#------------------------------------------------------------------------------ #$Date: 2017-08-31 16:05:31 +0300 (Thu, 31 Aug 2017) $ #$Revision: 200029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020862.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2020862 loop_ _publ_author_name 'Chen, Ying-Pin' 'Liu, Tian-Fu' 'Fordham, Stephen' 'Zhou, Hong-Cai' _publ_section_title ; Crystal engineering on superpolyhedral building blocks in metal--organic frameworks applied in gas adsorption ; _journal_coeditor_code XW5001 _journal_date_accepted 2015-08-24 _journal_date_recd_electronic 2015-06-25 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 613 _journal_page_last 610 _journal_paper_category FA _journal_paper_doi 10.1107/S205252061501584X _journal_volume 71 _journal_year 2015 _chemical_formula_moiety '(Cu2 O2) (C32 H22 O8)' _chemical_formula_sum 'C32 H22 Cu2 N0 O10' _chemical_formula_weight 693.58 _chemical_name_common PCN-427 _chemical_name_systematic ; ? ; _space_group_IT_number 136 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 18.7570(5) _cell_length_b 18.7570(5) _cell_length_c 36.092(2) _cell_measurement_reflns_used 9993 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 21.4252 _cell_measurement_theta_min 2.1715 _cell_volume 12698.1(9) _computing_cell_refinement 'SAINT+ ver. (Bruker, 2001)' _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_data_reduction 'SAINT+ ver. (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-12 (Sheldrick, 2012)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _diffrn_ambient_temperature 110(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0885 _diffrn_reflns_av_sigmaI/netI 0.0354 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 131327 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 1.22 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_T_max 0.9335 _exptl_absorpt_correction_T_min 0.9335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 0.726 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 2816 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; ; _refine_diff_density_max 0.810 _refine_diff_density_min -0.625 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 142 _refine_ls_number_reflns 6634 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.007 _refine_ls_R_factor_all 0.1009 _refine_ls_R_factor_gt 0.0705 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1452 _refine_ls_wR_factor_ref 0.1579 _reflns_number_gt 4986 _reflns_number_total 6634 _reflns_threshold_expression >2sigma(I) _cod_data_source_file xw5001sup1_Cu3344_sq.cif _cod_data_source_block Cu3344_sq _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius ; _cod_original_cell_volume 12698.2(9) _cod_original_sg_symbol_H-M P4(2)/mnm _cod_database_code 2020862 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/2' '-x, -y, z' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'y-1/2, -x-1/2, -z-1/2' 'x, y, -z' '-y-1/2, x-1/2, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x-1/2, -y-1/2, z-1/2' '-y, -x, z' 'y, x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu1 0.20137(3) 0.79863(3) 0.226367(18) 0.0439(2) Uani d S 1 2 . . Cu Cu2 0.26578(3) 0.73422(3) 0.282786(17) 0.04118(19) Uani d S 1 2 . . O O1 0.29616(16) 0.80305(18) 0.20531(8) 0.0617(8) Uani d . 1 1 . . O O1S 0.14899(17) 0.85101(17) 0.18114(11) 0.0692(13) Uani d S 1 2 . . O O2 0.35305(14) 0.75031(16) 0.25339(7) 0.0516(7) Uani d . 1 1 . . O O2S 0.31721(17) 0.68279(17) 0.32821(11) 0.0644(12) Uani d S 1 2 . . O O3 0.61530(15) 0.71982(17) 0.24486(8) 0.0574(8) Uani d . 1 1 . . O O4 0.66978(14) 0.77253(16) 0.19638(7) 0.0514(7) Uani d . 1 1 . . C C1 0.48273(10) 0.76427(11) 0.21648(4) 0.0476(10) Uani d G 1 1 . . H H1A 0.4849 0.7580 0.2426 0.057 Uiso calc R 1 1 . . C C2 0.41742(9) 0.77588(10) 0.19931(5) 0.0513(11) Uani d G 1 1 . . C C3 0.41419(10) 0.78502(14) 0.16113(5) 0.0542(11) Uani d G 1 1 . . H H3A 0.3696 0.7930 0.1494 0.065 Uiso calc R 1 1 . . C C4 0.47625(11) 0.78255(17) 0.14012(4) 0.0568(12) Uani d G 1 1 . . C C5 0.54155(10) 0.77094(15) 0.15730(5) 0.0618(13) Uani d G 1 1 . . H H5A 0.5840 0.7693 0.1429 0.074 Uiso calc R 1 1 . . C C6 0.54479(9) 0.76180(12) 0.19548(5) 0.0474(10) Uani d G 1 1 . . C C7 0.35035(10) 0.77848(17) 0.22116(7) 0.0492(10) Uani d G 1 1 . . C C8 0.61517(10) 0.75215(19) 0.21357(7) 0.0585(12) Uani d G 1 1 . . C C11 0.4721(2) 0.78201(17) 0.09829(6) 0.0561(12) Uani d G 1 1 . . C C12 0.4646(2) 0.84633(15) 0.07957(7) 0.1635(17) Uani d G 1 1 . . C C13 0.4621(2) 0.84724(17) 0.04108(7) 0.1635(17) Uani d G 1 1 . . H H13A 0.4569 0.8912 0.0283 0.196 Uiso calc R 1 1 . . C C14 0.4671(2) 0.7838(2) 0.02132(6) 0.0689(15) Uani d G 1 1 . . C C15 0.4747(3) 0.71953(17) 0.04004(9) 0.1635(17) Uani d G 1 1 . . H H15A 0.4782 0.6762 0.0265 0.196 Uiso calc R 1 1 . . C C16 0.4772(3) 0.71861(15) 0.07853(9) 0.1635(17) Uani d G 1 1 . . C C17 0.4454(4) 0.91830(18) 0.10045(11) 0.1635(17) Uani d G 1 1 . . H H17A 0.4489 0.9109 0.1273 0.245 Uiso calc R 1 1 . . H H17B 0.3967 0.9326 0.0941 0.245 Uiso calc R 1 1 . . H H17C 0.4787 0.9558 0.0929 0.245 Uiso calc R 1 1 . . C C18 0.4989(6) 0.6508(4) 0.09884(16) 0.1635(17) Uani d . 1 1 . . H H18A 0.5010 0.6111 0.0812 0.245 Uiso calc R 1 1 . . H H18B 0.4638 0.6401 0.1182 0.245 Uiso calc R 1 1 . . H H18C 0.5459 0.6576 0.1102 0.245 Uiso calc R 1 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0483(3) 0.0483(3) 0.0350(3) 0.0115(3) -0.0039(2) 0.0039(2) Cu2 0.0445(3) 0.0445(3) 0.0344(3) 0.0084(3) -0.0034(2) 0.0034(2) O1 0.0488(18) 0.085(2) 0.0509(16) 0.0025(16) 0.0021(15) 0.0138(17) O1S 0.080(2) 0.080(2) 0.048(2) 0.021(3) -0.0123(16) 0.0123(16) O2 0.0432(17) 0.071(2) 0.0402(15) -0.0025(14) 0.0026(13) 0.0009(14) O2S 0.0709(19) 0.0709(19) 0.051(2) 0.003(2) -0.0102(16) 0.0102(16) O3 0.0498(18) 0.073(2) 0.0494(16) -0.0100(15) -0.0009(14) 0.0128(15) O4 0.0402(16) 0.070(2) 0.0443(15) -0.0117(14) 0.0003(13) 0.0021(14) C1 0.049(2) 0.046(2) 0.048(2) -0.0068(19) 0.0046(19) 0.002(2) C2 0.053(3) 0.060(3) 0.041(2) -0.015(2) -0.0052(19) 0.002(2) C3 0.047(3) 0.073(3) 0.043(2) -0.006(2) 0.0017(19) 0.002(2) C4 0.041(2) 0.079(4) 0.050(2) -0.012(2) -0.002(2) 0.010(2) C5 0.039(2) 0.103(4) 0.044(2) -0.006(2) 0.0064(19) 0.007(2) C6 0.036(2) 0.060(3) 0.046(2) -0.0097(19) -0.0013(18) -0.003(2) C7 0.055(3) 0.046(2) 0.047(2) -0.004(2) 0.005(2) -0.0067(19) C8 0.044(2) 0.086(4) 0.046(2) -0.012(2) 0.008(2) -0.006(2) C11 0.052(3) 0.067(3) 0.050(2) -0.015(2) 0.001(2) -0.003(2) C12 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) C13 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) C14 0.053(3) 0.109(4) 0.045(2) -0.010(3) -0.002(2) -0.001(3) C15 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) C16 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) C17 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) C18 0.342(6) 0.094(2) 0.0537(14) 0.016(3) -0.011(2) 0.0005(15) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Cu1 O1 15_665 . 85.7(2) O1 Cu1 O3 15_665 10_576 167.70(13) O1 Cu1 O3 . 10_576 90.61(14) O1 Cu1 O3 15_665 5_465 90.61(14) O1 Cu1 O3 . 5_465 167.70(13) O3 Cu1 O3 10_576 5_465 90.58(19) O1 Cu1 O1S 15_665 . 95.87(13) O1 Cu1 O1S . . 95.88(13) O3 Cu1 O1S 10_576 . 96.16(12) O3 Cu1 O1S 5_465 . 96.16(12) O1 Cu1 Cu2 15_665 . 84.42(9) O1 Cu1 Cu2 . . 84.42(9) O3 Cu1 Cu2 10_576 . 83.55(8) O3 Cu1 Cu2 5_465 . 83.55(8) O1S Cu1 Cu2 . . 179.59(14) O4 Cu2 O4 10_576 5_465 88.35(18) O4 Cu2 O2 10_576 15_665 168.59(12) O4 Cu2 O2 5_465 15_665 90.70(12) O4 Cu2 O2 10_576 . 90.70(12) O4 Cu2 O2 5_465 . 168.59(12) O2 Cu2 O2 15_665 . 87.97(17) O4 Cu2 O2S 10_576 . 95.25(12) O4 Cu2 O2S 5_465 . 95.25(12) O2 Cu2 O2S 15_665 . 96.16(12) O2 Cu2 O2S . . 96.16(12) O4 Cu2 Cu1 10_576 . 84.58(8) O4 Cu2 Cu1 5_465 . 84.58(8) O2 Cu2 Cu1 15_665 . 84.01(8) O2 Cu2 Cu1 . . 84.01(8) O2S Cu2 Cu1 . . 179.77(15) C7 O1 Cu1 . . 123.3(2) C7 O2 Cu2 . . 121.3(2) C8 O3 Cu1 . 12_766 123.7(2) C8 O4 Cu2 . 12_766 122.7(2) C2 C1 C6 . . 120.0 C2 C1 H1A . . 120.0 C6 C1 H1A . . 120.0 C1 C2 C3 . . 120.0 C1 C2 C7 . . 121.0 C3 C2 C7 . . 119.0 C2 C3 C4 . . 120.0 C2 C3 H3A . . 120.0 C4 C3 H3A . . 120.0 C5 C4 C3 . . 120.0 C5 C4 C11 . . 119.32(19) C3 C4 C11 . . 120.12(19) C4 C5 C6 . . 120.0 C4 C5 H5A . . 120.0 C6 C5 H5A . . 120.0 C5 C6 C1 . . 120.0 C5 C6 C8 . . 119.3 C1 C6 C8 . . 120.6 O1 C7 O2 . . 126.8(2) O1 C7 C2 . . 117.13(18) O2 C7 C2 . . 115.85(17) O4 C8 O3 . . 125.3(2) O4 C8 C6 . . 118.08(18) O3 C8 C6 . . 116.55(18) C12 C11 C16 . . 120.0 C12 C11 C4 . . 119.0(2) C16 C11 C4 . . 121.0(2) C11 C12 C13 . . 120.0 C11 C12 C17 . . 122.0 C13 C12 C17 . . 117.2 C14 C13 C12 . . 120.0 C14 C13 H13A . . 120.0 C12 C13 H13A . . 120.0 C13 C14 C15 . . 120.0 C13 C14 C14 . 11 120.9 C15 C14 C14 . 11 119.1 C16 C15 C14 . . 120.0 C16 C15 H15A . . 120.0 C14 C15 H15A . . 120.0 C15 C16 C11 . . 120.0 C15 C16 C18 . . 120.0(3) C11 C16 C18 . . 119.0(3) C12 C17 H17A . . 109.5 C12 C17 H17B . . 109.5 H17A C17 H17B . . 109.5 C12 C17 H17C . . 109.5 H17A C17 H17C . . 109.5 H17B C17 H17C . . 109.5 C16 C18 H18A . . 109.5 C16 C18 H18B . . 109.5 H18A C18 H18B . . 109.5 C16 C18 H18C . . 109.5 H18A C18 H18C . . 109.5 H18B C18 H18C . . 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cu1 O1 15_665 1.935(3) Cu1 O1 . 1.935(3) Cu1 O3 10_576 1.951(3) Cu1 O3 5_465 1.951(3) Cu1 O1S . 2.144(4) Cu1 Cu2 . 2.6582(9) Cu2 O4 10_576 1.956(3) Cu2 O4 5_465 1.956(3) Cu2 O2 15_665 1.974(3) Cu2 O2 . 1.974(3) Cu2 O2S . 2.133(4) O1 C7 . 1.254(4) O2 C7 . 1.278(4) O3 C8 . 1.282(4) O3 Cu1 12_766 1.951(3) O4 C8 . 1.257(3) O4 Cu2 12_766 1.956(3) C1 C2 . 1.3900 C1 C6 . 1.3900 C1 H1A . 0.9500 C2 C3 . 1.3900 C2 C7 . 1.4858 C3 C4 . 1.3900 C3 H3A . 0.9500 C4 C5 . 1.3900 C4 C11 . 1.512(3) C5 C6 . 1.3900 C5 H5A . 0.9500 C6 C8 . 1.4837 C11 C12 . 1.3900 C11 C16 . 1.3900 C12 C13 . 1.3900 C12 C17 . 1.5874 C13 C14 . 1.3900 C13 H13A . 0.9500 C14 C15 . 1.3900 C14 C14 11 1.539(4) C15 C16 . 1.3900 C15 H15A . 0.9500 C16 C18 . 1.523(7) C17 H17A . 0.9800 C17 H17B . 0.9800 C17 H17C . 0.9800 C18 H18A . 0.9800 C18 H18B . 0.9800 C18 H18C . 0.9800 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion O1 Cu1 Cu2 O4 15_665 . . 10_576 178.66(14) O1 Cu1 Cu2 O4 . . . 10_576 92.48(13) O3 Cu1 Cu2 O4 10_576 . . 10_576 1.23(13) O3 Cu1 Cu2 O4 5_465 . . 10_576 -90.09(13) O1S Cu1 Cu2 O4 . . . 10_576 -44.43(10) O1 Cu1 Cu2 O4 15_665 . . 5_465 -92.48(13) O1 Cu1 Cu2 O4 . . . 5_465 -178.67(14) O3 Cu1 Cu2 O4 10_576 . . 5_465 90.09(13) O3 Cu1 Cu2 O4 5_465 . . 5_465 -1.23(13) O1S Cu1 Cu2 O4 . . . 5_465 44.42(10) O1 Cu1 Cu2 O2 15_665 . . 15_665 -1.20(13) O1 Cu1 Cu2 O2 . . . 15_665 -87.39(14) O3 Cu1 Cu2 O2 10_576 . . 15_665 -178.63(13) O3 Cu1 Cu2 O2 5_465 . . 15_665 90.05(13) O1S Cu1 Cu2 O2 . . . 15_665 135.71(10) O1 Cu1 Cu2 O2 15_665 . . . 87.38(14) O1 Cu1 Cu2 O2 . . . . 1.20(13) O3 Cu1 Cu2 O2 10_576 . . . -90.05(13) O3 Cu1 Cu2 O2 5_465 . . . 178.63(13) O1S Cu1 Cu2 O2 . . . . -135.71(10) O1 Cu1 Cu2 O2S 15_665 . . . -14E1(4) O1 Cu1 Cu2 O2S . . . . 14E1(4) O3 Cu1 Cu2 O2S 10_576 . . . 46(13) O3 Cu1 Cu2 O2S 5_465 . . . -46(12) O1S Cu1 Cu2 O2S . . . . 0(12) O1 Cu1 O1 C7 15_665 . . . -84.3(3) O3 Cu1 O1 C7 10_576 . . . 83.9(3) O3 Cu1 O1 C7 5_465 . . . -11.6(9) O1S Cu1 O1 C7 . . . . -179.8(3) Cu2 Cu1 O1 C7 . . . . 0.5(3) O4 Cu2 O2 C7 10_576 . . . -87.7(3) O4 Cu2 O2 C7 5_465 . . . -2.5(8) O2 Cu2 O2 C7 15_665 . . . 81.0(3) O2S Cu2 O2 C7 . . . . 177.0(3) Cu1 Cu2 O2 C7 . . . . -3.2(3) C6 C1 C2 C3 . . . . 0.0 C6 C1 C2 C7 . . . . 179.8 C1 C2 C3 C4 . . . . 0.0 C7 C2 C3 C4 . . . . -179.8 C2 C3 C4 C5 . . . . 0.0 C2 C3 C4 C11 . . . . 171.4(3) C3 C4 C5 C6 . . . . 0.0 C11 C4 C5 C6 . . . . -171.4(3) C4 C5 C6 C1 . . . . 0.0 C4 C5 C6 C8 . . . . -177.7 C2 C1 C6 C5 . . . . 0.0 C2 C1 C6 C8 . . . . 177.7 Cu1 O1 C7 O2 . . . . -3.3(5) Cu1 O1 C7 C2 . . . . 171.00(15) Cu2 O2 C7 O1 . . . . 4.9(5) Cu2 O2 C7 C2 . . . . -169.49(13) C1 C2 C7 O1 . . . . 166.0(3) C3 C2 C7 O1 . . . . -14.2(3) C1 C2 C7 O2 . . . . -19.0(3) C3 C2 C7 O2 . . . . 160.8(3) Cu2 O4 C8 O3 12_766 . . . -5.9(5) Cu2 O4 C8 C6 12_766 . . . 178.23(13) Cu1 O3 C8 O4 12_766 . . . 4.2(5) Cu1 O3 C8 C6 12_766 . . . -179.86(15) C5 C6 C8 O4 . . . . 20.2(3) C1 C6 C8 O4 . . . . -157.5(3) C5 C6 C8 O3 . . . . -156.1(3) C1 C6 C8 O3 . . . . 26.2(3) C5 C4 C11 C12 . . . . -105.6(3) C3 C4 C11 C12 . . . . 83.0(3) C5 C4 C11 C16 . . . . 73.1(3) C3 C4 C11 C16 . . . . -98.3(2) C16 C11 C12 C13 . . . . 0.0 C4 C11 C12 C13 . . . . 178.7(3) C16 C11 C12 C17 . . . . 169.4 C4 C11 C12 C17 . . . . -11.9(3) C11 C12 C13 C14 . . . . 0.0 C17 C12 C13 C14 . . . . -169.9 C12 C13 C14 C15 . . . . 0.0 C12 C13 C14 C14 . . . 11 -177.9 C13 C14 C15 C16 . . . . 0.0 C14 C14 C15 C16 11 . . . 177.9 C14 C15 C16 C11 . . . . 0.0 C14 C15 C16 C18 . . . . -168.8(6) C12 C11 C16 C15 . . . . 0.0 C4 C11 C16 C15 . . . . -178.7(3) C12 C11 C16 C18 . . . . 168.9(6) C4 C11 C16 C18 . . . . -9.8(6) 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 -0.033 -0.014 -0.005 8102 2653 ' ' _cod_database_fobs_code 2020862