Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2002 data_global _journal_name_full 'Journal of Materials Chemistry' _journal_coden_Cambridge 1145 _journal_volume ? _journal_year ? _journal_page_first ? loop_ _publ_author_name 'Chi Zhang' 'Fritz E. Kuhn' 'Jong-Ill Lee' 'Yinglin Song' 'Yuxiao Wang' 'Xinquan Xin' 'Yan Xu' _publ_contact_author_name 'Prof Chi Zhang' _publ_contact_author_address ; Prof Chi Zhang Department of Chemistry University of Kansas 2010 Malott Hall 1251 Wescoe Hall Drive Lawrence Kansas KS 66045-7582 UNITED STATES OF AMERICA ; _publ_contact_author_email CHIZHANG@KU.EDU _publ_section_title ; Synthesis, characterization, reactivity, third-order optical nonlinearities of two cubane-like clusters containing oxotrithiometalate anion and coinage-metal silver ; data_cluster_1 _database_code_CSD 180566 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H60 Ag3 I4 Mo N3 O S3' _chemical_formula_weight 1430.08 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M 'R3c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' _cell_length_a 14.7856(14) _cell_length_b 14.7856(14) _cell_length_c 33.637(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 6368.3(19) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 8.90 _cell_measurement_theta_max 9.96 _exptl_crystal_description Block _exptl_crystal_colour Black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4056 _exptl_absorpt_coefficient_mu 4.730 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1613 _exptl_absorpt_correction_T_max 0.2004 _exptl_absorpt_process_details ? _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_type 'Bruker P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 8.15 _diffrn_reflns_number 2845 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0498 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 24.98 _reflns_number_total 1321 _reflns_number_gt 1148 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.06(7) _refine_ls_number_reflns 1321 _refine_ls_number_parameters 118 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0495 _refine_ls_R_factor_gt 0.0404 _refine_ls_wR_factor_ref 0.1075 _refine_ls_wR_factor_gt 0.1013 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.19013(9) 0.53171(9) 0.74081(5) 0.0579(4) Uani 1 1 d . . . Mo1 Mo 0.3333 0.6667 0.80669(6) 0.0333(4) Uani 1 3 d S . . I1 I 0.02576(8) 0.37041(8) 0.70605(4) 0.0581(3) Uani 1 1 d . . . I2 I 0.3333 0.6667 0.67725(6) 0.0562(5) Uani 1 3 d S . . S1 S 0.4835(2) 0.8060(2) 0.78704(11) 0.0414(8) Uani 1 1 d . . . O1 O 0.3333 0.6667 0.8600(5) 0.050(4) Uani 1 3 d S . . N1 N 0.2799(10) 0.9667(9) 0.8699(5) 0.050(3) Uani 1 1 d . . . C1 C 0.1436(15) 0.936(2) 0.9235(6) 0.082(6) Uani 1 1 d . . . H1A H 0.1339 0.9674 0.9467 0.123 Uiso 1 1 d R . . H1B H 0.0897 0.9217 0.9045 0.123 Uiso 1 1 d R . . H1C H 0.1404 0.8712 0.9308 0.123 Uiso 1 1 d R . . C2 C 0.2483(13) 1.0073(13) 0.9052(5) 0.057(4) Uani 1 1 d . . . H2A H 0.3010 1.0262 0.9256 0.068 Uiso 1 1 calc R . . H2B H 0.2493 1.0708 0.8972 0.068 Uiso 1 1 calc R . . C3 C 0.181(2) 1.0216(18) 0.8210(8) 0.095(8) Uani 1 1 d . . . H3A H 0.1403 0.9967 0.7972 0.143 Uiso 1 1 d R . . H3B H 0.1442 1.0385 0.8404 0.143 Uiso 1 1 d R . . H3C H 0.2468 1.0828 0.8151 0.143 Uiso 1 1 d R . . C4 C 0.1996(13) 0.9364(12) 0.8375(6) 0.059(4) Uani 1 1 d . . . H4A H 0.1336 0.8808 0.8476 0.070 Uiso 1 1 calc R . . H4B H 0.2200 0.9078 0.8156 0.070 Uiso 1 1 calc R . . C5 C 0.4315(15) 1.0300(15) 0.8206(5) 0.070(5) Uani 1 1 d . . . H5A H 0.4998 1.0880 0.8153 0.104 Uiso 1 1 d R . . H5B H 0.4363 0.9685 0.8254 0.104 Uiso 1 1 d R . . H5C H 0.3870 1.0186 0.7981 0.104 Uiso 1 1 d R . . C6 C 0.3864(11) 1.0540(11) 0.8565(5) 0.049(4) Uani 1 1 d . . . H6A H 0.3807 1.1153 0.8507 0.059 Uiso 1 1 calc R . . H6B H 0.4350 1.0716 0.8784 0.059 Uiso 1 1 calc R . . C7 C 0.3587(17) 0.8817(15) 0.9125(8) 0.082(6) Uani 1 1 d . . . H7A H 0.3601 0.8180 0.9163 0.123 Uiso 1 1 d R . . H7B H 0.4272 0.9366 0.9053 0.123 Uiso 1 1 d R . . H7C H 0.3372 0.8999 0.9367 0.123 Uiso 1 1 d R . . C8 C 0.2828(13) 0.8675(12) 0.8794(6) 0.057(4) Uani 1 1 d . . . H8A H 0.2133 0.8132 0.8871 0.068 Uiso 1 1 calc R . . H8B H 0.3023 0.8443 0.8556 0.068 Uiso 1 1 calc R . . 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 0.0463(7) 0.0467(6) 0.0761(9) -0.0161(6) -0.0177(6) 0.0198(5) Mo1 0.0316(6) 0.0316(6) 0.0368(11) 0.000 0.000 0.0158(3) I1 0.0432(5) 0.0450(5) 0.0747(7) -0.0119(5) -0.0058(5) 0.0135(5) I2 0.0563(7) 0.0563(7) 0.0561(12) 0.000 0.000 0.0281(3) S1 0.0310(16) 0.0349(17) 0.051(2) 0.0007(15) -0.0001(14) 0.0109(13) O1 0.058(7) 0.058(7) 0.033(9) 0.000 0.000 0.029(3) N1 0.050(7) 0.035(6) 0.060(8) -0.009(6) -0.012(6) 0.018(5) C1 0.062(12) 0.101(16) 0.059(12) -0.017(11) -0.001(9) 0.022(11) C2 0.063(10) 0.062(10) 0.045(9) -0.023(8) 0.000(8) 0.030(9) C3 0.109(18) 0.076(14) 0.10(2) 0.006(13) -0.030(15) 0.048(13) C4 0.060(10) 0.044(8) 0.066(11) -0.008(8) -0.014(8) 0.021(8) C5 0.060(10) 0.068(11) 0.053(11) -0.019(9) -0.014(9) 0.011(8) C6 0.044(8) 0.036(7) 0.042(8) 0.000(7) 0.011(6) 0.002(6) C7 0.075(13) 0.057(11) 0.103(18) 0.002(11) -0.015(12) 0.025(10) C8 0.054(9) 0.041(8) 0.072(12) 0.001(8) 0.002(8) 0.020(7) _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 S1 2.596(4) 3_565 ? Ag1 S1 2.636(4) 2_665 ? Ag1 I1 2.6768(15) . ? Ag1 I2 2.968(2) . ? Ag1 Mo1 3.025(2) . ? Mo1 O1 1.793(18) . ? Mo1 S1 2.245(3) 2_665 ? Mo1 S1 2.245(3) . ? Mo1 S1 2.245(3) 3_565 ? Mo1 Ag1 3.025(2) 3_565 ? Mo1 Ag1 3.025(2) 2_665 ? I2 Ag1 2.968(2) 3_565 ? I2 Ag1 2.968(2) 2_665 ? S1 Ag1 2.596(4) 2_665 ? S1 Ag1 2.636(4) 3_565 ? N1 C4 1.51(2) . ? N1 C2 1.51(2) . ? N1 C8 1.52(2) . ? N1 C6 1.522(19) . ? C1 C2 1.50(3) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.52(3) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.50(2) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.52(3) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? 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 S1 Ag1 S1 90.49(15) 3_565 2_665 ? S1 Ag1 I1 124.90(9) 3_565 . ? S1 Ag1 I1 128.70(9) 2_665 . ? S1 Ag1 I2 100.06(9) 3_565 . ? S1 Ag1 I2 99.13(9) 2_665 . ? I1 Ag1 I2 108.00(7) . . ? S1 Ag1 Mo1 46.30(7) 3_565 . ? S1 Ag1 Mo1 46.09(7) 2_665 . ? I1 Ag1 Mo1 158.74(7) . . ? I2 Ag1 Mo1 93.18(5) . . ? O1 Mo1 S1 107.12(11) . 2_665 ? O1 Mo1 S1 107.12(11) . . ? S1 Mo1 S1 111.72(10) 2_665 . ? O1 Mo1 S1 107.12(11) . 3_565 ? S1 Mo1 S1 111.72(10) 2_665 3_565 ? S1 Mo1 S1 111.72(10) . 3_565 ? O1 Mo1 Ag1 137.10(4) . . ? S1 Mo1 Ag1 57.78(10) 2_665 . ? S1 Mo1 Ag1 115.77(13) . . ? S1 Mo1 Ag1 56.73(10) 3_565 . ? O1 Mo1 Ag1 137.10(4) . 3_565 ? S1 Mo1 Ag1 56.73(10) 2_665 3_565 ? S1 Mo1 Ag1 57.78(10) . 3_565 ? S1 Mo1 Ag1 115.77(13) 3_565 3_565 ? Ag1 Mo1 Ag1 72.24(6) . 3_565 ? O1 Mo1 Ag1 137.10(4) . 2_665 ? S1 Mo1 Ag1 115.77(13) 2_665 2_665 ? S1 Mo1 Ag1 56.73(10) . 2_665 ? S1 Mo1 Ag1 57.78(10) 3_565 2_665 ? Ag1 Mo1 Ag1 72.24(6) . 2_665 ? Ag1 Mo1 Ag1 72.24(6) 3_565 2_665 ? Ag1 I2 Ag1 73.85(6) 3_565 . ? Ag1 I2 Ag1 73.85(6) 3_565 2_665 ? Ag1 I2 Ag1 73.85(6) . 2_665 ? Mo1 S1 Ag1 76.98(11) . 2_665 ? Mo1 S1 Ag1 76.13(11) . 3_565 ? Ag1 S1 Ag1 85.94(12) 2_665 3_565 ? C4 N1 C2 109.5(14) . . ? C4 N1 C8 105.2(12) . . ? C2 N1 C8 112.5(14) . . ? C4 N1 C6 111.4(14) . . ? C2 N1 C6 107.0(11) . . ? C8 N1 C6 111.3(12) . . ? C2 C1 H1A 110.0 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.1 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C1 C2 N1 117.2(15) . . ? C1 C2 H2A 108.0 . . ? N1 C2 H2A 108.0 . . ? C1 C2 H2B 108.0 . . ? N1 C2 H2B 108.0 . . ? H2A C2 H2B 107.2 . . ? C4 C3 H3A 109.1 . . ? C4 C3 H3B 109.3 . . ? H3A C3 H3B 109.5 . . ? C4 C3 H3C 110.0 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C3 117.3(15) . . ? N1 C4 H4A 108.0 . . ? C3 C4 H4A 108.0 . . ? N1 C4 H4B 108.0 . . ? C3 C4 H4B 108.0 . . ? H4A C4 H4B 107.2 . . ? C6 C5 H5A 109.3 . . ? C6 C5 H5B 110.0 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.1 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C5 C6 N1 115.5(13) . . ? C5 C6 H6A 108.4 . . ? N1 C6 H6A 108.4 . . ? C5 C6 H6B 108.4 . . ? N1 C6 H6B 108.4 . . ? H6A C6 H6B 107.5 . . ? C8 C7 H7A 109.8 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 109.5 . . ? C8 C7 H7C 109.6 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C7 C8 N1 113.3(14) . . ? C7 C8 H8A 108.9 . . ? N1 C8 H8A 108.9 . . ? C7 C8 H8B 108.9 . . ? N1 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? 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 S1 Ag1 Mo1 O1 -79.11(12) 3_565 . . . ? S1 Ag1 Mo1 O1 80.38(12) 2_665 . . . ? I1 Ag1 Mo1 O1 -4.98(19) . . . . ? I2 Ag1 Mo1 O1 180.0 . . . . ? S1 Ag1 Mo1 S1 -159.49(17) 3_565 . . 2_665 ? I1 Ag1 Mo1 S1 -85.4(2) . . . 2_665 ? I2 Ag1 Mo1 S1 99.62(12) . . . 2_665 ? S1 Ag1 Mo1 S1 100.06(9) 3_565 . . . ? S1 Ag1 Mo1 S1 -100.45(9) 2_665 . . . ? I1 Ag1 Mo1 S1 174.18(18) . . . . ? I2 Ag1 Mo1 S1 -0.83(11) . . . . ? S1 Ag1 Mo1 S1 159.49(17) 2_665 . . 3_565 ? I1 Ag1 Mo1 S1 74.1(2) . . . 3_565 ? I2 Ag1 Mo1 S1 -100.89(12) . . . 3_565 ? S1 Ag1 Mo1 Ag1 139.13(12) 3_565 . . 3_565 ? S1 Ag1 Mo1 Ag1 -61.38(12) 2_665 . . 3_565 ? I1 Ag1 Mo1 Ag1 -146.74(19) . . . 3_565 ? I2 Ag1 Mo1 Ag1 38.242(18) . . . 3_565 ? S1 Ag1 Mo1 Ag1 62.65(12) 3_565 . . 2_665 ? S1 Ag1 Mo1 Ag1 -137.86(12) 2_665 . . 2_665 ? I1 Ag1 Mo1 Ag1 136.77(19) . . . 2_665 ? I2 Ag1 Mo1 Ag1 -38.242(18) . . . 2_665 ? S1 Ag1 I2 Ag1 -84.85(8) 3_565 . . 3_565 ? S1 Ag1 I2 Ag1 7.29(8) 2_665 . . 3_565 ? I1 Ag1 I2 Ag1 143.18(8) . . . 3_565 ? Mo1 Ag1 I2 Ag1 -38.715(18) . . . 3_565 ? S1 Ag1 I2 Ag1 -7.42(8) 3_565 . . 2_665 ? S1 Ag1 I2 Ag1 84.72(7) 2_665 . . 2_665 ? I1 Ag1 I2 Ag1 -139.39(7) . . . 2_665 ? Mo1 Ag1 I2 Ag1 38.715(18) . . . 2_665 ? O1 Mo1 S1 Ag1 135.62(6) . . . 2_665 ? S1 Mo1 S1 Ag1 -107.36(12) 2_665 . . 2_665 ? S1 Mo1 S1 Ag1 18.60(18) 3_565 . . 2_665 ? Ag1 Mo1 S1 Ag1 -43.79(11) . . . 2_665 ? Ag1 Mo1 S1 Ag1 -88.99(11) 3_565 . . 2_665 ? O1 Mo1 S1 Ag1 -135.39(5) . . . 3_565 ? S1 Mo1 S1 Ag1 -18.38(18) 2_665 . . 3_565 ? S1 Mo1 S1 Ag1 107.59(12) 3_565 . . 3_565 ? Ag1 Mo1 S1 Ag1 45.20(11) . . . 3_565 ? Ag1 Mo1 S1 Ag1 88.99(11) 2_665 . . 3_565 ? C4 N1 C2 C1 58(2) . . . . ? C8 N1 C2 C1 -59(2) . . . . ? C6 N1 C2 C1 178.6(18) . . . . ? C2 N1 C4 C3 60(2) . . . . ? C8 N1 C4 C3 -178.6(18) . . . . ? C6 N1 C4 C3 -58(2) . . . . ? C4 N1 C6 C5 -59.1(18) . . . . ? C2 N1 C6 C5 -178.8(15) . . . . ? C8 N1 C6 C5 58.0(19) . . . . ? C4 N1 C8 C7 -178.8(17) . . . . ? C2 N1 C8 C7 -60(2) . . . . ? C6 N1 C8 C7 60(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.908 _refine_diff_density_min -0.906 _refine_diff_density_rms 0.150 #===================================================================END