# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'ian Zhou' _publ_contact_author_email jianzhou888888@yahoo.com.cn _publ_author_name 'ian Zhou' data_1 _database_code_depnum_ccdc_archive 'CCDC 870185' #TrackingRef '- 1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H92 N20 S18 Sb8 Sm4 ' _chemical_formula_sum 'C32 H92 N20 S18 Sb8 Sm4' _chemical_formula_weight 2910.04 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' Sb Sb -0.5866 1.5461 '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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6338(19) _cell_length_b 14.685(3) _cell_length_c 16.265(3) _cell_angle_alpha 116.67(3) _cell_angle_beta 96.56(3) _cell_angle_gamma 98.88(3) _cell_volume 1987.2(10) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 8778 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 28.46 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1368 _exptl_absorpt_coefficient_mu 6.087 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3613 _exptl_absorpt_correction_T_max 0.5050 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12630 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_sigmaI/netI 0.0655 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 26.50 _reflns_number_total 8033 _reflns_number_gt 7226 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_cell_refinement 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_data_reduction 'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _refine_special_details ; The highest residual peak is located 2.207 \%A from Sm1. SIMU restraint prevents the thermal ellipsoids of all adjacent C and N atoms to adopt different orientations. 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^)+(0.0980P)^2^+4.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8033 _refine_ls_number_parameters 487 _refine_ls_number_restraints 623 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1474 _refine_ls_wR_factor_gt 0.1427 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.005 _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 Sm1 Sm 0.53941(3) 0.89064(2) 0.26728(2) 0.02483(11) Uani 1 1 d . . . Sm2 Sm 0.71846(3) 0.63238(3) 0.72836(2) 0.02565(11) Uani 1 1 d . . . Sb1 Sb 0.72294(5) 0.66565(4) 0.19540(3) 0.03265(14) Uani 1 1 d . . . Sb2 Sb 0.87016(5) 0.87540(4) 0.44557(3) 0.02971(13) Uani 1 1 d . . . Sb3 Sb 0.91557(5) 0.69659(4) 0.56552(3) 0.03017(13) Uani 1 1 d . . . Sb4 Sb 0.93415(6) 0.94148(4) 0.87254(4) 0.04240(16) Uani 1 1 d . . . S1 S 0.81305(18) 0.84255(15) 0.23470(14) 0.0353(4) Uani 1 1 d . . . S2 S 0.7805(2) 0.68384(15) 0.35498(14) 0.0391(4) Uani 1 1 d . . . S3 S 0.4742(2) 0.66600(15) 0.18107(16) 0.0403(4) Uani 1 1 d . . . S4 S 0.6579(2) 0.93986(18) 0.45187(14) 0.0440(5) Uani 1 1 d . . . S5 S 0.8907(2) 0.87361(16) 0.60007(14) 0.0418(4) Uani 1 1 d . A . S6 S 0.99394(18) 0.73814(15) 0.72766(12) 0.0327(4) Uani 1 1 d . A . S7 S 0.6795(2) 0.59954(18) 0.54305(14) 0.0459(5) Uani 1 1 d . A . S8 S 0.6990(2) 0.84217(15) 0.84460(15) 0.0427(5) Uani 1 1 d . A . S9 S 1.0764(2) 0.89520(15) 0.97323(16) 0.0466(5) Uani 1 1 d . . . N1 N 0.4457(7) 1.0578(5) 0.3544(5) 0.0386(14) Uani 1 1 d . . . H1A H 0.3540 1.0451 0.3257 0.046 Uiso 1 1 calc R . . H1B H 0.4449 1.0684 0.4133 0.046 Uiso 1 1 calc R . . N2 N 0.6967(6) 1.0609(5) 0.2804(5) 0.0345(13) Uani 1 1 d . . . H2A H 0.7902 1.0573 0.2902 0.041 Uiso 1 1 calc R . . N3 N 0.5541(7) 0.8783(5) 0.1039(4) 0.0365(14) Uani 1 1 d . . . H3A H 0.5841 0.8186 0.0718 0.044 Uiso 1 1 calc R . . N4 N 0.2876(6) 0.8421(5) 0.1586(5) 0.0421(16) Uani 1 1 d . . . H4A H 0.2612 0.9030 0.1708 0.050 Uiso 1 1 calc R . . N5 N 0.3222(7) 0.8480(5) 0.3342(5) 0.0424(16) Uani 1 1 d . . . H5A H 0.3278 0.7903 0.3397 0.051 Uiso 1 1 calc R . . H5B H 0.3327 0.9009 0.3927 0.051 Uiso 1 1 calc R . . C1 C 0.5245(9) 1.1559(6) 0.3608(6) 0.0407(18) Uani 1 1 d . . . H1C H 0.5158 1.2151 0.4179 0.049 Uiso 1 1 calc R . . H1D H 0.4836 1.1636 0.3076 0.049 Uiso 1 1 calc R . . C2 C 0.6803(8) 1.1544(6) 0.3614(6) 0.0413(18) Uani 1 1 d . . . H2B H 0.7297 1.2164 0.3601 0.050 Uiso 1 1 calc R . . H2C H 0.7240 1.1560 0.4189 0.050 Uiso 1 1 calc R . . C3 C 0.6654(9) 1.0651(7) 0.1916(6) 0.0450(19) Uani 1 1 d . . . H3B H 0.7377 1.1199 0.1929 0.054 Uiso 1 1 calc R . . H3C H 0.5727 1.0820 0.1848 0.054 Uiso 1 1 calc R . . C4 C 0.6640(9) 0.9621(7) 0.1092(6) 0.0437(18) Uani 1 1 d . . . H4B H 0.6454 0.9670 0.0516 0.052 Uiso 1 1 calc R . . H4C H 0.7573 0.9459 0.1152 0.052 Uiso 1 1 calc R . . C5 C 0.4143(10) 0.8635(7) 0.0465(6) 0.047(2) Uani 1 1 d . . . H5C H 0.4201 0.8340 -0.0193 0.057 Uiso 1 1 calc R . . H5D H 0.3890 0.9305 0.0656 0.057 Uiso 1 1 calc R . . C6 C 0.3026(9) 0.7917(7) 0.0594(6) 0.0452(19) Uani 1 1 d . . . H6C H 0.2117 0.7771 0.0182 0.054 Uiso 1 1 calc R . . H6D H 0.3302 0.7259 0.0435 0.054 Uiso 1 1 calc R . . C7 C 0.1755(8) 0.7780(7) 0.1784(8) 0.056(3) Uani 1 1 d . . . H7A H 0.1931 0.7086 0.1581 0.067 Uiso 1 1 calc R . . H7B H 0.0820 0.7707 0.1439 0.067 Uiso 1 1 calc R . . C8 C 0.1777(9) 0.8305(7) 0.2836(7) 0.051(2) Uani 1 1 d . . . H8A H 0.1502 0.8968 0.3028 0.061 Uiso 1 1 calc R . . H8B H 0.1099 0.7862 0.2977 0.061 Uiso 1 1 calc R . . N6 N 0.453(4) 0.628(3) 0.692(2) 0.043(7) Uani 0.50 1 d PDU A 1 H6A H 0.4459 0.6922 0.7030 0.051 Uiso 0.50 1 calc PR A 1 H6B H 0.4202 0.5845 0.6301 0.051 Uiso 0.50 1 calc PR A 1 N7 N 0.564(2) 0.6311(16) 0.8518(12) 0.058(5) Uani 0.50 1 d PDU A 1 H7C H 0.5423 0.5602 0.8268 0.069 Uiso 0.50 1 calc PR A 1 N8 N 0.868(3) 0.647(2) 0.874(2) 0.038(4) Uani 0.50 1 d PDU A 1 H8C H 0.8943 0.7174 0.9127 0.045 Uiso 0.50 1 calc PR A 1 N9 N 0.882(3) 0.5063(13) 0.7093(14) 0.040(5) Uani 0.50 1 d PDU A 1 H9E H 0.9284 0.5117 0.6655 0.048 Uiso 0.50 1 calc PR A 1 N10 N 0.589(4) 0.433(3) 0.643(3) 0.040(5) Uani 0.50 1 d PDU A 1 H10A H 0.5561 0.4143 0.6840 0.048 Uiso 0.50 1 calc PR A 1 H10B H 0.5134 0.4199 0.5976 0.048 Uiso 0.50 1 calc PR A 1 C9 C 0.357(3) 0.5947(14) 0.7423(15) 0.042(5) Uani 0.50 1 d PDU A 1 H9A H 0.2719 0.6223 0.7427 0.050 Uiso 0.50 1 calc PR A 1 H9B H 0.3282 0.5189 0.7124 0.050 Uiso 0.50 1 calc PR A 1 C10 C 0.438(2) 0.6363(19) 0.8370(15) 0.049(5) Uani 0.50 1 d PDU A 1 H10C H 0.4358 0.7097 0.8703 0.059 Uiso 0.50 1 calc PR A 1 H10D H 0.3854 0.6017 0.8666 0.059 Uiso 0.50 1 calc PR A 1 C11 C 0.6646(18) 0.6489(18) 0.9352(13) 0.048(4) Uani 0.50 1 d PDU A 1 H11A H 0.6962 0.7242 0.9745 0.057 Uiso 0.50 1 calc PR A 1 H11B H 0.6094 0.6227 0.9695 0.057 Uiso 0.50 1 calc PR A 1 C12 C 0.7919(17) 0.6079(15) 0.9294(13) 0.047(3) Uani 0.50 1 d PDU A 1 H12A H 0.7672 0.5319 0.8981 0.056 Uiso 0.50 1 calc PR A 1 H12B H 0.8503 0.6336 0.9915 0.056 Uiso 0.50 1 calc PR A 1 C13 C 1.005(2) 0.6160(17) 0.8681(15) 0.066(5) Uani 0.50 1 d PDU A 1 H13A H 1.0779 0.6739 0.8750 0.079 Uiso 0.50 1 calc PR A 1 H13B H 1.0323 0.6025 0.9202 0.079 Uiso 0.50 1 calc PR A 1 C14 C 1.002(2) 0.5261(16) 0.7829(13) 0.057(4) Uani 0.50 1 d PDU A 1 H14A H 0.9949 0.4658 0.7936 0.068 Uiso 0.50 1 calc PR A 1 H14B H 1.0915 0.5358 0.7624 0.068 Uiso 0.50 1 calc PR A 1 C15 C 0.8240(19) 0.3928(13) 0.6649(16) 0.058(4) Uani 0.50 1 d PDU A 1 H15A H 0.8914 0.3553 0.6316 0.069 Uiso 0.50 1 calc PR A 1 H15B H 0.8046 0.3714 0.7117 0.069 Uiso 0.50 1 calc PR A 1 C16 C 0.693(2) 0.372(2) 0.6005(17) 0.058(6) Uani 0.50 1 d PDU A 1 H16A H 0.6478 0.2982 0.5718 0.070 Uiso 0.50 1 calc PR A 1 H16B H 0.7175 0.3868 0.5507 0.070 Uiso 0.50 1 calc PR A 1 N6' N 0.446(3) 0.623(3) 0.6739(18) 0.027(4) Uani 0.50 1 d PDU A 2 H6E H 0.4408 0.6759 0.6604 0.032 Uiso 0.50 1 calc PR A 2 H6F H 0.4089 0.5627 0.6205 0.032 Uiso 0.50 1 calc PR A 2 N7' N 0.561(2) 0.5887(11) 0.8319(10) 0.034(3) Uani 0.50 1 d PDU A 2 H7'A H 0.5451 0.5178 0.8054 0.040 Uiso 0.50 1 calc PR A 2 N8' N 0.865(3) 0.649(3) 0.889(2) 0.045(6) Uani 0.50 1 d PDU A 2 H8'A H 0.9334 0.7095 0.9111 0.054 Uiso 0.50 1 calc PR A 2 N9' N 0.887(3) 0.4900(13) 0.6857(11) 0.032(4) Uani 0.50 1 d PDU A 2 H9'A H 0.9633 0.5121 0.6655 0.038 Uiso 0.50 1 calc PR A 2 N10' N 0.577(5) 0.438(3) 0.630(3) 0.042(6) Uani 0.50 1 d PDU A 2 H10E H 0.5040 0.4285 0.6574 0.050 Uiso 0.50 1 calc PR A 2 H10F H 0.5386 0.4277 0.5727 0.050 Uiso 0.50 1 calc PR A 2 C9' C 0.355(3) 0.630(2) 0.7419(18) 0.061(6) Uani 0.50 1 d PDU A 2 H9C H 0.3388 0.7000 0.7715 0.073 Uiso 0.50 1 calc PR A 2 H9D H 0.2622 0.5820 0.7074 0.073 Uiso 0.50 1 calc PR A 2 C10' C 0.408(3) 0.606(2) 0.8151(19) 0.059(6) Uani 0.50 1 d PDU A 2 H10G H 0.3411 0.5438 0.8052 0.070 Uiso 0.50 1 calc PR A 2 H10H H 0.3983 0.6628 0.8739 0.070 Uiso 0.50 1 calc PR A 2 C11' C 0.6258(17) 0.6234(16) 0.9298(11) 0.040(4) Uani 0.50 1 d PDU A 2 H11C H 0.5706 0.6681 0.9699 0.048 Uiso 0.50 1 calc PR A 2 H11D H 0.6184 0.5625 0.9395 0.048 Uiso 0.50 1 calc PR A 2 C12' C 0.7738(17) 0.6794(17) 0.9594(13) 0.058(4) Uani 0.50 1 d PDU A 2 H12C H 0.8168 0.6718 1.0122 0.069 Uiso 0.50 1 calc PR A 2 H12D H 0.7762 0.7531 0.9823 0.069 Uiso 0.50 1 calc PR A 2 C13' C 0.952(2) 0.5702(14) 0.8643(13) 0.070(5) Uani 0.50 1 d PDU A 2 H13C H 1.0512 0.6091 0.8851 0.084 Uiso 0.50 1 calc PR A 2 H13D H 0.9374 0.5377 0.9040 0.084 Uiso 0.50 1 calc PR A 2 C14' C 0.941(2) 0.4855(15) 0.7714(11) 0.054(4) Uani 0.50 1 d PDU A 2 H14C H 0.8815 0.4238 0.7678 0.065 Uiso 0.50 1 calc PR A 2 H14D H 1.0367 0.4725 0.7678 0.065 Uiso 0.50 1 calc PR A 2 C15' C 0.8010(18) 0.3894(12) 0.6089(12) 0.047(4) Uani 0.50 1 d PDU A 2 H15C H 0.7953 0.3934 0.5507 0.056 Uiso 0.50 1 calc PR A 2 H15D H 0.8517 0.3353 0.6032 0.056 Uiso 0.50 1 calc PR A 2 C16' C 0.6571(19) 0.3570(19) 0.6179(19) 0.051(6) Uani 0.50 1 d PDU A 2 H16C H 0.6607 0.3443 0.6716 0.062 Uiso 0.50 1 calc PR A 2 H16D H 0.6081 0.2921 0.5621 0.062 Uiso 0.50 1 calc PR A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.02307(18) 0.02551(18) 0.0310(2) 0.01560(15) 0.00854(14) 0.01015(14) Sm2 0.02555(18) 0.02595(19) 0.02594(19) 0.01267(15) 0.00532(14) 0.00621(14) Sb1 0.0388(3) 0.0338(3) 0.0316(3) 0.0159(2) 0.0124(2) 0.0205(2) Sb2 0.0271(2) 0.0292(2) 0.0353(3) 0.0164(2) 0.00786(19) 0.00896(18) Sb3 0.0306(2) 0.0328(2) 0.0301(2) 0.0167(2) 0.00873(19) 0.00796(19) Sb4 0.0346(3) 0.0363(3) 0.0562(3) 0.0259(3) -0.0018(2) 0.0037(2) S1 0.0282(8) 0.0421(10) 0.0511(11) 0.0303(9) 0.0183(8) 0.0168(7) S2 0.0556(11) 0.0293(8) 0.0348(9) 0.0188(8) 0.0027(8) 0.0096(8) S3 0.0342(9) 0.0292(8) 0.0561(12) 0.0198(9) 0.0050(8) 0.0082(7) S4 0.0504(11) 0.0581(12) 0.0349(10) 0.0225(9) 0.0169(9) 0.0362(10) S5 0.0573(12) 0.0379(10) 0.0325(9) 0.0178(8) 0.0063(8) 0.0157(9) S6 0.0272(8) 0.0390(9) 0.0327(9) 0.0199(8) 0.0020(7) 0.0043(7) S7 0.0417(10) 0.0547(12) 0.0293(9) 0.0208(9) -0.0054(8) -0.0152(9) S8 0.0295(9) 0.0336(9) 0.0448(11) 0.0037(8) -0.0017(8) 0.0073(7) S9 0.0421(10) 0.0292(9) 0.0542(12) 0.0128(9) -0.0143(9) 0.0099(8) N1 0.044(3) 0.035(3) 0.043(4) 0.019(3) 0.019(3) 0.018(3) N2 0.029(3) 0.033(3) 0.043(4) 0.019(3) 0.008(3) 0.008(2) N3 0.043(3) 0.035(3) 0.036(3) 0.018(3) 0.011(3) 0.016(3) N4 0.028(3) 0.037(3) 0.058(4) 0.023(3) -0.004(3) 0.009(3) N5 0.036(3) 0.039(3) 0.064(5) 0.029(3) 0.027(3) 0.015(3) C1 0.051(4) 0.027(3) 0.044(4) 0.016(3) 0.012(4) 0.009(3) C2 0.039(4) 0.034(4) 0.043(4) 0.013(3) 0.005(3) 0.006(3) C3 0.047(4) 0.041(4) 0.053(5) 0.029(4) 0.011(4) 0.005(4) C4 0.050(4) 0.052(5) 0.044(4) 0.033(4) 0.017(4) 0.013(4) C5 0.067(6) 0.037(4) 0.031(4) 0.016(3) -0.007(4) 0.010(4) C6 0.052(5) 0.038(4) 0.041(4) 0.019(4) -0.009(4) 0.010(4) C7 0.020(3) 0.049(5) 0.085(7) 0.025(5) 0.001(4) 0.003(3) C8 0.032(4) 0.048(5) 0.075(6) 0.029(5) 0.017(4) 0.014(4) N6 0.043(9) 0.032(8) 0.041(11) 0.008(9) 0.009(9) 0.004(8) N7 0.049(7) 0.060(9) 0.036(8) 0.009(7) 0.005(6) -0.013(8) N8 0.051(8) 0.041(8) 0.027(8) 0.027(7) -0.003(6) -0.004(7) N9 0.047(8) 0.036(7) 0.041(9) 0.015(6) 0.025(8) 0.016(7) N10 0.036(8) 0.035(7) 0.048(10) 0.021(7) 0.006(8) 0.004(6) C9 0.034(7) 0.033(8) 0.073(9) 0.035(7) 0.020(7) 0.008(7) C10 0.032(8) 0.055(9) 0.059(9) 0.022(7) 0.028(7) 0.011(8) C11 0.056(7) 0.056(7) 0.041(6) 0.032(5) 0.024(5) 0.001(6) C12 0.057(7) 0.046(7) 0.050(7) 0.037(6) 0.003(6) 0.007(6) C13 0.050(8) 0.066(9) 0.076(9) 0.039(8) -0.011(8) 0.000(8) C14 0.047(8) 0.058(8) 0.075(8) 0.040(7) 0.010(7) 0.014(7) C15 0.052(8) 0.043(7) 0.070(9) 0.021(7) 0.006(8) 0.013(7) C16 0.066(11) 0.039(9) 0.051(10) 0.013(8) -0.002(9) -0.002(9) N6' 0.021(6) 0.032(8) 0.029(8) 0.018(7) -0.005(6) 0.008(6) N7' 0.043(6) 0.021(6) 0.025(6) 0.001(5) 0.008(5) 0.004(6) N8' 0.049(8) 0.047(8) 0.028(10) 0.014(7) -0.003(7) 0.003(7) N9' 0.038(6) 0.040(7) 0.033(8) 0.019(6) 0.029(6) 0.029(6) N10' 0.045(9) 0.040(8) 0.038(8) 0.022(6) -0.001(7) 0.003(6) C9' 0.043(9) 0.078(14) 0.079(11) 0.049(11) 0.014(8) 0.024(12) C10' 0.042(10) 0.065(11) 0.069(10) 0.031(9) 0.029(8) 0.001(8) C11' 0.040(6) 0.046(7) 0.039(6) 0.025(5) 0.022(5) -0.001(5) C12' 0.055(8) 0.062(8) 0.054(8) 0.028(7) 0.015(7) 0.001(8) C13' 0.070(8) 0.032(7) 0.076(8) 0.012(7) -0.046(7) 0.014(7) C14' 0.037(7) 0.052(8) 0.071(8) 0.031(7) -0.003(7) 0.011(7) C15' 0.056(8) 0.045(7) 0.044(8) 0.019(6) 0.011(7) 0.029(7) C16' 0.057(10) 0.026(8) 0.058(10) 0.010(7) 0.005(8) 0.012(8) _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 Sm1 N5 2.585(6) . ? Sm1 N1 2.589(6) . ? Sm1 N3 2.604(6) . ? Sm1 N2 2.621(6) . ? Sm1 N4 2.621(6) . ? Sm1 S4 2.802(2) . ? Sm1 S3 2.872(2) . ? Sm1 S1 2.8787(19) . ? Sm2 N8 2.53(3) . ? Sm2 N6 2.54(4) . ? Sm2 N9 2.55(2) . ? Sm2 N10 2.63(4) . ? Sm2 N7' 2.609(19) . ? Sm2 N10' 2.60(5) . ? Sm2 N7 2.64(2) . ? Sm2 N6' 2.64(3) . ? Sm2 N9' 2.74(2) . ? Sm2 N8' 2.72(3) . ? Sm2 S7 2.800(2) . ? Sm2 S8 2.852(2) . ? Sb1 S1 2.366(2) . ? Sb1 S3 2.382(2) . ? Sb1 S2 2.474(2) . ? Sb2 S4 2.376(2) . ? Sb2 S2 2.463(2) . ? Sb2 S5 2.510(2) . ? Sb3 S7 2.383(2) . ? Sb3 S6 2.4199(19) . ? Sb3 S5 2.458(2) . ? Sb4 S8 2.370(2) . ? Sb4 S9 2.408(2) . ? Sb4 S9 2.606(3) 2_777 ? S9 Sb4 2.606(3) 2_777 ? N1 C1 1.474(10) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? N2 C2 1.462(10) . ? N2 C3 1.473(11) . ? N2 H2A 0.9100 . ? N3 C4 1.457(10) . ? N3 C5 1.474(10) . ? N3 H3A 0.9100 . ? N4 C7 1.481(11) . ? N4 C6 1.479(11) . ? N4 H4A 0.9100 . ? N5 C8 1.456(11) . ? N5 H5A 0.9000 . ? N5 H5B 0.9000 . ? C1 C2 1.503(11) . ? C1 H1C 0.9700 . ? C1 H1D 0.9700 . ? C2 H2B 0.9700 . ? C2 H2C 0.9700 . ? C3 C4 1.501(12) . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C4 H4B 0.9700 . ? C4 H4C 0.9700 . ? C5 C6 1.488(13) . ? C5 H5C 0.9700 . ? C5 H5D 0.9700 . ? C6 H6C 0.9700 . ? C6 H6D 0.9700 . ? C7 C8 1.524(14) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? N6 C9 1.466(9) . ? N6 H6A 0.9000 . ? N6 H6B 0.9000 . ? N7 C10 1.23(3) . ? N7 C11 1.468(9) . ? N7 H7C 0.9100 . ? N8 C13 1.465(9) . ? N8 C12 1.470(9) . ? N8 H8C 0.9100 . ? N9 C14 1.461(9) . ? N9 C15 1.467(9) . ? N9 H9E 0.9100 . ? N10 C16 1.470(9) . ? N10 H10A 0.9000 . ? N10 H10B 0.9000 . ? C9 C10 1.444(12) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10C 0.9700 . ? C10 H10D 0.9700 . ? C11 C12 1.441(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.415(12) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.440(12) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? N6' C9' 1.466(9) . ? N6' H6E 0.9000 . ? N6' H6F 0.9000 . ? N7' C11' 1.461(9) . ? N7' C10' 1.55(3) . ? N7' H7'A 0.9100 . ? N8' C13' 1.468(9) . ? N8' C12' 1.472(9) . ? N8' H8'A 0.9100 . ? N9' C14' 1.463(9) . ? N9' C15' 1.470(9) . ? N9' H9'A 0.9100 . ? N10' C16' 1.469(9) . ? N10' H10E 0.9000 . ? N10' H10F 0.9000 . ? C9' C10' 1.441(12) . ? C9' H9C 0.9700 . ? C9' H9D 0.9700 . ? C10' H10G 0.9700 . ? C10' H10H 0.9700 . ? C11' C12' 1.438(11) . ? C11' H11C 0.9700 . ? C11' H11D 0.9700 . ? C12' H12C 0.9700 . ? C12' H12D 0.9700 . ? C13' C14' 1.442(12) . ? C13' H13C 0.9700 . ? C13' H13D 0.9700 . ? C14' H14C 0.9700 . ? C14' H14D 0.9700 . ? C15' C16' 1.441(12) . ? C15' H15C 0.9700 . ? C15' H15D 0.9700 . ? C16' H16C 0.9700 . ? C16' H16D 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 N5 Sm1 N1 70.4(2) . . ? N5 Sm1 N3 131.2(2) . . ? N1 Sm1 N3 104.3(2) . . ? N5 Sm1 N2 135.7(2) . . ? N1 Sm1 N2 65.7(2) . . ? N3 Sm1 N2 67.3(2) . . ? N5 Sm1 N4 65.0(2) . . ? N1 Sm1 N4 78.4(2) . . ? N3 Sm1 N4 66.4(2) . . ? N2 Sm1 N4 109.7(2) . . ? N5 Sm1 S4 75.31(18) . . ? N1 Sm1 S4 81.90(17) . . ? N3 Sm1 S4 153.48(15) . . ? N2 Sm1 S4 93.25(15) . . ? N4 Sm1 S4 139.64(18) . . ? N5 Sm1 S3 76.86(16) . . ? N1 Sm1 S3 145.66(15) . . ? N3 Sm1 S3 89.45(15) . . ? N2 Sm1 S3 147.33(14) . . ? N4 Sm1 S3 78.75(16) . . ? S4 Sm1 S3 99.74(8) . . ? N5 Sm1 S1 142.23(16) . . ? N1 Sm1 S1 136.54(16) . . ? N3 Sm1 S1 75.15(15) . . ? N2 Sm1 S1 74.99(15) . . ? N4 Sm1 S1 134.33(17) . . ? S4 Sm1 S1 82.69(6) . . ? S3 Sm1 S1 77.10(7) . . ? N8 Sm2 N6 129.3(7) . . ? N8 Sm2 N9 61.1(7) . . ? N6 Sm2 N9 139.3(10) . . ? N8 Sm2 N10 100.6(11) . . ? N6 Sm2 N10 74.9(12) . . ? N9 Sm2 N10 64.4(7) . . ? N8 Sm2 N7' 67.6(5) . . ? N6 Sm2 N7' 63.7(7) . . ? N9 Sm2 N7' 99.1(7) . . ? N10 Sm2 N7' 69.2(9) . . ? N8 Sm2 N10' 106.4(10) . . ? N6 Sm2 N10' 71.3(11) . . ? N9 Sm2 N10' 68.3(8) . . ? N10 Sm2 N10' 5.8(15) . . ? N7' Sm2 N10' 72.1(10) . . ? N8 Sm2 N7 67.4(5) . . ? N6 Sm2 N7 62.0(7) . . ? N9 Sm2 N7 108.2(8) . . ? N10 Sm2 N7 80.7(10) . . ? N7' Sm2 N7 12.1(4) . . ? N10' Sm2 N7 83.2(11) . . ? N8 Sm2 N6' 134.8(6) . . ? N6 Sm2 N6' 5.5(10) . . ? N9 Sm2 N6' 138.3(9) . . ? N10 Sm2 N6' 74.1(10) . . ? N7' Sm2 N6' 68.7(7) . . ? N10' Sm2 N6' 70.0(11) . . ? N7 Sm2 N6' 67.4(7) . . ? N8 Sm2 N9' 67.8(6) . . ? N6 Sm2 N9' 136.9(10) . . ? N9 Sm2 N9' 6.7(7) . . ? N10 Sm2 N9' 62.4(8) . . ? N7' Sm2 N9' 103.6(6) . . ? N10' Sm2 N9' 65.6(8) . . ? N7 Sm2 N9' 113.4(7) . . ? N6' Sm2 N9' 135.0(9) . . ? N8 Sm2 N8' 3.3(6) . . ? N6 Sm2 N8' 126.0(7) . . ? N9 Sm2 N8' 63.5(6) . . ? N10 Sm2 N8' 100.1(11) . . ? N7' Sm2 N8' 64.5(7) . . ? N10' Sm2 N8' 105.9(11) . . ? N7 Sm2 N8' 64.1(6) . . ? N6' Sm2 N8' 131.5(7) . . ? N9' Sm2 N8' 70.2(5) . . ? N8 Sm2 S7 152.2(4) . . ? N6 Sm2 S7 78.2(6) . . ? N9 Sm2 S7 96.4(5) . . ? N10 Sm2 S7 81.7(9) . . ? N7' Sm2 S7 136.5(3) . . ? N10' Sm2 S7 76.6(9) . . ? N7 Sm2 S7 139.4(4) . . ? N6' Sm2 S7 72.7(5) . . ? N9' Sm2 S7 89.7(4) . . ? N8' Sm2 S7 155.5(4) . . ? N8 Sm2 S8 86.2(6) . . ? N6 Sm2 S8 75.8(9) . . ? N9 Sm2 S8 142.1(4) . . ? N10 Sm2 S8 146.8(7) . . ? N7' Sm2 S8 84.0(3) . . ? N10' Sm2 S8 145.4(8) . . ? N7 Sm2 S8 71.9(5) . . ? N6' Sm2 S8 78.2(8) . . ? N9' Sm2 S8 146.6(4) . . ? N8' Sm2 S8 84.8(5) . . ? S7 Sm2 S8 107.16(8) . . ? S1 Sb1 S3 98.03(7) . . ? S1 Sb1 S2 98.10(8) . . ? S3 Sb1 S2 100.62(8) . . ? S4 Sb2 S2 103.71(8) . . ? S4 Sb2 S5 96.66(8) . . ? S2 Sb2 S5 92.60(7) . . ? S7 Sb3 S6 96.63(7) . . ? S7 Sb3 S5 105.69(9) . . ? S6 Sb3 S5 95.79(8) . . ? S8 Sb4 S9 103.78(9) . . ? S8 Sb4 S9 97.59(8) . 2_777 ? S9 Sb4 S9 85.90(8) . 2_777 ? Sb1 S1 Sm1 91.40(6) . . ? Sb2 S2 Sb1 99.21(8) . . ? Sb1 S3 Sm1 91.23(7) . . ? Sb2 S4 Sm1 106.60(8) . . ? Sb3 S5 Sb2 105.54(8) . . ? Sb3 S6 Sm2 91.19(6) . . ? Sb3 S7 Sm2 93.58(7) . . ? Sb4 S8 Sm2 103.23(8) . . ? Sb4 S9 Sb4 94.10(7) . 2_777 ? C1 N1 Sm1 117.6(5) . . ? C1 N1 H1A 107.9 . . ? Sm1 N1 H1A 107.9 . . ? C1 N1 H1B 107.9 . . ? Sm1 N1 H1B 107.9 . . ? H1A N1 H1B 107.2 . . ? C2 N2 C3 112.7(7) . . ? C2 N2 Sm1 111.1(5) . . ? C3 N2 Sm1 110.7(4) . . ? C2 N2 H2A 107.3 . . ? C3 N2 H2A 107.3 . . ? Sm1 N2 H2A 107.3 . . ? C4 N3 C5 112.8(7) . . ? C4 N3 Sm1 113.2(5) . . ? C5 N3 Sm1 114.1(5) . . ? C4 N3 H3A 105.2 . . ? C5 N3 H3A 105.2 . . ? Sm1 N3 H3A 105.2 . . ? C7 N4 C6 113.1(7) . . ? C7 N4 Sm1 112.4(5) . . ? C6 N4 Sm1 108.8(5) . . ? C7 N4 H4A 107.4 . . ? C6 N4 H4A 107.4 . . ? Sm1 N4 H4A 107.4 . . ? C8 N5 Sm1 119.1(6) . . ? C8 N5 H5A 107.5 . . ? Sm1 N5 H5A 107.5 . . ? C8 N5 H5B 107.5 . . ? Sm1 N5 H5B 107.5 . . ? H5A N5 H5B 107.0 . . ? N1 C1 C2 109.9(7) . . ? N1 C1 H1C 109.7 . . ? C2 C1 H1C 109.7 . . ? N1 C1 H1D 109.7 . . ? C2 C1 H1D 109.7 . . ? H1C C1 H1D 108.2 . . ? N2 C2 C1 111.1(6) . . ? N2 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? N2 C2 H2C 109.4 . . ? C1 C2 H2C 109.4 . . ? H2B C2 H2C 108.0 . . ? N2 C3 C4 110.8(7) . . ? N2 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? N2 C3 H3C 109.5 . . ? C4 C3 H3C 109.5 . . ? H3B C3 H3C 108.1 . . ? N3 C4 C3 110.9(7) . . ? N3 C4 H4B 109.5 . . ? C3 C4 H4B 109.5 . . ? N3 C4 H4C 109.5 . . ? C3 C4 H4C 109.5 . . ? H4B C4 H4C 108.1 . . ? N3 C5 C6 109.3(7) . . ? N3 C5 H5C 109.8 . . ? C6 C5 H5C 109.8 . . ? N3 C5 H5D 109.8 . . ? C6 C5 H5D 109.8 . . ? H5C C5 H5D 108.3 . . ? N4 C6 C5 108.8(6) . . ? N4 C6 H6C 109.9 . . ? C5 C6 H6C 109.9 . . ? N4 C6 H6D 109.9 . . ? C5 C6 H6D 109.9 . . ? H6C C6 H6D 108.3 . . ? N4 C7 C8 109.5(7) . . ? N4 C7 H7A 109.8 . . ? C8 C7 H7A 109.8 . . ? N4 C7 H7B 109.8 . . ? C8 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? N5 C8 C7 108.7(7) . . ? N5 C8 H8A 109.9 . . ? C7 C8 H8A 109.9 . . ? N5 C8 H8B 109.9 . . ? C7 C8 H8B 109.9 . . ? H8A C8 H8B 108.3 . . ? C9 N6 Sm2 119(2) . . ? C9 N6 H6A 107.6 . . ? Sm2 N6 H6A 107.6 . . ? C9 N6 H6B 107.6 . . ? Sm2 N6 H6B 107.6 . . ? H6A N6 H6B 107.0 . . ? C10 N7 C11 134(2) . . ? C10 N7 Sm2 117.6(16) . . ? C11 N7 Sm2 106.7(13) . . ? C10 N7 H7C 94.3 . . ? C11 N7 H7C 94.3 . . ? Sm2 N7 H7C 94.3 . . ? C13 N8 C12 109.1(17) . . ? C13 N8 Sm2 118.9(17) . . ? C12 N8 Sm2 117.1(18) . . ? C13 N8 H8C 103.1 . . ? C12 N8 H8C 103.1 . . ? Sm2 N8 H8C 103.1 . . ? C14 N9 C15 103.8(17) . . ? C14 N9 Sm2 123.3(13) . . ? C15 N9 Sm2 121.6(15) . . ? C14 N9 H9E 101.3 . . ? C15 N9 H9E 101.3 . . ? Sm2 N9 H9E 101.3 . . ? C16 N10 Sm2 108(3) . . ? C16 N10 H10A 110.1 . . ? Sm2 N10 H10A 110.1 . . ? C16 N10 H10B 110.1 . . ? Sm2 N10 H10B 110.1 . . ? H10A N10 H10B 108.4 . . ? C10 C9 N6 106(2) . . ? C10 C9 H9A 110.5 . . ? N6 C9 H9A 110.5 . . ? C10 C9 H9B 110.5 . . ? N6 C9 H9B 110.5 . . ? H9A C9 H9B 108.7 . . ? N7 C10 C9 121(2) . . ? N7 C10 H10C 107.1 . . ? C9 C10 H10C 107.1 . . ? N7 C10 H10D 107.1 . . ? C9 C10 H10D 107.1 . . ? H10C C10 H10D 106.8 . . ? C12 C11 N7 122.8(18) . . ? C12 C11 H11A 106.6 . . ? N7 C11 H11A 106.6 . . ? C12 C11 H11B 106.6 . . ? N7 C11 H11B 106.6 . . ? H11A C11 H11B 106.6 . . ? C11 C12 N8 103.8(14) . . ? C11 C12 H12A 111.0 . . ? N8 C12 H12A 111.0 . . ? C11 C12 H12B 111.0 . . ? N8 C12 H12B 111.0 . . ? H12A C12 H12B 109.0 . . ? C14 C13 N8 114(2) . . ? C14 C13 H13A 108.8 . . ? N8 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? N8 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? C13 C14 N9 111.5(17) . . ? C13 C14 H14A 109.3 . . ? N9 C14 H14A 109.3 . . ? C13 C14 H14B 109.3 . . ? N9 C14 H14B 109.3 . . ? H14A C14 H14B 108.0 . . ? C16 C15 N9 105.3(18) . . ? C16 C15 H15A 110.7 . . ? N9 C15 H15A 110.7 . . ? C16 C15 H15B 110.7 . . ? N9 C15 H15B 110.7 . . ? H15A C15 H15B 108.8 . . ? C15 C16 N10 115(2) . . ? C15 C16 H16A 108.5 . . ? N10 C16 H16A 108.5 . . ? C15 C16 H16B 108.5 . . ? N10 C16 H16B 108.5 . . ? H16A C16 H16B 107.5 . . ? C9' N6' Sm2 115.7(18) . . ? C9' N6' H6E 108.4 . . ? Sm2 N6' H6E 108.4 . . ? C9' N6' H6F 108.4 . . ? Sm2 N6' H6F 108.4 . . ? H6E N6' H6F 107.4 . . ? C11' N7' C10' 115.4(17) . . ? C11' N7' Sm2 118.4(12) . . ? C10' N7' Sm2 111.7(12) . . ? C11' N7' H7'A 102.9 . . ? C10' N7' H7'A 102.9 . . ? Sm2 N7' H7'A 102.9 . . ? C13' N8' C12' 131(2) . . ? C13' N8' Sm2 108.5(16) . . ? C12' N8' Sm2 107.6(16) . . ? C13' N8' H8'A 102.1 . . ? C12' N8' H8'A 102.1 . . ? Sm2 N8' H8'A 102.1 . . ? C14' N9' C15' 113.9(16) . . ? C14' N9' Sm2 108.5(12) . . ? C15' N9' Sm2 107.9(13) . . ? C14' N9' H9'A 108.8 . . ? C15' N9' H9'A 108.8 . . ? Sm2 N9' H9'A 108.8 . . ? C16' N10' Sm2 117(3) . . ? C16' N10' H10E 107.9 . . ? Sm2 N10' H10E 107.9 . . ? C16' N10' H10F 107.9 . . ? Sm2 N10' H10F 107.9 . . ? H10E N10' H10F 107.2 . . ? C10' C9' N6' 117(3) . . ? C10' C9' H9C 108.0 . . ? N6' C9' H9C 108.0 . . ? C10' C9' H9D 108.0 . . ? N6' C9' H9D 108.0 . . ? H9C C9' H9D 107.3 . . ? C9' C10' N7' 123(2) . . ? C9' C10' H10G 106.5 . . ? N7' C10' H10G 106.5 . . ? C9' C10' H10H 106.5 . . ? N7' C10' H10H 106.5 . . ? H10G C10' H10H 106.5 . . ? C12' C11' N7' 115.2(16) . . ? C12' C11' H11C 108.5 . . ? N7' C11' H11C 108.5 . . ? C12' C11' H11D 108.5 . . ? N7' C11' H11D 108.5 . . ? H11C C11' H11D 107.5 . . ? C11' C12' N8' 118(2) . . ? C11' C12' H12C 107.9 . . ? N8' C12' H12C 107.9 . . ? C11' C12' H12D 107.9 . . ? N8' C12' H12D 107.9 . . ? H12C C12' H12D 107.2 . . ? C14' C13' N8' 125.9(19) . . ? C14' C13' H13C 105.8 . . ? N8' C13' H13C 105.8 . . ? C14' C13' H13D 105.8 . . ? N8' C13' H13D 105.8 . . ? H13C C13' H13D 106.2 . . ? C13' C14' N9' 122.6(17) . . ? C13' C14' H14C 106.7 . . ? N9' C14' H14C 106.7 . . ? C13' C14' H14D 106.7 . . ? N9' C14' H14D 106.7 . . ? H14C C14' H14D 106.6 . . ? C16' C15' N9' 116.4(18) . . ? C16' C15' H15C 108.2 . . ? N9' C15' H15C 108.2 . . ? C16' C15' H15D 108.2 . . ? N9' C15' H15D 108.2 . . ? H15C C15' H15D 107.3 . . ? C15' C16' N10' 110(3) . . ? C15' C16' H16C 109.6 . . ? N10' C16' H16C 109.6 . . ? C15' C16' H16D 109.6 . . ? N10' C16' H16D 109.6 . . ? H16C C16' H16D 108.1 . . ? 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 S3 Sb1 S1 Sm1 12.32(8) . . . . ? S2 Sb1 S1 Sm1 -89.69(7) . . . . ? N5 Sm1 S1 Sb1 37.1(3) . . . . ? N1 Sm1 S1 Sb1 161.4(2) . . . . ? N3 Sm1 S1 Sb1 -103.26(16) . . . . ? N2 Sm1 S1 Sb1 -173.19(16) . . . . ? N4 Sm1 S1 Sb1 -70.1(2) . . . . ? S4 Sm1 S1 Sb1 91.44(8) . . . . ? S3 Sm1 S1 Sb1 -10.35(6) . . . . ? S4 Sb2 S2 Sb1 76.15(9) . . . . ? S5 Sb2 S2 Sb1 173.65(8) . . . . ? S1 Sb1 S2 Sb2 5.07(8) . . . . ? S3 Sb1 S2 Sb2 -94.73(9) . . . . ? S1 Sb1 S3 Sm1 -12.35(8) . . . . ? S2 Sb1 S3 Sm1 87.51(7) . . . . ? N5 Sm1 S3 Sb1 -142.11(19) . . . . ? N1 Sm1 S3 Sb1 -159.7(3) . . . . ? N3 Sm1 S3 Sb1 85.16(16) . . . . ? N2 Sm1 S3 Sb1 42.1(3) . . . . ? N4 Sm1 S3 Sb1 151.22(18) . . . . ? S4 Sm1 S3 Sb1 -69.83(8) . . . . ? S1 Sm1 S3 Sb1 10.28(6) . . . . ? S2 Sb2 S4 Sm1 -66.52(10) . . . . ? S5 Sb2 S4 Sm1 -160.84(8) . . . . ? N5 Sm1 S4 Sb2 137.45(18) . . . . ? N1 Sm1 S4 Sb2 -150.82(17) . . . . ? N3 Sm1 S4 Sb2 -44.9(4) . . . . ? N2 Sm1 S4 Sb2 -85.98(16) . . . . ? N4 Sm1 S4 Sb2 148.0(2) . . . . ? S3 Sm1 S4 Sb2 63.92(10) . . . . ? S1 Sm1 S4 Sb2 -11.58(8) . . . . ? S7 Sb3 S5 Sb2 -95.52(9) . . . . ? S6 Sb3 S5 Sb2 165.90(8) . . . . ? S4 Sb2 S5 Sb3 128.21(9) . . . . ? S2 Sb2 S5 Sb3 24.08(9) . . . . ? S7 Sb3 S6 Sm2 -1.49(8) . . . . ? S5 Sb3 S6 Sm2 105.10(7) . . . . ? N8 Sm2 S6 Sb3 164.2(6) . . . . ? N6 Sm2 S6 Sb3 -53.2(12) . . . . ? N9 Sm2 S6 Sb3 101.4(5) . . . . ? N10 Sm2 S6 Sb3 69.3(11) . . . . ? N7' Sm2 S6 Sb3 -175.3(6) . . . . ? N10' Sm2 S6 Sb3 61.5(10) . . . . ? N7 Sm2 S6 Sb3 -158.8(7) . . . . ? N6' Sm2 S6 Sb3 -46.1(10) . . . . ? N9' Sm2 S6 Sb3 94.4(3) . . . . ? N8' Sm2 S6 Sb3 165.9(5) . . . . ? S7 Sm2 S6 Sb3 1.29(7) . . . . ? S8 Sm2 S6 Sb3 -108.20(8) . . . . ? S6 Sb3 S7 Sm2 1.53(8) . . . . ? S5 Sb3 S7 Sm2 -96.42(8) . . . . ? N8 Sm2 S7 Sb3 -39.7(15) . . . . ? N6 Sm2 S7 Sb3 147.2(9) . . . . ? N9 Sm2 S7 Sb3 -73.7(5) . . . . ? N10 Sm2 S7 Sb3 -136.6(7) . . . . ? N7' Sm2 S7 Sb3 175.8(5) . . . . ? N10' Sm2 S7 Sb3 -139.5(7) . . . . ? N7 Sm2 S7 Sb3 158.3(7) . . . . ? N6' Sm2 S7 Sb3 147.5(8) . . . . ? N9' Sm2 S7 Sb3 -74.5(4) . . . . ? N8' Sm2 S7 Sb3 -40.5(17) . . . . ? S8 Sm2 S7 Sb3 76.24(9) . . . . ? S9 Sb4 S8 Sm2 -69.73(9) . . . . ? S9 Sb4 S8 Sm2 -157.34(8) 2_777 . . . ? N8 Sm2 S8 Sb4 71.2(4) . . . . ? N6 Sm2 S8 Sb4 -156.6(6) . . . . ? N9 Sm2 S8 Sb4 42.0(9) . . . . ? N10 Sm2 S8 Sb4 174.8(16) . . . . ? N7' Sm2 S8 Sb4 139.1(4) . . . . ? N10' Sm2 S8 Sb4 -175.1(15) . . . . ? N7 Sm2 S8 Sb4 138.7(4) . . . . ? N6' Sm2 S8 Sb4 -151.5(6) . . . . ? N9' Sm2 S8 Sb4 33.4(8) . . . . ? N8' Sm2 S8 Sb4 74.2(6) . . . . ? S7 Sm2 S8 Sb4 -83.96(9) . . . . ? S8 Sb4 S9 Sb4 -96.82(8) . . . 2_777 ? S9 Sb4 S9 Sb4 0.0 2_777 . . 2_777 ? N5 Sm1 N1 C1 177.3(6) . . . . ? N3 Sm1 N1 C1 -53.6(6) . . . . ? N2 Sm1 N1 C1 2.8(5) . . . . ? N4 Sm1 N1 C1 -115.3(6) . . . . ? S4 Sm1 N1 C1 100.1(6) . . . . ? S3 Sm1 N1 C1 -164.5(4) . . . . ? S1 Sm1 N1 C1 29.8(7) . . . . ? N5 Sm1 N2 C2 18.0(6) . . . . ? N1 Sm1 N2 C2 25.3(5) . . . . ? N3 Sm1 N2 C2 144.3(5) . . . . ? N4 Sm1 N2 C2 92.0(5) . . . . ? S4 Sm1 N2 C2 -54.2(5) . . . . ? S3 Sm1 N2 C2 -168.0(4) . . . . ? S1 Sm1 N2 C2 -135.8(5) . . . . ? N5 Sm1 N2 C3 -108.1(6) . . . . ? N1 Sm1 N2 C3 -100.7(5) . . . . ? N3 Sm1 N2 C3 18.3(5) . . . . ? N4 Sm1 N2 C3 -34.1(6) . . . . ? S4 Sm1 N2 C3 179.7(5) . . . . ? S3 Sm1 N2 C3 66.0(6) . . . . ? S1 Sm1 N2 C3 98.2(5) . . . . ? N5 Sm1 N3 C4 143.8(5) . . . . ? N1 Sm1 N3 C4 67.5(6) . . . . ? N2 Sm1 N3 C4 12.2(5) . . . . ? N4 Sm1 N3 C4 137.8(6) . . . . ? S4 Sm1 N3 C4 -33.2(7) . . . . ? S3 Sm1 N3 C4 -144.3(5) . . . . ? S1 Sm1 N3 C4 -67.5(5) . . . . ? N5 Sm1 N3 C5 12.9(6) . . . . ? N1 Sm1 N3 C5 -63.4(5) . . . . ? N2 Sm1 N3 C5 -118.7(5) . . . . ? N4 Sm1 N3 C5 6.9(5) . . . . ? S4 Sm1 N3 C5 -164.1(4) . . . . ? S3 Sm1 N3 C5 84.8(5) . . . . ? S1 Sm1 N3 C5 161.6(5) . . . . ? N5 Sm1 N4 C7 -23.8(6) . . . . ? N1 Sm1 N4 C7 -97.3(6) . . . . ? N3 Sm1 N4 C7 151.2(6) . . . . ? N2 Sm1 N4 C7 -156.0(5) . . . . ? S4 Sm1 N4 C7 -35.0(7) . . . . ? S3 Sm1 N4 C7 56.9(6) . . . . ? S1 Sm1 N4 C7 116.0(6) . . . . ? N5 Sm1 N4 C6 -149.8(5) . . . . ? N1 Sm1 N4 C6 136.6(5) . . . . ? N3 Sm1 N4 C6 25.2(5) . . . . ? N2 Sm1 N4 C6 78.0(5) . . . . ? S4 Sm1 N4 C6 -161.0(4) . . . . ? S3 Sm1 N4 C6 -69.2(5) . . . . ? S1 Sm1 N4 C6 -10.0(6) . . . . ? N1 Sm1 N5 C8 79.8(6) . . . . ? N3 Sm1 N5 C8 -12.3(7) . . . . ? N2 Sm1 N5 C8 87.0(6) . . . . ? N4 Sm1 N5 C8 -6.2(6) . . . . ? S4 Sm1 N5 C8 166.3(6) . . . . ? S3 Sm1 N5 C8 -89.7(6) . . . . ? S1 Sm1 N5 C8 -137.3(5) . . . . ? Sm1 N1 C1 C2 -29.6(8) . . . . ? C3 N2 C2 C1 73.0(8) . . . . ? Sm1 N2 C2 C1 -51.9(8) . . . . ? N1 C1 C2 N2 54.1(9) . . . . ? C2 N2 C3 C4 -172.3(6) . . . . ? Sm1 N2 C3 C4 -47.1(7) . . . . ? C5 N3 C4 C3 90.2(8) . . . . ? Sm1 N3 C4 C3 -41.3(8) . . . . ? N2 C3 C4 N3 60.5(9) . . . . ? C4 N3 C5 C6 -169.4(7) . . . . ? Sm1 N3 C5 C6 -38.3(8) . . . . ? C7 N4 C6 C5 178.4(7) . . . . ? Sm1 N4 C6 C5 -56.0(7) . . . . ? N3 C5 C6 N4 64.0(9) . . . . ? C6 N4 C7 C8 174.4(7) . . . . ? Sm1 N4 C7 C8 50.8(8) . . . . ? Sm1 N5 C8 C7 33.8(9) . . . . ? N4 C7 C8 N5 -55.0(10) . . . . ? N8 Sm2 N6 C9 -23(3) . . . . ? N9 Sm2 N6 C9 67(3) . . . . ? N10 Sm2 N6 C9 69(3) . . . . ? N7' Sm2 N6 C9 -5(2) . . . . ? N10' Sm2 N6 C9 74(3) . . . . ? N7 Sm2 N6 C9 -19(2) . . . . ? N6' Sm2 N6 C9 150(19) . . . . ? N9' Sm2 N6 C9 77(3) . . . . ? N8' Sm2 N6 C9 -23(3) . . . . ? S7 Sm2 N6 C9 153(3) . . . . ? S8 Sm2 N6 C9 -95(2) . . . . ? N8 Sm2 N7 C10 172(2) . . . . ? N6 Sm2 N7 C10 -5(2) . . . . ? N9 Sm2 N7 C10 -141.8(18) . . . . ? N10 Sm2 N7 C10 -82.8(19) . . . . ? N7' Sm2 N7 C10 -100(3) . . . . ? N10' Sm2 N7 C10 -77.4(19) . . . . ? N6' Sm2 N7 C10 -6.3(19) . . . . ? N9' Sm2 N7 C10 -137.2(18) . . . . ? N8' Sm2 N7 C10 171(2) . . . . ? S7 Sm2 N7 C10 -17(2) . . . . ? S8 Sm2 N7 C10 78.1(18) . . . . ? N8 Sm2 N7 C11 4.6(15) . . . . ? N6 Sm2 N7 C11 -172.0(19) . . . . ? N9 Sm2 N7 C11 51.2(15) . . . . ? N10 Sm2 N7 C11 110.3(16) . . . . ? N7' Sm2 N7 C11 93(4) . . . . ? N10' Sm2 N7 C11 115.6(15) . . . . ? N6' Sm2 N7 C11 -173.2(17) . . . . ? N9' Sm2 N7 C11 55.9(15) . . . . ? N8' Sm2 N7 C11 4.2(14) . . . . ? S7 Sm2 N7 C11 175.6(10) . . . . ? S8 Sm2 N7 C11 -88.8(13) . . . . ? N6 Sm2 N8 C13 161(2) . . . . ? N9 Sm2 N8 C13 29.3(19) . . . . ? N10 Sm2 N8 C13 82(2) . . . . ? N7' Sm2 N8 C13 144(2) . . . . ? N10' Sm2 N8 C13 82(2) . . . . ? N7 Sm2 N8 C13 157(2) . . . . ? N6' Sm2 N8 C13 160.1(18) . . . . ? N9' Sm2 N8 C13 28.0(19) . . . . ? N8' Sm2 N8 C13 164(25) . . . . ? S7 Sm2 N8 C13 -10(3) . . . . ? S8 Sm2 N8 C13 -131(2) . . . . ? N6 Sm2 N8 C12 27(2) . . . . ? N9 Sm2 N8 C12 -105(2) . . . . ? N10 Sm2 N8 C12 -52.5(19) . . . . ? N7' Sm2 N8 C12 9.7(15) . . . . ? N10' Sm2 N8 C12 -52(2) . . . . ? N7 Sm2 N8 C12 22.7(16) . . . . ? N6' Sm2 N8 C12 26(3) . . . . ? N9' Sm2 N8 C12 -107(2) . . . . ? N8' Sm2 N8 C12 30(22) . . . . ? S7 Sm2 N8 C12 -144.7(10) . . . . ? S8 Sm2 N8 C12 94.7(17) . . . . ? N8 Sm2 N9 C14 -19.3(18) . . . . ? N6 Sm2 N9 C14 -137.2(18) . . . . ? N10 Sm2 N9 C14 -139(2) . . . . ? N7' Sm2 N9 C14 -77.4(19) . . . . ? N10' Sm2 N9 C14 -144(2) . . . . ? N7 Sm2 N9 C14 -69(2) . . . . ? N6' Sm2 N9 C14 -145.5(17) . . . . ? N9' Sm2 N9 C14 150(9) . . . . ? N8' Sm2 N9 C14 -21.9(18) . . . . ? S7 Sm2 N9 C14 143.4(19) . . . . ? S8 Sm2 N9 C14 15(3) . . . . ? N8 Sm2 N9 C15 118(2) . . . . ? N6 Sm2 N9 C15 0(3) . . . . ? N10 Sm2 N9 C15 -2(2) . . . . ? N7' Sm2 N9 C15 60.1(19) . . . . ? N10' Sm2 N9 C15 -6.3(19) . . . . ? N7 Sm2 N9 C15 68.3(19) . . . . ? N6' Sm2 N9 C15 -8(2) . . . . ? N9' Sm2 N9 C15 -72(7) . . . . ? N8' Sm2 N9 C15 116(2) . . . . ? S7 Sm2 N9 C15 -79.1(19) . . . . ? S8 Sm2 N9 C15 152.0(14) . . . . ? N8 Sm2 N10 C16 -76(2) . . . . ? N6 Sm2 N10 C16 156(2) . . . . ? N9 Sm2 N10 C16 -25.0(19) . . . . ? N7' Sm2 N10 C16 -137(2) . . . . ? N10' Sm2 N10 C16 105(17) . . . . ? N7 Sm2 N10 C16 -140(2) . . . . ? N6' Sm2 N10 C16 151(2) . . . . ? N9' Sm2 N10 C16 -17.8(17) . . . . ? N8' Sm2 N10 C16 -79(2) . . . . ? S7 Sm2 N10 C16 76(2) . . . . ? S8 Sm2 N10 C16 -175.0(11) . . . . ? Sm2 N6 C9 C10 37(3) . . . . ? C11 N7 C10 C9 -168(2) . . . . ? Sm2 N7 C10 C9 30(3) . . . . ? N6 C9 C10 N7 -44(3) . . . . ? C10 N7 C11 C12 161(3) . . . . ? Sm2 N7 C11 C12 -36(2) . . . . ? N7 C11 C12 N8 55(3) . . . . ? C13 N8 C12 C11 176(2) . . . . ? Sm2 N8 C12 C11 -45(2) . . . . ? C12 N8 C13 C14 99(3) . . . . ? Sm2 N8 C13 C14 -39(3) . . . . ? N8 C13 C14 N9 19(3) . . . . ? C15 N9 C14 C13 -136(2) . . . . ? Sm2 N9 C14 C13 7(3) . . . . ? C14 N9 C15 C16 172(2) . . . . ? Sm2 N9 C15 C16 28(3) . . . . ? N9 C15 C16 N10 -55(3) . . . . ? Sm2 N10 C16 C15 55(3) . . . . ? N8 Sm2 N6' C9' 1(3) . . . . ? N6 Sm2 N6' C9' -7(15) . . . . ? N9 Sm2 N6' C9' 97(2) . . . . ? N10 Sm2 N6' C9' 91(3) . . . . ? N7' Sm2 N6' C9' 17(2) . . . . ? N10' Sm2 N6' C9' 95(3) . . . . ? N7 Sm2 N6' C9' 4(2) . . . . ? N9' Sm2 N6' C9' 105(2) . . . . ? N8' Sm2 N6' C9' 1(3) . . . . ? S7 Sm2 N6' C9' 177(3) . . . . ? S8 Sm2 N6' C9' -71(2) . . . . ? N8 Sm2 N7' C11' 18.2(14) . . . . ? N6 Sm2 N7' C11' -147.3(17) . . . . ? N9 Sm2 N7' C11' 71.7(13) . . . . ? N10 Sm2 N7' C11' 129.8(15) . . . . ? N10' Sm2 N7' C11' 135.2(15) . . . . ? N7 Sm2 N7' C11' -68(3) . . . . ? N6' Sm2 N7' C11' -149.8(16) . . . . ? N9' Sm2 N7' C11' 76.8(13) . . . . ? N8' Sm2 N7' C11' 16.9(14) . . . . ? S7 Sm2 N7' C11' -178.9(11) . . . . ? S8 Sm2 N7' C11' -70.2(13) . . . . ? N8 Sm2 N7' C10' 155.9(15) . . . . ? N6 Sm2 N7' C10' -9.6(16) . . . . ? N9 Sm2 N7' C10' -150.6(13) . . . . ? N10 Sm2 N7' C10' -92.5(15) . . . . ? N10' Sm2 N7' C10' -87.1(14) . . . . ? N7 Sm2 N7' C10' 69(3) . . . . ? N6' Sm2 N7' C10' -12.2(15) . . . . ? N9' Sm2 N7' C10' -145.5(13) . . . . ? N8' Sm2 N7' C10' 154.6(15) . . . . ? S7 Sm2 N7' C10' -41.2(14) . . . . ? S8 Sm2 N7' C10' 67.5(13) . . . . ? N8 Sm2 N8' C13' -44(21) . . . . ? N6 Sm2 N8' C13' 133(2) . . . . ? N9 Sm2 N8' C13' -0.4(18) . . . . ? N10 Sm2 N8' C13' 54(2) . . . . ? N7' Sm2 N8' C13' 115(2) . . . . ? N10' Sm2 N8' C13' 55(2) . . . . ? N7 Sm2 N8' C13' 129(2) . . . . ? N6' Sm2 N8' C13' 132(2) . . . . ? N9' Sm2 N8' C13' -1.4(19) . . . . ? S7 Sm2 N8' C13' -38(3) . . . . ? S8 Sm2 N8' C13' -159(2) . . . . ? N8 Sm2 N8' C12' 170(24) . . . . ? N6 Sm2 N8' C12' -13(3) . . . . ? N9 Sm2 N8' C12' -146(2) . . . . ? N10 Sm2 N8' C12' -91.5(19) . . . . ? N7' Sm2 N8' C12' -30.5(16) . . . . ? N10' Sm2 N8' C12' -91(2) . . . . ? N7 Sm2 N8' C12' -17.1(16) . . . . ? N6' Sm2 N8' C12' -14(3) . . . . ? N9' Sm2 N8' C12' -147(2) . . . . ? S7 Sm2 N8' C12' 176.4(9) . . . . ? S8 Sm2 N8' C12' 55.3(18) . . . . ? N8 Sm2 N9' C14' 14.0(14) . . . . ? N6 Sm2 N9' C14' -110.4(15) . . . . ? N9 Sm2 N9' C14' 4(6) . . . . ? N10 Sm2 N9' C14' -101.9(18) . . . . ? N7' Sm2 N9' C14' -44.5(15) . . . . ? N10' Sm2 N9' C14' -107.3(18) . . . . ? N7 Sm2 N9' C14' -37.0(15) . . . . ? N6' Sm2 N9' C14' -117.9(15) . . . . ? N8' Sm2 N9' C14' 11.6(15) . . . . ? S7 Sm2 N9' C14' 177.3(14) . . . . ? S8 Sm2 N9' C14' 55.4(18) . . . . ? N8 Sm2 N9' C15' 137.9(15) . . . . ? N6 Sm2 N9' C15' 13.5(18) . . . . ? N9 Sm2 N9' C15' 128(8) . . . . ? N10 Sm2 N9' C15' 22.0(15) . . . . ? N7' Sm2 N9' C15' 79.4(13) . . . . ? N10' Sm2 N9' C15' 16.6(16) . . . . ? N7 Sm2 N9' C15' 86.9(13) . . . . ? N6' Sm2 N9' C15' 6.0(18) . . . . ? N8' Sm2 N9' C15' 135.5(15) . . . . ? S7 Sm2 N9' C15' -58.8(13) . . . . ? S8 Sm2 N9' C15' 179.3(8) . . . . ? N8 Sm2 N10' C16' -46(3) . . . . ? N6 Sm2 N10' C16' -172(3) . . . . ? N9 Sm2 N10' C16' 3(2) . . . . ? N10 Sm2 N10' C16' -45(14) . . . . ? N7' Sm2 N10' C16' -105(3) . . . . ? N7 Sm2 N10' C16' -110(3) . . . . ? N6' Sm2 N10' C16' -178(3) . . . . ? N9' Sm2 N10' C16' 10(2) . . . . ? N8' Sm2 N10' C16' -49(3) . . . . ? S7 Sm2 N10' C16' 106(3) . . . . ? S8 Sm2 N10' C16' -153.4(17) . . . . ? Sm2 N6' C9' C10' -20(4) . . . . ? N6' C9' C10' N7' 8(4) . . . . ? C11' N7' C10' C9' 147(3) . . . . ? Sm2 N7' C10' C9' 8(3) . . . . ? C10' N7' C11' C12' -136(2) . . . . ? Sm2 N7' C11' C12' 0(2) . . . . ? N7' C11' C12' N8' -33(3) . . . . ? C13' N8' C12' C11' -89(4) . . . . ? Sm2 N8' C12' C11' 46(3) . . . . ? C12' N8' C13' C14' 124(3) . . . . ? Sm2 N8' C13' C14' -11(4) . . . . ? N8' C13' C14' N9' 25(4) . . . . ? C15' N9' C14' C13' -143(2) . . . . ? Sm2 N9' C14' C13' -23(3) . . . . ? C14' N9' C15' C16' 75(3) . . . . ? Sm2 N9' C15' C16' -45(2) . . . . ? N9' C15' C16' N10' 56(3) . . . . ? Sm2 N10' C16' C15' -36(3) . . . . ? 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 N1 H1A S5 0.90 2.94 3.599(7) 131.0 2_676 N1 H1B S4 0.90 2.55 3.400(7) 157.6 2_676 N2 H2A S1 0.91 2.92 3.354(7) 111.0 . N5 H5B S4 0.90 2.54 3.432(8) 172.6 2_676 N6 H6B S7 0.90 2.81 3.67(4) 160.9 2_666 N8 H8C S9 0.91 2.60 3.41(3) 149.5 . N10 H10A S3 0.90 2.94 3.81(4) 163.7 2_666 N10 H10B S7 0.90 2.65 3.55(4) 170.7 2_666 _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 2.207 _refine_diff_density_min -3.497 _refine_diff_density_rms 0.287 # Attachment '- 2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 870186' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C16 H47 Eu2 N10 O S3 Sb), S4 Sb, H2 O, H O' _chemical_formula_sum 'C32 H97 Eu4 N20 O4 S10 Sb3' _chemical_formula_weight 2120.16 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 '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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.457(6) _cell_length_b 16.687(6) _cell_length_c 31.024(10) _cell_angle_alpha 90.00 _cell_angle_beta 113.433(14) _cell_angle_gamma 90.00 _cell_volume 6867(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9888 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 26.25 _exptl_crystal_description BLOCK _exptl_crystal_colour RED _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.051 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4104 _exptl_absorpt_coefficient_mu 5.110 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4133 _exptl_absorpt_correction_T_max 0.6033 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37931 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 25.10 _reflns_number_total 12197 _reflns_number_gt 9735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_cell_refinement 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_data_reduction 'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _refine_special_details ; The highest residual peak is located 2.333 %/A from S4. SIMU restraint prevents the thermal ellipsoids of all adjacent C and N atoms to adopt different orientations.SADI restraint makes all the Sb3-S and Sb3-S distances approximately equal.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^)+(0.0338P)^2^+174.1336P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12197 _refine_ls_number_parameters 704 _refine_ls_number_restraints 1464 _refine_ls_R_factor_all 0.0875 _refine_ls_R_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.1603 _refine_ls_wR_factor_gt 0.1522 _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_restrained_S_all 1.144 _refine_ls_shift/su_max 0.001 _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 Eu1 Eu 0.20560(5) 0.60706(4) 0.85055(2) 0.03663(17) Uani 1 1 d . . . Eu2 Eu 0.00491(5) 0.45112(4) 0.86244(2) 0.03675(18) Uani 1 1 d . . . Eu3 Eu 0.28448(5) 0.45906(4) 0.62049(3) 0.03999(18) Uani 1 1 d . . . Eu4 Eu 0.51882(5) 0.60576(4) 0.64524(2) 0.03702(18) Uani 1 1 d . . . N1 N 0.2827(11) 0.6769(9) 0.9313(5) 0.069(2) Uani 1 1 d U . . H1A H 0.2941 0.7285 0.9265 0.083 Uiso 1 1 calc R . . H1B H 0.2362 0.6765 0.9438 0.083 Uiso 1 1 calc R . . N2 N 0.3583(11) 0.5310(9) 0.9128(5) 0.064(2) Uani 1 1 d U . . H2 H 0.3403 0.4787 0.9125 0.077 Uiso 1 1 calc R . . N3 N 0.3511(10) 0.5797(8) 0.8226(5) 0.059(2) Uani 1 1 d U . . H3 H 0.3211 0.5593 0.7930 0.071 Uiso 1 1 calc R . . N4 N 0.2823(10) 0.7359(8) 0.8299(5) 0.059(2) Uani 1 1 d U . . H4 H 0.3299 0.7553 0.8571 0.070 Uiso 1 1 calc R . . N5 N 0.1047(11) 0.7355(8) 0.8484(5) 0.062(2) Uani 1 1 d U . . H5A H 0.0431 0.7308 0.8251 0.074 Uiso 1 1 calc R . . H5B H 0.0964 0.7392 0.8756 0.074 Uiso 1 1 calc R . . N6 N -0.1248(10) 0.5578(8) 0.8637(5) 0.061(2) Uani 1 1 d U . . H6A H -0.0931 0.5927 0.8870 0.073 Uiso 1 1 calc R . . H6B H -0.1464 0.5852 0.8365 0.073 Uiso 1 1 calc R . . N7 N -0.1661(10) 0.3905(8) 0.8557(5) 0.055(2) Uani 1 1 d U . . H7 H -0.1573 0.3721 0.8847 0.065 Uiso 1 1 calc R . . N8 N -0.0180(10) 0.3017(8) 0.8347(5) 0.053(2) Uani 1 1 d U . . H8 H -0.0309 0.3036 0.8036 0.064 Uiso 1 1 calc R . . N9 N 0.1337(11) 0.3531(8) 0.9192(5) 0.062(2) Uani 1 1 d U . . H9 H 0.1939 0.3645 0.9177 0.074 Uiso 1 1 calc R . . N10 N 0.0184(11) 0.4595(10) 0.9483(5) 0.069(2) Uani 1 1 d U . . H10A H 0.0022 0.5092 0.9543 0.083 Uiso 1 1 calc R . . H10B H -0.0246 0.4245 0.9526 0.083 Uiso 1 1 calc R . . N11 N 0.1806(10) 0.4725(9) 0.5329(5) 0.066(2) Uani 1 1 d U . . H11A H 0.1204 0.4487 0.5255 0.079 Uiso 1 1 calc R . . H11B H 0.1698 0.5247 0.5253 0.079 Uiso 1 1 calc R . . N12 N 0.3114(12) 0.3432(10) 0.5722(6) 0.077(2) Uani 1 1 d U . . H12 H 0.3770 0.3496 0.5764 0.093 Uiso 1 1 calc R . . N13 N 0.2989(12) 0.3153(10) 0.6614(6) 0.079(2) Uani 1 1 d U . . H13 H 0.3401 0.3221 0.6922 0.095 Uiso 1 1 calc R . . N14 N 0.1129(11) 0.3975(10) 0.6112(6) 0.069(2) Uani 1 1 d U . . H14 H 0.0928 0.3637 0.5861 0.083 Uiso 1 1 calc R . . N15 N 0.1571(10) 0.5646(9) 0.6188(5) 0.065(2) Uani 1 1 d U . . H15A H 0.1887 0.6019 0.6407 0.078 Uiso 1 1 calc R . . H15B H 0.1341 0.5889 0.5906 0.078 Uiso 1 1 calc R . . N16 N 0.4742(12) 0.6943(10) 0.5702(6) 0.080(3) Uani 1 1 d U . . H16A H 0.4083 0.7072 0.5588 0.096 Uiso 1 1 calc R . . H16B H 0.5101 0.7401 0.5778 0.096 Uiso 1 1 calc R . . N17 N 0.5638(12) 0.5361(10) 0.5814(6) 0.075(2) Uani 1 1 d U . . H17 H 0.5372 0.4863 0.5798 0.090 Uiso 1 1 calc R . . N18 N 0.7077(11) 0.5731(10) 0.6707(6) 0.071(2) Uani 1 1 d U . . H18 H 0.7273 0.5494 0.6994 0.085 Uiso 1 1 calc R . . N19 N 0.6317(12) 0.7335(10) 0.6705(6) 0.082(2) Uani 1 1 d U . . H19 H 0.6322 0.7578 0.6444 0.099 Uiso 1 1 calc R . . N20 N 0.4286(13) 0.7302(10) 0.6573(6) 0.090(3) Uani 1 1 d U . . H20A H 0.3682 0.7344 0.6331 0.108 Uiso 1 1 calc R . . H20B H 0.4177 0.7239 0.6837 0.108 Uiso 1 1 calc R . . O1 O 0.1037(8) 0.5620(7) 0.8856(4) 0.0567(18) Uani 1 1 d U . . H1F H 0.0720 0.6005 0.8914 0.068 Uiso 1 1 d R . . O2 O 0.3560(8) 0.5691(7) 0.6017(4) 0.066(2) Uani 1 1 d U . . H2D H 0.3195 0.6090 0.6017 0.080 Uiso 1 1 d R . . O3 O 0.3647(7) 0.3372(5) 0.9286(3) 0.0404(18) Uani 1 1 d U . . H3E H 0.3724 0.3092 0.9074 0.049 Uiso 1 1 d R . . H3C H 0.4061 0.3220 0.9555 0.049 Uiso 1 1 d R . . O4 O 0.5416(10) 0.3197(8) 0.5810(5) 0.081(2) Uani 1 1 d U . . H4E H 0.4926 0.2907 0.5636 0.098 Uiso 0.50 1 d PR . . H4F H 0.5710 0.3370 0.5640 0.098 Uiso 0.50 1 d PR . . S1 S 0.0786(3) 0.6239(3) 0.75536(15) 0.0615(11) Uani 1 1 d U . . S2 S 0.1578(3) 0.4409(2) 0.82294(13) 0.0458(8) Uani 1 1 d U . . S3 S -0.1099(3) 0.4810(3) 0.76720(14) 0.0532(9) Uani 1 1 d U . . S4 S 0.5729(5) 0.6031(4) 0.74330(19) 0.0904(14) Uani 1 1 d U . . S5 S 0.3301(4) 0.4979(4) 0.71558(18) 0.0768(12) Uani 1 1 d U . . S6 S 0.5026(3) 0.4369(3) 0.66200(19) 0.0687(11) Uani 1 1 d U . . Sb1 Sb 0.50525(10) 0.47316(12) 0.73858(5) 0.1001(7) Uani 1 1 d . . . Sb2 Sb 0.03458(8) 0.48511(7) 0.74769(3) 0.0502(3) Uani 1 1 d . . . C1 C 0.3731(15) 0.6451(12) 0.9650(7) 0.079(3) Uani 1 1 d U . . H1C H 0.4301 0.6707 0.9617 0.095 Uiso 1 1 calc R . . H1D H 0.3766 0.6569 0.9963 0.095 Uiso 1 1 calc R . . C2 C 0.3793(15) 0.5631(12) 0.9602(7) 0.077(3) Uani 1 1 d U . . H2A H 0.3329 0.5379 0.9715 0.092 Uiso 1 1 calc R . . H2B H 0.4467 0.5464 0.9808 0.092 Uiso 1 1 calc R . . C3 C 0.4460(14) 0.5338(11) 0.9021(6) 0.068(2) Uani 1 1 d U . . H3A H 0.4950 0.4949 0.9214 0.082 Uiso 1 1 calc R . . H3B H 0.4764 0.5865 0.9096 0.082 Uiso 1 1 calc R . . C4 C 0.4198(13) 0.5160(11) 0.8515(6) 0.063(2) Uani 1 1 d U . . H4A H 0.4805 0.5143 0.8454 0.075 Uiso 1 1 calc R . . H4B H 0.3868 0.4642 0.8435 0.075 Uiso 1 1 calc R . . C5 C 0.4045(13) 0.6499(10) 0.8186(6) 0.063(3) Uani 1 1 d U . . H5C H 0.4416 0.6380 0.7994 0.076 Uiso 1 1 calc R . . H5D H 0.4526 0.6655 0.8495 0.076 Uiso 1 1 calc R . . C6 C 0.3334(13) 0.7173(10) 0.7973(6) 0.061(2) Uani 1 1 d U . . H6C H 0.2840 0.7020 0.7666 0.073 Uiso 1 1 calc R . . H6D H 0.3698 0.7639 0.7936 0.073 Uiso 1 1 calc R . . C7 C 0.2041(13) 0.7981(11) 0.8102(6) 0.062(3) Uani 1 1 d U . . H7A H 0.2351 0.8479 0.8067 0.074 Uiso 1 1 calc R . . H7B H 0.1564 0.7817 0.7793 0.074 Uiso 1 1 calc R . . C8 C 0.1509(14) 0.8107(11) 0.8413(6) 0.064(3) Uani 1 1 d U . . H8A H 0.0988 0.8508 0.8278 0.077 Uiso 1 1 calc R . . H8B H 0.1980 0.8305 0.8715 0.077 Uiso 1 1 calc R . . C9 C -0.2140(13) 0.5254(10) 0.8703(6) 0.059(3) Uani 1 1 d U . . H9A H -0.2682 0.5644 0.8599 0.071 Uiso 1 1 calc R . . H9B H -0.1967 0.5142 0.9033 0.071 Uiso 1 1 calc R . . C10 C -0.2477(12) 0.4489(10) 0.8417(6) 0.057(2) Uani 1 1 d U . . H10C H -0.3049 0.4263 0.8464 0.069 Uiso 1 1 calc R . . H10D H -0.2689 0.4611 0.8086 0.069 Uiso 1 1 calc R . . C11 C -0.1938(12) 0.3205(10) 0.8234(6) 0.054(2) Uani 1 1 d U . . H11C H -0.2529 0.2944 0.8244 0.065 Uiso 1 1 calc R . . H11D H -0.2100 0.3385 0.7915 0.065 Uiso 1 1 calc R . . C12 C -0.1088(12) 0.2629(10) 0.8375(6) 0.055(2) Uani 1 1 d U . . H12A H -0.1280 0.2167 0.8169 0.066 Uiso 1 1 calc R . . H12B H -0.0929 0.2447 0.8693 0.066 Uiso 1 1 calc R . . C13 C 0.0720(12) 0.2558(10) 0.8554(6) 0.057(2) Uani 1 1 d U . . H13A H 0.1207 0.2733 0.8431 0.068 Uiso 1 1 calc R . . H13B H 0.0574 0.1996 0.8476 0.068 Uiso 1 1 calc R . . C14 C 0.1153(14) 0.2663(10) 0.9082(6) 0.062(2) Uani 1 1 d U . . H14A H 0.0685 0.2457 0.9208 0.074 Uiso 1 1 calc R . . H14B H 0.1780 0.2368 0.9223 0.074 Uiso 1 1 calc R . . C15 C 0.1486(16) 0.3665(12) 0.9699(6) 0.077(3) Uani 1 1 d U . . H15C H 0.1108 0.3260 0.9785 0.092 Uiso 1 1 calc R . . H15D H 0.2193 0.3589 0.9898 0.092 Uiso 1 1 calc R . . C16 C 0.1193(15) 0.4410(12) 0.9791(7) 0.079(3) Uani 1 1 d U . . H16C H 0.1643 0.4813 0.9757 0.095 Uiso 1 1 calc R . . H16D H 0.1250 0.4425 1.0113 0.095 Uiso 1 1 calc R . . C17 C 0.2323(15) 0.4355(12) 0.5058(7) 0.074(3) Uani 1 1 d U . . H17A H 0.2932 0.4653 0.5105 0.089 Uiso 1 1 calc R . . H17B H 0.1890 0.4367 0.4726 0.089 Uiso 1 1 calc R . . C18 C 0.2591(15) 0.3487(12) 0.5220(7) 0.080(3) Uani 1 1 d U . . H18A H 0.1977 0.3171 0.5121 0.096 Uiso 1 1 calc R . . H18B H 0.3011 0.3265 0.5072 0.096 Uiso 1 1 calc R . . C19 C 0.3118(16) 0.2579(12) 0.5935(7) 0.083(3) Uani 1 1 d U . . H19A H 0.2434 0.2377 0.5823 0.100 Uiso 1 1 calc R . . H19B H 0.3510 0.2215 0.5830 0.100 Uiso 1 1 calc R . . C20 C 0.3522(15) 0.2603(13) 0.6419(7) 0.080(3) Uani 1 1 d U . . H20C H 0.4222 0.2766 0.6529 0.096 Uiso 1 1 calc R . . H20D H 0.3507 0.2067 0.6537 0.096 Uiso 1 1 calc R . . C21 C 0.2045(15) 0.2878(13) 0.6606(8) 0.082(3) Uani 1 1 d U . . H21A H 0.2166 0.2613 0.6902 0.099 Uiso 1 1 calc R . . H21B H 0.1772 0.2482 0.6359 0.099 Uiso 1 1 calc R . . C22 C 0.1293(15) 0.3496(13) 0.6532(7) 0.080(3) Uani 1 1 d U . . H22A H 0.1509 0.3846 0.6805 0.095 Uiso 1 1 calc R . . H22B H 0.0662 0.3249 0.6501 0.095 Uiso 1 1 calc R . . C23 C 0.0325(14) 0.4613(12) 0.6016(7) 0.075(3) Uani 1 1 d U . . H23A H 0.0036 0.4732 0.5682 0.090 Uiso 1 1 calc R . . H23B H -0.0210 0.4405 0.6098 0.090 Uiso 1 1 calc R . . C24 C 0.0705(14) 0.5343(12) 0.6273(7) 0.073(3) Uani 1 1 d U . . H24A H 0.0907 0.5244 0.6606 0.088 Uiso 1 1 calc R . . H24B H 0.0176 0.5744 0.6178 0.088 Uiso 1 1 calc R . . C25 C 0.4967(16) 0.6508(13) 0.5335(8) 0.086(3) Uani 1 1 d U . . H25A H 0.4426 0.6637 0.5036 0.103 Uiso 1 1 calc R . . H25B H 0.5574 0.6748 0.5331 0.103 Uiso 1 1 calc R . . C26 C 0.5104(17) 0.5667(13) 0.5339(8) 0.087(3) Uani 1 1 d U . . H26A H 0.5483 0.5535 0.5151 0.105 Uiso 1 1 calc R . . H26B H 0.4451 0.5408 0.5197 0.105 Uiso 1 1 calc R . . C27 C 0.6658(15) 0.5205(13) 0.5936(7) 0.080(3) Uani 1 1 d U . . H27A H 0.6921 0.5619 0.5796 0.096 Uiso 1 1 calc R . . H27B H 0.6710 0.4701 0.5791 0.096 Uiso 1 1 calc R . . C28 C 0.7287(15) 0.5160(13) 0.6412(7) 0.082(3) Uani 1 1 d U . . H28A H 0.7978 0.5234 0.6445 0.099 Uiso 1 1 calc R . . H28B H 0.7235 0.4625 0.6523 0.099 Uiso 1 1 calc R . . C29 C 0.7701(15) 0.6428(13) 0.6777(8) 0.081(3) Uani 1 1 d U . . H29A H 0.7667 0.6617 0.6476 0.097 Uiso 1 1 calc R . . H29B H 0.8396 0.6285 0.6967 0.097 Uiso 1 1 calc R . . C30 C 0.7383(15) 0.7086(13) 0.7015(7) 0.083(3) Uani 1 1 d U . . H30A H 0.7834 0.7540 0.7069 0.099 Uiso 1 1 calc R . . H30B H 0.7411 0.6903 0.7316 0.099 Uiso 1 1 calc R . . C31 C 0.5906(16) 0.7903(14) 0.6952(8) 0.090(3) Uani 1 1 d U . . H31A H 0.5885 0.7659 0.7231 0.108 Uiso 1 1 calc R . . H31B H 0.6315 0.8384 0.7042 0.108 Uiso 1 1 calc R . . C32 C 0.4886(16) 0.8090(14) 0.6611(8) 0.091(3) Uani 1 1 d U . . H32A H 0.4892 0.8235 0.6309 0.109 Uiso 1 1 calc R . . H32B H 0.4596 0.8527 0.6722 0.109 Uiso 1 1 calc R . . Sb3 Sb 0.12203(18) 0.76832(19) 1.00090(11) 0.0290(10) Uani 0.616(8) 1 d PD A 1 S10 S 0.0184(8) 0.8440(10) 1.0261(4) 0.057(3) Uani 0.616(8) 1 d PDU A 1 S9 S 0.2297(6) 0.8527(4) 0.9832(3) 0.0574(19) Uani 0.616(8) 1 d PDU A 1 S8 S 0.0144(5) 0.7027(5) 0.9337(2) 0.066(2) Uani 0.616(8) 1 d PDU A 1 S7 S 0.2171(6) 0.6722(5) 1.0542(3) 0.079(3) Uani 0.616(8) 1 d PDU A 1 S7' S 0.2424(9) 0.7318(9) 1.0740(4) 0.066(3) Uani 0.384(8) 1 d PDU A 2 S8' S 0.0500(11) 0.6491(8) 0.9642(5) 0.079(3) Uani 0.384(8) 1 d PDU A 2 S9' S 0.1911(12) 0.8396(9) 0.9594(5) 0.067(3) Uani 0.384(8) 1 d PDU A 2 Sb3' Sb 0.1213(6) 0.7665(5) 1.0018(3) 0.079(3) Uani 0.384(8) 1 d PD A 2 S10' S -0.0015(15) 0.8407(19) 1.0131(8) 0.064(4) Uani 0.384(8) 1 d PDU A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.0376(4) 0.0342(4) 0.0367(4) 0.0057(3) 0.0133(3) 0.0028(3) Eu2 0.0393(4) 0.0387(4) 0.0310(4) 0.0004(3) 0.0127(3) -0.0026(3) Eu3 0.0351(4) 0.0324(4) 0.0511(4) 0.0018(3) 0.0156(3) -0.0046(3) Eu4 0.0354(4) 0.0346(4) 0.0439(4) -0.0075(3) 0.0189(3) -0.0044(3) N1 0.071(4) 0.062(4) 0.063(4) -0.001(3) 0.014(3) 0.007(3) N2 0.064(4) 0.060(4) 0.059(3) 0.002(3) 0.015(3) 0.012(3) N3 0.060(3) 0.060(3) 0.056(3) 0.001(3) 0.022(3) 0.002(3) N4 0.063(4) 0.058(4) 0.057(4) 0.006(3) 0.026(3) 0.004(3) N5 0.065(4) 0.061(4) 0.057(4) 0.004(4) 0.023(4) 0.007(4) N6 0.060(4) 0.062(4) 0.057(4) -0.006(4) 0.019(3) -0.001(4) N7 0.054(4) 0.060(4) 0.050(4) -0.003(3) 0.022(3) -0.002(3) N8 0.059(4) 0.054(4) 0.048(3) 0.001(3) 0.024(3) -0.002(3) N9 0.066(3) 0.061(3) 0.053(3) 0.001(3) 0.017(3) 0.006(3) N10 0.068(4) 0.075(4) 0.058(4) -0.004(4) 0.019(4) 0.003(4) N11 0.057(4) 0.074(4) 0.072(4) -0.006(4) 0.030(4) -0.005(4) N12 0.063(4) 0.075(4) 0.087(4) -0.002(4) 0.024(3) -0.005(3) N13 0.066(4) 0.077(4) 0.087(4) 0.006(4) 0.022(4) -0.010(4) N14 0.058(4) 0.076(4) 0.077(4) -0.003(4) 0.030(4) -0.011(4) N15 0.057(4) 0.076(4) 0.068(4) -0.005(4) 0.031(4) -0.006(4) N16 0.069(4) 0.080(4) 0.084(4) 0.001(4) 0.025(4) -0.009(4) N17 0.066(4) 0.078(4) 0.079(4) -0.001(4) 0.026(3) 0.001(3) N18 0.062(4) 0.079(4) 0.074(4) -0.003(4) 0.030(3) -0.008(4) N19 0.074(4) 0.085(4) 0.082(4) -0.012(4) 0.025(4) -0.014(4) N20 0.078(4) 0.091(5) 0.091(4) -0.018(4) 0.023(4) -0.010(4) O1 0.062(3) 0.059(3) 0.050(3) -0.003(3) 0.024(3) 0.000(3) O2 0.057(3) 0.067(4) 0.076(4) 0.001(3) 0.026(3) -0.006(3) O3 0.042(4) 0.039(4) 0.040(4) -0.005(3) 0.016(3) 0.027(3) O4 0.069(4) 0.080(4) 0.089(4) -0.002(4) 0.026(4) 0.006(4) S1 0.062(2) 0.061(2) 0.048(2) 0.0173(18) 0.0087(18) -0.0150(19) S2 0.0516(18) 0.0433(18) 0.0465(18) 0.0022(15) 0.0236(15) 0.0024(15) S3 0.0481(19) 0.063(2) 0.0454(19) 0.0091(17) 0.0154(16) -0.0088(17) S4 0.090(3) 0.117(3) 0.069(3) -0.009(3) 0.036(2) -0.045(3) S5 0.063(2) 0.095(3) 0.063(2) -0.001(2) 0.015(2) -0.015(2) S6 0.048(2) 0.058(2) 0.093(3) 0.021(2) 0.0210(19) -0.0044(17) Sb1 0.0477(7) 0.1591(16) 0.0683(9) 0.0704(10) -0.0037(6) -0.0251(8) Sb2 0.0598(7) 0.0606(7) 0.0319(5) -0.0052(5) 0.0203(5) -0.0107(5) C1 0.076(5) 0.071(5) 0.069(5) -0.003(5) 0.006(5) 0.011(5) C2 0.074(4) 0.070(4) 0.067(4) -0.001(4) 0.008(4) 0.013(4) C3 0.065(4) 0.064(4) 0.064(4) 0.001(4) 0.013(4) 0.012(4) C4 0.061(4) 0.061(4) 0.062(4) 0.001(4) 0.021(4) 0.009(4) C5 0.061(4) 0.063(4) 0.064(4) 0.002(4) 0.024(4) 0.004(4) C6 0.064(4) 0.060(4) 0.059(4) 0.008(4) 0.025(4) -0.001(4) C7 0.066(4) 0.060(4) 0.060(4) 0.009(4) 0.024(4) 0.002(4) C8 0.069(5) 0.059(5) 0.062(4) 0.007(4) 0.023(4) 0.005(4) C9 0.058(4) 0.063(5) 0.057(4) -0.004(4) 0.023(4) 0.002(4) C10 0.056(4) 0.061(4) 0.054(4) 0.002(4) 0.021(4) -0.005(4) C11 0.055(4) 0.059(4) 0.051(4) 0.000(4) 0.024(4) -0.007(4) C12 0.059(4) 0.056(4) 0.051(4) -0.001(4) 0.024(4) -0.005(4) C13 0.062(4) 0.057(4) 0.052(4) 0.000(4) 0.023(4) 0.000(4) C14 0.066(4) 0.058(4) 0.055(4) 0.003(4) 0.018(4) 0.005(4) C15 0.080(5) 0.069(5) 0.061(5) 0.001(5) 0.008(4) 0.005(5) C16 0.079(5) 0.079(5) 0.066(5) -0.004(4) 0.014(4) 0.008(4) C17 0.067(5) 0.077(5) 0.078(5) -0.008(5) 0.028(5) -0.004(5) C18 0.067(4) 0.078(5) 0.086(5) -0.009(4) 0.022(4) 0.001(4) C19 0.070(4) 0.076(5) 0.093(5) -0.004(4) 0.021(4) -0.002(4) C20 0.065(4) 0.075(4) 0.093(4) 0.004(4) 0.023(4) -0.008(4) C21 0.070(4) 0.079(4) 0.090(4) 0.002(4) 0.024(4) -0.011(4) C22 0.066(4) 0.084(4) 0.085(4) 0.003(4) 0.025(4) -0.015(4) C23 0.060(4) 0.083(5) 0.082(5) -0.003(4) 0.029(4) -0.010(4) C24 0.062(5) 0.085(5) 0.075(5) -0.003(5) 0.030(4) -0.006(4) C25 0.079(5) 0.083(5) 0.084(5) 0.002(5) 0.020(5) -0.005(5) C26 0.079(5) 0.087(5) 0.085(5) -0.003(5) 0.021(4) 0.001(4) C27 0.071(4) 0.085(4) 0.081(4) -0.006(4) 0.027(4) 0.002(4) C28 0.071(5) 0.087(5) 0.082(5) -0.006(4) 0.024(4) 0.001(4) C29 0.070(4) 0.085(5) 0.080(4) -0.006(4) 0.024(4) -0.006(4) C30 0.073(4) 0.089(5) 0.082(4) -0.010(4) 0.027(4) -0.016(4) C31 0.081(5) 0.093(5) 0.086(5) -0.016(4) 0.023(4) -0.015(4) C32 0.079(5) 0.087(5) 0.093(5) -0.017(5) 0.020(5) -0.009(5) Sb3 0.0247(14) 0.032(2) 0.029(2) -0.0084(18) 0.0100(14) 0.0033(14) S10 0.050(5) 0.058(4) 0.064(7) -0.019(5) 0.024(4) -0.002(4) S9 0.052(4) 0.053(4) 0.070(5) -0.005(4) 0.027(4) -0.007(3) S8 0.065(4) 0.071(4) 0.059(4) -0.032(3) 0.020(3) -0.011(3) S7 0.074(5) 0.091(6) 0.071(5) 0.036(4) 0.029(4) 0.017(4) S7' 0.064(6) 0.073(6) 0.059(6) 0.006(5) 0.023(5) -0.005(5) S8' 0.079(6) 0.075(6) 0.078(6) -0.028(5) 0.027(5) -0.012(5) S9' 0.076(6) 0.073(6) 0.059(6) -0.003(5) 0.035(5) 0.003(5) Sb3' 0.111(7) 0.065(7) 0.063(7) -0.011(5) 0.035(5) -0.014(5) S10' 0.064(7) 0.072(7) 0.062(8) -0.019(7) 0.032(6) 0.007(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 Eu1 O1 2.278(11) . ? Eu1 N5 2.579(14) . ? Eu1 N1 2.580(14) . ? Eu1 N4 2.612(14) . ? Eu1 N2 2.613(13) . ? Eu1 N3 2.615(14) . ? Eu1 S1 2.803(4) . ? Eu1 S2 2.903(4) . ? Eu1 Sb2 3.7631(16) . ? Eu1 Eu2 4.0221(15) . ? Eu1 H1F 2.7016 . ? Eu2 O1 2.272(11) . ? Eu2 N9 2.576(14) . ? Eu2 N6 2.597(14) . ? Eu2 N10 2.597(14) . ? Eu2 N7 2.602(13) . ? Eu2 N8 2.616(13) . ? Eu2 S3 2.799(4) . ? Eu2 S2 2.927(4) . ? Eu2 Sb2 3.7939(17) . ? Eu2 H1F 2.6954 . ? Eu3 O2 2.293(12) . ? Eu3 N15 2.534(14) . ? Eu3 N11 2.539(15) . ? Eu3 N12 2.569(16) . ? Eu3 N14 2.593(14) . ? Eu3 N13 2.684(16) . ? Eu3 S5 2.831(5) . ? Eu3 S6 2.917(5) . ? Eu3 Sb1 3.7901(19) . ? Eu3 Eu4 3.9988(15) . ? Eu3 H2D 2.6626 . ? Eu4 O2 2.282(11) . ? Eu4 N20 2.557(17) . ? Eu4 N18 2.582(15) . ? Eu4 N17 2.592(16) . ? Eu4 N19 2.608(16) . ? Eu4 N16 2.613(16) . ? Eu4 S4 2.824(6) . ? Eu4 S6 2.892(5) . ? Eu4 Sb1 3.7111(17) . ? Eu4 H2D 2.6529 . ? N1 C1 1.41(2) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? N2 C3 1.43(2) . ? N2 C2 1.48(2) . ? N2 H2 0.9100 . ? N3 C5 1.43(2) . ? N3 C4 1.49(2) . ? N3 H3 0.9100 . ? N4 C7 1.48(2) . ? N4 C6 1.51(2) . ? N4 H4 0.9100 . ? N5 C8 1.48(2) . ? N5 H5A 0.9000 . ? N5 H5B 0.9000 . ? N6 C9 1.49(2) . ? N6 H6A 0.9000 . ? N6 H6B 0.9000 . ? N7 C10 1.46(2) . ? N7 C11 1.49(2) . ? N7 H7 0.9100 . ? N8 C13 1.42(2) . ? N8 C12 1.495(19) . ? N8 H8 0.9100 . ? N9 C14 1.49(2) . ? N9 C15 1.52(2) . ? N9 H9 0.9100 . ? N10 C16 1.42(2) . ? N10 H10A 0.9000 . ? N10 H10B 0.9000 . ? N11 C17 1.46(2) . ? N11 H11A 0.9000 . ? N11 H11B 0.9000 . ? N12 C18 1.44(2) . ? N12 C19 1.57(2) . ? N12 H12 0.9100 . ? N13 C21 1.43(2) . ? N13 C20 1.47(2) . ? N13 H13 0.9100 . ? N14 C22 1.47(2) . ? N14 C23 1.52(2) . ? N14 H14 0.9100 . ? N15 C24 1.47(2) . ? N15 H15A 0.9000 . ? N15 H15B 0.9000 . ? N16 C25 1.49(3) . ? N16 H16A 0.9000 . ? N16 H16B 0.9000 . ? N17 C27 1.39(2) . ? N17 C26 1.46(2) . ? N17 H17 0.9100 . ? N18 C29 1.43(2) . ? N18 C28 1.44(2) . ? N18 H18 0.9100 . ? N19 C31 1.48(3) . ? N19 C30 1.51(2) . ? N19 H19 0.9100 . ? N20 C32 1.55(3) . ? N20 H20A 0.9000 . ? N20 H20B 0.9000 . ? O1 H1F 0.8500 . ? O2 H2D 0.8504 . ? O3 H3E 0.8498 . ? O3 H3C 0.8502 . ? O4 H4E 0.8500 . ? O4 H4F 0.8498 . ? S1 Sb2 2.389(5) . ? S2 Sb2 2.420(4) . ? S3 Sb2 2.395(4) . ? S4 Sb1 2.360(6) . ? S5 Sb1 2.378(6) . ? S6 Sb1 2.437(6) . ? C1 C2 1.38(3) . ? C1 H1C 0.9700 . ? C1 H1D 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.49(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.49(2) . ? C5 H5C 0.9700 . ? C5 H5D 0.9700 . ? C6 H6C 0.9700 . ? C6 H6D 0.9700 . ? C7 C8 1.47(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.52(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10C 0.9700 . ? C10 H10D 0.9700 . ? C11 C12 1.48(2) . ? C11 H11C 0.9700 . ? C11 H11D 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.51(2) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.38(3) . ? C15 H15C 0.9700 . ? C15 H15D 0.9700 . ? C16 H16C 0.9700 . ? C16 H16D 0.9700 . ? C17 C18 1.53(3) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.38(3) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20C 0.9700 . ? C20 H20D 0.9700 . ? C21 C22 1.45(3) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.44(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.42(3) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.40(3) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.49(3) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.47(3) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? Sb3 S8 2.321(4) . ? Sb3 S10 2.321(4) . ? Sb3 S7 2.321(4) . ? Sb3 S9 2.321(4) . ? S7' Sb3' 2.302(7) . ? S8' Sb3' 2.302(7) . ? S9' Sb3' 2.302(7) . ? Sb3' S10' 2.302(7) . ? 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 O1 Eu1 N5 79.7(4) . . ? O1 Eu1 N1 78.3(5) . . ? N5 Eu1 N1 70.8(5) . . ? O1 Eu1 N4 143.8(4) . . ? N5 Eu1 N4 66.4(4) . . ? N1 Eu1 N4 78.7(5) . . ? O1 Eu1 N2 90.2(4) . . ? N5 Eu1 N2 136.6(5) . . ? N1 Eu1 N2 65.8(4) . . ? N4 Eu1 N2 105.3(5) . . ? O1 Eu1 N3 149.2(4) . . ? N5 Eu1 N3 131.1(4) . . ? N1 Eu1 N3 107.9(5) . . ? N4 Eu1 N3 65.6(4) . . ? N2 Eu1 N3 66.8(4) . . ? O1 Eu1 S1 105.0(3) . . ? N5 Eu1 S1 76.3(3) . . ? N1 Eu1 S1 145.8(3) . . ? N4 Eu1 S1 79.8(3) . . ? N2 Eu1 S1 146.6(3) . . ? N3 Eu1 S1 86.8(3) . . ? O1 Eu1 S2 72.7(3) . . ? N5 Eu1 S2 136.1(3) . . ? N1 Eu1 S2 132.7(4) . . ? N4 Eu1 S2 142.0(3) . . ? N2 Eu1 S2 77.7(3) . . ? N3 Eu1 S2 82.2(3) . . ? S1 Eu1 S2 78.80(12) . . ? O1 Eu1 Sb2 83.9(3) . . ? N5 Eu1 Sb2 104.7(3) . . ? N1 Eu1 Sb2 162.2(4) . . ? N4 Eu1 Sb2 115.9(3) . . ? N2 Eu1 Sb2 116.2(3) . . ? N3 Eu1 Sb2 88.2(3) . . ? S1 Eu1 Sb2 39.37(9) . . ? S2 Eu1 Sb2 40.03(8) . . ? O1 Eu1 Eu2 27.8(3) . . ? N5 Eu1 Eu2 96.8(3) . . ? N1 Eu1 Eu2 104.6(4) . . ? N4 Eu1 Eu2 161.2(3) . . ? N2 Eu1 Eu2 92.6(3) . . ? N3 Eu1 Eu2 128.5(3) . . ? S1 Eu1 Eu2 88.15(9) . . ? S2 Eu1 Eu2 46.63(8) . . ? Sb2 Eu1 Eu2 58.21(3) . . ? O1 Eu1 H1F 17.1 . . ? N5 Eu1 H1F 62.8 . . ? N1 Eu1 H1F 71.1 . . ? N4 Eu1 H1F 126.9 . . ? N2 Eu1 H1F 100.7 . . ? N3 Eu1 H1F 165.5 . . ? S1 Eu1 H1F 102.0 . . ? S2 Eu1 H1F 88.2 . . ? Sb2 Eu1 H1F 91.4 . . ? Eu2 Eu1 H1F 41.8 . . ? O1 Eu2 N9 96.2(4) . . ? O1 Eu2 N6 78.7(4) . . ? N9 Eu2 N6 139.0(4) . . ? O1 Eu2 N10 81.4(4) . . ? N9 Eu2 N10 66.1(5) . . ? N6 Eu2 N10 73.0(5) . . ? O1 Eu2 N7 143.1(4) . . ? N9 Eu2 N7 102.3(5) . . ? N6 Eu2 N7 66.4(4) . . ? N10 Eu2 N7 77.6(4) . . ? O1 Eu2 N8 149.5(4) . . ? N9 Eu2 N8 65.3(4) . . ? N6 Eu2 N8 131.3(4) . . ? N10 Eu2 N8 109.7(5) . . ? N7 Eu2 N8 67.1(4) . . ? O1 Eu2 S3 102.9(3) . . ? N9 Eu2 S3 143.0(3) . . ? N6 Eu2 S3 76.4(3) . . ? N10 Eu2 S3 147.6(3) . . ? N7 Eu2 S3 80.7(3) . . ? N8 Eu2 S3 83.0(3) . . ? O1 Eu2 S2 72.2(3) . . ? N9 Eu2 S2 77.8(3) . . ? N6 Eu2 S2 135.7(3) . . ? N10 Eu2 S2 132.2(3) . . ? N7 Eu2 S2 142.7(3) . . ? N8 Eu2 S2 79.9(3) . . ? S3 Eu2 S2 78.33(12) . . ? O1 Eu2 Sb2 83.3(3) . . ? N9 Eu2 Sb2 114.6(3) . . ? N6 Eu2 Sb2 105.3(3) . . ? N10 Eu2 Sb2 164.6(4) . . ? N7 Eu2 Sb2 116.2(3) . . ? N8 Eu2 Sb2 83.2(3) . . ? S3 Eu2 Sb2 39.06(9) . . ? S2 Eu2 Sb2 39.64(8) . . ? O1 Eu2 Eu1 27.9(3) . . ? N9 Eu2 Eu1 97.0(3) . . ? N6 Eu2 Eu1 96.3(3) . . ? N10 Eu2 Eu1 107.3(4) . . ? N7 Eu2 Eu1 160.3(3) . . ? N8 Eu2 Eu1 126.1(3) . . ? S3 Eu2 Eu1 86.23(9) . . ? S2 Eu2 Eu1 46.12(8) . . ? Sb2 Eu2 Eu1 57.47(2) . . ? O1 Eu2 H1F 17.1 . . ? N9 Eu2 H1F 107.0 . . ? N6 Eu2 H1F 61.8 . . ? N10 Eu2 H1F 74.8 . . ? N7 Eu2 H1F 126.2 . . ? N8 Eu2 H1F 166.6 . . ? S3 Eu2 H1F 99.8 . . ? S2 Eu2 H1F 87.8 . . ? Sb2 Eu2 H1F 90.8 . . ? Eu1 Eu2 H1F 41.9 . . ? O2 Eu3 N15 80.6(4) . . ? O2 Eu3 N11 78.0(4) . . ? N15 Eu3 N11 78.6(5) . . ? O2 Eu3 N12 105.4(5) . . ? N15 Eu3 N12 142.1(5) . . ? N11 Eu3 N12 66.7(5) . . ? O2 Eu3 N14 142.9(5) . . ? N15 Eu3 N14 67.5(5) . . ? N11 Eu3 N14 77.5(5) . . ? N12 Eu3 N14 89.8(5) . . ? O2 Eu3 N13 151.4(5) . . ? N15 Eu3 N13 123.4(5) . . ? N11 Eu3 N13 119.1(5) . . ? N12 Eu3 N13 66.5(5) . . ? N14 Eu3 N13 65.8(5) . . ? O2 Eu3 S5 98.0(3) . . ? N15 Eu3 S5 74.2(4) . . ? N11 Eu3 S5 152.8(3) . . ? N12 Eu3 S5 138.9(4) . . ? N14 Eu3 S5 91.3(4) . . ? N13 Eu3 S5 76.7(4) . . ? O2 Eu3 S6 72.3(3) . . ? N15 Eu3 S6 138.3(3) . . ? N11 Eu3 S6 124.0(3) . . ? N12 Eu3 S6 76.9(4) . . ? N14 Eu3 S6 144.8(4) . . ? N13 Eu3 S6 79.1(3) . . ? S5 Eu3 S6 78.82(16) . . ? O2 Eu3 Sb1 84.5(3) . . ? N15 Eu3 Sb1 107.6(3) . . ? N11 Eu3 Sb1 160.3(3) . . ? N12 Eu3 Sb1 110.2(4) . . ? N14 Eu3 Sb1 122.2(4) . . ? N13 Eu3 Sb1 73.8(4) . . ? S5 Eu3 Sb1 38.81(11) . . ? S6 Eu3 Sb1 40.02(12) . . ? O2 Eu3 Eu4 29.0(3) . . ? N15 Eu3 Eu4 97.6(3) . . ? N11 Eu3 Eu4 104.3(3) . . ? N12 Eu3 Eu4 105.0(4) . . ? N14 Eu3 Eu4 164.5(4) . . ? N13 Eu3 Eu4 123.8(3) . . ? S5 Eu3 Eu4 80.29(11) . . ? S6 Eu3 Eu4 46.25(9) . . ? Sb1 Eu3 Eu4 56.83(3) . . ? O2 Eu3 H2D 17.8 . . ? N15 Eu3 H2D 62.8 . . ? N11 Eu3 H2D 76.5 . . ? N12 Eu3 H2D 119.6 . . ? N14 Eu3 H2D 127.2 . . ? N13 Eu3 H2D 163.3 . . ? S5 Eu3 H2D 91.5 . . ? S6 Eu3 H2D 87.1 . . ? Sb1 Eu3 H2D 89.6 . . ? Eu4 Eu3 H2D 41.1 . . ? O2 Eu4 N20 80.7(5) . . ? O2 Eu4 N18 147.2(5) . . ? N20 Eu4 N18 131.7(5) . . ? O2 Eu4 N17 86.6(5) . . ? N20 Eu4 N17 140.7(6) . . ? N18 Eu4 N17 65.3(5) . . ? O2 Eu4 N19 140.5(5) . . ? N20 Eu4 N19 65.6(5) . . ? N18 Eu4 N19 67.7(5) . . ? N17 Eu4 N19 106.2(5) . . ? O2 Eu4 N16 78.1(5) . . ? N20 Eu4 N16 73.2(6) . . ? N18 Eu4 N16 104.4(5) . . ? N17 Eu4 N16 67.7(5) . . ? N19 Eu4 N16 73.1(5) . . ? O2 Eu4 S4 114.3(3) . . ? N20 Eu4 S4 78.1(4) . . ? N18 Eu4 S4 82.0(4) . . ? N17 Eu4 S4 140.3(4) . . ? N19 Eu4 S4 79.4(4) . . ? N16 Eu4 S4 146.4(4) . . ? O2 Eu4 S6 72.9(3) . . ? N20 Eu4 S6 133.0(4) . . ? N18 Eu4 S6 83.7(4) . . ? N17 Eu4 S6 76.3(4) . . ? N19 Eu4 S6 145.9(4) . . ? N16 Eu4 S6 134.6(4) . . ? S4 Eu4 S6 78.39(17) . . ? O2 Eu4 Sb1 86.5(3) . . ? N20 Eu4 Sb1 100.5(4) . . ? N18 Eu4 Sb1 90.8(4) . . ? N17 Eu4 Sb1 115.8(4) . . ? N19 Eu4 Sb1 118.3(4) . . ? N16 Eu4 Sb1 164.1(4) . . ? S4 Eu4 Sb1 39.47(13) . . ? S6 Eu4 Sb1 41.02(12) . . ? O2 Eu4 Eu3 29.2(3) . . ? N20 Eu4 Eu3 94.7(4) . . ? N18 Eu4 Eu3 129.9(4) . . ? N17 Eu4 Eu3 91.7(4) . . ? N19 Eu4 Eu3 159.9(4) . . ? N16 Eu4 Eu3 106.6(4) . . ? S4 Eu4 Eu3 92.74(11) . . ? S6 Eu4 Eu3 46.76(9) . . ? Sb1 Eu4 Eu3 58.75(3) . . ? O2 Eu4 H2D 17.9 . . ? N20 Eu4 H2D 62.9 . . ? N18 Eu4 H2D 164.4 . . ? N17 Eu4 H2D 99.9 . . ? N19 Eu4 H2D 124.0 . . ? N16 Eu4 H2D 72.6 . . ? S4 Eu4 H2D 109.1 . . ? S6 Eu4 H2D 87.8 . . ? Sb1 Eu4 H2D 91.5 . . ? Eu3 Eu4 H2D 41.3 . . ? C1 N1 Eu1 117.7(12) . . ? C1 N1 H1A 107.9 . . ? Eu1 N1 H1A 107.9 . . ? C1 N1 H1B 107.9 . . ? Eu1 N1 H1B 107.9 . . ? H1A N1 H1B 107.2 . . ? C3 N2 C2 111.6(15) . . ? C3 N2 Eu1 112.2(11) . . ? C2 N2 Eu1 109.8(10) . . ? C3 N2 H2 107.7 . . ? C2 N2 H2 107.7 . . ? Eu1 N2 H2 107.7 . . ? C5 N3 C4 112.5(14) . . ? C5 N3 Eu1 114.7(10) . . ? C4 N3 Eu1 110.8(10) . . ? C5 N3 H3 106.0 . . ? C4 N3 H3 106.0 . . ? Eu1 N3 H3 106.0 . . ? C7 N4 C6 111.4(13) . . ? C7 N4 Eu1 110.5(10) . . ? C6 N4 Eu1 111.4(10) . . ? C7 N4 H4 107.8 . . ? C6 N4 H4 107.8 . . ? Eu1 N4 H4 107.8 . . ? C8 N5 Eu1 115.1(10) . . ? C8 N5 H5A 108.5 . . ? Eu1 N5 H5A 108.5 . . ? C8 N5 H5B 108.5 . . ? Eu1 N5 H5B 108.5 . . ? H5A N5 H5B 107.5 . . ? C9 N6 Eu2 115.1(10) . . ? C9 N6 H6A 108.5 . . ? Eu2 N6 H6A 108.5 . . ? C9 N6 H6B 108.5 . . ? Eu2 N6 H6B 108.5 . . ? H6A N6 H6B 107.5 . . ? C10 N7 C11 110.8(12) . . ? C10 N7 Eu2 113.3(10) . . ? C11 N7 Eu2 110.6(9) . . ? C10 N7 H7 107.3 . . ? C11 N7 H7 107.3 . . ? Eu2 N7 H7 107.3 . . ? C13 N8 C12 114.1(13) . . ? C13 N8 Eu2 113.0(10) . . ? C12 N8 Eu2 113.2(9) . . ? C13 N8 H8 105.1 . . ? C12 N8 H8 105.1 . . ? Eu2 N8 H8 105.1 . . ? C14 N9 C15 108.7(14) . . ? C14 N9 Eu2 116.5(10) . . ? C15 N9 Eu2 112.4(10) . . ? C14 N9 H9 106.2 . . ? C15 N9 H9 106.2 . . ? Eu2 N9 H9 106.2 . . ? C16 N10 Eu2 108.4(12) . . ? C16 N10 H10A 110.0 . . ? Eu2 N10 H10A 110.0 . . ? C16 N10 H10B 110.0 . . ? Eu2 N10 H10B 110.0 . . ? H10A N10 H10B 108.4 . . ? C17 N11 Eu3 111.0(11) . . ? C17 N11 H11A 109.4 . . ? Eu3 N11 H11A 109.4 . . ? C17 N11 H11B 109.4 . . ? Eu3 N11 H11B 109.4 . . ? H11A N11 H11B 108.0 . . ? C18 N12 C19 115.3(16) . . ? C18 N12 Eu3 116.5(12) . . ? C19 N12 Eu3 114.4(12) . . ? C18 N12 H12 102.6 . . ? C19 N12 H12 102.6 . . ? Eu3 N12 H12 102.6 . . ? C21 N13 C20 116.4(17) . . ? C21 N13 Eu3 112.6(12) . . ? C20 N13 Eu3 108.5(12) . . ? C21 N13 H13 106.2 . . ? C20 N13 H13 106.2 . . ? Eu3 N13 H13 106.2 . . ? C22 N14 C23 113.5(15) . . ? C22 N14 Eu3 107.9(11) . . ? C23 N14 Eu3 111.6(11) . . ? C22 N14 H14 107.9 . . ? C23 N14 H14 107.9 . . ? Eu3 N14 H14 107.9 . . ? C24 N15 Eu3 115.0(12) . . ? C24 N15 H15A 108.5 . . ? Eu3 N15 H15A 108.5 . . ? C24 N15 H15B 108.5 . . ? Eu3 N15 H15B 108.5 . . ? H15A N15 H15B 107.5 . . ? C25 N16 Eu4 110.7(12) . . ? C25 N16 H16A 109.5 . . ? Eu4 N16 H16A 109.5 . . ? C25 N16 H16B 109.5 . . ? Eu4 N16 H16B 109.5 . . ? H16A N16 H16B 108.1 . . ? C27 N17 C26 114.6(17) . . ? C27 N17 Eu4 116.0(13) . . ? C26 N17 Eu4 115.1(12) . . ? C27 N17 H17 102.8 . . ? C26 N17 H17 102.8 . . ? Eu4 N17 H17 102.8 . . ? C29 N18 C28 110.9(16) . . ? C29 N18 Eu4 113.6(12) . . ? C28 N18 Eu4 114.3(12) . . ? C29 N18 H18 105.8 . . ? C28 N18 H18 105.8 . . ? Eu4 N18 H18 105.8 . . ? C31 N19 C30 111.3(16) . . ? C31 N19 Eu4 110.3(12) . . ? C30 N19 Eu4 108.9(12) . . ? C31 N19 H19 108.8 . . ? C30 N19 H19 108.8 . . ? Eu4 N19 H19 108.8 . . ? C32 N20 Eu4 113.3(12) . . ? C32 N20 H20A 108.9 . . ? Eu4 N20 H20A 108.9 . . ? C32 N20 H20B 108.9 . . ? Eu4 N20 H20B 108.9 . . ? H20A N20 H20B 107.7 . . ? Eu2 O1 Eu1 124.3(5) . . ? Eu2 O1 H1F 111.0 . . ? Eu1 O1 H1F 111.0 . . ? Eu4 O2 Eu3 121.8(5) . . ? Eu4 O2 H2D 106.5 . . ? Eu3 O2 H2D 106.5 . . ? H3E O3 H3C 109.8 . . ? H4E O4 H4F 107.1 . . ? Sb2 S1 Eu1 92.54(13) . . ? Sb2 S2 Eu1 89.51(12) . . ? Sb2 S2 Eu2 89.87(12) . . ? Eu1 S2 Eu2 87.25(10) . . ? Sb2 S3 Eu2 93.52(14) . . ? Sb1 S4 Eu4 90.98(18) . . ? Sb1 S5 Eu3 92.96(19) . . ? Sb1 S6 Eu4 87.83(17) . . ? Sb1 S6 Eu3 89.66(16) . . ? Eu4 S6 Eu3 87.00(13) . . ? S4 Sb1 S5 103.0(2) . . ? S4 Sb1 S6 97.72(18) . . ? S5 Sb1 S6 98.55(17) . . ? S4 Sb1 Eu4 49.54(14) . . ? S5 Sb1 Eu4 92.45(14) . . ? S6 Sb1 Eu4 51.15(11) . . ? S4 Sb1 Eu3 106.61(15) . . ? S5 Sb1 Eu3 48.23(13) . . ? S6 Sb1 Eu3 50.32(11) . . ? Eu4 Sb1 Eu3 64.42(3) . . ? S1 Sb2 S3 103.14(17) . . ? S1 Sb2 S2 97.73(14) . . ? S3 Sb2 S2 97.39(14) . . ? S1 Sb2 Eu1 48.09(10) . . ? S3 Sb2 Eu1 98.40(11) . . ? S2 Sb2 Eu1 50.47(10) . . ? S1 Sb2 Eu2 100.18(12) . . ? S3 Sb2 Eu2 47.42(10) . . ? S2 Sb2 Eu2 50.49(9) . . ? Eu1 Sb2 Eu2 64.31(3) . . ? C2 C1 N1 111.8(17) . . ? C2 C1 H1C 109.2 . . ? N1 C1 H1C 109.2 . . ? C2 C1 H1D 109.2 . . ? N1 C1 H1D 109.2 . . ? H1C C1 H1D 107.9 . . ? C1 C2 N2 118.1(18) . . ? C1 C2 H2A 107.8 . . ? N2 C2 H2A 107.8 . . ? C1 C2 H2B 107.8 . . ? N2 C2 H2B 107.8 . . ? H2A C2 H2B 107.1 . . ? N2 C3 C4 111.0(15) . . ? N2 C3 H3A 109.4 . . ? C4 C3 H3A 109.4 . . ? N2 C3 H3B 109.4 . . ? C4 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? N3 C4 C3 108.8(14) . . ? N3 C4 H4A 109.9 . . ? C3 C4 H4A 109.9 . . ? N3 C4 H4B 109.9 . . ? C3 C4 H4B 109.9 . . ? H4A C4 H4B 108.3 . . ? N3 C5 C6 110.8(14) . . ? N3 C5 H5C 109.5 . . ? C6 C5 H5C 109.5 . . ? N3 C5 H5D 109.5 . . ? C6 C5 H5D 109.5 . . ? H5C C5 H5D 108.1 . . ? C5 C6 N4 107.0(14) . . ? C5 C6 H6C 110.3 . . ? N4 C6 H6C 110.3 . . ? C5 C6 H6D 110.3 . . ? N4 C6 H6D 110.3 . . ? H6C C6 H6D 108.6 . . ? C8 C7 N4 110.0(14) . . ? C8 C7 H7A 109.7 . . ? N4 C7 H7A 109.7 . . ? C8 C7 H7B 109.7 . . ? N4 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C7 C8 N5 111.2(15) . . ? C7 C8 H8A 109.4 . . ? N5 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? N5 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? N6 C9 C10 108.7(13) . . ? N6 C9 H9A 110.0 . . ? C10 C9 H9A 110.0 . . ? N6 C9 H9B 110.0 . . ? C10 C9 H9B 110.0 . . ? H9A C9 H9B 108.3 . . ? N7 C10 C9 110.8(13) . . ? N7 C10 H10C 109.5 . . ? C9 C10 H10C 109.5 . . ? N7 C10 H10D 109.5 . . ? C9 C10 H10D 109.5 . . ? H10C C10 H10D 108.1 . . ? C12 C11 N7 110.0(13) . . ? C12 C11 H11C 109.7 . . ? N7 C11 H11C 109.7 . . ? C12 C11 H11D 109.7 . . ? N7 C11 H11D 109.7 . . ? H11C C11 H11D 108.2 . . ? C11 C12 N8 110.3(13) . . ? C11 C12 H12A 109.6 . . ? N8 C12 H12A 109.6 . . ? C11 C12 H12B 109.6 . . ? N8 C12 H12B 109.6 . . ? H12A C12 H12B 108.1 . . ? N8 C13 C14 109.6(14) . . ? N8 C13 H13A 109.8 . . ? C14 C13 H13A 109.8 . . ? N8 C13 H13B 109.8 . . ? C14 C13 H13B 109.8 . . ? H13A C13 H13B 108.2 . . ? N9 C14 C13 108.7(14) . . ? N9 C14 H14A 109.9 . . ? C13 C14 H14A 109.9 . . ? N9 C14 H14B 109.9 . . ? C13 C14 H14B 109.9 . . ? H14A C14 H14B 108.3 . . ? C16 C15 N9 114.7(17) . . ? C16 C15 H15C 108.6 . . ? N9 C15 H15C 108.6 . . ? C16 C15 H15D 108.6 . . ? N9 C15 H15D 108.6 . . ? H15C C15 H15D 107.6 . . ? C15 C16 N10 112.0(17) . . ? C15 C16 H16C 109.2 . . ? N10 C16 H16C 109.2 . . ? C15 C16 H16D 109.2 . . ? N10 C16 H16D 109.2 . . ? H16C C16 H16D 107.9 . . ? N11 C17 C18 109.3(17) . . ? N11 C17 H17A 109.8 . . ? C18 C17 H17A 109.8 . . ? N11 C17 H17B 109.8 . . ? C18 C17 H17B 109.8 . . ? H17A C17 H17B 108.3 . . ? N12 C18 C17 111.8(17) . . ? N12 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? N12 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? C20 C19 N12 111.2(18) . . ? C20 C19 H19A 109.4 . . ? N12 C19 H19A 109.4 . . ? C20 C19 H19B 109.4 . . ? N12 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C19 C20 N13 113.7(18) . . ? C19 C20 H20C 108.8 . . ? N13 C20 H20C 108.8 . . ? C19 C20 H20D 108.8 . . ? N13 C20 H20D 108.8 . . ? H20C C20 H20D 107.7 . . ? N13 C21 C22 115.2(18) . . ? N13 C21 H21A 108.5 . . ? C22 C21 H21A 108.5 . . ? N13 C21 H21B 108.5 . . ? C22 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C21 C22 N14 112.0(18) . . ? C21 C22 H22A 109.2 . . ? N14 C22 H22A 109.2 . . ? C21 C22 H22B 109.2 . . ? N14 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? C24 C23 N14 113.0(16) . . ? C24 C23 H23A 109.0 . . ? N14 C23 H23A 109.0 . . ? C24 C23 H23B 109.0 . . ? N14 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? C23 C24 N15 110.9(16) . . ? C23 C24 H24A 109.5 . . ? N15 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? N15 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C26 C25 N16 123(2) . . ? C26 C25 H25A 106.5 . . ? N16 C25 H25A 106.5 . . ? C26 C25 H25B 106.5 . . ? N16 C25 H25B 106.5 . . ? H25A C25 H25B 106.5 . . ? C25 C26 N17 111.7(19) . . ? C25 C26 H26A 109.3 . . ? N17 C26 H26A 109.3 . . ? C25 C26 H26B 109.3 . . ? N17 C26 H26B 109.3 . . ? H26A C26 H26B 107.9 . . ? N17 C27 C28 118.0(19) . . ? N17 C27 H27A 107.8 . . ? C28 C27 H27A 107.8 . . ? N17 C27 H27B 107.8 . . ? C28 C27 H27B 107.8 . . ? H27A C27 H27B 107.1 . . ? C27 C28 N18 115.2(18) . . ? C27 C28 H28A 108.5 . . ? N18 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? N18 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? N18 C29 C30 111.9(17) . . ? N18 C29 H29A 109.2 . . ? C30 C29 H29A 109.2 . . ? N18 C29 H29B 109.2 . . ? C30 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? C29 C30 N19 108.9(17) . . ? C29 C30 H30A 109.9 . . ? N19 C30 H30A 109.9 . . ? C29 C30 H30B 109.9 . . ? N19 C30 H30B 109.9 . . ? H30A C30 H30B 108.3 . . ? C32 C31 N19 105.0(18) . . ? C32 C31 H31A 110.8 . . ? N19 C31 H31A 110.8 . . ? C32 C31 H31B 110.8 . . ? N19 C31 H31B 110.8 . . ? H31A C31 H31B 108.8 . . ? C31 C32 N20 104.2(18) . . ? C31 C32 H32A 110.9 . . ? N20 C32 H32A 110.9 . . ? C31 C32 H32B 110.9 . . ? N20 C32 H32B 110.9 . . ? H32A C32 H32B 108.9 . . ? S8 Sb3 S10 105.5(4) . . ? S8 Sb3 S7 108.1(4) . . ? S10 Sb3 S7 114.5(5) . . ? S8 Sb3 S9 110.3(3) . . ? S10 Sb3 S9 109.5(5) . . ? S7 Sb3 S9 109.0(3) . . ? S10' Sb3' S7' 108.7(8) . . ? S10' Sb3' S8' 108.5(9) . . ? S7' Sb3' S8' 107.0(7) . . ? S10' Sb3' S9' 110.0(10) . . ? S7' Sb3' S9' 110.6(6) . . ? S8' Sb3' S9' 111.8(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 N5 Eu1 Eu2 O1 -52.1(7) . . . . ? N1 Eu1 Eu2 O1 19.8(7) . . . . ? N4 Eu1 Eu2 O1 -78.2(11) . . . . ? N2 Eu1 Eu2 O1 85.4(7) . . . . ? N3 Eu1 Eu2 O1 147.5(7) . . . . ? S1 Eu1 Eu2 O1 -128.0(6) . . . . ? S2 Eu1 Eu2 O1 155.7(6) . . . . ? Sb2 Eu1 Eu2 O1 -155.2(6) . . . . ? O1 Eu1 Eu2 N9 -90.1(7) . . . . ? N5 Eu1 Eu2 N9 -142.2(4) . . . . ? N1 Eu1 Eu2 N9 -70.3(5) . . . . ? N4 Eu1 Eu2 N9 -168.3(10) . . . . ? N2 Eu1 Eu2 N9 -4.7(4) . . . . ? N3 Eu1 Eu2 N9 57.5(5) . . . . ? S1 Eu1 Eu2 N9 141.9(3) . . . . ? S2 Eu1 Eu2 N9 65.6(3) . . . . ? Sb2 Eu1 Eu2 N9 114.7(3) . . . . ? O1 Eu1 Eu2 N6 51.0(7) . . . . ? N5 Eu1 Eu2 N6 -1.1(4) . . . . ? N1 Eu1 Eu2 N6 70.8(5) . . . . ? N4 Eu1 Eu2 N6 -27.1(10) . . . . ? N2 Eu1 Eu2 N6 136.4(4) . . . . ? N3 Eu1 Eu2 N6 -161.4(5) . . . . ? S1 Eu1 Eu2 N6 -77.0(3) . . . . ? S2 Eu1 Eu2 N6 -153.3(3) . . . . ? Sb2 Eu1 Eu2 N6 -104.1(3) . . . . ? O1 Eu1 Eu2 N10 -23.1(7) . . . . ? N5 Eu1 Eu2 N10 -75.2(5) . . . . ? N1 Eu1 Eu2 N10 -3.3(5) . . . . ? N4 Eu1 Eu2 N10 -101.2(10) . . . . ? N2 Eu1 Eu2 N10 62.3(5) . . . . ? N3 Eu1 Eu2 N10 124.5(5) . . . . ? S1 Eu1 Eu2 N10 -151.1(4) . . . . ? S2 Eu1 Eu2 N10 132.6(4) . . . . ? Sb2 Eu1 Eu2 N10 -178.2(3) . . . . ? O1 Eu1 Eu2 N7 78.4(10) . . . . ? N5 Eu1 Eu2 N7 26.2(9) . . . . ? N1 Eu1 Eu2 N7 98.1(9) . . . . ? N4 Eu1 Eu2 N7 0.2(13) . . . . ? N2 Eu1 Eu2 N7 163.8(9) . . . . ? N3 Eu1 Eu2 N7 -134.1(9) . . . . ? S1 Eu1 Eu2 N7 -49.7(9) . . . . ? S2 Eu1 Eu2 N7 -126.0(9) . . . . ? Sb2 Eu1 Eu2 N7 -76.8(9) . . . . ? O1 Eu1 Eu2 N8 -154.5(7) . . . . ? N5 Eu1 Eu2 N8 153.4(5) . . . . ? N1 Eu1 Eu2 N8 -134.7(5) . . . . ? N4 Eu1 Eu2 N8 127.3(10) . . . . ? N2 Eu1 Eu2 N8 -69.1(5) . . . . ? N3 Eu1 Eu2 N8 -7.0(5) . . . . ? S1 Eu1 Eu2 N8 77.4(4) . . . . ? S2 Eu1 Eu2 N8 1.1(4) . . . . ? Sb2 Eu1 Eu2 N8 50.3(4) . . . . ? O1 Eu1 Eu2 S3 126.9(6) . . . . ? N5 Eu1 Eu2 S3 74.8(3) . . . . ? N1 Eu1 Eu2 S3 146.7(3) . . . . ? N4 Eu1 Eu2 S3 48.8(10) . . . . ? N2 Eu1 Eu2 S3 -147.7(3) . . . . ? N3 Eu1 Eu2 S3 -85.5(4) . . . . ? S1 Eu1 Eu2 S3 -1.11(14) . . . . ? S2 Eu1 Eu2 S3 -77.41(14) . . . . ? Sb2 Eu1 Eu2 S3 -28.25(10) . . . . ? O1 Eu1 Eu2 S2 -155.7(6) . . . . ? N5 Eu1 Eu2 S2 152.2(3) . . . . ? N1 Eu1 Eu2 S2 -135.9(3) . . . . ? N4 Eu1 Eu2 S2 126.2(10) . . . . ? N2 Eu1 Eu2 S2 -70.3(3) . . . . ? N3 Eu1 Eu2 S2 -8.1(4) . . . . ? S1 Eu1 Eu2 S2 76.30(15) . . . . ? Sb2 Eu1 Eu2 S2 49.17(11) . . . . ? O1 Eu1 Eu2 Sb2 155.2(6) . . . . ? N5 Eu1 Eu2 Sb2 103.1(3) . . . . ? N1 Eu1 Eu2 Sb2 175.0(3) . . . . ? N4 Eu1 Eu2 Sb2 77.0(10) . . . . ? N2 Eu1 Eu2 Sb2 -119.4(3) . . . . ? N3 Eu1 Eu2 Sb2 -57.3(4) . . . . ? S1 Eu1 Eu2 Sb2 27.14(11) . . . . ? S2 Eu1 Eu2 Sb2 -49.17(11) . . . . ? N15 Eu3 Eu4 O2 -54.5(7) . . . . ? N11 Eu3 Eu4 O2 25.6(7) . . . . ? N12 Eu3 Eu4 O2 94.8(7) . . . . ? N14 Eu3 Eu4 O2 -69.2(15) . . . . ? N13 Eu3 Eu4 O2 166.4(8) . . . . ? S5 Eu3 Eu4 O2 -126.9(7) . . . . ? S6 Eu3 Eu4 O2 149.3(7) . . . . ? Sb1 Eu3 Eu4 O2 -160.6(6) . . . . ? O2 Eu3 Eu4 N20 61.2(8) . . . . ? N15 Eu3 Eu4 N20 6.7(5) . . . . ? N11 Eu3 Eu4 N20 86.8(5) . . . . ? N12 Eu3 Eu4 N20 156.0(6) . . . . ? N14 Eu3 Eu4 N20 -8.0(14) . . . . ? N13 Eu3 Eu4 N20 -132.4(6) . . . . ? S5 Eu3 Eu4 N20 -65.7(4) . . . . ? S6 Eu3 Eu4 N20 -149.5(5) . . . . ? Sb1 Eu3 Eu4 N20 -99.4(4) . . . . ? O2 Eu3 Eu4 N18 -138.6(8) . . . . ? N15 Eu3 Eu4 N18 166.9(6) . . . . ? N11 Eu3 Eu4 N18 -113.0(6) . . . . ? N12 Eu3 Eu4 N18 -43.8(6) . . . . ? N14 Eu3 Eu4 N18 152.2(14) . . . . ? N13 Eu3 Eu4 N18 27.7(7) . . . . ? S5 Eu3 Eu4 N18 94.4(5) . . . . ? S6 Eu3 Eu4 N18 10.7(5) . . . . ? Sb1 Eu3 Eu4 N18 60.8(5) . . . . ? O2 Eu3 Eu4 N17 -79.9(7) . . . . ? N15 Eu3 Eu4 N17 -134.4(5) . . . . ? N11 Eu3 Eu4 N17 -54.4(5) . . . . ? N12 Eu3 Eu4 N17 14.9(5) . . . . ? N14 Eu3 Eu4 N17 -149.1(14) . . . . ? N13 Eu3 Eu4 N17 86.4(6) . . . . ? S5 Eu3 Eu4 N17 153.1(4) . . . . ? S6 Eu3 Eu4 N17 69.3(4) . . . . ? Sb1 Eu3 Eu4 N17 119.5(4) . . . . ? O2 Eu3 Eu4 N19 73.2(13) . . . . ? N15 Eu3 Eu4 N19 18.8(12) . . . . ? N11 Eu3 Eu4 N19 98.8(12) . . . . ? N12 Eu3 Eu4 N19 168.1(12) . . . . ? N14 Eu3 Eu4 N19 4.0(18) . . . . ? N13 Eu3 Eu4 N19 -120.4(12) . . . . ? S5 Eu3 Eu4 N19 -53.7(12) . . . . ? S6 Eu3 Eu4 N19 -137.5(12) . . . . ? Sb1 Eu3 Eu4 N19 -87.3(12) . . . . ? O2 Eu3 Eu4 N16 -12.7(7) . . . . ? N15 Eu3 Eu4 N16 -67.2(5) . . . . ? N11 Eu3 Eu4 N16 12.9(5) . . . . ? N12 Eu3 Eu4 N16 82.1(6) . . . . ? N14 Eu3 Eu4 N16 -81.9(14) . . . . ? N13 Eu3 Eu4 N16 153.7(6) . . . . ? S5 Eu3 Eu4 N16 -139.6(4) . . . . ? S6 Eu3 Eu4 N16 136.6(4) . . . . ? Sb1 Eu3 Eu4 N16 -173.3(4) . . . . ? O2 Eu3 Eu4 S4 139.5(7) . . . . ? N15 Eu3 Eu4 S4 85.0(4) . . . . ? N11 Eu3 Eu4 S4 165.1(4) . . . . ? N12 Eu3 Eu4 S4 -125.7(4) . . . . ? N14 Eu3 Eu4 S4 70.3(13) . . . . ? N13 Eu3 Eu4 S4 -54.1(5) . . . . ? S5 Eu3 Eu4 S4 12.54(19) . . . . ? S6 Eu3 Eu4 S4 -71.2(2) . . . . ? Sb1 Eu3 Eu4 S4 -21.10(16) . . . . ? O2 Eu3 Eu4 S6 -149.3(7) . . . . ? N15 Eu3 Eu4 S6 156.2(4) . . . . ? N11 Eu3 Eu4 S6 -123.7(4) . . . . ? N12 Eu3 Eu4 S6 -54.5(4) . . . . ? N14 Eu3 Eu4 S6 141.5(13) . . . . ? N13 Eu3 Eu4 S6 17.1(5) . . . . ? S5 Eu3 Eu4 S6 83.8(2) . . . . ? Sb1 Eu3 Eu4 S6 50.15(16) . . . . ? O2 Eu3 Eu4 Sb1 160.6(6) . . . . ? N15 Eu3 Eu4 Sb1 106.1(3) . . . . ? N11 Eu3 Eu4 Sb1 -173.8(3) . . . . ? N12 Eu3 Eu4 Sb1 -104.6(4) . . . . ? N14 Eu3 Eu4 Sb1 91.4(13) . . . . ? N13 Eu3 Eu4 Sb1 -33.1(5) . . . . ? S5 Eu3 Eu4 Sb1 33.63(13) . . . . ? S6 Eu3 Eu4 Sb1 -50.15(16) . . . . ? O1 Eu1 N1 C1 103.3(15) . . . . ? N5 Eu1 N1 C1 -173.7(16) . . . . ? N4 Eu1 N1 C1 -105.0(15) . . . . ? N2 Eu1 N1 C1 7.7(14) . . . . ? N3 Eu1 N1 C1 -45.4(15) . . . . ? S1 Eu1 N1 C1 -157.1(12) . . . . ? S2 Eu1 N1 C1 50.5(16) . . . . ? Sb2 Eu1 N1 C1 108.2(16) . . . . ? Eu2 Eu1 N1 C1 94.0(15) . . . . ? O1 Eu1 N2 C3 173.1(12) . . . . ? N5 Eu1 N2 C3 -111.8(12) . . . . ? N1 Eu1 N2 C3 -109.8(13) . . . . ? N4 Eu1 N2 C3 -40.0(12) . . . . ? N3 Eu1 N2 C3 14.2(11) . . . . ? S1 Eu1 N2 C3 54.8(15) . . . . ? S2 Eu1 N2 C3 101.0(12) . . . . ? Sb2 Eu1 N2 C3 89.8(12) . . . . ? Eu2 Eu1 N2 C3 145.4(11) . . . . ? O1 Eu1 N2 C2 -62.2(13) . . . . ? N5 Eu1 N2 C2 12.9(16) . . . . ? N1 Eu1 N2 C2 14.9(12) . . . . ? N4 Eu1 N2 C2 84.7(13) . . . . ? N3 Eu1 N2 C2 138.9(13) . . . . ? S1 Eu1 N2 C2 179.5(10) . . . . ? S2 Eu1 N2 C2 -134.3(13) . . . . ? Sb2 Eu1 N2 C2 -145.5(11) . . . . ? Eu2 Eu1 N2 C2 -89.9(12) . . . . ? O1 Eu1 N3 C5 -155.6(10) . . . . ? N5 Eu1 N3 C5 21.4(14) . . . . ? N1 Eu1 N3 C5 -58.4(12) . . . . ? N4 Eu1 N3 C5 9.8(11) . . . . ? N2 Eu1 N3 C5 -111.0(12) . . . . ? S1 Eu1 N3 C5 90.0(11) . . . . ? S2 Eu1 N3 C5 169.2(11) . . . . ? Sb2 Eu1 N3 C5 129.4(11) . . . . ? Eu2 Eu1 N3 C5 175.1(10) . . . . ? O1 Eu1 N3 C4 -26.9(15) . . . . ? N5 Eu1 N3 C4 150.2(10) . . . . ? N1 Eu1 N3 C4 70.3(11) . . . . ? N4 Eu1 N3 C4 138.5(12) . . . . ? N2 Eu1 N3 C4 17.7(10) . . . . ? S1 Eu1 N3 C4 -141.3(11) . . . . ? S2 Eu1 N3 C4 -62.1(10) . . . . ? Sb2 Eu1 N3 C4 -101.9(10) . . . . ? Eu2 Eu1 N3 C4 -56.2(12) . . . . ? O1 Eu1 N4 C7 -45.8(14) . . . . ? N5 Eu1 N4 C7 -23.6(10) . . . . ? N1 Eu1 N4 C7 -97.4(11) . . . . ? N2 Eu1 N4 C7 -158.1(10) . . . . ? N3 Eu1 N4 C7 146.9(12) . . . . ? S1 Eu1 N4 C7 55.8(10) . . . . ? S2 Eu1 N4 C7 112.4(10) . . . . ? Sb2 Eu1 N4 C7 71.9(11) . . . . ? Eu2 Eu1 N4 C7 4.8(18) . . . . ? O1 Eu1 N4 C6 -170.2(9) . . . . ? N5 Eu1 N4 C6 -148.0(11) . . . . ? N1 Eu1 N4 C6 138.2(11) . . . . ? N2 Eu1 N4 C6 77.4(11) . . . . ? N3 Eu1 N4 C6 22.4(10) . . . . ? S1 Eu1 N4 C6 -68.7(10) . . . . ? S2 Eu1 N4 C6 -12.1(13) . . . . ? Sb2 Eu1 N4 C6 -52.5(11) . . . . ? Eu2 Eu1 N4 C6 -119.6(11) . . . . ? O1 Eu1 N5 C8 161.3(12) . . . . ? N1 Eu1 N5 C8 80.2(12) . . . . ? N4 Eu1 N5 C8 -5.6(11) . . . . ? N2 Eu1 N5 C8 82.1(13) . . . . ? N3 Eu1 N5 C8 -17.2(14) . . . . ? S1 Eu1 N5 C8 -90.3(11) . . . . ? S2 Eu1 N5 C8 -147.5(10) . . . . ? Sb2 Eu1 N5 C8 -117.8(11) . . . . ? Eu2 Eu1 N5 C8 -176.7(11) . . . . ? O1 Eu2 N6 C9 -155.4(11) . . . . ? N9 Eu2 N6 C9 -68.9(13) . . . . ? N10 Eu2 N6 C9 -71.0(11) . . . . ? N7 Eu2 N6 C9 12.6(10) . . . . ? N8 Eu2 N6 C9 30.5(13) . . . . ? S3 Eu2 N6 C9 98.3(11) . . . . ? S2 Eu2 N6 C9 155.2(9) . . . . ? Sb2 Eu2 N6 C9 124.9(10) . . . . ? Eu1 Eu2 N6 C9 -177.1(10) . . . . ? O1 Eu2 N7 C10 38.1(13) . . . . ? N9 Eu2 N7 C10 156.6(10) . . . . ? N6 Eu2 N7 C10 18.2(10) . . . . ? N10 Eu2 N7 C10 94.8(11) . . . . ? N8 Eu2 N7 C10 -147.3(11) . . . . ? S3 Eu2 N7 C10 -61.0(10) . . . . ? S2 Eu2 N7 C10 -117.5(10) . . . . ? Sb2 Eu2 N7 C10 -77.9(10) . . . . ? Eu1 Eu2 N7 C10 -11.7(17) . . . . ? O1 Eu2 N7 C11 163.3(9) . . . . ? N9 Eu2 N7 C11 -78.3(10) . . . . ? N6 Eu2 N7 C11 143.3(11) . . . . ? N10 Eu2 N7 C11 -140.0(11) . . . . ? N8 Eu2 N7 C11 -22.2(9) . . . . ? S3 Eu2 N7 C11 64.1(10) . . . . ? S2 Eu2 N7 C11 7.6(13) . . . . ? Sb2 Eu2 N7 C11 47.2(10) . . . . ? Eu1 Eu2 N7 C11 113.4(11) . . . . ? O1 Eu2 N8 C13 33.7(14) . . . . ? N9 Eu2 N8 C13 -23.2(10) . . . . ? N6 Eu2 N8 C13 -157.8(10) . . . . ? N10 Eu2 N8 C13 -73.5(11) . . . . ? N7 Eu2 N8 C13 -139.9(11) . . . . ? S3 Eu2 N8 C13 137.2(10) . . . . ? S2 Eu2 N8 C13 57.9(10) . . . . ? Sb2 Eu2 N8 C13 97.8(10) . . . . ? Eu1 Eu2 N8 C13 57.0(11) . . . . ? O1 Eu2 N8 C12 165.3(9) . . . . ? N9 Eu2 N8 C12 108.4(11) . . . . ? N6 Eu2 N8 C12 -26.2(12) . . . . ? N10 Eu2 N8 C12 58.1(11) . . . . ? N7 Eu2 N8 C12 -8.3(9) . . . . ? S3 Eu2 N8 C12 -91.2(10) . . . . ? S2 Eu2 N8 C12 -170.5(10) . . . . ? Sb2 Eu2 N8 C12 -130.6(10) . . . . ? Eu1 Eu2 N8 C12 -171.4(8) . . . . ? O1 Eu2 N9 C14 -162.7(12) . . . . ? N6 Eu2 N9 C14 117.4(12) . . . . ? N10 Eu2 N9 C14 119.6(13) . . . . ? N7 Eu2 N9 C14 49.3(12) . . . . ? N8 Eu2 N9 C14 -8.0(11) . . . . ? S3 Eu2 N9 C14 -41.6(15) . . . . ? S2 Eu2 N9 C14 -92.4(12) . . . . ? Sb2 Eu2 N9 C14 -77.3(12) . . . . ? Eu1 Eu2 N9 C14 -134.6(12) . . . . ? O1 Eu2 N9 C15 70.9(12) . . . . ? N6 Eu2 N9 C15 -9.0(15) . . . . ? N10 Eu2 N9 C15 -6.8(12) . . . . ? N7 Eu2 N9 C15 -77.0(12) . . . . ? N8 Eu2 N9 C15 -134.4(13) . . . . ? S3 Eu2 N9 C15 -168.0(10) . . . . ? S2 Eu2 N9 C15 141.2(12) . . . . ? Sb2 Eu2 N9 C15 156.4(11) . . . . ? Eu1 Eu2 N9 C15 99.0(12) . . . . ? O1 Eu2 N10 C16 -69.1(13) . . . . ? N9 Eu2 N10 C16 31.7(12) . . . . ? N6 Eu2 N10 C16 -149.8(14) . . . . ? N7 Eu2 N10 C16 141.4(13) . . . . ? N8 Eu2 N10 C16 81.6(13) . . . . ? S3 Eu2 N10 C16 -169.6(10) . . . . ? S2 Eu2 N10 C16 -12.6(15) . . . . ? Sb2 Eu2 N10 C16 -64(2) . . . . ? Eu1 Eu2 N10 C16 -58.4(13) . . . . ? O2 Eu3 N11 C17 82.5(12) . . . . ? N15 Eu3 N11 C17 165.2(12) . . . . ? N12 Eu3 N11 C17 -30.3(11) . . . . ? N14 Eu3 N11 C17 -125.6(13) . . . . ? N13 Eu3 N11 C17 -72.8(13) . . . . ? S5 Eu3 N11 C17 166.7(9) . . . . ? S6 Eu3 N11 C17 23.7(13) . . . . ? Sb1 Eu3 N11 C17 54.7(18) . . . . ? Eu4 Eu3 N11 C17 70.2(12) . . . . ? O2 Eu3 N12 C18 -66.2(14) . . . . ? N15 Eu3 N12 C18 28.3(17) . . . . ? N11 Eu3 N12 C18 3.1(13) . . . . ? N14 Eu3 N12 C18 79.6(14) . . . . ? N13 Eu3 N12 C18 143.0(15) . . . . ? S5 Eu3 N12 C18 171.3(11) . . . . ? S6 Eu3 N12 C18 -133.4(14) . . . . ? Sb1 Eu3 N12 C18 -155.9(13) . . . . ? Eu4 Eu3 N12 C18 -96.2(13) . . . . ? O2 Eu3 N12 C19 155.2(12) . . . . ? N15 Eu3 N12 C19 -110.3(13) . . . . ? N11 Eu3 N12 C19 -135.5(13) . . . . ? N14 Eu3 N12 C19 -59.0(12) . . . . ? N13 Eu3 N12 C19 4.4(11) . . . . ? S5 Eu3 N12 C19 32.7(15) . . . . ? S6 Eu3 N12 C19 88.1(12) . . . . ? Sb1 Eu3 N12 C19 65.5(12) . . . . ? Eu4 Eu3 N12 C19 125.2(12) . . . . ? O2 Eu3 N13 C21 172.6(12) . . . . ? N15 Eu3 N13 C21 29.7(16) . . . . ? N11 Eu3 N13 C21 -65.7(15) . . . . ? N12 Eu3 N13 C21 -108.3(15) . . . . ? N14 Eu3 N13 C21 -7.3(13) . . . . ? S5 Eu3 N13 C21 90.3(14) . . . . ? S6 Eu3 N13 C21 171.3(14) . . . . ? Sb1 Eu3 N13 C21 130.4(14) . . . . ? Eu4 Eu3 N13 C21 158.8(12) . . . . ? O2 Eu3 N13 C20 -57.1(17) . . . . ? N15 Eu3 N13 C20 160.0(11) . . . . ? N11 Eu3 N13 C20 64.5(13) . . . . ? N12 Eu3 N13 C20 21.9(11) . . . . ? N14 Eu3 N13 C20 123.0(13) . . . . ? S5 Eu3 N13 C20 -139.4(12) . . . . ? S6 Eu3 N13 C20 -58.5(11) . . . . ? Sb1 Eu3 N13 C20 -99.3(12) . . . . ? Eu4 Eu3 N13 C20 -70.9(13) . . . . ? O2 Eu3 N14 C22 -148.0(12) . . . . ? N15 Eu3 N14 C22 -115.2(13) . . . . ? N11 Eu3 N14 C22 162.2(13) . . . . ? N12 Eu3 N14 C22 96.1(13) . . . . ? N13 Eu3 N14 C22 31.9(12) . . . . ? S5 Eu3 N14 C22 -42.9(12) . . . . ? S6 Eu3 N14 C22 29.4(16) . . . . ? Sb1 Eu3 N14 C22 -17.9(14) . . . . ? Eu4 Eu3 N14 C22 -99.3(17) . . . . ? O2 Eu3 N14 C23 -22.6(16) . . . . ? N15 Eu3 N14 C23 10.2(11) . . . . ? N11 Eu3 N14 C23 -72.4(12) . . . . ? N12 Eu3 N14 C23 -138.6(12) . . . . ? N13 Eu3 N14 C23 157.3(14) . . . . ? S5 Eu3 N14 C23 82.5(12) . . . . ? S6 Eu3 N14 C23 154.8(10) . . . . ? Sb1 Eu3 N14 C23 107.4(11) . . . . ? Eu4 Eu3 N14 C23 26(2) . . . . ? O2 Eu3 N15 C24 177.5(13) . . . . ? N11 Eu3 N15 C24 97.9(13) . . . . ? N12 Eu3 N15 C24 74.4(15) . . . . ? N14 Eu3 N15 C24 16.9(12) . . . . ? N13 Eu3 N15 C24 -19.5(14) . . . . ? S5 Eu3 N15 C24 -81.3(12) . . . . ? S6 Eu3 N15 C24 -133.0(11) . . . . ? Sb1 Eu3 N15 C24 -101.4(12) . . . . ? Eu4 Eu3 N15 C24 -158.9(12) . . . . ? O2 Eu4 N16 C25 -88.6(13) . . . . ? N20 Eu4 N16 C25 -172.4(14) . . . . ? N18 Eu4 N16 C25 57.8(13) . . . . ? N17 Eu4 N16 C25 2.6(12) . . . . ? N19 Eu4 N16 C25 118.7(13) . . . . ? S4 Eu4 N16 C25 155.1(10) . . . . ? S6 Eu4 N16 C25 -37.6(15) . . . . ? Sb1 Eu4 N16 C25 -103.7(17) . . . . ? Eu3 Eu4 N16 C25 -82.3(13) . . . . ? O2 Eu4 N17 C27 -164.9(15) . . . . ? N20 Eu4 N17 C27 124.2(15) . . . . ? N18 Eu4 N17 C27 -2.3(14) . . . . ? N19 Eu4 N17 C27 53.1(16) . . . . ? N16 Eu4 N17 C27 116.6(15) . . . . ? S4 Eu4 N17 C27 -39.8(17) . . . . ? S6 Eu4 N17 C27 -91.6(15) . . . . ? Sb1 Eu4 N17 C27 -80.4(15) . . . . ? Eu3 Eu4 N17 C27 -136.2(14) . . . . ? O2 Eu4 N17 C26 57.5(14) . . . . ? N20 Eu4 N17 C26 -13.4(18) . . . . ? N18 Eu4 N17 C26 -139.9(15) . . . . ? N19 Eu4 N17 C26 -84.5(14) . . . . ? N16 Eu4 N17 C26 -21.0(13) . . . . ? S4 Eu4 N17 C26 -177.5(11) . . . . ? S6 Eu4 N17 C26 130.7(14) . . . . ? Sb1 Eu4 N17 C26 142.0(13) . . . . ? Eu3 Eu4 N17 C26 86.2(14) . . . . ? O2 Eu4 N18 C29 145.6(12) . . . . ? N20 Eu4 N18 C29 -24.9(16) . . . . ? N17 Eu4 N18 C29 112.1(14) . . . . ? N19 Eu4 N18 C29 -9.2(13) . . . . ? N16 Eu4 N18 C29 55.3(14) . . . . ? S4 Eu4 N18 C29 -91.0(13) . . . . ? S6 Eu4 N18 C29 -170.1(13) . . . . ? Sb1 Eu4 N18 C29 -129.6(13) . . . . ? Eu3 Eu4 N18 C29 -177.9(11) . . . . ? O2 Eu4 N18 C28 17.0(18) . . . . ? N20 Eu4 N18 C28 -153.4(13) . . . . ? N17 Eu4 N18 C28 -16.5(13) . . . . ? N19 Eu4 N18 C28 -137.8(15) . . . . ? N16 Eu4 N18 C28 -73.2(14) . . . . ? S4 Eu4 N18 C28 140.4(14) . . . . ? S6 Eu4 N18 C28 61.3(13) . . . . ? Sb1 Eu4 N18 C28 101.8(14) . . . . ? Eu3 Eu4 N18 C28 53.5(15) . . . . ? O2 Eu4 N19 C31 57.4(16) . . . . ? N20 Eu4 N19 C31 23.4(13) . . . . ? N18 Eu4 N19 C31 -143.8(15) . . . . ? N17 Eu4 N19 C31 162.2(13) . . . . ? N16 Eu4 N19 C31 102.3(14) . . . . ? S4 Eu4 N19 C31 -58.2(13) . . . . ? S6 Eu4 N19 C31 -108.4(13) . . . . ? Sb1 Eu4 N19 C31 -65.6(14) . . . . ? Eu3 Eu4 N19 C31 10(2) . . . . ? O2 Eu4 N19 C30 179.8(11) . . . . ? N20 Eu4 N19 C30 145.8(14) . . . . ? N18 Eu4 N19 C30 -21.4(12) . . . . ? N17 Eu4 N19 C30 -75.3(13) . . . . ? N16 Eu4 N19 C30 -135.3(13) . . . . ? S4 Eu4 N19 C30 64.2(12) . . . . ? S6 Eu4 N19 C30 14.1(17) . . . . ? Sb1 Eu4 N19 C30 56.8(13) . . . . ? Eu3 Eu4 N19 C30 132.7(12) . . . . ? O2 Eu4 N20 C32 -145.7(14) . . . . ? N18 Eu4 N20 C32 29.0(17) . . . . ? N17 Eu4 N20 C32 -72.9(16) . . . . ? N19 Eu4 N20 C32 13.1(13) . . . . ? N16 Eu4 N20 C32 -65.5(14) . . . . ? S4 Eu4 N20 C32 96.8(13) . . . . ? S6 Eu4 N20 C32 158.3(11) . . . . ? Sb1 Eu4 N20 C32 129.6(13) . . . . ? Eu3 Eu4 N20 C32 -171.4(13) . . . . ? N9 Eu2 O1 Eu1 93.2(6) . . . . ? N6 Eu2 O1 Eu1 -128.0(6) . . . . ? N10 Eu2 O1 Eu1 157.8(7) . . . . ? N7 Eu2 O1 Eu1 -146.6(6) . . . . ? N8 Eu2 O1 Eu1 43.3(11) . . . . ? S3 Eu2 O1 Eu1 -54.9(6) . . . . ? S2 Eu2 O1 Eu1 18.2(4) . . . . ? Sb2 Eu2 O1 Eu1 -20.9(5) . . . . ? N5 Eu1 O1 Eu2 127.2(6) . . . . ? N1 Eu1 O1 Eu2 -160.5(7) . . . . ? N4 Eu1 O1 Eu2 147.8(6) . . . . ? N2 Eu1 O1 Eu2 -95.3(6) . . . . ? N3 Eu1 O1 Eu2 -55.0(10) . . . . ? S1 Eu1 O1 Eu2 54.6(6) . . . . ? S2 Eu1 O1 Eu2 -18.3(5) . . . . ? Sb2 Eu1 O1 Eu2 21.0(5) . . . . ? N20 Eu4 O2 Eu3 -117.7(7) . . . . ? N18 Eu4 O2 Eu3 69.5(11) . . . . ? N17 Eu4 O2 Eu3 99.6(7) . . . . ? N19 Eu4 O2 Eu3 -148.8(7) . . . . ? N16 Eu4 O2 Eu3 167.6(7) . . . . ? S4 Eu4 O2 Eu3 -45.4(7) . . . . ? S6 Eu4 O2 Eu3 22.9(5) . . . . ? Sb1 Eu4 O2 Eu3 -16.5(5) . . . . ? N15 Eu3 O2 Eu4 125.1(7) . . . . ? N11 Eu3 O2 Eu4 -154.7(7) . . . . ? N12 Eu3 O2 Eu4 -93.3(7) . . . . ? N14 Eu3 O2 Eu4 155.6(6) . . . . ? N13 Eu3 O2 Eu4 -24.2(14) . . . . ? S5 Eu3 O2 Eu4 52.7(6) . . . . ? S6 Eu3 O2 Eu4 -22.8(5) . . . . ? Sb1 Eu3 O2 Eu4 16.2(5) . . . . ? O1 Eu1 S1 Sb2 -60.1(3) . . . . ? N5 Eu1 S1 Sb2 -135.2(4) . . . . ? N1 Eu1 S1 Sb2 -151.3(7) . . . . ? N4 Eu1 S1 Sb2 156.8(3) . . . . ? N2 Eu1 S1 Sb2 54.3(7) . . . . ? N3 Eu1 S1 Sb2 91.0(3) . . . . ? S2 Eu1 S1 Sb2 8.37(13) . . . . ? Eu2 Eu1 S1 Sb2 -37.68(13) . . . . ? O1 Eu1 S2 Sb2 101.5(3) . . . . ? N5 Eu1 S2 Sb2 48.0(5) . . . . ? N1 Eu1 S2 Sb2 156.3(5) . . . . ? N4 Eu1 S2 Sb2 -65.1(5) . . . . ? N2 Eu1 S2 Sb2 -164.3(4) . . . . ? N3 Eu1 S2 Sb2 -96.5(3) . . . . ? S1 Eu1 S2 Sb2 -8.26(13) . . . . ? Eu2 Eu1 S2 Sb2 89.89(12) . . . . ? O1 Eu1 S2 Eu2 11.6(3) . . . . ? N5 Eu1 S2 Eu2 -41.9(5) . . . . ? N1 Eu1 S2 Eu2 66.4(5) . . . . ? N4 Eu1 S2 Eu2 -155.0(5) . . . . ? N2 Eu1 S2 Eu2 105.8(3) . . . . ? N3 Eu1 S2 Eu2 173.6(3) . . . . ? S1 Eu1 S2 Eu2 -98.15(13) . . . . ? Sb2 Eu1 S2 Eu2 -89.89(12) . . . . ? O1 Eu2 S2 Sb2 -101.2(3) . . . . ? N9 Eu2 S2 Sb2 158.1(3) . . . . ? N6 Eu2 S2 Sb2 -49.7(5) . . . . ? N10 Eu2 S2 Sb2 -161.1(5) . . . . ? N7 Eu2 S2 Sb2 63.7(5) . . . . ? N8 Eu2 S2 Sb2 91.4(3) . . . . ? S3 Eu2 S2 Sb2 6.55(12) . . . . ? Eu1 Eu2 S2 Sb2 -89.51(12) . . . . ? O1 Eu2 S2 Eu1 -11.7(3) . . . . ? N9 Eu2 S2 Eu1 -112.4(3) . . . . ? N6 Eu2 S2 Eu1 39.8(5) . . . . ? N10 Eu2 S2 Eu1 -71.6(5) . . . . ? N7 Eu2 S2 Eu1 153.2(5) . . . . ? N8 Eu2 S2 Eu1 -179.1(3) . . . . ? S3 Eu2 S2 Eu1 96.06(12) . . . . ? Sb2 Eu2 S2 Eu1 89.51(12) . . . . ? O1 Eu2 S3 Sb2 61.9(3) . . . . ? N9 Eu2 S3 Sb2 -57.3(6) . . . . ? N6 Eu2 S3 Sb2 136.7(3) . . . . ? N10 Eu2 S3 Sb2 156.1(7) . . . . ? N7 Eu2 S3 Sb2 -155.6(3) . . . . ? N8 Eu2 S3 Sb2 -87.7(3) . . . . ? S2 Eu2 S3 Sb2 -6.63(12) . . . . ? Eu1 Eu2 S3 Sb2 39.29(11) . . . . ? O2 Eu4 S4 Sb1 49.3(4) . . . . ? N20 Eu4 S4 Sb1 123.2(4) . . . . ? N18 Eu4 S4 Sb1 -101.0(4) . . . . ? N17 Eu4 S4 Sb1 -67.0(6) . . . . ? N19 Eu4 S4 Sb1 -169.7(4) . . . . ? N16 Eu4 S4 Sb1 154.9(7) . . . . ? S6 Eu4 S4 Sb1 -15.81(17) . . . . ? Eu3 Eu4 S4 Sb1 28.95(18) . . . . ? O2 Eu3 S5 Sb1 -70.8(3) . . . . ? N15 Eu3 S5 Sb1 -148.5(4) . . . . ? N11 Eu3 S5 Sb1 -150.1(7) . . . . ? N12 Eu3 S5 Sb1 54.1(6) . . . . ? N14 Eu3 S5 Sb1 145.3(4) . . . . ? N13 Eu3 S5 Sb1 80.6(4) . . . . ? S6 Eu3 S5 Sb1 -0.66(16) . . . . ? Eu4 Eu3 S5 Sb1 -47.72(14) . . . . ? O2 Eu4 S6 Sb1 -104.9(3) . . . . ? N20 Eu4 S6 Sb1 -46.0(6) . . . . ? N18 Eu4 S6 Sb1 98.4(4) . . . . ? N17 Eu4 S6 Sb1 164.5(4) . . . . ? N19 Eu4 S6 Sb1 65.7(7) . . . . ? N16 Eu4 S6 Sb1 -157.5(5) . . . . ? S4 Eu4 S6 Sb1 15.31(16) . . . . ? Eu3 Eu4 S6 Sb1 -89.77(15) . . . . ? O2 Eu4 S6 Eu3 -15.1(3) . . . . ? N20 Eu4 S6 Eu3 43.8(6) . . . . ? N18 Eu4 S6 Eu3 -171.8(4) . . . . ? N17 Eu4 S6 Eu3 -105.7(4) . . . . ? N19 Eu4 S6 Eu3 155.5(7) . . . . ? N16 Eu4 S6 Eu3 -67.8(5) . . . . ? S4 Eu4 S6 Eu3 105.08(17) . . . . ? Sb1 Eu4 S6 Eu3 89.77(15) . . . . ? O2 Eu3 S6 Sb1 102.9(3) . . . . ? N15 Eu3 S6 Sb1 51.0(5) . . . . ? N11 Eu3 S6 Sb1 164.3(4) . . . . ? N12 Eu3 S6 Sb1 -145.9(4) . . . . ? N14 Eu3 S6 Sb1 -75.4(7) . . . . ? N13 Eu3 S6 Sb1 -77.7(4) . . . . ? S5 Eu3 S6 Sb1 0.65(15) . . . . ? Eu4 Eu3 S6 Sb1 87.84(16) . . . . ? O2 Eu3 S6 Eu4 15.1(3) . . . . ? N15 Eu3 S6 Eu4 -36.9(5) . . . . ? N11 Eu3 S6 Eu4 76.5(4) . . . . ? N12 Eu3 S6 Eu4 126.2(4) . . . . ? N14 Eu3 S6 Eu4 -163.3(6) . . . . ? N13 Eu3 S6 Eu4 -165.6(4) . . . . ? S5 Eu3 S6 Eu4 -87.19(16) . . . . ? Sb1 Eu3 S6 Eu4 -87.84(16) . . . . ? Eu4 S4 Sb1 S5 -82.0(2) . . . . ? Eu4 S4 Sb1 S6 18.6(2) . . . . ? Eu4 S4 Sb1 Eu3 -32.16(19) . . . . ? Eu3 S5 Sb1 S4 100.82(19) . . . . ? Eu3 S5 Sb1 S6 0.79(19) . . . . ? Eu3 S5 Sb1 Eu4 51.86(14) . . . . ? Eu4 S6 Sb1 S4 -18.2(2) . . . . ? Eu3 S6 Sb1 S4 -105.21(19) . . . . ? Eu4 S6 Sb1 S5 86.24(17) . . . . ? Eu3 S6 Sb1 S5 -0.76(18) . . . . ? Eu3 S6 Sb1 Eu4 -87.01(12) . . . . ? Eu4 S6 Sb1 Eu3 87.01(12) . . . . ? O2 Eu4 Sb1 S4 -136.2(4) . . . . ? N20 Eu4 Sb1 S4 -56.3(4) . . . . ? N18 Eu4 Sb1 S4 76.5(4) . . . . ? N17 Eu4 Sb1 S4 139.2(4) . . . . ? N19 Eu4 Sb1 S4 11.5(5) . . . . ? N16 Eu4 Sb1 S4 -121.4(14) . . . . ? S6 Eu4 Sb1 S4 156.0(3) . . . . ? Eu3 Eu4 Sb1 S4 -145.6(2) . . . . ? O2 Eu4 Sb1 S5 -31.2(3) . . . . ? N20 Eu4 Sb1 S5 48.6(4) . . . . ? N18 Eu4 Sb1 S5 -178.5(4) . . . . ? N17 Eu4 Sb1 S5 -115.8(4) . . . . ? N19 Eu4 Sb1 S5 116.5(5) . . . . ? N16 Eu4 Sb1 S5 -16.4(14) . . . . ? S4 Eu4 Sb1 S5 105.0(3) . . . . ? S6 Eu4 Sb1 S5 -99.0(2) . . . . ? Eu3 Eu4 Sb1 S5 -40.57(14) . . . . ? O2 Eu4 Sb1 S6 67.8(3) . . . . ? N20 Eu4 Sb1 S6 147.7(4) . . . . ? N18 Eu4 Sb1 S6 -79.5(4) . . . . ? N17 Eu4 Sb1 S6 -16.8(4) . . . . ? N19 Eu4 Sb1 S6 -144.5(5) . . . . ? N16 Eu4 Sb1 S6 82.6(14) . . . . ? S4 Eu4 Sb1 S6 -156.0(3) . . . . ? Eu3 Eu4 Sb1 S6 58.44(14) . . . . ? O2 Eu4 Sb1 Eu3 9.3(3) . . . . ? N20 Eu4 Sb1 Eu3 89.2(4) . . . . ? N18 Eu4 Sb1 Eu3 -138.0(4) . . . . ? N17 Eu4 Sb1 Eu3 -75.2(4) . . . . ? N19 Eu4 Sb1 Eu3 157.0(4) . . . . ? N16 Eu4 Sb1 Eu3 24.2(14) . . . . ? S4 Eu4 Sb1 Eu3 145.6(2) . . . . ? S6 Eu4 Sb1 Eu3 -58.44(14) . . . . ? O2 Eu3 Sb1 S4 17.4(4) . . . . ? N15 Eu3 Sb1 S4 -60.9(4) . . . . ? N11 Eu3 Sb1 S4 44.7(10) . . . . ? N12 Eu3 Sb1 S4 121.8(4) . . . . ? N14 Eu3 Sb1 S4 -135.0(5) . . . . ? N13 Eu3 Sb1 S4 178.5(4) . . . . ? S5 Eu3 Sb1 S4 -92.7(3) . . . . ? S6 Eu3 Sb1 S4 86.3(2) . . . . ? Eu4 Eu3 Sb1 S4 26.68(17) . . . . ? O2 Eu3 Sb1 S5 110.1(4) . . . . ? N15 Eu3 Sb1 S5 31.8(4) . . . . ? N11 Eu3 Sb1 S5 137.4(10) . . . . ? N12 Eu3 Sb1 S5 -145.5(4) . . . . ? N14 Eu3 Sb1 S5 -42.2(5) . . . . ? N13 Eu3 Sb1 S5 -88.8(4) . . . . ? S6 Eu3 Sb1 S5 179.0(2) . . . . ? Eu4 Eu3 Sb1 S5 119.4(2) . . . . ? O2 Eu3 Sb1 S6 -68.9(3) . . . . ? N15 Eu3 Sb1 S6 -147.2(4) . . . . ? N11 Eu3 Sb1 S6 -41.6(10) . . . . ? N12 Eu3 Sb1 S6 35.6(4) . . . . ? N14 Eu3 Sb1 S6 138.8(4) . . . . ? N13 Eu3 Sb1 S6 92.2(4) . . . . ? S5 Eu3 Sb1 S6 -179.0(2) . . . . ? Eu4 Eu3 Sb1 S6 -59.58(14) . . . . ? O2 Eu3 Sb1 Eu4 -9.3(3) . . . . ? N15 Eu3 Sb1 Eu4 -87.6(3) . . . . ? N11 Eu3 Sb1 Eu4 18.0(10) . . . . ? N12 Eu3 Sb1 Eu4 95.1(4) . . . . ? N14 Eu3 Sb1 Eu4 -161.7(4) . . . . ? N13 Eu3 Sb1 Eu4 151.8(4) . . . . ? S5 Eu3 Sb1 Eu4 -119.4(2) . . . . ? S6 Eu3 Sb1 Eu4 59.58(14) . . . . ? Eu1 S1 Sb2 S3 89.54(15) . . . . ? Eu1 S1 Sb2 S2 -9.95(16) . . . . ? Eu1 S1 Sb2 Eu2 41.15(13) . . . . ? Eu2 S3 Sb2 S1 -91.84(15) . . . . ? Eu2 S3 Sb2 S2 7.93(15) . . . . ? Eu2 S3 Sb2 Eu1 -43.05(12) . . . . ? Eu1 S2 Sb2 S1 9.60(15) . . . . ? Eu2 S2 Sb2 S1 96.85(15) . . . . ? Eu1 S2 Sb2 S3 -94.81(14) . . . . ? Eu2 S2 Sb2 S3 -7.56(14) . . . . ? Eu2 S2 Sb2 Eu1 87.25(10) . . . . ? Eu1 S2 Sb2 Eu2 -87.25(10) . . . . ? O1 Eu1 Sb2 S1 122.7(3) . . . . ? N5 Eu1 Sb2 S1 45.0(4) . . . . ? N1 Eu1 Sb2 S1 117.9(11) . . . . ? N4 Eu1 Sb2 S1 -25.6(4) . . . . ? N2 Eu1 Sb2 S1 -150.1(4) . . . . ? N3 Eu1 Sb2 S1 -87.2(3) . . . . ? S2 Eu1 Sb2 S1 -167.2(2) . . . . ? Eu2 Eu1 Sb2 S1 134.05(17) . . . . ? O1 Eu1 Sb2 S3 22.5(3) . . . . ? N5 Eu1 Sb2 S3 -55.1(3) . . . . ? N1 Eu1 Sb2 S3 17.7(11) . . . . ? N4 Eu1 Sb2 S3 -125.7(3) . . . . ? N2 Eu1 Sb2 S3 109.8(4) . . . . ? N3 Eu1 Sb2 S3 172.7(3) . . . . ? S1 Eu1 Sb2 S3 -100.1(2) . . . . ? S2 Eu1 Sb2 S3 92.68(16) . . . . ? Eu2 Eu1 Sb2 S3 33.90(11) . . . . ? O1 Eu1 Sb2 S2 -70.1(3) . . . . ? N5 Eu1 Sb2 S2 -147.8(3) . . . . ? N1 Eu1 Sb2 S2 -74.9(11) . . . . ? N4 Eu1 Sb2 S2 141.6(4) . . . . ? N2 Eu1 Sb2 S2 17.1(4) . . . . ? N3 Eu1 Sb2 S2 80.0(3) . . . . ? S1 Eu1 Sb2 S2 167.2(2) . . . . ? Eu2 Eu1 Sb2 S2 -58.78(12) . . . . ? O1 Eu1 Sb2 Eu2 -11.4(3) . . . . ? N5 Eu1 Sb2 Eu2 -89.0(3) . . . . ? N1 Eu1 Sb2 Eu2 -16.2(11) . . . . ? N4 Eu1 Sb2 Eu2 -159.6(3) . . . . ? N2 Eu1 Sb2 Eu2 75.9(4) . . . . ? N3 Eu1 Sb2 Eu2 138.8(3) . . . . ? S1 Eu1 Sb2 Eu2 -134.05(17) . . . . ? S2 Eu1 Sb2 Eu2 58.78(12) . . . . ? O1 Eu2 Sb2 S1 -21.5(3) . . . . ? N9 Eu2 Sb2 S1 -115.3(4) . . . . ? N6 Eu2 Sb2 S1 54.8(3) . . . . ? N10 Eu2 Sb2 S1 -26.5(13) . . . . ? N7 Eu2 Sb2 S1 125.6(4) . . . . ? N8 Eu2 Sb2 S1 -174.1(3) . . . . ? S3 Eu2 Sb2 S1 98.54(19) . . . . ? S2 Eu2 Sb2 S1 -91.66(17) . . . . ? Eu1 Eu2 Sb2 S1 -32.92(12) . . . . ? O1 Eu2 Sb2 S3 -120.1(3) . . . . ? N9 Eu2 Sb2 S3 146.2(4) . . . . ? N6 Eu2 Sb2 S3 -43.7(3) . . . . ? N10 Eu2 Sb2 S3 -125.1(13) . . . . ? N7 Eu2 Sb2 S3 27.1(4) . . . . ? N8 Eu2 Sb2 S3 87.3(3) . . . . ? S2 Eu2 Sb2 S3 169.79(19) . . . . ? Eu1 Eu2 Sb2 S3 -131.46(15) . . . . ? O1 Eu2 Sb2 S2 70.2(3) . . . . ? N9 Eu2 Sb2 S2 -23.6(4) . . . . ? N6 Eu2 Sb2 S2 146.5(3) . . . . ? N10 Eu2 Sb2 S2 65.2(13) . . . . ? N7 Eu2 Sb2 S2 -142.7(4) . . . . ? N8 Eu2 Sb2 S2 -82.5(3) . . . . ? S3 Eu2 Sb2 S2 -169.79(19) . . . . ? Eu1 Eu2 Sb2 S2 58.75(12) . . . . ? O1 Eu2 Sb2 Eu1 11.4(3) . . . . ? N9 Eu2 Sb2 Eu1 -82.4(4) . . . . ? N6 Eu2 Sb2 Eu1 87.7(3) . . . . ? N10 Eu2 Sb2 Eu1 6.4(13) . . . . ? N7 Eu2 Sb2 Eu1 158.5(3) . . . . ? N8 Eu2 Sb2 Eu1 -141.2(3) . . . . ? S3 Eu2 Sb2 Eu1 131.46(15) . . . . ? S2 Eu2 Sb2 Eu1 -58.75(12) . . . . ? Eu1 N1 C1 C2 -31(2) . . . . ? N1 C1 C2 N2 49(3) . . . . ? C3 N2 C2 C1 85(2) . . . . ? Eu1 N2 C2 C1 -40(2) . . . . ? C2 N2 C3 C4 -169.3(15) . . . . ? Eu1 N2 C3 C4 -45.6(17) . . . . ? C5 N3 C4 C3 82.3(18) . . . . ? Eu1 N3 C4 C3 -47.5(16) . . . . ? N2 C3 C4 N3 64(2) . . . . ? C4 N3 C5 C6 -169.4(14) . . . . ? Eu1 N3 C5 C6 -41.6(17) . . . . ? N3 C5 C6 N4 62.1(18) . . . . ? C7 N4 C6 C5 -175.6(14) . . . . ? Eu1 N4 C6 C5 -51.7(15) . . . . ? C6 N4 C7 C8 176.0(15) . . . . ? Eu1 N4 C7 C8 51.5(16) . . . . ? N4 C7 C8 N5 -57.9(19) . . . . ? Eu1 N5 C8 C7 34.7(17) . . . . ? Eu2 N6 C9 C10 -40.3(16) . . . . ? C11 N7 C10 C9 -171.8(13) . . . . ? Eu2 N7 C10 C9 -46.8(15) . . . . ? N6 C9 C10 N7 57.7(18) . . . . ? C10 N7 C11 C12 178.5(13) . . . . ? Eu2 N7 C11 C12 52.0(14) . . . . ? N7 C11 C12 N8 -61.0(17) . . . . ? C13 N8 C12 C11 169.5(13) . . . . ? Eu2 N8 C12 C11 38.4(15) . . . . ? C12 N8 C13 C14 -79.8(17) . . . . ? Eu2 N8 C13 C14 51.4(15) . . . . ? C15 N9 C14 C13 164.3(14) . . . . ? Eu2 N9 C14 C13 36.1(17) . . . . ? N8 C13 C14 N9 -57.5(19) . . . . ? C14 N9 C15 C16 -150.6(18) . . . . ? Eu2 N9 C15 C16 -20(2) . . . . ? N9 C15 C16 N10 53(3) . . . . ? Eu2 N10 C16 C15 -57(2) . . . . ? Eu3 N11 C17 C18 54.1(17) . . . . ? C19 N12 C18 C17 161.5(16) . . . . ? Eu3 N12 C18 C17 23(2) . . . . ? N11 C17 C18 N12 -51(2) . . . . ? C18 N12 C19 C20 -172.4(18) . . . . ? Eu3 N12 C19 C20 -33(2) . . . . ? N12 C19 C20 N13 58(2) . . . . ? C21 N13 C20 C19 76(2) . . . . ? Eu3 N13 C20 C19 -52(2) . . . . ? C20 N13 C21 C22 -145.8(19) . . . . ? Eu3 N13 C21 C22 -20(2) . . . . ? N13 C21 C22 N14 53(3) . . . . ? C23 N14 C22 C21 178.3(16) . . . . ? Eu3 N14 C22 C21 -57.4(18) . . . . ? C22 N14 C23 C24 85(2) . . . . ? Eu3 N14 C23 C24 -38(2) . . . . ? N14 C23 C24 N15 54(2) . . . . ? Eu3 N15 C24 C23 -44(2) . . . . ? Eu4 N16 C25 C26 18(3) . . . . ? N16 C25 C26 N17 -37(3) . . . . ? C27 N17 C26 C25 -101(2) . . . . ? Eu4 N17 C26 C25 37(2) . . . . ? C26 N17 C27 C28 160(2) . . . . ? Eu4 N17 C27 C28 22(3) . . . . ? N17 C27 C28 N18 -39(3) . . . . ? C29 N18 C28 C27 -95(2) . . . . ? Eu4 N18 C28 C27 35(2) . . . . ? C28 N18 C29 C30 170.5(17) . . . . ? Eu4 N18 C29 C30 40(2) . . . . ? N18 C29 C30 N19 -62(2) . . . . ? C31 N19 C30 C29 171.8(18) . . . . ? Eu4 N19 C30 C29 50.0(19) . . . . ? C30 N19 C31 C32 179.7(18) . . . . ? Eu4 N19 C31 C32 -59(2) . . . . ? N19 C31 C32 N20 70(2) . . . . ? Eu4 N20 C32 C31 -49(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.333 _refine_diff_density_min -2.254 _refine_diff_density_rms 0.213