data_Nanotube _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C84 H70.50 Cd3 N10 O22.25' _chemical_formula_weight 1913.20 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 Trigonal _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 55.816(3) _cell_length_b 55.816(3) _cell_length_c 13.957(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 37656(6) _cell_formula_units_Z 18 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 10576 _cell_measurement_theta_min 2.188 _cell_measurement_theta_max 28.304 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 17397 _exptl_absorpt_coefficient_mu 0.835 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7760 _exptl_absorpt_correction_T_max 0.8060 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 62227 _diffrn_reflns_av_R_equivalents 0.1393 _diffrn_reflns_av_sigmaI/netI 0.0883 _diffrn_reflns_limit_h_min -66 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -63 _diffrn_reflns_limit_k_max 66 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 25.01 _reflns_number_total 7308 _reflns_number_gt 4080 _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^)+(0.1800P)^2^+0.6324P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7308 _refine_ls_number_parameters 635 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1516 _refine_ls_R_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.2806 _refine_ls_wR_factor_gt 0.2180 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.008 _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 0.515820(14) 0.930140(14) 0.06803(6) 0.0462(3) Uani 1 1 d . . . Cd2 Cd 0.3333 0.85872(2) -0.0833 0.0645(4) Uani 1 2 d S . . N1 N 0.43816(16) 0.80415(16) 0.1566(7) 0.051(2) Uani 1 1 d . . . H1 H 0.4445 0.7930 0.1513 0.061 Uiso 1 1 calc R . . N2 N 0.3570(2) 0.9539(2) 0.2124(9) 0.075(3) Uani 1 1 d . . . N3 N 0.49801(18) 0.95931(17) 0.1003(7) 0.054(2) Uani 1 1 d . A . N4 N 0.55319(18) 0.97479(17) 0.1045(7) 0.056(2) Uani 1 1 d . A . O1 O 0.47627(14) 0.88913(15) 0.0616(6) 0.061(2) Uani 1 1 d . A . O2 O 0.47676(17) 0.89470(16) 0.2203(7) 0.078(2) Uani 1 1 d . A . O3 O 0.36303(19) 0.7907(2) 0.2949(8) 0.094(3) Uani 1 1 d . . . O4 O 0.35465(15) 0.79580(18) 0.1461(7) 0.075(2) Uani 1 1 d . . . O5 O 0.4219(2) 0.9431(2) 0.3829(9) 0.103(4) Uani 1 1 d . . . O6 O 0.3830(2) 0.9232(2) 0.4534(9) 0.098(3) Uani 1 1 d . . . O7 O 0.36662(15) 0.90457(15) -0.0264(6) 0.064(2) Uani 1 1 d . . . O8 O 0.33266(15) 0.87462(15) 0.0662(6) 0.061(2) Uani 1 1 d . . . O9 O 0.5316(3) 0.9182(3) 0.2069(14) 0.065(7) Uani 0.49(2) 1 d P A 1 H9A H 0.5169 0.9106 0.2399 0.078 Uiso 0.49(2) 1 d PR A 1 H9B H 0.5338 0.9052 0.1849 0.078 Uiso 0.49(2) 1 d PR A 1 O9' O 0.5435(3) 0.9125(3) 0.1343(15) 0.073(7) Uani 0.51(2) 1 d P A 2 H9'A H 0.5438 0.9006 0.0971 0.087 Uiso 0.51(2) 1 d PR A 2 H9'B H 0.5372 0.9050 0.1884 0.087 Uiso 0.51(2) 1 d PR A 2 O10 O 0.3233(3) 0.9808(3) 0.1805(12) 0.068(5) Uani 0.50 1 d P . . H10A H 0.3353 0.9963 0.2041 0.082 Uiso 0.50 1 d PR . . H10B H 0.3182 0.9842 0.1272 0.082 Uiso 0.50 1 d PR . . O11 O 0.4527(4) 0.8998(4) 0.3956(15) 0.096(6) Uani 0.50 1 d P . . H11A H 0.4516 0.8927 0.3407 0.116 Uiso 0.50 1 d PR . . H11B H 0.4385 0.8888 0.4279 0.116 Uiso 0.50 1 d PR . . O12 O 0.3440(5) 0.7545(6) 0.443(2) 0.152(12) Uani 0.50 1 d P . . H12D H 0.3500 0.7658 0.3965 0.182 Uiso 0.50 1 d PR . . H12E H 0.3317 0.7564 0.4722 0.182 Uiso 0.50 1 d PR . . O13 O 0.5459(9) 0.8839(9) 0.954(3) 0.101(14) Uani 0.25 1 d P . . H13A H 0.5602 0.8846 0.9291 0.121 Uiso 0.25 1 d PR . . H13B H 0.5472 0.8997 0.9479 0.121 Uiso 0.25 1 d PR . . O14 O 0.4712(14) 0.8045(14) 0.9167 0.15(3) Uani 0.25 2 d SP . . H14 H 0.4669 0.7906 0.9544 0.179 Uiso 0.25 1 d PR . . O15 O 0.3466(14) 0.7117(14) 0.450(5) 0.19(3) Uani 0.25 1 d P . . H15D H 0.3553 0.7281 0.4716 0.231 Uiso 0.25 1 d PR . . H15E H 0.3333 0.7103 0.4167 0.231 Uiso 0.50 2 d SPR . . C1 C 0.40829(19) 0.85998(19) 0.1931(8) 0.045(2) Uani 1 1 d . . . C2 C 0.4147(2) 0.8800(2) 0.1231(8) 0.052(3) Uani 1 1 d . . . H2 H 0.4260 0.8815 0.0719 0.062 Uiso 1 1 calc R . . C3 C 0.4041(2) 0.8980(2) 0.1299(9) 0.053(3) Uani 1 1 d . . . H3 H 0.4075 0.9106 0.0809 0.064 Uiso 1 1 calc R . . C4 C 0.3884(2) 0.89734(19) 0.2094(9) 0.050(3) Uani 1 1 d . . . C5 C 0.3823(2) 0.87731(19) 0.2790(8) 0.049(3) Uani 1 1 d . . . H5 H 0.3717 0.8764 0.3318 0.059 Uiso 1 1 calc R . . C6 C 0.39186(19) 0.8586(2) 0.2710(8) 0.045(2) Uani 1 1 d . . . H6 H 0.3873 0.8451 0.3177 0.054 Uiso 1 1 calc R . . C7 C 0.45600(19) 0.8317(2) 0.1454(8) 0.050(3) Uani 1 1 d . . . C8 C 0.44654(18) 0.85017(18) 0.1559(7) 0.042(2) Uani 1 1 d . A . C9 C 0.41900(19) 0.84012(18) 0.1799(7) 0.042(2) Uani 1 1 d . . . C10 C 0.40100(18) 0.81165(19) 0.1887(7) 0.042(2) Uani 1 1 d . . . C11 C 0.41103(19) 0.79361(19) 0.1757(8) 0.046(2) Uani 1 1 d . . . C12 C 0.4857(2) 0.8398(2) 0.1213(11) 0.075(4) Uani 1 1 d . . . H12A H 0.4902 0.8271 0.1518 0.112 Uiso 1 1 calc R . . H12B H 0.4980 0.8582 0.1437 0.112 Uiso 1 1 calc R . . H12C H 0.4876 0.8390 0.0531 0.112 Uiso 1 1 calc R . . C13 C 0.4684(2) 0.8808(2) 0.1451(10) 0.050(3) Uani 1 1 d . . . C14 C 0.3703(2) 0.7981(2) 0.2124(9) 0.050(3) Uani 1 1 d . . . C15 C 0.3937(2) 0.7622(2) 0.1781(9) 0.063(3) Uani 1 1 d . . . H15A H 0.3774 0.7563 0.1401 0.094 Uiso 1 1 calc R . . H15B H 0.3886 0.7562 0.2430 0.094 Uiso 1 1 calc R . . H15C H 0.4043 0.7545 0.1527 0.094 Uiso 1 1 calc R . . C16 C 0.3721(3) 0.9533(3) 0.2864(11) 0.078(4) Uani 1 1 d . . . C17 C 0.3828(2) 0.9349(2) 0.2896(9) 0.064(3) Uani 1 1 d . . . C18 C 0.3773(2) 0.9172(2) 0.2126(9) 0.055(3) Uani 1 1 d . . . C19 C 0.3620(2) 0.9184(2) 0.1341(8) 0.051(3) Uani 1 1 d . . . C20 C 0.3529(2) 0.9374(2) 0.1370(9) 0.061(3) Uani 1 1 d . . . C21 C 0.3765(4) 0.9729(3) 0.3694(12) 0.108(6) Uani 1 1 d . . . H21A H 0.3714 0.9863 0.3495 0.162 Uiso 1 1 calc R . . H21B H 0.3956 0.9823 0.3880 0.162 Uiso 1 1 calc R . . H21C H 0.3653 0.9626 0.4228 0.162 Uiso 1 1 calc R . . C22 C 0.3972(3) 0.9338(3) 0.3816(12) 0.070(4) Uani 1 1 d . . . C23 C 0.3537(2) 0.8985(2) 0.0523(9) 0.051(3) Uani 1 1 d . . . C24 C 0.3360(3) 0.9396(3) 0.0559(10) 0.082(4) Uani 1 1 d . . . H24A H 0.3209 0.9411 0.0820 0.122 Uiso 1 1 calc R . . H24B H 0.3290 0.9235 0.0162 0.122 Uiso 1 1 calc R . . H24C H 0.3476 0.9557 0.0182 0.122 Uiso 1 1 calc R . . C25 C 0.4716(2) 0.9517(2) 0.1038(9) 0.062(3) Uani 1 1 d . . . H25 H 0.4587 0.9330 0.0970 0.074 Uiso 1 1 calc R A . C26 C 0.4618(3) 0.9704(2) 0.1172(9) 0.066(3) Uani 1 1 d . A . H26 H 0.4430 0.9643 0.1193 0.079 Uiso 1 1 calc R . . C27 C 0.4808(3) 0.9973(2) 0.1267(9) 0.064(3) Uani 1 1 d . . . H27 H 0.4747 1.0100 0.1338 0.077 Uiso 1 1 calc R A . C28 C 0.5089(2) 1.0069(2) 0.1265(8) 0.058(3) Uani 1 1 d . A . C29 C 0.5173(2) 0.9865(2) 0.1136(8) 0.054(3) Uani 1 1 d . . . C30 C 0.5459(2) 0.9947(2) 0.1148(8) 0.054(3) Uani 1 1 d . A . C31 C 0.5664(3) 1.0232(2) 0.1269(9) 0.066(3) Uani 1 1 d . . . C32 C 0.5942(3) 1.0300(3) 0.1248(9) 0.075(4) Uani 1 1 d . A . H32 H 0.6081 1.0484 0.1297 0.090 Uiso 1 1 calc R . . C33 C 0.6008(3) 1.0098(3) 0.1156(10) 0.075(4) Uani 1 1 d . . . H33 H 0.6193 1.0143 0.1156 0.089 Uiso 1 1 calc R A . C34 C 0.5797(2) 0.9821(2) 0.1061(9) 0.067(3) Uani 1 1 d . A . H34 H 0.5846 0.9684 0.1007 0.081 Uiso 1 1 calc R . . C35 C 0.5301(3) 1.0352(2) 0.1382(9) 0.070(3) Uani 1 1 d . . . H35 H 0.5250 1.0487 0.1455 0.085 Uiso 1 1 calc R A . C36 C 0.5565(3) 1.0427(2) 0.1388(9) 0.071(4) Uani 1 1 d . A . H36 H 0.5694 1.0613 0.1472 0.085 Uiso 1 1 calc R . . N5 N 0.3673(9) 0.8456(9) -0.083(2) 0.060(8) Uani 0.50 1 d P . . C37 C 0.3568(8) 0.8173(8) -0.079(2) 0.064(8) Uani 0.50 1 d P . . C38 C 0.3742(11) 0.8061(11) -0.080(3) 0.074(14) Uani 0.50 1 d PU . . C39 C 0.4024(9) 0.8238(10) -0.073(3) 0.069(11) Uani 0.50 1 d P . . H39 H 0.4141 0.8167 -0.0629 0.082 Uiso 0.50 1 calc PR . . C40 C 0.4132(6) 0.8520(6) -0.0818(18) 0.070(7) Uani 0.50 1 d P . . H40 H 0.4323 0.8638 -0.0838 0.084 Uiso 0.50 1 calc PR . . C41 C 0.3957(7) 0.8628(8) -0.087(2) 0.067(8) Uani 0.50 1 d P . . H41 H 0.4031 0.8817 -0.0938 0.081 Uiso 0.50 1 calc PR . . C42 C 0.3609(8) 0.7772(7) -0.076(2) 0.078(8) Uani 0.50 1 d P . . H42 H 0.3721 0.7694 -0.0681 0.094 Uiso 0.50 1 calc PR . . N5' N 0.3522(8) 0.8318(8) -0.088(2) 0.074(9) Uani 0.50 1 d P . . C37' C 0.3333 0.8028(3) -0.0833 0.073(5) Uani 1 2 d S . . C38' C 0.3479(6) 0.7881(6) -0.0874(19) 0.070(7) Uani 0.50 1 d P . . C39' C 0.3762(10) 0.7999(11) -0.078(3) 0.072(13) Uani 0.50 1 d PU . . H39' H 0.3838 0.7887 -0.0669 0.086 Uiso 0.50 1 calc PR . . C40' C 0.3933(10) 0.8283(11) -0.085(3) 0.071(11) Uani 0.50 1 d P . . H40' H 0.4124 0.8364 -0.0883 0.086 Uiso 0.50 1 calc PR . . C41' C 0.3805(11) 0.8442(10) -0.088(3) 0.070(10) Uani 0.50 1 d P . . H41' H 0.3912 0.8634 -0.0892 0.084 Uiso 0.50 1 calc PR . . C42' C 0.3333 0.7594(4) -0.0833 0.084(6) Uani 1 2 d S . . H42' H 0.3253 0.7403 -0.0900 0.101 Uiso 0.50 1 calc PR . . 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 0.0361(4) 0.0346(4) 0.0634(5) -0.0024(3) 0.0018(3) 0.0142(3) Cd2 0.0779(9) 0.0609(6) 0.0604(8) 0.0040(3) 0.0080(6) 0.0389(5) N1 0.038(5) 0.032(4) 0.087(7) -0.001(4) 0.004(4) 0.021(4) N2 0.080(7) 0.058(6) 0.105(9) -0.007(6) -0.034(6) 0.049(6) N3 0.047(5) 0.045(5) 0.063(6) 0.000(4) 0.004(4) 0.017(4) N4 0.045(5) 0.043(5) 0.069(6) 0.001(4) -0.004(4) 0.015(4) O1 0.044(4) 0.047(4) 0.082(6) 0.011(4) 0.003(4) 0.014(4) O2 0.070(6) 0.048(5) 0.096(7) -0.010(5) -0.007(5) 0.016(4) O3 0.073(6) 0.106(7) 0.098(8) 0.041(6) 0.046(5) 0.042(6) O4 0.036(4) 0.092(6) 0.087(7) -0.007(5) -0.001(4) 0.024(4) O5 0.089(8) 0.081(7) 0.141(10) -0.019(6) -0.060(7) 0.044(6) O6 0.103(8) 0.069(6) 0.109(9) -0.010(6) -0.051(7) 0.033(6) O7 0.053(5) 0.058(5) 0.074(6) 0.011(4) 0.006(4) 0.023(4) O8 0.051(5) 0.052(5) 0.071(5) -0.005(4) 0.000(4) 0.018(4) O9 0.058(11) 0.051(10) 0.089(15) -0.008(8) -0.018(10) 0.030(8) O9' 0.056(11) 0.064(11) 0.094(16) 0.019(9) 0.000(9) 0.026(9) O10 0.070(10) 0.072(10) 0.089(12) -0.028(9) -0.033(9) 0.055(9) O11 0.073(12) 0.079(13) 0.106(16) -0.004(11) -0.007(11) 0.014(10) O12 0.13(3) 0.22(3) 0.12(3) 0.06(2) 0.031(18) 0.10(2) O13 0.10(3) 0.11(3) 0.11(4) 0.01(2) 0.01(2) 0.06(2) O14 0.15(5) 0.15(5) 0.15(7) 0.01(3) -0.01(3) 0.07(6) O15 0.19(8) 0.19(6) 0.19(8) 0.00(5) 0.01(5) 0.09(6) C1 0.034(5) 0.035(5) 0.074(7) 0.002(5) -0.004(5) 0.022(4) C2 0.037(6) 0.050(6) 0.077(8) 0.013(6) 0.003(5) 0.029(5) C3 0.042(6) 0.042(6) 0.084(8) 0.015(5) -0.010(6) 0.028(5) C4 0.045(6) 0.034(5) 0.080(8) -0.001(5) -0.023(6) 0.026(5) C5 0.045(6) 0.036(5) 0.081(8) -0.008(5) -0.017(5) 0.030(5) C6 0.036(5) 0.038(5) 0.068(7) 0.008(5) -0.004(5) 0.023(5) C7 0.032(5) 0.039(6) 0.076(8) 0.001(5) 0.004(5) 0.016(5) C8 0.033(5) 0.028(5) 0.067(7) 0.005(4) -0.003(5) 0.017(4) C9 0.036(5) 0.035(5) 0.062(6) 0.006(5) -0.005(5) 0.023(4) C10 0.033(5) 0.041(5) 0.060(7) 0.009(5) 0.001(4) 0.023(5) C11 0.033(5) 0.033(5) 0.071(7) 0.002(5) 0.001(5) 0.016(4) C12 0.036(6) 0.051(7) 0.137(13) -0.005(7) 0.011(7) 0.023(5) C13 0.030(5) 0.042(6) 0.082(9) 0.006(6) -0.006(6) 0.021(5) C14 0.038(6) 0.042(6) 0.070(8) -0.003(5) 0.005(6) 0.019(5) C15 0.045(6) 0.047(6) 0.093(9) 0.001(6) 0.003(6) 0.021(5) C16 0.089(9) 0.054(7) 0.103(11) -0.017(7) -0.042(8) 0.045(7) C17 0.068(8) 0.048(6) 0.090(9) -0.010(6) -0.036(7) 0.038(6) C18 0.052(6) 0.038(6) 0.090(9) -0.010(6) -0.021(6) 0.033(5) C19 0.044(6) 0.042(6) 0.079(8) 0.002(5) -0.014(5) 0.032(5) C20 0.062(7) 0.050(7) 0.081(9) -0.006(6) -0.023(6) 0.034(6) C21 0.147(15) 0.079(10) 0.130(14) -0.025(9) -0.053(12) 0.081(11) C22 0.073(10) 0.044(7) 0.109(12) -0.022(7) -0.047(9) 0.041(7) C23 0.044(6) 0.049(7) 0.070(8) -0.002(6) -0.012(6) 0.029(6) C24 0.075(9) 0.088(10) 0.105(11) 0.006(8) -0.023(8) 0.057(8) C25 0.055(7) 0.045(6) 0.079(8) 0.001(6) 0.010(6) 0.021(6) C26 0.058(7) 0.057(8) 0.085(9) 0.005(6) 0.011(6) 0.031(7) C27 0.070(8) 0.054(7) 0.075(8) -0.003(6) 0.003(6) 0.035(7) C28 0.070(8) 0.039(6) 0.057(7) -0.002(5) 0.006(6) 0.021(6) C29 0.058(7) 0.042(6) 0.056(7) -0.002(5) 0.005(5) 0.021(5) C30 0.058(7) 0.039(6) 0.057(7) 0.001(5) -0.003(5) 0.019(5) C31 0.064(8) 0.044(7) 0.068(8) -0.003(6) -0.003(6) 0.011(6) C32 0.065(9) 0.048(7) 0.083(9) 0.000(6) -0.010(7) 0.006(6) C33 0.052(7) 0.057(8) 0.090(10) -0.007(7) -0.012(7) 0.009(6) C34 0.057(8) 0.059(7) 0.075(9) -0.001(6) -0.006(6) 0.021(6) C35 0.081(9) 0.042(7) 0.077(9) -0.004(6) 0.003(7) 0.021(7) C36 0.079(9) 0.038(6) 0.078(9) -0.004(6) -0.005(7) 0.016(6) N5 0.07(3) 0.07(2) 0.060(15) 0.005(15) 0.007(19) 0.05(2) C37 0.08(2) 0.07(2) 0.063(17) 0.001(15) 0.014(15) 0.05(2) C38 0.089(15) 0.077(15) 0.066(15) 0.000(5) 0.008(5) 0.049(8) C39 0.08(3) 0.08(3) 0.07(2) 0.005(16) 0.006(18) 0.05(2) C40 0.073(18) 0.079(19) 0.065(17) -0.005(14) 0.011(13) 0.042(17) C41 0.07(2) 0.071(19) 0.070(19) 0.002(16) 0.005(15) 0.044(17) C42 0.09(2) 0.08(2) 0.070(19) -0.001(15) 0.008(16) 0.05(2) N5' 0.08(2) 0.08(3) 0.064(16) -0.004(17) 0.010(17) 0.04(2) C37' 0.090(18) 0.069(10) 0.067(13) 0.001(6) 0.002(12) 0.045(9) C38' 0.081(18) 0.073(19) 0.068(17) 0.000(14) 0.008(15) 0.049(17) C39' 0.085(14) 0.078(14) 0.066(14) 0.002(5) 0.008(5) 0.051(8) C40' 0.08(3) 0.08(3) 0.07(2) 0.000(18) 0.010(19) 0.05(3) C41' 0.08(3) 0.07(3) 0.064(19) 0.000(17) 0.01(2) 0.04(3) C42' 0.105(19) 0.080(10) 0.076(14) 0.004(6) 0.008(12) 0.052(9) _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 O1 2.251(7) . ? Cd1 O6 2.257(10) 23 ? Cd1 N3 2.337(9) . ? Cd1 O9 2.359(16) . ? Cd1 N4 2.371(9) . ? Cd1 O9' 2.392(16) . ? Cd2 N5' 2.22(5) 12_554 ? Cd2 N5' 2.22(5) . ? Cd2 O8 2.276(8) . ? Cd2 O8 2.276(8) 12_554 ? Cd2 N5 2.35(4) 12_554 ? Cd2 N5 2.35(4) . ? Cd2 O7 2.424(8) . ? Cd2 O7 2.425(8) 12_554 ? Cd2 C23 2.699(11) 12_554 ? N1 C11 1.349(12) . ? N1 C7 1.360(12) . ? N1 H1 0.8600 . ? N2 C20 1.342(15) . ? N2 C16 1.345(15) . ? N3 C25 1.314(13) . ? N3 C29 1.364(13) . ? N4 C34 1.326(14) . ? N4 C30 1.370(13) . ? O1 C13 1.251(13) . ? O2 C13 1.250(13) . ? O3 C14 1.223(14) . ? O4 C14 1.234(13) . ? O5 C22 1.202(16) . ? O6 C22 1.231(18) . ? O6 Cd1 2.257(10) 23_556 ? O7 C23 1.264(13) . ? O8 C23 1.276(13) . ? O9 H9A 0.8502 . ? O9 H9B 0.8503 . ? O9 H9'B 0.9656 . ? O9' H9B 0.8585 . ? O9' H9'A 0.8499 . ? O9' H9'B 0.8499 . ? O10 H10A 0.8501 . ? O10 H10B 0.8501 . ? O11 H11A 0.8503 . ? O11 H11B 0.8504 . ? O12 O12 1.27(5) 12 ? O12 H12D 0.8500 . ? O12 H12E 0.8497 . ? O13 O13 1.13(8) 10_456 ? O13 H13A 0.8497 . ? O13 H13B 0.8503 . ? O14 H14 0.8661 . ? O15 O15 1.59(13) 12 ? O15 H15D 0.8501 . ? O15 H15E 0.8467 . ? C1 C2 1.391(14) . ? C1 C6 1.399(14) . ? C1 C9 1.511(12) . ? C2 C3 1.399(13) . ? C2 H2 0.9300 . ? C3 C4 1.402(16) . ? C3 H3 0.9300 . ? C4 C5 1.389(15) . ? C4 C18 1.519(13) . ? C5 C6 1.395(13) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.380(13) . ? C7 C12 1.521(14) . ? C8 C9 1.388(13) . ? C8 C13 1.531(14) . ? C9 C10 1.398(13) . ? C10 C11 1.387(13) . ? C10 C14 1.523(14) . ? C11 C15 1.519(14) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.419(15) . ? C16 C21 1.530(19) . ? C17 C18 1.387(15) . ? C17 C22 1.535(17) . ? C18 C19 1.408(14) . ? C19 C20 1.389(14) . ? C19 C23 1.494(15) . ? C20 C24 1.516(16) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.412(15) . ? C25 H25 0.9300 . ? C26 C27 1.344(16) . ? C26 H26 0.9300 . ? C27 C28 1.381(16) . ? C27 H27 0.9300 . ? C28 C35 1.434(16) . ? C28 C29 1.443(15) . ? C29 C30 1.427(15) . ? C30 C31 1.428(15) . ? C31 C32 1.398(18) . ? C31 C36 1.462(18) . ? C32 C33 1.357(18) . ? C32 H32 0.9300 . ? C33 C34 1.405(16) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C36 1.315(18) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? N5 C37 1.38(6) . ? N5 C41 1.38(5) . ? C37 C38 1.39(5) . ? C38 C39 1.38(7) . ? C38 C42 1.40(6) . ? C39 C40 1.38(6) . ? C39 H39 0.9300 . ? C40 C41 1.38(4) . ? C40 H40 0.9300 . ? C41 H41 0.9300 . ? C42 C42' 1.35(4) . ? C42 H42 0.9300 . ? N5' C41' 1.37(6) . ? N5' C37' 1.42(4) . ? N5' N5' 1.83(7) 12_554 ? C37' C37 1.15(4) 12_554 ? C37' C38' 1.42(3) 12_554 ? C37' C38' 1.42(3) . ? C37' N5' 1.42(4) 12_554 ? C38' C39' 1.38(6) . ? C38' C38' 1.41(6) 12_554 ? C39' C40' 1.39(8) . ? C39' H39' 0.9300 . ? C40' C41' 1.39(6) . ? C40' H40' 0.9300 . ? C41' H41' 0.9300 . ? C42' C38' 1.39(3) 12_554 ? C42' H42' 0.9300 . ? 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 O1 Cd1 O6 99.6(3) . 23 ? O1 Cd1 N3 100.0(3) . . ? O6 Cd1 N3 139.4(4) 23 . ? O1 Cd1 O9 93.5(4) . . ? O6 Cd1 O9 101.0(6) 23 . ? N3 Cd1 O9 112.8(5) . . ? O1 Cd1 N4 167.8(3) . . ? O6 Cd1 N4 92.4(4) 23 . ? N3 Cd1 N4 71.5(3) . . ? O9 Cd1 N4 82.2(4) . . ? O1 Cd1 O9' 96.0(4) . . ? O6 Cd1 O9' 68.6(7) 23 . ? N3 Cd1 O9' 143.0(6) . . ? O9 Cd1 O9' 32.6(5) . . ? N4 Cd1 O9' 86.5(5) . . ? N5' Cd2 N5' 48.5(19) 12_554 . ? N5' Cd2 O8 109.1(9) 12_554 . ? N5' Cd2 O8 113.5(9) . . ? N5' Cd2 O8 113.5(9) 12_554 12_554 ? N5' Cd2 O8 109.1(9) . 12_554 ? O8 Cd2 O8 133.1(4) . 12_554 ? N5' Cd2 N5 20.2(9) 12_554 12_554 ? N5' Cd2 N5 68.5(17) . 12_554 ? O8 Cd2 N5 106.1(8) . 12_554 ? O8 Cd2 N5 107.0(9) 12_554 12_554 ? N5' Cd2 N5 68.5(17) 12_554 . ? N5' Cd2 N5 20.2(9) . . ? O8 Cd2 N5 107.0(9) . . ? O8 Cd2 N5 106.1(8) 12_554 . ? N5 Cd2 N5 89(2) 12_554 . ? N5' Cd2 O7 151.0(9) 12_554 . ? N5' Cd2 O7 110.6(9) . . ? O8 Cd2 O7 56.0(3) . . ? O8 Cd2 O7 91.3(3) 12_554 . ? N5 Cd2 O7 161.0(8) 12_554 . ? N5 Cd2 O7 90.9(10) . . ? N5' Cd2 O7 110.6(9) 12_554 12_554 ? N5' Cd2 O7 151.0(9) . 12_554 ? O8 Cd2 O7 91.3(3) . 12_554 ? O8 Cd2 O7 56.0(3) 12_554 12_554 ? N5 Cd2 O7 90.9(10) 12_554 12_554 ? N5 Cd2 O7 161.0(8) . 12_554 ? O7 Cd2 O7 95.5(4) . 12_554 ? N5' Cd2 C23 115.6(9) 12_554 12_554 ? N5' Cd2 C23 133.3(9) . 12_554 ? O8 Cd2 C23 113.2(3) . 12_554 ? O8 Cd2 C23 28.1(3) 12_554 12_554 ? N5 Cd2 C23 100.5(10) 12_554 12_554 ? N5 Cd2 C23 134.0(8) . 12_554 ? O7 Cd2 C23 93.4(3) . 12_554 ? O7 Cd2 C23 27.9(3) 12_554 12_554 ? C11 N1 C7 122.9(8) . . ? C11 N1 H1 118.5 . . ? C7 N1 H1 118.5 . . ? C20 N2 C16 118.5(10) . . ? C25 N3 C29 119.0(10) . . ? C25 N3 Cd1 125.6(7) . . ? C29 N3 Cd1 115.4(7) . . ? C34 N4 C30 119.2(9) . . ? C34 N4 Cd1 126.0(8) . . ? C30 N4 Cd1 114.5(7) . . ? C13 O1 Cd1 109.0(7) . . ? C22 O6 Cd1 103.6(9) . 23_556 ? C23 O7 Cd2 88.2(6) . . ? C23 O8 Cd2 94.7(7) . . ? Cd1 O9 H9A 100.4 . . ? Cd1 O9 H9B 100.2 . . ? H9A O9 H9B 106.6 . . ? Cd1 O9 H9'B 107.7 . . ? H9A O9 H9'B 111.4 . . ? H9B O9 H9'B 10.5 . . ? Cd1 O9' H9B 97.6 . . ? Cd1 O9' H9'A 110.7 . . ? H9B O9' H9'A 112.6 . . ? Cd1 O9' H9'B 110.7 . . ? H9B O9' H9'B 13.5 . . ? H9'A O9' H9'B 108.8 . . ? H10A O10 H10B 107.1 . . ? H11A O11 H11B 108.4 . . ? O12 O12 H12D 80.4 12 . ? O12 O12 H12E 73.1 12 . ? H12D O12 H12E 108.4 . . ? O13 O13 H13A 47.4 10_456 . ? O13 O13 H13B 104.0 10_456 . ? H13A O13 H13B 108.8 . . ? O15 O15 H15D 127.4 12 . ? O15 O15 H15E 20.2 12 . ? H15D O15 H15E 107.2 . . ? C2 C1 C6 119.1(9) . . ? C2 C1 C9 118.0(9) . . ? C6 C1 C9 122.9(9) . . ? C1 C2 C3 120.0(10) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C2 C3 C4 121.1(10) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? C5 C4 C3 118.2(9) . . ? C5 C4 C18 122.9(11) . . ? C3 C4 C18 118.7(9) . . ? C4 C5 C6 121.0(11) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 120.4(9) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? N1 C7 C8 119.7(8) . . ? N1 C7 C12 115.6(8) . . ? C8 C7 C12 124.7(9) . . ? C7 C8 C9 118.9(8) . . ? C7 C8 C13 115.8(8) . . ? C9 C8 C13 125.2(8) . . ? C8 C9 C10 120.1(8) . . ? C8 C9 C1 119.8(8) . . ? C10 C9 C1 120.0(8) . . ? C11 C10 C9 119.5(8) . . ? C11 C10 C14 115.5(8) . . ? C9 C10 C14 125.0(8) . . ? N1 C11 C10 118.8(8) . . ? N1 C11 C15 115.8(8) . . ? C10 C11 C15 125.4(9) . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O2 C13 O1 126.7(10) . . ? O2 C13 C8 117.0(11) . . ? O1 C13 C8 116.3(10) . . ? O3 C14 O4 124.9(11) . . ? O3 C14 C10 118.3(11) . . ? O4 C14 C10 116.8(10) . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N2 C16 C17 122.6(12) . . ? N2 C16 C21 116.1(11) . . ? C17 C16 C21 121.3(11) . . ? C18 C17 C16 117.8(10) . . ? C18 C17 C22 123.5(9) . . ? C16 C17 C22 118.4(11) . . ? C17 C18 C19 119.6(9) . . ? C17 C18 C4 121.2(9) . . ? C19 C18 C4 119.2(10) . . ? C20 C19 C18 118.2(10) . . ? C20 C19 C23 119.4(9) . . ? C18 C19 C23 122.2(8) . . ? N2 C20 C19 123.2(10) . . ? N2 C20 C24 115.3(10) . . ? C19 C20 C24 121.4(11) . . ? C16 C21 H21A 109.5 . . ? C16 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C16 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O5 C22 O6 121.4(14) . . ? O5 C22 C17 120.4(16) . . ? O6 C22 C17 118.2(13) . . ? O7 C23 O8 121.0(10) . . ? O7 C23 C19 122.8(10) . . ? O8 C23 C19 116.2(11) . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N3 C25 C26 123.6(11) . . ? N3 C25 H25 118.2 . . ? C26 C25 H25 118.2 . . ? C27 C26 C25 117.3(11) . . ? C27 C26 H26 121.3 . . ? C25 C26 H26 121.3 . . ? C26 C27 C28 122.7(11) . . ? C26 C27 H27 118.7 . . ? C28 C27 H27 118.7 . . ? C27 C28 C35 125.3(11) . . ? C27 C28 C29 116.7(10) . . ? C35 C28 C29 118.0(11) . . ? N3 C29 C30 119.5(10) . . ? N3 C29 C28 120.6(10) . . ? C30 C29 C28 119.9(10) . . ? N4 C30 C29 118.5(9) . . ? N4 C30 C31 121.0(10) . . ? C29 C30 C31 120.5(10) . . ? C32 C31 C30 117.7(12) . . ? C32 C31 C36 125.7(11) . . ? C30 C31 C36 116.7(11) . . ? C33 C32 C31 120.1(11) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 119.7(12) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? N4 C34 C33 122.2(12) . . ? N4 C34 H34 118.9 . . ? C33 C34 H34 118.9 . . ? C36 C35 C28 121.8(12) . . ? C36 C35 H35 119.1 . . ? C28 C35 H35 119.1 . . ? C35 C36 C31 123.2(11) . . ? C35 C36 H36 118.4 . . ? C31 C36 H36 118.4 . . ? C37 N5 C41 118(4) . . ? C37 N5 Cd2 114(3) . . ? C41 N5 Cd2 127(2) . . ? N5 C37 C38 121(4) . . ? C39 C38 C37 118(5) . . ? C39 C38 C42 125(4) . . ? C37 C38 C42 116(5) . . ? C38 C39 C40 120(4) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C41 C40 C39 120(3) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 N5 121(3) . . ? C40 C41 H41 119.6 . . ? N5 C41 H41 119.6 . . ? C42' C42 C38 127(4) . . ? C42' C42 H42 116.7 . . ? C38 C42 H42 116.7 . . ? C41' N5' C37' 126(4) . . ? C41' N5' N5' 174(4) . 12_554 ? C37' N5' N5' 50.1(19) . 12_554 ? C41' N5' Cd2 118(3) . . ? C37' N5' Cd2 116(2) . . ? N5' N5' Cd2 65.7(9) 12_554 . ? C37 C37' C38' 68(2) 12_554 12_554 ? C37 C37' C38' 127(3) 12_554 . ? C38' C37' C38' 60(3) 12_554 . ? C37 C37' N5' 122(3) 12_554 . ? C38' C37' N5' 170(2) 12_554 . ? C38' C37' N5' 110(2) . . ? C37 C37' N5' 43.0(19) 12_554 12_554 ? C38' C37' N5' 110(2) 12_554 12_554 ? C38' C37' N5' 170(2) . 12_554 ? N5' C37' N5' 80(4) . 12_554 ? C39' C38' C38' 169(3) . 12_554 ? C39' C38' C37' 125(3) . . ? C38' C38' C37' 60.1(13) 12_554 . ? C38' C39' C40' 121(4) . . ? C38' C39' H39' 119.6 . . ? C40' C39' H39' 119.6 . . ? C39' C40' C41' 117(5) . . ? C39' C40' H40' 121.6 . . ? C41' C40' H40' 121.6 . . ? N5' C41' C40' 121(4) . . ? N5' C41' H41' 119.6 . . ? C40' C41' H41' 119.6 . . ? C42 C42' C38' 111(3) . 12_554 ? C42 C42' H42' 124.6 . . ? C38' C42' H42' 124.6 12_554 . ? 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 O1 Cd1 N3 C25 -5.0(10) . . . . ? O6 Cd1 N3 C25 112.8(10) 23 . . . ? O9 Cd1 N3 C25 -103.1(10) . . . . ? N4 Cd1 N3 C25 -175.9(10) . . . . ? O9' Cd1 N3 C25 -119.2(11) . . . . ? O1 Cd1 N3 C29 176.9(8) . . . . ? O6 Cd1 N3 C29 -65.3(10) 23 . . . ? O9 Cd1 N3 C29 78.8(9) . . . . ? N4 Cd1 N3 C29 6.0(7) . . . . ? O9' Cd1 N3 C29 62.7(11) . . . . ? O1 Cd1 N4 C34 132.7(14) . . . . ? O6 Cd1 N4 C34 -37.9(10) 23 . . . ? N3 Cd1 N4 C34 -179.8(10) . . . . ? O9 Cd1 N4 C34 62.9(10) . . . . ? O9' Cd1 N4 C34 30.5(11) . . . . ? O1 Cd1 N4 C30 -54.2(17) . . . . ? O6 Cd1 N4 C30 135.2(8) 23 . . . ? N3 Cd1 N4 C30 -6.7(7) . . . . ? O9 Cd1 N4 C30 -124.0(9) . . . . ? O9' Cd1 N4 C30 -156.4(9) . . . . ? O6 Cd1 O1 C13 136.2(7) 23 . . . ? N3 Cd1 O1 C13 -79.5(7) . . . . ? O9 Cd1 O1 C13 34.4(8) . . . . ? N4 Cd1 O1 C13 -34.2(17) . . . . ? O9' Cd1 O1 C13 67.0(8) . . . . ? N5' Cd2 O7 C23 -67(2) 12_554 . . . ? N5' Cd2 O7 C23 -106.0(11) . . . . ? O8 Cd2 O7 C23 -1.0(5) . . . . ? O8 Cd2 O7 C23 142.9(6) 12_554 . . . ? N5 Cd2 O7 C23 -22(3) 12_554 . . . ? N5 Cd2 O7 C23 -111.0(10) . . . . ? O7 Cd2 O7 C23 86.9(6) 12_554 . . . ? C23 Cd2 O7 C23 114.9(6) 12_554 . . . ? N5' Cd2 O8 C23 152.9(11) 12_554 . . . ? N5' Cd2 O8 C23 100.7(12) . . . . ? O8 Cd2 O8 C23 -52.8(5) 12_554 . . . ? N5 Cd2 O8 C23 173.9(12) 12_554 . . . ? N5 Cd2 O8 C23 80.3(12) . . . . ? O7 Cd2 O8 C23 1.0(5) . . . . ? O7 Cd2 O8 C23 -94.8(6) 12_554 . . . ? C23 Cd2 O8 C23 -76.9(7) 12_554 . . . ? C6 C1 C2 C3 -1.7(15) . . . . ? C9 C1 C2 C3 176.9(9) . . . . ? C1 C2 C3 C4 3.9(16) . . . . ? C2 C3 C4 C5 -3.5(15) . . . . ? C2 C3 C4 C18 -179.6(9) . . . . ? C3 C4 C5 C6 0.9(15) . . . . ? C18 C4 C5 C6 176.9(9) . . . . ? C4 C5 C6 C1 1.2(15) . . . . ? C2 C1 C6 C5 -0.9(14) . . . . ? C9 C1 C6 C5 -179.4(9) . . . . ? C11 N1 C7 C8 1.5(17) . . . . ? C11 N1 C7 C12 -178.3(11) . . . . ? N1 C7 C8 C9 1.5(16) . . . . ? C12 C7 C8 C9 -178.8(11) . . . . ? N1 C7 C8 C13 178.1(10) . . . . ? C12 C7 C8 C13 -2.1(17) . . . . ? C7 C8 C9 C10 -3.0(15) . . . . ? C13 C8 C9 C10 -179.3(10) . . . . ? C7 C8 C9 C1 179.1(10) . . . . ? C13 C8 C9 C1 2.9(16) . . . . ? C2 C1 C9 C8 47.9(14) . . . . ? C6 C1 C9 C8 -133.6(10) . . . . ? C2 C1 C9 C10 -130.0(10) . . . . ? C6 C1 C9 C10 48.5(14) . . . . ? C8 C9 C10 C11 1.7(15) . . . . ? C1 C9 C10 C11 179.5(9) . . . . ? C8 C9 C10 C14 -178.6(10) . . . . ? C1 C9 C10 C14 -0.7(16) . . . . ? C7 N1 C11 C10 -2.9(16) . . . . ? C7 N1 C11 C15 175.3(10) . . . . ? C9 C10 C11 N1 1.2(16) . . . . ? C14 C10 C11 N1 -178.5(10) . . . . ? C9 C10 C11 C15 -176.8(10) . . . . ? C14 C10 C11 C15 3.4(16) . . . . ? Cd1 O1 C13 O2 14.7(13) . . . . ? Cd1 O1 C13 C8 -164.1(6) . . . . ? C7 C8 C13 O2 -103.8(12) . . . . ? C9 C8 C13 O2 72.6(13) . . . . ? C7 C8 C13 O1 75.1(12) . . . . ? C9 C8 C13 O1 -108.6(12) . . . . ? C11 C10 C14 O3 79.8(13) . . . . ? C9 C10 C14 O3 -100.0(13) . . . . ? C11 C10 C14 O4 -101.0(12) . . . . ? C9 C10 C14 O4 79.2(14) . . . . ? C20 N2 C16 C17 -3(2) . . . . ? C20 N2 C16 C21 178.8(13) . . . . ? N2 C16 C17 C18 0(2) . . . . ? C21 C16 C17 C18 178.5(14) . . . . ? N2 C16 C17 C22 -174.0(14) . . . . ? C21 C16 C17 C22 4(2) . . . . ? C16 C17 C18 C19 1.1(19) . . . . ? C22 C17 C18 C19 175.1(13) . . . . ? C16 C17 C18 C4 178.8(12) . . . . ? C22 C17 C18 C4 -7(2) . . . . ? C5 C4 C18 C17 58.7(15) . . . . ? C3 C4 C18 C17 -125.3(13) . . . . ? C5 C4 C18 C19 -123.5(12) . . . . ? C3 C4 C18 C19 52.4(14) . . . . ? C17 C18 C19 C20 0.0(17) . . . . ? C4 C18 C19 C20 -177.8(11) . . . . ? C17 C18 C19 C23 -175.4(11) . . . . ? C4 C18 C19 C23 6.8(17) . . . . ? C16 N2 C20 C19 4(2) . . . . ? C16 N2 C20 C24 -179.1(12) . . . . ? C18 C19 C20 N2 -2.7(18) . . . . ? C23 C19 C20 N2 172.8(12) . . . . ? C18 C19 C20 C24 -179.3(12) . . . . ? C23 C19 C20 C24 -3.7(18) . . . . ? Cd1 O6 C22 O5 4.3(15) 23_556 . . . ? Cd1 O6 C22 C17 -175.4(8) 23_556 . . . ? C18 C17 C22 O5 76.9(17) . . . . ? C16 C17 C22 O5 -109.1(15) . . . . ? C18 C17 C22 O6 -103.4(16) . . . . ? C16 C17 C22 O6 70.6(16) . . . . ? Cd2 O7 C23 O8 1.7(9) . . . . ? Cd2 O7 C23 C19 -179.1(8) . . . . ? Cd2 O8 C23 O7 -1.8(10) . . . . ? Cd2 O8 C23 C19 179.0(7) . . . . ? C20 C19 C23 O7 84.8(14) . . . . ? C18 C19 C23 O7 -99.8(13) . . . . ? C20 C19 C23 O8 -95.9(13) . . . . ? C18 C19 C23 O8 79.4(13) . . . . ? C29 N3 C25 C26 2.5(17) . . . . ? Cd1 N3 C25 C26 -175.6(9) . . . . ? N3 C25 C26 C27 0.0(19) . . . . ? C25 C26 C27 C28 -1.8(19) . . . . ? C26 C27 C28 C35 -178.7(12) . . . . ? C26 C27 C28 C29 1.1(18) . . . . ? C25 N3 C29 C30 176.9(11) . . . . ? Cd1 N3 C29 C30 -4.9(13) . . . . ? C25 N3 C29 C28 -3.2(16) . . . . ? Cd1 N3 C29 C28 175.1(8) . . . . ? C27 C28 C29 N3 1.5(16) . . . . ? C35 C28 C29 N3 -178.7(11) . . . . ? C27 C28 C29 C30 -178.6(11) . . . . ? C35 C28 C29 C30 1.3(16) . . . . ? C34 N4 C30 C29 -179.5(11) . . . . ? Cd1 N4 C30 C29 6.9(13) . . . . ? C34 N4 C30 C31 0.2(16) . . . . ? Cd1 N4 C30 C31 -173.4(9) . . . . ? N3 C29 C30 N4 -1.5(16) . . . . ? C28 C29 C30 N4 178.6(10) . . . . ? N3 C29 C30 C31 178.8(10) . . . . ? C28 C29 C30 C31 -1.1(17) . . . . ? N4 C30 C31 C32 2.0(17) . . . . ? C29 C30 C31 C32 -178.3(11) . . . . ? N4 C30 C31 C36 -179.0(10) . . . . ? C29 C30 C31 C36 0.7(17) . . . . ? C30 C31 C32 C33 -2.8(19) . . . . ? C36 C31 C32 C33 178.4(12) . . . . ? C31 C32 C33 C34 1(2) . . . . ? C30 N4 C34 C33 -1.6(18) . . . . ? Cd1 N4 C34 C33 171.2(9) . . . . ? C32 C33 C34 N4 1(2) . . . . ? C27 C28 C35 C36 178.8(13) . . . . ? C29 C28 C35 C36 -1.0(18) . . . . ? C28 C35 C36 C31 1(2) . . . . ? C32 C31 C36 C35 178.5(13) . . . . ? C30 C31 C36 C35 -0.4(19) . . . . ? N5' Cd2 N5 C37 -1(2) 12_554 . . . ? N5' Cd2 N5 C37 -8(3) . . . . ? O8 Cd2 N5 C37 104(2) . . . . ? O8 Cd2 N5 C37 -110(2) 12_554 . . . ? N5 Cd2 N5 C37 -2.7(16) 12_554 . . . ? O7 Cd2 N5 C37 158(2) . . . . ? O7 Cd2 N5 C37 -92(3) 12_554 . . . ? C23 Cd2 N5 C37 -106(2) 12_554 . . . ? N5' Cd2 N5 C41 179(3) 12_554 . . . ? N5' Cd2 N5 C41 171(6) . . . . ? O8 Cd2 N5 C41 -77(3) . . . . ? O8 Cd2 N5 C41 69(3) 12_554 . . . ? N5 Cd2 N5 C41 177(3) 12_554 . . . ? O7 Cd2 N5 C41 -22(3) . . . . ? O7 Cd2 N5 C41 88(4) 12_554 . . . ? C23 Cd2 N5 C41 73(3) 12_554 . . . ? C41 N5 C37 C38 -1(5) . . . . ? Cd2 N5 C37 C38 178(3) . . . . ? N5 C37 C38 C39 9(5) . . . . ? N5 C37 C38 C42 -180(3) . . . . ? C37 C38 C39 C40 -11(6) . . . . ? C42 C38 C39 C40 178(3) . . . . ? C38 C39 C40 C41 7(5) . . . . ? C39 C40 C41 N5 1(5) . . . . ? C37 N5 C41 C40 -4(4) . . . . ? Cd2 N5 C41 C40 177(2) . . . . ? C39 C38 C42 C42' -180(3) . . . . ? C37 C38 C42 C42' 9(5) . . . . ? N5' Cd2 N5' C41' -175(4) 12_554 . . . ? O8 Cd2 N5' C41' -79(3) . . . . ? O8 Cd2 N5' C41' 81(3) 12_554 . . . ? N5 Cd2 N5' C41' -178(3) 12_554 . . . ? N5 Cd2 N5' C41' -4(3) . . . . ? O7 Cd2 N5' C41' -18(3) . . . . ? O7 Cd2 N5' C41' 134(3) 12_554 . . . ? C23 Cd2 N5' C41' 98(3) 12_554 . . . ? N5' Cd2 N5' C37' 0.001(1) 12_554 . . . ? O8 Cd2 N5' C37' 95.4(19) . . . . ? O8 Cd2 N5' C37' -104.8(18) 12_554 . . . ? N5 Cd2 N5' C37' -3(2) 12_554 . . . ? N5 Cd2 N5' C37' 171(5) . . . . ? O7 Cd2 N5' C37' 156.2(16) . . . . ? O7 Cd2 N5' C37' -51(3) 12_554 . . . ? C23 Cd2 N5' C37' -88(2) 12_554 . . . ? O8 Cd2 N5' N5' 95.4(19) . . . 12_554 ? O8 Cd2 N5' N5' -104.8(18) 12_554 . . 12_554 ? N5 Cd2 N5' N5' -3(2) 12_554 . . 12_554 ? N5 Cd2 N5' N5' 171(5) . . . 12_554 ? O7 Cd2 N5' N5' 156.2(16) . . . 12_554 ? O7 Cd2 N5' N5' -51(3) 12_554 . . 12_554 ? C23 Cd2 N5' N5' -88(2) 12_554 . . 12_554 ? C41' N5' C37' C37 -177(3) . . . 12_554 ? N5' N5' C37' C37 9(3) 12_554 . . 12_554 ? Cd2 N5' C37' C37 9(3) . . . 12_554 ? C41' N5' C37' C38' -5(12) . . . 12_554 ? N5' N5' C37' C38' -179(8) 12_554 . . 12_554 ? Cd2 N5' C37' C38' -179(8) . . . 12_554 ? C41' N5' C37' C38' -6(4) . . . . ? N5' N5' C37' C38' 179.9(16) 12_554 . . . ? Cd2 N5' C37' C38' 179.9(16) . . . . ? C41' N5' C37' N5' 174(5) . . . 12_554 ? Cd2 N5' C37' N5' 0.0 . . . 12_554 ? C37 C37' C38' C39' -178(3) 12_554 . . . ? C38' C37' C38' C39' -168(4) 12_554 . . . ? N5' C37' C38' C39' 12(3) . . . . ? N5' C37' C38' C39' -168(9) 12_554 . . . ? C37 C37' C38' C38' -10(3) 12_554 . . 12_554 ? N5' C37' C38' C38' 180(2) . . . 12_554 ? N5' C37' C38' C38' -1(11) 12_554 . . 12_554 ? C38' C38' C39' C40' -126(14) 12_554 . . . ? C37' C38' C39' C40' -15(5) . . . . ? C38' C39' C40' C41' 9(6) . . . . ? C37' N5' C41' C40' 2(6) . . . . ? N5' N5' C41' C40' 47(31) 12_554 . . . ? Cd2 N5' C41' C40' 176(3) . . . . ? C39' C40' C41' N5' -3(6) . . . . ? C38 C42 C42' C38' -10(4) . . . 12_554 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.608 _refine_diff_density_min -1.170 _refine_diff_density_rms 0.107