Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 _publ_contact_author_name 'Dr Jean-Pierre Costes' _publ_contact_author_address ; Laboratoire de Chimie de Coordination CNRS 205, route de Narbonne Toulouse 31077 FRANCE ; _publ_contact_author_phone '(33) 0561333152' _publ_contact_author_fax '(33) 0561553003' _publ_contact_author_email costes@lcctoul.lcc-toulouse.fr _publ_requested_coeditor_name ? _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Reaction of a Manganese(III)-Schiff Base Complex with Gadolinium nitrate: Synthesis, Structure and Magnetic Properties of a ionic species [LMn(H~2~O)~2~]~2~[Gd(NO~3~)~5~(MeOH)] (H~2~L = 1,3-bis ((3-methoxysalicylidene)amino)-2,2'-dimethylpropane). ; loop_ _publ_author_name _publ_author_address 'Costes, Jean-Pierre' ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; 'Dahan, Francoise' ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; 'Donnadieu, Bruno' ; Laboratoire de Chimie de Coordination du CNRS 205 Route de Narbonne 31077 Toulouse Cedex 4 France ; 'Fernandez-Garcia, Maria-Isabel ' ; Departamento de Quimica Universidad de Santiago de Compostela Santiago de Compostela E15782 Spain ; 'Rodriguez-Douton, Maria-Jesus' ; Departamento de Quimica Universidad de Santiago de Compostela Santiago de Compostela E15782 Spain ; data_mj5 _database_code_CSD 207872 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H52 Gd Mn2 N9 O28' _chemical_formula_weight 1362.03 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' Mn Mn 0.3368 0.7283 '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 Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.6348(4) _cell_length_b 25.2598(13) _cell_length_c 26.1515(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5043.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.794 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2748 _exptl_absorpt_coefficient_mu 1.896 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_process_details ; [Platon Program cf Spek, A.L. (1990) Acta Cryst A46, C34] ; _exptl_absorpt_correction_T_min 0.5276 _exptl_absorpt_correction_T_max 0.7741 _diffrn_ambient_temperature 180(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 'Oxford-Diffraction Xcalibur' _diffrn_measurement_method '\w,\f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45836 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_sigmaI/netI 0.0392 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 30.39 _reflns_number_total 14190 _reflns_number_gt 11988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CRYSALIS 169, Oxford-Diffraction, 2001' _computing_cell_refinement 'CRYSALISRED 169, Oxford-Diffraction, 2001' _computing_data_reduction 'CRYSALISRED 169, Oxford-Diffraction, 2001' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1996)' _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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.1136P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.003(4) _refine_ls_number_reflns 14190 _refine_ls_number_parameters 739 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0546 _refine_ls_wR_factor_gt 0.0536 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_restrained_S_all 0.973 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd Gd 0.651622(15) 0.513988(5) 0.229950(4) 0.01809(3) Uani 1 d . . . Mn1 Mn 0.50481(5) 0.725222(15) 0.563519(14) 0.01623(7) Uani 1 d . . . O1A O 0.4932(2) 0.79331(7) 0.53302(7) 0.0219(3) Uani 1 d . . . O2A O 0.4809(3) 0.69649(7) 0.49622(7) 0.0219(3) Uani 1 d . . . O3A O 0.5519(3) 0.86591(8) 0.46504(7) 0.0256(4) Uani 1 d . . . O4A O 0.5259(3) 0.69224(7) 0.39741(7) 0.0235(4) Uani 1 d . . . O5A O 0.2230(2) 0.71923(7) 0.57806(7) 0.0224(4) Uani 1 d . . . H51A H 0.183(4) 0.6868(8) 0.5634(11) 0.025 Uiso 1 d . . . H52A H 0.133(3) 0.7435(9) 0.5892(11) 0.025 Uiso 1 d . . . O6A O 0.7950(2) 0.72450(8) 0.55928(7) 0.0212(4) Uani 1 d . . . H61A H 0.862(4) 0.7565(8) 0.5546(11) 0.023 Uiso 1 d . . . H62A H 0.856(4) 0.7043(9) 0.5322(10) 0.023 Uiso 1 d . . . N1A N 0.5182(3) 0.76120(8) 0.63353(7) 0.0164(4) Uani 1 d . . . N2A N 0.5286(3) 0.64979(8) 0.59072(8) 0.0196(4) Uani 1 d . . . C1A C 0.5591(3) 0.83860(11) 0.55043(10) 0.0224(5) Uani 1 d . . . C2A C 0.5928(3) 0.87917(10) 0.51411(9) 0.0216(5) Uani 1 d . . . C3A C 0.6585(5) 0.92733(10) 0.53049(10) 0.0291(5) Uani 1 d . . . H3A H 0.6804 0.9545 0.5062 0.032 Uiso 1 calc R . . C4A C 0.6923(4) 0.93659(11) 0.58088(12) 0.0317(6) Uani 1 d . . . H4A H 0.7387 0.9699 0.5909 0.035 Uiso 1 calc R . . C5A C 0.6606(4) 0.89873(10) 0.61757(10) 0.0277(5) Uani 1 d . . . H5A H 0.6814 0.9059 0.6527 0.031 Uiso 1 calc R . . C6A C 0.5958(4) 0.84866(10) 0.60149(10) 0.0230(5) Uani 1 d . . . C7A C 0.5583(3) 0.81001(10) 0.64000(9) 0.0215(5) Uani 1 d . . . H7A H 0.5637 0.8220 0.6744 0.024 Uiso 1 calc R . . C8A C 0.4722(4) 0.73050(11) 0.67996(9) 0.0261(5) Uani 1 d . . . H8A H 0.3439 0.7247 0.6808 0.029 Uiso 1 calc R . . H8B H 0.5045 0.7512 0.7107 0.029 Uiso 1 calc R . . C9A C 0.5649(4) 0.67725(11) 0.68161(10) 0.0268(5) Uani 1 d . . . H9A H 0.6900 0.6827 0.6732 0.029 Uiso 1 calc R . . H9B H 0.5587 0.6632 0.7169 0.029 Uiso 1 calc R . . C10A C 0.4909(4) 0.63699(11) 0.64599(10) 0.0264(5) Uani 1 d . . . H10A H 0.3626 0.6349 0.6510 0.029 Uiso 1 calc R . . H10B H 0.5411 0.6019 0.6543 0.029 Uiso 1 calc R . . C11A C 0.5565(3) 0.65402(9) 0.47846(9) 0.0189(4) Uani 1 d . . . C12A C 0.5818(3) 0.64886(10) 0.42548(10) 0.0215(5) Uani 1 d . . . C13A C 0.6571(4) 0.60457(10) 0.40323(11) 0.0285(5) Uani 1 d . . . H13A H 0.6724 0.6026 0.3672 0.031 Uiso 1 calc R . . C14A C 0.7094(4) 0.56343(11) 0.43434(12) 0.0297(6) Uani 1 d . . . H14A H 0.7644 0.5334 0.4195 0.033 Uiso 1 calc R . . C15A C 0.6837(4) 0.56497(10) 0.48624(10) 0.0249(5) Uani 1 d . . . H15A H 0.7147 0.5353 0.5067 0.027 Uiso 1 calc R . . C16A C 0.6102(3) 0.61110(10) 0.50962(9) 0.0198(5) Uani 1 d . . . C17A C 0.5824(4) 0.61076(10) 0.56303(10) 0.0255(5) Uani 1 d . . . H17A H 0.6057 0.5785 0.5803 0.028 Uiso 1 calc R . . C18A C 0.5702(5) 0.90612(12) 0.42655(12) 0.0351(6) Uani 1 d . . . H18A H 0.4720 0.9310 0.4290 0.039 Uiso 1 calc R . . H18B H 0.5706 0.8896 0.3926 0.039 Uiso 1 calc R . . H18C H 0.6805 0.9252 0.4318 0.039 Uiso 1 calc R . . C19A C 0.5297(4) 0.68939(13) 0.34215(10) 0.0332(6) Uani 1 d . . . H19A H 0.6514 0.6872 0.3305 0.036 Uiso 1 calc R . . H19B H 0.4746 0.7211 0.3278 0.036 Uiso 1 calc R . . H19C H 0.4655 0.6579 0.3308 0.036 Uiso 1 calc R . . Mn2 Mn 0.42617(5) 0.316177(14) 0.524536(13) 0.01481(6) Uani 1 d . . . O1B O 0.4473(2) 0.28447(6) 0.45998(6) 0.0155(3) Uani 1 d . . . O2B O 0.4491(2) 0.24713(7) 0.55277(6) 0.0192(3) Uani 1 d . . . O3B O 0.4206(3) 0.21109(7) 0.39122(7) 0.0227(3) Uani 1 d . . . O4B O 0.3913(3) 0.14491(8) 0.55925(8) 0.0274(4) Uani 1 d . . . O5B O 0.7107(2) 0.33194(8) 0.53002(7) 0.0228(4) Uani 1 d . . . H51B H 0.780(4) 0.3315(13) 0.5602(7) 0.025 Uiso 1 d . . . H52B H 0.769(4) 0.3339(13) 0.4975(7) 0.025 Uiso 1 d . . . O6B O 0.1359(2) 0.31184(7) 0.52248(6) 0.0201(3) Uani 1 d . . . H61B H 0.079(4) 0.3016(12) 0.4914(7) 0.022 Uiso 1 d . . . H62B H 0.072(4) 0.2939(12) 0.5482(8) 0.022 Uiso 1 d . . . N1B N 0.3975(3) 0.38713(8) 0.48855(8) 0.0187(4) Uani 1 d . . . N2B N 0.4069(3) 0.34612(8) 0.59617(8) 0.0186(4) Uani 1 d . . . C1B C 0.3794(3) 0.29905(10) 0.41552(8) 0.0185(5) Uani 1 d . . . C2B C 0.3630(3) 0.26066(9) 0.37676(8) 0.0181(4) Uani 1 d . . . C3B C 0.2975(4) 0.27351(12) 0.32985(10) 0.0281(6) Uani 1 d . . . H3B H 0.2861 0.2471 0.3043 0.031 Uiso 1 calc R . . C4B C 0.2474(4) 0.32543(12) 0.31950(10) 0.0302(6) Uani 1 d . . . H4B H 0.2040 0.3343 0.2865 0.033 Uiso 1 calc R . . C5B C 0.2599(4) 0.36365(11) 0.35615(11) 0.0265(5) Uani 1 d . . . H5B H 0.2261 0.3990 0.3488 0.029 Uiso 1 calc R . . C6B C 0.3228(3) 0.35027(9) 0.40464(8) 0.0173(4) Uani 1 d . . . C7B C 0.3461(4) 0.39203(9) 0.44192(8) 0.0185(4) Uani 1 d . . . H7B H 0.3206 0.4270 0.4307 0.020 Uiso 1 calc R . . C8B C 0.4306(4) 0.43764(10) 0.51626(10) 0.0263(5) Uani 1 d . . . H8C H 0.3838 0.4673 0.4957 0.029 Uiso 1 calc R . . H8D H 0.5587 0.4428 0.5195 0.029 Uiso 1 calc R . . C9B C 0.3494(5) 0.43953(10) 0.56880(11) 0.0304(5) Uani 1 d . . . H9C H 0.3554 0.4762 0.5821 0.033 Uiso 1 calc R . . H9D H 0.2244 0.4294 0.5664 0.033 Uiso 1 calc R . . C10B C 0.4406(4) 0.40318(11) 0.60518(11) 0.0296(6) Uani 1 d . . . H10C H 0.5683 0.4096 0.6029 0.033 Uiso 1 calc R . . H10D H 0.4034 0.4121 0.6404 0.033 Uiso 1 calc R . . C11B C 0.3816(3) 0.22897(10) 0.59653(9) 0.0183(4) Uani 1 d . . . C12B C 0.3493(4) 0.17334(10) 0.60172(9) 0.0230(4) Uani 1 d . . . C13B C 0.2801(4) 0.15401(12) 0.64636(11) 0.0292(6) Uani 1 d . . . H13B H 0.2562 0.1172 0.6494 0.032 Uiso 1 calc R . . C14B C 0.2448(4) 0.18737(12) 0.68686(11) 0.0306(6) Uani 1 d . . . H14B H 0.1944 0.1733 0.7172 0.034 Uiso 1 calc R . . C15B C 0.2814(4) 0.24071(12) 0.68405(10) 0.0283(5) Uani 1 d . . . H15B H 0.2635 0.2628 0.7130 0.031 Uiso 1 calc R . . C16B C 0.3450(4) 0.26229(10) 0.63842(9) 0.0260(5) Uani 1 d . . . C17B C 0.3736(4) 0.31834(11) 0.63600(9) 0.0242(5) Uani 1 d . . . H17B H 0.3672 0.3370 0.6675 0.027 Uiso 1 calc R . . C18B C 0.4188(5) 0.17078(12) 0.35278(13) 0.0375(7) Uani 1 d . . . H18D H 0.2996 0.1668 0.3394 0.041 Uiso 1 calc R . . H18E H 0.4575 0.1372 0.3677 0.041 Uiso 1 calc R . . H18F H 0.4979 0.1808 0.3249 0.041 Uiso 1 calc R . . C19B C 0.3771(4) 0.08775(12) 0.56153(12) 0.0345(7) Uani 1 d . . . H19D H 0.4594 0.0740 0.5870 0.038 Uiso 1 calc R . . H19E H 0.4047 0.0727 0.5279 0.038 Uiso 1 calc R . . H19F H 0.2574 0.0779 0.5712 0.038 Uiso 1 calc R . . O1C O 0.8077(3) 0.58672(8) 0.28425(7) 0.0268(4) Uani 1 d . . . O2C O 0.8261(3) 0.59092(7) 0.20203(6) 0.0213(3) Uani 1 d . . . N1C N 0.8352(3) 0.61489(9) 0.24578(8) 0.0221(4) Uani 1 d . . . O3C O 0.8632(3) 0.66269(7) 0.24880(8) 0.0273(4) Uani 1 d . . . O4C O 0.6722(3) 0.41526(7) 0.23311(10) 0.0392(5) Uani 1 d . . . O5C O 0.4419(3) 0.44532(7) 0.19342(8) 0.0296(4) Uani 1 d . . . N2C N 0.5236(3) 0.40640(9) 0.20899(10) 0.0269(5) Uani 1 d . . . O6C O 0.4757(3) 0.36056(9) 0.20119(9) 0.0407(6) Uani 1 d . . . O7C O 0.7616(3) 0.49306(8) 0.14102(8) 0.0294(4) Uani 1 d . . . O8C O 0.5367(3) 0.54479(7) 0.14430(7) 0.0265(4) Uani 1 d . . . N3C N 0.6488(3) 0.52178(8) 0.11758(7) 0.0251(4) Uani 1 d . . . O9C O 0.6530(4) 0.52678(8) 0.07108(7) 0.0366(5) Uani 1 d . . . O10C O 0.4465(3) 0.49277(10) 0.30083(7) 0.0374(5) Uani 1 d . . . O11C O 0.7185(2) 0.48472(10) 0.32089(7) 0.0285(4) Uani 1 d . . . N4C N 0.5573(3) 0.48247(10) 0.33414(7) 0.0219(4) Uani 1 d . . . O12C O 0.5184(3) 0.46921(9) 0.37801(7) 0.0338(5) Uani 1 d . . . O13C O 0.4825(3) 0.59372(8) 0.24826(9) 0.0322(5) Uani 1 d . . . O14C O 0.2771(3) 0.54336(9) 0.22027(8) 0.0350(5) Uani 1 d . . . N5C N 0.3215(3) 0.58732(9) 0.23962(8) 0.0225(4) Uani 1 d . . . O15C O 0.2130(3) 0.62254(10) 0.24910(8) 0.0364(5) Uani 1 d . . . O16C O 0.9583(2) 0.48863(8) 0.23374(7) 0.0256(3) Uani 1 d . . . H16C H 1.017(4) 0.5187(9) 0.2286(13) 0.028 Uiso 1 d . . . C1C C 1.0450(4) 0.45283(12) 0.26839(13) 0.0333(6) Uani 1 d . . . H1A H 1.0775 0.4718 0.2997 0.037 Uiso 1 calc R . . H1B H 1.1507 0.4387 0.2521 0.037 Uiso 1 calc R . . H1C H 0.9659 0.4236 0.2770 0.037 Uiso 1 calc R . . 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 Gd 0.01775(5) 0.01849(5) 0.01803(4) 0.00077(4) 0.00008(4) 0.00114(4) Mn1 0.01663(17) 0.01623(16) 0.01582(15) 0.00001(12) 0.00009(13) 0.00120(13) O1A 0.0221(9) 0.0152(8) 0.0286(9) 0.0002(6) -0.0050(7) -0.0010(6) O2A 0.0289(9) 0.0155(8) 0.0213(8) -0.0003(6) -0.0048(7) 0.0021(7) O3A 0.0344(11) 0.0217(9) 0.0207(8) 0.0035(7) 0.0004(7) 0.0039(7) O4A 0.0263(10) 0.0255(9) 0.0186(8) -0.0002(7) -0.0001(7) -0.0035(7) O5A 0.0176(8) 0.0189(8) 0.0306(9) -0.0012(7) 0.0052(7) 0.0010(7) O6A 0.0152(8) 0.0258(9) 0.0228(8) -0.0015(7) 0.0065(6) 0.0040(6) N1A 0.0158(9) 0.0164(9) 0.0171(8) -0.0042(7) -0.0026(7) 0.0011(7) N2A 0.0165(10) 0.0137(9) 0.0287(10) 0.0006(7) 0.0012(8) -0.0016(7) C1A 0.0180(11) 0.0260(13) 0.0233(11) -0.0037(9) 0.0026(9) 0.0027(9) C2A 0.0215(11) 0.0214(12) 0.0218(11) 0.0000(9) 0.0007(9) -0.0013(9) C3A 0.0361(14) 0.0239(12) 0.0273(11) 0.0026(9) 0.0015(13) -0.0010(12) C4A 0.0372(17) 0.0184(12) 0.0396(15) -0.0048(10) 0.0019(12) -0.0014(10) C5A 0.0271(13) 0.0246(12) 0.0314(12) -0.0074(9) -0.0067(12) -0.0026(11) C6A 0.0252(12) 0.0216(12) 0.0223(11) -0.0002(9) -0.0031(9) 0.0004(9) C7A 0.0191(11) 0.0310(13) 0.0145(9) -0.0073(9) -0.0016(8) -0.0043(9) C8A 0.0340(14) 0.0262(13) 0.0180(10) -0.0006(9) 0.0003(10) 0.0112(10) C9A 0.0328(14) 0.0264(13) 0.0212(11) 0.0039(9) 0.0006(10) 0.0022(10) C10A 0.0303(14) 0.0214(12) 0.0276(12) 0.0033(9) 0.0062(11) 0.0003(10) C11A 0.0199(11) 0.0191(11) 0.0176(10) -0.0057(8) -0.0004(8) -0.0016(8) C12A 0.0179(11) 0.0198(11) 0.0269(11) -0.0033(9) 0.0003(9) -0.0029(8) C13A 0.0235(12) 0.0278(13) 0.0342(12) -0.0069(10) 0.0050(12) 0.0005(11) C14A 0.0328(14) 0.0171(12) 0.0393(14) -0.0060(10) -0.0056(12) 0.0073(10) C15A 0.0285(14) 0.0203(12) 0.0260(11) -0.0055(9) 0.0040(10) -0.0070(9) C16A 0.0171(12) 0.0227(12) 0.0195(10) -0.0030(8) 0.0002(8) -0.0014(8) C17A 0.0281(13) 0.0188(12) 0.0296(12) 0.0017(9) -0.0059(11) 0.0006(9) C18A 0.0406(17) 0.0283(15) 0.0362(15) 0.0144(12) 0.0036(13) 0.0009(12) C19A 0.0381(17) 0.0403(17) 0.0211(12) -0.0054(11) 0.0068(11) -0.0007(13) Mn2 0.01528(15) 0.01374(15) 0.01540(14) 0.00109(12) -0.00043(12) -0.00088(12) O1B 0.0185(8) 0.0153(8) 0.0127(7) 0.0021(5) 0.0014(6) -0.0017(6) O2B 0.0193(8) 0.0153(8) 0.0228(8) 0.0039(6) 0.0062(6) 0.0027(6) O3B 0.0280(9) 0.0183(8) 0.0217(8) 0.0013(6) -0.0014(7) 0.0008(7) O4B 0.0289(11) 0.0210(9) 0.0324(9) 0.0078(7) -0.0031(8) 0.0022(7) O5B 0.0172(8) 0.0333(10) 0.0180(7) 0.0040(7) 0.0042(6) 0.0015(7) O6B 0.0121(7) 0.0283(9) 0.0199(7) 0.0015(6) -0.0025(7) 0.0011(7) N1B 0.0207(10) 0.0107(9) 0.0246(9) -0.0002(7) 0.0030(7) 0.0015(6) N2B 0.0158(9) 0.0216(10) 0.0184(9) -0.0018(7) -0.0018(7) -0.0029(7) C1B 0.0196(12) 0.0266(12) 0.0091(8) -0.0044(8) -0.0043(8) -0.0009(8) C2B 0.0175(10) 0.0196(10) 0.0172(9) -0.0014(7) -0.0015(9) 0.0021(9) C3B 0.0266(13) 0.0334(14) 0.0243(11) -0.0053(10) -0.0111(10) 0.0000(10) C4B 0.0345(15) 0.0355(15) 0.0207(11) 0.0094(10) -0.0068(11) -0.0040(12) C5B 0.0230(13) 0.0249(13) 0.0315(13) 0.0081(10) -0.0005(10) 0.0037(10) C6B 0.0158(11) 0.0214(11) 0.0147(8) 0.0028(7) 0.0072(8) 0.0038(8) C7B 0.0163(9) 0.0200(10) 0.0193(9) 0.0009(7) 0.0032(9) 0.0023(9) C8B 0.0300(13) 0.0199(12) 0.0290(12) -0.0027(9) -0.0043(11) -0.0041(10) C9B 0.0363(14) 0.0232(12) 0.0319(12) -0.0026(9) -0.0008(14) 0.0007(12) C10B 0.0338(15) 0.0292(14) 0.0258(12) 0.0003(10) -0.0031(11) -0.0054(11) C11B 0.0133(11) 0.0196(11) 0.0220(10) 0.0055(8) -0.0027(8) -0.0018(8) C12B 0.0207(11) 0.0266(11) 0.0216(10) 0.0034(8) -0.0072(10) -0.0034(10) C13B 0.0299(13) 0.0263(13) 0.0315(13) 0.0142(10) -0.0027(11) -0.0066(10) C14B 0.0205(12) 0.0402(16) 0.0309(13) 0.0155(11) 0.0069(10) -0.0046(11) C15B 0.0233(12) 0.0413(15) 0.0202(11) 0.0001(10) 0.0007(10) 0.0018(11) C16B 0.0251(11) 0.0315(12) 0.0215(10) 0.0027(9) -0.0007(11) 0.0001(11) C17B 0.0241(13) 0.0318(13) 0.0166(9) 0.0004(9) -0.0016(9) 0.0007(10) C18B 0.0425(18) 0.0269(15) 0.0430(17) -0.0047(12) -0.0037(14) -0.0015(12) C19B 0.0371(18) 0.0317(15) 0.0349(14) 0.0128(11) -0.0022(12) -0.0001(12) O1C 0.0247(10) 0.0375(11) 0.0183(8) -0.0034(7) 0.0083(6) -0.0026(7) O2C 0.0228(9) 0.0195(8) 0.0216(7) -0.0073(6) 0.0053(7) -0.0010(7) N1C 0.0109(9) 0.0306(11) 0.0250(9) -0.0026(8) 0.0010(8) -0.0006(8) O3C 0.0242(9) 0.0185(8) 0.0393(9) -0.0062(7) -0.0003(8) -0.0005(7) O4C 0.0414(12) 0.0172(8) 0.0590(13) 0.0024(9) -0.0191(13) 0.0138(8) O5C 0.0318(11) 0.0152(9) 0.0419(11) 0.0018(8) -0.0109(9) 0.0071(7) N2C 0.0229(11) 0.0179(10) 0.0400(12) -0.0018(9) -0.0007(9) 0.0046(8) O6C 0.0477(14) 0.0237(10) 0.0508(13) -0.0007(9) -0.0135(11) -0.0107(9) O7C 0.0326(10) 0.0251(10) 0.0305(9) -0.0012(8) 0.0072(8) 0.0014(8) O8C 0.0327(10) 0.0199(9) 0.0268(9) -0.0018(7) -0.0025(8) 0.0019(7) N3C 0.0300(10) 0.0267(11) 0.0184(8) 0.0053(7) 0.0006(9) -0.0089(10) O9C 0.0455(12) 0.0436(12) 0.0207(8) 0.0016(7) -0.0009(10) -0.0014(11) O10C 0.0287(10) 0.0596(15) 0.0238(9) 0.0130(9) -0.0029(8) -0.0083(10) O11C 0.0175(8) 0.0399(11) 0.0281(9) 0.0102(9) 0.0037(7) 0.0096(8) N4C 0.0214(10) 0.0251(10) 0.0192(8) -0.0008(8) 0.0016(7) 0.0029(9) O12C 0.0348(11) 0.0423(12) 0.0242(9) 0.0042(8) 0.0069(8) -0.0053(9) O13C 0.0198(9) 0.0285(10) 0.0484(12) -0.0107(9) 0.0032(8) 0.0076(7) O14C 0.0313(10) 0.0375(12) 0.0360(11) -0.0106(9) 0.0089(9) -0.0078(9) N5C 0.0168(10) 0.0261(10) 0.0245(10) -0.0034(7) 0.0087(8) 0.0037(7) O15C 0.0286(11) 0.0482(13) 0.0325(10) -0.0033(9) 0.0075(8) 0.0142(9) O16C 0.0222(8) 0.0260(8) 0.0285(8) 0.0074(9) -0.0003(7) 0.0095(7) C1C 0.0221(12) 0.0397(15) 0.0381(14) 0.0183(13) -0.0057(12) 0.0073(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 Gd O16C 2.4297(17) . ? Gd O13C 2.4399(19) . ? Gd O2C 2.4664(18) . ? Gd O10C 2.485(2) . ? Gd O4C 2.5002(18) . ? Gd O8C 2.5284(19) . ? Gd O7C 2.5285(19) . ? Gd O11C 2.5425(18) . ? Gd O5C 2.546(2) . ? Gd O1C 2.610(2) . ? Mn1 O1A 1.8979(18) . ? Mn1 O2A 1.9126(18) . ? Mn1 N2A 2.042(2) . ? Mn1 N1A 2.0467(19) . ? Mn1 O5A 2.1905(19) . ? Mn1 O6A 2.2184(18) . ? O1A C1A 1.330(3) . ? O2A C11A 1.304(3) . ? O3A C2A 1.363(3) . ? O3A C18A 1.437(3) . ? O4A C12A 1.386(3) . ? O4A C19A 1.447(3) . ? O5A H51A 0.95(2) . ? O5A H52A 0.97(3) . ? O6A H61A 0.97(2) . ? O6A H62A 0.99(3) . ? N1A C7A 1.282(3) . ? N1A C8A 1.483(3) . ? N2A C17A 1.290(3) . ? N2A C10A 1.509(3) . ? C1A C6A 1.388(3) . ? C1A C2A 1.421(4) . ? C2A C3A 1.384(4) . ? C3A C4A 1.363(4) . ? C3A H3A 0.9500 . ? C4A C5A 1.376(4) . ? C4A H4A 0.9500 . ? C5A C6A 1.421(4) . ? C5A H5A 0.9500 . ? C6A C7A 1.432(4) . ? C7A H7A 0.9500 . ? C8A C9A 1.521(4) . ? C8A H8A 0.9900 . ? C8A H8B 0.9900 . ? C9A C10A 1.490(4) . ? C9A H9A 0.9900 . ? C9A H9B 0.9900 . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C11A C12A 1.405(3) . ? C11A C16A 1.417(3) . ? C12A C13A 1.386(4) . ? C13A C14A 1.379(4) . ? C13A H13A 0.9500 . ? C14A C15A 1.372(4) . ? C14A H14A 0.9500 . ? C15A C16A 1.430(3) . ? C15A H15A 0.9500 . ? C16A C17A 1.413(4) . ? C17A H17A 0.9500 . ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? Mn2 O1B 1.8755(16) . ? Mn2 O2B 1.9022(17) . ? Mn2 N2B 2.026(2) . ? Mn2 N1B 2.036(2) . ? Mn2 O5B 2.2129(19) . ? Mn2 O6B 2.2193(19) . ? O1B C1B 1.325(3) . ? O2B C11B 1.336(3) . ? O3B C2B 1.380(3) . ? O3B C18B 1.431(4) . ? O4B C12B 1.361(3) . ? O4B C19B 1.449(4) . ? O5B H51B 0.95(2) . ? O5B H52B 0.96(2) . ? O6B H61B 0.96(2) . ? O6B H62B 0.94(3) . ? N1B C7B 1.287(3) . ? N1B C8B 1.489(3) . ? N2B C17B 1.281(3) . ? N2B C10B 1.483(4) . ? C1B C6B 1.393(3) . ? C1B C2B 1.408(3) . ? C2B C3B 1.364(3) . ? C3B C4B 1.393(4) . ? C3B H3B 0.9500 . ? C4B C5B 1.364(4) . ? C4B H4B 0.9500 . ? C5B C6B 1.398(3) . ? C5B H5B 0.9500 . ? C6B C7B 1.447(3) . ? C7B H7B 0.9500 . ? C8B C9B 1.508(4) . ? C8B H8C 0.9900 . ? C8B H8D 0.9900 . ? C9B C10B 1.494(4) . ? C9B H9C 0.9900 . ? C9B H9D 0.9900 . ? C10B H10C 0.9900 . ? C10B H10D 0.9900 . ? C11B C16B 1.410(3) . ? C11B C12B 1.433(3) . ? C12B C13B 1.371(4) . ? C13B C14B 1.380(5) . ? C13B H13B 0.9500 . ? C14B C15B 1.378(4) . ? C14B H14B 0.9500 . ? C15B C16B 1.399(4) . ? C15B H15B 0.9500 . ? C16B C17B 1.434(4) . ? C17B H17B 0.9500 . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? O1C N1C 1.250(3) . ? O2C N1C 1.296(2) . ? N1C O3C 1.229(3) . ? O4C N2C 1.317(3) . ? O5C N2C 1.233(3) . ? N2C O6C 1.231(3) . ? O7C N3C 1.282(3) . ? O8C N3C 1.249(3) . ? N3C O9C 1.223(3) . ? O10C N4C 1.242(3) . ? O11C N4C 1.280(3) . ? N4C O12C 1.232(3) . ? O13C N5C 1.260(3) . ? O14C N5C 1.267(3) . ? N5C O15C 1.241(3) . ? O16C C1C 1.441(3) . ? O16C H16C 0.89(3) . ? C1C H1A 0.9800 . ? C1C H1B 0.9800 . ? C1C H1C 0.9800 . ? 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 O16C Gd O13C 136.03(7) . . ? O16C Gd O2C 72.50(6) . . ? O13C Gd O2C 72.16(7) . . ? O16C Gd O10C 121.34(7) . . ? O13C Gd O10C 72.43(8) . . ? O2C Gd O10C 136.97(7) . . ? O16C Gd O4C 71.04(7) . . ? O13C Gd O4C 148.23(8) . . ? O2C Gd O4C 139.61(7) . . ? O10C Gd O4C 78.46(9) . . ? O16C Gd O8C 116.86(6) . . ? O13C Gd O8C 74.70(7) . . ? O2C Gd O8C 71.50(6) . . ? O10C Gd O8C 120.56(7) . . ? O4C Gd O8C 110.98(7) . . ? O16C Gd O7C 70.27(7) . . ? O13C Gd O7C 121.93(7) . . ? O2C Gd O7C 73.33(6) . . ? O10C Gd O7C 148.24(7) . . ? O4C Gd O7C 78.52(8) . . ? O8C Gd O7C 50.56(7) . . ? O16C Gd O11C 72.03(6) . . ? O13C Gd O11C 99.37(7) . . ? O2C Gd O11C 113.42(7) . . ? O10C Gd O11C 50.67(6) . . ? O4C Gd O11C 70.52(8) . . ? O8C Gd O11C 171.10(6) . . ? O7C Gd O11C 137.13(6) . . ? O16C Gd O5C 116.21(7) . . ? O13C Gd O5C 107.64(7) . . ? O2C Gd O5C 139.92(6) . . ? O10C Gd O5C 74.73(7) . . ? O4C Gd O5C 51.13(7) . . ? O8C Gd O5C 70.07(6) . . ? O7C Gd O5C 73.82(7) . . ? O11C Gd O5C 106.21(7) . . ? O16C Gd O1C 73.94(7) . . ? O13C Gd O1C 63.50(7) . . ? O2C Gd O1C 50.20(6) . . ? O10C Gd O1C 91.93(7) . . ? O4C Gd O1C 130.96(7) . . ? O8C Gd O1C 115.08(6) . . ? O7C Gd O1C 119.73(6) . . ? O11C Gd O1C 66.67(7) . . ? O5C Gd O1C 166.08(6) . . ? O1A Mn1 O2A 87.29(8) . . ? O1A Mn1 N2A 174.97(9) . . ? O2A Mn1 N2A 88.57(8) . . ? O1A Mn1 N1A 88.62(8) . . ? O2A Mn1 N1A 175.24(8) . . ? N2A Mn1 N1A 95.64(8) . . ? O1A Mn1 O5A 95.15(8) . . ? O2A Mn1 O5A 92.28(8) . . ? N2A Mn1 O5A 87.86(8) . . ? N1A Mn1 O5A 85.66(8) . . ? O1A Mn1 O6A 91.89(8) . . ? O2A Mn1 O6A 92.65(8) . . ? N2A Mn1 O6A 85.45(8) . . ? N1A Mn1 O6A 89.92(8) . . ? O5A Mn1 O6A 171.59(7) . . ? C1A O1A Mn1 128.17(17) . . ? C11A O2A Mn1 126.71(16) . . ? C2A O3A C18A 117.6(2) . . ? C12A O4A C19A 118.9(2) . . ? Mn1 O5A H51A 107(2) . . ? Mn1 O5A H52A 135(2) . . ? H51A O5A H52A 116(2) . . ? Mn1 O6A H61A 122(2) . . ? Mn1 O6A H62A 121(2) . . ? H61A O6A H62A 95(2) . . ? C7A N1A C8A 116.8(2) . . ? C7A N1A Mn1 123.87(17) . . ? C8A N1A Mn1 119.24(16) . . ? C17A N2A C10A 115.8(2) . . ? C17A N2A Mn1 123.08(18) . . ? C10A N2A Mn1 121.12(16) . . ? O1A C1A C6A 124.3(2) . . ? O1A C1A C2A 117.4(2) . . ? C6A C1A C2A 118.3(2) . . ? O3A C2A C3A 126.2(2) . . ? O3A C2A C1A 114.3(2) . . ? C3A C2A C1A 119.5(2) . . ? C4A C3A C2A 121.2(3) . . ? C4A C3A H3A 119.4 . . ? C2A C3A H3A 119.4 . . ? C3A C4A C5A 121.4(3) . . ? C3A C4A H4A 119.3 . . ? C5A C4A H4A 119.3 . . ? C4A C5A C6A 118.3(2) . . ? C4A C5A H5A 120.9 . . ? C6A C5A H5A 120.9 . . ? C1A C6A C5A 121.2(2) . . ? C1A C6A C7A 120.8(2) . . ? C5A C6A C7A 117.9(2) . . ? N1A C7A C6A 127.7(2) . . ? N1A C7A H7A 116.2 . . ? C6A C7A H7A 116.2 . . ? N1A C8A C9A 112.1(2) . . ? N1A C8A H8A 109.2 . . ? C9A C8A H8A 109.2 . . ? N1A C8A H8B 109.2 . . ? C9A C8A H8B 109.2 . . ? H8A C8A H8B 107.9 . . ? C10A C9A C8A 114.2(2) . . ? C10A C9A H9A 108.7 . . ? C8A C9A H9A 108.7 . . ? C10A C9A H9B 108.7 . . ? C8A C9A H9B 108.7 . . ? H9A C9A H9B 107.6 . . ? C9A C10A N2A 112.3(2) . . ? C9A C10A H10A 109.1 . . ? N2A C10A H10A 109.1 . . ? C9A C10A H10B 109.1 . . ? N2A C10A H10B 109.1 . . ? H10A C10A H10B 107.9 . . ? O2A C11A C12A 119.2(2) . . ? O2A C11A C16A 123.6(2) . . ? C12A C11A C16A 117.2(2) . . ? O4A C12A C13A 122.9(2) . . ? O4A C12A C11A 114.0(2) . . ? C13A C12A C11A 123.1(2) . . ? C14A C13A C12A 118.7(3) . . ? C14A C13A H13A 120.6 . . ? C12A C13A H13A 120.6 . . ? C15A C14A C13A 121.4(3) . . ? C15A C14A H14A 119.3 . . ? C13A C14A H14A 119.3 . . ? C14A C15A C16A 120.1(2) . . ? C14A C15A H15A 119.9 . . ? C16A C15A H15A 119.9 . . ? C17A C16A C11A 122.0(2) . . ? C17A C16A C15A 118.5(2) . . ? C11A C16A C15A 119.4(2) . . ? N2A C17A C16A 126.7(2) . . ? N2A C17A H17A 116.6 . . ? C16A C17A H17A 116.6 . . ? O3A C18A H18A 109.5 . . ? O3A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? O3A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? O4A C19A H19A 109.5 . . ? O4A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? O4A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? O1B Mn2 O2B 87.13(7) . . ? O1B Mn2 N2B 176.52(8) . . ? O2B Mn2 N2B 89.43(8) . . ? O1B Mn2 N1B 88.23(8) . . ? O2B Mn2 N1B 175.18(8) . . ? N2B Mn2 N1B 95.22(8) . . ? O1B Mn2 O5B 92.91(7) . . ? O2B Mn2 O5B 92.84(8) . . ? N2B Mn2 O5B 86.79(8) . . ? N1B Mn2 O5B 88.69(8) . . ? O1B Mn2 O6B 92.47(7) . . ? O2B Mn2 O6B 93.21(7) . . ? N2B Mn2 O6B 88.19(7) . . ? N1B Mn2 O6B 85.69(8) . . ? O5B Mn2 O6B 172.10(7) . . ? C1B O1B Mn2 129.60(15) . . ? C11B O2B Mn2 127.71(15) . . ? C2B O3B C18B 116.7(2) . . ? C12B O4B C19B 118.3(2) . . ? Mn2 O5B H51B 127(2) . . ? Mn2 O5B H52B 114(2) . . ? H51B O5B H52B 118(2) . . ? Mn2 O6B H61B 119(2) . . ? Mn2 O6B H62B 121(2) . . ? H61B O6B H62B 104(2) . . ? C7B N1B C8B 115.5(2) . . ? C7B N1B Mn2 123.75(17) . . ? C8B N1B Mn2 120.74(16) . . ? C17B N2B C10B 115.9(2) . . ? C17B N2B Mn2 124.17(18) . . ? C10B N2B Mn2 119.82(17) . . ? O1B C1B C6B 123.9(2) . . ? O1B C1B C2B 118.3(2) . . ? C6B C1B C2B 117.7(2) . . ? C3B C2B O3B 125.4(2) . . ? C3B C2B C1B 121.1(2) . . ? O3B C2B C1B 113.5(2) . . ? C2B C3B C4B 120.0(2) . . ? C2B C3B H3B 120.0 . . ? C4B C3B H3B 120.0 . . ? C5B C4B C3B 120.7(2) . . ? C5B C4B H4B 119.6 . . ? C3B C4B H4B 119.6 . . ? C4B C5B C6B 119.4(2) . . ? C4B C5B H5B 120.3 . . ? C6B C5B H5B 120.3 . . ? C1B C6B C5B 121.1(2) . . ? C1B C6B C7B 120.1(2) . . ? C5B C6B C7B 118.5(2) . . ? N1B C7B C6B 127.3(2) . . ? N1B C7B H7B 116.4 . . ? C6B C7B H7B 116.4 . . ? N1B C8B C9B 113.6(2) . . ? N1B C8B H8C 108.8 . . ? C9B C8B H8C 108.8 . . ? N1B C8B H8D 108.8 . . ? C9B C8B H8D 108.8 . . ? H8C C8B H8D 107.7 . . ? C10B C9B C8B 111.7(3) . . ? C10B C9B H9C 109.3 . . ? C8B C9B H9C 109.3 . . ? C10B C9B H9D 109.3 . . ? C8B C9B H9D 109.3 . . ? H9C C9B H9D 107.9 . . ? N2B C10B C9B 114.6(2) . . ? N2B C10B H10C 108.6 . . ? C9B C10B H10C 108.6 . . ? N2B C10B H10D 108.6 . . ? C9B C10B H10D 108.6 . . ? H10C C10B H10D 107.6 . . ? O2B C11B C16B 122.5(2) . . ? O2B C11B C12B 119.0(2) . . ? C16B C11B C12B 118.5(2) . . ? O4B C12B C13B 126.7(2) . . ? O4B C12B C11B 113.5(2) . . ? C13B C12B C11B 119.7(2) . . ? C12B C13B C14B 120.8(3) . . ? C12B C13B H13B 119.6 . . ? C14B C13B H13B 119.6 . . ? C15B C14B C13B 121.1(2) . . ? C15B C14B H14B 119.5 . . ? C13B C14B H14B 119.5 . . ? C14B C15B C16B 119.8(3) . . ? C14B C15B H15B 120.1 . . ? C16B C15B H15B 120.1 . . ? C15B C16B C11B 120.0(2) . . ? C15B C16B C17B 118.4(2) . . ? C11B C16B C17B 121.7(2) . . ? N2B C17B C16B 127.4(2) . . ? N2B C17B H17B 116.3 . . ? C16B C17B H17B 116.3 . . ? O3B C18B H18D 109.5 . . ? O3B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? O3B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? O4B C19B H19D 109.5 . . ? O4B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? O4B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? N1C O1C Gd 92.27(13) . . ? N1C O2C Gd 97.81(14) . . ? O3C N1C O1C 122.5(2) . . ? O3C N1C O2C 121.7(2) . . ? O1C N1C O2C 115.8(2) . . ? N2C O4C Gd 95.71(13) . . ? N2C O5C Gd 95.80(16) . . ? O6C N2C O5C 123.0(3) . . ? O6C N2C O4C 119.7(2) . . ? O5C N2C O4C 117.3(2) . . ? N3C O7C Gd 95.65(14) . . ? N3C O8C Gd 96.57(14) . . ? O9C N3C O8C 121.7(2) . . ? O9C N3C O7C 121.1(2) . . ? O8C N3C O7C 117.16(19) . . ? N4C O10C Gd 97.98(15) . . ? N4C O11C Gd 94.17(13) . . ? O12C N4C O10C 123.1(2) . . ? O12C N4C O11C 119.7(2) . . ? O10C N4C O11C 117.15(19) . . ? N5C O13C Gd 112.03(16) . . ? O15C N5C O13C 121.6(2) . . ? O15C N5C O14C 122.0(2) . . ? O13C N5C O14C 116.5(2) . . ? C1C O16C Gd 129.33(16) . . ? C1C O16C H16C 113(2) . . ? Gd O16C H16C 105(2) . . ? O16C C1C H1A 109.5 . . ? O16C C1C H1B 109.5 . . ? H1A C1C H1B 109.5 . . ? O16C C1C H1C 109.5 . . ? H1A C1C H1C 109.5 . . ? H1B C1C H1C 109.5 . . ? 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 O5A H51A O3A 0.95(2) 1.83(3) 2.757(3) 165(3) 3_466 O5A H52A O4A 0.97(3) 1.85(2) 2.770(3) 158(2) 3_466 O6A H61A O2A 0.97(2) 2.00(2) 2.847(3) 145(2) 3_566 O6A H61A O4A 0.97(2) 2.19(2) 2.969(3) 136(2) 3_566 O6A H62A O1A 0.99(3) 2.00(3) 2.884(2) 147(2) 3_566 O6A H62A O3A 0.99(3) 2.32(3) 3.077(3) 132(2) 3_566 O5B H51B O3B 0.95(2) 1.98(3) 2.827(3) 147(3) 3_556 O5B H52B O4B 0.96(2) 1.83(2) 2.774(3) 165(3) 3_556 O6B H61B O2B 0.96(2) 1.96(3) 2.850(2) 154(2) 3_456 O6B H61B O4B 0.96(2) 2.38(3) 3.041(3) 126(2) 3_456 O6B H62B O3B 0.94(3) 1.97(2) 2.851(2) 155(3) 3_456 O6B H62B O1B 0.94(3) 2.21(3) 2.864(2) 126(2) 3_456 O16C H16C O14C 0.89(3) 2.09(3) 2.821(3) 138(3) 1_655 _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 30.39 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 0.532 _refine_diff_density_min -0.460 _refine_diff_density_rms 0.077 #===END