#------------------------------------------------------------------------------ #$Date: 2012-10-17 10:19:30 +0300 (Wed, 17 Oct 2012) $ #$Revision: 68084 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/85/7108518.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_7108518 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 Co2 N2 O10' _chemical_formula_weight 806.44 _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 46.730(10) _cell_length_b 46.730(10) _cell_length_c 46.730(10) _cell_measurement_reflns_used 735 _cell_measurement_temperature 263(2) _cell_measurement_theta_max 28.36 _cell_measurement_theta_min 2.65 _cell_volume 102044(4) _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 0.993 _diffrn_measured_fraction_theta_max 0.993 _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 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 59 _diffrn_reflns_limit_k_min 2 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 9373 _diffrn_reflns_theta_full 34.14 _diffrn_reflns_theta_max 34.14 _diffrn_reflns_theta_min 3.21 _diffrn_source synchrotron _diffrn_source_type 'BESSY BL MX-14.2' _exptl_absorpt_coefficient_mu 0.376 _exptl_absorpt_correction_T_max 0.9705 _exptl_absorpt_correction_T_min 0.9705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Scala _exptl_crystal_colour purple _exptl_crystal_density_diffrn 0.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 9792 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _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: C40H20Co2N2O10x4.6C5H9NO(NMP) Formula weight: 1261.84 Calculated density: 0.493 F(OOO): 15756 _exptl_absorpt_coefficient_mu 0.397 _refine_ls_R_factor_all 0.2161 _refine_ls_R_factor_gt 0.1390 _refine_ls_wR_factor_ref 0.4030 _refine_ls_wR_factor_gt 0.3726 _refine_ls_goodness_of_fit_ref 1.963 _refine_ls_restrained_S_all 1.963 _refine_diff_density_max 0.432 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.075 ; _refine_diff_density_max 0.466 _refine_diff_density_min -0.304 _refine_diff_density_rms 0.030 _refine_ls_extinction_coef 0.00013(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 98 _refine_ls_number_reflns 5183 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.150 _refine_ls_R_factor_all 0.1226 _refine_ls_R_factor_gt 0.0798 _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2324 _refine_ls_wR_factor_ref 0.2487 _reflns_number_gt 1909 _reflns_number_total 5183 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c2cc34840c.txt _[local]_cod_data_source_block DUT-49(Co) _[local]_cod_cif_authors_sg_H-M Fm-3m _cod_original_cell_volume 102044(38) _cod_database_code 7108518 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+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' '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, 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' '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' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+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, 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' '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' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+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, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '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, 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' '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' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+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' '-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, -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' '-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' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+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, -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' '-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' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+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, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-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, -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' '-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' 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 0.0000 1.0000 0.35220(2) 0.1086(4) Uani 1 8 d S . . Co2 Co 0.0000 1.0000 0.29162(2) 0.1227(5) Uani 1 8 d S . . O1 O 0.0000 0.95713(7) 0.34656(8) 0.1482(11) Uani 1 2 d S . . O2 O 0.0000 0.95753(7) 0.29798(8) 0.1658(12) Uani 1 2 d S . . O3 O 0.0000 1.0000 0.24778(14) 0.245(4) Uani 1 8 d S . . O4 O 0.0000 1.0000 0.39600(13) 0.199(3) Uani 1 8 d S . . N1 N 0.0000 0.82507(8) 0.32507(8) 0.207(3) Uani 1 4 d S . . C1 C 0.0000 0.94606(11) 0.32219(14) 0.1423(15) Uani 1 2 d S . . C2 C 0.0000 0.91334(11) 0.32207(12) 0.1561(16) Uani 1 2 d S . . C3 C 0.0000 0.89819(10) 0.34723(10) 0.1462(15) Uani 1 2 d S . . H3A H 0.0000 0.9078 0.3647 0.175 Uiso 1 2 calc SR . . C4 C 0.0000 0.86865(10) 0.34656(8) 0.1616(18) Uani 1 2 d S . . C5 C 0.0000 0.85444(11) 0.31983(11) 0.190(3) Uani 1 2 d S . . C6 C 0.0000 0.86862(12) 0.29441(12) 0.201(3) Uani 1 2 d S . . H6 H 0.0000 0.8588 0.2771 0.241 Uiso 1 2 calc SR . . C7 C 0.0000 0.89785(13) 0.29544(10) 0.188(2) Uani 1 2 d S . . H7 H 0.0000 0.9081 0.2784 0.225 Uiso 1 2 calc SR . . C8 C 0.0000 0.80311(11) 0.30311(11) 0.201(5) Uani 1 4 d S . . C9 C 0.0204(2) 0.80252(19) 0.28440(17) 0.250(7) Uani 0.50 1 d P A -1 H9A H 0.0348 0.8163 0.2850 0.300 Uiso 0.50 1 calc PR A -1 C10 C 0.02101(19) 0.78080(15) 0.26278(16) 0.229(5) Uani 0.50 1 d P A -1 H10A H 0.0360 0.7803 0.2498 0.275 Uiso 0.50 1 calc PR A -1 C11 C 0.0000 0.76111(10) 0.26111(10) 0.202(4) 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 Co1 0.1205(6) 0.1205(6) 0.0846(7) 0.000 0.000 0.000 Co2 0.1426(7) 0.1426(7) 0.0830(7) 0.000 0.000 0.000 O1 0.169(3) 0.131(2) 0.145(3) -0.0229(19) 0.000 0.000 O2 0.206(3) 0.149(3) 0.142(3) 0.004(2) 0.000 0.000 O3 0.316(6) 0.316(6) 0.103(5) 0.000 0.000 0.000 O4 0.247(5) 0.247(5) 0.102(4) 0.000 0.000 0.000 N1 0.395(11) 0.113(3) 0.113(3) -0.031(3) 0.000 0.000 C1 0.149(4) 0.126(4) 0.151(5) -0.002(4) 0.000 0.000 C2 0.198(5) 0.135(4) 0.135(4) -0.017(3) 0.000 0.000 C3 0.211(5) 0.113(3) 0.115(3) -0.019(3) 0.000 0.000 C4 0.269(6) 0.116(3) 0.099(3) -0.017(2) 0.000 0.000 C5 0.347(8) 0.113(4) 0.108(4) -0.021(3) 0.000 0.000 C6 0.356(8) 0.122(4) 0.124(4) -0.025(3) 0.000 0.000 C7 0.303(7) 0.154(5) 0.107(4) -0.010(3) 0.000 0.000 C8 0.371(16) 0.115(4) 0.115(4) -0.039(5) 0.000 0.000 C9 0.372(13) 0.191(9) 0.188(11) -0.095(9) 0.067(7) -0.070(7) C10 0.362(12) 0.159(8) 0.166(7) -0.072(7) 0.060(6) -0.050(6) C11 0.371(14) 0.118(3) 0.118(3) -0.036(4) 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' 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' Co Co 0.3090 1.4430 '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 Co1 O1 89.03(3) . 110_465 O1 Co1 O1 89.03(3) . 109_665 O1 Co1 O1 165.0(2) 110_465 109_665 O1 Co1 O1 165.0(2) . 2_575 O1 Co1 O1 89.03(3) 110_465 2_575 O1 Co1 O1 89.03(3) 109_665 2_575 O1 Co1 O4 97.49(10) . . O1 Co1 O4 97.49(10) 110_465 . O1 Co1 O4 97.49(10) 109_665 . O1 Co1 O4 97.49(10) 2_575 . O2 Co2 O2 88.74(3) 109_665 2_575 O2 Co2 O2 163.0(2) 109_665 110_465 O2 Co2 O2 88.74(3) 2_575 110_465 O2 Co2 O2 88.74(3) 109_665 . O2 Co2 O2 163.0(2) 2_575 . O2 Co2 O2 88.74(3) 110_465 . O2 Co2 O3 98.52(11) 109_665 . O2 Co2 O3 98.52(11) 2_575 . O2 Co2 O3 98.52(11) 110_465 . O2 Co2 O3 98.52(11) . . C1 O1 Co1 121.9(3) . . C1 O2 Co2 123.9(4) . . C5 N1 C5 110.2(5) 42_554 . C5 N1 C8 124.9(3) 42_554 . C5 N1 C8 124.9(3) . . O1 C1 O2 130.2(5) . . O1 C1 C2 114.6(5) . . O2 C1 C2 115.1(5) . . C3 C2 C7 118.7(5) . . C3 C2 C1 120.9(5) . . C7 C2 C1 120.4(5) . . C2 C3 C4 119.8(4) . . C2 C3 H3A 120.1 . . C4 C3 H3A 120.1 . . C3 C4 C5 119.3(4) . . C3 C4 C4 133.7(2) . 42_554 C5 C4 C4 107.0(3) . 42_554 C6 C5 N1 129.3(4) . . C6 C5 C4 122.9(5) . . N1 C5 C4 107.9(5) . . C5 C6 C7 117.1(5) . . C5 C6 H6 121.4 . . C7 C6 H6 121.4 . . C6 C7 C2 122.2(5) . . C6 C7 H7 118.9 . . C2 C7 H7 118.9 . . C9 C8 C9 55.1(9) 42_554 100 C9 C8 C9 95.0(9) 42_554 139_554 C9 C8 C9 121.0(10) 100 139_554 C9 C8 C9 121.0(10) 42_554 . C9 C8 C9 95.0(9) 100 . C9 C8 C9 55.1(9) 139_554 . C9 C8 N1 119.5(5) 42_554 . C9 C8 N1 119.5(5) 100 . C9 C8 N1 119.5(5) 139_554 . C9 C8 N1 119.5(5) . . C8 C9 C10 120.4(9) . . C8 C9 H9A 119.8 . . C10 C9 H9A 119.8 . . C11 C10 C9 120.7(8) . . C11 C10 H10A 119.7 . . C9 C10 H10A 119.7 . . C10 C11 C10 52.4(7) 139_554 . C10 C11 C10 116.8(8) 139_554 100 C10 C11 C10 93.5(8) . 100 C10 C11 C10 93.5(8) 139_554 42_554 C10 C11 C10 116.8(8) . 42_554 C10 C11 C10 52.4(7) 100 42_554 C10 C11 C11 121.6(4) 139_554 121_565 C10 C11 C11 121.6(4) . 121_565 C10 C11 C11 121.6(4) 100 121_565 C10 C11 C11 121.6(4) 42_554 121_565 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 2.021(3) . Co1 O1 2.021(3) 110_465 Co1 O1 2.021(3) 109_665 Co1 O1 2.021(3) 2_575 Co1 O4 2.047(6) . Co2 O2 2.007(4) 109_665 Co2 O2 2.007(4) 2_575 Co2 O2 2.007(4) 110_465 Co2 O2 2.007(4) . Co2 O3 2.048(7) . O1 C1 1.251(5) . O2 C1 1.252(5) . N1 C5 1.394(5) 42_554 N1 C5 1.394(5) . N1 C8 1.451(9) . C1 C2 1.529(6) . C2 C3 1.372(6) . C2 C7 1.440(6) . C3 C4 1.381(5) . C3 H3A 0.9300 . C4 C5 1.414(5) . C4 C4 1.460(9) 42_554 C5 C6 1.360(6) . C6 C7 1.367(6) . C6 H6 0.9300 . C7 H7 0.9300 . C8 C9 1.294(8) 42_554 C8 C9 1.294(8) 100 C8 C9 1.294(8) 139_554 C8 C9 1.294(8) . C9 C10 1.432(8) . C9 H9A 0.9300 . C10 C11 1.348(7) . C10 H10A 0.9300 . C11 C10 1.348(7) 139_554 C11 C10 1.348(7) 100 C11 C10 1.348(7) 42_554 C11 C11 1.469(14) 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 Co1 O1 C1 82.58(10) 110_465 . O1 Co1 O1 C1 -82.58(10) 109_665 . O1 Co1 O1 C1 0.000(3) 2_575 . O4 Co1 O1 C1 180.000(2) . . O2 Co2 O2 C1 81.57(11) 109_665 . O2 Co2 O2 C1 0.000(3) 2_575 . O2 Co2 O2 C1 -81.57(11) 110_465 . O3 Co2 O2 C1 180.000(2) . . Co1 O1 C1 O2 0.000(3) . . Co1 O1 C1 C2 180.000(2) . . Co2 O2 C1 O1 0.000(3) . . Co2 O2 C1 C2 180.000(1) . . O1 C1 C2 C3 0.000(3) . . O2 C1 C2 C3 180.000(2) . . O1 C1 C2 C7 180.000(2) . . O2 C1 C2 C7 0.000(3) . . C7 C2 C3 C4 0.000(2) . . C1 C2 C3 C4 180.000(2) . . C2 C3 C4 C5 0.000(2) . . C2 C3 C4 C4 180.000(2) . 42_554 C5 N1 C5 C6 180.000(2) 42_554 . C8 N1 C5 C6 0.000(2) . . C5 N1 C5 C4 0.000(2) 42_554 . C8 N1 C5 C4 180.000(2) . . C3 C4 C5 C6 0.000(2) . . C4 C4 C5 C6 180.000(2) 42_554 . C3 C4 C5 N1 180.000(1) . . C4 C4 C5 N1 0.000(1) 42_554 . N1 C5 C6 C7 180.000(2) . . C4 C5 C6 C7 0.000(2) . . C5 C6 C7 C2 0.000(3) . . C3 C2 C7 C6 0.000(2) . . C1 C2 C7 C6 180.000(2) . . C5 N1 C8 C9 57.9(5) 42_554 42_554 C5 N1 C8 C9 -122.1(5) . 42_554 C5 N1 C8 C9 122.1(5) 42_554 100 C5 N1 C8 C9 -57.9(5) . 100 C5 N1 C8 C9 -57.9(5) 42_554 139_554 C5 N1 C8 C9 122.1(5) . 139_554 C5 N1 C8 C9 -122.1(5) 42_554 . C5 N1 C8 C9 57.9(5) . . C9 C8 C9 C10 -0.8(7) 42_554 . C9 C8 C9 C10 -52.7(12) 100 . C9 C8 C9 C10 72.0(10) 139_554 . N1 C8 C9 C10 179.2(7) . . C8 C9 C10 C11 1.7(14) . . C9 C10 C11 C10 -73.2(9) . 139_554 C9 C10 C11 C10 48.4(11) . 100 C9 C10 C11 C10 -0.8(6) . 42_554 C9 C10 C11 C11 179.2(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 -0.004 -0.002 85584 5992 ' '