# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Dipankar Datta' 'S. Chowdhury' 'M. Drew' _publ_contact_author_name 'Dr Dipankar Datta' _publ_contact_author_address ; Department of Inorganic Chemistry Indian Association for the Cultivation of Science Calcutta 700 032 INDIA ; _publ_contact_author_email ICDD@MAHENDRA.IACS.RES.IN _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; A case of four-coordinate silver(I) adopting high energy planar geometry. Experiment and theory ; data_(2) _database_code_CSD 201371 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [Ag(MeL)]n(ClO4)n _chemical_formula_sum 'C16 H16 Ag Cl N6 O4 ' _chemical_formula_weight 499.67 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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' _cell_length_a 18.46(3) _cell_length_b 5.612(11) _cell_length_c 18.46(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.172(10) _cell_angle_gamma 90.00 _cell_volume 1882(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4974 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 25.99 _exptl_crystal_description parallelopiped _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 1.249 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_correction_T_min 0.443 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 4974 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_av_sigmaI/netI 0.0733 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1785 _reflns_number_gt 1546 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics PLATON(Spek,1994) _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+1.7140P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.028(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1785 _refine_ls_number_parameters 149 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1061 _refine_ls_R_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.2705 _refine_ls_wR_factor_gt 0.2010 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_restrained_S_all 1.284 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.2500 0.2500 0.0000 0.0612(7) Uani 1 d S . . N1 N 0.2256(2) 0.4832(9) 0.0917(3) 0.0464(12) Uani 1 d . . . C2 C 0.1663(3) 0.4591(13) 0.1238(4) 0.0559(16) Uani 1 d . . . H2 H 0.1360 0.3278 0.1109 0.067 Uiso 1 calc R . . C3 C 0.1470(3) 0.6172(14) 0.1749(3) 0.0569(16) Uani 1 d . . . H3 H 0.1059 0.5901 0.1965 0.068 Uiso 1 calc R . . C4 C 0.1902(4) 0.8138(18) 0.1930(4) 0.0616(18) Uani 1 d . . . H4 H 0.1775 0.9270 0.2254 0.074 Uiso 1 calc R . . C5 C 0.2537(4) 0.8428(12) 0.1621(4) 0.0529(15) Uani 1 d . . . H5 H 0.2847 0.9728 0.1745 0.063 Uiso 1 calc R . . C6 C 0.2691(3) 0.6718(12) 0.1125(3) 0.0425(12) Uani 1 d . . . C7 C 0.3357(3) 0.7044(11) 0.0791(4) 0.0429(13) Uani 1 d . . . H7 H 0.3676 0.8298 0.0947 0.051 Uiso 1 calc R . . N8 N 0.3503(2) 0.5637(9) 0.0291(3) 0.0475(12) Uani 1 d . . . N9 N 0.4129(2) 0.6184(9) 0.0015(3) 0.0472(12) Uani 1 d . . . C10 C 0.4667(3) 0.4731(10) 0.0167(3) 0.0440(13) Uani 1 d . . . C11 C 0.4659(5) 0.2546(9) 0.0627(7) 0.060(2) Uani 1 d . . . H11A H 0.4669 0.2997 0.1130 0.073 Uiso 1 calc R . . H11B H 0.5082 0.1588 0.0593 0.073 Uiso 1 calc R . . H11C H 0.4220 0.1649 0.0452 0.073 Uiso 1 calc R . . Cl1 Cl 0.0000 0.1883(8) 0.2500 0.0739(9) Uani 1 d SD . . O11 O 0.0555(10) -0.010(3) 0.2780(10) 0.114(6) Uani 0.50 d PD . . O12 O -0.0716(8) 0.105(4) 0.2415(12) 0.141(9) Uani 0.50 d PD . . O13 O 0.0290(10) 0.409(3) 0.2904(8) 0.128(7) Uani 0.50 d PD . . O14 O 0.0159(12) 0.237(3) 0.1675(7) 0.137(11) Uani 0.50 d PD . . 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 Ag1 0.0632(8) 0.0539(8) 0.0635(8) -0.0175(3) 0.0030(5) 0.0003(2) N1 0.037(2) 0.047(2) 0.054(3) 0.000(2) 0.0070(18) -0.0004(18) C2 0.040(3) 0.070(4) 0.060(4) 0.007(3) 0.014(2) -0.008(3) C3 0.041(3) 0.084(5) 0.049(3) 0.010(3) 0.017(2) 0.011(3) C4 0.056(4) 0.080(4) 0.051(4) -0.012(4) 0.015(3) 0.022(4) C5 0.063(4) 0.048(3) 0.048(3) -0.002(3) 0.008(3) -0.006(3) C6 0.042(3) 0.044(3) 0.040(3) 0.004(2) 0.004(2) 0.000(2) C7 0.038(3) 0.047(2) 0.044(3) 0.000(3) 0.009(2) -0.006(2) N8 0.036(2) 0.050(3) 0.057(3) 0.000(2) 0.0092(19) 0.0010(18) N9 0.038(2) 0.056(3) 0.050(3) 0.002(2) 0.0145(18) 0.000(2) C10 0.039(3) 0.048(3) 0.044(3) 0.000(2) 0.005(2) -0.005(2) C11 0.044(4) 0.057(5) 0.086(7) 0.016(3) 0.026(4) 0.004(2) Cl1 0.0620(16) 0.0788(17) 0.077(2) 0.000 0.0019(13) 0.000 O11 0.125(15) 0.124(14) 0.106(12) 0.008(11) 0.055(11) 0.031(11) O12 0.074(9) 0.18(2) 0.19(2) -0.039(17) 0.086(12) -0.052(13) O13 0.173(18) 0.150(18) 0.073(9) -0.019(10) 0.053(11) 0.048(15) O14 0.15(2) 0.17(2) 0.074(11) 0.025(9) -0.017(12) -0.086(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ag1 N1 2.247(5) . ? Ag1 N1 2.247(5) 7 ? Ag1 N8 2.543(6) 7 ? Ag1 N8 2.543(6) . ? N1 C2 1.341(7) . ? N1 C6 1.343(8) . ? C2 C3 1.387(10) . ? C3 C4 1.367(13) . ? C4 C5 1.402(10) . ? C5 C6 1.390(10) . ? C6 C7 1.481(8) . ? C7 N8 1.278(8) . ? N8 N9 1.378(6) . ? N9 C10 1.277(7) . ? C10 C11 1.492(9) . ? C10 C10 1.502(10) 5_665 ? Cl1 O12 1.384(12) . ? Cl1 O13 1.498(13) . ? Cl1 O11 1.538(13) . ? Cl1 O14 1.624(13) . ? 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 N1 Ag1 N1 180.0 . 7 ? N1 Ag1 N8 109.08(18) . 7 ? N1 Ag1 N8 70.92(18) 7 7 ? N1 Ag1 N8 70.92(18) . . ? N1 Ag1 N8 109.08(18) 7 . ? N8 Ag1 N8 180.0 7 . ? C2 N1 C6 116.6(5) . . ? C2 N1 Ag1 124.2(4) . . ? C6 N1 Ag1 119.0(4) . . ? N1 C2 C3 124.3(6) . . ? C4 C3 C2 118.3(6) . . ? C3 C4 C5 119.2(6) . . ? C6 C5 C4 118.1(6) . . ? N1 C6 C5 123.4(5) . . ? N1 C6 C7 118.5(5) . . ? C5 C6 C7 118.1(6) . . ? N8 C7 C6 121.4(6) . . ? C7 N8 N9 115.3(5) . . ? C7 N8 Ag1 110.0(4) . . ? N9 N8 Ag1 134.7(4) . . ? C10 N9 N8 116.5(5) . . ? N9 C10 C11 124.4(5) . . ? N9 C10 C10 116.2(6) . 5_665 ? C11 C10 C10 119.4(6) . 5_665 ? O12 Cl1 O13 125.8(10) . . ? O12 Cl1 O11 111.2(12) . . ? O13 Cl1 O11 105.8(11) . . ? O12 Cl1 O14 106.1(10) . . ? O13 Cl1 O14 102.7(8) . . ? O11 Cl1 O14 102.5(9) . . ? 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 N1 Ag1 N1 C2 122(6) 7 . . . ? N8 Ag1 N1 C2 -1.3(5) 7 . . . ? N8 Ag1 N1 C2 178.7(5) . . . . ? N1 Ag1 N1 C6 -52(6) 7 . . . ? N8 Ag1 N1 C6 -175.4(4) 7 . . . ? N8 Ag1 N1 C6 4.6(4) . . . . ? C6 N1 C2 C3 1.3(9) . . . . ? Ag1 N1 C2 C3 -173.0(5) . . . . ? N1 C2 C3 C4 1.6(11) . . . . ? C2 C3 C4 C5 -3.0(11) . . . . ? C3 C4 C5 C6 1.7(11) . . . . ? C2 N1 C6 C5 -2.7(9) . . . . ? Ag1 N1 C6 C5 171.9(5) . . . . ? C2 N1 C6 C7 179.4(5) . . . . ? Ag1 N1 C6 C7 -6.0(7) . . . . ? C4 C5 C6 N1 1.3(10) . . . . ? C4 C5 C6 C7 179.1(6) . . . . ? N1 C6 C7 N8 3.1(9) . . . . ? C5 C6 C7 N8 -174.9(6) . . . . ? C6 C7 N8 N9 178.3(5) . . . . ? C6 C7 N8 Ag1 0.9(7) . . . . ? N1 Ag1 N8 C7 -2.7(4) . . . . ? N1 Ag1 N8 C7 177.3(4) 7 . . . ? N8 Ag1 N8 C7 -177(3) 7 . . . ? N1 Ag1 N8 N9 -179.5(5) . . . . ? N1 Ag1 N8 N9 0.5(5) 7 . . . ? N8 Ag1 N8 N9 6(3) 7 . . . ? C7 N8 N9 C10 111.7(6) . . . . ? Ag1 N8 N9 C10 -71.6(7) . . . . ? N8 N9 C10 C11 -1.0(9) . . . . ? N8 N9 C10 C10 177.0(6) . . . 5_665 ? _refine_diff_density_max 1.142 _refine_diff_density_min -1.224 _refine_diff_density_rms 0.318 #===END data_(1) _database_code_CSD 201372 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 1.5{[Ag2(PhL)2](ClO4)2}.3.5CH3OH _chemical_formula_sum 'C81.50 H74 Ag3 Cl3 N18 O15.50 ' _chemical_formula_weight 1983.55 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 26.66(4) _cell_length_b 15.40(2) _cell_length_c 21.64(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.06 _cell_angle_gamma 90.00 _cell_volume 8885(23) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 28146 _cell_measurement_theta_min 1.88 _cell_measurement_theta_max 25.97 _exptl_crystal_description parallelopiped _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4020 _exptl_absorpt_coefficient_mu 0.817 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_correction_T_min 0.663 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 28146 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.97 _reflns_number_total 16892 _reflns_number_gt 12688 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics PLATON(Spek,1994) _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1289P)^2^+10.4546P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00063(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_number_reflns 16892 _refine_ls_number_parameters 1063 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.0897 _refine_ls_R_factor_gt 0.0684 _refine_ls_wR_factor_ref 0.2069 _refine_ls_wR_factor_gt 0.1867 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.285 _refine_ls_shift/su_mean 0.010 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.32256(3) 0.3025(5) 0.29525(3) 0.0834(2) Uani 1 d . . . Ag2 Ag 0.26567(2) 0.1320(5) 0.37148(3) 0.0834(2) Uani 1 d . . . Ag3 Ag 0.44312(3) 0.5996(5) -0.03810(3) 0.0834(2) Uani 1 d . . . C7A C 0.4042(3) 0.2310(8) 0.3887(4) 0.073(2) Uani 1 d . . . H7A H 0.4227 0.2143 0.4232 0.087 Uiso 1 calc R . . N8A N 0.3582(2) 0.2581(6) 0.3961(3) 0.0593(14) Uani 1 d . . . N9A N 0.3455(2) 0.2534(7) 0.4590(3) 0.0615(14) Uani 1 d . . . C10A C 0.3099(3) 0.3045(7) 0.4750(3) 0.0595(15) Uani 1 d . . . C11A C 0.2821(3) 0.3672(7) 0.4351(3) 0.0596(16) Uani 1 d . . . N12A N 0.2413(3) 0.3496(7) 0.4056(3) 0.0646(15) Uani 1 d . . . N13A N 0.2263(2) 0.2624(7) 0.4075(3) 0.0599(14) Uani 1 d . . . C14A C 0.1786(3) 0.2523(8) 0.4092(3) 0.0676(19) Uani 1 d . . . H14A H 0.1586 0.3015 0.4132 0.081 Uiso 1 calc R . . C6A C 0.4275(3) 0.2261(8) 0.3275(4) 0.076(2) Uani 1 d . . . N1A N 0.3988(3) 0.2448(7) 0.2765(3) 0.0700(16) Uani 1 d . . . C5A C 0.4761(4) 0.2003(11) 0.3245(6) 0.108(4) Uani 1 d . . . H5A H 0.4937 0.1852 0.3601 0.130 Uiso 1 calc R . . C4A C 0.4999(5) 0.1970(13) 0.2639(7) 0.138(6) Uani 1 d . . . H4A H 0.5338 0.1844 0.2599 0.165 Uiso 1 calc R . . C3A C 0.4694(5) 0.2136(11) 0.2111(6) 0.117(4) Uani 1 d . . . H3A H 0.4825 0.2094 0.1714 0.140 Uiso 1 calc R . . C2A C 0.4198(4) 0.2362(10) 0.2202(5) 0.093(3) Uani 1 d . . . H2A H 0.3998 0.2459 0.1857 0.111 Uiso 1 calc R . . C41A C 0.2954(3) 0.3067(7) 0.5426(3) 0.0612(16) Uani 1 d . . . C42A C 0.3303(4) 0.2744(9) 0.5871(4) 0.083(2) Uani 1 d . . . H42A H 0.3616 0.2536 0.5752 0.099 Uiso 1 calc R . . C43A C 0.3163(5) 0.2753(9) 0.6473(4) 0.099(3) Uani 1 d . . . H43A H 0.3382 0.2536 0.6770 0.119 Uiso 1 calc R . . C44A C 0.2697(5) 0.3079(9) 0.6663(4) 0.100(3) Uani 1 d . . . H44A H 0.2614 0.3079 0.7081 0.119 Uiso 1 calc R . . C45A C 0.2364(4) 0.3395(8) 0.6241(4) 0.083(3) Uani 1 d . . . H45A H 0.2055 0.3612 0.6363 0.100 Uiso 1 calc R . . C46A C 0.2505(4) 0.3382(7) 0.5614(4) 0.073(2) Uani 1 d . . . H46A H 0.2282 0.3595 0.5320 0.088 Uiso 1 calc R . . C31A C 0.3005(3) 0.4583(7) 0.4340(3) 0.0622(18) Uani 1 d . . . C32A C 0.2669(4) 0.5260(8) 0.4238(4) 0.081(2) Uani 1 d . . . H32A H 0.2329 0.5143 0.4184 0.097 Uiso 1 calc R . . C33A C 0.2843(5) 0.6110(8) 0.4218(4) 0.092(3) Uani 1 d . . . H33A H 0.2622 0.6559 0.4125 0.110 Uiso 1 calc R . . C34A C 0.3344(5) 0.6296(9) 0.4336(5) 0.096(3) Uani 1 d . . . H34A H 0.3458 0.6866 0.4349 0.115 Uiso 1 calc R . . C35A C 0.3652(5) 0.5642(9) 0.4430(4) 0.089(3) Uani 1 d . . . H35A H 0.3991 0.5768 0.4481 0.106 Uiso 1 calc R . . C36A C 0.3507(3) 0.4770(8) 0.4459(3) 0.0686(19) Uani 1 d . . . H36A H 0.3735 0.4333 0.4553 0.082 Uiso 1 calc R . . C15A C 0.1540(3) 0.1682(8) 0.4053(4) 0.0695(19) Uani 1 d . . . C16A C 0.1034(3) 0.1606(9) 0.4142(4) 0.082(2) Uani 1 d . . . H16A H 0.0838 0.2098 0.4209 0.099 Uiso 1 calc R . . C17A C 0.0813(4) 0.0780(11) 0.4133(5) 0.099(4) Uani 1 d . . . H17A H 0.0472 0.0717 0.4211 0.119 Uiso 1 calc R . . C18A C 0.1097(5) 0.0079(10) 0.4010(5) 0.094(3) Uani 1 d . . . H18A H 0.0955 -0.0471 0.3990 0.113 Uiso 1 calc R . . C19A C 0.1619(4) 0.0197(8) 0.3910(4) 0.082(2) Uani 1 d . . . H19A H 0.1815 -0.0288 0.3826 0.098 Uiso 1 calc R . . N20A N 0.1839(2) 0.0969(7) 0.3933(3) 0.0660(14) Uani 1 d . . . C7B C 0.2188(3) 0.3734(8) 0.2579(3) 0.0648(18) Uani 1 d . . . H7B H 0.1841 0.3793 0.2547 0.078 Uiso 1 calc R . . N8B N 0.2376(2) 0.2965(7) 0.2593(2) 0.0598(13) Uani 1 d . . . N9B N 0.2018(2) 0.2313(7) 0.2607(3) 0.0621(15) Uani 1 d . . . C10B C 0.2134(3) 0.1597(7) 0.2324(3) 0.0599(16) Uani 1 d . . . C11B C 0.2586(3) 0.1511(7) 0.1918(3) 0.0575(16) Uani 1 d . . . N12B N 0.3016(2) 0.1218(7) 0.2079(3) 0.0638(15) Uani 1 d . . . N13B N 0.3057(2) 0.1002(7) 0.2710(2) 0.0600(13) Uani 1 d . . . C14B C 0.3420(3) 0.0461(8) 0.2778(4) 0.0692(19) Uani 1 d . . . H14B H 0.3598 0.0277 0.2432 0.083 Uiso 1 calc R . . N1B N 0.2989(2) 0.4423(7) 0.2727(3) 0.0656(15) Uani 1 d . . . C6B C 0.2491(3) 0.4510(8) 0.2611(3) 0.070(2) Uani 1 d . . . C5B C 0.2262(4) 0.5319(8) 0.2525(4) 0.079(2) Uani 1 d . . . H5B H 0.1918 0.5368 0.2461 0.095 Uiso 1 calc R . . C4B C 0.2567(5) 0.6041(9) 0.2538(4) 0.093(3) Uani 1 d . . . H4B H 0.2432 0.6589 0.2466 0.111 Uiso 1 calc R . . C3B C 0.3071(5) 0.5951(9) 0.2660(5) 0.102(3) Uani 1 d . . . H3B H 0.3279 0.6436 0.2681 0.122 Uiso 1 calc R . . C2B C 0.3261(4) 0.5144(8) 0.2750(4) 0.080(2) Uani 1 d . . . H2B H 0.3602 0.5093 0.2833 0.096 Uiso 1 calc R . . C21B C 0.1768(3) 0.0868(7) 0.2328(3) 0.0623(18) Uani 1 d . . . C22B C 0.1256(3) 0.1031(10) 0.2427(4) 0.081(2) Uani 1 d . . . H22B H 0.1150 0.1600 0.2485 0.097 Uiso 1 calc R . . C23B C 0.0911(4) 0.0379(10) 0.2439(5) 0.098(3) Uani 1 d . . . H23B H 0.0574 0.0495 0.2508 0.117 Uiso 1 calc R . . C24B C 0.1087(5) -0.0507(11) 0.2341(5) 0.105(4) Uani 1 d . . . H24B H 0.0864 -0.0971 0.2354 0.126 Uiso 1 calc R . . C25B C 0.1564(4) -0.0639(8) 0.2233(4) 0.084(3) Uani 1 d . . . H25B H 0.1672 -0.1206 0.2169 0.101 Uiso 1 calc R . . C26B C 0.1919(3) 0.0028(8) 0.2210(4) 0.0681(19) Uani 1 d . . . H26B H 0.2253 -0.0092 0.2116 0.082 Uiso 1 calc R . . C31B C 0.2500(3) 0.1712(7) 0.1240(3) 0.0630(18) Uani 1 d . . . C32B C 0.2836(3) 0.1353(9) 0.0789(4) 0.083(2) Uani 1 d . . . H32B H 0.3102 0.0999 0.0907 0.099 Uiso 1 calc R . . C33B C 0.2754(4) 0.1551(10) 0.0179(4) 0.098(3) Uani 1 d . . . H33B H 0.2971 0.1325 -0.0117 0.118 Uiso 1 calc R . . C34B C 0.2369(5) 0.2062(10) -0.0010(4) 0.094(3) Uani 1 d . . . H34B H 0.2322 0.2171 -0.0429 0.112 Uiso 1 calc R . . C35B C 0.2051(4) 0.2416(9) 0.0412(5) 0.091(3) Uani 1 d . . . H35B H 0.1792 0.2778 0.0283 0.110 Uiso 1 calc R . . C36B C 0.2116(3) 0.2231(8) 0.1048(3) 0.070(2) Uani 1 d . . . H36B H 0.1896 0.2466 0.1337 0.084 Uiso 1 calc R . . C15B C 0.3558(3) 0.0129(8) 0.3388(4) 0.071(2) Uani 1 d . . . N20B N 0.3331(3) 0.0455(7) 0.3902(3) 0.0694(16) Uani 1 d . . . C19B C 0.3472(4) 0.0166(10) 0.4438(5) 0.096(3) Uani 1 d . . . H19B H 0.3312 0.0378 0.4789 0.116 Uiso 1 calc R . . C18B C 0.3846(6) -0.0440(11) 0.4510(7) 0.122(4) Uani 1 d . . . H18B H 0.3953 -0.0595 0.4904 0.147 Uiso 1 calc R . . C17B C 0.4059(6) -0.0814(13) 0.4005(8) 0.148(7) Uani 1 d . . . H17B H 0.4280 -0.1279 0.4039 0.178 Uiso 1 calc R . . C16B C 0.3931(4) -0.0469(10) 0.3446(6) 0.107(4) Uani 1 d . . . H16B H 0.4103 -0.0648 0.3094 0.129 Uiso 1 calc R . . C7C C 0.4599(3) 0.4089(8) -0.0759(3) 0.070(2) Uani 1 d . . . H7C H 0.4743 0.3543 -0.0800 0.084 Uiso 1 calc R . . N8C N 0.4888(2) 0.4750(7) -0.0740(3) 0.0597(14) Uani 1 d . . . N9C N 0.5396(3) 0.4541(7) -0.0716(3) 0.0645(15) Uani 1 d . . . C10C C 0.5696(3) 0.5066(7) -0.1011(3) 0.0587(16) Uani 1 d . . . C11C C 0.5508(3) 0.5797(7) -0.1421(3) 0.0615(18) Uani 1 d . . . N12C N 0.5444(3) 0.6583(7) -0.1251(3) 0.0651(15) Uani 1 d . . . N13C N 0.5529(2) 0.6758(7) -0.0627(3) 0.0613(14) Uani 1 d . . . C14C C 0.5618(3) 0.7563(8) -0.0552(4) 0.0692(19) Uani 1 d . . . H14C H 0.5622 0.7922 -0.0897 0.083 Uiso 1 calc R . . C6C C 0.4059(3) 0.4146(7) -0.0721(3) 0.0689(19) Uani 1 d . . . C5C C 0.3755(4) 0.3424(8) -0.0810(4) 0.086(3) Uani 1 d . . . H5C H 0.3899 0.2884 -0.0886 0.103 Uiso 1 calc R . . C4C C 0.3234(5) 0.3504(10) -0.0787(5) 0.099(4) Uani 1 d . . . H4C H 0.3030 0.3023 -0.0851 0.118 Uiso 1 calc R . . C3C C 0.3028(4) 0.4292(11) -0.0669(5) 0.096(3) Uani 1 d . . . H3C H 0.2682 0.4361 -0.0649 0.116 Uiso 1 calc R . . C2C C 0.3350(3) 0.4997(9) -0.0578(4) 0.078(2) Uani 1 d . . . H2C H 0.3208 0.5537 -0.0497 0.094 Uiso 1 calc R . . N1C N 0.3847(3) 0.4943(7) -0.0599(3) 0.0688(16) Uani 1 d . . . C41C C 0.6234(3) 0.4882(8) -0.1011(3) 0.0626(18) Uani 1 d . . . C42C C 0.6406(4) 0.4042(8) -0.0899(4) 0.081(2) Uani 1 d . . . H42C H 0.6177 0.3596 -0.0832 0.098 Uiso 1 calc R . . C43C C 0.6916(4) 0.3868(10) -0.0885(5) 0.103(4) Uani 1 d . . . H43C H 0.7031 0.3310 -0.0803 0.124 Uiso 1 calc R . . C44C C 0.7262(4) 0.4553(11) -0.0998(5) 0.098(3) Uani 1 d . . . H44C H 0.7605 0.4445 -0.1004 0.117 Uiso 1 calc R . . C45C C 0.7085(4) 0.5355(10) -0.1096(4) 0.091(3) Uani 1 d . . . H45C H 0.7313 0.5806 -0.1149 0.109 Uiso 1 calc R . . C46C C 0.6583(3) 0.5538(8) -0.1122(3) 0.074(2) Uani 1 d . . . H46C H 0.6475 0.6098 -0.1214 0.089 Uiso 1 calc R . . C31C C 0.5447(3) 0.5576(7) -0.2088(3) 0.0603(17) Uani 1 d . . . C32C C 0.5469(4) 0.6233(8) -0.2540(4) 0.081(2) Uani 1 d . . . H32C H 0.5524 0.6809 -0.2429 0.097 Uiso 1 calc R . . C33C C 0.5407(4) 0.6002(11) -0.3154(4) 0.098(3) Uani 1 d . . . H33C H 0.5413 0.6433 -0.3455 0.118 Uiso 1 calc R . . C34C C 0.5340(4) 0.5179(11) -0.3326(4) 0.095(3) Uani 1 d . . . H34C H 0.5307 0.5052 -0.3745 0.114 Uiso 1 calc R . . C35C C 0.5319(4) 0.4537(9) -0.2921(4) 0.085(3) Uani 1 d . . . H35C H 0.5267 0.3968 -0.3051 0.102 Uiso 1 calc R . . C36C C 0.5378(3) 0.4732(8) -0.2286(3) 0.073(2) Uani 1 d . . . H36C H 0.5370 0.4284 -0.1997 0.087 Uiso 1 calc R . . C15C C 0.5713(3) 0.7943(8) 0.0049(4) 0.075(2) Uani 1 d . . . N20C N 0.5668(3) 0.7435(7) 0.0562(3) 0.0713(17) Uani 1 d . . . C19C C 0.5735(4) 0.7775(9) 0.1119(5) 0.096(3) Uani 1 d . . . H19C H 0.5705 0.7420 0.1465 0.115 Uiso 1 calc R . . C18C C 0.5849(6) 0.8662(10) 0.1198(7) 0.124(5) Uani 1 d . . . H18C H 0.5876 0.8905 0.1590 0.149 Uiso 1 calc R . . C17C C 0.5920(8) 0.9179(10) 0.0653(9) 0.155(7) Uani 1 d . . . H17C H 0.6023 0.9754 0.0683 0.186 Uiso 1 calc R . . C16C C 0.5834(6) 0.8808(8) 0.0091(6) 0.113(4) Uani 1 d . . . H16C H 0.5858 0.9142 -0.0266 0.135 Uiso 1 calc R . . Cl1 Cl 0.11569(9) -0.3728(5) 0.16677(10) 0.0849(6) Uani 1 d . . . O11 O 0.0711(4) -0.3482(9) 0.1371(5) 0.135(3) Uiso 1 d . . . O12 O 0.1545(4) -0.3877(9) 0.1256(5) 0.143(3) Uiso 1 d . . . O13 O 0.1055(4) -0.4493(9) 0.1995(5) 0.128(3) Uiso 1 d . . . O14 O 0.1279(4) -0.3082(10) 0.2077(5) 0.140(3) Uiso 1 d . . . Cl2 Cl 0.5000 0.7798(6) 0.5000 0.0844(8) Uani 1 d S . . O21 O 0.5256(4) 0.7276(10) 0.5410(5) 0.143(3) Uiso 1 d . . . O22 O 0.4664(4) 0.8330(9) 0.5314(5) 0.136(3) Uiso 1 d . . . Cl3 Cl 0.32821(12) -0.1607(5) 0.16649(13) 0.0992(7) Uani 1 d D . . O31 O 0.3324(12) -0.2518(12) 0.1519(15) 0.235(16) Uiso 0.50 d PD . . O32 O 0.2949(7) -0.1301(17) 0.2099(9) 0.168(9) Uiso 0.50 d PD . . O33 O 0.3163(11) -0.120(2) 0.1014(8) 0.224(14) Uiso 0.50 d PD . . O34 O 0.3809(6) -0.1221(17) 0.1746(11) 0.167(9) Uiso 0.50 d PD . . O35 O 0.3229(12) -0.0664(11) 0.1575(15) 0.238(15) Uiso 0.50 d PD . . O36 O 0.3564(9) -0.1865(19) 0.2185(9) 0.201(11) Uiso 0.50 d PD . . O37 O 0.2753(6) -0.1986(17) 0.1711(10) 0.162(8) Uiso 0.50 d PD . . O38 O 0.3465(10) -0.197(2) 0.1071(9) 0.211(13) Uiso 0.50 d PD . . Cl4 Cl 0.5000 0.3556(6) 0.5000 0.0997(11) Uani 1 d SD . . O41 O 0.5167(15) 0.319(2) 0.4417(11) 0.28(2) Uiso 0.50 d PD . . O42 O 0.4560(10) 0.309(2) 0.5247(19) 0.27(2) Uiso 0.50 d PD . . O43 O 0.4824(10) 0.4482(13) 0.4864(14) 0.203(13) Uiso 0.50 d PD . . O44 O 0.5395(9) 0.3654(18) 0.5449(11) 0.184(10) Uiso 0.50 d PD . . C100 C 0.3967 0.0530 0.6187 0.149 Uiso 0.50 d P A 1 H10A H 0.3866 0.0985 0.6463 0.179 Uiso 0.50 calc PR A 1 H10B H 0.3870 0.0677 0.5773 0.179 Uiso 0.50 calc PR A 1 H10C H 0.4324 0.0459 0.6207 0.179 Uiso 0.50 calc PR A 1 O100 O 0.3750 -0.0193 0.6348 0.113 Uiso 0.50 d P A 1 H100 H 0.3453 -0.0178 0.6247 0.136 Uiso 0.50 calc PR A 1 C200 C 0.4777 0.0815 0.5304 0.179 Uiso 0.50 d P B 2 H20A H 0.4659 0.0491 0.4954 0.215 Uiso 0.50 calc PR B 2 H20B H 0.5048 0.0507 0.5498 0.215 Uiso 0.50 calc PR B 2 H20C H 0.4892 0.1375 0.5171 0.215 Uiso 0.50 calc PR B 2 O200 O 0.4350 0.0929 0.5766 0.175 Uiso 0.50 d P B 2 H200 H 0.4304 0.1448 0.5827 0.210 Uiso 0.50 calc PR B 2 C300 C 0.4797 0.8297 0.7175 0.130 Uiso 0.50 d P C 3 H30A H 0.4862 0.7911 0.7515 0.156 Uiso 0.50 calc PR C 3 H30B H 0.4905 0.8872 0.7282 0.156 Uiso 0.50 calc PR C 3 H30C H 0.4977 0.8102 0.6817 0.156 Uiso 0.50 calc PR C 3 O300 O 0.4213 0.8305 0.7029 0.123 Uiso 0.50 d P C 3 H300 H 0.4067 0.7981 0.7270 0.148 Uiso 0.50 calc PR C 3 C400 C -0.0754 -0.3576 0.0468 0.149 Uiso 0.50 d P D 4 H40A H -0.0791 -0.3592 0.0909 0.179 Uiso 0.50 calc PR D 4 H40B H -0.0611 -0.4113 0.0328 0.179 Uiso 0.50 calc PR D 4 H40C H -0.1077 -0.3497 0.0280 0.179 Uiso 0.50 calc PR D 4 O400 O -0.0440 -0.2887 0.0304 0.118 Uiso 0.50 d P D 4 H400 H -0.0509 -0.2459 0.0513 0.142 Uiso 0.50 calc PR D 4 C500 C -0.0377 -0.4861 0.1235 0.181 Uiso 0.50 d P E 5 H50A H -0.0333 -0.4604 0.1635 0.217 Uiso 0.50 calc PR E 5 H50B H -0.0059 -0.4898 0.1030 0.217 Uiso 0.50 calc PR E 5 H50C H -0.0516 -0.5432 0.1279 0.217 Uiso 0.50 calc PR E 5 O500 O -0.0722 -0.4317 0.0863 0.179 Uiso 0.50 d P E 5 H500 H -0.1013 -0.4451 0.0941 0.215 Uiso 0.50 calc PR E 5 C600 C 0.5160 0.9532 0.7892 0.151 Uiso 0.50 d P F 6 H60A H 0.4888 0.9624 0.8175 0.181 Uiso 0.50 calc PR F 6 H60B H 0.5183 1.0015 0.7613 0.181 Uiso 0.50 calc PR F 6 H60C H 0.5468 0.9480 0.8120 0.181 Uiso 0.50 calc PR F 6 O600 O 0.5070 0.8711 0.7530 0.163 Uiso 0.50 d P F 6 H600 H 0.5086 0.8292 0.7763 0.196 Uiso 0.50 calc PR F 6 C700 C 0.4541 0.8826 0.6986 0.163 Uiso 0.50 d P G 6 H70A H 0.4574 0.9001 0.7410 0.196 Uiso 0.50 calc PR G 6 H70B H 0.4732 0.9211 0.6729 0.196 Uiso 0.50 calc PR G 6 H70C H 0.4664 0.8244 0.6939 0.196 Uiso 0.50 calc PR G 6 O700 O 0.4116 0.8853 0.6841 0.180 Uiso 0.50 d P G 6 H700 H 0.3973 0.8413 0.6961 0.216 Uiso 0.50 calc PR G 6 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 Ag1 0.0706(4) 0.0921(5) 0.0876(4) -0.0022(4) -0.0102(3) 0.0167(3) Ag2 0.0741(4) 0.0881(5) 0.0881(4) -0.0101(3) 0.0036(3) 0.0185(3) Ag3 0.1043(5) 0.0577(3) 0.0881(4) -0.0077(3) 0.0073(3) 0.0023(3) C7A 0.067(5) 0.077(5) 0.075(5) -0.006(4) 0.001(4) 0.008(4) N8A 0.069(4) 0.054(3) 0.054(3) -0.004(3) -0.001(3) 0.004(3) N9A 0.067(4) 0.069(4) 0.049(3) 0.003(3) 0.000(2) 0.007(3) C10A 0.070(4) 0.054(4) 0.054(3) 0.002(3) -0.002(3) 0.004(4) C11A 0.062(4) 0.071(4) 0.046(3) 0.000(3) 0.005(3) 0.010(3) N12A 0.080(4) 0.061(4) 0.053(3) -0.003(3) 0.005(3) 0.009(3) N13A 0.066(4) 0.065(4) 0.048(3) 0.000(3) -0.001(2) 0.002(3) C14A 0.080(5) 0.071(5) 0.052(4) -0.007(3) 0.003(3) 0.013(4) C6A 0.067(5) 0.076(5) 0.085(6) 0.001(4) 0.008(4) 0.006(4) N1A 0.070(4) 0.071(4) 0.069(4) -0.002(3) 0.013(3) -0.003(3) C5A 0.086(7) 0.130(10) 0.108(8) 0.007(7) 0.004(6) 0.031(7) C4A 0.084(7) 0.200(17) 0.130(11) 0.009(10) 0.050(8) 0.039(9) C3A 0.105(8) 0.141(11) 0.104(8) 0.002(8) 0.031(7) 0.025(8) C2A 0.078(6) 0.122(8) 0.079(6) -0.015(6) 0.017(4) -0.008(5) C41A 0.076(4) 0.059(4) 0.048(3) -0.002(3) -0.001(3) 0.005(4) C42A 0.097(6) 0.092(6) 0.060(4) 0.006(4) -0.004(4) 0.008(5) C43A 0.139(9) 0.095(7) 0.064(5) 0.024(5) -0.016(6) -0.005(7) C44A 0.163(10) 0.087(6) 0.049(4) -0.005(5) 0.024(5) -0.017(7) C45A 0.116(7) 0.063(5) 0.070(5) -0.009(4) 0.029(5) -0.003(5) C46A 0.099(6) 0.064(4) 0.057(4) 0.003(3) 0.011(4) 0.001(4) C31A 0.087(5) 0.057(4) 0.042(3) 0.002(3) 0.006(3) 0.005(4) C32A 0.105(6) 0.069(5) 0.069(5) -0.001(4) 0.001(4) 0.018(5) C33A 0.146(10) 0.056(5) 0.074(5) -0.007(4) 0.000(5) 0.010(5) C34A 0.149(10) 0.058(5) 0.080(6) 0.007(4) -0.001(6) -0.009(6) C35A 0.114(7) 0.095(7) 0.057(4) -0.002(5) -0.001(4) -0.034(6) C36A 0.079(5) 0.069(5) 0.058(4) 0.001(3) -0.001(3) -0.007(4) C15A 0.077(5) 0.076(5) 0.055(4) -0.002(4) 0.000(3) -0.003(4) C16A 0.063(5) 0.102(7) 0.081(5) 0.004(5) -0.005(4) 0.014(5) C17A 0.070(6) 0.152(12) 0.076(6) 0.000(6) -0.001(4) -0.034(7) C18A 0.111(8) 0.097(7) 0.074(6) 0.001(5) -0.011(5) -0.030(7) C19A 0.105(7) 0.079(6) 0.062(5) 0.015(4) -0.007(4) -0.009(5) N20A 0.075(4) 0.069(4) 0.054(3) 0.002(3) 0.001(3) -0.003(3) C7B 0.054(4) 0.087(5) 0.053(4) -0.010(4) -0.001(3) 0.006(4) N8B 0.060(3) 0.069(4) 0.051(3) 0.000(3) -0.002(2) 0.004(3) N9B 0.059(3) 0.071(4) 0.056(3) 0.000(3) -0.002(2) -0.002(3) C10B 0.060(4) 0.070(5) 0.049(3) 0.003(3) -0.005(3) 0.006(3) C11B 0.058(4) 0.061(4) 0.054(3) 0.002(3) -0.006(3) -0.004(3) N12B 0.066(3) 0.072(4) 0.053(3) -0.001(3) -0.001(2) 0.005(3) N13B 0.060(3) 0.072(3) 0.048(3) 0.003(3) -0.001(2) 0.003(3) C14B 0.063(4) 0.074(5) 0.071(4) -0.004(4) -0.006(3) 0.009(4) N1B 0.066(4) 0.073(4) 0.058(3) 0.000(3) 0.003(3) 0.002(3) C6B 0.086(5) 0.075(5) 0.050(4) 0.003(3) -0.003(3) 0.001(4) C5B 0.098(6) 0.069(5) 0.070(5) -0.001(4) -0.007(4) 0.023(5) C4B 0.138(9) 0.069(6) 0.071(5) 0.003(5) 0.000(5) 0.018(6) C3B 0.151(11) 0.081(6) 0.073(6) -0.010(5) 0.002(6) -0.029(7) C2B 0.101(6) 0.080(6) 0.058(4) 0.005(4) 0.007(4) -0.013(5) C21B 0.066(4) 0.077(5) 0.044(3) 0.003(3) 0.002(3) -0.009(3) C22B 0.056(4) 0.121(7) 0.064(4) 0.002(5) -0.004(3) -0.007(5) C23B 0.076(6) 0.134(10) 0.082(6) -0.020(6) -0.003(4) -0.039(6) C24B 0.100(8) 0.141(11) 0.075(6) 0.015(6) 0.000(5) -0.067(8) C25B 0.116(8) 0.078(6) 0.058(4) 0.001(4) -0.010(4) -0.019(5) C26B 0.068(4) 0.073(5) 0.063(4) 0.005(4) -0.001(3) -0.006(4) C31B 0.073(4) 0.068(4) 0.049(4) -0.001(3) 0.007(3) -0.016(4) C32B 0.081(5) 0.107(7) 0.060(4) 0.007(5) 0.014(4) 0.003(5) C33B 0.101(7) 0.137(10) 0.057(5) -0.007(6) 0.020(5) -0.019(7) C34B 0.122(9) 0.111(8) 0.048(4) 0.009(5) -0.002(5) -0.039(7) C35B 0.081(6) 0.099(7) 0.094(7) 0.030(6) -0.021(5) -0.023(5) C36B 0.081(5) 0.079(5) 0.050(4) 0.007(4) -0.001(3) -0.007(4) C15B 0.064(4) 0.078(5) 0.073(5) 0.012(4) -0.001(4) 0.003(4) N20B 0.074(4) 0.064(4) 0.070(4) 0.004(3) -0.005(3) 0.009(3) C19B 0.100(7) 0.109(8) 0.080(6) 0.023(6) -0.006(5) 0.021(6) C18B 0.124(10) 0.134(11) 0.109(9) 0.027(8) -0.012(7) 0.039(9) C17B 0.131(11) 0.174(15) 0.141(12) 0.060(11) -0.006(9) 0.077(11) C16B 0.097(7) 0.117(9) 0.109(8) 0.003(7) -0.005(6) 0.050(7) C7C 0.089(5) 0.063(5) 0.057(4) 0.001(3) 0.005(4) 0.016(4) N8C 0.070(4) 0.056(3) 0.054(3) -0.004(3) 0.003(3) 0.002(3) N9C 0.072(4) 0.063(4) 0.059(3) -0.003(3) -0.002(3) 0.009(3) C10C 0.074(4) 0.057(4) 0.046(3) -0.006(3) 0.002(3) 0.004(3) C11C 0.065(4) 0.067(5) 0.052(4) -0.003(3) -0.003(3) 0.003(3) N12C 0.076(4) 0.063(4) 0.056(3) 0.003(3) -0.002(3) 0.004(3) N13C 0.069(4) 0.058(4) 0.056(3) 0.001(3) -0.003(3) 0.007(3) C14C 0.084(5) 0.063(5) 0.061(4) 0.005(3) 0.004(4) -0.001(4) C6C 0.089(5) 0.066(5) 0.052(4) -0.005(3) 0.002(3) -0.005(4) C5C 0.104(7) 0.071(5) 0.082(6) -0.003(4) 0.008(5) -0.010(5) C4C 0.108(8) 0.116(9) 0.071(5) -0.004(6) -0.003(5) -0.048(7) C3C 0.081(6) 0.134(10) 0.074(6) 0.009(6) 0.004(4) -0.015(7) C2C 0.079(6) 0.088(6) 0.067(5) 0.008(4) 0.001(4) 0.004(5) N1C 0.076(4) 0.070(4) 0.061(3) -0.006(3) 0.001(3) 0.000(3) C41C 0.078(5) 0.070(4) 0.039(3) -0.003(3) -0.003(3) 0.010(4) C42C 0.094(6) 0.080(6) 0.070(5) -0.003(4) -0.006(4) 0.025(5) C43C 0.095(7) 0.125(9) 0.089(7) -0.003(6) 0.009(5) 0.058(7) C44C 0.069(6) 0.149(11) 0.074(6) 0.001(6) -0.008(4) 0.028(7) C45C 0.079(6) 0.127(9) 0.065(5) -0.010(5) -0.007(4) 0.013(6) C46C 0.075(5) 0.093(6) 0.055(4) -0.006(4) -0.006(3) 0.006(4) C31C 0.066(4) 0.074(5) 0.042(3) 0.005(3) 0.000(3) 0.011(3) C32C 0.108(6) 0.079(6) 0.057(4) 0.012(4) -0.004(4) 0.007(5) C33C 0.107(7) 0.134(10) 0.054(5) 0.011(6) -0.003(4) 0.019(7) C34C 0.081(6) 0.149(11) 0.055(5) -0.008(6) -0.005(4) 0.022(6) C35C 0.077(5) 0.103(7) 0.075(5) -0.023(5) -0.017(4) 0.019(5) C36C 0.084(5) 0.087(6) 0.048(4) -0.013(4) -0.006(3) 0.020(4) C15C 0.082(5) 0.065(5) 0.078(5) -0.014(4) -0.001(4) -0.003(4) N20C 0.078(4) 0.064(4) 0.072(4) -0.004(3) 0.001(3) -0.010(3) C19C 0.113(7) 0.090(7) 0.084(6) -0.016(5) -0.007(5) -0.006(6) C18C 0.182(14) 0.081(7) 0.108(9) -0.038(7) -0.033(9) -0.002(8) C17C 0.220(19) 0.069(7) 0.177(16) -0.044(9) -0.051(13) -0.009(9) C16C 0.169(12) 0.058(5) 0.111(8) 0.015(5) -0.026(8) -0.029(6) Cl1 0.0925(14) 0.0896(14) 0.0727(11) 0.0018(11) -0.0001(10) -0.0007(12) Cl2 0.095(2) 0.085(2) 0.0727(17) 0.000 -0.0001(15) 0.000 Cl3 0.1120(19) 0.0879(16) 0.0978(16) -0.0148(13) 0.0063(14) 0.0181(14) Cl4 0.080(2) 0.123(3) 0.097(2) 0.000 -0.0136(17) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ag1 N1A 2.256(7) . ? Ag1 N1B 2.295(8) . ? Ag1 N8B 2.395(6) . ? Ag1 N8A 2.476(7) . ? Ag2 N20B 2.272(7) . ? Ag2 N20A 2.296(7) . ? Ag2 N13A 2.397(7) . ? Ag2 N13B 2.473(6) . ? Ag3 N20C 2.266(8) 2_655 ? Ag3 N1C 2.299(7) . ? Ag3 N8C 2.403(7) . ? Ag3 N13C 2.479(7) 2_655 ? C7A N8A 1.305(11) . ? C7A C6A 1.466(13) . ? N8A N9A 1.404(8) . ? N9A C10A 1.282(10) . ? C10A C11A 1.492(11) . ? C10A C41A 1.512(10) . ? C11A N12A 1.290(10) . ? C11A C31A 1.486(11) . ? N12A N13A 1.402(10) . ? N13A C14A 1.283(11) . ? C14A C15A 1.454(13) . ? C6A C5A 1.357(14) . ? C6A N1A 1.372(12) . ? N1A C2A 1.347(12) . ? C5A C4A 1.459(17) . ? C4A C3A 1.43(2) . ? C3A C2A 1.382(16) . ? C41A C46A 1.355(11) . ? C41A C42A 1.429(12) . ? C42A C43A 1.357(14) . ? C43A C44A 1.401(17) . ? C44A C45A 1.362(16) . ? C45A C46A 1.408(11) . ? C31A C32A 1.391(12) . ? C31A C36A 1.393(12) . ? C32A C33A 1.391(14) . ? C33A C34A 1.391(16) . ? C34A C35A 1.315(16) . ? C35A C36A 1.399(14) . ? C15A C16A 1.369(13) . ? C15A N20A 1.382(11) . ? C16A C17A 1.402(17) . ? C17A C18A 1.346(18) . ? C18A C19A 1.419(16) . ? C19A N20A 1.326(12) . ? C7B N8B 1.288(11) . ? C7B C6B 1.444(12) . ? N8B N9B 1.386(9) . ? N9B C10B 1.299(10) . ? C10B C21B 1.487(11) . ? C10B C11B 1.497(10) . ? C11B N12B 1.280(10) . ? C11B C31B 1.517(10) . ? N12B N13B 1.410(8) . ? N13B C14B 1.284(10) . ? C14B C15B 1.465(12) . ? N1B C2B 1.328(12) . ? N1B C6B 1.357(11) . ? C6B C5B 1.401(13) . ? C5B C4B 1.378(16) . ? C4B C3B 1.378(17) . ? C3B C2B 1.355(17) . ? C21B C26B 1.379(12) . ? C21B C22B 1.404(11) . ? C22B C23B 1.362(14) . ? C23B C24B 1.458(19) . ? C24B C25B 1.310(17) . ? C25B C26B 1.399(13) . ? C31B C36B 1.363(12) . ? C31B C32B 1.437(12) . ? C32B C33B 1.372(14) . ? C33B C34B 1.357(17) . ? C34B C35B 1.360(17) . ? C35B C36B 1.417(13) . ? C15B N20B 1.362(11) . ? C15B C16B 1.360(13) . ? N20B C19B 1.299(12) . ? C19B C18B 1.374(17) . ? C18B C17B 1.36(2) . ? C17B C16B 1.364(18) . ? C7C N8C 1.277(11) . ? C7C C6C 1.444(13) . ? N8C N9C 1.393(10) . ? N9C C10C 1.305(10) . ? C10C C41C 1.462(11) . ? C10C C11C 1.518(11) . ? C11C N12C 1.275(11) . ? C11C C31C 1.493(10) . ? N12C N13C 1.396(9) . ? N13C C14C 1.272(11) . ? N13C Ag3 2.479(7) 2_655 ? C14C C15C 1.448(12) . ? C6C N1C 1.377(11) . ? C6C C5C 1.391(13) . ? C5C C4C 1.395(17) . ? C4C C3C 1.355(18) . ? C3C C2C 1.399(16) . ? C2C N1C 1.327(12) . ? C41C C46C 1.395(13) . ? C41C C42C 1.393(13) . ? C42C C43C 1.388(15) . ? C43C C44C 1.421(19) . ? C44C C45C 1.339(18) . ? C45C C46C 1.368(13) . ? C31C C36C 1.382(12) . ? C31C C32C 1.408(11) . ? C32C C33C 1.385(13) . ? C33C C34C 1.334(18) . ? C34C C35C 1.323(16) . ? C35C C36C 1.414(12) . ? C15C N20C 1.363(12) . ? C15C C16C 1.374(14) . ? N20C C19C 1.325(12) . ? N20C Ag3 2.266(8) 2_655 ? C19C C18C 1.411(18) . ? C18C C17C 1.43(2) . ? C17C C16C 1.36(2) . ? Cl1 O14 1.372(12) . ? Cl1 O12 1.384(11) . ? Cl1 O11 1.402(11) . ? Cl1 O13 1.402(11) . ? Cl2 O21 1.378(12) 2_656 ? Cl2 O21 1.378(12) . ? Cl2 O22 1.392(11) . ? Cl2 O22 1.392(11) 2_656 ? Cl3 O32 1.376(14) . ? Cl3 O36 1.410(14) . ? Cl3 O31 1.444(15) . ? Cl3 O35 1.472(15) . ? Cl3 O38 1.485(14) . ? Cl3 O37 1.531(14) . ? Cl3 O34 1.535(14) . ? Cl3 O33 1.571(15) . ? O31 O38 1.34(3) . ? O31 O37 1.78(3) . ? O32 O37 1.45(3) . ? O32 O35 1.68(3) . ? O33 O35 1.48(4) . ? O33 O38 1.43(3) . ? O34 O36 1.52(3) . ? O34 O35 1.81(3) . ? Cl4 O44 1.440(14) . ? Cl4 O41 1.451(16) . ? Cl4 O42 1.473(16) . ? Cl4 O43 1.529(15) . ? C100 O100 1.3018 . ? C200 O200 1.5241 . ? C300 O300 1.5891 . ? C400 O400 1.3994 . ? C500 O500 1.4800 . ? C600 O600 1.5063 . ? C700 O700 1.1778 . ? 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 N1A Ag1 N1B 125.4(2) . . ? N1A Ag1 N8B 141.1(2) . . ? N1B Ag1 N8B 73.0(2) . . ? N1A Ag1 N8A 72.8(2) . . ? N1B Ag1 N8A 123.5(2) . . ? N8B Ag1 N8A 129.6(2) . . ? N20B Ag2 N20A 125.2(3) . . ? N20B Ag2 N13A 141.2(2) . . ? N20A Ag2 N13A 73.4(2) . . ? N20B Ag2 N13B 72.4(2) . . ? N20A Ag2 N13B 123.1(2) . . ? N13A Ag2 N13B 129.9(2) . . ? N20C Ag3 N1C 125.2(3) 2_655 . ? N20C Ag3 N8C 141.7(2) 2_655 . ? N1C Ag3 N8C 73.4(3) . . ? N20C Ag3 N13C 72.2(2) 2_655 2_655 ? N1C Ag3 N13C 122.9(2) . 2_655 ? N8C Ag3 N13C 129.9(2) . 2_655 ? N8A C7A C6A 121.8(8) . . ? C7A N8A N9A 109.3(6) . . ? C7A N8A Ag1 109.9(5) . . ? N9A N8A Ag1 140.9(5) . . ? C10A N9A N8A 114.2(6) . . ? N9A C10A C11A 127.4(6) . . ? N9A C10A C41A 117.7(6) . . ? C11A C10A C41A 114.7(6) . . ? N12A C11A C31A 117.9(7) . . ? N12A C11A C10A 124.6(7) . . ? C31A C11A C10A 117.2(7) . . ? C11A N12A N13A 115.3(6) . . ? C14A N13A N12A 113.5(7) . . ? C14A N13A Ag2 110.1(5) . . ? N12A N13A Ag2 131.9(5) . . ? N13A C14A C15A 123.6(8) . . ? C5A C6A N1A 123.7(9) . . ? C5A C6A C7A 117.6(9) . . ? N1A C6A C7A 118.7(7) . . ? C2A N1A C6A 118.4(8) . . ? C2A N1A Ag1 125.2(7) . . ? C6A N1A Ag1 116.1(5) . . ? C6A C5A C4A 118.0(12) . . ? C3A C4A C5A 117.8(10) . . ? C2A C3A C4A 118.4(11) . . ? N1A C2A C3A 123.5(11) . . ? C46A C41A C42A 119.8(7) . . ? C46A C41A C10A 121.7(7) . . ? C42A C41A C10A 118.5(7) . . ? C43A C42A C41A 117.6(9) . . ? C42A C43A C44A 122.1(10) . . ? C45A C44A C43A 120.5(8) . . ? C44A C45A C46A 117.9(9) . . ? C41A C46A C45A 122.1(9) . . ? C32A C31A C36A 119.6(8) . . ? C32A C31A C11A 119.8(8) . . ? C36A C31A C11A 120.5(7) . . ? C33A C32A C31A 119.7(10) . . ? C32A C33A C34A 120.5(10) . . ? C35A C34A C33A 118.1(10) . . ? C34A C35A C36A 124.7(11) . . ? C31A C36A C35A 117.1(9) . . ? C16A C15A N20A 121.9(8) . . ? C16A C15A C14A 120.8(9) . . ? N20A C15A C14A 117.3(7) . . ? C15A C16A C17A 119.3(10) . . ? C18A C17A C16A 119.6(9) . . ? C17A C18A C19A 118.6(10) . . ? N20A C19A C18A 122.9(10) . . ? C19A N20A C15A 117.6(7) . . ? C19A N20A Ag2 128.6(7) . . ? C15A N20A Ag2 113.6(5) . . ? N8B C7B C6B 122.8(7) . . ? C7B N8B N9B 113.5(6) . . ? C7B N8B Ag1 109.9(5) . . ? N9B N8B Ag1 132.2(5) . . ? C10B N9B N8B 116.1(6) . . ? N9B C10B C21B 118.8(7) . . ? N9B C10B C11B 122.9(7) . . ? C21B C10B C11B 117.7(7) . . ? N12B C11B C10B 126.5(6) . . ? N12B C11B C31B 117.9(6) . . ? C10B C11B C31B 115.4(6) . . ? C11B N12B N13B 114.5(6) . . ? C14B N13B N12B 108.8(6) . . ? C14B N13B Ag2 110.7(5) . . ? N12B N13B Ag2 140.5(5) . . ? N13B C14B C15B 121.3(8) . . ? C2B N1B C6B 117.3(8) . . ? C2B N1B Ag1 128.8(6) . . ? C6B N1B Ag1 113.6(5) . . ? N1B C6B C5B 122.6(8) . . ? N1B C6B C7B 118.3(8) . . ? C5B C6B C7B 119.1(8) . . ? C4B C5B C6B 117.2(10) . . ? C3B C4B C5B 120.0(10) . . ? C2B C3B C4B 118.9(11) . . ? N1B C2B C3B 124.0(11) . . ? C26B C21B C22B 118.8(8) . . ? C26B C21B C10B 121.0(7) . . ? C22B C21B C10B 120.2(8) . . ? C23B C22B C21B 121.8(11) . . ? C22B C23B C24B 118.1(10) . . ? C25B C24B C23B 118.9(10) . . ? C24B C25B C26B 123.4(11) . . ? C21B C26B C25B 119.0(8) . . ? C36B C31B C32B 119.2(7) . . ? C36B C31B C11B 121.8(7) . . ? C32B C31B C11B 119.0(8) . . ? C33B C32B C31B 118.0(10) . . ? C34B C33B C32B 122.6(9) . . ? C33B C34B C35B 120.2(9) . . ? C34B C35B C36B 119.7(10) . . ? C31B C36B C35B 120.3(8) . . ? N20B C15B C16B 120.1(9) . . ? N20B C15B C14B 119.6(7) . . ? C16B C15B C14B 120.2(9) . . ? C19B N20B C15B 118.2(8) . . ? C19B N20B Ag2 126.0(7) . . ? C15B N20B Ag2 115.1(5) . . ? N20B C19B C18B 123.0(11) . . ? C17B C18B C19B 119.9(12) . . ? C18B C17B C16B 116.4(12) . . ? C15B C16B C17B 121.7(12) . . ? N8C C7C C6C 123.5(8) . . ? C7C N8C N9C 113.9(7) . . ? C7C N8C Ag3 109.9(5) . . ? N9C N8C Ag3 131.7(5) . . ? C10C N9C N8C 115.7(6) . . ? N9C C10C C41C 118.8(7) . . ? N9C C10C C11C 123.0(7) . . ? C41C C10C C11C 117.8(6) . . ? N12C C11C C31C 118.7(7) . . ? N12C C11C C10C 125.5(6) . . ? C31C C11C C10C 115.6(6) . . ? C11C N12C N13C 116.1(6) . . ? C14C N13C N12C 110.0(7) . . ? C14C N13C Ag3 109.9(5) . 2_655 ? N12C N13C Ag3 140.1(5) . 2_655 ? N13C C14C C15C 122.8(8) . . ? N1C C6C C5C 119.9(9) . . ? N1C C6C C7C 118.4(7) . . ? C5C C6C C7C 121.7(8) . . ? C4C C5C C6C 120.3(10) . . ? C3C C4C C5C 119.3(10) . . ? C4C C3C C2C 118.3(10) . . ? N1C C2C C3C 123.9(10) . . ? C2C N1C C6C 118.3(8) . . ? C2C N1C Ag3 128.6(6) . . ? C6C N1C Ag3 112.9(5) . . ? C46C C41C C42C 118.9(8) . . ? C46C C41C C10C 121.0(7) . . ? C42C C41C C10C 120.2(8) . . ? C43C C42C C41C 120.3(11) . . ? C42C C43C C44C 119.3(11) . . ? C45C C44C C43C 118.9(10) . . ? C44C C45C C46C 122.8(12) . . ? C45C C46C C41C 119.7(10) . . ? C36C C31C C32C 117.9(7) . . ? C36C C31C C11C 121.9(7) . . ? C32C C31C C11C 120.2(8) . . ? C33C C32C C31C 118.4(10) . . ? C34C C33C C32C 121.9(11) . . ? C35C C34C C33C 122.0(9) . . ? C34C C35C C36C 118.8(10) . . ? C31C C36C C35C 121.0(9) . . ? N20C C15C C16C 121.6(9) . . ? N20C C15C C14C 119.0(8) . . ? C16C C15C C14C 119.5(9) . . ? C19C N20C C15C 120.2(8) . . ? C19C N20C Ag3 123.9(7) . 2_655 ? C15C N20C Ag3 115.5(5) . 2_655 ? N20C C19C C18C 121.4(12) . . ? C19C C18C C17C 117.8(11) . . ? C16C C17C C18C 118.6(12) . . ? C17C C16C C15C 120.3(12) . . ? O14 Cl1 O12 111.0(7) . . ? O14 Cl1 O11 107.5(7) . . ? O12 Cl1 O11 112.5(7) . . ? O14 Cl1 O13 109.2(7) . . ? O12 Cl1 O13 109.4(7) . . ? O11 Cl1 O13 107.1(6) . . ? O21 Cl2 O21 108.6(10) 2_656 . ? O21 Cl2 O22 109.8(7) 2_656 . ? O21 Cl2 O22 110.4(7) . . ? O21 Cl2 O22 110.4(7) 2_656 2_656 ? O21 Cl2 O22 109.8(7) . 2_656 ? O22 Cl2 O22 107.9(9) . 2_656 ? O32 Cl3 O31 122.1(14) . . ? O36 Cl3 O35 115.8(13) . . ? O36 Cl3 O38 114.2(13) . . ? O35 Cl3 O38 106.8(12) . . ? O36 Cl3 O37 109.3(11) . . ? O35 Cl3 O37 107.2(12) . . ? O38 Cl3 O37 102.5(11) . . ? O32 Cl3 O34 112.4(11) . . ? O31 Cl3 O34 109.3(12) . . ? O32 Cl3 O33 110.3(12) . . ? O31 Cl3 O33 101.8(12) . . ? O34 Cl3 O33 97.7(11) . . ? O44 Cl4 O41 113.7(14) . . ? O44 Cl4 O42 112.8(13) . . ? O41 Cl4 O42 112.0(14) . . ? O44 Cl4 O43 104.9(12) . . ? O41 Cl4 O43 106.7(13) . . ? O42 Cl4 O43 106.0(14) . . ? _refine_diff_density_max 0.666 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.086 #===END