# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_[Zn4)(L1)3] _database_code_depnum_ccdc_archive 'CCDC 831356' #TrackingRef '- DR1rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H46 N2 O21 Zn4' _chemical_formula_weight 1296.39 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 cubic _symmetry_space_group_name_H-M P-43m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x, z, -y' 'x, -y, -z' '-x, -z, y' '-z, -y, x' '-x, y, -z' 'z, -y, -x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' _cell_length_a 17.1227(14) _cell_length_b 17.1227(14) _cell_length_c 17.1227(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5020.2(7) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 889 _cell_measurement_theta_min 2.6589 _cell_measurement_theta_max 28.1158 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 660 _exptl_absorpt_coefficient_mu 0.494 _exptl_absorpt_correction_T_min 0.37536 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -68.00 -18.00 1.0000 120.0000 omega____ theta____ kappa____ phi______ frames - -16.3432 -77.0000 90.0000 50 ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1695 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4574 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_sigmaI/netI 0.1776 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 28.13 _reflns_number_total 1870 _reflns_number_gt 744 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1675P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.19(9) _refine_ls_number_reflns 1870 _refine_ls_number_parameters 39 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1875 _refine_ls_R_factor_gt 0.1047 _refine_ls_wR_factor_ref 0.2882 _refine_ls_wR_factor_gt 0.2494 _refine_ls_goodness_of_fit_ref 0.832 _refine_ls_restrained_S_all 0.836 _refine_ls_shift/su_max 0.000 _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 0.43467(6) 0.56533(6) 0.56533(6) 0.0734(8) Uani 1 6 d S . . O1 O 0.5000 0.5000 0.5000 0.064(6) Uani 1 24 d S . . O2 O 0.3248(4) 0.5462(4) 0.5462(4) 0.106(3) Uani 1 2 d S . . C3 C 0.2885(8) 0.5000 0.5000 0.073(4) Uani 1 4 d SU . . C4 C 0.2103(9) 0.5000 0.5000 0.118(6) Uani 1 4 d SDU . . C5 C 0.1697(6) 0.4557(7) 0.4557(7) 0.185(9) Uani 1 2 d SDU . . H5 H 0.1966 0.4214 0.4214 0.222 Uiso 1 2 calc SR A 1 C6A C 0.0888(10) 0.4549(7) 0.4549(7) 0.205(9) Uani 0.50 2 d SPD B 1 C7 C 0.0413(11) 0.5000 0.5000 0.170(11) Uani 1 4 d SD . . O8 O 0.041(2) 0.4093(8) 0.4093(8) 0.45(3) Uiso 0.50 2 d SPD B 1 H8 H 0.0681 0.3803 0.3807 0.545 Uiso 0.50 2 calc SPR B 1 C6B C 0.0888(10) 0.4549(7) 0.4549(7) 0.205(9) Uani 0.50 2 d SP B 2 H6B H 0.0643 0.4197 0.4197 0.247 Uiso 0.50 2 calc SPR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0734(8) 0.0734(8) 0.0734(8) -0.0002(6) 0.0002(6) 0.0002(6) O1 0.064(6) 0.064(6) 0.064(6) 0.000 0.000 0.000 O2 0.062(4) 0.127(4) 0.127(4) -0.018(6) 0.005(3) 0.005(3) C3 0.041(7) 0.089(7) 0.089(7) 0.036(10) 0.000 0.000 C4 0.019(7) 0.168(10) 0.168(10) 0.026(12) 0.000 0.000 C5 0.023(6) 0.265(14) 0.265(14) -0.067(18) -0.008(5) -0.008(5) C6A 0.28(3) 0.170(11) 0.170(11) -0.052(14) -0.050(11) -0.050(11) C7 0.078(13) 0.216(17) 0.216(17) -0.11(2) 0.000 0.000 C6B 0.28(3) 0.170(11) 0.170(11) -0.052(14) -0.050(11) -0.050(11) _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 O2 1.938(7) 16_665 ? Zn1 O2 1.938(7) 15_656 ? Zn1 O2 1.938(7) . ? Zn1 O1 1.9377(19) . ? O1 Zn1 1.9376(19) 3_665 ? O1 Zn1 1.9376(19) 2_566 ? O1 Zn1 1.9377(19) 4_656 ? O2 C3 1.281(9) . ? C3 O2 1.281(9) 6_566 ? C3 C4 1.338(19) . ? C4 C5 1.278(13) . ? C4 C5 1.278(13) 6_566 ? C5 C6A 1.385(15) . ? C5 H5 0.9500 . ? C6A C7 1.362(15) . ? C6A O8 1.377(18) . ? C7 C6B 1.362(15) 6_566 ? C7 C6A 1.362(15) 6_566 ? C7 C7 1.41(4) 3_565 ? O8 H8 0.8400 . ? 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 Zn1 O2 107.4(3) 16_665 15_656 ? O2 Zn1 O2 107.4(3) 16_665 . ? O2 Zn1 O2 107.4(3) 15_656 . ? O2 Zn1 O1 111.5(3) 16_665 . ? O2 Zn1 O1 111.5(3) 15_656 . ? O2 Zn1 O1 111.5(3) . . ? Zn1 O1 Zn1 109.5 3_665 2_566 ? Zn1 O1 Zn1 109.5 3_665 . ? Zn1 O1 Zn1 109.5 2_566 . ? Zn1 O1 Zn1 109.5 3_665 4_656 ? Zn1 O1 Zn1 109.5 2_566 4_656 ? Zn1 O1 Zn1 109.5 . 4_656 ? C3 O2 Zn1 132.9(9) . . ? O2 C3 O2 121.9(14) . 6_566 ? O2 C3 C4 119.0(7) . . ? O2 C3 C4 119.0(7) 6_566 . ? C5 C4 C5 114.1(17) . 6_566 ? C5 C4 C3 123.0(8) . . ? C5 C4 C3 123.0(8) 6_566 . ? C4 C5 C6A 123.8(16) . . ? C4 C5 H5 118.1 . . ? C6A C5 H5 118.1 . . ? C7 C6A O8 106.6(18) . . ? C7 C6A C5 125.9(17) . . ? O8 C6A C5 128(2) . . ? C6A C7 C6B 106.6(19) . 6_566 ? C6A C7 C6A 106.6(19) . 6_566 ? C6B C7 C6A 0.0(16) 6_566 6_566 ? C6A C7 C7 126.7(10) . 3_565 ? C6B C7 C7 126.7(10) 6_566 3_565 ? C6A C7 C7 126.7(10) 6_566 3_565 ? C6A O8 H8 109.5 . . ? 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 Zn1 O1 Zn1 120.0 16_665 . . 3_665 ? O2 Zn1 O1 Zn1 0.0 15_656 . . 3_665 ? O2 Zn1 O1 Zn1 -120.0 . . . 3_665 ? O2 Zn1 O1 Zn1 0.0 16_665 . . 2_566 ? O2 Zn1 O1 Zn1 -120.0 15_656 . . 2_566 ? O2 Zn1 O1 Zn1 120.0 . . . 2_566 ? O2 Zn1 O1 Zn1 -120.0 16_665 . . 4_656 ? O2 Zn1 O1 Zn1 120.0 15_656 . . 4_656 ? O2 Zn1 O1 Zn1 0.0 . . . 4_656 ? O2 Zn1 O2 C3 122.4(3) 16_665 . . . ? O2 Zn1 O2 C3 -122.4(3) 15_656 . . . ? O1 Zn1 O2 C3 0.0 . . . . ? Zn1 O2 C3 O2 0.0 . . . 6_566 ? Zn1 O2 C3 C4 180.0 . . . . ? O2 C3 C4 C5 180.0 . . . . ? O2 C3 C4 C5 0.0 6_566 . . . ? O2 C3 C4 C5 0.0 . . . 6_566 ? O2 C3 C4 C5 180.0 6_566 . . 6_566 ? C5 C4 C5 C6A 0.0 6_566 . . . ? C3 C4 C5 C6A 180.0 . . . . ? C4 C5 C6A C7 0.0 . . . . ? C4 C5 C6A O8 180.0 . . . . ? O8 C6A C7 C6B 180.0 . . . 6_566 ? C5 C6A C7 C6B 0.0 . . . 6_566 ? O8 C6A C7 C6A 180.0 . . . 6_566 ? C5 C6A C7 C6A 0.0 . . . 6_566 ? O8 C6A C7 C7 0.0 . . . 3_565 ? C5 C6A C7 C7 180.0 . . . 3_565 ? _diffrn_measured_fraction_theta_max 0.885 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.572 _refine_diff_density_min -0.617 _refine_diff_density_rms 0.063 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 1 -0.007 -0.004 -0.003 4212.6 113.6 _platon_squeeze_details ; Application of the SQUEEZE routine resulted in significant reductions in R1 and wR2 and an improvement in the GOF. R1, wR2 and GOF before SQUEEZE routine: 17.12%, 44.44% and 1.203; after SQUEEZE routine: 10.47%, 28.82% and 0.836. The contribution of disordered solvent (114 electrons/unit cell) equates to 2 DEF solvent molecules which are included in the formula. ; data_a-[Zn4O(L2)3] _database_code_depnum_ccdc_archive 'CCDC 831357' #TrackingRef '- DR1rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H72.33 N0.33 O38.33 Zn8' _chemical_formula_weight 2378.85 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 Trigonal _symmetry_space_group_name_H-M R-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' _cell_length_a 23.5302(8) _cell_length_b 23.5302(8) _cell_length_c 31.5110(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 15109.3(10) _cell_formula_units_Z 3 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12330 _cell_measurement_theta_min 2.5908 _cell_measurement_theta_max 29.8533 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.784 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3610 _exptl_absorpt_coefficient_mu 0.979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.88973 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -52.00 89.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 23.2851 -10.0000 -150.0000 141 #__ type_ start__ end____ width___ exp.time_ 2 omega -96.00 -44.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -23.7539 -77.0000 30.0000 52 #__ type_ start__ end____ width___ exp.time_ 3 omega -90.00 52.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -23.7539 19.0000 176.0000 142 ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1695 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31783 _diffrn_reflns_av_R_equivalents 0.0545 _diffrn_reflns_av_sigmaI/netI 0.0527 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 29.91 _reflns_number_total 4741 _reflns_number_gt 3405 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^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 4741 _refine_ls_number_parameters 166 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0735 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1279 _refine_ls_wR_factor_gt 0.1197 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.121 _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 0.577297(16) 0.288648(8) 0.179483(10) 0.01433(12) Uani 1 2 d S . . C1 C 0.35547(18) 0.17773(9) 0.01211(12) 0.0416(10) Uani 1 2 d S . . C1' C 0.29865(18) 0.14933(9) -0.01793(12) 0.0401(10) Uani 1 2 d S . . Zn2 Zn 0.6667 0.3333 0.097245(17) 0.01355(15) Uani 1 6 d S . . C2 C 0.4185(2) 0.20923(11) -0.00383(14) 0.089(2) Uani 1 2 d S . . H2 H 0.4250 0.2125 -0.0337 0.107 Uiso 1 2 calc SR . . C2' C 0.2625(3) 0.1759(4) -0.0236(2) 0.0407(16) Uani 0.50 1 d P . . H2' H 0.2715 0.2128 -0.0066 0.049 Uiso 0.50 1 calc PR . . C3 C 0.4721(2) 0.23603(11) 0.02276(14) 0.081(2) Uani 1 2 d S . . H3 H 0.5150 0.2575 0.0111 0.097 Uiso 1 2 calc SR . . C3' C 0.2117(4) 0.1544(4) -0.0529(2) 0.0397(18) Uani 0.50 1 d P . . H3' H 0.1884 0.1774 -0.0569 0.048 Uiso 0.50 1 calc PR . . C4 C 0.46416(17) 0.23208(8) 0.06549(11) 0.0316(8) Uani 1 2 d S . . C4' C 0.19591(17) 0.09795(8) -0.07605(11) 0.0292(8) Uani 1 2 d S . . C5 C 0.40125(17) 0.20063(9) 0.08189(11) 0.0324(8) Uani 1 2 d S . . H5 H 0.3949 0.1975 0.1118 0.039 Uiso 1 2 calc SR . . C5' C 0.2317(4) 0.0667(3) -0.0706(2) 0.0324(15) Uani 0.50 1 d P . . H5' H 0.2207 0.0288 -0.0872 0.039 Uiso 0.50 1 calc PR . . C6 C 0.34815(17) 0.17408(8) 0.05550(11) 0.0327(8) Uani 1 2 d S . . C6' C 0.2829(3) 0.0881(4) -0.0420(2) 0.0362(16) Uani 0.50 1 d P . . O7 O 0.28416(13) 0.14208(7) 0.06900(9) 0.0636(11) Uani 1 2 d S . . O7' O 0.3196(2) 0.0594(2) -0.03473(15) 0.0559(12) Uani 0.50 1 d P . . C8 C 0.2739(3) 0.1512(11) 0.11408(18) 0.081(9) Uani 0.50 1 d P . . H8A H 0.3002 0.1977 0.1215 0.122 Uiso 0.50 1 calc PR . . H8B H 0.2871 0.1256 0.1318 0.122 Uiso 0.50 1 calc PR . . H8C H 0.2273 0.1362 0.1189 0.122 Uiso 0.50 1 calc PR . . C8' C 0.3050(4) 0.0033(3) -0.0594(2) 0.064(2) Uani 0.50 1 d P . . H8'1 H 0.2593 -0.0309 -0.0545 0.096 Uiso 0.50 1 calc PR . . H8'2 H 0.3342 -0.0133 -0.0511 0.096 Uiso 0.50 1 calc PR . . H8'3 H 0.3114 0.0152 -0.0895 0.096 Uiso 0.50 1 calc PR . . C9 C 0.52261(15) 0.26130(8) 0.09413(10) 0.0249(7) Uani 1 2 d S . . C9' C 0.14158(16) 0.07079(8) -0.10749(10) 0.0239(7) Uani 1 2 d S . . O10 O 0.51324(10) 0.25662(5) 0.13351(7) 0.0247(5) Uani 1 2 d S . . O10' O 0.12055(8) 0.01279(9) -0.12003(6) 0.0356(5) Uani 1 1 d . . . O11 O 0.57815(11) 0.28908(5) 0.07617(8) 0.0351(6) Uani 1 2 d S . . O12 O 0.6667 0.3333 0.15856(10) 0.0123(7) Uani 1 6 d S . . 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 0.01339(19) 0.01723(16) 0.01108(17) 0.00018(6) 0.00036(12) 0.00670(9) C1 0.0215(19) 0.062(2) 0.0280(19) -0.0064(8) -0.0127(15) 0.0107(10) C1' 0.025(2) 0.058(2) 0.0260(19) -0.0074(8) -0.0149(16) 0.0125(10) Zn2 0.0150(2) 0.0150(2) 0.0107(3) 0.000 0.000 0.00750(10) C2 0.024(2) 0.172(6) 0.021(2) -0.0049(9) -0.0098(18) 0.0122(12) C2' 0.037(4) 0.047(5) 0.042(4) -0.025(3) -0.020(3) 0.024(4) C3 0.020(2) 0.151(5) 0.027(2) 0.0002(9) 0.0004(18) 0.0098(11) C3' 0.027(4) 0.051(5) 0.046(5) -0.023(4) -0.020(3) 0.023(4) C4 0.0190(17) 0.0446(17) 0.0226(17) -0.0052(7) -0.0104(14) 0.0095(9) C4' 0.0229(18) 0.0341(15) 0.0270(18) -0.0066(7) -0.0131(14) 0.0114(9) C5 0.0290(19) 0.0468(17) 0.0154(15) -0.0022(7) -0.0045(14) 0.0145(10) C5' 0.034(4) 0.019(3) 0.038(4) -0.003(3) -0.011(3) 0.008(3) C6 0.0147(16) 0.0435(18) 0.0303(19) -0.0042(7) -0.0083(14) 0.0073(8) C6' 0.026(3) 0.053(4) 0.029(3) -0.007(3) -0.012(3) 0.018(3) O7 0.0167(14) 0.111(2) 0.0322(16) -0.0045(6) -0.0090(12) 0.0083(7) O7' 0.051(3) 0.067(3) 0.067(3) -0.023(2) -0.039(2) 0.042(3) C8 0.034(3) 0.16(3) 0.032(3) 0.009(5) 0.002(2) 0.039(6) C8' 0.066(5) 0.068(5) 0.084(5) -0.027(4) -0.034(4) 0.053(4) C9 0.0151(16) 0.0315(14) 0.0227(16) -0.0045(6) -0.0090(13) 0.0076(8) C9' 0.0190(16) 0.0279(14) 0.0219(16) -0.0036(6) -0.0073(13) 0.0095(8) O10 0.0127(11) 0.0364(10) 0.0169(11) -0.0024(4) -0.0049(9) 0.0064(5) O10' 0.0314(10) 0.0339(10) 0.0451(11) -0.0185(9) -0.0261(8) 0.0191(9) O11 0.0135(12) 0.0566(14) 0.0209(12) -0.0035(5) -0.0069(9) 0.0068(6) O12 0.0167(11) 0.0167(11) 0.0035(14) 0.000 0.000 0.0083(5) _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 O10' 1.9331(16) 9 ? Zn1 O10' 1.9332(16) 28 ? Zn1 O12 1.9368(11) . ? Zn1 O10 1.950(2) . ? Zn1 Zn1 3.1542(6) 2_655 ? Zn1 Zn1 3.1543(6) 3_665 ? C1 C6 1.375(5) . ? C1 C2 1.378(6) . ? C1 C1' 1.495(5) . ? C1' C2' 1.295(7) . ? C1' C2' 1.295(7) 23 ? C1' C6' 1.502(8) 23 ? C1' C6' 1.502(8) . ? Zn2 O11 1.922(2) 2_655 ? Zn2 O11 1.922(2) 3_665 ? Zn2 O11 1.922(2) . ? Zn2 O12 1.932(3) . ? C2 C3 1.377(6) . ? C2 H2 0.9500 . ? C2' C3' 1.390(10) . ? C2' O7' 1.788(9) 23 ? C2' H2' 0.9500 . ? C3 C4 1.356(5) . ? C3 H3 0.9500 . ? C3' C4' 1.394(8) . ? C3' H3' 0.9500 . ? C4 C5 1.382(5) . ? C4 C9 1.494(4) . ? C4' C5' 1.379(8) 23 ? C4' C5' 1.379(8) . ? C4' C3' 1.394(8) 23 ? C4' C9' 1.486(4) . ? C5 C6 1.365(5) . ? C5 H5 0.9500 . ? C5' C6' 1.382(10) . ? C5' H5' 0.9500 . ? C6 O7 1.372(4) . ? C6' O7' 1.355(8) . ? O7 C8 1.475(9) 23 ? O7 C8 1.475(9) . ? O7' C8' 1.418(7) . ? O7' C2' 1.788(9) 23 ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C8' H8'1 0.9800 . ? C8' H8'2 0.9800 . ? C8' H8'3 0.9800 . ? C9 O10 1.255(4) . ? C9 O11 1.266(4) . ? C9' O10' 1.260(2) . ? C9' O10' 1.260(2) 23 ? O10' Zn1 1.9331(16) 14_544 ? O12 Zn1 1.9367(11) 2_655 ? O12 Zn1 1.9369(11) 3_665 ? 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 O10' Zn1 O10' 108.49(12) 9 28 ? O10' Zn1 O12 111.71(7) 9 . ? O10' Zn1 O12 111.71(7) 28 . ? O10' Zn1 O10 106.25(7) 9 . ? O10' Zn1 O10 106.25(7) 28 . ? O12 Zn1 O10 112.12(11) . . ? O10' Zn1 Zn1 76.24(5) 9 2_655 ? O10' Zn1 Zn1 125.00(5) 28 2_655 ? O12 Zn1 Zn1 35.48(4) . 2_655 ? O10 Zn1 Zn1 125.43(5) . 2_655 ? O10' Zn1 Zn1 125.01(5) 9 3_665 ? O10' Zn1 Zn1 76.24(5) 28 3_665 ? O12 Zn1 Zn1 35.48(4) . 3_665 ? O10 Zn1 Zn1 125.43(5) . 3_665 ? Zn1 Zn1 Zn1 60.0 2_655 3_665 ? C6 C1 C2 117.6(3) . . ? C6 C1 C1' 123.0(3) . . ? C2 C1 C1' 119.3(4) . . ? C2' C1' C2' 108.4(7) . 23 ? C2' C1' C1 121.9(3) . . ? C2' C1' C1 121.9(3) 23 . ? C2' C1' C6' 29.5(3) . 23 ? C2' C1' C6' 119.1(4) 23 23 ? C1 C1' C6' 119.0(3) . 23 ? C2' C1' C6' 119.1(4) . . ? C2' C1' C6' 29.5(3) 23 . ? C1 C1' C6' 119.0(3) . . ? C6' C1' C6' 113.5(6) 23 . ? O11 Zn2 O11 108.72(8) 2_655 3_665 ? O11 Zn2 O11 108.72(8) 2_655 . ? O11 Zn2 O11 108.72(8) 3_665 . ? O11 Zn2 O12 110.21(7) 2_655 . ? O11 Zn2 O12 110.21(7) 3_665 . ? O11 Zn2 O12 110.22(7) . . ? C3 C2 C1 121.1(4) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C1' C2' C3' 124.7(6) . . ? C1' C2' O7' 104.7(5) . 23 ? C3' C2' O7' 107.8(6) . 23 ? C1' C2' H2' 117.6 . . ? C3' C2' H2' 117.6 . . ? O7' C2' H2' 52.9 23 . ? C4 C3 C2 120.7(4) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C2' C3' C4' 117.7(7) . . ? C2' C3' H3' 121.2 . . ? C4' C3' H3' 121.2 . . ? C3 C4 C5 118.8(3) . . ? C3 C4 C9 120.4(3) . . ? C5 C4 C9 120.9(3) . . ? C5' C4' C5' 114.2(6) 23 . ? C5' C4' C3' 28.9(3) 23 . ? C5' C4' C3' 120.1(4) . . ? C5' C4' C3' 120.1(4) 23 23 ? C5' C4' C3' 28.9(3) . 23 ? C3' C4' C3' 110.2(7) . 23 ? C5' C4' C9' 118.5(3) 23 . ? C5' C4' C9' 118.5(3) . . ? C3' C4' C9' 121.4(3) . . ? C3' C4' C9' 121.4(3) 23 . ? C6 C5 C4 120.5(3) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C4' C5' C6' 122.7(6) . . ? C4' C5' H5' 118.7 . . ? C6' C5' H5' 118.7 . . ? C5 C6 O7 124.4(3) . . ? C5 C6 C1 121.3(3) . . ? O7 C6 C1 114.3(3) . . ? O7' C6' C5' 125.8(7) . . ? O7' C6' C1' 118.7(5) . . ? C5' C6' C1' 115.6(6) . . ? C6 O7 C8 115.7(3) . 23 ? C6 O7 C8 115.7(3) . . ? C8 O7 C8 26(2) 23 . ? C6' O7' C8' 117.0(5) . . ? C6' O7' C2' 22.3(3) . 23 ? C8' O7' C2' 124.5(4) . 23 ? O7 C8 H8A 109.5 . . ? O7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O7' C8' H8'1 109.5 . . ? O7' C8' H8'2 109.5 . . ? H8'1 C8' H8'2 109.5 . . ? O7' C8' H8'3 109.5 . . ? H8'1 C8' H8'3 109.5 . . ? H8'2 C8' H8'3 109.5 . . ? O10 C9 O11 125.3(3) . . ? O10 C9 C4 118.4(3) . . ? O11 C9 C4 116.3(3) . . ? O10' C9' O10' 124.9(3) . 23 ? O10' C9' C4' 117.55(15) . . ? O10' C9' C4' 117.55(15) 23 . ? C9 O10 Zn1 129.2(2) . . ? C9' O10' Zn1 130.97(17) . 14_544 ? C9 O11 Zn2 133.2(2) . . ? Zn2 O12 Zn1 109.90(9) . 2_655 ? Zn2 O12 Zn1 109.90(9) . . ? Zn1 O12 Zn1 109.04(9) 2_655 . ? Zn2 O12 Zn1 109.90(9) . 3_665 ? Zn1 O12 Zn1 109.04(9) 2_655 3_665 ? Zn1 O12 Zn1 109.04(9) . 3_665 ? 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 C6 C1 C1' C2' 72.7(5) . . . . ? C2 C1 C1' C2' -107.3(5) . . . . ? C6 C1 C1' C2' -72.7(5) . . . 23 ? C2 C1 C1' C2' 107.3(5) . . . 23 ? C6 C1 C1' C6' 107.0(4) . . . 23 ? C2 C1 C1' C6' -73.0(4) . . . 23 ? C6 C1 C1' C6' -107.0(4) . . . . ? C2 C1 C1' C6' 73.0(4) . . . . ? C6 C1 C2 C3 0.0 . . . . ? C1' C1 C2 C3 180.0 . . . . ? C2' C1' C2' C3' -34.6(12) 23 . . . ? C1 C1' C2' C3' 175.9(6) . . . . ? C6' C1' C2' C3' 82.3(11) 23 . . . ? C6' C1' C2' C3' -4.4(12) . . . . ? C2' C1' C2' O7' -159.2(3) 23 . . 23 ? C1 C1' C2' O7' 51.4(6) . . . 23 ? C6' C1' C2' O7' -42.2(8) 23 . . 23 ? C6' C1' C2' O7' -129.0(5) . . . 23 ? C1 C2 C3 C4 0.0 . . . . ? C1' C2' C3' C4' 3.8(12) . . . . ? O7' C2' C3' C4' 127.0(6) 23 . . . ? C2 C3 C4 C5 0.0 . . . . ? C2 C3 C4 C9 180.0 . . . . ? C2' C3' C4' C5' -88.1(12) . . . 23 ? C2' C3' C4' C5' -2.1(11) . . . . ? C2' C3' C4' C3' 28.0(11) . . . 23 ? C2' C3' C4' C9' 179.0(6) . . . . ? C3 C4 C5 C6 0.0 . . . . ? C9 C4 C5 C6 180.0 . . . . ? C5' C4' C5' C6' 33.3(11) 23 . . . ? C3' C4' C5' C6' 1.4(11) . . . . ? C3' C4' C5' C6' -75.6(12) 23 . . . ? C9' C4' C5' C6' -179.7(5) . . . . ? C4 C5 C6 O7 180.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? C1' C1 C6 C5 180.0 . . . . ? C2 C1 C6 O7 180.0 . . . . ? C1' C1 C6 O7 0.0 . . . . ? C4' C5' C6' O7' 179.3(6) . . . . ? C4' C5' C6' C1' -1.9(10) . . . . ? C2' C1' C6' O7' -177.8(5) . . . . ? C2' C1' C6' O7' -102.3(11) 23 . . . ? C1 C1' C6' O7' 1.9(8) . . . . ? C6' C1' C6' O7' 149.8(4) 23 . . . ? C2' C1' C6' C5' 3.3(10) . . . . ? C2' C1' C6' C5' 78.8(10) 23 . . . ? C1 C1' C6' C5' -177.0(5) . . . . ? C6' C1' C6' C5' -29.2(10) 23 . . . ? C5 C6 O7 C8 -14.6(11) . . . 23 ? C1 C6 O7 C8 165.4(11) . . . 23 ? C5 C6 O7 C8 14.6(11) . . . . ? C1 C6 O7 C8 -165.4(11) . . . . ? C5' C6' O7' C8' 1.4(11) . . . . ? C1' C6' O7' C8' -177.4(6) . . . . ? C5' C6' O7' C2' -114.2(16) . . . 23 ? C1' C6' O7' C2' 67.0(11) . . . 23 ? C3 C4 C9 O10 180.0 . . . . ? C5 C4 C9 O10 0.0 . . . . ? C3 C4 C9 O11 0.0 . . . . ? C5 C4 C9 O11 180.0 . . . . ? C5' C4' C9' O10' 162.4(4) 23 . . . ? C5' C4' C9' O10' 16.8(6) . . . . ? C3' C4' C9' O10' -164.3(5) . . . . ? C3' C4' C9' O10' -16.6(6) 23 . . . ? C5' C4' C9' O10' -16.8(6) 23 . . 23 ? C5' C4' C9' O10' -162.4(4) . . . 23 ? C3' C4' C9' O10' 16.6(6) . . . 23 ? C3' C4' C9' O10' 164.3(5) 23 . . 23 ? O11 C9 O10 Zn1 0.0 . . . . ? C4 C9 O10 Zn1 180.0 . . . . ? O10' Zn1 O10 C9 -122.30(6) 9 . . . ? O10' Zn1 O10 C9 122.30(6) 28 . . . ? O12 Zn1 O10 C9 0.0 . . . . ? Zn1 Zn1 O10 C9 -37.85(3) 2_655 . . . ? Zn1 Zn1 O10 C9 37.85(3) 3_665 . . . ? O10' C9' O10' Zn1 -10.4(6) 23 . . 14_544 ? C4' C9' O10' Zn1 170.5(2) . . . 14_544 ? O10 C9 O11 Zn2 0.0 . . . . ? C4 C9 O11 Zn2 180.0 . . . . ? O11 Zn2 O11 C9 120.90(9) 2_655 . . . ? O11 Zn2 O11 C9 -120.90(9) 3_665 . . . ? O12 Zn2 O11 C9 0.0 . . . . ? O11 Zn2 O12 Zn1 0.0 2_655 . . 2_655 ? O11 Zn2 O12 Zn1 -120.0 3_665 . . 2_655 ? O11 Zn2 O12 Zn1 120.0 . . . 2_655 ? O11 Zn2 O12 Zn1 -120.0 2_655 . . . ? O11 Zn2 O12 Zn1 120.0 3_665 . . . ? O11 Zn2 O12 Zn1 0.0 . . . . ? O11 Zn2 O12 Zn1 120.0 2_655 . . 3_665 ? O11 Zn2 O12 Zn1 0.0 3_665 . . 3_665 ? O11 Zn2 O12 Zn1 -120.0 . . . 3_665 ? O10' Zn1 O12 Zn2 119.14(7) 9 . . . ? O10' Zn1 O12 Zn2 -119.13(7) 28 . . . ? O10 Zn1 O12 Zn2 0.0 . . . . ? Zn1 Zn1 O12 Zn2 120.52(10) 2_655 . . . ? Zn1 Zn1 O12 Zn2 -120.52(10) 3_665 . . . ? O10' Zn1 O12 Zn1 -1.39(15) 9 . . 2_655 ? O10' Zn1 O12 Zn1 120.34(10) 28 . . 2_655 ? O10 Zn1 O12 Zn1 -120.52(10) . . . 2_655 ? Zn1 Zn1 O12 Zn1 119.0(2) 3_665 . . 2_655 ? O10' Zn1 O12 Zn1 -120.34(10) 9 . . 3_665 ? O10' Zn1 O12 Zn1 1.39(15) 28 . . 3_665 ? O10 Zn1 O12 Zn1 120.52(10) . . . 3_665 ? Zn1 Zn1 O12 Zn1 -119.0(2) 2_655 . . 3_665 ? _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.902 _refine_diff_density_min -0.773 _refine_diff_density_rms 0.085 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 1 0.000 0.000 0.000 176.9 8.8 2 -0.012 0.466 -0.006 7734.6 -22.2 3 0.333 0.667 0.667 174.2 9.3 4 0.667 0.333 0.333 174.2 9.4 _platon_squeeze_details ; In line with the treatment of [Zn4O(L1)3], the SQUEEZE routine of PLATON was applied to the collected data, which resulted in reductions in R1 and wR2 and an improvement in the GOF. R1, wR2 and GOF before SQUEEZE routine: 5.98%, 18.27% and 1.613; after SQUEEZE routine: 4.76%, 12.79% and 1.121. The contribution of disordered solvent (28 electrons/unit cell) equates to approximately one DMF molecule per unit cell which was included in the formula. ;