 calc R . . H11C H 0.7265 -0.0611 0.2845 0.095 Uiso 1 1 calc R . . C12 C 0.98063(10) -0.20062(17) 0.16986(9) 0.0291(3) Uani 1 1 d . . . C13 C 0.97574(12) -0.2937(2) 0.10522(11) 0.0412(4) Uani 1 1 d . . . H13A H 1.0148 -0.3651 0.1077 0.062 Uiso 1 1 calc R . . H13B H 0.9834 -0.2377 0.0634 0.062 Uiso 1 1 calc R . . H13C H 0.9259 -0.3375 0.1034 0.062 Uiso 1 1 calc R . . C14 C 1.05961(10) -0.1368(2) 0.17690(10) 0.0339(4) Uani 1 1 d . . . H14A H 1.0975 -0.2106 0.1780 0.051 Uiso 1 1 calc R . . H14B H 1.0624 -0.0832 0.2200 0.051 Uiso 1 1 calc R . . H14C H 1.0693 -0.0760 0.1372 0.051 Uiso 1 1 calc R . . C15 C 0.97171(14) -0.2972(2) 0.23280(12) 0.0503(5) Uani 1 1 d . . . H15A H 1.0113 -0.3678 0.2317 0.075 Uiso 1 1 calc R . . H15B H 0.9221 -0.3420 0.2310 0.075 Uiso 1 1 calc R . . H15C H 0.9760 -0.2434 0.2758 0.075 Uiso 1 1 calc R . . C16 C 1.13860(11) 0.2013(2) 0.07411(10) 0.0371(4) Uani 1 1 d . . . H16A H 1.1336 0.1911 0.1251 0.044 Uiso 1 1 calc R . . H16B H 1.1885 0.1634 0.0609 0.044 Uiso 1 1 calc R . . C17 C 1.13842(15) 0.3536(2) 0.05736(15) 0.0575(6) Uani 1 1 d . . . H17A H 1.1797 0.3992 0.0823 0.086 Uiso 1 1 calc R . . H17B H 1.0902 0.3942 0.0717 0.086 Uiso 1 1 calc R . . H17C H 1.1452 0.3664 0.0072 0.086 Uiso 1 1 calc R . . 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 Zn1 0.02533(11) 0.02421(11) 0.02698(11) -0.00023(7) -0.00080(7) -0.00147(7) O1 0.0235(5) 0.0242(5) 0.0218(5) 0.0001(4) 0.0045(4) -0.0004(4) C1 0.0223(7) 0.0239(7) 0.0215(7) -0.0012(6) 0.0018(5) -0.0018(6) C2 0.0252(7) 0.0290(7) 0.0261(8) -0.0008(6) 0.0013(6) 0.0017(6) C3 0.0273(8) 0.0410(9) 0.0311(8) -0.0038(7) 0.0047(7) 0.0071(7) C4 0.0295(8) 0.0519(11) 0.0267(8) 0.0015(8) 0.0066(7) 0.0015(8) C5 0.0308(8) 0.0405(9) 0.0252(8) 0.0061(7) 0.0024(6) -0.0028(7) C6 0.0247(7) 0.0261(8) 0.0248(7) 0.0008(6) -0.0007(6) -0.0039(6) C7 0.0328(8) 0.0295(8) 0.0346(9) 0.0018(7) 0.0051(7) 0.0100(7) C8 0.0438(11) 0.0454(10) 0.0344(9) 0.0074(8) -0.0024(8) 0.0113(9) C9 0.0552(13) 0.0488(12) 0.0590(14) 0.0136(10) 0.0175(11) 0.0295(11) C10 0.0485(11) 0.0234(8) 0.0505(11) 0.0024(8) 0.0055(9) 0.0009(8) C11 0.0469(12) 0.096(2) 0.0461(12) 0.0186(13) 0.0239(11) 0.0194(13) C12 0.0330(8) 0.0253(7) 0.0290(8) 0.0046(6) 0.0005(6) 0.0001(7) C13 0.0499(12) 0.0275(8) 0.0461(11) -0.0046(8) -0.0078(9) 0.0031(8) C14 0.0304(9) 0.0356(9) 0.0357(9) 0.0013(7) -0.0054(7) 0.0047(7) C15 0.0529(13) 0.0487(12) 0.0494(12) 0.0256(10) 0.0074(10) 0.0094(10) C16 0.0335(9) 0.0413(10) 0.0364(9) 0.0006(8) -0.0056(7) -0.0084(8) C17 0.0515(13) 0.0418(12) 0.0790(17) -0.0062(12) -0.0174(12) -0.0138(10) _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 Zn1 C16 1.9499(18) . ? Zn1 O1 1.9747(11) 5_755 ? Zn1 O1 1.9852(11) . ? Zn1 Zn1 2.9917(4) 5_755 ? O1 C1 1.3858(18) . ? O1 Zn1 1.9746(11) 5_755 ? C1 C2 1.420(2) . ? C1 C6 1.419(2) . ? C2 C3 1.393(2) . ? C2 C7 1.541(2) . ? C3 C4 1.380(3) . ? C4 C5 1.385(3) . ? C4 C11 1.515(3) . ? C5 C6 1.398(2) . ? C6 C12 1.542(2) . ? C7 C8 1.529(3) . ? C7 C10 1.536(3) . ? C7 C9 1.544(3) . ? C12 C13 1.538(3) . ? C12 C15 1.539(2) . ? C12 C14 1.536(2) . ? C16 C17 1.509(3) . ? 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 C16 Zn1 O1 141.52(7) . 5_755 ? C16 Zn1 O1 136.62(7) . . ? O1 Zn1 O1 81.86(5) 5_755 . ? C16 Zn1 Zn1 177.38(6) . 5_755 ? O1 Zn1 Zn1 41.06(3) 5_755 5_755 ? O1 Zn1 Zn1 40.80(3) . 5_755 ? C1 O1 Zn1 125.41(9) . 5_755 ? C1 O1 Zn1 136.19(10) . . ? Zn1 O1 Zn1 98.14(5) 5_755 . ? O1 C1 C2 119.79(13) . . ? O1 C1 C6 119.71(14) . . ? C2 C1 C6 120.48(14) . . ? C3 C2 C1 117.88(15) . . ? C3 C2 C7 118.64(15) . . ? C1 C2 C7 123.42(14) . . ? C4 C3 C2 123.02(17) . . ? C3 C4 C5 118.00(16) . . ? C3 C4 C11 120.60(19) . . ? C5 C4 C11 121.39(19) . . ? C4 C5 C6 122.83(16) . . ? C5 C6 C1 117.72(15) . . ? C5 C6 C12 118.72(14) . . ? C1 C6 C12 123.55(14) . . ? C8 C7 C10 110.76(16) . . ? C8 C7 C9 106.08(16) . . ? C10 C7 C9 106.08(17) . . ? C8 C7 C2 112.50(15) . . ? C10 C7 C2 108.87(15) . . ? C9 C7 C2 112.36(15) . . ? C13 C12 C15 105.97(16) . . ? C13 C12 C14 110.98(16) . . ? C15 C12 C14 105.58(16) . . ? C13 C12 C6 111.28(14) . . ? C15 C12 C6 112.44(15) . . ? C14 C12 C6 110.39(14) . . ? C17 C16 Zn1 117.18(15) . . ? 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 C16 Zn1 O1 C1 6.72(18) . . . . ? O1 Zn1 O1 C1 -173.93(16) 5_755 . . . ? Zn1 Zn1 O1 C1 -173.93(16) 5_755 . . . ? C16 Zn1 O1 Zn1 -179.35(9) . . . 5_755 ? O1 Zn1 O1 Zn1 0.0 5_755 . . 5_755 ? Zn1 O1 C1 C2 -86.44(16) 5_755 . . . ? Zn1 O1 C1 C2 86.18(18) . . . . ? Zn1 O1 C1 C6 92.08(16) 5_755 . . . ? Zn1 O1 C1 C6 -95.31(17) . . . . ? O1 C1 C2 C3 176.06(15) . . . . ? C6 C1 C2 C3 -2.4(2) . . . . ? O1 C1 C2 C7 -6.6(2) . . . . ? C6 C1 C2 C7 174.89(15) . . . . ? C1 C2 C3 C4 0.1(3) . . . . ? C7 C2 C3 C4 -177.33(17) . . . . ? C2 C3 C4 C5 1.6(3) . . . . ? C2 C3 C4 C11 -178.1(2) . . . . ? C3 C4 C5 C6 -1.2(3) . . . . ? C11 C4 C5 C6 178.6(2) . . . . ? C4 C5 C6 C1 -1.0(3) . . . . ? C4 C5 C6 C12 177.65(17) . . . . ? O1 C1 C6 C5 -175.64(14) . . . . ? C2 C1 C6 C5 2.9(2) . . . . ? O1 C1 C6 C12 5.7(2) . . . . ? C2 C1 C6 C12 -175.75(15) . . . . ? C3 C2 C7 C8 -125.38(18) . . . . ? C1 C2 C7 C8 57.3(2) . . . . ? C3 C2 C7 C10 111.46(18) . . . . ? C1 C2 C7 C10 -65.9(2) . . . . ? C3 C2 C7 C9 -5.7(3) . . . . ? C1 C2 C7 C9 176.94(18) . . . . ? C5 C6 C12 C13 120.88(18) . . . . ? C1 C6 C12 C13 -60.5(2) . . . . ? C5 C6 C12 C15 2.2(2) . . . . ? C1 C6 C12 C15 -179.21(17) . . . . ? C5 C6 C12 C14 -115.44(17) . . . . ? C1 C6 C12 C14 63.2(2) . . . . ? O1 Zn1 C16 C17 80.7(2) 5_755 . . . ? O1 Zn1 C16 C17 -100.34(19) . . . . ? Zn1 Zn1 C16 C17 -109.6(13) 5_755 . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.360 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.056 _database_code_depnum_ccdc_archive 'CCDC 934357'