# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ju-491 #TrackingRef 'Complex-1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H22 Cl2 Cu2 N4 O8' _chemical_formula_weight 764.50 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 8.9063(6) _cell_length_b 9.0860(5) _cell_length_c 11.3268(6) _cell_angle_alpha 92.966(4) _cell_angle_beta 93.718(5) _cell_angle_gamma 114.679(6) _cell_volume 827.97(8) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3219 _cell_measurement_theta_min 5.2005 _cell_measurement_theta_max 37.4274 _exptl_crystal_description 'triangular plate' _exptl_crystal_colour 'dark grey' _exptl_crystal_size_max .56 _exptl_crystal_size_mid .5 _exptl_crystal_size_min .2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.533 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 386 _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.68106 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.5081 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15329 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0667 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 5.21 _diffrn_reflns_theta_max 37.52 _reflns_number_total 8315 _reflns_number_gt 4874 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 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^)+(0.0870P)^2^] 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 8315 _refine_ls_number_parameters 209 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1130 _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.1862 _refine_ls_wR_factor_gt 0.1636 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 Cu1 Cu1 0.06063(3) 0.42013(3) 0.38067(2) 0.03664(7) Uani 1 1 d . . . Cl1 Cl 0.09493(7) 0.70176(7) 0.47363(5) 0.04287(12) Uani 1 1 d . . . O1 O -0.12951(18) 0.3632(2) 0.26241(14) 0.0469(4) Uani 1 1 d . . . O2 O -0.26816(17) 0.38183(17) 0.10035(14) 0.0399(4) Uani 1 1 d . . . O3 O 0.3298(2) 1.1532(2) 0.0312(2) 0.0733(7) Uani 1 1 d . . . O4 O 0.51699(18) 1.09406(18) 0.13124(17) 0.0469(4) Uani 1 1 d . . . H4 H 0.5821 1.1813 0.1106 0.070 Uiso 1 1 calc R . . N1 N 0.20762(17) 0.53265(18) 0.25964(14) 0.0279(3) Uani 1 1 d . . . N2 N 0.2417(2) 0.3482(2) 0.41600(17) 0.0424(4) Uani 1 1 d . . . C1 C -0.1407(2) 0.4330(2) 0.17067(18) 0.0315(4) Uani 1 1 d . . . C2 C 0.0006(2) 0.5898(2) 0.14516(17) 0.0293(4) Uani 1 1 d . . . C3 C -0.0382(2) 0.6910(2) 0.0748(2) 0.0389(5) Uani 1 1 d . . . H3A H -0.1467 0.6573 0.0411 0.047 Uiso 1 1 calc R . . C4 C 0.0808(2) 0.8414(3) 0.0534(2) 0.0440(5) Uani 1 1 d . . . H4A H 0.0527 0.9075 0.0050 0.053 Uiso 1 1 calc R . . C5 C 0.2435(2) 0.8938(2) 0.1046(2) 0.0364(5) Uani 1 1 d . . . C6 C 0.2860(2) 0.7910(2) 0.17198(17) 0.0310(4) Uani 1 1 d . . . H6A H 0.3947 0.8245 0.2051 0.037 Uiso 1 1 calc R . . C7 C 0.1659(2) 0.6379(2) 0.18972(16) 0.0281(4) Uani 1 1 d . . . C8 C 0.3671(3) 1.0612(3) 0.0850(2) 0.0406(5) Uani 1 1 d . . . C9 C 0.3342(2) 0.5012(2) 0.24813(17) 0.0322(4) Uani 1 1 d . . . C10 C 0.4493(3) 0.5533(3) 0.1534(2) 0.0439(5) Uani 1 1 d . . . H10A H 0.4190 0.6207 0.1035 0.066 Uiso 1 1 calc R . . H10B H 0.4423 0.4592 0.1064 0.066 Uiso 1 1 calc R . . H10C H 0.5609 0.6135 0.1890 0.066 Uiso 1 1 calc R . . C11 C 0.3573(2) 0.3964(3) 0.33702(19) 0.0364(4) Uani 1 1 d . . . C12 C 0.4858(3) 0.3483(3) 0.3408(2) 0.0483(6) Uani 1 1 d . . . H12A H 0.5655 0.3834 0.2869 0.058 Uiso 1 1 calc R . . C13 C 0.4941(3) 0.2470(4) 0.4259(3) 0.0597(7) Uani 1 1 d . . . H13A H 0.5800 0.2141 0.4302 0.072 Uiso 1 1 calc R . . C14 C 0.3752(4) 0.1961(4) 0.5033(3) 0.0699(8) Uani 1 1 d . . . H14A H 0.3778 0.1261 0.5596 0.084 Uiso 1 1 calc R . . C15 C 0.2496(3) 0.2499(4) 0.4973(3) 0.0584(7) Uani 1 1 d . . . H15A H 0.1696 0.2165 0.5511 0.070 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 Cu1 0.03055(10) 0.04488(13) 0.03738(12) 0.01983(10) 0.01207(9) 0.01568(9) Cl1 0.0450(2) 0.0443(3) 0.0428(2) 0.02053(19) 0.01965(19) 0.01832(19) O1 0.0301(6) 0.0498(8) 0.0469(8) 0.0251(7) 0.0018(6) 0.0011(6) O2 0.0270(6) 0.0346(7) 0.0461(8) 0.0136(6) -0.0007(6) 0.0009(5) O3 0.0463(9) 0.0415(8) 0.1229(17) 0.0440(10) -0.0033(10) 0.0071(7) O4 0.0314(7) 0.0308(7) 0.0668(10) 0.0173(7) 0.0027(7) 0.0004(5) N1 0.0238(5) 0.0258(6) 0.0347(7) 0.0081(5) 0.0058(5) 0.0100(5) N2 0.0370(8) 0.0521(10) 0.0430(9) 0.0211(8) 0.0086(7) 0.0211(7) C1 0.0239(7) 0.0296(8) 0.0368(9) 0.0093(7) 0.0077(6) 0.0058(6) C2 0.0237(7) 0.0253(7) 0.0342(8) 0.0068(6) 0.0044(6) 0.0053(6) C3 0.0249(7) 0.0319(9) 0.0564(12) 0.0155(8) 0.0012(8) 0.0076(6) C4 0.0310(8) 0.0327(9) 0.0647(14) 0.0208(9) 0.0025(9) 0.0084(7) C5 0.0280(7) 0.0284(8) 0.0487(11) 0.0132(8) 0.0066(7) 0.0063(6) C6 0.0242(7) 0.0278(8) 0.0355(9) 0.0080(7) 0.0035(6) 0.0050(6) C7 0.0236(6) 0.0284(8) 0.0305(8) 0.0091(6) 0.0057(6) 0.0079(6) C8 0.0337(9) 0.0282(9) 0.0523(12) 0.0116(8) 0.0030(9) 0.0047(7) C9 0.0273(7) 0.0336(9) 0.0335(8) 0.0071(7) 0.0061(7) 0.0098(6) C10 0.0368(8) 0.0535(12) 0.0489(11) 0.0206(9) 0.0184(8) 0.0226(8) C11 0.0315(8) 0.0412(10) 0.0379(9) 0.0116(8) 0.0051(7) 0.0155(7) C12 0.0395(9) 0.0594(13) 0.0556(13) 0.0178(10) 0.0096(9) 0.0281(9) C13 0.0519(11) 0.0745(16) 0.0690(17) 0.0227(13) 0.0042(12) 0.0409(11) C14 0.0690(15) 0.0884(18) 0.0709(17) 0.0413(14) 0.0083(14) 0.0473(14) C15 0.0555(12) 0.0740(16) 0.0578(14) 0.0373(12) 0.0148(11) 0.0345(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 Cu1 O1 1.9576(15) . ? Cu1 N1 1.9744(15) . ? Cu1 N2 2.003(2) . ? Cu1 Cl1 2.2526(6) 2_566 ? Cu1 Cl1 2.6032(7) . ? Cl1 Cu1 2.2526(6) 2_566 ? O1 C1 1.265(2) . ? O2 C1 1.242(2) . ? O3 C8 1.200(3) . ? O4 C8 1.306(3) . ? O4 H4 0.8200 . ? N1 C9 1.286(3) . ? N1 C7 1.420(2) . ? N2 C15 1.334(3) . ? N2 C11 1.355(3) . ? C1 C2 1.513(2) . ? C2 C3 1.381(3) . ? C2 C7 1.399(2) . ? C3 C4 1.381(3) . ? C3 H3A 0.9300 . ? C4 C5 1.397(3) . ? C4 H4A 0.9300 . ? C5 C6 1.389(3) . ? C5 C8 1.498(3) . ? C6 C7 1.391(2) . ? C6 H6A 0.9300 . ? C9 C11 1.483(3) . ? C9 C10 1.489(3) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.385(3) . ? C12 C13 1.386(4) . ? C12 H12A 0.9300 . ? C13 C14 1.362(4) . ? C13 H13A 0.9300 . ? C14 C15 1.395(4) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? 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 O1 Cu1 N1 88.61(6) . . ? O1 Cu1 N2 137.57(9) . . ? N1 Cu1 N2 81.19(7) . . ? O1 Cu1 Cl1 94.49(5) . 2_566 ? N1 Cu1 Cl1 176.83(5) . 2_566 ? N2 Cu1 Cl1 96.89(6) . 2_566 ? O1 Cu1 Cl1 101.64(6) . . ? N1 Cu1 Cl1 88.81(5) . . ? N2 Cu1 Cl1 119.06(6) . . ? Cl1 Cu1 Cl1 89.94(2) 2_566 . ? Cu1 Cl1 Cu1 90.06(2) 2_566 . ? C1 O1 Cu1 128.87(12) . . ? C8 O4 H4 109.5 . . ? C9 N1 C7 124.48(16) . . ? C9 N1 Cu1 116.56(13) . . ? C7 N1 Cu1 118.94(12) . . ? C15 N2 C11 119.6(2) . . ? C15 N2 Cu1 127.76(18) . . ? C11 N2 Cu1 112.29(15) . . ? O2 C1 O1 122.64(15) . . ? O2 C1 C2 116.74(17) . . ? O1 C1 C2 120.56(16) . . ? C3 C2 C7 118.78(15) . . ? C3 C2 C1 117.33(16) . . ? C7 C2 C1 123.88(17) . . ? C2 C3 C4 121.33(18) . . ? C2 C3 H3A 119.3 . . ? C4 C3 H3A 119.3 . . ? C3 C4 C5 119.7(2) . . ? C3 C4 H4A 120.2 . . ? C5 C4 H4A 120.2 . . ? C6 C5 C4 119.70(16) . . ? C6 C5 C8 122.04(17) . . ? C4 C5 C8 118.26(19) . . ? C5 C6 C7 119.88(16) . . ? C5 C6 H6A 120.1 . . ? C7 C6 H6A 120.1 . . ? C6 C7 C2 120.38(17) . . ? C6 C7 N1 120.34(15) . . ? C2 C7 N1 119.16(14) . . ? O3 C8 O4 124.47(19) . . ? O3 C8 C5 122.4(2) . . ? O4 C8 C5 113.08(19) . . ? N1 C9 C11 114.21(17) . . ? N1 C9 C10 126.3(2) . . ? C11 C9 C10 119.39(19) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C12 121.1(2) . . ? N2 C11 C9 115.25(19) . . ? C12 C11 C9 123.6(2) . . ? C11 C12 C13 119.1(2) . . ? C11 C12 H12A 120.5 . . ? C13 C12 H12A 120.5 . . ? C14 C13 C12 119.4(3) . . ? C14 C13 H13A 120.3 . . ? C12 C13 H13A 120.3 . . ? C13 C14 C15 119.5(3) . . ? C13 C14 H14A 120.3 . . ? C15 C14 H14A 120.3 . . ? N2 C15 C14 121.3(3) . . ? N2 C15 H15A 119.3 . . ? C14 C15 H15A 119.3 . . ? 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 O1 Cu1 Cl1 Cu1 94.58(5) . . . 2_566 ? N1 Cu1 Cl1 Cu1 -177.09(5) . . . 2_566 ? N2 Cu1 Cl1 Cu1 -97.85(6) . . . 2_566 ? Cl1 Cu1 Cl1 Cu1 0.0 2_566 . . 2_566 ? N1 Cu1 O1 C1 -23.7(2) . . . . ? N2 Cu1 O1 C1 -99.0(2) . . . . ? Cl1 Cu1 O1 C1 155.6(2) 2_566 . . . ? Cl1 Cu1 O1 C1 64.8(2) . . . . ? O1 Cu1 N1 C9 -132.22(15) . . . . ? N2 Cu1 N1 C9 6.45(14) . . . . ? Cl1 Cu1 N1 C9 59.3(10) 2_566 . . . ? Cl1 Cu1 N1 C9 126.11(14) . . . . ? O1 Cu1 N1 C7 46.16(14) . . . . ? N2 Cu1 N1 C7 -175.18(14) . . . . ? Cl1 Cu1 N1 C7 -122.3(9) 2_566 . . . ? Cl1 Cu1 N1 C7 -55.51(12) . . . . ? O1 Cu1 N2 C15 -100.6(2) . . . . ? N1 Cu1 N2 C15 -178.7(2) . . . . ? Cl1 Cu1 N2 C15 3.8(2) 2_566 . . . ? Cl1 Cu1 N2 C15 97.6(2) . . . . ? O1 Cu1 N2 C11 72.39(18) . . . . ? N1 Cu1 N2 C11 -5.73(15) . . . . ? Cl1 Cu1 N2 C11 176.82(15) 2_566 . . . ? Cl1 Cu1 N2 C11 -89.40(16) . . . . ? Cu1 O1 C1 O2 177.99(17) . . . . ? Cu1 O1 C1 C2 -5.1(3) . . . . ? O2 C1 C2 C3 21.6(3) . . . . ? O1 C1 C2 C3 -155.5(2) . . . . ? O2 C1 C2 C7 -159.2(2) . . . . ? O1 C1 C2 C7 23.7(3) . . . . ? C7 C2 C3 C4 -3.6(4) . . . . ? C1 C2 C3 C4 175.6(2) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? C3 C4 C5 C6 3.1(4) . . . . ? C3 C4 C5 C8 -176.6(2) . . . . ? C4 C5 C6 C7 -1.1(3) . . . . ? C8 C5 C6 C7 178.6(2) . . . . ? C5 C6 C7 C2 -3.2(3) . . . . ? C5 C6 C7 N1 -179.23(19) . . . . ? C3 C2 C7 C6 5.6(3) . . . . ? C1 C2 C7 C6 -173.61(19) . . . . ? C3 C2 C7 N1 -178.4(2) . . . . ? C1 C2 C7 N1 2.4(3) . . . . ? C9 N1 C7 C6 -48.1(3) . . . . ? Cu1 N1 C7 C6 133.65(16) . . . . ? C9 N1 C7 C2 135.8(2) . . . . ? Cu1 N1 C7 C2 -42.4(2) . . . . ? C6 C5 C8 O3 -176.8(3) . . . . ? C4 C5 C8 O3 3.0(4) . . . . ? C6 C5 C8 O4 3.9(3) . . . . ? C4 C5 C8 O4 -176.4(2) . . . . ? C7 N1 C9 C11 176.06(16) . . . . ? Cu1 N1 C9 C11 -5.7(2) . . . . ? C7 N1 C9 C10 -6.9(3) . . . . ? Cu1 N1 C9 C10 171.41(16) . . . . ? C15 N2 C11 C12 -1.4(3) . . . . ? Cu1 N2 C11 C12 -175.03(18) . . . . ? C15 N2 C11 C9 178.1(2) . . . . ? Cu1 N2 C11 C9 4.5(2) . . . . ? N1 C9 C11 N2 0.6(3) . . . . ? C10 C9 C11 N2 -176.69(19) . . . . ? N1 C9 C11 C12 -179.9(2) . . . . ? C10 C9 C11 C12 2.8(3) . . . . ? N2 C11 C12 C13 1.0(4) . . . . ? C9 C11 C12 C13 -178.5(2) . . . . ? C11 C12 C13 C14 0.5(4) . . . . ? C12 C13 C14 C15 -1.5(5) . . . . ? C11 N2 C15 C14 0.4(4) . . . . ? Cu1 N2 C15 C14 172.9(2) . . . . ? C13 C14 C15 N2 1.1(5) . . . . ? 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 C10 H10A O2 0.96 2.59 3.403(3) 142.7 2_565 C10 H10B O3 0.96 2.60 3.510(3) 157.6 1_545 O4 H4 O2 0.82 1.77 2.5737(19) 167.3 1_665 _diffrn_measured_fraction_theta_max 0.951 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.797 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.102 # 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 -0.096 -0.023 0.255 45 6 ' ' 2 0.096 0.023 0.745 45 6 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 881999'