#------------------------------------------------------------------------------ #$Date: 2014-03-15 13:45:36 +0200 (Sat, 15 Mar 2014) $ #$Revision: 106525 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104060.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_7104060 loop_ _publ_author_name 'Rather, Beth' 'Zaworotko, Michael J' _publ_section_title ; A 3D metal-organic network, [Cu2(glutarate)2(4,4'-bipyridine)], that exhibits single-crystal to single-crystal dehydration and rehydration. ; _journal_issue 7 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 830 _journal_page_last 831 _journal_year 2003 _chemical_formula_moiety '(C22 H24 Cu2 N2 O8)n,5n(H2 O1)' _chemical_formula_sum 'C22 H24 Cu2 N2 O13' _chemical_formula_weight 651.51 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _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 90.350(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 23.911(3) _cell_length_b 11.8685(15) _cell_length_c 9.2063(12) _cell_measurement_reflns_used 2902 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.97 _cell_measurement_theta_min 2.92 _cell_volume 2612.5(6) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type '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 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 6627 _diffrn_reflns_theta_full 24.99 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 1.70 _exptl_absorpt_coefficient_mu 1.698 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8146 _exptl_absorpt_correction_type SADABS _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.656 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1328 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.525 _refine_diff_density_min -0.476 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 187 _refine_ls_number_reflns 2292 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0402 _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^)+(0.0325P)^2^+8.1693P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0885 _refine_ls_wR_factor_ref 0.0948 _reflns_number_gt 1850 _reflns_number_total 2292 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file b301219k.txt _[local]_cod_data_source_block compound2c _[local]_cod_cif_authors_sg_H-M C2/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7104060 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.204990(18) 0.22769(4) 0.42146(5) 0.01741(15) Uani 1 1 d . . . N1 N 0.13981(12) 0.1669(3) 0.2759(3) 0.0192(7) Uani 1 1 d . . . O1 O 0.26512(11) 0.5752(2) 1.0457(3) 0.0237(6) Uani 1 1 d . . . O2 O 0.18801(11) 0.6105(2) 0.9153(3) 0.0279(7) Uani 1 1 d . . . O3 O 0.16414(11) 0.2261(2) 0.6076(3) 0.0280(6) Uani 1 1 d . . . O4 O 0.24189(11) 0.2505(2) 0.7387(3) 0.0266(7) Uani 1 1 d . . . C1 C 0.22126(16) 0.5449(3) 0.9794(4) 0.0199(8) Uani 1 1 d . . . C2 C 0.21030(17) 0.4202(3) 0.9753(5) 0.0253(9) Uani 1 1 d . . . H2A H 0.2107 0.3915 1.0762 0.030 Uiso 1 1 calc R . . H2B H 0.2415 0.3834 0.9233 0.030 Uiso 1 1 calc R . . C3 C 0.15557(16) 0.3841(3) 0.9035(4) 0.0240(9) Uani 1 1 d . . . H3A H 0.1491 0.4303 0.8155 0.029 Uiso 1 1 calc R . . H3B H 0.1244 0.3984 0.9712 0.029 Uiso 1 1 calc R . . C4 C 0.15562(17) 0.2582(3) 0.8607(4) 0.0259(9) Uani 1 1 d . . . H4A H 0.1716 0.2127 0.9410 0.031 Uiso 1 1 calc R . . H4B H 0.1168 0.2325 0.8429 0.031 Uiso 1 1 calc R . . C5 C 0.18979(16) 0.2423(3) 0.7260(5) 0.0230(9) Uani 1 1 d . . . C6 C 0.14393(15) 0.0641(3) 0.2176(4) 0.0201(8) Uani 1 1 d . . . H6 H 0.1739 0.0170 0.2479 0.024 Uiso 1 1 calc R . . C7 C 0.10673(15) 0.0232(3) 0.1157(4) 0.0217(8) Uani 1 1 d . . . H7 H 0.1119 -0.0497 0.0755 0.026 Uiso 1 1 calc R . . C8 C 0.06149(14) 0.0892(3) 0.0718(4) 0.0203(9) Uani 1 1 d . . . C9 C 0.05680(15) 0.1948(3) 0.1324(4) 0.0224(9) Uani 1 1 d . . . H9 H 0.0267 0.2429 0.1054 0.027 Uiso 1 1 calc R . . C10 C 0.09615(15) 0.2303(3) 0.2330(4) 0.0221(8) Uani 1 1 d . . . H10 H 0.0921 0.3033 0.2739 0.027 Uiso 1 1 calc R . . C11 C 0.01901(15) 0.0444(3) -0.0351(5) 0.0246(9) Uani 1 1 d . . . H11A H 0.0386 0.0104 -0.1187 0.030 Uiso 1 1 calc R . . H11B H -0.0042 0.1075 -0.0719 0.030 Uiso 1 1 calc R . . O1W O 0.9881(3) 0.4323(7) 0.0809(10) 0.0650(17) Uiso 0.505(9) 1 d P . . O2W O 0.9396(5) 0.3727(14) -0.050(2) 0.0650(17) Uiso 0.402(18) 1 d P . . O3W O 0.9428(6) 0.3069(14) -0.1244(18) 0.0650(17) Uiso 0.272(9) 1 d P . . O4W O 0.9753(6) 0.5280(12) 0.1750(17) 0.0650(17) Uiso 0.295(8) 1 d P . . O5W O 1.0000 0.4907(18) 0.2500 0.0650(17) Uiso 0.289(12) 2 d SP . . O6W O 0.9586(8) 0.4108(17) -0.159(2) 0.0650(17) Uiso 0.204(8) 1 d P . . O7W O 0.9856(9) 0.4652(18) -0.042(3) 0.0650(17) Uiso 0.181(8) 1 d P . . O8W O 0.9453(10) 0.402(2) 0.011(4) 0.0650(17) Uiso 0.199(18) 1 d P . . O9W O 1.0000 0.342(2) -0.2500 0.0650(17) Uiso 0.194(10) 2 d SP . . 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 0.0170(2) 0.0157(2) 0.0195(3) -0.0006(2) -0.00272(17) -0.00280(19) N1 0.0162(16) 0.0206(18) 0.0208(18) -0.0013(13) -0.0018(13) -0.0041(13) O1 0.0241(15) 0.0186(14) 0.0285(16) -0.0010(12) -0.0067(12) 0.0014(11) O2 0.0283(15) 0.0177(14) 0.0375(18) 0.0031(12) -0.0117(13) 0.0001(11) O3 0.0226(14) 0.0336(15) 0.0278(16) -0.0098(13) 0.0023(12) -0.0076(12) O4 0.0232(15) 0.0383(18) 0.0182(14) 0.0050(12) 0.0006(11) -0.0052(12) C1 0.023(2) 0.022(2) 0.014(2) -0.0002(16) 0.0013(16) 0.0010(16) C2 0.031(2) 0.016(2) 0.030(2) -0.0020(17) -0.0051(18) -0.0001(16) C3 0.026(2) 0.021(2) 0.025(2) -0.0013(17) 0.0034(17) -0.0032(16) C4 0.031(2) 0.022(2) 0.025(2) -0.0012(17) 0.0071(18) -0.0098(17) C5 0.027(2) 0.012(2) 0.030(2) -0.0014(16) 0.0000(18) -0.0068(15) C6 0.0165(19) 0.018(2) 0.026(2) 0.0008(16) -0.0030(16) 0.0005(15) C7 0.023(2) 0.020(2) 0.022(2) -0.0048(17) -0.0010(17) -0.0025(16) C8 0.0146(18) 0.027(2) 0.019(2) 0.0017(16) 0.0010(16) -0.0086(15) C9 0.0150(18) 0.029(2) 0.024(2) 0.0042(17) 0.0007(16) -0.0002(15) C10 0.0193(19) 0.0197(18) 0.027(2) -0.0037(17) -0.0018(16) -0.0053(16) C11 0.0188(19) 0.032(2) 0.023(2) 0.0010(18) -0.0029(16) -0.0065(17) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Cu1 O1 168.08(11) 6_565 4_546 ? O2 Cu1 O4 89.07(12) 6_565 7_556 ? O1 Cu1 O4 90.04(11) 4_546 7_556 ? O2 Cu1 O3 86.05(12) 6_565 . ? O1 Cu1 O3 92.25(12) 4_546 . ? O4 Cu1 O3 166.99(11) 7_556 . ? O2 Cu1 N1 99.17(11) 6_565 . ? O1 Cu1 N1 92.74(11) 4_546 . ? O4 Cu1 N1 92.60(11) 7_556 . ? O3 Cu1 N1 100.08(11) . . ? O2 Cu1 Cu1 89.29(8) 6_565 7_556 ? O1 Cu1 Cu1 78.82(8) 4_546 7_556 ? O4 Cu1 Cu1 81.74(8) 7_556 7_556 ? O3 Cu1 Cu1 86.14(8) . 7_556 ? N1 Cu1 Cu1 169.78(9) . 7_556 ? C6 N1 C10 116.8(3) . . ? C6 N1 Cu1 119.8(2) . . ? C10 N1 Cu1 123.3(2) . . ? C1 O1 Cu1 129.5(2) . 4_556 ? C1 O2 Cu1 117.5(2) . 6_566 ? C5 O3 Cu1 120.4(2) . . ? C5 O4 Cu1 125.8(3) . 7_556 ? O2 C1 O1 124.8(3) . . ? O2 C1 C2 119.2(3) . . ? O1 C1 C2 115.9(3) . . ? C1 C2 C3 115.9(3) . . ? C2 C3 C4 112.4(3) . . ? C5 C4 C3 109.5(3) . . ? O4 C5 O3 124.7(4) . . ? O4 C5 C4 117.3(4) . . ? O3 C5 C4 117.9(3) . . ? N1 C6 C7 123.1(3) . . ? C6 C7 C8 119.8(3) . . ? C9 C8 C7 117.3(3) . . ? C9 C8 C11 122.0(3) . . ? C7 C8 C11 120.7(3) . . ? C8 C9 C10 119.5(4) . . ? N1 C10 C9 123.4(4) . . ? C8 C11 C11 111.5(4) . 5 ? O7W O1W O8W 65.0(15) . . ? O7W O1W O7W 59.9(18) . 5_765 ? O8W O1W O7W 118.6(17) . 5_765 ? O7W O1W O4W 107.3(14) . . ? O8W O1W O4W 110.8(17) . . ? O7W O1W O4W 65.1(11) 5_765 . ? O7W O1W O5W 136.7(14) . . ? O8W O1W O5W 134.9(17) . . ? O7W O1W O5W 79.3(12) 5_765 . ? O4W O1W O5W 35.7(7) . . ? O7W O1W O2W 58.1(12) . . ? O8W O1W O2W 14.6(14) . . ? O7W O1W O2W 116.7(13) 5_765 . ? O4W O1W O2W 124.2(10) . . ? O5W O1W O2W 149.1(7) . . ? O8W O2W O3W 157(3) . . ? O8W O2W O6W 116(3) . . ? O3W O2W O6W 72.5(18) . . ? O8W O2W O7W 57(3) . . ? O3W O2W O7W 120.3(17) . . ? O6W O2W O7W 60.1(14) . . ? O8W O2W O1W 28(2) . . ? O3W O2W O1W 132.9(13) . . ? O6W O2W O1W 99.6(14) . . ? O7W O2W O1W 40.8(10) . . ? O2W O3W O6W 59.0(13) . . ? O2W O3W O8W 9.1(13) . . ? O6W O3W O8W 63.1(15) . . ? O5W O4W O1W 86.6(13) . . ? O5W O4W O7W 102.2(14) . 5_765 ? O1W O4W O7W 56.1(10) . 5_765 ? O5W O4W O6W 73.7(14) . 6_566 ? O1W O4W O6W 153.4(13) . 6_566 ? O7W O4W O6W 144.8(14) 5_765 6_566 ? O5W O4W O6W 73.4(14) . 5_765 ? O1W O4W O6W 94.6(10) . 5_765 ? O7W O4W O6W 50.2(11) 5_765 5_765 ? O6W O4W O6W 96.6(13) 6_566 5_765 ? O5W O4W O9W 85.6(17) . 5_765 ? O1W O4W O9W 146.0(10) . 5_765 ? O7W O4W O9W 93.5(10) 5_765 5_765 ? O6W O4W O9W 51.6(8) 6_566 5_765 ? O6W O4W O9W 51.5(8) 5_765 5_765 ? O5W O4W O4W 26.1(15) . 2_755 ? O1W O4W O4W 108.3(9) . 2_755 ? O7W O4W O4W 102.1(14) 5_765 2_755 ? O6W O4W O4W 58.9(10) 6_566 2_755 ? O6W O4W O4W 58.6(10) 5_765 2_755 ? O9W O4W O4W 59.6(7) 5_765 2_755 ? O4W O5W O4W 128(3) 2_755 . ? O4W O5W O1W 152.5(9) 2_755 . ? O4W O5W O1W 57.7(10) . . ? O4W O5W O1W 57.7(10) 2_755 2_755 ? O4W O5W O1W 152.5(9) . 2_755 ? O1W O5W O1W 132.7(14) . 2_755 ? O4W O5W O6W 72.8(14) 2_755 5_765 ? O4W O5W O6W 73.1(14) . 5_765 ? O1W O5W O6W 85.8(7) . 5_765 ? O1W O5W O6W 127.6(8) 2_755 5_765 ? O4W O5W O6W 73.1(14) 2_755 6_566 ? O4W O5W O6W 72.8(14) . 6_566 ? O1W O5W O6W 127.6(8) . 6_566 ? O1W O5W O6W 85.8(7) 2_755 6_566 ? O6W O5W O6W 96.2(17) 5_765 6_566 ? O2W O6W O3W 48.5(13) . . ? O2W O6W O7W 72.8(18) . . ? O3W O6W O7W 112(2) . . ? O2W O6W O9W 120.5(19) . . ? O3W O6W O9W 79.7(15) . . ? O7W O6W O9W 111.5(17) . . ? O2W O6W O8W 22.2(11) . . ? O3W O6W O8W 69.3(17) . . ? O7W O6W O8W 51.4(16) . . ? O9W O6W O8W 129.0(16) . . ? O2W O6W O4W 171.0(18) . 6_565 ? O3W O6W O4W 131.5(17) . 6_565 ? O7W O6W O4W 112.0(17) . 6_565 ? O9W O6W O4W 65.7(13) . 6_565 ? O8W O6W O4W 159.0(18) . 6_565 ? O2W O6W O4W 125.3(18) . 5_765 ? O3W O6W O4W 131.6(16) . 5_765 ? O7W O6W O4W 57.6(13) . 5_765 ? O9W O6W O4W 65.6(12) . 5_765 ? O8W O6W O4W 107.2(17) . 5_765 ? O4W O6W O4W 62.5(12) 6_565 5_765 ? O2W O6W O5W 151(2) . 5_765 ? O3W O6W O5W 153.7(18) . 5_765 ? O7W O6W O5W 78.6(14) . 5_765 ? O9W O6W O5W 73.9(14) . 5_765 ? O8W O6W O5W 129.0(18) . 5_765 ? O4W O6W O5W 33.6(6) 6_565 5_765 ? O4W O6W O5W 33.5(6) 5_765 5_765 ? O1W O7W O8W 60(2) . . ? O1W O7W O7W 68(2) . 5_765 ? O8W O7W O7W 122(4) . 5_765 ? O1W O7W O6W 126(2) . . ? O8W O7W O6W 72(2) . . ? O7W O7W O6W 165(3) 5_765 . ? O1W O7W O1W 120.1(18) . 5_765 ? O8W O7W O1W 156(2) . 5_765 ? O7W O7W O1W 51.6(16) 5_765 5_765 ? O6W O7W O1W 114(2) . 5_765 ? O1W O7W O4W 137.6(19) . 5_765 ? O8W O7W O4W 140(3) . 5_765 ? O7W O7W O4W 96(2) 5_765 5_765 ? O6W O7W O4W 72.2(15) . 5_765 ? O1W O7W O4W 58.8(11) 5_765 5_765 ? O1W O7W O2W 81.1(16) . . ? O8W O7W O2W 25.4(15) . . ? O7W O7W O2W 147(3) 5_765 . ? O6W O7W O2W 47.1(12) . . ? O1W O7W O2W 155(2) 5_765 . ? O4W O7W O2W 115.4(17) 5_765 . ? O2W O8W O1W 137(3) . . ? O2W O8W O7W 97(3) . . ? O1W O8W O7W 55.3(16) . . ? O2W O8W O6W 42(2) . . ? O1W O8W O6W 108.3(18) . . ? O7W O8W O6W 56.7(17) . . ? O2W O8W O3W 14(2) . . ? O1W O8W O3W 126.7(19) . . ? O7W O8W O3W 97(2) . . ? O6W O8W O3W 47.6(14) . . ? O6W O9W O6W 116(2) . 2_754 ? O6W O9W O4W 62.9(13) . 5_765 ? O6W O9W O4W 62.7(13) 2_754 5_765 ? O6W O9W O4W 62.7(13) . 6_565 ? O6W O9W O4W 62.9(13) 2_754 6_565 ? O4W O9W O4W 60.9(14) 5_765 6_565 ? 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 Cu1 O2 1.963(3) 6_565 ? Cu1 O1 1.968(3) 4_546 ? Cu1 O4 1.969(3) 7_556 ? Cu1 O3 1.978(3) . ? Cu1 N1 2.172(3) . ? Cu1 Cu1 2.6394(9) 7_556 ? N1 C6 1.337(5) . ? N1 C10 1.344(5) . ? O1 C1 1.263(4) . ? O1 Cu1 1.968(3) 4_556 ? O2 C1 1.258(4) . ? O2 Cu1 1.963(3) 6_566 ? O3 C5 1.262(5) . ? O4 C5 1.254(5) . ? O4 Cu1 1.969(3) 7_556 ? C1 C2 1.503(5) . ? C2 C3 1.524(5) . ? C3 C4 1.545(5) . ? C4 C5 1.502(5) . ? C6 C7 1.377(5) . ? C7 C8 1.393(5) . ? C8 C9 1.377(5) . ? C8 C11 1.506(5) . ? C9 C10 1.382(5) . ? C11 C11 1.537(7) 5 ? O1W O7W 1.20(2) . ? O1W O8W 1.26(3) . ? O1W O7W 1.42(2) 5_765 ? O1W O4W 1.462(15) . ? O1W O5W 1.726(12) . ? O1W O2W 1.81(2) . ? O2W O8W 0.67(3) . ? O2W O3W 1.04(2) . ? O2W O6W 1.19(2) . ? O2W O7W 1.55(3) . ? O3W O6W 1.33(2) . ? O3W O8W 1.68(4) . ? O4W O5W 1.008(16) . ? O4W O7W 1.55(3) 5_765 ? O4W O6W 1.74(3) 6_566 ? O4W O6W 1.75(2) 5_765 ? O4W O9W 1.79(3) 5_765 ? O4W O4W 1.81(3) 2_755 ? O5W O4W 1.008(16) 2_755 ? O5W O1W 1.726(12) 2_755 ? O5W O6W 1.75(3) 5_765 ? O5W O6W 1.75(3) 6_566 ? O6W O7W 1.41(3) . ? O6W O9W 1.54(2) . ? O6W O8W 1.60(4) . ? O6W O4W 1.74(3) 6_565 ? O6W O4W 1.75(2) 5_765 ? O6W O5W 1.75(3) 5_765 ? O7W O8W 1.32(3) . ? O7W O7W 1.32(4) 5_765 ? O7W O1W 1.42(2) 5_765 ? O7W O4W 1.55(3) 5_765 ? O9W O6W 1.54(2) 2_754 ? O9W O4W 1.79(3) 5_765 ? O9W O4W 1.79(3) 6_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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C3 C4 C5 -76.5(4) . . . . ? C1 C2 C3 C4 162.1(3) . . . . ? _journal_paper_doi 10.1039/b314221c