# 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_1 _database_code_depnum_ccdc_archive 'CCDC 885397' #============================================================================== _audit_creation_date 2012-06-04T19:54:09-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C25 H16 N O6 Zn, C3 H7 N O' _chemical_formula_sum 'C56 H46 N4 O14 Zn2' _chemical_formula_weight 1129.71 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.289(3) _cell_length_b 16.467(3) _cell_length_c 13.711(3) _cell_angle_alpha 90 _cell_angle_beta 117.02(3) _cell_angle_gamma 90 _cell_volume 2673.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_wavelength 0.65 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour white _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.404 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1164 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.967 _exptl_absorpt_process_details 'HKL3000 Scalepack' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 95(2) _diffrn_radiation_wavelength 0.65 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'PLSII 2D bending magnet' _diffrn_radiation_monochromator 'Si(111) double crystal monochromator' _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_unetI/netI 0.0278 _diffrn_reflns_number 39643 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 33.39 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_full 0.937 _diffrn_measured_fraction_theta_max 0.778 _diffrn_measurement_device_type 'ADSC Q210 CCD area detector' _diffrn_measurement_method 'omega scan' _reflns_number_total 10576 _reflns_number_gt 9689 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'PAL ADSC Quantum-210 ADX Program' _computing_cell_refinement HKL3000 _computing_data_reduction HKL3000 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0978P)^2^+1.4973P] 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_number_reflns 10576 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1537 _refine_ls_wR_factor_gt 0.149 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.993 _refine_diff_density_min -2.1 _refine_diff_density_rms 0.165 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 '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' 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 0.907483(13) 0.497043(8) 0.885779(12) 0.01243(6) Uani 1 1 d . . . O1 O 1.00783(10) 0.57389(7) 0.85321(9) 0.0234(2) Uani 1 1 d . . . O2 O 1.14083(10) 0.58118(7) 1.02770(10) 0.0252(2) Uani 1 1 d . . . O3 O 1.36076(11) 0.83324(7) 1.03387(10) 0.0280(2) Uani 1 1 d . . . O4 O 1.55446(12) 0.73153(11) 1.46424(11) 0.0402(4) Uani 1 1 d . . . O5 O 1.86414(10) 0.90871(7) 1.45701(9) 0.0231(2) Uani 1 1 d . . . O6 O 1.99928(10) 0.90510(7) 1.63073(9) 0.0240(2) Uani 1 1 d . . . N1 N 0.76121(11) 0.49957(6) 0.74219(10) 0.01432(19) Uani 1 1 d . . . C1 C 0.66289(13) 0.48816(10) 0.74632(12) 0.0216(2) Uani 1 1 d . . . H1 H 0.6645 0.4797 0.8141 0.026 Uiso 1 1 calc R . . C2 C 0.55939(13) 0.48847(10) 0.65348(12) 0.0210(2) Uani 1 1 d . . . H2 H 0.4933 0.4807 0.6598 0.025 Uiso 1 1 calc R . . C3 C 0.55436(11) 0.50039(6) 0.55088(10) 0.0114(2) Uani 1 1 d . . . C4 C 0.65707(12) 0.51272(9) 0.54766(11) 0.0180(2) Uani 1 1 d . . . H4 H 0.6582 0.5212 0.4811 0.022 Uiso 1 1 calc R . . C5 C 0.75717(12) 0.51211(9) 0.64454(12) 0.0181(2) Uani 1 1 d . . . H5 H 0.8246 0.5209 0.641 0.022 Uiso 1 1 calc R . . C6 C 1.09726(11) 0.60226(8) 0.92885(11) 0.0168(2) Uani 1 1 d . . . C7 C 1.15588(11) 0.66847(8) 0.89907(11) 0.0166(2) Uani 1 1 d . . . C8 C 1.12805(12) 0.68488(9) 0.79015(11) 0.0207(2) Uani 1 1 d . . . H8 H 1.075 0.6531 0.7345 0.025 Uiso 1 1 calc R . . C9 C 1.18058(13) 0.74952(9) 0.76525(12) 0.0233(3) Uani 1 1 d . . . H9 H 1.1625 0.7606 0.6926 0.028 Uiso 1 1 calc R . . C10 C 1.25938(13) 0.79730(9) 0.84786(13) 0.0220(2) Uani 1 1 d . . . H10 H 1.2943 0.8401 0.8309 0.026 Uiso 1 1 calc R . . C11 C 1.28580(12) 0.78064(8) 0.95650(12) 0.0201(2) Uani 1 1 d . . . C12 C 1.23548(12) 0.71594(8) 0.98279(11) 0.0184(2) Uani 1 1 d . . . H12 H 1.2547 0.7044 1.0555 0.022 Uiso 1 1 calc R . . C13 C 1.41073(13) 0.80725(9) 1.14178(13) 0.0244(3) Uani 1 1 d . . . C14 C 1.47883(14) 0.73880(11) 1.17201(14) 0.0279(3) Uani 1 1 d . . . H14 H 1.4906 0.7097 1.12 0.034 Uiso 1 1 calc R . . C15 C 1.52930(14) 0.71402(12) 1.28062(14) 0.0299(3) Uani 1 1 d . . . H15 H 1.5751 0.6681 1.3023 0.036 Uiso 1 1 calc R . . C16 C 1.51019(15) 0.75895(12) 1.35625(14) 0.0298(3) Uani 1 1 d . . . C17 C 1.44413(17) 0.82800(12) 1.32652(15) 0.0339(4) Uani 1 1 d . . . H17 H 1.4337 0.8577 1.3789 0.041 Uiso 1 1 calc R . . C18 C 1.39339(16) 0.85277(10) 1.21783(15) 0.0304(3) Uani 1 1 d . . . H18 H 1.3485 0.8991 1.1965 0.037 Uiso 1 1 calc R . . C19 C 1.66481(13) 0.75077(9) 1.53263(12) 0.0233(3) Uani 1 1 d . . . C20 C 1.71022(14) 0.71445(9) 1.63593(14) 0.0239(3) Uani 1 1 d . . . H20 H 1.6668 0.6789 1.6539 0.029 Uiso 1 1 calc R . . C21 C 1.82034(14) 0.73183(10) 1.71136(14) 0.0261(3) Uani 1 1 d . . . H21 H 1.8515 0.7071 1.7798 0.031 Uiso 1 1 calc R . . C22 C 1.88462(12) 0.78629(9) 1.68498(12) 0.0227(2) Uani 1 1 d . . . H22 H 1.9582 0.7983 1.7362 0.027 Uiso 1 1 calc R . . C23 C 1.83872(11) 0.82273(8) 1.58186(11) 0.0174(2) Uani 1 1 d . . . C24 C 1.72830(13) 0.80458(9) 1.50442(12) 0.0218(2) Uani 1 1 d . . . H24 H 1.6977 0.828 1.4352 0.026 Uiso 1 1 calc R . . C25 C 1.90600(11) 0.88335(7) 1.55409(11) 0.0166(2) Uani 1 1 d . . . N1S N 0.08082(14) 0.09720(11) 0.08985(14) 0.0334(3) Uani 1 1 d . . . O1S O 0.26265(16) 0.05701(13) 0.14031(16) 0.0535(4) Uani 1 1 d . . . C1S C 0.18062(19) 0.10275(14) 0.09018(18) 0.0392(4) Uani 1 1 d . . . H1S H 0.19 0.1445 0.0494 0.047 Uiso 1 1 calc R . . C2S C 0.0590(2) 0.03388(16) 0.1512(2) 0.0479(6) Uani 1 1 d . . . H2S1 H -0.0166 0.0393 0.1423 0.072 Uiso 1 1 calc R . . H2S2 H 0.1116 0.0387 0.2274 0.072 Uiso 1 1 calc R . . H2S3 H 0.0676 -0.0183 0.1246 0.072 Uiso 1 1 calc R . . C3S C -0.0082(2) 0.1542(2) 0.0282(2) 0.0591(8) Uani 1 1 d . . . H3S1 H -0.0737 0.1418 0.0378 0.089 Uiso 1 1 calc R . . H3S2 H -0.0269 0.1505 -0.0481 0.089 Uiso 1 1 calc R . . H3S3 H 0.0169 0.2083 0.0538 0.089 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 0.00839(9) 0.01477(9) 0.00827(9) 0.00022(3) -0.00135(8) 0.00032(3) O1 0.0204(5) 0.0267(5) 0.0190(4) -0.0006(3) 0.0054(4) -0.0078(4) O2 0.0205(5) 0.0294(5) 0.0193(5) 0.0092(4) 0.0034(5) -0.0049(4) O3 0.0321(6) 0.0204(5) 0.0264(5) -0.0008(4) 0.0088(5) -0.0098(4) O4 0.0270(6) 0.0629(9) 0.0234(6) 0.0026(5) 0.0050(6) -0.0255(6) O5 0.0193(5) 0.0262(5) 0.0176(4) 0.0048(3) 0.0029(4) -0.0065(3) O6 0.0189(5) 0.0257(5) 0.0190(5) 0.0023(3) 0.0015(4) -0.0082(4) N1 0.0106(5) 0.0171(5) 0.0104(5) -0.0002(3) 0.0005(5) 0.0007(3) C1 0.0116(6) 0.0399(7) 0.0091(5) 0.0010(4) 0.0010(5) 0.0014(5) C2 0.0099(6) 0.0403(7) 0.0093(5) 0.0014(4) 0.0013(6) 0.0013(4) C3 0.0088(6) 0.0141(5) 0.0071(5) -0.0001(3) 0.0000(5) 0.0006(3) C4 0.0125(6) 0.0268(5) 0.0112(5) 0.0020(4) 0.0024(5) -0.0036(4) C5 0.0110(6) 0.0269(5) 0.0123(5) 0.0018(4) 0.0018(5) -0.0031(4) C6 0.0150(5) 0.0158(5) 0.0179(5) 0.0016(4) 0.0061(5) -0.0004(3) C7 0.0154(5) 0.0165(5) 0.0162(5) 0.0024(4) 0.0057(5) 0.0002(3) C8 0.0199(6) 0.0238(6) 0.0165(5) 0.0021(4) 0.0066(5) -0.0011(4) C9 0.0237(7) 0.0259(6) 0.0206(6) 0.0058(4) 0.0104(6) 0.0008(5) C10 0.0228(6) 0.0189(5) 0.0254(6) 0.0051(4) 0.0119(6) 0.0001(4) C11 0.0199(6) 0.0164(5) 0.0224(6) 0.0009(4) 0.0084(5) -0.0016(4) C12 0.0176(6) 0.0177(5) 0.0179(5) 0.0014(4) 0.0063(5) -0.0021(4) C13 0.0231(7) 0.0230(6) 0.0243(6) -0.0040(4) 0.0083(6) -0.0096(4) C14 0.0239(7) 0.0308(7) 0.0249(7) -0.0031(5) 0.0075(7) -0.0029(5) C15 0.0198(7) 0.0385(8) 0.0253(7) 0.0003(6) 0.0048(6) -0.0051(5) C16 0.0231(7) 0.0407(8) 0.0216(6) -0.0032(6) 0.0067(6) -0.0172(6) C17 0.0381(9) 0.0352(8) 0.0310(8) -0.0116(6) 0.0181(8) -0.0165(7) C18 0.0340(8) 0.0240(7) 0.0342(8) -0.0063(5) 0.0162(7) -0.0088(5) C19 0.0205(6) 0.0274(6) 0.0208(6) -0.0020(5) 0.0083(6) -0.0090(5) C20 0.0262(7) 0.0203(6) 0.0281(7) 0.0025(5) 0.0148(6) -0.0034(4) C21 0.0241(7) 0.0241(6) 0.0281(7) 0.0098(5) 0.0100(6) 0.0005(5) C22 0.0185(6) 0.0230(6) 0.0224(6) 0.0069(4) 0.0058(6) 0.0001(4) C23 0.0161(5) 0.0156(5) 0.0185(5) 0.0004(4) 0.0061(5) -0.0021(4) C24 0.0197(6) 0.0248(6) 0.0183(5) -0.0008(4) 0.0063(5) -0.0075(4) C25 0.0152(5) 0.0149(5) 0.0175(5) 0.0003(3) 0.0055(5) -0.0019(3) N1S 0.0358(8) 0.0384(8) 0.0304(7) -0.0042(6) 0.0188(7) 0.0001(6) O1S 0.0531(10) 0.0626(11) 0.0609(11) 0.0010(9) 0.0399(10) 0.0140(8) C1S 0.0461(11) 0.0426(10) 0.0392(9) -0.0011(7) 0.0285(10) -0.0008(8) C2S 0.0588(14) 0.0506(13) 0.0485(12) -0.0134(10) 0.0367(12) -0.0216(10) C3S 0.0528(16) 0.080(2) 0.0336(10) -0.0041(11) 0.0102(11) 0.0269(13) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 O1 2.0297(11) . ? Zn1 O6 2.0332(11) 2_847 ? Zn1 O2 2.0422(11) 3_767 ? Zn1 N1 2.0443(16) . ? Zn1 O5 2.0507(11) 4_475 ? Zn1 Zn1 2.9781(13) 3_767 ? O1 C6 1.2596(18) . ? O2 C6 1.2568(17) . ? O2 Zn1 2.0422(11) 3_767 ? O3 C11 1.3813(18) . ? O3 C13 1.386(2) . ? O4 C19 1.371(2) . ? O4 C16 1.397(2) . ? O5 C25 1.2581(17) . ? O5 Zn1 2.0507(11) 4_676 ? O6 C25 1.2592(18) . ? O6 Zn1 2.0332(11) 2_857 ? N1 C5 1.3315(19) . ? N1 C1 1.346(2) . ? C1 C2 1.386(2) . ? C2 C3 1.3917(19) . ? C3 C4 1.4004(19) . ? C3 C3 1.484(3) 3_666 ? C4 C5 1.389(2) . ? C6 C7 1.5004(18) . ? C7 C8 1.3922(19) . ? C7 C12 1.394(2) . ? C8 C9 1.398(2) . ? C9 C10 1.386(2) . ? C10 C11 1.394(2) . ? C11 C12 1.3896(18) . ? C13 C14 1.386(2) . ? C13 C18 1.386(2) . ? C14 C15 1.388(2) . ? C15 C16 1.388(3) . ? C16 C17 1.380(3) . ? C17 C18 1.389(3) . ? C19 C24 1.3940(19) . ? C19 C20 1.397(2) . ? C20 C21 1.385(2) . ? C21 C22 1.395(2) . ? C22 C23 1.396(2) . ? C23 C24 1.398(2) . ? C23 C25 1.5001(18) . ? N1S C1S 1.327(3) . ? N1S C3S 1.445(3) . ? N1S C2S 1.449(3) . ? O1S C1S 1.244(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 O1 Zn1 O6 86.86(5) . 2_847 ? O1 Zn1 O2 158.80(5) . 3_767 ? O6 Zn1 O2 87.90(6) 2_847 3_767 ? O1 Zn1 N1 101.99(5) . . ? O6 Zn1 N1 105.60(5) 2_847 . ? O2 Zn1 N1 99.21(5) 3_767 . ? O1 Zn1 O5 89.30(5) . 4_475 ? O6 Zn1 O5 159.04(5) 2_847 4_475 ? O2 Zn1 O5 88.29(6) 3_767 4_475 ? N1 Zn1 O5 95.36(5) . 4_475 ? O1 Zn1 Zn1 84.26(4) . 3_767 ? O6 Zn1 Zn1 83.55(4) 2_847 3_767 ? O2 Zn1 Zn1 74.75(4) 3_767 3_767 ? N1 Zn1 Zn1 169.05(4) . 3_767 ? O5 Zn1 Zn1 75.56(3) 4_475 3_767 ? C6 O1 Zn1 121.24(9) . . ? C6 O2 Zn1 133.49(10) . 3_767 ? C11 O3 C13 117.05(11) . . ? C19 O4 C16 117.06(13) . . ? C25 O5 Zn1 132.08(10) . 4_676 ? C25 O6 Zn1 122.52(9) . 2_857 ? C5 N1 C1 117.86(13) . . ? C5 N1 Zn1 123.91(10) . . ? C1 N1 Zn1 118.23(10) . . ? N1 C1 C2 122.54(13) . . ? C1 C2 C3 120.05(13) . . ? C2 C3 C4 116.90(12) . . ? C2 C3 C3 121.89(15) . 3_666 ? C4 C3 C3 121.21(14) . 3_666 ? C5 C4 C3 119.51(12) . . ? N1 C5 C4 123.13(13) . . ? O2 C6 O1 125.84(13) . . ? O2 C6 C7 116.90(12) . . ? O1 C6 C7 117.25(12) . . ? C8 C7 C12 120.45(12) . . ? C8 C7 C6 121.01(12) . . ? C12 C7 C6 118.48(11) . . ? C7 C8 C9 119.41(13) . . ? C10 C9 C8 120.56(13) . . ? C9 C10 C11 119.45(13) . . ? O3 C11 C12 123.08(13) . . ? O3 C11 C10 116.16(12) . . ? C12 C11 C10 120.73(13) . . ? C11 C12 C7 119.39(12) . . ? C14 C13 C18 121.61(16) . . ? C14 C13 O3 120.11(14) . . ? C18 C13 O3 118.25(15) . . ? C13 C14 C15 119.45(16) . . ? C16 C15 C14 118.79(17) . . ? C17 C16 C15 121.75(17) . . ? C17 C16 O4 118.98(17) . . ? C15 C16 O4 119.20(19) . . ? C16 C17 C18 119.51(16) . . ? C13 C18 C17 118.87(17) . . ? O4 C19 C24 123.44(14) . . ? O4 C19 C20 115.44(13) . . ? C24 C19 C20 121.09(14) . . ? C21 C20 C19 119.46(13) . . ? C20 C21 C22 120.20(14) . . ? C21 C22 C23 120.12(14) . . ? C22 C23 C24 120.17(13) . . ? C22 C23 C25 120.44(12) . . ? C24 C23 C25 119.37(12) . . ? C19 C24 C23 118.94(13) . . ? O5 C25 O6 125.67(12) . . ? O5 C25 C23 117.47(12) . . ? O6 C25 C23 116.86(12) . . ? C1S N1S C3S 120.5(2) . . ? C1S N1S C2S 120.7(2) . . ? C3S N1S C2S 118.8(2) . . ? O1S C1S N1S 125.7(2) . . ? # 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 0.500 0.000 0.500 153 18 ' ' 2 0.500 0.500 1.000 153 18 ' ' _platon_squeeze_details ; ; #----------------------------------------------------------------------------# # End of CIF # #----------------------------------------------------------------------------#