#------------------------------------------------------------------------------ #$Date: 2012-10-17 10:19:30 +0300 (Wed, 17 Oct 2012) $ #$Revision: 68084 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/85/7108520.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7108520 loop_ _publ_author_name 'Ulrich Stoeck' 'Simon Krause' 'Volodymyr Bon' 'Irena Senkovska' 'Stefan Kaskel' _publ_section_title ; A highly porous metal organic framework, constructed from a cuboctahedral super-molecular building block, with exceptionally high methane uptake ; _journal_name_full Chem.Commun. _journal_page_first 10841 _journal_volume 48 _journal_year 2012 _chemical_formula_sum 'C40 H20 Cu2 N2 O10' _chemical_formula_weight 815.66 _chemical_name_systematic ; ? ; _space_group_IT_number 225 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 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 24 _cell_length_a 46.588(5) _cell_length_b 46.588(5) _cell_length_c 46.588(5) _cell_measurement_reflns_used 342 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.45 _cell_measurement_theta_min 2.57 _cell_volume 101117(19) _computing_cell_refinement Mosflm _computing_data_collection 'marCCD 1994-2002' _computing_data_reduction Scala _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material enCIFer _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'MX-225 CCD' _diffrn_measurement_method '\D\f scans' _diffrn_radiation_monochromator 'Si 111' _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.88561 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_sigmaI/netI 0.0931 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_h_min 2 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -58 _diffrn_reflns_number 9285 _diffrn_reflns_theta_full 34.15 _diffrn_reflns_theta_max 34.15 _diffrn_reflns_theta_min 3.22 _diffrn_source synchrotron _diffrn_source_type 'BESSY BL MX-14.2' _exptl_absorpt_coefficient_mu 0.480 _exptl_absorpt_correction_T_max 0.9857 _exptl_absorpt_correction_T_min 0.9857 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Scala _exptl_crystal_colour green _exptl_crystal_density_diffrn 0.321 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 9888 _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _platon_squeeze_details ; The SQUEEZE procedure (PLATON) was used to correct intensities corresponding to disordered solvent molecules, located in pores. The resulted hkl file was used at the final refinement stage. Crystal data from original dataset: Overall formula: C40H20Cu2N2O10x5.2C5H9NO (NMP) Formula weight: 1331.15 Calculated density: 0.525 F(OOO): 16627 _exptl_absorpt_coefficient_mu 0.504 _refine_ls_R_factor_all 0.1785 _refine_ls_R_factor_gt 0.1080 _refine_ls_wR_factor_ref 0.3473 _refine_ls_wR_factor_gt 0.3265 _refine_ls_goodness_of_fit_ref 1.723 _refine_ls_restrained_S_all 1.723 _refine_diff_density_max 0.414 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.071 ; _refine_diff_density_max 0.364 _refine_diff_density_min -0.375 _refine_diff_density_rms 0.031 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.861 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 5122 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.861 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0630 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1732 _refine_ls_wR_factor_ref 0.1857 _reflns_number_gt 2402 _reflns_number_total 5122 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c2cc34840c.txt _[local]_cod_data_source_block DUT-49(Cu) _[local]_cod_cif_authors_sg_H-M Fm-3m _cod_database_code 7108520 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -y, -z' 'y, x, -z' '-x, y, -z' '-y, -x, -z' 'z, x, y' '-x, z, y' '-z, -x, y' 'x, -z, y' 'z, -x, -y' 'x, z, -y' '-z, x, -y' '-x, -z, -y' 'y, z, x' '-z, -y, -x' '-z, y, x' 'z, y, -x' 'z, -y, x' 'y, -z, -x' '-y, -z, x' '-y, z, -x' 'x, y+1/2, z+1/2' '-y, x+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'y, -x+1/2, z+1/2' 'x, -y+1/2, -z+1/2' 'y, x+1/2, -z+1/2' '-x, y+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'z, x+1/2, y+1/2' '-x, z+1/2, y+1/2' '-z, -x+1/2, y+1/2' 'x, -z+1/2, y+1/2' 'z, -x+1/2, -y+1/2' 'x, z+1/2, -y+1/2' '-z, x+1/2, -y+1/2' '-x, -z+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-z, -y+1/2, -x+1/2' '-z, y+1/2, x+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-y+1/2, x, z+1/2' '-x+1/2, -y, z+1/2' 'y+1/2, -x, z+1/2' 'x+1/2, -y, -z+1/2' 'y+1/2, x, -z+1/2' '-x+1/2, y, -z+1/2' '-y+1/2, -x, -z+1/2' 'z+1/2, x, y+1/2' '-x+1/2, z, y+1/2' '-z+1/2, -x, y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, -x, -y+1/2' 'x+1/2, z, -y+1/2' '-z+1/2, x, -y+1/2' '-x+1/2, -z, -y+1/2' 'y+1/2, z, x+1/2' '-z+1/2, -y, -x+1/2' '-z+1/2, y, x+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' 'x+1/2, y+1/2, z' '-y+1/2, x+1/2, z' '-x+1/2, -y+1/2, z' 'y+1/2, -x+1/2, z' 'x+1/2, -y+1/2, -z' 'y+1/2, x+1/2, -z' '-x+1/2, y+1/2, -z' '-y+1/2, -x+1/2, -z' 'z+1/2, x+1/2, y' '-x+1/2, z+1/2, y' '-z+1/2, -x+1/2, y' 'x+1/2, -z+1/2, y' 'z+1/2, -x+1/2, -y' 'x+1/2, z+1/2, -y' '-z+1/2, x+1/2, -y' '-x+1/2, -z+1/2, -y' 'y+1/2, z+1/2, x' '-z+1/2, -y+1/2, -x' '-z+1/2, y+1/2, x' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, y, z' '-y, -x, z' 'x, -y, z' 'y, x, z' '-z, -x, -y' 'x, -z, -y' 'z, x, -y' '-x, z, -y' '-z, x, y' '-x, -z, y' 'z, -x, y' 'x, z, y' '-y, -z, -x' 'z, y, x' 'z, -y, -x' '-z, -y, x' '-z, y, -x' '-y, z, x' 'y, z, -x' 'y, -z, x' '-x, -y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' 'x, y+1/2, -z+1/2' '-y, x+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-y, -x+1/2, z+1/2' 'x, -y+1/2, z+1/2' 'y, x+1/2, z+1/2' '-z, -x+1/2, -y+1/2' 'x, -z+1/2, -y+1/2' 'z, x+1/2, -y+1/2' '-x, z+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-x, -z+1/2, y+1/2' 'z, -x+1/2, y+1/2' 'x, z+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, y, -z+1/2' '-y+1/2, x, -z+1/2' '-x+1/2, y, z+1/2' '-y+1/2, -x, z+1/2' 'x+1/2, -y, z+1/2' 'y+1/2, x, z+1/2' '-z+1/2, -x, -y+1/2' 'x+1/2, -z, -y+1/2' 'z+1/2, x, -y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, x, y+1/2' '-x+1/2, -z, y+1/2' 'z+1/2, -x, y+1/2' 'x+1/2, z, y+1/2' '-y+1/2, -z, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, -z, x+1/2' '-x+1/2, -y+1/2, -z' 'y+1/2, -x+1/2, -z' 'x+1/2, y+1/2, -z' '-y+1/2, x+1/2, -z' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z' 'x+1/2, -y+1/2, z' 'y+1/2, x+1/2, z' '-z+1/2, -x+1/2, -y' 'x+1/2, -z+1/2, -y' 'z+1/2, x+1/2, -y' '-x+1/2, z+1/2, -y' '-z+1/2, x+1/2, y' '-x+1/2, -z+1/2, y' 'z+1/2, -x+1/2, y' 'x+1/2, z+1/2, y' '-y+1/2, -z+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, x' 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 Cu 0.0000 1.0000 0.350490(14) 0.0670(3) Uani 1 8 d S . . Cu2 Cu 0.0000 1.0000 0.293952(15) 0.0788(3) Uani 1 8 d S . . O1 O 0.0000 0.95789(5) 0.34618(4) 0.0871(7) Uani 1 2 d S . . O2 O 0.0000 0.95805(5) 0.29804(5) 0.1024(8) Uani 1 2 d S . . O3 O 0.0000 1.0000 0.24645(10) 0.152(2) Uani 1 8 d S . . O4 O 0.0000 1.0000 0.39758(9) 0.1274(19) Uani 1 8 d S . . N1 N 0.0000 0.82547(6) 0.32547(6) 0.144(2) Uani 1 4 d S . . C1 C 0.0000 0.94612(8) 0.32245(8) 0.0853(9) Uani 1 2 d S . . C2 C 0.0000 0.91407(8) 0.32184(8) 0.0998(11) Uani 1 2 d S . . C3 C 0.0000 0.89829(7) 0.34735(7) 0.0911(10) Uani 1 2 d S . . H3A H 0.0000 0.9080 0.3648 0.109 Uiso 1 2 calc SR . . C4 C 0.0000 0.86921(7) 0.34718(7) 0.1013(12) Uani 1 2 d S . . C5 C 0.0000 0.85474(8) 0.32020(8) 0.1273(17) Uani 1 2 d S . . C6 C 0.0000 0.87040(10) 0.29449(9) 0.1386(18) Uani 1 2 d S . . H6 H 0.0000 0.8610 0.2769 0.166 Uiso 1 2 calc SR . . C7 C 0.0000 0.89895(9) 0.29562(8) 0.1222(15) Uani 1 2 d S . . H7 H 0.0000 0.9093 0.2785 0.147 Uiso 1 2 calc SR . . C8 C 0.0000 0.80321(9) 0.30321(9) 0.147(3) Uani 1 4 d S . . C9 C 0.02349(17) 0.80150(15) 0.28532(14) 0.190(5) Uani 0.50 1 d PD A -1 H9A H 0.0392 0.8136 0.2874 0.228 Uiso 0.50 1 calc PR A -1 C10 C 0.02236(16) 0.78012(13) 0.26347(13) 0.175(4) Uani 0.50 1 d PD A -1 H10A H 0.0373 0.7788 0.2502 0.210 Uiso 0.50 1 calc PR A -1 C11 C 0.0000 0.76161(8) 0.26161(8) 0.150(3) Uani 1 4 d S . . 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 0.0785(4) 0.0785(4) 0.0441(4) 0.000 0.000 0.000 Cu2 0.0963(4) 0.0963(4) 0.0438(4) 0.000 0.000 0.000 O1 0.1219(18) 0.0798(15) 0.0597(14) -0.0078(11) 0.000 0.000 O2 0.155(2) 0.0929(17) 0.0596(14) -0.0044(12) 0.000 0.000 O3 0.206(4) 0.206(4) 0.045(3) 0.000 0.000 0.000 O4 0.165(3) 0.165(3) 0.053(3) 0.000 0.000 0.000 N1 0.285(7) 0.0739(19) 0.0739(19) -0.035(2) 0.000 0.000 C1 0.098(3) 0.086(2) 0.072(2) -0.0033(19) 0.000 0.000 C2 0.135(3) 0.086(3) 0.078(2) -0.009(2) 0.000 0.000 C3 0.135(3) 0.076(2) 0.063(2) -0.0132(16) 0.000 0.000 C4 0.170(4) 0.069(2) 0.065(2) -0.0159(15) 0.000 0.000 C5 0.236(5) 0.079(3) 0.067(2) -0.022(2) 0.000 0.000 C6 0.241(6) 0.105(3) 0.069(3) -0.024(2) 0.000 0.000 C7 0.202(5) 0.092(3) 0.073(2) -0.020(2) 0.000 0.000 C8 0.285(10) 0.078(3) 0.078(3) -0.032(3) 0.000 0.000 C9 0.307(10) 0.127(7) 0.136(8) -0.072(6) 0.058(5) -0.057(5) C10 0.279(8) 0.123(6) 0.123(6) -0.069(6) 0.059(5) -0.056(5) C11 0.275(10) 0.087(3) 0.087(3) -0.034(3) 0.000 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 0.0060 0.0030 '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' Cu Cu 0.1640 1.8640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Cu1 O1 89.407(13) . 4_465 O1 Cu1 O1 168.32(13) . 3_575 O1 Cu1 O1 89.407(13) 4_465 3_575 O1 Cu1 O1 89.407(13) . 2_665 O1 Cu1 O1 168.32(13) 4_465 2_665 O1 Cu1 O1 89.407(13) 3_575 2_665 O1 Cu1 O4 95.84(6) . . O1 Cu1 O4 95.84(6) 4_465 . O1 Cu1 O4 95.84(6) 3_575 . O1 Cu1 O4 95.84(6) 2_665 . O2 Cu2 O2 89.460(14) 3_575 2_665 O2 Cu2 O2 89.460(14) 3_575 4_465 O2 Cu2 O2 168.86(13) 2_665 4_465 O2 Cu2 O2 168.86(13) 3_575 . O2 Cu2 O2 89.460(13) 2_665 . O2 Cu2 O2 89.460(13) 4_465 . O2 Cu2 O3 95.57(7) 3_575 . O2 Cu2 O3 95.57(7) 2_665 . O2 Cu2 O3 95.57(7) 4_465 . O2 Cu2 O3 95.57(7) . . C1 O1 Cu1 122.2(2) . . C1 O2 Cu2 121.6(2) . . C5 N1 C5 110.4(4) 34_554 . C5 N1 C8 124.8(2) 34_554 . C5 N1 C8 124.8(2) . . O1 C1 O2 127.5(3) . . O1 C1 C2 117.5(3) . . O2 C1 C2 115.0(3) . . C3 C2 C7 118.3(4) . . C3 C2 C1 120.6(3) . . C7 C2 C1 121.1(3) . . C4 C3 C2 121.4(3) . . C4 C3 H3A 119.3 . . C2 C3 H3A 119.3 . . C3 C4 C5 118.5(3) . . C3 C4 C4 134.68(19) . 34_554 C5 C4 C4 106.8(2) . 34_554 N1 C5 C6 131.5(3) . . N1 C5 C4 108.0(3) . . C6 C5 C4 120.5(4) . . C7 C6 C5 119.1(4) . . C7 C6 H6 120.5 . . C5 C6 H6 120.5 . . C6 C7 C2 122.2(4) . . C6 C7 H7 118.9 . . C2 C7 H7 118.9 . . C9 C8 C9 45.5(7) 34_554 101 C9 C8 C9 105.2(7) 34_554 136_554 C9 C8 C9 124.1(7) 101 136_554 C9 C8 C9 124.1(7) 34_554 . C9 C8 C9 105.2(7) 101 . C9 C8 C9 45.5(7) 136_554 . C9 C8 N1 117.9(3) 34_554 . C9 C8 N1 117.9(3) 101 . C9 C8 N1 117.9(3) 136_554 . C9 C8 N1 117.9(3) . . C8 C9 C10 116.3(6) . . C8 C9 H9A 121.8 . . C10 C9 H9A 121.8 . . C11 C10 C9 121.2(6) . . C11 C10 H10A 119.4 . . C9 C10 H10A 119.4 . . C10 C11 C10 47.8(6) 136_554 . C10 C11 C10 120.6(7) 136_554 101 C10 C11 C10 100.5(7) . 101 C10 C11 C10 100.5(7) 136_554 34_554 C10 C11 C10 120.6(7) . 34_554 C10 C11 C10 47.8(6) 101 34_554 C10 C11 C11 119.7(3) 136_554 121_565 C10 C11 C11 119.7(3) . 121_565 C10 C11 C11 119.7(3) 101 121_565 C10 C11 C11 119.7(3) 34_554 121_565 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 O1 1.972(2) . Cu1 O1 1.972(2) 4_465 Cu1 O1 1.972(2) 3_575 Cu1 O1 1.972(2) 2_665 Cu1 O4 2.194(4) . Cu2 O2 1.963(2) 3_575 Cu2 O2 1.963(2) 2_665 Cu2 O2 1.963(2) 4_465 Cu2 O2 1.963(2) . Cu2 O3 2.213(5) . O1 C1 1.234(4) . O2 C1 1.266(4) . N1 C5 1.386(4) 34_554 N1 C5 1.386(4) . N1 C8 1.466(7) . C1 C2 1.493(5) . C2 C3 1.397(4) . C2 C7 1.410(4) . C3 C4 1.355(4) . C3 H3A 0.9300 . C4 C5 1.427(4) . C4 C4 1.451(7) 34_554 C5 C6 1.402(5) . C6 C7 1.331(5) . C6 H6 0.9300 . C7 H7 0.9300 . C8 C9 1.378(7) 34_554 C8 C9 1.378(7) 101 C8 C9 1.378(7) 136_554 C8 C9 1.378(7) . C9 C10 1.426(6) . C9 H9A 0.9300 . C10 C11 1.355(6) . C10 H10A 0.9300 . C11 C10 1.355(6) 136_554 C11 C10 1.355(6) 101 C11 C10 1.355(6) 34_554 C11 C11 1.529(11) 121_565 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_4 O1 Cu1 O1 C1 84.19(6) 4_465 . O1 Cu1 O1 C1 0.000(2) 3_575 . O1 Cu1 O1 C1 -84.19(6) 2_665 . O4 Cu1 O1 C1 180.000(1) . . O2 Cu2 O2 C1 0.000(3) 3_575 . O2 Cu2 O2 C1 84.46(7) 2_665 . O2 Cu2 O2 C1 -84.46(7) 4_465 . O3 Cu2 O2 C1 180.000(1) . . Cu1 O1 C1 O2 0.000(2) . . Cu1 O1 C1 C2 180.000(1) . . Cu2 O2 C1 O1 0.000(2) . . Cu2 O2 C1 C2 180.000(1) . . O1 C1 C2 C3 0.000(2) . . O2 C1 C2 C3 180.000(2) . . O1 C1 C2 C7 180.000(2) . . O2 C1 C2 C7 0.000(2) . . C7 C2 C3 C4 0.000(2) . . C1 C2 C3 C4 180.000(1) . . C2 C3 C4 C5 0.000(2) . . C2 C3 C4 C4 180.000(2) . 34_554 C5 N1 C5 C6 180.000(2) 34_554 . C8 N1 C5 C6 0.000(2) . . C5 N1 C5 C4 0.000(1) 34_554 . C8 N1 C5 C4 180.000(1) . . C3 C4 C5 N1 180.0 . . C4 C4 C5 N1 0.0 34_554 . C3 C4 C5 C6 0.000(2) . . C4 C4 C5 C6 180.000(1) 34_554 . N1 C5 C6 C7 180.000(2) . . C4 C5 C6 C7 0.000(2) . . C5 C6 C7 C2 0.000(2) . . C3 C2 C7 C6 0.000(2) . . C1 C2 C7 C6 180.000(2) . . C5 N1 C8 C9 64.0(4) 34_554 34_554 C5 N1 C8 C9 -116.0(4) . 34_554 C5 N1 C8 C9 116.0(4) 34_554 101 C5 N1 C8 C9 -64.0(4) . 101 C5 N1 C8 C9 -64.0(4) 34_554 136_554 C5 N1 C8 C9 116.0(4) . 136_554 C5 N1 C8 C9 -116.0(4) 34_554 . C5 N1 C8 C9 64.0(4) . . C9 C8 C9 C10 1.7(5) 34_554 . C9 C8 C9 C10 -44.5(10) 101 . C9 C8 C9 C10 78.8(7) 136_554 . N1 C8 C9 C10 -178.3(5) . . C8 C9 C10 C11 -3.5(11) . . C9 C10 C11 C10 -73.6(8) . 136_554 C9 C10 C11 C10 48.6(9) . 101 C9 C10 C11 C10 1.8(6) . 34_554 C9 C10 C11 C11 -178.2(6) . 121_565 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 -0.002 -0.003 -0.002 84702 6728 ' '