# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Feng Luo' _publ_contact_author_address ; ; _publ_contact_author_email ecitluofeng@163.com _publ_author_name 'Feng Luo' data_1 _database_code_depnum_ccdc_archive 'CCDC 878442' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H36 Cd2 N6 O12' _chemical_formula_weight 1125.64 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2262(4) _cell_length_b 12.7262(5) _cell_length_c 18.4057(7) _cell_angle_alpha 108.983(2) _cell_angle_beta 93.755(2) _cell_angle_gamma 97.731(2) _cell_volume 2229.16(15) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9951 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.50 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.677 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1128 _exptl_absorpt_coefficient_mu 1.028 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8209 _exptl_absorpt_correction_T_max 0.9042 _exptl_absorpt_process_details ? _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 '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 32218 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7844 _reflns_number_gt 7010 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0368P)^2^+1.1366P] 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 refu _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7844 _refine_ls_number_parameters 634 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0840 _refine_ls_wR_factor_gt 0.0738 _refine_ls_goodness_of_fit_ref 1.166 _refine_ls_restrained_S_all 1.166 _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 C1 C 0.4345(3) 0.6336(2) 0.29440(18) 0.0327(6) Uani 1 1 d . . . C2 C 0.3006(3) 0.6349(2) 0.25581(17) 0.0330(6) Uani 1 1 d . . . C3 C 0.1871(3) 0.6234(2) 0.29191(18) 0.0342(7) Uani 1 1 d . . . H3 H 0.1943 0.6162 0.3406 0.041 Uiso 1 1 calc R . . C4 C -0.0615(3) 0.6100(3) 0.29439(19) 0.0391(7) Uani 1 1 d . . . C5 C 0.0623(3) 0.6225(2) 0.25579(17) 0.0332(6) Uani 1 1 d . . . C6 C 0.0540(3) 0.6377(3) 0.18451(18) 0.0432(8) Uani 1 1 d . . . H6 H -0.0284 0.6384 0.1602 0.052 Uiso 1 1 calc R . . C7 C 0.2896(3) 0.6493(3) 0.18409(18) 0.0411(7) Uani 1 1 d . . . H7 H 0.3651 0.6574 0.1596 0.049 Uiso 1 1 calc R . . C8 C 0.6832(3) 0.5470(3) 0.49791(18) 0.0363(7) Uani 1 1 d . . . C9 C 0.6382(3) 0.4399(3) 0.43275(19) 0.0375(7) Uani 1 1 d . . . C10 C 0.1668(3) 0.6517(3) 0.14924(19) 0.0477(8) Uani 1 1 d . . . H10 H 0.1601 0.6629 0.1017 0.057 Uiso 1 1 calc R . . C11 C 0.6000(3) 0.3381(3) 0.4444(2) 0.0499(9) Uani 1 1 d . . . H11 H 0.6007 0.3352 0.4942 0.060 Uiso 1 1 calc R . . C12 C 0.6976(3) 0.5513(3) 0.5749(2) 0.0497(9) Uani 1 1 d . . . H12 H 0.6792 0.4858 0.5870 0.060 Uiso 1 1 calc R . . C13 C 0.7495(3) 0.7395(3) 0.5369(2) 0.0484(8) Uani 1 1 d . . . H13 H 0.7673 0.8044 0.5240 0.058 Uiso 1 1 calc R . . C14 C 0.5971(3) 0.3505(3) 0.3007(2) 0.0508(9) Uani 1 1 d . . . H14 H 0.5950 0.3547 0.2511 0.061 Uiso 1 1 calc R . . C15 C 0.7655(4) 0.7494(3) 0.6139(2) 0.0569(10) Uani 1 1 d . . . H15 H 0.7933 0.8192 0.6522 0.068 Uiso 1 1 calc R . . C16 C 0.7392(4) 0.6534(4) 0.6323(2) 0.0583(10) Uani 1 1 d . . . H16 H 0.7494 0.6574 0.6838 0.070 Uiso 1 1 calc R . . C17 C 0.5613(4) 0.2421(3) 0.3816(3) 0.0600(10) Uani 1 1 d . . . H17 H 0.5361 0.1735 0.3888 0.072 Uiso 1 1 calc R . . C18 C 0.5597(4) 0.2468(3) 0.3086(3) 0.0596(10) Uani 1 1 d . . . H18 H 0.5341 0.1822 0.2655 0.072 Uiso 1 1 calc R . . C19 C 0.8610(4) 0.7974(3) 0.0786(2) 0.0544(9) Uani 1 1 d . . . H19 H 0.9178 0.8601 0.0773 0.065 Uiso 1 1 calc R . . C20 C 1.0514(3) 0.9360(3) 0.2861(2) 0.0417(8) Uani 1 1 d . . . C21 C 1.1849(3) 0.9308(3) 0.3221(2) 0.0402(7) Uani 1 1 d . . . C22 C 1.2981(3) 0.9380(3) 0.2849(2) 0.0403(7) Uani 1 1 d . . . H22 H 1.2916 0.9459 0.2363 0.048 Uiso 1 1 calc R . . C23 C 0.6997(3) 0.6119(3) 0.08445(18) 0.0410(7) Uani 1 1 d . . . C24 C 1.5438(3) 0.9426(3) 0.2803(2) 0.0459(8) Uani 1 1 d . . . C25 C 0.7039(3) 0.7184(3) 0.13790(19) 0.0421(7) Uani 1 1 d . . . H25 H 0.6498 0.7267 0.1774 0.050 Uiso 1 1 calc R . . C26 C 0.8908(3) 1.2383(3) 0.3253(2) 0.0456(8) Uani 1 1 d . . . C27 C 1.4206(3) 0.9337(3) 0.3196(2) 0.0409(7) Uani 1 1 d . . . C28 C 1.1965(4) 0.9212(3) 0.3950(2) 0.0544(9) Uani 1 1 d . . . H28 H 1.1214 0.9177 0.4206 0.065 Uiso 1 1 calc R . . C29 C 0.8606(4) 0.6961(3) 0.0233(2) 0.0566(10) Uani 1 1 d . . . H29 H 0.9146 0.6908 -0.0161 0.068 Uiso 1 1 calc R . . C30 C 1.4292(3) 0.9227(3) 0.3922(2) 0.0548(9) Uani 1 1 d . . . H30 H 1.5111 0.9193 0.4157 0.066 Uiso 1 1 calc R . . C31 C 0.9388(4) 1.3418(3) 0.4606(2) 0.0571(9) Uani 1 1 d . . . H31 H 0.9637 1.4096 0.5012 0.068 Uiso 1 1 calc R . . C32 C 0.3259(4) 0.1713(3) 0.1054(2) 0.0553(9) Uani 1 1 d . . . C33 C 0.4991(4) 0.3328(3) 0.0718(2) 0.0473(8) Uani 1 1 d . . . C34 C 0.7802(4) 0.6008(3) 0.0253(2) 0.0531(9) Uani 1 1 d . . . H34 H 0.7799 0.5309 -0.0121 0.064 Uiso 1 1 calc R . . C35 C 0.8778(3) 1.2289(3) 0.2432(2) 0.0492(8) Uani 1 1 d . . . C36 C 0.9269(3) 1.3414(3) 0.3854(2) 0.0525(9) Uani 1 1 d . . . H36 H 0.9426 1.4084 0.3748 0.063 Uiso 1 1 calc R . . C37 C 0.3250(4) 0.2847(3) 0.1420(2) 0.0575(10) Uani 1 1 d . . . H37 H 0.2663 0.3073 0.1783 0.069 Uiso 1 1 calc R . . C38 C 0.5964(4) 0.4131(3) 0.0498(2) 0.0533(9) Uani 1 1 d . . . C39 C 0.8790(4) 1.1446(3) 0.4136(2) 0.0560(9) Uani 1 1 d . . . H39 H 0.8635 1.0769 0.4233 0.067 Uiso 1 1 calc R . . C40 C 0.4102(5) 0.1396(3) 0.0500(3) 0.0761(13) Uani 1 1 d . . . H40 H 0.4088 0.0634 0.0233 0.091 Uiso 1 1 calc R . . C41 C 0.9141(4) 1.2434(3) 0.4754(2) 0.0594(10) Uani 1 1 d . . . H41 H 0.9208 1.2429 0.5259 0.071 Uiso 1 1 calc R . . C42 C 1.3181(4) 0.9168(4) 0.4301(2) 0.0636(11) Uani 1 1 d . . . H42 H 1.3250 0.9100 0.4790 0.076 Uiso 1 1 calc R . . C43 C 0.4114(4) 0.3652(3) 0.1249(2) 0.0543(9) Uani 1 1 d . . . H43 H 0.4097 0.4413 0.1495 0.065 Uiso 1 1 calc R . . C44 C 0.2345(5) 0.0827(4) 0.1231(2) 0.0685(12) Uani 1 1 d . . . C45 C 0.8199(5) 1.1155(4) 0.1163(2) 0.0690(11) Uani 1 1 d . . . H45 H 0.7905 1.0440 0.0804 0.083 Uiso 1 1 calc R . . C46 C 0.4961(4) 0.2185(3) 0.0334(3) 0.0730(13) Uani 1 1 d . . . H46 H 0.5532 0.1955 -0.0039 0.088 Uiso 1 1 calc R . . C47 C 0.8461(5) 1.2042(4) 0.0884(3) 0.0807(14) Uani 1 1 d . . . H47 H 0.8356 1.1929 0.0357 0.097 Uiso 1 1 calc R . . C48 C 0.8885(6) 1.3099(4) 0.1425(3) 0.0865(15) Uani 1 1 d . . . H48 H 0.9041 1.3727 0.1270 0.104 Uiso 1 1 calc R . . C49 C 0.9074(5) 1.3215(3) 0.2198(3) 0.0739(13) Uani 1 1 d . . . H49 H 0.9402 1.3919 0.2563 0.089 Uiso 1 1 calc R . . Cd1 Cd 0.69099(2) 0.622817(19) 0.349300(13) 0.03503(8) Uani 1 1 d . . . Cd2 Cd 0.80039(2) 0.973626(19) 0.237428(14) 0.04230(8) Uani 1 1 d . . . H1M H 0.144(5) 0.061(4) 0.193(3) 0.11(2) Uiso 1 1 d . . . H1W H 0.722(5) 0.839(5) 0.372(3) 0.10(2) Uiso 1 1 d . . . H2W H 0.834(4) 0.824(3) 0.370(2) 0.065(14) Uiso 1 1 d . . . N1 N 0.7100(2) 0.6415(2) 0.48006(15) 0.0374(6) Uani 1 1 d . . . N2 N 0.6362(2) 0.4453(2) 0.36096(15) 0.0389(6) Uani 1 1 d . . . N3 N 0.8663(3) 1.1421(2) 0.34014(17) 0.0468(7) Uani 1 1 d . . . N4 N 0.8338(3) 1.1255(3) 0.19075(18) 0.0533(7) Uani 1 1 d . . . N5 N 0.7820(3) 0.8096(2) 0.13524(16) 0.0450(7) Uani 1 1 d . . . N6 N 0.6151(3) 0.5229(2) 0.09515(16) 0.0452(7) Uani 1 1 d . . . H6A H 0.5707 0.5399 0.1343 0.054 Uiso 1 1 calc R . . O1 O 1.5429(2) 0.9701(2) 0.22199(17) 0.0637(7) Uani 1 1 d . . . O2 O 1.6492(2) 0.9258(2) 0.31144(18) 0.0677(8) Uani 1 1 d . . . O3 O 1.0430(2) 0.9749(2) 0.23131(15) 0.0502(6) Uani 1 1 d . . . O4 O 0.9498(2) 0.9045(2) 0.31271(15) 0.0514(6) Uani 1 1 d . . . O5 O 0.52909(19) 0.61734(19) 0.25280(13) 0.0433(5) Uani 1 1 d . . . O6 O 0.4496(2) 0.6455(2) 0.36414(13) 0.0464(6) Uani 1 1 d . . . O7 O -0.1711(2) 0.6005(2) 0.25595(14) 0.0532(6) Uani 1 1 d . . . O8 O -0.0523(2) 0.6081(3) 0.36120(14) 0.0591(7) Uani 1 1 d . . . O9 O 0.7668(3) 0.8159(2) 0.39037(17) 0.0512(7) Uani 1 1 d . . . O10 O 0.6534(4) 0.3789(2) -0.00678(19) 0.0980(13) Uani 1 1 d . . . O11 O 0.1858(3) 0.1210(3) 0.18795(17) 0.0705(8) Uani 1 1 d . . . O12 O 0.2114(5) -0.0139(3) 0.0817(2) 0.1323(18) Uani 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 C1 0.0264(15) 0.0347(16) 0.0397(18) 0.0173(13) 0.0036(13) 0.0024(12) C2 0.0292(15) 0.0363(16) 0.0343(16) 0.0121(13) 0.0060(12) 0.0063(12) C3 0.0302(15) 0.0414(17) 0.0346(16) 0.0169(13) 0.0062(12) 0.0071(13) C4 0.0305(16) 0.0432(18) 0.046(2) 0.0163(15) 0.0111(14) 0.0073(13) C5 0.0275(15) 0.0390(16) 0.0348(16) 0.0139(13) 0.0070(12) 0.0060(12) C6 0.0299(16) 0.063(2) 0.0391(18) 0.0191(16) 0.0026(13) 0.0112(15) C7 0.0309(16) 0.058(2) 0.0389(18) 0.0209(16) 0.0120(13) 0.0085(15) C8 0.0258(14) 0.0466(18) 0.0444(18) 0.0236(15) 0.0094(13) 0.0094(13) C9 0.0270(15) 0.0452(18) 0.0474(19) 0.0235(15) 0.0068(13) 0.0087(13) C10 0.0408(18) 0.077(2) 0.0346(18) 0.0285(17) 0.0080(14) 0.0154(17) C11 0.0437(19) 0.050(2) 0.067(2) 0.0327(19) 0.0126(17) 0.0073(16) C12 0.046(2) 0.064(2) 0.051(2) 0.0344(19) 0.0112(16) 0.0113(17) C13 0.050(2) 0.048(2) 0.046(2) 0.0163(17) 0.0082(16) 0.0053(16) C14 0.048(2) 0.051(2) 0.051(2) 0.0133(17) 0.0020(16) 0.0106(17) C15 0.054(2) 0.064(2) 0.047(2) 0.0124(19) 0.0050(17) 0.0074(19) C16 0.058(2) 0.081(3) 0.037(2) 0.021(2) 0.0042(17) 0.011(2) C17 0.052(2) 0.043(2) 0.089(3) 0.029(2) 0.009(2) 0.0042(17) C18 0.055(2) 0.043(2) 0.072(3) 0.0079(19) 0.004(2) 0.0072(17) C19 0.054(2) 0.059(2) 0.054(2) 0.0284(19) 0.0136(18) -0.0057(18) C20 0.0309(16) 0.0376(17) 0.058(2) 0.0170(16) 0.0116(15) 0.0040(13) C21 0.0310(16) 0.0333(16) 0.059(2) 0.0191(15) 0.0097(14) 0.0046(13) C22 0.0335(16) 0.0368(17) 0.054(2) 0.0193(15) 0.0092(14) 0.0047(13) C23 0.0373(17) 0.0484(19) 0.0364(18) 0.0169(15) 0.0013(14) -0.0010(14) C24 0.0335(18) 0.0351(17) 0.069(2) 0.0174(17) 0.0099(16) 0.0045(14) C25 0.0373(17) 0.0493(19) 0.0416(18) 0.0197(15) 0.0078(14) 0.0017(15) C26 0.0393(18) 0.046(2) 0.055(2) 0.0196(17) 0.0102(15) 0.0089(15) C27 0.0308(16) 0.0329(16) 0.059(2) 0.0161(15) 0.0071(14) 0.0023(13) C28 0.0409(19) 0.064(2) 0.063(2) 0.027(2) 0.0158(17) 0.0077(17) C29 0.059(2) 0.068(3) 0.042(2) 0.0195(19) 0.0179(17) -0.0009(19) C30 0.0354(18) 0.060(2) 0.067(3) 0.023(2) -0.0021(17) 0.0025(16) C31 0.057(2) 0.050(2) 0.056(2) 0.0098(18) 0.0010(18) 0.0050(18) C32 0.069(2) 0.045(2) 0.046(2) 0.0160(17) -0.0007(18) -0.0112(18) C33 0.050(2) 0.0454(19) 0.044(2) 0.0158(16) 0.0074(16) -0.0010(16) C34 0.060(2) 0.055(2) 0.0385(19) 0.0122(16) 0.0135(17) -0.0029(18) C35 0.0445(19) 0.0419(19) 0.063(2) 0.0191(17) 0.0149(17) 0.0060(15) C36 0.047(2) 0.0418(19) 0.068(3) 0.0186(18) 0.0066(18) 0.0061(16) C37 0.068(2) 0.062(2) 0.037(2) 0.0149(17) 0.0113(17) -0.0043(19) C38 0.061(2) 0.050(2) 0.046(2) 0.0144(17) 0.0126(18) 0.0009(18) C39 0.063(2) 0.052(2) 0.058(2) 0.0251(19) 0.0120(19) 0.0086(18) C40 0.090(3) 0.046(2) 0.084(3) 0.012(2) 0.031(3) 0.000(2) C41 0.064(2) 0.059(2) 0.052(2) 0.0154(19) 0.0046(19) 0.0077(19) C42 0.054(2) 0.089(3) 0.056(2) 0.035(2) 0.0081(19) 0.010(2) C43 0.072(3) 0.044(2) 0.041(2) 0.0120(16) 0.0090(18) -0.0038(18) C44 0.083(3) 0.058(3) 0.054(3) 0.014(2) 0.008(2) -0.011(2) C45 0.085(3) 0.064(3) 0.054(3) 0.019(2) 0.000(2) 0.007(2) C46 0.079(3) 0.050(2) 0.087(3) 0.017(2) 0.036(3) 0.003(2) C47 0.110(4) 0.082(3) 0.062(3) 0.040(3) 0.014(3) 0.013(3) C48 0.143(5) 0.062(3) 0.065(3) 0.034(2) 0.028(3) 0.013(3) C49 0.111(4) 0.044(2) 0.069(3) 0.020(2) 0.028(3) 0.007(2) Cd1 0.02876(12) 0.04388(14) 0.03811(14) 0.02138(10) 0.00633(9) 0.00510(10) Cd2 0.03771(14) 0.03885(14) 0.05203(16) 0.01910(11) 0.00630(11) 0.00214(10) N1 0.0321(13) 0.0432(15) 0.0411(15) 0.0192(12) 0.0093(11) 0.0054(11) N2 0.0339(14) 0.0400(15) 0.0447(16) 0.0162(12) 0.0055(12) 0.0079(11) N3 0.0477(16) 0.0435(16) 0.0513(18) 0.0189(13) 0.0080(13) 0.0058(13) N4 0.0571(19) 0.0511(18) 0.0543(19) 0.0221(15) 0.0070(15) 0.0073(15) N5 0.0393(15) 0.0472(16) 0.0496(17) 0.0207(13) 0.0070(13) -0.0009(13) N6 0.0480(16) 0.0456(16) 0.0388(15) 0.0131(13) 0.0119(12) -0.0032(13) O1 0.0446(15) 0.082(2) 0.0727(19) 0.0352(16) 0.0181(13) 0.0116(13) O2 0.0323(13) 0.0797(19) 0.114(2) 0.0603(18) 0.0152(14) 0.0128(13) O3 0.0381(13) 0.0563(15) 0.0633(16) 0.0324(13) 0.0074(11) 0.0004(11) O4 0.0293(12) 0.0591(15) 0.0789(18) 0.0396(14) 0.0158(11) 0.0059(11) O5 0.0243(10) 0.0615(14) 0.0448(13) 0.0184(11) 0.0070(9) 0.0071(10) O6 0.0333(12) 0.0712(16) 0.0429(14) 0.0282(12) 0.0040(10) 0.0139(11) O7 0.0271(12) 0.0860(18) 0.0557(15) 0.0336(14) 0.0103(10) 0.0133(12) O8 0.0385(13) 0.098(2) 0.0438(15) 0.0296(14) 0.0124(11) 0.0039(13) O9 0.0492(16) 0.0491(15) 0.0637(18) 0.0303(13) 0.0137(14) 0.0053(13) O10 0.138(3) 0.0545(17) 0.085(2) 0.0008(16) 0.072(2) -0.0113(18) O11 0.081(2) 0.0603(18) 0.0650(19) 0.0226(15) 0.0202(15) -0.0143(16) O12 0.204(5) 0.064(2) 0.095(3) 0.001(2) 0.061(3) -0.050(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 C1 O6 1.239(4) . ? C1 O5 1.270(3) . ? C1 C2 1.506(4) . ? C2 C3 1.388(4) . ? C2 C7 1.390(4) . ? C3 C5 1.398(4) . ? C4 O8 1.236(4) . ? C4 O7 1.255(4) . ? C4 C5 1.507(4) . ? C5 C6 1.386(4) . ? C6 C10 1.379(4) . ? C7 C10 1.381(4) . ? C8 N1 1.345(4) . ? C8 C12 1.397(5) . ? C8 C9 1.484(5) . ? C9 N2 1.344(4) . ? C9 C11 1.390(4) . ? C11 C17 1.370(5) . ? C12 C16 1.374(5) . ? C13 N1 1.331(4) . ? C13 C15 1.378(5) . ? C14 N2 1.337(4) . ? C14 C18 1.381(5) . ? C15 C16 1.368(5) . ? C17 C18 1.363(6) . ? C19 N5 1.342(4) . ? C19 C29 1.358(5) . ? C20 O4 1.250(4) . ? C20 O3 1.262(4) . ? C20 C21 1.498(4) . ? C21 C28 1.385(5) . ? C21 C22 1.391(4) . ? C22 C27 1.385(4) . ? C23 C25 1.384(5) . ? C23 C34 1.390(5) . ? C23 N6 1.405(4) . ? C24 O1 1.232(4) . ? C24 O2 1.263(4) . ? C24 C27 1.503(4) . ? C25 N5 1.335(4) . ? C26 N3 1.335(4) . ? C26 C36 1.396(5) . ? C26 C35 1.472(5) . ? C27 C30 1.386(5) . ? C28 C42 1.380(5) . ? C29 C34 1.383(5) . ? C30 C42 1.378(5) . ? C31 C41 1.361(5) . ? C31 C36 1.379(5) . ? C32 C40 1.375(6) . ? C32 C37 1.381(5) . ? C32 C44 1.500(5) . ? C33 C43 1.370(5) . ? C33 C46 1.391(5) . ? C33 C38 1.499(5) . ? C35 N4 1.350(5) . ? C35 C49 1.385(5) . ? C37 C43 1.390(5) . ? C38 O10 1.211(4) . ? C38 N6 1.355(4) . ? C39 N3 1.340(5) . ? C39 C41 1.378(5) . ? C40 C46 1.367(6) . ? C44 O12 1.199(5) . ? C44 O11 1.294(5) . ? C45 N4 1.331(5) . ? C45 C47 1.387(6) . ? C47 C48 1.380(6) . ? C48 C49 1.379(6) . ? Cd1 O7 2.265(2) 1_655 ? Cd1 O5 2.325(2) . ? Cd1 O9 2.326(3) . ? Cd1 N1 2.333(3) . ? Cd1 N2 2.335(3) . ? Cd1 O6 2.545(2) . ? Cd2 O2 2.276(3) 1_455 ? Cd2 N5 2.286(3) . ? Cd2 N3 2.331(3) . ? Cd2 N4 2.352(3) . ? Cd2 O4 2.430(2) . ? Cd2 O3 2.489(2) . ? Cd2 O1 2.623(3) 1_455 ? O1 Cd2 2.623(3) 1_655 ? O2 Cd2 2.276(3) 1_655 ? O7 Cd1 2.265(2) 1_455 ? 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 O6 C1 O5 121.8(3) . . ? O6 C1 C2 120.4(3) . . ? O5 C1 C2 117.8(3) . . ? C3 C2 C7 119.3(3) . . ? C3 C2 C1 120.4(3) . . ? C7 C2 C1 120.2(3) . . ? C2 C3 C5 120.7(3) . . ? O8 C4 O7 122.7(3) . . ? O8 C4 C5 119.7(3) . . ? O7 C4 C5 117.6(3) . . ? C6 C5 C3 118.9(3) . . ? C6 C5 C4 119.9(3) . . ? C3 C5 C4 121.2(3) . . ? C10 C6 C5 120.6(3) . . ? C10 C7 C2 120.1(3) . . ? N1 C8 C12 120.6(3) . . ? N1 C8 C9 117.2(3) . . ? C12 C8 C9 122.3(3) . . ? N2 C9 C11 120.9(3) . . ? N2 C9 C8 116.8(3) . . ? C11 C9 C8 122.3(3) . . ? C6 C10 C7 120.4(3) . . ? C17 C11 C9 119.3(4) . . ? C16 C12 C8 119.2(3) . . ? N1 C13 C15 123.2(3) . . ? N2 C14 C18 123.0(4) . . ? C16 C15 C13 118.0(4) . . ? C15 C16 C12 120.0(3) . . ? C18 C17 C11 120.2(4) . . ? C17 C18 C14 118.0(4) . . ? N5 C19 C29 122.0(3) . . ? O4 C20 O3 121.1(3) . . ? O4 C20 C21 118.9(3) . . ? O3 C20 C21 120.0(3) . . ? C28 C21 C22 119.2(3) . . ? C28 C21 C20 119.2(3) . . ? C22 C21 C20 121.6(3) . . ? C27 C22 C21 120.4(3) . . ? C25 C23 C34 118.0(3) . . ? C25 C23 N6 117.0(3) . . ? C34 C23 N6 125.1(3) . . ? O1 C24 O2 121.6(3) . . ? O1 C24 C27 121.1(3) . . ? O2 C24 C27 117.3(3) . . ? N5 C25 C23 122.9(3) . . ? N3 C26 C36 120.9(3) . . ? N3 C26 C35 116.3(3) . . ? C36 C26 C35 122.8(3) . . ? C22 C27 C30 119.2(3) . . ? C22 C27 C24 120.9(3) . . ? C30 C27 C24 119.9(3) . . ? C42 C28 C21 120.8(3) . . ? C19 C29 C34 120.2(3) . . ? C42 C30 C27 121.0(3) . . ? C41 C31 C36 120.2(4) . . ? C40 C32 C37 118.9(4) . . ? C40 C32 C44 119.5(4) . . ? C37 C32 C44 121.6(4) . . ? C43 C33 C46 118.8(3) . . ? C43 C33 C38 124.3(3) . . ? C46 C33 C38 116.9(3) . . ? C29 C34 C23 118.4(3) . . ? N4 C35 C49 120.6(4) . . ? N4 C35 C26 117.2(3) . . ? C49 C35 C26 122.1(3) . . ? C31 C36 C26 118.7(3) . . ? C32 C37 C43 120.4(4) . . ? O10 C38 N6 122.9(3) . . ? O10 C38 C33 120.0(3) . . ? N6 C38 C33 117.1(3) . . ? N3 C39 C41 122.6(4) . . ? C46 C40 C32 120.8(4) . . ? C31 C41 C39 118.3(4) . . ? C30 C42 C28 119.4(4) . . ? C33 C43 C37 120.3(3) . . ? O12 C44 O11 124.1(4) . . ? O12 C44 C32 122.9(4) . . ? O11 C44 C32 113.0(4) . . ? N4 C45 C47 124.7(4) . . ? C40 C46 C33 120.7(4) . . ? C48 C47 C45 116.8(4) . . ? C49 C48 C47 119.4(4) . . ? C48 C49 C35 120.3(4) . . ? O7 Cd1 O5 84.97(8) 1_655 . ? O7 Cd1 O9 88.69(10) 1_655 . ? O5 Cd1 O9 96.73(10) . . ? O7 Cd1 N1 136.19(8) 1_655 . ? O5 Cd1 N1 138.84(8) . . ? O9 Cd1 N1 86.29(10) . . ? O7 Cd1 N2 105.75(9) 1_655 . ? O5 Cd1 N2 102.19(9) . . ? O9 Cd1 N2 157.01(10) . . ? N1 Cd1 N2 70.87(9) . . ? O7 Cd1 O6 138.20(8) 1_655 . ? O5 Cd1 O6 53.28(7) . . ? O9 Cd1 O6 93.79(10) . . ? N1 Cd1 O6 85.59(8) . . ? N2 Cd1 O6 87.25(8) . . ? O2 Cd2 N5 101.88(10) 1_455 . ? O2 Cd2 N3 86.94(10) 1_455 . ? N5 Cd2 N3 168.08(10) . . ? O2 Cd2 N4 132.12(10) 1_455 . ? N5 Cd2 N4 108.52(10) . . ? N3 Cd2 N4 69.91(10) . . ? O2 Cd2 O4 83.02(8) 1_455 . ? N5 Cd2 O4 90.43(9) . . ? N3 Cd2 O4 82.63(9) . . ? N4 Cd2 O4 131.51(9) . . ? O2 Cd2 O3 135.71(9) 1_455 . ? N5 Cd2 O3 83.47(9) . . ? N3 Cd2 O3 84.62(9) . . ? N4 Cd2 O3 84.64(9) . . ? O4 Cd2 O3 52.80(8) . . ? O2 Cd2 O1 52.22(9) 1_455 1_455 ? N5 Cd2 O1 91.58(9) . 1_455 ? N3 Cd2 O1 100.19(9) . 1_455 ? N4 Cd2 O1 90.30(10) . 1_455 ? O4 Cd2 O1 134.57(8) . 1_455 ? O3 Cd2 O1 171.40(8) . 1_455 ? C13 N1 C8 119.0(3) . . ? C13 N1 Cd1 123.5(2) . . ? C8 N1 Cd1 117.5(2) . . ? C14 N2 C9 118.7(3) . . ? C14 N2 Cd1 123.7(2) . . ? C9 N2 Cd1 117.6(2) . . ? C26 N3 C39 119.3(3) . . ? C26 N3 Cd2 119.1(2) . . ? C39 N3 Cd2 121.5(2) . . ? C45 N4 C35 118.1(3) . . ? C45 N4 Cd2 124.5(3) . . ? C35 N4 Cd2 117.2(2) . . ? C25 N5 C19 118.5(3) . . ? C25 N5 Cd2 118.4(2) . . ? C19 N5 Cd2 122.3(2) . . ? C38 N6 C23 126.4(3) . . ? C24 O1 Cd2 85.2(2) . 1_655 ? C24 O2 Cd2 100.8(2) . 1_655 ? C20 O3 Cd2 91.26(18) . . ? C20 O4 Cd2 94.3(2) . . ? C1 O5 Cd1 97.23(18) . . ? C1 O6 Cd1 87.68(17) . . ? C4 O7 Cd1 101.0(2) . 1_455 ? 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 O6 C1 C2 C3 -14.9(4) . . . . ? O5 C1 C2 C3 163.5(3) . . . . ? O6 C1 C2 C7 164.2(3) . . . . ? O5 C1 C2 C7 -17.4(4) . . . . ? C7 C2 C3 C5 2.1(5) . . . . ? C1 C2 C3 C5 -178.8(3) . . . . ? C2 C3 C5 C6 -2.5(5) . . . . ? C2 C3 C5 C4 180.0(3) . . . . ? O8 C4 C5 C6 -172.6(3) . . . . ? O7 C4 C5 C6 8.2(5) . . . . ? O8 C4 C5 C3 4.9(5) . . . . ? O7 C4 C5 C3 -174.2(3) . . . . ? C3 C5 C6 C10 1.0(5) . . . . ? C4 C5 C6 C10 178.6(3) . . . . ? C3 C2 C7 C10 -0.3(5) . . . . ? C1 C2 C7 C10 -179.3(3) . . . . ? N1 C8 C9 N2 4.2(4) . . . . ? C12 C8 C9 N2 -176.0(3) . . . . ? N1 C8 C9 C11 -176.0(3) . . . . ? C12 C8 C9 C11 3.9(5) . . . . ? C5 C6 C10 C7 0.9(5) . . . . ? C2 C7 C10 C6 -1.2(5) . . . . ? N2 C9 C11 C17 0.8(5) . . . . ? C8 C9 C11 C17 -179.1(3) . . . . ? N1 C8 C12 C16 0.1(5) . . . . ? C9 C8 C12 C16 -179.7(3) . . . . ? N1 C13 C15 C16 0.0(6) . . . . ? C13 C15 C16 C12 -0.3(6) . . . . ? C8 C12 C16 C15 0.3(5) . . . . ? C9 C11 C17 C18 -0.4(5) . . . . ? C11 C17 C18 C14 -0.4(6) . . . . ? N2 C14 C18 C17 0.9(6) . . . . ? O4 C20 C21 C28 -17.3(5) . . . . ? O3 C20 C21 C28 160.6(3) . . . . ? O4 C20 C21 C22 164.2(3) . . . . ? O3 C20 C21 C22 -17.8(5) . . . . ? C28 C21 C22 C27 1.2(5) . . . . ? C20 C21 C22 C27 179.6(3) . . . . ? C34 C23 C25 N5 -0.6(5) . . . . ? N6 C23 C25 N5 178.6(3) . . . . ? C21 C22 C27 C30 -0.4(5) . . . . ? C21 C22 C27 C24 -179.4(3) . . . . ? O1 C24 C27 C22 10.5(5) . . . . ? O2 C24 C27 C22 -172.5(3) . . . . ? O1 C24 C27 C30 -168.4(3) . . . . ? O2 C24 C27 C30 8.5(5) . . . . ? C22 C21 C28 C42 -1.1(5) . . . . ? C20 C21 C28 C42 -179.6(3) . . . . ? N5 C19 C29 C34 -2.0(6) . . . . ? C22 C27 C30 C42 -0.4(5) . . . . ? C24 C27 C30 C42 178.6(3) . . . . ? C19 C29 C34 C23 0.7(6) . . . . ? C25 C23 C34 C29 0.5(5) . . . . ? N6 C23 C34 C29 -178.6(3) . . . . ? N3 C26 C35 N4 4.3(5) . . . . ? C36 C26 C35 N4 -175.7(3) . . . . ? N3 C26 C35 C49 -176.4(4) . . . . ? C36 C26 C35 C49 3.5(6) . . . . ? C41 C31 C36 C26 -0.7(6) . . . . ? N3 C26 C36 C31 1.0(5) . . . . ? C35 C26 C36 C31 -179.0(3) . . . . ? C40 C32 C37 C43 -2.2(6) . . . . ? C44 C32 C37 C43 179.6(4) . . . . ? C43 C33 C38 O10 -166.8(4) . . . . ? C46 C33 C38 O10 11.1(6) . . . . ? C43 C33 C38 N6 12.5(6) . . . . ? C46 C33 C38 N6 -169.7(4) . . . . ? C37 C32 C40 C46 2.8(7) . . . . ? C44 C32 C40 C46 -179.0(4) . . . . ? C36 C31 C41 C39 0.8(6) . . . . ? N3 C39 C41 C31 -1.1(6) . . . . ? C27 C30 C42 C28 0.4(6) . . . . ? C21 C28 C42 C30 0.3(6) . . . . ? C46 C33 C43 C37 2.6(6) . . . . ? C38 C33 C43 C37 -179.6(4) . . . . ? C32 C37 C43 C33 -0.5(6) . . . . ? C40 C32 C44 O12 -15.2(8) . . . . ? C37 C32 C44 O12 163.0(5) . . . . ? C40 C32 C44 O11 163.7(4) . . . . ? C37 C32 C44 O11 -18.1(6) . . . . ? C32 C40 C46 C33 -0.7(8) . . . . ? C43 C33 C46 C40 -2.0(7) . . . . ? C38 C33 C46 C40 -179.9(4) . . . . ? N4 C45 C47 C48 -0.5(8) . . . . ? C45 C47 C48 C49 2.5(8) . . . . ? C47 C48 C49 C35 -3.2(8) . . . . ? N4 C35 C49 C48 2.0(7) . . . . ? C26 C35 C49 C48 -177.2(4) . . . . ? C15 C13 N1 C8 0.4(5) . . . . ? C15 C13 N1 Cd1 -177.4(3) . . . . ? C12 C8 N1 C13 -0.4(4) . . . . ? C9 C8 N1 C13 179.4(3) . . . . ? C12 C8 N1 Cd1 177.5(2) . . . . ? C9 C8 N1 Cd1 -2.7(3) . . . . ? O7 Cd1 N1 C13 85.4(3) 1_655 . . . ? O5 Cd1 N1 C13 -94.8(3) . . . . ? O9 Cd1 N1 C13 1.1(3) . . . . ? N2 Cd1 N1 C13 178.4(3) . . . . ? O6 Cd1 N1 C13 -92.9(2) . . . . ? O7 Cd1 N1 C8 -92.4(2) 1_655 . . . ? O5 Cd1 N1 C8 87.4(2) . . . . ? O9 Cd1 N1 C8 -176.7(2) . . . . ? N2 Cd1 N1 C8 0.6(2) . . . . ? O6 Cd1 N1 C8 89.2(2) . . . . ? C18 C14 N2 C9 -0.6(5) . . . . ? C18 C14 N2 Cd1 -177.2(3) . . . . ? C11 C9 N2 C14 -0.3(4) . . . . ? C8 C9 N2 C14 179.6(3) . . . . ? C11 C9 N2 Cd1 176.6(2) . . . . ? C8 C9 N2 Cd1 -3.6(3) . . . . ? O7 Cd1 N2 C14 -47.6(3) 1_655 . . . ? O5 Cd1 N2 C14 40.6(3) . . . . ? O9 Cd1 N2 C14 -174.7(3) . . . . ? N1 Cd1 N2 C14 178.3(3) . . . . ? O6 Cd1 N2 C14 92.1(3) . . . . ? O7 Cd1 N2 C9 135.8(2) 1_655 . . . ? O5 Cd1 N2 C9 -136.1(2) . . . . ? O9 Cd1 N2 C9 8.6(4) . . . . ? N1 Cd1 N2 C9 1.7(2) . . . . ? O6 Cd1 N2 C9 -84.6(2) . . . . ? C36 C26 N3 C39 -1.2(5) . . . . ? C35 C26 N3 C39 178.7(3) . . . . ? C36 C26 N3 Cd2 178.2(2) . . . . ? C35 C26 N3 Cd2 -1.9(4) . . . . ? C41 C39 N3 C26 1.3(6) . . . . ? C41 C39 N3 Cd2 -178.1(3) . . . . ? O2 Cd2 N3 C26 -137.6(2) 1_455 . . . ? N5 Cd2 N3 C26 84.3(5) . . . . ? N4 Cd2 N3 C26 -0.3(2) . . . . ? O4 Cd2 N3 C26 139.1(2) . . . . ? O3 Cd2 N3 C26 86.0(2) . . . . ? O1 Cd2 N3 C26 -86.8(2) 1_455 . . . ? O2 Cd2 N3 C39 41.8(3) 1_455 . . . ? N5 Cd2 N3 C39 -96.3(5) . . . . ? N4 Cd2 N3 C39 179.1(3) . . . . ? O4 Cd2 N3 C39 -41.5(3) . . . . ? O3 Cd2 N3 C39 -94.6(3) . . . . ? O1 Cd2 N3 C39 92.6(3) 1_455 . . . ? C47 C45 N4 C35 -0.7(7) . . . . ? C47 C45 N4 Cd2 -176.5(4) . . . . ? C49 C35 N4 C45 0.0(6) . . . . ? C26 C35 N4 C45 179.2(3) . . . . ? C49 C35 N4 Cd2 176.1(3) . . . . ? C26 C35 N4 Cd2 -4.6(4) . . . . ? O2 Cd2 N4 C45 -115.5(3) 1_455 . . . ? N5 Cd2 N4 C45 11.0(4) . . . . ? N3 Cd2 N4 C45 178.5(4) . . . . ? O4 Cd2 N4 C45 118.9(3) . . . . ? O3 Cd2 N4 C45 92.3(3) . . . . ? O1 Cd2 N4 C45 -80.7(3) 1_455 . . . ? O2 Cd2 N4 C35 68.6(3) 1_455 . . . ? N5 Cd2 N4 C35 -164.8(2) . . . . ? N3 Cd2 N4 C35 2.6(2) . . . . ? O4 Cd2 N4 C35 -57.0(3) . . . . ? O3 Cd2 N4 C35 -83.6(3) . . . . ? O1 Cd2 N4 C35 103.4(3) 1_455 . . . ? C23 C25 N5 C19 -0.7(5) . . . . ? C23 C25 N5 Cd2 -171.0(2) . . . . ? C29 C19 N5 C25 1.9(5) . . . . ? C29 C19 N5 Cd2 171.9(3) . . . . ? O2 Cd2 N5 C25 -5.7(3) 1_455 . . . ? N3 Cd2 N5 C25 131.4(4) . . . . ? N4 Cd2 N5 C25 -148.2(2) . . . . ? O4 Cd2 N5 C25 77.3(2) . . . . ? O3 Cd2 N5 C25 129.7(2) . . . . ? O1 Cd2 N5 C25 -57.3(2) 1_455 . . . ? O2 Cd2 N5 C19 -175.6(3) 1_455 . . . ? N3 Cd2 N5 C19 -38.5(6) . . . . ? N4 Cd2 N5 C19 41.9(3) . . . . ? O4 Cd2 N5 C19 -92.7(3) . . . . ? O3 Cd2 N5 C19 -40.2(3) . . . . ? O1 Cd2 N5 C19 132.7(3) 1_455 . . . ? O10 C38 N6 C23 0.2(6) . . . . ? C33 C38 N6 C23 -179.1(3) . . . . ? C25 C23 N6 C38 -180.0(3) . . . . ? C34 C23 N6 C38 -0.9(6) . . . . ? O2 C24 O1 Cd2 -3.6(3) . . . 1_655 ? C27 C24 O1 Cd2 173.1(3) . . . 1_655 ? O1 C24 O2 Cd2 4.3(4) . . . 1_655 ? C27 C24 O2 Cd2 -172.6(2) . . . 1_655 ? O4 C20 O3 Cd2 7.1(3) . . . . ? C21 C20 O3 Cd2 -170.8(3) . . . . ? O2 Cd2 O3 C20 0.9(3) 1_455 . . . ? N5 Cd2 O3 C20 -99.5(2) . . . . ? N3 Cd2 O3 C20 80.9(2) . . . . ? N4 Cd2 O3 C20 151.2(2) . . . . ? O4 Cd2 O3 C20 -3.93(18) . . . . ? O1 Cd2 O3 C20 -154.7(5) 1_455 . . . ? O3 C20 O4 Cd2 -7.3(3) . . . . ? C21 C20 O4 Cd2 170.6(3) . . . . ? O2 Cd2 O4 C20 -172.6(2) 1_455 . . . ? N5 Cd2 O4 C20 85.4(2) . . . . ? N3 Cd2 O4 C20 -84.9(2) . . . . ? N4 Cd2 O4 C20 -30.1(3) . . . . ? O3 Cd2 O4 C20 3.97(19) . . . . ? O1 Cd2 O4 C20 178.08(19) 1_455 . . . ? O6 C1 O5 Cd1 -0.4(3) . . . . ? C2 C1 O5 Cd1 -178.8(2) . . . . ? O7 Cd1 O5 C1 -177.58(19) 1_655 . . . ? O9 Cd1 O5 C1 -89.51(19) . . . . ? N1 Cd1 O5 C1 2.6(2) . . . . ? N2 Cd1 O5 C1 77.35(19) . . . . ? O6 Cd1 O5 C1 0.21(17) . . . . ? O5 C1 O6 Cd1 0.4(3) . . . . ? C2 C1 O6 Cd1 178.7(3) . . . . ? O7 Cd1 O6 C1 3.1(2) 1_655 . . . ? O5 Cd1 O6 C1 -0.21(17) . . . . ? O9 Cd1 O6 C1 95.36(19) . . . . ? N1 Cd1 O6 C1 -178.66(19) . . . . ? N2 Cd1 O6 C1 -107.65(19) . . . . ? O8 C4 O7 Cd1 12.5(4) . . . 1_455 ? C5 C4 O7 Cd1 -168.4(2) . . . 1_455 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.382 _refine_diff_density_min -0.557 _refine_diff_density_rms 0.076 # Attachment '- 2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 878443' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H22 N4 O6 Zn' _chemical_formula_weight 647.93 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' O O 0.0106 0.0060 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P43 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+3/4' '-x, -y, z+1/2' 'y, -x, z+1/4' _cell_length_a 9.43630(10) _cell_length_b 9.43630(10) _cell_length_c 33.2595(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2961.55(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4849 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 27.23 _exptl_crystal_description block _exptl_crystal_colour PINK _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1328 _exptl_absorpt_coefficient_mu 0.883 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7776 _exptl_absorpt_correction_T_max 0.8789 _exptl_absorpt_process_details ? _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 '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 11242 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0596 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 24.98 _reflns_number_total 4976 _reflns_number_gt 4468 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0170P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.017(10) _refine_ls_number_reflns 4976 _refine_ls_number_parameters 414 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.0707 _refine_ls_wR_factor_gt 0.0661 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _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 C1 C 0.0331(4) 0.2324(4) 0.96351(12) 0.0421(9) Uani 1 1 d . . . C2 C 1.1445(4) 0.6961(3) 0.93316(11) 0.0402(9) Uani 1 1 d . . . C3 C 0.8936(4) 0.6624(4) 0.95136(11) 0.0407(9) Uani 1 1 d . . . C4 C 0.4432(4) 0.2469(4) 0.94083(12) 0.0381(9) Uani 1 1 d . . . C5 C -0.0851(4) 0.1893(3) 0.99164(11) 0.0375(8) Uani 1 1 d . . . C6 C -0.6847(4) -0.0358(4) 1.05228(10) 0.0375(8) Uani 1 1 d . . . C7 C -0.2978(4) 0.0511(4) 0.99896(11) 0.0422(9) Uani 1 1 d . . . H7 H -0.3664 -0.0061 0.9871 0.051 Uiso 1 1 calc R . . C8 C -0.2025(4) 0.1690(4) 1.05731(11) 0.0403(9) Uani 1 1 d . . . C9 C 0.5606(4) 0.3527(3) 0.94693(11) 0.0345(8) Uani 1 1 d . . . C10 C -0.0908(4) 0.2257(4) 1.03318(11) 0.0393(9) Uani 1 1 d . . . C11 C -0.1868(4) 0.1017(4) 0.97563(11) 0.0413(9) Uani 1 1 d . . . H11 H -0.1811 0.0758 0.9487 0.050 Uiso 1 1 calc R . . C12 C -0.4296(4) 0.0219(4) 1.06216(11) 0.0421(9) Uani 1 1 d . . . C13 C 0.6841(4) 0.5379(4) 0.98522(11) 0.0436(9) Uani 1 1 d . . . C14 C 0.5711(4) 0.4362(4) 0.98255(11) 0.0405(9) Uani 1 1 d . . . C15 C 0.7710(4) 0.4620(4) 0.92034(12) 0.0455(10) Uani 1 1 d . . . H15 H 0.8388 0.4663 0.9001 0.055 Uiso 1 1 calc R . . C16 C 1.1370(4) 0.8364(3) 0.92225(11) 0.0397(9) Uani 1 1 d . . . H16 H 1.0494 0.8814 0.9225 0.048 Uiso 1 1 calc R . . C17 C 0.0108(5) 0.3348(5) 1.09266(14) 0.0674(13) Uani 1 1 d . . . H17 H 0.0811 0.3893 1.1047 0.081 Uiso 1 1 calc R . . C18 C 0.7835(4) 0.5467(3) 0.95303(11) 0.0382(9) Uani 1 1 d . . . C19 C -0.9177(4) -0.1017(4) 1.03128(12) 0.0504(10) Uani 1 1 d . . . H19 H -0.9881 -0.1062 1.0118 0.061 Uiso 1 1 calc R . . C20 C -0.3085(4) 0.0835(4) 1.03878(11) 0.0385(9) Uani 1 1 d . . . C21 C 0.6561(4) 0.3673(4) 0.91683(11) 0.0441(9) Uani 1 1 d . . . H21 H 0.6457 0.3141 0.8935 0.053 Uiso 1 1 calc R . . C22 C 1.3766(4) 0.8472(4) 0.91066(17) 0.0678(14) Uani 1 1 d . . . H22 H 1.4565 0.8987 0.9033 0.081 Uiso 1 1 calc R . . C23 C -0.7892(4) -0.0405(4) 1.02306(11) 0.0483(10) Uani 1 1 d . . . H23 H -0.7721 -0.0020 0.9978 0.058 Uiso 1 1 calc R . . C24 C 0.4740(5) 0.4293(5) 1.01465(13) 0.0633(13) Uani 1 1 d . . . H24 H 0.4002 0.3641 1.0136 0.076 Uiso 1 1 calc R . . C25 C -0.2014(4) 0.1971(4) 1.09915(12) 0.0517(10) Uani 1 1 d . . . H25 H -0.2728 0.1603 1.1153 0.062 Uiso 1 1 calc R . . C26 C -0.9398(4) -0.1565(4) 1.06916(11) 0.0463(10) Uani 1 1 d . . . H26 H -1.0270 -0.1976 1.0750 0.056 Uiso 1 1 calc R . . C27 C 1.2736(4) 0.6297(4) 0.93228(16) 0.0750(15) Uani 1 1 d . . . H27 H 1.2821 0.5347 0.9393 0.090 Uiso 1 1 calc R . . C28 C 0.0136(4) 0.3114(4) 1.05214(14) 0.0566(12) Uani 1 1 d . . . H28 H 0.0849 0.3522 1.0367 0.068 Uiso 1 1 calc R . . C29 C 0.6925(5) 0.6242(5) 1.01942(13) 0.0678(13) Uani 1 1 d . . . H29 H 0.7652 0.6904 1.0215 0.081 Uiso 1 1 calc R . . C30 C -0.7152(4) -0.0938(4) 1.08951(12) 0.0421(9) Uani 1 1 d . . . H30 H -0.6461 -0.0919 1.1094 0.051 Uiso 1 1 calc R . . C31 C 1.3915(5) 0.7078(5) 0.9206(2) 0.091(2) Uani 1 1 d . . . H31 H 1.4803 0.6651 0.9197 0.109 Uiso 1 1 calc R . . C32 C -0.0976(5) 0.2769(5) 1.11584(15) 0.0661(13) Uani 1 1 d . . . H32 H -0.0988 0.2933 1.1434 0.079 Uiso 1 1 calc R . . C33 C 0.4857(6) 0.5154(6) 1.04700(16) 0.0909(19) Uani 1 1 d . . . H33 H 0.4194 0.5096 1.0676 0.109 Uiso 1 1 calc R . . C34 C 0.5961(6) 0.6125(6) 1.04963(15) 0.095(2) Uani 1 1 d . . . H34 H 0.6040 0.6700 1.0722 0.114 Uiso 1 1 calc R . . N1 N -0.8415(3) -0.1528(3) 1.09776(9) 0.0363(7) Uani 1 1 d . . . N2 N -0.5553(3) 0.0284(4) 1.04224(10) 0.0463(8) Uani 1 1 d D . . H1 H -0.556(4) 0.081(3) 1.0215(8) 0.042(11) Uiso 1 1 d D . . N3 N 1.2525(3) 0.9110(3) 0.91113(9) 0.0412(7) Uani 1 1 d . . . N4 N 1.0252(3) 0.6158(3) 0.94380(11) 0.0467(8) Uani 1 1 d D . . H2 H 1.036(4) 0.532(2) 0.9519(12) 0.057(13) Uiso 1 1 d D . . O1 O 0.0609(3) 0.1413(3) 0.93664(8) 0.0558(7) Uani 1 1 d . . . O2 O 0.0969(3) 0.3453(3) 0.96708(11) 0.0631(8) Uani 1 1 d . . . O3 O -0.4175(3) -0.0316(3) 1.09559(8) 0.0574(8) Uani 1 1 d . . . O4 O 0.3923(2) 0.2436(2) 0.90509(8) 0.0492(6) Uani 1 1 d . . . O5 O 0.3993(3) 0.1688(3) 0.96767(9) 0.0544(7) Uani 1 1 d . . . O6 O 0.8604(3) 0.7874(3) 0.95416(9) 0.0571(8) Uani 1 1 d . . . Zn1 Zn 0.22623(4) 0.12402(4) 0.904149(13) 0.03485(10) Uani 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 C1 0.034(2) 0.037(2) 0.056(3) 0.006(2) 0.0006(19) 0.0038(16) C2 0.038(2) 0.0279(19) 0.055(2) 0.0088(18) -0.0078(19) -0.0090(15) C3 0.043(2) 0.030(2) 0.048(2) 0.0068(18) -0.0077(19) -0.0125(16) C4 0.030(2) 0.035(2) 0.049(2) 0.0008(18) -0.0063(18) -0.0102(15) C5 0.035(2) 0.0311(19) 0.046(2) 0.0026(17) 0.0089(18) 0.0021(14) C6 0.037(2) 0.042(2) 0.0330(19) 0.0091(17) 0.0030(17) -0.0043(16) C7 0.035(2) 0.051(2) 0.040(2) 0.004(2) 0.0005(18) -0.0111(16) C8 0.041(2) 0.038(2) 0.042(2) -0.0013(18) 0.0023(18) -0.0004(16) C9 0.0315(19) 0.0327(19) 0.039(2) 0.0057(17) -0.0033(17) -0.0072(14) C10 0.036(2) 0.036(2) 0.046(2) -0.0046(18) 0.0001(18) -0.0012(15) C11 0.040(2) 0.045(2) 0.039(2) 0.0029(18) 0.0067(18) -0.0051(16) C12 0.037(2) 0.050(2) 0.040(2) 0.0030(19) 0.0016(18) -0.0026(17) C13 0.047(2) 0.040(2) 0.044(2) 0.0008(18) -0.0036(19) -0.0114(16) C14 0.039(2) 0.043(2) 0.039(2) 0.0035(18) -0.0007(18) -0.0125(16) C15 0.048(2) 0.041(2) 0.047(2) 0.0040(19) 0.0064(19) -0.0159(17) C16 0.036(2) 0.0319(19) 0.051(2) 0.0067(18) -0.0068(18) -0.0075(14) C17 0.063(3) 0.069(3) 0.070(3) -0.026(3) -0.009(3) -0.022(2) C18 0.036(2) 0.034(2) 0.045(2) 0.0021(18) -0.0089(18) -0.0085(15) C19 0.048(2) 0.061(3) 0.042(2) 0.011(2) -0.009(2) -0.0139(19) C20 0.034(2) 0.042(2) 0.039(2) 0.0035(18) 0.0023(17) -0.0026(15) C21 0.046(2) 0.042(2) 0.045(2) 0.0006(18) -0.0054(18) -0.0195(17) C22 0.034(2) 0.049(2) 0.120(4) 0.027(3) 0.011(3) -0.0044(17) C23 0.051(3) 0.057(3) 0.037(2) 0.017(2) -0.006(2) -0.011(2) C24 0.072(3) 0.065(3) 0.052(3) -0.004(2) 0.019(3) -0.027(2) C25 0.045(2) 0.066(3) 0.044(2) -0.008(2) 0.003(2) -0.007(2) C26 0.036(2) 0.057(3) 0.045(2) 0.013(2) -0.0005(19) -0.0113(18) C27 0.050(3) 0.043(3) 0.131(5) 0.036(3) 0.006(3) -0.001(2) C28 0.045(2) 0.051(3) 0.074(3) -0.008(2) 0.006(2) -0.0135(19) C29 0.086(4) 0.069(3) 0.049(3) -0.014(2) 0.003(3) -0.032(3) C30 0.034(2) 0.051(2) 0.041(2) 0.007(2) -0.0043(19) -0.0021(17) C31 0.045(3) 0.057(3) 0.172(6) 0.034(3) 0.019(3) 0.003(2) C32 0.069(3) 0.069(3) 0.060(3) -0.017(3) -0.001(3) -0.009(2) C33 0.105(5) 0.095(4) 0.072(3) -0.025(3) 0.039(3) -0.042(3) C34 0.130(5) 0.098(4) 0.057(3) -0.032(3) 0.021(3) -0.049(4) N1 0.0323(16) 0.0398(17) 0.0369(17) 0.0021(15) 0.0015(14) 0.0003(13) N2 0.0375(18) 0.061(2) 0.0406(19) 0.0203(17) -0.0002(16) -0.0111(16) N3 0.0377(17) 0.0381(17) 0.048(2) 0.0090(15) -0.0030(16) -0.0080(12) N4 0.0377(19) 0.0302(18) 0.072(2) 0.0109(18) -0.0041(18) -0.0143(14) O1 0.0534(17) 0.0635(19) 0.0506(16) -0.0095(16) 0.0155(14) -0.0170(14) O2 0.0519(17) 0.0381(16) 0.099(2) 0.0108(16) 0.0192(17) -0.0067(13) O3 0.0445(17) 0.086(2) 0.0418(16) 0.0207(17) -0.0050(14) -0.0131(15) O4 0.0463(15) 0.0613(16) 0.0400(14) 0.0056(16) -0.0043(15) -0.0261(12) O5 0.0521(17) 0.0575(18) 0.0536(17) 0.0258(15) -0.0102(14) -0.0243(13) O6 0.0515(17) 0.0324(15) 0.087(2) 0.0044(15) 0.0005(16) -0.0116(12) Zn1 0.0352(2) 0.0340(2) 0.03538(19) 0.0070(2) -0.0020(2) -0.00938(17) _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 C1 O2 1.229(4) . ? C1 O1 1.268(4) . ? C1 C5 1.512(5) . ? C2 C27 1.371(5) . ? C2 C16 1.374(4) . ? C2 N4 1.403(4) . ? C3 O6 1.224(4) . ? C3 N4 1.341(5) . ? C3 C18 1.508(4) . ? C4 O5 1.229(4) . ? C4 O4 1.283(4) . ? C4 C9 1.505(4) . ? C5 C11 1.374(5) . ? C5 C10 1.424(5) . ? C6 C30 1.384(5) . ? C6 C23 1.385(5) . ? C6 N2 1.403(4) . ? C7 C20 1.363(5) . ? C7 C11 1.388(5) . ? C7 H7 0.9300 . ? C8 C25 1.417(5) . ? C8 C20 1.426(5) . ? C8 C10 1.428(5) . ? C9 C21 1.354(5) . ? C9 C14 1.426(5) . ? C10 C28 1.423(5) . ? C11 H11 0.9300 . ? C12 O3 1.227(4) . ? C12 N2 1.360(4) . ? C12 C20 1.499(5) . ? C13 C29 1.401(5) . ? C13 C18 1.426(5) . ? C13 C14 1.438(5) . ? C14 C24 1.408(5) . ? C15 C18 1.355(5) . ? C15 C21 1.410(4) . ? C15 H15 0.9300 . ? C16 N3 1.349(4) . ? C16 H16 0.9300 . ? C17 C28 1.366(6) . ? C17 C32 1.393(6) . ? C17 H17 0.9300 . ? C19 C23 1.370(5) . ? C19 C26 1.378(5) . ? C19 H19 0.9300 . ? C21 H21 0.9300 . ? C22 N3 1.317(4) . ? C22 C31 1.364(5) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C33 1.353(6) . ? C24 H24 0.9300 . ? C25 C32 1.354(6) . ? C25 H25 0.9300 . ? C26 N1 1.329(4) . ? C26 H26 0.9300 . ? C27 C31 1.390(6) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C34 1.360(6) . ? C29 H29 0.9300 . ? C30 N1 1.344(4) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.390(7) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? N1 Zn1 2.026(3) 4_455 ? N2 H1 0.853(18) . ? N3 Zn1 2.039(3) 1_665 ? N4 H2 0.840(19) . ? O1 Zn1 1.905(3) . ? O4 Zn1 1.931(2) . ? Zn1 N1 2.026(3) 2_564 ? Zn1 N3 2.039(3) 1_445 ? 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 C1 O1 123.7(4) . . ? O2 C1 C5 122.3(4) . . ? O1 C1 C5 114.0(3) . . ? C27 C2 C16 118.7(3) . . ? C27 C2 N4 118.1(3) . . ? C16 C2 N4 123.1(3) . . ? O6 C3 N4 124.6(3) . . ? O6 C3 C18 121.2(3) . . ? N4 C3 C18 114.1(3) . . ? O5 C4 O4 122.2(3) . . ? O5 C4 C9 123.2(3) . . ? O4 C4 C9 114.6(3) . . ? C11 C5 C10 119.6(3) . . ? C11 C5 C1 115.9(3) . . ? C10 C5 C1 124.3(3) . . ? C30 C6 C23 117.8(3) . . ? C30 C6 N2 124.4(3) . . ? C23 C6 N2 117.8(3) . . ? C20 C7 C11 121.5(4) . . ? C20 C7 H7 119.3 . . ? C11 C7 H7 119.3 . . ? C25 C8 C20 122.4(3) . . ? C25 C8 C10 118.5(3) . . ? C20 C8 C10 119.1(3) . . ? C21 C9 C14 120.8(3) . . ? C21 C9 C4 117.2(3) . . ? C14 C9 C4 122.0(3) . . ? C28 C10 C5 122.7(3) . . ? C28 C10 C8 118.3(4) . . ? C5 C10 C8 118.9(3) . . ? C5 C11 C7 121.2(3) . . ? C5 C11 H11 119.4 . . ? C7 C11 H11 119.4 . . ? O3 C12 N2 122.8(3) . . ? O3 C12 C20 124.0(3) . . ? N2 C12 C20 113.3(3) . . ? C29 C13 C18 122.6(3) . . ? C29 C13 C14 118.7(4) . . ? C18 C13 C14 118.7(3) . . ? C24 C14 C9 124.0(3) . . ? C24 C14 C13 117.8(4) . . ? C9 C14 C13 118.1(3) . . ? C18 C15 C21 120.5(4) . . ? C18 C15 H15 119.8 . . ? C21 C15 H15 119.8 . . ? N3 C16 C2 122.3(3) . . ? N3 C16 H16 118.9 . . ? C2 C16 H16 118.9 . . ? C28 C17 C32 119.8(4) . . ? C28 C17 H17 120.1 . . ? C32 C17 H17 120.1 . . ? C15 C18 C13 120.8(3) . . ? C15 C18 C3 117.2(3) . . ? C13 C18 C3 121.5(3) . . ? C23 C19 C26 118.3(4) . . ? C23 C19 H19 120.8 . . ? C26 C19 H19 120.8 . . ? C7 C20 C8 119.6(3) . . ? C7 C20 C12 118.3(3) . . ? C8 C20 C12 122.0(3) . . ? C9 C21 C15 121.0(3) . . ? C9 C21 H21 119.5 . . ? C15 C21 H21 119.5 . . ? N3 C22 C31 122.0(4) . . ? N3 C22 H22 119.0 . . ? C31 C22 H22 119.0 . . ? C19 C23 C6 120.2(3) . . ? C19 C23 H23 119.9 . . ? C6 C23 H23 119.9 . . ? C33 C24 C14 121.5(4) . . ? C33 C24 H24 119.3 . . ? C14 C24 H24 119.3 . . ? C32 C25 C8 120.8(4) . . ? C32 C25 H25 119.6 . . ? C8 C25 H25 119.6 . . ? N1 C26 C19 122.6(3) . . ? N1 C26 H26 118.7 . . ? C19 C26 H26 118.7 . . ? C2 C27 C31 118.4(4) . . ? C2 C27 H27 120.8 . . ? C31 C27 H27 120.8 . . ? C17 C28 C10 121.1(4) . . ? C17 C28 H28 119.5 . . ? C10 C28 H28 119.5 . . ? C34 C29 C13 121.0(4) . . ? C34 C29 H29 119.5 . . ? C13 C29 H29 119.5 . . ? N1 C30 C6 122.1(3) . . ? N1 C30 H30 119.0 . . ? C6 C30 H30 119.0 . . ? C22 C31 C27 119.8(4) . . ? C22 C31 H31 120.1 . . ? C27 C31 H31 120.1 . . ? C25 C32 C17 121.5(4) . . ? C25 C32 H32 119.2 . . ? C17 C32 H32 119.2 . . ? C24 C33 C34 120.5(5) . . ? C24 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C29 C34 C33 120.5(4) . . ? C29 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C26 N1 C30 118.9(3) . . ? C26 N1 Zn1 122.8(2) . 4_455 ? C30 N1 Zn1 118.2(2) . 4_455 ? C12 N2 C6 128.6(3) . . ? C12 N2 H1 115(2) . . ? C6 N2 H1 116(2) . . ? C22 N3 C16 118.9(3) . . ? C22 N3 Zn1 123.9(2) . 1_665 ? C16 N3 Zn1 116.6(2) . 1_665 ? C3 N4 C2 127.8(3) . . ? C3 N4 H2 111(3) . . ? C2 N4 H2 120(3) . . ? C1 O1 Zn1 128.9(2) . . ? C4 O4 Zn1 109.5(2) . . ? O1 Zn1 O4 127.24(12) . . ? O1 Zn1 N1 103.38(12) . 2_564 ? O4 Zn1 N1 101.47(11) . 2_564 ? O1 Zn1 N3 96.86(12) . 1_445 ? O4 Zn1 N3 118.40(11) . 1_445 ? N1 Zn1 N3 107.78(12) 2_564 1_445 ? 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 C1 C5 C11 151.4(4) . . . . ? O1 C1 C5 C11 -29.6(5) . . . . ? O2 C1 C5 C10 -33.0(6) . . . . ? O1 C1 C5 C10 146.0(3) . . . . ? O5 C4 C9 C21 140.2(4) . . . . ? O4 C4 C9 C21 -39.5(5) . . . . ? O5 C4 C9 C14 -40.5(5) . . . . ? O4 C4 C9 C14 139.8(3) . . . . ? C11 C5 C10 C28 177.6(4) . . . . ? C1 C5 C10 C28 2.2(6) . . . . ? C11 C5 C10 C8 0.4(5) . . . . ? C1 C5 C10 C8 -175.0(3) . . . . ? C25 C8 C10 C28 -1.9(5) . . . . ? C20 C8 C10 C28 179.6(3) . . . . ? C25 C8 C10 C5 175.4(4) . . . . ? C20 C8 C10 C5 -3.1(5) . . . . ? C10 C5 C11 C7 2.0(5) . . . . ? C1 C5 C11 C7 177.8(3) . . . . ? C20 C7 C11 C5 -1.6(6) . . . . ? C21 C9 C14 C24 178.5(4) . . . . ? C4 C9 C14 C24 -0.8(6) . . . . ? C21 C9 C14 C13 1.2(5) . . . . ? C4 C9 C14 C13 -178.0(3) . . . . ? C29 C13 C14 C24 0.3(6) . . . . ? C18 C13 C14 C24 -179.9(4) . . . . ? C29 C13 C14 C9 177.7(4) . . . . ? C18 C13 C14 C9 -2.5(5) . . . . ? C27 C2 C16 N3 -0.7(6) . . . . ? N4 C2 C16 N3 -178.3(4) . . . . ? C21 C15 C18 C13 2.6(6) . . . . ? C21 C15 C18 C3 -169.5(3) . . . . ? C29 C13 C18 C15 -179.6(4) . . . . ? C14 C13 C18 C15 0.6(5) . . . . ? C29 C13 C18 C3 -7.8(6) . . . . ? C14 C13 C18 C3 172.4(3) . . . . ? O6 C3 C18 C15 119.2(4) . . . . ? N4 C3 C18 C15 -56.3(5) . . . . ? O6 C3 C18 C13 -52.8(5) . . . . ? N4 C3 C18 C13 131.7(4) . . . . ? C11 C7 C20 C8 -1.2(6) . . . . ? C11 C7 C20 C12 -178.5(3) . . . . ? C25 C8 C20 C7 -174.9(4) . . . . ? C10 C8 C20 C7 3.5(5) . . . . ? C25 C8 C20 C12 2.3(6) . . . . ? C10 C8 C20 C12 -179.3(3) . . . . ? O3 C12 C20 C7 135.1(4) . . . . ? N2 C12 C20 C7 -43.7(5) . . . . ? O3 C12 C20 C8 -42.2(6) . . . . ? N2 C12 C20 C8 139.1(4) . . . . ? C14 C9 C21 C15 2.0(5) . . . . ? C4 C9 C21 C15 -178.7(3) . . . . ? C18 C15 C21 C9 -4.0(6) . . . . ? C26 C19 C23 C6 0.6(6) . . . . ? C30 C6 C23 C19 -0.3(6) . . . . ? N2 C6 C23 C19 -179.9(4) . . . . ? C9 C14 C24 C33 -177.1(5) . . . . ? C13 C14 C24 C33 0.2(7) . . . . ? C20 C8 C25 C32 178.9(4) . . . . ? C10 C8 C25 C32 0.5(6) . . . . ? C23 C19 C26 N1 -0.4(6) . . . . ? C16 C2 C27 C31 0.5(7) . . . . ? N4 C2 C27 C31 178.2(5) . . . . ? C32 C17 C28 C10 -1.5(7) . . . . ? C5 C10 C28 C17 -174.7(4) . . . . ? C8 C10 C28 C17 2.5(6) . . . . ? C18 C13 C29 C34 -179.8(5) . . . . ? C14 C13 C29 C34 0.0(7) . . . . ? C23 C6 C30 N1 -0.3(6) . . . . ? N2 C6 C30 N1 179.2(3) . . . . ? N3 C22 C31 C27 -0.9(9) . . . . ? C2 C27 C31 C22 0.3(9) . . . . ? C8 C25 C32 C17 0.4(7) . . . . ? C28 C17 C32 C25 0.0(7) . . . . ? C14 C24 C33 C34 -0.9(9) . . . . ? C13 C29 C34 C33 -0.7(9) . . . . ? C24 C33 C34 C29 1.1(9) . . . . ? C19 C26 N1 C30 -0.2(6) . . . . ? C19 C26 N1 Zn1 177.6(3) . . . 4_455 ? C6 C30 N1 C26 0.5(6) . . . . ? C6 C30 N1 Zn1 -177.4(3) . . . 4_455 ? O3 C12 N2 C6 -8.6(6) . . . . ? C20 C12 N2 C6 170.1(3) . . . . ? C30 C6 N2 C12 14.7(6) . . . . ? C23 C6 N2 C12 -165.8(4) . . . . ? C31 C22 N3 C16 0.7(7) . . . . ? C31 C22 N3 Zn1 171.2(4) . . . 1_665 ? C2 C16 N3 C22 0.1(6) . . . . ? C2 C16 N3 Zn1 -171.1(3) . . . 1_665 ? O6 C3 N4 C2 -8.0(7) . . . . ? C18 C3 N4 C2 167.3(4) . . . . ? C27 C2 N4 C3 171.0(4) . . . . ? C16 C2 N4 C3 -11.4(6) . . . . ? O2 C1 O1 Zn1 16.8(6) . . . . ? C5 C1 O1 Zn1 -162.2(2) . . . . ? O5 C4 O4 Zn1 8.6(4) . . . . ? C9 C4 O4 Zn1 -171.7(2) . . . . ? C1 O1 Zn1 O4 0.3(4) . . . . ? C1 O1 Zn1 N1 -115.6(3) . . . 2_564 ? C1 O1 Zn1 N3 134.2(3) . . . 1_445 ? C4 O4 Zn1 O1 55.7(3) . . . . ? C4 O4 Zn1 N1 172.5(2) . . . 2_564 ? C4 O4 Zn1 N3 -69.8(3) . . . 1_445 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.204 _refine_diff_density_min -0.220 _refine_diff_density_rms 0.040 # Attachment '- 3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 878444' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H39 Cd N6 O7' _chemical_formula_weight 948.27 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' O O 0.0106 0.0060 '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' 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 9.0717(3) _cell_length_b 9.5953(3) _cell_length_c 24.5297(9) _cell_angle_alpha 79.486(2) _cell_angle_beta 85.167(2) _cell_angle_gamma 88.973(2) _cell_volume 2091.88(12) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6550 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 22.26 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 970 _exptl_absorpt_coefficient_mu 0.586 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8919 _exptl_absorpt_correction_T_max 0.9331 _exptl_absorpt_process_details ? _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 '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 30171 _diffrn_reflns_av_R_equivalents 0.0519 _diffrn_reflns_av_sigmaI/netI 0.0467 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7354 _reflns_number_gt 6251 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0539P)^2^+2.3697P] 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 SHELXL _refine_ls_extinction_coef 0.0026(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7354 _refine_ls_number_parameters 578 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0465 _refine_ls_wR_factor_ref 0.1195 _refine_ls_wR_factor_gt 0.1093 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _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 C1 C -0.1132(7) 0.3917(6) 0.4000(2) 0.0770(15) Uani 1 1 d . . . H1 H -0.1738 0.3230 0.3913 0.092 Uiso 1 1 calc R . . C2 C 0.4033(4) 1.4036(4) 0.03334(17) 0.0434(9) Uani 1 1 d . . . C3 C -0.0604(9) 0.4713(5) 0.2988(2) 0.0785(18) Uani 1 1 d . . . C4 C 0.1560(4) 0.8491(4) 0.81095(17) 0.0463(10) Uani 1 1 d . . . H4 H 0.1316 0.9052 0.7778 0.056 Uiso 1 1 calc R . . C5 C 0.0880(5) 0.7461(4) 0.90050(17) 0.0493(10) Uani 1 1 d . . . H5 H 0.0177 0.7303 0.9308 0.059 Uiso 1 1 calc R . . C6 C 0.4419(5) 1.5246(4) 0.05084(17) 0.0492(10) Uani 1 1 d . . . H6 H 0.4033 1.5418 0.0853 0.059 Uiso 1 1 calc R . . C7 C 0.1975(4) 1.0486(5) 0.27203(17) 0.0456(9) Uani 1 1 d . . . C8 C 0.2390(4) 1.0078(5) 0.44787(16) 0.0466(10) Uani 1 1 d . . . C9 C 0.0720(5) 0.6205(4) 0.16192(17) 0.0487(10) Uani 1 1 d . . . C10 C 0.3047(5) 1.2931(5) 0.0707(2) 0.0528(11) Uani 1 1 d . . . C11 C 0.4626(4) 1.3788(4) -0.01782(17) 0.0480(10) Uani 1 1 d . . . H11 H 0.4381 1.2965 -0.0300 0.058 Uiso 1 1 calc R . . C12 C 0.1780(5) 1.1281(5) 0.41766(18) 0.0553(11) Uani 1 1 d . . . H12 H 0.1438 1.2009 0.4358 0.066 Uiso 1 1 calc R . . C13 C 0.2131(4) 1.0350(4) 0.33282(16) 0.0431(9) Uani 1 1 d . . . C14 C 0.4962(4) 0.5112(4) 0.46935(18) 0.0505(10) Uani 1 1 d . . . C15 C 0.1672(5) 1.1416(5) 0.36136(17) 0.0534(11) Uani 1 1 d . . . H15 H 0.1280 1.2245 0.3420 0.064 Uiso 1 1 calc R . . C16 C 0.3169(5) 0.9678(6) 0.68243(18) 0.0579(12) Uani 1 1 d . . . C17 C 0.2747(5) 0.9147(5) 0.36258(17) 0.0568(11) Uani 1 1 d . . . H17 H 0.3073 0.8414 0.3444 0.068 Uiso 1 1 calc R . . C18 C 0.3308(5) 0.7098(5) 0.86140(18) 0.0534(11) Uani 1 1 d . . . H18 H 0.4244 0.6696 0.8644 0.064 Uiso 1 1 calc R . . C19 C 0.0929(5) 0.7525(4) 0.17419(17) 0.0499(10) Uani 1 1 d . . . H19 H 0.0970 0.7593 0.2114 0.060 Uiso 1 1 calc R . . C20 C 0.1643(5) 1.0690(5) 0.54185(17) 0.0550(11) Uani 1 1 d . . . H20 H 0.0905 1.1274 0.5260 0.066 Uiso 1 1 calc R . . C21 C 0.1827(5) 1.0592(5) 0.59778(18) 0.0580(12) Uani 1 1 d . . . H21 H 0.1223 1.1122 0.6189 0.070 Uiso 1 1 calc R . . C22 C 0.2902(5) 0.9714(5) 0.62272(17) 0.0542(11) Uani 1 1 d . . . C23 C 0.2882(5) 0.9021(5) 0.41890(18) 0.0613(12) Uani 1 1 d . . . H23 H 0.3312 0.8208 0.4379 0.074 Uiso 1 1 calc R . . C24 C 0.0803(6) 0.7346(5) 0.0672(2) 0.0704(14) Uani 1 1 d . . . H24 H 0.0753 0.7309 0.0298 0.085 Uiso 1 1 calc R . . C25 C 0.4863(6) 0.5550(5) 0.3529(2) 0.0618(12) Uani 1 1 d . . . C26 C 0.4661(5) 0.8547(6) 0.1723(2) 0.0670(13) Uani 1 1 d . . . H26 H 0.4036 0.8254 0.2042 0.080 Uiso 1 1 calc R . . C27 C 0.3789(5) 0.8945(6) 0.59007(18) 0.0673(14) Uani 1 1 d . . . H27 H 0.4514 0.8347 0.6062 0.081 Uiso 1 1 calc R . . C28 C 0.2248(5) 0.6849(5) 0.90594(19) 0.0622(12) Uani 1 1 d . . . H28 H 0.2461 0.6274 0.9392 0.075 Uiso 1 1 calc R . . C29 C 0.1011(5) 0.8611(5) 0.08361(18) 0.0578(12) Uani 1 1 d . . . H29 H 0.1111 0.9428 0.0566 0.069 Uiso 1 1 calc R . . C30 C 0.4135(5) 0.8284(6) 0.76506(17) 0.0590(12) Uani 1 1 d . . . H30A H 0.4614 0.9161 0.7678 0.071 Uiso 1 1 calc R . . H30B H 0.4878 0.7541 0.7688 0.071 Uiso 1 1 calc R . . C31 C 0.5791(6) 0.6154(5) 0.4344(2) 0.0703(14) Uani 1 1 d . . . H31 H 0.6394 0.6729 0.4497 0.084 Uiso 1 1 calc R . . C32 C 0.5246(6) 1.0122(5) 0.0940(2) 0.0751(15) Uani 1 1 d . . . H32 H 0.5036 1.0945 0.0693 0.090 Uiso 1 1 calc R . . C33 C 0.3616(5) 0.9050(6) 0.53414(19) 0.0697(15) Uani 1 1 d . . . H33 H 0.4228 0.8524 0.5131 0.084 Uiso 1 1 calc R . . C34 C 0.0609(8) 0.4865(5) 0.20499(19) 0.0806(18) Uani 1 1 d . . . H34A H -0.0283 0.4367 0.2008 0.097 Uiso 1 1 calc R . . H34B H 0.1444 0.4260 0.1979 0.097 Uiso 1 1 calc R . . C35 C 0.5747(6) 0.6365(6) 0.3775(2) 0.0748(15) Uani 1 1 d . . . H35 H 0.6327 0.7072 0.3552 0.090 Uiso 1 1 calc R . . C36 C 0.2543(4) 0.9927(5) 0.50874(17) 0.0494(10) Uani 1 1 d . . . C37 C 0.2967(4) 0.7941(4) 0.81291(16) 0.0430(9) Uani 1 1 d . . . C38 C -0.0100(7) 0.4978(5) 0.4703(2) 0.0755(16) Uani 1 1 d . . . C39 C 0.0668(6) 0.6132(5) 0.10677(19) 0.0589(12) Uani 1 1 d . . . H39 H 0.0541 0.5262 0.0962 0.071 Uiso 1 1 calc R . . C40 C 0.6819(6) 0.8183(6) 0.1168(2) 0.0762(16) Uani 1 1 d . . . H40 H 0.7663 0.7664 0.1092 0.091 Uiso 1 1 calc R . . C41 C 0.5883(6) 0.7731(6) 0.1633(2) 0.0740(16) Uani 1 1 d . . . C42 C 0.4077(7) 0.4328(6) 0.4441(2) 0.091(2) Uani 1 1 d . . . H42 H 0.3490 0.3622 0.4661 0.109 Uiso 1 1 calc R . . C43 C -0.0411(7) 0.4858(5) 0.3578(2) 0.0730(16) Uani 1 1 d . . . C44 C -0.0974(7) 0.3974(6) 0.4551(2) 0.0778(16) Uani 1 1 d . . . H44 H -0.1472 0.3315 0.4828 0.093 Uiso 1 1 calc R . . C45 C 0.4803(9) 0.5701(6) 0.2916(3) 0.0849(17) Uani 1 1 d . . . C46 C 0.6499(6) 0.9387(6) 0.0826(3) 0.0882(19) Uani 1 1 d . . . H46 H 0.7129 0.9717 0.0511 0.106 Uiso 1 1 calc R . . C47 C 0.0433(10) 0.5894(6) 0.3717(2) 0.112(3) Uani 1 1 d . . . H47 H 0.0926 0.6550 0.3438 0.134 Uiso 1 1 calc R . . C48 C 0.0556(10) 0.5967(6) 0.4271(2) 0.116(3) Uani 1 1 d . . . H48 H 0.1095 0.6703 0.4355 0.139 Uiso 1 1 calc R . . C49 C 0.4029(8) 0.4549(6) 0.3877(3) 0.104(2) Uani 1 1 d . . . H49 H 0.3401 0.3994 0.3726 0.125 Uiso 1 1 calc R . . C50 C 0.6138(10) 0.6341(9) 0.2007(3) 0.155(4) Uani 1 1 d . . . H50A H 0.5504 0.5634 0.1911 0.186 Uiso 1 1 calc R . . H50B H 0.7154 0.6051 0.1934 0.186 Uiso 1 1 calc R . . Cd1 Cd 0.19158(3) 1.08434(3) 0.159232(11) 0.03991(12) Uani 1 1 d . . . N1 N 0.0518(3) 0.8273(3) 0.85336(13) 0.0411(7) Uani 1 1 d . . . N2 N 0.4311(4) 0.9723(4) 0.13848(15) 0.0540(9) Uani 1 1 d . . . N3 N 0.1078(4) 0.8719(3) 0.13629(14) 0.0457(8) Uani 1 1 d . . . N4 N 0.0581(7) 0.5085(4) 0.26187(16) 0.0858(16) Uani 1 1 d . . . H4A H 0.1335 0.5462 0.2725 0.103 Uiso 1 1 calc R . . N5 N 0.5864(6) 0.6350(8) 0.2596(2) 0.131(3) Uani 1 1 d . . . H5A H 0.6461 0.6829 0.2744 0.158 Uiso 1 1 calc R . . N6 N 0.3603(4) 0.8432(4) 0.71046(14) 0.0571(10) Uani 1 1 d . . . H6A H 0.3564 0.7692 0.6954 0.069 Uiso 1 1 calc R . . O1 O -0.1757(6) 0.4268(6) 0.28548(17) 0.1062(16) Uani 1 1 d . . . O2 O 0.3818(10) 0.5246(8) 0.2716(2) 0.217(5) Uani 1 1 d . . . O3 O 0.2440(4) 1.2021(4) 0.04991(15) 0.0700(9) Uani 1 1 d . . . O4 O 0.2947(3) 1.2977(3) 0.12167(13) 0.0607(8) Uani 1 1 d . . . O5 O 0.1735(4) 1.1666(4) 0.24412(13) 0.0733(10) Uani 1 1 d . . . O6 O 0.2095(4) 0.9415(4) 0.25040(13) 0.0749(10) Uani 1 1 d . . . O7 O 0.3022(5) 1.0734(4) 0.70380(13) 0.0773(10) Uani 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 C1 0.114(5) 0.066(3) 0.051(3) -0.012(3) -0.007(3) 0.009(3) C2 0.039(2) 0.043(2) 0.042(2) 0.0095(18) -0.0039(17) -0.0035(17) C3 0.149(6) 0.045(3) 0.042(3) -0.008(2) -0.017(4) 0.040(3) C4 0.046(2) 0.049(2) 0.039(2) 0.0053(18) -0.0054(18) -0.0032(18) C5 0.049(2) 0.058(3) 0.037(2) 0.000(2) 0.0009(18) -0.006(2) C6 0.053(2) 0.050(2) 0.040(2) 0.0012(19) 0.0050(19) -0.0035(19) C7 0.043(2) 0.058(3) 0.036(2) -0.010(2) -0.0018(17) -0.0030(19) C8 0.042(2) 0.064(3) 0.032(2) -0.0039(19) -0.0019(17) -0.0074(19) C9 0.071(3) 0.036(2) 0.038(2) -0.0062(18) 0.006(2) -0.0041(19) C10 0.042(2) 0.044(2) 0.064(3) 0.008(2) 0.008(2) -0.0018(19) C11 0.052(2) 0.041(2) 0.046(2) 0.0029(18) -0.0001(19) -0.0089(18) C12 0.078(3) 0.049(2) 0.041(2) -0.014(2) -0.004(2) 0.002(2) C13 0.044(2) 0.051(2) 0.033(2) -0.0043(18) 0.0003(17) -0.0052(18) C14 0.044(2) 0.040(2) 0.061(3) 0.005(2) -0.001(2) 0.0047(18) C15 0.076(3) 0.046(2) 0.036(2) -0.0009(19) -0.010(2) 0.006(2) C16 0.055(3) 0.080(3) 0.036(2) -0.007(2) 0.001(2) -0.019(2) C17 0.069(3) 0.065(3) 0.036(2) -0.012(2) -0.002(2) 0.018(2) C18 0.043(2) 0.066(3) 0.048(3) -0.001(2) -0.0082(19) 0.007(2) C19 0.079(3) 0.036(2) 0.033(2) -0.0043(17) 0.001(2) -0.010(2) C20 0.055(3) 0.069(3) 0.041(3) -0.008(2) -0.006(2) 0.004(2) C21 0.059(3) 0.071(3) 0.041(3) -0.009(2) 0.006(2) -0.005(2) C22 0.049(2) 0.080(3) 0.030(2) -0.003(2) 0.0023(18) -0.013(2) C23 0.068(3) 0.075(3) 0.038(2) -0.003(2) -0.009(2) 0.022(2) C24 0.112(4) 0.064(3) 0.037(3) -0.012(2) -0.005(3) -0.010(3) C25 0.076(3) 0.048(3) 0.055(3) 0.002(2) -0.002(2) 0.010(2) C26 0.065(3) 0.086(4) 0.049(3) -0.014(3) -0.002(2) 0.020(3) C27 0.047(3) 0.114(4) 0.040(3) -0.011(3) -0.004(2) 0.011(3) C28 0.058(3) 0.076(3) 0.045(3) 0.011(2) -0.011(2) 0.006(2) C29 0.083(3) 0.048(2) 0.039(3) 0.002(2) -0.005(2) -0.008(2) C30 0.051(3) 0.089(3) 0.036(2) -0.005(2) -0.0041(19) -0.001(2) C31 0.073(3) 0.067(3) 0.064(3) 0.010(3) -0.006(3) -0.024(3) C32 0.078(4) 0.053(3) 0.088(4) -0.010(3) 0.024(3) -0.001(3) C33 0.053(3) 0.119(4) 0.036(3) -0.013(3) -0.002(2) 0.013(3) C34 0.162(6) 0.034(2) 0.045(3) -0.010(2) -0.002(3) -0.014(3) C35 0.070(3) 0.077(4) 0.065(4) 0.014(3) 0.004(3) -0.017(3) C36 0.042(2) 0.071(3) 0.034(2) -0.005(2) -0.0004(17) -0.008(2) C37 0.044(2) 0.049(2) 0.036(2) -0.0046(18) -0.0085(17) -0.0051(18) C38 0.136(5) 0.044(3) 0.047(3) -0.011(2) -0.007(3) 0.021(3) C39 0.083(3) 0.045(2) 0.050(3) -0.015(2) 0.000(2) -0.004(2) C40 0.056(3) 0.093(4) 0.084(4) -0.035(3) 0.005(3) 0.019(3) C41 0.079(4) 0.098(4) 0.048(3) -0.022(3) -0.015(3) 0.040(3) C42 0.108(5) 0.083(4) 0.071(4) 0.023(3) -0.021(3) -0.052(4) C43 0.132(5) 0.040(2) 0.046(3) -0.009(2) -0.011(3) 0.027(3) C44 0.121(5) 0.066(3) 0.044(3) -0.006(2) -0.002(3) 0.019(3) C45 0.128(6) 0.058(3) 0.067(4) -0.002(3) -0.015(4) 0.003(3) C46 0.077(4) 0.067(3) 0.113(5) -0.016(3) 0.037(3) -0.002(3) C47 0.235(9) 0.055(3) 0.046(3) -0.007(3) -0.010(4) -0.019(4) C48 0.245(9) 0.055(3) 0.048(3) -0.011(3) -0.010(4) -0.024(4) C49 0.153(6) 0.080(4) 0.074(4) 0.015(3) -0.032(4) -0.053(4) C50 0.192(8) 0.189(8) 0.060(4) 0.017(5) 0.021(5) 0.148(7) Cd1 0.04763(19) 0.03612(18) 0.03309(19) 0.00012(12) 0.00026(12) -0.00419(12) N1 0.0451(18) 0.0412(17) 0.0350(18) -0.0005(14) -0.0046(14) -0.0019(14) N2 0.055(2) 0.055(2) 0.052(2) -0.0111(18) 0.0018(18) 0.0059(17) N3 0.060(2) 0.0365(17) 0.0386(19) -0.0015(15) -0.0025(16) -0.0035(15) N4 0.181(5) 0.040(2) 0.036(2) -0.0040(18) -0.005(3) -0.027(3) N5 0.076(4) 0.247(8) 0.050(3) 0.021(4) -0.004(3) 0.056(4) N6 0.060(2) 0.079(3) 0.0323(19) -0.0102(19) -0.0026(17) -0.003(2) O1 0.114(4) 0.149(4) 0.063(3) -0.033(3) -0.030(3) 0.055(3) O2 0.353(11) 0.222(7) 0.075(4) -0.003(4) -0.029(5) -0.203(8) O3 0.061(2) 0.062(2) 0.080(2) 0.0001(18) 0.0109(17) -0.0206(17) O4 0.067(2) 0.0525(18) 0.052(2) 0.0106(15) 0.0165(16) -0.0052(15) O5 0.120(3) 0.060(2) 0.0375(18) -0.0001(16) -0.0133(18) 0.002(2) O6 0.120(3) 0.066(2) 0.0408(18) -0.0180(16) -0.0089(18) 0.013(2) O7 0.119(3) 0.070(2) 0.0421(19) -0.0059(17) -0.0071(19) -0.021(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 C1 C43 1.371(7) . ? C1 C44 1.383(7) . ? C2 C6 1.370(6) . ? C2 C11 1.383(6) . ? C2 C10 1.519(5) . ? C3 O1 1.227(8) . ? C3 N4 1.355(8) . ? C3 C43 1.503(7) . ? C4 N1 1.334(5) . ? C4 C37 1.374(6) . ? C5 N1 1.334(5) . ? C5 C28 1.369(6) . ? C6 C11 1.379(5) 2_685 ? C7 O5 1.237(5) . ? C7 O6 1.239(5) . ? C7 C13 1.492(5) . ? C7 Cd1 2.730(4) . ? C8 C23 1.388(6) . ? C8 C12 1.386(6) . ? C8 C36 1.492(5) . ? C9 C39 1.372(6) . ? C9 C19 1.374(5) . ? C9 C34 1.506(6) . ? C10 O3 1.247(5) . ? C10 O4 1.254(5) . ? C11 C6 1.379(5) 2_685 ? C12 C15 1.375(6) . ? C13 C15 1.381(6) . ? C13 C17 1.384(6) . ? C14 C42 1.367(7) . ? C14 C31 1.381(6) . ? C14 C14 1.487(9) 2_666 ? C16 O7 1.224(6) . ? C16 N6 1.336(6) . ? C16 C22 1.499(6) . ? C17 C23 1.380(6) . ? C18 C37 1.366(6) . ? C18 C28 1.383(6) . ? C19 N3 1.338(5) . ? C20 C21 1.382(6) . ? C20 C36 1.395(6) . ? C21 C22 1.385(6) . ? C22 C27 1.385(6) . ? C24 C29 1.368(6) . ? C24 C39 1.374(6) . ? C25 C49 1.357(7) . ? C25 C35 1.376(7) . ? C25 C45 1.491(8) . ? C26 N2 1.324(6) . ? C26 C41 1.371(6) . ? C27 C33 1.379(6) . ? C29 N3 1.322(5) . ? C30 N6 1.443(5) . ? C30 C37 1.507(6) . ? C31 C35 1.377(7) . ? C32 N2 1.327(6) . ? C32 C46 1.362(7) . ? C33 C36 1.388(6) . ? C34 N4 1.447(6) . ? C38 C44 1.380(8) . ? C38 C48 1.387(8) . ? C38 C38 1.492(10) 2_566 ? C40 C46 1.342(8) . ? C40 C41 1.370(7) . ? C41 C50 1.501(8) . ? C42 C49 1.366(8) . ? C43 C47 1.373(8) . ? C45 O2 1.181(8) . ? C45 N5 1.282(8) . ? C47 C48 1.387(7) . ? C50 N5 1.449(8) . ? Cd1 O4 2.269(3) . ? Cd1 O5 2.350(3) . ? Cd1 N3 2.366(3) . ? Cd1 N1 2.375(3) 2_576 ? Cd1 O6 2.417(3) . ? Cd1 N2 2.463(4) . ? N1 Cd1 2.375(3) 2_576 ? 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 C43 C1 C44 121.1(6) . . ? C6 C2 C11 119.0(4) . . ? C6 C2 C10 120.9(4) . . ? C11 C2 C10 119.9(4) . . ? O1 C3 N4 122.6(5) . . ? O1 C3 C43 121.8(6) . . ? N4 C3 C43 115.6(6) . . ? N1 C4 C37 124.4(4) . . ? N1 C5 C28 122.5(4) . . ? C2 C6 C11 120.7(4) . 2_685 ? O5 C7 O6 121.3(4) . . ? O5 C7 C13 119.5(4) . . ? O6 C7 C13 119.3(4) . . ? O5 C7 Cd1 59.2(2) . . ? O6 C7 Cd1 62.3(2) . . ? C13 C7 Cd1 175.2(3) . . ? C23 C8 C12 117.2(4) . . ? C23 C8 C36 121.0(4) . . ? C12 C8 C36 121.8(4) . . ? C39 C9 C19 116.6(4) . . ? C39 C9 C34 119.6(4) . . ? C19 C9 C34 123.7(4) . . ? O3 C10 O4 124.4(4) . . ? O3 C10 C2 119.2(4) . . ? O4 C10 C2 116.4(4) . . ? C6 C11 C2 120.3(4) 2_685 . ? C15 C12 C8 121.2(4) . . ? C15 C13 C17 117.7(4) . . ? C15 C13 C7 121.4(4) . . ? C17 C13 C7 121.0(4) . . ? C42 C14 C31 116.0(5) . . ? C42 C14 C14 123.1(5) . 2_666 ? C31 C14 C14 121.0(5) . 2_666 ? C12 C15 C13 121.6(4) . . ? O7 C16 N6 122.2(4) . . ? O7 C16 C22 121.8(5) . . ? N6 C16 C22 116.0(4) . . ? C23 C17 C13 120.8(4) . . ? C37 C18 C28 119.4(4) . . ? N3 C19 C9 124.5(4) . . ? C21 C20 C36 121.2(4) . . ? C20 C21 C22 120.7(4) . . ? C27 C22 C21 118.2(4) . . ? C27 C22 C16 120.9(4) . . ? C21 C22 C16 120.7(4) . . ? C17 C23 C8 121.6(4) . . ? C29 C24 C39 119.0(4) . . ? C49 C25 C35 116.5(5) . . ? C49 C25 C45 119.7(5) . . ? C35 C25 C45 123.8(5) . . ? N2 C26 C41 124.3(5) . . ? C22 C27 C33 121.2(5) . . ? C5 C28 C18 119.1(4) . . ? N3 C29 C24 122.7(4) . . ? N6 C30 C37 115.2(4) . . ? C35 C31 C14 121.7(5) . . ? N2 C32 C46 123.3(5) . . ? C27 C33 C36 121.0(5) . . ? N4 C34 C9 114.5(4) . . ? C31 C35 C25 121.4(5) . . ? C33 C36 C20 117.6(4) . . ? C33 C36 C8 121.0(4) . . ? C20 C36 C8 121.3(4) . . ? C18 C37 C4 117.4(4) . . ? C18 C37 C30 120.0(4) . . ? C4 C37 C30 122.6(4) . . ? C44 C38 C48 116.1(5) . . ? C44 C38 C38 122.0(6) . 2_566 ? C48 C38 C38 121.9(7) . 2_566 ? C9 C39 C24 119.9(4) . . ? C46 C40 C41 118.9(5) . . ? C40 C41 C26 117.7(5) . . ? C40 C41 C50 120.8(5) . . ? C26 C41 C50 121.4(5) . . ? C14 C42 C49 122.1(5) . . ? C1 C43 C47 118.2(5) . . ? C1 C43 C3 118.2(5) . . ? C47 C43 C3 123.6(5) . . ? C38 C44 C1 121.9(5) . . ? O2 C45 N5 119.2(7) . . ? O2 C45 C25 122.4(7) . . ? N5 C45 C25 118.4(6) . . ? C40 C46 C32 119.7(5) . . ? C43 C47 C48 120.4(6) . . ? C38 C48 C47 122.2(6) . . ? C25 C49 C42 122.4(6) . . ? N5 C50 C41 115.1(6) . . ? O4 Cd1 O5 86.00(12) . . ? O4 Cd1 N3 142.88(12) . . ? O5 Cd1 N3 130.92(12) . . ? O4 Cd1 N1 92.38(11) . 2_576 ? O5 Cd1 N1 87.45(12) . 2_576 ? N3 Cd1 N1 86.48(11) . 2_576 ? O4 Cd1 O6 129.67(13) . . ? O5 Cd1 O6 53.80(11) . . ? N3 Cd1 O6 84.16(11) . . ? N1 Cd1 O6 112.02(12) 2_576 . ? O4 Cd1 N2 88.51(12) . . ? O5 Cd1 N2 113.67(13) . . ? N3 Cd1 N2 80.20(12) . . ? N1 Cd1 N2 158.87(12) 2_576 . ? O6 Cd1 N2 83.02(13) . . ? O4 Cd1 C7 107.86(13) . . ? O5 Cd1 C7 26.88(11) . . ? N3 Cd1 C7 108.69(12) . . ? N1 Cd1 C7 101.72(11) 2_576 . ? O6 Cd1 C7 26.98(11) . . ? N2 Cd1 C7 98.08(12) . . ? C5 N1 C4 117.2(3) . . ? C5 N1 Cd1 122.6(3) . 2_576 ? C4 N1 Cd1 120.0(3) . 2_576 ? C26 N2 C32 116.0(4) . . ? C26 N2 Cd1 117.6(3) . . ? C32 N2 Cd1 126.2(3) . . ? C29 N3 C19 117.3(4) . . ? C29 N3 Cd1 120.0(3) . . ? C19 N3 Cd1 121.5(3) . . ? C3 N4 C34 121.6(5) . . ? C45 N5 C50 125.3(8) . . ? C16 N6 C30 122.3(4) . . ? C10 O4 Cd1 101.8(3) . . ? C7 O5 Cd1 94.0(3) . . ? C7 O6 Cd1 90.8(3) . . ? 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 C11 C2 C6 C11 0.7(7) . . . 2_685 ? C10 C2 C6 C11 176.7(4) . . . 2_685 ? C6 C2 C10 O3 163.5(4) . . . . ? C11 C2 C10 O3 -20.4(6) . . . . ? C6 C2 C10 O4 -19.0(6) . . . . ? C11 C2 C10 O4 157.1(4) . . . . ? C6 C2 C11 C6 -0.7(7) . . . 2_685 ? C10 C2 C11 C6 -176.8(4) . . . 2_685 ? C23 C8 C12 C15 -0.1(7) . . . . ? C36 C8 C12 C15 178.7(4) . . . . ? O5 C7 C13 C15 15.8(6) . . . . ? O6 C7 C13 C15 -164.6(4) . . . . ? Cd1 C7 C13 C15 88(4) . . . . ? O5 C7 C13 C17 -164.1(4) . . . . ? O6 C7 C13 C17 15.5(6) . . . . ? Cd1 C7 C13 C17 -92(4) . . . . ? C8 C12 C15 C13 1.6(7) . . . . ? C17 C13 C15 C12 -1.8(7) . . . . ? C7 C13 C15 C12 178.4(4) . . . . ? C15 C13 C17 C23 0.5(7) . . . . ? C7 C13 C17 C23 -179.6(4) . . . . ? C39 C9 C19 N3 0.2(7) . . . . ? C34 C9 C19 N3 177.8(5) . . . . ? C36 C20 C21 C22 -1.0(7) . . . . ? C20 C21 C22 C27 0.4(7) . . . . ? C20 C21 C22 C16 176.0(4) . . . . ? O7 C16 C22 C27 142.0(5) . . . . ? N6 C16 C22 C27 -36.8(6) . . . . ? O7 C16 C22 C21 -33.5(7) . . . . ? N6 C16 C22 C21 147.7(4) . . . . ? C13 C17 C23 C8 1.0(8) . . . . ? C12 C8 C23 C17 -1.1(7) . . . . ? C36 C8 C23 C17 180.0(4) . . . . ? C21 C22 C27 C33 0.2(8) . . . . ? C16 C22 C27 C33 -175.4(5) . . . . ? N1 C5 C28 C18 1.2(7) . . . . ? C37 C18 C28 C5 -0.3(7) . . . . ? C39 C24 C29 N3 -0.5(8) . . . . ? C42 C14 C31 C35 -1.4(8) . . . . ? C14 C14 C31 C35 179.2(5) 2_666 . . . ? C22 C27 C33 C36 -0.2(8) . . . . ? C39 C9 C34 N4 -176.2(5) . . . . ? C19 C9 C34 N4 6.3(8) . . . . ? C14 C31 C35 C25 0.5(9) . . . . ? C49 C25 C35 C31 0.9(8) . . . . ? C45 C25 C35 C31 -178.2(5) . . . . ? C27 C33 C36 C20 -0.4(8) . . . . ? C27 C33 C36 C8 177.9(5) . . . . ? C21 C20 C36 C33 1.0(7) . . . . ? C21 C20 C36 C8 -177.3(4) . . . . ? C23 C8 C36 C33 24.2(7) . . . . ? C12 C8 C36 C33 -154.6(5) . . . . ? C23 C8 C36 C20 -157.6(4) . . . . ? C12 C8 C36 C20 23.6(6) . . . . ? C28 C18 C37 C4 -0.7(6) . . . . ? C28 C18 C37 C30 176.8(4) . . . . ? N1 C4 C37 C18 1.1(6) . . . . ? N1 C4 C37 C30 -176.4(4) . . . . ? N6 C30 C37 C18 146.2(4) . . . . ? N6 C30 C37 C4 -36.4(6) . . . . ? C19 C9 C39 C24 -0.8(7) . . . . ? C34 C9 C39 C24 -178.5(5) . . . . ? C29 C24 C39 C9 1.0(8) . . . . ? C46 C40 C41 C26 -0.2(9) . . . . ? C46 C40 C41 C50 175.7(7) . . . . ? N2 C26 C41 C40 1.5(9) . . . . ? N2 C26 C41 C50 -174.4(6) . . . . ? C31 C14 C42 C49 0.8(9) . . . . ? C14 C14 C42 C49 -179.8(6) 2_666 . . . ? C44 C1 C43 C47 -2.3(9) . . . . ? C44 C1 C43 C3 178.5(5) . . . . ? O1 C3 C43 C1 31.6(8) . . . . ? N4 C3 C43 C1 -147.5(5) . . . . ? O1 C3 C43 C47 -147.5(7) . . . . ? N4 C3 C43 C47 33.4(8) . . . . ? C48 C38 C44 C1 2.9(9) . . . . ? C38 C38 C44 C1 -178.6(6) 2_566 . . . ? C43 C1 C44 C38 0.6(9) . . . . ? C49 C25 C45 O2 19.0(10) . . . . ? C35 C25 C45 O2 -161.9(8) . . . . ? C49 C25 C45 N5 -160.9(7) . . . . ? C35 C25 C45 N5 18.1(9) . . . . ? C41 C40 C46 C32 -1.0(9) . . . . ? N2 C32 C46 C40 1.1(10) . . . . ? C1 C43 C47 C48 0.6(10) . . . . ? C3 C43 C47 C48 179.7(7) . . . . ? C44 C38 C48 C47 -4.6(11) . . . . ? C38 C38 C48 C47 176.8(7) 2_566 . . . ? C43 C47 C48 C38 3.0(12) . . . . ? C35 C25 C49 C42 -1.5(10) . . . . ? C45 C25 C49 C42 177.6(6) . . . . ? C14 C42 C49 C25 0.6(12) . . . . ? C40 C41 C50 N5 140.2(7) . . . . ? C26 C41 C50 N5 -44.1(11) . . . . ? O5 C7 Cd1 O4 37.1(3) . . . . ? O6 C7 Cd1 O4 -147.7(3) . . . . ? C13 C7 Cd1 O4 -38(4) . . . . ? O6 C7 Cd1 O5 175.2(5) . . . . ? C13 C7 Cd1 O5 -75(4) . . . . ? O5 C7 Cd1 N3 -149.6(3) . . . . ? O6 C7 Cd1 N3 25.7(3) . . . . ? C13 C7 Cd1 N3 136(4) . . . . ? O5 C7 Cd1 N1 -59.3(3) . . . 2_576 ? O6 C7 Cd1 N1 115.9(3) . . . 2_576 ? C13 C7 Cd1 N1 -134(4) . . . 2_576 ? O5 C7 Cd1 O6 -175.2(5) . . . . ? C13 C7 Cd1 O6 110(4) . . . . ? O5 C7 Cd1 N2 128.1(3) . . . . ? O6 C7 Cd1 N2 -56.7(3) . . . . ? C13 C7 Cd1 N2 53(4) . . . . ? C28 C5 N1 C4 -0.8(6) . . . . ? C28 C5 N1 Cd1 174.0(3) . . . 2_576 ? C37 C4 N1 C5 -0.3(6) . . . . ? C37 C4 N1 Cd1 -175.3(3) . . . 2_576 ? C41 C26 N2 C32 -1.4(8) . . . . ? C41 C26 N2 Cd1 173.5(4) . . . . ? C46 C32 N2 C26 0.1(8) . . . . ? C46 C32 N2 Cd1 -174.3(4) . . . . ? O4 Cd1 N2 C26 149.0(4) . . . . ? O5 Cd1 N2 C26 64.0(4) . . . . ? N3 Cd1 N2 C26 -66.5(4) . . . . ? N1 Cd1 N2 C26 -118.2(4) 2_576 . . . ? O6 Cd1 N2 C26 18.7(3) . . . . ? C7 Cd1 N2 C26 41.2(4) . . . . ? O4 Cd1 N2 C32 -36.6(4) . . . . ? O5 Cd1 N2 C32 -121.6(4) . . . . ? N3 Cd1 N2 C32 107.8(4) . . . . ? N1 Cd1 N2 C32 56.1(6) 2_576 . . . ? O6 Cd1 N2 C32 -166.9(4) . . . . ? C7 Cd1 N2 C32 -144.5(4) . . . . ? C24 C29 N3 C19 -0.1(7) . . . . ? C24 C29 N3 Cd1 167.6(4) . . . . ? C9 C19 N3 C29 0.3(7) . . . . ? C9 C19 N3 Cd1 -167.3(4) . . . . ? O4 Cd1 N3 C29 -7.8(4) . . . . ? O5 Cd1 N3 C29 165.1(3) . . . . ? N1 Cd1 N3 C29 81.5(3) 2_576 . . . ? O6 Cd1 N3 C29 -165.9(3) . . . . ? N2 Cd1 N3 C29 -82.0(3) . . . . ? C7 Cd1 N3 C29 -177.3(3) . . . . ? O4 Cd1 N3 C19 159.5(3) . . . . ? O5 Cd1 N3 C19 -27.7(4) . . . . ? N1 Cd1 N3 C19 -111.2(3) 2_576 . . . ? O6 Cd1 N3 C19 1.3(3) . . . . ? N2 Cd1 N3 C19 85.2(3) . . . . ? C7 Cd1 N3 C19 -10.1(3) . . . . ? O1 C3 N4 C34 -5.5(8) . . . . ? C43 C3 N4 C34 173.6(4) . . . . ? C9 C34 N4 C3 117.1(5) . . . . ? O2 C45 N5 C50 -13.3(12) . . . . ? C25 C45 N5 C50 166.7(5) . . . . ? C41 C50 N5 C45 111.5(10) . . . . ? O7 C16 N6 C30 -9.2(7) . . . . ? C22 C16 N6 C30 169.6(4) . . . . ? C37 C30 N6 C16 91.0(5) . . . . ? O3 C10 O4 Cd1 11.8(5) . . . . ? C2 C10 O4 Cd1 -165.6(3) . . . . ? O5 Cd1 O4 C10 -173.0(3) . . . . ? N3 Cd1 O4 C10 1.6(4) . . . . ? N1 Cd1 O4 C10 -85.7(3) 2_576 . . . ? O6 Cd1 O4 C10 152.8(3) . . . . ? N2 Cd1 O4 C10 73.2(3) . . . . ? C7 Cd1 O4 C10 171.2(3) . . . . ? O6 C7 O5 Cd1 -4.9(5) . . . . ? C13 C7 O5 Cd1 174.7(3) . . . . ? O4 Cd1 O5 C7 -144.9(3) . . . . ? N3 Cd1 O5 C7 39.4(3) . . . . ? N1 Cd1 O5 C7 122.5(3) 2_576 . . . ? O6 Cd1 O5 C7 2.7(3) . . . . ? N2 Cd1 O5 C7 -58.3(3) . . . . ? O5 C7 O6 Cd1 4.8(5) . . . . ? C13 C7 O6 Cd1 -174.8(3) . . . . ? O4 Cd1 O6 C7 41.3(3) . . . . ? O5 Cd1 O6 C7 -2.7(3) . . . . ? N3 Cd1 O6 C7 -155.6(3) . . . . ? N1 Cd1 O6 C7 -71.8(3) 2_576 . . . ? N2 Cd1 O6 C7 123.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.702 _refine_diff_density_min -0.594 _refine_diff_density_rms 0.074