# 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 ? _publ_contact_author_email hjh509@swu.edu.cn loop_ _publ_author_name 'Jianghong He' 'Haiyan Chen' 'Dongrong Xiao' 'Dianzhen Sun' 'Guangju Zhang' 'Shiwei Yan' 'Guanghua Xin' 'Ruo Yuan' 'Enbo Wang' data_h8a _database_code_depnum_ccdc_archive 'CCDC 808119' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H58.50 Cd3 N10 O19.25' _chemical_formula_weight 1516.83 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' 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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.9609(9) _cell_length_b 26.4880(16) _cell_length_c 15.3820(9) _cell_angle_alpha 90.00 _cell_angle_beta 109.9980(10) _cell_angle_gamma 90.00 _cell_volume 5728.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 22349 _cell_measurement_theta_min 1.54 _cell_measurement_theta_max 26.50 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3050 _exptl_absorpt_coefficient_mu 1.190 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6411 _exptl_absorpt_correction_T_max 0.6808 _exptl_absorpt_process_details 'SADAB(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22349 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0185 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 26.50 _reflns_number_total 5822 _reflns_number_gt 5222 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _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^)+(0.0705P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5822 _refine_ls_number_parameters 416 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0292 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0903 _refine_ls_wR_factor_gt 0.0858 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.019 _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 0.0000 0.182865(9) 0.2500 0.03156(9) Uani 1 2 d S . . Cd2 Cd 0.021028(12) 0.095958(6) 0.017974(11) 0.03233(8) Uani 1 1 d . . . C1 C 0.04810(16) 0.21346(9) 0.09581(15) 0.0329(5) Uani 1 1 d . . . C2 C 0.07597(17) 0.23077(9) 0.01544(15) 0.0336(5) Uani 1 1 d . . . C3 C 0.08458(17) 0.19768(9) -0.05639(16) 0.0333(5) Uani 1 1 d . . . C4 C 0.10887(17) 0.22352(9) -0.12898(15) 0.0347(5) Uani 1 1 d . . . C5 C 0.1193(2) 0.19695(10) -0.20446(18) 0.0433(6) Uani 1 1 d . . . H5A H 0.1127 0.1620 -0.2059 0.052 Uiso 1 1 calc R . . C6 C 0.14416(17) 0.27036(9) -0.26822(15) 0.0352(5) Uani 1 1 d . . . C7 C 0.12347(17) 0.27499(9) -0.12923(15) 0.0346(5) Uani 1 1 d . . . C8 C 0.09581(19) 0.28047(9) 0.01204(16) 0.0388(5) Uani 1 1 d . . . H8A H 0.0911 0.3008 0.0596 0.047 Uiso 1 1 calc R . . C9 C 0.1479(2) 0.35779(10) -0.04765(19) 0.0469(6) Uani 1 1 d . . . H9A H 0.1992 0.3630 -0.0718 0.056 Uiso 1 1 calc R . . H9B H 0.1707 0.3677 0.0169 0.056 Uiso 1 1 calc R . . C10 C 0.0654(3) 0.39025(12) -0.0998(2) 0.0637(8) Uani 1 1 d . . . H10A H 0.0849 0.4250 -0.0944 0.096 Uiso 1 1 calc R . . H10B H 0.0152 0.3860 -0.0748 0.096 Uiso 1 1 calc R . . H10C H 0.0429 0.3806 -0.1638 0.096 Uiso 1 1 calc R . . C11 C 0.18098(18) 0.34685(10) -0.33949(16) 0.0393(5) Uani 1 1 d . . . H11A H 0.1518 0.3653 -0.3017 0.047 Uiso 1 1 calc R . . H11B H 0.1583 0.3611 -0.4013 0.047 Uiso 1 1 calc R . . C12 C 0.28772(18) 0.35194(9) -0.29896(17) 0.0379(5) Uani 1 1 d . . . H12A H 0.3048 0.3868 -0.3050 0.045 Uiso 1 1 calc R . . H12B H 0.3081 0.3441 -0.2335 0.045 Uiso 1 1 calc R . . C13 C 0.30216(19) 0.26677(9) -0.35886(17) 0.0409(6) Uani 1 1 d . . . H13A H 0.3210 0.2490 -0.3002 0.049 Uiso 1 1 calc R . . H13B H 0.3301 0.2493 -0.3988 0.049 Uiso 1 1 calc R . . C14 C 0.19456(19) 0.26522(10) -0.40271(16) 0.0420(6) Uani 1 1 d . . . H14A H 0.1749 0.2802 -0.4639 0.050 Uiso 1 1 calc R . . H14B H 0.1724 0.2305 -0.4086 0.050 Uiso 1 1 calc R . . C15 C 0.23685(17) 0.01045(9) 0.21881(15) 0.0358(5) Uani 1 1 d . . . C16 C 0.33221(19) 0.01510(11) 0.2336(2) 0.0491(7) Uani 1 1 d . . . H16A H 0.3529 0.0405 0.2032 0.059 Uiso 1 1 calc R . . C17 C 0.39862(19) -0.01703(12) 0.2928(2) 0.0530(7) Uani 1 1 d . . . H17A H 0.4631 -0.0127 0.3032 0.064 Uiso 1 1 calc R . . C18 C 0.36851(19) -0.05482(12) 0.3354(2) 0.0534(7) Uani 1 1 d . . . C19 C 0.2730(2) -0.05923(15) 0.3234(3) 0.0798(13) Uani 1 1 d . . . H19A H 0.2525 -0.0844 0.3544 0.096 Uiso 1 1 calc R . . C20 C 0.2085(2) -0.02652(14) 0.2658(2) 0.0627(9) Uani 1 1 d . . . H20A H 0.1444 -0.0295 0.2586 0.075 Uiso 1 1 calc R . . C21 C 0.5261(2) -0.08855(13) 0.4079(2) 0.0564(8) Uani 1 1 d . . . C22 C 0.5798(2) -0.05062(14) 0.4590(2) 0.0641(9) Uani 1 1 d . . . H22A H 0.5509 -0.0248 0.4808 0.077 Uiso 1 1 calc R . . C23 C 0.6786(2) -0.05004(11) 0.4792(2) 0.0511(7) Uani 1 1 d . . . H23A H 0.7154 -0.0238 0.5135 0.061 Uiso 1 1 calc R . . C24 C 0.72013(18) -0.08880(9) 0.44759(17) 0.0380(5) Uani 1 1 d . . . C25 C 0.6639(2) -0.12746(11) 0.3976(2) 0.0497(7) Uani 1 1 d . . . H25A H 0.6923 -0.1541 0.3775 0.060 Uiso 1 1 calc R . . C26 C 0.5671(2) -0.12760(12) 0.3770(2) 0.0584(8) Uani 1 1 d . . . H26A H 0.5301 -0.1537 0.3426 0.070 Uiso 1 1 calc R . . C27 C 0.16686(17) 0.04405(9) 0.14987(16) 0.0362(5) Uani 1 1 d . . . C28 C 0.82623(18) -0.09064(10) 0.47088(18) 0.0418(6) Uani 1 1 d . . . N1 N 0.33978(15) 0.31884(7) -0.34309(14) 0.0355(4) Uani 1 1 d . . . H1A H 0.3872 0.3289 -0.3581 0.043 Uiso 1 1 calc R . . N2 N 0.15415(15) 0.29355(8) -0.34326(13) 0.0383(5) Uani 1 1 d . . . N3 N 0.13768(18) 0.21910(9) -0.27247(15) 0.0468(6) Uani 1 1 d . . . N4 N 0.13984(15) 0.29965(8) -0.19869(13) 0.0378(5) Uani 1 1 d . . . N5 N 0.12200(16) 0.30337(8) -0.05479(14) 0.0390(5) Uani 1 1 d . . . O1 O 0.03392(15) 0.24587(7) 0.14848(12) 0.0464(4) Uani 1 1 d . . . OW1 O 0.0000 0.09516(9) 0.2500 0.0540(8) Uani 1 2 d SD . . O2 O 0.04199(13) 0.16715(6) 0.11031(11) 0.0389(4) Uani 1 1 d . . . OW2 O 0.04639(16) 0.03821(7) -0.08481(15) 0.0470(4) Uani 1 1 d D . . O3 O 0.07318(15) 0.15115(7) -0.06179(13) 0.0496(5) Uani 1 1 d . . . O4 O 0.86307(16) -0.13151(9) 0.4663(2) 0.0805(8) Uani 1 1 d . . . O5 O 0.87424(14) -0.05200(9) 0.49713(18) 0.0665(6) Uani 1 1 d . . . O6 O 0.19381(14) 0.07286(8) 0.10121(14) 0.0535(5) Uani 1 1 d . . . O7 O 0.07946(12) 0.04135(6) 0.14343(11) 0.0379(4) Uani 1 1 d . . . O8 O 0.42763(15) -0.09103(10) 0.39082(19) 0.0830(9) Uani 1 1 d . . . OW3 O 0.0000 0.0931(9) -0.2500 0.137(8) Uani 0.25 2 d SP . . HW2A H 0.0006(16) 0.0195(11) -0.112(2) 0.088(14) Uiso 1 1 d D . . HW1 H 0.024(2) 0.0771(5) 0.2194(17) 0.059(9) Uiso 1 1 d D . . HW2B H 0.0889(17) 0.0211(11) -0.046(2) 0.085(13) Uiso 1 1 d 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 0.03726(15) 0.03265(14) 0.03172(14) 0.000 0.02076(11) 0.000 Cd2 0.03317(13) 0.02776(12) 0.03755(12) 0.00555(6) 0.01401(9) -0.00152(6) C1 0.0328(12) 0.0393(13) 0.0304(11) 0.0065(9) 0.0158(10) 0.0007(9) C2 0.0388(13) 0.0355(12) 0.0321(11) 0.0060(9) 0.0192(10) 0.0001(10) C3 0.0380(13) 0.0309(12) 0.0360(11) 0.0017(9) 0.0189(10) -0.0024(9) C4 0.0418(13) 0.0355(12) 0.0335(11) 0.0003(9) 0.0213(10) -0.0042(10) C5 0.0617(17) 0.0323(13) 0.0459(13) -0.0059(10) 0.0314(13) -0.0107(12) C6 0.0374(13) 0.0410(13) 0.0304(11) -0.0011(9) 0.0159(10) -0.0076(10) C7 0.0405(13) 0.0350(12) 0.0345(11) -0.0003(9) 0.0210(10) -0.0048(10) C8 0.0519(15) 0.0387(13) 0.0340(11) -0.0029(9) 0.0253(11) -0.0039(11) C9 0.0654(18) 0.0393(14) 0.0457(14) -0.0056(11) 0.0314(13) -0.0128(13) C10 0.082(2) 0.0509(17) 0.068(2) 0.0045(15) 0.0387(19) 0.0031(17) C11 0.0438(14) 0.0437(14) 0.0345(12) 0.0095(10) 0.0185(11) 0.0053(11) C12 0.0423(14) 0.0338(12) 0.0399(12) 0.0006(10) 0.0172(11) 0.0015(10) C13 0.0547(16) 0.0383(13) 0.0368(12) -0.0073(10) 0.0249(11) -0.0038(11) C14 0.0538(16) 0.0513(15) 0.0261(11) -0.0073(10) 0.0202(11) -0.0138(12) C15 0.0317(12) 0.0406(13) 0.0341(11) 0.0002(10) 0.0100(10) 0.0021(10) C16 0.0376(14) 0.0551(17) 0.0601(16) 0.0212(13) 0.0239(13) 0.0028(12) C17 0.0272(13) 0.072(2) 0.0637(17) 0.0253(15) 0.0199(12) 0.0047(12) C18 0.0318(14) 0.071(2) 0.0543(16) 0.0262(14) 0.0112(12) 0.0042(13) C19 0.0324(15) 0.103(3) 0.097(3) 0.066(2) 0.0134(16) -0.0012(16) C20 0.0279(14) 0.088(2) 0.0658(19) 0.0393(17) 0.0080(13) -0.0018(14) C21 0.0273(14) 0.074(2) 0.0605(18) 0.0380(16) 0.0049(13) 0.0031(13) C22 0.0499(18) 0.068(2) 0.080(2) 0.0120(17) 0.0288(17) 0.0192(16) C23 0.0423(15) 0.0475(16) 0.0636(18) -0.0020(13) 0.0182(13) -0.0003(12) C24 0.0302(13) 0.0386(13) 0.0411(13) 0.0088(10) 0.0069(10) -0.0011(10) C25 0.0395(15) 0.0466(15) 0.0564(16) 0.0000(12) 0.0077(13) -0.0015(12) C26 0.0397(16) 0.0596(19) 0.0635(18) 0.0113(15) 0.0015(14) -0.0116(14) C27 0.0358(13) 0.0323(12) 0.0379(12) -0.0025(10) 0.0093(10) 0.0018(10) C28 0.0305(13) 0.0485(16) 0.0436(14) 0.0092(11) 0.0091(11) -0.0002(11) N1 0.0379(11) 0.0377(11) 0.0381(10) -0.0020(8) 0.0222(9) -0.0039(8) N2 0.0436(12) 0.0462(12) 0.0305(10) 0.0013(8) 0.0197(9) -0.0064(9) N3 0.0689(16) 0.0435(12) 0.0400(11) -0.0074(9) 0.0341(11) -0.0139(11) N4 0.0517(13) 0.0352(11) 0.0352(10) 0.0004(8) 0.0259(9) -0.0066(9) N5 0.0589(14) 0.0306(10) 0.0371(10) -0.0012(8) 0.0288(10) -0.0066(9) O1 0.0717(13) 0.0382(10) 0.0443(9) 0.0020(8) 0.0392(9) -0.0008(9) OW1 0.082(2) 0.0353(15) 0.072(2) 0.000 0.0608(19) 0.000 O2 0.0536(11) 0.0358(9) 0.0346(8) 0.0055(7) 0.0244(8) -0.0018(8) OW2 0.0524(12) 0.0381(10) 0.0536(11) -0.0028(9) 0.0221(10) -0.0040(9) O3 0.0806(14) 0.0307(9) 0.0541(11) 0.0005(8) 0.0446(10) -0.0073(9) O4 0.0414(13) 0.0635(15) 0.126(2) -0.0161(14) 0.0155(13) 0.0098(11) O5 0.0391(11) 0.0614(14) 0.0930(17) -0.0096(12) 0.0149(11) -0.0142(10) O6 0.0459(11) 0.0494(12) 0.0620(12) 0.0220(10) 0.0141(9) 0.0042(9) O7 0.0326(9) 0.0381(9) 0.0395(9) -0.0035(7) 0.0079(7) 0.0055(7) O8 0.0300(11) 0.107(2) 0.1070(19) 0.0770(16) 0.0174(12) 0.0105(11) OW3 0.15(2) 0.15(2) 0.101(15) 0.000 0.027(15) 0.000 _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 OW1 2.323(2) . ? Cd1 N1 2.335(2) 8_456 ? Cd1 N1 2.335(2) 7 ? Cd1 O1 2.4543(17) 2 ? Cd1 O1 2.4543(17) . ? Cd1 O2 2.4715(15) . ? Cd1 O2 2.4715(15) 2 ? Cd2 O3 2.2150(17) . ? Cd2 O2 2.3167(17) . ? Cd2 OW2 2.322(2) . ? Cd2 O7 2.3295(17) . ? Cd2 O5 2.408(2) 6_455 ? Cd2 O4 2.412(2) 6_455 ? Cd2 O6 2.536(2) . ? C1 O1 1.247(3) . ? C1 O2 1.256(3) . ? C1 C2 1.505(3) . ? C2 C8 1.355(3) . ? C2 C3 1.450(3) . ? C3 O3 1.243(3) . ? C3 C4 1.458(3) . ? C4 C7 1.381(3) . ? C4 C5 1.411(3) . ? C5 N3 1.308(3) . ? C5 H5A 0.9300 . ? C6 N4 1.340(3) . ? C6 N3 1.361(3) . ? C6 N2 1.360(3) . ? C7 N4 1.344(3) . ? C7 N5 1.376(3) . ? C8 N5 1.362(3) . ? C8 H8A 0.9300 . ? C9 N5 1.487(3) . ? C9 C10 1.494(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 N2 1.464(3) . ? C11 C12 1.509(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N1 1.482(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N1 1.478(3) . ? C13 C14 1.518(4) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 N2 1.464(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.371(4) . ? C15 C20 1.368(4) . ? C15 C27 1.501(3) . ? C16 C17 1.386(4) . ? C16 H16A 0.9300 . ? C17 C18 1.355(4) . ? C17 H17A 0.9300 . ? C18 O8 1.383(3) . ? C18 C19 1.381(4) . ? C19 C20 1.372(4) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 C22 1.357(5) . ? C21 C26 1.368(5) . ? C21 O8 1.407(3) . ? C22 C23 1.402(4) . ? C22 H22A 0.9300 . ? C23 C24 1.373(4) . ? C23 H23A 0.9300 . ? C24 C25 1.380(4) . ? C24 C28 1.504(4) . ? C25 C26 1.372(4) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 O6 1.229(3) . ? C27 O7 1.279(3) . ? C28 O4 1.228(4) . ? C28 O5 1.236(3) . ? N1 Cd1 2.335(2) 7 ? N1 H1A 0.8600 . ? OW1 HW1 0.833(7) . ? OW2 HW2A 0.835(10) . ? OW2 HW2B 0.840(10) . ? O4 Cd2 2.412(2) 6_656 ? O5 Cd2 2.408(2) 6_656 ? 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 OW1 Cd1 N1 88.89(5) . 8_456 ? OW1 Cd1 N1 88.89(5) . 7 ? N1 Cd1 N1 177.78(10) 8_456 7 ? OW1 Cd1 O1 132.84(4) . 2 ? N1 Cd1 O1 90.64(7) 8_456 2 ? N1 Cd1 O1 90.87(7) 7 2 ? OW1 Cd1 O1 132.84(4) . . ? N1 Cd1 O1 90.87(7) 8_456 . ? N1 Cd1 O1 90.64(7) 7 . ? O1 Cd1 O1 94.31(8) 2 . ? OW1 Cd1 O2 80.31(4) . . ? N1 Cd1 O2 88.65(6) 8_456 . ? N1 Cd1 O2 90.98(6) 7 . ? O1 Cd1 O2 146.83(6) 2 . ? O1 Cd1 O2 52.55(6) . . ? OW1 Cd1 O2 80.31(4) . 2 ? N1 Cd1 O2 90.98(6) 8_456 2 ? N1 Cd1 O2 88.65(6) 7 2 ? O1 Cd1 O2 52.55(6) 2 2 ? O1 Cd1 O2 146.83(6) . 2 ? O2 Cd1 O2 160.61(8) . 2 ? O3 Cd2 O2 78.63(6) . . ? O3 Cd2 OW2 83.51(7) . . ? O2 Cd2 OW2 159.08(7) . . ? O3 Cd2 O7 139.92(7) . . ? O2 Cd2 O7 93.66(5) . . ? OW2 Cd2 O7 93.01(7) . . ? O3 Cd2 O5 136.33(8) . 6_455 ? O2 Cd2 O5 113.66(7) . 6_455 ? OW2 Cd2 O5 86.84(8) . 6_455 ? O7 Cd2 O5 82.93(7) . 6_455 ? O3 Cd2 O4 92.92(8) . 6_455 ? O2 Cd2 O4 78.23(8) . 6_455 ? OW2 Cd2 O4 113.75(9) . 6_455 ? O7 Cd2 O4 124.27(8) . 6_455 ? O5 Cd2 O4 53.05(8) 6_455 6_455 ? O3 Cd2 O6 86.99(7) . . ? O2 Cd2 O6 89.20(7) . . ? OW2 Cd2 O6 79.00(8) . . ? O7 Cd2 O6 53.34(6) . . ? O5 Cd2 O6 132.55(7) 6_455 . ? O4 Cd2 O6 167.18(9) 6_455 . ? O1 C1 O2 121.2(2) . . ? O1 C1 C2 118.7(2) . . ? O2 C1 C2 120.1(2) . . ? C8 C2 C3 118.71(19) . . ? C8 C2 C1 117.0(2) . . ? C3 C2 C1 124.3(2) . . ? O3 C3 C2 127.2(2) . . ? O3 C3 C4 118.6(2) . . ? C2 C3 C4 114.2(2) . . ? C7 C4 C5 115.3(2) . . ? C7 C4 C3 123.2(2) . . ? C5 C4 C3 121.5(2) . . ? N3 C5 C4 123.1(2) . . ? N3 C5 H5A 118.4 . . ? C4 C5 H5A 118.4 . . ? N4 C6 N3 126.4(2) . . ? N4 C6 N2 117.7(2) . . ? N3 C6 N2 115.9(2) . . ? N4 C7 N5 117.1(2) . . ? N4 C7 C4 123.6(2) . . ? N5 C7 C4 119.3(2) . . ? C2 C8 N5 125.8(2) . . ? C2 C8 H8A 117.1 . . ? N5 C8 H8A 117.1 . . ? N5 C9 C10 111.8(3) . . ? N5 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? N5 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? H9A C9 H9B 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C12 109.9(2) . . ? N2 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? N2 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? N1 C12 C11 113.9(2) . . ? N1 C12 H12A 108.8 . . ? C11 C12 H12A 108.8 . . ? N1 C12 H12B 108.8 . . ? C11 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? N1 C13 C14 112.6(2) . . ? N1 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? N1 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? N2 C14 C13 108.07(19) . . ? N2 C14 H14A 110.1 . . ? C13 C14 H14A 110.1 . . ? N2 C14 H14B 110.1 . . ? C13 C14 H14B 110.1 . . ? H14A C14 H14B 108.4 . . ? C16 C15 C20 118.0(2) . . ? C16 C15 C27 119.9(2) . . ? C20 C15 C27 122.0(2) . . ? C15 C16 C17 121.7(2) . . ? C15 C16 H16A 119.2 . . ? C17 C16 H16A 119.2 . . ? C18 C17 C16 119.3(2) . . ? C18 C17 H17A 120.4 . . ? C16 C17 H17A 120.4 . . ? C17 C18 O8 124.2(2) . . ? C17 C18 C19 119.8(3) . . ? O8 C18 C19 116.0(2) . . ? C20 C19 C18 120.0(3) . . ? C20 C19 H19A 120.0 . . ? C18 C19 H19A 120.0 . . ? C19 C20 C15 121.1(3) . . ? C19 C20 H20A 119.4 . . ? C15 C20 H20A 119.4 . . ? C22 C21 C26 121.0(3) . . ? C22 C21 O8 121.1(3) . . ? C26 C21 O8 117.7(3) . . ? C21 C22 C23 120.4(3) . . ? C21 C22 H22A 119.8 . . ? C23 C22 H22A 119.8 . . ? C24 C23 C22 118.9(3) . . ? C24 C23 H23A 120.5 . . ? C22 C23 H23A 120.5 . . ? C23 C24 C25 119.3(3) . . ? C23 C24 C28 120.6(2) . . ? C25 C24 C28 120.1(3) . . ? C26 C25 C24 121.7(3) . . ? C26 C25 H25A 119.2 . . ? C24 C25 H25A 119.2 . . ? C25 C26 C21 118.7(3) . . ? C25 C26 H26A 120.6 . . ? C21 C26 H26A 120.6 . . ? O6 C27 O7 121.8(2) . . ? O6 C27 C15 120.2(2) . . ? O7 C27 C15 118.0(2) . . ? O4 C28 O5 121.8(3) . . ? O4 C28 C24 118.2(2) . . ? O5 C28 C24 119.9(3) . . ? C12 N1 C13 113.37(19) . . ? C12 N1 Cd1 108.70(14) . 7 ? C13 N1 Cd1 109.64(15) . 7 ? C12 N1 H1A 123.3 . . ? C13 N1 H1A 123.3 . . ? Cd1 N1 H1A 53.3 7 . ? C6 N2 C11 120.67(19) . . ? C6 N2 C14 119.2(2) . . ? C11 N2 C14 110.67(18) . . ? C5 N3 C6 116.1(2) . . ? C6 N4 C7 115.1(2) . . ? C8 N5 C7 118.4(2) . . ? C8 N5 C9 120.8(2) . . ? C7 N5 C9 120.87(19) . . ? C1 O1 Cd1 93.63(14) . . ? Cd1 OW1 HW1 125.1(9) . . ? C1 O2 Cd2 133.56(14) . . ? C1 O2 Cd1 92.61(13) . . ? Cd2 O2 Cd1 130.44(7) . . ? Cd2 OW2 HW2A 116(3) . . ? Cd2 OW2 HW2B 98(3) . . ? HW2A OW2 HW2B 109.3(17) . . ? C3 O3 Cd2 133.12(15) . . ? C28 O4 Cd2 92.60(18) . 6_656 ? C28 O5 Cd2 92.56(18) . 6_656 ? C27 O6 Cd2 88.12(15) . . ? C27 O7 Cd2 96.52(14) . . ? C18 O8 C21 119.4(2) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.701 _refine_diff_density_min -0.535 _refine_diff_density_rms 0.061