# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Bradley J. Holliday' _publ_contact_author_email bholliday@cm.utexas.edu _publ_section_title ; Multinuclear Cd2, Cd3 and 1-D framework structures of Cd(II) Schiff base complexes ; loop_ _publ_author_name 'Kyriacos Agapiou' 'Brad Holliday' 'Michelle L. Mejia' 'Xiaoping Yang.' # Attachment 'CIF_Compound_1.cif' data_complex-1 _database_code_depnum_ccdc_archive 'CCDC 687077' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H25 Br2 Cd N2 Na O7' _chemical_formula_sum 'C22 H25 Br2 Cd N2 Na O7' _chemical_formula_weight 724.65 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.7004(3) _cell_length_b 7.6677(2) _cell_length_c 25.5552(6) _cell_angle_alpha 90.000(5) _cell_angle_beta 99.4209(9) _cell_angle_gamma 90.000(5) _cell_volume 2648.38(11) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 5379 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 3.901 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.560 _exptl_absorpt_correction_T_max 0.630 _exptl_absorpt_process_details ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _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 'Nonius Kappa 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 8693 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0633 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8693 _reflns_number_gt 7290 _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. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+6.4454P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.165(11) _refine_ls_number_reflns 8693 _refine_ls_number_parameters 632 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1106 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_restrained_S_all 1.117 _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 Cd1 Cd 0.82438(4) 1.40842(9) 0.40278(2) 0.03528(16) Uani 1 1 d . . . Br1 Br 0.62401(8) 1.76161(17) 0.64839(4) 0.0660(3) Uani 1 1 d . . . Br2 Br 1.27099(7) 1.76899(18) 0.28689(4) 0.0673(4) Uani 1 1 d . . . N1 N 0.8252(5) 1.2913(10) 0.4848(2) 0.0398(19) Uani 1 1 d . . . N2 N 0.9788(5) 1.2983(10) 0.4045(2) 0.0372(18) Uani 1 1 d . . . O1 O 0.6521(4) 1.9082(10) 0.4487(2) 0.0539(16) Uani 1 1 d . . . O2 O 0.7505(4) 1.6287(9) 0.4378(2) 0.0460(17) Uani 1 1 d . . . O3 O 0.8886(4) 1.6397(9) 0.3668(2) 0.0451(16) Uani 1 1 d . . . O4 O 0.9029(4) 1.9091(9) 0.3080(2) 0.0410(14) Uani 1 1 d . . . O5 O 0.7041(5) 1.3870(10) 0.3310(2) 0.0527(18) Uani 1 1 d . . . O6 O 0.7435(4) 1.1279(9) 0.3622(2) 0.0435(16) Uani 1 1 d . . . C1 C 0.5874(8) 2.0526(15) 0.4522(4) 0.063(3) Uani 1 1 d . . . H1A H 0.5813 2.1217 0.4195 0.095 Uiso 1 1 calc R . . H1B H 0.6145 2.1256 0.4826 0.095 Uiso 1 1 calc R . . H1C H 0.5220 2.0093 0.4568 0.095 Uiso 1 1 calc R . . C2 C 0.6689(6) 1.8002(13) 0.4922(3) 0.042(2) Uani 1 1 d . . . C3 C 0.6395(6) 1.8350(14) 0.5406(3) 0.045(2) Uani 1 1 d . . . H3 H 0.6050 1.9392 0.5461 0.054 Uiso 1 1 calc R . . C4 C 0.6621(6) 1.7121(15) 0.5810(3) 0.047(2) Uani 1 1 d . . . C5 C 0.7085(6) 1.5582(14) 0.5743(3) 0.043(2) Uani 1 1 d . . . H5 H 0.7209 1.4764 0.6025 0.051 Uiso 1 1 calc R . . C6 C 0.7380(6) 1.5217(13) 0.5251(3) 0.038(2) Uani 1 1 d . . . C7 C 0.7205(6) 1.6427(13) 0.4837(3) 0.040(2) Uani 1 1 d . . . C8 C 0.7874(6) 1.3581(13) 0.5232(3) 0.041(2) Uani 1 1 d . . . H8 H 0.7932 1.2894 0.5544 0.049 Uiso 1 1 calc R . . C9 C 0.8721(6) 1.1170(13) 0.4923(3) 0.042(2) Uani 1 1 d . . . H9A H 0.8350 1.0352 0.4664 0.051 Uiso 1 1 calc R . . H9B H 0.8667 1.0744 0.5283 0.051 Uiso 1 1 calc R . . C10 C 0.9777(7) 1.1142(12) 0.4859(3) 0.041(2) Uani 1 1 d . . . H10A H 1.0082 1.0059 0.5022 0.049 Uiso 1 1 calc R . . H10B H 1.0117 1.2138 0.5057 0.049 Uiso 1 1 calc R . . C11 C 0.9967(7) 1.1235(12) 0.4276(3) 0.043(2) Uani 1 1 d . . . H11A H 1.0661 1.0895 0.4265 0.052 Uiso 1 1 calc R . . H11B H 0.9531 1.0388 0.4058 0.052 Uiso 1 1 calc R . . C12 C 1.0519(6) 1.3709(12) 0.3868(3) 0.036(2) Uani 1 1 d . . . H12 H 1.1120 1.3068 0.3917 0.043 Uiso 1 1 calc R . . C13 C 1.0537(6) 1.5398(12) 0.3602(3) 0.036(2) Uani 1 1 d . . . C14 C 1.1431(6) 1.5787(13) 0.3431(3) 0.041(2) Uani 1 1 d . . . H14 H 1.1981 1.5027 0.3518 0.049 Uiso 1 1 calc R . . C15 C 1.1515(6) 1.7254(14) 0.3139(3) 0.043(2) Uani 1 1 d . . . C16 C 1.0728(6) 1.8419(14) 0.3007(3) 0.043(2) Uani 1 1 d . . . H16 H 1.0794 1.9425 0.2799 0.051 Uiso 1 1 calc R . . C17 C 0.9864(6) 1.8072(14) 0.3184(3) 0.039(2) Uani 1 1 d . . . C18 C 0.9732(6) 1.6552(12) 0.3506(3) 0.034(2) Uani 1 1 d . . . C19 C 0.9065(7) 2.0567(14) 0.2728(3) 0.049(2) Uani 1 1 d . . . H19A H 0.8428 2.1180 0.2679 0.073 Uiso 1 1 calc R . . H19B H 0.9198 2.0153 0.2384 0.073 Uiso 1 1 calc R . . H19C H 0.9592 2.1366 0.2883 0.073 Uiso 1 1 calc R . . Cd2 Cd 0.86003(4) 0.83425(8) 0.08785(2) 0.03556(16) Uani 1 1 d . . . Br3 Br 1.37433(7) 1.19243(19) 0.21331(4) 0.0644(3) Uani 1 1 d . . . Br4 Br 0.53086(8) 1.1941(2) -0.16499(4) 0.0751(4) Uani 1 1 d . . . N3 N 1.0154(5) 0.7183(10) 0.0915(2) 0.0368(17) Uani 1 1 d . . . N4 N 0.8215(5) 0.7238(10) 0.0046(3) 0.0388(17) Uani 1 1 d . . . O8 O 0.9927(4) 1.3368(9) 0.1818(2) 0.0437(15) Uani 1 1 d . . . O9 O 0.9450(4) 1.0595(9) 0.1279(2) 0.0436(15) Uani 1 1 d . . . O10 O 0.7734(4) 1.0623(9) 0.0500(2) 0.0452(16) Uani 1 1 d . . . O11 O 0.6677(4) 1.3432(9) 0.0359(2) 0.0474(15) Uani 1 1 d . . . O12 O 0.7770(5) 0.8147(9) 0.1577(2) 0.0477(16) Uani 1 1 d . . . O13 O 0.8053(5) 0.5573(9) 0.1290(2) 0.0444(16) Uani 1 1 d . . . C20 C 1.0147(7) 1.4876(14) 0.2145(4) 0.052(3) Uani 1 1 d . . . H20A H 0.9538 1.5536 0.2155 0.077 Uiso 1 1 calc R . . H20B H 1.0622 1.5613 0.2000 0.077 Uiso 1 1 calc R . . H20C H 1.0433 1.4512 0.2506 0.077 Uiso 1 1 calc R . . C21 C 1.0694(6) 1.2310(13) 0.1763(3) 0.041(2) Uani 1 1 d . . . C22 C 1.1675(6) 1.2642(14) 0.1960(3) 0.043(2) Uani 1 1 d . . . H22 H 1.1861 1.3683 0.2152 0.052 Uiso 1 1 calc R . . C23 C 1.2382(6) 1.1446(15) 0.1874(3) 0.045(3) Uani 1 1 d . . . C24 C 1.2137(6) 0.9922(15) 0.1614(3) 0.045(3) Uani 1 1 d . . . H24 H 1.2641 0.9110 0.1571 0.054 Uiso 1 1 calc R . . C25 C 1.1141(6) 0.9534(12) 0.1408(3) 0.036(2) Uani 1 1 d . . . C26 C 1.0385(6) 1.0748(13) 0.1472(3) 0.036(2) Uani 1 1 d . . . C27 C 1.0975(7) 0.7859(12) 0.1141(3) 0.043(2) Uani 1 1 d . . . H27 H 1.1550 0.7173 0.1133 0.052 Uiso 1 1 calc R . . C28 C 1.0209(7) 0.5487(13) 0.0667(4) 0.043(2) Uani 1 1 d . . . H28A H 0.9880 0.4615 0.0864 0.052 Uiso 1 1 calc R . . H28B H 1.0914 0.5147 0.0697 0.052 Uiso 1 1 calc R . . C29 C 0.9730(7) 0.5430(14) 0.0078(4) 0.049(3) Uani 1 1 d . . . H29A H 0.9986 0.6424 -0.0107 0.059 Uiso 1 1 calc R . . H29B H 0.9944 0.4346 -0.0081 0.059 Uiso 1 1 calc R . . C30 C 0.8627(7) 0.5499(12) -0.0026(3) 0.043(2) Uani 1 1 d . . . H30A H 0.8392 0.5109 -0.0395 0.052 Uiso 1 1 calc R . . H30B H 0.8368 0.4669 0.0214 0.052 Uiso 1 1 calc R . . C31 C 0.7661(6) 0.7914(13) -0.0352(3) 0.039(2) Uani 1 1 d . . . H31 H 0.7576 0.7244 -0.0669 0.047 Uiso 1 1 calc R . . C32 C 0.7146(6) 0.9562(13) -0.0385(3) 0.042(2) Uani 1 1 d . . . C33 C 0.6578(6) 0.9966(14) -0.0882(3) 0.040(2) Uani 1 1 d . . . H33 H 0.6565 0.9162 -0.1166 0.048 Uiso 1 1 calc R . . C34 C 0.6059(6) 1.1439(14) -0.0966(3) 0.046(3) Uani 1 1 d . . . C35 C 0.6061(6) 1.2690(14) -0.0561(3) 0.045(2) Uani 1 1 d . . . H35 H 0.5694 1.3742 -0.0623 0.054 Uiso 1 1 calc R . . C36 C 0.6620(6) 1.2330(13) -0.0067(3) 0.042(2) Uani 1 1 d . . . C37 C 0.7187(6) 1.0775(13) 0.0032(3) 0.037(2) Uani 1 1 d . . . C38 C 0.6022(7) 1.4893(15) 0.0315(4) 0.054(3) Uani 1 1 d . . . H38A H 0.6135 1.5561 0.0647 0.082 Uiso 1 1 calc R . . H38B H 0.5336 1.4481 0.0248 0.082 Uiso 1 1 calc R . . H38C H 0.6145 1.5639 0.0022 0.082 Uiso 1 1 calc R . . Na1 Na 0.7571(2) 1.8291(5) 0.36925(12) 0.0436(8) Uani 1 1 d . . . Na2 Na 0.8164(2) 1.2592(5) 0.11964(12) 0.0415(8) Uani 1 1 d . . . O7 O 0.6236(4) 1.7083(10) 0.3125(2) 0.0546(17) Uani 1 1 d . . . H7A H 0.6419 1.6072 0.3059 0.065 Uiso 1 1 calc R . . O14 O 0.7007(5) 1.1381(9) 0.1664(2) 0.0516(17) Uani 1 1 d . . . H14A H 0.7177 1.0342 0.1732 0.062 Uiso 1 1 calc R . . C39 C 0.6162(6) 1.1526(14) 0.2862(3) 0.046(2) Uani 1 1 d . . . H39A H 0.6232 1.2077 0.2524 0.069 Uiso 1 1 calc R . . H39B H 0.5504 1.1778 0.2946 0.069 Uiso 1 1 calc R . . H39C H 0.6245 1.0262 0.2835 0.069 Uiso 1 1 calc R . . C40 C 0.6937(6) 1.2231(13) 0.3294(3) 0.037(2) Uani 1 1 d . . . C41 C 0.7372(7) 0.5777(16) 0.2097(4) 0.057(3) Uani 1 1 d . . . H41A H 0.7419 0.4502 0.2092 0.086 Uiso 1 1 calc R . . H41B H 0.6680 0.6122 0.2085 0.086 Uiso 1 1 calc R . . H41C H 0.7770 0.6226 0.2423 0.086 Uiso 1 1 calc R . . C42 C 0.7758(6) 0.6527(13) 0.1617(3) 0.038(2) Uani 1 1 d . . . C43 C 0.5274(7) 1.701(2) 0.3269(5) 0.087(4) Uani 1 1 d . . . H43A H 0.4814 1.6454 0.2983 0.130 Uiso 1 1 calc R . . H43B H 0.5046 1.8194 0.3327 0.130 Uiso 1 1 calc R . . H43C H 0.5301 1.6328 0.3596 0.130 Uiso 1 1 calc R . . C44 C 0.6019(8) 1.1427(18) 0.1414(4) 0.073(4) Uani 1 1 d . . . H44A H 0.5600 1.0882 0.1644 0.110 Uiso 1 1 calc R . . H44B H 0.5951 1.0791 0.1078 0.110 Uiso 1 1 calc R . . H44C H 0.5814 1.2642 0.1346 0.110 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0379(3) 0.0395(4) 0.0273(3) 0.0040(3) 0.0021(2) 0.0023(3) Br1 0.0714(7) 0.0838(9) 0.0493(6) -0.0175(6) 0.0293(5) -0.0163(6) Br2 0.0431(5) 0.0921(10) 0.0698(7) 0.0262(6) 0.0186(5) 0.0014(6) N1 0.049(4) 0.040(6) 0.031(4) 0.002(3) 0.005(3) -0.010(4) N2 0.038(4) 0.035(5) 0.035(4) -0.001(3) -0.003(3) 0.006(4) O1 0.057(4) 0.052(4) 0.054(4) 0.004(4) 0.014(3) 0.012(4) O2 0.062(4) 0.046(4) 0.033(3) 0.007(3) 0.018(3) 0.012(3) O3 0.042(3) 0.047(4) 0.052(4) 0.015(3) 0.024(3) 0.010(3) O4 0.042(3) 0.045(4) 0.038(3) 0.007(3) 0.014(2) 0.007(3) O5 0.063(4) 0.036(5) 0.049(4) 0.001(3) -0.017(3) 0.000(3) O6 0.051(4) 0.043(4) 0.033(3) 0.001(3) -0.004(3) 0.004(3) C1 0.073(7) 0.054(8) 0.068(7) 0.002(6) 0.030(6) 0.012(6) C2 0.036(5) 0.050(7) 0.040(5) -0.001(4) 0.005(4) -0.005(5) C3 0.043(5) 0.042(6) 0.053(5) -0.004(5) 0.013(4) -0.002(5) C4 0.046(5) 0.055(7) 0.044(5) -0.008(5) 0.020(4) -0.009(5) C5 0.036(5) 0.060(7) 0.032(5) 0.005(4) 0.005(4) -0.013(5) C6 0.030(5) 0.055(7) 0.029(4) 0.001(4) 0.002(3) -0.004(4) C7 0.028(5) 0.051(7) 0.041(5) 0.000(4) 0.002(4) 0.001(4) C8 0.044(5) 0.048(7) 0.030(4) 0.009(4) 0.006(4) -0.007(5) C9 0.054(6) 0.041(6) 0.030(4) 0.006(4) 0.003(4) 0.004(5) C10 0.064(6) 0.020(5) 0.032(5) 0.007(4) -0.009(4) 0.006(4) C11 0.051(5) 0.029(6) 0.049(5) 0.005(4) 0.007(4) -0.001(4) C12 0.029(4) 0.046(7) 0.031(4) -0.007(4) -0.002(3) 0.004(4) C13 0.042(5) 0.038(6) 0.028(4) -0.002(4) 0.001(4) 0.004(4) C14 0.037(5) 0.051(7) 0.035(5) 0.001(4) 0.008(4) 0.007(5) C15 0.025(4) 0.063(7) 0.041(5) 0.005(5) 0.006(3) -0.005(5) C16 0.054(5) 0.046(6) 0.028(4) 0.000(4) 0.005(4) 0.001(5) C17 0.033(4) 0.059(7) 0.024(4) -0.005(4) 0.002(3) 0.000(5) C18 0.040(5) 0.039(6) 0.022(4) -0.006(4) 0.003(3) -0.002(4) C19 0.052(6) 0.060(7) 0.037(5) 0.003(5) 0.012(4) 0.009(5) Cd2 0.0398(3) 0.0385(4) 0.0301(3) -0.0025(3) 0.0111(2) 0.0012(3) Br3 0.0386(5) 0.1123(11) 0.0397(5) 0.0067(6) -0.0010(4) -0.0116(6) Br4 0.0732(7) 0.0889(10) 0.0527(6) 0.0035(6) -0.0205(5) 0.0095(7) N3 0.035(4) 0.041(5) 0.036(4) -0.002(3) 0.011(3) 0.002(4) N4 0.051(4) 0.034(5) 0.033(4) -0.003(3) 0.013(3) -0.001(4) O8 0.039(3) 0.054(4) 0.037(3) -0.013(3) 0.001(2) -0.006(3) O9 0.037(4) 0.040(4) 0.051(4) -0.009(3) -0.002(3) -0.003(3) O10 0.053(4) 0.043(4) 0.037(3) -0.007(3) -0.002(3) 0.013(3) O11 0.048(3) 0.043(4) 0.050(3) -0.010(3) 0.004(3) 0.010(4) O12 0.070(4) 0.029(4) 0.053(4) -0.005(3) 0.038(3) -0.002(3) O13 0.054(4) 0.039(4) 0.043(4) -0.004(3) 0.018(3) 0.000(3) C20 0.055(6) 0.056(7) 0.042(5) -0.012(5) 0.002(4) -0.004(5) C21 0.048(5) 0.057(7) 0.020(4) 0.009(4) 0.008(3) -0.007(5) C22 0.050(5) 0.060(7) 0.018(4) 0.002(4) -0.003(3) -0.007(5) C23 0.036(5) 0.070(8) 0.028(4) 0.013(5) 0.001(4) -0.004(5) C24 0.040(5) 0.072(8) 0.023(4) 0.011(5) 0.008(4) 0.008(5) C25 0.039(5) 0.043(7) 0.029(4) 0.007(4) 0.014(4) 0.003(4) C26 0.040(5) 0.040(6) 0.030(4) 0.001(4) 0.011(4) -0.003(4) C27 0.050(6) 0.042(7) 0.044(5) 0.013(4) 0.025(4) 0.018(5) C28 0.048(5) 0.032(6) 0.055(6) 0.009(4) 0.022(4) 0.010(5) C29 0.071(7) 0.036(6) 0.051(6) -0.004(5) 0.039(5) 0.001(5) C30 0.069(6) 0.036(6) 0.025(4) -0.003(4) 0.010(4) -0.006(5) C31 0.041(5) 0.053(7) 0.027(4) -0.008(4) 0.014(4) -0.010(5) C32 0.039(5) 0.053(7) 0.034(5) 0.004(4) 0.008(4) 0.002(5) C33 0.032(5) 0.051(7) 0.034(5) -0.006(4) -0.002(4) -0.006(5) C34 0.033(5) 0.062(8) 0.039(5) 0.004(5) -0.005(4) 0.000(5) C35 0.031(4) 0.049(6) 0.054(6) 0.009(5) 0.005(4) 0.000(4) C36 0.035(5) 0.047(7) 0.043(5) -0.005(5) 0.007(4) -0.004(5) C37 0.038(5) 0.047(6) 0.027(4) 0.000(4) 0.006(3) 0.003(5) C38 0.053(6) 0.047(7) 0.063(6) -0.007(5) 0.012(5) 0.002(5) Na1 0.0439(18) 0.043(2) 0.0427(17) 0.0050(17) 0.0054(14) 0.0033(18) Na2 0.0482(19) 0.040(2) 0.0377(17) -0.0024(15) 0.0120(14) 0.0022(17) O7 0.050(4) 0.051(5) 0.060(4) 0.003(4) 0.001(3) 0.007(3) O14 0.069(4) 0.041(4) 0.049(4) -0.006(3) 0.021(3) -0.001(3) C39 0.047(5) 0.050(7) 0.039(5) 0.004(4) 0.002(4) 0.006(5) C40 0.036(5) 0.049(7) 0.028(4) -0.007(4) 0.008(4) -0.002(5) C41 0.072(7) 0.066(8) 0.043(5) 0.003(5) 0.032(5) -0.004(6) C42 0.039(5) 0.041(7) 0.038(5) 0.005(4) 0.013(4) -0.003(5) C43 0.045(6) 0.106(12) 0.111(10) -0.014(9) 0.019(6) -0.006(7) C44 0.069(8) 0.080(10) 0.074(8) -0.017(7) 0.023(6) -0.006(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O2 2.230(6) . ? Cd1 O3 2.243(6) . ? Cd1 O5 2.262(6) . ? Cd1 N2 2.272(7) . ? Cd1 N1 2.278(6) . ? Cd1 O6 2.560(7) . ? Cd1 Na1 3.425(4) . ? Br1 C4 1.917(8) . ? Br2 C15 1.907(8) . ? N1 C8 1.287(11) . ? N1 C9 1.482(12) . ? N2 C12 1.290(10) . ? N2 C11 1.469(11) . ? O1 C2 1.377(11) . ? O1 C1 1.430(12) . ? O1 Na1 2.741(7) . ? O2 C7 1.310(10) . ? O2 Na1 2.343(7) . ? O3 C18 1.299(9) . ? O3 Na1 2.323(7) . ? O4 C17 1.376(10) . ? O4 C19 1.451(11) . ? O4 Na1 2.801(6) . ? O5 C40 1.265(12) . ? O6 C40 1.231(10) . ? O6 Na1 2.303(8) 1_545 ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.388(12) . ? C2 C7 1.434(13) . ? C3 C4 1.394(14) . ? C3 H3 0.9500 . ? C4 C5 1.364(14) . ? C5 C6 1.410(11) . ? C5 H5 0.9500 . ? C6 C7 1.398(13) . ? C6 C8 1.430(13) . ? C8 H8 0.9500 . ? C9 C10 1.483(13) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.555(12) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.465(13) . ? C12 H12 0.9500 . ? C13 C14 1.399(12) . ? C13 C18 1.403(12) . ? C14 C15 1.365(13) . ? C14 H14 0.9500 . ? C15 C16 1.398(13) . ? C16 C17 1.360(11) . ? C16 H16 0.9500 . ? C17 C18 1.455(13) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? Cd2 O9 2.235(6) . ? Cd2 O10 2.242(6) . ? Cd2 N4 2.271(7) . ? Cd2 O12 2.273(5) . ? Cd2 N3 2.295(7) . ? Cd2 O13 2.537(7) . ? Cd2 C42 2.747(9) . ? Cd2 Na2 3.434(4) . ? Br3 C23 1.910(8) . ? Br4 C34 1.916(8) . ? N3 C27 1.288(11) . ? N3 C28 1.454(12) . ? N4 C31 1.275(11) . ? N4 C30 1.471(12) . ? O8 C21 1.353(11) . ? O8 C20 1.431(11) . ? O8 Na2 2.729(6) . ? O9 C26 1.300(10) . ? O9 Na2 2.318(7) . ? O10 C37 1.310(9) . ? O10 Na2 2.334(7) . ? O11 C36 1.371(11) . ? O11 C38 1.429(12) . ? O11 Na2 2.778(7) . ? O12 C42 1.246(12) . ? O13 C42 1.228(11) . ? O13 Na2 2.307(7) 1_545 ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.379(12) . ? C21 C26 1.437(13) . ? C22 C23 1.377(13) . ? C22 H22 0.9500 . ? C23 C24 1.359(14) . ? C24 C25 1.411(12) . ? C24 H24 0.9500 . ? C25 C26 1.423(12) . ? C25 C27 1.454(13) . ? C27 H27 0.9500 . ? C28 C29 1.541(13) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.492(13) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.443(13) . ? C31 H31 0.9500 . ? C32 C37 1.407(13) . ? C32 C33 1.411(11) . ? C33 C34 1.333(14) . ? C33 H33 0.9500 . ? C34 C35 1.412(13) . ? C35 C36 1.392(12) . ? C35 H35 0.9500 . ? C36 C37 1.422(13) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? Na1 O6 2.303(8) 1_565 ? Na1 O7 2.331(7) . ? Na2 O13 2.307(7) 1_565 ? Na2 O14 2.330(7) . ? O7 C43 1.427(11) . ? O7 H7A 0.8400 . ? O14 C44 1.399(12) . ? O14 H14A 0.8400 . ? C39 C40 1.500(12) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C41 C42 1.525(12) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? 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 Cd1 O3 78.5(2) . . ? O2 Cd1 O5 93.6(2) . . ? O3 Cd1 O5 90.4(2) . . ? O2 Cd1 N2 139.1(2) . . ? O3 Cd1 N2 82.8(2) . . ? O5 Cd1 N2 122.8(2) . . ? O2 Cd1 N1 82.1(2) . . ? O3 Cd1 N1 138.2(2) . . ? O5 Cd1 N1 127.6(3) . . ? N2 Cd1 N1 88.4(2) . . ? O2 Cd1 O6 127.2(2) . . ? O3 Cd1 O6 132.2(2) . . ? O5 Cd1 O6 53.2(2) . . ? N2 Cd1 O6 92.0(2) . . ? N1 Cd1 O6 88.7(2) . . ? O2 Cd1 Na1 42.78(16) . . ? O3 Cd1 Na1 42.30(15) . . ? O5 Cd1 Na1 74.6(2) . . ? N2 Cd1 Na1 124.5(2) . . ? N1 Cd1 Na1 124.2(2) . . ? O6 Cd1 Na1 127.52(14) . . ? C8 N1 C9 118.7(7) . . ? C8 N1 Cd1 127.0(6) . . ? C9 N1 Cd1 114.3(5) . . ? C12 N2 C11 116.5(7) . . ? C12 N2 Cd1 127.3(6) . . ? C11 N2 Cd1 116.2(5) . . ? C2 O1 C1 116.0(7) . . ? C2 O1 Na1 115.3(5) . . ? C1 O1 Na1 128.5(6) . . ? C7 O2 Cd1 130.6(6) . . ? C7 O2 Na1 132.2(6) . . ? Cd1 O2 Na1 97.0(2) . . ? C18 O3 Cd1 129.3(6) . . ? C18 O3 Na1 133.5(6) . . ? Cd1 O3 Na1 97.2(2) . . ? C17 O4 C19 116.8(6) . . ? C17 O4 Na1 114.5(5) . . ? C19 O4 Na1 128.1(5) . . ? C40 O5 Cd1 99.3(5) . . ? C40 O6 Na1 132.2(6) . 1_545 ? C40 O6 Cd1 86.2(6) . . ? Na1 O6 Cd1 141.3(3) 1_545 . ? 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 124.8(9) . . ? O1 C2 C7 113.9(7) . . ? C3 C2 C7 121.3(9) . . ? C2 C3 C4 117.9(9) . . ? C2 C3 H3 121.1 . . ? C4 C3 H3 121.1 . . ? C5 C4 C3 122.9(8) . . ? C5 C4 Br1 119.0(7) . . ? C3 C4 Br1 118.1(8) . . ? C4 C5 C6 119.5(9) . . ? C4 C5 H5 120.3 . . ? C6 C5 H5 120.3 . . ? C7 C6 C5 120.2(9) . . ? C7 C6 C8 125.4(8) . . ? C5 C6 C8 114.3(8) . . ? O2 C7 C6 125.7(9) . . ? O2 C7 C2 116.1(8) . . ? C6 C7 C2 118.2(8) . . ? N1 C8 C6 128.8(8) . . ? N1 C8 H8 115.6 . . ? C6 C8 H8 115.6 . . ? N1 C9 C10 114.2(8) . . ? N1 C9 H9A 108.7 . . ? C10 C9 H9A 108.7 . . ? N1 C9 H9B 108.7 . . ? C10 C9 H9B 108.7 . . ? H9A C9 H9B 107.6 . . ? C9 C10 C11 115.1(7) . . ? C9 C10 H10A 108.5 . . ? C11 C10 H10A 108.5 . . ? C9 C10 H10B 108.5 . . ? C11 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? N2 C11 C10 112.5(7) . . ? N2 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? N2 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? N2 C12 C13 128.1(8) . . ? N2 C12 H12 115.9 . . ? C13 C12 H12 115.9 . . ? C14 C13 C18 120.9(8) . . ? C14 C13 C12 114.6(8) . . ? C18 C13 C12 124.5(8) . . ? C15 C14 C13 120.2(8) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 121.9(8) . . ? C14 C15 Br2 119.7(7) . . ? C16 C15 Br2 118.3(7) . . ? C17 C16 C15 118.2(9) . . ? C17 C16 H16 120.9 . . ? C15 C16 H16 120.9 . . ? C16 C17 O4 124.5(9) . . ? C16 C17 C18 122.7(8) . . ? O4 C17 C18 112.8(7) . . ? O3 C18 C13 127.0(8) . . ? O3 C18 C17 117.0(7) . . ? C13 C18 C17 115.9(7) . . ? 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 . . ? O9 Cd2 O10 78.1(2) . . ? O9 Cd2 N4 137.8(2) . . ? O10 Cd2 N4 82.0(2) . . ? O9 Cd2 O12 89.0(2) . . ? O10 Cd2 O12 95.3(2) . . ? N4 Cd2 O12 129.9(2) . . ? O9 Cd2 N3 82.6(2) . . ? O10 Cd2 N3 137.9(2) . . ? N4 Cd2 N3 88.0(2) . . ? O12 Cd2 N3 121.5(2) . . ? O9 Cd2 O13 128.6(2) . . ? O10 Cd2 O13 131.3(2) . . ? N4 Cd2 O13 92.1(2) . . ? O12 Cd2 O13 53.1(2) . . ? N3 Cd2 O13 89.7(2) . . ? O9 Cd2 C42 108.9(3) . . ? O10 Cd2 C42 116.1(3) . . ? N4 Cd2 C42 113.3(3) . . ? O12 Cd2 C42 26.7(3) . . ? N3 Cd2 C42 105.5(3) . . ? O13 Cd2 C42 26.5(2) . . ? O9 Cd2 Na2 41.95(16) . . ? O10 Cd2 Na2 42.41(16) . . ? N4 Cd2 Na2 123.6(2) . . ? O12 Cd2 Na2 75.41(18) . . ? N3 Cd2 Na2 123.7(2) . . ? O13 Cd2 Na2 128.42(15) . . ? C42 Cd2 Na2 102.1(2) . . ? C27 N3 C28 116.9(7) . . ? C27 N3 Cd2 126.8(6) . . ? C28 N3 Cd2 116.3(5) . . ? C31 N4 C30 117.3(7) . . ? C31 N4 Cd2 127.8(6) . . ? C30 N4 Cd2 114.9(5) . . ? C21 O8 C20 116.8(7) . . ? C21 O8 Na2 116.0(5) . . ? C20 O8 Na2 126.8(5) . . ? C26 O9 Cd2 130.6(6) . . ? C26 O9 Na2 131.4(6) . . ? Cd2 O9 Na2 97.9(2) . . ? C37 O10 Cd2 130.3(6) . . ? C37 O10 Na2 132.4(6) . . ? Cd2 O10 Na2 97.2(2) . . ? C36 O11 C38 117.9(7) . . ? C36 O11 Na2 114.1(5) . . ? C38 O11 Na2 127.9(5) . . ? C42 O12 Cd2 98.4(5) . . ? C42 O13 Na2 134.1(6) . 1_545 ? C42 O13 Cd2 86.3(6) . . ? Na2 O13 Cd2 139.2(3) 1_545 . ? O8 C20 H20A 109.5 . . ? O8 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O8 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O8 C21 C22 125.4(9) . . ? O8 C21 C26 112.6(7) . . ? C22 C21 C26 122.0(9) . . ? C23 C22 C21 119.2(9) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C24 C23 C22 121.8(8) . . ? C24 C23 Br3 118.9(8) . . ? C22 C23 Br3 119.3(8) . . ? C23 C24 C25 120.7(9) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C26 119.7(9) . . ? C24 C25 C27 115.4(8) . . ? C26 C25 C27 124.9(8) . . ? O9 C26 C25 126.0(8) . . ? O9 C26 C21 117.4(8) . . ? C25 C26 C21 116.6(8) . . ? N3 C27 C25 128.7(8) . . ? N3 C27 H27 115.7 . . ? C25 C27 H27 115.7 . . ? N3 C28 C29 114.0(8) . . ? N3 C28 H28A 108.8 . . ? C29 C28 H28A 108.8 . . ? N3 C28 H28B 108.8 . . ? C29 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C30 C29 C28 115.5(7) . . ? C30 C29 H29A 108.4 . . ? C28 C29 H29A 108.4 . . ? C30 C29 H29B 108.4 . . ? C28 C29 H29B 108.4 . . ? H29A C29 H29B 107.5 . . ? N4 C30 C29 114.0(8) . . ? N4 C30 H30A 108.7 . . ? C29 C30 H30A 108.7 . . ? N4 C30 H30B 108.7 . . ? C29 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? N4 C31 C32 128.6(8) . . ? N4 C31 H31 115.7 . . ? C32 C31 H31 115.7 . . ? C37 C32 C33 118.9(9) . . ? C37 C32 C31 125.2(8) . . ? C33 C32 C31 115.9(8) . . ? C34 C33 C32 122.2(9) . . ? C34 C33 H33 118.9 . . ? C32 C33 H33 118.9 . . ? C33 C34 C35 121.3(8) . . ? C33 C34 Br4 120.7(7) . . ? C35 C34 Br4 118.0(7) . . ? C36 C35 C34 117.7(9) . . ? C36 C35 H35 121.2 . . ? C34 C35 H35 121.2 . . ? O11 C36 C35 123.3(9) . . ? O11 C36 C37 114.7(7) . . ? C35 C36 C37 122.0(8) . . ? O10 C37 C32 125.3(8) . . ? O10 C37 C36 116.8(8) . . ? C32 C37 C36 117.8(7) . . ? O11 C38 H38A 109.5 . . ? O11 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? O11 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O6 Na1 O3 132.3(3) 1_565 . ? O6 Na1 O7 107.6(3) 1_565 . ? O3 Na1 O7 105.5(3) . . ? O6 Na1 O2 134.3(3) 1_565 . ? O3 Na1 O2 74.6(2) . . ? O7 Na1 O2 94.7(3) . . ? O6 Na1 O1 78.0(2) 1_565 . ? O3 Na1 O1 131.4(2) . . ? O7 Na1 O1 95.5(2) . . ? O2 Na1 O1 60.2(2) . . ? O6 Na1 O4 78.1(2) 1_565 . ? O3 Na1 O4 59.6(2) . . ? O7 Na1 O4 107.3(2) . . ? O2 Na1 O4 132.9(2) . . ? O1 Na1 O4 151.0(3) . . ? O6 Na1 Cd1 166.2(2) 1_565 . ? O3 Na1 Cd1 40.51(16) . . ? O7 Na1 Cd1 86.1(2) . . ? O2 Na1 Cd1 40.27(16) . . ? O1 Na1 Cd1 100.11(19) . . ? O4 Na1 Cd1 99.14(17) . . ? O13 Na2 O9 135.1(3) 1_565 . ? O13 Na2 O14 106.2(3) 1_565 . ? O9 Na2 O14 105.2(3) . . ? O13 Na2 O10 135.0(3) 1_565 . ? O9 Na2 O10 74.7(2) . . ? O14 Na2 O10 91.4(3) . . ? O13 Na2 O8 77.9(2) 1_565 . ? O9 Na2 O8 60.3(2) . . ? O14 Na2 O8 113.6(2) . . ? O10 Na2 O8 132.3(2) . . ? O13 Na2 O11 78.3(2) 1_565 . ? O9 Na2 O11 132.4(2) . . ? O14 Na2 O11 90.7(2) . . ? O10 Na2 O11 60.1(2) . . ? O8 Na2 O11 149.9(2) . . ? O13 Na2 Cd2 169.2(2) 1_565 . ? O9 Na2 Cd2 40.14(16) . . ? O14 Na2 Cd2 84.41(19) . . ? O10 Na2 Cd2 40.36(16) . . ? O8 Na2 Cd2 99.97(18) . . ? O11 Na2 Cd2 99.90(17) . . ? C43 O7 Na1 121.3(7) . . ? C43 O7 H7A 109.5 . . ? Na1 O7 H7A 105.2 . . ? C44 O14 Na2 116.4(6) . . ? C44 O14 H14A 109.5 . . ? Na2 O14 H14A 107.1 . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? O6 C40 O5 121.3(8) . . ? O6 C40 C39 122.3(9) . . ? O5 C40 C39 116.4(8) . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O13 C42 O12 121.8(8) . . ? O13 C42 C41 121.2(10) . . ? O12 C42 C41 116.9(9) . . ? O13 C42 Cd2 67.2(5) . . ? O12 C42 Cd2 55.0(4) . . ? C41 C42 Cd2 169.6(7) . . ? O7 C43 H43A 109.5 . . ? O7 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? O7 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O14 C44 H44A 109.5 . . ? O14 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? O14 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Cd1 N1 C8 3.1(7) . . . . ? O3 Cd1 N1 C8 65.9(8) . . . . ? O5 Cd1 N1 C8 -85.4(8) . . . . ? N2 Cd1 N1 C8 143.2(7) . . . . ? O6 Cd1 N1 C8 -124.7(7) . . . . ? Na1 Cd1 N1 C8 11.4(8) . . . . ? O2 Cd1 N1 C9 -179.1(6) . . . . ? O3 Cd1 N1 C9 -116.2(6) . . . . ? O5 Cd1 N1 C9 92.5(6) . . . . ? N2 Cd1 N1 C9 -38.9(5) . . . . ? O6 Cd1 N1 C9 53.2(5) . . . . ? Na1 Cd1 N1 C9 -170.7(5) . . . . ? O2 Cd1 N2 C12 -65.5(7) . . . . ? O3 Cd1 N2 C12 -2.5(6) . . . . ? O5 Cd1 N2 C12 83.4(7) . . . . ? N1 Cd1 N2 C12 -141.5(7) . . . . ? O6 Cd1 N2 C12 129.8(6) . . . . ? Na1 Cd1 N2 C12 -10.0(7) . . . . ? O2 Cd1 N2 C11 115.6(6) . . . . ? O3 Cd1 N2 C11 178.6(6) . . . . ? O5 Cd1 N2 C11 -95.5(6) . . . . ? N1 Cd1 N2 C11 39.6(5) . . . . ? O6 Cd1 N2 C11 -49.1(5) . . . . ? Na1 Cd1 N2 C11 171.0(5) . . . . ? O3 Cd1 O2 C7 -148.5(7) . . . . ? O5 Cd1 O2 C7 121.8(7) . . . . ? N2 Cd1 O2 C7 -84.0(8) . . . . ? N1 Cd1 O2 C7 -5.8(7) . . . . ? O6 Cd1 O2 C7 76.6(7) . . . . ? Na1 Cd1 O2 C7 -175.5(8) . . . . ? O3 Cd1 O2 Na1 27.0(2) . . . . ? O5 Cd1 O2 Na1 -62.7(3) . . . . ? N2 Cd1 O2 Na1 91.5(4) . . . . ? N1 Cd1 O2 Na1 169.8(3) . . . . ? O6 Cd1 O2 Na1 -107.8(3) . . . . ? O2 Cd1 O3 C18 152.6(7) . . . . ? O5 Cd1 O3 C18 -113.8(7) . . . . ? N2 Cd1 O3 C18 9.2(7) . . . . ? N1 Cd1 O3 C18 88.6(7) . . . . ? O6 Cd1 O3 C18 -77.1(7) . . . . ? Na1 Cd1 O3 C18 179.9(8) . . . . ? O2 Cd1 O3 Na1 -27.3(2) . . . . ? O5 Cd1 O3 Na1 66.3(3) . . . . ? N2 Cd1 O3 Na1 -170.7(3) . . . . ? N1 Cd1 O3 Na1 -91.3(4) . . . . ? O6 Cd1 O3 Na1 103.0(3) . . . . ? O2 Cd1 O5 C40 -135.2(6) . . . . ? O3 Cd1 O5 C40 146.3(6) . . . . ? N2 Cd1 O5 C40 64.6(6) . . . . ? N1 Cd1 O5 C40 -52.4(7) . . . . ? O6 Cd1 O5 C40 0.0(5) . . . . ? Na1 Cd1 O5 C40 -173.9(6) . . . . ? O2 Cd1 O6 C40 62.0(5) . . . . ? O3 Cd1 O6 C40 -48.3(6) . . . . ? O5 Cd1 O6 C40 0.0(5) . . . . ? N2 Cd1 O6 C40 -130.5(5) . . . . ? N1 Cd1 O6 C40 141.2(5) . . . . ? Na1 Cd1 O6 C40 7.4(5) . . . . ? O2 Cd1 O6 Na1 -125.1(4) . . . 1_545 ? O3 Cd1 O6 Na1 124.5(4) . . . 1_545 ? O5 Cd1 O6 Na1 172.9(6) . . . 1_545 ? N2 Cd1 O6 Na1 42.4(5) . . . 1_545 ? N1 Cd1 O6 Na1 -45.9(5) . . . 1_545 ? Na1 Cd1 O6 Na1 -179.7(4) . . . 1_545 ? C1 O1 C2 C3 -9.4(13) . . . . ? Na1 O1 C2 C3 166.8(7) . . . . ? C1 O1 C2 C7 170.2(8) . . . . ? Na1 O1 C2 C7 -13.6(9) . . . . ? O1 C2 C3 C4 180.0(8) . . . . ? C7 C2 C3 C4 0.4(13) . . . . ? C2 C3 C4 C5 -2.3(14) . . . . ? C2 C3 C4 Br1 178.8(6) . . . . ? C3 C4 C5 C6 1.9(13) . . . . ? Br1 C4 C5 C6 -179.2(6) . . . . ? C4 C5 C6 C7 0.5(13) . . . . ? C4 C5 C6 C8 178.9(8) . . . . ? Cd1 O2 C7 C6 7.0(13) . . . . ? Na1 O2 C7 C6 -167.0(6) . . . . ? Cd1 O2 C7 C2 -175.8(5) . . . . ? Na1 O2 C7 C2 10.2(11) . . . . ? C5 C6 C7 O2 175.0(8) . . . . ? C8 C6 C7 O2 -3.4(14) . . . . ? C5 C6 C7 C2 -2.2(12) . . . . ? C8 C6 C7 C2 179.5(8) . . . . ? O1 C2 C7 O2 4.7(11) . . . . ? C3 C2 C7 O2 -175.6(8) . . . . ? O1 C2 C7 C6 -177.8(7) . . . . ? C3 C2 C7 C6 1.8(12) . . . . ? C9 N1 C8 C6 -179.4(8) . . . . ? Cd1 N1 C8 C6 -1.6(13) . . . . ? C7 C6 C8 N1 0.6(14) . . . . ? C5 C6 C8 N1 -177.8(8) . . . . ? C8 N1 C9 C10 -121.2(8) . . . . ? Cd1 N1 C9 C10 60.7(8) . . . . ? N1 C9 C10 C11 -75.8(10) . . . . ? C12 N2 C11 C10 122.6(8) . . . . ? Cd1 N2 C11 C10 -58.4(8) . . . . ? C9 C10 C11 N2 73.7(10) . . . . ? C11 N2 C12 C13 177.4(7) . . . . ? Cd1 N2 C12 C13 -1.5(12) . . . . ? N2 C12 C13 C14 -176.7(8) . . . . ? N2 C12 C13 C18 1.6(13) . . . . ? C18 C13 C14 C15 -3.8(13) . . . . ? C12 C13 C14 C15 174.6(8) . . . . ? C13 C14 C15 C16 0.7(13) . . . . ? C13 C14 C15 Br2 -176.0(7) . . . . ? C14 C15 C16 C17 1.0(13) . . . . ? Br2 C15 C16 C17 177.7(6) . . . . ? C15 C16 C17 O4 -179.3(8) . . . . ? C15 C16 C17 C18 0.4(12) . . . . ? C19 O4 C17 C16 4.2(12) . . . . ? Na1 O4 C17 C16 -167.7(7) . . . . ? C19 O4 C17 C18 -175.5(7) . . . . ? Na1 O4 C17 C18 12.6(8) . . . . ? Cd1 O3 C18 C13 -12.5(12) . . . . ? Na1 O3 C18 C13 167.4(6) . . . . ? Cd1 O3 C18 C17 166.8(5) . . . . ? Na1 O3 C18 C17 -13.3(11) . . . . ? C14 C13 C18 O3 -175.8(8) . . . . ? C12 C13 C18 O3 5.9(13) . . . . ? C14 C13 C18 C17 4.9(11) . . . . ? C12 C13 C18 C17 -173.3(7) . . . . ? C16 C17 C18 O3 177.4(8) . . . . ? O4 C17 C18 O3 -2.9(10) . . . . ? C16 C17 C18 C13 -3.3(12) . . . . ? O4 C17 C18 C13 176.5(7) . . . . ? O9 Cd2 N3 C27 4.9(7) . . . . ? O10 Cd2 N3 C27 67.9(7) . . . . ? N4 Cd2 N3 C27 143.6(7) . . . . ? O12 Cd2 N3 C27 -79.3(7) . . . . ? O13 Cd2 N3 C27 -124.2(7) . . . . ? C42 Cd2 N3 C27 -102.7(7) . . . . ? Na2 Cd2 N3 C27 13.8(7) . . . . ? O9 Cd2 N3 C28 -176.8(6) . . . . ? O10 Cd2 N3 C28 -113.8(6) . . . . ? N4 Cd2 N3 C28 -38.1(6) . . . . ? O12 Cd2 N3 C28 99.0(6) . . . . ? O13 Cd2 N3 C28 54.1(6) . . . . ? C42 Cd2 N3 C28 75.6(6) . . . . ? Na2 Cd2 N3 C28 -167.9(5) . . . . ? O9 Cd2 N4 C31 -67.3(8) . . . . ? O10 Cd2 N4 C31 -4.9(7) . . . . ? O12 Cd2 N4 C31 85.3(8) . . . . ? N3 Cd2 N4 C31 -143.9(7) . . . . ? O13 Cd2 N4 C31 126.5(7) . . . . ? C42 Cd2 N4 C31 110.1(7) . . . . ? Na2 Cd2 N4 C31 -13.9(8) . . . . ? O9 Cd2 N4 C30 115.7(6) . . . . ? O10 Cd2 N4 C30 178.1(6) . . . . ? O12 Cd2 N4 C30 -91.6(6) . . . . ? N3 Cd2 N4 C30 39.1(6) . . . . ? O13 Cd2 N4 C30 -50.5(6) . . . . ? C42 Cd2 N4 C30 -66.9(6) . . . . ? Na2 Cd2 N4 C30 169.1(5) . . . . ? O10 Cd2 O9 C26 -150.5(7) . . . . ? N4 Cd2 O9 C26 -86.7(7) . . . . ? O12 Cd2 O9 C26 113.9(7) . . . . ? N3 Cd2 O9 C26 -8.1(7) . . . . ? O13 Cd2 O9 C26 75.5(7) . . . . ? C42 Cd2 O9 C26 95.8(7) . . . . ? Na2 Cd2 O9 C26 -177.0(8) . . . . ? O10 Cd2 O9 Na2 26.5(2) . . . . ? N4 Cd2 O9 Na2 90.3(4) . . . . ? O12 Cd2 O9 Na2 -69.1(3) . . . . ? N3 Cd2 O9 Na2 168.9(3) . . . . ? O13 Cd2 O9 Na2 -107.5(3) . . . . ? C42 Cd2 O9 Na2 -87.2(3) . . . . ? O9 Cd2 O10 C37 152.2(7) . . . . ? N4 Cd2 O10 C37 9.7(7) . . . . ? O12 Cd2 O10 C37 -120.0(7) . . . . ? N3 Cd2 O10 C37 87.6(8) . . . . ? O13 Cd2 O10 C37 -76.2(8) . . . . ? C42 Cd2 O10 C37 -102.5(7) . . . . ? Na2 Cd2 O10 C37 178.5(8) . . . . ? O9 Cd2 O10 Na2 -26.3(2) . . . . ? N4 Cd2 O10 Na2 -168.8(3) . . . . ? O12 Cd2 O10 Na2 61.5(3) . . . . ? N3 Cd2 O10 Na2 -90.8(4) . . . . ? O13 Cd2 O10 Na2 105.4(3) . . . . ? C42 Cd2 O10 Na2 79.1(3) . . . . ? O9 Cd2 O12 C42 -139.1(6) . . . . ? O10 Cd2 O12 C42 142.9(6) . . . . ? N4 Cd2 O12 C42 58.9(7) . . . . ? N3 Cd2 O12 C42 -58.5(6) . . . . ? O13 Cd2 O12 C42 3.5(5) . . . . ? Na2 Cd2 O12 C42 -179.3(6) . . . . ? O9 Cd2 O13 C42 47.4(6) . . . . ? O10 Cd2 O13 C42 -63.1(6) . . . . ? N4 Cd2 O13 C42 -144.4(5) . . . . ? O12 Cd2 O13 C42 -3.6(5) . . . . ? N3 Cd2 O13 C42 127.6(5) . . . . ? Na2 Cd2 O13 C42 -7.0(6) . . . . ? O9 Cd2 O13 Na2 -126.3(4) . . . 1_545 ? O10 Cd2 O13 Na2 123.1(4) . . . 1_545 ? N4 Cd2 O13 Na2 41.9(5) . . . 1_545 ? O12 Cd2 O13 Na2 -177.3(6) . . . 1_545 ? N3 Cd2 O13 Na2 -46.1(5) . . . 1_545 ? C42 Cd2 O13 Na2 -173.7(8) . . . 1_545 ? Na2 Cd2 O13 Na2 179.2(4) . . . 1_545 ? C20 O8 C21 C22 -5.8(11) . . . . ? Na2 O8 C21 C22 167.3(6) . . . . ? C20 O8 C21 C26 174.2(7) . . . . ? Na2 O8 C21 C26 -12.8(8) . . . . ? O8 C21 C22 C23 -179.9(7) . . . . ? C26 C21 C22 C23 0.1(12) . . . . ? C21 C22 C23 C24 -1.9(13) . . . . ? C21 C22 C23 Br3 178.7(6) . . . . ? C22 C23 C24 C25 1.9(13) . . . . ? Br3 C23 C24 C25 -178.8(6) . . . . ? C23 C24 C25 C26 0.0(12) . . . . ? C23 C24 C25 C27 -179.7(7) . . . . ? Cd2 O9 C26 C25 9.3(12) . . . . ? Na2 O9 C26 C25 -166.7(6) . . . . ? Cd2 O9 C26 C21 -172.8(5) . . . . ? Na2 O9 C26 C21 11.1(11) . . . . ? C24 C25 C26 O9 176.2(7) . . . . ? C27 C25 C26 O9 -4.2(13) . . . . ? C24 C25 C26 C21 -1.7(11) . . . . ? C27 C25 C26 C21 178.0(7) . . . . ? O8 C21 C26 O9 3.6(10) . . . . ? C22 C21 C26 O9 -176.4(7) . . . . ? O8 C21 C26 C25 -178.3(6) . . . . ? C22 C21 C26 C25 1.6(11) . . . . ? C28 N3 C27 C25 178.7(8) . . . . ? Cd2 N3 C27 C25 -3.0(12) . . . . ? C24 C25 C27 N3 -179.4(8) . . . . ? C26 C25 C27 N3 1.0(13) . . . . ? C27 N3 C28 C29 -125.1(8) . . . . ? Cd2 N3 C28 C29 56.4(8) . . . . ? N3 C28 C29 C30 -72.2(10) . . . . ? C31 N4 C30 C29 121.5(8) . . . . ? Cd2 N4 C30 C29 -61.2(8) . . . . ? C28 C29 C30 N4 75.1(10) . . . . ? C30 N4 C31 C32 178.1(8) . . . . ? Cd2 N4 C31 C32 1.2(12) . . . . ? N4 C31 C32 C37 1.6(14) . . . . ? N4 C31 C32 C33 -179.7(8) . . . . ? C37 C32 C33 C34 -1.7(13) . . . . ? C31 C32 C33 C34 179.5(8) . . . . ? C32 C33 C34 C35 0.8(14) . . . . ? C32 C33 C34 Br4 179.4(7) . . . . ? C33 C34 C35 C36 -0.4(13) . . . . ? Br4 C34 C35 C36 -179.0(6) . . . . ? C38 O11 C36 C35 9.2(12) . . . . ? Na2 O11 C36 C35 -167.6(7) . . . . ? C38 O11 C36 C37 -171.2(8) . . . . ? Na2 O11 C36 C37 12.0(9) . . . . ? C34 C35 C36 O11 -179.5(8) . . . . ? C34 C35 C36 C37 1.0(13) . . . . ? Cd2 O10 C37 C32 -10.7(13) . . . . ? Na2 O10 C37 C32 167.2(7) . . . . ? Cd2 O10 C37 C36 171.8(6) . . . . ? Na2 O10 C37 C36 -10.3(12) . . . . ? C33 C32 C37 O10 -175.3(8) . . . . ? C31 C32 C37 O10 3.4(14) . . . . ? C33 C32 C37 C36 2.2(12) . . . . ? C31 C32 C37 C36 -179.2(8) . . . . ? O11 C36 C37 O10 -3.8(11) . . . . ? C35 C36 C37 O10 175.8(8) . . . . ? O11 C36 C37 C32 178.5(7) . . . . ? C35 C36 C37 C32 -1.9(13) . . . . ? C18 O3 Na1 O6 -16.8(9) . . . 1_565 ? Cd1 O3 Na1 O6 163.1(3) . . . 1_565 ? C18 O3 Na1 O7 115.7(7) . . . . ? Cd1 O3 Na1 O7 -64.4(3) . . . . ? C18 O3 Na1 O2 -153.6(7) . . . . ? Cd1 O3 Na1 O2 26.3(2) . . . . ? C18 O3 Na1 O1 -132.1(7) . . . . ? Cd1 O3 Na1 O1 47.8(4) . . . . ? C18 O3 Na1 O4 14.5(6) . . . . ? Cd1 O3 Na1 O4 -165.6(3) . . . . ? C18 O3 Na1 Cd1 -179.9(8) . . . . ? C7 O2 Na1 O6 14.0(9) . . . 1_565 ? Cd1 O2 Na1 O6 -161.4(3) . . . 1_565 ? C7 O2 Na1 O3 149.0(7) . . . . ? Cd1 O2 Na1 O3 -26.4(2) . . . . ? C7 O2 Na1 O7 -106.2(7) . . . . ? Cd1 O2 Na1 O7 78.4(3) . . . . ? C7 O2 Na1 O1 -12.6(7) . . . . ? Cd1 O2 Na1 O1 172.0(3) . . . . ? C7 O2 Na1 O4 134.9(7) . . . . ? Cd1 O2 Na1 O4 -40.5(4) . . . . ? C7 O2 Na1 Cd1 175.4(8) . . . . ? C2 O1 Na1 O6 -148.1(6) . . . 1_565 ? C1 O1 Na1 O6 27.5(8) . . . 1_565 ? C2 O1 Na1 O3 -11.2(7) . . . . ? C1 O1 Na1 O3 164.3(7) . . . . ? C2 O1 Na1 O7 105.1(6) . . . . ? C1 O1 Na1 O7 -79.4(8) . . . . ? C2 O1 Na1 O2 12.8(6) . . . . ? C1 O1 Na1 O2 -171.7(8) . . . . ? C2 O1 Na1 O4 -112.8(7) . . . . ? C1 O1 Na1 O4 62.7(9) . . . . ? C2 O1 Na1 Cd1 18.0(6) . . . . ? C1 O1 Na1 Cd1 -166.4(8) . . . . ? C17 O4 Na1 O6 143.9(6) . . . 1_565 ? C19 O4 Na1 O6 -26.9(7) . . . 1_565 ? C17 O4 Na1 O3 -13.0(5) . . . . ? C19 O4 Na1 O3 176.2(7) . . . . ? C17 O4 Na1 O7 -111.2(6) . . . . ? C19 O4 Na1 O7 78.0(7) . . . . ? C17 O4 Na1 O2 2.8(7) . . . . ? C19 O4 Na1 O2 -168.0(6) . . . . ? C17 O4 Na1 O1 108.6(7) . . . . ? C19 O4 Na1 O1 -62.2(8) . . . . ? C17 O4 Na1 Cd1 -22.4(5) . . . . ? C19 O4 Na1 Cd1 166.8(6) . . . . ? O2 Cd1 Na1 O6 73.9(9) . . . 1_565 ? O3 Cd1 Na1 O6 -64.8(9) . . . 1_565 ? O5 Cd1 Na1 O6 -173.1(9) . . . 1_565 ? N2 Cd1 Na1 O6 -53.6(9) . . . 1_565 ? N1 Cd1 Na1 O6 61.6(9) . . . 1_565 ? O6 Cd1 Na1 O6 -179.2(10) . . . 1_565 ? O2 Cd1 Na1 O3 138.6(3) . . . . ? O5 Cd1 Na1 O3 -108.3(3) . . . . ? N2 Cd1 Na1 O3 11.2(3) . . . . ? N1 Cd1 Na1 O3 126.4(3) . . . . ? O6 Cd1 Na1 O3 -114.4(3) . . . . ? O2 Cd1 Na1 O7 -101.9(3) . . . . ? O3 Cd1 Na1 O7 119.4(3) . . . . ? O5 Cd1 Na1 O7 11.2(2) . . . . ? N2 Cd1 Na1 O7 130.6(3) . . . . ? N1 Cd1 Na1 O7 -114.2(3) . . . . ? O6 Cd1 Na1 O7 5.0(3) . . . . ? O3 Cd1 Na1 O2 -138.6(3) . . . . ? O5 Cd1 Na1 O2 113.1(3) . . . . ? N2 Cd1 Na1 O2 -127.5(3) . . . . ? N1 Cd1 Na1 O2 -12.3(3) . . . . ? O6 Cd1 Na1 O2 106.9(3) . . . . ? O2 Cd1 Na1 O1 -7.0(3) . . . . ? O3 Cd1 Na1 O1 -145.7(3) . . . . ? O5 Cd1 Na1 O1 106.0(2) . . . . ? N2 Cd1 Na1 O1 -134.5(2) . . . . ? N1 Cd1 Na1 O1 -19.3(3) . . . . ? O6 Cd1 Na1 O1 99.9(2) . . . . ? O2 Cd1 Na1 O4 151.2(3) . . . . ? O3 Cd1 Na1 O4 12.5(3) . . . . ? O5 Cd1 Na1 O4 -95.8(2) . . . . ? N2 Cd1 Na1 O4 23.7(2) . . . . ? N1 Cd1 Na1 O4 138.9(2) . . . . ? O6 Cd1 Na1 O4 -101.9(2) . . . . ? C26 O9 Na2 O13 11.4(8) . . . 1_565 ? Cd2 O9 Na2 O13 -165.6(3) . . . 1_565 ? C26 O9 Na2 O14 -121.6(7) . . . . ? Cd2 O9 Na2 O14 61.5(3) . . . . ? C26 O9 Na2 O10 151.1(7) . . . . ? Cd2 O9 Na2 O10 -25.8(2) . . . . ? C26 O9 Na2 O8 -12.7(6) . . . . ? Cd2 O9 Na2 O8 170.3(3) . . . . ? C26 O9 Na2 O11 133.1(6) . . . . ? Cd2 O9 Na2 O11 -43.9(4) . . . . ? C26 O9 Na2 Cd2 177.0(8) . . . . ? C37 O10 Na2 O13 -12.9(9) . . . 1_565 ? Cd2 O10 Na2 O13 165.5(3) . . . 1_565 ? C37 O10 Na2 O9 -152.7(8) . . . . ? Cd2 O10 Na2 O9 25.7(2) . . . . ? C37 O10 Na2 O14 101.9(7) . . . . ? Cd2 O10 Na2 O14 -79.6(3) . . . . ? C37 O10 Na2 O8 -133.7(7) . . . . ? Cd2 O10 Na2 O8 44.7(4) . . . . ? C37 O10 Na2 O11 11.9(7) . . . . ? Cd2 O10 Na2 O11 -169.6(3) . . . . ? C37 O10 Na2 Cd2 -178.4(9) . . . . ? C21 O8 Na2 O13 -150.1(6) . . . 1_565 ? C20 O8 Na2 O13 22.2(7) . . . 1_565 ? C21 O8 Na2 O9 12.7(5) . . . . ? C20 O8 Na2 O9 -175.0(7) . . . . ? C21 O8 Na2 O14 107.3(5) . . . . ? C20 O8 Na2 O14 -80.5(7) . . . . ? C21 O8 Na2 O10 -8.5(7) . . . . ? C20 O8 Na2 O10 163.8(6) . . . . ? C21 O8 Na2 O11 -111.5(7) . . . . ? C20 O8 Na2 O11 60.7(8) . . . . ? C21 O8 Na2 Cd2 19.0(5) . . . . ? C20 O8 Na2 Cd2 -168.7(6) . . . . ? C36 O11 Na2 O13 150.8(6) . . . 1_565 ? C38 O11 Na2 O13 -25.7(7) . . . 1_565 ? C36 O11 Na2 O9 8.6(7) . . . . ? C38 O11 Na2 O9 -167.8(7) . . . . ? C36 O11 Na2 O14 -102.8(6) . . . . ? C38 O11 Na2 O14 80.8(7) . . . . ? C36 O11 Na2 O10 -11.6(5) . . . . ? C38 O11 Na2 O10 172.0(7) . . . . ? C36 O11 Na2 O8 112.2(6) . . . . ? C38 O11 Na2 O8 -64.2(8) . . . . ? C36 O11 Na2 Cd2 -18.4(6) . . . . ? C38 O11 Na2 Cd2 165.2(7) . . . . ? O9 Cd2 Na2 O13 69.3(12) . . . 1_565 ? O10 Cd2 Na2 O13 -70.3(12) . . . 1_565 ? N4 Cd2 Na2 O13 -57.0(12) . . . 1_565 ? O12 Cd2 Na2 O13 174.5(12) . . . 1_565 ? N3 Cd2 Na2 O13 56.0(12) . . . 1_565 ? O13 Cd2 Na2 O13 177.3(13) . . . 1_565 ? C42 Cd2 Na2 O13 174.1(12) . . . 1_565 ? O10 Cd2 Na2 O9 -139.6(4) . . . . ? N4 Cd2 Na2 O9 -126.3(3) . . . . ? O12 Cd2 Na2 O9 105.2(3) . . . . ? N3 Cd2 Na2 O9 -13.2(3) . . . . ? O13 Cd2 Na2 O9 108.1(3) . . . . ? C42 Cd2 Na2 O9 104.9(3) . . . . ? O9 Cd2 Na2 O14 -121.6(3) . . . . ? O10 Cd2 Na2 O14 98.9(3) . . . . ? N4 Cd2 Na2 O14 112.2(3) . . . . ? O12 Cd2 Na2 O14 -16.4(2) . . . . ? N3 Cd2 Na2 O14 -134.8(3) . . . . ? O13 Cd2 Na2 O14 -13.5(3) . . . . ? C42 Cd2 Na2 O14 -16.7(3) . . . . ? O9 Cd2 Na2 O10 139.6(4) . . . . ? N4 Cd2 Na2 O10 13.3(3) . . . . ? O12 Cd2 Na2 O10 -115.2(3) . . . . ? N3 Cd2 Na2 O10 126.3(3) . . . . ? O13 Cd2 Na2 O10 -112.4(3) . . . . ? C42 Cd2 Na2 O10 -115.6(3) . . . . ? O9 Cd2 Na2 O8 -8.6(3) . . . . ? O10 Cd2 Na2 O8 -148.1(3) . . . . ? N4 Cd2 Na2 O8 -134.8(2) . . . . ? O12 Cd2 Na2 O8 96.6(2) . . . . ? N3 Cd2 Na2 O8 -21.8(2) . . . . ? O13 Cd2 Na2 O8 99.5(2) . . . . ? C42 Cd2 Na2 O8 96.3(2) . . . . ? O9 Cd2 Na2 O11 148.7(3) . . . . ? O10 Cd2 Na2 O11 9.1(3) . . . . ? N4 Cd2 Na2 O11 22.4(3) . . . . ? O12 Cd2 Na2 O11 -106.1(2) . . . . ? N3 Cd2 Na2 O11 135.4(2) . . . . ? O13 Cd2 Na2 O11 -103.3(2) . . . . ? C42 Cd2 Na2 O11 -106.5(2) . . . . ? O6 Na1 O7 C43 -78.5(9) 1_565 . . . ? O3 Na1 O7 C43 136.4(9) . . . . ? O2 Na1 O7 C43 61.1(9) . . . . ? O1 Na1 O7 C43 0.7(9) . . . . ? O4 Na1 O7 C43 -161.1(9) . . . . ? Cd1 Na1 O7 C43 100.5(9) . . . . ? O13 Na2 O14 C44 78.1(7) 1_565 . . . ? O9 Na2 O14 C44 -134.5(7) . . . . ? O10 Na2 O14 C44 -60.0(7) . . . . ? O8 Na2 O14 C44 161.7(7) . . . . ? O11 Na2 O14 C44 0.0(7) . . . . ? Cd2 Na2 O14 C44 -99.8(7) . . . . ? Na1 O6 C40 O5 -174.0(6) 1_545 . . . ? Cd1 O6 C40 O5 0.0(8) . . . . ? Na1 O6 C40 C39 7.2(12) 1_545 . . . ? Cd1 O6 C40 C39 -178.8(7) . . . . ? Cd1 O5 C40 O6 0.0(9) . . . . ? Cd1 O5 C40 C39 178.9(6) . . . . ? Na2 O13 C42 O12 -179.6(6) 1_545 . . . ? Cd2 O13 C42 O12 6.1(9) . . . . ? Na2 O13 C42 C41 1.2(13) 1_545 . . . ? Cd2 O13 C42 C41 -173.1(8) . . . . ? Na2 O13 C42 Cd2 174.3(8) 1_545 . . . ? Cd2 O12 C42 O13 -6.9(10) . . . . ? Cd2 O12 C42 C41 172.3(7) . . . . ? O9 Cd2 C42 O13 -142.6(5) . . . . ? O10 Cd2 C42 O13 131.7(5) . . . . ? N4 Cd2 C42 O13 39.3(6) . . . . ? O12 Cd2 C42 O13 173.6(9) . . . . ? N3 Cd2 C42 O13 -55.3(5) . . . . ? Na2 Cd2 C42 O13 174.4(5) . . . . ? O9 Cd2 C42 O12 43.8(6) . . . . ? O10 Cd2 C42 O12 -41.9(6) . . . . ? N4 Cd2 C42 O12 -134.3(6) . . . . ? N3 Cd2 C42 O12 131.1(6) . . . . ? O13 Cd2 C42 O12 -173.6(9) . . . . ? Na2 Cd2 C42 O12 0.7(6) . . . . ? O9 Cd2 C42 C41 3(4) . . . . ? O10 Cd2 C42 C41 -83(4) . . . . ? N4 Cd2 C42 C41 -175(4) . . . . ? O12 Cd2 C42 C41 -41(4) . . . . ? N3 Cd2 C42 C41 90(4) . . . . ? O13 Cd2 C42 C41 145(4) . . . . ? Na2 Cd2 C42 C41 -40(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.029 _refine_diff_density_min -0.594 _refine_diff_density_rms 0.106 # Attachment 'CIF_Compound_2.CIF' data_complex-2 _database_code_depnum_ccdc_archive 'CCDC 687078' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H42 Br4 Cd3 N4 O12, C4 H10 O, 2(C H4 O)' _chemical_formula_sum 'C48 H60 Br4 Cd3 N4 O15' _chemical_formula_weight 1589.84 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.088(3) _cell_length_b 13.312(3) _cell_length_c 25.861(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.27(3) _cell_angle_gamma 90.00 _cell_volume 5726(2) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 11432 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.844 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3120 _exptl_absorpt_coefficient_mu 3.961 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.4761 _exptl_absorpt_correction_T_max 0.5698 _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 18431 _diffrn_reflns_av_R_equivalents 0.0629 _diffrn_reflns_av_sigmaI/netI 0.0996 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10074 _reflns_number_gt 6103 _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. ; _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^)+(0.0530P)^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 0.0072(2) _refine_ls_number_reflns 10074 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.1147 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_restrained_S_all 0.972 _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 Cd1 Cd 0.43047(3) -0.22190(4) 0.31092(2) 0.02828(14) Uani 1 1 d U . . Cd2 Cd 0.60885(3) 0.21375(4) 0.22543(2) 0.02935(15) Uani 1 1 d U . . Cd3 Cd 0.51020(3) 0.00799(4) 0.27312(2) 0.02657(14) Uani 1 1 d U . . Br1 Br 0.26138(5) 0.21038(6) 0.45277(3) 0.0459(2) Uani 1 1 d U . . Br2 Br 0.52430(5) -0.26819(6) 0.03243(3) 0.0463(2) Uani 1 1 d U . . Br1' Br 0.90083(5) -0.03395(6) 0.46557(4) 0.0550(3) Uani 1 1 d U . . Br2' Br 0.31807(5) -0.05168(7) -0.01024(3) 0.0499(2) Uani 1 1 d U . . N1 N 0.3106(3) -0.2068(4) 0.3340(2) 0.0289(14) Uani 1 1 d U . . N2 N 0.3719(4) -0.3157(4) 0.2391(3) 0.0347(15) Uani 1 1 d U . . N1' N 0.7475(4) 0.1969(4) 0.2440(2) 0.0340(15) Uani 1 1 d U . . N2' N 0.6103(3) 0.1994(4) 0.1384(2) 0.0316(14) Uani 1 1 d U . . O1 O 0.4581(3) 0.1399(3) 0.32704(18) 0.0335(12) Uani 1 1 d U . . O2 O 0.4195(3) -0.0512(3) 0.31599(17) 0.0270(11) Uani 1 1 d U . . O3 O 0.4985(3) -0.1587(3) 0.25368(18) 0.0282(11) Uani 1 1 d U . . O4 O 0.6098(3) -0.0774(3) 0.21489(18) 0.0324(12) Uani 1 1 d U . . O1' O 0.5963(3) -0.0073(3) 0.36855(18) 0.0367(12) Uani 1 1 d U . . O2' O 0.6238(3) 0.0990(3) 0.29019(18) 0.0302(11) Uani 1 1 d U . . O3' O 0.5019(3) 0.1069(3) 0.20098(17) 0.0300(11) Uani 1 1 d U . . O4' O 0.3747(3) -0.0043(3) 0.19717(17) 0.0285(11) Uani 1 1 d U . . C1 C 0.4904(5) 0.2384(6) 0.3385(4) 0.060(3) Uani 1 1 d U . . H1A H 0.4473 0.2853 0.3371 0.089 Uiso 1 1 calc R . . H1B H 0.5205 0.2568 0.3129 0.089 Uiso 1 1 calc R . . H1C H 0.5252 0.2392 0.3734 0.089 Uiso 1 1 calc R . . C2 C 0.4023(4) 0.1083(5) 0.3532(3) 0.0276(17) Uani 1 1 d U . . C3 C 0.3666(4) 0.1681(5) 0.3845(3) 0.0350(18) Uani 1 1 d U . . H3A H 0.3810 0.2354 0.3898 0.042 Uiso 1 1 calc R . . C4 C 0.3087(4) 0.1268(5) 0.4081(3) 0.0327(18) Uani 1 1 d U . . C5 C 0.2848(4) 0.0288(5) 0.3995(3) 0.0369(19) Uani 1 1 d U . . H5A H 0.2449 0.0030 0.4149 0.044 Uiso 1 1 calc R . . C6 C 0.3212(4) -0.0327(5) 0.3671(3) 0.0288(17) Uani 1 1 d U . . C7 C 0.3821(4) 0.0041(5) 0.3450(3) 0.0254(16) Uani 1 1 d U . . C8 C 0.2847(4) -0.1324(5) 0.3563(3) 0.0357(19) Uani 1 1 d U . . H8A H 0.2369 -0.1426 0.3669 0.043 Uiso 1 1 calc R . . C9 C 0.2588(4) -0.2969(5) 0.3239(3) 0.0359(18) Uani 1 1 d U . . H9A H 0.2091 -0.2835 0.3347 0.043 Uiso 1 1 calc R . . H9B H 0.2857 -0.3522 0.3453 0.043 Uiso 1 1 calc R . . C10 C 0.2397(4) -0.3270(5) 0.2662(3) 0.0387(19) Uani 1 1 d U . . H10A H 0.2267 -0.2668 0.2448 0.046 Uiso 1 1 calc R . . H10B H 0.1921 -0.3690 0.2594 0.046 Uiso 1 1 calc R . . C11 C 0.3071(4) -0.3838(5) 0.2475(3) 0.0372(19) Uani 1 1 d U . . H11A H 0.3301 -0.4339 0.2739 0.045 Uiso 1 1 calc R . . H11B H 0.2841 -0.4186 0.2145 0.045 Uiso 1 1 calc R . . C12 C 0.3915(4) -0.3228(5) 0.1946(3) 0.0303(17) Uani 1 1 d U . . H12A H 0.3637 -0.3704 0.1711 0.036 Uiso 1 1 calc R . . C13 C 0.4526(4) -0.2648(5) 0.1762(3) 0.0266(16) Uani 1 1 d U . . C14 C 0.4608(4) -0.2882(5) 0.1246(3) 0.0301(17) Uani 1 1 d U . . H14A H 0.4287 -0.3379 0.1051 0.036 Uiso 1 1 calc R . . C15 C 0.5146(4) -0.2393(5) 0.1030(3) 0.0281(17) Uani 1 1 d U . . C16 C 0.5662(4) -0.1671(5) 0.1312(3) 0.0312(17) Uani 1 1 d U . . H16A H 0.6036 -0.1348 0.1159 0.037 Uiso 1 1 calc R . . C17 C 0.5609(4) -0.1448(5) 0.1821(3) 0.0241(16) Uani 1 1 d U . . C18 C 0.5019(4) -0.1892(5) 0.2056(3) 0.0250(16) Uani 1 1 d U . . C19 C 0.6787(4) -0.0408(5) 0.1967(3) 0.040(2) Uani 1 1 d U . . H19A H 0.7086 0.0053 0.2224 0.060 Uiso 1 1 calc R . . H19B H 0.6608 -0.0071 0.1633 0.060 Uiso 1 1 calc R . . H19C H 0.7126 -0.0963 0.1925 0.060 Uiso 1 1 calc R . . C1' C 0.5775(4) -0.0445(6) 0.4168(3) 0.042(2) Uani 1 1 d U . . H1'A H 0.6046 -0.0043 0.4463 0.063 Uiso 1 1 calc R . . H1'B H 0.5949 -0.1130 0.4224 0.063 Uiso 1 1 calc R . . H1'C H 0.5205 -0.0409 0.4137 0.063 Uiso 1 1 calc R . . C2' C 0.6753(4) 0.0152(5) 0.3715(3) 0.0307(17) Uani 1 1 d U . . C3' C 0.7376(4) -0.0143(5) 0.4113(3) 0.0340(18) Uani 1 1 d U . . H3'A H 0.7280 -0.0520 0.4395 0.041 Uiso 1 1 calc R . . C4' C 0.8149(4) 0.0119(5) 0.4098(3) 0.0379(19) Uani 1 1 d U . . C5' C 0.8308(4) 0.0668(5) 0.3679(3) 0.0373(19) Uani 1 1 d U . . H5'A H 0.8835 0.0829 0.3672 0.045 Uiso 1 1 calc R . . C6' C 0.7664(4) 0.0983(5) 0.3262(3) 0.0323(18) Uani 1 1 d U . . C7' C 0.6877(4) 0.0735(5) 0.3274(3) 0.0273(16) Uani 1 1 d U . . C8' C 0.7915(4) 0.1562(5) 0.2854(3) 0.0340(18) Uani 1 1 d U . . H8'A H 0.8467 0.1648 0.2898 0.041 Uiso 1 1 calc R . . C9' C 0.7888(4) 0.2517(6) 0.2084(3) 0.040(2) Uani 1 1 d U . . H9'A H 0.8462 0.2397 0.2194 0.049 Uiso 1 1 calc R . . H9'B H 0.7797 0.3232 0.2112 0.049 Uiso 1 1 calc R . . C10' C 0.7584(4) 0.2183(5) 0.1498(3) 0.041(2) Uani 1 1 d U . . H10C H 0.7966 0.2413 0.1298 0.049 Uiso 1 1 calc R . . H10D H 0.7580 0.1455 0.1486 0.049 Uiso 1 1 calc R . . C11' C 0.6755(4) 0.2558(5) 0.1223(3) 0.0378(19) Uani 1 1 d U . . H11C H 0.6711 0.3264 0.1305 0.045 Uiso 1 1 calc R . . H11D H 0.6691 0.2498 0.0841 0.045 Uiso 1 1 calc R . . C12' C 0.5573(4) 0.1557(5) 0.1013(3) 0.0324(18) Uani 1 1 d U . . H12B H 0.5644 0.1637 0.0669 0.039 Uiso 1 1 calc R . . C13' C 0.4895(4) 0.0968(5) 0.1062(3) 0.0318(18) Uani 1 1 d U . . C14' C 0.4444(4) 0.0567(5) 0.0577(3) 0.0336(18) Uani 1 1 d U . . H14B H 0.4605 0.0697 0.0264 0.040 Uiso 1 1 calc R . . C15' C 0.3783(4) -0.0004(5) 0.0563(3) 0.0316(17) Uani 1 1 d U . . C16' C 0.3523(4) -0.0232(5) 0.1022(3) 0.0337(18) Uani 1 1 d U . . H16B H 0.3074 -0.0635 0.1006 0.040 Uiso 1 1 calc R . . C17' C 0.3942(4) 0.0147(5) 0.1496(3) 0.0270(16) Uani 1 1 d U . . C18' C 0.4635(4) 0.0759(5) 0.1536(3) 0.0243(16) Uani 1 1 d U . . C19' C 0.3080(4) -0.0682(5) 0.1967(3) 0.0334(18) Uani 1 1 d U . . H19D H 0.3005 -0.0753 0.2322 0.050 Uiso 1 1 calc R . . H19E H 0.3180 -0.1330 0.1832 0.050 Uiso 1 1 calc R . . H19F H 0.2605 -0.0397 0.1744 0.050 Uiso 1 1 calc R . . O5 O 0.5243(4) 0.3517(5) 0.2173(3) 0.060(2) Uani 1 1 d U . . O6 O 0.6330(4) 0.3661(4) 0.2740(3) 0.0625(19) Uani 1 1 d U . . O7 O 0.4529(3) -0.3849(4) 0.3599(2) 0.0446(13) Uani 1 1 d U . . O8 O 0.5446(3) -0.2677(4) 0.3684(2) 0.0444(14) Uani 1 1 d U . . C20 C 0.5488(6) 0.5078(6) 0.2623(4) 0.070(3) Uani 1 1 d U . . H20A H 0.5816 0.5290 0.2958 0.105 Uiso 1 1 calc R . . H20B H 0.4933 0.5090 0.2640 0.105 Uiso 1 1 calc R . . H20C H 0.5567 0.5525 0.2348 0.105 Uiso 1 1 calc R . . C21 C 0.5718(5) 0.4030(5) 0.2502(3) 0.0378(19) Uani 1 1 d U . . C22 C 0.5836(5) -0.4209(6) 0.4142(4) 0.064(3) Uani 1 1 d U . . H22A H 0.5570 -0.4632 0.4349 0.097 Uiso 1 1 calc R . . H22B H 0.6230 -0.3803 0.4375 0.097 Uiso 1 1 calc R . . H22C H 0.6095 -0.4618 0.3925 0.097 Uiso 1 1 calc R . . C23 C 0.5222(5) -0.3534(6) 0.3790(3) 0.043(2) Uani 1 1 d U . . C24 C 0.5386(8) 0.2043(10) 0.5133(5) 0.121(5) Uani 1 1 d U . . H24A H 0.5347 0.1893 0.5489 0.181 Uiso 1 1 calc R . . H24B H 0.5228 0.1465 0.4911 0.181 Uiso 1 1 calc R . . H24C H 0.5039 0.2597 0.4998 0.181 Uiso 1 1 calc R . . C25 C 0.6230(9) 0.2313(9) 0.5132(5) 0.123(5) Uani 1 1 d U . . H25B H 0.6387 0.2881 0.5368 0.147 Uiso 1 1 calc R . . H25A H 0.6574 0.1753 0.5278 0.147 Uiso 1 1 calc R . . C26 C 0.7202(9) 0.2686(10) 0.4646(6) 0.129(5) Uani 1 1 d U . . H26A H 0.7493 0.2055 0.4709 0.155 Uiso 1 1 calc R . . H26B H 0.7460 0.3164 0.4914 0.155 Uiso 1 1 calc R . . C27 C 0.7206(7) 0.3065(9) 0.4115(5) 0.104(4) Uani 1 1 d U . . H27A H 0.7751 0.3172 0.4087 0.156 Uiso 1 1 calc R . . H27B H 0.6916 0.3689 0.4056 0.156 Uiso 1 1 calc R . . H27C H 0.6953 0.2584 0.3853 0.156 Uiso 1 1 calc R . . O9 O 0.6363(5) 0.2538(6) 0.4673(3) 0.105(3) Uani 1 1 d U . . C28 C 0.4146(8) 0.3735(11) 0.0947(5) 0.134(5) Uani 1 1 d U . . H28A H 0.4643 0.3946 0.0868 0.201 Uiso 1 1 calc R . . H28B H 0.3711 0.3863 0.0647 0.201 Uiso 1 1 calc R . . H28C H 0.4171 0.3029 0.1026 0.201 Uiso 1 1 calc R . . O10 O 0.4022(4) 0.4261(5) 0.1380(3) 0.088(2) Uani 1 1 d U . . H10E H 0.4433 0.4246 0.1618 0.132 Uiso 1 1 calc R . . C29 C 0.3870(6) 0.4589(7) 0.4404(4) 0.081(3) Uani 1 1 d U . . H29A H 0.4413 0.4527 0.4608 0.121 Uiso 1 1 calc R . . H29B H 0.3538 0.4100 0.4522 0.121 Uiso 1 1 calc R . . H29C H 0.3673 0.5251 0.4449 0.121 Uiso 1 1 calc R . . O11 O 0.3851(4) 0.4427(4) 0.3865(2) 0.0633(17) Uani 1 1 d U . . H11E H 0.4018 0.4929 0.3741 0.095 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0267(3) 0.0281(3) 0.0294(3) 0.0019(2) 0.0053(2) -0.0006(2) Cd2 0.0274(3) 0.0269(3) 0.0334(3) -0.0004(2) 0.0063(2) -0.0022(2) Cd3 0.0243(3) 0.0278(3) 0.0268(3) -0.0009(2) 0.0042(2) -0.0034(2) Br1 0.0460(5) 0.0456(5) 0.0525(6) -0.0121(4) 0.0245(4) -0.0004(4) Br2 0.0634(6) 0.0491(5) 0.0260(4) -0.0041(4) 0.0090(4) -0.0102(4) Br1' 0.0371(5) 0.0581(5) 0.0566(6) 0.0057(4) -0.0164(4) 0.0018(4) Br2' 0.0524(6) 0.0626(5) 0.0306(5) -0.0087(4) 0.0012(4) -0.0142(4) N1 0.029(3) 0.028(3) 0.027(3) 0.004(3) 0.000(3) -0.002(3) N2 0.036(4) 0.027(3) 0.039(4) 0.003(3) 0.007(3) -0.002(3) N1' 0.035(3) 0.032(3) 0.038(4) -0.007(3) 0.013(3) -0.006(3) N2' 0.029(3) 0.034(3) 0.032(4) 0.002(3) 0.008(3) -0.004(3) O1 0.037(3) 0.030(3) 0.038(3) -0.004(2) 0.018(2) -0.007(2) O2 0.027(3) 0.029(2) 0.028(3) -0.001(2) 0.011(2) 0.000(2) O3 0.027(3) 0.030(2) 0.027(3) 0.001(2) 0.005(2) -0.005(2) O4 0.028(3) 0.036(3) 0.035(3) -0.007(2) 0.010(2) -0.010(2) O1' 0.031(3) 0.044(3) 0.032(3) 0.008(2) 0.002(2) -0.006(2) O2' 0.019(3) 0.034(3) 0.032(3) -0.003(2) -0.004(2) -0.004(2) O3' 0.029(3) 0.033(3) 0.027(3) 0.003(2) 0.003(2) -0.005(2) O4' 0.027(3) 0.034(3) 0.024(3) 0.003(2) 0.004(2) 0.003(2) C1 0.066(6) 0.046(5) 0.074(6) -0.010(4) 0.030(5) -0.020(4) C2 0.024(4) 0.031(4) 0.026(4) -0.004(3) 0.002(3) 0.006(3) C3 0.031(4) 0.035(4) 0.036(4) -0.007(3) 0.002(3) 0.000(3) C4 0.029(4) 0.035(4) 0.034(4) -0.003(3) 0.010(3) 0.008(3) C5 0.036(4) 0.041(4) 0.035(4) 0.004(3) 0.010(4) 0.000(3) C6 0.022(4) 0.028(4) 0.035(4) -0.001(3) 0.003(3) 0.008(3) C7 0.027(4) 0.030(4) 0.017(4) 0.003(3) 0.001(3) 0.000(3) C8 0.034(4) 0.038(4) 0.036(4) 0.000(4) 0.011(3) -0.006(3) C9 0.032(4) 0.037(4) 0.041(4) -0.002(3) 0.014(3) 0.002(3) C10 0.028(4) 0.034(4) 0.054(5) 0.002(4) 0.007(4) -0.010(3) C11 0.039(4) 0.037(4) 0.034(4) 0.005(3) 0.006(3) -0.001(3) C12 0.027(4) 0.025(3) 0.036(4) 0.002(3) 0.001(3) -0.001(3) C13 0.024(4) 0.025(3) 0.028(4) -0.002(3) 0.002(3) 0.002(3) C14 0.029(4) 0.026(4) 0.032(4) 0.003(3) 0.000(3) -0.002(3) C15 0.032(4) 0.030(4) 0.021(4) 0.003(3) 0.005(3) 0.003(3) C16 0.032(4) 0.028(4) 0.036(4) 0.003(3) 0.013(3) 0.002(3) C17 0.021(4) 0.021(3) 0.029(4) -0.004(3) 0.004(3) -0.001(3) C18 0.024(4) 0.023(3) 0.027(4) 0.001(3) 0.005(3) 0.003(3) C19 0.036(4) 0.041(4) 0.046(5) -0.010(4) 0.015(4) -0.004(3) C1' 0.040(4) 0.056(5) 0.030(4) 0.003(4) 0.010(4) 0.000(4) C2' 0.024(4) 0.032(4) 0.035(4) -0.004(3) 0.004(3) 0.002(3) C3' 0.030(4) 0.030(4) 0.037(4) 0.000(3) -0.003(3) 0.002(3) C4' 0.035(4) 0.033(4) 0.039(4) -0.002(4) -0.007(4) 0.007(3) C5' 0.024(4) 0.043(4) 0.042(5) -0.008(4) 0.001(4) -0.005(3) C6' 0.028(4) 0.030(4) 0.040(4) -0.005(3) 0.012(3) -0.004(3) C7' 0.032(4) 0.021(3) 0.028(4) -0.009(3) 0.005(3) -0.003(3) C8' 0.027(4) 0.034(4) 0.040(5) -0.009(4) 0.006(4) -0.007(3) C9' 0.031(4) 0.045(4) 0.046(5) -0.006(4) 0.008(4) -0.008(3) C10' 0.040(4) 0.043(4) 0.042(5) 0.001(4) 0.015(4) -0.014(4) C11' 0.037(4) 0.042(4) 0.035(4) 0.008(3) 0.010(3) -0.006(3) C12' 0.038(4) 0.032(4) 0.026(4) 0.008(3) 0.007(3) -0.001(3) C13' 0.034(4) 0.034(4) 0.025(4) 0.001(3) 0.001(3) -0.001(3) C14' 0.032(4) 0.036(4) 0.034(4) 0.005(3) 0.009(3) 0.003(3) C15' 0.032(4) 0.026(3) 0.033(4) -0.004(3) 0.000(3) 0.000(3) C16' 0.031(4) 0.031(4) 0.038(4) -0.001(3) 0.005(4) 0.001(3) C17' 0.025(4) 0.030(4) 0.027(4) 0.003(3) 0.008(3) 0.002(3) C18' 0.020(4) 0.026(3) 0.025(4) -0.002(3) 0.002(3) 0.001(3) C19' 0.028(4) 0.033(4) 0.037(4) 0.012(3) 0.002(3) -0.001(3) O5 0.042(4) 0.052(4) 0.072(5) -0.026(4) -0.008(4) 0.023(3) O6 0.054(4) 0.051(4) 0.073(5) -0.026(3) -0.003(3) 0.017(3) O7 0.039(3) 0.044(3) 0.048(3) 0.008(3) 0.003(3) -0.002(3) O8 0.035(3) 0.054(3) 0.040(3) 0.009(3) 0.002(2) 0.004(3) C20 0.078(6) 0.056(5) 0.079(6) -0.004(5) 0.027(5) 0.008(5) C21 0.036(4) 0.030(4) 0.047(5) 0.001(4) 0.011(4) 0.002(4) C22 0.051(5) 0.074(6) 0.065(6) 0.028(5) 0.006(4) 0.010(4) C23 0.044(5) 0.052(5) 0.034(4) 0.013(4) 0.014(4) 0.015(4) C24 0.118(8) 0.153(9) 0.108(8) 0.011(7) 0.060(7) -0.007(7) C25 0.158(9) 0.118(8) 0.089(8) 0.012(6) 0.021(7) -0.050(7) C26 0.113(8) 0.136(8) 0.135(9) -0.002(7) 0.020(7) -0.032(7) C27 0.084(7) 0.113(7) 0.127(8) -0.031(6) 0.049(6) -0.018(6) O9 0.099(6) 0.144(6) 0.075(5) -0.014(5) 0.029(4) -0.012(5) C28 0.119(8) 0.159(9) 0.128(9) 0.028(7) 0.038(7) 0.036(7) O10 0.056(4) 0.084(4) 0.115(6) -0.010(4) 0.000(4) 0.012(4) C29 0.076(6) 0.083(6) 0.082(7) 0.011(5) 0.016(5) -0.023(5) O11 0.068(4) 0.059(3) 0.058(4) -0.003(3) 0.004(3) -0.017(3) _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 Cd1 O3 2.246(4) . ? Cd1 O8 2.248(5) . ? Cd1 N1 2.270(6) . ? Cd1 N2 2.271(6) . ? Cd1 O2 2.287(4) . ? Cd1 O7 2.498(5) . ? Cd1 C23 2.712(7) . ? Cd2 O2' 2.238(4) . ? Cd2 N2' 2.265(6) . ? Cd2 O3' 2.287(4) . ? Cd2 O5 2.316(5) . ? Cd2 N1' 2.318(6) . ? Cd2 O6 2.371(6) . ? Cd2 C21 2.709(7) . ? Cd3 O2' 2.244(4) . ? Cd3 O2 2.246(4) . ? Cd3 O3' 2.261(4) . ? Cd3 O3 2.274(4) . ? Cd3 O1 2.528(4) . ? Cd3 O1' 2.575(5) . ? Br1 C4 1.912(7) . ? Br2 C15 1.909(7) . ? Br1' C4' 1.908(7) . ? Br2' C15' 1.915(7) . ? N1 C8 1.275(8) . ? N1 C9 1.477(8) . ? N2 C12 1.271(8) . ? N2 C11 1.486(8) . ? N1' C8' 1.279(9) . ? N1' C9' 1.476(9) . ? N2' C12' 1.295(8) . ? N2' C11' 1.481(8) . ? O1 C2 1.356(8) . ? O1 C1 1.427(8) . ? O2 C7 1.317(7) . ? O3 C18 1.323(7) . ? O4 C17 1.378(7) . ? O4 C19 1.449(8) . ? O1' C2' 1.368(8) . ? O1' C1' 1.444(8) . ? O2' C7' 1.323(8) . ? O3' C18' 1.316(7) . ? O4' C17' 1.371(8) . ? O4' C19' 1.420(7) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.376(9) . ? C2 C7 1.433(9) . ? C3 C4 1.389(9) . ? C3 H3A 0.9300 . ? C4 C5 1.370(9) . ? C5 C6 1.415(9) . ? C5 H5A 0.9300 . ? C6 C7 1.387(9) . ? C6 C8 1.465(9) . ? C8 H8A 0.9300 . ? C9 C10 1.508(10) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.545(9) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.464(9) . ? C12 H12A 0.9300 . ? C13 C14 1.410(9) . ? C13 C18 1.415(9) . ? C14 C15 1.347(9) . ? C14 H14A 0.9300 . ? C15 C16 1.393(9) . ? C16 C17 1.372(9) . ? C16 H16A 0.9300 . ? C17 C18 1.420(9) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C1' H1'A 0.9600 . ? C1' H1'B 0.9600 . ? C1' H1'C 0.9600 . ? C2' C3' 1.358(9) . ? C2' C7' 1.435(9) . ? C3' C4' 1.375(10) . ? C3' H3'A 0.9300 . ? C4' C5' 1.384(10) . ? C5' C6' 1.415(10) . ? C5' H5'A 0.9300 . ? C6' C7' 1.392(9) . ? C6' C8' 1.450(10) . ? C8' H8'A 0.9300 . ? C9' C10' 1.549(10) . ? C9' H9'A 0.9700 . ? C9' H9'B 0.9700 . ? C10' C11' 1.516(10) . ? C10' H10C 0.9700 . ? C10' H10D 0.9700 . ? C11' H11C 0.9700 . ? C11' H11D 0.9700 . ? C12' C13' 1.430(9) . ? C12' H12B 0.9300 . ? C13' C14' 1.417(9) . ? C13' C18' 1.424(9) . ? C14' C15' 1.355(9) . ? C14' H14B 0.9300 . ? C15' C16' 1.392(10) . ? C16' C17' 1.367(9) . ? C16' H16B 0.9300 . ? C17' C18' 1.421(9) . ? C19' H19D 0.9600 . ? C19' H19E 0.9600 . ? C19' H19F 0.9600 . ? O5 C21 1.237(9) . ? O6 C21 1.190(9) . ? O7 C23 1.247(9) . ? O8 C23 1.254(9) . ? C20 C21 1.503(10) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C22 C23 1.515(10) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C24 C25 1.487(15) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O9 1.294(12) . ? C25 H25B 0.9700 . ? C25 H25A 0.9700 . ? C26 O9 1.464(14) . ? C26 C27 1.465(15) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 O10 1.377(13) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? O10 H10E 0.8200 . ? C29 O11 1.402(11) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? O11 H11E 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 O3 Cd1 O8 92.03(17) . . ? O3 Cd1 N1 140.85(18) . . ? O8 Cd1 N1 123.24(19) . . ? O3 Cd1 N2 82.20(19) . . ? O8 Cd1 N2 123.0(2) . . ? N1 Cd1 N2 90.5(2) . . ? O3 Cd1 O2 74.17(15) . . ? O8 Cd1 O2 107.57(17) . . ? N1 Cd1 O2 78.81(17) . . ? N2 Cd1 O2 124.51(18) . . ? O3 Cd1 O7 128.16(16) . . ? O8 Cd1 O7 54.58(17) . . ? N1 Cd1 O7 89.17(18) . . ? N2 Cd1 O7 85.70(19) . . ? O2 Cd1 O7 147.07(16) . . ? O3 Cd1 C23 111.1(2) . . ? O8 Cd1 C23 27.3(2) . . ? N1 Cd1 C23 108.0(2) . . ? N2 Cd1 C23 104.9(2) . . ? O2 Cd1 C23 130.3(2) . . ? O7 Cd1 C23 27.3(2) . . ? O2' Cd2 N2' 131.37(18) . . ? O2' Cd2 O3' 74.26(15) . . ? N2' Cd2 O3' 82.11(18) . . ? O2' Cd2 O5 124.8(2) . . ? N2' Cd2 O5 97.2(2) . . ? O3' Cd2 O5 91.5(2) . . ? O2' Cd2 N1' 81.00(18) . . ? N2' Cd2 N1' 87.4(2) . . ? O3' Cd2 N1' 135.30(17) . . ? O5 Cd2 N1' 133.0(2) . . ? O2' Cd2 O6 102.2(2) . . ? N2' Cd2 O6 124.0(2) . . ? O3' Cd2 O6 135.15(19) . . ? O5 Cd2 O6 53.0(2) . . ? N1' Cd2 O6 85.9(2) . . ? O2' Cd2 C21 116.8(2) . . ? N2' Cd2 C21 111.7(2) . . ? O3' Cd2 C21 115.4(2) . . ? O5 Cd2 C21 27.1(2) . . ? N1' Cd2 C21 108.9(2) . . ? O6 Cd2 C21 26.0(2) . . ? O2' Cd3 O2 139.12(16) . . ? O2' Cd3 O3' 74.65(16) . . ? O2 Cd3 O3' 133.80(16) . . ? O2' Cd3 O3 126.75(16) . . ? O2 Cd3 O3 74.42(15) . . ? O3' Cd3 O3 113.59(16) . . ? O2' Cd3 O1 85.08(15) . . ? O2 Cd3 O1 66.49(15) . . ? O3' Cd3 O1 95.01(15) . . ? O3 Cd3 O1 140.88(15) . . ? O2' Cd3 O1' 64.91(15) . . ? O2 Cd3 O1' 78.84(15) . . ? O3' Cd3 O1' 138.63(15) . . ? O3 Cd3 O1' 97.85(15) . . ? O1 Cd3 O1' 73.87(15) . . ? C8 N1 C9 117.0(6) . . ? C8 N1 Cd1 128.0(5) . . ? C9 N1 Cd1 115.0(4) . . ? C12 N2 C11 116.5(6) . . ? C12 N2 Cd1 128.5(5) . . ? C11 N2 Cd1 114.7(5) . . ? C8' N1' C9' 117.3(6) . . ? C8' N1' Cd2 126.2(5) . . ? C9' N1' Cd2 115.8(5) . . ? C12' N2' C11' 117.5(6) . . ? C12' N2' Cd2 127.5(5) . . ? C11' N2' Cd2 114.7(4) . . ? C2 O1 C1 117.6(5) . . ? C2 O1 Cd3 115.9(4) . . ? C1 O1 Cd3 125.8(4) . . ? C7 O2 Cd3 124.5(4) . . ? C7 O2 Cd1 130.2(4) . . ? Cd3 O2 Cd1 104.18(17) . . ? C18 O3 Cd1 130.2(4) . . ? C18 O3 Cd3 119.2(4) . . ? Cd1 O3 Cd3 104.62(18) . . ? C17 O4 C19 116.3(5) . . ? C2' O1' C1' 116.1(5) . . ? C2' O1' Cd3 112.0(4) . . ? C1' O1' Cd3 131.5(4) . . ? C7' O2' Cd2 130.7(4) . . ? C7' O2' Cd3 122.5(4) . . ? Cd2 O2' Cd3 106.06(18) . . ? C18' O3' Cd3 120.6(4) . . ? C18' O3' Cd2 130.4(4) . . ? Cd3 O3' Cd2 103.86(18) . . ? C17' O4' C19' 117.6(5) . . ? 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 124.9(6) . . ? O1 C2 C7 113.6(6) . . ? C3 C2 C7 121.5(7) . . ? C2 C3 C4 119.1(7) . . ? C2 C3 H3A 120.4 . . ? C4 C3 H3A 120.4 . . ? C5 C4 C3 121.5(7) . . ? C5 C4 Br1 120.0(6) . . ? C3 C4 Br1 118.5(5) . . ? C4 C5 C6 119.5(7) . . ? C4 C5 H5A 120.3 . . ? C6 C5 H5A 120.3 . . ? C7 C6 C5 120.9(6) . . ? C7 C6 C8 124.6(6) . . ? C5 C6 C8 114.4(6) . . ? O2 C7 C6 123.1(6) . . ? O2 C7 C2 119.5(6) . . ? C6 C7 C2 117.4(6) . . ? N1 C8 C6 127.8(7) . . ? N1 C8 H8A 116.1 . . ? C6 C8 H8A 116.1 . . ? N1 C9 C10 112.0(6) . . ? N1 C9 H9A 109.2 . . ? C10 C9 H9A 109.2 . . ? N1 C9 H9B 109.2 . . ? C10 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? C9 C10 C11 115.6(6) . . ? C9 C10 H10A 108.4 . . ? C11 C10 H10A 108.4 . . ? C9 C10 H10B 108.4 . . ? C11 C10 H10B 108.4 . . ? H10A C10 H10B 107.4 . . ? N2 C11 C10 112.4(6) . . ? N2 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? N2 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? N2 C12 C13 127.6(7) . . ? N2 C12 H12A 116.2 . . ? C13 C12 H12A 116.2 . . ? C14 C13 C18 119.2(6) . . ? C14 C13 C12 115.2(6) . . ? C18 C13 C12 125.6(6) . . ? C15 C14 C13 120.8(6) . . ? C15 C14 H14A 119.6 . . ? C13 C14 H14A 119.6 . . ? C14 C15 C16 121.8(7) . . ? C14 C15 Br2 121.1(5) . . ? C16 C15 Br2 117.1(5) . . ? C17 C16 C15 118.5(6) . . ? C17 C16 H16A 120.7 . . ? C15 C16 H16A 120.7 . . ? C16 C17 O4 124.6(6) . . ? C16 C17 C18 122.0(6) . . ? O4 C17 C18 113.4(6) . . ? O3 C18 C13 125.0(6) . . ? O3 C18 C17 117.5(6) . . ? C13 C18 C17 117.4(6) . . ? 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 . . ? 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' 124.7(7) . . ? C3' C2' C7' 121.8(7) . . ? O1' C2' C7' 113.5(6) . . ? C2' C3' C4' 119.7(7) . . ? C2' C3' H3'A 120.2 . . ? C4' C3' H3'A 120.2 . . ? C3' C4' C5' 121.3(7) . . ? C3' C4' Br1' 118.3(6) . . ? C5' C4' Br1' 120.3(6) . . ? C4' C5' C6' 119.6(7) . . ? C4' C5' H5'A 120.2 . . ? C6' C5' H5'A 120.2 . . ? C7' C6' C5' 120.0(7) . . ? C7' C6' C8' 126.2(7) . . ? C5' C6' C8' 113.8(6) . . ? O2' C7' C6' 124.4(6) . . ? O2' C7' C2' 117.9(6) . . ? C6' C7' C2' 117.7(6) . . ? N1' C8' C6' 128.3(7) . . ? N1' C8' H8'A 115.9 . . ? C6' C8' H8'A 115.9 . . ? N1' C9' C10' 111.6(6) . . ? N1' C9' H9'A 109.3 . . ? C10' C9' H9'A 109.3 . . ? N1' C9' H9'B 109.3 . . ? C10' C9' H9'B 109.3 . . ? H9'A C9' H9'B 108.0 . . ? C11' C10' C9' 115.6(6) . . ? C11' C10' H10C 108.4 . . ? C9' C10' H10C 108.4 . . ? C11' C10' H10D 108.4 . . ? C9' C10' H10D 108.4 . . ? H10C C10' H10D 107.4 . . ? N2' C11' C10' 112.6(6) . . ? N2' C11' H11C 109.1 . . ? C10' C11' H11C 109.1 . . ? N2' C11' H11D 109.1 . . ? C10' C11' H11D 109.1 . . ? H11C C11' H11D 107.8 . . ? N2' C12' C13' 128.5(7) . . ? N2' C12' H12B 115.7 . . ? C13' C12' H12B 115.7 . . ? C14' C13' C18' 118.3(6) . . ? C14' C13' C12' 114.6(6) . . ? C18' C13' C12' 127.1(6) . . ? C15' C14' C13' 121.2(7) . . ? C15' C14' H14B 119.4 . . ? C13' C14' H14B 119.4 . . ? C14' C15' C16' 121.6(7) . . ? C14' C15' Br2' 119.9(6) . . ? C16' C15' Br2' 118.5(5) . . ? C17' C16' C15' 118.7(7) . . ? C17' C16' H16B 120.6 . . ? C15' C16' H16B 120.6 . . ? C16' C17' O4' 123.5(6) . . ? C16' C17' C18' 122.2(6) . . ? O4' C17' C18' 114.2(6) . . ? O3' C18' C17' 118.5(6) . . ? O3' C18' C13' 123.5(6) . . ? C17' C18' C13' 117.9(6) . . ? O4' C19' H19D 109.5 . . ? O4' C19' H19E 109.5 . . ? H19D C19' H19E 109.5 . . ? O4' C19' H19F 109.5 . . ? H19D C19' H19F 109.5 . . ? H19E C19' H19F 109.5 . . ? C21 O5 Cd2 94.5(5) . . ? C21 O6 Cd2 93.1(5) . . ? C23 O7 Cd1 85.9(4) . . ? C23 O8 Cd1 97.4(5) . . ? C21 C20 H20A 109.5 . . ? C21 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C21 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O6 C21 O5 119.2(7) . . ? O6 C21 C20 121.1(8) . . ? O5 C21 C20 119.6(8) . . ? O6 C21 Cd2 60.9(4) . . ? O5 C21 Cd2 58.4(4) . . ? C20 C21 Cd2 178.0(7) . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C23 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O7 C23 O8 122.0(7) . . ? O7 C23 C22 120.1(8) . . ? O8 C23 C22 117.8(8) . . ? O7 C23 Cd1 66.8(4) . . ? O8 C23 Cd1 55.3(4) . . ? C22 C23 Cd1 171.8(6) . . ? C25 C24 H24A 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C25 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O9 C25 C24 115.6(12) . . ? O9 C25 H25B 108.4 . . ? C24 C25 H25B 108.4 . . ? O9 C25 H25A 108.4 . . ? C24 C25 H25A 108.4 . . ? H25B C25 H25A 107.4 . . ? O9 C26 C27 107.8(11) . . ? O9 C26 H26A 110.1 . . ? C27 C26 H26A 110.1 . . ? O9 C26 H26B 110.1 . . ? C27 C26 H26B 110.1 . . ? H26A C26 H26B 108.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 O9 C26 117.1(11) . . ? O10 C28 H28A 109.5 . . ? O10 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? O10 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C28 O10 H10E 109.5 . . ? O11 C29 H29A 109.5 . . ? O11 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O11 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C29 O11 H11E 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.854 _refine_diff_density_min -0.871 _refine_diff_density_rms 0.156 # Attachment 'CIF_Compound_3.CIF' data_complex-3 _database_code_depnum_ccdc_archive 'CCDC 687079' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H40 Br4 Cd2 N4 O10, 2(H2 O)' _chemical_formula_sum 'C46 H44 Br4 Cd2 N4 O12' _chemical_formula_weight 1389.29 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' Cd Cd -0.8075 1.2024 '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 9.6620(19) _cell_length_b 11.470(2) _cell_length_c 12.405(3) _cell_angle_alpha 70.93(3) _cell_angle_beta 71.84(2) _cell_angle_gamma 71.28(3) _cell_volume 1197.3(5) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 4138 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.921 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 676 _exptl_absorpt_coefficient_mu 4.292 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.5468 _exptl_absorpt_correction_T_max 0.6269 _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 6590 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_sigmaI/netI 0.0522 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4208 _reflns_number_gt 3468 _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 0.0092(3) _refine_ls_number_reflns 4208 _refine_ls_number_parameters 306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.1257 _refine_ls_wR_factor_gt 0.1168 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.31027(4) 0.58077(4) 0.52252(4) 0.02134(16) Uani 1 1 d U . . Br1 Br 0.73878(11) 0.83684(10) -0.11468(9) 0.0983(5) Uani 1 1 d U . . Br2 Br -0.16831(8) 0.18821(7) 0.99169(6) 0.0413(2) Uani 1 1 d U . . N1 N 0.2326(5) 0.7510(5) 0.3702(4) 0.0229(11) Uani 1 1 d U . . N2 N 0.0510(5) 0.6290(5) 0.5545(4) 0.0220(11) Uani 1 1 d U . . O1 O 0.7698(4) 0.4471(4) 0.2547(4) 0.0254(9) Uani 1 1 d U . . O2 O 0.5076(4) 0.5431(4) 0.3727(4) 0.0239(9) Uani 1 1 d U . . O3 O 0.2709(4) 0.3856(4) 0.5552(4) 0.0269(10) Uani 1 1 d U . . O4 O 0.3496(5) 0.1539(4) 0.6795(4) 0.0320(11) Uani 1 1 d U . . C1 C 0.9063(6) 0.3843(6) 0.1879(6) 0.0277(14) Uani 1 1 d U . . H1A H 0.9482 0.3047 0.2369 0.042 Uiso 1 1 calc R . . H1B H 0.9764 0.4370 0.1585 0.042 Uiso 1 1 calc R . . H1C H 0.8858 0.3691 0.1234 0.042 Uiso 1 1 calc R . . C2 C 0.6935(6) 0.5637(6) 0.1984(5) 0.0249(13) Uani 1 1 d U . . C3 C 0.7492(7) 0.6289(7) 0.0878(6) 0.0362(17) Uani 1 1 d U . . H3A H 0.8443 0.5961 0.0459 0.043 Uiso 1 1 calc R . . C4 C 0.6609(8) 0.7458(7) 0.0384(6) 0.0424(19) Uani 1 1 d U . . C5 C 0.5187(7) 0.7923(7) 0.0984(6) 0.0380(17) Uani 1 1 d U . . H5A H 0.4602 0.8685 0.0629 0.046 Uiso 1 1 calc R . . C6 C 0.4602(6) 0.7267(6) 0.2123(5) 0.0239(13) Uani 1 1 d U . . C7 C 0.5483(6) 0.6108(6) 0.2667(5) 0.0231(13) Uani 1 1 d U . . C8 C 0.3074(6) 0.7859(6) 0.2648(5) 0.0246(13) Uani 1 1 d U . . H8A H 0.2580 0.8573 0.2164 0.030 Uiso 1 1 calc R . . C9 C 0.0835(6) 0.8215(6) 0.4067(5) 0.0235(13) Uani 1 1 d U . . C10 C 0.0299(7) 0.9507(6) 0.3564(6) 0.0294(14) Uani 1 1 d U . . H10A H 0.0925 0.9947 0.2943 0.035 Uiso 1 1 calc R . . C11 C -0.1161(7) 1.0133(6) 0.3989(6) 0.0311(15) Uani 1 1 d U . . H11A H -0.1514 1.0988 0.3640 0.037 Uiso 1 1 calc R . . C12 C -0.2096(7) 0.9504(6) 0.4921(6) 0.0315(15) Uani 1 1 d U . . H12A H -0.3075 0.9935 0.5198 0.038 Uiso 1 1 calc R . . C13 C -0.1585(6) 0.8235(6) 0.5445(6) 0.0261(14) Uani 1 1 d U . . H13A H -0.2219 0.7818 0.6080 0.031 Uiso 1 1 calc R . . C14 C -0.0129(6) 0.7574(6) 0.5029(5) 0.0230(13) Uani 1 1 d U . . C15 C -0.0323(6) 0.5516(6) 0.6193(5) 0.0232(13) Uani 1 1 d U . . H15A H -0.1355 0.5819 0.6269 0.028 Uiso 1 1 calc R . . C16 C 0.0227(6) 0.4218(6) 0.6808(5) 0.0243(13) Uani 1 1 d U . . C17 C -0.0792(7) 0.3708(6) 0.7809(6) 0.0270(14) Uani 1 1 d U . . H17A H -0.1772 0.4185 0.8004 0.032 Uiso 1 1 calc R . . C18 C -0.0350(7) 0.2515(6) 0.8496(6) 0.0301(15) Uani 1 1 d U . . C19 C 0.1092(7) 0.1732(6) 0.8190(6) 0.0295(14) Uani 1 1 d U . . H19A H 0.1377 0.0917 0.8656 0.035 Uiso 1 1 calc R . . C20 C 0.2067(7) 0.2204(6) 0.7188(6) 0.0278(14) Uani 1 1 d U . . C21 C 0.1709(6) 0.3480(6) 0.6455(5) 0.0223(13) Uani 1 1 d U . . C22 C 0.3952(8) 0.0285(6) 0.7492(7) 0.0398(17) Uani 1 1 d U . . H22A H 0.4967 -0.0094 0.7145 0.060 Uiso 1 1 calc R . . H22B H 0.3302 -0.0217 0.7533 0.060 Uiso 1 1 calc R . . H22C H 0.3893 0.0321 0.8268 0.060 Uiso 1 1 calc R . . O5 O 0.4285(5) 0.7366(4) 0.5287(4) 0.0314(10) Uani 1 1 d U . . H5B H 0.5048 0.7318 0.4759 0.038 Uiso 1 1 calc R . . C23 C 0.4642(8) 0.7360(7) 0.6313(7) 0.0400(17) Uani 1 1 d U . . H23A H 0.5102 0.8046 0.6147 0.060 Uiso 1 1 calc R . . H23B H 0.5326 0.6566 0.6569 0.060 Uiso 1 1 calc R . . H23C H 0.3741 0.7463 0.6919 0.060 Uiso 1 1 calc R . . O1W O 0.4039(8) 0.3729(7) 0.1198(7) 0.0177(16) Uiso 0.50 1 d P . . O1W' O 0.4945(8) 0.4532(7) 0.0905(6) 0.0149(15) Uiso 0.50 1 d P . . 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 Cd1 0.0140(2) 0.0169(2) 0.0231(3) 0.00193(18) -0.00044(16) -0.00135(16) Br1 0.0536(6) 0.0718(7) 0.0563(6) 0.0424(5) 0.0331(5) 0.0296(5) Br2 0.0425(4) 0.0335(4) 0.0345(4) 0.0023(3) 0.0068(3) -0.0178(3) N1 0.016(2) 0.018(3) 0.026(3) -0.001(2) 0.000(2) -0.0017(19) N2 0.015(2) 0.017(2) 0.024(3) 0.001(2) -0.0017(19) 0.0000(19) O1 0.018(2) 0.021(2) 0.025(2) -0.0006(17) 0.0002(17) 0.0016(16) O2 0.0166(19) 0.019(2) 0.025(2) 0.0019(17) -0.0002(16) -0.0015(16) O3 0.020(2) 0.021(2) 0.030(2) -0.0013(18) 0.0017(18) -0.0053(17) O4 0.028(2) 0.019(2) 0.038(3) -0.0008(19) -0.0040(19) -0.0004(18) C1 0.020(3) 0.025(3) 0.026(3) -0.003(3) 0.001(2) 0.000(2) C2 0.020(3) 0.021(3) 0.026(3) -0.005(3) -0.002(2) 0.001(2) C3 0.021(3) 0.034(4) 0.033(4) -0.001(3) 0.004(3) 0.002(3) C4 0.029(3) 0.036(4) 0.029(4) 0.012(3) 0.009(3) -0.001(3) C5 0.028(3) 0.031(4) 0.031(4) 0.008(3) 0.000(3) 0.002(3) C6 0.017(3) 0.021(3) 0.025(3) 0.002(3) -0.002(2) -0.004(2) C7 0.019(3) 0.021(3) 0.023(3) 0.000(2) -0.003(2) -0.006(2) C8 0.019(3) 0.020(3) 0.026(3) 0.000(2) -0.003(2) -0.002(2) C9 0.016(3) 0.021(3) 0.025(3) -0.003(2) -0.001(2) 0.000(2) C10 0.024(3) 0.021(3) 0.035(4) -0.001(3) -0.001(3) -0.008(2) C11 0.024(3) 0.019(3) 0.037(4) 0.001(3) -0.004(3) 0.001(2) C12 0.020(3) 0.028(3) 0.038(4) -0.006(3) -0.003(3) 0.001(2) C13 0.015(3) 0.024(3) 0.031(3) -0.003(3) 0.000(2) -0.003(2) C14 0.019(3) 0.018(3) 0.026(3) 0.000(2) -0.007(2) -0.001(2) C15 0.016(3) 0.025(3) 0.024(3) -0.003(3) -0.003(2) -0.004(2) C16 0.021(3) 0.021(3) 0.026(3) 0.001(2) -0.004(2) -0.007(2) C17 0.019(3) 0.027(3) 0.030(3) -0.002(3) -0.001(2) -0.008(2) C18 0.029(3) 0.024(3) 0.029(3) 0.000(3) 0.002(3) -0.011(3) C19 0.033(3) 0.019(3) 0.028(3) 0.004(3) -0.005(3) -0.007(3) C20 0.025(3) 0.019(3) 0.036(4) -0.002(3) -0.011(3) -0.002(2) C21 0.019(3) 0.022(3) 0.025(3) -0.005(2) -0.002(2) -0.008(2) C22 0.040(4) 0.020(3) 0.043(4) 0.000(3) -0.008(3) 0.005(3) O5 0.023(2) 0.026(2) 0.040(3) -0.008(2) -0.0023(19) -0.0042(18) C23 0.031(3) 0.039(4) 0.048(4) -0.020(3) -0.002(3) -0.004(3) _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 Cd1 O2 2.250(4) . ? Cd1 O3 2.275(4) . ? Cd1 N2 2.318(5) . ? Cd1 O2 2.328(4) 2_666 ? Cd1 N1 2.340(5) . ? Cd1 O5 2.441(4) . ? Cd1 O1 2.567(4) 2_666 ? Br1 C4 1.892(6) . ? Br2 C18 1.909(6) . ? N1 C8 1.284(8) . ? N1 C9 1.421(7) . ? N2 C15 1.292(7) . ? N2 C14 1.417(7) . ? O1 C2 1.377(7) . ? O1 C1 1.429(7) . ? O1 Cd1 2.567(4) 2_666 ? O2 C7 1.302(7) . ? O2 Cd1 2.328(4) 2_666 ? O3 C21 1.285(7) . ? O4 C20 1.369(7) . ? O4 C22 1.424(8) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.363(9) . ? C2 C7 1.431(8) . ? C3 C4 1.399(9) . ? C3 H3A 0.9300 . ? C4 C5 1.370(9) . ? C5 C6 1.401(9) . ? C5 H5A 0.9300 . ? C6 C7 1.411(8) . ? C6 C8 1.453(8) . ? C8 H8A 0.9300 . ? C9 C10 1.399(9) . ? C9 C14 1.417(8) . ? C10 C11 1.384(9) . ? C10 H10A 0.9300 . ? C11 C12 1.377(9) . ? C11 H11A 0.9300 . ? C12 C13 1.380(9) . ? C12 H12A 0.9300 . ? C13 C14 1.392(8) . ? C13 H13A 0.9300 . ? C15 C16 1.444(8) . ? C15 H15A 0.9300 . ? C16 C17 1.410(8) . ? C16 C21 1.425(8) . ? C17 C18 1.367(9) . ? C17 H17A 0.9300 . ? C18 C19 1.408(9) . ? C19 C20 1.372(9) . ? C19 H19A 0.9300 . ? C20 C21 1.446(8) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? O5 C23 1.416(9) . ? O5 H5B 0.8200 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? O1W O1W' 1.359(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 Cd1 O3 90.71(15) . . ? O2 Cd1 N2 136.33(17) . . ? O3 Cd1 N2 78.78(16) . . ? O2 Cd1 O2 80.39(16) . 2_666 ? O3 Cd1 O2 80.48(15) . 2_666 ? N2 Cd1 O2 137.38(15) . 2_666 ? O2 Cd1 N1 79.85(16) . . ? O3 Cd1 N1 121.47(17) . . ? N2 Cd1 N1 70.62(16) . . ? O2 Cd1 N1 150.44(15) 2_666 . ? O2 Cd1 O5 84.92(15) . . ? O3 Cd1 O5 157.37(15) . . ? N2 Cd1 O5 119.07(16) . . ? O2 Cd1 O5 76.90(14) 2_666 . ? N1 Cd1 O5 79.64(16) . . ? O2 Cd1 O1 143.91(13) . 2_666 ? O3 Cd1 O1 87.69(15) . 2_666 ? N2 Cd1 O1 78.52(15) . 2_666 ? O2 Cd1 O1 63.78(13) 2_666 2_666 ? N1 Cd1 O1 130.53(15) . 2_666 ? O5 Cd1 O1 82.97(15) . 2_666 ? C8 N1 C9 119.7(5) . . ? C8 N1 Cd1 128.4(4) . . ? C9 N1 Cd1 111.9(4) . . ? C15 N2 C14 121.3(5) . . ? C15 N2 Cd1 125.0(4) . . ? C14 N2 Cd1 113.6(3) . . ? C2 O1 C1 117.7(5) . . ? C2 O1 Cd1 110.3(3) . 2_666 ? C1 O1 Cd1 128.1(3) . 2_666 ? C7 O2 Cd1 132.6(4) . . ? C7 O2 Cd1 119.3(3) . 2_666 ? Cd1 O2 Cd1 99.61(16) . 2_666 ? C21 O3 Cd1 118.6(4) . . ? C20 O4 C22 116.1(5) . . ? 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 123.7(5) . . ? C3 C2 C7 122.5(5) . . ? O1 C2 C7 113.8(5) . . ? C2 C3 C4 118.9(6) . . ? C2 C3 H3A 120.5 . . ? C4 C3 H3A 120.5 . . ? C5 C4 C3 120.7(6) . . ? C5 C4 Br1 120.4(5) . . ? C3 C4 Br1 118.9(5) . . ? C4 C5 C6 121.0(6) . . ? C4 C5 H5A 119.5 . . ? C6 C5 H5A 119.5 . . ? C5 C6 C7 119.8(6) . . ? C5 C6 C8 115.2(5) . . ? C7 C6 C8 125.0(5) . . ? O2 C7 C6 125.4(5) . . ? O2 C7 C2 117.7(5) . . ? C6 C7 C2 116.9(5) . . ? N1 C8 C6 127.5(6) . . ? N1 C8 H8A 116.3 . . ? C6 C8 H8A 116.3 . . ? C10 C9 C14 118.9(5) . . ? C10 C9 N1 123.7(5) . . ? C14 C9 N1 117.3(5) . . ? C11 C10 C9 120.1(6) . . ? C11 C10 H10A 119.9 . . ? C9 C10 H10A 119.9 . . ? C12 C11 C10 120.8(6) . . ? C12 C11 H11A 119.6 . . ? C10 C11 H11A 119.6 . . ? C11 C12 C13 120.2(6) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C12 C13 C14 120.5(6) . . ? C12 C13 H13A 119.8 . . ? C14 C13 H13A 119.8 . . ? C13 C14 C9 119.6(5) . . ? C13 C14 N2 124.3(5) . . ? C9 C14 N2 116.1(5) . . ? N2 C15 C16 125.0(5) . . ? N2 C15 H15A 117.5 . . ? C16 C15 H15A 117.5 . . ? C17 C16 C21 120.9(5) . . ? C17 C16 C15 115.8(5) . . ? C21 C16 C15 123.2(5) . . ? C18 C17 C16 120.4(6) . . ? C18 C17 H17A 119.8 . . ? C16 C17 H17A 119.8 . . ? C17 C18 C19 121.5(6) . . ? C17 C18 Br2 120.2(5) . . ? C19 C18 Br2 118.3(5) . . ? C20 C19 C18 118.3(6) . . ? C20 C19 H19A 120.9 . . ? C18 C19 H19A 120.9 . . ? O4 C20 C19 123.9(6) . . ? O4 C20 C21 112.7(5) . . ? C19 C20 C21 123.4(6) . . ? O3 C21 C16 125.4(5) . . ? O3 C21 C20 119.1(5) . . ? C16 C21 C20 115.4(5) . . ? 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 . . ? C23 O5 Cd1 122.9(4) . . ? C23 O5 H5B 109.5 . . ? Cd1 O5 H5B 104.4 . . ? O5 C23 H23A 109.5 . . ? O5 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O5 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.212 _refine_diff_density_min -1.638 _refine_diff_density_rms 0.148