# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'R. Jones' _publ_contact_author_address ; Department of Chemistry University of Texas at Austin Austin Texas 778712-116 UNITED STATES OF AMERICA ; _publ_contact_author_email RAJONES@MAIL.UTEXAS.EDU _publ_section_title ; Design and Synthesis of a Near Infra-Red Luminescent Hexanuclear Zn-Nd Prism ; loop_ _publ_author_name 'R. Jones' 'Archie L. Holmes' 'Michael M. Oye' 'Wai-Kwok Wong.' 'Xiaoping Yang.' # Attachment 'Complex-1(02-19-06).CIF' data_complex-1 _database_code_depnum_ccdc_archive 'CCDC 290932' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H82 Br8 N13 Nd3 O40 Zn4' _chemical_formula_weight 3343.19 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' Zn Zn 0.2839 1.4301 '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 18.754(4) _cell_length_b 21.528(4) _cell_length_c 21.625(4) _cell_angle_alpha 60.63(3) _cell_angle_beta 74.65(3) _cell_angle_gamma 72.93(3) _cell_volume 7197(2) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used CCD _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 25.0 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3250 _exptl_absorpt_coefficient_mu 4.008 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.4877 _exptl_absorpt_correction_T_max 0.6101 _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 42100 _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_av_sigmaI/netI 0.1388 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 25.00 _reflns_number_total 25152 _reflns_number_gt 13168 _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. Two molecules of what appeared to be ethanol were found to be badly disordered. Attempts to model the disorder were unsatisfactory. The contributions to the scattering factors due to these solvent molecules were removed by use of the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated in WinGX (Farrugia, 1999). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0071(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.10(8) _refine_ls_number_reflns 25152 _refine_ls_number_parameters 1521 _refine_ls_number_restraints 1010 _refine_ls_R_factor_all 0.1311 _refine_ls_R_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.1813 _refine_ls_wR_factor_gt 0.1615 _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_restrained_S_all 0.986 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 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 0.031632(11) 0.170274(9) 0.607159(10) 0.03150(6) Uani 1 1 d U . . Zn1 Zn -0.04152(3) 0.05159(2) 0.78214(2) 0.03834(14) Uani 1 1 d U . . Br1 Br -0.40666(3) 0.26471(5) 0.64187(4) 0.1460(4) Uani 1 1 d U . . Br2 Br 0.25700(3) 0.14843(3) 0.86907(3) 0.09031(18) Uani 1 1 d U . . N1 N -0.1481(2) 0.05747(16) 0.83995(18) 0.0581(13) Uani 1 1 d U . . N2 N 0.01004(18) -0.00983(14) 0.87274(16) 0.0437(11) Uani 1 1 d U . . O1 O -0.11165(13) 0.22891(12) 0.56385(12) 0.0430(9) Uani 1 1 d U . . O2 O -0.08456(13) 0.13977(11) 0.69103(12) 0.0382(8) Uani 1 1 d U . . O3 O 0.04222(13) 0.10814(11) 0.73434(12) 0.0354(8) Uani 1 1 d U . . O4 O 0.11618(14) 0.21159(11) 0.65702(13) 0.0445(8) Uani 1 1 d U . . C1 C -0.1262(2) 0.2759(2) 0.4907(2) 0.0520(15) Uani 1 1 d U . . H1A H -0.1576 0.2556 0.4784 0.078 Uiso 1 1 calc R . . H1B H -0.0783 0.2797 0.4582 0.078 Uiso 1 1 calc R . . H1C H -0.1525 0.3243 0.4861 0.078 Uiso 1 1 calc R . . C2 C -0.1737(2) 0.21395(18) 0.61591(19) 0.0451(13) Uani 1 1 d U . . C3 C -0.2469(2) 0.2445(2) 0.6016(2) 0.0588(16) Uani 1 1 d U . . H3A H -0.2574 0.2772 0.5542 0.071 Uiso 1 1 calc R . . C4 C -0.3049(3) 0.2257(3) 0.6593(3) 0.0826(19) Uani 1 1 d U . . C5 C -0.2901(3) 0.1768(2) 0.7285(2) 0.0669(17) Uani 1 1 d U . . H5A H -0.3302 0.1636 0.7670 0.080 Uiso 1 1 calc R . . C6 C -0.2155(2) 0.1475(2) 0.7404(2) 0.0542(14) Uani 1 1 d U . . C7 C -0.1564(2) 0.16513(17) 0.68438(19) 0.0398(12) Uani 1 1 d U . . C8 C -0.2089(2) 0.0959(2) 0.8143(2) 0.0604(15) Uani 1 1 d U . . H8A H -0.2545 0.0900 0.8471 0.072 Uiso 1 1 calc R . . C9 C -0.1528(3) 0.0062(2) 0.9199(2) 0.0647(17) Uani 1 1 d U . . H9A H -0.1362 0.0271 0.9444 0.078 Uiso 1 1 calc R . . H9B H -0.2057 0.0006 0.9404 0.078 Uiso 1 1 calc R . . C10 C -0.1057(3) -0.0638(2) 0.9317(3) 0.0800(19) Uani 1 1 d U . . H10A H -0.1096 -0.0753 0.8938 0.096 Uiso 1 1 calc R . . H10B H -0.1263 -0.1007 0.9781 0.096 Uiso 1 1 calc R . . C11 C -0.0227(2) -0.0718(2) 0.9326(2) 0.0604(16) Uani 1 1 d U . . H11A H -0.0166 -0.0760 0.9787 0.072 Uiso 1 1 calc R . . H11B H 0.0056 -0.1173 0.9297 0.072 Uiso 1 1 calc R . . C12 C 0.0595(2) 0.01097(18) 0.8862(2) 0.0515(14) Uani 1 1 d U . . H12A H 0.0710 -0.0154 0.9339 0.062 Uiso 1 1 calc R . . C13 C 0.0992(2) 0.06861(17) 0.83853(19) 0.0394(11) Uani 1 1 d U . . C14 C 0.1493(2) 0.08120(18) 0.8684(2) 0.0497(14) Uani 1 1 d U . . H14A H 0.1540 0.0527 0.9179 0.060 Uiso 1 1 calc R . . C15 C 0.1907(2) 0.1341(2) 0.8261(2) 0.0607(15) Uani 1 1 d U . . C16 C 0.1804(2) 0.18017(19) 0.7544(2) 0.0479(14) Uani 1 1 d U . . H16A H 0.2071 0.2188 0.7257 0.057 Uiso 1 1 calc R . . C17 C 0.13142(19) 0.16827(16) 0.72696(18) 0.0329(11) Uani 1 1 d U . . C18 C 0.08998(19) 0.11399(16) 0.76761(18) 0.0324(11) Uani 1 1 d U . . C19 C 0.1482(2) 0.27640(17) 0.6138(2) 0.0541(13) Uani 1 1 d U . . H19A H 0.1348 0.3062 0.6394 0.081 Uiso 1 1 calc R . . H19B H 0.1283 0.3043 0.5681 0.081 Uiso 1 1 calc R . . H19C H 0.2032 0.2626 0.6048 0.081 Uiso 1 1 calc R . . Zn2 Zn 0.10143(2) 0.289144(19) 0.43135(2) 0.03625(14) Uani 1 1 d U . . Br1R Br 0.46697(13) 0.03797(14) 0.56109(15) 0.1468(14) Uani 0.33 1 d PU . . Br1S Br 0.45724(10) 0.10818(13) 0.59516(13) 0.1292(11) Uani 0.33 1 d PU . . Br1T Br 0.46873(9) 0.06795(11) 0.56897(11) 0.0976(9) Uani 0.33 1 d PU . . Br2X Br -0.15875(3) 0.559039(19) 0.55070(2) 0.05678(15) Uani 1 1 d U . . N1X N 0.20717(18) 0.30936(16) 0.38485(18) 0.0537(12) Uani 1 1 d U . . N2X N 0.05123(17) 0.39322(15) 0.36489(15) 0.0431(11) Uani 1 1 d U . . O1X O 0.17311(14) 0.08132(12) 0.63357(14) 0.0482(10) Uani 1 1 d U . . O2X O 0.14563(13) 0.20146(11) 0.51934(12) 0.0370(8) Uani 1 1 d U . . O3X O 0.02371(13) 0.29544(10) 0.51379(12) 0.0347(8) Uani 1 1 d U . . O4X O -0.03930(14) 0.28066(11) 0.63892(12) 0.0368(8) Uani 1 1 d U . . C1X C 0.1912(3) 0.0091(2) 0.6936(2) 0.0658(17) Uani 1 1 d U . . H1A1 H 0.2210 -0.0254 0.6747 0.099 Uiso 1 1 calc R . . H1A2 H 0.1444 -0.0073 0.7225 0.099 Uiso 1 1 calc R . . H1A3 H 0.2203 0.0117 0.7235 0.099 Uiso 1 1 calc R . . C2X C 0.2354(2) 0.1102(2) 0.5905(2) 0.0545(15) Uani 1 1 d U . . C3X C 0.3085(3) 0.0763(3) 0.6032(4) 0.127(3) Uani 1 1 d U . . H3AA H 0.3195 0.0321 0.6449 0.152 Uiso 1 1 calc R . . C4X C 0.3667(4) 0.1110(4) 0.5506(4) 0.137(3) Uani 1 1 d U . . C5X C 0.3495(3) 0.1763(3) 0.4953(4) 0.120(3) Uani 1 1 d U . . H5AA H 0.3895 0.2009 0.4653 0.144 Uiso 1 1 calc R . . C6X C 0.2761(3) 0.2103(3) 0.4790(3) 0.0767(19) Uani 1 1 d U . . C7X C 0.2171(2) 0.1749(2) 0.5285(2) 0.0531(15) Uani 1 1 d U . . C8X C 0.2668(3) 0.2737(2) 0.4100(2) 0.0651(17) Uani 1 1 d U . . H8AA H 0.3117 0.2897 0.3808 0.078 Uiso 1 1 calc R . . C9X C 0.2129(3) 0.3706(2) 0.3116(2) 0.0670(17) Uani 1 1 d U . . H9AA H 0.2054 0.4164 0.3149 0.080 Uiso 1 1 calc R . . H9AB H 0.2638 0.3626 0.2852 0.080 Uiso 1 1 calc R . . C10X C 0.1558(2) 0.3769(2) 0.2723(2) 0.0606(16) Uani 1 1 d U . . H10C H 0.1512 0.3275 0.2842 0.073 Uiso 1 1 calc R . . H10D H 0.1735 0.4016 0.2202 0.073 Uiso 1 1 calc R . . C11X C 0.0788(2) 0.41828(19) 0.2887(2) 0.0525(14) Uani 1 1 d U . . H11C H 0.0810 0.4704 0.2670 0.063 Uiso 1 1 calc R . . H11D H 0.0424 0.4140 0.2659 0.063 Uiso 1 1 calc R . . C12X C 0.0047(2) 0.43939(17) 0.38440(18) 0.0362(12) Uani 1 1 d U . . H12B H -0.0098 0.4870 0.3480 0.043 Uiso 1 1 calc R . . C13X C -0.0274(2) 0.42468(17) 0.45748(19) 0.0397(12) Uani 1 1 d U . . C14X C -0.0709(2) 0.48420(16) 0.46994(18) 0.0387(11) Uani 1 1 d U . . H14B H -0.0792 0.5309 0.4304 0.046 Uiso 1 1 calc R . . C15X C -0.1010(2) 0.47620(16) 0.5371(2) 0.0390(12) Uani 1 1 d U . . C16X C -0.09061(19) 0.40884(15) 0.59707(18) 0.0331(11) Uani 1 1 d U . . H16B H -0.1110 0.4040 0.6440 0.040 Uiso 1 1 calc R . . C17X C -0.0508(2) 0.35098(16) 0.58629(18) 0.0337(12) Uani 1 1 d U . . C18X C -0.01721(19) 0.35525(16) 0.51832(18) 0.0314(11) Uani 1 1 d U . . C19X C -0.0613(2) 0.27123(18) 0.71229(18) 0.0442(13) Uani 1 1 d U . . H19D H -0.0328 0.2973 0.7206 0.066 Uiso 1 1 calc R . . H19E H -0.0506 0.2194 0.7456 0.066 Uiso 1 1 calc R . . H19F H -0.1154 0.2906 0.7201 0.066 Uiso 1 1 calc R . . C20 C 0.0003(2) -0.00804(17) 0.68318(18) 0.0401(12) Uani 1 1 d U . . C21 C -0.0045(2) -0.05560(16) 0.65306(19) 0.0415(12) Uani 1 1 d U . . C22 C 0.0330(2) -0.04922(18) 0.5898(2) 0.0478(13) Uani 1 1 d U . . H22A H 0.0666 -0.0160 0.5647 0.072 Uiso 1 1 calc R . . C23 C 0.0245(2) -0.09071(16) 0.55874(19) 0.0439(12) Uani 1 1 d U . . H23B H 0.0517 -0.0856 0.5132 0.066 Uiso 1 1 calc R . . C24 C -0.0245(2) -0.13899(16) 0.59618(18) 0.0376(12) Uani 1 1 d U . . C25 C -0.0611(2) -0.14963(19) 0.6643(2) 0.0558(14) Uani 1 1 d U . . H25C H -0.0923 -0.1848 0.6911 0.067 Uiso 1 1 calc R . . C26 C -0.0509(3) -0.10742(18) 0.6927(2) 0.0581(14) Uani 1 1 d U . . H26B H -0.0756 -0.1138 0.7393 0.087 Uiso 1 1 calc R . . C27 C -0.04110(19) -0.18088(15) 0.56345(19) 0.0354(11) Uani 1 1 d U . . O5 O 0.03375(14) 0.04449(11) 0.64276(12) 0.0406(8) Uani 1 1 d U . . O6 O -0.03307(16) -0.02032(12) 0.74677(13) 0.0541(9) Uani 1 1 d U . . O7 O -0.01864(14) -0.16174(11) 0.49702(12) 0.0384(8) Uani 1 1 d U . . O8 O -0.07388(14) -0.23315(11) 0.60585(12) 0.0427(8) Uani 1 1 d U . . Nd2 Nd 0.595703(11) 0.630283(10) 0.113658(11) 0.03874(7) Uani 1 1 d U . . Zn3 Zn 0.75415(2) 0.66057(2) -0.01895(2) 0.03557(14) Uani 1 1 d U . . Br1Y Br 0.61167(3) 1.03152(2) -0.03148(3) 0.07343(19) Uani 1 1 d U . . Br2Y Br 0.92406(3) 0.32925(3) 0.28906(3) 0.0689(2) Uani 1 1 d U . . N1Y N 0.77621(16) 0.75863(14) -0.10318(15) 0.0380(10) Uani 1 1 d U . . N2Y N 0.86546(16) 0.61740(13) -0.01282(15) 0.0367(10) Uani 1 1 d U . . O1Y O 0.57645(14) 0.75909(12) 0.11666(14) 0.0529(10) Uani 1 1 d U . . O2Y O 0.67173(13) 0.71804(11) 0.02726(12) 0.0383(8) Uani 1 1 d U . . O3Y O 0.72704(13) 0.58058(11) 0.08138(12) 0.0388(8) Uani 1 1 d U . . O4Y O 0.66402(13) 0.49118(12) 0.20201(13) 0.0469(9) Uani 1 1 d U . . C1Y C 0.5289(3) 0.7786(2) 0.1705(2) 0.0672(16) Uani 1 1 d U . . H1B1 H 0.5547 0.8043 0.1821 0.101 Uiso 1 1 calc R . . H1B2 H 0.5175 0.7346 0.2137 0.101 Uiso 1 1 calc R . . H1B3 H 0.4819 0.8104 0.1527 0.101 Uiso 1 1 calc R . . C2Y C 0.6090(2) 0.81360(19) 0.0566(2) 0.0447(13) Uani 1 1 d U . . C3Y C 0.5948(2) 0.88419(17) 0.0457(2) 0.0424(12) Uani 1 1 d U . . H3BA H 0.5609 0.8990 0.0795 0.051 Uiso 1 1 calc R . . C4Y C 0.6308(2) 0.93256(19) -0.0150(2) 0.0516(14) Uani 1 1 d U . . C5Y C 0.6809(2) 0.91310(19) -0.0643(2) 0.0473(14) Uani 1 1 d U . . H5BA H 0.7043 0.9482 -0.1064 0.057 Uiso 1 1 calc R . . C6Y C 0.6972(2) 0.83925(18) -0.0513(2) 0.0389(13) Uani 1 1 d U . . C7Y C 0.6615(2) 0.78796(19) 0.0111(2) 0.0457(13) Uani 1 1 d U . . C8Y C 0.7520(2) 0.82054(17) -0.10243(19) 0.0398(12) Uani 1 1 d U . . H8BA H 0.7737 0.8594 -0.1414 0.048 Uiso 1 1 calc R . . C9Y C 0.8326(2) 0.75481(18) -0.1642(2) 0.0452(13) Uani 1 1 d U . . H9BA H 0.8626 0.7930 -0.1831 0.054 Uiso 1 1 calc R . . H9BB H 0.8064 0.7642 -0.2029 0.054 Uiso 1 1 calc R . . C10Y C 0.8870(2) 0.67838(19) -0.1414(2) 0.0590(14) Uani 1 1 d U . . H10E H 0.8592 0.6427 -0.1355 0.071 Uiso 1 1 calc R . . H10F H 0.9294 0.6815 -0.1809 0.071 Uiso 1 1 calc R . . C11Y C 0.9182(2) 0.65078(19) -0.0754(2) 0.0470(14) Uani 1 1 d U . . H11E H 0.9652 0.6146 -0.0753 0.056 Uiso 1 1 calc R . . H11F H 0.9308 0.6913 -0.0736 0.056 Uiso 1 1 calc R . . C12Y C 0.8930(2) 0.55955(15) 0.04047(18) 0.0357(11) Uani 1 1 d U . . H12C H 0.9463 0.5447 0.0345 0.043 Uiso 1 1 calc R . . C13Y C 0.8524(2) 0.51414(16) 0.10874(18) 0.0336(11) Uani 1 1 d U . . C14Y C 0.8979(2) 0.45461(18) 0.1571(2) 0.0470(14) Uani 1 1 d U . . H14C H 0.9512 0.4457 0.1455 0.056 Uiso 1 1 calc R . . C15Y C 0.8628(2) 0.41019(19) 0.2212(2) 0.0477(14) Uani 1 1 d U . . C16Y C 0.7856(2) 0.41732(18) 0.2394(2) 0.0441(13) Uani 1 1 d U . . H16C H 0.7637 0.3831 0.2835 0.053 Uiso 1 1 calc R . . C17Y C 0.7418(2) 0.47462(17) 0.19255(19) 0.0378(12) Uani 1 1 d U . . C18Y C 0.7740(2) 0.52568(17) 0.12446(19) 0.0373(12) Uani 1 1 d U . . C19Y C 0.6276(2) 0.4373(2) 0.2668(3) 0.0728(18) Uani 1 1 d U . . H19G H 0.6433 0.3901 0.2658 0.109 Uiso 1 1 calc R . . H19H H 0.5727 0.4526 0.2688 0.109 Uiso 1 1 calc R . . H19I H 0.6423 0.4331 0.3091 0.109 Uiso 1 1 calc R . . Zn4 Zn 0.43962(3) 0.59644(2) 0.25037(3) 0.05706(16) Uani 1 1 d U . . Br1Q Br 0.70847(5) 0.61868(5) 0.43538(4) 0.0666(3) Uani 0.50 1 d PU . . Br1W Br 0.76957(6) 0.47282(5) 0.45583(5) 0.0755(4) Uani 0.50 1 d PU . . Br2Q Br 0.23556(7) 0.89164(7) -0.04469(9) 0.1243(7) Uani 0.50 1 d PU . . Br2W Br 0.26021(6) 0.92758(6) -0.05974(7) 0.0905(5) Uani 0.50 1 d PU . . N1Z N 0.4394(2) 0.5437(2) 0.3569(2) 0.1008(17) Uani 1 1 d U . . N2Z N 0.33065(19) 0.65126(18) 0.25794(19) 0.0705(13) Uani 1 1 d U . . O1Z O 0.68399(14) 0.63157(13) 0.19263(13) 0.0517(9) Uani 1 1 d U . . O2Z O 0.54948(14) 0.59985(13) 0.23898(13) 0.0511(9) Uani 1 1 d U . . O3Z O 0.46132(14) 0.67385(13) 0.14602(14) 0.0527(10) Uani 1 1 d U . . O4Z O 0.51213(14) 0.74488(13) 0.01331(14) 0.0512(10) Uani 1 1 d U . . C1Z C 0.7549(2) 0.65597(19) 0.1670(2) 0.0478(13) Uani 1 1 d U . . H1C1 H 0.7560 0.6861 0.1888 0.072 Uiso 1 1 calc R . . H1C2 H 0.7604 0.6845 0.1147 0.072 Uiso 1 1 calc R . . H1C3 H 0.7964 0.6138 0.1800 0.072 Uiso 1 1 calc R . . C2Z C 0.6613(3) 0.6058(3) 0.2648(3) 0.101(2) Uani 1 1 d U . . C3Z C 0.6895(4) 0.6311(3) 0.3052(4) 0.037(2) Uani 0.50 1 d PU . . H3CA H 0.7230 0.6677 0.2793 0.045 Uiso 0.50 1 calc PR . . C4Z C 0.6544(4) 0.6168(4) 0.3746(4) 0.044(2) Uani 0.50 1 d PU . . C5Z C 0.5870(4) 0.5959(3) 0.3990(4) 0.036(2) Uani 0.50 1 d PU . . H5CA H 0.5538 0.6052 0.4382 0.043 Uiso 0.50 1 d PR . . C3Z' C 0.7212(5) 0.5516(4) 0.3192(5) 0.059(3) Uani 0.50 1 d PU . . H3CB H 0.7731 0.5415 0.2968 0.071 Uiso 0.50 1 d PR . . C4Z' C 0.7012(5) 0.5058(5) 0.3906(5) 0.076(3) Uani 0.50 1 d PU . . C5Z' C 0.6299(5) 0.4927(4) 0.4151(5) 0.060(3) Uani 0.50 1 d PU . . H5CB H 0.6156 0.4510 0.4596 0.072 Uiso 0.50 1 d PR . . C6Z C 0.5482(4) 0.5911(3) 0.3559(4) 0.036(2) Uani 0.50 1 d PU . . C6Z' C 0.5769(5) 0.5199(4) 0.3670(5) 0.061(2) Uani 0.50 1 d PU . . C7Z C 0.5863(3) 0.5909(3) 0.2877(3) 0.099(2) Uani 1 1 d U . . C8Z C 0.4856(4) 0.5543(4) 0.3889(4) 0.148(3) Uani 1 1 d U . . H8CA H 0.4773 0.5297 0.4398 0.177 Uiso 1 1 d R . . C9Z C 0.37547(13) 0.5049(3) 0.40638(18) 0.125(2) Uani 1 1 d DU . . H9CA H 0.3632 0.5104 0.4511 0.150 Uiso 1 1 calc R . . H9CB H 0.3903 0.4524 0.4191 0.150 Uiso 1 1 calc R . . C10Z C 0.30699(15) 0.53952(12) 0.3662(2) 0.169(3) Uani 1 1 d DU . . H10G H 0.2639 0.5178 0.3999 0.203 Uiso 1 1 calc R . . H10H H 0.3181 0.5248 0.3273 0.203 Uiso 1 1 calc R . . C11Z C 0.2810(3) 0.62245(12) 0.3327(3) 0.115(2) Uani 1 1 d DU . . H11G H 0.2889 0.6422 0.3627 0.138 Uiso 1 1 calc R . . H11H H 0.2269 0.6363 0.3276 0.138 Uiso 1 1 calc R . . C12Z C 0.3009(3) 0.7052(2) 0.2033(3) 0.0742(16) Uani 1 1 d U . . H12D H 0.2483 0.7219 0.2131 0.089 Uiso 1 1 calc R . . C13Z C 0.3342(2) 0.7440(2) 0.1305(2) 0.0574(15) Uani 1 1 d U . . C14Z C 0.2883(3) 0.7978(2) 0.0833(3) 0.0761(18) Uani 1 1 d U . . H14D H 0.2364 0.8089 0.1004 0.091 Uiso 1 1 calc R . . C15Z C 0.3127(3) 0.8358(3) 0.0140(3) 0.087(2) Uani 1 1 d U . . C16Z C 0.3890(3) 0.8217(2) -0.0120(2) 0.0665(17) Uani 1 1 d U . . H16D H 0.4077 0.8505 -0.0605 0.080 Uiso 1 1 calc R . . C17Z C 0.4357(2) 0.76711(18) 0.0322(2) 0.0515(13) Uani 1 1 d U . . C18Z C 0.4116(2) 0.72510(19) 0.1065(2) 0.0540(13) Uani 1 1 d U . . C19Z C 0.5386(3) 0.7789(2) -0.0634(2) 0.0674(17) Uani 1 1 d U . . H19J H 0.5109 0.7679 -0.0884 0.101 Uiso 1 1 calc R . . H19K H 0.5926 0.7599 -0.0724 0.101 Uiso 1 1 calc R . . H19L H 0.5300 0.8316 -0.0811 0.101 Uiso 1 1 calc R . . C20' C 0.46538(19) 0.51497(19) 0.1732(2) 0.0442(13) Uani 1 1 d U . . C21' C 0.4363(2) 0.47895(19) 0.1444(2) 0.0470(13) Uani 1 1 d U . . C22' C 0.36029(19) 0.47435(19) 0.1607(2) 0.0454(13) Uani 1 1 d U . . H22D H 0.3268 0.4921 0.1925 0.054 Uiso 1 1 calc R . . C23' C 0.3348(2) 0.44365(18) 0.12987(19) 0.0456(12) Uani 1 1 d U . . H23D H 0.2830 0.4406 0.1410 0.055 Uiso 1 1 calc R . . C24' C 0.38139(19) 0.41720(18) 0.08357(19) 0.0400(12) Uani 1 1 d U . . C25' C 0.4571(2) 0.4211(2) 0.0678(2) 0.0543(15) Uani 1 1 d U . . H25B H 0.4899 0.4030 0.0359 0.065 Uiso 1 1 calc R . . C26' C 0.4858(2) 0.45115(19) 0.0981(2) 0.0493(13) Uani 1 1 d U . . H26D H 0.5378 0.4529 0.0878 0.059 Uiso 1 1 calc R . . C27' C 0.3509(2) 0.38874(18) 0.0482(2) 0.0432(13) Uani 1 1 d U . . O5' O 0.42731(14) 0.52064(13) 0.22882(13) 0.0540(9) Uani 1 1 d U . . O6' O 0.52684(13) 0.53826(12) 0.14219(14) 0.0501(9) Uani 1 1 d U . . O7' O 0.28614(13) 0.37388(11) 0.07074(13) 0.0433(8) Uani 1 1 d U . . O8' O 0.39317(14) 0.38075(12) -0.00468(14) 0.0492(9) Uani 1 1 d U . . Nd3 Nd 0.958235(11) 0.325742(9) 0.883870(10) 0.03459(7) Uani 1 1 d U . . O1W O 0.86716(16) 0.27489(14) 0.99366(15) 0.0663(11) Uani 1 1 d U . . H1WB H 0.8531 0.2411 0.9940 0.080 Uiso 1 1 calc R . . H1WA H 0.8451 0.3064 1.0068 0.080 Uiso 1 1 d R . . N3 N 0.93156(17) 0.45033(14) 0.91662(18) 0.0551(11) Uani 1 1 d U . . O9 O 0.9638(2) 0.38921(17) 0.95370(19) 0.1167(14) Uani 1 1 d U . . O10 O 0.9050(2) 0.45533(15) 0.86978(17) 0.0959(14) Uani 1 1 d U . . O11 O 0.92073(19) 0.50106(14) 0.93352(18) 0.0853(12) Uani 1 1 d U . . N4 N 1.07419(16) 0.37042(15) 0.75262(16) 0.0422(11) Uani 1 1 d U . . O12 O 1.05202(14) 0.31091(12) 0.78041(14) 0.0503(9) Uani 1 1 d U . . O13 O 1.04339(14) 0.41185(12) 0.78023(14) 0.0484(9) Uani 1 1 d U . . O14 O 1.12388(16) 0.38418(15) 0.70117(15) 0.0670(11) Uani 1 1 d U . . N5 N 0.83494(17) 0.40827(16) 0.79178(17) 0.0505(12) Uani 1 1 d U . . O15 O 0.81729(17) 0.38113(16) 0.85874(18) 0.0759(13) Uani 1 1 d U . . O16 O 0.90141(14) 0.40275(11) 0.76623(13) 0.0421(9) Uani 1 1 d U . . O17 O 0.78643(19) 0.43958(18) 0.7543(2) 0.0939(15) Uani 1 1 d U . . N6 N 0.94044(18) 0.18893(15) 0.89048(16) 0.0472(11) Uani 1 1 d U . . O18 O 0.89560(14) 0.24891(12) 0.86031(13) 0.0507(9) Uani 1 1 d U . . O19 O 0.99493(15) 0.19096(12) 0.91151(14) 0.0509(10) Uani 1 1 d U . . O20 O 0.92845(17) 0.13359(12) 0.89610(16) 0.0701(11) Uani 1 1 d U . . N7 N 1.08947(18) 0.25839(16) 0.96669(16) 0.0487(12) Uani 1 1 d U . . O21 O 1.09331(17) 0.30041(19) 0.90233(17) 0.0862(14) Uani 1 1 d U . . O22 O 1.02484(16) 0.24421(13) 0.99793(15) 0.0609(10) Uani 1 1 d U . . O23 O 1.14343(17) 0.23380(15) 0.99839(15) 0.0697(11) Uani 1 1 d U . . 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 0.04562(10) 0.02695(7) 0.02454(9) -0.00922(6) -0.00512(8) -0.01486(7) Zn1 0.0572(2) 0.03453(16) 0.0269(2) -0.01165(13) -0.00218(18) -0.02128(16) Br1 0.0483(3) 0.2585(8) 0.0981(4) -0.0775(4) -0.0174(3) 0.0170(4) Br2 0.1234(3) 0.0804(2) 0.0885(3) -0.02030(19) -0.0647(2) -0.0373(2) N1 0.073(2) 0.0586(15) 0.0416(17) -0.0195(12) 0.0075(15) -0.0308(14) N2 0.0594(18) 0.0296(12) 0.0389(15) -0.0129(10) -0.0087(14) -0.0074(12) O1 0.0433(13) 0.0548(11) 0.0354(12) -0.0221(8) -0.0050(10) -0.0129(10) O2 0.0462(13) 0.0385(10) 0.0305(12) -0.0120(8) 0.0007(10) -0.0210(9) O3 0.0429(12) 0.0371(9) 0.0291(11) -0.0123(7) -0.0086(9) -0.0134(9) O4 0.0603(13) 0.0402(10) 0.0404(12) -0.0141(8) -0.0108(10) -0.0241(9) C1 0.051(2) 0.0523(19) 0.044(2) -0.0101(14) -0.0191(16) -0.0074(16) C2 0.047(2) 0.0568(16) 0.0412(17) -0.0309(12) -0.0001(15) -0.0126(15) C3 0.049(2) 0.074(2) 0.045(2) -0.0263(15) -0.0139(17) 0.0047(18) C4 0.064(3) 0.098(3) 0.083(3) -0.0419(18) -0.018(2) -0.003(2) C5 0.057(2) 0.089(2) 0.050(2) -0.0288(16) -0.0049(19) -0.0138(19) C6 0.058(2) 0.0652(17) 0.0502(19) -0.0312(13) -0.0065(17) -0.0183(16) C7 0.0410(18) 0.0417(15) 0.0404(18) -0.0163(12) -0.0109(14) -0.0123(14) C8 0.053(2) 0.0672(18) 0.065(2) -0.0283(15) 0.0038(18) -0.0297(16) C9 0.065(2) 0.076(2) 0.046(2) -0.0184(16) 0.0009(19) -0.0287(18) C10 0.090(3) 0.075(2) 0.075(3) -0.0350(17) 0.006(2) -0.028(2) C11 0.077(2) 0.0506(18) 0.045(2) -0.0082(15) -0.0092(19) -0.0238(17) C12 0.062(2) 0.0421(16) 0.0533(19) -0.0251(13) -0.0177(17) 0.0004(16) C13 0.0500(18) 0.0384(14) 0.0420(16) -0.0218(11) -0.0184(14) -0.0080(13) C14 0.064(2) 0.0421(16) 0.0423(19) -0.0166(13) -0.0211(16) -0.0020(16) C15 0.062(2) 0.0530(18) 0.069(2) -0.0167(15) -0.0254(18) -0.0192(16) C16 0.056(2) 0.0423(16) 0.0445(19) -0.0130(13) -0.0136(16) -0.0142(15) C17 0.0388(17) 0.0349(13) 0.0309(16) -0.0135(11) -0.0103(13) -0.0131(13) C18 0.0437(18) 0.0301(13) 0.0297(15) -0.0142(10) -0.0099(13) -0.0100(13) C19 0.079(2) 0.0467(15) 0.0520(19) -0.0162(12) -0.0188(16) -0.0360(14) Zn2 0.0538(2) 0.03191(16) 0.02592(19) -0.01042(13) -0.00125(18) -0.02103(16) Br1R 0.0850(13) 0.1599(18) 0.1448(19) -0.0399(14) -0.0136(13) -0.0084(13) Br1S 0.0672(9) 0.1683(16) 0.1141(14) -0.0166(12) -0.0378(9) -0.0339(10) Br1T 0.0390(8) 0.1193(13) 0.1008(13) -0.0227(10) -0.0229(8) -0.0063(8) Br2X 0.0803(3) 0.03698(15) 0.0628(2) -0.02734(13) -0.02938(19) 0.00134(18) N1X 0.0521(17) 0.0565(15) 0.0468(18) -0.0139(12) -0.0017(14) -0.0245(13) N2X 0.0586(17) 0.0429(13) 0.0256(14) -0.0054(10) -0.0123(13) -0.0195(12) O1X 0.0447(14) 0.0417(11) 0.0454(14) -0.0087(10) -0.0070(11) -0.0103(10) O2X 0.0410(12) 0.0401(10) 0.0264(11) -0.0115(8) -0.0040(10) -0.0100(10) O3X 0.0467(13) 0.0283(9) 0.0311(11) -0.0164(7) -0.0001(10) -0.0095(9) O4X 0.0493(13) 0.0354(10) 0.0243(11) -0.0137(7) -0.0031(10) -0.0075(10) C1X 0.077(3) 0.0464(19) 0.051(2) -0.0135(15) 0.002(2) -0.0062(19) C2X 0.045(2) 0.0598(19) 0.044(2) -0.0155(15) -0.0009(17) -0.0097(17) C3X 0.095(3) 0.133(3) 0.118(4) -0.025(2) -0.023(3) -0.027(3) C4X 0.092(3) 0.150(4) 0.126(4) -0.024(3) -0.026(3) -0.023(3) C5X 0.078(3) 0.134(3) 0.109(3) -0.016(2) -0.013(3) -0.036(3) C6X 0.052(2) 0.096(2) 0.068(3) -0.0166(19) -0.0136(19) -0.0272(19) C7X 0.054(2) 0.0582(18) 0.044(2) -0.0168(14) -0.0096(17) -0.0158(16) C8X 0.057(2) 0.078(2) 0.047(2) -0.0177(16) 0.0030(19) -0.0238(19) C9X 0.068(2) 0.074(2) 0.052(2) -0.0166(16) 0.0009(19) -0.0341(18) C10X 0.072(2) 0.0609(19) 0.049(2) -0.0191(15) -0.0017(19) -0.0297(17) C11X 0.066(2) 0.0462(17) 0.044(2) -0.0116(13) -0.0085(17) -0.0247(16) C12X 0.0531(19) 0.0316(14) 0.0234(16) -0.0063(11) -0.0073(14) -0.0169(13) C13X 0.0498(19) 0.0336(14) 0.0395(17) -0.0149(11) -0.0105(15) -0.0121(14) C14X 0.0558(19) 0.0326(13) 0.0375(16) -0.0168(11) -0.0142(14) -0.0136(13) C15X 0.0428(18) 0.0290(14) 0.0464(18) -0.0147(11) -0.0108(15) -0.0086(13) C16X 0.0395(18) 0.0299(13) 0.0328(16) -0.0178(10) -0.0023(14) -0.0066(13) C17X 0.0463(18) 0.0249(13) 0.0257(16) -0.0051(11) -0.0099(14) -0.0083(13) C18X 0.0371(17) 0.0345(13) 0.0255(15) -0.0121(10) -0.0060(13) -0.0119(13) C19X 0.051(2) 0.0491(15) 0.0400(17) -0.0268(12) -0.0008(16) -0.0120(15) C20 0.056(2) 0.0401(14) 0.0315(16) -0.0213(11) -0.0066(15) -0.0093(14) C21 0.059(2) 0.0346(13) 0.0396(17) -0.0223(11) 0.0010(15) -0.0187(14) C22 0.062(2) 0.0499(16) 0.0356(18) -0.0202(12) 0.0000(16) -0.0210(15) C23 0.063(2) 0.0457(14) 0.0359(17) -0.0257(11) 0.0109(16) -0.0304(14) C24 0.052(2) 0.0269(13) 0.0312(17) -0.0140(11) 0.0038(15) -0.0109(14) C25 0.080(2) 0.0497(16) 0.046(2) -0.0208(13) 0.0070(18) -0.0385(15) C26 0.091(2) 0.0608(16) 0.0415(18) -0.0340(12) 0.0075(18) -0.0364(16) C27 0.0407(18) 0.0261(13) 0.0440(17) -0.0163(11) -0.0054(14) -0.0124(13) O5 0.0661(14) 0.0351(9) 0.0255(11) -0.0109(7) -0.0067(10) -0.0215(10) O6 0.0883(17) 0.0502(10) 0.0389(12) -0.0239(8) -0.0024(12) -0.0331(11) O7 0.0598(13) 0.0366(9) 0.0251(11) -0.0136(7) 0.0000(10) -0.0240(9) O8 0.0654(14) 0.0362(9) 0.0340(12) -0.0169(7) 0.0047(11) -0.0288(9) Nd2 0.03237(9) 0.05561(9) 0.03650(10) -0.02300(7) 0.00064(8) -0.02062(8) Zn3 0.0321(2) 0.04520(17) 0.0325(2) -0.01618(14) -0.00085(16) -0.01741(16) Br1Y 0.0564(3) 0.05733(19) 0.1093(3) -0.04635(18) 0.0056(2) -0.01399(19) Br2Y 0.0635(3) 0.0662(3) 0.0472(3) -0.0081(2) -0.0122(2) 0.0004(2) N1Y 0.0393(14) 0.0457(13) 0.0300(14) -0.0108(10) -0.0040(12) -0.0218(11) N2Y 0.0433(15) 0.0353(11) 0.0366(14) -0.0180(9) 0.0027(12) -0.0187(11) O1Y 0.0439(14) 0.0626(11) 0.0592(14) -0.0341(9) 0.0106(12) -0.0240(10) O2Y 0.0379(12) 0.0433(10) 0.0375(12) -0.0197(8) 0.0001(10) -0.0152(9) O3Y 0.0369(12) 0.0521(10) 0.0296(11) -0.0171(8) 0.0043(10) -0.0222(9) O4Y 0.0432(12) 0.0571(12) 0.0330(13) -0.0055(9) -0.0008(11) -0.0310(10) C1Y 0.075(3) 0.0739(19) 0.056(2) -0.0392(14) 0.019(2) -0.0262(19) C2Y 0.0295(17) 0.0617(17) 0.0493(19) -0.0265(13) -0.0016(15) -0.0184(14) C3Y 0.0422(19) 0.0485(15) 0.0476(17) -0.0300(11) -0.0040(15) -0.0108(14) C4Y 0.043(2) 0.0463(17) 0.060(2) -0.0186(14) -0.0059(17) -0.0123(15) C5Y 0.0344(18) 0.0499(17) 0.051(2) -0.0133(14) -0.0080(16) -0.0142(15) C6Y 0.0308(17) 0.0423(15) 0.0382(18) -0.0149(12) -0.0018(15) -0.0081(14) C7Y 0.0368(18) 0.0641(17) 0.0409(18) -0.0242(13) -0.0077(15) -0.0130(15) C8Y 0.0433(18) 0.0387(14) 0.0426(18) -0.0164(11) -0.0027(15) -0.0217(13) C9Y 0.046(2) 0.0491(16) 0.0362(18) -0.0164(13) 0.0007(16) -0.0144(15) C10Y 0.065(2) 0.0664(17) 0.061(2) -0.0409(13) 0.0001(18) -0.0202(17) C11Y 0.0448(19) 0.0487(16) 0.044(2) -0.0154(13) 0.0020(16) -0.0219(15) C12Y 0.0388(17) 0.0355(13) 0.0464(16) -0.0271(10) -0.0052(14) -0.0110(12) C13Y 0.0358(18) 0.0369(14) 0.0275(16) -0.0175(11) -0.0017(14) -0.0031(13) C14Y 0.041(2) 0.0512(17) 0.0463(19) -0.0246(13) 0.0002(16) -0.0055(15) C15Y 0.052(2) 0.0466(17) 0.0362(19) -0.0137(13) -0.0107(16) -0.0028(16) C16Y 0.0455(19) 0.0397(16) 0.0375(19) -0.0076(13) -0.0050(16) -0.0137(15) C17Y 0.0393(17) 0.0413(14) 0.0359(17) -0.0155(11) -0.0006(14) -0.0194(13) C18Y 0.0386(18) 0.0420(15) 0.0333(17) -0.0147(11) -0.0103(14) -0.0099(14) C19Y 0.067(2) 0.077(2) 0.066(3) -0.0114(17) -0.0158(19) -0.0334(18) Zn4 0.0431(2) 0.1007(2) 0.0536(2) -0.04826(16) 0.01214(19) -0.04204(18) Br1Q 0.0657(4) 0.1270(5) 0.0312(4) -0.0324(3) 0.0055(3) -0.0689(3) Br1W 0.0699(6) 0.0956(6) 0.0610(5) -0.0289(4) -0.0160(4) -0.0216(5) Br2Q 0.0596(7) 0.1110(8) 0.1515(12) -0.0376(8) -0.0236(7) 0.0222(7) Br2W 0.0632(6) 0.0681(6) 0.1131(8) -0.0281(5) -0.0217(6) 0.0097(5) N1Z 0.076(2) 0.170(3) 0.061(2) -0.0343(17) -0.0033(17) -0.0690(18) N2Z 0.0514(18) 0.1031(17) 0.0779(19) -0.0553(13) 0.0256(16) -0.0482(14) O1Z 0.0418(12) 0.0856(13) 0.0376(13) -0.0273(9) 0.0021(10) -0.0333(10) O2Z 0.0447(13) 0.0819(12) 0.0413(12) -0.0305(9) -0.0003(10) -0.0321(10) O3Z 0.0382(13) 0.0697(12) 0.0565(14) -0.0317(10) -0.0021(11) -0.0172(11) O4Z 0.0390(13) 0.0640(12) 0.0527(14) -0.0303(9) -0.0041(11) -0.0076(11) C1Z 0.0421(18) 0.0626(17) 0.0475(19) -0.0259(13) 0.0001(15) -0.0259(14) C2Z 0.070(2) 0.158(3) 0.081(3) -0.038(2) -0.014(2) -0.058(2) C3Z 0.047(3) 0.043(3) 0.028(3) -0.0149(19) -0.015(2) -0.011(2) C4Z 0.046(3) 0.055(3) 0.035(3) -0.014(2) -0.015(2) -0.017(2) C5Z 0.028(3) 0.040(3) 0.035(3) -0.014(2) 0.006(2) -0.016(2) C3Z' 0.059(4) 0.059(3) 0.058(3) -0.027(2) 0.000(3) -0.015(3) C4Z' 0.077(4) 0.094(3) 0.075(4) -0.035(2) -0.024(3) -0.032(3) C5Z' 0.056(3) 0.063(3) 0.051(3) -0.012(2) -0.015(3) -0.017(3) C6Z 0.031(3) 0.051(3) 0.034(3) -0.0200(19) -0.003(2) -0.019(2) C6Z' 0.056(3) 0.069(3) 0.072(3) -0.032(2) -0.018(3) -0.023(3) C7Z 0.078(3) 0.150(3) 0.075(3) -0.038(2) -0.003(2) -0.061(2) C8Z 0.122(3) 0.193(4) 0.121(4) -0.045(2) -0.028(3) -0.059(3) C9Z 0.092(3) 0.169(3) 0.105(3) -0.036(2) -0.019(3) -0.056(3) C10Z 0.131(4) 0.214(4) 0.150(4) -0.051(3) -0.031(3) -0.064(3) C11Z 0.090(3) 0.111(3) 0.139(3) -0.064(2) 0.041(3) -0.048(2) C12Z 0.058(2) 0.098(2) 0.090(2) -0.0568(16) -0.0017(19) -0.0279(18) C13Z 0.048(2) 0.0630(17) 0.070(2) -0.0386(14) -0.0043(18) -0.0109(16) C14Z 0.052(2) 0.090(2) 0.087(2) -0.0495(17) -0.012(2) 0.003(2) C15Z 0.075(3) 0.089(2) 0.080(3) -0.0391(19) -0.020(2) 0.018(2) C16Z 0.066(3) 0.0629(19) 0.071(2) -0.0378(15) -0.006(2) -0.0014(19) C17Z 0.051(2) 0.0518(16) 0.0636(19) -0.0350(12) -0.0153(16) -0.0034(15) C18Z 0.057(2) 0.0665(16) 0.0585(19) -0.0395(12) -0.0063(16) -0.0204(16) C19Z 0.067(2) 0.073(2) 0.062(2) -0.0277(16) -0.0149(19) -0.0129(19) C20' 0.0348(16) 0.0607(17) 0.0417(18) -0.0168(13) -0.0093(14) -0.0237(14) C21' 0.0478(19) 0.0560(16) 0.0449(18) -0.0202(13) -0.0118(15) -0.0203(15) C22' 0.0299(17) 0.0663(17) 0.0463(19) -0.0253(13) 0.0010(15) -0.0238(14) C23' 0.0400(18) 0.0753(17) 0.0404(17) -0.0353(12) -0.0011(14) -0.0242(14) C24' 0.0380(17) 0.0560(15) 0.0349(17) -0.0186(12) -0.0067(14) -0.0234(13) C25' 0.046(2) 0.0577(18) 0.059(2) -0.0270(14) -0.0009(17) -0.0151(16) C26' 0.0362(18) 0.0624(17) 0.055(2) -0.0242(13) -0.0083(15) -0.0195(15) C27' 0.0469(19) 0.0473(16) 0.0363(18) -0.0147(12) -0.0089(15) -0.0152(15) O5' 0.0548(14) 0.0798(12) 0.0435(13) -0.0317(9) 0.0019(11) -0.0357(11) O6' 0.0379(12) 0.0679(12) 0.0544(14) -0.0291(9) -0.0016(11) -0.0253(10) O7' 0.0410(12) 0.0538(11) 0.0434(12) -0.0197(8) -0.0031(10) -0.0271(9) O8' 0.0425(13) 0.0636(12) 0.0513(13) -0.0284(9) -0.0057(11) -0.0199(10) Nd3 0.04003(10) 0.03429(8) 0.03168(9) -0.01384(6) -0.00480(8) -0.01237(7) O1W 0.0713(17) 0.0721(13) 0.0702(15) -0.0423(10) 0.0000(13) -0.0243(12) N3 0.0600(16) 0.0363(12) 0.0830(18) -0.0217(11) -0.0364(13) -0.0147(12) O9 0.159(3) 0.1010(17) 0.1271(19) -0.0718(12) -0.0798(17) 0.0143(18) O10 0.158(3) 0.0675(14) 0.0679(17) -0.0395(11) -0.0227(18) -0.0075(17) O11 0.090(2) 0.0712(13) 0.1219(18) -0.0628(11) -0.0240(16) -0.0093(14) N4 0.0402(15) 0.0508(14) 0.0341(15) -0.0140(11) -0.0034(12) -0.0179(12) O12 0.0524(14) 0.0502(11) 0.0553(14) -0.0282(9) -0.0013(12) -0.0171(10) O13 0.0512(14) 0.0362(11) 0.0518(14) -0.0137(9) -0.0062(12) -0.0124(10) O14 0.0533(15) 0.0959(16) 0.0519(15) -0.0283(11) -0.0006(13) -0.0298(13) N5 0.0400(16) 0.0503(15) 0.0448(17) -0.0098(12) -0.0113(14) -0.0027(14) O15 0.0516(17) 0.0703(16) 0.078(2) -0.0212(13) -0.0004(15) -0.0036(14) O16 0.0481(13) 0.0384(10) 0.0391(12) -0.0156(8) -0.0095(11) -0.0078(10) O17 0.0676(18) 0.106(2) 0.097(2) -0.0350(15) -0.0278(16) -0.0074(16) N6 0.0544(17) 0.0445(13) 0.0412(16) -0.0186(11) 0.0006(14) -0.0155(13) O18 0.0571(14) 0.0570(12) 0.0434(13) -0.0185(9) -0.0101(11) -0.0235(11) O19 0.0574(15) 0.0441(11) 0.0470(14) -0.0141(9) -0.0129(12) -0.0107(11) O20 0.0834(18) 0.0436(11) 0.0890(17) -0.0325(10) 0.0034(15) -0.0294(12) N7 0.0445(17) 0.0565(15) 0.0396(16) -0.0200(11) -0.0111(13) -0.0006(14) O21 0.0589(17) 0.120(2) 0.0500(18) -0.0075(15) -0.0199(14) -0.0215(16) O22 0.0755(16) 0.0555(13) 0.0508(15) -0.0114(10) -0.0156(13) -0.0284(12) O23 0.0682(16) 0.0796(15) 0.0692(15) -0.0371(11) -0.0316(13) 0.0011(13) _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 2.416(2) . ? Nd1 O7 2.427(3) 2_556 ? Nd1 O3 2.433(2) . ? Nd1 O3X 2.439(2) . ? Nd1 O2 2.459(2) . ? Nd1 O2X 2.464(2) . ? Nd1 O4 2.673(3) . ? Nd1 O4X 2.674(3) . ? Nd1 O1X 2.789(3) . ? Nd1 O1 2.806(3) . ? Nd1 Zn2 3.5363(16) . ? Nd1 Zn1 3.5433(16) . ? Zn1 O6 1.990(3) . ? Zn1 O3 2.011(2) . ? Zn1 N2 2.058(3) . ? Zn1 N1 2.064(3) . ? Zn1 O2 2.100(2) . ? Br1 C4 1.902(5) . ? Br2 C15 1.902(6) . ? N1 C8 1.274(5) . ? N1 C9 1.523(5) . ? N2 C12 1.288(6) . ? N2 C11 1.483(5) . ? O1 C2 1.376(4) . ? O1 C1 1.448(4) . ? O2 C7 1.315(4) . ? O3 C18 1.354(5) . ? O4 C17 1.388(4) . ? O4 C19 1.448(4) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.382(6) . ? C2 C7 1.389(5) . ? C3 C4 1.396(6) . ? C3 H3A 0.9500 . ? C4 C5 1.388(6) . ? C5 C6 1.391(6) . ? C5 H5A 0.9500 . ? C6 C7 1.387(5) . ? C6 C8 1.445(5) . ? C8 H8A 0.9500 . ? C9 C10 1.442(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.519(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.427(5) . ? C12 H12A 0.9500 . ? C13 C18 1.381(5) . ? C13 C14 1.421(7) . ? C14 C15 1.364(6) . ? C14 H14A 0.9500 . ? C15 C16 1.400(6) . ? C16 C17 1.357(7) . ? C16 H16A 0.9500 . ? C17 C18 1.381(5) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? Zn2 O8 1.976(3) 2_556 ? Zn2 O3X 2.016(2) . ? Zn2 N1X 2.038(3) . ? Zn2 O2X 2.065(2) . ? Zn2 N2X 2.072(3) . ? Br1R Br1T 0.755(5) . ? Br1R Br1S 1.929(5) . ? Br1R C4X 2.049(7) . ? Br1S Br1T 1.193(4) . ? Br1S C4X 2.137(9) . ? Br1T C4X 1.918(7) . ? Br2X C15X 1.911(4) . ? N1X C8X 1.244(5) . ? N1X C9X 1.484(5) . ? N2X C12X 1.278(5) . ? N2X C11X 1.454(5) . ? O1X C2X 1.379(5) . ? O1X C1X 1.470(4) . ? O2X C7X 1.320(5) . ? O3X C18X 1.327(4) . ? O4X C17X 1.372(3) . ? O4X C19X 1.455(5) . ? C1X H1A1 0.9800 . ? C1X H1A2 0.9800 . ? C1X H1A3 0.9800 . ? C2X C3X 1.379(7) . ? C2X C7X 1.410(5) . ? C3X C4X 1.425(9) . ? C3X H3AA 0.9500 . ? C4X C5X 1.341(8) . ? C5X C6X 1.403(7) . ? C5X H5AA 0.9500 . ? C6X C7X 1.420(6) . ? C6X C8X 1.456(6) . ? C8X H8AA 0.9500 . ? C9X C10X 1.473(8) . ? C9X H9AA 0.9900 . ? C9X H9AB 0.9900 . ? C10X C11X 1.513(6) . ? C10X H10C 0.9900 . ? C10X H10D 0.9900 . ? C11X H11C 0.9900 . ? C11X H11D 0.9900 . ? C12X C13X 1.442(5) . ? C12X H12B 0.9500 . ? C13X C14X 1.410(5) . ? C13X C18X 1.428(4) . ? C14X C15X 1.355(5) . ? C14X H14B 0.9500 . ? C15X C16X 1.395(4) . ? C16X C17X 1.345(5) . ? C16X H16B 0.9500 . ? C17X C18X 1.406(5) . ? C19X H19D 0.9800 . ? C19X H19E 0.9800 . ? C19X H19F 0.9800 . ? C20 O5 1.262(4) . ? C20 O6 1.280(4) . ? C20 C21 1.490(6) . ? C21 C22 1.322(5) . ? C21 C26 1.405(5) . ? C22 C23 1.417(7) . ? C22 H22A 0.9500 . ? C23 C24 1.386(5) . ? C23 H23B 0.9500 . ? C24 C25 1.386(5) . ? C24 C27 1.522(6) . ? C25 C26 1.396(7) . ? C25 H25C 0.9500 . ? C26 H26B 0.9500 . ? C27 O8 1.257(4) . ? C27 O7 1.269(4) . ? O7 Nd1 2.427(3) 2_556 ? O8 Zn2 1.976(3) 2_556 ? Nd2 O2Y 2.409(2) . ? Nd2 O6' 2.420(3) . ? Nd2 O2Z 2.423(3) . ? Nd2 O8' 2.432(3) 2_665 ? Nd2 O3Y 2.444(2) . ? Nd2 O3Z 2.458(2) . ? Nd2 O1Z 2.689(3) . ? Nd2 O1Y 2.720(3) . ? Nd2 O4Z 2.744(3) . ? Nd2 O4Y 2.773(2) . ? Nd2 Zn3 3.5028(14) . ? Nd2 Zn4 3.5208(15) . ? Zn3 O7' 1.992(3) 2_665 ? Zn3 N2Y 2.031(3) . ? Zn3 O2Y 2.047(3) . ? Zn3 O3Y 2.049(2) . ? Zn3 N1Y 2.071(3) . ? Br1Y C4Y 1.916(4) . ? Br2Y C15Y 1.928(4) . ? N1Y C8Y 1.282(5) . ? N1Y C9Y 1.477(5) . ? N2Y C12Y 1.294(4) . ? N2Y C11Y 1.442(4) . ? O1Y C2Y 1.394(4) . ? O1Y C1Y 1.427(5) . ? O2Y C7Y 1.332(5) . ? O3Y C18Y 1.335(4) . ? O4Y C17Y 1.381(4) . ? O4Y C19Y 1.462(5) . ? C1Y H1B1 0.9800 . ? C1Y H1B2 0.9800 . ? C1Y H1B3 0.9800 . ? C2Y C3Y 1.371(5) . ? C2Y C7Y 1.393(6) . ? C3Y C4Y 1.367(5) . ? C3Y H3BA 0.9500 . ? C4Y C5Y 1.367(6) . ? C5Y C6Y 1.422(5) . ? C5Y H5BA 0.9500 . ? C6Y C7Y 1.408(5) . ? C6Y C8Y 1.426(5) . ? C8Y H8BA 0.9500 . ? C9Y C10Y 1.574(5) . ? C9Y H9BA 0.9900 . ? C9Y H9BB 0.9900 . ? C10Y C11Y 1.462(6) . ? C10Y H10E 0.9900 . ? C10Y H10F 0.9900 . ? C11Y H11E 0.9900 . ? C11Y H11F 0.9900 . ? C12Y C13Y 1.463(4) . ? C12Y H12C 0.9500 . ? C13Y C18Y 1.395(5) . ? C13Y C14Y 1.407(5) . ? C14Y C15Y 1.362(5) . ? C14Y H14C 0.9500 . ? C15Y C16Y 1.379(5) . ? C16Y C17Y 1.358(5) . ? C16Y H16C 0.9500 . ? C17Y C18Y 1.439(4) . ? C19Y H19G 0.9800 . ? C19Y H19H 0.9800 . ? C19Y H19I 0.9800 . ? Zn4 O5' 1.989(3) . ? Zn4 N1Z 2.007(4) . ? Zn4 O2Z 2.028(3) . ? Zn4 N2Z 2.048(3) . ? Zn4 O3Z 2.063(2) . ? Br1Q C4Z 1.881(10) . ? Br1W C4Z' 1.891(11) . ? Br2Q Br2W 0.895(2) . ? Br2Q C15Z 1.899(6) . ? Br2W C15Z 2.004(5) . ? N1Z C8Z 1.367(11) . ? N1Z C9Z 1.521(6) . ? N2Z C12Z 1.295(5) . ? N2Z C11Z 1.557(6) . ? O1Z C2Z 1.364(6) . ? O1Z C1Z 1.444(5) . ? O2Z C7Z 1.316(7) . ? O3Z C18Z 1.308(4) . ? O4Z C17Z 1.390(5) . ? O4Z C19Z 1.456(5) . ? C1Z H1C1 0.9800 . ? C1Z H1C2 0.9800 . ? C1Z H1C3 0.9800 . ? C2Z C7Z 1.436(8) . ? C2Z C3Z 1.491(12) . ? C2Z C3Z' 1.610(10) . ? C3Z C4Z 1.386(10) . ? C3Z C3Z' 1.539(11) . ? C3Z H3CA 1.0000 . ? C4Z C5Z 1.353(10) . ? C5Z C6Z 1.381(13) . ? C5Z C5Z' 2.011(11) . ? C5Z H5CA 0.9800 . ? C3Z' C4Z' 1.384(11) . ? C3Z' H3CB 0.9799 . ? C4Z' C5Z' 1.360(13) . ? C5Z' C6Z' 1.421(13) . ? C5Z' H5CB 0.9799 . ? C6Z C6Z' 1.385(11) . ? C6Z C8Z 1.436(10) . ? C6Z C7Z 1.460(10) . ? C6Z' C7Z 1.655(9) . ? C6Z' C8Z 1.696(10) . ? C8Z H8CA 0.9500 . ? C9Z C10Z 1.535(4) . ? C9Z H9CA 0.9900 . ? C9Z H9CB 0.9900 . ? C10Z C11Z 1.535(3) . ? C10Z H10G 0.9900 . ? C10Z H10H 0.9900 . ? C11Z H11G 0.9900 . ? C11Z H11H 0.9900 . ? C12Z C13Z 1.438(6) . ? C12Z H12D 0.9500 . ? C13Z C14Z 1.358(6) . ? C13Z C18Z 1.415(6) . ? C14Z C15Z 1.333(6) . ? C14Z H14D 0.9500 . ? C15Z C16Z 1.394(7) . ? C16Z C17Z 1.342(5) . ? C16Z H16D 0.9500 . ? C17Z C18Z 1.425(5) . ? C19Z H19J 0.9800 . ? C19Z H19K 0.9800 . ? C19Z H19L 0.9800 . ? C20' O5' 1.268(5) . ? C20' O6' 1.277(4) . ? C20' C21' 1.480(7) . ? C21' C22' 1.396(5) . ? C21' C26' 1.410(6) . ? C22' C23' 1.377(7) . ? C22' H22D 0.9500 . ? C23' C24' 1.376(6) . ? C23' H23D 0.9500 . ? C24' C25' 1.387(5) . ? C24' C27' 1.479(7) . ? C25' C26' 1.395(7) . ? C25' H25B 0.9500 . ? C26' H26D 0.9500 . ? C27' O7' 1.256(5) . ? C27' O8' 1.264(5) . ? O7' Zn3 1.992(3) 2_665 ? O8' Nd2 2.432(3) 2_665 ? Nd3 O1W 2.481(3) . ? Nd3 O9 2.520(5) . ? Nd3 O21 2.527(3) . ? Nd3 O12 2.547(3) . ? Nd3 O10 2.562(3) . ? Nd3 O19 2.568(3) . ? Nd3 O16 2.572(3) . ? Nd3 O18 2.581(3) . ? Nd3 O13 2.603(3) . ? Nd3 O22 2.612(3) . ? Nd3 O15 2.642(3) . ? Nd3 N3 2.972(4) . ? O1W H1WB 0.8400 . ? O1W H1WA 0.8200 . ? N3 O10 1.189(6) . ? N3 O9 1.223(4) . ? N3 O11 1.261(5) . ? N4 O14 1.218(4) . ? N4 O13 1.234(4) . ? N4 O12 1.265(4) . ? N5 O17 1.197(5) . ? N5 O16 1.219(4) . ? N5 O15 1.256(5) . ? N6 O20 1.219(5) . ? N6 O19 1.243(5) . ? N6 O18 1.275(3) . ? N7 O23 1.213(5) . ? N7 O21 1.229(4) . ? N7 O22 1.265(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Nd1 O7 72.18(8) . 2_556 ? O5 Nd1 O3 75.35(9) . . ? O7 Nd1 O3 147.49(8) 2_556 . ? O5 Nd1 O3X 149.20(9) . . ? O7 Nd1 O3X 77.02(9) 2_556 . ? O3 Nd1 O3X 135.45(9) . . ? O5 Nd1 O2 73.06(9) . . ? O7 Nd1 O2 104.80(9) 2_556 . ? O3 Nd1 O2 63.34(9) . . ? O3X Nd1 O2 116.35(8) . . ? O5 Nd1 O2X 106.55(9) . . ? O7 Nd1 O2X 73.01(9) 2_556 . ? O3 Nd1 O2X 118.81(9) . . ? O3X Nd1 O2X 62.81(8) . . ? O2 Nd1 O2X 177.74(10) . . ? O5 Nd1 O4 123.12(8) . . ? O7 Nd1 O4 143.63(8) 2_556 . ? O3 Nd1 O4 60.28(8) . . ? O3X Nd1 O4 82.48(8) . . ? O2 Nd1 O4 111.19(9) . . ? O2X Nd1 O4 70.94(9) . . ? O5 Nd1 O4X 142.92(7) . . ? O7 Nd1 O4X 124.72(8) 2_556 . ? O3 Nd1 O4X 81.79(8) . . ? O3X Nd1 O4X 59.63(7) . . ? O2 Nd1 O4X 70.66(8) . . ? O2X Nd1 O4X 110.00(8) . . ? O4 Nd1 O4X 65.45(8) . . ? O5 Nd1 O1X 66.71(9) . . ? O7 Nd1 O1X 99.71(9) 2_556 . ? O3 Nd1 O1X 68.29(8) . . ? O3X Nd1 O1X 119.17(8) . . ? O2 Nd1 O1X 122.82(7) . . ? O2X Nd1 O1X 58.56(7) . . ? O4 Nd1 O1X 64.96(9) . . ? O4X Nd1 O1X 129.94(10) . . ? O5 Nd1 O1 97.90(9) . . ? O7 Nd1 O1 64.42(8) 2_556 . ? O3 Nd1 O1 119.47(8) . . ? O3X Nd1 O1 68.60(8) . . ? O2 Nd1 O1 57.45(7) . . ? O2X Nd1 O1 120.60(7) . . ? O4 Nd1 O1 133.52(8) . . ? O4X Nd1 O1 68.59(9) . . ? O1X Nd1 O1 161.44(9) . . ? O5 Nd1 Zn2 122.37(6) . . ? O7 Nd1 Zn2 58.37(6) 2_556 . ? O3 Nd1 Zn2 147.87(6) . . ? O3X Nd1 Zn2 33.48(6) . . ? O2 Nd1 Zn2 143.55(6) . . ? O2X Nd1 Zn2 34.79(5) . . ? O4 Nd1 Zn2 88.44(5) . . ? O4X Nd1 Zn2 92.12(5) . . ? O1X Nd1 Zn2 93.06(6) . . ? O1 Nd1 Zn2 86.59(6) . . ? O5 Nd1 Zn1 57.42(6) . . ? O7 Nd1 Zn1 120.83(6) 2_556 . ? O3 Nd1 Zn1 33.19(6) . . ? O3X Nd1 Zn1 146.20(6) . . ? O2 Nd1 Zn1 35.48(5) . . ? O2X Nd1 Zn1 146.16(5) . . ? O4 Nd1 Zn1 92.54(5) . . ? O4X Nd1 Zn1 87.82(5) . . ? O1X Nd1 Zn1 87.82(6) . . ? O1 Nd1 Zn1 92.37(6) . . ? Zn2 Nd1 Zn1 178.901(14) . . ? O6 Zn1 O3 112.56(11) . . ? O6 Zn1 N2 102.76(12) . . ? O3 Zn1 N2 89.86(12) . . ? O6 Zn1 N1 105.45(15) . . ? O3 Zn1 N1 140.11(13) . . ? N2 Zn1 N1 93.31(13) . . ? O6 Zn1 O2 93.29(11) . . ? O3 Zn1 O2 77.29(10) . . ? N2 Zn1 O2 162.44(13) . . ? N1 Zn1 O2 89.16(11) . . ? O6 Zn1 Nd1 88.95(7) . . ? O3 Zn1 Nd1 41.46(8) . . ? N2 Zn1 Nd1 129.33(9) . . ? N1 Zn1 Nd1 131.13(9) . . ? O2 Zn1 Nd1 42.82(7) . . ? C8 N1 C9 118.7(3) . . ? C8 N1 Zn1 126.2(3) . . ? C9 N1 Zn1 115.0(3) . . ? C12 N2 C11 117.1(3) . . ? C12 N2 Zn1 122.9(2) . . ? C11 N2 Zn1 118.5(3) . . ? C2 O1 C1 116.7(3) . . ? C2 O1 Nd1 118.1(2) . . ? C1 O1 Nd1 125.2(2) . . ? C7 O2 Zn1 125.40(19) . . ? C7 O2 Nd1 132.77(19) . . ? Zn1 O2 Nd1 101.70(10) . . ? C18 O3 Zn1 126.37(18) . . ? C18 O3 Nd1 128.10(18) . . ? Zn1 O3 Nd1 105.36(12) . . ? C17 O4 C19 118.4(3) . . ? C17 O4 Nd1 118.6(2) . . ? C19 O4 Nd1 122.9(2) . . ? 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(3) . . ? O1 C2 C7 114.2(3) . . ? C3 C2 C7 122.6(3) . . ? C2 C3 C4 117.6(4) . . ? C2 C3 H3A 121.2 . . ? C4 C3 H3A 121.2 . . ? C5 C4 C3 121.5(4) . . ? C5 C4 Br1 119.3(4) . . ? C3 C4 Br1 119.1(4) . . ? C4 C5 C6 118.9(4) . . ? C4 C5 H5A 120.6 . . ? C6 C5 H5A 120.6 . . ? C7 C6 C5 121.2(4) . . ? C7 C6 C8 126.2(4) . . ? C5 C6 C8 112.6(4) . . ? O2 C7 C6 125.0(3) . . ? O2 C7 C2 116.9(3) . . ? C6 C7 C2 118.2(3) . . ? N1 C8 C6 126.5(4) . . ? N1 C8 H8A 116.8 . . ? C6 C8 H8A 116.8 . . ? C10 C9 N1 110.3(4) . . ? C10 C9 H9A 109.6 . . ? N1 C9 H9A 109.6 . . ? C10 C9 H9B 109.6 . . ? N1 C9 H9B 109.6 . . ? H9A C9 H9B 108.1 . . ? C9 C10 C11 116.6(5) . . ? C9 C10 H10A 108.2 . . ? C11 C10 H10A 108.2 . . ? C9 C10 H10B 108.2 . . ? C11 C10 H10B 108.2 . . ? H10A C10 H10B 107.3 . . ? N2 C11 C10 112.7(3) . . ? N2 C11 H11A 109.0 . . ? C10 C11 H11A 109.0 . . ? N2 C11 H11B 109.0 . . ? C10 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? N2 C12 C13 128.1(4) . . ? N2 C12 H12A 115.9 . . ? C13 C12 H12A 115.9 . . ? C18 C13 C14 118.5(3) . . ? C18 C13 C12 125.1(4) . . ? C14 C13 C12 116.3(3) . . ? C15 C14 C13 120.0(4) . . ? C15 C14 H14A 120.0 . . ? C13 C14 H14A 120.0 . . ? C14 C15 C16 120.7(5) . . ? C14 C15 Br2 118.1(3) . . ? C16 C15 Br2 121.0(3) . . ? C17 C16 C15 118.5(4) . . ? C17 C16 H16A 120.8 . . ? C15 C16 H16A 120.8 . . ? C16 C17 C18 122.4(3) . . ? C16 C17 O4 122.9(3) . . ? C18 C17 O4 114.6(4) . . ? O3 C18 C17 116.9(3) . . ? O3 C18 C13 123.4(3) . . ? C17 C18 C13 119.7(4) . . ? O4 C19 H19A 109.5 . . ? O4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O8 Zn2 O3X 110.41(11) 2_556 . ? O8 Zn2 N1X 109.89(14) 2_556 . ? O3X Zn2 N1X 138.83(15) . . ? O8 Zn2 O2X 97.15(10) 2_556 . ? O3X Zn2 O2X 77.49(9) . . ? N1X Zn2 O2X 89.58(11) . . ? O8 Zn2 N2X 99.87(13) 2_556 . ? O3X Zn2 N2X 88.75(10) . . ? N1X Zn2 N2X 92.42(12) . . ? O2X Zn2 N2X 161.04(13) . . ? O8 Zn2 Nd1 89.39(6) 2_556 . ? O3X Zn2 Nd1 41.84(6) . . ? N1X Zn2 Nd1 131.46(10) . . ? O2X Zn2 Nd1 42.90(7) . . ? N2X Zn2 Nd1 128.77(9) . . ? Br1T Br1R Br1S 10.3(2) . . ? Br1T Br1R C4X 69.4(4) . . ? Br1S Br1R C4X 64.9(3) . . ? Br1T Br1S Br1R 6.47(12) . . ? Br1T Br1S C4X 63.1(3) . . ? Br1R Br1S C4X 60.3(3) . . ? Br1R Br1T Br1S 163.3(3) . . ? Br1R Br1T C4X 89.0(4) . . ? Br1S Br1T C4X 83.3(3) . . ? C8X N1X C9X 117.5(3) . . ? C8X N1X Zn2 126.7(3) . . ? C9X N1X Zn2 115.7(3) . . ? C12X N2X C11X 117.2(3) . . ? C12X N2X Zn2 126.7(2) . . ? C11X N2X Zn2 115.7(2) . . ? C2X O1X C1X 114.0(3) . . ? C2X O1X Nd1 117.52(19) . . ? C1X O1X Nd1 128.0(2) . . ? C7X O2X Zn2 128.2(2) . . ? C7X O2X Nd1 129.0(2) . . ? Zn2 O2X Nd1 102.32(10) . . ? C18X O3X Zn2 127.23(18) . . ? C18X O3X Nd1 127.80(18) . . ? Zn2 O3X Nd1 104.68(9) . . ? C17X O4X C19X 115.8(3) . . ? C17X O4X Nd1 121.3(2) . . ? C19X O4X Nd1 122.58(16) . . ? O1X C1X H1A1 109.5 . . ? O1X C1X H1A2 109.5 . . ? H1A1 C1X H1A2 109.5 . . ? O1X C1X H1A3 109.5 . . ? H1A1 C1X H1A3 109.5 . . ? H1A2 C1X H1A3 109.5 . . ? O1X C2X C3X 123.7(4) . . ? O1X C2X C7X 112.8(3) . . ? C3X C2X C7X 123.2(4) . . ? C2X C3X C4X 116.5(5) . . ? C2X C3X H3AA 121.7 . . ? C4X C3X H3AA 121.7 . . ? C5X C4X C3X 120.4(6) . . ? C5X C4X Br1T 121.4(5) . . ? C3X C4X Br1T 117.6(5) . . ? C5X C4X Br1R 128.1(5) . . ? C3X C4X Br1R 109.8(4) . . ? Br1T C4X Br1R 21.62(15) . . ? C5X C4X Br1S 110.4(6) . . ? C3X C4X Br1S 113.6(6) . . ? Br1T C4X Br1S 33.69(18) . . ? Br1R C4X Br1S 54.8(2) . . ? C4X C5X C6X 123.9(6) . . ? C4X C5X H5AA 118.0 . . ? C6X C5X H5AA 118.0 . . ? C5X C6X C7X 116.5(4) . . ? C5X C6X C8X 118.2(4) . . ? C7X C6X C8X 125.0(4) . . ? O2X C7X C2X 118.9(3) . . ? O2X C7X C6X 122.3(3) . . ? C2X C7X C6X 118.8(4) . . ? N1X C8X C6X 127.8(4) . . ? N1X C8X H8AA 116.1 . . ? C6X C8X H8AA 116.1 . . ? C10X C9X N1X 110.6(4) . . ? C10X C9X H9AA 109.5 . . ? N1X C9X H9AA 109.5 . . ? C10X C9X H9AB 109.5 . . ? N1X C9X H9AB 109.5 . . ? H9AA C9X H9AB 108.1 . . ? C9X C10X C11X 113.9(4) . . ? C9X C10X H10C 108.8 . . ? C11X C10X H10C 108.8 . . ? C9X C10X H10D 108.8 . . ? C11X C10X H10D 108.8 . . ? H10C C10X H10D 107.7 . . ? N2X C11X C10X 113.9(3) . . ? N2X C11X H11C 108.8 . . ? C10X C11X H11C 108.8 . . ? N2X C11X H11D 108.8 . . ? C10X C11X H11D 108.8 . . ? H11C C11X H11D 107.7 . . ? N2X C12X C13X 124.9(3) . . ? N2X C12X H12B 117.5 . . ? C13X C12X H12B 117.5 . . ? C14X C13X C18X 117.5(3) . . ? C14X C13X C12X 117.2(3) . . ? C18X C13X C12X 125.4(3) . . ? C15X C14X C13X 121.4(3) . . ? C15X C14X H14B 119.3 . . ? C13X C14X H14B 119.3 . . ? C14X C15X C16X 121.6(3) . . ? C14X C15X Br2X 119.5(2) . . ? C16X C15X Br2X 118.8(3) . . ? C17X C16X C15X 117.9(3) . . ? C17X C16X H16B 121.0 . . ? C15X C16X H16B 121.0 . . ? C16X C17X O4X 125.1(3) . . ? C16X C17X C18X 123.6(3) . . ? O4X C17X C18X 111.3(3) . . ? O3X C18X C17X 118.9(2) . . ? O3X C18X C13X 123.2(3) . . ? C17X C18X C13X 117.9(3) . . ? O4X C19X H19D 109.5 . . ? O4X C19X H19E 109.5 . . ? H19D C19X H19E 109.5 . . ? O4X C19X H19F 109.5 . . ? H19D C19X H19F 109.5 . . ? H19E C19X H19F 109.5 . . ? O5 C20 O6 123.9(4) . . ? O5 C20 C21 117.7(3) . . ? O6 C20 C21 118.3(3) . . ? C22 C21 C26 119.8(4) . . ? C22 C21 C20 121.4(4) . . ? C26 C21 C20 118.8(3) . . ? C21 C22 C23 121.5(4) . . ? C21 C22 H22A 119.2 . . ? C23 C22 H22A 119.2 . . ? C24 C23 C22 118.6(3) . . ? C24 C23 H23B 120.7 . . ? C22 C23 H23B 120.7 . . ? C25 C24 C23 120.8(4) . . ? C25 C24 C27 117.9(3) . . ? C23 C24 C27 121.3(3) . . ? C24 C25 C26 118.4(4) . . ? C24 C25 H25C 120.8 . . ? C26 C25 H25C 120.8 . . ? C25 C26 C21 120.6(4) . . ? C25 C26 H26B 119.7 . . ? C21 C26 H26B 119.7 . . ? O8 C27 O7 126.1(4) . . ? O8 C27 C24 116.3(3) . . ? O7 C27 C24 117.6(3) . . ? C20 O5 Nd1 144.7(2) . . ? C20 O6 Zn1 118.9(2) . . ? C27 O7 Nd1 144.9(3) . 2_556 ? C27 O8 Zn2 119.7(3) . 2_556 ? O2Y Nd2 O6' 149.54(10) . . ? O2Y Nd2 O2Z 129.70(10) . . ? O6' Nd2 O2Z 80.75(10) . . ? O2Y Nd2 O8' 77.08(10) . 2_665 ? O6' Nd2 O8' 72.46(10) . 2_665 ? O2Z Nd2 O8' 153.19(10) . 2_665 ? O2Y Nd2 O3Y 64.17(8) . . ? O6' Nd2 O3Y 104.93(9) . . ? O2Z Nd2 O3Y 118.18(9) . . ? O8' Nd2 O3Y 71.17(9) 2_665 . ? O2Y Nd2 O3Z 118.60(8) . . ? O6' Nd2 O3Z 71.45(9) . . ? O2Z Nd2 O3Z 62.34(9) . . ? O8' Nd2 O3Z 106.71(10) 2_665 . ? O3Y Nd2 O3Z 176.33(10) . . ? O2Y Nd2 O1Z 76.29(9) . . ? O6' Nd2 O1Z 128.81(8) . . ? O2Z Nd2 O1Z 61.26(9) . . ? O8' Nd2 O1Z 139.46(8) 2_665 . ? O3Y Nd2 O1Z 69.90(9) . . ? O3Z Nd2 O1Z 112.73(10) . . ? O2Y Nd2 O1Y 59.91(8) . . ? O6' Nd2 O1Y 141.25(8) . . ? O2Z Nd2 O1Y 77.50(9) . . ? O8' Nd2 O1Y 123.75(8) 2_665 . ? O3Y Nd2 O1Y 113.56(9) . . ? O3Z Nd2 O1Y 70.10(10) . . ? O1Z Nd2 O1Y 64.72(9) . . ? O2Y Nd2 O4Z 69.37(8) . . ? O6' Nd2 O4Z 97.66(9) . . ? O2Z Nd2 O4Z 117.93(8) . . ? O8' Nd2 O4Z 65.94(9) 2_665 . ? O3Y Nd2 O4Z 121.86(8) . . ? O3Z Nd2 O4Z 58.80(8) . . ? O1Z Nd2 O4Z 129.26(9) . . ? O1Y Nd2 O4Z 66.00(10) . . ? O2Y Nd2 O4Y 120.02(8) . . ? O6' Nd2 O4Y 66.83(9) . . ? O2Z Nd2 O4Y 68.79(9) . . ? O8' Nd2 O4Y 100.70(9) 2_665 . ? O3Y Nd2 O4Y 59.01(7) . . ? O3Z Nd2 O4Y 119.13(8) . . ? O1Z Nd2 O4Y 68.02(9) . . ? O1Y Nd2 O4Y 130.90(9) . . ? O4Z Nd2 O4Y 162.70(10) . . ? O2Y Nd2 Zn3 34.65(6) . . ? O6' Nd2 Zn3 121.47(7) . . ? O2Z Nd2 Zn3 144.76(7) . . ? O8' Nd2 Zn3 57.12(7) 2_665 . ? O3Y Nd2 Zn3 34.88(5) . . ? O3Z Nd2 Zn3 146.49(6) . . ? O1Z Nd2 Zn3 84.05(5) . . ? O1Y Nd2 Zn3 93.94(6) . . ? O4Z Nd2 Zn3 87.94(6) . . ? O4Y Nd2 Zn3 93.77(6) . . ? O2Y Nd2 Zn4 146.01(6) . . ? O6' Nd2 Zn4 58.55(7) . . ? O2Z Nd2 Zn4 33.95(7) . . ? O8' Nd2 Zn4 123.76(7) 2_665 . ? O3Y Nd2 Zn4 143.69(5) . . ? O3Z Nd2 Zn4 34.99(6) . . ? O1Z Nd2 Zn4 94.81(5) . . ? O1Y Nd2 Zn4 86.49(6) . . ? O4Z Nd2 Zn4 93.58(6) . . ? O4Y Nd2 Zn4 84.85(6) . . ? Zn3 Nd2 Zn4 178.468(12) . . ? O7' Zn3 N2Y 111.27(12) 2_665 . ? O7' Zn3 O2Y 112.97(11) 2_665 . ? N2Y Zn3 O2Y 135.02(13) . . ? O7' Zn3 O3Y 95.66(11) 2_665 . ? N2Y Zn3 O3Y 90.13(10) . . ? O2Y Zn3 O3Y 78.02(9) . . ? O7' Zn3 N1Y 99.10(12) 2_665 . ? N2Y Zn3 N1Y 92.50(11) . . ? O2Y Zn3 N1Y 88.26(10) . . ? O3Y Zn3 N1Y 162.91(13) . . ? O7' Zn3 Nd2 90.56(7) 2_665 . ? N2Y Zn3 Nd2 131.07(8) . . ? O2Y Zn3 Nd2 41.99(6) . . ? O3Y Zn3 Nd2 43.02(7) . . ? N1Y Zn3 Nd2 127.86(8) . . ? C8Y N1Y C9Y 117.9(3) . . ? C8Y N1Y Zn3 125.0(2) . . ? C9Y N1Y Zn3 116.5(2) . . ? C12Y N2Y C11Y 117.0(3) . . ? C12Y N2Y Zn3 125.6(2) . . ? C11Y N2Y Zn3 117.2(2) . . ? C2Y O1Y C1Y 116.8(3) . . ? C2Y O1Y Nd2 117.1(2) . . ? C1Y O1Y Nd2 125.7(2) . . ? C7Y O2Y Zn3 127.9(2) . . ? C7Y O2Y Nd2 128.7(2) . . ? Zn3 O2Y Nd2 103.36(10) . . ? C18Y O3Y Zn3 127.8(2) . . ? C18Y O3Y Nd2 128.1(2) . . ? Zn3 O3Y Nd2 102.10(9) . . ? C17Y O4Y C19Y 114.8(3) . . ? C17Y O4Y Nd2 117.44(17) . . ? C19Y O4Y Nd2 126.7(2) . . ? O1Y C1Y H1B1 109.5 . . ? O1Y C1Y H1B2 109.5 . . ? H1B1 C1Y H1B2 109.5 . . ? O1Y C1Y H1B3 109.5 . . ? H1B1 C1Y H1B3 109.5 . . ? H1B2 C1Y H1B3 109.5 . . ? C3Y C2Y C7Y 123.3(3) . . ? C3Y C2Y O1Y 123.6(4) . . ? C7Y C2Y O1Y 113.0(3) . . ? C4Y C3Y C2Y 118.1(4) . . ? C4Y C3Y H3BA 121.0 . . ? C2Y C3Y H3BA 121.0 . . ? C3Y C4Y C5Y 122.7(4) . . ? C3Y C4Y Br1Y 118.9(3) . . ? C5Y C4Y Br1Y 118.4(3) . . ? C4Y C5Y C6Y 118.7(3) . . ? C4Y C5Y H5BA 120.6 . . ? C6Y C5Y H5BA 120.6 . . ? C7Y C6Y C5Y 119.9(4) . . ? C7Y C6Y C8Y 123.0(3) . . ? C5Y C6Y C8Y 117.0(3) . . ? O2Y C7Y C2Y 118.4(3) . . ? O2Y C7Y C6Y 124.4(4) . . ? C2Y C7Y C6Y 117.1(4) . . ? N1Y C8Y C6Y 129.1(3) . . ? N1Y C8Y H8BA 115.4 . . ? C6Y C8Y H8BA 115.4 . . ? N1Y C9Y C10Y 111.6(3) . . ? N1Y C9Y H9BA 109.3 . . ? C10Y C9Y H9BA 109.3 . . ? N1Y C9Y H9BB 109.3 . . ? C10Y C9Y H9BB 109.3 . . ? H9BA C9Y H9BB 108.0 . . ? C11Y C10Y C9Y 115.3(4) . . ? C11Y C10Y H10E 108.5 . . ? C9Y C10Y H10E 108.5 . . ? C11Y C10Y H10F 108.5 . . ? C9Y C10Y H10F 108.5 . . ? H10E C10Y H10F 107.5 . . ? N2Y C11Y C10Y 111.4(4) . . ? N2Y C11Y H11E 109.4 . . ? C10Y C11Y H11E 109.4 . . ? N2Y C11Y H11F 109.4 . . ? C10Y C11Y H11F 109.4 . . ? H11E C11Y H11F 108.0 . . ? N2Y C12Y C13Y 128.3(3) . . ? N2Y C12Y H12C 115.9 . . ? C13Y C12Y H12C 115.9 . . ? C18Y C13Y C14Y 121.3(3) . . ? C18Y C13Y C12Y 123.2(3) . . ? C14Y C13Y C12Y 115.4(3) . . ? C15Y C14Y C13Y 117.7(4) . . ? C15Y C14Y H14C 121.1 . . ? C13Y C14Y H14C 121.1 . . ? C14Y C15Y C16Y 123.9(3) . . ? C14Y C15Y Br2Y 118.5(3) . . ? C16Y C15Y Br2Y 117.5(2) . . ? C17Y C16Y C15Y 118.1(3) . . ? C17Y C16Y H16C 120.9 . . ? C15Y C16Y H16C 120.9 . . ? C16Y C17Y O4Y 126.3(3) . . ? C16Y C17Y C18Y 121.8(3) . . ? O4Y C17Y C18Y 111.9(3) . . ? O3Y C18Y C13Y 124.9(3) . . ? O3Y C18Y C17Y 118.1(3) . . ? C13Y C18Y C17Y 117.1(3) . . ? O4Y C19Y H19G 109.5 . . ? O4Y C19Y H19H 109.5 . . ? H19G C19Y H19H 109.5 . . ? O4Y C19Y H19I 109.5 . . ? H19G C19Y H19I 109.5 . . ? H19H C19Y H19I 109.5 . . ? O5' Zn4 N1Z 102.52(18) . . ? O5' Zn4 O2Z 112.31(12) . . ? N1Z Zn4 O2Z 88.15(15) . . ? O5' Zn4 N2Z 101.17(15) . . ? N1Z Zn4 N2Z 93.90(16) . . ? O2Z Zn4 N2Z 145.17(15) . . ? O5' Zn4 O3Z 97.80(12) . . ? N1Z Zn4 O3Z 157.99(19) . . ? O2Z Zn4 O3Z 76.27(11) . . ? N2Z Zn4 O3Z 90.36(12) . . ? O5' Zn4 Nd2 89.34(8) . . ? N1Z Zn4 Nd2 128.18(12) . . ? O2Z Zn4 Nd2 41.86(8) . . ? N2Z Zn4 Nd2 133.42(9) . . ? O3Z Zn4 Nd2 43.09(7) . . ? Br2W Br2Q C15Z 83.4(2) . . ? Br2Q Br2W C15Z 70.2(2) . . ? C8Z N1Z C9Z 116.2(5) . . ? C8Z N1Z Zn4 121.7(4) . . ? C9Z N1Z Zn4 120.5(3) . . ? C12Z N2Z C11Z 119.5(4) . . ? C12Z N2Z Zn4 123.2(3) . . ? C11Z N2Z Zn4 117.2(2) . . ? C2Z O1Z C1Z 115.3(4) . . ? C2Z O1Z Nd2 117.9(3) . . ? C1Z O1Z Nd2 126.8(2) . . ? C7Z O2Z Zn4 127.9(3) . . ? C7Z O2Z Nd2 127.8(3) . . ? Zn4 O2Z Nd2 104.19(13) . . ? C18Z O3Z Zn4 126.6(2) . . ? C18Z O3Z Nd2 130.7(2) . . ? Zn4 O3Z Nd2 101.92(10) . . ? C17Z O4Z C19Z 114.4(3) . . ? C17Z O4Z Nd2 120.2(2) . . ? C19Z O4Z Nd2 124.6(2) . . ? O1Z C1Z H1C1 109.5 . . ? O1Z C1Z H1C2 109.5 . . ? H1C1 C1Z H1C2 109.5 . . ? O1Z C1Z H1C3 109.5 . . ? H1C1 C1Z H1C3 109.5 . . ? H1C2 C1Z H1C3 109.5 . . ? O1Z C2Z C7Z 114.1(5) . . ? O1Z C2Z C3Z 118.9(5) . . ? C7Z C2Z C3Z 118.5(6) . . ? O1Z C2Z C3Z' 119.6(5) . . ? C7Z C2Z C3Z' 115.8(5) . . ? C3Z C2Z C3Z' 59.3(5) . . ? C4Z C3Z C2Z 118.0(7) . . ? C4Z C3Z C3Z' 96.9(6) . . ? C2Z C3Z C3Z' 64.2(6) . . ? C4Z C3Z H3CA 120.1 . . ? C2Z C3Z H3CA 120.1 . . ? C3Z' C3Z H3CA 120.1 . . ? C5Z C4Z C3Z 120.7(9) . . ? C5Z C4Z Br1Q 121.7(6) . . ? C3Z C4Z Br1Q 117.3(6) . . ? C4Z C5Z C6Z 122.3(7) . . ? C4Z C5Z C5Z' 94.9(5) . . ? C6Z C5Z C5Z' 79.6(6) . . ? C4Z C5Z H5CA 119.1 . . ? C6Z C5Z H5CA 113.0 . . ? C5Z' C5Z H5CA 119.3 . . ? C4Z' C3Z' C3Z 109.7(8) . . ? C4Z' C3Z' C2Z 123.8(7) . . ? C3Z C3Z' C2Z 56.5(5) . . ? C4Z' C3Z' H3CB 118.2 . . ? C3Z C3Z' H3CB 115.7 . . ? C2Z C3Z' H3CB 115.7 . . ? C5Z' C4Z' C3Z' 120.2(9) . . ? C5Z' C4Z' Br1W 120.3(7) . . ? C3Z' C4Z' Br1W 119.0(8) . . ? C4Z' C5Z' C6Z' 120.8(8) . . ? C4Z' C5Z' C5Z 92.0(7) . . ? C6Z' C5Z' C5Z 74.6(6) . . ? C4Z' C5Z' H5CB 124.3 . . ? C6Z' C5Z' H5CB 110.6 . . ? C5Z C5Z' H5CB 122.3 . . ? C5Z C6Z C6Z' 100.9(7) . . ? C5Z C6Z C8Z 118.7(6) . . ? C6Z' C6Z C8Z 73.9(6) . . ? C5Z C6Z C7Z 120.4(6) . . ? C6Z' C6Z C7Z 71.1(6) . . ? C8Z C6Z C7Z 115.1(8) . . ? C6Z C6Z' C5Z' 104.9(9) . . ? C6Z C6Z' C7Z 56.6(4) . . ? C5Z' C6Z' C7Z 121.2(7) . . ? C6Z C6Z' C8Z 54.5(5) . . ? C5Z' C6Z' C8Z 120.9(8) . . ? C7Z C6Z' C8Z 93.7(5) . . ? O2Z C7Z C2Z 118.0(5) . . ? O2Z C7Z C6Z 122.5(5) . . ? C2Z C7Z C6Z 116.2(7) . . ? O2Z C7Z C6Z' 117.1(6) . . ? C2Z C7Z C6Z' 113.1(5) . . ? C6Z C7Z C6Z' 52.3(4) . . ? N1Z C8Z C6Z 128.5(7) . . ? N1Z C8Z C6Z' 110.6(7) . . ? C6Z C8Z C6Z' 51.7(5) . . ? N1Z C8Z H8CA 114.1 . . ? C6Z C8Z H8CA 117.1 . . ? C6Z' C8Z H8CA 103.9 . . ? N1Z C9Z C10Z 107.4(3) . . ? N1Z C9Z H9CA 110.2 . . ? C10Z C9Z H9CA 110.2 . . ? N1Z C9Z H9CB 110.2 . . ? C10Z C9Z H9CB 110.2 . . ? H9CA C9Z H9CB 108.5 . . ? C9Z C10Z C11Z 118.9(4) . . ? C9Z C10Z H10G 107.6 . . ? C11Z C10Z H10G 107.6 . . ? C9Z C10Z H10H 107.6 . . ? C11Z C10Z H10H 107.6 . . ? H10G C10Z H10H 107.0 . . ? C10Z C11Z N2Z 104.9(4) . . ? C10Z C11Z H11G 110.8 . . ? N2Z C11Z H11G 110.8 . . ? C10Z C11Z H11H 110.8 . . ? N2Z C11Z H11H 110.8 . . ? H11G C11Z H11H 108.8 . . ? N2Z C12Z C13Z 130.7(4) . . ? N2Z C12Z H12D 114.7 . . ? C13Z C12Z H12D 114.7 . . ? C14Z C13Z C18Z 120.0(4) . . ? C14Z C13Z C12Z 118.0(4) . . ? C18Z C13Z C12Z 122.0(3) . . ? C15Z C14Z C13Z 123.1(4) . . ? C15Z C14Z H14D 118.4 . . ? C13Z C14Z H14D 118.4 . . ? C14Z C15Z C16Z 119.5(4) . . ? C14Z C15Z Br2Q 114.9(4) . . ? C16Z C15Z Br2Q 124.4(4) . . ? C14Z C15Z Br2W 129.3(4) . . ? C16Z C15Z Br2W 110.0(3) . . ? Br2Q C15Z Br2W 26.35(9) . . ? C17Z C16Z C15Z 119.2(4) . . ? C17Z C16Z H16D 120.4 . . ? C15Z C16Z H16D 120.4 . . ? C16Z C17Z O4Z 125.7(3) . . ? C16Z C17Z C18Z 122.8(4) . . ? O4Z C17Z C18Z 111.5(3) . . ? O3Z C18Z C13Z 126.0(3) . . ? O3Z C18Z C17Z 118.7(3) . . ? C13Z C18Z C17Z 115.3(3) . . ? O4Z C19Z H19J 109.5 . . ? O4Z C19Z H19K 109.5 . . ? H19J C19Z H19K 109.5 . . ? O4Z C19Z H19L 109.5 . . ? H19J C19Z H19L 109.5 . . ? H19K C19Z H19L 109.5 . . ? O5' C20' O6' 123.0(4) . . ? O5' C20' C21' 117.4(3) . . ? O6' C20' C21' 119.6(4) . . ? C22' C21' C26' 120.0(5) . . ? C22' C21' C20' 120.7(4) . . ? C26' C21' C20' 119.3(4) . . ? C23' C22' C21' 118.8(4) . . ? C23' C22' H22D 120.6 . . ? C21' C22' H22D 120.6 . . ? C24' C23' C22' 122.5(4) . . ? C24' C23' H23D 118.7 . . ? C22' C23' H23D 118.7 . . ? C23' C24' C25' 118.8(4) . . ? C23' C24' C27' 120.8(3) . . ? C25' C24' C27' 120.3(4) . . ? C24' C25' C26' 120.8(4) . . ? C24' C25' H25B 119.6 . . ? C26' C25' H25B 119.6 . . ? C25' C26' C21' 119.0(4) . . ? C25' C26' H26D 120.5 . . ? C21' C26' H26D 120.5 . . ? O7' C27' O8' 123.3(4) . . ? O7' C27' C24' 120.2(4) . . ? O8' C27' C24' 116.5(3) . . ? C20' O5' Zn4 119.3(3) . . ? C20' O6' Nd2 145.2(3) . . ? C27' O7' Zn3 118.8(3) . 2_665 ? C27' O8' Nd2 148.1(3) . 2_665 ? O1W Nd3 O9 77.48(12) . . ? O1W Nd3 O21 116.12(10) . . ? O9 Nd3 O21 71.59(14) . . ? O1W Nd3 O12 149.15(10) . . ? O9 Nd3 O12 128.88(12) . . ? O21 Nd3 O12 67.74(11) . . ? O1W Nd3 O10 92.06(11) . . ? O9 Nd3 O10 47.20(12) . . ? O21 Nd3 O10 104.49(15) . . ? O12 Nd3 O10 117.31(9) . . ? O1W Nd3 O19 79.90(9) . . ? O9 Nd3 O19 131.17(10) . . ? O21 Nd3 O19 80.76(12) . . ? O12 Nd3 O19 70.37(8) . . ? O10 Nd3 O19 171.80(10) . . ? O1W Nd3 O16 115.49(9) . . ? O9 Nd3 O16 117.95(10) . . ? O21 Nd3 O16 128.32(9) . . ? O12 Nd3 O16 69.73(8) . . ? O10 Nd3 O16 71.10(11) . . ? O19 Nd3 O16 110.81(10) . . ? O1W Nd3 O18 75.03(11) . . ? O9 Nd3 O18 151.68(11) . . ? O21 Nd3 O18 127.53(11) . . ? O12 Nd3 O18 79.38(9) . . ? O10 Nd3 O18 127.06(12) . . ? O19 Nd3 O18 49.38(9) . . ? O16 Nd3 O18 69.39(8) . . ? O1W Nd3 O13 161.99(10) . . ? O9 Nd3 O13 85.97(11) . . ? O21 Nd3 O13 63.93(9) . . ? O12 Nd3 O13 48.82(9) . . ? O10 Nd3 O13 71.24(10) . . ? O19 Nd3 O13 116.93(9) . . ? O16 Nd3 O13 66.30(9) . . ? O18 Nd3 O13 120.19(9) . . ? O1W Nd3 O22 68.03(10) . . ? O9 Nd3 O22 64.58(10) . . ? O21 Nd3 O22 48.38(9) . . ? O12 Nd3 O22 106.02(9) . . ? O10 Nd3 O22 111.69(12) . . ? O19 Nd3 O22 66.91(11) . . ? O16 Nd3 O22 175.75(8) . . ? O18 Nd3 O22 110.13(9) . . ? O13 Nd3 O22 111.17(9) . . ? O1W Nd3 O15 68.19(10) . . ? O9 Nd3 O15 99.04(13) . . ? O21 Nd3 O15 167.56(12) . . ? O12 Nd3 O15 115.16(11) . . ? O10 Nd3 O15 63.21(14) . . ? O19 Nd3 O15 111.67(11) . . ? O16 Nd3 O15 48.29(9) . . ? O18 Nd3 O15 64.35(10) . . ? O13 Nd3 O15 108.12(9) . . ? O22 Nd3 O15 135.62(10) . . ? O1W Nd3 N3 85.93(10) . . ? O9 Nd3 N3 23.96(10) . . ? O21 Nd3 N3 87.06(12) . . ? O12 Nd3 N3 124.76(9) . . ? O10 Nd3 N3 23.34(11) . . ? O19 Nd3 N3 154.82(9) . . ? O16 Nd3 N3 94.04(9) . . ? O18 Nd3 N3 145.08(8) . . ? O13 Nd3 N3 76.07(9) . . ? O22 Nd3 N3 88.54(10) . . ? O15 Nd3 N3 81.55(11) . . ? Nd3 O1W H1WB 109.5 . . ? Nd3 O1W H1WA 109.5 . . ? H1WB O1W H1WA 132.4 . . ? O10 N3 O9 115.0(4) . . ? O10 N3 O11 123.8(3) . . ? O9 N3 O11 120.6(4) . . ? O10 N3 Nd3 58.6(2) . . ? O9 N3 Nd3 56.8(3) . . ? O11 N3 Nd3 177.3(2) . . ? N3 O9 Nd3 99.2(3) . . ? N3 O10 Nd3 98.1(2) . . ? O14 N4 O13 123.4(3) . . ? O14 N4 O12 119.8(3) . . ? O13 N4 O12 116.9(3) . . ? O14 N4 Nd3 175.9(2) . . ? O13 N4 Nd3 59.67(16) . . ? O12 N4 Nd3 57.26(17) . . ? N4 O12 Nd3 98.0(2) . . ? N4 O13 Nd3 96.18(18) . . ? O17 N5 O16 121.3(3) . . ? O17 N5 O15 119.6(3) . . ? O16 N5 O15 119.1(3) . . ? O17 N5 Nd3 178.0(4) . . ? O16 N5 Nd3 57.89(18) . . ? O15 N5 Nd3 61.3(2) . . ? N5 O15 Nd3 94.0(2) . . ? N5 O16 Nd3 98.4(2) . . ? O20 N6 O19 123.9(3) . . ? O20 N6 O18 118.8(4) . . ? O19 N6 O18 117.3(3) . . ? O20 N6 Nd3 175.5(2) . . ? O19 N6 Nd3 58.40(18) . . ? O18 N6 Nd3 59.1(2) . . ? N6 O18 Nd3 95.7(3) . . ? N6 O19 Nd3 97.25(18) . . ? O23 N7 O21 122.3(3) . . ? O23 N7 O22 122.4(3) . . ? O21 N7 O22 115.3(3) . . ? O23 N7 Nd3 177.4(3) . . ? O21 N7 Nd3 55.6(2) . . ? O22 N7 Nd3 59.74(18) . . ? N7 O21 Nd3 100.8(2) . . ? N7 O22 Nd3 95.5(2) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 2.014 _refine_diff_density_min -1.484 _refine_diff_density_rms 0.152