Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jonathan L. Sessler' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of Texes at Austin 1 University Station Austin TX 78712-1167 UNITED STATES OF AMERICA ; _publ_contact_author_email SESSLER@MAIL.UTEXAS.EDU _publ_section_title ; New polyethyleneglycol-functionalized texaphyrins: Synthesis and in vitro biological studies ; loop_ _publ_author_name 'Jonathan L. Sessler' 'Cecilia Cortez' 'Lei Fu.' 'Darren Magda' 'Toshihisa Mizuno' 'Louie Naumovski' ; M.Sirisawad ; 'Zhong Wang.' 'Wen-Hao Wei.' # Attachment 'phenylTXP.cif' data_gdtex _database_code_depnum_ccdc_archive 'CCDC 284060' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H33 Gd N7 O9' _chemical_formula_weight 912.98 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 P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.9235(2) _cell_length_b 11.9870(1) _cell_length_c 18.7840(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.244(1) _cell_angle_gamma 90.00 _cell_volume 3679.79(6) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 7268 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27.5 _exptl_crystal_description prisms _exptl_crystal_colour green _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.648 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1832 _exptl_absorpt_coefficient_mu 1.871 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14460 _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8372 _reflns_number_gt 6989 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _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. A molecule of benzene was found to be disordered about a crystallographic inversion center at 0, 1/2, 1/2. The molecule could not be adequately modeled. Its contribution to the scattering was removed using the utility, SQUEEZE, (Sluis and Spek, 1990), in PLATON98 (Spek, 1998). PLATON98 was used as incorporated in WinGX (Farrugia, 1999). ; _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^)+(0.0339P)^2^+1.0382P] 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 8372 _refine_ls_number_parameters 491 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0741 _refine_ls_wR_factor_gt 0.0712 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.145 _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 Gd1 Gd 0.192661(7) 0.127545(9) 0.377274(6) 0.01767(5) Uani 1 1 d . . . N1 N 0.33259(12) 0.09114(18) 0.38567(11) 0.0200(4) Uani 1 1 d . . . C2 C 0.34678(15) 0.0517(2) 0.32347(13) 0.0215(5) Uani 1 1 d . . . C3 C 0.42240(16) 0.0965(2) 0.32655(15) 0.0254(5) Uani 1 1 d . . . H3 H 0.4451 0.0845 0.2889 0.030 Uiso 1 1 d R . . C4 C 0.45545(16) 0.1587(2) 0.39236(15) 0.0256(6) Uani 1 1 d . . . H4 H 0.5065 0.1981 0.4109 0.031 Uiso 1 1 d R . . C5 C 0.39989(15) 0.1551(2) 0.42941(14) 0.0204(5) Uani 1 1 d . . . C6 C 0.41706(15) 0.2091(2) 0.50282(13) 0.0207(5) Uani 1 1 d . . . C7 C 0.36359(15) 0.2216(2) 0.53912(13) 0.0200(5) Uani 1 1 d . . . N8 N 0.28241(12) 0.19411(16) 0.50527(11) 0.0203(4) Uani 1 1 d . . . C9 C 0.25144(15) 0.2145(2) 0.55806(13) 0.0201(5) Uani 1 1 d . . . C10 C 0.31353(15) 0.2566(2) 0.62935(14) 0.0247(6) Uani 1 1 d . . . H10 H 0.3067 0.2765 0.6758 0.030 Uiso 1 1 d R . . C11 C 0.38332(16) 0.2615(2) 0.61831(14) 0.0241(5) Uani 1 1 d . . . H11 H 0.4358 0.2868 0.6553 0.029 Uiso 1 1 d R . . C12 C 0.16700(15) 0.1905(2) 0.53892(14) 0.0221(5) Uani 1 1 d . . . H12 H 0.1425 0.2077 0.5744 0.027 Uiso 1 1 d R . . N13 N 0.12443(13) 0.14479(16) 0.47152(12) 0.0205(4) Uani 1 1 d . . . C14 C 0.04198(15) 0.11898(19) 0.44524(14) 0.0188(5) Uani 1 1 d . . . C15 C -0.01019(15) 0.1620(2) 0.47748(14) 0.0209(5) Uani 1 1 d . . . H15 H 0.0109 0.2129 0.5207 0.025 Uiso 1 1 d R . . C16 C -0.09141(15) 0.13164(19) 0.44693(15) 0.0208(5) Uani 1 1 d . . . C17 C -0.12335(14) 0.0578(2) 0.38231(13) 0.0211(5) Uani 1 1 d . . . C18 C -0.07318(15) 0.0153(2) 0.34948(14) 0.0219(5) Uani 1 1 d . . . H18 H -0.0949 -0.0344 0.3056 0.026 Uiso 1 1 d R . . C19 C 0.01044(15) 0.0444(2) 0.38120(13) 0.0203(5) Uani 1 1 d . . . N20 N 0.06648(12) 0.00642(17) 0.35275(11) 0.0211(4) Uani 1 1 d . . . C21 C 0.05200(16) -0.0759(2) 0.30324(14) 0.0262(6) Uani 1 1 d . . . H21 H 0.0020 -0.1178 0.2863 0.031 Uiso 1 1 d R . . C22 C 0.11296(16) -0.1000(2) 0.27476(15) 0.0260(6) Uani 1 1 d . . . N23 N 0.17984(12) -0.03507(17) 0.29634(11) 0.0208(4) Uani 1 1 d . . . C24 C 0.22446(15) -0.0728(2) 0.25684(14) 0.0228(5) Uani 1 1 d . . . C25 C 0.18277(17) -0.1682(2) 0.20957(16) 0.0306(6) Uani 1 1 d . . . H25 H 0.2001 -0.2119 0.1762 0.037 Uiso 1 1 d R . . C26 C 0.11395(18) -0.1850(2) 0.22121(17) 0.0359(7) Uani 1 1 d . . . H26 H 0.0735 -0.2420 0.1984 0.043 Uiso 1 1 d R . . C27 C 0.29877(15) -0.0271(2) 0.26541(14) 0.0226(5) Uani 1 1 d . . . C28 C 0.50104(15) 0.2565(2) 0.54319(13) 0.0210(5) Uani 1 1 d . . . C29 C 0.51180(18) 0.3698(2) 0.56150(16) 0.0274(6) Uani 1 1 d . . . H29 H 0.4649 0.4162 0.5513 0.033 Uiso 1 1 d R . . C30 C 0.58998(19) 0.4146(3) 0.59491(17) 0.0374(7) Uani 1 1 d . . . H30 H 0.5972 0.4927 0.6070 0.045 Uiso 1 1 d R . . C31 C 0.65804(17) 0.3475(3) 0.61048(16) 0.0349(7) Uani 1 1 d . . . H31 H 0.7119 0.3795 0.6323 0.042 Uiso 1 1 d R . . C32 C 0.64791(17) 0.2352(3) 0.59461(15) 0.0317(6) Uani 1 1 d . . . H32 H 0.6949 0.1882 0.6065 0.038 Uiso 1 1 d R . . C33 C 0.56998(15) 0.1893(2) 0.56160(13) 0.0248(5) Uani 1 1 d . . . H33 H 0.5631 0.1108 0.5508 0.030 Uiso 1 1 d R . . O34 O -0.14718(10) 0.16988(15) 0.47352(10) 0.0249(4) Uani 1 1 d . . . C35 C -0.12470(17) 0.2641(2) 0.52592(17) 0.0320(6) Uani 1 1 d . . . H35A H -0.1692 0.2812 0.5401 0.048 Uiso 1 1 d R . . H35B H -0.0769 0.2460 0.5720 0.048 Uiso 1 1 d R . . H35C H -0.1134 0.3276 0.5008 0.048 Uiso 1 1 d R . . O36 O -0.20448(10) 0.03748(15) 0.35656(10) 0.0275(4) Uani 1 1 d . . . C37 C -0.24229(16) -0.0282(2) 0.28650(15) 0.0323(6) Uani 1 1 d . . . H37A H -0.2995 -0.0366 0.2742 0.049 Uiso 1 1 d R . . H37B H -0.2357 0.0086 0.2441 0.049 Uiso 1 1 d R . . H37C H -0.2170 -0.1004 0.2946 0.049 Uiso 1 1 d R . . C38 C 0.33337(16) -0.0644(2) 0.20888(14) 0.0242(5) Uani 1 1 d . . . C39 C 0.40864(19) -0.1172(2) 0.23368(17) 0.0338(7) Uani 1 1 d . . . H39 H 0.4389 -0.1333 0.2881 0.041 Uiso 1 1 d R . . C40 C 0.4412(2) -0.1444(3) 0.17992(18) 0.0381(7) Uani 1 1 d . . . H40 H 0.4930 -0.1819 0.1972 0.046 Uiso 1 1 d R . . C41 C 0.3979(2) -0.1199(2) 0.10176(17) 0.0342(7) Uani 1 1 d . . . H41 H 0.4209 -0.1374 0.0651 0.041 Uiso 1 1 d R . . C42 C 0.32251(18) -0.0686(2) 0.07621(16) 0.0322(6) Uani 1 1 d . . . H42 H 0.2927 -0.0522 0.0217 0.039 Uiso 1 1 d R . . C43 C 0.28962(17) -0.0419(2) 0.12971(15) 0.0291(6) Uani 1 1 d . . . H43 H 0.2366 -0.0078 0.1120 0.035 Uiso 1 1 d R . . N1A N 0.19374(16) 0.3832(2) 0.37472(13) 0.0356(7) Uani 1 1 d . . . O1A O 0.13774(14) 0.31871(17) 0.37354(14) 0.0474(6) Uani 1 1 d . . . O2A O 0.25633(16) 0.3390(2) 0.37534(14) 0.0524(6) Uani 1 1 d . . . O3A O 0.18440(16) 0.4852(2) 0.37344(14) 0.0607(7) Uani 1 1 d . . . N1B N 0.10757(14) 0.20536(18) 0.21382(12) 0.0262(5) Uani 1 1 d . . . O1B O 0.06824(12) 0.16857(18) 0.25090(11) 0.0354(5) Uani 1 1 d . . . O2B O 0.18453(11) 0.19611(16) 0.24561(11) 0.0325(4) Uani 1 1 d . . . O3B O 0.07229(13) 0.2514(2) 0.15087(12) 0.0470(6) Uani 1 1 d . . . O1C O 0.23988(12) -0.03738(15) 0.47102(10) 0.0252(4) Uani 1 1 d . . . C2C C 0.31692(16) -0.0556(2) 0.53647(15) 0.0300(6) Uani 1 1 d . . . H2CC H 0.3584 -0.0104 0.5309 0.045 Uiso 1 1 d R . . H2CA H 0.3318 -0.1329 0.5390 0.045 Uiso 1 1 d R . . H2CB H 0.3121 -0.0366 0.5841 0.045 Uiso 1 1 d R . . H1C H 0.205(2) -0.057(3) 0.4818(19) 0.045(11) Uiso 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 0.01700(8) 0.02149(8) 0.01543(8) -0.00011(4) 0.00758(5) -0.00174(4) N1 0.0190(10) 0.0244(11) 0.0171(10) -0.0001(8) 0.0081(8) 0.0002(9) C2 0.0225(12) 0.0259(13) 0.0174(12) 0.0011(10) 0.0095(10) 0.0009(10) C3 0.0252(13) 0.0331(14) 0.0223(13) -0.0020(11) 0.0144(11) -0.0039(11) C4 0.0209(13) 0.0332(14) 0.0232(13) 0.0007(11) 0.0097(11) -0.0048(11) C5 0.0195(12) 0.0215(12) 0.0193(12) 0.0020(10) 0.0072(10) -0.0024(10) C6 0.0212(12) 0.0199(12) 0.0211(12) 0.0031(10) 0.0089(10) -0.0002(10) C7 0.0200(12) 0.0196(12) 0.0201(12) 0.0002(10) 0.0079(10) -0.0010(10) N8 0.0195(10) 0.0229(11) 0.0195(10) -0.0002(8) 0.0090(8) -0.0014(8) C9 0.0213(12) 0.0209(12) 0.0186(12) -0.0018(10) 0.0086(10) -0.0006(10) C10 0.0246(14) 0.0294(15) 0.0216(14) -0.0038(10) 0.0109(11) -0.0003(10) C11 0.0201(13) 0.0301(14) 0.0205(12) -0.0037(10) 0.0068(10) -0.0022(10) C12 0.0217(13) 0.0257(13) 0.0216(12) -0.0008(10) 0.0116(10) 0.0019(10) N13 0.0191(11) 0.0224(11) 0.0203(11) 0.0000(8) 0.0083(9) -0.0013(8) C14 0.0170(12) 0.0218(12) 0.0188(12) 0.0053(9) 0.0086(10) 0.0004(9) C15 0.0216(13) 0.0232(12) 0.0186(12) 0.0022(10) 0.0088(10) -0.0006(10) C16 0.0211(13) 0.0225(13) 0.0228(13) 0.0071(9) 0.0130(10) 0.0029(10) C17 0.0171(12) 0.0241(12) 0.0212(12) 0.0049(10) 0.0071(10) -0.0017(10) C18 0.0223(12) 0.0226(12) 0.0196(12) 0.0021(10) 0.0074(10) -0.0009(10) C19 0.0217(12) 0.0234(12) 0.0179(12) 0.0055(10) 0.0105(10) 0.0017(10) N20 0.0211(11) 0.0233(11) 0.0198(10) 0.0002(8) 0.0094(9) -0.0021(9) C21 0.0254(13) 0.0294(14) 0.0273(13) -0.0053(11) 0.0144(11) -0.0087(11) C22 0.0273(14) 0.0283(13) 0.0257(14) -0.0061(11) 0.0142(11) -0.0079(11) N23 0.0214(11) 0.0237(11) 0.0186(10) -0.0009(8) 0.0094(8) -0.0010(9) C24 0.0248(13) 0.0266(13) 0.0185(12) -0.0004(10) 0.0104(10) -0.0006(11) C25 0.0342(15) 0.0320(14) 0.0309(15) -0.0128(12) 0.0188(12) -0.0073(13) C26 0.0378(17) 0.0352(16) 0.0405(16) -0.0162(13) 0.0219(14) -0.0143(13) C27 0.0249(13) 0.0252(13) 0.0191(12) 0.0016(10) 0.0106(10) 0.0023(11) C28 0.0206(13) 0.0277(13) 0.0147(12) -0.0002(9) 0.0073(10) -0.0018(10) C29 0.0280(14) 0.0301(15) 0.0256(14) -0.0030(10) 0.0125(12) -0.0017(11) C30 0.0414(18) 0.0384(16) 0.0326(16) -0.0098(13) 0.0153(13) -0.0176(14) C31 0.0247(14) 0.0567(19) 0.0225(14) -0.0070(13) 0.0089(11) -0.0169(14) C32 0.0211(13) 0.0511(18) 0.0223(13) 0.0017(12) 0.0083(11) -0.0015(13) C33 0.0240(13) 0.0329(15) 0.0175(12) 0.0020(10) 0.0084(10) 0.0010(11) O34 0.0207(9) 0.0279(9) 0.0303(10) -0.0012(8) 0.0148(8) -0.0012(8) C35 0.0306(15) 0.0297(14) 0.0407(16) -0.0053(12) 0.0197(13) 0.0012(12) O36 0.0169(9) 0.0366(11) 0.0290(9) -0.0022(8) 0.0092(7) -0.0034(8) C37 0.0218(13) 0.0458(17) 0.0249(14) -0.0021(12) 0.0049(11) -0.0049(12) C38 0.0289(14) 0.0252(13) 0.0234(13) -0.0045(10) 0.0157(11) -0.0049(11) C39 0.0365(16) 0.0434(17) 0.0251(15) 0.0002(12) 0.0164(13) 0.0088(13) C40 0.0392(17) 0.0464(18) 0.0341(17) -0.0006(13) 0.0205(14) 0.0151(14) C41 0.0476(19) 0.0357(16) 0.0298(15) -0.0052(12) 0.0265(14) -0.0004(13) C42 0.0425(17) 0.0356(16) 0.0213(13) -0.0028(12) 0.0160(12) -0.0008(13) C43 0.0306(14) 0.0334(15) 0.0251(14) -0.0019(11) 0.0130(12) 0.0000(12) N1A 0.0488(19) 0.0268(14) 0.0271(15) 0.0017(9) 0.0114(13) 0.0002(11) O1A 0.0464(13) 0.0240(11) 0.0679(15) 0.0080(10) 0.0194(12) -0.0016(10) O2A 0.0590(16) 0.0570(14) 0.0482(14) 0.0192(12) 0.0293(12) 0.0128(13) O3A 0.087(2) 0.0250(12) 0.0784(19) 0.0003(11) 0.0421(16) -0.0069(11) N1B 0.0296(12) 0.0288(12) 0.0206(11) 0.0019(9) 0.0105(10) -0.0002(10) O1B 0.0314(11) 0.0503(12) 0.0287(10) 0.0137(9) 0.0167(9) 0.0062(10) O2B 0.0212(10) 0.0400(11) 0.0349(10) 0.0113(9) 0.0099(8) -0.0002(8) O3B 0.0360(12) 0.0724(16) 0.0298(11) 0.0283(11) 0.0107(10) 0.0105(11) O1C 0.0222(9) 0.0289(10) 0.0266(10) 0.0050(8) 0.0124(8) -0.0002(8) C2C 0.0266(14) 0.0337(15) 0.0297(14) 0.0062(12) 0.0115(11) 0.0047(12) _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 N8 2.4142(19) . ? Gd1 N23 2.424(2) . ? Gd1 O1A 2.484(2) . ? Gd1 N1 2.486(2) . ? Gd1 N13 2.540(2) . ? Gd1 O1C 2.5498(18) . ? Gd1 O1B 2.5500(19) . ? Gd1 O2B 2.5529(18) . ? Gd1 N20 2.565(2) . ? Gd1 O2A 2.786(3) . ? Gd1 N1B 2.963(2) . ? N1 C2 1.377(3) . ? N1 C5 1.380(3) . ? C2 C27 1.432(3) . ? C2 C3 1.437(3) . ? C3 C4 1.354(4) . ? C3 H3 0.9600 . ? C4 C5 1.431(4) . ? C4 H4 0.9598 . ? C5 C6 1.438(3) . ? C6 C7 1.394(3) . ? C6 C28 1.492(3) . ? C7 N8 1.368(3) . ? C7 C11 1.461(3) . ? N8 C9 1.343(3) . ? C9 C12 1.434(3) . ? C9 C10 1.436(3) . ? C10 C11 1.351(3) . ? C10 H10 0.9600 . ? C11 H11 0.9600 . ? C12 N13 1.301(3) . ? C12 H12 0.9600 . ? N13 C14 1.387(3) . ? C14 C15 1.404(3) . ? C14 C19 1.417(3) . ? C15 C16 1.377(3) . ? C15 H15 0.9600 . ? C16 O34 1.367(3) . ? C16 C17 1.419(4) . ? C17 O36 1.353(3) . ? C17 C18 1.380(3) . ? C18 C19 1.411(3) . ? C18 H18 0.9600 . ? C19 N20 1.394(3) . ? N20 C21 1.307(3) . ? C21 C22 1.430(4) . ? C21 H21 0.9602 . ? C22 N23 1.344(3) . ? C22 C26 1.437(4) . ? N23 C24 1.372(3) . ? C24 C27 1.387(4) . ? C24 C25 1.453(4) . ? C25 C26 1.353(4) . ? C25 H25 0.9600 . ? C26 H26 0.9601 . ? C27 C38 1.501(3) . ? C28 C33 1.394(4) . ? C28 C29 1.396(3) . ? C29 C30 1.387(4) . ? C29 H29 0.9600 . ? C30 C31 1.388(4) . ? C30 H30 0.9600 . ? C31 C32 1.374(4) . ? C31 H31 0.9599 . ? C32 C33 1.388(4) . ? C32 H32 0.9600 . ? C33 H33 0.9599 . ? O34 C35 1.443(3) . ? C35 H35A 0.9600 . ? C35 H35B 0.9599 . ? C35 H35C 0.9601 . ? O36 C37 1.442(3) . ? C37 H37A 0.9601 . ? C37 H37B 0.9599 . ? C37 H37C 0.9600 . ? C38 C39 1.387(4) . ? C38 C43 1.393(4) . ? C39 C40 1.397(4) . ? C39 H39 0.9599 . ? C40 C41 1.381(4) . ? C40 H40 0.9598 . ? C41 C42 1.379(4) . ? C41 H41 0.9600 . ? C42 C43 1.395(4) . ? C42 H42 0.9601 . ? C43 H43 0.9601 . ? N1A O3A 1.233(3) . ? N1A O2A 1.236(3) . ? N1A O1A 1.260(3) . ? N1B O3B 1.220(3) . ? N1B O1B 1.257(3) . ? N1B O2B 1.263(3) . ? O1C C2C 1.439(3) . ? O1C H1C 0.76(3) . ? C2C H2CC 0.9599 . ? C2C H2CA 0.9600 . ? C2C H2CB 0.9601 . ? 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 N8 Gd1 N23 138.00(7) . . ? N8 Gd1 O1A 79.48(7) . . ? N23 Gd1 O1A 142.16(7) . . ? N8 Gd1 N1 75.68(6) . . ? N23 Gd1 N1 74.46(7) . . ? O1A Gd1 N1 122.79(7) . . ? N8 Gd1 N13 66.02(7) . . ? N23 Gd1 N13 123.63(7) . . ? O1A Gd1 N13 69.26(7) . . ? N1 Gd1 N13 137.06(6) . . ? N8 Gd1 O1C 70.85(6) . . ? N23 Gd1 O1C 74.26(6) . . ? O1A Gd1 O1C 138.61(7) . . ? N1 Gd1 O1C 77.29(6) . . ? N13 Gd1 O1C 72.54(6) . . ? N8 Gd1 O1B 146.48(7) . . ? N23 Gd1 O1B 75.51(7) . . ? O1A Gd1 O1B 67.09(7) . . ? N1 Gd1 O1B 124.52(6) . . ? N13 Gd1 O1B 98.38(6) . . ? O1C Gd1 O1B 135.06(6) . . ? N8 Gd1 O2B 127.45(6) . . ? N23 Gd1 O2B 72.44(6) . . ? O1A Gd1 O2B 79.12(7) . . ? N1 Gd1 O2B 76.86(6) . . ? N13 Gd1 O2B 142.83(6) . . ? O1C Gd1 O2B 142.13(6) . . ? O1B Gd1 O2B 49.90(6) . . ? N8 Gd1 N20 122.94(6) . . ? N23 Gd1 N20 65.33(6) . . ? O1A Gd1 N20 101.96(7) . . ? N1 Gd1 N20 134.76(7) . . ? N13 Gd1 N20 61.96(6) . . ? O1C Gd1 N20 72.74(6) . . ? O1B Gd1 N20 64.69(6) . . ? O2B Gd1 N20 108.23(6) . . ? N8 Gd1 O2A 66.63(7) . . ? N23 Gd1 O2A 131.09(7) . . ? O1A Gd1 O2A 47.15(8) . . ? N1 Gd1 O2A 75.68(7) . . ? N13 Gd1 O2A 104.60(7) . . ? O1C Gd1 O2A 133.85(6) . . ? O1B Gd1 O2A 91.07(7) . . ? O2B Gd1 O2A 63.59(7) . . ? N20 Gd1 O2A 148.02(7) . . ? N8 Gd1 N1B 140.98(6) . . ? N23 Gd1 N1B 74.18(6) . . ? O1A Gd1 N1B 69.56(7) . . ? N1 Gd1 N1B 101.40(6) . . ? N13 Gd1 N1B 120.43(6) . . ? O1C Gd1 N1B 147.51(6) . . ? O1B Gd1 N1B 24.95(6) . . ? O2B Gd1 N1B 25.09(6) . . ? N20 Gd1 N1B 87.21(6) . . ? O2A Gd1 N1B 74.89(6) . . ? C2 N1 C5 106.0(2) . . ? C2 N1 Gd1 122.64(15) . . ? C5 N1 Gd1 123.56(16) . . ? N1 C2 C27 127.6(2) . . ? N1 C2 C3 109.7(2) . . ? C27 C2 C3 122.6(2) . . ? C4 C3 C2 107.1(2) . . ? C4 C3 H3 126.6 . . ? C2 C3 H3 126.3 . . ? C3 C4 C5 107.2(2) . . ? C3 C4 H4 126.7 . . ? C5 C4 H4 126.1 . . ? N1 C5 C4 109.9(2) . . ? N1 C5 C6 127.7(2) . . ? C4 C5 C6 122.4(2) . . ? C7 C6 C5 126.7(2) . . ? C7 C6 C28 117.6(2) . . ? C5 C6 C28 115.6(2) . . ? N8 C7 C6 124.1(2) . . ? N8 C7 C11 108.6(2) . . ? C6 C7 C11 127.3(2) . . ? C9 N8 C7 107.23(19) . . ? C9 N8 Gd1 119.16(15) . . ? C7 N8 Gd1 133.57(15) . . ? N8 C9 C12 119.5(2) . . ? N8 C9 C10 110.8(2) . . ? C12 C9 C10 129.7(2) . . ? C11 C10 C9 106.5(2) . . ? C11 C10 H10 126.9 . . ? C9 C10 H10 126.6 . . ? C10 C11 C7 106.9(2) . . ? C10 C11 H11 126.6 . . ? C7 C11 H11 126.5 . . ? N13 C12 C9 117.7(2) . . ? N13 C12 H12 120.9 . . ? C9 C12 H12 121.3 . . ? C12 N13 C14 123.6(2) . . ? C12 N13 Gd1 117.05(16) . . ? C14 N13 Gd1 118.77(15) . . ? N13 C14 C15 124.4(2) . . ? N13 C14 C19 116.0(2) . . ? C15 C14 C19 119.6(2) . . ? C16 C15 C14 120.0(2) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 119.8 . . ? O34 C16 C15 124.5(2) . . ? O34 C16 C17 115.0(2) . . ? C15 C16 C17 120.5(2) . . ? O36 C17 C18 125.1(2) . . ? O36 C17 C16 114.5(2) . . ? C18 C17 C16 120.3(2) . . ? C17 C18 C19 119.6(2) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.1 . . ? N20 C19 C18 124.4(2) . . ? N20 C19 C14 115.6(2) . . ? C18 C19 C14 119.9(2) . . ? C21 N20 C19 123.8(2) . . ? C21 N20 Gd1 117.26(16) . . ? C19 N20 Gd1 117.86(15) . . ? N20 C21 C22 117.4(2) . . ? N20 C21 H21 121.0 . . ? C22 C21 H21 121.6 . . ? N23 C22 C21 119.6(2) . . ? N23 C22 C26 110.8(2) . . ? C21 C22 C26 129.5(2) . . ? C22 N23 C24 107.0(2) . . ? C22 N23 Gd1 119.85(16) . . ? C24 N23 Gd1 132.70(16) . . ? N23 C24 C27 123.5(2) . . ? N23 C24 C25 108.8(2) . . ? C27 C24 C25 127.6(2) . . ? C26 C25 C24 107.0(2) . . ? C26 C25 H25 125.8 . . ? C24 C25 H25 127.2 . . ? C25 C26 C22 106.4(2) . . ? C25 C26 H26 127.2 . . ? C22 C26 H26 126.4 . . ? C24 C27 C2 126.7(2) . . ? C24 C27 C38 117.1(2) . . ? C2 C27 C38 116.2(2) . . ? C33 C28 C29 118.8(2) . . ? C33 C28 C6 120.9(2) . . ? C29 C28 C6 120.3(2) . . ? C30 C29 C28 120.0(3) . . ? C30 C29 H29 120.4 . . ? C28 C29 H29 119.6 . . ? C29 C30 C31 120.5(3) . . ? C29 C30 H30 119.8 . . ? C31 C30 H30 119.6 . . ? C32 C31 C30 119.7(3) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.3(3) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.8 . . ? C32 C33 C28 120.6(3) . . ? C32 C33 H33 120.1 . . ? C28 C33 H33 119.3 . . ? C16 O34 C35 118.1(2) . . ? O34 C35 H35A 109.0 . . ? O34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O34 C35 H35C 109.9 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C17 O36 C37 117.3(2) . . ? O36 C37 H37A 109.4 . . ? O36 C37 H37B 109.6 . . ? H37A C37 H37B 109.5 . . ? O36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 C43 119.4(2) . . ? C39 C38 C27 121.7(2) . . ? C43 C38 C27 118.9(2) . . ? C38 C39 C40 120.1(3) . . ? C38 C39 H39 119.7 . . ? C40 C39 H39 120.1 . . ? C41 C40 C39 120.0(3) . . ? C41 C40 H40 120.1 . . ? C39 C40 H40 119.9 . . ? C42 C41 C40 120.5(3) . . ? C42 C41 H41 119.8 . . ? C40 C41 H41 119.8 . . ? C41 C42 C43 119.7(3) . . ? C41 C42 H42 119.9 . . ? C43 C42 H42 120.4 . . ? C38 C43 C42 120.4(3) . . ? C38 C43 H43 119.7 . . ? C42 C43 H43 119.9 . . ? O3A N1A O2A 122.7(3) . . ? O3A N1A O1A 120.5(3) . . ? O2A N1A O1A 116.8(3) . . ? N1A O1A Gd1 105.19(18) . . ? N1A O2A Gd1 90.85(18) . . ? O3B N1B O1B 120.7(2) . . ? O3B N1B O2B 121.9(2) . . ? O1B N1B O2B 117.3(2) . . ? O3B N1B Gd1 171.19(19) . . ? O1B N1B Gd1 58.83(12) . . ? O2B N1B Gd1 58.99(12) . . ? N1B O1B Gd1 96.22(14) . . ? N1B O2B Gd1 95.92(14) . . ? C2C O1C Gd1 129.60(16) . . ? C2C O1C H1C 109(3) . . ? Gd1 O1C H1C 111(3) . . ? O1C C2C H2CC 109.6 . . ? O1C C2C H2CA 109.8 . . ? H2CC C2C H2CA 109.7 . . ? O1C C2C H2CB 109.8 . . ? H2CC C2C H2CB 109.7 . . ? H2CA C2C H2CB 108.2 . . ? 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 N8 Gd1 N1 C2 -174.4(2) . . . . ? N23 Gd1 N1 C2 35.51(18) . . . . ? O1A Gd1 N1 C2 -107.24(19) . . . . ? N13 Gd1 N1 C2 158.52(16) . . . . ? O1C Gd1 N1 C2 112.45(19) . . . . ? O1B Gd1 N1 C2 -24.1(2) . . . . ? O2B Gd1 N1 C2 -39.62(18) . . . . ? N20 Gd1 N1 C2 63.1(2) . . . . ? O2A Gd1 N1 C2 -105.31(19) . . . . ? N1B Gd1 N1 C2 -34.33(19) . . . . ? N8 Gd1 N1 C5 -29.61(18) . . . . ? N23 Gd1 N1 C5 -179.73(19) . . . . ? O1A Gd1 N1 C5 37.5(2) . . . . ? N13 Gd1 N1 C5 -56.7(2) . . . . ? O1C Gd1 N1 C5 -102.79(18) . . . . ? O1B Gd1 N1 C5 120.70(18) . . . . ? O2B Gd1 N1 C5 105.14(19) . . . . ? N20 Gd1 N1 C5 -152.10(16) . . . . ? O2A Gd1 N1 C5 39.45(18) . . . . ? N1B Gd1 N1 C5 110.43(18) . . . . ? C5 N1 C2 C27 173.5(2) . . . . ? Gd1 N1 C2 C27 -36.5(3) . . . . ? C5 N1 C2 C3 -2.9(3) . . . . ? Gd1 N1 C2 C3 147.08(17) . . . . ? N1 C2 C3 C4 2.7(3) . . . . ? C27 C2 C3 C4 -173.9(2) . . . . ? C2 C3 C4 C5 -1.3(3) . . . . ? C2 N1 C5 C4 2.1(3) . . . . ? Gd1 N1 C5 C4 -147.56(17) . . . . ? C2 N1 C5 C6 -175.9(2) . . . . ? Gd1 N1 C5 C6 34.4(3) . . . . ? C3 C4 C5 N1 -0.4(3) . . . . ? C3 C4 C5 C6 177.7(2) . . . . ? N1 C5 C6 C7 -10.2(4) . . . . ? C4 C5 C6 C7 172.0(2) . . . . ? N1 C5 C6 C28 170.0(2) . . . . ? C4 C5 C6 C28 -7.8(3) . . . . ? C5 C6 C7 N8 -7.6(4) . . . . ? C28 C6 C7 N8 172.2(2) . . . . ? C5 C6 C7 C11 170.4(2) . . . . ? C28 C6 C7 C11 -9.8(4) . . . . ? C6 C7 N8 C9 178.3(2) . . . . ? C11 C7 N8 C9 0.0(3) . . . . ? C6 C7 N8 Gd1 -4.0(4) . . . . ? C11 C7 N8 Gd1 177.72(16) . . . . ? N23 Gd1 N8 C9 -119.28(18) . . . . ? O1A Gd1 N8 C9 66.88(18) . . . . ? N1 Gd1 N8 C9 -165.11(19) . . . . ? N13 Gd1 N8 C9 -4.96(16) . . . . ? O1C Gd1 N8 C9 -83.83(18) . . . . ? O1B Gd1 N8 C9 62.5(2) . . . . ? O2B Gd1 N8 C9 134.30(17) . . . . ? N20 Gd1 N8 C9 -30.6(2) . . . . ? O2A Gd1 N8 C9 114.55(19) . . . . ? N1B Gd1 N8 C9 104.39(18) . . . . ? N23 Gd1 N8 C7 63.3(2) . . . . ? O1A Gd1 N8 C7 -110.6(2) . . . . ? N1 Gd1 N8 C7 17.4(2) . . . . ? N13 Gd1 N8 C7 177.6(2) . . . . ? O1C Gd1 N8 C7 98.7(2) . . . . ? O1B Gd1 N8 C7 -114.9(2) . . . . ? O2B Gd1 N8 C7 -43.1(2) . . . . ? N20 Gd1 N8 C7 151.9(2) . . . . ? O2A Gd1 N8 C7 -62.9(2) . . . . ? N1B Gd1 N8 C7 -73.1(2) . . . . ? C7 N8 C9 C12 -178.5(2) . . . . ? Gd1 N8 C9 C12 3.4(3) . . . . ? C7 N8 C9 C10 -0.1(3) . . . . ? Gd1 N8 C9 C10 -178.16(16) . . . . ? N8 C9 C10 C11 0.1(3) . . . . ? C12 C9 C10 C11 178.3(3) . . . . ? C9 C10 C11 C7 -0.1(3) . . . . ? N8 C7 C11 C10 0.0(3) . . . . ? C6 C7 C11 C10 -178.2(2) . . . . ? N8 C9 C12 N13 3.0(3) . . . . ? C10 C9 C12 N13 -175.0(2) . . . . ? C9 C12 N13 C14 -178.9(2) . . . . ? C9 C12 N13 Gd1 -7.5(3) . . . . ? N8 Gd1 N13 C12 6.60(17) . . . . ? N23 Gd1 N13 C12 139.51(17) . . . . ? O1A Gd1 N13 C12 -80.82(18) . . . . ? N1 Gd1 N13 C12 35.5(2) . . . . ? O1C Gd1 N13 C12 82.92(18) . . . . ? O1B Gd1 N13 C12 -142.36(17) . . . . ? O2B Gd1 N13 C12 -114.38(18) . . . . ? N20 Gd1 N13 C12 162.26(19) . . . . ? O2A Gd1 N13 C12 -49.04(18) . . . . ? N1B Gd1 N13 C12 -129.87(17) . . . . ? N8 Gd1 N13 C14 178.41(18) . . . . ? N23 Gd1 N13 C14 -48.68(18) . . . . ? O1A Gd1 N13 C14 91.00(17) . . . . ? N1 Gd1 N13 C14 -152.70(15) . . . . ? O1C Gd1 N13 C14 -105.27(17) . . . . ? O1B Gd1 N13 C14 29.46(17) . . . . ? O2B Gd1 N13 C14 57.4(2) . . . . ? N20 Gd1 N13 C14 -25.92(15) . . . . ? O2A Gd1 N13 C14 122.77(16) . . . . ? N1B Gd1 N13 C14 41.95(18) . . . . ? C12 N13 C14 C15 16.3(4) . . . . ? Gd1 N13 C14 C15 -154.92(19) . . . . ? C12 N13 C14 C19 -164.0(2) . . . . ? Gd1 N13 C14 C19 24.7(3) . . . . ? N13 C14 C15 C16 179.7(2) . . . . ? C19 C14 C15 C16 0.1(3) . . . . ? C14 C15 C16 O34 -179.2(2) . . . . ? C14 C15 C16 C17 -0.7(4) . . . . ? O34 C16 C17 O36 0.6(3) . . . . ? C15 C16 C17 O36 -178.1(2) . . . . ? O34 C16 C17 C18 178.8(2) . . . . ? C15 C16 C17 C18 0.2(4) . . . . ? O36 C17 C18 C19 179.0(2) . . . . ? C16 C17 C18 C19 0.9(4) . . . . ? C17 C18 C19 N20 180.0(2) . . . . ? C17 C18 C19 C14 -1.5(3) . . . . ? N13 C14 C19 N20 0.0(3) . . . . ? C15 C14 C19 N20 179.7(2) . . . . ? N13 C14 C19 C18 -178.6(2) . . . . ? C15 C14 C19 C18 1.0(3) . . . . ? C18 C19 N20 C21 -13.2(4) . . . . ? C14 C19 N20 C21 168.2(2) . . . . ? C18 C19 N20 Gd1 154.33(19) . . . . ? C14 C19 N20 Gd1 -24.3(2) . . . . ? N8 Gd1 N20 C21 -139.30(17) . . . . ? N23 Gd1 N20 C21 -6.71(17) . . . . ? O1A Gd1 N20 C21 135.58(18) . . . . ? N1 Gd1 N20 C21 -36.2(2) . . . . ? N13 Gd1 N20 C21 -166.0(2) . . . . ? O1C Gd1 N20 C21 -86.93(18) . . . . ? O1B Gd1 N20 C21 78.28(18) . . . . ? O2B Gd1 N20 C21 53.24(19) . . . . ? O2A Gd1 N20 C21 122.35(19) . . . . ? N1B Gd1 N20 C21 67.15(18) . . . . ? N8 Gd1 N20 C19 52.32(18) . . . . ? N23 Gd1 N20 C19 -175.08(17) . . . . ? O1A Gd1 N20 C19 -32.79(17) . . . . ? N1 Gd1 N20 C19 155.46(14) . . . . ? N13 Gd1 N20 C19 25.67(15) . . . . ? O1C Gd1 N20 C19 104.70(16) . . . . ? O1B Gd1 N20 C19 -90.09(16) . . . . ? O2B Gd1 N20 C19 -115.13(15) . . . . ? O2A Gd1 N20 C19 -46.0(2) . . . . ? N1B Gd1 N20 C19 -101.22(16) . . . . ? C19 N20 C21 C22 175.4(2) . . . . ? Gd1 N20 C21 C22 7.7(3) . . . . ? N20 C21 C22 N23 -3.3(4) . . . . ? N20 C21 C22 C26 179.4(3) . . . . ? C21 C22 N23 C24 -176.2(2) . . . . ? C26 C22 N23 C24 1.6(3) . . . . ? C21 C22 N23 Gd1 -3.4(3) . . . . ? C26 C22 N23 Gd1 174.45(18) . . . . ? N8 Gd1 N23 C22 117.57(19) . . . . ? O1A Gd1 N23 C22 -72.3(2) . . . . ? N1 Gd1 N23 C22 163.7(2) . . . . ? N13 Gd1 N23 C22 27.0(2) . . . . ? O1C Gd1 N23 C22 82.87(19) . . . . ? O1B Gd1 N23 C22 -63.47(19) . . . . ? O2B Gd1 N23 C22 -115.44(19) . . . . ? N20 Gd1 N23 C22 4.98(18) . . . . ? O2A Gd1 N23 C22 -141.95(18) . . . . ? N1B Gd1 N23 C22 -89.29(19) . . . . ? N8 Gd1 N23 C24 -71.7(2) . . . . ? O1A Gd1 N23 C24 98.4(2) . . . . ? N1 Gd1 N23 C24 -25.5(2) . . . . ? N13 Gd1 N23 C24 -162.2(2) . . . . ? O1C Gd1 N23 C24 -106.4(2) . . . . ? O1B Gd1 N23 C24 107.3(2) . . . . ? O2B Gd1 N23 C24 55.3(2) . . . . ? N20 Gd1 N23 C24 175.7(2) . . . . ? O2A Gd1 N23 C24 28.8(2) . . . . ? N1B Gd1 N23 C24 81.4(2) . . . . ? C22 N23 C24 C27 -178.8(2) . . . . ? Gd1 N23 C24 C27 9.6(4) . . . . ? C22 N23 C24 C25 -1.3(3) . . . . ? Gd1 N23 C24 C25 -172.87(17) . . . . ? N23 C24 C25 C26 0.5(3) . . . . ? C27 C24 C25 C26 177.9(3) . . . . ? C24 C25 C26 C22 0.4(3) . . . . ? N23 C22 C26 C25 -1.3(3) . . . . ? C21 C22 C26 C25 176.3(3) . . . . ? N23 C24 C27 C2 10.6(4) . . . . ? C25 C24 C27 C2 -166.4(3) . . . . ? N23 C24 C27 C38 -170.1(2) . . . . ? C25 C24 C27 C38 12.8(4) . . . . ? N1 C2 C27 C24 5.5(4) . . . . ? C3 C2 C27 C24 -178.5(2) . . . . ? N1 C2 C27 C38 -173.8(2) . . . . ? C3 C2 C27 C38 2.2(4) . . . . ? C7 C6 C28 C33 123.5(3) . . . . ? C5 C6 C28 C33 -56.6(3) . . . . ? C7 C6 C28 C29 -58.0(3) . . . . ? C5 C6 C28 C29 121.8(3) . . . . ? C33 C28 C29 C30 2.2(4) . . . . ? C6 C28 C29 C30 -176.2(2) . . . . ? C28 C29 C30 C31 0.0(4) . . . . ? C29 C30 C31 C32 -1.8(4) . . . . ? C30 C31 C32 C33 1.4(4) . . . . ? C31 C32 C33 C28 0.8(4) . . . . ? C29 C28 C33 C32 -2.6(4) . . . . ? C6 C28 C33 C32 175.8(2) . . . . ? C15 C16 O34 C35 13.0(3) . . . . ? C17 C16 O34 C35 -165.6(2) . . . . ? C18 C17 O36 C37 -4.0(3) . . . . ? C16 C17 O36 C37 174.2(2) . . . . ? C24 C27 C38 C39 -119.6(3) . . . . ? C2 C27 C38 C39 59.7(3) . . . . ? C24 C27 C38 C43 62.5(3) . . . . ? C2 C27 C38 C43 -118.2(3) . . . . ? C43 C38 C39 C40 2.0(4) . . . . ? C27 C38 C39 C40 -175.9(3) . . . . ? C38 C39 C40 C41 -0.8(5) . . . . ? C39 C40 C41 C42 0.0(5) . . . . ? C40 C41 C42 C43 -0.3(4) . . . . ? C39 C38 C43 C42 -2.3(4) . . . . ? C27 C38 C43 C42 175.7(2) . . . . ? C41 C42 C43 C38 1.5(4) . . . . ? O3A N1A O1A Gd1 -179.9(2) . . . . ? O2A N1A O1A Gd1 1.7(3) . . . . ? N8 Gd1 O1A N1A 66.87(17) . . . . ? N23 Gd1 O1A N1A -106.41(18) . . . . ? N1 Gd1 O1A N1A 1.6(2) . . . . ? N13 Gd1 O1A N1A 135.04(18) . . . . ? O1C Gd1 O1A N1A 111.21(17) . . . . ? O1B Gd1 O1A N1A -115.73(18) . . . . ? O2B Gd1 O1A N1A -64.84(17) . . . . ? N20 Gd1 O1A N1A -171.40(16) . . . . ? O2A Gd1 O1A N1A -0.92(14) . . . . ? N1B Gd1 O1A N1A -88.99(17) . . . . ? O3A N1A O2A Gd1 -179.8(2) . . . . ? O1A N1A O2A Gd1 -1.5(2) . . . . ? N8 Gd1 O2A N1A -96.54(16) . . . . ? N23 Gd1 O2A N1A 129.25(15) . . . . ? O1A Gd1 O2A N1A 0.90(14) . . . . ? N1 Gd1 O2A N1A -176.88(17) . . . . ? N13 Gd1 O2A N1A -41.30(17) . . . . ? O1C Gd1 O2A N1A -120.95(16) . . . . ? O1B Gd1 O2A N1A 57.65(16) . . . . ? O2B Gd1 O2A N1A 100.88(17) . . . . ? N20 Gd1 O2A N1A 18.7(2) . . . . ? N1B Gd1 O2A N1A 76.85(16) . . . . ? N8 Gd1 N1B O3B -29.6(12) . . . . ? N23 Gd1 N1B O3B 179(100) . . . . ? O1A Gd1 N1B O3B 10.1(12) . . . . ? N1 Gd1 N1B O3B -110.8(12) . . . . ? N13 Gd1 N1B O3B 59.1(12) . . . . ? O1C Gd1 N1B O3B 165.0(11) . . . . ? O1B Gd1 N1B O3B 89.5(12) . . . . ? O2B Gd1 N1B O3B -98.6(12) . . . . ? N20 Gd1 N1B O3B 114.0(12) . . . . ? O2A Gd1 N1B O3B -39.2(12) . . . . ? N8 Gd1 N1B O1B -119.12(16) . . . . ? N23 Gd1 N1B O1B 89.59(16) . . . . ? O1A Gd1 N1B O1B -79.41(16) . . . . ? N1 Gd1 N1B O1B 159.63(15) . . . . ? N13 Gd1 N1B O1B -30.49(17) . . . . ? O1C Gd1 N1B O1B 75.45(19) . . . . ? O2B Gd1 N1B O1B 171.9(2) . . . . ? N20 Gd1 N1B O1B 24.45(15) . . . . ? O2A Gd1 N1B O1B -128.78(16) . . . . ? N8 Gd1 N1B O2B 69.01(18) . . . . ? N23 Gd1 N1B O2B -82.29(15) . . . . ? O1A Gd1 N1B O2B 108.72(15) . . . . ? N1 Gd1 N1B O2B -12.24(15) . . . . ? N13 Gd1 N1B O2B 157.64(14) . . . . ? O1C Gd1 N1B O2B -96.43(17) . . . . ? O1B Gd1 N1B O2B -171.9(2) . . . . ? N20 Gd1 N1B O2B -147.42(15) . . . . ? O2A Gd1 N1B O2B 59.35(15) . . . . ? O3B N1B O1B Gd1 -169.7(2) . . . . ? O2B N1B O1B Gd1 7.8(2) . . . . ? N8 Gd1 O1B N1B 95.19(17) . . . . ? N23 Gd1 O1B N1B -83.55(15) . . . . ? O1A Gd1 O1B N1B 90.56(16) . . . . ? N1 Gd1 O1B N1B -24.46(18) . . . . ? N13 Gd1 O1B N1B 153.76(15) . . . . ? O1C Gd1 O1B N1B -132.60(14) . . . . ? O2B Gd1 O1B N1B -4.49(13) . . . . ? N20 Gd1 O1B N1B -152.79(17) . . . . ? O2A Gd1 O1B N1B 48.83(16) . . . . ? O3B N1B O2B Gd1 169.7(2) . . . . ? O1B N1B O2B Gd1 -7.8(2) . . . . ? N8 Gd1 O2B N1B -132.24(14) . . . . ? N23 Gd1 O2B N1B 90.08(15) . . . . ? O1A Gd1 O2B N1B -64.65(15) . . . . ? N1 Gd1 O2B N1B 167.68(15) . . . . ? N13 Gd1 O2B N1B -32.88(19) . . . . ? O1C Gd1 O2B N1B 119.60(15) . . . . ? O1B Gd1 O2B N1B 4.47(13) . . . . ? N20 Gd1 O2B N1B 34.49(16) . . . . ? O2A Gd1 O2B N1B -111.98(16) . . . . ? N8 Gd1 O1C C2C -33.82(19) . . . . ? N23 Gd1 O1C C2C 122.4(2) . . . . ? O1A Gd1 O1C C2C -80.5(2) . . . . ? N1 Gd1 O1C C2C 45.2(2) . . . . ? N13 Gd1 O1C C2C -103.8(2) . . . . ? O1B Gd1 O1C C2C 171.83(18) . . . . ? O2B Gd1 O1C C2C 93.2(2) . . . . ? N20 Gd1 O1C C2C -169.1(2) . . . . ? O2A Gd1 O1C C2C -10.2(2) . . . . ? N1B Gd1 O1C C2C 136.53(19) . . . . ? 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 O1C H1C O34 0.76(3) 2.08(3) 2.791(3) 155(3) 3_556 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.379 _refine_diff_density_min -1.046 _refine_diff_density_rms 0.096