# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Xiaoju Li' 'Xiaofang Guo' 'Zhenlan Fang' 'Xiulan Weng' 'Shen Lin' _publ_contact_author_name 'Ruihu Wang' _publ_contact_author_email ruihu@fjirsm.ac.cn data_complex1 _database_code_depnum_ccdc_archive 'CCDC 831808' #TrackingRef 'complex-1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; poly(tricadmium bis(1,2-bis(imidazol-1'-yl)ethane) (1,4- bis((pyridinium-4-carboxylate)methyl)benzene) (u-Br)tetrabromide bis(N,N-Dimethylformamide)) ; _chemical_melting_point ? _chemical_formula_moiety C42H50Br6Cd3N12O6 _chemical_formula_sum 'C21 H25 Br3 Cd1.50 N6 O3' _chemical_formula_weight 817.80 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 8.031(2) _cell_length_b 8.682(2) _cell_length_c 19.335(5) _cell_angle_alpha 98.961(6) _cell_angle_beta 93.476(11) _cell_angle_gamma 99.983(7) _cell_volume 1306.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3578 _cell_measurement_theta_min 2.1414 _cell_measurement_theta_max 27.5205 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.079 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 788 _exptl_absorpt_coefficient_mu 5.856 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.255 _exptl_absorpt_correction_T_max 0.415 _exptl_absorpt_process_details 'CrystalClear (Rigaku/MSC Inc., 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10228 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 27.52 _reflns_number_total 5612 _reflns_number_gt 4837 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0371P)^2^+0.1246P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5612 _refine_ls_number_parameters 319 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0351 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0721 _refine_ls_wR_factor_gt 0.0685 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.049 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.5000 0.5000 0.5000 0.02634(8) Uani 1 2 d S . . Cd2 Cd 0.58420(3) 0.59703(3) 0.276858(11) 0.03003(7) Uani 1 1 d . . . Br1 Br 0.71042(4) 0.47850(4) 0.379574(16) 0.03561(9) Uani 1 1 d . . . Br2 Br 0.59574(5) 0.89822(4) 0.318864(18) 0.04080(10) Uani 1 1 d . . . Br3 Br 0.74566(5) 0.58842(5) 0.16587(2) 0.05246(11) Uani 1 1 d . . . O1 O 0.3097(3) 0.4906(3) 0.25711(11) 0.0367(5) Uani 1 1 d . . . O2 O 0.4142(3) 0.2762(3) 0.21565(13) 0.0466(6) Uani 1 1 d . . . O3 O 0.0719(4) 0.8217(4) 0.02050(15) 0.0695(9) Uani 1 1 d . . . N1 N 0.3584(3) -0.3137(3) 0.46543(12) 0.0274(5) Uani 1 1 d . . . N2 N 0.1809(3) -0.2071(3) 0.40515(12) 0.0256(5) Uani 1 1 d . . . N3 N 0.2873(3) 0.3102(3) 0.43074(13) 0.0288(6) Uani 1 1 d . . . N4 N 0.1500(3) 0.1004(3) 0.35796(12) 0.0256(5) Uani 1 1 d . . . N5 N -0.2076(3) 0.0932(3) 0.16414(12) 0.0241(5) Uani 1 1 d . . . N6 N 0.2017(4) 0.6401(3) 0.06351(15) 0.0435(7) Uani 1 1 d . . . C1 C 0.2605(4) -0.3297(3) 0.40687(15) 0.0273(6) Uani 1 1 d . . . H1 H 0.2477 -0.4182 0.3700 0.033 Uiso 1 1 calc R . . C2 C 0.3400(4) -0.1707(3) 0.50372(15) 0.0317(7) Uani 1 1 d . . . H2 H 0.3953 -0.1261 0.5490 0.038 Uiso 1 1 calc R . . C3 C 0.2321(4) -0.1037(3) 0.46745(15) 0.0309(7) Uani 1 1 d . . . H3 H 0.1980 -0.0051 0.4819 0.037 Uiso 1 1 calc R . . C4 C 0.0603(4) -0.1902(3) 0.34809(16) 0.0324(7) Uani 1 1 d . . . H4A H -0.0481 -0.1753 0.3676 0.039 Uiso 1 1 calc R . . H4B H 0.0373 -0.2897 0.3134 0.039 Uiso 1 1 calc R . . C5 C 0.3021(4) 0.1927(3) 0.38108(15) 0.0262(6) Uani 1 1 d . . . H5 H 0.4065 0.1750 0.3637 0.031 Uiso 1 1 calc R . . C6 C 0.1165(4) 0.2927(4) 0.44045(17) 0.0350(7) Uani 1 1 d . . . H6 H 0.0669 0.3604 0.4733 0.042 Uiso 1 1 calc R . . C7 C 0.0308(4) 0.1634(4) 0.39551(16) 0.0324(7) Uani 1 1 d . . . H7 H -0.0881 0.1243 0.3910 0.039 Uiso 1 1 calc R . . C8 C 0.1216(4) -0.0526(3) 0.31051(15) 0.0316(7) Uani 1 1 d . . . H8A H 0.2289 -0.0678 0.2900 0.038 Uiso 1 1 calc R . . H8B H 0.0363 -0.0517 0.2715 0.038 Uiso 1 1 calc R . . C9 C 0.2964(4) 0.3473(4) 0.22699(14) 0.0291(7) Uani 1 1 d . . . C10 C 0.1163(4) 0.2591(3) 0.20423(14) 0.0253(6) Uani 1 1 d . . . C11 C 0.0844(4) 0.1341(4) 0.14776(15) 0.0309(7) Uani 1 1 d . . . H11 H 0.1756 0.1046 0.1229 0.037 Uiso 1 1 calc R . . C12 C -0.0767(4) 0.0538(4) 0.12804(15) 0.0317(7) Uani 1 1 d . . . H12 H -0.0978 -0.0302 0.0889 0.038 Uiso 1 1 calc R . . C13 C -0.3811(4) -0.0024(4) 0.14420(15) 0.0291(6) Uani 1 1 d . . . H13A H -0.4608 0.0404 0.1758 0.035 Uiso 1 1 calc R . . H13B H -0.3808 -0.1132 0.1506 0.035 Uiso 1 1 calc R . . C14 C -0.4423(4) -0.0007(3) 0.06905(15) 0.0255(6) Uani 1 1 d . . . C15 C -0.4426(4) -0.1312(4) 0.01771(15) 0.0307(7) Uani 1 1 d . . . H15 H -0.4027 -0.2212 0.0298 0.037 Uiso 1 1 calc R . . C16 C -0.5009(4) -0.1309(4) -0.05131(15) 0.0301(7) Uani 1 1 d . . . H16 H -0.5019 -0.2209 -0.0863 0.036 Uiso 1 1 calc R . . C17 C -0.1801(4) 0.2140(4) 0.21855(15) 0.0298(7) Uani 1 1 d . . . H17 H -0.2729 0.2407 0.2431 0.036 Uiso 1 1 calc R . . C18 C -0.0205(4) 0.2988(4) 0.23890(15) 0.0291(7) Uani 1 1 d . . . H18 H -0.0031 0.3852 0.2769 0.035 Uiso 1 1 calc R . . C19 C 0.2765(6) 0.5001(5) 0.0487(3) 0.0682(13) Uani 1 1 d . . . H19A H 0.2593 0.4589 -0.0019 0.102 Uiso 1 1 calc R . . H19B H 0.2225 0.4190 0.0744 0.102 Uiso 1 1 calc R . . H19C H 0.3984 0.5273 0.0635 0.102 Uiso 1 1 calc R . . C20 C 0.2088(6) 0.7167(5) 0.1364(2) 0.0614(11) Uani 1 1 d . . . H20A H 0.1483 0.8060 0.1391 0.092 Uiso 1 1 calc R . . H20B H 0.3276 0.7557 0.1549 0.092 Uiso 1 1 calc R . . H20C H 0.1554 0.6401 0.1644 0.092 Uiso 1 1 calc R . . C21 C 0.1350(5) 0.7030(5) 0.0124(2) 0.0513(10) Uani 1 1 d . . . H4 H 0.139(5) 0.645(5) -0.034(2) 0.052(11) Uiso 1 1 d . . . 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 0.02618(18) 0.02188(15) 0.02964(16) 0.00273(12) -0.00461(13) 0.00471(13) Cd2 0.02655(14) 0.03326(13) 0.02866(12) 0.00521(9) 0.00036(9) 0.00180(10) Br1 0.0360(2) 0.04624(19) 0.02755(16) 0.01146(13) 0.00515(13) 0.01028(16) Br2 0.0441(2) 0.03371(17) 0.04169(19) 0.00010(14) 0.00325(16) 0.00508(15) Br3 0.0598(3) 0.0634(3) 0.0418(2) 0.01615(18) 0.02199(19) 0.0198(2) O1 0.0291(13) 0.0348(12) 0.0391(12) -0.0049(10) -0.0012(10) -0.0026(10) O2 0.0241(13) 0.0569(16) 0.0527(15) -0.0083(12) -0.0002(11) 0.0075(12) O3 0.092(2) 0.074(2) 0.0570(18) 0.0188(15) 0.0126(17) 0.0485(19) N1 0.0318(15) 0.0274(12) 0.0246(12) 0.0063(10) 0.0009(11) 0.0085(11) N2 0.0275(14) 0.0237(12) 0.0251(12) 0.0051(10) -0.0002(10) 0.0037(10) N3 0.0266(15) 0.0257(12) 0.0322(13) 0.0024(10) -0.0034(11) 0.0041(11) N4 0.0269(15) 0.0253(12) 0.0233(12) 0.0044(10) -0.0025(10) 0.0024(11) N5 0.0212(13) 0.0291(12) 0.0205(11) 0.0042(9) -0.0009(10) 0.0010(10) N6 0.0440(18) 0.0451(17) 0.0442(17) 0.0101(14) 0.0085(14) 0.0121(14) C1 0.0332(18) 0.0224(13) 0.0263(14) 0.0032(11) 0.0028(13) 0.0058(13) C2 0.044(2) 0.0292(15) 0.0207(14) 0.0002(12) -0.0033(13) 0.0090(14) C3 0.041(2) 0.0278(15) 0.0245(14) 0.0014(12) 0.0040(13) 0.0101(14) C4 0.0305(18) 0.0278(15) 0.0360(17) 0.0078(13) -0.0114(14) 0.0004(13) C5 0.0240(16) 0.0279(14) 0.0259(14) 0.0073(12) -0.0005(12) 0.0012(13) C6 0.0283(18) 0.0351(17) 0.0407(18) 0.0014(14) 0.0030(14) 0.0079(14) C7 0.0216(17) 0.0361(17) 0.0385(17) 0.0068(14) -0.0010(13) 0.0035(14) C8 0.0402(19) 0.0289(15) 0.0222(14) 0.0019(12) -0.0077(13) 0.0029(14) C9 0.0266(17) 0.0413(17) 0.0165(13) 0.0032(12) -0.0005(12) 0.0005(14) C10 0.0249(16) 0.0290(14) 0.0213(13) 0.0048(11) -0.0009(12) 0.0036(13) C11 0.0246(17) 0.0382(17) 0.0268(15) -0.0031(13) 0.0033(13) 0.0043(14) C12 0.0292(19) 0.0381(17) 0.0226(14) -0.0063(13) -0.0001(13) 0.0031(14) C13 0.0255(17) 0.0357(16) 0.0244(14) 0.0065(12) 0.0006(12) 0.0009(13) C14 0.0180(15) 0.0306(15) 0.0247(14) 0.0029(12) 0.0004(11) -0.0024(12) C15 0.0320(18) 0.0294(15) 0.0303(15) 0.0043(12) -0.0029(13) 0.0072(13) C16 0.0302(18) 0.0293(15) 0.0283(15) -0.0010(12) -0.0006(13) 0.0052(13) C17 0.0290(18) 0.0338(16) 0.0261(15) 0.0001(12) 0.0040(13) 0.0081(14) C18 0.0264(17) 0.0301(15) 0.0269(15) -0.0052(12) 0.0010(12) 0.0039(13) C19 0.068(3) 0.060(3) 0.083(3) 0.015(2) 0.005(3) 0.027(2) C20 0.065(3) 0.075(3) 0.044(2) 0.011(2) 0.007(2) 0.010(2) C21 0.056(3) 0.061(2) 0.040(2) 0.0059(19) 0.0081(19) 0.020(2) _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 N1 2.289(2) 2_656 ? Cd1 N1 2.289(2) 1_565 ? Cd1 N3 2.342(2) 2_666 ? Cd1 N3 2.342(2) . ? Cd1 Br1 2.9602(7) 2_666 ? Cd1 Br1 2.9602(7) . ? Cd2 O1 2.223(2) . ? Cd2 Br3 2.5716(7) . ? Cd2 Br2 2.5983(7) . ? Cd2 Br1 2.6048(6) . ? O1 C9 1.272(4) . ? O2 C9 1.229(4) . ? O3 C21 1.219(5) . ? N1 C1 1.313(4) . ? N1 C2 1.379(3) . ? N1 Cd1 2.289(2) 1_545 ? N2 C1 1.337(3) . ? N2 C3 1.379(4) . ? N2 C4 1.466(4) . ? N3 C5 1.314(4) . ? N3 C6 1.381(4) . ? N4 C5 1.347(4) . ? N4 C7 1.373(4) . ? N4 C8 1.466(4) . ? N5 C17 1.343(3) . ? N5 C12 1.360(4) . ? N5 C13 1.488(4) . ? N6 C21 1.329(5) . ? N6 C19 1.445(5) . ? N6 C20 1.455(5) . ? C1 H1 0.9500 . ? C2 C3 1.345(4) . ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? C4 C8 1.519(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5 0.9500 . ? C6 C7 1.358(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.518(4) . ? C10 C18 1.387(4) . ? C10 C11 1.392(4) . ? C11 C12 1.360(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.508(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.384(4) . ? C14 C16 1.384(4) 2_455 ? C15 C16 1.388(4) . ? C15 H15 0.9500 . ? C16 C14 1.384(4) 2_455 ? C16 H16 0.9500 . ? C17 C18 1.364(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H4 0.96(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cd1 N1 180.00(11) 2_656 1_565 ? N1 Cd1 N3 86.46(9) 2_656 2_666 ? N1 Cd1 N3 93.54(9) 1_565 2_666 ? N1 Cd1 N3 93.54(9) 2_656 . ? N1 Cd1 N3 86.46(9) 1_565 . ? N3 Cd1 N3 180.0 2_666 . ? N1 Cd1 Br1 95.95(6) 2_656 2_666 ? N1 Cd1 Br1 84.05(6) 1_565 2_666 ? N3 Cd1 Br1 88.13(7) 2_666 2_666 ? N3 Cd1 Br1 91.87(7) . 2_666 ? N1 Cd1 Br1 84.05(6) 2_656 . ? N1 Cd1 Br1 95.95(6) 1_565 . ? N3 Cd1 Br1 91.87(7) 2_666 . ? N3 Cd1 Br1 88.13(7) . . ? Br1 Cd1 Br1 180.0 2_666 . ? O1 Cd2 Br3 114.39(6) . . ? O1 Cd2 Br2 105.40(6) . . ? Br3 Cd2 Br2 103.616(16) . . ? O1 Cd2 Br1 107.69(6) . . ? Br3 Cd2 Br1 116.34(2) . . ? Br2 Cd2 Br1 108.670(19) . . ? Cd2 Br1 Cd1 110.98(2) . . ? C9 O1 Cd2 108.05(19) . . ? C1 N1 C2 105.0(2) . . ? C1 N1 Cd1 126.32(18) . 1_545 ? C2 N1 Cd1 128.27(19) . 1_545 ? C1 N2 C3 106.7(2) . . ? C1 N2 C4 125.8(2) . . ? C3 N2 C4 127.5(2) . . ? C5 N3 C6 106.0(3) . . ? C5 N3 Cd1 129.2(2) . . ? C6 N3 Cd1 124.44(19) . . ? C5 N4 C7 107.2(2) . . ? C5 N4 C8 125.9(3) . . ? C7 N4 C8 126.2(3) . . ? C17 N5 C12 120.5(3) . . ? C17 N5 C13 120.2(2) . . ? C12 N5 C13 119.3(2) . . ? C21 N6 C19 121.6(3) . . ? C21 N6 C20 120.2(3) . . ? C19 N6 C20 118.1(3) . . ? N1 C1 N2 112.2(2) . . ? N1 C1 H1 123.9 . . ? N2 C1 H1 123.9 . . ? C3 C2 N1 110.0(3) . . ? C3 C2 H2 125.0 . . ? N1 C2 H2 125.0 . . ? C2 C3 N2 106.1(2) . . ? C2 C3 H3 126.9 . . ? N2 C3 H3 126.9 . . ? N2 C4 C8 113.9(3) . . ? N2 C4 H4A 108.8 . . ? C8 C4 H4A 108.8 . . ? N2 C4 H4B 108.8 . . ? C8 C4 H4B 108.8 . . ? H4A C4 H4B 107.7 . . ? N3 C5 N4 111.3(3) . . ? N3 C5 H5 124.4 . . ? N4 C5 H5 124.4 . . ? C7 C6 N3 109.1(3) . . ? C7 C6 H6 125.4 . . ? N3 C6 H6 125.4 . . ? C6 C7 N4 106.4(3) . . ? C6 C7 H7 126.8 . . ? N4 C7 H7 126.8 . . ? N4 C8 C4 112.0(2) . . ? N4 C8 H8A 109.2 . . ? C4 C8 H8A 109.2 . . ? N4 C8 H8B 109.2 . . ? C4 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? O2 C9 O1 126.1(3) . . ? O2 C9 C10 118.5(3) . . ? O1 C9 C10 115.4(3) . . ? C18 C10 C11 118.0(3) . . ? C18 C10 C9 121.6(2) . . ? C11 C10 C9 120.4(3) . . ? C12 C11 C10 120.3(3) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? N5 C12 C11 120.2(3) . . ? N5 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? N5 C13 C14 112.1(2) . . ? N5 C13 H13A 109.2 . . ? C14 C13 H13A 109.2 . . ? N5 C13 H13B 109.2 . . ? C14 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? C15 C14 C16 119.8(3) . 2_455 ? C15 C14 C13 120.1(3) . . ? C16 C14 C13 120.1(3) 2_455 . ? C14 C15 C16 120.2(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C14 C16 C15 119.9(3) 2_455 . ? C14 C16 H16 120.0 2_455 . ? C15 C16 H16 120.0 . . ? N5 C17 C18 120.7(3) . . ? N5 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C17 C18 C10 120.2(3) . . ? C17 C18 H18 119.9 . . ? C10 C18 H18 119.9 . . ? N6 C19 H19A 109.5 . . ? N6 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N6 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N6 C20 H20A 109.5 . . ? N6 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N6 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O3 C21 N6 125.6(4) . . ? O3 C21 H4 121(2) . . ? N6 C21 H4 114(2) . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 0.676 _refine_diff_density_min -0.764 _refine_diff_density_rms 0.090 # Attachment 'complex-2.CIF' data_complex2 _database_code_depnum_ccdc_archive 'CCDC 831809' #TrackingRef 'complex-2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ;'poly(Dicadmium bis(1,4-bis(imidazol-1'-yl)butane)bis(u- bromide)dibromide)' ; _chemical_melting_point ? _chemical_formula_moiety C20H28Br4Cd2N8 _chemical_formula_sum 'C20 H28 Br4 Cd2 N8 O0' _chemical_formula_weight 924.94 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/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 16.592(5) _cell_length_b 10.452(3) _cell_length_c 16.770(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.420(7) _cell_angle_gamma 90.00 _cell_volume 2908.1(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6156 _cell_measurement_theta_min 3.1162 _cell_measurement_theta_max 27.4758 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.113 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 6.982 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5680 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku/MSC Inc., 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22109 _diffrn_reflns_av_R_equivalents 0.0371 _diffrn_reflns_av_sigmaI/netI 0.0342 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 27.49 _reflns_number_total 6503 _reflns_number_gt 5023 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0405P)^2^+0.4958P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6503 _refine_ls_number_parameters 309 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0825 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _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 0.5000 -0.29892(5) -0.2500 0.04954(14) Uani 1 2 d S . . Cd2 Cd 0.5000 0.08240(4) -0.2500 0.03718(12) Uani 1 2 d S . . Cd3 Cd 0.0000 0.42031(4) 0.2500 0.03610(11) Uani 1 2 d S . . Cd4 Cd 0.0000 0.80205(4) 0.2500 0.04534(13) Uani 1 2 d S . . Br1 Br 0.53070(3) -0.41317(5) -0.11781(4) 0.06572(17) Uani 1 1 d . . . Br2 Br 0.61837(3) -0.14233(5) -0.28304(3) 0.05368(14) Uani 1 1 d . . . Br3 Br 0.06025(3) 0.63804(4) 0.35373(3) 0.04426(12) Uani 1 1 d . . . Br4 Br 0.11056(3) 0.93067(5) 0.18036(3) 0.05399(14) Uani 1 1 d . . . N1 N 0.39529(19) 0.2216(3) -0.2273(2) 0.0394(8) Uani 1 1 d . . . N2 N 0.3158(2) 0.3772(3) -0.1870(2) 0.0412(8) Uani 1 1 d . . . N3 N 0.2204(2) 0.5218(4) 0.1141(2) 0.0456(9) Uani 1 1 d . . . N4 N 0.1192(2) 0.4414(3) 0.1829(2) 0.0418(9) Uani 1 1 d . . . N5 N 0.5475(2) 0.0624(4) -0.1240(2) 0.0420(9) Uani 1 1 d . . . N6 N 0.6108(2) -0.0110(4) -0.0182(2) 0.0431(9) Uani 1 1 d . . . N7 N 0.9161(2) 0.1196(3) 0.0793(2) 0.0393(8) Uani 1 1 d . . . N8 N 0.9598(2) 0.2828(3) 0.1504(2) 0.0427(9) Uani 1 1 d . . . C1 C 0.3927(3) 0.3342(4) -0.1928(3) 0.0447(11) Uani 1 1 d . . . H1 H 0.4387 0.3798 -0.1742 0.054 Uiso 1 1 calc R . . C2 C 0.3166(2) 0.1907(4) -0.2448(3) 0.0423(10) Uani 1 1 d . . . H2 H 0.2994 0.1146 -0.2708 0.051 Uiso 1 1 calc R . . C3 C 0.2676(3) 0.2855(4) -0.2194(3) 0.0440(10) Uani 1 1 d . . . H3 H 0.2105 0.2875 -0.2234 0.053 Uiso 1 1 calc R . . C4 C 0.2894(3) 0.4960(4) -0.1494(3) 0.0538(12) Uani 1 1 d . . . H4A H 0.2350 0.5183 -0.1695 0.065 Uiso 1 1 calc R . . H4B H 0.3265 0.5659 -0.1645 0.065 Uiso 1 1 calc R . . C5 C 0.2871(3) 0.4855(4) -0.0577(3) 0.0520(12) Uani 1 1 d . . . H5A H 0.2518 0.4134 -0.0423 0.062 Uiso 1 1 calc R . . H5B H 0.3420 0.4677 -0.0370 0.062 Uiso 1 1 calc R . . C6 C 0.2562(3) 0.6067(4) -0.0213(3) 0.0577(14) Uani 1 1 d . . . H6A H 0.1980 0.6147 -0.0338 0.069 Uiso 1 1 calc R . . H6B H 0.2841 0.6801 -0.0462 0.069 Uiso 1 1 calc R . . C7 C 0.2678(3) 0.6143(5) 0.0686(3) 0.0589(14) Uani 1 1 d . . . H7A H 0.3256 0.6009 0.0812 0.071 Uiso 1 1 calc R . . H7B H 0.2534 0.7016 0.0865 0.071 Uiso 1 1 calc R . . C8 C 0.1461(3) 0.5410(4) 0.1434(3) 0.0457(11) Uani 1 1 d . . . H8 H 0.1164 0.6180 0.1363 0.055 Uiso 1 1 calc R . . C9 C 0.2418(3) 0.4000(5) 0.1357(3) 0.0611(15) Uani 1 1 d . . . H9 H 0.2907 0.3574 0.1234 0.073 Uiso 1 1 calc R . . C10 C 0.1798(3) 0.3524(5) 0.1779(3) 0.0559(13) Uani 1 1 d . . . H10 H 0.1783 0.2693 0.2009 0.067 Uiso 1 1 calc R . . C11 C 0.5822(3) -0.0386(4) -0.0911(3) 0.0456(11) Uani 1 1 d . . . H11 H 0.5864 -0.1200 -0.1160 0.055 Uiso 1 1 calc R . . C12 C 0.5544(3) 0.1587(5) -0.0689(3) 0.0480(11) Uani 1 1 d . . . H12 H 0.5351 0.2435 -0.0758 0.058 Uiso 1 1 calc R . . C13 C 0.5929(3) 0.1144(5) -0.0033(3) 0.0504(12) Uani 1 1 d . . . H13 H 0.6052 0.1612 0.0438 0.060 Uiso 1 1 calc R . . C14 C 0.6531(3) -0.1038(5) 0.0342(3) 0.0546(13) Uani 1 1 d . . . H14A H 0.6315 -0.1904 0.0234 0.065 Uiso 1 1 calc R . . H14B H 0.6411 -0.0827 0.0904 0.065 Uiso 1 1 calc R . . C15 C 0.7436(3) -0.1065(4) 0.0239(3) 0.0518(12) Uani 1 1 d . . . H15A H 0.7662 -0.1779 0.0557 0.062 Uiso 1 1 calc R . . H15B H 0.7558 -0.1232 -0.0329 0.062 Uiso 1 1 calc R . . C16 C 0.7840(3) 0.0158(4) 0.0489(3) 0.0531(12) Uani 1 1 d . . . H16A H 0.7607 0.0451 0.1000 0.064 Uiso 1 1 calc R . . H16B H 0.7732 0.0825 0.0083 0.064 Uiso 1 1 calc R . . C17 C 0.8753(3) -0.0009(4) 0.0591(3) 0.0551(13) Uani 1 1 d . . . H17A H 0.8860 -0.0643 0.1018 0.066 Uiso 1 1 calc R . . H17B H 0.8980 -0.0350 0.0090 0.066 Uiso 1 1 calc R . . C18 C 0.9239(3) 0.1696(4) 0.1522(3) 0.0448(11) Uani 1 1 d . . . H18 H 0.9058 0.1290 0.1995 0.054 Uiso 1 1 calc R . . C19 C 0.9493(3) 0.2036(5) 0.0275(3) 0.0479(11) Uani 1 1 d . . . H19 H 0.9527 0.1942 -0.0287 0.058 Uiso 1 1 calc R . . C20 C 0.9767(3) 0.3031(5) 0.0713(3) 0.0515(12) Uani 1 1 d . . . H20 H 1.0035 0.3761 0.0506 0.062 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 0.0559(3) 0.0426(3) 0.0500(3) 0.000 -0.0043(2) 0.000 Cd2 0.0339(2) 0.0478(3) 0.0298(3) 0.000 -0.00227(18) 0.000 Cd3 0.0314(2) 0.0432(2) 0.0338(3) 0.000 0.00408(18) 0.000 Cd4 0.0464(3) 0.0435(3) 0.0462(3) 0.000 0.0049(2) 0.000 Br1 0.0621(3) 0.0641(3) 0.0707(4) 0.0217(3) -0.0190(3) -0.0108(3) Br2 0.0639(3) 0.0528(3) 0.0444(3) 0.0011(2) 0.0059(2) -0.0109(2) Br3 0.0423(3) 0.0458(3) 0.0447(3) 0.0022(2) 0.0024(2) 0.00000(19) Br4 0.0576(3) 0.0540(3) 0.0505(3) -0.0017(2) 0.0080(2) -0.0112(2) N1 0.0362(19) 0.041(2) 0.041(2) -0.0021(16) -0.0007(16) 0.0036(15) N2 0.045(2) 0.042(2) 0.037(2) 0.0017(16) 0.0049(17) 0.0067(16) N3 0.040(2) 0.050(2) 0.046(2) -0.0074(18) 0.0146(17) -0.0067(17) N4 0.036(2) 0.047(2) 0.043(2) -0.0062(17) 0.0090(16) -0.0022(15) N5 0.042(2) 0.053(2) 0.031(2) 0.0049(17) -0.0063(16) -0.0084(16) N6 0.040(2) 0.053(2) 0.036(2) 0.0042(17) -0.0059(17) -0.0116(16) N7 0.038(2) 0.040(2) 0.039(2) -0.0058(16) -0.0069(16) -0.0005(15) N8 0.050(2) 0.043(2) 0.035(2) -0.0030(16) 0.0007(17) -0.0040(16) C1 0.038(2) 0.051(3) 0.045(3) -0.002(2) 0.003(2) -0.0027(19) C2 0.039(2) 0.046(3) 0.042(3) -0.006(2) -0.007(2) -0.0013(19) C3 0.033(2) 0.054(3) 0.046(3) 0.002(2) -0.0017(19) -0.0005(19) C4 0.059(3) 0.041(3) 0.062(3) -0.003(2) 0.009(2) 0.009(2) C5 0.064(3) 0.042(3) 0.051(3) -0.002(2) 0.008(2) 0.005(2) C6 0.063(3) 0.042(3) 0.069(4) -0.001(2) 0.020(3) -0.002(2) C7 0.059(3) 0.055(3) 0.062(4) -0.009(2) 0.021(3) -0.014(2) C8 0.041(3) 0.047(3) 0.049(3) -0.009(2) 0.007(2) -0.001(2) C9 0.046(3) 0.065(3) 0.073(4) 0.002(3) 0.021(3) 0.014(2) C10 0.049(3) 0.054(3) 0.064(4) 0.007(3) 0.015(2) 0.010(2) C11 0.052(3) 0.047(3) 0.037(3) 0.001(2) -0.010(2) -0.007(2) C12 0.053(3) 0.049(3) 0.042(3) -0.006(2) -0.002(2) -0.003(2) C13 0.052(3) 0.056(3) 0.043(3) -0.008(2) -0.004(2) -0.009(2) C14 0.055(3) 0.061(3) 0.048(3) 0.017(2) -0.014(2) -0.016(2) C15 0.061(3) 0.045(3) 0.050(3) 0.001(2) -0.009(2) -0.002(2) C16 0.051(3) 0.043(3) 0.066(3) -0.006(2) 0.004(2) -0.005(2) C17 0.061(3) 0.044(3) 0.060(3) -0.006(2) -0.010(3) 0.006(2) C18 0.046(3) 0.050(3) 0.039(3) 0.004(2) 0.001(2) -0.003(2) C19 0.055(3) 0.058(3) 0.031(3) -0.002(2) 0.001(2) -0.004(2) C20 0.061(3) 0.055(3) 0.039(3) 0.004(2) 0.004(2) -0.015(2) _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 Br1 2.5658(9) 2_654 ? Cd1 Br1 2.5658(9) . ? Cd1 Br2 2.6190(8) . ? Cd1 Br2 2.6190(8) 2_654 ? Cd2 N5 2.259(4) 2_654 ? Cd2 N5 2.259(4) . ? Cd2 N1 2.300(3) . ? Cd2 N1 2.300(3) 2_654 ? Cd2 Br2 3.1140(9) 2_654 ? Cd2 Br2 3.1140(9) . ? Cd3 N4 2.293(3) 2 ? Cd3 N4 2.293(3) . ? Cd3 N8 2.298(4) 2_655 ? Cd3 N8 2.298(4) 1_455 ? Cd3 Br3 3.0297(9) . ? Cd3 Br3 3.0297(9) 2 ? Cd4 Br4 2.5628(7) 2 ? Cd4 Br4 2.5628(7) . ? Cd4 Br3 2.6341(8) 2 ? Cd4 Br3 2.6341(8) . ? N1 C1 1.312(5) . ? N1 C2 1.374(5) . ? N2 C1 1.357(5) . ? N2 C3 1.358(5) . ? N2 C4 1.462(5) . ? N3 C8 1.346(5) . ? N3 C9 1.370(6) . ? N3 C7 1.463(6) . ? N4 C8 1.314(5) . ? N4 C10 1.374(6) . ? N5 C11 1.321(5) . ? N5 C12 1.370(6) . ? N6 C11 1.340(5) . ? N6 C13 1.368(6) . ? N6 C14 1.482(6) . ? N7 C18 1.334(6) . ? N7 C19 1.355(5) . ? N7 C17 1.469(5) . ? N8 C18 1.326(5) . ? N8 C20 1.375(6) . ? N8 Cd3 2.298(4) 1_655 ? C2 C3 1.352(6) . ? C4 C5 1.542(7) . ? C5 C6 1.497(6) . ? C6 C7 1.522(7) . ? C9 C10 1.347(7) . ? C12 C13 1.350(6) . ? C14 C15 1.512(7) . ? C15 C16 1.501(6) . ? C16 C17 1.534(6) . ? C19 C20 1.351(6) . ? 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 Br1 Cd1 Br1 124.53(4) 2_654 . ? Br1 Cd1 Br2 104.63(2) 2_654 . ? Br1 Cd1 Br2 109.22(2) . . ? Br1 Cd1 Br2 109.22(2) 2_654 2_654 ? Br1 Cd1 Br2 104.63(2) . 2_654 ? Br2 Cd1 Br2 102.64(4) . 2_654 ? N5 Cd2 N5 169.37(19) 2_654 . ? N5 Cd2 N1 87.43(12) 2_654 . ? N5 Cd2 N1 99.33(13) . . ? N5 Cd2 N1 99.33(13) 2_654 2_654 ? N5 Cd2 N1 87.43(12) . 2_654 ? N1 Cd2 N1 101.50(17) . 2_654 ? N5 Cd2 Br2 83.14(10) 2_654 2_654 ? N5 Cd2 Br2 88.84(9) . 2_654 ? N1 Cd2 Br2 88.26(9) . 2_654 ? N1 Cd2 Br2 169.99(9) 2_654 2_654 ? N5 Cd2 Br2 88.84(9) 2_654 . ? N5 Cd2 Br2 83.14(10) . . ? N1 Cd2 Br2 169.99(9) . . ? N1 Cd2 Br2 88.26(9) 2_654 . ? Br2 Cd2 Br2 82.08(3) 2_654 . ? N4 Cd3 N4 168.96(18) 2 . ? N4 Cd3 N8 87.13(12) 2 2_655 ? N4 Cd3 N8 99.81(13) . 2_655 ? N4 Cd3 N8 99.81(13) 2 1_455 ? N4 Cd3 N8 87.13(12) . 1_455 ? N8 Cd3 N8 102.57(18) 2_655 1_455 ? N4 Cd3 Br3 85.87(10) 2 . ? N4 Cd3 Br3 85.85(9) . . ? N8 Cd3 Br3 87.70(9) 2_655 . ? N8 Cd3 Br3 168.42(9) 1_455 . ? N4 Cd3 Br3 85.85(9) 2 2 ? N4 Cd3 Br3 85.87(10) . 2 ? N8 Cd3 Br3 168.42(9) 2_655 2 ? N8 Cd3 Br3 87.70(9) 1_455 2 ? Br3 Cd3 Br3 82.62(3) . 2 ? Br4 Cd4 Br4 116.72(4) 2 . ? Br4 Cd4 Br3 111.89(2) 2 2 ? Br4 Cd4 Br3 108.05(2) . 2 ? Br4 Cd4 Br3 108.05(2) 2 . ? Br4 Cd4 Br3 111.89(2) . . ? Br3 Cd4 Br3 98.80(3) 2 . ? Cd1 Br2 Cd2 87.64(3) . . ? Cd4 Br3 Cd3 89.29(3) . . ? C1 N1 C2 105.8(4) . . ? C1 N1 Cd2 131.9(3) . . ? C2 N1 Cd2 122.2(3) . . ? C1 N2 C3 106.8(4) . . ? C1 N2 C4 126.6(4) . . ? C3 N2 C4 126.5(4) . . ? C8 N3 C9 106.1(4) . . ? C8 N3 C7 126.1(4) . . ? C9 N3 C7 127.8(4) . . ? C8 N4 C10 104.7(4) . . ? C8 N4 Cd3 128.4(3) . . ? C10 N4 Cd3 126.8(3) . . ? C11 N5 C12 105.7(4) . . ? C11 N5 Cd2 127.7(3) . . ? C12 N5 Cd2 126.1(3) . . ? C11 N6 C13 107.2(4) . . ? C11 N6 C14 124.3(4) . . ? C13 N6 C14 128.4(4) . . ? C18 N7 C19 107.3(4) . . ? C18 N7 C17 126.1(4) . . ? C19 N7 C17 126.6(4) . . ? C18 N8 C20 104.7(4) . . ? C18 N8 Cd3 132.1(3) . 1_655 ? C20 N8 Cd3 123.0(3) . 1_655 ? N1 C1 N2 111.2(4) . . ? C3 C2 N1 109.4(4) . . ? C2 C3 N2 106.8(4) . . ? N2 C4 C5 112.4(4) . . ? C6 C5 C4 110.9(4) . . ? C5 C6 C7 114.0(4) . . ? N3 C7 C6 114.6(4) . . ? N4 C8 N3 112.5(4) . . ? C10 C9 N3 106.6(4) . . ? C9 C10 N4 110.1(4) . . ? N5 C11 N6 111.1(4) . . ? C13 C12 N5 109.6(4) . . ? C12 C13 N6 106.4(4) . . ? N6 C14 C15 114.2(4) . . ? C16 C15 C14 113.2(4) . . ? C15 C16 C17 111.9(4) . . ? N7 C17 C16 112.4(4) . . ? N8 C18 N7 111.7(4) . . ? C20 C19 N7 106.6(4) . . ? C19 C20 N8 109.6(4) . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 0.860 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.106