# Electronic Supplementary Material (ESI) for CrystEngComm # 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_Compound2 #TrackingRef 'Rodriguez_Dieguez_TZI.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H10 N4 O8 Zn2' _chemical_formula_weight 432.95 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 7.711(3) _cell_length_b 8.959(3) _cell_length_c 9.103(3) _cell_angle_alpha 88.460(5) _cell_angle_beta 88.793(4) _cell_angle_gamma 74.567(5) _cell_volume 605.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2077 _cell_measurement_theta_min 3.22 _cell_measurement_theta_max 28.08 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.373 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 432 _exptl_absorpt_coefficient_mu 4.016 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.491 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details 'Bruker SADABS (Bruker, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Axs APEX automatic diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3542 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI 0.0473 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 26.67 _reflns_number_total 2456 _reflns_number_gt 2015 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker smart' _computing_cell_refinement 'Bruker smart' _computing_data_reduction 'Bruker smart' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0643P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2456 _refine_ls_number_parameters 199 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.1098 _refine_ls_wR_factor_gt 0.1011 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.032 _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 1.01105(6) 0.13713(5) 0.09931(5) 0.01412(17) Uani 1 1 d . . . Zn2 Zn 0.01507(6) 0.18846(5) 0.73393(5) 0.01364(17) Uani 1 1 d . . . C1 C 0.3855(6) 0.2346(5) 0.8044(5) 0.0165(9) Uani 1 1 d . . . C2 C 0.4257(6) 0.2685(5) 0.6489(5) 0.0161(9) Uani 1 1 d . . . C3 C 0.5698(6) 0.1714(5) 0.5762(5) 0.0161(9) Uani 1 1 d . . . H3 H 0.6471 0.0899 0.6271 0.019 Uiso 1 1 calc R . . C4 C 0.5993(6) 0.1956(5) 0.4269(5) 0.0145(9) Uani 1 1 d . . . C5 C 0.4831(6) 0.3150(5) 0.3499(5) 0.0149(9) Uani 1 1 d . . . H5 H 0.5023 0.3299 0.2500 0.018 Uiso 1 1 calc R . . C6 C 0.3370(6) 0.4130(5) 0.4222(5) 0.0158(9) Uani 1 1 d . . . C7 C 0.3096(6) 0.3917(5) 0.5725(5) 0.0166(9) Uani 1 1 d . . . H7 H 0.2146 0.4589 0.6217 0.020 Uiso 1 1 calc R . . C8 C 0.7534(6) 0.0908(5) 0.3446(5) 0.0146(9) Uani 1 1 d . . . C9 C 0.2063(6) 0.5357(5) 0.3356(5) 0.0198(10) Uani 1 1 d . . . N1 N 0.2234(5) 0.2231(4) 0.8463(4) 0.0148(8) Uani 1 1 d . . . N2 N 0.2399(5) 0.1815(4) 0.9906(4) 0.0195(8) Uani 1 1 d . . . N3 N 0.4062(5) 0.1691(5) 1.0324(4) 0.0237(9) Uani 1 1 d . . . N4 N 0.5010(5) 0.2017(5) 0.9145(4) 0.0202(9) Uani 1 1 d . . . O1A O 0.8986(4) 0.1039(3) -0.1033(3) 0.0142(6) Uani 1 1 d . . . H1A H 0.7998 0.1319 -0.1000 0.017 Uiso 1 1 d R . . O1W O 0.8907(5) 0.3807(4) 0.0924(4) 0.0319(9) Uani 1 1 d D . . H11W H 0.8118 0.4037 0.0296 0.038 Uiso 1 1 d RD . . H12W H 0.9453 0.4504 0.0939 0.038 Uiso 1 1 d RD . . O2W O 1.1331(5) 0.1650(4) 0.3013(4) 0.0252(8) Uani 1 1 d D . . H21W H 1.1516 0.1236 0.3859 0.030 Uiso 1 1 d RD . . H22W H 1.0726 0.2581 0.3148 0.030 Uiso 1 1 d RD . . O1 O 0.7797(4) 0.1265(4) 0.2131(3) 0.0186(7) Uani 1 1 d . . . O2 O 0.8478(4) -0.0319(3) 0.4106(3) 0.0150(6) Uani 1 1 d . . . O3 O 0.1857(6) 0.5154(5) 0.2028(4) 0.0480(12) Uani 1 1 d . . . O4 O 0.1188(4) 0.6557(3) 0.4031(3) 0.0197(7) Uani 1 1 d . . . 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 0.0144(3) 0.0126(3) 0.0146(3) 0.0003(2) 0.0012(2) -0.0024(2) Zn2 0.0125(3) 0.0130(3) 0.0139(3) 0.0020(2) 0.00006(19) -0.0009(2) C1 0.018(2) 0.011(2) 0.021(2) -0.0001(17) -0.0026(18) -0.0040(17) C2 0.014(2) 0.018(2) 0.017(2) -0.0029(18) 0.0007(17) -0.0049(18) C3 0.014(2) 0.015(2) 0.019(2) 0.0035(18) -0.0038(17) -0.0020(17) C4 0.010(2) 0.012(2) 0.021(2) 0.0015(17) -0.0023(17) -0.0028(17) C5 0.018(2) 0.015(2) 0.014(2) 0.0032(17) -0.0030(17) -0.0067(17) C6 0.014(2) 0.011(2) 0.021(2) 0.0017(17) -0.0042(18) -0.0028(17) C7 0.014(2) 0.017(2) 0.019(2) -0.0019(18) 0.0032(17) -0.0036(18) C8 0.011(2) 0.012(2) 0.021(2) 0.0007(17) -0.0029(17) -0.0035(17) C9 0.014(2) 0.015(2) 0.027(3) -0.0008(19) -0.0029(19) 0.0005(18) N1 0.0162(19) 0.0138(18) 0.0136(18) 0.0005(14) 0.0030(14) -0.0027(15) N2 0.021(2) 0.020(2) 0.0163(19) -0.0003(16) -0.0020(16) -0.0025(16) N3 0.016(2) 0.032(2) 0.025(2) -0.0014(18) 0.0022(17) -0.0102(18) N4 0.016(2) 0.030(2) 0.017(2) 0.0029(17) 0.0028(16) -0.0104(17) O1A 0.0121(15) 0.0132(15) 0.0154(15) 0.0025(12) 0.0000(12) -0.0004(12) O1W 0.044(2) 0.0169(18) 0.031(2) 0.0007(15) 0.0037(17) -0.0023(16) O2W 0.030(2) 0.0242(18) 0.0215(18) 0.0016(14) -0.0037(15) -0.0076(15) O1 0.0130(16) 0.0256(18) 0.0150(16) 0.0033(13) 0.0034(12) -0.0019(13) O2 0.0140(16) 0.0128(15) 0.0159(15) 0.0018(12) 0.0000(12) 0.0003(12) O3 0.056(3) 0.043(2) 0.027(2) -0.0012(18) -0.0146(19) 0.020(2) O4 0.0195(17) 0.0109(16) 0.0255(18) 0.0038(13) -0.0048(13) 0.0015(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 Zn1 O1 2.067(3) . ? Zn1 O1A 2.085(3) 2_755 ? Zn1 O1A 2.116(3) . ? Zn1 N2 2.128(4) 1_654 ? Zn1 O1W 2.132(3) . ? Zn1 O2W 2.134(3) . ? Zn1 Zn1 3.1322(12) 2_755 ? Zn2 O4 1.941(3) 2_566 ? Zn2 O1A 1.955(3) 1_456 ? Zn2 O2 2.017(3) 2_656 ? Zn2 N1 2.018(4) . ? C1 N1 1.328(6) . ? C1 N4 1.329(6) . ? C1 C2 1.484(6) . ? C2 C3 1.384(6) . ? C2 C7 1.400(6) . ? C3 C4 1.394(6) . ? C4 C5 1.383(6) . ? C4 C8 1.504(6) . ? C5 C6 1.395(6) . ? C6 C7 1.396(6) . ? C6 C9 1.497(6) . ? C8 O1 1.257(5) . ? C8 O2 1.287(5) . ? C9 O3 1.248(6) . ? C9 O4 1.273(5) . ? N1 N2 1.356(5) . ? N2 N3 1.321(5) . ? N2 Zn1 2.128(4) 1_456 ? N3 N4 1.355(5) . ? O1A Zn2 1.955(3) 1_654 ? O1A Zn1 2.085(3) 2_755 ? O2 Zn2 2.017(3) 2_656 ? O4 Zn2 1.941(3) 2_566 ? 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 O1A 90.50(12) . 2_755 ? O1 Zn1 O1A 91.63(12) . . ? O1A Zn1 O1A 83.57(12) 2_755 . ? O1 Zn1 N2 171.92(13) . 1_654 ? O1A Zn1 N2 97.25(13) 2_755 1_654 ? O1A Zn1 N2 91.49(13) . 1_654 ? O1 Zn1 O1W 84.63(14) . . ? O1A Zn1 O1W 173.92(14) 2_755 . ? O1A Zn1 O1W 92.92(13) . . ? N2 Zn1 O1W 87.77(14) 1_654 . ? O1 Zn1 O2W 89.84(13) . . ? O1A Zn1 O2W 95.03(12) 2_755 . ? O1A Zn1 O2W 177.97(11) . . ? N2 Zn1 O2W 87.23(14) 1_654 . ? O1W Zn1 O2W 88.61(14) . . ? O1 Zn1 Zn1 91.44(9) . 2_755 ? O1A Zn1 Zn1 42.16(8) 2_755 2_755 ? O1A Zn1 Zn1 41.40(8) . 2_755 ? N2 Zn1 Zn1 95.83(10) 1_654 2_755 ? O1W Zn1 Zn1 134.12(10) . 2_755 ? O2W Zn1 Zn1 137.17(9) . 2_755 ? O4 Zn2 O1A 122.41(13) 2_566 1_456 ? O4 Zn2 O2 99.30(12) 2_566 2_656 ? O1A Zn2 O2 115.31(12) 1_456 2_656 ? O4 Zn2 N1 121.15(14) 2_566 . ? O1A Zn2 N1 97.83(14) 1_456 . ? O2 Zn2 N1 99.40(13) 2_656 . ? N1 C1 N4 111.7(4) . . ? N1 C1 C2 121.2(4) . . ? N4 C1 C2 126.9(4) . . ? C3 C2 C7 120.0(4) . . ? C3 C2 C1 119.9(4) . . ? C7 C2 C1 119.9(4) . . ? C2 C3 C4 120.1(4) . . ? C5 C4 C3 120.3(4) . . ? C5 C4 C8 118.4(4) . . ? C3 C4 C8 121.3(4) . . ? C4 C5 C6 120.0(4) . . ? C5 C6 C7 119.9(4) . . ? C5 C6 C9 119.3(4) . . ? C7 C6 C9 120.7(4) . . ? C6 C7 C2 119.7(4) . . ? O1 C8 O2 123.6(4) . . ? O1 C8 C4 117.7(4) . . ? O2 C8 C4 118.7(4) . . ? O3 C9 O4 123.1(4) . . ? O3 C9 C6 119.2(4) . . ? O4 C9 C6 117.7(4) . . ? C1 N1 N2 104.8(4) . . ? C1 N1 Zn2 132.5(3) . . ? N2 N1 Zn2 119.1(3) . . ? N3 N2 N1 109.6(4) . . ? N3 N2 Zn1 133.1(3) . 1_456 ? N1 N2 Zn1 117.1(3) . 1_456 ? N2 N3 N4 108.2(4) . . ? C1 N4 N3 105.7(4) . . ? Zn2 O1A Zn1 109.70(13) 1_654 2_755 ? Zn2 O1A Zn1 110.51(14) 1_654 . ? Zn1 O1A Zn1 96.43(12) 2_755 . ? C8 O1 Zn1 131.7(3) . . ? C8 O2 Zn2 111.5(3) . 2_656 ? C9 O4 Zn2 110.8(3) . 2_566 ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 26.67 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.861 _refine_diff_density_min -0.867 _refine_diff_density_rms 0.149 # 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 0.500 0.000 10 2 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 928815' ####################################################################### # # 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_Compound3 #TrackingRef 'Rodriguez_Dieguez_TZI.cif' # start Validation Reply Form _vrf_PLAT026_ALERT_3_A ; PROBLEM: Ratio Observed / Unique Reflections too Low .... 17 Perc. RESPONSE: theta max measured was too high (48.9). Ratio Observed/unique can be reduced limiting theta up to 30.0 ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H46 Co8 N18 O33' _chemical_formula_weight 1622.26 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P -2xab;-2yc;-2zabc' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 13.739(2) _cell_length_b 24.301(3) _cell_length_c 15.179(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5067.8(12) _cell_formula_units_Z 4 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used 4741 _cell_measurement_theta_min 3.30 _cell_measurement_theta_max 48.96 _exptl_crystal_description prismatic _exptl_crystal_colour rose _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.062 _exptl_crystal_size_min 0.041 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3256 _exptl_absorpt_coefficient_mu 2.671 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; P. Coppens. Crystallographic Computing. Ed. F. R. Ahmed, S. R. Hall, and C. P. Huber. Copenhagen, Munksgaard, 1970 ; _exptl_absorpt_correction_T_min 0.8210 _exptl_absorpt_correction_T_max 0.9167 _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(1) _diffrn_source_power 0.05 _diffrn_source_voltage 50 _diffrn_source_current 1 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator multilayer _diffrn_measurement_method '\w -scan' _diffrn_measurement_specimen_support 'polymer loop' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'StadiVari Stoe' _diffrn_detector CMOS _diffrn_detector_area_resol_mean 0.174 _diffrn_standards_number 2522 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 89774 _diffrn_reflns_av_R_equivalents 0.1356 _diffrn_reflns_av_sigmaI/netI 0.5888 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 35.75 _reflns_number_total 11483 _reflns_number_gt 1880 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area Stoe & Cie GmbH' _computing_cell_refinement 'X-Area Stoe & Cie GmbH' _computing_data_reduction 'X-Area Stoe & Cie GmbH' _computing_structure_solution ; Superflip. Petricek,V., Dusek,M. & Palatinus,L.(2006). Jana2006. The crystallographic computing system. Institute of Physics, Praha, Czech Republic. ; _computing_structure_refinement ; JANA2006. Petricek,V., Dusek,M. & Palatinus,L.(2006). The crystallographic computing system. Institute of Physics, Praha, Czech Republic. ; _computing_molecular_graphics ; Diamond. K. Brandenburg. Crystal Impact GbR. Germany ; _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^)+(0.0919P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef 0 _refine_ls_number_reflns 11483 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2517 _refine_ls_R_factor_gt 0.0827 _refine_ls_wR_factor_ref 0.2383 _refine_ls_wR_factor_gt 0.2059 _refine_ls_goodness_of_fit_ref 0.581 _refine_ls_restrained_S_all 0.581 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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' Co Co 0.3494 0.9721 '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' 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 Co1 Co 0.38348(8) 0.24789(5) 0.20791(8) 0.0227(2) Uani 1 1 d . . . Co2 Co 0.22504(8) 0.15664(5) 0.30095(8) 0.0231(2) Uani 1 1 d . . . Co3 Co -0.19356(9) 0.41000(5) 0.50462(8) 0.0274(3) Uani 1 1 d . . . Co4 Co 0.3554(2) 0.54169(12) 0.3232(2) 0.1471(14) Uani 1 1 d . . . O1 O 0.2896(4) 0.2919(2) 0.2876(4) 0.0296(13) Uani 1 1 d . . . O2 O 0.1976(4) 0.2293(2) 0.3594(4) 0.0253(13) Uani 1 1 d . . . O3 O 0.2620(7) 0.4869(3) 0.3613(6) 0.073(3) Uani 1 1 d . . . O4 O 0.1542(5) 0.5146(3) 0.4581(5) 0.0448(19) Uani 1 1 d . . . O6 O 0.1030(5) 0.4117(3) 0.1116(4) 0.0320(14) Uani 1 1 d . . . O5 O 0.1773(4) 0.3364(2) 0.0757(4) 0.0294(14) Uani 1 1 d . . . O1A O 0.1915(6) 0.1118(3) 0.4119(5) 0.053(2) Uani 1 1 d . . . O2A O 0.5000 0.3010(4) 0.2500 0.044(3) Uani 1 2 d S . . O3A O 0.2487(5) 0.0769(3) 0.2406(5) 0.0428(18) Uani 1 1 d . . . O1W O -0.3058(6) 0.4429(4) 0.4176(6) 0.085(3) Uani 1 1 d . . . O2W O 0.3541(4) 0.2951(2) 0.1013(4) 0.0307(14) Uani 1 1 d . . . N1 N -0.0902(5) 0.3652(3) 0.5859(5) 0.0314(17) Uani 1 1 d . . . N2 N -0.1346(5) 0.3399(3) 0.6556(4) 0.0230(14) Uani 1 1 d . . . N3 N -0.0774(5) 0.3010(3) 0.6841(4) 0.0242(15) Uani 1 1 d . . . N4 N 0.0051(5) 0.3001(3) 0.6375(4) 0.0209(14) Uani 1 1 d . . . N5 N 0.0793(5) 0.1511(3) 0.2620(5) 0.0299(17) Uani 1 1 d . . . N6 N 0.0467(5) 0.0993(3) 0.2576(6) 0.0343(18) Uani 1 1 d . . . N7 N 0.2716(5) 0.1903(3) 0.1839(4) 0.0252(15) Uani 1 1 d . . . N8 N 0.2253(6) 0.1814(4) 0.1209(6) 0.043(2) Uani 1 1 d . . . N9 N 0.1761(7) 0.1742(5) 0.0572(7) 0.071(4) Uani 1 1 d . . . C1 C -0.0048(6) 0.3388(3) 0.5779(6) 0.0249(17) Uani 1 1 d . . . C2 C 0.0703(6) 0.3526(3) 0.5090(5) 0.0248(17) Uani 1 1 d . . . C3 C 0.1117(6) 0.3101(3) 0.4626(5) 0.0233(16) Uani 1 1 d . . . H3 H 0.0945 0.2737 0.4741 0.028 Uiso 1 1 calc R . . C4 C 0.1810(6) 0.3228(4) 0.3973(5) 0.0234(17) Uani 1 1 d . . . C5 C 0.2053(6) 0.3774(3) 0.3813(5) 0.0246(18) Uani 1 1 d . . . H5 H 0.2502 0.3854 0.3373 0.030 Uiso 1 1 calc R . . C6 C 0.1650(6) 0.4198(3) 0.4285(5) 0.0245(18) Uani 1 1 d . . . C7 C 0.0933(6) 0.4079(4) 0.4944(6) 0.0276(18) Uani 1 1 d . . . H7 H 0.0633 0.4358 0.5262 0.033 Uiso 1 1 calc R . . C8 C 0.2265(6) 0.2774(4) 0.3438(6) 0.0262(18) Uani 1 1 d . . . C9 C 0.1948(7) 0.4789(4) 0.4161(6) 0.034(2) Uani 1 1 d . . . C10 C 0.0000 0.1832(5) 0.2500 0.028(3) Uani 1 2 d S . . C11 C 0.0000 0.2451(5) 0.2500 0.027(3) Uani 1 2 d S . . C12 C 0.0574(6) 0.2731(3) 0.1917(6) 0.0297(19) Uani 1 1 d . . . H12 H 0.0962 0.2539 0.1520 0.036 Uiso 1 1 calc R . . C13 C 0.0578(6) 0.3311(3) 0.1916(5) 0.0262(18) Uani 1 1 d . . . C14 C 0.0000 0.3597(5) 0.2500 0.023(2) Uani 1 2 d S . . H14 H 0.0000 0.3980 0.2500 0.028 Uiso 1 2 calc SR . . C15 C 0.1163(6) 0.3630(4) 0.1242(5) 0.0244(17) Uani 1 1 d . . . O3W O 0.4052(13) 0.4754(7) 0.2410(12) 0.201(7) Uiso 1 1 d . . . O4W O 0.4794(16) 0.5238(8) 0.4253(13) 0.243(9) Uiso 1 1 d . . . 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 Co1 0.0172(5) 0.0218(5) 0.0291(5) -0.0008(5) 0.0007(5) 0.0008(5) Co2 0.0188(5) 0.0195(5) 0.0311(6) -0.0027(5) -0.0048(5) 0.0005(5) Co3 0.0269(6) 0.0230(6) 0.0324(6) 0.0012(5) 0.0019(5) 0.0042(5) Co4 0.143(3) 0.094(2) 0.205(4) -0.007(2) 0.081(3) -0.0069(19) O1 0.021(3) 0.027(3) 0.040(4) -0.005(3) 0.009(3) 0.001(2) O2 0.022(3) 0.022(3) 0.032(3) 0.000(2) -0.001(2) -0.002(2) O3 0.102(7) 0.029(4) 0.087(6) -0.004(4) 0.066(6) -0.019(4) O4 0.041(4) 0.019(4) 0.075(5) -0.007(3) 0.029(4) -0.005(3) O6 0.039(4) 0.024(3) 0.032(4) 0.010(3) 0.008(3) 0.001(3) O5 0.022(3) 0.029(4) 0.037(4) 0.006(3) 0.003(2) 0.005(3) O1A 0.069(6) 0.031(4) 0.060(5) 0.015(3) -0.027(4) -0.003(4) O2A 0.026(5) 0.056(7) 0.050(6) 0.000 -0.001(4) 0.000 O3A 0.032(4) 0.045(4) 0.051(4) -0.002(3) 0.003(3) -0.004(3) O1W 0.058(6) 0.118(8) 0.080(7) 0.006(6) -0.002(5) 0.050(6) O2W 0.032(4) 0.024(3) 0.036(4) -0.002(3) 0.001(3) 0.007(3) N1 0.027(4) 0.025(4) 0.042(5) 0.001(3) 0.007(3) 0.005(3) N2 0.020(4) 0.023(4) 0.026(4) 0.004(3) 0.004(3) 0.000(3) N3 0.015(3) 0.025(4) 0.033(4) 0.003(3) 0.008(3) 0.002(3) N4 0.020(3) 0.017(3) 0.025(4) -0.001(3) 0.002(3) 0.004(3) N5 0.031(4) 0.020(4) 0.039(4) -0.007(3) 0.005(3) -0.004(3) N6 0.023(4) 0.018(4) 0.062(5) 0.002(3) -0.005(4) -0.002(3) N7 0.030(4) 0.018(3) 0.028(4) 0.003(3) -0.008(3) 0.000(3) N8 0.035(5) 0.054(6) 0.039(5) -0.013(4) 0.007(4) -0.009(4) N9 0.033(6) 0.129(11) 0.053(7) -0.038(7) 0.000(4) -0.006(6) C1 0.025(4) 0.012(4) 0.038(5) -0.006(3) 0.001(3) -0.003(3) C2 0.023(4) 0.027(5) 0.024(4) -0.003(3) 0.004(3) -0.006(3) C3 0.019(4) 0.016(4) 0.035(5) 0.005(3) -0.004(3) -0.003(3) C4 0.017(4) 0.039(5) 0.014(4) -0.007(3) 0.000(3) 0.004(3) C5 0.020(4) 0.031(5) 0.023(5) -0.003(3) 0.001(3) -0.008(3) C6 0.030(5) 0.018(4) 0.026(5) -0.007(3) 0.004(3) 0.007(3) C7 0.025(4) 0.024(4) 0.034(5) 0.006(4) 0.010(4) 0.002(3) C8 0.017(4) 0.027(5) 0.034(5) 0.000(3) -0.009(4) 0.001(4) C9 0.038(5) 0.028(5) 0.036(5) 0.008(4) 0.012(4) 0.003(4) C10 0.031(7) 0.026(7) 0.026(7) 0.000 -0.002(5) 0.000 C11 0.024(6) 0.028(7) 0.030(6) 0.000 -0.001(5) 0.000 C12 0.029(4) 0.015(4) 0.045(6) -0.004(4) -0.004(4) 0.005(3) C13 0.023(4) 0.030(5) 0.025(5) 0.007(3) -0.009(3) 0.000(3) C14 0.015(5) 0.022(6) 0.032(7) 0.000 -0.003(4) 0.000 C15 0.018(4) 0.027(5) 0.028(5) -0.002(3) -0.003(3) -0.003(4) _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 Co1 O2W 2.025(6) . ? Co1 O1 2.066(5) . ? Co1 N3 2.094(7) 3_556 ? Co1 N7 2.110(7) . ? Co1 O2A 2.153(6) . ? Co1 N4 2.201(7) 2_554 ? Co2 O2 2.012(6) . ? Co2 N2 2.040(6) 3_556 ? Co2 N7 2.057(7) . ? Co2 O1A 2.058(7) . ? Co2 N5 2.092(7) . ? Co2 O3A 2.168(7) . ? Co3 O4 1.992(6) 5_566 ? Co3 O1A 2.093(7) 3_456 ? Co3 O6 2.160(6) 4 ? Co3 N1 2.174(8) . ? Co3 O5 2.176(6) 4 ? Co3 O1W 2.182(8) . ? Co3 C15 2.501(9) 4 ? Co4 O3 1.937(8) . ? Co4 O3A 2.087(8) 7_665 ? Co4 O3W 2.150(18) . ? Co4 N6 2.182(8) 7_665 ? Co4 O1A 2.264(8) 7_665 ? Co4 O4W 2.34(2) . ? O1 C8 1.267(10) . ? O2 C8 1.257(10) . ? O3 C9 1.258(11) . ? O4 C9 1.212(11) . ? O4 Co3 1.992(6) 5_566 ? O6 C15 1.214(10) . ? O6 Co3 2.160(6) 4 ? O5 C15 1.290(10) . ? O5 Co3 2.176(6) 4 ? O1A Co3 2.093(7) 3_556 ? O1A Co4 2.264(8) 7_655 ? O2A Co1 2.153(6) 4_655 ? O3A Co4 2.087(8) 7_655 ? N1 C1 1.343(10) . ? N1 N2 1.368(10) . ? N2 N3 1.303(9) . ? N2 Co2 2.040(6) 3_456 ? N3 N4 1.335(9) . ? N3 Co1 2.094(7) 3_456 ? N4 C1 1.313(10) . ? N4 Co1 2.201(7) 2 ? N5 N6 1.339(10) . ? N5 C10 1.353(10) . ? N6 N6 1.303(14) 4 ? N6 Co4 2.182(8) 7_655 ? N7 N8 1.169(10) . ? N8 N9 1.192(12) . ? C1 C2 1.506(11) . ? C2 C3 1.374(11) . ? C2 C7 1.398(11) . ? C3 C4 1.409(11) . ? C3 H3 0.9300 . ? C4 C5 1.389(12) . ? C4 C8 1.505(11) . ? C5 C6 1.373(11) . ? C5 H5 0.9300 . ? C6 C7 1.433(11) . ? C6 C9 1.506(12) . ? C7 H7 0.9300 . ? C10 N5 1.353(10) 4 ? C10 C11 1.503(18) . ? C11 C12 1.367(11) 4 ? C11 C12 1.367(11) . ? C12 C13 1.410(11) . ? C12 H12 0.9300 . ? C13 C14 1.379(10) . ? C13 C15 1.513(11) . ? C14 C13 1.379(10) 4 ? C14 H14 0.9300 . ? C15 Co3 2.501(9) 4 ? 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 O2W Co1 O1 92.9(2) . . ? O2W Co1 N3 176.6(3) . 3_556 ? O1 Co1 N3 89.7(3) . 3_556 ? O2W Co1 N7 95.3(3) . . ? O1 Co1 N7 89.4(3) . . ? N3 Co1 N7 86.9(3) 3_556 . ? O2W Co1 O2A 92.6(2) . . ? O1 Co1 O2A 88.8(2) . . ? N3 Co1 O2A 85.2(3) 3_556 . ? N7 Co1 O2A 171.9(2) . . ? O2W Co1 N4 92.9(2) . 2_554 ? O1 Co1 N4 172.9(2) . 2_554 ? N3 Co1 N4 84.4(3) 3_556 2_554 ? N7 Co1 N4 94.1(3) . 2_554 ? O2A Co1 N4 86.8(2) . 2_554 ? O2 Co2 N2 89.9(3) . 3_556 ? O2 Co2 N7 95.2(3) . . ? N2 Co2 N7 88.2(3) 3_556 . ? O2 Co2 O1A 93.6(3) . . ? N2 Co2 O1A 88.3(3) 3_556 . ? N7 Co2 O1A 170.6(3) . . ? O2 Co2 N5 90.1(3) . . ? N2 Co2 N5 177.3(3) 3_556 . ? N7 Co2 N5 94.5(3) . . ? O1A Co2 N5 89.0(3) . . ? O2 Co2 O3A 177.5(3) . . ? N2 Co2 O3A 91.8(3) 3_556 . ? N7 Co2 O3A 86.8(3) . . ? O1A Co2 O3A 84.6(3) . . ? N5 Co2 O3A 88.1(3) . . ? O4 Co3 O1A 105.4(3) 5_566 3_456 ? O4 Co3 O6 93.3(3) 5_566 4 ? O1A Co3 O6 159.2(3) 3_456 4 ? O4 Co3 N1 97.0(3) 5_566 . ? O1A Co3 N1 91.3(3) 3_456 . ? O6 Co3 N1 95.6(3) 4 . ? O4 Co3 O5 152.5(3) 5_566 4 ? O1A Co3 O5 102.0(3) 3_456 4 ? O6 Co3 O5 59.9(2) 4 4 ? N1 Co3 O5 80.8(3) . 4 ? O4 Co3 O1W 91.5(4) 5_566 . ? O1A Co3 O1W 85.8(3) 3_456 . ? O6 Co3 O1W 84.6(3) 4 . ? N1 Co3 O1W 171.4(4) . . ? O5 Co3 O1W 92.0(3) 4 . ? O4 Co3 C15 121.8(3) 5_566 4 ? O1A Co3 C15 132.7(3) 3_456 4 ? O6 Co3 C15 29.0(2) 4 4 ? N1 Co3 C15 86.4(3) . 4 ? O5 Co3 C15 31.0(2) 4 4 ? O1W Co3 C15 89.7(3) . 4 ? O3 Co4 O3A 90.4(4) . 7_665 ? O3 Co4 O3W 82.5(5) . . ? O3A Co4 O3W 100.1(5) 7_665 . ? O3 Co4 N6 170.2(4) . 7_665 ? O3A Co4 N6 83.4(3) 7_665 7_665 ? O3W Co4 N6 91.1(5) . 7_665 ? O3 Co4 O1A 98.7(3) . 7_665 ? O3A Co4 O1A 81.6(3) 7_665 7_665 ? O3W Co4 O1A 178.0(6) . 7_665 ? N6 Co4 O1A 87.9(3) 7_665 7_665 ? O3 Co4 O4W 99.1(6) . . ? O3A Co4 O4W 166.4(6) 7_665 . ? O3W Co4 O4W 90.8(7) . . ? N6 Co4 O4W 88.4(6) 7_665 . ? O1A Co4 O4W 87.4(6) 7_665 . ? C8 O1 Co1 132.7(6) . . ? C8 O2 Co2 132.4(6) . . ? C9 O3 Co4 142.2(7) . . ? C9 O4 Co3 133.0(7) . 5_566 ? C15 O6 Co3 91.3(5) . 4 ? C15 O5 Co3 88.6(5) . 4 ? Co2 O1A Co3 117.4(4) . 3_556 ? Co2 O1A Co4 88.6(3) . 7_655 ? Co3 O1A Co4 112.6(3) 3_556 7_655 ? Co1 O2A Co1 106.3(4) . 4_655 ? Co4 O3A Co2 90.6(3) 7_655 . ? C1 N1 N2 104.2(7) . . ? C1 N1 Co3 139.3(6) . . ? N2 N1 Co3 111.9(5) . . ? N3 N2 N1 108.3(6) . . ? N3 N2 Co2 119.6(5) . 3_456 ? N1 N2 Co2 130.7(5) . 3_456 ? N2 N3 N4 110.4(6) . . ? N2 N3 Co1 121.0(5) . 3_456 ? N4 N3 Co1 128.5(5) . 3_456 ? C1 N4 N3 105.4(6) . . ? C1 N4 Co1 141.8(6) . 2 ? N3 N4 Co1 110.0(5) . 2 ? N6 N5 C10 105.4(7) . . ? N6 N5 Co2 113.3(5) . . ? C10 N5 Co2 140.6(6) . . ? N6 N6 N5 109.8(4) 4 . ? N6 N6 Co4 133.4(5) 4 7_655 ? N5 N6 Co4 112.0(5) . 7_655 ? N8 N7 Co2 117.7(6) . . ? N8 N7 Co1 131.3(7) . . ? Co2 N7 Co1 109.9(3) . . ? N7 N8 N9 177.4(12) . . ? N4 C1 N1 111.7(8) . . ? N4 C1 C2 124.5(7) . . ? N1 C1 C2 123.8(8) . . ? C3 C2 C7 123.2(8) . . ? C3 C2 C1 118.2(7) . . ? C7 C2 C1 118.6(7) . . ? C2 C3 C4 118.3(7) . . ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 . . ? C5 C4 C3 119.7(7) . . ? C5 C4 C8 120.3(7) . . ? C3 C4 C8 119.9(8) . . ? C6 C5 C4 121.9(8) . . ? C6 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? C5 C6 C7 119.3(8) . . ? C5 C6 C9 122.8(8) . . ? C7 C6 C9 117.9(7) . . ? C2 C7 C6 117.4(8) . . ? C2 C7 H7 121.3 . . ? C6 C7 H7 121.3 . . ? O2 C8 O1 126.9(8) . . ? O2 C8 C4 116.7(8) . . ? O1 C8 C4 116.4(8) . . ? O4 C9 O3 125.1(9) . . ? O4 C9 C6 119.4(8) . . ? O3 C9 C6 115.5(8) . . ? N5 C10 N5 109.5(10) 4 . ? N5 C10 C11 125.2(5) 4 . ? N5 C10 C11 125.2(5) . . ? C12 C11 C12 120.3(12) 4 . ? C12 C11 C10 119.9(6) 4 . ? C12 C11 C10 119.9(6) . . ? C11 C12 C13 120.1(9) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 120.1(9) . . ? C14 C13 C15 118.8(8) . . ? C12 C13 C15 121.0(8) . . ? C13 C14 C13 119.5(11) 4 . ? C13 C14 H14 120.3 4 . ? C13 C14 H14 120.3 . . ? O6 C15 O5 119.8(8) . . ? O6 C15 C13 121.7(8) . . ? O5 C15 C13 118.3(8) . . ? O6 C15 Co3 59.7(5) . 4 ? O5 C15 Co3 60.4(4) . 4 ? C13 C15 Co3 170.8(6) . 4 ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 35.75 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.768 _refine_diff_density_min -2.112 _refine_diff_density_rms 0.206 # 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 0.028 0.123 -0.055 50 15 ' ' 2 -0.029 0.877 0.055 50 17 ' ' 3 0.000 0.531 0.250 64 20 ' ' 4 0.028 0.877 0.445 50 16 ' ' 5 -0.029 0.123 0.555 51 17 ' ' 6 0.000 0.469 0.750 64 22 ' ' 7 0.186 0.057 0.073 9 7 ' ' 8 0.186 0.943 0.573 9 7 ' ' 9 0.320 0.558 0.063 10 7 ' ' 10 0.320 0.442 0.563 10 7 ' ' 11 0.475 0.375 0.443 49 16 ' ' 12 0.475 0.625 0.943 49 15 ' ' 13 0.500 0.031 0.250 64 21 ' ' 14 0.500 0.969 0.750 64 22 ' ' 15 0.528 0.377 0.055 50 16 ' ' 16 0.528 0.623 0.555 50 16 ' ' 17 0.686 0.557 0.427 8 6 ' ' 18 0.686 0.443 0.927 8 7 ' ' 19 0.813 0.057 0.427 8 6 ' ' 20 0.813 0.943 0.927 8 6 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 928816'