data_14 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H30 Gd N15 O3' _chemical_formula_weight 950.06 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' 'Gd' 'Gd' -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.206(4) _cell_length_b 16.462(3) _cell_length_c 17.217(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.122(15) _cell_angle_gamma 90.00 _cell_volume 4025.6(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 1.000 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.250 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1900 _exptl_absorpt_coefficient_mu 1.708 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.4614 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear; Rigaku, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33030 _diffrn_reflns_av_R_equivalents 0.0658 _diffrn_reflns_av_sigmaI/netI 0.0565 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9211 _reflns_number_gt 7381 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2002)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2002)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2002)' _computing_structure_solution 'Siemens SHELXTL^TM^ 5' _computing_structure_refinement 'Siemens SHELXTL^TM^ 5' _computing_molecular_graphics 'Siemens SHELXTL^TM^ 5' _computing_publication_material 'Siemens SHELXTL^TM^ 5' _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^)+(0.0602P)^2^+4.3077P] 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 9211 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.1221 _refine_ls_wR_factor_gt 0.1088 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.004 _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 Gd1 Gd 0.794423(6) 0.746201(5) 0.030631(5) 0.02696(3) Uani 1 1 d . . . O1W O 0.93541(11) 0.71870(12) -0.03931(10) 0.0507(5) Uani 1 1 d . . . O2W O 0.74617(12) 0.66845(9) -0.08145(10) 0.0474(4) Uani 1 1 d . . . O3W O 0.65198(11) 0.82447(9) 0.01519(11) 0.0477(4) Uani 1 1 d . . . N1 N 0.84349(13) 0.89595(10) 0.05896(12) 0.0417(5) Uani 1 1 d . . . N2 N 0.81136(13) 0.84416(10) -0.09165(11) 0.0393(5) Uani 1 1 d . . . C1 C 0.85645(18) 0.92360(15) 0.13007(17) 0.0562(7) Uani 1 1 d . . . H1A H 0.8495 0.8875 0.1711 0.067 Uiso 1 1 calc R . . C2 C 0.8800(2) 1.00418(17) 0.1475(2) 0.0764(9) Uani 1 1 d . . . H2A H 0.8881 1.0207 0.1989 0.092 Uiso 1 1 calc R . . C3 C 0.8910(2) 1.05749(16) 0.0890(2) 0.0775(10) Uani 1 1 d . . . H3A H 0.9064 1.1113 0.0997 0.093 Uiso 1 1 calc R . . C4 C 0.87910(18) 1.03159(14) 0.0126(2) 0.0612(9) Uani 1 1 d . . . C5 C 0.8897(2) 1.08473(15) -0.0529(2) 0.0792(11) Uani 1 1 d . . . H5A H 0.9057 1.1388 -0.0442 0.095 Uiso 1 1 calc R . . C6 C 0.8772(2) 1.05868(16) -0.1256(2) 0.0814(10) Uani 1 1 d . . . H6A H 0.8860 1.0946 -0.1665 0.098 Uiso 1 1 calc R . . C7 C 0.85069(19) 0.97712(15) -0.14211(18) 0.0602(8) Uani 1 1 d . . . C8 C 0.8349(2) 0.94884(18) -0.21757(18) 0.0733(9) Uani 1 1 d . . . H8A H 0.8426 0.9833 -0.2597 0.088 Uiso 1 1 calc R . . C9 C 0.8084(2) 0.87074(19) -0.22886(17) 0.0686(9) Uani 1 1 d . . . H9A H 0.7975 0.8510 -0.2788 0.082 Uiso 1 1 calc R . . C10 C 0.79755(19) 0.82034(16) -0.16464(14) 0.0526(7) Uani 1 1 d . . . H10A H 0.7795 0.7668 -0.1735 0.063 Uiso 1 1 calc R . . C11 C 0.83876(15) 0.92249(12) -0.07984(15) 0.0424(6) Uani 1 1 d . . . C12 C 0.85390(15) 0.94946(12) -0.00097(15) 0.0438(6) Uani 1 1 d . . . N3 N 0.83584(12) 0.59592(10) 0.07142(10) 0.0344(4) Uani 1 1 d . . . N4 N 0.65189(13) 0.64327(10) 0.06299(12) 0.0411(5) Uani 1 1 d . . . C13 C 0.92441(16) 0.57057(13) 0.07456(14) 0.0426(6) Uani 1 1 d . . . H13A H 0.9711 0.6068 0.0600 0.051 Uiso 1 1 calc R . . C14 C 0.95201(19) 0.49319(14) 0.09826(15) 0.0524(7) Uani 1 1 d . . . H14A H 1.0153 0.4788 0.0998 0.063 Uiso 1 1 calc R . . C15 C 0.88549(19) 0.43927(14) 0.11903(15) 0.0515(7) Uani 1 1 d . . . H15A H 0.9025 0.3872 0.1350 0.062 Uiso 1 1 calc R . . C16 C 0.79071(18) 0.46236(13) 0.11639(13) 0.0455(6) Uani 1 1 d . . . C17 C 0.7171(2) 0.40757(14) 0.13645(17) 0.0607(8) Uani 1 1 d . . . H17A H 0.7324 0.3558 0.1541 0.073 Uiso 1 1 calc R . . C18 C 0.6266(2) 0.42936(15) 0.13029(18) 0.0651(8) Uani 1 1 d . . . H18A H 0.5798 0.3921 0.1421 0.078 Uiso 1 1 calc R . . C19 C 0.60089(18) 0.51017(14) 0.10554(15) 0.0494(7) Uani 1 1 d . . . C20 C 0.50695(19) 0.53511(16) 0.09716(18) 0.0602(8) Uani 1 1 d . . . H20A H 0.4583 0.4995 0.1087 0.072 Uiso 1 1 calc R . . C21 C 0.48747(19) 0.61082(17) 0.0723(2) 0.0679(9) Uani 1 1 d . . . H21A H 0.4253 0.6278 0.0661 0.082 Uiso 1 1 calc R . . C22 C 0.56095(17) 0.66345(15) 0.05595(18) 0.0568(8) Uani 1 1 d . . . H22A H 0.5460 0.7157 0.0392 0.068 Uiso 1 1 calc R . . C23 C 0.67142(15) 0.56633(12) 0.08705(13) 0.0373(5) Uani 1 1 d . . . C24 C 0.76846(15) 0.54179(12) 0.09222(12) 0.0357(5) Uani 1 1 d . . . N7 N 0.73500(18) 0.76529(15) 0.16563(14) 0.0612(7) Uani 1 1 d . . . N8 N 0.6403(3) 0.7175(2) 0.26980(18) 0.1203(11) Uani 1 1 d . . . N9 N 0.4854(2) 0.76447(19) 0.30505(18) 0.0828(9) Uani 1 1 d . . . C37 C 0.6876(2) 0.74592(15) 0.21298(17) 0.0535(8) Uani 1 1 d . . . C38 C 0.5559(2) 0.74444(15) 0.28421(15) 0.0582(9) Uani 1 1 d . . . N10 N 0.93095(17) 0.74687(11) 0.12306(14) 0.0495(6) Uani 1 1 d . . . N11 N 1.0547(3) 0.7330(2) 0.2215(2) 0.1039(11) Uani 1 1 d . . . N12 N 1.0775(2) 0.8031(3) 0.3413(2) 0.1408(14) Uani 1 1 d . . . C39 C 0.9876(2) 0.74276(14) 0.17051(17) 0.0506(7) Uani 1 1 d . . . C40 C 1.0617(2) 0.7720(2) 0.28573(18) 0.0696(9) Uani 1 1 d . . . N5 N 0.37416(15) 1.02018(13) -0.08259(14) 0.0573(6) Uani 1 1 d . . . N6 N 0.39043(14) 1.04316(12) 0.07710(13) 0.0531(6) Uani 1 1 d . . . C25 C 0.3682(2) 1.0077(2) -0.15843(19) 0.0753(10) Uani 1 1 d . . . H25A H 0.3697 1.0528 -0.1909 0.090 Uiso 1 1 calc R . . C26 C 0.3598(2) 0.9312(2) -0.1928(2) 0.0857(11) Uani 1 1 d . . . H26A H 0.3563 0.9252 -0.2465 0.103 Uiso 1 1 calc R . . C27 C 0.3569(2) 0.8660(2) -0.1448(2) 0.0766(10) Uani 1 1 d . . . H27A H 0.3506 0.8142 -0.1659 0.092 Uiso 1 1 calc R . . C28 C 0.36340(18) 0.87506(15) -0.06465(18) 0.0557(7) Uani 1 1 d . . . C29 C 0.3600(2) 0.80842(16) -0.0119(2) 0.0736(10) Uani 1 1 d . . . H29A H 0.3531 0.7561 -0.0316 0.088 Uiso 1 1 calc R . . C30 C 0.3665(2) 0.81913(16) 0.0650(2) 0.0736(10) Uani 1 1 d . . . H30A H 0.3640 0.7742 0.0976 0.088 Uiso 1 1 calc R . . C31 C 0.37732(19) 0.89899(16) 0.09816(17) 0.0583(8) Uani 1 1 d . . . C32 C 0.3847(2) 0.9109(2) 0.1780(2) 0.0825(11) Uani 1 1 d . . . H32A H 0.3822 0.8668 0.2117 0.099 Uiso 1 1 calc R . . C33 C 0.3955(3) 0.9871(2) 0.2064(2) 0.0886(12) Uani 1 1 d . . . H33A H 0.4007 0.9966 0.2595 0.106 Uiso 1 1 calc R . . C34 C 0.3986(2) 1.0506(2) 0.1536(2) 0.0739(10) Uani 1 1 d . . . H34A H 0.4072 1.1027 0.1734 0.089 Uiso 1 1 calc R . . C35 C 0.38009(15) 0.96640(13) 0.04852(15) 0.0441(6) Uani 1 1 d . . . C36 C 0.37312(15) 0.95486(14) -0.03491(16) 0.0458(6) Uani 1 1 d . . . N13 N 0.12134(17) 0.71686(16) 0.00348(18) 0.0769(9) Uani 1 1 d . . . N14 N 0.24006(17) 0.63608(14) 0.07205(17) 0.0717(8) Uani 1 1 d . . . N15 N 0.2239(3) 0.49310(15) 0.10132(17) 0.0896(10) Uani 1 1 d . . . C41 C 0.2270(2) 0.55995(16) 0.08581(16) 0.0584(8) Uani 1 1 d . . . C42 C 0.17405(17) 0.67662(15) 0.03629(18) 0.0556(7) 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 Gd1 0.02493(5) 0.02877(5) 0.02720(5) 0.00047(3) 0.00114(4) -0.00159(3) O1W 0.0319(8) 0.0747(10) 0.0456(9) 0.0106(9) 0.0021(7) 0.0048(8) O2W 0.0541(9) 0.0374(7) 0.0502(9) -0.0035(7) -0.0156(8) -0.0051(7) O3W 0.0372(8) 0.0337(7) 0.0723(11) 0.0081(7) 0.0038(8) 0.0056(6) N1 0.0335(9) 0.0330(8) 0.0588(11) -0.0082(8) 0.0045(8) -0.0045(7) N2 0.0379(9) 0.0334(8) 0.0467(10) 0.0047(7) 0.0058(8) 0.0077(7) C1 0.0515(14) 0.0491(12) 0.0680(16) -0.0209(11) 0.0011(13) -0.0075(11) C2 0.0592(17) 0.0677(14) 0.102(2) -0.0510(14) -0.0005(16) -0.0105(13) C3 0.0605(16) 0.0377(11) 0.135(3) -0.0271(15) 0.0105(18) -0.0133(12) C4 0.0375(12) 0.0305(10) 0.116(2) -0.0073(13) 0.0038(14) -0.0026(9) C5 0.0664(17) 0.0266(10) 0.145(3) 0.0167(14) 0.0122(19) -0.0090(11) C6 0.0716(19) 0.0467(12) 0.127(3) 0.0425(14) 0.0163(18) -0.0026(13) C7 0.0461(13) 0.0474(12) 0.0875(18) 0.0290(12) 0.0151(13) 0.0038(11) C8 0.0724(18) 0.0767(16) 0.0716(17) 0.0414(13) 0.0184(14) 0.0107(15) C9 0.0806(19) 0.0761(17) 0.0492(15) 0.0184(13) 0.0064(14) 0.0134(16) C10 0.0629(15) 0.0493(12) 0.0457(13) 0.0072(10) 0.0039(12) 0.0102(12) C11 0.0300(10) 0.0322(9) 0.0654(14) 0.0117(9) 0.0105(10) 0.0042(8) C12 0.0295(10) 0.0283(9) 0.0739(15) -0.0027(10) 0.0083(10) -0.0018(8) N3 0.0326(8) 0.0327(8) 0.0376(9) 0.0019(7) -0.0035(7) 0.0012(7) N4 0.0330(9) 0.0329(8) 0.0576(11) 0.0055(8) 0.0015(8) -0.0013(7) C13 0.0380(11) 0.0408(10) 0.0488(12) -0.0008(9) -0.0029(10) 0.0050(9) C14 0.0506(13) 0.0489(12) 0.0573(14) -0.0057(11) -0.0088(12) 0.0164(11) C15 0.0660(15) 0.0347(10) 0.0536(14) 0.0028(10) -0.0078(12) 0.0131(11) C16 0.0633(14) 0.0333(9) 0.0399(12) 0.0024(9) -0.0036(11) 0.0034(10) C17 0.0763(18) 0.0303(10) 0.0756(17) 0.0157(11) 0.0020(15) -0.0106(11) C18 0.0742(17) 0.0400(11) 0.0812(19) 0.0139(12) 0.0055(15) -0.0233(12) C19 0.0507(13) 0.0397(10) 0.0579(14) 0.0023(10) 0.0026(12) -0.0132(10) C20 0.0469(13) 0.0529(13) 0.0813(18) 0.0030(13) 0.0120(13) -0.0204(11) C21 0.0348(12) 0.0614(15) 0.108(2) 0.0031(16) 0.0074(14) -0.0069(12) C22 0.0338(11) 0.0438(11) 0.093(2) 0.0097(13) 0.0006(13) -0.0026(10) C23 0.0419(11) 0.0282(8) 0.0417(11) 0.0008(8) -0.0004(9) -0.0058(8) C24 0.0443(11) 0.0293(8) 0.0333(10) -0.0025(8) -0.0023(9) -0.0001(8) N7 0.0512(13) 0.0841(14) 0.0491(13) -0.0086(11) 0.0181(10) -0.0111(11) N8 0.120(2) 0.152(2) 0.0912(17) 0.0699(17) 0.0621(16) 0.050(2) N9 0.0644(16) 0.123(2) 0.0618(16) -0.0129(15) 0.0260(13) -0.0228(15) C37 0.0543(15) 0.0694(17) 0.0374(13) 0.0019(10) 0.0142(12) 0.0059(11) C38 0.0692(18) 0.0632(17) 0.0433(15) 0.0010(10) 0.0293(13) -0.0168(11) N10 0.0473(12) 0.0570(13) 0.0437(12) -0.0034(8) -0.0146(10) 0.0003(8) N11 0.108(2) 0.111(2) 0.091(2) -0.0213(17) -0.0558(17) 0.0388(17) N12 0.0879(19) 0.218(4) 0.114(2) -0.083(2) -0.0548(17) 0.049(2) C39 0.0521(15) 0.0571(14) 0.0424(14) 0.0029(10) -0.0041(12) 0.0013(11) C40 0.0537(14) 0.0934(19) 0.0605(17) -0.0098(16) -0.0307(13) 0.0050(16) N5 0.0482(11) 0.0474(10) 0.0763(15) 0.0116(10) 0.0023(11) 0.0105(9) N6 0.0430(11) 0.0471(10) 0.0688(14) -0.0070(10) -0.0054(10) 0.0048(9) C25 0.0680(18) 0.088(2) 0.0702(19) 0.0156(16) 0.0073(16) 0.0221(16) C26 0.078(2) 0.112(3) 0.067(2) -0.0153(19) -0.0045(17) 0.026(2) C27 0.0615(17) 0.0787(18) 0.089(2) -0.0312(16) -0.0021(16) 0.0055(16) C28 0.0397(12) 0.0466(12) 0.0809(18) -0.0111(12) 0.0022(13) 0.0025(10) C29 0.0642(17) 0.0336(11) 0.124(3) -0.0005(14) 0.0104(18) -0.0044(12) C30 0.0697(18) 0.0397(12) 0.112(2) 0.0187(14) 0.0104(18) 0.0018(13) C31 0.0462(13) 0.0552(13) 0.0737(17) 0.0175(13) 0.0067(13) 0.0092(11) C32 0.078(2) 0.097(2) 0.073(2) 0.0279(17) 0.0028(17) 0.0231(18) C33 0.077(2) 0.121(3) 0.067(2) -0.009(2) -0.0126(17) 0.027(2) C34 0.0512(15) 0.0800(18) 0.090(2) -0.0259(17) -0.0152(15) 0.0124(14) C35 0.0298(10) 0.0375(10) 0.0652(15) 0.0052(10) 0.0022(10) 0.0020(9) C36 0.0290(10) 0.0401(10) 0.0686(15) 0.0011(11) 0.0043(11) 0.0053(9) N13 0.0492(13) 0.0570(12) 0.124(2) -0.0173(15) -0.0222(14) 0.0109(11) N14 0.0544(13) 0.0540(12) 0.106(2) 0.0050(13) -0.0230(13) -0.0067(11) N15 0.145(3) 0.0484(12) 0.0746(17) -0.0086(12) -0.0198(18) 0.0031(16) C41 0.0688(17) 0.0540(13) 0.0520(14) -0.0120(11) -0.0098(13) 0.0053(13) C42 0.0376(12) 0.0455(11) 0.0838(18) -0.0143(12) -0.0030(13) -0.0076(10) _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 Gd1 O1W 2.4002(17) . ? Gd1 O2W 2.4043(16) . ? Gd1 O3W 2.4093(16) . ? Gd1 N10 2.485(2) . ? Gd1 N7 2.508(2) . ? Gd1 N1 2.6053(18) . ? Gd1 N3 2.6351(17) . ? Gd1 N2 2.6666(18) . ? Gd1 N4 2.7066(18) . ? N1 C1 1.316(3) . ? N1 C12 1.367(3) . ? N2 C10 1.327(3) . ? N2 C11 1.361(3) . ? C1 C2 1.399(4) . ? C1 H1A 0.9300 . ? C2 C3 1.347(5) . ? C2 H2A 0.9300 . ? C3 C4 1.390(5) . ? C3 H3A 0.9300 . ? C4 C12 1.417(3) . ? C4 C5 1.437(5) . ? C5 C6 1.333(5) . ? C5 H5A 0.9300 . ? C6 C7 1.422(4) . ? C6 H6A 0.9300 . ? C7 C8 1.394(4) . ? C7 C11 1.412(3) . ? C8 C9 1.353(4) . ? C8 H8A 0.9300 . ? C9 C10 1.393(4) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 C12 1.441(4) . ? N3 C13 1.326(3) . ? N3 C24 1.361(3) . ? N4 C22 1.337(3) . ? N4 C23 1.359(3) . ? C13 C14 1.392(3) . ? C13 H13A 0.9300 . ? C14 C15 1.350(4) . ? C14 H14A 0.9300 . ? C15 C16 1.399(4) . ? C15 H15A 0.9300 . ? C16 C24 1.406(3) . ? C16 C17 1.428(4) . ? C17 C18 1.338(4) . ? C17 H17A 0.9300 . ? C18 C19 1.442(3) . ? C18 H18A 0.9300 . ? C19 C20 1.401(4) . ? C19 C23 1.405(3) . ? C20 C21 1.345(4) . ? C20 H20A 0.9300 . ? C21 C22 1.389(4) . ? C21 H21A 0.9300 . ? C22 H22A 0.9300 . ? C23 C24 1.438(3) . ? N7 C37 1.114(4) . ? N8 C37 1.286(4) . ? N8 C38 1.307(5) . ? N9 C38 1.119(4) . ? N10 C39 1.138(4) . ? N11 C40 1.281(5) . ? N11 C39 1.292(4) . ? N12 C40 1.103(5) . ? N5 C25 1.323(4) . ? N5 C36 1.353(3) . ? N6 C34 1.325(4) . ? N6 C35 1.363(3) . ? C25 C26 1.396(5) . ? C25 H25A 0.9300 . ? C26 C27 1.356(5) . ? C26 H26A 0.9300 . ? C27 C28 1.389(5) . ? C27 H27A 0.9300 . ? C28 C36 1.416(3) . ? C28 C29 1.425(4) . ? C29 C30 1.338(5) . ? C29 H29A 0.9300 . ? C30 C31 1.440(4) . ? C30 H30A 0.9300 . ? C31 C32 1.391(5) . ? C31 C35 1.402(4) . ? C32 C33 1.354(5) . ? C32 H32A 0.9300 . ? C33 C34 1.387(5) . ? C33 H33A 0.9300 . ? C34 H34A 0.9300 . ? C35 C36 1.450(4) . ? N13 C42 1.141(4) . ? N14 C41 1.289(4) . ? N14 C42 1.297(4) . ? N15 C41 1.134(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1W Gd1 O2W 74.01(6) . . ? O1W Gd1 O3W 138.83(6) . . ? O2W Gd1 O3W 88.31(6) . . ? O1W Gd1 N10 70.95(7) . . ? O2W Gd1 N10 136.32(6) . . ? O3W Gd1 N10 135.37(6) . . ? O1W Gd1 N7 141.99(7) . . ? O2W Gd1 N7 135.62(7) . . ? O3W Gd1 N7 74.81(7) . . ? N10 Gd1 N7 71.25(8) . . ? O1W Gd1 N1 92.84(6) . . ? O2W Gd1 N1 136.47(6) . . ? O3W Gd1 N1 74.67(6) . . ? N10 Gd1 N1 70.93(6) . . ? N7 Gd1 N1 78.56(7) . . ? O1W Gd1 N3 76.85(6) . . ? O2W Gd1 N3 76.86(5) . . ? O3W Gd1 N3 135.58(5) . . ? N10 Gd1 N3 70.49(6) . . ? N7 Gd1 N3 87.02(7) . . ? N1 Gd1 N3 141.35(6) . . ? O1W Gd1 N2 68.21(6) . . ? O2W Gd1 N2 73.56(6) . . ? O3W Gd1 N2 71.22(6) . . ? N10 Gd1 N2 114.94(7) . . ? N7 Gd1 N2 133.88(7) . . ? N1 Gd1 N2 63.11(6) . . ? N3 Gd1 N2 139.03(5) . . ? O1W Gd1 N4 128.33(6) . . ? O2W Gd1 N4 68.24(6) . . ? O3W Gd1 N4 74.18(6) . . ? N10 Gd1 N4 116.66(7) . . ? N7 Gd1 N4 67.72(7) . . ? N1 Gd1 N4 138.79(6) . . ? N3 Gd1 N4 61.41(5) . . ? N2 Gd1 N4 128.36(6) . . ? C1 N1 C12 117.7(2) . . ? C1 N1 Gd1 122.24(16) . . ? C12 N1 Gd1 120.07(15) . . ? C10 N2 C11 117.3(2) . . ? C10 N2 Gd1 123.70(15) . . ? C11 N2 Gd1 119.00(15) . . ? N1 C1 C2 123.8(3) . . ? N1 C1 H1A 118.1 . . ? C2 C1 H1A 118.1 . . ? C3 C2 C1 119.2(3) . . ? C3 C2 H2A 120.4 . . ? C1 C2 H2A 120.4 . . ? C2 C3 C4 119.6(2) . . ? C2 C3 H3A 120.2 . . ? C4 C3 H3A 120.2 . . ? C3 C4 C12 118.3(3) . . ? C3 C4 C5 122.9(2) . . ? C12 C4 C5 118.8(3) . . ? C6 C5 C4 121.8(2) . . ? C6 C5 H5A 119.1 . . ? C4 C5 H5A 119.1 . . ? C5 C6 C7 121.4(3) . . ? C5 C6 H6A 119.3 . . ? C7 C6 H6A 119.3 . . ? C8 C7 C11 118.4(2) . . ? C8 C7 C6 122.6(3) . . ? C11 C7 C6 119.0(3) . . ? C9 C8 C7 119.4(3) . . ? C9 C8 H8A 120.3 . . ? C7 C8 H8A 120.3 . . ? C8 C9 C10 119.1(3) . . ? C8 C9 H9A 120.4 . . ? C10 C9 H9A 120.4 . . ? N2 C10 C9 124.0(2) . . ? N2 C10 H10A 118.0 . . ? C9 C10 H10A 118.0 . . ? N2 C11 C7 121.9(2) . . ? N2 C11 C12 118.0(2) . . ? C7 C11 C12 120.1(2) . . ? N1 C12 C4 121.4(2) . . ? N1 C12 C11 119.76(18) . . ? C4 C12 C11 118.8(2) . . ? C13 N3 C24 117.07(18) . . ? C13 N3 Gd1 120.87(14) . . ? C24 N3 Gd1 122.03(13) . . ? C22 N4 C23 116.75(19) . . ? C22 N4 Gd1 123.45(15) . . ? C23 N4 Gd1 119.79(14) . . ? N3 C13 C14 124.2(2) . . ? N3 C13 H13A 117.9 . . ? C14 C13 H13A 117.9 . . ? C15 C14 C13 119.0(2) . . ? C15 C14 H14A 120.5 . . ? C13 C14 H14A 120.5 . . ? C14 C15 C16 119.4(2) . . ? C14 C15 H15A 120.3 . . ? C16 C15 H15A 120.3 . . ? C15 C16 C24 118.2(2) . . ? C15 C16 C17 121.9(2) . . ? C24 C16 C17 119.8(2) . . ? C18 C17 C16 121.2(2) . . ? C18 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C17 C18 C19 120.6(2) . . ? C17 C18 H18A 119.7 . . ? C19 C18 H18A 119.7 . . ? C20 C19 C23 117.8(2) . . ? C20 C19 C18 122.4(2) . . ? C23 C19 C18 119.8(2) . . ? C21 C20 C19 119.6(2) . . ? C21 C20 H20A 120.2 . . ? C19 C20 H20A 120.2 . . ? C20 C21 C22 119.4(3) . . ? C20 C21 H21A 120.3 . . ? C22 C21 H21A 120.3 . . ? N4 C22 C21 123.7(2) . . ? N4 C22 H22A 118.1 . . ? C21 C22 H22A 118.1 . . ? N4 C23 C19 122.7(2) . . ? N4 C23 C24 118.07(18) . . ? C19 C23 C24 119.23(19) . . ? N3 C24 C16 122.1(2) . . ? N3 C24 C23 118.57(17) . . ? C16 C24 C23 119.3(2) . . ? C37 N7 Gd1 149.5(2) . . ? C37 N8 C38 121.1(3) . . ? N7 C37 N8 173.3(4) . . ? N9 C38 N8 172.0(3) . . ? C39 N10 Gd1 172.8(2) . . ? C40 N11 C39 124.7(3) . . ? N10 C39 N11 175.4(3) . . ? N12 C40 N11 172.6(4) . . ? C25 N5 C36 118.3(2) . . ? C34 N6 C35 116.8(2) . . ? N5 C25 C26 124.1(3) . . ? N5 C25 H25A 117.9 . . ? C26 C25 H25A 117.9 . . ? C27 C26 C25 117.4(3) . . ? C27 C26 H26A 121.3 . . ? C25 C26 H26A 121.3 . . ? C26 C27 C28 121.2(3) . . ? C26 C27 H27A 119.4 . . ? C28 C27 H27A 119.4 . . ? C27 C28 C36 117.6(3) . . ? C27 C28 C29 123.2(3) . . ? C36 C28 C29 119.2(3) . . ? C30 C29 C28 121.8(3) . . ? C30 C29 H29A 119.1 . . ? C28 C29 H29A 119.1 . . ? C29 C30 C31 121.2(3) . . ? C29 C30 H30A 119.4 . . ? C31 C30 H30A 119.4 . . ? C32 C31 C35 119.3(3) . . ? C32 C31 C30 121.7(3) . . ? C35 C31 C30 119.0(3) . . ? C33 C32 C31 119.5(3) . . ? C33 C32 H32A 120.2 . . ? C31 C32 H32A 120.2 . . ? C32 C33 C34 117.8(3) . . ? C32 C33 H33A 121.1 . . ? C34 C33 H33A 121.1 . . ? N6 C34 C33 125.4(3) . . ? N6 C34 H34A 117.3 . . ? C33 C34 H34A 117.3 . . ? N6 C35 C31 121.2(2) . . ? N6 C35 C36 118.9(2) . . ? C31 C35 C36 119.9(2) . . ? N5 C36 C28 121.3(3) . . ? N5 C36 C35 119.7(2) . . ? C28 C36 C35 118.9(2) . . ? C41 N14 C42 118.8(2) . . ? N15 C41 N14 173.4(3) . . ? N13 C42 N14 174.5(3) . . ? 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 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.194 _refine_diff_density_min -1.221 _refine_diff_density_rms 0.102