Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Richard Jones' _publ_contact_author_address ; Department of Chemistry University of Texas at Austin Austin Texas 78712-116 UNITED STATES OF AMERICA ; _publ_contact_author_email RAJONES@MAIL.UTEXAS.EDU _publ_section_title ; Pentanuclear Tetra-Decker Luminescent Lanthanide Schiff Base Complexes ; loop_ _publ_author_name 'R. Jones' 'Wai-Kwok Wong.' 'Xiaoping Yang.' data_Complex-1 _database_code_depnum_ccdc_archive 'CCDC 670094' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H66 Br8 Eu5 N13 O38' _chemical_formula_weight 3312.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.300(3) _cell_length_b 18.267(4) _cell_length_c 20.124(4) _cell_angle_alpha 75.52(3) _cell_angle_beta 87.75(4) _cell_angle_gamma 74.48(3) _cell_volume 5930(2) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.855 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3168 _exptl_absorpt_coefficient_mu 5.381 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.3244 _exptl_absorpt_correction_T_max 0.4798 _exptl_absorpt_process_details ; Absorption correction given as Gaussian ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 CCD _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33325 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0964 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 25.00 _reflns_number_total 20848 _reflns_number_gt 11849 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XL SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ISOR was applied to all non-hydrogen atoms to allow their Uij components approximate to isotropic behavior (restraints: 954). Hydrogen atoms of water molecules were not added. ; _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^)+(0.0638P)^2^+1.2517P] 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 SHELXL _refine_ls_extinction_coef 0.0079(3) _refine_ls_number_reflns 20848 _refine_ls_number_parameters 1432 _refine_ls_number_restraints 954 _refine_ls_R_factor_all 0.1452 _refine_ls_R_factor_gt 0.0775 _refine_ls_wR_factor_ref 0.2485 _refine_ls_wR_factor_gt 0.2127 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.013 _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 0.78193(6) 0.23334(6) 0.68250(5) 0.0610(3) Uani 1 1 d U . . Eu2 Eu 0.77579(5) 0.21018(5) 0.50525(4) 0.0472(2) Uani 1 1 d U . . Eu3 Eu 0.74355(4) 0.29639(5) 0.30603(4) 0.0405(2) Uani 1 1 d U . . Eu4 Eu 0.74881(4) 0.47485(5) 0.15227(4) 0.0433(2) Uani 1 1 d U . . Eu5 Eu 0.82786(5) 0.64645(6) 0.07923(5) 0.0643(3) Uani 1 1 d U . . Br1 Br 0.6130(3) -0.1133(4) 0.7514(3) 0.1245(17) Uani 0.75 1 d PDU . . Br1' Br 0.6635(11) -0.1499(10) 0.7669(10) 0.165(7) Uani 0.25 1 d PDU . . Br2 Br 1.19985(13) 0.25992(16) 0.59364(18) 0.1107(10) Uani 1 1 d U . . Br11 Br 0.5363(9) -0.0249(9) 0.3959(7) 0.099(4) Uani 0.25 1 d PU . . Br22 Br 0.5774(3) -0.0671(3) 0.4222(3) 0.0966(13) Uani 0.75 1 d PU . . Br2X Br 1.08012(11) 0.44566(13) 0.42001(10) 0.0690(6) Uani 1 1 d U . . Br1Y Br 0.75735(16) 0.14807(15) -0.01408(11) 0.0908(7) Uani 1 1 d U . . Br2Y Br 0.61967(12) 0.66253(14) 0.44797(12) 0.0819(7) Uani 1 1 d U . . Br1Z Br 0.76967(14) 0.5296(2) -0.24735(10) 0.1058(9) Uani 1 1 d U . . Br2Z Br 0.51717(15) 0.84403(16) 0.29069(13) 0.0940(7) Uani 1 1 d U . . N1 N 0.8158(8) 0.0641(8) 0.5165(6) 0.051(3) Uani 1 1 d U . . N2 N 0.9194(8) 0.1492(8) 0.4807(6) 0.050(3) Uani 1 1 d U . . N3 N 0.6606(12) 0.3672(12) 0.7005(10) 0.092(5) Uani 1 1 d U . . N4 N 0.6441(9) 0.3426(9) 0.5390(8) 0.060(4) Uani 1 1 d U . . O1 O 0.7055(8) 0.1371(7) 0.7428(6) 0.066(3) Uani 1 1 d U . . O2 O 0.7624(7) 0.1448(7) 0.6203(6) 0.061(3) Uani 1 1 d U . . O3 O 0.8629(6) 0.2347(7) 0.5812(5) 0.054(3) Uani 1 1 d U . . O4 O 0.9007(7) 0.2949(7) 0.6744(6) 0.064(3) Uani 1 1 d U . . O5 O 0.8919(9) 0.1215(9) 0.7271(8) 0.092(4) Uani 1 1 d U . . O6 O 0.7984(10) 0.2338(10) 0.7995(8) 0.101(5) Uani 1 1 d U . . H6A H 0.8411 0.2023 0.8152 0.151 Uiso 1 1 d . . . O7 O 0.7302(8) 0.3730(8) 0.6828(7) 0.072(3) Uani 1 1 d U . . O8 O 0.6479(8) 0.2994(9) 0.7148(7) 0.085(4) Uani 1 1 d U . . O9 O 0.6077(11) 0.4257(11) 0.7028(9) 0.115(5) Uani 1 1 d U . . O10 O 0.7022(8) 0.2926(8) 0.5761(6) 0.072(3) Uani 1 1 d U . . O11 O 0.6409(9) 0.3288(9) 0.4815(7) 0.065(4) Uani 1 1 d U . . O12 O 0.5961(10) 0.4015(10) 0.5549(8) 0.100(5) Uani 1 1 d U . . N1X N 0.7984(7) 0.1635(7) 0.2783(6) 0.042(3) Uani 1 1 d U . . N2X N 0.8913(7) 0.2547(7) 0.2874(6) 0.041(3) Uani 1 1 d U . . O1X O 0.6424(7) 0.1650(7) 0.5024(6) 0.056(3) Uani 1 1 d U . . O2X O 0.7300(6) 0.1966(6) 0.4008(5) 0.044(2) Uani 1 1 d U . . O3X O 0.8076(6) 0.3014(6) 0.4054(5) 0.041(2) Uani 1 1 d U . . O4X O 0.7953(6) 0.3990(6) 0.4832(5) 0.047(3) Uani 1 1 d U . . N1Y N 0.6253(7) 0.2689(8) 0.2546(6) 0.047(3) Uani 1 1 d U . . N2Y N 0.6049(8) 0.3660(8) 0.3373(6) 0.049(3) Uani 1 1 d U . . O1Y O 0.8202(6) 0.3721(6) 0.0801(5) 0.048(3) Uani 1 1 d U . . O2Y O 0.7346(5) 0.3463(6) 0.1869(5) 0.041(2) Uani 1 1 d U . . O3Y O 0.7359(5) 0.4300(6) 0.2756(5) 0.039(2) Uani 1 1 d U . . O4Y O 0.8291(6) 0.5181(6) 0.2947(5) 0.045(2) Uani 1 1 d U . . N1Z N 0.6492(7) 0.4734(8) 0.0660(6) 0.048(3) Uani 1 1 d U . . N2Z N 0.6019(7) 0.5320(8) 0.1721(6) 0.049(3) Uani 1 1 d U . . N3Z N 0.9960(9) 0.6224(10) 0.1147(8) 0.071(4) Uani 1 1 d U . . N4Z N 0.9256(9) 0.4571(10) 0.1796(8) 0.063(4) Uani 1 1 d U . . O1Z O 0.8559(7) 0.6255(8) -0.0414(6) 0.069(3) Uani 1 1 d U . . O2Z O 0.7697(6) 0.5558(7) 0.0445(5) 0.057(3) Uani 1 1 d U . . O3Z O 0.7282(6) 0.6068(6) 0.1563(5) 0.050(3) Uani 1 1 d U . . O4Z O 0.7771(7) 0.7257(7) 0.1655(6) 0.062(3) Uani 1 1 d U . . O5Z O 0.8588(10) 0.7680(10) 0.0253(9) 0.107(5) Uani 1 1 d U . . O6Z O 0.7095(10) 0.7344(10) 0.0228(8) 0.108(5) Uani 1 1 d U . . H6ZA H 0.6737 0.7120 0.0269 0.162 Uiso 1 1 calc R . . O7Z O 0.9389(7) 0.6515(8) 0.1517(6) 0.072(3) Uani 1 1 d U . . O8Z O 0.9745(7) 0.6051(8) 0.0628(6) 0.072(3) Uani 1 1 d U . . O9Z O 1.0666(9) 0.6132(10) 0.1305(8) 0.097(5) Uani 1 1 d U . . O10Z O 0.8731(7) 0.5170(8) 0.1503(6) 0.065(3) Uani 1 1 d U . . O11Z O 0.9017(8) 0.3965(9) 0.1921(7) 0.080(4) Uani 1 1 d U . . O12Z O 0.9956(8) 0.4565(8) 0.1934(7) 0.079(4) Uani 1 1 d U . . C1 C 0.6731(14) 0.1310(15) 0.8089(11) 0.094(7) Uani 1 1 d U . . H1A H 0.7030 0.0835 0.8397 0.141 Uiso 1 1 calc R . . H1B H 0.6180 0.1302 0.8066 0.141 Uiso 1 1 calc R . . H1C H 0.6761 0.1752 0.8253 0.141 Uiso 1 1 calc R . . C2 C 0.7023(12) 0.0778(12) 0.7141(10) 0.074(5) Uani 1 1 d U . . C3 C 0.6687(15) 0.0174(15) 0.7461(13) 0.097(7) Uani 1 1 d U . . H3A H 0.6489 0.0140 0.7901 0.117 Uiso 1 1 calc R . . C4 C 0.6655(15) -0.0377(15) 0.7103(13) 0.095(7) Uani 1 1 d U . . C5 C 0.7054(14) -0.0364(14) 0.6500(12) 0.091(7) Uani 1 1 d U . . H5B H 0.7075 -0.0768 0.6289 0.109 Uiso 1 1 calc R . . C6 C 0.7424(13) 0.0203(12) 0.6186(10) 0.075(5) Uani 1 1 d U . . C7 C 0.7344(12) 0.0831(11) 0.6485(9) 0.062(5) Uani 1 1 d U . . C8 C 0.7917(12) 0.0103(12) 0.5614(10) 0.068(5) Uani 1 1 d U . . H8A H 0.8085 -0.0403 0.5553 0.082 Uiso 1 1 calc R . . C9 C 0.8701(11) 0.0434(10) 0.4637(9) 0.058(4) Uani 1 1 d U . . C10 C 0.8683(12) -0.0135(11) 0.4296(9) 0.064(5) Uani 1 1 d U . . H10A H 0.8317 -0.0433 0.4422 0.077 Uiso 1 1 calc R . . C11 C 0.9187(12) -0.0258(12) 0.3789(10) 0.071(5) Uani 1 1 d U . . H11A H 0.9154 -0.0625 0.3552 0.085 Uiso 1 1 calc R . . C12 C 0.9754(13) 0.0156(12) 0.3618(10) 0.072(5) Uani 1 1 d U . . H12A H 1.0135 0.0033 0.3296 0.087 Uiso 1 1 calc R . . C13 C 0.9758(11) 0.0759(11) 0.3926(9) 0.064(5) Uani 1 1 d U . . H13A H 1.0110 0.1069 0.3782 0.077 Uiso 1 1 calc R . . C14 C 0.9249(10) 0.0888(10) 0.4432(8) 0.051(4) Uani 1 1 d U . . C15 C 0.9820(11) 0.1659(10) 0.4903(9) 0.057(4) Uani 1 1 d U . . H15A H 1.0261 0.1463 0.4658 0.068 Uiso 1 1 calc R . . C16 C 0.9946(10) 0.2133(10) 0.5360(9) 0.056(4) Uani 1 1 d U . . C17 C 1.0727(10) 0.2226(10) 0.5382(9) 0.061(5) Uani 1 1 d U . . H17A H 1.1102 0.2073 0.5066 0.073 Uiso 1 1 calc R . . C18 C 1.0922(11) 0.2546(11) 0.5880(10) 0.063(5) Uani 1 1 d U . . C19 C 1.0378(11) 0.2783(10) 0.6341(10) 0.062(5) Uani 1 1 d U . . H19A H 1.0532 0.2975 0.6686 0.075 Uiso 1 1 calc R . . C20 C 0.9601(10) 0.2741(10) 0.6298(9) 0.055(4) Uani 1 1 d U . . C21 C 0.9355(9) 0.2393(10) 0.5799(8) 0.050(4) Uani 1 1 d U . . C22 C 0.9154(12) 0.3369(12) 0.7231(10) 0.075(5) Uani 1 1 d U . . H22A H 0.9626 0.3548 0.7108 0.113 Uiso 1 1 calc R . . H22B H 0.9231 0.3026 0.7684 0.113 Uiso 1 1 calc R . . H22C H 0.8702 0.3812 0.7223 0.113 Uiso 1 1 calc R . . C1X C 0.5791(10) 0.1642(11) 0.5524(9) 0.062(5) Uani 1 1 d U . . H1XA H 0.5387 0.1443 0.5372 0.093 Uiso 1 1 calc R . . H1XB H 0.5554 0.2165 0.5569 0.093 Uiso 1 1 calc R . . H1XC H 0.6014 0.1311 0.5960 0.093 Uiso 1 1 calc R . . C2X C 0.6446(9) 0.1221(10) 0.4559(8) 0.049(4) Uani 1 1 d U . . C3X C 0.6060(13) 0.0652(13) 0.4625(11) 0.080(6) Uani 1 1 d U . . H3XA H 0.5730 0.0546 0.4992 0.096 Uiso 1 1 calc R . . C4X C 0.6178(13) 0.0218(13) 0.4106(11) 0.080(6) Uani 1 1 d U . . C5X C 0.6693(12) 0.0400(12) 0.3553(10) 0.073(5) Uani 1 1 d U . . H5XA H 0.6769 0.0123 0.3215 0.087 Uiso 1 1 calc R . . C6X C 0.7075(10) 0.0971(10) 0.3510(8) 0.050(4) Uani 1 1 d U . . C7X C 0.6926(10) 0.1416(10) 0.3995(8) 0.055(4) Uani 1 1 d U . . C8X C 0.7702(9) 0.1028(10) 0.2988(8) 0.048(4) Uani 1 1 d U . . H8XA H 0.7905 0.0603 0.2797 0.058 Uiso 1 1 calc R . . C9X C 0.8611(9) 0.1605(9) 0.2326(7) 0.045(4) Uani 1 1 d U . . C10X C 0.8782(9) 0.1167(9) 0.1854(7) 0.045(4) Uani 1 1 d U . . H10B H 0.8468 0.0831 0.1832 0.055 Uiso 1 1 calc R . . C11X C 0.9386(10) 0.1204(10) 0.1422(8) 0.056(4) Uani 1 1 d U . . H11B H 0.9484 0.0899 0.1106 0.067 Uiso 1 1 calc R . . C12X C 0.9871(10) 0.1697(10) 0.1441(8) 0.055(4) Uani 1 1 d U . . H12B H 1.0281 0.1734 0.1131 0.066 Uiso 1 1 calc R . . C13X C 0.9732(9) 0.2129(10) 0.1929(8) 0.050(4) Uani 1 1 d U . . H13B H 1.0061 0.2447 0.1961 0.060 Uiso 1 1 calc R . . C14X C 0.9102(8) 0.2086(9) 0.2367(7) 0.039(3) Uani 1 1 d U . . C15X C 0.9473(9) 0.2725(9) 0.3149(7) 0.042(4) Uani 1 1 d U . . H15B H 0.9997 0.2513 0.3034 0.051 Uiso 1 1 calc R . . C16X C 0.9362(9) 0.3232(9) 0.3628(8) 0.046(4) Uani 1 1 d U . . C17X C 0.9981(8) 0.3539(9) 0.3686(7) 0.041(3) Uani 1 1 d U . . H17B H 1.0434 0.3430 0.3426 0.049 Uiso 1 1 calc R . . C18X C 0.9938(9) 0.4000(10) 0.4119(8) 0.047(4) Uani 1 1 d U . . C19X C 0.9274(9) 0.4173(9) 0.4523(7) 0.044(4) Uani 1 1 d U . . H19B H 0.9256 0.4486 0.4827 0.053 Uiso 1 1 calc R . . C20X C 0.8651(9) 0.3867(9) 0.4457(8) 0.043(4) Uani 1 1 d U . . C21X C 0.8680(9) 0.3364(9) 0.4043(8) 0.045(4) Uani 1 1 d U . . C22X C 0.7877(10) 0.4490(11) 0.5291(8) 0.058(4) Uani 1 1 d U . . H22D H 0.7374 0.4524 0.5515 0.086 Uiso 1 1 calc R . . H22E H 0.7899 0.5004 0.5036 0.086 Uiso 1 1 calc R . . H22F H 0.8308 0.4277 0.5628 0.086 Uiso 1 1 calc R . . C1Y C 0.8845(9) 0.3771(10) 0.0327(8) 0.050(4) Uani 1 1 d U . . H1YA H 0.9267 0.3293 0.0445 0.075 Uiso 1 1 calc R . . H1YB H 0.9049 0.4203 0.0353 0.075 Uiso 1 1 calc R . . H1YC H 0.8645 0.3850 -0.0131 0.075 Uiso 1 1 calc R . . C2Y C 0.7811(8) 0.3136(9) 0.0838(7) 0.039(3) Uani 1 1 d U . . C3Y C 0.7891(10) 0.2694(10) 0.0375(8) 0.057(4) Uani 1 1 d U . . H3YA H 0.8236 0.2749 0.0011 0.068 Uiso 1 1 calc R . . C4Y C 0.7441(10) 0.2162(11) 0.0469(9) 0.057(4) Uani 1 1 d U . . C5Y C 0.6924(11) 0.2070(11) 0.0995(9) 0.060(5) Uani 1 1 d U . . H5YA H 0.6610 0.1723 0.1026 0.072 Uiso 1 1 calc R . . C6Y C 0.6869(10) 0.2502(10) 0.1488(8) 0.051(4) Uani 1 1 d U . . C7Y C 0.7348(9) 0.3018(10) 0.1406(8) 0.047(4) Uani 1 1 d U . . C8Y C 0.6252(9) 0.2457(9) 0.2004(8) 0.047(4) Uani 1 1 d U . . H8YA H 0.5838 0.2247 0.1930 0.057 Uiso 1 1 calc R . . C9Y C 0.5586(10) 0.2681(11) 0.2998(8) 0.055(4) Uani 1 1 d U . . C10Y C 0.5076(11) 0.2195(12) 0.3058(9) 0.066(5) Uani 1 1 d U . . H10C H 0.5172 0.1811 0.2813 0.079 Uiso 1 1 calc R . . C11Y C 0.4438(11) 0.2283(12) 0.3475(10) 0.068(5) Uani 1 1 d U . . H11C H 0.4063 0.2000 0.3478 0.082 Uiso 1 1 calc R . . C12Y C 0.4346(12) 0.2796(13) 0.3893(11) 0.081(6) Uani 1 1 d U . . H12C H 0.3927 0.2825 0.4199 0.097 Uiso 1 1 calc R . . C13Y C 0.4853(10) 0.3261(11) 0.3871(9) 0.059(4) Uani 1 1 d U . . H13C H 0.4773 0.3607 0.4151 0.071 Uiso 1 1 calc R . . C14Y C 0.5487(10) 0.3212(11) 0.3427(9) 0.056(4) Uani 1 1 d U . . C15Y C 0.5862(9) 0.4310(10) 0.3504(8) 0.046(4) Uani 1 1 d U . . H15C H 0.5328 0.4495 0.3607 0.055 Uiso 1 1 calc R . . C16Y C 0.6380(8) 0.4829(9) 0.3517(7) 0.042(4) Uani 1 1 d U . . C17Y C 0.6102(9) 0.5390(10) 0.3896(8) 0.049(4) Uani 1 1 d U . . H17C H 0.5600 0.5446 0.4093 0.059 Uiso 1 1 calc R . . C18Y C 0.6565(10) 0.5842(10) 0.3971(8) 0.051(4) Uani 1 1 d U . . C19Y C 0.7311(9) 0.5804(10) 0.3674(8) 0.049(4) Uani 1 1 d U . . H19C H 0.7621 0.6127 0.3739 0.058 Uiso 1 1 calc R . . C20Y C 0.7579(9) 0.5261(9) 0.3274(7) 0.044(4) Uani 1 1 d U . . C21Y C 0.7096(8) 0.4780(9) 0.3173(7) 0.040(3) Uani 1 1 d U . . C22Y C 0.8784(9) 0.5689(10) 0.3000(8) 0.047(4) Uani 1 1 d U . . H22G H 0.9265 0.5564 0.2750 0.070 Uiso 1 1 calc R . . H22H H 0.8921 0.5617 0.3474 0.070 Uiso 1 1 calc R . . H22I H 0.8493 0.6225 0.2812 0.070 Uiso 1 1 calc R . . C1Z C 0.9074(12) 0.6646(13) -0.0895(10) 0.083(6) Uani 1 1 d U . . H1ZA H 0.9344 0.6306 -0.1175 0.124 Uiso 1 1 calc R . . H1ZB H 0.9463 0.6764 -0.0641 0.124 Uiso 1 1 calc R . . H1ZC H 0.8750 0.7124 -0.1182 0.124 Uiso 1 1 calc R . . C2Z C 0.8136(10) 0.5837(11) -0.0671(9) 0.059(4) Uani 1 1 d U . . C3Z C 0.8152(11) 0.5817(12) -0.1365(9) 0.069(5) Uani 1 1 d U . . H3ZA H 0.8463 0.6069 -0.1680 0.082 Uiso 1 1 calc R . . C4Z C 0.7682(12) 0.5403(12) -0.1548(9) 0.069(5) Uani 1 1 d U . . C5Z C 0.7186(10) 0.5040(12) -0.1108(9) 0.063(5) Uani 1 1 d U . . H5ZB H 0.6876 0.4766 -0.1259 0.076 Uiso 1 1 calc R . . C6Z C 0.7167(10) 0.5102(11) -0.0413(8) 0.059(4) Uani 1 1 d U . . C7Z C 0.7660(10) 0.5498(10) -0.0191(8) 0.054(4) Uani 1 1 d U . . C8Z C 0.6553(10) 0.4808(11) -0.0004(9) 0.062(5) Uani 1 1 d U . . H8ZA H 0.6179 0.4663 -0.0226 0.075 Uiso 1 1 calc R . . C9Z C 0.5805(9) 0.4551(10) 0.1000(8) 0.050(4) Uani 1 1 d U . . C10Z C 0.5417(10) 0.4048(11) 0.0817(9) 0.064(5) Uani 1 1 d U . . H10D H 0.5582 0.3847 0.0438 0.077 Uiso 1 1 calc R . . C11Z C 0.4776(11) 0.3843(12) 0.1207(10) 0.069(5) Uani 1 1 d U . . H11D H 0.4509 0.3516 0.1082 0.083 Uiso 1 1 calc R . . C12Z C 0.4553(10) 0.4133(11) 0.1769(9) 0.060(5) Uani 1 1 d U . . H12D H 0.4134 0.3995 0.2028 0.072 Uiso 1 1 calc R . . C13Z C 0.4946(10) 0.4640(11) 0.1971(9) 0.059(4) Uani 1 1 d U . . H13D H 0.4789 0.4835 0.2354 0.071 Uiso 1 1 calc R . . C14Z C 0.5576(9) 0.4835(9) 0.1570(8) 0.044(4) Uani 1 1 d U . . C15Z C 0.5667(10) 0.5906(11) 0.1973(8) 0.059(4) Uani 1 1 d U . . H15D H 0.5133 0.5955 0.2087 0.070 Uiso 1 1 calc R . . C16Z C 0.6026(9) 0.6497(10) 0.2097(8) 0.048(4) Uani 1 1 d U . . C17Z C 0.5549(10) 0.7069(10) 0.2407(9) 0.057(4) Uani 1 1 d U . . H17D H 0.5043 0.7031 0.2556 0.068 Uiso 1 1 calc R . . C18Z C 0.5814(11) 0.7672(11) 0.2493(9) 0.063(5) Uani 1 1 d U . . C19Z C 0.6556(10) 0.7754(11) 0.2255(9) 0.059(4) Uani 1 1 d U . . H19D H 0.6730 0.8175 0.2310 0.070 Uiso 1 1 calc R . . C20Z C 0.7023(10) 0.7232(10) 0.1947(9) 0.055(4) Uani 1 1 d U . . C21Z C 0.6775(9) 0.6585(10) 0.1863(8) 0.050(4) Uani 1 1 d U . . C22Z C 0.8065(12) 0.7887(12) 0.1776(11) 0.078(6) Uani 1 1 d U . . H22J H 0.8092 0.7842 0.2260 0.118 Uiso 1 1 calc R . . H22K H 0.7706 0.8383 0.1555 0.118 Uiso 1 1 calc R . . H22L H 0.8590 0.7854 0.1591 0.118 Uiso 1 1 calc R . . N5 N 0.854(3) 0.9202(19) -0.2232(19) 0.124(15) Uani 0.50 1 d PDU . . O13 O 0.856(2) 0.9799(18) -0.2004(18) 0.118(11) Uani 0.50 1 d PDU . . O14 O 0.8264(17) 0.8636(17) -0.1883(14) 0.090(8) Uani 0.50 1 d PDU . . O15 O 0.882(3) 0.913(3) -0.2822(17) 0.160(16) Uani 0.50 1 d PDU . . N5' N 0.8890(15) 0.919(2) 0.2059(18) 0.115(14) Uani 0.50 1 d PDU . . O13' O 0.8240(19) 0.9345(19) 0.2391(16) 0.104(10) Uani 0.50 1 d PDU . . O14' O 0.9607(14) 0.8785(14) 0.2245(13) 0.064(6) Uani 0.50 1 d PDU . . O15' O 0.878(3) 0.946(2) 0.1408(18) 0.136(13) Uani 0.50 1 d PDU . . O1W O 0.5623(16) 0.6870(17) 0.0214(13) 0.184(10) Uani 1 1 d U . . O2W O 0.5916(18) 0.3404(18) 0.9198(15) 0.208(11) Uani 1 1 d U . . O3W O 1.176(3) 0.187(3) 0.403(2) 0.144(14) Uani 0.50 1 d PU . . O3W' O 0.901(3) 0.981(3) -0.054(2) 0.158(16) Uani 0.50 1 d PU . . 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 0.0658(6) 0.0795(7) 0.0516(5) -0.0341(5) 0.0223(4) -0.0290(5) Eu2 0.0605(5) 0.0595(6) 0.0360(4) -0.0244(4) 0.0208(4) -0.0316(4) Eu3 0.0424(4) 0.0571(5) 0.0347(4) -0.0245(4) 0.0166(3) -0.0247(4) Eu4 0.0372(4) 0.0608(5) 0.0374(4) -0.0201(4) 0.0148(3) -0.0171(4) Eu5 0.0545(5) 0.0888(7) 0.0548(6) -0.0205(5) 0.0212(4) -0.0283(5) Br1 0.150(4) 0.162(4) 0.121(3) -0.070(3) 0.069(3) -0.117(4) Br1' 0.244(12) 0.131(9) 0.129(9) -0.004(6) 0.073(9) -0.102(9) Br2 0.0583(12) 0.1079(19) 0.198(3) -0.084(2) 0.0271(15) -0.0369(13) Br11 0.138(8) 0.112(8) 0.096(7) -0.050(6) 0.044(6) -0.096(7) Br22 0.112(3) 0.102(3) 0.128(3) -0.074(3) 0.064(3) -0.082(2) Br2X 0.0604(11) 0.0950(15) 0.0823(13) -0.0511(11) 0.0270(9) -0.0489(11) Br1Y 0.1219(18) 0.1127(18) 0.0641(13) -0.0616(13) 0.0278(12) -0.0422(15) Br2Y 0.0743(13) 0.1103(17) 0.0966(15) -0.0798(14) 0.0425(11) -0.0399(12) Br1Z 0.0747(14) 0.193(3) 0.0471(11) -0.0498(15) 0.0145(10) -0.0143(16) Br2Z 0.0938(16) 0.1057(18) 0.0993(16) -0.0643(14) 0.0463(13) -0.0249(13) N1 0.064(7) 0.058(7) 0.040(6) -0.021(5) 0.011(5) -0.026(6) N2 0.056(7) 0.052(7) 0.042(6) -0.016(5) 0.013(5) -0.013(6) N3 0.091(9) 0.087(9) 0.092(9) -0.035(8) 0.031(7) -0.005(8) N4 0.070(8) 0.062(8) 0.062(7) -0.033(6) 0.009(6) -0.024(6) O1 0.082(7) 0.074(7) 0.051(6) -0.024(5) 0.023(5) -0.031(6) O2 0.079(7) 0.067(7) 0.050(6) -0.021(5) 0.017(5) -0.035(6) O3 0.056(6) 0.065(6) 0.048(6) -0.021(5) 0.012(5) -0.021(5) O4 0.059(6) 0.077(7) 0.066(6) -0.037(6) -0.001(5) -0.019(5) O5 0.095(8) 0.098(8) 0.089(8) -0.034(7) 0.001(6) -0.025(7) O6 0.122(9) 0.114(9) 0.082(8) -0.038(7) 0.010(7) -0.047(7) O7 0.070(7) 0.081(7) 0.074(7) -0.037(6) 0.034(6) -0.021(6) O8 0.083(7) 0.090(8) 0.084(7) -0.028(6) 0.037(6) -0.026(6) O9 0.104(9) 0.111(9) 0.121(9) -0.042(7) 0.034(7) -0.009(7) O10 0.066(6) 0.090(8) 0.061(6) -0.022(6) 0.009(5) -0.019(6) O11 0.074(8) 0.072(8) 0.055(7) -0.036(6) 0.010(6) -0.024(6) O12 0.094(8) 0.105(9) 0.104(8) -0.040(7) 0.001(7) -0.020(7) N1X 0.049(6) 0.044(6) 0.038(6) -0.016(5) 0.009(5) -0.015(5) N2X 0.041(6) 0.047(6) 0.035(6) -0.013(5) 0.010(5) -0.011(5) O1X 0.065(6) 0.066(6) 0.056(6) -0.033(5) 0.024(5) -0.036(5) O2X 0.055(5) 0.052(6) 0.041(5) -0.024(4) 0.014(4) -0.031(5) O3X 0.045(5) 0.045(5) 0.039(5) -0.015(4) 0.009(4) -0.020(4) O4X 0.052(5) 0.066(6) 0.040(5) -0.032(5) 0.015(4) -0.027(5) N1Y 0.055(6) 0.061(7) 0.038(6) -0.029(5) 0.018(5) -0.027(6) N2Y 0.050(6) 0.061(7) 0.048(6) -0.026(6) 0.015(5) -0.025(6) O1Y 0.043(5) 0.061(6) 0.041(5) -0.021(5) 0.020(4) -0.010(5) O2Y 0.040(5) 0.055(6) 0.037(5) -0.024(4) 0.008(4) -0.016(4) O3Y 0.038(5) 0.055(6) 0.033(5) -0.021(4) 0.009(4) -0.017(4) O4Y 0.046(5) 0.051(6) 0.048(5) -0.025(4) 0.016(4) -0.018(4) N1Z 0.042(6) 0.064(7) 0.041(6) -0.020(5) 0.012(5) -0.012(5) N2Z 0.039(6) 0.062(7) 0.044(6) -0.012(6) 0.011(5) -0.014(5) N3Z 0.055(7) 0.091(9) 0.068(8) -0.023(7) 0.010(6) -0.021(7) N4Z 0.061(7) 0.071(8) 0.060(7) -0.020(6) 0.014(6) -0.020(7) O1Z 0.053(6) 0.096(8) 0.055(6) -0.006(6) 0.014(5) -0.027(6) O2Z 0.054(6) 0.075(7) 0.044(5) -0.016(5) 0.013(5) -0.019(5) O3Z 0.045(5) 0.056(6) 0.054(6) -0.021(5) 0.017(4) -0.015(5) O4Z 0.055(6) 0.064(6) 0.069(6) -0.019(5) 0.019(5) -0.019(5) O5Z 0.108(8) 0.107(9) 0.109(9) -0.015(7) 0.027(7) -0.046(7) O6Z 0.109(9) 0.111(9) 0.101(8) -0.019(7) 0.008(7) -0.034(7) O7Z 0.062(6) 0.097(8) 0.065(6) -0.034(6) 0.020(5) -0.023(6) O8Z 0.062(6) 0.105(8) 0.058(6) -0.029(6) 0.011(5) -0.031(6) O9Z 0.082(8) 0.123(9) 0.102(8) -0.048(7) 0.010(7) -0.033(7) O10Z 0.044(6) 0.072(7) 0.071(7) -0.008(6) 0.004(5) -0.011(5) O11Z 0.078(7) 0.081(7) 0.084(7) -0.015(6) 0.016(6) -0.031(6) O12Z 0.062(7) 0.090(8) 0.083(7) -0.015(6) 0.007(6) -0.024(6) C1 0.099(10) 0.106(11) 0.082(10) -0.030(8) 0.025(8) -0.033(8) C2 0.078(9) 0.077(9) 0.073(9) -0.015(7) 0.016(7) -0.036(8) C3 0.108(11) 0.107(11) 0.091(10) -0.035(8) 0.011(8) -0.044(9) C4 0.103(10) 0.095(10) 0.094(10) -0.028(8) 0.022(8) -0.038(8) C5 0.107(10) 0.094(10) 0.085(10) -0.028(8) 0.015(8) -0.044(8) C6 0.090(9) 0.078(9) 0.070(9) -0.021(7) 0.018(7) -0.043(8) C7 0.082(9) 0.068(9) 0.047(7) -0.025(7) 0.010(7) -0.032(7) C8 0.083(9) 0.064(9) 0.066(9) -0.025(7) 0.008(7) -0.028(7) C9 0.071(8) 0.056(8) 0.050(7) -0.021(6) 0.009(7) -0.016(7) C10 0.080(9) 0.053(8) 0.057(8) -0.016(7) 0.009(7) -0.013(7) C11 0.086(9) 0.065(9) 0.060(8) -0.026(7) 0.003(7) -0.011(7) C12 0.085(9) 0.069(9) 0.058(8) -0.028(7) 0.014(7) -0.004(7) C13 0.073(9) 0.061(8) 0.060(8) -0.023(7) 0.011(7) -0.013(7) C14 0.063(8) 0.049(8) 0.042(7) -0.016(6) 0.011(6) -0.012(6) C15 0.059(8) 0.054(8) 0.056(8) -0.015(6) 0.021(7) -0.014(7) C16 0.055(8) 0.056(8) 0.059(8) -0.013(6) 0.009(6) -0.022(6) C17 0.056(8) 0.056(8) 0.069(8) -0.012(7) 0.009(7) -0.015(7) C18 0.058(8) 0.060(8) 0.079(9) -0.022(7) 0.010(7) -0.025(7) C19 0.064(8) 0.057(8) 0.076(9) -0.029(7) 0.002(7) -0.021(7) C20 0.053(7) 0.061(8) 0.057(8) -0.022(7) 0.003(6) -0.020(7) C21 0.042(7) 0.054(8) 0.050(7) -0.015(6) 0.010(6) -0.005(6) C22 0.075(9) 0.078(9) 0.078(9) -0.030(8) 0.001(7) -0.022(7) C1X 0.064(8) 0.075(9) 0.062(8) -0.031(7) 0.024(7) -0.033(7) C2X 0.056(7) 0.059(8) 0.046(7) -0.026(6) 0.018(6) -0.030(6) C3X 0.081(9) 0.091(10) 0.085(9) -0.037(8) 0.017(7) -0.039(8) C4X 0.085(9) 0.088(10) 0.087(10) -0.039(8) 0.017(8) -0.044(8) C5X 0.084(9) 0.079(9) 0.069(9) -0.032(7) 0.022(7) -0.034(8) C6X 0.061(8) 0.050(8) 0.049(7) -0.018(6) 0.016(6) -0.030(6) C7X 0.064(8) 0.064(8) 0.050(7) -0.025(6) 0.014(6) -0.028(7) C8X 0.059(8) 0.049(8) 0.043(7) -0.021(6) 0.006(6) -0.020(6) C9X 0.048(7) 0.049(7) 0.038(7) -0.012(6) 0.010(6) -0.015(6) C10X 0.050(7) 0.056(8) 0.037(7) -0.020(6) 0.013(6) -0.019(6) C11X 0.061(8) 0.058(8) 0.052(8) -0.024(6) 0.017(6) -0.015(7) C12X 0.064(8) 0.059(8) 0.046(7) -0.020(6) 0.016(6) -0.018(7) C13X 0.049(7) 0.053(8) 0.054(7) -0.019(6) 0.009(6) -0.022(6) C14X 0.039(6) 0.041(7) 0.035(6) -0.012(6) 0.008(5) -0.004(6) C15X 0.042(7) 0.045(7) 0.042(7) -0.013(6) 0.012(6) -0.017(6) C16X 0.040(7) 0.047(7) 0.052(7) -0.014(6) 0.009(6) -0.016(6) C17X 0.038(6) 0.045(7) 0.042(7) -0.016(6) 0.007(5) -0.012(6) C18X 0.042(7) 0.056(8) 0.051(7) -0.017(6) 0.001(6) -0.021(6) C19X 0.050(7) 0.050(7) 0.038(7) -0.017(6) 0.005(6) -0.017(6) C20X 0.048(7) 0.043(7) 0.046(7) -0.015(6) 0.007(6) -0.021(6) C21X 0.048(7) 0.049(7) 0.042(7) -0.013(6) 0.007(6) -0.020(6) C22X 0.061(8) 0.066(8) 0.052(8) -0.029(7) 0.013(6) -0.015(7) C1Y 0.051(7) 0.053(8) 0.045(7) -0.015(6) 0.020(6) -0.012(6) C2Y 0.039(6) 0.051(7) 0.032(6) -0.023(6) 0.010(5) -0.008(6) C3Y 0.058(8) 0.063(8) 0.044(7) -0.016(6) 0.007(6) -0.006(7) C4Y 0.063(8) 0.065(8) 0.054(8) -0.034(7) 0.006(6) -0.015(7) C5Y 0.062(8) 0.068(9) 0.057(8) -0.026(7) 0.011(7) -0.020(7) C6Y 0.052(7) 0.058(8) 0.047(7) -0.021(6) 0.006(6) -0.016(6) C7Y 0.043(7) 0.055(8) 0.043(7) -0.016(6) 0.002(6) -0.010(6) C8Y 0.044(7) 0.057(8) 0.051(7) -0.024(6) 0.008(6) -0.024(6) C9Y 0.048(7) 0.069(8) 0.055(8) -0.026(7) 0.014(6) -0.019(7) C10Y 0.064(8) 0.086(9) 0.067(8) -0.038(7) 0.015(7) -0.037(7) C11Y 0.064(8) 0.087(9) 0.072(9) -0.037(7) 0.019(7) -0.038(7) C12Y 0.070(9) 0.099(10) 0.085(9) -0.027(8) 0.028(7) -0.039(8) C13Y 0.049(7) 0.077(9) 0.059(8) -0.028(7) 0.018(6) -0.024(7) C14Y 0.049(7) 0.071(8) 0.057(8) -0.024(7) 0.014(6) -0.027(7) C15Y 0.039(7) 0.061(8) 0.044(7) -0.021(6) 0.014(6) -0.017(6) C16Y 0.039(7) 0.049(7) 0.043(7) -0.020(6) 0.009(6) -0.010(6) C17Y 0.047(7) 0.062(8) 0.045(7) -0.025(6) 0.016(6) -0.017(6) C18Y 0.057(8) 0.059(8) 0.045(7) -0.029(6) 0.011(6) -0.014(6) C19Y 0.048(7) 0.057(8) 0.045(7) -0.024(6) 0.010(6) -0.012(6) C20Y 0.041(7) 0.050(7) 0.040(7) -0.010(6) 0.014(6) -0.014(6) C21Y 0.043(7) 0.043(7) 0.036(6) -0.014(6) 0.006(5) -0.014(6) C22Y 0.038(7) 0.058(8) 0.050(7) -0.018(6) 0.012(6) -0.018(6) C1Z 0.072(9) 0.100(10) 0.072(9) -0.004(8) 0.018(7) -0.035(8) C2Z 0.052(8) 0.074(9) 0.053(8) -0.026(7) 0.010(6) -0.008(7) C3Z 0.055(8) 0.082(9) 0.059(8) -0.010(7) 0.003(7) -0.009(7) C4Z 0.066(8) 0.086(9) 0.052(8) -0.024(7) 0.007(7) -0.008(7) C5Z 0.051(8) 0.085(9) 0.053(8) -0.024(7) 0.000(6) -0.009(7) C6Z 0.052(7) 0.077(9) 0.045(7) -0.020(7) 0.012(6) -0.010(7) C7Z 0.053(7) 0.067(8) 0.043(7) -0.013(6) 0.014(6) -0.019(7) C8Z 0.057(8) 0.072(9) 0.062(8) -0.025(7) 0.008(7) -0.018(7) C9Z 0.045(7) 0.057(8) 0.053(7) -0.017(6) 0.007(6) -0.019(6) C10Z 0.055(8) 0.078(9) 0.060(8) -0.024(7) 0.003(7) -0.014(7) C11Z 0.064(8) 0.080(9) 0.071(9) -0.033(7) -0.001(7) -0.017(7) C12Z 0.047(7) 0.071(9) 0.062(8) -0.014(7) 0.009(6) -0.019(7) C13Z 0.050(7) 0.073(9) 0.060(8) -0.023(7) -0.001(6) -0.019(7) C14Z 0.044(7) 0.050(7) 0.044(7) -0.019(6) 0.000(6) -0.015(6) C15Z 0.052(7) 0.073(9) 0.048(7) -0.015(7) 0.022(6) -0.014(7) C16Z 0.040(7) 0.055(8) 0.050(7) -0.019(6) 0.009(6) -0.010(6) C17Z 0.053(7) 0.061(8) 0.058(8) -0.022(7) 0.022(6) -0.015(7) C18Z 0.067(8) 0.068(9) 0.055(8) -0.027(7) 0.011(7) -0.010(7) C19Z 0.056(8) 0.062(8) 0.058(8) -0.019(7) 0.013(7) -0.014(7) C20Z 0.046(7) 0.057(8) 0.061(8) -0.012(7) 0.009(6) -0.019(6) C21Z 0.047(7) 0.054(8) 0.046(7) -0.010(6) 0.007(6) -0.011(6) C22Z 0.070(9) 0.077(9) 0.090(10) -0.020(8) 0.015(8) -0.026(8) N5 0.121(17) 0.126(18) 0.127(18) -0.031(10) -0.010(10) -0.034(11) O13 0.115(14) 0.113(14) 0.116(14) -0.023(10) -0.003(9) -0.019(10) O14 0.078(11) 0.084(12) 0.096(12) -0.007(9) 0.004(9) -0.017(9) O15 0.150(18) 0.167(19) 0.154(19) -0.030(10) 0.003(10) -0.035(11) N5' 0.122(16) 0.109(16) 0.123(17) -0.031(10) -0.002(10) -0.040(10) O13' 0.122(13) 0.093(13) 0.108(13) -0.044(9) 0.013(9) -0.031(9) O14' 0.061(10) 0.058(10) 0.077(10) -0.020(8) -0.009(8) -0.018(8) O15' 0.152(16) 0.130(16) 0.130(16) -0.041(10) 0.011(10) -0.038(10) O1W 0.191(13) 0.196(13) 0.174(13) -0.061(9) -0.006(9) -0.052(9) O2W 0.204(14) 0.210(14) 0.197(14) -0.027(9) -0.038(9) -0.049(10) O3W 0.142(17) 0.139(17) 0.143(17) -0.037(10) 0.023(10) -0.024(10) O3W' 0.161(18) 0.153(18) 0.164(18) -0.049(11) 0.021(10) -0.039(10) _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 O2 2.374(11) . ? Eu1 O6 2.385(15) . ? Eu1 O5 2.395(16) . ? Eu1 O3 2.427(10) . ? Eu1 O10 2.436(13) . ? Eu1 O8 2.456(13) . ? Eu1 O7 2.468(13) . ? Eu1 O1 2.522(12) . ? Eu1 O4 2.575(12) . ? Eu1 N3 2.855(19) . ? Eu1 Eu2 3.7043(13) . ? Eu1 H6A 2.7652 . ? Eu2 O2 2.359(11) . ? Eu2 O2X 2.367(9) . ? Eu2 O3 2.386(11) . ? Eu2 O10 2.414(13) . ? Eu2 O3X 2.419(9) . ? Eu2 N2 2.521(13) . ? Eu2 N1 2.525(14) . ? Eu2 O1X 2.658(10) . ? Eu2 O11 2.690(15) . ? Eu2 N4 3.042(16) . ? Eu2 Eu3 3.9257(16) . ? Eu3 O3Y 2.332(10) . ? Eu3 O2Y 2.337(9) . ? Eu3 O2X 2.338(10) . ? Eu3 O3X 2.356(9) . ? Eu3 N2X 2.506(11) . ? Eu3 N2Y 2.533(13) . ? Eu3 N1Y 2.546(12) . ? Eu3 N1X 2.551(12) . ? Eu3 Eu4 3.9119(18) . ? Eu4 O2Y 2.353(10) . ? Eu4 O3Z 2.362(11) . ? Eu4 O2Z 2.375(11) . ? Eu4 O3Y 2.432(9) . ? Eu4 O10Z 2.466(11) . ? Eu4 N1Z 2.502(13) . ? Eu4 N2Z 2.534(12) . ? Eu4 O1Y 2.672(10) . ? Eu4 O11Z 2.693(14) . ? Eu4 N4Z 3.045(16) . ? Eu4 C14Z 3.269(15) . ? Eu4 Eu5 3.6997(17) . ? Eu5 O6Z 2.361(17) . ? Eu5 O10Z 2.378(13) . ? Eu5 O2Z 2.403(12) . ? Eu5 O5Z 2.404(16) . ? Eu5 O3Z 2.408(10) . ? Eu5 O8Z 2.480(12) . ? Eu5 O7Z 2.491(13) . ? Eu5 O4Z 2.518(12) . ? Eu5 O1Z 2.559(12) . ? Eu5 N3Z 2.913(16) . ? Br1 Br1' 0.955(16) . ? Br1 C4 1.86(2) . ? Br1' C4 2.09(3) . ? Br2 C18 1.901(17) . ? Br11 Br22 0.954(15) . ? Br11 C4X 1.90(2) . ? Br22 C4X 1.89(2) . ? Br2X C18X 1.925(14) . ? Br1Y C4Y 1.922(16) . ? Br2Y C18Y 1.922(15) . ? Br1Z C4Z 1.920(18) . ? Br2Z C18Z 1.892(17) . ? N1 C8 1.30(2) . ? N1 C9 1.44(2) . ? N2 C15 1.24(2) . ? N2 C14 1.47(2) . ? N3 O9 1.22(2) . ? N3 O7 1.27(2) . ? N3 O8 1.27(2) . ? N4 O11 1.249(18) . ? N4 O12 1.27(2) . ? N4 O10 1.276(19) . ? O1 C2 1.36(2) . ? O1 C1 1.41(2) . ? O2 C7 1.33(2) . ? O3 C21 1.279(18) . ? O4 C20 1.38(2) . ? O4 C22 1.46(2) . ? O6 H6A 0.8223 . ? N1X C8X 1.297(19) . ? N1X C9X 1.393(18) . ? N2X C15X 1.285(18) . ? N2X C14X 1.454(18) . ? O1X C2X 1.356(18) . ? O1X C1X 1.458(18) . ? O2X C7X 1.340(18) . ? O3X C21X 1.359(17) . ? O4X C20X 1.393(17) . ? O4X C22X 1.433(18) . ? N1Y C8Y 1.265(18) . ? N1Y C9Y 1.443(19) . ? N2Y C15Y 1.237(19) . ? N2Y C14Y 1.41(2) . ? O1Y C2Y 1.395(18) . ? O1Y C1Y 1.443(16) . ? O2Y C7Y 1.382(18) . ? O3Y C21Y 1.344(17) . ? O4Y C20Y 1.364(16) . ? O4Y C22Y 1.442(17) . ? N1Z C8Z 1.31(2) . ? N1Z C9Z 1.424(19) . ? N2Z C15Z 1.29(2) . ? N2Z C14Z 1.407(19) . ? N3Z O9Z 1.231(19) . ? N3Z O8Z 1.261(19) . ? N3Z O7Z 1.293(19) . ? N4Z O10Z 1.247(18) . ? N4Z O12Z 1.249(18) . ? N4Z O11Z 1.249(19) . ? O1Z C2Z 1.38(2) . ? O1Z C1Z 1.47(2) . ? O2Z C7Z 1.317(18) . ? O3Z C21Z 1.352(19) . ? O4Z C20Z 1.407(19) . ? O4Z C22Z 1.45(2) . ? O6Z H6ZA 0.8200 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.39(3) . ? C2 C7 1.40(2) . ? C3 C4 1.39(3) . ? C3 H3A 0.9300 . ? C4 C5 1.37(3) . ? C5 C6 1.37(3) . ? C5 H5B 0.9300 . ? C6 C7 1.40(3) . ? C6 C8 1.43(3) . ? C8 H8A 0.9300 . ? C9 C10 1.39(2) . ? C9 C14 1.41(2) . ? C10 C11 1.34(2) . ? C10 H10A 0.9300 . ? C11 C12 1.37(3) . ? C11 H11A 0.9300 . ? C12 C13 1.39(3) . ? C12 H12A 0.9300 . ? C13 C14 1.35(2) . ? C13 H13A 0.9300 . ? C15 C16 1.47(2) . ? C15 H15A 0.9300 . ? C16 C21 1.39(2) . ? C16 C17 1.41(2) . ? C17 C18 1.37(2) . ? C17 H17A 0.9300 . ? C18 C19 1.36(2) . ? C19 C20 1.37(2) . ? C19 H19A 0.9300 . ? C20 C21 1.45(2) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C1X H1XA 0.9600 . ? C1X H1XB 0.9600 . ? C1X H1XC 0.9600 . ? C2X C3X 1.36(2) . ? C2X C7X 1.41(2) . ? C3X C4X 1.44(3) . ? C3X H3XA 0.9300 . ? C4X C5X 1.43(3) . ? C5X C6X 1.36(2) . ? C5X H5XA 0.9300 . ? C6X C7X 1.39(2) . ? C6X C8X 1.49(2) . ? C8X H8XA 0.9300 . ? C9X C10X 1.36(2) . ? C9X C14X 1.39(2) . ? C10X C11X 1.34(2) . ? C10X H10B 0.9300 . ? C11X C12X 1.39(2) . ? C11X H11B 0.9300 . ? C12X C13X 1.38(2) . ? C12X H12B 0.9300 . ? C13X C14X 1.38(2) . ? C13X H13B 0.9300 . ? C15X C16X 1.47(2) . ? C15X H15B 0.9300 . ? C16X C17X 1.36(2) . ? C16X C21X 1.42(2) . ? C17X C18X 1.34(2) . ? C17X H17B 0.9300 . ? C18X C19X 1.40(2) . ? C19X C20X 1.36(2) . ? C19X H19B 0.9300 . ? C20X C21X 1.38(2) . ? C22X H22D 0.9600 . ? C22X H22E 0.9600 . ? C22X H22F 0.9600 . ? C1Y H1YA 0.9600 . ? C1Y H1YB 0.9600 . ? C1Y H1YC 0.9600 . ? C2Y C3Y 1.36(2) . ? C2Y C7Y 1.38(2) . ? C3Y C4Y 1.37(2) . ? C3Y H3YA 0.9300 . ? C4Y C5Y 1.37(2) . ? C5Y C6Y 1.40(2) . ? C5Y H5YA 0.9300 . ? C6Y C7Y 1.39(2) . ? C6Y C8Y 1.46(2) . ? C8Y H8YA 0.9300 . ? C9Y C10Y 1.39(2) . ? C9Y C14Y 1.42(2) . ? C10Y C11Y 1.36(2) . ? C10Y H10C 0.9300 . ? C11Y C12Y 1.38(3) . ? C11Y H11C 0.9300 . ? C12Y C13Y 1.37(3) . ? C12Y H12C 0.9300 . ? C13Y C14Y 1.39(2) . ? C13Y H13C 0.9300 . ? C15Y C16Y 1.47(2) . ? C15Y H15C 0.9300 . ? C16Y C21Y 1.388(19) . ? C16Y C17Y 1.40(2) . ? C17Y C18Y 1.33(2) . ? C17Y H17C 0.9300 . ? C18Y C19Y 1.39(2) . ? C19Y C20Y 1.41(2) . ? C19Y H19C 0.9300 . ? C20Y C21Y 1.41(2) . ? C22Y H22G 0.9600 . ? C22Y H22H 0.9600 . ? C22Y H22I 0.9600 . ? C1Z H1ZA 0.9600 . ? C1Z H1ZB 0.9600 . ? C1Z H1ZC 0.9600 . ? C2Z C7Z 1.38(2) . ? C2Z C3Z 1.41(2) . ? C3Z C4Z 1.36(3) . ? C3Z H3ZA 0.9300 . ? C4Z C5Z 1.38(3) . ? C5Z C6Z 1.43(2) . ? C5Z H5ZB 0.9300 . ? C6Z C7Z 1.40(2) . ? C6Z C8Z 1.45(2) . ? C8Z H8ZA 0.9300 . ? C9Z C14Z 1.38(2) . ? C9Z C10Z 1.40(2) . ? C10Z C11Z 1.41(3) . ? C10Z H10D 0.9300 . ? C11Z C12Z 1.37(2) . ? C11Z H11D 0.9300 . ? C12Z C13Z 1.42(2) . ? C12Z H12D 0.9300 . ? C13Z C14Z 1.40(2) . ? C13Z H13D 0.9300 . ? C15Z C16Z 1.46(2) . ? C15Z H15D 0.9300 . ? C16Z C21Z 1.40(2) . ? C16Z C17Z 1.41(2) . ? C17Z C18Z 1.35(2) . ? C17Z H17D 0.9300 . ? C18Z C19Z 1.39(2) . ? C19Z C20Z 1.34(2) . ? C19Z H19D 0.9300 . ? C20Z C21Z 1.41(2) . ? C22Z H22J 0.9600 . ? C22Z H22K 0.9600 . ? C22Z H22L 0.9600 . ? N5 O13 1.290(10) . ? N5 O15 1.290(10) . ? N5 O14 1.290(10) . ? N5' O14' 1.277(10) . ? N5' O15' 1.282(10) . ? N5' O13' 1.287(10) . ? 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 O2 Eu1 O6 137.6(5) . . ? O2 Eu1 O5 79.2(5) . . ? O6 Eu1 O5 75.1(5) . . ? O2 Eu1 O3 67.5(4) . . ? O6 Eu1 O3 137.6(5) . . ? O5 Eu1 O3 80.3(5) . . ? O2 Eu1 O10 64.2(4) . . ? O6 Eu1 O10 146.9(5) . . ? O5 Eu1 O10 137.8(5) . . ? O3 Eu1 O10 67.3(4) . . ? O2 Eu1 O8 106.2(5) . . ? O6 Eu1 O8 75.4(5) . . ? O5 Eu1 O8 140.0(5) . . ? O3 Eu1 O8 139.0(4) . . ? O10 Eu1 O8 73.6(5) . . ? O2 Eu1 O7 139.1(4) . . ? O6 Eu1 O7 76.3(5) . . ? O5 Eu1 O7 140.8(5) . . ? O3 Eu1 O7 104.3(4) . . ? O10 Eu1 O7 75.6(5) . . ? O8 Eu1 O7 52.6(5) . . ? O2 Eu1 O1 64.1(4) . . ? O6 Eu1 O1 78.6(5) . . ? O5 Eu1 O1 80.3(5) . . ? O3 Eu1 O1 130.3(4) . . ? O10 Eu1 O1 100.3(4) . . ? O8 Eu1 O1 67.9(5) . . ? O7 Eu1 O1 119.3(4) . . ? O2 Eu1 O4 127.1(4) . . ? O6 Eu1 O4 79.2(5) . . ? O5 Eu1 O4 77.7(5) . . ? O3 Eu1 O4 62.0(4) . . ? O10 Eu1 O4 107.6(4) . . ? O8 Eu1 O4 122.0(5) . . ? O7 Eu1 O4 71.0(4) . . ? O1 Eu1 O4 152.1(4) . . ? O2 Eu1 N3 124.3(5) . . ? O6 Eu1 N3 75.5(6) . . ? O5 Eu1 N3 150.6(5) . . ? O3 Eu1 N3 123.0(5) . . ? O10 Eu1 N3 71.5(5) . . ? O8 Eu1 N3 26.4(5) . . ? O7 Eu1 N3 26.3(5) . . ? O1 Eu1 N3 94.0(5) . . ? O4 Eu1 N3 96.8(5) . . ? O2 Eu1 Eu2 38.3(3) . . ? O6 Eu1 Eu2 173.1(4) . . ? O5 Eu1 Eu2 98.0(4) . . ? O3 Eu1 Eu2 39.3(3) . . ? O10 Eu1 Eu2 40.0(3) . . ? O8 Eu1 Eu2 110.5(4) . . ? O7 Eu1 Eu2 110.0(3) . . ? O1 Eu1 Eu2 100.0(3) . . ? O4 Eu1 Eu2 99.9(3) . . ? N3 Eu1 Eu2 111.4(4) . . ? O2 Eu1 H6A 129.2 . . ? O6 Eu1 H6A 16.3 . . ? O5 Eu1 H6A 59.1 . . ? O3 Eu1 H6A 125.1 . . ? O10 Eu1 H6A 163.0 . . ? O8 Eu1 H6A 91.2 . . ? O7 Eu1 H6A 89.2 . . ? O1 Eu1 H6A 80.4 . . ? O4 Eu1 H6A 73.7 . . ? N3 Eu1 H6A 91.5 . . ? Eu2 Eu1 H6A 156.9 . . ? O2 Eu2 O2X 131.3(4) . . ? O2 Eu2 O3 68.4(4) . . ? O2X Eu2 O3 157.4(3) . . ? O2 Eu2 O10 64.8(4) . . ? O2X Eu2 O10 126.7(4) . . ? O3 Eu2 O10 68.3(4) . . ? O2 Eu2 O3X 161.8(4) . . ? O2X Eu2 O3X 66.8(3) . . ? O3 Eu2 O3X 94.3(3) . . ? O10 Eu2 O3X 104.2(4) . . ? O2 Eu2 N2 103.4(4) . . ? O2X Eu2 N2 91.5(4) . . ? O3 Eu2 N2 70.8(4) . . ? O10 Eu2 N2 138.9(4) . . ? O3X Eu2 N2 74.9(4) . . ? O2 Eu2 N1 71.0(4) . . ? O2X Eu2 N1 75.6(4) . . ? O3 Eu2 N1 106.8(4) . . ? O10 Eu2 N1 133.9(4) . . ? O3X Eu2 N1 121.8(4) . . ? N2 Eu2 N1 63.1(4) . . ? O2 Eu2 O1X 76.1(4) . . ? O2X Eu2 O1X 60.4(3) . . ? O3 Eu2 O1X 142.2(3) . . ? O10 Eu2 O1X 85.3(4) . . ? O3X Eu2 O1X 118.9(3) . . ? N2 Eu2 O1X 132.1(4) . . ? N1 Eu2 O1X 72.1(4) . . ? O2 Eu2 O11 102.3(4) . . ? O2X Eu2 O11 80.0(4) . . ? O3 Eu2 O11 108.9(4) . . ? O10 Eu2 O11 47.8(4) . . ? O3X Eu2 O11 77.1(4) . . ? N2 Eu2 O11 151.8(4) . . ? N1 Eu2 O11 137.8(4) . . ? O1X Eu2 O11 65.9(4) . . ? O2 Eu2 N4 83.8(4) . . ? O2X Eu2 N4 103.9(4) . . ? O3 Eu2 N4 87.7(4) . . ? O10 Eu2 N4 23.6(4) . . ? O3X Eu2 N4 89.9(4) . . ? N2 Eu2 N4 152.2(4) . . ? N1 Eu2 N4 142.9(4) . . ? O1X Eu2 N4 75.7(4) . . ? O11 Eu2 N4 24.2(4) . . ? O2 Eu2 Eu1 38.6(3) . . ? O2X Eu2 Eu1 162.1(2) . . ? O3 Eu2 Eu1 40.1(2) . . ? O10 Eu2 Eu1 40.4(3) . . ? O3X Eu2 Eu1 123.6(2) . . ? N2 Eu2 Eu1 105.0(3) . . ? N1 Eu2 Eu1 105.5(3) . . ? O1X Eu2 Eu1 102.6(2) . . ? O11 Eu2 Eu1 88.2(3) . . ? N4 Eu2 Eu1 64.1(3) . . ? O2 Eu2 Eu3 163.1(3) . . ? O2X Eu2 Eu3 33.2(2) . . ? O3 Eu2 Eu3 128.3(3) . . ? O10 Eu2 Eu3 116.1(3) . . ? O3X Eu2 Eu3 34.2(2) . . ? N2 Eu2 Eu3 86.6(3) . . ? N1 Eu2 Eu3 102.6(3) . . ? O1X Eu2 Eu3 87.1(2) . . ? O11 Eu2 Eu3 71.6(3) . . ? N4 Eu2 Eu3 93.7(3) . . ? Eu1 Eu2 Eu3 151.88(3) . . ? O3Y Eu3 O2Y 68.5(3) . . ? O3Y Eu3 O2X 141.0(3) . . ? O2Y Eu3 O2X 148.1(3) . . ? O3Y Eu3 O3X 82.2(3) . . ? O2Y Eu3 O3X 141.8(3) . . ? O2X Eu3 O3X 68.3(3) . . ? O3Y Eu3 N2X 94.3(4) . . ? O2Y Eu3 N2X 84.2(3) . . ? O2X Eu3 N2X 101.1(4) . . ? O3X Eu3 N2X 73.8(4) . . ? O3Y Eu3 N2Y 73.6(4) . . ? O2Y Eu3 N2Y 99.8(4) . . ? O2X Eu3 N2Y 83.5(4) . . ? O3X Eu3 N2Y 94.6(4) . . ? N2X Eu3 N2Y 164.6(4) . . ? O3Y Eu3 N1Y 111.1(4) . . ? O2Y Eu3 N1Y 69.1(4) . . ? O2X Eu3 N1Y 84.8(4) . . ? O3X Eu3 N1Y 147.5(3) . . ? N2X Eu3 N1Y 131.3(4) . . ? N2Y Eu3 N1Y 63.4(4) . . ? O3Y Eu3 N1X 147.0(3) . . ? O2Y Eu3 N1X 84.7(4) . . ? O2X Eu3 N1X 70.4(4) . . ? O3X Eu3 N1X 111.1(4) . . ? N2X Eu3 N1X 63.1(4) . . ? N2Y Eu3 N1X 131.9(4) . . ? N1Y Eu3 N1X 74.3(4) . . ? O3Y Eu3 Eu4 35.6(2) . . ? O2Y Eu3 Eu4 33.6(2) . . ? O2X Eu3 Eu4 175.0(3) . . ? O3X Eu3 Eu4 111.6(2) . . ? N2X Eu3 Eu4 83.6(3) . . ? N2Y Eu3 Eu4 91.5(3) . . ? N1Y Eu3 Eu4 93.6(3) . . ? N1X Eu3 Eu4 113.8(3) . . ? O3Y Eu3 Eu2 111.1(2) . . ? O2Y Eu3 Eu2 175.8(2) . . ? O2X Eu3 Eu2 33.7(2) . . ? O3X Eu3 Eu2 35.2(2) . . ? N2X Eu3 Eu2 91.7(3) . . ? N2Y Eu3 Eu2 84.0(3) . . ? N1Y Eu3 Eu2 114.5(3) . . ? N1X Eu3 Eu2 94.2(3) . . ? Eu4 Eu3 Eu2 145.18(3) . . ? O2Y Eu4 O3Z 156.3(3) . . ? O2Y Eu4 O2Z 133.3(4) . . ? O3Z Eu4 O2Z 68.0(4) . . ? O2Y Eu4 O3Y 66.6(3) . . ? O3Z Eu4 O3Y 93.2(3) . . ? O2Z Eu4 O3Y 159.9(4) . . ? O2Y Eu4 O10Z 127.7(4) . . ? O3Z Eu4 O10Z 65.7(4) . . ? O2Z Eu4 O10Z 66.8(4) . . ? O3Y Eu4 O10Z 99.9(4) . . ? O2Y Eu4 N1Z 76.8(4) . . ? O3Z Eu4 N1Z 106.9(4) . . ? O2Z Eu4 N1Z 71.2(4) . . ? O3Y Eu4 N1Z 123.2(4) . . ? O10Z Eu4 N1Z 136.9(4) . . ? O2Y Eu4 N2Z 91.4(4) . . ? O3Z Eu4 N2Z 70.8(4) . . ? O2Z Eu4 N2Z 102.9(4) . . ? O3Y Eu4 N2Z 75.8(4) . . ? O10Z Eu4 N2Z 136.0(4) . . ? N1Z Eu4 N2Z 62.9(4) . . ? O2Y Eu4 O1Y 61.4(3) . . ? O3Z Eu4 O1Y 142.3(3) . . ? O2Z Eu4 O1Y 76.5(4) . . ? O3Y Eu4 O1Y 119.8(3) . . ? O10Z Eu4 O1Y 89.5(4) . . ? N1Z Eu4 O1Y 71.4(4) . . ? N2Z Eu4 O1Y 131.2(4) . . ? O2Y Eu4 O11Z 80.5(4) . . ? O3Z Eu4 O11Z 108.7(4) . . ? O2Z Eu4 O11Z 100.2(4) . . ? O3Y Eu4 O11Z 78.8(4) . . ? O10Z Eu4 O11Z 47.3(4) . . ? N1Z Eu4 O11Z 136.5(4) . . ? N2Z Eu4 O11Z 154.4(4) . . ? O1Y Eu4 O11Z 65.2(4) . . ? O2Y Eu4 N4Z 104.6(4) . . ? O3Z Eu4 N4Z 86.0(4) . . ? O2Z Eu4 N4Z 84.2(4) . . ? O3Y Eu4 N4Z 87.9(3) . . ? O10Z Eu4 N4Z 23.3(4) . . ? N1Z Eu4 N4Z 144.4(4) . . ? N2Z Eu4 N4Z 150.5(4) . . ? O1Y Eu4 N4Z 78.3(4) . . ? O11Z Eu4 N4Z 24.2(4) . . ? O2Y Eu4 C14Z 71.4(4) . . ? O3Z Eu4 C14Z 93.9(4) . . ? O2Z Eu4 C14Z 106.7(4) . . ? O3Y Eu4 C14Z 80.5(3) . . ? O10Z Eu4 C14Z 159.6(4) . . ? N1Z Eu4 C14Z 46.5(4) . . ? N2Z Eu4 C14Z 24.1(4) . . ? O1Y Eu4 C14Z 108.1(3) . . ? O11Z Eu4 C14Z 149.9(4) . . ? N4Z Eu4 C14Z 168.3(4) . . ? O2Y Eu4 Eu5 163.0(2) . . ? O3Z Eu4 Eu5 39.6(2) . . ? O2Z Eu4 Eu5 39.5(3) . . ? O3Y Eu4 Eu5 120.8(2) . . ? O10Z Eu4 Eu5 39.3(3) . . ? N1Z Eu4 Eu5 106.9(3) . . ? N2Z Eu4 Eu5 105.1(3) . . ? O1Y Eu4 Eu5 103.5(2) . . ? O11Z Eu4 Eu5 86.0(3) . . ? N4Z Eu4 Eu5 62.5(3) . . ? C14Z Eu4 Eu5 123.5(3) . . ? O6Z Eu5 O10Z 139.9(5) . . ? O6Z Eu5 O2Z 80.3(5) . . ? O10Z Eu5 O2Z 67.8(4) . . ? O6Z Eu5 O5Z 72.4(6) . . ? O10Z Eu5 O5Z 147.6(5) . . ? O2Z Eu5 O5Z 136.7(5) . . ? O6Z Eu5 O3Z 79.4(5) . . ? O10Z Eu5 O3Z 66.4(4) . . ? O2Z Eu5 O3Z 66.8(4) . . ? O5Z Eu5 O3Z 136.2(5) . . ? O6Z Eu5 O8Z 140.7(5) . . ? O10Z Eu5 O8Z 74.4(4) . . ? O2Z Eu5 O8Z 107.4(4) . . ? O5Z Eu5 O8Z 76.9(5) . . ? O3Z Eu5 O8Z 139.5(4) . . ? O6Z Eu5 O7Z 137.1(5) . . ? O10Z Eu5 O7Z 75.3(4) . . ? O2Z Eu5 O7Z 141.9(4) . . ? O5Z Eu5 O7Z 75.1(5) . . ? O3Z Eu5 O7Z 106.9(4) . . ? O8Z Eu5 O7Z 51.6(4) . . ? O6Z Eu5 O4Z 78.7(5) . . ? O10Z Eu5 O4Z 102.2(4) . . ? O2Z Eu5 O4Z 128.3(4) . . ? O5Z Eu5 O4Z 78.7(5) . . ? O3Z Eu5 O4Z 63.2(4) . . ? O8Z Eu5 O4Z 118.7(4) . . ? O7Z Eu5 O4Z 68.0(4) . . ? O6Z Eu5 O1Z 81.7(5) . . ? O10Z Eu5 O1Z 102.6(4) . . ? O2Z Eu5 O1Z 62.0(4) . . ? O5Z Eu5 O1Z 81.0(5) . . ? O3Z Eu5 O1Z 127.6(4) . . ? O8Z Eu5 O1Z 69.6(4) . . ? O7Z Eu5 O1Z 119.9(4) . . ? O4Z Eu5 O1Z 155.1(4) . . ? O6Z Eu5 N3Z 146.8(5) . . ? O10Z Eu5 N3Z 73.1(4) . . ? O2Z Eu5 N3Z 126.8(4) . . ? O5Z Eu5 N3Z 74.4(5) . . ? O3Z Eu5 N3Z 126.0(4) . . ? O8Z Eu5 N3Z 25.4(4) . . ? O7Z Eu5 N3Z 26.2(4) . . ? O4Z Eu5 N3Z 93.7(4) . . ? O1Z Eu5 N3Z 94.4(4) . . ? O6Z Eu5 Eu4 98.9(4) . . ? O10Z Eu5 Eu4 41.1(3) . . ? O2Z Eu5 Eu4 39.0(3) . . ? O5Z Eu5 Eu4 171.3(4) . . ? O3Z Eu5 Eu4 38.7(3) . . ? O8Z Eu5 Eu4 111.1(3) . . ? O7Z Eu5 Eu4 112.3(3) . . ? O4Z Eu5 Eu4 99.6(3) . . ? O1Z Eu5 Eu4 98.4(3) . . ? N3Z Eu5 Eu4 114.2(3) . . ? Br1' Br1 C4 90.0(14) . . ? Br1 Br1' C4 62.8(12) . . ? Br22 Br11 C4X 75.1(12) . . ? Br11 Br22 C4X 75.8(11) . . ? C8 N1 C9 120.6(15) . . ? C8 N1 Eu2 127.7(12) . . ? C9 N1 Eu2 111.6(10) . . ? C15 N2 C14 117.3(14) . . ? C15 N2 Eu2 131.0(12) . . ? C14 N2 Eu2 111.4(10) . . ? O9 N3 O7 120(2) . . ? O9 N3 O8 122(2) . . ? O7 N3 O8 118.4(17) . . ? O9 N3 Eu1 175.0(16) . . ? O7 N3 Eu1 59.6(10) . . ? O8 N3 Eu1 59.0(10) . . ? O11 N4 O12 122.2(17) . . ? O11 N4 O10 111.1(15) . . ? O12 N4 O10 126.6(15) . . ? O11 N4 Eu2 61.9(9) . . ? O12 N4 Eu2 172.7(12) . . ? O10 N4 Eu2 49.4(8) . . ? C2 O1 C1 114.1(15) . . ? C2 O1 Eu1 118.5(10) . . ? C1 O1 Eu1 126.9(12) . . ? C7 O2 Eu2 132.6(10) . . ? C7 O2 Eu1 123.1(10) . . ? Eu2 O2 Eu1 103.0(4) . . ? C21 O3 Eu2 135.5(10) . . ? C21 O3 Eu1 123.4(10) . . ? Eu2 O3 Eu1 100.6(4) . . ? C20 O4 C22 118.7(13) . . ? C20 O4 Eu1 117.1(9) . . ? C22 O4 Eu1 123.1(11) . . ? Eu1 O6 H6A 109.1 . . ? N3 O7 Eu1 94.2(12) . . ? N3 O8 Eu1 94.5(11) . . ? N4 O10 Eu2 107.0(10) . . ? N4 O10 Eu1 153.4(11) . . ? Eu2 O10 Eu1 99.6(5) . . ? N4 O11 Eu2 93.9(11) . . ? C8X N1X C9X 119.0(13) . . ? C8X N1X Eu3 126.4(10) . . ? C9X N1X Eu3 114.4(9) . . ? C15X N2X C14X 120.3(12) . . ? C15X N2X Eu3 127.3(10) . . ? C14X N2X Eu3 112.3(8) . . ? C2X O1X C1X 116.9(12) . . ? C2X O1X Eu2 112.4(8) . . ? C1X O1X Eu2 129.0(9) . . ? C7X O2X Eu3 125.0(9) . . ? C7X O2X Eu2 121.5(9) . . ? Eu3 O2X Eu2 113.1(4) . . ? C21X O3X Eu3 123.9(8) . . ? C21X O3X Eu2 123.8(8) . . ? Eu3 O3X Eu2 110.6(4) . . ? C20X O4X C22X 117.8(11) . . ? C8Y N1Y C9Y 119.4(13) . . ? C8Y N1Y Eu3 126.4(10) . . ? C9Y N1Y Eu3 113.3(9) . . ? C15Y N2Y C14Y 121.1(14) . . ? C15Y N2Y Eu3 125.4(10) . . ? C14Y N2Y Eu3 113.4(10) . . ? C2Y O1Y C1Y 118.8(11) . . ? C2Y O1Y Eu4 112.8(7) . . ? C1Y O1Y Eu4 127.8(9) . . ? C7Y O2Y Eu3 124.0(9) . . ? C7Y O2Y Eu4 122.0(9) . . ? Eu3 O2Y Eu4 113.0(4) . . ? C21Y O3Y Eu3 123.7(8) . . ? C21Y O3Y Eu4 124.2(9) . . ? Eu3 O3Y Eu4 110.4(4) . . ? C20Y O4Y C22Y 118.7(11) . . ? C8Z N1Z C9Z 120.1(14) . . ? C8Z N1Z Eu4 129.9(11) . . ? C9Z N1Z Eu4 109.8(9) . . ? C15Z N2Z C14Z 120.1(13) . . ? C15Z N2Z Eu4 130.9(11) . . ? C14Z N2Z Eu4 108.7(10) . . ? O9Z N3Z O8Z 123.5(16) . . ? O9Z N3Z O7Z 120.5(17) . . ? O8Z N3Z O7Z 116.0(15) . . ? O9Z N3Z Eu5 178.8(14) . . ? O8Z N3Z Eu5 57.7(8) . . ? O7Z N3Z Eu5 58.3(8) . . ? O10Z N4Z O12Z 124.3(16) . . ? O10Z N4Z O11Z 112.8(15) . . ? O12Z N4Z O11Z 122.9(17) . . ? O10Z N4Z Eu4 51.3(8) . . ? O12Z N4Z Eu4 173.6(12) . . ? O11Z N4Z Eu4 61.9(9) . . ? C2Z O1Z C1Z 116.8(14) . . ? C2Z O1Z Eu5 119.4(9) . . ? C1Z O1Z Eu5 123.2(12) . . ? C7Z O2Z Eu4 133.0(10) . . ? C7Z O2Z Eu5 124.6(10) . . ? Eu4 O2Z Eu5 101.5(4) . . ? C21Z O3Z Eu4 137.5(9) . . ? C21Z O3Z Eu5 120.7(9) . . ? Eu4 O3Z Eu5 101.7(4) . . ? C20Z O4Z C22Z 113.3(13) . . ? C20Z O4Z Eu5 118.3(10) . . ? C22Z O4Z Eu5 126.7(10) . . ? Eu5 O6Z H6ZA 109.5 . . ? N3Z O7Z Eu5 95.5(10) . . ? N3Z O8Z Eu5 96.9(10) . . ? N4Z O10Z Eu5 153.9(11) . . ? N4Z O10Z Eu4 105.4(10) . . ? Eu5 O10Z Eu4 99.6(4) . . ? N4Z O11Z Eu4 93.9(11) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O1 C2 C3 123.2(19) . . ? O1 C2 C7 114.7(16) . . ? C3 C2 C7 122(2) . . ? C2 C3 C4 118(2) . . ? C2 C3 H3A 121.0 . . ? C4 C3 H3A 121.0 . . ? C5 C4 C3 119(2) . . ? C5 C4 Br1 124.3(19) . . ? C3 C4 Br1 117.0(18) . . ? C5 C4 Br1' 114.2(19) . . ? C3 C4 Br1' 118.0(19) . . ? Br1 C4 Br1' 27.2(6) . . ? C4 C5 C6 124(2) . . ? C4 C5 H5B 117.8 . . ? C6 C5 H5B 117.8 . . ? C5 C6 C7 117.0(19) . . ? C5 C6 C8 120(2) . . ? C7 C6 C8 123.1(17) . . ? O2 C7 C6 122.9(16) . . ? O2 C7 C2 118.2(16) . . ? C6 C7 C2 118.6(17) . . ? N1 C8 C6 127.4(18) . . ? N1 C8 H8A 116.3 . . ? C6 C8 H8A 116.3 . . ? C10 C9 C14 118.8(16) . . ? C10 C9 N1 125.0(16) . . ? C14 C9 N1 116.1(14) . . ? C11 C10 C9 120.6(19) . . ? C11 C10 H10A 119.7 . . ? C9 C10 H10A 119.7 . . ? C10 C11 C12 120.3(19) . . ? C10 C11 H11A 119.8 . . ? C12 C11 H11A 119.8 . . ? C11 C12 C13 120.2(18) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C14 C13 C12 119.5(19) . . ? C14 C13 H13A 120.3 . . ? C12 C13 H13A 120.3 . . ? C13 C14 C9 120.3(16) . . ? C13 C14 N2 125.5(16) . . ? C9 C14 N2 114.1(14) . . ? N2 C15 C16 127.2(16) . . ? N2 C15 H15A 116.4 . . ? C16 C15 H15A 116.4 . . ? C21 C16 C17 122.4(17) . . ? C21 C16 C15 121.4(15) . . ? C17 C16 C15 115.8(16) . . ? C18 C17 C16 118.7(17) . . ? C18 C17 H17A 120.7 . . ? C16 C17 H17A 120.7 . . ? C19 C18 C17 121.5(17) . . ? C19 C18 Br2 120.6(14) . . ? C17 C18 Br2 117.8(14) . . ? C18 C19 C20 120.3(17) . . ? C18 C19 H19A 119.9 . . ? C20 C19 H19A 119.9 . . ? C19 C20 O4 125.2(15) . . ? C19 C20 C21 121.3(16) . . ? O4 C20 C21 113.3(13) . . ? O3 C21 C16 127.0(16) . . ? O3 C21 C20 117.4(14) . . ? C16 C21 C20 115.6(15) . . ? O4 C22 H22A 109.5 . . ? O4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O1X C1X H1XA 109.5 . . ? O1X C1X H1XB 109.5 . . ? H1XA C1X H1XB 109.5 . . ? O1X C1X H1XC 109.5 . . ? H1XA C1X H1XC 109.5 . . ? H1XB C1X H1XC 109.5 . . ? O1X C2X C3X 124.3(15) . . ? O1X C2X C7X 113.2(13) . . ? C3X C2X C7X 122.5(16) . . ? C2X C3X C4X 117.7(18) . . ? C2X C3X H3XA 121.1 . . ? C4X C3X H3XA 121.1 . . ? C5X C4X C3X 119.1(18) . . ? C5X C4X Br22 120.2(15) . . ? C3X C4X Br22 120.2(16) . . ? C5X C4X Br11 118.0(15) . . ? C3X C4X Br11 118.1(16) . . ? Br22 C4X Br11 29.1(5) . . ? C6X C5X C4X 121.3(18) . . ? C6X C5X H5XA 119.4 . . ? C4X C5X H5XA 119.4 . . ? C5X C6X C7X 119.3(15) . . ? C5X C6X C8X 117.3(15) . . ? C7X C6X C8X 123.0(14) . . ? O2X C7X C6X 123.2(14) . . ? O2X C7X C2X 116.3(13) . . ? C6X C7X C2X 119.9(15) . . ? N1X C8X C6X 123.8(14) . . ? N1X C8X H8XA 118.1 . . ? C6X C8X H8XA 118.1 . . ? C10X C9X C14X 118.3(13) . . ? C10X C9X N1X 127.1(14) . . ? C14X C9X N1X 114.6(13) . . ? C11X C10X C9X 122.0(15) . . ? C11X C10X H10B 119.0 . . ? C9X C10X H10B 119.0 . . ? C10X C11X C12X 120.7(16) . . ? C10X C11X H11B 119.6 . . ? C12X C11X H11B 119.6 . . ? C13X C12X C11X 118.8(15) . . ? C13X C12X H12B 120.6 . . ? C11X C12X H12B 120.6 . . ? C14X C13X C12X 119.6(15) . . ? C14X C13X H13B 120.2 . . ? C12X C13X H13B 120.2 . . ? C13X C14X C9X 120.5(13) . . ? C13X C14X N2X 121.9(13) . . ? C9X C14X N2X 117.5(12) . . ? N2X C15X C16X 126.0(14) . . ? N2X C15X H15B 117.0 . . ? C16X C15X H15B 117.0 . . ? C17X C16X C21X 120.7(14) . . ? C17X C16X C15X 115.7(13) . . ? C21X C16X C15X 123.4(13) . . ? C18X C17X C16X 119.9(14) . . ? C18X C17X H17B 120.0 . . ? C16X C17X H17B 120.0 . . ? C17X C18X C19X 122.0(14) . . ? C17X C18X Br2X 120.8(11) . . ? C19X C18X Br2X 117.2(11) . . ? C20X C19X C18X 117.6(14) . . ? C20X C19X H19B 121.2 . . ? C18X C19X H19B 121.2 . . ? C19X C20X C21X 122.5(14) . . ? C19X C20X O4X 123.6(13) . . ? C21X C20X O4X 113.7(12) . . ? O3X C21X C20X 119.7(13) . . ? O3X C21X C16X 123.4(13) . . ? C20X C21X C16X 116.9(13) . . ? O4X C22X H22D 109.5 . . ? O4X C22X H22E 109.5 . . ? H22D C22X H22E 109.5 . . ? O4X C22X H22F 109.5 . . ? H22D C22X H22F 109.5 . . ? H22E C22X H22F 109.5 . . ? O1Y C1Y H1YA 109.5 . . ? O1Y C1Y H1YB 109.5 . . ? H1YA C1Y H1YB 109.5 . . ? O1Y C1Y H1YC 109.5 . . ? H1YA C1Y H1YC 109.5 . . ? H1YB C1Y H1YC 109.5 . . ? C3Y C2Y C7Y 121.6(15) . . ? C3Y C2Y O1Y 124.3(13) . . ? C7Y C2Y O1Y 114.1(12) . . ? C2Y C3Y C4Y 117.2(15) . . ? C2Y C3Y H3YA 121.4 . . ? C4Y C3Y H3YA 121.4 . . ? C5Y C4Y C3Y 123.0(16) . . ? C5Y C4Y Br1Y 118.0(13) . . ? C3Y C4Y Br1Y 119.0(13) . . ? C4Y C5Y C6Y 119.7(17) . . ? C4Y C5Y H5YA 120.1 . . ? C6Y C5Y H5YA 120.1 . . ? C7Y C6Y C5Y 117.1(15) . . ? C7Y C6Y C8Y 123.8(14) . . ? C5Y C6Y C8Y 118.7(15) . . ? C2Y C7Y O2Y 117.3(13) . . ? C2Y C7Y C6Y 121.0(14) . . ? O2Y C7Y C6Y 121.6(13) . . ? N1Y C8Y C6Y 123.3(14) . . ? N1Y C8Y H8YA 118.3 . . ? C6Y C8Y H8YA 118.3 . . ? C10Y C9Y C14Y 119.9(15) . . ? C10Y C9Y N1Y 125.9(15) . . ? C14Y C9Y N1Y 114.1(14) . . ? C11Y C10Y C9Y 119.7(17) . . ? C11Y C10Y H10C 120.1 . . ? C9Y C10Y H10C 120.1 . . ? C10Y C11Y C12Y 119.9(17) . . ? C10Y C11Y H11C 120.0 . . ? C12Y C11Y H11C 120.0 . . ? C13Y C12Y C11Y 121.8(18) . . ? C13Y C12Y H12C 119.1 . . ? C11Y C12Y H12C 119.1 . . ? C12Y C13Y C14Y 119.6(18) . . ? C12Y C13Y H13C 120.2 . . ? C14Y C13Y H13C 120.2 . . ? C13Y C14Y N2Y 123.7(15) . . ? C13Y C14Y C9Y 118.7(15) . . ? N2Y C14Y C9Y 117.6(14) . . ? N2Y C15Y C16Y 128.2(14) . . ? N2Y C15Y H15C 115.9 . . ? C16Y C15Y H15C 115.9 . . ? C21Y C16Y C17Y 121.3(14) . . ? C21Y C16Y C15Y 122.9(13) . . ? C17Y C16Y C15Y 115.8(13) . . ? C18Y C17Y C16Y 119.0(14) . . ? C18Y C17Y H17C 120.5 . . ? C16Y C17Y H17C 120.5 . . ? C17Y C18Y C19Y 123.4(14) . . ? C17Y C18Y Br2Y 120.1(12) . . ? C19Y C18Y Br2Y 116.4(12) . . ? C18Y C19Y C20Y 117.6(14) . . ? C18Y C19Y H19C 121.2 . . ? C20Y C19Y H19C 121.2 . . ? O4Y C20Y C19Y 122.9(13) . . ? O4Y C20Y C21Y 116.5(13) . . ? C19Y C20Y C21Y 120.5(13) . . ? O3Y C21Y C16Y 123.9(13) . . ? O3Y C21Y C20Y 118.2(12) . . ? C16Y C21Y C20Y 117.8(13) . . ? O4Y C22Y H22G 109.5 . . ? O4Y C22Y H22H 109.5 . . ? H22G C22Y H22H 109.5 . . ? O4Y C22Y H22I 109.5 . . ? H22G C22Y H22I 109.5 . . ? H22H C22Y H22I 109.5 . . ? O1Z C1Z H1ZA 109.5 . . ? O1Z C1Z H1ZB 109.5 . . ? H1ZA C1Z H1ZB 109.5 . . ? O1Z C1Z H1ZC 109.5 . . ? H1ZA C1Z H1ZC 109.5 . . ? H1ZB C1Z H1ZC 109.5 . . ? C7Z C2Z O1Z 113.2(15) . . ? C7Z C2Z C3Z 124.2(18) . . ? O1Z C2Z C3Z 122.5(16) . . ? C4Z C3Z C2Z 115.8(18) . . ? C4Z C3Z H3ZA 122.1 . . ? C2Z C3Z H3ZA 122.1 . . ? C3Z C4Z C5Z 124.6(17) . . ? C3Z C4Z Br1Z 119.2(15) . . ? C5Z C4Z Br1Z 116.2(15) . . ? C4Z C5Z C6Z 117.7(17) . . ? C4Z C5Z H5ZB 121.2 . . ? C6Z C5Z H5ZB 121.2 . . ? C7Z C6Z C5Z 120.1(16) . . ? C7Z C6Z C8Z 124.5(15) . . ? C5Z C6Z C8Z 115.0(16) . . ? O2Z C7Z C2Z 118.6(15) . . ? O2Z C7Z C6Z 123.8(14) . . ? C2Z C7Z C6Z 117.6(15) . . ? N1Z C8Z C6Z 124.3(16) . . ? N1Z C8Z H8ZA 117.9 . . ? C6Z C8Z H8ZA 117.9 . . ? C14Z C9Z C10Z 120.1(15) . . ? C14Z C9Z N1Z 116.7(14) . . ? C10Z C9Z N1Z 122.9(15) . . ? C9Z C10Z C11Z 120.1(17) . . ? C9Z C10Z H10D 119.9 . . ? C11Z C10Z H10D 119.9 . . ? C12Z C11Z C10Z 119.0(18) . . ? C12Z C11Z H11D 120.5 . . ? C10Z C11Z H11D 120.5 . . ? C11Z C12Z C13Z 121.9(17) . . ? C11Z C12Z H12D 119.0 . . ? C13Z C12Z H12D 119.0 . . ? C14Z C13Z C12Z 117.6(16) . . ? C14Z C13Z H13D 121.2 . . ? C12Z C13Z H13D 121.2 . . ? C9Z C14Z C13Z 121.3(14) . . ? C9Z C14Z N2Z 115.7(13) . . ? C13Z C14Z N2Z 123.1(14) . . ? C9Z C14Z Eu4 78.0(9) . . ? C13Z C14Z Eu4 146.4(11) . . ? N2Z C14Z Eu4 47.2(7) . . ? N2Z C15Z C16Z 126.4(15) . . ? N2Z C15Z H15D 116.8 . . ? C16Z C15Z H15D 116.8 . . ? C21Z C16Z C17Z 117.8(15) . . ? C21Z C16Z C15Z 124.3(15) . . ? C17Z C16Z C15Z 117.5(14) . . ? C18Z C17Z C16Z 121.3(15) . . ? C18Z C17Z H17D 119.3 . . ? C16Z C17Z H17D 119.3 . . ? C17Z C18Z C19Z 120.3(16) . . ? C17Z C18Z Br2Z 121.2(13) . . ? C19Z C18Z Br2Z 118.4(14) . . ? C20Z C19Z C18Z 120.4(17) . . ? C20Z C19Z H19D 119.8 . . ? C18Z C19Z H19D 119.8 . . ? C19Z C20Z O4Z 126.8(16) . . ? C19Z C20Z C21Z 120.8(15) . . ? O4Z C20Z C21Z 112.3(14) . . ? O3Z C21Z C16Z 122.7(15) . . ? O3Z C21Z C20Z 118.0(14) . . ? C16Z C21Z C20Z 119.4(15) . . ? O4Z C22Z H22J 109.5 . . ? O4Z C22Z H22K 109.5 . . ? H22J C22Z H22K 109.5 . . ? O4Z C22Z H22L 109.5 . . ? H22J C22Z H22L 109.5 . . ? H22K C22Z H22L 109.5 . . ? O13 N5 O15 121(3) . . ? O13 N5 O14 123(3) . . ? O15 N5 O14 115.8(13) . . ? O14' N5' O15' 114(3) . . ? O14' N5' O13' 133(4) . . ? O15' N5' O13' 113(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.252 _refine_diff_density_min -1.835 _refine_diff_density_rms 0.243 # Attachment 'Complex-2_Dalton.CIF' data_Complex-2 _database_code_depnum_ccdc_archive 'CCDC 670095' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H82 Br8 N13 Nd5 O39' _chemical_formula_weight 3354.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.878(3) _cell_length_b 19.282(4) _cell_length_c 22.601(5) _cell_angle_alpha 96.53(3) _cell_angle_beta 102.92(4) _cell_angle_gamma 104.75(3) _cell_volume 6818(2) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3234 _exptl_absorpt_coefficient_mu 4.287 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.7255 _exptl_absorpt_correction_T_max 0.8142 _exptl_absorpt_process_details ; Absorption correction given as Gaussian ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 CCD _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39113 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0773 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 23946 _reflns_number_gt 16261 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XL SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ISOR was applied to all non-hydrogen atoms to allow their Uij components approximate to isotropic behavior (restraints: 948). Hydrogen atoms of water molecules were not added. ; _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^)+(0.0638P)^2^+1.2517P] 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 SHELXL _refine_ls_extinction_coef 0.0061(2) _refine_ls_number_reflns 23946 _refine_ls_number_parameters 1423 _refine_ls_number_restraints 948 _refine_ls_R_factor_all 0.1128 _refine_ls_R_factor_gt 0.0709 _refine_ls_wR_factor_ref 0.2332 _refine_ls_wR_factor_gt 0.2027 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.040 _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 Nd1 Nd 0.68902(5) 0.25941(4) -0.17141(4) 0.0397(2) Uani 1 1 d U . . Nd2 Nd 0.73252(4) 0.21681(3) -0.01576(3) 0.02797(17) Uani 1 1 d U . . Nd3 Nd 0.80729(4) 0.28051(3) 0.16467(3) 0.02803(17) Uani 1 1 d U . . Nd4 Nd 0.82169(4) 0.43203(3) 0.30248(3) 0.03172(18) Uani 1 1 d U . . Nd5 Nd 0.75604(5) 0.58329(4) 0.37819(4) 0.0407(2) Uani 1 1 d U . . Br1 Br 0.78153(19) -0.09499(12) -0.25623(11) 0.0970(8) Uani 1 1 d U . . Br2 Br 0.27786(10) 0.28220(9) -0.10545(9) 0.0595(4) Uani 1 1 d U . . Br1X Br 1.04171(14) 0.01141(12) 0.10144(9) 0.0796(6) Uani 1 1 d U . . Br2X Br 0.42582(11) 0.42281(11) 0.05038(11) 0.0767(6) Uani 1 1 d U . . Br1Y Br 0.86010(15) 0.10326(10) 0.44516(9) 0.0800(6) Uani 1 1 d U . . Br2Y Br 0.87438(11) 0.63470(8) 0.03631(8) 0.0556(4) Uani 1 1 d U . . Br1Z Br 0.82807(12) 0.35300(10) 0.62687(8) 0.0624(4) Uani 1 1 d U . . Br2Z Br 0.99613(11) 0.79543(8) 0.18124(8) 0.0572(4) Uani 1 1 d U . . N1 N 0.6893(7) 0.0783(6) -0.0298(5) 0.035(2) Uani 1 1 d U . . N2 N 0.5894(7) 0.1527(5) -0.0020(5) 0.035(2) Uani 1 1 d U . . N3 N 0.8107(9) 0.3927(8) -0.1818(6) 0.058(3) Uani 1 1 d U . . N4 N 0.8614(8) 0.3522(7) -0.0383(6) 0.059(3) Uani 1 1 d U . . O1 O 0.7561(7) 0.1744(5) -0.2246(5) 0.052(3) Uani 1 1 d U . . O2 O 0.7227(6) 0.1661(5) -0.1187(4) 0.046(2) Uani 1 1 d U . . O3 O 0.6246(5) 0.2441(5) -0.0870(4) 0.039(2) Uani 1 1 d U . . O4 O 0.5679(6) 0.3181(5) -0.1674(4) 0.044(2) Uani 1 1 d U . . O5 O 0.6404(7) 0.2654(6) -0.2773(5) 0.065(3) Uani 1 1 d U . . H5A H 0.6448 0.3080 -0.2809 0.097 Uiso 1 1 calc R . . O6 O 0.7380(7) 0.3921(6) -0.1710(5) 0.058(3) Uani 1 1 d U . . O7 O 0.8214(6) 0.3311(6) -0.1941(5) 0.055(3) Uani 1 1 d U . . O8 O 0.8617(7) 0.4489(7) -0.1795(6) 0.068(3) Uani 1 1 d U . . O9 O 0.7911(6) 0.3047(6) -0.0739(5) 0.054(3) Uani 1 1 d U . . O10 O 0.8786(10) 0.3322(9) 0.0124(7) 0.069(5) Uani 1 1 d U . . O11 O 0.8980(11) 0.4087(10) -0.0492(8) 0.112(5) Uani 1 1 d U . . N1X N 0.7645(7) 0.1502(6) 0.1854(5) 0.037(3) Uani 1 1 d U . . N2X N 0.6584(7) 0.2318(6) 0.1727(5) 0.038(3) Uani 1 1 d U . . O1X O 0.8771(6) 0.1815(5) -0.0072(4) 0.042(2) Uani 1 1 d U . . O2X O 0.8037(5) 0.1960(4) 0.0802(4) 0.037(2) Uani 1 1 d U . . O3X O 0.7182(5) 0.2931(5) 0.0716(4) 0.038(2) Uani 1 1 d U . . O4X O 0.7081(6) 0.3918(5) 0.0026(4) 0.043(2) Uani 1 1 d U . . N1Y N 0.9451(7) 0.2551(6) 0.2171(5) 0.038(3) Uani 1 1 d U . . N2Y N 0.9405(6) 0.3540(6) 0.1433(5) 0.034(2) Uani 1 1 d U . . O1Y O 0.7624(6) 0.3193(5) 0.3588(4) 0.046(2) Uani 1 1 d U . . O2Y O 0.8367(6) 0.3147(4) 0.2715(4) 0.038(2) Uani 1 1 d U . . O3Y O 0.8138(6) 0.4034(4) 0.1930(4) 0.036(2) Uani 1 1 d U . . O4Y O 0.7129(6) 0.4853(5) 0.1758(4) 0.042(2) Uani 1 1 d U . . N1Z N 0.9471(7) 0.4227(6) 0.3829(5) 0.038(3) Uani 1 1 d U . . N2Z N 0.9664(7) 0.4947(6) 0.2922(5) 0.037(2) Uani 1 1 d U . . N3Z N 0.9151(8) 0.6832(7) 0.4627(6) 0.051(3) Uani 1 1 d U . . N4Z N 0.5702(9) 0.5565(7) 0.3286(6) 0.056(3) Uani 1 1 d U . . N5Z N 0.6337(9) 0.4108(7) 0.2716(6) 0.057(3) Uani 1 1 d U . . O1Z O 0.7270(7) 0.5160(6) 0.4702(5) 0.050(2) Uani 1 1 d U . . O2Z O 0.8234(7) 0.4902(6) 0.4017(5) 0.053(3) Uani 1 1 d U . . O3Z O 0.8373(6) 0.5589(5) 0.3071(4) 0.041(2) Uani 1 1 d U . . O4Z O 0.7767(6) 0.6694(5) 0.2975(4) 0.042(2) Uani 1 1 d U . . O5Z O 0.7171(9) 0.6799(7) 0.4295(6) 0.085(4) Uani 1 1 d U . . H5Z1 H 0.6708 0.6816 0.4096 0.127 Uiso 1 1 calc R . . O6Z O 0.8661(8) 0.6309(7) 0.4783(6) 0.068(4) Uani 1 1 d U . . O7Z O 0.8896(8) 0.6888(7) 0.4070(6) 0.066(4) Uani 1 1 d U . . O8Z O 0.9823(8) 0.7212(7) 0.4967(6) 0.074(3) Uani 1 1 d U . . O9Z O 0.6226(7) 0.5924(6) 0.3046(5) 0.056(3) Uani 1 1 d U . . O10Z O 0.6009(7) 0.5334(6) 0.3775(5) 0.063(3) Uani 1 1 d U . . O11Z O 0.4928(7) 0.5395(6) 0.3073(6) 0.067(3) Uani 1 1 d U . . O12Z O 0.6911(7) 0.4662(6) 0.3062(6) 0.067(3) Uani 1 1 d U . . O13Z O 0.6611(8) 0.3599(7) 0.2532(5) 0.067(3) Uani 1 1 d U . . O14Z O 0.5569(8) 0.4074(7) 0.2579(7) 0.080(4) Uani 1 1 d U . . C1 C 0.7808(11) 0.1820(10) -0.2807(8) 0.063(4) Uani 1 1 d U . . H1A H 0.8311 0.1670 -0.2791 0.095 Uiso 1 1 calc R . . H1B H 0.7920 0.2321 -0.2857 0.095 Uiso 1 1 calc R . . H1C H 0.7358 0.1521 -0.3150 0.095 Uiso 1 1 calc R . . C2 C 0.7543(10) 0.1079(8) -0.2044(7) 0.047(3) Uani 1 1 d U . . C3 C 0.7698(10) 0.0500(8) -0.2363(8) 0.052(4) Uani 1 1 d U . . H3A H 0.7831 0.0527 -0.2739 0.063 Uiso 1 1 calc R . . C4 C 0.7653(12) -0.0126(10) -0.2109(8) 0.066(5) Uani 1 1 d U . . C5 C 0.7429(11) -0.0181(9) -0.1559(8) 0.057(4) Uani 1 1 d U . . H5B H 0.7363 -0.0618 -0.1412 0.069 Uiso 1 1 calc R . . C6 C 0.7302(10) 0.0414(8) -0.1227(7) 0.047(3) Uani 1 1 d U . . C7 C 0.7366(9) 0.1071(7) -0.1462(6) 0.040(3) Uani 1 1 d U . . C8 C 0.7000(9) 0.0291(8) -0.0690(7) 0.046(3) Uani 1 1 d U . . H8A H 0.6868 -0.0184 -0.0617 0.055 Uiso 1 1 calc R . . C9 C 0.6505(8) 0.0565(7) 0.0175(6) 0.035(3) Uani 1 1 d U . . C10 C 0.6614(9) -0.0015(7) 0.0480(7) 0.045(3) Uani 1 1 d U . . H10C H 0.6974 -0.0279 0.0386 0.055 Uiso 1 1 calc R . . C11 C 0.6184(9) -0.0188(7) 0.0915(6) 0.038(3) Uani 1 1 d U . . H11B H 0.6259 -0.0568 0.1119 0.046 Uiso 1 1 calc R . . C12 C 0.5640(9) 0.0194(7) 0.1057(7) 0.045(3) Uani 1 1 d U . . H12B H 0.5357 0.0069 0.1356 0.055 Uiso 1 1 calc R . . C13 C 0.5514(9) 0.0752(7) 0.0761(6) 0.040(3) Uani 1 1 d U . . H13A H 0.5139 0.1001 0.0851 0.048 Uiso 1 1 calc R . . C14 C 0.5961(8) 0.0949(7) 0.0316(6) 0.036(3) Uani 1 1 d U . . C15 C 0.5176(8) 0.1674(7) -0.0140(6) 0.038(3) Uani 1 1 d U . . H15D H 0.4759 0.1432 0.0034 0.046 Uiso 1 1 calc R . . C16 C 0.4974(8) 0.2189(7) -0.0525(6) 0.035(3) Uani 1 1 d U . . C17 C 0.4159(9) 0.2298(7) -0.0569(7) 0.041(3) Uani 1 1 d U . . H17B H 0.3823 0.2094 -0.0322 0.050 Uiso 1 1 calc R . . C18 C 0.3886(9) 0.2701(8) -0.0975(7) 0.044(3) Uani 1 1 d U . . C19 C 0.4364(8) 0.3025(7) -0.1362(7) 0.042(3) Uani 1 1 d U . . H19C H 0.4153 0.3298 -0.1639 0.051 Uiso 1 1 calc R . . C20 C 0.5154(8) 0.2926(7) -0.1317(6) 0.037(3) Uani 1 1 d U . . C21 C 0.5468(8) 0.2504(7) -0.0892(6) 0.035(3) Uani 1 1 d U . . C22 C 0.5437(10) 0.3660(8) -0.2075(8) 0.054(4) Uani 1 1 d U . . H22G H 0.5038 0.3869 -0.1934 0.081 Uiso 1 1 calc R . . H22H H 0.5179 0.3389 -0.2487 0.081 Uiso 1 1 calc R . . H22I H 0.5931 0.4042 -0.2072 0.081 Uiso 1 1 calc R . . C1X C 0.9285(9) 0.1888(8) -0.0501(7) 0.048(4) Uani 1 1 d U . . H1XA H 0.9870 0.1983 -0.0282 0.073 Uiso 1 1 calc R . . H1XB H 0.9219 0.2285 -0.0708 0.073 Uiso 1 1 calc R . . H1XC H 0.9111 0.1445 -0.0798 0.073 Uiso 1 1 calc R . . C2X C 0.8945(9) 0.1419(7) 0.0393(6) 0.039(3) Uani 1 1 d U . . C3X C 0.9495(9) 0.1011(8) 0.0434(7) 0.046(3) Uani 1 1 d U . . H3XA H 0.9820 0.0998 0.0152 0.056 Uiso 1 1 calc R . . C4X C 0.9561(10) 0.0612(8) 0.0909(7) 0.047(4) Uani 1 1 d U . . C5X C 0.9089(10) 0.0603(8) 0.1304(7) 0.049(4) Uani 1 1 d U . . H5XA H 0.9114 0.0296 0.1593 0.059 Uiso 1 1 calc R . . C6X C 0.8542(9) 0.1060(7) 0.1294(6) 0.041(3) Uani 1 1 d U . . C7X C 0.8498(8) 0.1502(7) 0.0841(6) 0.036(3) Uani 1 1 d U . . C8X C 0.7970(9) 0.1001(7) 0.1705(6) 0.044(3) Uani 1 1 d U . . H8XA H 0.7839 0.0575 0.1865 0.053 Uiso 1 1 calc R . . C9X C 0.7048(9) 0.1379(7) 0.2207(6) 0.040(3) Uani 1 1 d U . . C10X C 0.7022(11) 0.0898(8) 0.2610(7) 0.054(4) Uani 1 1 d U . . H10D H 0.7416 0.0635 0.2671 0.065 Uiso 1 1 calc R . . C11X C 0.6366(11) 0.0811(9) 0.2938(8) 0.061(4) Uani 1 1 d U . . H11G H 0.6307 0.0463 0.3190 0.073 Uiso 1 1 calc R . . C12X C 0.5835(11) 0.1244(10) 0.2873(8) 0.064(5) Uani 1 1 d U . . H12D H 0.5431 0.1205 0.3098 0.077 Uiso 1 1 calc R . . C13X C 0.5894(10) 0.1745(9) 0.2471(7) 0.054(4) Uani 1 1 d U . . H13D H 0.5523 0.2030 0.2424 0.065 Uiso 1 1 calc R . . C14X C 0.6495(9) 0.1817(8) 0.2146(6) 0.044(3) Uani 1 1 d U . . C15X C 0.5944(9) 0.2523(7) 0.1474(6) 0.043(3) Uani 1 1 d U . . H15C H 0.5435 0.2328 0.1569 0.051 Uiso 1 1 calc R . . C16X C 0.5949(8) 0.3038(7) 0.1047(6) 0.037(3) Uani 1 1 d U . . C17X C 0.5256(9) 0.3348(8) 0.0972(7) 0.050(4) Uani 1 1 d U . . H17C H 0.4854 0.3223 0.1194 0.060 Uiso 1 1 calc R . . C18X C 0.5183(10) 0.3809(8) 0.0591(8) 0.051(4) Uani 1 1 d U . . C19X C 0.5792(9) 0.4049(7) 0.0268(7) 0.042(3) Uani 1 1 d U . . H19D H 0.5740 0.4392 0.0015 0.050 Uiso 1 1 calc R . . C20X C 0.6461(9) 0.3763(7) 0.0335(6) 0.041(3) Uani 1 1 d U . . C21X C 0.6547(8) 0.3238(7) 0.0716(6) 0.036(3) Uani 1 1 d U . . C22X C 0.7023(10) 0.4451(8) -0.0373(7) 0.050(4) Uani 1 1 d U . . H22D H 0.7483 0.4520 -0.0565 0.075 Uiso 1 1 calc R . . H22E H 0.7054 0.4905 -0.0132 0.075 Uiso 1 1 calc R . . H22F H 0.6493 0.4280 -0.0685 0.075 Uiso 1 1 calc R . . C1Y C 0.6982(11) 0.3106(9) 0.3920(8) 0.063(4) Uani 1 1 d U . . H1YA H 0.6911 0.2651 0.4066 0.094 Uiso 1 1 calc R . . H1YB H 0.6455 0.3108 0.3651 0.094 Uiso 1 1 calc R . . H1YC H 0.7151 0.3500 0.4265 0.094 Uiso 1 1 calc R . . C2Y C 0.8056(9) 0.2682(7) 0.3581(6) 0.039(3) Uani 1 1 d U . . C3Y C 0.8104(10) 0.2189(8) 0.3971(7) 0.048(4) Uani 1 1 d U . . H3YA H 0.7802 0.2164 0.4269 0.058 Uiso 1 1 calc R . . C4Y C 0.8590(10) 0.1741(8) 0.3919(7) 0.051(4) Uani 1 1 d U . . C5Y C 0.9080(10) 0.1777(8) 0.3506(7) 0.052(4) Uani 1 1 d U . . H5YA H 0.9440 0.1484 0.3501 0.063 Uiso 1 1 calc R . . C6Y C 0.9027(9) 0.2254(7) 0.3100(6) 0.042(3) Uani 1 1 d U . . C7Y C 0.8488(9) 0.2695(7) 0.3120(6) 0.041(3) Uani 1 1 d U . . C8Y C 0.9585(9) 0.2314(7) 0.2690(6) 0.039(3) Uani 1 1 d U . . H8YA H 1.0076 0.2172 0.2809 0.047 Uiso 1 1 calc R . . C9Y C 1.0067(8) 0.2649(7) 0.1833(6) 0.038(3) Uani 1 1 d U . . C10Y C 1.0651(9) 0.2256(8) 0.1843(7) 0.047(3) Uani 1 1 d U . . H10B H 1.0658 0.1898 0.2085 0.056 Uiso 1 1 calc R . . C11Y C 1.1231(10) 0.2406(8) 0.1484(7) 0.050(4) Uani 1 1 d U . . H11A H 1.1650 0.2169 0.1512 0.060 Uiso 1 1 calc R . . C12Y C 1.1192(10) 0.2879(8) 0.1107(8) 0.053(4) Uani 1 1 d U . . H12C H 1.1570 0.2949 0.0860 0.063 Uiso 1 1 calc R . . C13Y C 1.0605(9) 0.3274(8) 0.1066(7) 0.050(4) Uani 1 1 d U . . H13C H 1.0583 0.3601 0.0795 0.060 Uiso 1 1 calc R . . C14Y C 1.0035(8) 0.3166(7) 0.1454(6) 0.036(3) Uani 1 1 d U . . C15Y C 0.9556(9) 0.4180(7) 0.1311(6) 0.039(3) Uani 1 1 d U . . H15A H 1.0082 0.4383 0.1241 0.047 Uiso 1 1 calc R . . C16Y C 0.8969(8) 0.4614(7) 0.1272(6) 0.036(3) Uani 1 1 d U . . C17Y C 0.9102(9) 0.5186(7) 0.0927(6) 0.042(3) Uani 1 1 d U . . H17A H 0.9559 0.5270 0.0751 0.050 Uiso 1 1 calc R . . C18Y C 0.8572(9) 0.5610(7) 0.0851(7) 0.043(3) Uani 1 1 d U . . C19Y C 0.7891(8) 0.5514(7) 0.1119(6) 0.037(3) Uani 1 1 d U . . H19B H 0.7538 0.5815 0.1067 0.045 Uiso 1 1 calc R . . C20Y C 0.7749(8) 0.4966(6) 0.1462(6) 0.031(3) Uani 1 1 d U . . C21Y C 0.8286(8) 0.4528(7) 0.1562(6) 0.037(3) Uani 1 1 d U . . C22Y C 0.6584(10) 0.5327(8) 0.1688(7) 0.051(4) Uani 1 1 d U . . H22A H 0.6168 0.5197 0.1916 0.077 Uiso 1 1 calc R . . H22B H 0.6303 0.5273 0.1259 0.077 Uiso 1 1 calc R . . H22C H 0.6921 0.5824 0.1843 0.077 Uiso 1 1 calc R . . C1Z C 0.6800(13) 0.5358(11) 0.5116(9) 0.074(5) Uani 1 1 d U . . H1ZA H 0.6370 0.4934 0.5138 0.111 Uiso 1 1 calc R . . H1ZB H 0.6538 0.5715 0.4969 0.111 Uiso 1 1 calc R . . H1ZC H 0.7178 0.5559 0.5520 0.111 Uiso 1 1 calc R . . C2Z C 0.7810(10) 0.4759(8) 0.4924(7) 0.052(4) Uani 1 1 d U . . C3Z C 0.7806(9) 0.4445(8) 0.5445(7) 0.046(3) Uani 1 1 d U . . H3ZA H 0.7441 0.4504 0.5688 0.055 Uiso 1 1 calc R . . C4Z C 0.8362(10) 0.4044(8) 0.5586(7) 0.052(4) Uani 1 1 d U . . C5Z C 0.8923(10) 0.3945(8) 0.5265(7) 0.047(4) Uani 1 1 d U . . H5ZA H 0.9297 0.3677 0.5390 0.057 Uiso 1 1 calc R . . C6Z C 0.8921(9) 0.4266(7) 0.4727(6) 0.043(3) Uani 1 1 d U . . C7Z C 0.8327(9) 0.4643(7) 0.4539(7) 0.043(3) Uani 1 1 d U . . C8Z C 0.9534(9) 0.4183(7) 0.4395(6) 0.042(3) Uani 1 1 d U . . H8ZA H 1.0020 0.4087 0.4612 0.051 Uiso 1 1 calc R . . C9Z C 1.0133(9) 0.4156(7) 0.3551(7) 0.043(3) Uani 1 1 d U . . C10Z C 1.0670(9) 0.3710(8) 0.3749(7) 0.045(3) Uani 1 1 d U . . H10A H 1.0616 0.3468 0.4078 0.054 Uiso 1 1 calc R . . C11Z C 1.1274(9) 0.3653(7) 0.3430(7) 0.047(3) Uani 1 1 d U . . H11F H 1.1622 0.3359 0.3542 0.056 Uiso 1 1 calc R . . C12Z C 1.1364(9) 0.4019(7) 0.2960(6) 0.043(3) Uani 1 1 d U . . H12A H 1.1778 0.3975 0.2759 0.051 Uiso 1 1 calc R . . C13Z C 1.0862(9) 0.4450(7) 0.2775(7) 0.044(3) Uani 1 1 d U . . H13B H 1.0929 0.4690 0.2447 0.053 Uiso 1 1 calc R . . C14Z C 1.0249(9) 0.4526(7) 0.3079(6) 0.041(3) Uani 1 1 d U . . C15Z C 0.9902(9) 0.5515(7) 0.2675(6) 0.041(3) Uani 1 1 d U . . H15B H 1.0407 0.5576 0.2558 0.049 Uiso 1 1 calc R . . C16Z C 0.9464(8) 0.6062(7) 0.2563(6) 0.036(3) Uani 1 1 d U . . C17Z C 0.9820(8) 0.6617(7) 0.2272(6) 0.036(3) Uani 1 1 d U . . H17D H 1.0286 0.6600 0.2122 0.044 Uiso 1 1 calc R . . C18Z C 0.9479(9) 0.7189(7) 0.2208(7) 0.042(3) Uani 1 1 d U . . C19Z C 0.8815(9) 0.7252(7) 0.2439(6) 0.040(3) Uani 1 1 d U . . H19A H 0.8612 0.7656 0.2409 0.048 Uiso 1 1 calc R . . C20Z C 0.8448(9) 0.6689(7) 0.2725(6) 0.042(3) Uani 1 1 d U . . C21Z C 0.8750(8) 0.6106(7) 0.2799(6) 0.036(3) Uani 1 1 d U . . C22Z C 0.7478(10) 0.7315(8) 0.2957(7) 0.051(4) Uani 1 1 d U . . H11C H 0.7364 0.7407 0.2542 0.076 Uiso 1 1 calc R . . H11D H 0.7906 0.7728 0.3224 0.076 Uiso 1 1 calc R . . H11E H 0.6968 0.7235 0.3092 0.076 Uiso 1 1 calc R . . C23 C 0.5246(13) 0.0982(11) -0.1937(9) 0.078(5) Uani 1 1 d U . . H23A H 0.4746 0.0681 -0.2241 0.118 Uiso 1 1 calc R . . H23B H 0.5093 0.1144 -0.1572 0.118 Uiso 1 1 calc R . . H23C H 0.5642 0.0706 -0.1836 0.118 Uiso 1 1 calc R . . O15 O 0.5632(7) 0.1606(6) -0.2178(5) 0.060(3) Uani 1 1 d U . . H15M H 0.5737 0.1468 -0.2501 0.072 Uiso 1 1 calc . . . C24 C 0.6827(15) 0.4494(13) -0.3154(11) 0.096(7) Uani 1 1 d U . . H24A H 0.6776 0.4650 -0.2749 0.144 Uiso 1 1 calc R . . H24B H 0.6659 0.4812 -0.3422 0.144 Uiso 1 1 calc R . . H24C H 0.7406 0.4509 -0.3131 0.144 Uiso 1 1 calc R . . O16 O 0.6293(11) 0.3766(10) -0.3390(8) 0.115(5) Uani 1 1 d U . . H16M H 0.5794 0.3763 -0.3454 0.173 Uiso 1 1 calc R . . C25 C 0.8366(18) -0.1397(17) 0.0266(14) 0.129(10) Uani 1 1 d U . . H25A H 0.8570 -0.1461 -0.0095 0.194 Uiso 1 1 calc R . . H25B H 0.8275 -0.1841 0.0429 0.194 Uiso 1 1 calc R . . H25C H 0.8777 -0.1010 0.0572 0.194 Uiso 1 1 calc R . . O17 O 0.7579(14) -0.1217(11) 0.0103(10) 0.138(7) Uani 1 1 d U . . H17M H 0.7253 -0.1512 -0.0197 0.165 Uiso 1 1 calc R . . C26 C 0.785(2) -0.0970(17) 0.1944(14) 0.134(10) Uani 1 1 d U . . H26A H 0.7818 -0.0755 0.1579 0.201 Uiso 1 1 calc R . . H26B H 0.7309 -0.1308 0.1915 0.201 Uiso 1 1 calc R . . H26C H 0.8276 -0.1222 0.1981 0.201 Uiso 1 1 calc R . . O18 O 0.8056(14) -0.0434(12) 0.2450(11) 0.153(8) Uani 1 1 d U . . H18M H 0.7801 -0.0585 0.2700 0.230 Uiso 1 1 calc R . . O1W O 0.3796(18) 0.2040(15) 0.1565(13) 0.197(10) Uani 1 1 d U . . O2W O 0.5703(17) 0.1402(15) -0.3676(12) 0.079(7) Uani 0.50 1 d PU . . O2W' O 1.0705(19) 0.8061(16) 0.3828(13) 0.092(8) Uani 0.50 1 d PU . . 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 Nd1 0.0364(4) 0.0351(4) 0.0524(5) 0.0169(3) 0.0165(3) 0.0108(3) Nd2 0.0276(3) 0.0258(3) 0.0316(4) 0.0081(3) 0.0064(3) 0.0096(3) Nd3 0.0292(3) 0.0226(3) 0.0317(4) 0.0068(3) 0.0065(3) 0.0069(3) Nd4 0.0349(4) 0.0265(3) 0.0334(4) 0.0067(3) 0.0084(3) 0.0083(3) Nd5 0.0415(4) 0.0428(4) 0.0388(4) 0.0095(3) 0.0081(3) 0.0154(3) Br1 0.167(2) 0.0755(13) 0.0828(14) 0.0144(11) 0.0630(15) 0.0693(15) Br2 0.0400(8) 0.0617(10) 0.0884(12) 0.0274(9) 0.0200(8) 0.0264(7) Br1X 0.0988(15) 0.0917(14) 0.0711(12) 0.0148(10) 0.0150(11) 0.0736(12) Br2X 0.0516(10) 0.0714(12) 0.1240(17) 0.0259(11) 0.0286(11) 0.0392(9) Br1Y 0.1211(17) 0.0604(11) 0.0675(12) 0.0379(9) 0.0275(11) 0.0281(11) Br2Y 0.0693(10) 0.0468(8) 0.0679(10) 0.0323(8) 0.0314(8) 0.0254(8) Br1Z 0.0708(11) 0.0672(11) 0.0481(9) 0.0221(8) 0.0138(8) 0.0146(9) Br2Z 0.0678(10) 0.0443(8) 0.0680(11) 0.0255(8) 0.0278(8) 0.0157(7) N1 0.037(5) 0.035(5) 0.032(5) 0.007(4) 0.006(4) 0.013(4) N2 0.039(5) 0.030(5) 0.037(5) 0.009(4) 0.008(4) 0.014(4) N3 0.058(7) 0.056(7) 0.060(7) 0.025(6) 0.019(6) 0.004(6) N4 0.060(6) 0.051(6) 0.060(6) 0.017(5) 0.006(5) 0.004(5) O1 0.062(6) 0.047(5) 0.056(6) 0.018(4) 0.024(5) 0.019(4) O2 0.051(5) 0.047(5) 0.043(5) 0.013(4) 0.011(4) 0.018(4) O3 0.033(4) 0.040(5) 0.044(5) 0.012(4) 0.004(4) 0.013(4) O4 0.037(5) 0.045(5) 0.055(5) 0.023(4) 0.013(4) 0.013(4) O5 0.068(6) 0.065(6) 0.061(6) 0.021(5) 0.013(5) 0.018(5) O6 0.055(6) 0.053(5) 0.073(6) 0.025(5) 0.025(5) 0.015(4) O7 0.046(5) 0.053(6) 0.074(6) 0.017(5) 0.026(5) 0.014(4) O8 0.059(6) 0.069(6) 0.073(6) 0.024(5) 0.027(5) 0.000(5) O9 0.042(5) 0.053(5) 0.051(5) -0.003(4) 0.010(4) -0.007(4) O10 0.068(8) 0.069(8) 0.065(8) 0.024(7) 0.018(6) 0.025(6) O11 0.111(9) 0.103(8) 0.114(9) 0.022(7) 0.024(7) 0.017(7) N1X 0.043(6) 0.032(5) 0.035(5) 0.007(4) 0.010(4) 0.007(4) N2X 0.040(6) 0.033(5) 0.041(6) 0.007(4) 0.012(5) 0.008(4) O1X 0.044(5) 0.043(5) 0.045(5) 0.014(4) 0.015(4) 0.016(4) O2X 0.034(4) 0.031(4) 0.042(5) 0.009(4) 0.003(4) 0.010(3) O3X 0.035(4) 0.036(4) 0.042(5) 0.007(4) 0.007(4) 0.013(4) O4X 0.039(5) 0.046(5) 0.050(5) 0.017(4) 0.010(4) 0.017(4) N1Y 0.042(5) 0.030(5) 0.043(6) 0.008(4) 0.007(5) 0.012(4) N2Y 0.029(5) 0.035(5) 0.038(5) 0.009(4) 0.010(4) 0.007(4) O1Y 0.051(5) 0.043(5) 0.044(5) 0.011(4) 0.020(4) 0.005(4) O2Y 0.043(5) 0.029(4) 0.042(5) 0.008(4) 0.004(4) 0.012(4) O3Y 0.046(5) 0.029(4) 0.034(4) 0.006(3) 0.012(4) 0.010(4) O4Y 0.047(5) 0.041(5) 0.043(5) 0.008(4) 0.014(4) 0.020(4) N1Z 0.044(6) 0.030(5) 0.041(6) 0.011(4) 0.012(5) 0.011(4) N2Z 0.040(5) 0.033(5) 0.036(5) 0.013(4) 0.003(4) 0.012(4) N3Z 0.056(6) 0.052(6) 0.041(6) 0.005(5) 0.006(5) 0.018(5) N4Z 0.050(7) 0.061(7) 0.057(7) 0.013(6) 0.009(5) 0.021(5) N5Z 0.052(7) 0.054(6) 0.063(7) 0.005(6) 0.011(5) 0.016(5) O1Z 0.055(5) 0.054(5) 0.049(5) 0.005(4) 0.017(4) 0.027(4) O2Z 0.062(6) 0.058(5) 0.042(5) 0.011(4) 0.013(4) 0.023(5) O3Z 0.043(5) 0.039(5) 0.045(5) 0.010(4) 0.014(4) 0.014(4) O4Z 0.038(5) 0.041(5) 0.050(5) 0.010(4) 0.013(4) 0.014(4) O5Z 0.083(7) 0.086(7) 0.084(7) -0.002(6) 0.021(6) 0.030(6) O6Z 0.073(7) 0.064(7) 0.053(6) 0.024(5) 0.010(5) 0.004(6) O7Z 0.066(7) 0.069(7) 0.050(6) 0.018(5) 0.004(5) 0.007(5) O8Z 0.075(7) 0.068(6) 0.067(6) 0.005(5) 0.001(5) 0.017(5) O9Z 0.052(5) 0.057(5) 0.060(6) 0.022(5) 0.014(5) 0.015(4) O10Z 0.056(6) 0.074(6) 0.063(6) 0.027(5) 0.015(5) 0.016(5) O11Z 0.054(6) 0.070(6) 0.076(7) 0.018(5) 0.008(5) 0.024(5) O12Z 0.042(5) 0.060(6) 0.088(7) -0.009(5) 0.012(5) 0.011(5) O13Z 0.067(6) 0.066(6) 0.064(6) -0.002(5) 0.016(5) 0.017(5) O14Z 0.058(6) 0.079(7) 0.095(7) 0.002(6) 0.012(6) 0.020(5) C1 0.070(8) 0.068(8) 0.052(7) 0.015(6) 0.020(6) 0.014(6) C2 0.052(7) 0.046(7) 0.044(7) 0.008(5) 0.012(6) 0.017(6) C3 0.060(7) 0.051(7) 0.055(7) 0.015(6) 0.025(6) 0.021(6) C4 0.074(8) 0.070(8) 0.059(8) 0.005(6) 0.024(7) 0.024(7) C5 0.066(8) 0.054(7) 0.056(7) 0.010(6) 0.019(6) 0.024(6) C6 0.052(7) 0.046(7) 0.046(7) 0.003(5) 0.015(6) 0.022(6) C7 0.042(6) 0.036(6) 0.045(6) 0.007(5) 0.011(5) 0.018(5) C8 0.042(6) 0.038(6) 0.055(7) 0.012(6) 0.006(5) 0.011(5) C9 0.027(5) 0.029(5) 0.040(6) 0.004(5) 0.003(5) 0.001(4) C10 0.041(6) 0.037(6) 0.051(7) 0.007(5) 0.002(5) 0.009(5) C11 0.049(7) 0.031(6) 0.032(6) 0.010(5) 0.010(5) 0.005(5) C12 0.046(7) 0.042(6) 0.043(6) 0.012(5) 0.011(5) 0.000(5) C13 0.040(6) 0.037(6) 0.035(6) 0.004(5) 0.006(5) 0.001(5) C14 0.031(6) 0.034(6) 0.040(6) 0.001(5) 0.007(5) 0.008(5) C15 0.038(6) 0.033(6) 0.039(6) 0.003(5) 0.007(5) 0.005(5) C16 0.029(6) 0.030(6) 0.042(6) 0.004(5) 0.004(5) 0.009(5) C17 0.038(6) 0.032(6) 0.056(7) 0.007(5) 0.015(5) 0.013(5) C18 0.037(6) 0.048(7) 0.052(7) 0.007(6) 0.015(5) 0.020(5) C19 0.037(6) 0.036(6) 0.052(7) 0.012(5) 0.010(5) 0.008(5) C20 0.040(6) 0.031(6) 0.041(6) 0.016(5) 0.011(5) 0.008(5) C21 0.031(6) 0.031(6) 0.043(6) 0.006(5) 0.011(5) 0.006(5) C22 0.047(7) 0.053(7) 0.067(8) 0.028(6) 0.012(6) 0.017(6) C1X 0.047(7) 0.054(7) 0.051(7) 0.010(6) 0.020(6) 0.019(6) C2X 0.044(6) 0.037(6) 0.036(6) 0.009(5) 0.003(5) 0.017(5) C3X 0.048(7) 0.045(6) 0.048(7) 0.005(5) 0.009(5) 0.020(5) C4X 0.052(7) 0.045(6) 0.051(7) 0.016(6) 0.008(6) 0.026(6) C5X 0.054(7) 0.047(7) 0.049(7) 0.011(6) 0.006(6) 0.025(6) C6X 0.048(7) 0.032(6) 0.041(6) 0.009(5) 0.007(5) 0.012(5) C7X 0.033(6) 0.037(6) 0.034(6) 0.005(5) 0.001(5) 0.009(5) C8X 0.049(7) 0.036(6) 0.044(7) 0.012(5) 0.005(5) 0.013(5) C9X 0.044(6) 0.037(6) 0.038(6) 0.010(5) 0.017(5) 0.003(5) C10X 0.066(8) 0.042(7) 0.052(7) 0.007(6) 0.019(6) 0.009(6) C11X 0.070(8) 0.050(7) 0.056(7) 0.013(6) 0.016(6) 0.006(6) C12X 0.062(8) 0.070(8) 0.062(8) 0.015(7) 0.033(7) 0.007(6) C13X 0.053(7) 0.052(7) 0.056(7) 0.013(6) 0.017(6) 0.010(6) C14X 0.045(7) 0.043(6) 0.037(6) 0.001(5) 0.013(5) 0.003(5) C15X 0.036(6) 0.041(6) 0.047(7) -0.002(5) 0.011(5) 0.008(5) C16X 0.037(6) 0.033(6) 0.038(6) 0.000(5) 0.008(5) 0.009(5) C17X 0.042(7) 0.049(7) 0.056(7) 0.000(6) 0.013(6) 0.012(5) C18X 0.047(7) 0.050(7) 0.062(8) 0.005(6) 0.009(6) 0.029(6) C19X 0.040(6) 0.039(6) 0.046(7) 0.008(5) 0.007(5) 0.016(5) C20X 0.039(6) 0.036(6) 0.045(7) 0.006(5) 0.009(5) 0.008(5) C21X 0.028(6) 0.036(6) 0.042(6) 0.005(5) 0.003(5) 0.014(5) C22X 0.053(7) 0.049(7) 0.050(7) 0.014(6) 0.008(6) 0.020(6) C1Y 0.063(8) 0.062(8) 0.058(8) 0.012(6) 0.019(6) 0.006(6) C2Y 0.047(6) 0.031(6) 0.034(6) 0.006(5) 0.007(5) 0.005(5) C3Y 0.056(7) 0.051(7) 0.040(6) 0.017(6) 0.017(6) 0.012(6) C4Y 0.061(7) 0.039(6) 0.048(7) 0.011(6) 0.010(6) 0.009(6) C5Y 0.059(7) 0.046(7) 0.050(7) 0.014(6) 0.010(6) 0.014(6) C6Y 0.041(6) 0.037(6) 0.043(6) 0.010(5) 0.007(5) 0.007(5) C7Y 0.044(6) 0.038(6) 0.038(6) 0.007(5) 0.008(5) 0.008(5) C8Y 0.040(6) 0.031(6) 0.047(7) 0.008(5) 0.005(5) 0.015(5) C9Y 0.041(6) 0.036(6) 0.037(6) 0.007(5) 0.011(5) 0.010(5) C10Y 0.049(7) 0.041(6) 0.048(7) 0.010(5) 0.006(6) 0.017(5) C11Y 0.049(7) 0.048(7) 0.051(7) 0.005(6) 0.005(6) 0.022(6) C12Y 0.049(7) 0.057(7) 0.062(8) 0.009(6) 0.023(6) 0.026(6) C13Y 0.050(7) 0.049(7) 0.051(7) 0.008(6) 0.012(6) 0.018(6) C14Y 0.036(6) 0.032(6) 0.041(6) 0.002(5) 0.007(5) 0.015(5) C15Y 0.038(6) 0.037(6) 0.041(6) 0.013(5) 0.010(5) 0.007(5) C16Y 0.038(6) 0.034(6) 0.040(6) 0.011(5) 0.011(5) 0.012(5) C17Y 0.042(6) 0.041(6) 0.045(7) 0.008(5) 0.018(5) 0.010(5) C18Y 0.053(7) 0.032(6) 0.046(7) 0.013(5) 0.010(5) 0.013(5) C19Y 0.039(6) 0.028(6) 0.042(6) 0.002(5) 0.008(5) 0.008(5) C20Y 0.032(6) 0.029(5) 0.030(6) 0.003(5) 0.010(5) 0.006(4) C21Y 0.041(6) 0.029(6) 0.037(6) 0.007(5) 0.006(5) 0.004(5) C22Y 0.057(7) 0.046(7) 0.056(7) 0.005(6) 0.018(6) 0.023(6) C1Z 0.078(9) 0.079(9) 0.071(9) 0.013(7) 0.023(7) 0.031(7) C2Z 0.056(7) 0.050(7) 0.048(7) 0.006(6) 0.012(6) 0.014(6) C3Z 0.048(7) 0.046(7) 0.040(6) 0.002(5) 0.014(5) 0.007(5) C4Z 0.052(7) 0.052(7) 0.046(7) 0.014(6) 0.008(6) 0.007(6) C5Z 0.052(7) 0.044(6) 0.046(7) 0.012(5) 0.010(6) 0.016(5) C6Z 0.046(7) 0.041(6) 0.037(6) 0.011(5) 0.006(5) 0.007(5) C7Z 0.047(7) 0.038(6) 0.044(7) 0.003(5) 0.012(5) 0.011(5) C8Z 0.045(7) 0.037(6) 0.041(7) 0.009(5) 0.005(5) 0.012(5) C9Z 0.044(6) 0.034(6) 0.048(7) 0.006(5) 0.008(5) 0.008(5) C10Z 0.046(7) 0.043(6) 0.046(7) 0.008(5) 0.002(5) 0.020(5) C11Z 0.046(7) 0.038(6) 0.057(7) 0.009(6) 0.007(6) 0.019(5) C12Z 0.042(6) 0.044(6) 0.041(6) 0.007(5) 0.011(5) 0.012(5) C13Z 0.041(6) 0.036(6) 0.054(7) 0.011(5) 0.010(5) 0.009(5) C14Z 0.039(6) 0.043(6) 0.041(6) 0.009(5) 0.006(5) 0.014(5) C15Z 0.040(6) 0.043(6) 0.039(6) 0.008(5) 0.011(5) 0.009(5) C16Z 0.040(6) 0.032(6) 0.032(6) 0.003(5) 0.004(5) 0.010(5) C17Z 0.033(6) 0.037(6) 0.039(6) 0.009(5) 0.008(5) 0.009(5) C18Z 0.042(6) 0.038(6) 0.045(7) 0.012(5) 0.011(5) 0.008(5) C19Z 0.043(6) 0.036(6) 0.039(6) 0.010(5) 0.001(5) 0.013(5) C20Z 0.043(6) 0.042(6) 0.040(6) 0.013(5) 0.006(5) 0.012(5) C21Z 0.036(6) 0.032(6) 0.038(6) 0.011(5) 0.007(5) 0.007(5) C22Z 0.053(7) 0.048(7) 0.056(7) 0.013(6) 0.016(6) 0.019(6) C23 0.081(9) 0.076(9) 0.074(9) 0.021(7) 0.023(7) 0.009(7) O15 0.063(6) 0.058(6) 0.051(6) 0.011(5) 0.015(5) 0.002(5) C24 0.089(10) 0.096(10) 0.104(10) 0.021(8) 0.035(8) 0.020(8) O16 0.106(9) 0.116(9) 0.132(9) 0.028(7) 0.045(7) 0.034(7) C25 0.118(12) 0.135(13) 0.140(13) 0.022(9) 0.042(9) 0.039(9) O17 0.137(10) 0.124(10) 0.159(11) 0.019(8) 0.049(8) 0.044(8) C26 0.134(13) 0.128(13) 0.135(13) 0.018(9) 0.015(9) 0.051(9) O18 0.153(11) 0.143(11) 0.163(11) 0.029(8) 0.033(8) 0.049(8) O1W 0.193(13) 0.197(13) 0.214(13) 0.078(9) 0.089(9) 0.028(9) O2W 0.080(10) 0.082(10) 0.074(10) -0.001(8) 0.018(8) 0.028(8) O2W' 0.093(11) 0.098(12) 0.081(11) 0.010(8) 0.029(9) 0.020(9) _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 Nd1 O5 2.377(11) . ? Nd1 O2 2.384(9) . ? Nd1 O9 2.385(10) . ? Nd1 O15 2.394(11) . ? Nd1 O3 2.409(9) . ? Nd1 O6 2.479(10) . ? Nd1 O7 2.504(10) . ? Nd1 O1 2.554(10) . ? Nd1 O4 2.589(9) . ? Nd1 N3 2.923(13) . ? Nd1 Nd2 3.6602(13) . ? Nd2 O3 2.356(8) . ? Nd2 O2X 2.364(8) . ? Nd2 O2 2.371(10) . ? Nd2 O9 2.410(10) . ? Nd2 O3X 2.420(9) . ? Nd2 N2 2.522(11) . ? Nd2 N1 2.544(10) . ? Nd2 O1X 2.668(9) . ? Nd2 O10 2.760(16) . ? Nd2 Nd3 3.9372(16) . ? Nd3 O2Y 2.333(9) . ? Nd3 O2X 2.344(9) . ? Nd3 O3Y 2.351(8) . ? Nd3 O3X 2.373(9) . ? Nd3 N2X 2.504(11) . ? Nd3 N2Y 2.512(10) . ? Nd3 N1Y 2.556(11) . ? Nd3 N1X 2.559(10) . ? Nd3 Nd4 3.9403(16) . ? Nd4 O3Z 2.380(9) . ? Nd4 O2Z 2.380(10) . ? Nd4 O2Y 2.384(8) . ? Nd4 O3Y 2.439(8) . ? Nd4 O12Z 2.472(11) . ? Nd4 N2Z 2.508(11) . ? Nd4 N1Z 2.522(11) . ? Nd4 O13Z 2.627(12) . ? Nd4 O1Y 2.727(9) . ? Nd4 N5Z 3.000(14) . ? Nd4 Nd5 3.7443(14) . ? Nd5 O5Z 2.392(13) . ? Nd5 O2Z 2.404(10) . ? Nd5 O3Z 2.414(9) . ? Nd5 O12Z 2.460(11) . ? Nd5 O6Z 2.489(12) . ? Nd5 O7Z 2.520(12) . ? Nd5 O9Z 2.541(10) . ? Nd5 O10Z 2.545(11) . ? Nd5 O4Z 2.625(9) . ? Nd5 O1Z 2.646(10) . ? Nd5 N3Z 2.966(13) . ? Nd5 N4Z 2.971(14) . ? Br1 C4 1.903(18) . ? Br2 C18 1.913(13) . ? Br1X C4X 1.916(14) . ? Br2X C18X 1.914(14) . ? Br1Y C4Y 1.922(14) . ? Br2Y C18Y 1.901(13) . ? Br1Z C4Z 1.939(15) . ? Br2Z C18Z 1.912(13) . ? N1 C8 1.297(18) . ? N1 C9 1.424(17) . ? N2 C15 1.292(17) . ? N2 C14 1.432(16) . ? N3 O8 1.188(16) . ? N3 O7 1.255(17) . ? N3 O6 1.303(17) . ? N4 O11 1.189(18) . ? N4 O10 1.249(18) . ? N4 O9 1.321(15) . ? O1 C2 1.404(17) . ? O1 C1 1.432(18) . ? O2 C7 1.332(16) . ? O3 C21 1.340(15) . ? O4 C20 1.366(16) . ? O4 C22 1.435(16) . ? O5 H5A 0.8200 . ? N1X C8X 1.275(17) . ? N1X C9X 1.409(17) . ? N2X C15X 1.282(17) . ? N2X C14X 1.433(18) . ? O1X C2X 1.390(15) . ? O1X C1X 1.435(16) . ? O2X C7X 1.315(15) . ? O3X C21X 1.350(15) . ? O4X C20X 1.375(16) . ? O4X C22X 1.448(16) . ? N1Y C8Y 1.300(17) . ? N1Y C9Y 1.412(17) . ? N2Y C15Y 1.271(16) . ? N2Y C14Y 1.424(16) . ? O1Y C2Y 1.367(16) . ? O1Y C1Y 1.437(18) . ? O2Y C7Y 1.352(16) . ? O3Y C21Y 1.346(15) . ? O4Y C20Y 1.350(15) . ? O4Y C22Y 1.449(16) . ? N1Z C8Z 1.274(17) . ? N1Z C9Z 1.426(18) . ? N2Z C15Z 1.300(16) . ? N2Z C14Z 1.440(17) . ? N3Z O8Z 1.213(16) . ? N3Z O7Z 1.261(16) . ? N3Z O6Z 1.270(17) . ? N4Z O11Z 1.230(16) . ? N4Z O9Z 1.242(16) . ? N4Z O10Z 1.289(16) . ? N5Z O14Z 1.247(17) . ? N5Z O13Z 1.255(17) . ? N5Z O12Z 1.279(16) . ? O1Z C2Z 1.385(18) . ? O1Z C1Z 1.43(2) . ? O2Z C7Z 1.328(17) . ? O3Z C21Z 1.330(15) . ? O4Z C20Z 1.392(17) . ? O4Z C22Z 1.404(16) . ? O5Z H5Z1 0.8200 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.37(2) . ? C2 C7 1.41(2) . ? C3 C4 1.39(2) . ? C3 H3A 0.9300 . ? C4 C5 1.39(2) . ? C5 C6 1.39(2) . ? C5 H5B 0.9300 . ? C6 C7 1.42(2) . ? C6 C8 1.44(2) . ? C8 H8A 0.9300 . ? C9 C14 1.383(18) . ? C9 C10 1.408(18) . ? C10 C11 1.37(2) . ? C10 H10C 0.9300 . ? C11 C12 1.38(2) . ? C11 H11B 0.9300 . ? C12 C13 1.367(19) . ? C12 H12B 0.9300 . ? C13 C14 1.416(19) . ? C13 H13A 0.9300 . ? C15 C16 1.449(18) . ? C15 H15D 0.9300 . ? C16 C21 1.384(18) . ? C16 C17 1.427(18) . ? C17 C18 1.349(19) . ? C17 H17B 0.9300 . ? C18 C19 1.41(2) . ? C19 C20 1.378(19) . ? C19 H19C 0.9300 . ? C20 C21 1.427(18) . ? C22 H22G 0.9600 . ? C22 H22H 0.9600 . ? C22 H22I 0.9600 . ? C1X H1XA 0.9600 . ? C1X H1XB 0.9600 . ? C1X H1XC 0.9600 . ? C2X C3X 1.356(19) . ? C2X C7X 1.410(19) . ? C3X C4X 1.39(2) . ? C3X H3XA 0.9300 . ? C4X C5X 1.32(2) . ? C5X C6X 1.427(19) . ? C5X H5XA 0.9300 . ? C6X C7X 1.406(18) . ? C6X C8X 1.48(2) . ? C8X H8XA 0.9300 . ? C9X C10X 1.37(2) . ? C9X C14X 1.40(2) . ? C10X C11X 1.45(2) . ? C10X H10D 0.9300 . ? C11X C12X 1.37(2) . ? C11X H11G 0.9300 . ? C12X C13X 1.40(2) . ? C12X H12D 0.9300 . ? C13X C14X 1.37(2) . ? C13X H13D 0.9300 . ? C15X C16X 1.460(19) . ? C15X H15C 0.9300 . ? C16X C21X 1.391(19) . ? C16X C17X 1.43(2) . ? C17X C18X 1.31(2) . ? C17X H17C 0.9300 . ? C18X C19X 1.41(2) . ? C19X C20X 1.365(19) . ? C19X H19D 0.9300 . ? C20X C21X 1.414(18) . ? C22X H22D 0.9600 . ? C22X H22E 0.9600 . ? C22X H22F 0.9600 . ? C1Y H1YA 0.9600 . ? C1Y H1YB 0.9600 . ? C1Y H1YC 0.9600 . ? C2Y C3Y 1.373(19) . ? C2Y C7Y 1.398(19) . ? C3Y C4Y 1.35(2) . ? C3Y H3YA 0.9300 . ? C4Y C5Y 1.37(2) . ? C5Y C6Y 1.377(19) . ? C5Y H5YA 0.9300 . ? C6Y C7Y 1.40(2) . ? C6Y C8Y 1.45(2) . ? C8Y H8YA 0.9300 . ? C9Y C10Y 1.386(19) . ? C9Y C14Y 1.390(18) . ? C10Y C11Y 1.40(2) . ? C10Y H10B 0.9300 . ? C11Y C12Y 1.32(2) . ? C11Y H11A 0.9300 . ? C12Y C13Y 1.39(2) . ? C12Y H12C 0.9300 . ? C13Y C14Y 1.43(2) . ? C13Y H13C 0.9300 . ? C15Y C16Y 1.446(18) . ? C15Y H15A 0.9300 . ? C16Y C17Y 1.423(18) . ? C16Y C21Y 1.433(19) . ? C17Y C18Y 1.355(19) . ? C17Y H17A 0.9300 . ? C18Y C19Y 1.395(19) . ? C19Y C20Y 1.385(17) . ? C19Y H19B 0.9300 . ? C20Y C21Y 1.388(18) . ? C22Y H22A 0.9600 . ? C22Y H22B 0.9600 . ? C22Y H22C 0.9600 . ? C1Z H1ZA 0.9600 . ? C1Z H1ZB 0.9600 . ? C1Z H1ZC 0.9600 . ? C2Z C3Z 1.38(2) . ? C2Z C7Z 1.40(2) . ? C3Z C4Z 1.37(2) . ? C3Z H3ZA 0.9300 . ? C4Z C5Z 1.35(2) . ? C5Z C6Z 1.425(19) . ? C5Z H5ZA 0.9300 . ? C6Z C7Z 1.40(2) . ? C6Z C8Z 1.44(2) . ? C8Z H8ZA 0.9300 . ? C9Z C14Z 1.372(19) . ? C9Z C10Z 1.436(19) . ? C10Z C11Z 1.39(2) . ? C10Z H10A 0.9300 . ? C11Z C12Z 1.36(2) . ? C11Z H11F 0.9300 . ? C12Z C13Z 1.365(19) . ? C12Z H12A 0.9300 . ? C13Z C14Z 1.39(2) . ? C13Z H13B 0.9300 . ? C15Z C16Z 1.450(19) . ? C15Z H15B 0.9300 . ? C16Z C17Z 1.396(18) . ? C16Z C21Z 1.439(19) . ? C17Z C18Z 1.374(19) . ? C17Z H17D 0.9300 . ? C18Z C19Z 1.36(2) . ? C19Z C20Z 1.405(19) . ? C19Z H19A 0.9300 . ? C20Z C21Z 1.360(18) . ? C22Z H11C 0.9600 . ? C22Z H11D 0.9600 . ? C22Z H11E 0.9600 . ? C23 O15 1.44(2) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? O15 H15M 0.8200 . ? C24 O16 1.43(3) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? O16 H16M 0.8200 . ? C25 O17 1.44(3) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? O17 H17M 0.8200 . ? C26 O18 1.37(3) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? O18 H18M 0.8200 . ? 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 O5 Nd1 O2 133.5(4) . . ? O5 Nd1 O9 150.3(4) . . ? O2 Nd1 O9 66.2(4) . . ? O5 Nd1 O15 70.9(4) . . ? O2 Nd1 O15 79.7(4) . . ? O9 Nd1 O15 138.8(3) . . ? O5 Nd1 O3 135.4(3) . . ? O2 Nd1 O3 67.4(3) . . ? O9 Nd1 O3 68.2(3) . . ? O15 Nd1 O3 77.9(3) . . ? O5 Nd1 O6 77.8(4) . . ? O2 Nd1 O6 142.4(4) . . ? O9 Nd1 O6 77.1(4) . . ? O15 Nd1 O6 137.1(4) . . ? O3 Nd1 O6 107.2(3) . . ? O5 Nd1 O7 77.8(4) . . ? O2 Nd1 O7 107.8(3) . . ? O9 Nd1 O7 74.2(4) . . ? O15 Nd1 O7 141.3(4) . . ? O3 Nd1 O7 140.6(3) . . ? O6 Nd1 O7 51.4(3) . . ? O5 Nd1 O1 77.2(4) . . ? O2 Nd1 O1 63.2(3) . . ? O9 Nd1 O1 101.6(4) . . ? O15 Nd1 O1 81.7(4) . . ? O3 Nd1 O1 129.0(3) . . ? O6 Nd1 O1 119.2(3) . . ? O7 Nd1 O1 69.5(3) . . ? O5 Nd1 O4 79.5(4) . . ? O2 Nd1 O4 127.9(3) . . ? O9 Nd1 O4 105.9(3) . . ? O15 Nd1 O4 76.7(4) . . ? O3 Nd1 O4 62.6(3) . . ? O6 Nd1 O4 69.4(3) . . ? O7 Nd1 O4 119.6(3) . . ? O1 Nd1 O4 152.4(3) . . ? O5 Nd1 N3 78.3(4) . . ? O2 Nd1 N3 125.8(4) . . ? O9 Nd1 N3 72.1(4) . . ? O15 Nd1 N3 149.0(4) . . ? O3 Nd1 N3 125.4(4) . . ? O6 Nd1 N3 26.3(4) . . ? O7 Nd1 N3 25.3(4) . . ? O1 Nd1 N3 94.3(4) . . ? O4 Nd1 N3 95.4(4) . . ? O5 Nd1 Nd2 169.1(3) . . ? O2 Nd1 Nd2 39.6(2) . . ? O9 Nd1 Nd2 40.5(2) . . ? O15 Nd1 Nd2 98.3(3) . . ? O3 Nd1 Nd2 39.3(2) . . ? O6 Nd1 Nd2 112.3(3) . . ? O7 Nd1 Nd2 111.5(3) . . ? O1 Nd1 Nd2 100.2(2) . . ? O4 Nd1 Nd2 99.7(2) . . ? N3 Nd1 Nd2 112.6(3) . . ? O3 Nd2 O2X 156.9(3) . . ? O3 Nd2 O2 68.4(3) . . ? O2X Nd2 O2 131.7(3) . . ? O3 Nd2 O9 68.6(3) . . ? O2X Nd2 O9 126.2(3) . . ? O2 Nd2 O9 66.1(3) . . ? O3 Nd2 O3X 93.9(3) . . ? O2X Nd2 O3X 66.9(3) . . ? O2 Nd2 O3X 161.3(3) . . ? O9 Nd2 O3X 102.6(3) . . ? O3 Nd2 N2 70.2(3) . . ? O2X Nd2 N2 91.8(3) . . ? O2 Nd2 N2 102.6(3) . . ? O9 Nd2 N2 138.6(3) . . ? O3X Nd2 N2 75.6(3) . . ? O3 Nd2 N1 105.1(3) . . ? O2X Nd2 N1 77.2(3) . . ? O2 Nd2 N1 70.2(3) . . ? O9 Nd2 N1 134.8(3) . . ? O3X Nd2 N1 122.5(3) . . ? N2 Nd2 N1 61.9(3) . . ? O3 Nd2 O1X 141.7(3) . . ? O2X Nd2 O1X 61.4(3) . . ? O2 Nd2 O1X 76.2(3) . . ? O9 Nd2 O1X 84.1(3) . . ? O3X Nd2 O1X 118.8(3) . . ? N2 Nd2 O1X 133.8(3) . . ? N1 Nd2 O1X 75.1(3) . . ? O3 Nd2 O10 109.1(4) . . ? O2X Nd2 O10 80.0(4) . . ? O2 Nd2 O10 102.3(4) . . ? O9 Nd2 O10 47.0(4) . . ? O3X Nd2 O10 77.1(4) . . ? N2 Nd2 O10 152.6(4) . . ? N1 Nd2 O10 139.0(4) . . ? O1X Nd2 O10 64.1(4) . . ? O3 Nd2 Nd1 40.3(2) . . ? O2X Nd2 Nd1 162.0(2) . . ? O2 Nd2 Nd1 39.8(2) . . ? O9 Nd2 Nd1 40.0(2) . . ? O3X Nd2 Nd1 122.0(2) . . ? N2 Nd2 Nd1 105.3(2) . . ? N1 Nd2 Nd1 105.9(2) . . ? O1X Nd2 Nd1 101.9(2) . . ? O10 Nd2 Nd1 86.9(3) . . ? O3 Nd2 Nd3 128.1(2) . . ? O2X Nd2 Nd3 33.1(2) . . ? O2 Nd2 Nd3 163.4(2) . . ? O9 Nd2 Nd3 115.0(2) . . ? O3X Nd2 Nd3 34.4(2) . . ? N2 Nd2 Nd3 87.1(2) . . ? N1 Nd2 Nd3 103.7(2) . . ? O1X Nd2 Nd3 87.3(2) . . ? O10 Nd2 Nd3 71.7(3) . . ? Nd1 Nd2 Nd3 150.36(3) . . ? O2Y Nd3 O2X 148.5(3) . . ? O2Y Nd3 O3Y 68.4(3) . . ? O2X Nd3 O3Y 141.6(3) . . ? O2Y Nd3 O3X 141.0(3) . . ? O2X Nd3 O3X 68.0(3) . . ? O3Y Nd3 O3X 82.0(3) . . ? O2Y Nd3 N2X 83.2(3) . . ? O2X Nd3 N2X 99.4(3) . . ? O3Y Nd3 N2X 94.6(3) . . ? O3X Nd3 N2X 74.2(3) . . ? O2Y Nd3 N2Y 101.6(3) . . ? O2X Nd3 N2Y 84.2(3) . . ? O3Y Nd3 N2Y 74.1(3) . . ? O3X Nd3 N2Y 93.6(3) . . ? N2X Nd3 N2Y 164.6(3) . . ? O2Y Nd3 N1Y 70.2(3) . . ? O2X Nd3 N1Y 85.5(3) . . ? O3Y Nd3 N1Y 111.3(3) . . ? O3X Nd3 N1Y 147.2(3) . . ? N2X Nd3 N1Y 131.2(3) . . ? N2Y Nd3 N1Y 63.8(3) . . ? O2Y Nd3 N1X 84.7(3) . . ? O2X Nd3 N1X 69.0(3) . . ? O3Y Nd3 N1X 147.6(3) . . ? O3X Nd3 N1X 111.5(3) . . ? N2X Nd3 N1X 63.3(4) . . ? N2Y Nd3 N1X 131.2(3) . . ? N1Y Nd3 N1X 73.9(3) . . ? O2Y Nd3 Nd2 174.1(2) . . ? O2X Nd3 Nd2 33.4(2) . . ? O3Y Nd3 Nd2 111.5(2) . . ? O3X Nd3 Nd2 35.2(2) . . ? N2X Nd3 Nd2 90.9(3) . . ? N2Y Nd3 Nd2 83.9(2) . . ? N1Y Nd3 Nd2 114.7(3) . . ? N1X Nd3 Nd2 93.3(2) . . ? O2Y Nd3 Nd4 33.8(2) . . ? O2X Nd3 Nd4 176.5(2) . . ? O3Y Nd3 Nd4 35.4(2) . . ? O3X Nd3 Nd4 110.9(2) . . ? N2X Nd3 Nd4 83.3(3) . . ? N2Y Nd3 Nd4 92.6(2) . . ? N1Y Nd3 Nd4 94.4(3) . . ? N1X Nd3 Nd4 114.3(2) . . ? Nd2 Nd3 Nd4 144.89(3) . . ? O3Z Nd4 O2Z 68.0(3) . . ? O3Z Nd4 O2Y 158.7(3) . . ? O2Z Nd4 O2Y 129.6(3) . . ? O3Z Nd4 O3Y 96.7(3) . . ? O2Z Nd4 O3Y 164.3(3) . . ? O2Y Nd4 O3Y 66.2(3) . . ? O3Z Nd4 O12Z 66.1(3) . . ? O2Z Nd4 O12Z 65.8(4) . . ? O2Y Nd4 O12Z 128.9(3) . . ? O3Y Nd4 O12Z 105.3(4) . . ? O3Z Nd4 N2Z 70.6(3) . . ? O2Z Nd4 N2Z 102.6(4) . . ? O2Y Nd4 N2Z 91.8(3) . . ? O3Y Nd4 N2Z 74.5(3) . . ? O12Z Nd4 N2Z 136.4(4) . . ? O3Z Nd4 N1Z 106.0(3) . . ? O2Z Nd4 N1Z 69.8(4) . . ? O2Y Nd4 N1Z 74.8(3) . . ? O3Y Nd4 N1Z 120.2(3) . . ? O12Z Nd4 N1Z 134.4(4) . . ? N2Z Nd4 N1Z 63.2(3) . . ? O3Z Nd4 O13Z 108.6(4) . . ? O2Z Nd4 O13Z 103.8(4) . . ? O2Y Nd4 O13Z 80.7(3) . . ? O3Y Nd4 O13Z 76.8(3) . . ? O12Z Nd4 O13Z 49.3(4) . . ? N2Z Nd4 O13Z 150.9(4) . . ? N1Z Nd4 O13Z 138.9(4) . . ? O3Z Nd4 O1Y 141.2(3) . . ? O2Z Nd4 O1Y 76.0(3) . . ? O2Y Nd4 O1Y 59.9(3) . . ? O3Y Nd4 O1Y 117.6(3) . . ? O12Z Nd4 O1Y 86.6(4) . . ? N2Z Nd4 O1Y 133.2(3) . . ? N1Z Nd4 O1Y 73.2(3) . . ? O13Z Nd4 O1Y 66.0(3) . . ? O3Z Nd4 N5Z 86.7(3) . . ? O2Z Nd4 N5Z 85.3(4) . . ? O2Y Nd4 N5Z 105.1(3) . . ? O3Y Nd4 N5Z 90.2(3) . . ? O12Z Nd4 N5Z 24.7(4) . . ? N2Z Nd4 N5Z 150.5(3) . . ? N1Z Nd4 N5Z 144.3(4) . . ? O13Z Nd4 N5Z 24.6(3) . . ? O1Y Nd4 N5Z 76.2(3) . . ? O3Z Nd4 Nd5 39.0(2) . . ? O2Z Nd4 Nd5 38.7(2) . . ? O2Y Nd4 Nd5 162.3(2) . . ? O3Y Nd4 Nd5 126.2(2) . . ? O12Z Nd4 Nd5 40.5(3) . . ? N2Z Nd4 Nd5 103.6(2) . . ? N1Z Nd4 Nd5 104.1(3) . . ? O13Z Nd4 Nd5 89.6(3) . . ? O1Y Nd4 Nd5 102.6(2) . . ? N5Z Nd4 Nd5 65.2(3) . . ? O3Z Nd4 Nd3 130.5(2) . . ? O2Z Nd4 Nd3 161.4(2) . . ? O2Y Nd4 Nd3 32.9(2) . . ? O3Y Nd4 Nd3 33.93(19) . . ? O12Z Nd4 Nd3 117.7(3) . . ? N2Z Nd4 Nd3 86.9(3) . . ? N1Z Nd4 Nd3 101.5(3) . . ? O13Z Nd4 Nd3 71.5(3) . . ? O1Y Nd4 Nd3 85.9(2) . . ? N5Z Nd4 Nd3 94.2(3) . . ? Nd5 Nd4 Nd3 154.37(3) . . ? O5Z Nd5 O2Z 140.0(4) . . ? O5Z Nd5 O3Z 142.2(4) . . ? O2Z Nd5 O3Z 67.1(3) . . ? O5Z Nd5 O12Z 140.5(4) . . ? O2Z Nd5 O12Z 65.6(4) . . ? O3Z Nd5 O12Z 65.8(3) . . ? O5Z Nd5 O6Z 74.0(5) . . ? O2Z Nd5 O6Z 71.9(4) . . ? O3Z Nd5 O6Z 103.1(4) . . ? O12Z Nd5 O6Z 137.1(4) . . ? O5Z Nd5 O7Z 76.2(5) . . ? O2Z Nd5 O7Z 96.9(4) . . ? O3Z Nd5 O7Z 74.2(4) . . ? O12Z Nd5 O7Z 139.8(4) . . ? O6Z Nd5 O7Z 49.9(4) . . ? O5Z Nd5 O9Z 74.3(4) . . ? O2Z Nd5 O9Z 137.4(4) . . ? O3Z Nd5 O9Z 101.1(3) . . ? O12Z Nd5 O9Z 72.2(4) . . ? O6Z Nd5 O9Z 148.3(4) . . ? O7Z Nd5 O9Z 119.9(4) . . ? O5Z Nd5 O10Z 72.8(4) . . ? O2Z Nd5 O10Z 107.2(4) . . ? O3Z Nd5 O10Z 133.2(4) . . ? O12Z Nd5 O10Z 69.9(4) . . ? O6Z Nd5 O10Z 119.7(4) . . ? O7Z Nd5 O10Z 149.0(4) . . ? O9Z Nd5 O10Z 50.0(3) . . ? O5Z Nd5 O4Z 83.9(4) . . ? O2Z Nd5 O4Z 128.5(3) . . ? O3Z Nd5 O4Z 61.9(3) . . ? O12Z Nd5 O4Z 98.7(4) . . ? O6Z Nd5 O4Z 112.3(3) . . ? O7Z Nd5 O4Z 62.9(3) . . ? O9Z Nd5 O4Z 62.9(3) . . ? O10Z Nd5 O4Z 112.5(3) . . ? O5Z Nd5 O1Z 85.5(4) . . ? O2Z Nd5 O1Z 61.3(3) . . ? O3Z Nd5 O1Z 128.2(3) . . ? O12Z Nd5 O1Z 89.4(4) . . ? O6Z Nd5 O1Z 64.5(4) . . ? O7Z Nd5 O1Z 114.4(4) . . ? O9Z Nd5 O1Z 113.9(3) . . ? O10Z Nd5 O1Z 64.0(3) . . ? O4Z Nd5 O1Z 169.4(3) . . ? O5Z Nd5 N3Z 73.5(4) . . ? O2Z Nd5 N3Z 84.0(4) . . ? O3Z Nd5 N3Z 88.5(3) . . ? O12Z Nd5 N3Z 145.7(4) . . ? O6Z Nd5 N3Z 25.0(3) . . ? O7Z Nd5 N3Z 24.9(4) . . ? O9Z Nd5 N3Z 138.1(3) . . ? O10Z Nd5 N3Z 138.2(4) . . ? O4Z Nd5 N3Z 87.6(3) . . ? O1Z Nd5 N3Z 89.5(3) . . ? O5Z Nd5 N4Z 72.4(4) . . ? O2Z Nd5 N4Z 124.6(4) . . ? O3Z Nd5 N4Z 118.2(3) . . ? O12Z Nd5 N4Z 68.5(4) . . ? O6Z Nd5 N4Z 138.7(4) . . ? O7Z Nd5 N4Z 138.5(4) . . ? O9Z Nd5 N4Z 24.5(3) . . ? O10Z Nd5 N4Z 25.6(3) . . ? O4Z Nd5 N4Z 87.2(3) . . ? O1Z Nd5 N4Z 89.5(4) . . ? N3Z Nd5 N4Z 145.8(4) . . ? C8 N1 C9 119.3(11) . . ? C8 N1 Nd2 131.7(9) . . ? C9 N1 Nd2 108.9(7) . . ? C15 N2 C14 117.6(11) . . ? C15 N2 Nd2 131.9(8) . . ? C14 N2 Nd2 110.1(7) . . ? O8 N3 O7 124.5(15) . . ? O8 N3 O6 120.1(15) . . ? O7 N3 O6 115.4(12) . . ? O8 N3 Nd1 173.1(11) . . ? O7 N3 Nd1 58.3(7) . . ? O6 N3 Nd1 57.5(7) . . ? O11 N4 O10 124.3(15) . . ? O11 N4 O9 126.8(14) . . ? O10 N4 O9 108.4(12) . . ? C2 O1 C1 116.1(12) . . ? C2 O1 Nd1 117.6(8) . . ? C1 O1 Nd1 125.1(9) . . ? C7 O2 Nd2 135.7(8) . . ? C7 O2 Nd1 123.5(8) . . ? Nd2 O2 Nd1 100.6(4) . . ? C21 O3 Nd2 136.8(8) . . ? C21 O3 Nd1 122.9(8) . . ? Nd2 O3 Nd1 100.4(3) . . ? C20 O4 C22 117.5(11) . . ? C20 O4 Nd1 117.2(7) . . ? C22 O4 Nd1 124.4(8) . . ? Nd1 O5 H5A 109.5 . . ? N3 O6 Nd1 96.2(8) . . ? N3 O7 Nd1 96.4(8) . . ? N4 O9 Nd1 150.6(9) . . ? N4 O9 Nd2 109.8(8) . . ? Nd1 O9 Nd2 99.5(3) . . ? N4 O10 Nd2 94.5(10) . . ? C8X N1X C9X 120.1(11) . . ? C8X N1X Nd3 125.4(9) . . ? C9X N1X Nd3 114.3(8) . . ? C15X N2X C14X 119.7(12) . . ? C15X N2X Nd3 126.0(9) . . ? C14X N2X Nd3 114.1(8) . . ? C2X O1X C1X 118.5(10) . . ? C2X O1X Nd2 113.5(8) . . ? C1X O1X Nd2 127.1(8) . . ? C7X O2X Nd3 123.3(8) . . ? C7X O2X Nd2 122.0(8) . . ? Nd3 O2X Nd2 113.5(3) . . ? C21X O3X Nd3 121.8(8) . . ? C21X O3X Nd2 125.7(8) . . ? Nd3 O3X Nd2 110.5(3) . . ? C20X O4X C22X 116.1(11) . . ? C8Y N1Y C9Y 120.7(11) . . ? C8Y N1Y Nd3 124.8(9) . . ? C9Y N1Y Nd3 114.4(8) . . ? C15Y N2Y C14Y 119.2(11) . . ? C15Y N2Y Nd3 127.4(9) . . ? C14Y N2Y Nd3 113.5(8) . . ? C2Y O1Y C1Y 117.9(11) . . ? C2Y O1Y Nd4 113.2(7) . . ? C1Y O1Y Nd4 128.7(9) . . ? C7Y O2Y Nd3 124.2(8) . . ? C7Y O2Y Nd4 121.8(8) . . ? Nd3 O2Y Nd4 113.3(3) . . ? C21Y O3Y Nd3 122.8(8) . . ? C21Y O3Y Nd4 125.2(7) . . ? Nd3 O3Y Nd4 110.7(3) . . ? C20Y O4Y C22Y 116.6(10) . . ? C8Z N1Z C9Z 120.9(12) . . ? C8Z N1Z Nd4 128.8(10) . . ? C9Z N1Z Nd4 110.1(8) . . ? C15Z N2Z C14Z 118.2(12) . . ? C15Z N2Z Nd4 129.3(9) . . ? C14Z N2Z Nd4 111.7(8) . . ? O8Z N3Z O7Z 123.2(14) . . ? O8Z N3Z O6Z 123.3(13) . . ? O7Z N3Z O6Z 113.3(13) . . ? O8Z N3Z Nd5 176.4(11) . . ? O7Z N3Z Nd5 57.3(8) . . ? O6Z N3Z Nd5 56.0(7) . . ? O11Z N4Z O9Z 124.4(13) . . ? O11Z N4Z O10Z 119.2(14) . . ? O9Z N4Z O10Z 116.3(13) . . ? O11Z N4Z Nd5 174.8(11) . . ? O9Z N4Z Nd5 58.0(7) . . ? O10Z N4Z Nd5 58.4(7) . . ? O14Z N5Z O13Z 122.9(14) . . ? O14Z N5Z O12Z 122.7(14) . . ? O13Z N5Z O12Z 114.4(13) . . ? O14Z N5Z Nd4 175.1(11) . . ? O13Z N5Z Nd4 60.8(8) . . ? O12Z N5Z Nd4 53.8(7) . . ? C2Z O1Z C1Z 114.9(12) . . ? C2Z O1Z Nd5 117.5(9) . . ? C1Z O1Z Nd5 124.4(10) . . ? C7Z O2Z Nd4 127.9(9) . . ? C7Z O2Z Nd5 125.9(9) . . ? Nd4 O2Z Nd5 103.0(4) . . ? C21Z O3Z Nd4 135.6(8) . . ? C21Z O3Z Nd5 121.7(8) . . ? Nd4 O3Z Nd5 102.7(3) . . ? C20Z O4Z C22Z 116.6(11) . . ? C20Z O4Z Nd5 115.0(7) . . ? C22Z O4Z Nd5 123.9(8) . . ? Nd5 O5Z H5Z1 109.5 . . ? N3Z O6Z Nd5 99.0(9) . . ? N3Z O7Z Nd5 97.8(9) . . ? N4Z O9Z Nd5 97.5(8) . . ? N4Z O10Z Nd5 96.0(8) . . ? N5Z O12Z Nd5 159.6(10) . . ? N5Z O12Z Nd4 101.5(9) . . ? Nd5 O12Z Nd4 98.8(4) . . ? N5Z O13Z Nd4 94.6(9) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 O1 124.6(13) . . ? C3 C2 C7 122.8(13) . . ? O1 C2 C7 112.6(12) . . ? C2 C3 C4 118.4(15) . . ? C2 C3 H3A 120.8 . . ? C4 C3 H3A 120.8 . . ? C5 C4 C3 121.3(16) . . ? C5 C4 Br1 119.7(13) . . ? C3 C4 Br1 118.9(13) . . ? C4 C5 C6 120.2(16) . . ? C4 C5 H5B 119.9 . . ? C6 C5 H5B 119.9 . . ? C5 C6 C7 120.0(14) . . ? C5 C6 C8 116.5(14) . . ? C7 C6 C8 123.0(13) . . ? O2 C7 C2 118.5(12) . . ? O2 C7 C6 124.3(13) . . ? C2 C7 C6 117.1(12) . . ? N1 C8 C6 125.9(13) . . ? N1 C8 H8A 117.0 . . ? C6 C8 H8A 117.0 . . ? C14 C9 C10 119.6(13) . . ? C14 C9 N1 115.5(11) . . ? C10 C9 N1 124.8(12) . . ? C11 C10 C9 119.4(14) . . ? C11 C10 H10C 120.3 . . ? C9 C10 H10C 120.3 . . ? C10 C11 C12 121.1(13) . . ? C10 C11 H11B 119.4 . . ? C12 C11 H11B 119.4 . . ? C13 C12 C11 120.6(13) . . ? C13 C12 H12B 119.7 . . ? C11 C12 H12B 119.7 . . ? C12 C13 C14 119.4(14) . . ? C12 C13 H13A 120.3 . . ? C14 C13 H13A 120.3 . . ? C9 C14 C13 119.8(12) . . ? C9 C14 N2 115.2(11) . . ? C13 C14 N2 125.0(12) . . ? N2 C15 C16 124.6(12) . . ? N2 C15 H15D 117.7 . . ? C16 C15 H15D 117.7 . . ? C21 C16 C17 119.8(12) . . ? C21 C16 C15 124.5(12) . . ? C17 C16 C15 115.3(12) . . ? C18 C17 C16 118.6(13) . . ? C18 C17 H17B 120.7 . . ? C16 C17 H17B 120.7 . . ? C17 C18 C19 123.5(13) . . ? C17 C18 Br2 118.8(11) . . ? C19 C18 Br2 117.7(10) . . ? C20 C19 C18 118.0(12) . . ? C20 C19 H19C 121.0 . . ? C18 C19 H19C 121.0 . . ? O4 C20 C19 125.0(11) . . ? O4 C20 C21 114.6(11) . . ? C19 C20 C21 120.4(12) . . ? O3 C21 C16 123.5(11) . . ? O3 C21 C20 116.8(11) . . ? C16 C21 C20 119.8(12) . . ? O4 C22 H22G 109.5 . . ? O4 C22 H22H 109.5 . . ? H22G C22 H22H 109.5 . . ? O4 C22 H22I 109.5 . . ? H22G C22 H22I 109.5 . . ? H22H C22 H22I 109.5 . . ? O1X C1X H1XA 109.5 . . ? O1X C1X H1XB 109.5 . . ? H1XA C1X H1XB 109.5 . . ? O1X C1X H1XC 109.5 . . ? H1XA C1X H1XC 109.5 . . ? H1XB C1X H1XC 109.5 . . ? C3X C2X O1X 125.3(13) . . ? C3X C2X C7X 122.5(12) . . ? O1X C2X C7X 112.1(11) . . ? C2X C3X C4X 118.2(14) . . ? C2X C3X H3XA 120.9 . . ? C4X C3X H3XA 120.9 . . ? C5X C4X C3X 122.2(14) . . ? C5X C4X Br1X 119.8(11) . . ? C3X C4X Br1X 117.9(12) . . ? C4X C5X C6X 120.7(13) . . ? C4X C5X H5XA 119.7 . . ? C6X C5X H5XA 119.7 . . ? C7X C6X C5X 118.4(13) . . ? C7X C6X C8X 121.2(12) . . ? C5X C6X C8X 120.0(12) . . ? O2X C7X C6X 123.4(12) . . ? O2X C7X C2X 119.2(11) . . ? C6X C7X C2X 117.3(12) . . ? N1X C8X C6X 123.7(12) . . ? N1X C8X H8XA 118.2 . . ? C6X C8X H8XA 118.2 . . ? C10X C9X C14X 121.0(13) . . ? C10X C9X N1X 123.6(13) . . ? C14X C9X N1X 115.3(11) . . ? C9X C10X C11X 118.3(15) . . ? C9X C10X H10D 120.8 . . ? C11X C10X H10D 120.8 . . ? C12X C11X C10X 119.7(15) . . ? C12X C11X H11G 120.2 . . ? C10X C11X H11G 120.2 . . ? C11X C12X C13X 120.5(16) . . ? C11X C12X H12D 119.8 . . ? C13X C12X H12D 119.8 . . ? C14X C13X C12X 120.3(16) . . ? C14X C13X H13D 119.9 . . ? C12X C13X H13D 119.9 . . ? C13X C14X C9X 120.2(13) . . ? C13X C14X N2X 122.8(14) . . ? C9X C14X N2X 117.0(12) . . ? N2X C15X C16X 125.4(13) . . ? N2X C15X H15C 117.3 . . ? C16X C15X H15C 117.3 . . ? C21X C16X C17X 118.9(12) . . ? C21X C16X C15X 126.4(12) . . ? C17X C16X C15X 114.7(12) . . ? C18X C17X C16X 120.4(14) . . ? C18X C17X H17C 119.8 . . ? C16X C17X H17C 119.8 . . ? C17X C18X C19X 122.4(14) . . ? C17X C18X Br2X 119.9(13) . . ? C19X C18X Br2X 117.6(11) . . ? C20X C19X C18X 118.1(13) . . ? C20X C19X H19D 121.0 . . ? C18X C19X H19D 121.0 . . ? C19X C20X O4X 124.5(12) . . ? C19X C20X C21X 121.7(13) . . ? O4X C20X C21X 113.7(11) . . ? O3X C21X C16X 123.1(11) . . ? O3X C21X C20X 118.4(12) . . ? C16X C21X C20X 118.4(12) . . ? O4X C22X H22D 109.5 . . ? O4X C22X H22E 109.5 . . ? H22D C22X H22E 109.5 . . ? O4X C22X H22F 109.5 . . ? H22D C22X H22F 109.5 . . ? H22E C22X H22F 109.5 . . ? O1Y C1Y H1YA 109.5 . . ? O1Y C1Y H1YB 109.5 . . ? H1YA C1Y H1YB 109.5 . . ? O1Y C1Y H1YC 109.5 . . ? H1YA C1Y H1YC 109.5 . . ? H1YB C1Y H1YC 109.5 . . ? O1Y C2Y C3Y 127.1(13) . . ? O1Y C2Y C7Y 113.3(11) . . ? C3Y C2Y C7Y 119.6(13) . . ? C4Y C3Y C2Y 119.7(14) . . ? C4Y C3Y H3YA 120.2 . . ? C2Y C3Y H3YA 120.2 . . ? C3Y C4Y C5Y 122.6(14) . . ? C3Y C4Y Br1Y 118.2(12) . . ? C5Y C4Y Br1Y 119.1(12) . . ? C4Y C5Y C6Y 118.7(15) . . ? C4Y C5Y H5YA 120.6 . . ? C6Y C5Y H5YA 120.6 . . ? C5Y C6Y C7Y 119.6(14) . . ? C5Y C6Y C8Y 117.9(13) . . ? C7Y C6Y C8Y 122.3(12) . . ? O2Y C7Y C2Y 117.6(12) . . ? O2Y C7Y C6Y 123.0(12) . . ? C2Y C7Y C6Y 119.4(12) . . ? N1Y C8Y C6Y 125.0(12) . . ? N1Y C8Y H8YA 117.5 . . ? C6Y C8Y H8YA 117.5 . . ? C10Y C9Y C14Y 120.4(13) . . ? C10Y C9Y N1Y 124.7(12) . . ? C14Y C9Y N1Y 114.8(12) . . ? C9Y C10Y C11Y 119.2(13) . . ? C9Y C10Y H10B 120.4 . . ? C11Y C10Y H10B 120.4 . . ? C12Y C11Y C10Y 121.1(14) . . ? C12Y C11Y H11A 119.4 . . ? C10Y C11Y H11A 119.4 . . ? C11Y C12Y C13Y 122.0(15) . . ? C11Y C12Y H12C 119.0 . . ? C13Y C12Y H12C 119.0 . . ? C12Y C13Y C14Y 118.4(14) . . ? C12Y C13Y H13C 120.8 . . ? C14Y C13Y H13C 120.8 . . ? C9Y C14Y N2Y 119.2(12) . . ? C9Y C14Y C13Y 118.7(12) . . ? N2Y C14Y C13Y 122.0(12) . . ? N2Y C15Y C16Y 124.6(12) . . ? N2Y C15Y H15A 117.7 . . ? C16Y C15Y H15A 117.7 . . ? C17Y C16Y C21Y 117.8(12) . . ? C17Y C16Y C15Y 116.5(12) . . ? C21Y C16Y C15Y 125.7(11) . . ? C18Y C17Y C16Y 120.7(13) . . ? C18Y C17Y H17A 119.6 . . ? C16Y C17Y H17A 119.6 . . ? C17Y C18Y C19Y 121.6(12) . . ? C17Y C18Y Br2Y 119.6(11) . . ? C19Y C18Y Br2Y 118.8(10) . . ? C20Y C19Y C18Y 119.1(12) . . ? C20Y C19Y H19B 120.5 . . ? C18Y C19Y H19B 120.5 . . ? O4Y C20Y C19Y 123.2(11) . . ? O4Y C20Y C21Y 115.3(11) . . ? C19Y C20Y C21Y 121.4(12) . . ? O3Y C21Y C20Y 118.1(12) . . ? O3Y C21Y C16Y 122.6(12) . . ? C20Y C21Y C16Y 119.3(11) . . ? O4Y C22Y H22A 109.5 . . ? O4Y C22Y H22B 109.5 . . ? H22A C22Y H22B 109.5 . . ? O4Y C22Y H22C 109.5 . . ? H22A C22Y H22C 109.5 . . ? H22B C22Y H22C 109.5 . . ? O1Z C1Z H1ZA 109.5 . . ? O1Z C1Z H1ZB 109.5 . . ? H1ZA C1Z H1ZB 109.5 . . ? O1Z C1Z H1ZC 109.5 . . ? H1ZA C1Z H1ZC 109.5 . . ? H1ZB C1Z H1ZC 109.5 . . ? C3Z C2Z O1Z 124.6(14) . . ? C3Z C2Z C7Z 121.7(14) . . ? O1Z C2Z C7Z 113.5(13) . . ? C4Z C3Z C2Z 116.9(14) . . ? C4Z C3Z H3ZA 121.5 . . ? C2Z C3Z H3ZA 121.5 . . ? C5Z C4Z C3Z 125.2(14) . . ? C5Z C4Z Br1Z 117.9(12) . . ? C3Z C4Z Br1Z 116.8(12) . . ? C4Z C5Z C6Z 117.6(14) . . ? C4Z C5Z H5ZA 121.2 . . ? C6Z C5Z H5ZA 121.2 . . ? C7Z C6Z C5Z 119.6(14) . . ? C7Z C6Z C8Z 122.6(12) . . ? C5Z C6Z C8Z 117.8(13) . . ? O2Z C7Z C6Z 123.2(13) . . ? O2Z C7Z C2Z 118.1(13) . . ? C6Z C7Z C2Z 118.6(13) . . ? N1Z C8Z C6Z 125.8(13) . . ? N1Z C8Z H8ZA 117.1 . . ? C6Z C8Z H8ZA 117.1 . . ? C14Z C9Z N1Z 118.0(12) . . ? C14Z C9Z C10Z 119.9(14) . . ? N1Z C9Z C10Z 122.1(13) . . ? C11Z C10Z C9Z 117.5(13) . . ? C11Z C10Z H10A 121.2 . . ? C9Z C10Z H10A 121.2 . . ? C12Z C11Z C10Z 121.1(13) . . ? C12Z C11Z H11F 119.4 . . ? C10Z C11Z H11F 119.4 . . ? C11Z C12Z C13Z 121.6(14) . . ? C11Z C12Z H12A 119.2 . . ? C13Z C12Z H12A 119.2 . . ? C12Z C13Z C14Z 119.5(13) . . ? C12Z C13Z H13B 120.2 . . ? C14Z C13Z H13B 120.2 . . ? C9Z C14Z C13Z 120.3(13) . . ? C9Z C14Z N2Z 114.3(12) . . ? C13Z C14Z N2Z 125.3(12) . . ? N2Z C15Z C16Z 126.7(13) . . ? N2Z C15Z H15B 116.7 . . ? C16Z C15Z H15B 116.7 . . ? C17Z C16Z C21Z 119.1(12) . . ? C17Z C16Z C15Z 117.2(12) . . ? C21Z C16Z C15Z 123.3(12) . . ? C18Z C17Z C16Z 119.7(13) . . ? C18Z C17Z H17D 120.1 . . ? C16Z C17Z H17D 120.1 . . ? C19Z C18Z C17Z 122.4(13) . . ? C19Z C18Z Br2Z 117.3(10) . . ? C17Z C18Z Br2Z 120.2(11) . . ? C18Z C19Z C20Z 117.9(13) . . ? C18Z C19Z H19A 121.1 . . ? C20Z C19Z H19A 121.1 . . ? C21Z C20Z O4Z 114.4(12) . . ? C21Z C20Z C19Z 122.7(13) . . ? O4Z C20Z C19Z 122.9(12) . . ? O3Z C21Z C20Z 119.8(12) . . ? O3Z C21Z C16Z 122.0(11) . . ? C20Z C21Z C16Z 118.2(12) . . ? O4Z C22Z H11C 109.5 . . ? O4Z C22Z H11D 109.5 . . ? H11C C22Z H11D 109.5 . . ? O4Z C22Z H11E 109.5 . . ? H11C C22Z H11E 109.5 . . ? H11D C22Z H11E 109.5 . . ? O15 C23 H23A 109.5 . . ? O15 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O15 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C23 O15 Nd1 129.9(10) . . ? C23 O15 H15M 109.5 . . ? Nd1 O15 H15M 100.1 . . ? O16 C24 H24A 109.5 . . ? O16 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? O16 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C24 O16 H16M 109.5 . . ? O17 C25 H25A 109.5 . . ? O17 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? O17 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C25 O17 H17M 109.5 . . ? O18 C26 H26A 109.5 . . ? O18 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O18 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C26 O18 H18M 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.024 _refine_diff_density_min -1.626 _refine_diff_density_rms 0.235 # Attachment 'Complex-3_Dalton.CIF' data_Complex-3 _database_code_depnum_ccdc_archive 'CCDC 670096' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C95 H70 Br8 Eu5 F15 N8 O38 S5' _chemical_formula_weight 3775.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.973(5) _cell_length_b 23.003(6) _cell_length_c 23.628(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.21(3) _cell_angle_gamma 90.00 _cell_volume 13098(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.915 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7240 _exptl_absorpt_coefficient_mu 4.977 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.6916 _exptl_absorpt_correction_T_max 0.7890 _exptl_absorpt_process_details ; Absorption correction given as Gaussian ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 CCD _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22116 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0531 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11510 _reflns_number_gt 8412 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XL SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Hydrogen atoms of water molecules were not added. ; _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^)+(0.0638P)^2^+1.2517P] 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 SHELXL _refine_ls_extinction_coef 0.0083(3) _refine_ls_number_reflns 11510 _refine_ls_number_parameters 819 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1593 _refine_ls_wR_factor_gt 0.1354 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.044 _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 0.273688(18) 0.751294(18) 0.333313(18) 0.03513(14) Uani 1 1 d U . . Eu2 Eu 0.152672(17) 0.666870(18) 0.258582(18) 0.03260(14) Uani 1 1 d . . . Eu3 Eu 0.0000 0.60349(2) 0.2500 0.03030(16) Uani 1 2 d S . . Br1 Br 0.17801(4) 0.34863(4) 0.36138(4) 0.0474(3) Uani 1 1 d . . . Br2 Br -0.02617(6) 0.89063(5) 0.07436(5) 0.0783(4) Uani 1 1 d . . . Br1' Br 0.43355(4) 0.48913(5) 0.27414(7) 0.0739(4) Uani 1 1 d . . . Br2' Br 0.14985(5) 0.95970(4) 0.07984(5) 0.0583(3) Uani 1 1 d . . . S1 S 0.40673(10) 0.82971(10) 0.41266(10) 0.0427(5) Uani 1 1 d . . . S2 S 0.23938(11) 0.86171(12) 0.44063(10) 0.0603(6) Uani 1 1 d . . . S3 S 0.2234(4) 0.8033(3) -0.0895(3) 0.086(2) Uani 0.50 1 d P . . F1 F 0.5145(3) 0.8268(4) 0.4312(4) 0.095(2) Uani 1 1 d . . . F2 F 0.4727(3) 0.7488(3) 0.3922(4) 0.090(2) Uani 1 1 d . . . F3 F 0.4696(3) 0.8260(3) 0.3405(3) 0.081(2) Uani 1 1 d . . . F4 F 0.2485(4) 0.9647(4) 0.4077(4) 0.110(3) Uani 1 1 d . . . F5 F 0.1990(4) 0.9551(4) 0.4728(3) 0.112(3) Uani 1 1 d . . . F6 F 0.1629(3) 0.9324(3) 0.3827(3) 0.077(2) Uani 1 1 d . . . F7 F 0.1947(7) 0.9105(8) -0.0943(6) 0.133(7) Uani 0.50 1 d PD . . F8 F 0.2223(7) 0.8750(7) -0.0042(5) 0.107(6) Uani 0.50 1 d PD . . F9 F 0.2839(6) 0.8917(10) -0.0548(7) 0.156(10) Uani 0.50 1 d PD . . N1 N 0.0059(3) 0.5160(3) 0.1855(3) 0.0294(15) Uani 1 1 d . . . N2 N -0.0355(3) 0.6181(3) 0.1396(3) 0.0301(15) Uani 1 1 d . . . N1' N 0.1839(3) 0.5927(3) 0.1930(3) 0.0324(15) Uani 1 1 d . . . N2' N 0.1330(3) 0.6894(3) 0.1484(3) 0.0329(15) Uani 1 1 d . . . O1 O 0.1857(2) 0.5771(2) 0.3407(2) 0.0305(12) Uani 1 1 d . . . O2 O 0.0948(2) 0.5799(2) 0.2591(2) 0.0299(12) Uani 1 1 d . . . O3 O 0.0509(2) 0.6797(2) 0.2233(2) 0.0314(12) Uani 1 1 d . . . O4 O 0.0908(2) 0.7789(2) 0.2605(3) 0.0399(14) Uani 1 1 d . . . O1' O 0.3473(2) 0.6622(2) 0.3663(3) 0.0413(15) Uani 1 1 d . . . O2' O 0.2519(2) 0.6545(2) 0.2883(2) 0.0308(12) Uani 1 1 d . . . O3' O 0.2028(2) 0.7533(2) 0.2404(2) 0.0325(13) Uani 1 1 d . . . O4' O 0.2542(2) 0.8501(2) 0.2739(2) 0.0337(13) Uani 1 1 d . . . O5 O 0.1925(2) 0.7131(2) 0.3472(2) 0.0309(12) Uani 1 1 d . . . O6 O 0.3625(2) 0.8035(3) 0.3685(3) 0.0446(15) Uani 1 1 d . . . O7 O 0.4123(3) 0.8055(3) 0.4699(3) 0.0612(19) Uani 1 1 d . . . O8 O 0.4092(3) 0.8917(3) 0.4086(3) 0.065(2) Uani 1 1 d . . . O9 O 0.2374(3) 0.8357(2) 0.3847(2) 0.0399(14) Uani 1 1 d . . . O10 O 0.1966(5) 0.8361(4) 0.4678(4) 0.105(4) Uani 1 1 d . . . O11 O 0.2888(4) 0.8642(5) 0.4800(4) 0.116(4) Uani 1 1 d . . . O12 O 0.1688(9) 0.7887(7) -0.0887(7) 0.082(4) Uani 0.50 1 d P . . O13 O 0.2680(10) 0.7777(10) -0.0465(7) 0.114(8) Uani 0.50 1 d P . . O14 O 0.2233(8) 0.8066(7) -0.1483(7) 0.082(4) Uani 0.50 1 d P . . C1 C 0.2327(3) 0.5776(4) 0.3919(3) 0.0345(19) Uani 1 1 d . . . H1A H 0.2227 0.5585 0.4238 0.052 Uiso 1 1 calc R . . H1B H 0.2431 0.6171 0.4026 0.052 Uiso 1 1 calc R . . H1C H 0.2633 0.5576 0.3832 0.052 Uiso 1 1 calc R . . C2 C 0.1621(3) 0.5236(3) 0.3226(3) 0.0305(18) Uani 1 1 d . . . C3 C 0.1828(3) 0.4711(4) 0.3474(4) 0.0350(19) Uani 1 1 d . . . H3A H 0.2145 0.4696 0.3787 0.042 Uiso 1 1 calc R . . C4 C 0.1548(4) 0.4201(3) 0.3240(4) 0.036(2) Uani 1 1 d . . . C5 C 0.1104(3) 0.4220(4) 0.2747(4) 0.0348(19) Uani 1 1 d . . . H5A H 0.0945 0.3876 0.2574 0.042 Uiso 1 1 calc R . . C6 C 0.0890(3) 0.4758(3) 0.2505(4) 0.0325(18) Uani 1 1 d . . . C7 C 0.1138(3) 0.5273(3) 0.2761(3) 0.0290(17) Uani 1 1 d . . . C8 C 0.0421(3) 0.4752(3) 0.1982(3) 0.0320(18) Uani 1 1 d . . . H8A H 0.0383 0.4436 0.1729 0.038 Uiso 1 1 calc R . . C9 C -0.0386(3) 0.5130(3) 0.1335(3) 0.0289(17) Uani 1 1 d . . . C10 C -0.0614(3) 0.4610(4) 0.1071(3) 0.0330(19) Uani 1 1 d . . . H10C H -0.0474 0.4255 0.1232 0.040 Uiso 1 1 calc R . . C11 C -0.1050(4) 0.4631(4) 0.0568(4) 0.038(2) Uani 1 1 d . . . H11B H -0.1201 0.4287 0.0389 0.045 Uiso 1 1 calc R . . C12 C -0.1264(4) 0.5154(4) 0.0331(4) 0.041(2) Uani 1 1 d . . . H12B H -0.1560 0.5160 -0.0003 0.050 Uiso 1 1 calc R . . C13 C -0.1042(3) 0.5673(4) 0.0585(3) 0.0328(19) Uani 1 1 d . . . H13B H -0.1186 0.6025 0.0418 0.039 Uiso 1 1 calc R . . C14 C -0.0602(3) 0.5668(3) 0.1093(3) 0.0301(18) Uani 1 1 d . . . C15 C -0.0353(3) 0.6653(3) 0.1101(4) 0.0349(19) Uani 1 1 d . . . H15A H -0.0521 0.6641 0.0701 0.042 Uiso 1 1 calc R . . C16 C -0.0108(3) 0.7202(4) 0.1347(4) 0.0345(19) Uani 1 1 d . . . C17 C -0.0271(4) 0.7696(4) 0.1003(4) 0.037(2) Uani 1 1 d . . . H17A H -0.0525 0.7668 0.0637 0.044 Uiso 1 1 calc R . . C18 C -0.0050(4) 0.8233(4) 0.1213(4) 0.041(2) Uani 1 1 d . . . C19 C 0.0340(3) 0.8294(4) 0.1755(4) 0.037(2) Uani 1 1 d . . . H19B H 0.0481 0.8658 0.1888 0.045 Uiso 1 1 calc R . . C20 C 0.0510(3) 0.7804(4) 0.2085(4) 0.0330(18) Uani 1 1 d . . . C21 C 0.0298(3) 0.7256(3) 0.1903(3) 0.0298(18) Uani 1 1 d . . . C22 C 0.1086(4) 0.8336(4) 0.2887(4) 0.043(2) Uani 1 1 d . . . H22A H 0.0781 0.8604 0.2803 0.064 Uiso 1 1 calc R . . H22B H 0.1383 0.8491 0.2744 0.064 Uiso 1 1 calc R . . H22C H 0.1213 0.8278 0.3304 0.064 Uiso 1 1 calc R . . C23 C 0.1604(4) 0.7144(4) 0.3881(4) 0.046(2) Uani 1 1 d . . . H23A H 0.1805 0.7343 0.4230 0.069 Uiso 1 1 calc R . . H23B H 0.1525 0.6754 0.3979 0.069 Uiso 1 1 calc R . . H23C H 0.1262 0.7345 0.3714 0.069 Uiso 1 1 calc R . . C24 C 0.4687(4) 0.8060(5) 0.3916(5) 0.060(3) Uani 1 1 d . . . C25 C 0.2096(6) 0.9315(6) 0.4248(6) 0.081(4) Uani 1 1 d . . . C26 C 0.2317(6) 0.8776(6) -0.0571(5) 0.110(12) Uani 0.50 1 d PD . . C1' C 0.3909(4) 0.6563(5) 0.4182(5) 0.060(3) Uani 1 1 d . . . H1'A H 0.3983 0.6158 0.4265 0.090 Uiso 1 1 calc R . . H1'B H 0.3803 0.6742 0.4503 0.090 Uiso 1 1 calc R . . H1'C H 0.4238 0.6748 0.4129 0.090 Uiso 1 1 calc R . . C2' C 0.3427(3) 0.6179(4) 0.3247(4) 0.037(2) Uani 1 1 d . . . C3' C 0.3841(4) 0.5807(4) 0.3227(4) 0.044(2) Uani 1 1 d . . . H3'A H 0.4183 0.5829 0.3504 0.053 Uiso 1 1 calc R . . C4' C 0.3748(4) 0.5390(4) 0.2785(5) 0.046(2) Uani 1 1 d . . . C5' C 0.3244(4) 0.5355(4) 0.2382(4) 0.046(2) Uani 1 1 d . . . H5'A H 0.3190 0.5077 0.2086 0.055 Uiso 1 1 calc R . . C6' C 0.2807(3) 0.5728(4) 0.2405(4) 0.037(2) Uani 1 1 d . . . C7' C 0.2894(3) 0.6164(3) 0.2841(4) 0.0327(19) Uani 1 1 d . . . C8' C 0.2294(3) 0.5673(4) 0.1952(4) 0.0353(19) Uani 1 1 d . . . H8'A H 0.2298 0.5424 0.1642 0.042 Uiso 1 1 calc R . . C9' C 0.1385(3) 0.5853(4) 0.1428(3) 0.0315(18) Uani 1 1 d . . . C10' C 0.1190(4) 0.5331(4) 0.1187(4) 0.0351(19) Uani 1 1 d . . . H10A H 0.1366 0.4990 0.1347 0.042 Uiso 1 1 calc R . . C11' C 0.0728(4) 0.5303(4) 0.0700(4) 0.039(2) Uani 1 1 d . . . H11A H 0.0593 0.4944 0.0544 0.047 Uiso 1 1 calc R . . C12' C 0.0472(4) 0.5812(4) 0.0451(4) 0.039(2) Uani 1 1 d . . . H12A H 0.0167 0.5792 0.0126 0.047 Uiso 1 1 calc R . . C13' C 0.0667(4) 0.6352(4) 0.0684(4) 0.038(2) Uani 1 1 d . . . H13A H 0.0499 0.6691 0.0509 0.045 Uiso 1 1 calc R . . C14' C 0.1117(3) 0.6380(4) 0.1182(3) 0.0332(19) Uani 1 1 d . . . C15' C 0.1350(3) 0.7364(4) 0.1190(4) 0.0348(19) Uani 1 1 d . . . H15B H 0.1208 0.7348 0.0785 0.042 Uiso 1 1 calc R . . C16' C 0.1577(3) 0.7909(3) 0.1443(3) 0.0318(18) Uani 1 1 d . . . C17' C 0.1464(4) 0.8401(4) 0.1082(4) 0.041(2) Uani 1 1 d . . . H17B H 0.1239 0.8367 0.0702 0.049 Uiso 1 1 calc R . . C18' C 0.1681(4) 0.8926(4) 0.1282(4) 0.036(2) Uani 1 1 d . . . C19' C 0.2038(3) 0.8993(4) 0.1845(4) 0.0347(19) Uani 1 1 d . . . H19A H 0.2180 0.9357 0.1978 0.042 Uiso 1 1 calc R . . C20' C 0.2175(3) 0.8511(4) 0.2193(3) 0.0320(18) Uani 1 1 d . . . C21' C 0.1922(3) 0.7954(4) 0.2025(4) 0.0330(19) Uani 1 1 d . . . C22' C 0.2784(4) 0.9050(3) 0.2960(4) 0.039(2) Uani 1 1 d . . . H22D H 0.2925 0.9239 0.2666 0.058 Uiso 1 1 calc R . . H22E H 0.3083 0.8987 0.3305 0.058 Uiso 1 1 calc R . . H22F H 0.2507 0.9292 0.3057 0.058 Uiso 1 1 calc R . . O1W O 0.3016(3) 0.7375(3) 0.4435(3) 0.0489(16) Uani 1 1 d . . . O2W O 0.3241(3) 0.7417(3) 0.2557(3) 0.0476(16) Uani 1 1 d . . . O3W O 0.547(2) 0.588(2) 0.404(3) 0.31(3) Uani 0.50 1 d PU . . 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 0.0370(3) 0.0338(3) 0.0300(2) 0.00179(18) 0.00077(19) -0.00382(18) Eu2 0.0332(2) 0.0309(2) 0.0302(2) -0.00045(17) 0.00219(18) -0.00138(17) Eu3 0.0317(3) 0.0282(3) 0.0278(3) 0.000 0.0022(2) 0.000 Br1 0.0592(6) 0.0303(5) 0.0488(6) 0.0098(4) 0.0072(5) 0.0078(4) Br2 0.1130(10) 0.0372(6) 0.0585(7) 0.0197(5) -0.0243(7) -0.0056(6) Br1' 0.0430(6) 0.0538(7) 0.1212(11) -0.0133(7) 0.0147(6) 0.0146(5) Br2' 0.0680(7) 0.0410(6) 0.0501(6) 0.0183(5) -0.0124(5) -0.0097(5) S1 0.0454(13) 0.0361(12) 0.0380(12) -0.0006(10) -0.0044(10) -0.0039(10) S2 0.0698(16) 0.0640(15) 0.0420(12) -0.0031(11) 0.0028(11) 0.0120(12) S3 0.131(7) 0.063(4) 0.074(5) -0.019(3) 0.047(5) -0.023(4) F1 0.045(4) 0.115(6) 0.112(6) 0.007(5) -0.004(4) -0.008(4) F2 0.100(6) 0.053(4) 0.128(7) 0.012(4) 0.050(5) 0.020(4) F3 0.080(5) 0.097(5) 0.074(5) 0.011(4) 0.035(4) -0.004(4) F4 0.146(8) 0.081(5) 0.114(7) -0.017(5) 0.054(6) -0.040(5) F5 0.149(8) 0.121(7) 0.055(4) -0.021(4) 0.007(5) 0.077(6) F6 0.082(5) 0.066(4) 0.065(4) 0.003(3) -0.014(4) 0.021(3) F7 0.20(2) 0.094(13) 0.117(15) 0.013(12) 0.068(15) 0.036(14) F8 0.151(16) 0.111(13) 0.069(10) -0.035(9) 0.047(10) -0.022(11) F9 0.111(14) 0.25(3) 0.112(15) -0.098(17) 0.037(12) -0.103(16) N1 0.032(4) 0.022(3) 0.031(4) 0.003(3) 0.001(3) 0.000(3) N2 0.028(4) 0.029(4) 0.030(4) -0.003(3) 0.002(3) 0.000(3) N1' 0.037(4) 0.027(4) 0.032(4) 0.000(3) 0.006(3) -0.003(3) N2' 0.037(4) 0.030(4) 0.028(4) -0.001(3) 0.003(3) -0.004(3) O1 0.036(3) 0.027(3) 0.023(3) 0.003(2) -0.001(2) -0.001(2) O2 0.032(3) 0.025(3) 0.029(3) 0.000(2) 0.001(2) 0.004(2) O3 0.035(3) 0.028(3) 0.026(3) 0.006(2) 0.000(2) 0.003(2) O4 0.038(3) 0.030(3) 0.041(3) 0.004(3) -0.009(3) -0.003(3) O1' 0.035(3) 0.039(3) 0.040(3) 0.002(3) -0.009(3) 0.002(3) O2' 0.034(3) 0.026(3) 0.030(3) 0.000(2) 0.005(2) 0.002(2) O3' 0.038(3) 0.028(3) 0.026(3) 0.008(2) -0.002(2) -0.005(2) O4' 0.042(3) 0.027(3) 0.026(3) 0.000(2) -0.001(2) -0.008(2) O5 0.036(3) 0.032(3) 0.022(3) -0.004(2) 0.003(2) -0.003(2) O6 0.039(3) 0.053(4) 0.035(3) 0.001(3) -0.003(3) -0.008(3) O7 0.085(5) 0.057(4) 0.033(4) -0.002(3) 0.002(3) 0.000(4) O8 0.074(5) 0.034(4) 0.073(5) -0.001(3) -0.006(4) -0.004(3) O9 0.056(4) 0.032(3) 0.030(3) -0.006(3) 0.008(3) -0.004(3) O10 0.168(11) 0.081(6) 0.091(7) 0.006(5) 0.076(7) -0.030(6) O11 0.107(7) 0.131(9) 0.075(6) -0.052(6) -0.038(5) 0.063(7) O12 0.149(12) 0.058(7) 0.056(7) -0.026(6) 0.058(7) -0.024(7) O13 0.143(18) 0.16(2) 0.043(10) 0.039(11) 0.024(11) 0.081(16) O14 0.149(12) 0.058(7) 0.056(7) -0.026(6) 0.058(7) -0.024(7) C1 0.033(4) 0.035(5) 0.028(4) 0.002(4) -0.006(3) -0.004(4) C2 0.036(4) 0.025(4) 0.029(4) 0.002(3) 0.004(4) 0.001(3) C3 0.034(5) 0.035(5) 0.032(5) 0.005(4) 0.001(4) 0.006(4) C4 0.043(5) 0.025(4) 0.038(5) 0.007(4) 0.008(4) 0.007(4) C5 0.039(5) 0.027(4) 0.037(5) 0.001(4) 0.007(4) 0.001(4) C6 0.029(4) 0.033(5) 0.034(5) 0.000(4) 0.006(4) 0.006(4) C7 0.037(5) 0.022(4) 0.028(4) 0.003(3) 0.009(4) 0.001(3) C8 0.039(5) 0.029(4) 0.029(4) -0.004(4) 0.011(4) -0.006(4) C9 0.029(4) 0.029(4) 0.027(4) -0.003(3) 0.004(3) 0.003(3) C10 0.036(5) 0.033(5) 0.028(4) -0.006(4) 0.004(4) 0.000(4) C11 0.045(5) 0.038(5) 0.032(5) -0.007(4) 0.013(4) -0.004(4) C12 0.037(5) 0.054(6) 0.028(4) -0.008(4) -0.001(4) 0.005(4) C13 0.037(5) 0.040(5) 0.018(4) 0.001(4) 0.000(3) 0.001(4) C14 0.033(4) 0.033(4) 0.021(4) -0.003(3) 0.002(3) -0.001(4) C15 0.038(5) 0.033(5) 0.030(4) 0.006(4) 0.001(4) 0.001(4) C16 0.035(5) 0.033(5) 0.035(5) 0.002(4) 0.008(4) 0.006(4) C17 0.040(5) 0.033(5) 0.031(4) 0.006(4) 0.000(4) 0.002(4) C18 0.047(5) 0.033(5) 0.036(5) 0.007(4) -0.001(4) 0.003(4) C19 0.035(5) 0.028(4) 0.046(5) 0.002(4) 0.005(4) -0.003(4) C20 0.031(4) 0.030(4) 0.036(5) 0.004(4) 0.006(4) 0.004(4) C21 0.031(4) 0.034(4) 0.028(4) -0.001(4) 0.013(3) -0.003(4) C22 0.044(5) 0.036(5) 0.040(5) -0.001(4) -0.005(4) -0.008(4) C23 0.053(6) 0.045(6) 0.043(5) 0.001(4) 0.018(5) -0.006(4) C24 0.056(7) 0.050(7) 0.071(8) -0.003(6) 0.008(6) -0.008(5) C25 0.090(10) 0.083(9) 0.063(8) -0.007(7) 0.009(7) 0.014(8) C26 0.18(4) 0.09(2) 0.062(19) -0.004(17) 0.04(2) 0.01(2) C1' 0.046(6) 0.059(7) 0.055(6) -0.009(5) -0.021(5) 0.010(5) C2' 0.034(5) 0.032(5) 0.043(5) 0.005(4) 0.007(4) 0.000(4) C3' 0.035(5) 0.036(5) 0.058(6) 0.007(5) 0.004(4) 0.004(4) C4' 0.037(5) 0.032(5) 0.073(7) 0.007(5) 0.020(5) 0.006(4) C5' 0.047(6) 0.033(5) 0.056(6) -0.004(4) 0.010(5) -0.003(4) C6' 0.036(5) 0.033(5) 0.042(5) 0.002(4) 0.012(4) 0.003(4) C7' 0.036(5) 0.026(4) 0.032(5) 0.005(4) 0.002(4) -0.001(4) C8' 0.041(5) 0.029(4) 0.040(5) -0.004(4) 0.018(4) -0.003(4) C9' 0.037(5) 0.033(5) 0.024(4) -0.003(4) 0.009(4) -0.003(4) C10' 0.045(5) 0.033(5) 0.029(4) -0.001(4) 0.013(4) 0.000(4) C11' 0.051(5) 0.030(5) 0.036(5) -0.010(4) 0.011(4) -0.003(4) C12' 0.041(5) 0.042(5) 0.035(5) -0.008(4) 0.009(4) -0.009(4) C13' 0.043(5) 0.038(5) 0.030(5) -0.006(4) 0.005(4) -0.005(4) C14' 0.040(5) 0.039(5) 0.021(4) -0.005(4) 0.010(4) -0.001(4) C15' 0.037(5) 0.038(5) 0.029(4) -0.002(4) 0.008(4) -0.003(4) C16' 0.037(5) 0.031(4) 0.023(4) 0.004(3) 0.001(3) -0.003(4) C17' 0.042(5) 0.048(6) 0.026(4) 0.004(4) -0.003(4) -0.005(4) C18' 0.040(5) 0.039(5) 0.027(4) 0.013(4) 0.002(4) -0.004(4) C19' 0.039(5) 0.025(4) 0.038(5) 0.002(4) 0.008(4) -0.006(4) C20' 0.033(4) 0.036(5) 0.026(4) 0.005(4) 0.007(4) -0.002(4) C21' 0.032(4) 0.036(5) 0.031(4) 0.000(4) 0.008(4) -0.001(4) C22' 0.048(5) 0.029(4) 0.033(5) -0.005(4) -0.002(4) -0.014(4) O1W 0.052(4) 0.058(4) 0.031(3) 0.003(3) 0.001(3) 0.005(3) O2W 0.056(4) 0.044(4) 0.043(4) 0.005(3) 0.015(3) 0.005(3) O3W 0.31(3) 0.32(3) 0.31(3) -0.010(10) 0.079(12) -0.008(10) _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 O5 2.311(5) . ? Eu1 O3' 2.432(5) . ? Eu1 O2' 2.466(5) . ? Eu1 O6 2.467(6) . ? Eu1 O2W 2.490(6) . ? Eu1 O1W 2.533(6) . ? Eu1 O9 2.578(6) . ? Eu1 O4' 2.649(5) . ? Eu1 O1' 2.727(6) . ? Eu1 Eu2 3.6362(11) . ? Eu2 O5 2.327(5) . ? Eu2 O2' 2.408(5) . ? Eu2 O3' 2.448(5) . ? Eu2 O2 2.469(5) . ? Eu2 O3 2.475(5) . ? Eu2 N1' 2.560(7) . ? Eu2 N2' 2.573(7) . ? Eu2 O1 2.806(5) . ? Eu2 O4 3.010(6) . ? Eu2 C23 3.208(9) . ? Eu2 C9' 3.259(8) . ? Eu3 O3 2.348(5) . ? Eu3 O3 2.348(5) 2 ? Eu3 O2 2.383(5) . ? Eu3 O2 2.383(5) 2 ? Eu3 N2 2.547(6) . ? Eu3 N2 2.547(6) 2 ? Eu3 N1 2.551(6) . ? Eu3 N1 2.551(6) 2 ? Eu3 C7 3.257(8) 2 ? Eu3 C7 3.257(8) . ? Eu3 Eu2 4.0370(9) 2 ? Br1 C4 1.884(8) . ? Br2 C18 1.899(8) . ? Br1' C4' 1.888(9) . ? Br2' C18' 1.903(8) . ? S1 O8 1.432(7) . ? S1 O7 1.436(7) . ? S1 O6 1.438(6) . ? S1 C24 1.829(12) . ? S2 O11 1.338(9) . ? S2 O9 1.440(6) . ? S2 O10 1.504(10) . ? S2 C25 1.769(14) . ? S3 O14 1.390(16) . ? S3 O12 1.41(2) . ? S3 O13 1.422(19) . ? S3 C26 1.863(16) . ? F1 C24 1.362(12) . ? F2 C24 1.318(12) . ? F3 C24 1.298(13) . ? F4 C25 1.378(16) . ? F5 C25 1.345(14) . ? F6 C25 1.319(14) . ? F7 C26 1.332(5) . ? F8 C26 1.332(5) . ? F9 C26 1.330(5) . ? N1 C8 1.284(10) . ? N1 C9 1.426(10) . ? N2 C15 1.290(10) . ? N2 C14 1.432(10) . ? N1' C8' 1.267(10) . ? N1' C9' 1.419(10) . ? N2' C15' 1.292(10) . ? N2' C14' 1.410(10) . ? O1 C2 1.384(9) . ? O1 C1 1.446(9) . ? O2 C7 1.324(9) . ? O3 C21 1.334(9) . ? O4 C20 1.363(10) . ? O4 C22 1.439(10) . ? O1' C2' 1.399(11) . ? O1' C1' 1.417(10) . ? O2' C7' 1.307(10) . ? O3' C21' 1.297(10) . ? O4' C20' 1.373(9) . ? O4' C22' 1.438(9) . ? O5 C23 1.409(10) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.383(11) . ? C2 C7 1.406(11) . ? C3 C4 1.403(12) . ? C3 H3A 0.9300 . ? C4 C5 1.383(12) . ? C5 C6 1.409(11) . ? C5 H5A 0.9300 . ? C6 C7 1.397(11) . ? C6 C8 1.463(11) . ? C8 H8A 0.9300 . ? C9 C10 1.399(11) . ? C9 C14 1.410(11) . ? C10 C11 1.387(12) . ? C10 H10C 0.9300 . ? C11 C12 1.374(12) . ? C11 H11B 0.9300 . ? C12 C13 1.385(12) . ? C12 H12B 0.9300 . ? C13 C14 1.398(11) . ? C13 H13B 0.9300 . ? C15 C16 1.456(12) . ? C15 H15A 0.9300 . ? C16 C17 1.396(11) . ? C16 C21 1.440(11) . ? C17 C18 1.390(12) . ? C17 H17A 0.9300 . ? C18 C19 1.397(12) . ? C19 C20 1.374(11) . ? C19 H19B 0.9300 . ? C20 C21 1.391(11) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C1' H1'A 0.9600 . ? C1' H1'B 0.9600 . ? C1' H1'C 0.9600 . ? C2' C3' 1.355(12) . ? C2' C7' 1.421(12) . ? C3' C4' 1.390(14) . ? C3' H3'A 0.9300 . ? C4' C5' 1.368(13) . ? C5' C6' 1.400(12) . ? C5' H5'A 0.9300 . ? C6' C7' 1.412(12) . ? C6' C8' 1.444(12) . ? C8' H8'A 0.9300 . ? C9' C10' 1.363(11) . ? C9' C14' 1.433(12) . ? C10' C11' 1.400(12) . ? C10' H10A 0.9300 . ? C11' C12' 1.389(13) . ? C11' H11A 0.9300 . ? C12' C13' 1.394(12) . ? C12' H12A 0.9300 . ? C13' C14' 1.399(12) . ? C13' H13A 0.9300 . ? C15' C16' 1.441(11) . ? C15' H15B 0.9300 . ? C16' C17' 1.399(12) . ? C16' C21' 1.423(11) . ? C17' C18' 1.357(12) . ? C17' H17B 0.9300 . ? C18' C19' 1.402(12) . ? C19' C20' 1.369(11) . ? C19' H19A 0.9300 . ? C20' C21' 1.438(12) . ? C22' H22D 0.9600 . ? C22' H22E 0.9600 . ? C22' H22F 0.9600 . ? 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 O5 Eu1 O3' 71.25(18) . . ? O5 Eu1 O2' 67.34(18) . . ? O3' Eu1 O2' 66.53(17) . . ? O5 Eu1 O6 151.90(19) . . ? O3' Eu1 O6 132.19(19) . . ? O2' Eu1 O6 131.5(2) . . ? O5 Eu1 O2W 134.6(2) . . ? O3' Eu1 O2W 74.1(2) . . ? O2' Eu1 O2W 72.52(19) . . ? O6 Eu1 O2W 73.0(2) . . ? O5 Eu1 O1W 79.7(2) . . ? O3' Eu1 O1W 150.4(2) . . ? O2' Eu1 O1W 107.5(2) . . ? O6 Eu1 O1W 74.6(2) . . ? O2W Eu1 O1W 133.6(2) . . ? O5 Eu1 O9 77.86(19) . . ? O3' Eu1 O9 98.52(19) . . ? O2' Eu1 O9 144.88(18) . . ? O6 Eu1 O9 82.6(2) . . ? O2W Eu1 O9 136.18(19) . . ? O1W Eu1 O9 69.3(2) . . ? O5 Eu1 O4' 110.87(18) . . ? O3' Eu1 O4' 61.08(16) . . ? O2' Eu1 O4' 123.88(17) . . ? O6 Eu1 O4' 77.56(18) . . ? O2W Eu1 O4' 75.18(19) . . ? O1W Eu1 O4' 127.93(19) . . ? O9 Eu1 O4' 64.17(18) . . ? O5 Eu1 O1' 102.96(19) . . ? O3' Eu1 O1' 123.27(18) . . ? O2' Eu1 O1' 60.07(17) . . ? O6 Eu1 O1' 77.86(19) . . ? O2W Eu1 O1' 73.2(2) . . ? O1W Eu1 O1' 68.2(2) . . ? O9 Eu1 O1' 136.55(18) . . ? O4' Eu1 O1' 144.35(18) . . ? O5 Eu1 Eu2 38.52(12) . . ? O3' Eu1 Eu2 41.99(12) . . ? O2' Eu1 Eu2 41.13(12) . . ? O6 Eu1 Eu2 169.35(15) . . ? O2W Eu1 Eu2 96.38(15) . . ? O1W Eu1 Eu2 113.70(16) . . ? O9 Eu1 Eu2 106.30(14) . . ? O4' Eu1 Eu2 100.81(11) . . ? O1' Eu1 Eu2 98.61(12) . . ? O5 Eu2 O2' 68.08(18) . . ? O5 Eu2 O3' 70.70(18) . . ? O2' Eu2 O3' 67.19(18) . . ? O5 Eu2 O2 118.54(18) . . ? O2' Eu2 O2 117.49(17) . . ? O3' Eu2 O2 170.42(17) . . ? O5 Eu2 O3 114.04(19) . . ? O2' Eu2 O3 177.40(17) . . ? O3' Eu2 O3 111.79(17) . . ? O2 Eu2 O3 63.14(17) . . ? O5 Eu2 N1' 136.3(2) . . ? O2' Eu2 N1' 69.19(19) . . ? O3' Eu2 N1' 100.6(2) . . ? O2 Eu2 N1' 74.63(19) . . ? O3 Eu2 N1' 108.94(19) . . ? O5 Eu2 N2' 137.9(2) . . ? O2' Eu2 N2' 103.2(2) . . ? O3' Eu2 N2' 68.24(19) . . ? O2 Eu2 N2' 102.22(19) . . ? O3 Eu2 N2' 74.3(2) . . ? N1' Eu2 N2' 61.9(2) . . ? O5 Eu2 O1 74.60(17) . . ? O2' Eu2 O1 67.53(17) . . ? O3' Eu2 O1 130.40(16) . . ? O2 Eu2 O1 57.77(16) . . ? O3 Eu2 O1 114.25(16) . . ? N1' Eu2 O1 81.19(18) . . ? N2' Eu2 O1 142.34(19) . . ? O5 Eu2 O4 72.29(17) . . ? O2' Eu2 O4 126.10(16) . . ? O3' Eu2 O4 66.14(18) . . ? O2 Eu2 O4 112.95(16) . . ? O3 Eu2 O4 54.36(16) . . ? N1' Eu2 O4 144.93(19) . . ? N2' Eu2 O4 83.13(19) . . ? O1 Eu2 O4 132.74(16) . . ? O5 Eu2 C23 23.2(2) . . ? O2' Eu2 C23 87.8(2) . . ? O3' Eu2 C23 89.2(2) . . ? O2 Eu2 C23 99.2(2) . . ? O3 Eu2 C23 94.6(2) . . ? N1' Eu2 C23 148.6(2) . . ? N2' Eu2 C23 147.6(2) . . ? O1 Eu2 C23 70.0(2) . . ? O4 Eu2 C23 66.2(2) . . ? O5 Eu2 C9' 160.9(2) . . ? O2' Eu2 C9' 93.08(19) . . ? O3' Eu2 C9' 105.56(19) . . ? O2 Eu2 C9' 66.62(19) . . ? O3 Eu2 C9' 84.87(19) . . ? N1' Eu2 C9' 24.7(2) . . ? N2' Eu2 C9' 46.9(2) . . ? O1 Eu2 C9' 95.97(18) . . ? O4 Eu2 C9' 124.22(18) . . ? C23 Eu2 C9' 164.4(2) . . ? O5 Eu2 Eu1 38.20(13) . . ? O2' Eu2 Eu1 42.35(12) . . ? O3' Eu2 Eu1 41.67(12) . . ? O2 Eu2 Eu1 147.45(12) . . ? O3 Eu2 Eu1 138.46(12) . . ? N1' Eu2 Eu1 107.68(15) . . ? N2' Eu2 Eu1 107.32(15) . . ? O1 Eu2 Eu1 90.05(11) . . ? O4 Eu2 Eu1 84.25(10) . . ? C23 Eu2 Eu1 61.35(17) . . ? C9' Eu2 Eu1 127.48(14) . . ? O3 Eu3 O3 83.3(3) . 2 ? O3 Eu3 O2 66.34(18) . . ? O3 Eu3 O2 137.81(17) 2 . ? O3 Eu3 O2 137.81(17) . 2 ? O3 Eu3 O2 66.34(18) 2 2 ? O2 Eu3 O2 153.7(2) . 2 ? O3 Eu3 N2 72.20(19) . . ? O3 Eu3 N2 96.24(19) 2 . ? O2 Eu3 N2 101.16(19) . . ? O2 Eu3 N2 82.32(19) 2 . ? O3 Eu3 N2 96.24(19) . 2 ? O3 Eu3 N2 72.20(19) 2 2 ? O2 Eu3 N2 82.32(19) . 2 ? O2 Eu3 N2 101.16(19) 2 2 ? N2 Eu3 N2 164.8(3) . 2 ? O3 Eu3 N1 108.0(2) . . ? O3 Eu3 N1 150.41(19) 2 . ? O2 Eu3 N1 70.34(19) . . ? O2 Eu3 N1 88.73(19) 2 . ? N2 Eu3 N1 63.4(2) . . ? N2 Eu3 N1 131.0(2) 2 . ? O3 Eu3 N1 150.41(19) . 2 ? O3 Eu3 N1 108.0(2) 2 2 ? O2 Eu3 N1 88.73(19) . 2 ? O2 Eu3 N1 70.34(19) 2 2 ? N2 Eu3 N1 131.0(2) . 2 ? N2 Eu3 N1 63.4(2) 2 2 ? N1 Eu3 N1 75.8(3) . 2 ? O3 Eu3 C7 149.14(18) . 2 ? O3 Eu3 C7 86.90(19) 2 2 ? O2 Eu3 C7 133.75(18) . 2 ? O2 Eu3 C7 20.57(18) 2 2 ? N2 Eu3 C7 79.9(2) . 2 ? N2 Eu3 C7 108.5(2) 2 2 ? N1 Eu3 C7 69.3(2) . 2 ? N1 Eu3 C7 60.3(2) 2 2 ? O3 Eu3 C7 86.90(18) . . ? O3 Eu3 C7 149.14(18) 2 . ? O2 Eu3 C7 20.57(18) . . ? O2 Eu3 C7 133.75(18) 2 . ? N2 Eu3 C7 108.5(2) . . ? N2 Eu3 C7 79.9(2) 2 . ? N1 Eu3 C7 60.3(2) . . ? N1 Eu3 C7 69.3(2) 2 . ? C7 Eu3 C7 114.9(3) 2 . ? O3 Eu3 Eu2 34.18(12) . . ? O3 Eu3 Eu2 106.72(13) 2 . ? O2 Eu3 Eu2 34.38(12) . . ? O2 Eu3 Eu2 171.71(12) 2 . ? N2 Eu3 Eu2 94.27(15) . . ? N2 Eu3 Eu2 80.23(15) 2 . ? N1 Eu3 Eu2 96.52(15) . . ? N1 Eu3 Eu2 117.15(14) 2 . ? C7 Eu3 Eu2 165.78(13) 2 . ? C7 Eu3 Eu2 54.51(13) . . ? O3 Eu3 Eu2 106.72(13) . 2 ? O3 Eu3 Eu2 34.18(12) 2 2 ? O2 Eu3 Eu2 171.71(12) . 2 ? O2 Eu3 Eu2 34.38(12) 2 2 ? N2 Eu3 Eu2 80.23(15) . 2 ? N2 Eu3 Eu2 94.27(15) 2 2 ? N1 Eu3 Eu2 117.15(14) . 2 ? N1 Eu3 Eu2 96.52(15) 2 2 ? C7 Eu3 Eu2 54.51(13) 2 2 ? C7 Eu3 Eu2 165.78(13) . 2 ? Eu2 Eu3 Eu2 137.66(2) . 2 ? O8 S1 O7 117.0(5) . . ? O8 S1 O6 114.0(4) . . ? O7 S1 O6 112.8(4) . . ? O8 S1 C24 103.0(5) . . ? O7 S1 C24 105.1(5) . . ? O6 S1 C24 102.7(5) . . ? O11 S2 O9 117.4(5) . . ? O11 S2 O10 110.4(8) . . ? O9 S2 O10 111.8(5) . . ? O11 S2 C25 111.6(7) . . ? O9 S2 C25 105.8(5) . . ? O10 S2 C25 98.0(7) . . ? O14 S3 O12 106.2(12) . . ? O14 S3 O13 122.1(13) . . ? O12 S3 O13 118.0(13) . . ? O14 S3 C26 109.3(8) . . ? O12 S3 C26 102.5(8) . . ? O13 S3 C26 96.0(12) . . ? C8 N1 C9 120.6(7) . . ? C8 N1 Eu3 125.8(5) . . ? C9 N1 Eu3 113.5(5) . . ? C15 N2 C14 119.0(7) . . ? C15 N2 Eu3 127.9(5) . . ? C14 N2 Eu3 113.1(5) . . ? C8' N1' C9' 119.3(7) . . ? C8' N1' Eu2 134.1(6) . . ? C9' N1' Eu2 106.4(5) . . ? C15' N2' C14' 119.5(7) . . ? C15' N2' Eu2 133.4(5) . . ? C14' N2' Eu2 106.8(5) . . ? C2 O1 C1 116.9(6) . . ? C2 O1 Eu2 114.6(4) . . ? C1 O1 Eu2 126.8(4) . . ? C7 O2 Eu3 120.2(5) . . ? C7 O2 Eu2 125.4(5) . . ? Eu3 O2 Eu2 112.61(19) . . ? C21 O3 Eu3 126.0(5) . . ? C21 O3 Eu2 120.3(5) . . ? Eu3 O3 Eu2 113.6(2) . . ? C20 O4 C22 117.3(6) . . ? C20 O4 Eu2 105.3(5) . . ? C22 O4 Eu2 131.2(5) . . ? C2' O1' C1' 116.1(7) . . ? C2' O1' Eu1 114.9(4) . . ? C1' O1' Eu1 128.9(5) . . ? C7' O2' Eu2 139.6(5) . . ? C7' O2' Eu1 123.8(5) . . ? Eu2 O2' Eu1 96.51(18) . . ? C21' O3' Eu1 127.3(5) . . ? C21' O3' Eu2 134.9(5) . . ? Eu1 O3' Eu2 96.34(18) . . ? C20' O4' C22' 116.1(6) . . ? C20' O4' Eu1 119.8(4) . . ? C22' O4' Eu1 124.1(4) . . ? C23 O5 Eu1 140.2(5) . . ? C23 O5 Eu2 116.2(5) . . ? Eu1 O5 Eu2 103.3(2) . . ? S1 O6 Eu1 154.1(4) . . ? S2 O9 Eu1 144.4(4) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 O1 124.4(7) . . ? C3 C2 C7 122.2(7) . . ? O1 C2 C7 113.4(6) . . ? C2 C3 C4 118.1(7) . . ? C2 C3 H3A 121.0 . . ? C4 C3 H3A 121.0 . . ? C5 C4 C3 120.9(7) . . ? C5 C4 Br1 120.2(6) . . ? C3 C4 Br1 118.9(6) . . ? C4 C5 C6 120.3(8) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C7 C6 C5 119.5(7) . . ? C7 C6 C8 122.7(7) . . ? C5 C6 C8 117.9(7) . . ? O2 C7 C6 124.2(7) . . ? O2 C7 C2 117.2(7) . . ? C6 C7 C2 118.6(7) . . ? O2 C7 Eu3 39.2(3) . . ? C6 C7 Eu3 96.3(5) . . ? C2 C7 Eu3 135.1(5) . . ? N1 C8 C6 123.3(7) . . ? N1 C8 H8A 118.3 . . ? C6 C8 H8A 118.3 . . ? C10 C9 C14 120.1(7) . . ? C10 C9 N1 124.0(7) . . ? C14 C9 N1 115.9(7) . . ? C11 C10 C9 119.3(8) . . ? C11 C10 H10C 120.4 . . ? C9 C10 H10C 120.4 . . ? C12 C11 C10 120.9(8) . . ? C12 C11 H11B 119.6 . . ? C10 C11 H11B 119.6 . . ? C11 C12 C13 120.6(8) . . ? C11 C12 H12B 119.7 . . ? C13 C12 H12B 119.7 . . ? C12 C13 C14 120.0(8) . . ? C12 C13 H13B 120.0 . . ? C14 C13 H13B 120.0 . . ? C13 C14 C9 119.1(7) . . ? C13 C14 N2 124.1(7) . . ? C9 C14 N2 116.8(7) . . ? N2 C15 C16 125.1(8) . . ? N2 C15 H15A 117.4 . . ? C16 C15 H15A 117.4 . . ? C17 C16 C21 119.3(8) . . ? C17 C16 C15 116.6(7) . . ? C21 C16 C15 124.1(7) . . ? C18 C17 C16 119.1(8) . . ? C18 C17 H17A 120.4 . . ? C16 C17 H17A 120.4 . . ? C17 C18 C19 122.3(8) . . ? C17 C18 Br2 119.4(6) . . ? C19 C18 Br2 118.2(6) . . ? C20 C19 C18 118.3(8) . . ? C20 C19 H19B 120.9 . . ? C18 C19 H19B 120.9 . . ? O4 C20 C19 125.2(7) . . ? O4 C20 C21 112.5(7) . . ? C19 C20 C21 122.2(8) . . ? O3 C21 C20 118.4(7) . . ? O3 C21 C16 122.7(7) . . ? C20 C21 C16 118.7(7) . . ? O4 C22 H22A 109.5 . . ? O4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O5 C23 Eu2 40.6(4) . . ? O5 C23 H23A 109.5 . . ? Eu2 C23 H23A 150.1 . . ? O5 C23 H23B 109.5 . . ? Eu2 C23 H23B 86.9 . . ? H23A C23 H23B 109.5 . . ? O5 C23 H23C 109.5 . . ? Eu2 C23 H23C 86.9 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? F3 C24 F2 110.2(10) . . ? F3 C24 F1 107.3(9) . . ? F2 C24 F1 107.1(10) . . ? F3 C24 S1 111.8(8) . . ? F2 C24 S1 111.2(8) . . ? F1 C24 S1 109.1(8) . . ? F6 C25 F5 107.5(11) . . ? F6 C25 F4 108.8(11) . . ? F5 C25 F4 109.5(12) . . ? F6 C25 S2 114.4(10) . . ? F5 C25 S2 110.6(9) . . ? F4 C25 S2 106.0(9) . . ? F9 C26 F8 112.6(6) . . ? F9 C26 F7 113.1(6) . . ? F8 C26 F7 112.5(6) . . ? F9 C26 S3 104.0(11) . . ? F8 C26 S3 108.5(10) . . ? F7 C26 S3 105.4(10) . . ? O1' C1' H1'A 109.5 . . ? O1' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? O1' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C3' C2' O1' 124.2(8) . . ? C3' C2' C7' 123.3(8) . . ? O1' C2' C7' 112.5(7) . . ? C2' C3' C4' 118.9(9) . . ? C2' C3' H3'A 120.6 . . ? C4' C3' H3'A 120.6 . . ? C5' C4' C3' 120.5(8) . . ? C5' C4' Br1' 120.8(8) . . ? C3' C4' Br1' 118.7(7) . . ? C4' C5' C6' 121.3(9) . . ? C4' C5' H5'A 119.4 . . ? C6' C5' H5'A 119.4 . . ? C5' C6' C7' 119.4(8) . . ? C5' C6' C8' 117.7(8) . . ? C7' C6' C8' 122.7(7) . . ? O2' C7' C6' 123.7(7) . . ? O2' C7' C2' 119.7(7) . . ? C6' C7' C2' 116.6(8) . . ? N1' C8' C6' 127.0(8) . . ? N1' C8' H8'A 116.5 . . ? C6' C8' H8'A 116.5 . . ? C10' C9' N1' 125.1(8) . . ? C10' C9' C14' 119.9(7) . . ? N1' C9' C14' 115.0(7) . . ? C10' C9' Eu2 143.8(6) . . ? N1' C9' Eu2 48.9(4) . . ? C14' C9' Eu2 77.9(4) . . ? C9' C10' C11' 120.7(8) . . ? C9' C10' H10A 119.6 . . ? C11' C10' H10A 119.6 . . ? C12' C11' C10' 119.9(8) . . ? C12' C11' H11A 120.1 . . ? C10' C11' H11A 120.1 . . ? C11' C12' C13' 120.6(8) . . ? C11' C12' H12A 119.7 . . ? C13' C12' H12A 119.7 . . ? C12' C13' C14' 119.6(8) . . ? C12' C13' H13A 120.2 . . ? C14' C13' H13A 120.2 . . ? C13' C14' N2' 125.2(8) . . ? C13' C14' C9' 119.2(8) . . ? N2' C14' C9' 115.5(7) . . ? N2' C15' C16' 124.9(8) . . ? N2' C15' H15B 117.5 . . ? C16' C15' H15B 117.5 . . ? C17' C16' C21' 120.3(7) . . ? C17' C16' C15' 117.2(7) . . ? C21' C16' C15' 122.4(7) . . ? C18' C17' C16' 120.6(8) . . ? C18' C17' H17B 119.7 . . ? C16' C17' H17B 119.7 . . ? C17' C18' C19' 121.6(8) . . ? C17' C18' Br2' 120.1(6) . . ? C19' C18' Br2' 118.2(6) . . ? C20' C19' C18' 118.5(8) . . ? C20' C19' H19A 120.7 . . ? C18' C19' H19A 120.7 . . ? C19' C20' O4' 125.3(7) . . ? C19' C20' C21' 122.3(7) . . ? O4' C20' C21' 112.4(7) . . ? O3' C21' C16' 125.1(7) . . ? O3' C21' C20' 118.7(7) . . ? C16' C21' C20' 116.2(7) . . ? O4' C22' H22D 109.5 . . ? O4' C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? O4' C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.174 _refine_diff_density_min -1.245 _refine_diff_density_rms 0.276