#------------------------------------------------------------------------------ #$Date: 2012-05-25 08:59:03 +0300 (Fri, 25 May 2012) $ #$Revision: 58100 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/93/4109334.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_4109334 loop_ _publ_author_name 'Yu-Bin Dong' 'Peng Wang' 'Jian-Ping Ma' 'Xia-Xia Zhao' 'Hai-Ying Wang' 'Bo Tang' 'Ru-Qi Huang' _publ_section_title ; Coordination-Driven Nanosized Lanthanide "Molecular Lantern" with Tunable Luminescent Properties ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 4872 _journal_page_last 4873 _journal_volume 129 _journal_year 2007 _chemical_formula_sum 'C64 H64 Cl N16 O28 Sm3' _chemical_formula_weight 1991.81 _chemical_name_systematic ; ? ; _space_group_IT_number 87 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.3309(16) _cell_length_b 11.3309(16) _cell_length_c 27.469(7) _cell_measurement_reflns_used 3495 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.649 _cell_measurement_theta_min 2.542 _cell_volume 3526.7(11) _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 298(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 7469 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 1.94 _exptl_absorpt_coefficient_mu 2.602 _exptl_absorpt_correction_T_max 0.8189 _exptl_absorpt_correction_T_min 0.6517 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.876 _exptl_crystal_description block _exptl_crystal_F_000 1974 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.632 _refine_diff_density_min -1.266 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_reflns 1602 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0291 _refine_ls_R_factor_gt 0.0260 _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^)+(0.0315P)^2^+8.7042P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.0657 _reflns_number_gt 1463 _reflns_number_total 1602 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ja070058esi20070309_125543.cif _[local]_cod_data_source_block 3 _cod_original_cell_volume 3526.7(12) _cod_database_code 4109334 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 Sm1 Sm 0.0000 1.0000 0.0000 0.01747(14) Uani 1 8 d S Sm2 Sm 1.0000 1.0000 0.197498(12) 0.01977(13) Uani 1 4 d S O1 O 0.7952(2) 0.9336(3) 0.21583(9) 0.0390(7) Uani 1 1 d . O2 O 0.8642(2) 0.8862(2) 0.14423(9) 0.0293(6) Uani 1 1 d . O3 O 1.0000 1.0000 0.2853(2) 0.089(3) Uani 1 4 d S H3W H 1.0523 1.0438 0.2953 0.106 Uiso 0.50 1 calc PR H4A H 0.1415 0.9010 0.0809 0.106 Uiso 1 1 d RD H4B H 0.2249 0.9267 0.0436 0.106 Uiso 1 1 d RD H5A H 0.5000 0.5000 0.0860 0.106 Uiso 1 4 d SRD H3A H 0.6436 0.6749 0.0000 0.106 Uiso 1 2 d SRD H3B H 0.7331 0.7663 0.0000 0.106 Uiso 1 2 d SRD H5B H 0.4416 0.4671 0.1304 0.106 Uiso 0.25 1 d PRD O4 O 0.1526(2) 0.9130(3) 0.05075(9) 0.0374(7) Uani 1 1 d D O5 O 0.5000 0.5000 0.1167(3) 0.143(4) Uiso 1 4 d SD C1 C 0.4842(3) 0.8476(3) 0.03982(12) 0.0228(7) Uani 1 1 d . C2 C 0.5177(3) 0.8366(3) 0.09118(12) 0.0249(8) Uani 1 1 d . C3 C 0.4311(3) 0.8081(4) 0.12500(14) 0.0391(10) Uani 1 1 d . H3 H 0.3553 0.7895 0.1145 0.047 Uiso 1 1 calc R C4 C 0.4569(4) 0.8072(5) 0.17428(15) 0.0487(12) Uani 1 1 d . H4 H 0.3986 0.7881 0.1968 0.058 Uiso 1 1 calc R C5 C 0.5695(4) 0.8347(4) 0.19009(14) 0.0377(10) Uani 1 1 d . H5 H 0.5867 0.8343 0.2232 0.045 Uiso 1 1 calc R C6 C 0.6565(3) 0.8625(3) 0.15691(12) 0.0245(8) Uani 1 1 d . C7 C 0.6305(3) 0.8628(3) 0.10775(12) 0.0235(7) Uani 1 1 d . H7 H 0.6895 0.8809 0.0854 0.028 Uiso 1 1 calc R C8 C 0.7783(3) 0.8963(3) 0.17361(13) 0.0257(8) Uani 1 1 d . Cl1 Cl 0.5000 0.5000 0.0000 0.0780(13) Uani 1 8 d S N1 N 0.3838(2) 0.8918(3) 0.02520(10) 0.0243(6) Uani 1 1 d . N2 N 0.5506(3) 0.8190(4) 0.0000 0.0229(9) Uani 1 2 d S N3 N 0.6554(4) 0.7533(4) 0.0000 0.0417(12) Uani 1 2 d SD 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 Sm1 0.01658(17) 0.01658(17) 0.0193(3) 0.000 0.000 0.000 Sm2 0.02205(15) 0.02205(15) 0.0152(2) 0.000 0.000 0.000 O1 0.0322(15) 0.067(2) 0.0178(14) -0.0104(13) 0.0011(12) -0.0128(14) O2 0.0270(13) 0.0393(15) 0.0216(13) -0.0067(11) 0.0032(11) -0.0038(11) O3 0.119(4) 0.119(4) 0.029(4) 0.000 0.000 0.000 O4 0.0296(14) 0.0594(18) 0.0233(14) 0.0106(13) 0.0042(11) 0.0141(13) C1 0.0186(17) 0.0279(18) 0.0218(18) 0.0014(15) 0.0032(15) -0.0044(14) C2 0.0260(19) 0.0281(19) 0.0206(19) 0.0037(14) 0.0001(14) -0.0005(15) C3 0.022(2) 0.065(3) 0.031(2) 0.008(2) -0.0007(17) -0.0085(18) C4 0.034(2) 0.088(4) 0.024(2) 0.011(2) 0.0061(18) -0.015(2) C5 0.034(2) 0.060(3) 0.0192(19) 0.0059(19) 0.0001(17) -0.006(2) C6 0.0245(18) 0.0278(19) 0.0211(18) -0.0003(15) 0.0018(15) -0.0022(14) C7 0.0223(18) 0.0299(19) 0.0182(17) 0.0030(15) 0.0019(14) -0.0018(15) C8 0.0278(19) 0.0289(19) 0.0203(19) 0.0024(15) 0.0013(16) -0.0022(15) Cl1 0.0562(14) 0.0562(14) 0.122(4) 0.000 0.000 0.000 N1 0.0192(15) 0.0364(17) 0.0174(14) -0.0005(13) -0.0006(12) -0.0008(13) N2 0.018(2) 0.031(2) 0.020(2) 0.000 0.000 0.0000(17) N3 0.022(2) 0.048(3) 0.055(3) 0.000 0.000 0.015(2) 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' Sm Sm -0.1638 3.4418 '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' 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 O4 Sm1 O4 180.00(9) 3_665 11_465 O4 Sm1 O4 109.21(6) 3_665 9_575 O4 Sm1 O4 70.79(6) 11_465 9_575 O4 Sm1 O4 70.79(6) 3_665 . O4 Sm1 O4 109.21(6) 11_465 . O4 Sm1 O4 180.00(9) 9_575 . O4 Sm1 O4 109.21(6) 3_665 10 O4 Sm1 O4 70.79(6) 11_465 10 O4 Sm1 O4 109.99(12) 9_575 10 O4 Sm1 O4 70.01(12) . 10 O4 Sm1 O4 70.01(12) 3_665 12_665 O4 Sm1 O4 109.99(12) 11_465 12_665 O4 Sm1 O4 70.79(6) 9_575 12_665 O4 Sm1 O4 109.21(6) . 12_665 O4 Sm1 O4 70.79(6) 10 12_665 O4 Sm1 O4 70.79(6) 3_665 2_575 O4 Sm1 O4 109.21(6) 11_465 2_575 O4 Sm1 O4 70.01(12) 9_575 2_575 O4 Sm1 O4 109.99(12) . 2_575 O4 Sm1 O4 180.0 10 2_575 O4 Sm1 O4 109.21(6) 12_665 2_575 O4 Sm1 O4 109.99(12) 3_665 4_465 O4 Sm1 O4 70.01(12) 11_465 4_465 O4 Sm1 O4 109.21(6) 9_575 4_465 O4 Sm1 O4 70.79(6) . 4_465 O4 Sm1 O4 109.21(6) 10 4_465 O4 Sm1 O4 180.00(9) 12_665 4_465 O4 Sm1 O4 70.79(6) 2_575 4_465 O3 Sm2 O2 126.09(6) . . O3 Sm2 O2 126.09(6) . 2_775 O2 Sm2 O2 107.81(11) . 2_775 O3 Sm2 O2 126.09(6) . 4_575 O2 Sm2 O2 69.69(6) . 4_575 O2 Sm2 O2 69.69(6) 2_775 4_575 O3 Sm2 O2 126.09(6) . 3_755 O2 Sm2 O2 69.69(6) . 3_755 O2 Sm2 O2 69.69(6) 2_775 3_755 O2 Sm2 O2 107.81(11) 4_575 3_755 O3 Sm2 O1 78.34(6) . 2_775 O2 Sm2 O1 148.53(9) . 2_775 O2 Sm2 O1 52.07(8) 2_775 2_775 O2 Sm2 O1 114.54(9) 4_575 2_775 O2 Sm2 O1 79.79(9) 3_755 2_775 O3 Sm2 O1 78.34(6) . 4_575 O2 Sm2 O1 114.54(9) . 4_575 O2 Sm2 O1 79.79(9) 2_775 4_575 O2 Sm2 O1 52.07(8) 4_575 4_575 O2 Sm2 O1 148.53(9) 3_755 4_575 O1 Sm2 O1 87.66(2) 2_775 4_575 O3 Sm2 O1 78.34(6) . . O2 Sm2 O1 52.07(8) . . O2 Sm2 O1 148.53(9) 2_775 . O2 Sm2 O1 79.79(9) 4_575 . O2 Sm2 O1 114.54(9) 3_755 . O1 Sm2 O1 156.68(12) 2_775 . O1 Sm2 O1 87.66(2) 4_575 . O3 Sm2 O1 78.34(6) . 3_755 O2 Sm2 O1 79.79(9) . 3_755 O2 Sm2 O1 114.54(9) 2_775 3_755 O2 Sm2 O1 148.53(9) 4_575 3_755 O2 Sm2 O1 52.07(8) 3_755 3_755 O1 Sm2 O1 87.66(2) 2_775 3_755 O1 Sm2 O1 156.68(12) 4_575 3_755 O1 Sm2 O1 87.66(2) . 3_755 O3 Sm2 C8 103.31(7) . . O2 Sm2 C8 26.42(9) . . O2 Sm2 C8 128.63(9) 2_775 . O2 Sm2 C8 70.26(9) 4_575 . O2 Sm2 C8 93.81(9) 3_755 . O1 Sm2 C8 172.89(10) 2_775 . O1 Sm2 C8 99.45(10) 4_575 . O1 Sm2 C8 25.94(9) . . O1 Sm2 C8 85.92(10) 3_755 . O3 Sm2 C8 103.31(7) . 2_775 O2 Sm2 C8 128.63(9) . 2_775 O2 Sm2 C8 26.42(9) 2_775 2_775 O2 Sm2 C8 93.81(9) 4_575 2_775 O2 Sm2 C8 70.26(9) 3_755 2_775 O1 Sm2 C8 25.94(9) 2_775 2_775 O1 Sm2 C8 85.92(10) 4_575 2_775 O1 Sm2 C8 172.89(10) . 2_775 O1 Sm2 C8 99.45(10) 3_755 2_775 C8 Sm2 C8 153.38(14) . 2_775 O3 Sm2 C8 103.31(7) . 3_755 O2 Sm2 C8 70.26(9) . 3_755 O2 Sm2 C8 93.81(9) 2_775 3_755 O2 Sm2 C8 128.63(9) 4_575 3_755 O2 Sm2 C8 26.42(9) 3_755 3_755 O1 Sm2 C8 85.92(10) 2_775 3_755 O1 Sm2 C8 172.89(10) 4_575 3_755 O1 Sm2 C8 99.45(10) . 3_755 O1 Sm2 C8 25.94(9) 3_755 3_755 C8 Sm2 C8 86.96(3) . 3_755 C8 Sm2 C8 86.96(3) 2_775 3_755 C8 O1 Sm2 93.3(2) . . C8 O2 Sm2 93.1(2) . . Sm2 O3 H3W 109.5 . . Sm1 O4 H4A 121.2 . . Sm1 O4 H4B 118.3 . . H4A O4 H4B 113.4 . . H5A O5 H5B 116.5 . . N1 C1 N2 108.9(3) . . N1 C1 C2 123.6(3) . . N2 C1 C2 127.4(3) . . C3 C2 C7 118.7(3) . . C3 C2 C1 118.7(3) . . C7 C2 C1 122.3(3) . . C4 C3 C2 120.4(4) . . C4 C3 H3 119.8 . . C2 C3 H3 119.8 . . C5 C4 C3 120.0(4) . . C5 C4 H4 120.0 . . C3 C4 H4 120.0 . . C6 C5 C4 120.2(4) . . C6 C5 H5 119.9 . . C4 C5 H5 119.9 . . C5 C6 C7 119.7(3) . . C5 C6 C8 120.8(3) . . C7 C6 C8 119.5(3) . . C6 C7 C2 121.0(3) . . C6 C7 H7 119.5 . . C2 C7 H7 119.5 . . O1 C8 O2 120.2(3) . . O1 C8 C6 120.7(3) . . O2 C8 C6 119.1(3) . . O1 C8 Sm2 60.77(19) . . O2 C8 Sm2 60.50(18) . . C6 C8 Sm2 169.8(2) . . C1 N1 N1 107.90(19) . 10 C1 N1 N1 107.90(19) . 10 N1 N1 N1 0.0 10 10 C1 N2 C1 106.4(4) 10 . C1 N2 N3 126.3(2) 10 . C1 N2 N3 126.3(2) . . N2 N3 H3A 113.5 . . N2 N3 H3B 138.4 . . H3A N3 H3B 108.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sm1 O4 2.430(2) 3_665 Sm1 O4 2.430(2) 11_465 Sm1 O4 2.430(2) 9_575 Sm1 O4 2.430(2) . Sm1 O4 2.430(2) 10 Sm1 O4 2.430(2) 12_665 Sm1 O4 2.430(2) 2_575 Sm1 O4 2.430(2) 4_465 Sm2 O3 2.413(6) . Sm2 O2 2.484(2) . Sm2 O2 2.484(2) 2_775 Sm2 O2 2.484(2) 4_575 Sm2 O2 2.484(2) 3_755 Sm2 O1 2.491(3) 2_775 Sm2 O1 2.491(3) 4_575 Sm2 O1 2.491(3) . Sm2 O1 2.491(3) 3_755 Sm2 C8 2.850(4) . Sm2 C8 2.850(4) 2_775 Sm2 C8 2.850(4) 3_755 O1 C8 1.249(4) . O2 C8 1.270(4) . O3 H3W 0.8200 . O4 H4A 0.8480 . O4 H4B 0.8564 . O5 H5A 0.8423 . O5 H5B 0.8485 . C1 N1 1.306(4) . C1 N2 1.366(4) . C1 C2 1.466(5) . C2 C3 1.389(5) . C2 C7 1.390(5) . C3 C4 1.385(6) . C3 H3 0.9300 . C4 C5 1.383(6) . C4 H4 0.9300 . C5 C6 1.378(5) . C5 H5 0.9300 . C6 C7 1.382(5) . C6 C8 1.504(5) . C7 H7 0.9300 . N1 N1 1.384(5) 10 N1 N1 1.384(5) 10 N2 C1 1.366(4) 10 N2 N3 1.402(6) . N3 H3A 0.8984 . N3 H3B 0.8932 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4 H4A O2 0.85 1.82 2.663(3) 175.7 3_655 O4 H4B N1 0.86 1.91 2.723(4) 157.5 . O4 H4B N1 0.86 2.64 3.358(4) 142.2 10 O5 H5A Cl1 0.84 2.36 3.205(9) 180.0 . N3 H3A Cl1 0.90 2.56 3.367(5) 149.2 . N3 H3B N1 0.89 2.57 3.174(5) 125.5 4_565 N3 H3B O4 0.89 2.63 3.406(5) 145.1 4_565 N3 H3B N1 0.89 2.57 3.174(5) 125.5 11_565 N3 H3B O4 0.89 2.63 3.406(5) 145.1 11_565 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 O3 Sm2 O1 C8 -164.1(2) . . O2 Sm2 O1 C8 -6.6(2) . . O2 Sm2 O1 C8 51.3(3) 2_775 . O2 Sm2 O1 C8 65.5(2) 4_575 . O2 Sm2 O1 C8 -39.5(2) 3_755 . O1 Sm2 O1 C8 -164.1(2) 2_775 . O1 Sm2 O1 C8 117.4(2) 4_575 . O1 Sm2 O1 C8 -85.5(2) 3_755 . C8 Sm2 O1 C8 91.8(8) 2_775 . C8 Sm2 O1 C8 -62.3(2) 3_755 . O3 Sm2 O2 C8 34.2(2) . . O2 Sm2 O2 C8 -145.8(2) 2_775 . O2 Sm2 O2 C8 -86.3(2) 4_575 . O2 Sm2 O2 C8 154.7(2) 3_755 . O1 Sm2 O2 C8 169.6(2) 2_775 . O1 Sm2 O2 C8 -59.1(2) 4_575 . O1 Sm2 O2 C8 6.5(2) . . O1 Sm2 O2 C8 101.5(2) 3_755 . C8 Sm2 O2 C8 -164.46(13) 2_775 . C8 Sm2 O2 C8 126.6(2) 3_755 . N1 C1 C2 C3 36.5(5) . . N2 C1 C2 C3 -145.9(4) . . N1 C1 C2 C7 -138.1(4) . . N2 C1 C2 C7 39.4(6) . . C7 C2 C3 C4 0.7(6) . . C1 C2 C3 C4 -174.2(4) . . C2 C3 C4 C5 -0.1(7) . . C3 C4 C5 C6 -0.3(7) . . C4 C5 C6 C7 0.0(6) . . C4 C5 C6 C8 178.0(4) . . C5 C6 C7 C2 0.6(6) . . C8 C6 C7 C2 -177.4(3) . . C3 C2 C7 C6 -0.9(6) . . C1 C2 C7 C6 173.8(3) . . Sm2 O1 C8 O2 11.9(4) . . Sm2 O1 C8 C6 -168.3(3) . . Sm2 O2 C8 O1 -11.9(4) . . Sm2 O2 C8 C6 168.3(3) . . C5 C6 C8 O1 -21.3(6) . . C7 C6 C8 O1 156.8(4) . . C5 C6 C8 O2 158.5(4) . . C7 C6 C8 O2 -23.5(5) . . C5 C6 C8 Sm2 -116.4(13) . . C7 C6 C8 Sm2 61.6(15) . . O3 Sm2 C8 O1 16.0(2) . . O2 Sm2 C8 O1 168.2(4) . . O2 Sm2 C8 O1 -148.5(2) 2_775 . O2 Sm2 C8 O1 -107.9(2) 4_575 . O2 Sm2 C8 O1 144.5(2) 3_755 . O1 Sm2 C8 O1 118.7(7) 2_775 . O1 Sm2 C8 O1 -64.1(2) 4_575 . O1 Sm2 C8 O1 93.0(2) 3_755 . C8 Sm2 C8 O1 -164.0(2) 2_775 . C8 Sm2 C8 O1 119.0(2) 3_755 . O3 Sm2 C8 O2 -152.17(19) . . O2 Sm2 C8 O2 43.3(3) 2_775 . O2 Sm2 C8 O2 83.9(2) 4_575 . O2 Sm2 C8 O2 -23.7(2) 3_755 . O1 Sm2 C8 O2 -49.5(8) 2_775 . O1 Sm2 C8 O2 127.7(2) 4_575 . O1 Sm2 C8 O2 -168.2(4) . . O1 Sm2 C8 O2 -75.2(2) 3_755 . C8 Sm2 C8 O2 27.83(19) 2_775 . C8 Sm2 C8 O2 -49.2(2) 3_755 . O3 Sm2 C8 C6 117.0(14) . . O2 Sm2 C8 C6 -90.8(14) . . O2 Sm2 C8 C6 -47.6(14) 2_775 . O2 Sm2 C8 C6 -6.9(14) 4_575 . O2 Sm2 C8 C6 -114.5(14) 3_755 . O1 Sm2 C8 C6 -140.3(12) 2_775 . O1 Sm2 C8 C6 36.9(14) 4_575 . O1 Sm2 C8 C6 101.0(14) . . O1 Sm2 C8 C6 -166.0(14) 3_755 . C8 Sm2 C8 C6 -63.0(14) 2_775 . C8 Sm2 C8 C6 -140.0(13) 3_755 . N2 C1 N1 N1 0.3(3) . 10 C2 C1 N1 N1 178.2(3) . 10 N2 C1 N1 N1 0.3(3) . 10 C2 C1 N1 N1 178.2(3) . 10 N1 C1 N2 C1 -0.4(5) . 10 C2 C1 N2 C1 -178.3(2) . 10 N1 C1 N2 N3 -169.5(4) . . C2 C1 N2 N3 12.6(7) . .