data_kkb497fm _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H48 Cd N18 O14' _chemical_formula_weight 1165.40 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' 'Cd' 'Cd' -0.8075 1.2024 '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' 'H' 'H' 0.0000 0.0000 '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 9.8645(8) _cell_length_b 11.2616(9) _cell_length_c 14.3120(11) _cell_angle_alpha 69.6460(10) _cell_angle_beta 78.8140(10) _cell_angle_gamma 81.9870(10) _cell_volume 1457.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PLATE _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 598 _exptl_absorpt_coefficient_mu 0.447 _exptl_absorpt_correction_type 'MULTI-SCAN' _exptl_absorpt_correction_T_min 0.8774 _exptl_absorpt_correction_T_max 0.9524 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER CCD AREA DETECTOR' _diffrn_measurement_method 'PHI-OMEGA SCAN' _diffrn_detector_area_resol_mean 3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7854 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0356 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5590 _reflns_number_gt 5293 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER AXS SMART 3' _computing_cell_refinement 'BRUKER AXS SMART 3' _computing_data_reduction 'BRUKER AXS SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'BRUKER SHELXLTL' _computing_publication_material 'MERCURY 1.4.1' _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^)+(0.0730P)^2^+0.8749P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5590 _refine_ls_number_parameters 365 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1201 _refine_ls_wR_factor_gt 0.1140 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.5000 0.0000 1.0000 0.02636(11) Uani 1 2 d S . . N1 N 0.4185(2) -0.0711(2) 0.88683(18) 0.0323(5) Uani 1 1 d . . . C2 C 0.3554(3) -0.1793(3) 0.9220(2) 0.0348(6) Uani 1 1 d . . . H2 H 0.3456 -0.2255 0.9923 0.042 Uiso 1 1 calc R . . C3 C 0.3038(3) -0.2264(3) 0.8594(2) 0.0347(6) Uani 1 1 d . . . H3 H 0.2613 -0.3045 0.8866 0.042 Uiso 1 1 calc R . . C4 C 0.3145(3) -0.1591(3) 0.7572(2) 0.0324(6) Uani 1 1 d . . . H4 H 0.2798 -0.1902 0.7133 0.039 Uiso 1 1 calc R . . C5 C 0.3774(3) -0.0445(3) 0.7201(2) 0.0292(5) Uani 1 1 d . . . C6 C 0.4282(3) -0.0052(3) 0.7878(2) 0.0295(5) Uani 1 1 d . . . H6 H 0.4720 0.0723 0.7627 0.035 Uiso 1 1 calc R . . N7 N 0.3931(2) 0.0315(2) 0.61853(18) 0.0310(5) Uani 1 1 d . . . H7 H 0.4672 0.0745 0.5932 0.037 Uiso 1 1 calc R . . C8 C 0.2989(3) 0.0427(3) 0.5562(2) 0.0320(6) Uani 1 1 d . . . O9 O 0.1951(2) -0.01644(19) 0.58250(16) 0.0368(5) Uani 1 1 d . . . N10 N 0.3348(2) 0.1275(2) 0.46141(18) 0.0338(5) Uani 1 1 d . . . H10 H 0.4127 0.1635 0.4503 0.041 Uiso 1 1 calc R . . C11 C 0.2605(3) 0.1630(3) 0.3802(2) 0.0336(6) Uani 1 1 d . . . C12 C 0.1310(3) 0.1240(3) 0.3842(2) 0.0398(7) Uani 1 1 d . . . H12 H 0.0865 0.0660 0.4443 0.048 Uiso 1 1 calc R . . C13 C 0.0682(4) 0.1723(3) 0.2979(3) 0.0467(8) Uani 1 1 d . . . H13 H -0.0212 0.1490 0.2991 0.056 Uiso 1 1 calc R . . C14 C 0.1352(4) 0.2532(3) 0.2115(3) 0.0488(8) Uani 1 1 d . . . H14 H 0.0914 0.2845 0.1531 0.059 Uiso 1 1 calc R . . N15 N 0.2621(3) 0.2904(3) 0.2064(2) 0.0479(7) Uani 1 1 d . . . C16 C 0.3209(3) 0.2463(3) 0.2891(2) 0.0393(7) Uani 1 1 d . . . H16 H 0.4093 0.2731 0.2860 0.047 Uiso 1 1 calc R . . N17 N 0.7275(2) 0.0048(2) 0.91287(17) 0.0303(5) Uani 1 1 d . . . C18 C 0.8301(3) -0.0656(3) 0.9612(2) 0.0336(6) Uani 1 1 d . . . H18 H 0.8074 -0.1216 1.0282 0.040 Uiso 1 1 calc R . . C19 C 0.9682(3) -0.0595(3) 0.9167(2) 0.0367(6) Uani 1 1 d . . . H19 H 1.0385 -0.1097 0.9534 0.044 Uiso 1 1 calc R . . C20 C 1.0027(3) 0.0195(3) 0.8193(2) 0.0354(6) Uani 1 1 d . . . H20 H 1.0968 0.0245 0.7879 0.043 Uiso 1 1 calc R . . C21 C 0.8973(3) 0.0923(3) 0.7675(2) 0.0299(5) Uani 1 1 d . . . C22 C 0.7609(3) 0.0822(3) 0.8176(2) 0.0302(6) Uani 1 1 d . . . H22 H 0.6887 0.1323 0.7830 0.036 Uiso 1 1 calc R . . N23 N 0.9185(2) 0.1714(2) 0.66670(18) 0.0336(5) Uani 1 1 d . . . H23 H 0.8536 0.1785 0.6302 0.040 Uiso 1 1 calc R . . C24 C 1.0324(3) 0.2385(3) 0.6206(2) 0.0314(6) Uani 1 1 d . . . O25 O 1.1315(2) 0.2326(2) 0.66258(18) 0.0399(5) Uani 1 1 d . . . N26 N 1.0231(2) 0.3121(2) 0.52338(19) 0.0336(5) Uani 1 1 d . . . H26 H 0.9489 0.3057 0.5003 0.040 Uiso 1 1 calc R . . C27 C 1.1170(3) 0.3970(3) 0.4555(2) 0.0360(6) Uani 1 1 d . . . C28 C 1.2435(3) 0.4174(3) 0.4742(3) 0.0443(8) Uani 1 1 d . . . H28 H 1.2732 0.3737 0.5376 0.053 Uiso 1 1 calc R . . C29 C 1.3252(4) 0.5035(3) 0.3978(4) 0.0587(11) Uani 1 1 d . . . H29 H 1.4124 0.5187 0.4084 0.070 Uiso 1 1 calc R . . C30 C 1.2809(4) 0.5660(3) 0.3078(4) 0.0626(12) Uani 1 1 d . . . H30 H 1.3388 0.6243 0.2565 0.075 Uiso 1 1 calc R . . N31 N 1.1592(3) 0.5487(3) 0.2887(3) 0.0553(8) Uani 1 1 d . . . C32 C 1.0795(3) 0.4655(3) 0.3612(3) 0.0421(7) Uani 1 1 d . . . H32 H 0.9931 0.4525 0.3479 0.051 Uiso 1 1 calc R . . O33 O 0.4575(2) 0.2066(2) 0.89383(17) 0.0377(5) Uani 1 1 d D . . O34 O 0.6585(2) 0.1746(2) 0.58420(16) 0.0430(5) Uani 1 1 d . . . N35 N 0.6680(3) 0.2441(2) 0.49377(19) 0.0349(5) Uani 1 1 d . . . O36 O 0.5723(2) 0.2566(2) 0.44481(18) 0.0446(5) Uani 1 1 d . . . O37 O 0.7745(2) 0.3025(2) 0.45106(18) 0.0493(6) Uani 1 1 d . . . O38 O 0.7192(5) 0.4661(3) 0.2508(3) 0.0731(9) Uani 1 1 d D . . H33A H 0.395(5) 0.223(6) 0.859(4) 0.11(2) Uiso 1 1 d D . . H33B H 0.458(3) 0.259(3) 0.916(2) 0.017(7) Uiso 1 1 d D . . H38A H 0.638(2) 0.480(5) 0.245(4) 0.075(18) Uiso 1 1 d D . . H38B H 0.707(6) 0.407(4) 0.306(3) 0.099(19) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02954(17) 0.02354(16) 0.02585(16) -0.00530(10) -0.00839(10) -0.00341(10) N1 0.0339(12) 0.0293(12) 0.0360(13) -0.0125(10) -0.0077(10) -0.0029(9) C2 0.0350(15) 0.0322(14) 0.0386(15) -0.0112(12) -0.0100(12) -0.0024(11) C3 0.0361(15) 0.0253(13) 0.0447(16) -0.0110(12) -0.0125(12) -0.0018(11) C4 0.0308(14) 0.0277(13) 0.0452(16) -0.0187(12) -0.0124(12) 0.0027(10) C5 0.0266(13) 0.0289(13) 0.0353(14) -0.0161(11) -0.0067(10) 0.0046(10) C6 0.0282(13) 0.0275(13) 0.0354(14) -0.0133(11) -0.0067(11) -0.0010(10) N7 0.0309(12) 0.0314(12) 0.0337(12) -0.0146(10) -0.0059(9) -0.0009(9) C8 0.0372(15) 0.0273(13) 0.0357(14) -0.0175(11) -0.0092(11) 0.0069(11) O9 0.0360(11) 0.0376(11) 0.0415(11) -0.0155(9) -0.0129(9) -0.0020(9) N10 0.0325(12) 0.0347(12) 0.0367(13) -0.0151(10) -0.0097(10) 0.0032(10) C11 0.0368(15) 0.0317(14) 0.0379(15) -0.0210(12) -0.0114(12) 0.0116(11) C12 0.0444(17) 0.0421(16) 0.0412(16) -0.0238(14) -0.0121(13) 0.0035(13) C13 0.054(2) 0.0458(18) 0.054(2) -0.0282(16) -0.0248(16) 0.0056(15) C14 0.066(2) 0.0434(18) 0.0456(19) -0.0212(15) -0.0278(16) 0.0099(16) N15 0.0655(19) 0.0357(14) 0.0437(15) -0.0147(12) -0.0187(13) 0.0105(13) C16 0.0420(16) 0.0334(15) 0.0417(16) -0.0142(13) -0.0105(13) 0.0097(12) N17 0.0315(12) 0.0333(12) 0.0285(11) -0.0117(9) -0.0098(9) 0.0001(9) C18 0.0352(15) 0.0365(15) 0.0332(14) -0.0148(12) -0.0131(11) 0.0032(11) C19 0.0356(15) 0.0410(16) 0.0397(16) -0.0198(13) -0.0149(12) 0.0064(12) C20 0.0289(14) 0.0444(16) 0.0403(16) -0.0241(13) -0.0075(12) 0.0027(12) C21 0.0295(13) 0.0334(14) 0.0322(14) -0.0173(11) -0.0061(11) -0.0012(11) C22 0.0272(13) 0.0336(14) 0.0331(14) -0.0124(11) -0.0109(11) -0.0007(10) N23 0.0287(12) 0.0426(13) 0.0339(12) -0.0171(11) -0.0054(9) -0.0046(10) C24 0.0272(13) 0.0341(14) 0.0382(15) -0.0217(12) -0.0014(11) 0.0007(10) O25 0.0286(10) 0.0432(12) 0.0542(13) -0.0225(10) -0.0098(9) -0.0017(8) N26 0.0282(12) 0.0357(13) 0.0407(13) -0.0192(11) -0.0009(10) -0.0045(9) C27 0.0338(14) 0.0246(13) 0.0495(17) -0.0192(12) 0.0044(12) 0.0007(11) C28 0.0320(15) 0.0341(15) 0.069(2) -0.0230(15) -0.0009(14) -0.0024(12) C29 0.0389(18) 0.0308(16) 0.098(3) -0.0184(19) 0.0045(19) -0.0052(13) C30 0.045(2) 0.0267(16) 0.097(3) -0.0069(18) 0.012(2) -0.0061(14) N31 0.0536(18) 0.0259(13) 0.068(2) -0.0036(13) 0.0065(15) 0.0031(12) C32 0.0417(17) 0.0252(14) 0.0556(19) -0.0154(13) 0.0029(14) 0.0005(12) O33 0.0414(12) 0.0271(10) 0.0411(12) -0.0082(9) -0.0077(9) 0.0022(9) O34 0.0537(13) 0.0438(12) 0.0307(11) -0.0094(9) -0.0075(9) -0.0071(10) N35 0.0401(13) 0.0337(12) 0.0352(13) -0.0149(10) -0.0089(10) -0.0030(10) O36 0.0421(12) 0.0478(13) 0.0465(13) -0.0128(10) -0.0192(10) -0.0026(10) O37 0.0493(13) 0.0552(14) 0.0446(13) -0.0080(11) -0.0139(10) -0.0212(11) O38 0.119(3) 0.0388(15) 0.0617(19) -0.0043(13) -0.034(2) -0.0110(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 Cd1 O33 2.327(2) 2_657 ? Cd1 O33 2.327(2) . ? Cd1 N17 2.344(2) . ? Cd1 N17 2.344(2) 2_657 ? Cd1 N1 2.344(2) . ? Cd1 N1 2.344(2) 2_657 ? N1 C2 1.338(4) . ? N1 C6 1.343(4) . ? C2 C3 1.388(4) . ? C2 H2 0.9500 . ? C3 C4 1.384(4) . ? C3 H3 0.9500 . ? C4 C5 1.397(4) . ? C4 H4 0.9500 . ? C5 C6 1.392(4) . ? C5 N7 1.398(4) . ? C6 H6 0.9500 . ? N7 C8 1.374(4) . ? N7 H7 0.8800 . ? C8 O9 1.225(4) . ? C8 N10 1.372(4) . ? N10 C11 1.406(4) . ? N10 H10 0.8800 . ? C11 C12 1.392(4) . ? C11 C16 1.392(4) . ? C12 C13 1.393(5) . ? C12 H12 0.9500 . ? C13 C14 1.364(5) . ? C13 H13 0.9500 . ? C14 N15 1.356(5) . ? C14 H14 0.9500 . ? N15 C16 1.327(4) . ? C16 H16 0.9500 . ? N17 C18 1.342(4) . ? N17 C22 1.344(4) . ? C18 C19 1.387(4) . ? C18 H18 0.9500 . ? C19 C20 1.374(4) . ? C19 H19 0.9500 . ? C20 C21 1.394(4) . ? C20 H20 0.9500 . ? C21 C22 1.396(4) . ? C21 N23 1.400(4) . ? C22 H22 0.9500 . ? N23 C24 1.367(4) . ? N23 H23 0.8800 . ? C24 O25 1.226(4) . ? C24 N26 1.363(4) . ? N26 C27 1.403(4) . ? N26 H26 0.8800 . ? C27 C28 1.390(5) . ? C27 C32 1.394(5) . ? C28 C29 1.386(5) . ? C28 H28 0.9500 . ? C29 C30 1.359(7) . ? C29 H29 0.9500 . ? C30 N31 1.336(6) . ? C30 H30 0.9500 . ? N31 C32 1.336(4) . ? C32 H32 0.9500 . ? O33 H33A 0.83(4) . ? O33 H33B 0.76(2) . ? O34 N35 1.251(3) . ? N35 O36 1.246(3) 1 ? N35 O36 1.246(3) . ? N35 O34 1.251(3) 1 ? N35 O37 1.255(3) 1 ? N35 O37 1.255(3) . ? O38 H38A 0.809(19) . ? O38 H38B 0.84(2) . ? 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 O33 Cd1 O33 179.999(1) 2_657 . ? O33 Cd1 N17 92.17(8) 2_657 . ? O33 Cd1 N17 87.83(8) . . ? O33 Cd1 N17 87.83(8) 2_657 2_657 ? O33 Cd1 N17 92.17(8) . 2_657 ? N17 Cd1 N17 179.998(2) . 2_657 ? O33 Cd1 N1 92.13(9) 2_657 . ? O33 Cd1 N1 87.87(9) . . ? N17 Cd1 N1 92.89(8) . . ? N17 Cd1 N1 87.11(8) 2_657 . ? O33 Cd1 N1 87.87(9) 2_657 2_657 ? O33 Cd1 N1 92.13(9) . 2_657 ? N17 Cd1 N1 87.11(8) . 2_657 ? N17 Cd1 N1 92.89(8) 2_657 2_657 ? N1 Cd1 N1 179.999(2) . 2_657 ? C2 N1 C6 118.1(2) . . ? C2 N1 Cd1 119.18(19) . . ? C6 N1 Cd1 122.64(17) . . ? N1 C2 C3 122.2(3) . . ? N1 C2 H2 118.9 . . ? C3 C2 H2 118.9 . . ? C4 C3 C2 119.8(3) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 118.4(3) . . ? C3 C4 H4 120.8 . . ? C5 C4 H4 120.8 . . ? C6 C5 C4 118.1(3) . . ? C6 C5 N7 118.5(2) . . ? C4 C5 N7 123.4(2) . . ? N1 C6 C5 123.3(2) . . ? N1 C6 H6 118.3 . . ? C5 C6 H6 118.3 . . ? C8 N7 C5 123.5(2) . . ? C8 N7 H7 118.3 . . ? C5 N7 H7 118.3 . . ? O9 C8 N10 124.2(3) . . ? O9 C8 N7 123.7(3) . . ? N10 C8 N7 112.2(3) . . ? C8 N10 C11 126.9(3) . . ? C8 N10 H10 116.5 . . ? C11 N10 H10 116.5 . . ? C12 C11 C16 117.8(3) . . ? C12 C11 N10 125.4(3) . . ? C16 C11 N10 116.8(3) . . ? C11 C12 C13 118.3(3) . . ? C11 C12 H12 120.8 . . ? C13 C12 H12 120.8 . . ? C14 C13 C12 120.0(3) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? N15 C14 C13 122.1(3) . . ? N15 C14 H14 118.9 . . ? C13 C14 H14 118.9 . . ? C16 N15 C14 117.9(3) . . ? N15 C16 C11 123.8(3) . . ? N15 C16 H16 118.1 . . ? C11 C16 H16 118.1 . . ? C18 N17 C22 118.2(2) . . ? C18 N17 Cd1 119.29(19) . . ? C22 N17 Cd1 122.37(18) . . ? N17 C18 C19 122.2(3) . . ? N17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C20 C19 C18 119.7(3) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 118.8(3) . . ? C19 C20 H20 120.6 . . ? C21 C20 H20 120.6 . . ? C20 C21 C22 118.2(3) . . ? C20 C21 N23 124.2(3) . . ? C22 C21 N23 117.5(2) . . ? N17 C22 C21 122.8(2) . . ? N17 C22 H22 118.6 . . ? C21 C22 H22 118.6 . . ? C24 N23 C21 125.0(2) . . ? C24 N23 H23 117.5 . . ? C21 N23 H23 117.5 . . ? O25 C24 N26 124.1(3) . . ? O25 C24 N23 123.4(3) . . ? N26 C24 N23 112.6(2) . . ? C24 N26 C27 128.1(3) . . ? C24 N26 H26 116.0 . . ? C27 N26 H26 116.0 . . ? C28 C27 C32 117.8(3) . . ? C28 C27 N26 125.7(3) . . ? C32 C27 N26 116.5(3) . . ? C29 C28 C27 118.2(4) . . ? C29 C28 H28 120.9 . . ? C27 C28 H28 120.9 . . ? C30 C29 C28 120.2(4) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? N31 C30 C29 122.5(3) . . ? N31 C30 H30 118.7 . . ? C29 C30 H30 118.7 . . ? C32 N31 C30 118.1(4) . . ? N31 C32 C27 123.2(3) . . ? N31 C32 H32 118.4 . . ? C27 C32 H32 118.4 . . ? Cd1 O33 H33A 119(4) . . ? Cd1 O33 H33B 116(2) . . ? H33A O33 H33B 111(5) . . ? O36 N35 O34 120.8(3) 1 . ? O36 N35 O34 120.8(3) . . ? O36 N35 O34 120.8(3) 1 1 ? O36 N35 O34 120.8(3) . 1 ? O36 N35 O37 119.0(3) 1 1 ? O36 N35 O37 119.0(3) . 1 ? O34 N35 O37 120.2(2) . 1 ? O34 N35 O37 120.2(2) 1 1 ? O36 N35 O37 119.0(3) 1 . ? O36 N35 O37 119.0(3) . . ? O34 N35 O37 120.2(2) . . ? O34 N35 O37 120.2(2) 1 . ? H38A O38 H38B 95(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N7 H7 O34 0.88 2.29 3.133(3) 160.5 1 N10 H10 O36 0.88 1.98 2.855(3) 169.8 1 N23 H23 O34 0.88 2.16 3.016(3) 163.1 1 N26 H26 O37 0.88 1.99 2.869(3) 175.7 1 _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 1.069 _refine_diff_density_min -0.598 _refine_diff_density_rms 0.098