# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H12 N2 O6 Zn, H2 O' _chemical_formula_sum 'C17 H14 N2 O7 Zn' _chemical_formula_weight 423.69 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' N N 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5010(19) _cell_length_b 9.6299(19) _cell_length_c 12.795(3) _cell_angle_alpha 95.85(3) _cell_angle_beta 91.86(3) _cell_angle_gamma 111.73(3) _cell_volume 1078.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 432.0 _exptl_absorpt_coefficient_mu 1.174 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.753 _exptl_absorpt_correction_T_max 0.791 _exptl_absorpt_process_details Higashi,1995 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type SCX-MINI _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 9043 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0480 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4954 _reflns_number_gt 3893 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0555P)^2^+0.6402P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4877 _refine_ls_number_parameters 248 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1235 _refine_ls_wR_factor_gt 0.1143 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _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 C11 C 1.3737(4) 0.5260(4) 0.5335(3) 0.0429(9) Uani 1 1 d . . . H11 H 1.2891 0.5434 0.5565 0.052 Uiso 1 1 calc R . . C12 C 1.4979(4) 0.4358(4) 0.3988(3) 0.0432(9) Uani 1 1 d . . . H12 H 1.4963 0.3920 0.3304 0.052 Uiso 1 1 calc R . . C10 C 1.3712(3) 0.4620(4) 0.4317(3) 0.0353(7) Uani 1 1 d . . . C9 C 1.2332(3) 0.4098(4) 0.3554(3) 0.0356(7) Uani 1 1 d . . . C7 C 1.0059(3) 0.4592(3) 0.3045(2) 0.0291(6) Uani 1 1 d . . . C6 C 0.9042(3) 0.3116(3) 0.2750(2) 0.0283(6) Uani 1 1 d . . . H6 H 0.9286 0.2311 0.2919 0.034 Uiso 1 1 calc R . . C4 C 0.7662(3) 0.2854(3) 0.2203(2) 0.0251(6) Uani 1 1 d . . . C5 C 0.6610(3) 0.1260(3) 0.1830(2) 0.0282(6) Uani 1 1 d . . . C3 C 0.7280(3) 0.4058(3) 0.1976(2) 0.0232(6) Uani 1 1 d . . . H3 H 0.6339 0.3880 0.1635 0.028 Uiso 1 1 calc R . . C2 C 0.8304(3) 0.5528(3) 0.2259(2) 0.0262(6) Uani 1 1 d . . . C1 C 0.7950(3) 0.6837(3) 0.1955(2) 0.0306(7) Uani 1 1 d . . . C17 C 0.2834(3) 0.7783(3) 0.0760(3) 0.0387(8) Uani 1 1 d . . . H17 H 0.3189 0.8830 0.0850 0.046 Uiso 1 1 calc R . . C16 C 0.1354(3) 0.6995(3) 0.0367(3) 0.0356(7) Uani 1 1 d . . . H16 H 0.0739 0.7509 0.0193 0.043 Uiso 1 1 calc R . . C15 C 0.0788(3) 0.5447(3) 0.0232(2) 0.0251(6) Uani 1 1 d . . . C14 C 0.1757(3) 0.4756(3) 0.0530(3) 0.0371(8) Uani 1 1 d . . . H14 H 0.1413 0.3711 0.0468 0.044 Uiso 1 1 calc R . . C13 C 0.3226(3) 0.5611(3) 0.0916(3) 0.0375(8) Uani 1 1 d . . . H13 H 0.3855 0.5123 0.1114 0.045 Uiso 1 1 calc R . . C8 C 0.9690(3) 0.5780(3) 0.2792(2) 0.0287(6) Uani 1 1 d . . . H8 H 1.0378 0.6761 0.2980 0.034 Uiso 1 1 calc R . . N2 N 0.3787(3) 0.7124(3) 0.1019(2) 0.0335(6) Uani 1 1 d . . . N1 N 1.1447(3) 0.4905(3) 0.3639(2) 0.0382(7) Uani 1 1 d . . . H1 H 1.1752 0.5690 0.4100 0.046 Uiso 1 1 calc R . . O6 O 0.6565(3) 0.8244(3) -0.0218(2) 0.0498(6) Uani 1 1 d . . . H6A H 0.7499 0.8776 -0.0255 0.075 Uiso 1 1 d R . . H6B H 0.6020 0.8617 -0.0542 0.075 Uiso 1 1 d R . . O1 O 0.6545(2) 0.6604(2) 0.17973(19) 0.0405(6) Uani 1 1 d . . . O2 O 0.8992(3) 0.8040(3) 0.1851(3) 0.0567(7) Uani 1 1 d . . . O3 O 0.5377(3) 0.1006(2) 0.1354(2) 0.0526(7) Uani 1 1 d . . . O4 O 0.7077(2) 0.0234(2) 0.2027(2) 0.0425(6) Uani 1 1 d . . . O5 O 1.2052(3) 0.2986(3) 0.2912(2) 0.0601(8) Uani 1 1 d . . . Zn1 Zn 0.60884(4) 0.82344(4) 0.12935(3) 0.03230(14) Uani 1 1 d . . . O7W O 0.9218(3) 0.9091(3) 0.8887(2) 0.0607(8) Uani 1 1 d G . . H7WA H 0.9810 0.9959 0.8766 0.091 Uiso 1 1 d G . . H7WB H 0.8931 0.8508 0.8311 0.091 Uiso 1 1 d G . . 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 C11 0.0255(15) 0.063(2) 0.042(2) -0.0061(17) -0.0068(13) 0.0232(15) C12 0.0308(16) 0.064(2) 0.0352(19) -0.0116(16) -0.0084(13) 0.0232(16) C10 0.0245(14) 0.0466(19) 0.0336(18) -0.0034(14) -0.0112(12) 0.0152(13) C9 0.0262(14) 0.0442(19) 0.0355(18) -0.0043(14) -0.0111(12) 0.0157(13) C7 0.0223(13) 0.0276(15) 0.0356(18) -0.0011(12) -0.0078(12) 0.0094(11) C6 0.0259(14) 0.0224(15) 0.0380(18) 0.0014(12) -0.0065(12) 0.0119(11) C4 0.0223(13) 0.0219(14) 0.0312(16) 0.0015(11) -0.0043(11) 0.0092(11) C5 0.0263(14) 0.0200(14) 0.0354(18) 0.0033(12) -0.0087(12) 0.0063(11) C3 0.0189(12) 0.0206(13) 0.0298(16) 0.0034(11) -0.0041(10) 0.0077(10) C2 0.0253(13) 0.0213(14) 0.0336(17) 0.0018(11) -0.0028(11) 0.0114(11) C1 0.0324(15) 0.0243(15) 0.0381(18) 0.0017(12) -0.0027(13) 0.0151(12) C17 0.0271(15) 0.0202(15) 0.066(2) -0.0022(14) -0.0054(14) 0.0084(12) C16 0.0179(13) 0.0228(15) 0.063(2) 0.0000(14) -0.0021(13) 0.0063(11) C15 0.0216(13) 0.0233(14) 0.0284(16) 0.0029(11) 0.0024(11) 0.0063(11) C14 0.0319(16) 0.0212(15) 0.054(2) 0.0063(14) -0.0105(14) 0.0056(12) C13 0.0261(15) 0.0205(15) 0.061(2) 0.0075(14) -0.0129(14) 0.0038(11) C8 0.0247(13) 0.0210(14) 0.0361(18) -0.0041(12) -0.0075(12) 0.0064(11) N2 0.0223(12) 0.0258(13) 0.0498(17) 0.0037(11) -0.0063(11) 0.0068(10) N1 0.0284(13) 0.0345(15) 0.0485(17) -0.0110(12) -0.0199(11) 0.0141(11) O6 0.0376(13) 0.0609(17) 0.0584(17) 0.0173(13) -0.0023(11) 0.0253(12) O1 0.0351(12) 0.0261(12) 0.0640(16) 0.0074(10) -0.0126(10) 0.0168(9) O2 0.0417(14) 0.0236(12) 0.106(2) 0.0208(13) 0.0075(14) 0.0100(10) O3 0.0347(12) 0.0252(12) 0.087(2) 0.0070(12) -0.0309(12) 0.0014(9) O4 0.0382(12) 0.0186(11) 0.0675(17) -0.0011(10) -0.0194(11) 0.0103(9) O5 0.0452(14) 0.0723(19) 0.0655(18) -0.0310(15) -0.0295(13) 0.0380(14) Zn1 0.02277(18) 0.01805(18) 0.0544(3) 0.00335(14) -0.01079(14) 0.00709(13) O7W 0.0564(17) 0.0488(17) 0.0543(18) -0.0079(13) 0.0107(13) -0.0032(13) _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 C11 C10 1.378(5) . ? C11 C12 1.382(4) 2_866 ? C11 H11 0.9300 . ? C12 C11 1.382(4) 2_866 ? C12 C10 1.388(4) . ? C12 H12 0.9300 . ? C10 C9 1.502(4) . ? C9 O5 1.220(4) . ? C9 N1 1.340(4) . ? C7 C8 1.378(4) . ? C7 C6 1.395(4) . ? C7 N1 1.415(3) . ? C6 C4 1.390(4) . ? C6 H6 0.9300 . ? C4 C3 1.391(4) . ? C4 C5 1.505(4) . ? C5 O3 1.231(3) . ? C5 O4 1.267(3) . ? C3 C2 1.391(4) . ? C3 H3 0.9300 . ? C2 C8 1.389(4) . ? C2 C1 1.503(4) . ? C1 O2 1.237(4) . ? C1 O1 1.275(3) . ? C17 N2 1.335(4) . ? C17 C16 1.375(4) . ? C17 H17 0.9300 . ? C16 C15 1.374(4) . ? C16 H16 0.9300 . ? C15 C14 1.385(4) . ? C15 C15 1.490(5) 2_565 ? C14 C13 1.375(4) . ? C14 H14 0.9300 . ? C13 N2 1.344(4) . ? C13 H13 0.9300 . ? C8 H8 0.9300 . ? N2 Zn1 2.047(2) . ? N1 H1 0.8600 . ? O6 Zn1 2.000(3) . ? O6 H6A 0.8501 . ? O6 H6B 0.8500 . ? O1 Zn1 1.940(2) . ? O4 Zn1 1.925(2) 1_545 ? Zn1 O4 1.925(2) 1_565 ? O7W H7WA 0.8500 . ? O7W H7WB 0.8500 . ? 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 C10 C11 C12 119.8(3) . 2_866 ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 2_866 . ? C11 C12 C10 120.8(3) 2_866 . ? C11 C12 H12 119.6 2_866 . ? C10 C12 H12 119.6 . . ? C11 C10 C12 119.4(3) . . ? C11 C10 C9 122.9(3) . . ? C12 C10 C9 117.6(3) . . ? O5 C9 N1 123.4(3) . . ? O5 C9 C10 120.4(3) . . ? N1 C9 C10 116.2(3) . . ? C8 C7 C6 119.9(2) . . ? C8 C7 N1 118.8(3) . . ? C6 C7 N1 121.3(3) . . ? C4 C6 C7 119.7(3) . . ? C4 C6 H6 120.2 . . ? C7 C6 H6 120.2 . . ? C6 C4 C3 120.2(3) . . ? C6 C4 C5 119.4(2) . . ? C3 C4 C5 120.4(2) . . ? O3 C5 O4 123.3(3) . . ? O3 C5 C4 120.4(2) . . ? O4 C5 C4 116.3(2) . . ? C4 C3 C2 120.0(2) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C8 C2 C3 119.4(3) . . ? C8 C2 C1 119.9(3) . . ? C3 C2 C1 120.6(2) . . ? O2 C1 O1 123.8(3) . . ? O2 C1 C2 120.2(3) . . ? O1 C1 C2 115.9(3) . . ? N2 C17 C16 123.4(3) . . ? N2 C17 H17 118.3 . . ? C16 C17 H17 118.3 . . ? C15 C16 C17 119.9(3) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C15 C14 117.0(3) . . ? C16 C15 C15 121.5(3) . 2_565 ? C14 C15 C15 121.5(3) . 2_565 ? C13 C14 C15 120.2(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? N2 C13 C14 122.5(3) . . ? N2 C13 H13 118.8 . . ? C14 C13 H13 118.8 . . ? C7 C8 C2 120.8(3) . . ? C7 C8 H8 119.6 . . ? C2 C8 H8 119.6 . . ? C17 N2 C13 116.9(2) . . ? C17 N2 Zn1 123.9(2) . . ? C13 N2 Zn1 118.13(19) . . ? C9 N1 C7 126.4(3) . . ? C9 N1 H1 116.8 . . ? C7 N1 H1 116.8 . . ? Zn1 O6 H6A 109.6 . . ? Zn1 O6 H6B 109.2 . . ? H6A O6 H6B 109.5 . . ? C1 O1 Zn1 116.0(2) . . ? C5 O4 Zn1 119.44(19) . 1_545 ? O4 Zn1 O1 118.54(10) 1_565 . ? O4 Zn1 O6 109.30(12) 1_565 . ? O1 Zn1 O6 106.40(11) . . ? O4 Zn1 N2 125.05(10) 1_565 . ? O1 Zn1 N2 97.69(10) . . ? O6 Zn1 N2 96.68(11) . . ? H7WA O7W H7WB 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 C12 C11 C10 C12 0.4(6) 2_866 . . . ? C12 C11 C10 C9 176.6(4) 2_866 . . . ? C11 C12 C10 C11 -0.4(7) 2_866 . . . ? C11 C12 C10 C9 -176.8(4) 2_866 . . . ? C11 C10 C9 O5 -145.1(4) . . . . ? C12 C10 C9 O5 31.2(5) . . . . ? C11 C10 C9 N1 33.9(5) . . . . ? C12 C10 C9 N1 -149.8(4) . . . . ? C8 C7 C6 C4 0.0(5) . . . . ? N1 C7 C6 C4 177.4(3) . . . . ? C7 C6 C4 C3 -1.7(5) . . . . ? C7 C6 C4 C5 176.3(3) . . . . ? C6 C4 C5 O3 179.3(3) . . . . ? C3 C4 C5 O3 -2.7(5) . . . . ? C6 C4 C5 O4 -1.3(4) . . . . ? C3 C4 C5 O4 176.7(3) . . . . ? C6 C4 C3 C2 2.5(4) . . . . ? C5 C4 C3 C2 -175.5(3) . . . . ? C4 C3 C2 C8 -1.6(4) . . . . ? C4 C3 C2 C1 175.9(3) . . . . ? C8 C2 C1 O2 23.9(5) . . . . ? C3 C2 C1 O2 -153.6(3) . . . . ? C8 C2 C1 O1 -157.6(3) . . . . ? C3 C2 C1 O1 24.9(4) . . . . ? N2 C17 C16 C15 0.6(6) . . . . ? C17 C16 C15 C14 1.4(5) . . . . ? C17 C16 C15 C15 -177.4(4) . . . 2_565 ? C16 C15 C14 C13 -1.5(5) . . . . ? C15 C15 C14 C13 177.3(4) 2_565 . . . ? C15 C14 C13 N2 -0.3(6) . . . . ? C6 C7 C8 C2 1.0(5) . . . . ? N1 C7 C8 C2 -176.5(3) . . . . ? C3 C2 C8 C7 -0.1(5) . . . . ? C1 C2 C8 C7 -177.7(3) . . . . ? C16 C17 N2 C13 -2.4(5) . . . . ? C16 C17 N2 Zn1 166.1(3) . . . . ? C14 C13 N2 C17 2.2(5) . . . . ? C14 C13 N2 Zn1 -166.9(3) . . . . ? O5 C9 N1 C7 2.1(6) . . . . ? C10 C9 N1 C7 -176.8(3) . . . . ? C8 C7 N1 C9 -146.2(3) . . . . ? C6 C7 N1 C9 36.4(5) . . . . ? O2 C1 O1 Zn1 3.3(4) . . . . ? C2 C1 O1 Zn1 -175.1(2) . . . . ? O3 C5 O4 Zn1 15.0(5) . . . 1_545 ? C4 C5 O4 Zn1 -164.4(2) . . . 1_545 ? C1 O1 Zn1 O4 -49.7(3) . . . 1_565 ? C1 O1 Zn1 O6 73.8(2) . . . . ? C1 O1 Zn1 N2 173.1(2) . . . . ? C17 N2 Zn1 O4 39.2(3) . . . 1_565 ? C13 N2 Zn1 O4 -152.5(2) . . . 1_565 ? C17 N2 Zn1 O1 172.3(3) . . . . ? C13 N2 Zn1 O1 -19.4(3) . . . . ? C17 N2 Zn1 O6 -80.1(3) . . . . ? C13 N2 Zn1 O6 88.2(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O7W H7WB O5 0.85 1.96 2.801(4) 170.4 2_766 O7W H7WA O2 0.85 2.09 2.928(4) 167.7 2_776 O6 H6B O3 0.85 1.82 2.658(3) 167.7 2_665 O6 H6A O7W 0.85 1.94 2.681(4) 144.2 1_554 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.371 _refine_diff_density_min -0.368 _refine_diff_density_rms 0.085 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 -0.019 0.000 0.500 288 41 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 937930'