#------------------------------------------------------------------------------ #$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $ #$Revision: 176798 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238891.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_2238891 loop_ _publ_author_name 'Smith, Graham' _publ_section_title ; Poly[\m~3~-aqua-aqua-\m~5~-(4-nitrobenzoato)-caesium] ; _journal_coeditor_code LH5666 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m664 _journal_page_last m665 _journal_paper_doi 10.1107/S1600536813030638 _journal_volume 69 _journal_year 2013 _chemical_formula_iupac '[Cs (C7 H4 N O2) (H2 O)2]' _chemical_formula_moiety 'C7 H8 Cs N O6' _chemical_formula_sum 'C7 H8 Cs N O6' _chemical_formula_weight 335.05 _chemical_name_common 'caesium 4-nitrobenzoate dihydrate' _chemical_name_systematic ; Poly[\m~3~-aqua-aqua-\m~5~-(4-nitrobenzoato)-caesium] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 94.035(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.0700(3) _cell_length_b 7.1073(4) _cell_length_c 24.2183(13) _cell_measurement_reflns_used 2366 _cell_measurement_temperature 200.0(10) _cell_measurement_theta_max 28.08 _cell_measurement_theta_min 3.53 _cell_volume 1042.22(10) _computing_cell_refinement 'CrysAlis PRO (Agilent, 2012)' _computing_data_collection 'CrysAlis PRO (Agilent, 2012)' _computing_data_reduction 'CrysAlis PRO (Agilent, 2012)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 200.0(10) _diffrn_detector_area_resol_mean 16.077 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Oxford Diffraction Gemini-S CCD-detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray source' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 6334 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 3.33 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.562 _exptl_absorpt_correction_T_max 0.980 _exptl_absorpt_correction_T_min 0.604 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrysAlis PRO; Agilent, 2012)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.135 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 640 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.563 _refine_diff_density_min -0.672 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 2057 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.149 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0321 _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^)+(0.0285P)^2^+0.878P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.0739 _reflns_number_gt 1836 _reflns_number_total 2057 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL PNBACS CELL 0.71073 6.0700 7.1073 24.2183 90.000 94.035 90.000 ZERR 4.00 0.0003 0.0004 0.0013 0.000 0.005 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CS UNIT 28 32 4 24 4 MERG 2 OMIT -4.00 52.00 FMAP 2 PLAN 10 ACTA BOND $H CONF L.S. 10 TEMP -73.00 WGHT 0.028500 0.877800 FVAR 4.41115 CS1 5 0.253778 0.198236 0.471887 11.00000 0.02594 0.02722 = 0.02400 0.00129 -0.00153 0.00001 C1 1 0.402299 -0.013705 0.204290 11.00000 0.02031 0.01627 = 0.02019 -0.00172 -0.00214 0.00153 O11 4 0.380246 0.047509 0.107931 11.00000 0.03343 0.04893 = 0.01732 0.00889 0.00096 -0.00220 O1W 4 0.278537 0.504898 0.564616 11.00000 0.03480 0.05195 = 0.01887 0.00058 -0.00138 -0.00461 AFIX 3 H11W 2 0.378928 0.537062 0.586810 11.00000 -1.50000 H12W 2 0.149628 0.488262 0.582310 11.00000 -1.50000 AFIX 0 O12 4 0.096781 -0.094453 0.143376 11.00000 0.03351 0.05458 = 0.03034 0.00607 -0.00921 -0.01044 O41 4 0.618430 -0.019190 0.403787 11.00000 0.06477 0.05613 = 0.01828 0.00361 -0.00404 0.00196 O2W 4 0.769525 0.228305 0.517531 11.00000 0.04356 0.02957 = 0.03039 -0.00275 -0.00032 -0.00301 AFIX 3 H21W 2 0.726715 0.301905 0.494681 11.00000 -1.50000 H22W 2 0.798015 0.292005 0.546481 11.00000 -1.50000 AFIX 0 O42 4 0.911731 0.082755 0.368243 11.00000 0.04898 0.08460 = 0.03610 -0.00664 -0.01713 -0.01550 N41 3 0.721317 0.026082 0.364071 11.00000 0.04185 0.03335 = 0.01729 -0.00567 -0.00756 0.00512 C6 1 0.298473 -0.077655 0.250227 11.00000 0.02253 0.02146 = 0.02345 0.00094 0.00281 -0.00096 AFIX 43 H6 2 0.154919 -0.130995 0.245339 11.00000 -1.20000 AFIX 0 C11 1 0.282974 -0.020082 0.147718 11.00000 0.02845 0.02452 = 0.02165 0.00154 -0.00338 0.00452 C2 1 0.613515 0.061656 0.212014 11.00000 0.02706 0.02099 = 0.02311 0.00119 0.00284 -0.00219 AFIX 43 H2 2 0.686160 0.104925 0.180928 11.00000 -1.20000 AFIX 0 C4 1 0.609329 0.011328 0.308181 11.00000 0.02804 0.01954 = 0.01967 -0.00510 -0.00409 0.00465 C3 1 0.719453 0.074509 0.264399 11.00000 0.02267 0.02401 = 0.02347 -0.00366 -0.00079 -0.00288 AFIX 43 H3 2 0.864007 0.125569 0.269780 11.00000 -1.20000 AFIX 0 C5 1 0.400858 -0.064634 0.302502 11.00000 0.03357 0.02380 = 0.01785 0.00263 0.00789 0.00096 AFIX 43 H5 2 0.329433 -0.107014 0.333879 11.00000 -1.20000 HKLF 4 REM PNBACS REM R1 = 0.0321 for 1836 Fo > 4sig(Fo) and 0.0385 for all 2057 data REM 136 parameters refined using 0 restraints END WGHT 0.0285 0.8897 REM Highest difference peak 0.563, deepest hole -0.673, 1-sigma level 0.130 Q1 1 0.4740 0.2056 0.4768 11.00000 0.05 0.56 Q2 1 0.0337 0.2273 0.4694 11.00000 0.05 0.50 Q3 1 0.4596 0.1183 0.5224 11.00000 0.05 0.48 Q4 1 0.3634 0.0748 0.4708 11.00000 0.05 0.47 Q5 1 -0.0033 0.0763 0.4781 11.00000 0.05 0.47 Q6 1 0.3433 0.1983 0.4326 11.00000 0.05 0.44 Q7 1 0.0495 0.4873 0.5197 11.00000 0.05 0.44 Q8 1 0.1522 0.2190 0.5159 11.00000 0.05 0.43 Q9 1 0.8767 0.2195 0.4755 11.00000 0.05 0.40 Q10 1 0.4993 0.0039 0.2096 11.00000 0.05 0.40 ; _cod_data_source_file lh5666.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2238891 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, z+1/2' 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 Cs1 0.0259(2) 0.0272(2) 0.0240(2) 0.00000(10) -0.00150(10) 0.00130(10) O1W 0.0348(18) 0.052(2) 0.0189(19) -0.0046(17) -0.0014(14) 0.0006(16) O2W 0.044(2) 0.0296(17) 0.030(2) -0.0030(15) -0.0003(16) -0.0028(15) O11 0.0334(18) 0.049(2) 0.0173(19) -0.0022(16) 0.0010(14) 0.0089(16) O12 0.0335(19) 0.055(2) 0.030(2) -0.0104(18) -0.0092(15) 0.0061(18) O41 0.065(3) 0.056(2) 0.018(2) 0.002(2) -0.0040(18) 0.0036(18) O42 0.049(2) 0.085(3) 0.036(3) -0.015(2) -0.0171(19) -0.007(2) N41 0.042(2) 0.033(2) 0.017(2) 0.0051(19) -0.0076(19) -0.0057(18) C1 0.020(2) 0.0163(19) 0.020(2) 0.0015(17) -0.0021(18) -0.0017(18) C2 0.027(2) 0.021(2) 0.023(3) -0.0022(18) 0.0028(19) 0.0012(19) C3 0.023(2) 0.024(2) 0.023(3) -0.0029(19) -0.0008(19) -0.0037(19) C4 0.028(2) 0.020(2) 0.020(3) 0.0046(19) -0.0041(19) -0.0051(18) C5 0.034(2) 0.024(2) 0.018(3) 0.001(2) 0.008(2) 0.0026(19) C6 0.023(2) 0.021(2) 0.023(3) -0.0010(18) 0.0028(18) 0.0009(19) C11 0.028(2) 0.025(2) 0.022(3) 0.005(2) -0.003(2) 0.002(2) 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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Cs Cs1 0.25378(4) 0.19824(4) 0.471890(10) 0.02590(10) Uani d . 1.000 O O1W 0.2785(5) 0.5049(5) 0.56462(14) 0.0354(11) Uani d . 1.000 O O2W 0.7695(5) 0.2283(5) 0.51753(15) 0.0347(11) Uani d . 1.000 O O11 0.3802(5) 0.0475(5) 0.10793(14) 0.0333(11) Uani d . 1.000 O O12 0.0968(5) -0.0945(5) 0.14338(15) 0.0400(11) Uani d . 1.000 O O41 0.6184(7) -0.0192(5) 0.40379(16) 0.0467(14) Uani d . 1.000 O O42 0.9117(7) 0.0828(7) 0.36824(17) 0.0576(16) Uani d . 1.000 N N41 0.7213(7) 0.0261(6) 0.36407(17) 0.0311(12) Uani d . 1.000 C C1 0.4023(7) -0.0137(5) 0.20429(19) 0.0189(11) Uani d . 1.000 C C2 0.6135(7) 0.0617(6) 0.2120(2) 0.0236(14) Uani d . 1.000 C C3 0.7195(7) 0.0745(6) 0.26440(19) 0.0235(14) Uani d . 1.000 C C4 0.6093(7) 0.0113(6) 0.30818(19) 0.0229(14) Uani d . 1.000 C C5 0.4009(7) -0.0646(6) 0.30250(19) 0.0250(14) Uani d . 1.000 C C6 0.2985(7) -0.0777(6) 0.25023(19) 0.0223(14) Uani d . 1.000 C C11 0.2830(7) -0.0201(6) 0.1477(2) 0.0252(14) Uani d . 1.000 H H2 0.68620 0.10490 0.18090 0.0280 Uiso c R 1.000 H H3 0.86400 0.12560 0.26980 0.0280 Uiso c R 1.000 H H5 0.32940 -0.10700 0.33390 0.0300 Uiso c R 1.000 H H6 0.15490 -0.13100 0.24530 0.0270 Uiso c R 1.000 H H11W 0.37890 0.53710 0.58680 0.0530 Uiso d R 1.000 H H12W 0.14960 0.48830 0.58230 0.0530 Uiso d R 1.000 H H21W 0.72670 0.30190 0.49470 0.0520 Uiso d R 1.000 H H22W 0.79800 0.29200 0.54650 0.0520 Uiso d R 1.000 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' 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' Cs Cs -0.3680 2.1192 '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 _geom_angle_publ_flag O1W Cs1 O2W . . 73.36(8) no O1W Cs1 O41 . . 134.24(9) no O1W Cs1 O2W . 1_455 72.89(8) no O1W Cs1 O42 . 1_455 136.65(10) no O1W Cs1 O11 . 2_555 83.74(9) no O1W Cs1 O12 . 2_555 106.92(9) no O1W Cs1 O2W . 3_656 129.32(9) no O1W Cs1 O41 . 3_656 67.55(9) no O2W Cs1 O41 . . 61.92(9) no O2W Cs1 O2W . 1_455 139.38(9) no O2W Cs1 O42 . 1_455 145.77(10) no O2W Cs1 O11 . 2_555 110.50(8) no O2W Cs1 O12 . 2_555 86.77(8) no O2W Cs1 O2W . 3_656 94.93(9) no O2W Cs1 O41 . 3_656 63.75(10) no O2W Cs1 O41 1_455 . 151.44(9) no O41 Cs1 O42 . 1_455 84.76(11) no O11 Cs1 O41 2_555 . 102.41(9) no O12 Cs1 O41 2_555 . 63.24(9) no O2W Cs1 O41 3_656 . 66.80(9) no O41 Cs1 O41 . 3_656 98.90(10) no O2W Cs1 O42 1_455 1_455 74.49(10) no O2W Cs1 O11 1_455 2_555 87.52(8) no O2W Cs1 O12 1_455 2_555 124.49(8) no O2W Cs1 O2W 1_455 3_656 89.33(9) no O2W Cs1 O41 1_455 3_656 82.79(10) no O11 Cs1 O42 2_555 1_455 67.02(11) no O12 Cs1 O42 2_555 1_455 70.23(10) no O2W Cs1 O42 3_656 1_455 77.45(11) no O41 Cs1 O42 3_656 1_455 134.58(11) no O11 Cs1 O12 2_555 2_555 39.52(8) no O2W Cs1 O11 3_656 2_555 143.86(9) no O11 Cs1 O41 2_555 3_656 151.25(9) no O2W Cs1 O12 3_656 2_555 121.77(9) no O12 Cs1 O41 2_555 3_656 150.49(9) no O2W Cs1 O41 3_656 3_656 63.27(9) no Cs1 O2W Cs1 . 1_655 139.38(12) no Cs1 O2W Cs1 . 3_656 85.07(8) no Cs1 O2W Cs1 1_655 3_656 90.67(9) no Cs1 O11 C11 2_545 . 93.0(3) no Cs1 O12 C11 2_545 . 87.7(3) no Cs1 O41 N41 . . 132.6(3) no Cs1 O41 Cs1 . 3_656 81.10(9) no Cs1 O41 N41 3_656 . 135.6(3) no Cs1 O42 N41 1_655 . 134.2(3) no H11W O1W H12W . . 110.00 no Cs1 O1W H11W . . 132.00 no Cs1 O1W H12W . . 104.00 no Cs1 O2W H21W 1_655 . 94.00 no Cs1 O2W H21W . . 63.00 no Cs1 O2W H22W . . 117.00 no H21W O2W H22W . . 105.00 no Cs1 O2W H22W 3_656 . 118.00 no Cs1 O2W H21W 3_656 . 135.00 no Cs1 O2W H22W 1_655 . 101.00 no O41 N41 O42 . . 123.6(4) no O42 N41 C4 . . 118.2(4) no O41 N41 C4 . . 118.3(4) no C2 C1 C11 . . 120.9(4) no C2 C1 C6 . . 118.9(4) no C6 C1 C11 . . 120.1(4) no C1 C2 C3 . . 120.9(4) no C2 C3 C4 . . 117.9(4) no C3 C4 C5 . . 123.3(4) no N41 C4 C3 . . 118.0(4) no N41 C4 C5 . . 118.8(4) no C4 C5 C6 . . 118.2(4) no C1 C6 C5 . . 120.9(4) no O11 C11 O12 . . 124.7(4) no O11 C11 C1 . . 117.6(4) no O12 C11 C1 . . 117.7(4) no C1 C2 H2 . . 120.00 no C3 C2 H2 . . 120.00 no C2 C3 H3 . . 121.00 no C4 C3 H3 . . 121.00 no C4 C5 H5 . . 121.00 no C6 C5 H5 . . 121.00 no C1 C6 H6 . . 119.00 no C5 C6 H6 . . 120.00 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cs1 O1W . 3.126(3) yes Cs1 O2W . 3.253(3) yes Cs1 O41 . 3.244(4) yes Cs1 O2W 1_455 3.220(3) yes Cs1 O42 1_455 3.248(4) yes Cs1 O11 2_555 3.215(3) yes Cs1 O12 2_555 3.338(4) yes Cs1 O2W 3_656 3.047(4) yes Cs1 O41 3_656 3.310(4) yes O11 C11 . 1.260(6) no O12 C11 . 1.246(5) no O41 N41 . 1.226(6) no O42 N41 . 1.221(6) no O1W H11W . 0.8200 no O1W H12W . 0.9300 no O2W H21W . 0.7900 no O2W H22W . 0.8400 no N41 C4 . 1.475(6) no C1 C2 . 1.390(6) no C1 C6 . 1.393(6) no C1 C11 . 1.505(7) no C2 C3 . 1.385(7) no C3 C4 . 1.369(6) no C4 C5 . 1.373(6) no C5 C6 . 1.374(6) no C2 H2 . 0.9500 no C3 H3 . 0.9500 no C5 H5 . 0.9500 no C6 H6 . 0.9500 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1W H11W O12 4_555 0.82 1.88 2.694(5) 174 yes O1W H12W O11 4_455 0.93 1.81 2.728(4) 173 yes O2W H21W O1W 3_666 0.79 1.99 2.749(5) 162 yes O2W H22W O11 4_555 0.84 1.91 2.753(5) 174 yes 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_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1W Cs1 O2W Cs1 . . 1_655 -145.1(2) no O1W Cs1 O2W Cs1 . . 3_656 129.64(10) no O41 Cs1 O2W Cs1 . . 1_655 24.89(16) no O41 Cs1 O2W Cs1 . . 3_656 -60.38(9) no O2W Cs1 O2W Cs1 1_455 . 1_655 -179.98(15) no O2W Cs1 O2W Cs1 1_455 . 3_656 94.74(13) no O42 Cs1 O2W Cs1 1_455 . 1_655 10.4(3) no O42 Cs1 O2W Cs1 1_455 . 3_656 -74.9(2) no O11 Cs1 O2W Cs1 2_555 . 1_655 -68.59(19) no O11 Cs1 O2W Cs1 2_555 . 3_656 -153.85(8) no O12 Cs1 O2W Cs1 2_555 . 1_655 -36.36(18) no O12 Cs1 O2W Cs1 2_555 . 3_656 -121.63(9) no O2W Cs1 O2W Cs1 3_656 . 1_655 85.26(18) no O2W Cs1 O2W Cs1 3_656 . 3_656 0.00(9) no O41 Cs1 O2W Cs1 3_656 . 1_655 142.2(2) no O41 Cs1 O2W Cs1 3_656 . 3_656 56.92(9) no O1W Cs1 O41 N41 . . . -79.8(4) no O1W Cs1 O41 Cs1 . . 3_656 67.23(13) no O2W Cs1 O41 N41 . . . -93.3(4) no O2W Cs1 O41 Cs1 . . 3_656 53.78(9) no O2W Cs1 O41 N41 1_455 . . 121.7(4) no O2W Cs1 O41 Cs1 1_455 . 3_656 -91.25(19) no O42 Cs1 O41 N41 1_455 . . 78.6(4) no O42 Cs1 O41 Cs1 1_455 . 3_656 -134.36(10) no O11 Cs1 O41 N41 2_555 . . 13.5(4) no O11 Cs1 O41 Cs1 2_555 . 3_656 160.58(7) no O12 Cs1 O41 N41 2_555 . . 8.1(4) no O12 Cs1 O41 Cs1 2_555 . 3_656 155.17(11) no O2W Cs1 O41 N41 3_656 . . 157.2(4) no O2W Cs1 O41 Cs1 3_656 . 3_656 -55.78(8) no O41 Cs1 O41 N41 3_656 . . -147.1(4) no O41 Cs1 O41 Cs1 3_656 . 3_656 0.00(11) no O1W Cs1 O2W Cs1 . 1_455 1_455 145.0(2) no O2W Cs1 O2W Cs1 . 1_455 1_455 179.97(17) no O41 Cs1 O2W Cs1 . 1_455 1_455 -51.0(3) no O1W Cs1 O42 N41 . 1_455 1_455 -63.5(5) no O2W Cs1 O42 N41 . 1_455 1_455 151.9(4) no O41 Cs1 O42 N41 . 1_455 1_455 139.1(5) no O1W Cs1 O11 C11 . 2_555 2_555 145.7(3) no O2W Cs1 O11 C11 . 2_555 2_555 76.1(3) no O41 Cs1 O11 C11 . 2_555 2_555 11.7(3) no O1W Cs1 O12 C11 . 2_555 2_555 -76.3(3) no O2W Cs1 O12 C11 . 2_555 2_555 -147.8(3) no O41 Cs1 O12 C11 . 2_555 2_555 152.2(3) no O1W Cs1 O2W Cs1 . 3_656 3_656 -72.49(11) no O2W Cs1 O2W Cs1 . 3_656 3_656 -0.03(11) no O41 Cs1 O2W Cs1 . 3_656 3_656 56.56(9) no O1W Cs1 O41 Cs1 . 3_656 3_656 -134.37(10) no O1W Cs1 O41 N41 . 3_656 3_656 80.5(4) no O2W Cs1 O41 Cs1 . 3_656 3_656 -52.52(9) no O2W Cs1 O41 N41 . 3_656 3_656 162.4(4) no O41 Cs1 O41 Cs1 . 3_656 3_656 0.00(10) no O41 Cs1 O41 N41 . 3_656 3_656 -145.1(4) no Cs1 O11 C11 C1 2_545 . . 135.5(3) no Cs1 O11 C11 O12 2_545 . . -43.3(5) no Cs1 O12 C11 O11 2_545 . . 41.3(4) no Cs1 O12 C11 C1 2_545 . . -137.5(3) no Cs1 O41 N41 O42 . . . 99.6(6) no Cs1 O41 N41 C4 . . . -80.5(5) no Cs1 O41 N41 O42 3_656 . . -30.2(7) no Cs1 O41 N41 C4 3_656 . . 149.7(3) no Cs1 O42 N41 O41 1_655 . . -7.8(8) no Cs1 O42 N41 C4 1_655 . . 172.3(3) no O41 N41 C4 C5 . . . -4.5(6) no O41 N41 C4 C3 . . . 175.5(4) no O42 N41 C4 C5 . . . 175.5(4) no O42 N41 C4 C3 . . . -4.5(6) no C11 C1 C2 C3 . . . 177.4(4) no C2 C1 C6 C5 . . . 0.9(6) no C6 C1 C2 C3 . . . -0.4(6) no C6 C1 C11 O12 . . . -4.4(6) no C11 C1 C6 C5 . . . -176.9(4) no C2 C1 C11 O11 . . . -1.0(6) no C2 C1 C11 O12 . . . 177.9(4) no C6 C1 C11 O11 . . . 176.8(4) no C1 C2 C3 C4 . . . -0.3(6) no C2 C3 C4 C5 . . . 0.4(7) no C2 C3 C4 N41 . . . -179.6(4) no C3 C4 C5 C6 . . . 0.1(7) no N41 C4 C5 C6 . . . -180.0(4) no C4 C5 C6 C1 . . . -0.7(6) no