# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ac1084 #TrackingRef '17819_web_deposit_cif_file_0_JosephJankolovits_1361058715.ac1084.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H168 Cu10 Gd2 N20 O36' _chemical_formula_weight 3128.44 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' Cu Cu 0.3201 1.2651 '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 C222(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.735(3) _cell_length_b 27.448(6) _cell_length_c 33.677(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13621(5) _cell_formula_units_Z 4 _cell_measurement_temperature 158(2) _cell_measurement_reflns_used 6668 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 25.06 _exptl_crystal_description needle _exptl_crystal_colour blue _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6360 _exptl_absorpt_coefficient_mu 2.560 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.552 _exptl_absorpt_correction_T_max 0.831 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-38.' _exptl_special_details ; 3282 frames x 60 sec. @ 4.939 cm; 0.3 deg. steps in omega & phi ; _diffrn_ambient_temperature 158(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 176796 _diffrn_reflns_av_R_equivalents 0.0656 _diffrn_reflns_av_sigmaI/netI 0.0404 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 26.42 _reflns_number_total 14011 _reflns_number_gt 12096 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Use of the PLATON/SQUEEZE routine indicated the presence of four additional solvent accessible voids in the lattice with a total volume of 517.8 A^3 and a contribution of 56 electrons per lattcie due to solvent scattering. This has been included in all derived crystal quantities as 4 additional water solvate molecules. Charge balance requires the presence of 4 hydroxide anions per MC-dimer but their location could not unambiguousily be determined. 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^)+(0.0759P)^2^+1.5128P] 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 0.030(17) _refine_ls_number_reflns 14011 _refine_ls_number_parameters 789 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.1605 _refine_ls_wR_factor_gt 0.1555 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.005 _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 -0.25049(3) 0.965417(17) 0.664543(18) 0.05201(14) Uani 1 1 d . A . Cu1 Cu -0.40199(6) 0.85445(4) 0.69060(3) 0.0511(3) Uani 1 1 d . . . Cu2 Cu -0.09998(6) 0.84901(4) 0.66188(4) 0.0501(2) Uani 1 1 d . . . Cu3 Cu -0.01349(6) 1.00078(4) 0.62462(4) 0.0542(3) Uani 1 1 d . . . Cu4 Cu -0.26665(10) 1.09520(6) 0.62032(8) 0.0930(6) Uani 1 1 d . . . Cu5 Cu -0.49609(8) 1.01175(5) 0.68074(5) 0.0617(3) Uani 1 1 d . . . O1 O -0.1667(4) 0.7879(2) 0.6670(2) 0.0575(15) Uani 1 1 d . . . O2 O -0.2182(3) 0.8785(2) 0.6657(2) 0.0506(13) Uani 1 1 d . . . O3 O 0.0785(4) 0.9514(2) 0.6293(2) 0.0558(15) Uani 1 1 d . . . O4 O -0.0918(4) 0.9544(2) 0.6505(2) 0.0551(15) Uani 1 1 d . . . O5 O -0.1556(5) 1.1184(3) 0.5938(3) 0.093(3) Uani 1 1 d . . . O6 O -0.1961(4) 1.0397(3) 0.6337(3) 0.074(2) Uani 1 1 d . . . O7 O -0.5227(4) 1.0733(2) 0.6559(2) 0.0652(18) Uani 1 1 d . . . O8 O -0.3758(4) 1.0203(2) 0.6604(3) 0.090(3) Uani 1 1 d . . . O9 O -0.5266(4) 0.8692(2) 0.70071(19) 0.0573(15) Uani 1 1 d . . . O10 O -0.3845(4) 0.9241(2) 0.6882(2) 0.0549(15) Uani 1 1 d . . . O100 O -0.2061(9) 1.0192(4) 0.7179(5) 0.136(4) Uani 1 1 d . A . O101 O -0.1931(6) 0.9460(3) 0.7322(2) 0.081(2) Uani 1 1 d . A . O102 O -0.2804(6) 0.9482(3) 0.5970(2) 0.084(2) Uani 1 1 d . . . O103 O -0.0872(8) 0.8567(4) 0.7350(3) 0.124(4) Uani 1 1 d . . . O104 O -0.0453(14) 0.9819(7) 0.5379(7) 0.221(8) Uani 1 1 d . . . O200 O -0.1484(12) 0.8919(6) 0.5611(5) 0.170(6) Uani 1 1 d . . . O201 O -0.1673(18) 0.7861(9) 0.7789(7) 0.251(10) Uani 1 1 d . . . O202 O -0.6665(8) 1.1290(5) 0.6739(7) 0.198(9) Uani 1 1 d . . . O203 O 0.1602(12) 1.1019(6) 0.6638(6) 0.198(8) Uani 1 1 d . . . O204 O -0.1490(10) 1.2942(5) 0.7156(3) 0.151(6) Uani 1 1 d . . . O205 O -0.0817(9) 0.7122(4) 0.6984(4) 0.134(4) Uani 1 1 d . . . O206 O -0.2266(14) 0.8782(7) 0.4862(5) 0.202(7) Uani 1 1 d . . . O207 O -0.5000 1.0593(8) 0.7500 0.186(9) Uani 1 2 d . . . N1 N -0.4006(5) 0.7840(3) 0.7014(3) 0.069(2) Uani 1 1 d . . . H1A H -0.3982 0.7789 0.7284 0.082 Uiso 1 1 calc R . . H1B H -0.4534 0.7703 0.6920 0.082 Uiso 1 1 calc R . . N2 N -0.2797(5) 0.8428(3) 0.6755(2) 0.0507(17) Uani 1 1 d . . . N3 N 0.0255(5) 0.8243(3) 0.6503(2) 0.0529(17) Uani 1 1 d . . . H3C H 0.0472 0.8080 0.6721 0.064 Uiso 1 1 calc R . . H3D H 0.0230 0.8026 0.6295 0.064 Uiso 1 1 calc R . . N4 N -0.0455(4) 0.9097(3) 0.6518(2) 0.0487(16) Uani 1 1 d . . . N5 N 0.0611(6) 1.0544(3) 0.6018(3) 0.079(3) Uani 1 1 d . . . H5B H 0.1039 1.0639 0.6201 0.094 Uiso 1 1 calc R . . H5C H 0.0911 1.0432 0.5797 0.094 Uiso 1 1 calc R . . N6 N -0.1088(5) 1.0470(3) 0.6218(3) 0.075(3) Uani 1 1 d . . . N7 N -0.3504(8) 1.1500(5) 0.6105(5) 0.120(4) Uani 1 1 d . . . H7C H -0.3313 1.1765 0.6250 0.144 Uiso 1 1 calc R . . H7D H -0.3478 1.1583 0.5841 0.144 Uiso 1 1 calc R . . N8 N -0.3737(6) 1.0666(3) 0.6423(4) 0.091(4) Uani 1 1 d . . . N9 N -0.6180(6) 0.9934(4) 0.7037(3) 0.078(3) Uani 1 1 d . . . H9B H -0.6207 1.0022 0.7301 0.093 Uiso 1 1 calc R . . H9C H -0.6636 1.0094 0.6903 0.093 Uiso 1 1 calc R . . N10 N -0.4685(5) 0.9461(3) 0.6939(3) 0.0592(19) Uani 1 1 d . . . C1 C -0.5346(5) 0.9158(4) 0.6982(3) 0.057(2) Uani 1 1 d . . . C2 C -0.6296(6) 0.9409(4) 0.6998(3) 0.060(2) Uani 1 1 d . . . H2A H -0.6621 0.9288 0.7239 0.072 Uiso 1 1 calc R . . C3 C -0.6839(6) 0.9279(4) 0.6647(4) 0.072(3) Uani 1 1 d . . . H3A H -0.7485 0.9346 0.6706 0.086 Uiso 1 1 calc R . . H3B H -0.6778 0.8924 0.6601 0.086 Uiso 1 1 calc R . . C4 C -0.6582(6) 0.9542(4) 0.6275(3) 0.064(3) Uani 1 1 d . . . C5 C -0.7081(7) 0.9951(4) 0.6141(4) 0.079(3) Uani 1 1 d . . . H5A H -0.7622 1.0036 0.6278 0.095 Uiso 1 1 calc R . . C6 C -0.6832(9) 1.0220(5) 0.5835(4) 0.086(4) Uani 1 1 d . . . H6A H -0.7185 1.0495 0.5763 0.104 Uiso 1 1 calc R . . C7 C -0.6054(10) 1.0104(7) 0.5617(4) 0.103(5) Uani 1 1 d . . . H7A H -0.5877 1.0293 0.5394 0.123 Uiso 1 1 calc R . . C8 C -0.5531(11) 0.9689(6) 0.5740(4) 0.101(4) Uani 1 1 d . . . H8A H -0.5001 0.9595 0.5599 0.121 Uiso 1 1 calc R . . C9 C -0.5810(9) 0.9437(5) 0.6061(4) 0.084(4) Uani 1 1 d . . . H9A H -0.5450 0.9169 0.6145 0.100 Uiso 1 1 calc R . . C10 C -0.4476(6) 1.0900(4) 0.6423(4) 0.066(3) Uani 1 1 d . . . C11 C -0.4443(7) 1.1390(4) 0.6210(4) 0.081(4) Uani 1 1 d . . . H11A H -0.4648 1.1645 0.6403 0.097 Uiso 1 1 calc R . . C12 C -0.5076(10) 1.1408(4) 0.5857(4) 0.082(3) Uani 1 1 d . . . H12A H -0.5678 1.1284 0.5941 0.098 Uiso 1 1 calc R . . H12B H -0.4842 1.1184 0.5651 0.098 Uiso 1 1 calc R . . C13 C -0.5206(7) 1.1915(4) 0.5669(3) 0.068(3) Uani 1 1 d . . . C14 C -0.4866(10) 1.2006(5) 0.5297(3) 0.078(3) Uani 1 1 d . . . H14A H -0.4516 1.1763 0.5167 0.093 Uiso 1 1 calc R . . C15 C -0.5015(10) 1.2430(5) 0.5113(3) 0.089(4) Uani 1 1 d . . . H15A H -0.4810 1.2480 0.4849 0.106 Uiso 1 1 calc R . . C16 C -0.5466(8) 1.2789(4) 0.5309(3) 0.071(3) Uani 1 1 d . . . H16A H -0.5568 1.3092 0.5180 0.085 Uiso 1 1 calc R . . C17 C -0.5779(6) 1.2723(4) 0.5692(3) 0.068(3) Uani 1 1 d . . . H17A H -0.6086 1.2977 0.5830 0.082 Uiso 1 1 calc R . . C18 C -0.5630(7) 1.2275(4) 0.5868(3) 0.063(2) Uani 1 1 d . . . H18A H -0.5829 1.2221 0.6132 0.076 Uiso 1 1 calc R . . C19 C -0.0925(7) 1.0886(4) 0.6044(4) 0.084(4) Uani 1 1 d . . . C20 C 0.0038(6) 1.0973(4) 0.5906(4) 0.080(4) Uani 1 1 d . . . H20A H 0.0273 1.1259 0.6059 0.096 Uiso 1 1 calc R . . C21 C 0.0096(7) 1.1102(5) 0.5483(4) 0.083(4) Uani 1 1 d . . . H21A H -0.0236 1.1411 0.5440 0.100 Uiso 1 1 calc R . . H21B H -0.0213 1.0846 0.5326 0.100 Uiso 1 1 calc R . . C22 C 0.1079(7) 1.1162(4) 0.5325(3) 0.065(3) Uani 1 1 d . . . C23 C 0.1633(8) 1.1526(5) 0.5484(4) 0.083(3) Uani 1 1 d . . . H23A H 0.1395 1.1741 0.5679 0.100 Uiso 1 1 calc R . . C24 C 0.2542(10) 1.1579(6) 0.5360(4) 0.096(4) Uani 1 1 d . . . H24A H 0.2911 1.1833 0.5463 0.115 Uiso 1 1 calc R . . C25 C 0.2879(9) 1.1259(6) 0.5087(4) 0.092(4) Uani 1 1 d . . . H25A H 0.3496 1.1284 0.5007 0.110 Uiso 1 1 calc R . . C26 C 0.2354(9) 1.0910(5) 0.4932(3) 0.084(4) Uani 1 1 d . . . H26A H 0.2592 1.0700 0.4734 0.101 Uiso 1 1 calc R . . C27 C 0.1466(7) 1.0852(5) 0.5058(4) 0.076(3) Uani 1 1 d . . . H27A H 0.1118 1.0590 0.4956 0.091 Uiso 1 1 calc R . . C28 C 0.0382(5) 0.9123(3) 0.6411(3) 0.052(2) Uani 1 1 d . . . C29 C 0.0888(5) 0.8644(3) 0.6400(2) 0.0415(16) Uani 1 1 d . . . H29A H 0.1385 0.8654 0.6602 0.050 Uiso 1 1 calc R . . C30 C 0.1308(7) 0.8579(4) 0.5992(3) 0.062(2) Uani 1 1 d . . . H30A H 0.1702 0.8864 0.5938 0.074 Uiso 1 1 calc R . . H30B H 0.0814 0.8583 0.5793 0.074 Uiso 1 1 calc R . . C31 C 0.1869(6) 0.8119(3) 0.5927(3) 0.060(2) Uani 1 1 d . . . C32 C 0.2355(7) 0.7893(4) 0.6229(4) 0.074(3) Uani 1 1 d . . . H32A H 0.2333 0.8017 0.6492 0.089 Uiso 1 1 calc R . . C33 C 0.2873(8) 0.7485(4) 0.6141(5) 0.083(4) Uani 1 1 d . . . H33A H 0.3193 0.7327 0.6349 0.099 Uiso 1 1 calc R . . C34 C 0.2933(8) 0.7309(4) 0.5769(5) 0.088(4) Uani 1 1 d . . . H34A H 0.3310 0.7037 0.5713 0.106 Uiso 1 1 calc R . . C35 C 0.2419(10) 0.7538(4) 0.5458(5) 0.092(4) Uani 1 1 d . . . H35A H 0.2419 0.7409 0.5197 0.110 Uiso 1 1 calc R . . C36 C 0.1936(8) 0.7940(4) 0.5547(4) 0.068(3) Uani 1 1 d . . . H36A H 0.1629 0.8106 0.5339 0.081 Uiso 1 1 calc R . . C37 C -0.2488(7) 0.7995(3) 0.6758(2) 0.0552(19) Uani 1 1 d . . . C38 C -0.3194(6) 0.7592(3) 0.6817(3) 0.064(3) Uani 1 1 d . . . H38A H -0.2944 0.7339 0.7001 0.076 Uiso 1 1 calc R . . C39 C -0.3423(7) 0.7355(4) 0.6415(4) 0.085(4) Uani 1 1 d . . . H39A H -0.2860 0.7225 0.6294 0.102 Uiso 1 1 calc R . . H39B H -0.3841 0.7077 0.6459 0.102 Uiso 1 1 calc R . . C40 C -0.3845(7) 0.7699(4) 0.6141(4) 0.074(3) Uani 1 1 d . . . C41 C -0.4782(9) 0.7782(5) 0.6140(4) 0.083(3) Uani 1 1 d . . . H41A H -0.5175 0.7598 0.6306 0.099 Uiso 1 1 calc R . . C42 C -0.5114(10) 0.8135(5) 0.5894(4) 0.086(3) Uani 1 1 d . . . H42A H -0.5750 0.8190 0.5895 0.104 Uiso 1 1 calc R . . C43 C -0.4613(12) 0.8404(5) 0.5657(4) 0.095(4) Uani 1 1 d . . . H43A H -0.4892 0.8645 0.5495 0.114 Uiso 1 1 calc R . . C44 C -0.3706(12) 0.8341(6) 0.5642(4) 0.095(4) Uani 1 1 d . . . H44A H -0.3337 0.8538 0.5475 0.114 Uiso 1 1 calc R . . C45 C -0.3313(10) 0.7962(6) 0.5888(4) 0.096(5) Uani 1 1 d . . . H45A H -0.2681 0.7897 0.5874 0.116 Uiso 1 1 calc R . . C100 C -0.1678(7) 0.9870(5) 0.7433(4) 0.117(7) Uani 1 1 d . . . C101 C -0.1092(6) 0.9973(7) 0.7765(4) 0.140(8) Uani 0.65 1 d P A 1 H10A H -0.1025 0.9666 0.7917 0.168 Uiso 0.65 1 calc PR A 1 H10B H -0.1419 1.0204 0.7939 0.168 Uiso 0.65 1 calc PR A 1 C102 C -0.0180(8) 1.0169(11) 0.77046(18) 0.184(19) Uani 0.65 1 d P . 1 H10A H 0.0245 0.9981 0.7873 0.221 Uiso 0.65 1 calc PR . 1 H10B H -0.0174 1.0509 0.7803 0.221 Uiso 0.65 1 calc PR . 1 C110 C -0.1092(6) 0.9973(7) 0.7765(4) 0.140(8) Uani 0.35 1 d P A 2 H11B H -0.1350 0.9819 0.8006 0.168 Uiso 0.35 1 calc PR A 2 H11C H -0.1082 1.0329 0.7810 0.168 Uiso 0.35 1 calc PR A 2 C103 C -0.0140(7) 0.9799(11) 0.77129(15) 0.131(14) Uani 0.35 1 d P . 2 H10C H -0.0086 0.9465 0.7820 0.157 Uiso 0.35 1 calc PR . 2 H10D H 0.0275 1.0012 0.7866 0.157 Uiso 0.35 1 calc PR . 2 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 0.02927(18) 0.0606(2) 0.0662(3) 0.0077(2) -0.0012(3) 0.0036(2) Cu1 0.0288(4) 0.0608(6) 0.0637(6) -0.0039(5) 0.0000(4) -0.0021(4) Cu2 0.0303(4) 0.0482(5) 0.0717(6) -0.0016(5) 0.0062(5) -0.0002(4) Cu3 0.0289(4) 0.0554(6) 0.0784(7) 0.0177(5) 0.0030(4) 0.0070(4) Cu4 0.0364(8) 0.0683(9) 0.1744(19) 0.0403(11) 0.0163(10) 0.0177(7) Cu5 0.0347(6) 0.0677(7) 0.0828(10) -0.0004(7) 0.0039(6) 0.0104(5) O1 0.037(3) 0.045(3) 0.090(4) -0.009(3) 0.004(3) -0.005(2) O2 0.031(2) 0.050(3) 0.072(4) 0.000(3) 0.007(3) -0.001(2) O3 0.032(3) 0.053(3) 0.082(4) 0.017(3) 0.002(3) 0.004(2) O4 0.030(3) 0.049(3) 0.085(4) 0.014(3) 0.012(3) 0.007(2) O5 0.050(4) 0.077(5) 0.152(7) 0.040(5) 0.009(4) 0.028(3) O6 0.030(3) 0.062(4) 0.131(6) 0.033(4) 0.018(3) 0.014(3) O7 0.029(3) 0.055(3) 0.111(6) -0.007(3) 0.005(3) 0.010(2) O8 0.036(3) 0.049(3) 0.185(9) 0.022(5) 0.017(5) 0.011(3) O9 0.028(3) 0.074(4) 0.069(4) -0.003(3) 0.005(3) -0.003(3) O10 0.028(3) 0.054(3) 0.082(4) 0.007(3) -0.002(3) 0.006(2) O100 0.125(10) 0.100(8) 0.196(13) -0.005(9) -0.006(9) -0.010(7) O101 0.061(5) 0.099(6) 0.087(5) 0.007(5) -0.002(4) -0.007(4) O102 0.092(6) 0.084(5) 0.077(5) 0.001(4) -0.015(4) 0.018(4) O103 0.119(8) 0.138(9) 0.114(8) -0.012(7) -0.033(6) -0.034(7) O104 0.198(11) 0.198(11) 0.267(11) -0.056(9) -0.008(9) 0.011(8) O200 0.169(9) 0.172(9) 0.169(9) 0.000(7) 0.006(8) 0.034(8) O201 0.248(13) 0.270(13) 0.234(13) -0.010(9) 0.017(9) -0.017(9) O202 0.065(6) 0.130(10) 0.40(3) -0.074(14) 0.021(11) 0.017(7) O203 0.182(15) 0.167(13) 0.245(18) 0.019(13) -0.111(14) -0.061(11) O204 0.181(13) 0.189(12) 0.083(6) 0.029(7) -0.018(7) -0.112(11) O205 0.141(10) 0.111(8) 0.151(10) 0.040(7) -0.038(9) 0.011(7) O206 0.231(19) 0.225(17) 0.149(12) -0.046(12) 0.017(13) 0.031(16) O207 0.213(12) 0.162(11) 0.183(11) 0.000 -0.061(9) 0.000 N1 0.040(4) 0.087(6) 0.079(6) 0.015(5) 0.001(4) -0.002(4) N2 0.035(3) 0.051(4) 0.066(5) 0.000(3) -0.004(3) -0.005(3) N3 0.039(4) 0.048(4) 0.072(5) 0.003(3) 0.008(3) -0.001(3) N4 0.036(3) 0.045(4) 0.065(4) 0.003(3) 0.003(3) 0.003(3) N5 0.043(4) 0.071(5) 0.122(8) 0.056(5) 0.006(5) 0.011(4) N6 0.032(4) 0.090(6) 0.103(6) 0.051(5) 0.012(4) 0.015(4) N7 0.068(6) 0.115(7) 0.176(9) 0.023(7) 0.004(6) 0.027(6) N8 0.038(4) 0.063(5) 0.173(11) 0.029(6) 0.018(5) 0.016(4) N9 0.050(5) 0.099(7) 0.084(6) -0.011(5) 0.010(4) 0.012(5) N10 0.029(3) 0.075(5) 0.074(5) -0.013(4) -0.002(3) 0.009(3) C1 0.029(4) 0.085(7) 0.056(5) 0.003(5) -0.002(3) 0.010(4) C2 0.035(4) 0.069(6) 0.076(6) -0.006(5) 0.014(4) 0.008(4) C3 0.027(4) 0.064(6) 0.125(9) 0.017(6) 0.002(5) -0.003(4) C4 0.036(4) 0.064(6) 0.092(7) -0.003(5) -0.020(5) -0.014(4) C5 0.045(5) 0.083(7) 0.110(9) 0.035(7) -0.012(5) 0.000(5) C6 0.074(8) 0.084(8) 0.101(9) 0.007(7) -0.030(7) 0.012(6) C7 0.085(9) 0.146(14) 0.078(8) 0.022(8) -0.017(7) -0.029(9) C8 0.120(12) 0.103(10) 0.081(8) -0.005(8) 0.013(8) 0.031(9) C9 0.097(9) 0.090(8) 0.063(7) -0.019(6) -0.015(6) 0.024(7) C10 0.037(5) 0.060(6) 0.102(8) 0.000(5) 0.007(5) 0.003(4) C11 0.041(5) 0.057(6) 0.144(11) -0.008(7) 0.006(6) 0.015(4) C12 0.099(9) 0.052(6) 0.095(8) 0.004(5) 0.016(7) 0.012(6) C13 0.048(5) 0.077(7) 0.079(7) -0.015(5) -0.004(5) -0.006(5) C14 0.098(9) 0.082(7) 0.054(6) -0.014(5) 0.004(6) -0.004(7) C15 0.113(10) 0.099(9) 0.053(6) 0.002(6) 0.008(7) 0.003(8) C16 0.069(7) 0.076(7) 0.067(7) -0.003(5) -0.010(5) 0.005(5) C17 0.036(5) 0.079(7) 0.088(7) -0.026(6) -0.012(5) 0.008(4) C18 0.052(5) 0.072(6) 0.065(6) -0.005(5) -0.002(4) 0.008(5) C19 0.045(5) 0.066(6) 0.140(11) 0.035(7) 0.017(6) 0.020(5) C20 0.033(4) 0.092(8) 0.115(9) 0.051(7) 0.001(5) 0.009(5) C21 0.032(5) 0.128(10) 0.089(8) 0.033(7) -0.006(5) -0.004(6) C22 0.042(5) 0.078(7) 0.074(6) 0.021(5) -0.013(5) -0.003(5) C23 0.062(7) 0.114(10) 0.072(7) 0.029(7) -0.010(5) -0.006(7) C24 0.066(7) 0.128(11) 0.093(8) 0.035(8) -0.006(7) -0.033(9) C25 0.067(6) 0.120(8) 0.089(7) 0.027(6) -0.001(6) 0.003(6) C26 0.086(8) 0.101(9) 0.066(6) 0.026(6) -0.004(6) 0.025(7) C27 0.053(6) 0.091(8) 0.083(7) 0.023(7) -0.014(5) -0.008(5) C28 0.025(4) 0.061(5) 0.069(5) 0.003(4) -0.006(3) 0.014(3) C29 0.031(3) 0.041(4) 0.052(4) 0.001(3) -0.001(3) 0.000(3) C30 0.055(5) 0.067(6) 0.063(6) 0.002(5) 0.013(4) 0.007(5) C31 0.039(4) 0.044(5) 0.096(7) 0.004(5) 0.022(4) 0.000(4) C32 0.058(6) 0.072(6) 0.093(7) 0.014(6) 0.010(6) 0.016(5) C33 0.052(6) 0.063(6) 0.133(12) 0.029(7) -0.011(7) 0.007(5) C34 0.069(7) 0.042(5) 0.154(13) 0.000(7) 0.038(8) 0.012(5) C35 0.074(8) 0.079(7) 0.122(10) -0.006(7) 0.030(8) 0.013(7) C36 0.066(6) 0.058(6) 0.079(7) 0.000(5) 0.010(5) -0.009(5) C37 0.048(4) 0.054(5) 0.064(5) -0.004(4) 0.006(4) -0.004(5) C38 0.040(5) 0.050(5) 0.102(8) -0.002(5) -0.001(5) -0.011(4) C39 0.046(6) 0.061(6) 0.149(12) -0.040(7) -0.002(6) -0.004(5) C40 0.044(5) 0.077(7) 0.102(9) -0.015(6) -0.002(5) -0.013(5) C41 0.078(8) 0.083(8) 0.087(8) 0.016(6) 0.004(6) -0.002(6) C42 0.077(8) 0.099(9) 0.082(8) -0.002(7) 0.005(7) 0.001(7) C43 0.131(13) 0.091(9) 0.062(7) -0.012(6) -0.001(8) 0.020(9) C44 0.110(11) 0.102(10) 0.075(8) 0.000(7) 0.008(7) -0.044(9) C45 0.088(9) 0.116(11) 0.086(9) -0.036(8) 0.018(7) -0.047(8) C100 0.132(14) 0.077(9) 0.141(14) 0.003(10) 0.090(12) -0.020(9) C101 0.103(12) 0.22(2) 0.094(11) -0.054(13) -0.011(9) -0.054(14) C102 0.13(3) 0.25(4) 0.17(3) -0.04(3) 0.04(2) -0.13(3) C110 0.103(12) 0.22(2) 0.094(11) -0.054(13) -0.011(9) -0.054(14) C103 0.099(19) 0.12(2) 0.17(2) -0.002(18) -0.012(17) -0.084(18) _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 O102 2.364(8) . ? Gd1 O8 2.387(6) . ? Gd1 O4 2.405(6) . ? Gd1 O10 2.413(6) . ? Gd1 O100 2.421(13) . ? Gd1 O6 2.424(7) . ? Gd1 O2 2.432(6) . ? Gd1 O101 2.487(8) . ? Cu1 N2 1.899(7) . ? Cu1 O9 1.911(6) . ? Cu1 O10 1.931(6) . ? Cu1 N1 1.967(9) . ? Cu2 N4 1.880(7) . ? Cu2 O2 1.925(5) . ? Cu2 O1 1.951(6) . ? Cu2 N3 2.008(7) . ? Cu3 N6 1.894(8) . ? Cu3 O3 1.924(6) . ? Cu3 O4 1.928(6) . ? Cu3 N5 1.991(8) . ? Cu4 O6 1.899(6) . ? Cu4 N8 1.912(9) . ? Cu4 O5 1.969(8) . ? Cu4 N7 1.973(11) . ? Cu5 N10 1.899(8) . ? Cu5 O8 1.916(7) . ? Cu5 O7 1.926(7) . ? Cu5 N9 2.020(9) . ? O1 C37 1.286(12) . ? O2 N2 1.376(9) . ? O3 C28 1.290(11) . ? O4 N4 1.404(9) . ? O5 C19 1.289(12) . ? O6 N6 1.362(9) . ? O7 C10 1.283(12) . ? O8 N8 1.408(11) . ? O9 C1 1.287(12) . ? O10 N10 1.391(9) . ? O100 C100 1.354(17) . ? O101 C100 1.243(15) . ? N1 C38 1.527(13) . ? N2 C37 1.273(12) . ? N3 C29 1.483(10) . ? N4 C28 1.288(10) . ? N5 C20 1.498(12) . ? N6 C19 1.306(13) . ? N7 C11 1.459(16) . ? N8 C10 1.265(12) . ? N9 C2 1.457(14) . ? N10 C1 1.288(12) . ? C1 C2 1.562(12) . ? C2 C3 1.470(16) . ? C3 C4 1.497(16) . ? C4 C9 1.377(17) . ? C4 C5 1.415(14) . ? C5 C6 1.318(17) . ? C6 C7 1.40(2) . ? C7 C8 1.44(2) . ? C8 C9 1.346(19) . ? C10 C11 1.524(15) . ? C11 C12 1.514(18) . ? C12 C13 1.541(15) . ? C13 C18 1.348(15) . ? C13 C14 1.373(16) . ? C14 C15 1.336(17) . ? C15 C16 1.360(17) . ? C16 C17 1.382(16) . ? C17 C18 1.382(16) . ? C19 C20 1.512(14) . ? C20 C21 1.469(16) . ? C21 C22 1.552(14) . ? C22 C27 1.362(17) . ? C22 C23 1.397(17) . ? C23 C24 1.410(18) . ? C24 C25 1.36(2) . ? C25 C26 1.338(19) . ? C26 C27 1.384(17) . ? C28 C29 1.511(11) . ? C29 C30 1.519(12) . ? C30 C31 1.526(13) . ? C31 C36 1.374(15) . ? C31 C32 1.388(15) . ? C32 C33 1.387(16) . ? C33 C34 1.35(2) . ? C34 C35 1.44(2) . ? C35 C36 1.346(16) . ? C37 C38 1.531(12) . ? C38 C39 1.541(16) . ? C39 C40 1.461(18) . ? C40 C45 1.363(17) . ? C40 C41 1.399(16) . ? C41 C42 1.365(18) . ? C42 C43 1.314(19) . ? C43 C44 1.35(2) . ? C44 C45 1.45(2) . ? C100 C101 1.440(8) . ? C101 C102 1.463(7) . ? C102 C102 1.476(7) 3_556 ? C103 C103 1.492(7) 3_556 ? 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 O102 Gd1 O8 85.7(3) . . ? O102 Gd1 O4 88.1(3) . . ? O8 Gd1 O4 145.1(2) . . ? O102 Gd1 O10 94.1(3) . . ? O8 Gd1 O10 71.5(2) . . ? O4 Gd1 O10 143.26(19) . . ? O102 Gd1 O100 152.6(4) . . ? O8 Gd1 O100 82.5(4) . . ? O4 Gd1 O100 87.6(4) . . ? O10 Gd1 O100 105.3(4) . . ? O102 Gd1 O6 79.5(3) . . ? O8 Gd1 O6 72.5(2) . . ? O4 Gd1 O6 72.57(19) . . ? O10 Gd1 O6 143.86(19) . . ? O100 Gd1 O6 73.4(4) . . ? O102 Gd1 O2 81.7(3) . . ? O8 Gd1 O2 140.5(2) . . ? O4 Gd1 O2 71.87(19) . . ? O10 Gd1 O2 72.20(19) . . ? O100 Gd1 O2 122.3(4) . . ? O6 Gd1 O2 140.0(2) . . ? O102 Gd1 O101 154.1(3) . . ? O8 Gd1 O101 117.0(3) . . ? O4 Gd1 O101 79.7(3) . . ? O10 Gd1 O101 82.7(2) . . ? O100 Gd1 O101 50.2(4) . . ? O6 Gd1 O101 117.5(3) . . ? O2 Gd1 O101 72.9(3) . . ? O102 Gd1 C100 168.5(3) . . ? O8 Gd1 C100 102.7(4) . . ? O4 Gd1 C100 80.5(3) . . ? O10 Gd1 C100 96.1(3) . . ? O6 Gd1 C100 95.3(3) . . ? O2 Gd1 C100 96.3(3) . . ? N2 Cu1 O9 174.3(3) . . ? N2 Cu1 O10 91.6(3) . . ? O9 Cu1 O10 85.7(3) . . ? N2 Cu1 N1 82.8(3) . . ? O9 Cu1 N1 100.7(3) . . ? O10 Cu1 N1 168.3(3) . . ? N4 Cu2 O2 91.4(3) . . ? N4 Cu2 O1 173.0(3) . . ? O2 Cu2 O1 84.3(2) . . ? N4 Cu2 N3 82.6(3) . . ? O2 Cu2 N3 171.1(3) . . ? O1 Cu2 N3 101.0(3) . . ? N6 Cu3 O3 176.6(3) . . ? N6 Cu3 O4 91.2(3) . . ? O3 Cu3 O4 85.4(2) . . ? N6 Cu3 N5 84.0(3) . . ? O3 Cu3 N5 99.4(3) . . ? O4 Cu3 N5 173.5(4) . . ? O6 Cu4 N8 91.7(3) . . ? O6 Cu4 O5 85.0(3) . . ? N8 Cu4 O5 173.7(5) . . ? O6 Cu4 N7 173.5(5) . . ? N8 Cu4 N7 82.1(5) . . ? O5 Cu4 N7 101.4(4) . . ? N10 Cu5 O8 90.1(3) . . ? N10 Cu5 O7 167.6(4) . . ? O8 Cu5 O7 85.7(3) . . ? N10 Cu5 N9 82.2(4) . . ? O8 Cu5 N9 172.3(4) . . ? O7 Cu5 N9 101.8(4) . . ? C37 O1 Cu2 106.4(5) . . ? N2 O2 Cu2 108.2(4) . . ? N2 O2 Gd1 125.0(4) . . ? Cu2 O2 Gd1 126.1(3) . . ? C28 O3 Cu3 106.7(5) . . ? N4 O4 Cu3 107.5(4) . . ? N4 O4 Gd1 125.2(4) . . ? Cu3 O4 Gd1 126.0(3) . . ? C19 O5 Cu4 105.6(7) . . ? N6 O6 Cu4 109.2(5) . . ? N6 O6 Gd1 124.2(5) . . ? Cu4 O6 Gd1 126.5(3) . . ? C10 O7 Cu5 107.1(6) . . ? N8 O8 Cu5 106.6(5) . . ? N8 O8 Gd1 125.3(5) . . ? Cu5 O8 Gd1 128.1(4) . . ? C1 O9 Cu1 106.7(5) . . ? N10 O10 Cu1 107.8(5) . . ? N10 O10 Gd1 124.7(5) . . ? Cu1 O10 Gd1 126.0(3) . . ? C100 O100 Gd1 100.6(8) . . ? C100 O101 Gd1 100.7(8) . . ? C38 N1 Cu1 111.5(6) . . ? C37 N2 O2 115.6(7) . . ? C37 N2 Cu1 119.6(6) . . ? O2 N2 Cu1 124.8(5) . . ? C29 N3 Cu2 112.0(5) . . ? C28 N4 O4 114.1(7) . . ? C28 N4 Cu2 120.6(6) . . ? O4 N4 Cu2 124.9(5) . . ? C20 N5 Cu3 111.6(6) . . ? C19 N6 O6 115.7(7) . . ? C19 N6 Cu3 118.2(6) . . ? O6 N6 Cu3 126.0(6) . . ? C11 N7 Cu4 113.3(9) . . ? C10 N8 O8 116.2(9) . . ? C10 N8 Cu4 120.0(8) . . ? O8 N8 Cu4 123.8(6) . . ? C2 N9 Cu5 108.4(6) . . ? C1 N10 O10 114.1(7) . . ? C1 N10 Cu5 118.5(6) . . ? O10 N10 Cu5 124.8(6) . . ? N10 C1 O9 125.4(8) . . ? N10 C1 C2 113.4(9) . . ? O9 C1 C2 121.2(8) . . ? N9 C2 C3 112.2(9) . . ? N9 C2 C1 109.5(8) . . ? C3 C2 C1 110.6(8) . . ? C2 C3 C4 114.7(8) . . ? C9 C4 C5 115.4(11) . . ? C9 C4 C3 123.1(10) . . ? C5 C4 C3 121.3(10) . . ? C6 C5 C4 123.2(12) . . ? C5 C6 C7 120.7(13) . . ? C6 C7 C8 118.0(13) . . ? C9 C8 C7 118.4(13) . . ? C8 C9 C4 124.3(12) . . ? N8 C10 O7 124.0(10) . . ? N8 C10 C11 115.0(9) . . ? O7 C10 C11 120.8(8) . . ? N7 C11 C12 112.9(12) . . ? N7 C11 C10 109.0(9) . . ? C12 C11 C10 112.2(10) . . ? C11 C12 C13 115.4(10) . . ? C18 C13 C14 119.2(12) . . ? C18 C13 C12 121.1(11) . . ? C14 C13 C12 119.7(10) . . ? C15 C14 C13 121.5(12) . . ? C14 C15 C16 119.1(11) . . ? C15 C16 C17 121.4(11) . . ? C18 C17 C16 117.6(10) . . ? C13 C18 C17 121.0(11) . . ? O5 C19 N6 123.2(10) . . ? O5 C19 C20 119.4(9) . . ? N6 C19 C20 116.7(8) . . ? C21 C20 N5 113.6(11) . . ? C21 C20 C19 113.0(10) . . ? N5 C20 C19 109.0(8) . . ? C20 C21 C22 114.4(8) . . ? C27 C22 C23 116.9(10) . . ? C27 C22 C21 123.5(11) . . ? C23 C22 C21 119.3(12) . . ? C22 C23 C24 121.1(14) . . ? C25 C24 C23 118.6(14) . . ? C26 C25 C24 120.8(13) . . ? C25 C26 C27 120.7(13) . . ? C22 C27 C26 121.8(12) . . ? N4 C28 O3 125.0(8) . . ? N4 C28 C29 115.5(8) . . ? O3 C28 C29 119.3(7) . . ? N3 C29 C28 109.2(6) . . ? N3 C29 C30 112.3(7) . . ? C28 C29 C30 109.0(7) . . ? C29 C30 C31 116.5(8) . . ? C36 C31 C32 119.0(9) . . ? C36 C31 C30 117.8(10) . . ? C32 C31 C30 123.0(10) . . ? C33 C32 C31 119.2(12) . . ? C34 C33 C32 121.7(12) . . ? C33 C34 C35 119.0(10) . . ? C36 C35 C34 118.4(13) . . ? C35 C36 C31 122.5(12) . . ? N2 C37 O1 124.4(8) . . ? N2 C37 C38 115.7(9) . . ? O1 C37 C38 119.4(8) . . ? N1 C38 C37 105.5(8) . . ? N1 C38 C39 113.4(8) . . ? C37 C38 C39 109.9(9) . . ? C40 C39 C38 112.0(9) . . ? C45 C40 C41 118.7(13) . . ? C45 C40 C39 119.6(12) . . ? C41 C40 C39 121.7(11) . . ? C42 C41 C40 118.0(12) . . ? C43 C42 C41 124.5(15) . . ? C42 C43 C44 120.5(14) . . ? C43 C44 C45 117.7(13) . . ? C40 C45 C44 120.5(14) . . ? O101 C100 O100 105.9(11) . . ? O101 C100 C101 126.4(13) . . ? O100 C100 C101 127.7(13) . . ? O101 C100 Gd1 55.1(6) . . ? O100 C100 Gd1 52.8(7) . . ? C101 C100 Gd1 167.2(7) . . ? C100 C101 C102 121.0(8) . . ? C101 C102 C102 117.3(9) . 3_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.897 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.115 _database_code_depnum_ccdc_archive 'CCDC 924729' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment 'web_deposit_cif_file_1_JosephJankolovits_1361058715.jj115g.cif' data_jj115g #TrackingRef 'web_deposit_cif_file_1_JosephJankolovits_1361058715.jj115g.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Gd[15-MC Cu(II), L-homophenylalanineHA-5](adipate)(nitrate)0.5 ; _chemical_name_common ? _chemical_melting_point ? _chemical_absolute_configuration ad _chemical_formula_moiety ; (GdCu5C50H60N10O10)2(C6H8O4)2(NO3)2(H2O)17.25 ; _chemical_formula_sum 'C112 H170.50 Cu10 Gd2 N22 O51.25' _chemical_formula_weight 3595.10 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' Cu Cu 0.3201 1.2651 '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.0407(8) _cell_length_b 29.2565(15) _cell_length_c 15.7377(8) _cell_angle_alpha 90.00 _cell_angle_beta 96.3360(10) _cell_angle_gamma 90.00 _cell_volume 6882.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9952 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 29.63 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.735 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3649 _exptl_absorpt_coefficient_mu 2.554 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4436 _exptl_absorpt_correction_T_max 0.6564 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38. Sheldrick, G. SADABS (Version 2008/1) Bruker AXS area detector absorption and other corrections, University of Gottingen, Germany 2008. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 85(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 SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 235088 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.30 _diffrn_reflns_theta_max 29.64 _reflns_number_total 38740 _reflns_number_gt 37660 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-APEX' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Restraints were applied as necessary to maintain reasonable geometries and displacement parameters, particularly in disordered regions. ; _iucr_refine_instructions_details ; TITL jj115g in P2(1) CELL 0.71073 15.0407 29.2565 15.7377 90.000 96.336 90.000 ZERR 2.00 0.0008 0.0015 0.0008 0.000 0.001 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O CU GD UNIT 224 341 44 102.5 20 4 REM (GdCu5C50H60N10O10)2(C6H8O4)2(NO3)2(H2O)17.25 TEMP -188.0 SIZE 0.18 0.19 0.38 L.S. 50 BOND FMAP 2 PLAN 15 acta wpdb sadi c52 c53 c52 c5a sadi c53 c54 c5a c5b sadi c54 c55 c5b c5c sadi c5b c5d c5b c5h delu c3a > c3f simu c3a > c3f delu c5c > c5h simu c5c > c5h delu c52 c5a c5a c5b simu c52 c5a c5b c5c isor o512 o513 rem c3a > c3f and c5c > c5h same as c45 > c50 WGHT 0.0381 4.1791 FVAR 0.11639 0.92444 0.63645 GD1 6 0.16336 0.54210 0.04401 11.00000 0.00964 0.01391 = 0.01151 -0.00038 -0.00034 0.00064 GD2 6 -0.40876 0.59108 -0.30573 11.00000 0.01046 0.01316 = 0.01381 -0.00050 -0.00073 -0.00054 CU1 5 0.38420 0.58552 -0.03635 11.00000 0.00994 0.01457 = 0.01579 -0.00067 0.00107 -0.00018 CU2 5 0.13224 0.67050 -0.01468 11.00000 0.01283 0.01449 = 0.01675 0.00003 0.00171 0.00174 CU3 5 -0.07568 0.57908 0.09130 11.00000 0.01034 0.01511 = 0.01678 -0.00091 0.00132 0.00072 CU4 5 0.03158 0.43374 0.09932 11.00000 0.01210 0.01451 = 0.01718 0.00061 0.00319 0.00071 CU5 5 0.30420 0.43678 -0.00530 11.00000 0.01202 0.01478 = 0.01824 0.00063 0.00303 0.00138 CU6 5 -0.40069 0.72374 -0.30677 11.00000 0.01316 0.01425 = 0.02709 -0.00001 -0.00212 -0.00018 CU7 5 -0.17996 0.62707 -0.37316 11.00000 0.01514 0.01560 = 0.01904 0.00112 0.00412 -0.00105 CU8 5 -0.25393 0.48287 -0.29801 11.00000 0.01199 0.01397 = 0.01696 -0.00040 0.00204 -0.00037 CU9 5 -0.54257 0.48631 -0.23700 11.00000 0.01088 0.01416 = 0.01793 0.00074 0.00278 -0.00085 CU10 5 -0.64161 0.63450 -0.25773 11.00000 0.01072 0.01617 = 0.01698 0.00081 0.00050 0.00241 N1 3 0.19343 0.72682 -0.05407 11.00000 0.01211 0.01753 = 0.01986 0.00076 -0.00124 0.00026 AFIX 23 H1A 2 0.16010 0.73863 -0.10155 11.00000 -1.20000 H1B 2 0.19642 0.74859 -0.01166 11.00000 -1.20000 AFIX 0 N2 3 0.24044 0.64146 -0.03794 11.00000 0.01320 0.01325 = 0.01819 -0.00081 0.00047 0.00090 N3 3 -0.15918 0.63170 0.09442 11.00000 0.01096 0.01740 = 0.01970 -0.00133 0.00044 0.00007 AFIX 23 H3C 2 -0.20975 0.62622 0.05736 11.00000 -1.20000 H3D 2 -0.17618 0.63438 0.14859 11.00000 -1.20000 AFIX 0 N4 3 0.00057 0.62333 0.04946 11.00000 0.01161 0.01773 = 0.01890 -0.00116 0.00160 -0.00023 N5 3 -0.08112 0.41068 0.14163 11.00000 0.01490 0.02104 = 0.02583 -0.00120 0.00462 0.00033 AFIX 23 H5A 2 -0.10182 0.38568 0.10993 11.00000 -1.20000 H5B 2 -0.06936 0.40169 0.19776 11.00000 -1.20000 AFIX 0 N6 3 -0.02347 0.49122 0.10763 11.00000 0.01278 0.01795 = 0.02095 0.00134 0.00335 -0.00167 N7 3 0.31285 0.36851 0.00946 11.00000 0.01748 0.01846 = 0.02755 -0.00170 0.00807 0.00261 AFIX 23 H7A 2 0.29912 0.35440 -0.04258 11.00000 -1.20000 H7B 2 0.37037 0.36059 0.03018 11.00000 -1.20000 AFIX 0 N8 3 0.19019 0.42708 0.03637 11.00000 0.01423 0.01662 = 0.01751 0.00031 0.00225 0.00169 N9 3 0.51236 0.56810 -0.04069 11.00000 0.01045 0.02275 = 0.01804 0.00362 0.00218 -0.00194 AFIX 23 H9A 2 0.53001 0.57694 -0.09236 11.00000 -1.20000 H9B 2 0.54755 0.58324 0.00185 11.00000 -1.20000 AFIX 0 N10 3 0.37144 0.52341 -0.00838 11.00000 0.01001 0.01862 = 0.02206 0.00394 0.00160 0.00086 N11 3 -0.11393 0.67983 -0.41693 11.00000 0.01987 0.02213 = 0.02896 0.00764 0.00596 0.00012 AFIX 23 H11I 2 -0.05341 0.67607 -0.40256 11.00000 -1.20000 H11J 2 -0.12480 0.68118 -0.47556 11.00000 -1.20000 AFIX 0 N12 3 -0.26087 0.67292 -0.34747 11.00000 0.01470 0.01938 = 0.02045 0.00135 0.00154 -0.00176 N13 3 -0.14210 0.45801 -0.34064 11.00000 0.01420 0.01859 = 0.01836 -0.00211 0.00468 -0.00159 AFIX 23 H13C 2 -0.11184 0.44010 -0.29894 11.00000 -1.20000 H13D 2 -0.15734 0.43999 -0.38791 11.00000 -1.20000 AFIX 0 N14 3 -0.21176 0.53848 -0.33651 11.00000 0.01396 0.01409 = 0.01925 -0.00214 0.00356 -0.00040 N15 3 -0.53417 0.42025 -0.19887 11.00000 0.01460 0.01804 = 0.02732 -0.00107 0.00638 -0.00011 AFIX 23 H15A 2 -0.54072 0.41855 -0.14152 11.00000 -1.20000 H15B 2 -0.57979 0.40378 -0.22822 11.00000 -1.20000 AFIX 0 N16 3 -0.41887 0.47841 -0.24604 11.00000 0.01268 0.01400 = 0.02258 0.00180 0.00106 -0.00202 N17 3 -0.76673 0.61404 -0.24447 11.00000 0.01264 0.02094 = 0.01911 -0.00369 0.00033 0.00123 AFIX 23 H17A 2 -0.78592 0.62811 -0.19749 11.00000 -1.20000 H17B 2 -0.80423 0.62275 -0.29185 11.00000 -1.20000 AFIX 0 N18 3 -0.61463 0.57163 -0.24057 11.00000 0.00816 0.02067 = 0.01894 -0.00072 -0.00088 0.00227 N19 3 -0.48153 0.77981 -0.31447 11.00000 0.01523 0.01827 = 0.05348 0.00064 -0.00207 -0.00046 AFIX 23 H19A 2 -0.45510 0.80252 -0.28000 11.00000 -1.20000 H19B 2 -0.48814 0.79045 -0.36981 11.00000 -1.20000 AFIX 0 N20 3 -0.51257 0.69358 -0.29659 11.00000 0.01402 0.01538 = 0.02566 -0.00046 0.00013 0.00115 O1 4 0.38355 0.64917 -0.07264 11.00000 0.01321 0.01795 = 0.02244 -0.00082 0.00260 0.00089 O2 4 0.25949 0.59519 -0.02670 11.00000 0.01286 0.01411 = 0.02396 -0.00107 0.00386 0.00173 O3 4 0.02368 0.69786 0.01749 11.00000 0.01805 0.01593 = 0.02233 0.00069 0.00444 0.00038 O4 4 0.08577 0.61477 0.02706 11.00000 0.01119 0.01694 = 0.02058 0.00123 0.00632 0.00382 O5 4 -0.15244 0.53041 0.12187 11.00000 0.01345 0.01840 = 0.02518 -0.00105 0.00240 0.00188 O6 4 0.01390 0.53316 0.08815 11.00000 0.01417 0.01372 = 0.02577 0.00192 0.00502 0.00180 O7 4 0.10117 0.37816 0.10131 11.00000 0.01653 0.01746 = 0.02526 0.00176 0.00754 0.00142 O8 4 0.12587 0.46021 0.04451 11.00000 0.01268 0.01468 = 0.01901 0.00168 0.00284 0.00372 O9 4 0.42822 0.45107 -0.02229 11.00000 0.01489 0.01708 = 0.02436 0.00201 0.00316 0.00297 O10 4 0.29121 0.50227 0.00562 11.00000 0.00953 0.01673 = 0.02489 0.00300 0.00207 -0.00186 O11 4 -0.29121 0.74954 -0.34438 11.00000 0.01750 0.01627 = 0.03007 0.00301 -0.00262 -0.00082 O12 4 -0.34450 0.66539 -0.31933 11.00000 0.00966 0.01740 = 0.03166 -0.00093 0.00277 -0.00167 O13 4 -0.09811 0.57776 -0.38993 11.00000 0.01777 0.01872 = 0.02523 0.00152 0.00693 -0.00223 O14 4 -0.25789 0.58006 -0.33786 11.00000 0.01621 0.01339 = 0.02229 -0.00094 0.00234 0.00116 O15 4 -0.30424 0.42818 -0.25579 11.00000 0.01439 0.01698 = 0.02986 0.00014 0.00642 0.00021 O16 4 -0.36222 0.51185 -0.27274 11.00000 0.01301 0.01310 = 0.02267 0.00289 0.00398 -0.00198 O17 4 -0.66709 0.49928 -0.22615 11.00000 0.01461 0.01946 = 0.02039 0.00018 0.00171 -0.00207 O18 4 -0.52978 0.55201 -0.24121 11.00000 0.00903 0.01646 = 0.02228 0.00141 0.00127 0.00211 O19 4 -0.65849 0.69970 -0.26965 11.00000 0.01500 0.02008 = 0.02300 0.00186 0.00146 0.00210 O20 4 -0.52419 0.64644 -0.28972 11.00000 0.01381 0.01317 = 0.02330 0.00025 0.00231 -0.00093 C1 1 0.30571 0.66628 -0.06092 11.00000 0.01553 0.01667 = 0.01309 -0.00158 0.00111 -0.00055 C2 1 0.28641 0.71644 -0.07551 11.00000 0.01701 0.01507 = 0.01839 -0.00008 0.00114 0.00148 AFIX 13 H2 2 0.28769 0.72266 -0.13785 11.00000 -1.20000 AFIX 0 C3 1 0.35862 0.74609 -0.02648 11.00000 0.01715 0.01618 = 0.02986 -0.00224 0.00354 -0.00131 AFIX 23 H3A 2 0.41337 0.74454 -0.05600 11.00000 -1.20000 H3B 2 0.33795 0.77824 -0.02867 11.00000 -1.20000 AFIX 0 C4 1 0.38277 0.73268 0.06689 11.00000 0.02108 0.02701 = 0.02981 -0.00962 -0.00887 0.00473 AFIX 23 H4A 2 0.40092 0.70013 0.06926 11.00000 -1.20000 H4B 2 0.43506 0.75099 0.09063 11.00000 -1.20000 AFIX 0 C5 1 0.30840 0.73925 0.12295 11.00000 0.02425 0.02545 = 0.02035 -0.00534 -0.00758 0.00283 C6 1 0.27723 0.78338 0.13790 11.00000 0.02608 0.02555 = 0.02222 -0.00436 -0.00601 0.00454 AFIX 43 H6 2 0.30038 0.80879 0.10986 11.00000 -1.20000 AFIX 0 C7 1 0.21322 0.79018 0.19300 11.00000 0.03005 0.03470 = 0.02563 -0.00932 -0.00147 0.00807 AFIX 43 H7 2 0.19175 0.82014 0.20196 11.00000 -1.20000 AFIX 0 C8 1 0.18005 0.75331 0.23544 11.00000 0.03100 0.04070 = 0.03067 -0.00944 0.00387 -0.00331 AFIX 43 H8 2 0.13769 0.75806 0.27509 11.00000 -1.20000 AFIX 0 C9 1 0.20929 0.70957 0.21942 11.00000 0.02794 0.03679 = 0.03216 -0.00611 -0.00034 -0.00604 AFIX 43 H9 2 0.18605 0.68421 0.24752 11.00000 -1.20000 AFIX 0 C10 1 0.27190 0.70258 0.16296 11.00000 0.02517 0.02692 = 0.02734 -0.00396 -0.00639 0.00036 AFIX 43 H10 2 0.29021 0.67235 0.15135 11.00000 -1.20000 AFIX 0 C11 1 -0.02553 0.66546 0.04372 11.00000 0.01472 0.01689 = 0.01526 -0.00141 -0.00135 0.00044 C12 1 -0.11737 0.67576 0.07022 11.00000 0.01224 0.01616 = 0.02218 0.00063 0.00229 0.00263 AFIX 13 H12 2 -0.15506 0.68857 0.01946 11.00000 -1.20000 AFIX 0 C13 1 -0.11259 0.71152 0.14191 11.00000 0.02302 0.02007 = 0.03681 -0.01094 0.01303 -0.00137 AFIX 23 H13A 2 -0.17069 0.71194 0.16595 11.00000 -1.20000 H13B 2 -0.10403 0.74200 0.11673 11.00000 -1.20000 AFIX 0 C14 1 -0.03728 0.70368 0.21589 11.00000 0.03298 0.03531 = 0.02940 -0.01362 0.00810 -0.01042 AFIX 23 H14A 2 0.02086 0.70480 0.19197 11.00000 -1.20000 H14B 2 -0.03827 0.72940 0.25665 11.00000 -1.20000 AFIX 0 C15 1 -0.04158 0.65916 0.26560 11.00000 0.03320 0.04586 = 0.01924 -0.01036 0.00075 -0.01692 C16 1 -0.10558 0.65297 0.32238 11.00000 0.03032 0.05013 = 0.02758 -0.01357 0.00344 -0.01207 AFIX 43 H16 2 -0.14681 0.67679 0.33025 11.00000 -1.20000 AFIX 0 C17 1 -0.10970 0.61197 0.36796 11.00000 0.03397 0.06524 = 0.02542 -0.00820 0.00311 -0.01681 AFIX 43 H17 2 -0.15240 0.60842 0.40768 11.00000 -1.20000 AFIX 0 C18 1 -0.05122 0.57659 0.35489 11.00000 0.03497 0.06194 = 0.02763 0.00184 -0.00539 -0.00875 AFIX 43 H18 2 -0.05552 0.54834 0.38393 11.00000 -1.20000 AFIX 0 C19 1 0.01361 0.58246 0.29938 11.00000 0.02994 0.04861 = 0.02824 -0.00193 -0.00792 -0.00425 AFIX 43 H19 2 0.05447 0.55848 0.29140 11.00000 -1.20000 AFIX 0 C20 1 0.01855 0.62347 0.25556 11.00000 0.02585 0.05015 = 0.02294 -0.00185 -0.00208 -0.00758 AFIX 43 H20 2 0.06344 0.62737 0.21818 11.00000 -1.20000 AFIX 0 C21 1 -0.10705 0.49295 0.12142 11.00000 0.01211 0.01822 = 0.01822 -0.00175 0.00038 0.00084 C22 1 -0.15092 0.44718 0.13456 11.00000 0.01510 0.01869 = 0.02065 -0.00184 0.00247 -0.00004 AFIX 13 H22 2 -0.19208 0.44070 0.08160 11.00000 -1.20000 AFIX 0 C23 1 -0.20809 0.44805 0.20879 11.00000 0.01400 0.02158 = 0.02103 0.00171 0.00338 -0.00142 AFIX 23 H23A 2 -0.24152 0.41893 0.20958 11.00000 -1.20000 H23B 2 -0.25231 0.47311 0.19948 11.00000 -1.20000 AFIX 0 C24 1 -0.15281 0.45482 0.29594 11.00000 0.01765 0.05855 = 0.02018 -0.00552 0.00024 0.00837 AFIX 23 H24A 2 -0.11727 0.42690 0.31083 11.00000 -1.20000 H24B 2 -0.11061 0.48051 0.29203 11.00000 -1.20000 AFIX 0 C25 1 -0.21155 0.46472 0.36574 11.00000 0.01968 0.03202 = 0.02077 -0.00159 -0.00261 0.00206 C26 1 -0.23097 0.43156 0.42398 11.00000 0.02901 0.02565 = 0.02283 -0.00049 -0.00469 0.00183 AFIX 43 H26 2 -0.20702 0.40166 0.42056 11.00000 -1.20000 AFIX 0 C27 1 -0.28535 0.44191 0.48737 11.00000 0.02998 0.03334 = 0.02024 0.00299 -0.00359 -0.00606 AFIX 43 H27 2 -0.29808 0.41900 0.52706 11.00000 -1.20000 AFIX 0 C28 1 -0.32119 0.48540 0.49320 11.00000 0.02330 0.03576 = 0.01927 -0.00540 0.00247 -0.00326 AFIX 43 H28 2 -0.35870 0.49231 0.53625 11.00000 -1.20000 AFIX 0 C29 1 -0.30147 0.51850 0.43537 11.00000 0.02661 0.02615 = 0.03419 -0.00379 0.00186 0.00305 AFIX 43 H29 2 -0.32467 0.54855 0.43912 11.00000 -1.20000 AFIX 0 C30 1 -0.24804 0.50788 0.37216 11.00000 0.02128 0.02993 = 0.02487 0.00008 -0.00406 0.00479 AFIX 43 H30 2 -0.23604 0.53074 0.33210 11.00000 -1.20000 AFIX 0 C31 1 0.17431 0.38740 0.06660 11.00000 0.01676 0.01549 = 0.01668 -0.00210 0.00228 -0.00035 C32 1 0.24978 0.35300 0.07001 11.00000 0.01834 0.01413 = 0.02379 0.00048 0.00600 0.00268 AFIX 13 H32 2 0.22543 0.32219 0.05256 11.00000 -1.20000 AFIX 0 C33 1 0.29815 0.35074 0.16108 11.00000 0.02692 0.01886 = 0.02831 0.00540 0.00237 0.00630 AFIX 23 H33A 2 0.25640 0.33868 0.20007 11.00000 -1.20000 H33B 2 0.34897 0.32917 0.16197 11.00000 -1.20000 AFIX 0 C34 1 0.33301 0.39711 0.19377 11.00000 0.02943 0.02605 = 0.02913 -0.00112 -0.00847 0.00766 AFIX 23 H34A 2 0.28137 0.41635 0.20479 11.00000 -1.20000 H34B 2 0.36287 0.41215 0.14822 11.00000 -1.20000 AFIX 0 PART 1 C35 1 0.39861 0.39540 0.27509 10.75000 0.01778 0.02209 = 0.01668 0.00596 -0.00215 0.00536 C36 1 0.48786 0.40793 0.27610 10.75000 0.02457 0.02393 = 0.01875 0.00066 0.00301 -0.00239 AFIX 43 H36 2 0.50977 0.41706 0.22435 10.75000 -1.20000 AFIX 0 C37 1 0.54498 0.40736 0.35043 10.75000 0.02124 0.03265 = 0.02582 0.00394 0.00078 -0.00449 AFIX 43 H37 2 0.60544 0.41668 0.35009 10.75000 -1.20000 AFIX 0 C38 1 0.51404 0.39305 0.42646 10.75000 0.02517 0.02331 = 0.02407 0.00194 -0.00383 -0.00117 AFIX 43 H38 2 0.55355 0.39251 0.47789 10.75000 -1.20000 AFIX 0 C39 1 0.42571 0.37964 0.42704 10.75000 0.02310 0.03022 = 0.01865 0.00126 0.00086 -0.00292 AFIX 43 H39 2 0.40491 0.36921 0.47849 10.75000 -1.20000 AFIX 0 C40 1 0.36773 0.38154 0.35191 10.75000 0.01727 0.02869 = 0.02674 0.00540 0.00202 0.00167 AFIX 43 H40 2 0.30669 0.37337 0.35265 10.75000 -1.20000 AFIX 0 PART 2 same c45 > c50 C3A 1 0.37718 0.38874 0.28346 10.25000 0.03080 0.03110 = 0.04885 -0.01656 0.00323 0.01300 C3B 1 0.34296 0.36470 0.34975 10.25000 0.06666 0.03317 = 0.04007 0.00088 -0.01364 0.01803 AFIX 43 H3B1 2 0.28574 0.35063 0.34140 10.25000 -1.20000 AFIX 0 C3C 1 0.39497 0.36212 0.42743 10.25000 0.08370 0.08109 = 0.04313 -0.00896 -0.01306 0.02555 AFIX 43 H3C1 2 0.37153 0.34825 0.47478 10.25000 -1.20000 AFIX 0 C3D 1 0.48097 0.37956 0.43705 10.25000 0.08635 0.07592 = 0.03360 -0.02170 -0.02991 0.01635 AFIX 43 H3D1 2 0.51367 0.37865 0.49223 10.25000 -1.20000 AFIX 0 C3E 1 0.52175 0.39818 0.37085 10.25000 0.05810 0.04693 = 0.05219 -0.02517 -0.02602 0.02733 AFIX 43 H3E 2 0.58305 0.40673 0.37690 10.25000 -1.20000 AFIX 0 C3F 1 0.46632 0.40358 0.29412 10.25000 0.03788 0.04572 = 0.04680 -0.01632 -0.01152 0.01901 AFIX 43 H3F 2 0.49005 0.41787 0.24733 10.25000 -1.20000 AFIX 0 PART 0 C41 1 0.43604 0.49531 -0.02132 11.00000 0.01358 0.01913 = 0.01734 0.00376 -0.00252 0.00171 C42 1 0.52577 0.51752 -0.02966 11.00000 0.01456 0.02012 = 0.02116 0.00305 0.00158 -0.00093 AFIX 13 H42 2 0.54861 0.50533 -0.08250 11.00000 -1.20000 AFIX 0 C43 1 0.59325 0.50450 0.04744 11.00000 0.01032 0.02767 = 0.03425 0.00909 -0.00279 0.00076 AFIX 23 H43A 2 0.64970 0.52129 0.04301 11.00000 -1.20000 H43B 2 0.60654 0.47145 0.04394 11.00000 -1.20000 AFIX 0 C44 1 0.56220 0.51443 0.13587 11.00000 0.01737 0.04312 = 0.02671 0.01409 -0.00438 -0.00214 AFIX 23 H44A 2 0.50037 0.50284 0.13590 11.00000 -1.20000 H44B 2 0.60066 0.49685 0.17936 11.00000 -1.20000 AFIX 0 C45 1 0.56375 0.56405 0.16299 11.00000 0.01884 0.04131 = 0.02370 0.00899 0.00563 0.00502 C46 1 0.64486 0.58667 0.18316 11.00000 0.02445 0.04517 = 0.05541 -0.00216 0.01939 0.00234 AFIX 43 H46 2 0.69886 0.57134 0.17465 11.00000 -1.20000 AFIX 0 C47 1 0.64926 0.63105 0.21543 11.00000 0.04435 0.04655 = 0.06909 -0.00855 0.02854 -0.00422 AFIX 43 H47 2 0.70570 0.64485 0.23193 11.00000 -1.20000 AFIX 0 C48 1 0.57033 0.65528 0.22350 11.00000 0.06066 0.04290 = 0.06662 0.00223 0.03420 0.01138 AFIX 43 H48 2 0.57231 0.68607 0.24284 11.00000 -1.20000 AFIX 0 C49 1 0.48873 0.63314 0.20244 11.00000 0.04869 0.06361 = 0.03596 0.01435 0.01901 0.03174 AFIX 43 H49 2 0.43460 0.64909 0.20769 11.00000 -1.20000 AFIX 0 C50 1 0.48527 0.58837 0.17407 11.00000 0.02339 0.05978 = 0.02231 0.01171 0.00271 0.00884 AFIX 43 H50 2 0.42886 0.57379 0.16185 11.00000 -1.20000 AFIX 0 C51 1 -0.23991 0.71569 -0.35729 11.00000 0.01947 0.01852 = 0.01622 0.00250 -0.00326 -0.00112 C52 1 -0.14392 0.72292 -0.37897 11.00000 0.02203 0.02301 = 0.03500 0.00345 0.01024 -0.00324 AFIX 13 H52 2 -0.10651 0.72600 -0.32267 11.00000 -1.20000 AFIX 0 PART 1 C53 1 -0.12794 0.76611 -0.42741 10.75000 0.01296 0.01719 = 0.01726 0.00467 0.00001 -0.00612 AFIX 23 H53A 2 -0.06268 0.77096 -0.42629 10.75000 -1.20000 H53B 2 -0.15273 0.79234 -0.39801 10.75000 -1.20000 AFIX 0 C54 1 -0.17025 0.76517 -0.52099 10.75000 0.02104 0.02088 = 0.02400 0.00158 0.00222 0.00012 AFIX 23 H54A 2 -0.13234 0.74659 -0.55531 10.75000 -1.20000 H54B 2 -0.22979 0.75046 -0.52399 10.75000 -1.20000 AFIX 0 C55 1 -0.18031 0.81263 -0.55858 10.75000 0.01770 0.02223 = 0.01270 0.00107 0.00214 -0.00124 C56 1 -0.14073 0.82521 -0.63166 10.75000 0.03273 0.02587 = 0.02273 0.00721 0.00921 0.00053 AFIX 43 H56 2 -0.10565 0.80364 -0.65838 10.75000 -1.20000 AFIX 0 C57 1 -0.15251 0.86944 -0.66569 10.75000 0.03775 0.03302 = 0.03623 0.01141 0.00761 0.00016 AFIX 43 H57 2 -0.12196 0.87845 -0.71268 10.75000 -1.20000 AFIX 0 C58 1 -0.20863 0.89983 -0.63069 10.75000 0.02811 0.02584 = 0.03289 0.00729 0.00571 -0.00185 AFIX 43 H58 2 -0.22281 0.92838 -0.65762 10.75000 -1.20000 AFIX 0 C59 1 -0.24379 0.88836 -0.55643 10.75000 0.01941 0.02466 = 0.03117 0.00330 -0.00138 0.00278 AFIX 43 H59 2 -0.27775 0.91012 -0.52893 10.75000 -1.20000 AFIX 0 C60 1 -0.22973 0.84514 -0.52178 10.75000 0.01818 0.02232 = 0.02153 0.00156 0.00025 0.00270 AFIX 43 H60 2 -0.25509 0.83770 -0.47085 10.75000 -1.20000 AFIX 0 O56 4 -0.29502 0.76032 -0.77119 10.50000 0.01907 0.02469 = 0.03170 -0.00133 0.00820 0.00154 O60 4 -0.22048 0.83552 -0.85095 10.50000 0.02016 0.01149 = 0.02525 -0.00044 0.00100 -0.00381 PART 2 C5A 1 -0.17801 0.75237 -0.46171 10.25000 0.15096 0.05917 = 0.09494 0.03672 0.04701 0.02638 AFIX 23 H5A1 2 -0.23061 0.73557 -0.48929 10.25000 -1.20000 H5A2 2 -0.20183 0.78091 -0.43912 10.25000 -1.20000 AFIX 0 C5B 1 -0.12729 0.76751 -0.53463 10.25000 0.10514 0.05312 = 0.04379 0.02716 -0.01445 0.00489 AFIX 23 H5B1 2 -0.06949 0.78011 -0.50868 10.25000 -1.20000 H5B2 2 -0.11321 0.73955 -0.56596 10.25000 -1.20000 AFIX 0 same c45 > c50 C5C 1 -0.16496 0.80104 -0.59963 10.25000 0.08009 0.09519 = 0.07986 0.06578 -0.04320 -0.02643 C5D 1 -0.21261 0.77058 -0.67635 10.25000 0.12033 0.05796 = 0.05468 0.01940 0.01665 0.02520 AFIX 43 H5D 2 -0.21348 0.73825 -0.67096 10.25000 -1.20000 AFIX 0 C5E 1 -0.25429 0.79190 -0.75373 10.25000 0.05160 0.06894 = 0.05072 0.00331 0.00532 0.01880 AFIX 43 H5E 2 -0.29106 0.77545 -0.79620 10.25000 -1.20000 AFIX 0 C5F 1 -0.23639 0.83837 -0.76117 10.25000 0.04060 0.06546 = 0.08016 0.02712 0.00707 0.00737 AFIX 43 H5F 2 -0.25561 0.85397 -0.81289 10.25000 -1.20000 AFIX 0 C5G 1 -0.18617 0.86426 -0.68682 10.25000 0.05703 0.05752 = 0.06344 0.03843 0.00564 -0.00197 AFIX 43 H5G 2 -0.18352 0.89670 -0.68566 10.25000 -1.20000 AFIX 0 C5H 1 -0.14819 0.84016 -0.62669 10.25000 0.07789 0.06644 = 0.12428 0.04317 -0.03453 0.01249 AFIX 43 H5H 2 -0.09744 0.85429 -0.59626 10.25000 -1.20000 AFIX 0 PART 3 O61 4 -0.24325 0.81015 -0.85172 10.25000 0.01833 0.04384 = 0.03225 0.00558 -0.00047 0.00893 PART 0 C61 1 -0.13296 0.54090 -0.36410 11.00000 0.01625 0.01775 = 0.01421 -0.00210 -0.00016 -0.00198 C62 1 -0.08243 0.49614 -0.36364 11.00000 0.01244 0.01798 = 0.01586 -0.00113 0.00059 -0.00261 AFIX 13 H62 2 -0.02978 0.49790 -0.31903 11.00000 -1.20000 AFIX 0 C63 1 -0.04819 0.48877 -0.45080 11.00000 0.01799 0.02293 = 0.01548 -0.00129 0.00392 0.00100 AFIX 23 H63A 2 -0.09996 0.48674 -0.49531 11.00000 -1.20000 H63B 2 -0.01197 0.51555 -0.46416 11.00000 -1.20000 AFIX 0 C64 1 0.00833 0.44569 -0.45387 11.00000 0.02786 0.02165 = 0.02384 -0.00026 0.01296 -0.00076 AFIX 23 H64A 2 0.06097 0.44839 -0.41047 11.00000 -1.20000 H64B 2 -0.02734 0.41924 -0.43788 11.00000 -1.20000 AFIX 0 C65 1 0.04065 0.43610 -0.53936 11.00000 0.01513 0.03161 = 0.02190 -0.00416 0.00313 0.00499 C66 1 0.02835 0.39265 -0.57484 11.00000 0.03536 0.03056 = 0.03036 -0.00805 -0.00416 0.01515 AFIX 43 H66 2 -0.00274 0.37004 -0.54642 11.00000 -1.20000 AFIX 0 C67 1 0.06145 0.38215 -0.65192 11.00000 0.06310 0.05544 = 0.02638 -0.01678 -0.01247 0.04061 AFIX 43 H67 2 0.05267 0.35242 -0.67563 11.00000 -1.20000 AFIX 0 C68 1 0.10617 0.41410 -0.69340 11.00000 0.04894 0.08287 = 0.01856 -0.01215 -0.00088 0.04254 AFIX 43 H68 2 0.12901 0.40648 -0.74550 11.00000 -1.20000 AFIX 0 C69 1 0.11848 0.45749 -0.66015 11.00000 0.02399 0.07474 = 0.02183 -0.00115 0.00411 0.00448 AFIX 43 H69 2 0.14966 0.47982 -0.68918 11.00000 -1.20000 AFIX 0 C70 1 0.08470 0.46845 -0.58322 11.00000 0.02663 0.05131 = 0.02097 -0.00696 0.00558 -0.01034 AFIX 43 H70 2 0.09215 0.49854 -0.56087 11.00000 -1.20000 AFIX 0 C71 1 -0.38544 0.43772 -0.23980 11.00000 0.01617 0.01469 = 0.01974 -0.00100 0.00265 0.00002 C72 1 -0.44622 0.39987 -0.21455 11.00000 0.01583 0.01321 = 0.02385 0.00145 0.00432 0.00064 AFIX 13 H72 2 -0.41835 0.38574 -0.16016 11.00000 -1.20000 AFIX 0 C73 1 -0.45514 0.36307 -0.28440 11.00000 0.02214 0.01391 = 0.02176 -0.00028 0.00568 -0.00081 AFIX 23 H73A 2 -0.39462 0.35389 -0.29705 11.00000 -1.20000 H73B 2 -0.48684 0.37624 -0.33725 11.00000 -1.20000 AFIX 0 C74 1 -0.50600 0.32030 -0.25932 11.00000 0.02599 0.01493 = 0.02563 -0.00176 0.00666 -0.00417 AFIX 23 H74A 2 -0.47714 0.30822 -0.20430 11.00000 -1.20000 H74B 2 -0.56826 0.32879 -0.25140 11.00000 -1.20000 AFIX 0 C75 1 -0.50691 0.28373 -0.32675 11.00000 0.02046 0.01812 = 0.01767 0.00223 0.00198 -0.00488 C76 1 -0.57377 0.28208 -0.39569 11.00000 0.01650 0.04925 = 0.02854 -0.00331 0.00071 0.00337 AFIX 43 H76 2 -0.62013 0.30429 -0.40057 11.00000 -1.20000 AFIX 0 C77 1 -0.57272 0.24791 -0.45744 11.00000 0.02274 0.07822 = 0.02980 -0.01724 -0.00128 -0.01408 AFIX 43 H77 2 -0.61819 0.24729 -0.50439 11.00000 -1.20000 AFIX 0 C78 1 -0.50620 0.21483 -0.45124 11.00000 0.04877 0.03537 = 0.03047 -0.01551 0.01543 -0.01988 AFIX 43 H78 2 -0.50652 0.19121 -0.49270 11.00000 -1.20000 AFIX 0 C79 1 -0.43952 0.21694 -0.38357 11.00000 0.04878 0.02299 = 0.02538 0.00467 0.01051 0.00612 AFIX 43 H79 2 -0.39348 0.19455 -0.37856 11.00000 -1.20000 AFIX 0 C80 1 -0.43893 0.25129 -0.32290 11.00000 0.03145 0.02628 = 0.01942 0.00003 -0.00249 0.00716 AFIX 43 H80 2 -0.39135 0.25272 -0.27796 11.00000 -1.20000 AFIX 0 C81 1 -0.67882 0.54299 -0.23277 11.00000 0.01348 0.02041 = 0.01298 0.00003 -0.00139 -0.00218 C82 1 -0.77173 0.56288 -0.23386 11.00000 0.01204 0.01949 = 0.01557 0.00060 0.00080 0.00087 AFIX 13 H82 2 -0.79339 0.55648 -0.17721 11.00000 -1.20000 AFIX 0 C83 1 -0.83658 0.54015 -0.30326 11.00000 0.01300 0.02498 = 0.01912 0.00144 0.00023 -0.00248 AFIX 23 H83A 2 -0.89379 0.55718 -0.30826 11.00000 -1.20000 H83B 2 -0.84898 0.50870 -0.28456 11.00000 -1.20000 AFIX 0 C84 1 -0.80352 0.53768 -0.39202 11.00000 0.01984 0.02329 = 0.01699 -0.00283 -0.00461 -0.00046 AFIX 23 H84A 2 -0.74331 0.52360 -0.38584 11.00000 -1.20000 H84B 2 -0.84385 0.51712 -0.42836 11.00000 -1.20000 AFIX 0 C85 1 -0.79825 0.58296 -0.43820 11.00000 0.02264 0.02759 = 0.01220 -0.00226 0.00044 -0.00118 C86 1 -0.87632 0.60540 -0.47190 11.00000 0.02556 0.02958 = 0.02103 -0.00096 -0.00341 -0.00110 AFIX 43 H86 2 -0.93319 0.59262 -0.46521 11.00000 -1.20000 AFIX 0 C87 1 -0.87040 0.64659 -0.51535 11.00000 0.03731 0.02941 = 0.02213 0.00198 -0.00350 0.00396 AFIX 43 H87 2 -0.92354 0.66153 -0.53897 11.00000 -1.20000 AFIX 0 C88 1 -0.78827 0.66601 -0.52454 11.00000 0.04843 0.02523 = 0.02221 0.00104 0.00549 -0.00426 AFIX 43 H88 2 -0.78486 0.69398 -0.55468 11.00000 -1.20000 AFIX 0 C89 1 -0.71090 0.64432 -0.48939 11.00000 0.03566 0.03434 = 0.02293 -0.00290 0.01062 -0.01125 AFIX 43 H89 2 -0.65425 0.65793 -0.49383 11.00000 -1.20000 AFIX 0 C90 1 -0.71605 0.60280 -0.44775 11.00000 0.02423 0.03269 = 0.01593 -0.00344 0.00316 -0.00309 AFIX 43 H90 2 -0.66259 0.58770 -0.42544 11.00000 -1.20000 AFIX 0 C91 1 -0.58286 0.71765 -0.28559 11.00000 0.01647 0.01553 = 0.01887 0.00144 -0.00170 0.00234 C92 1 -0.57167 0.76917 -0.28770 11.00000 0.01648 0.01736 = 0.03017 -0.00054 -0.00323 0.00173 AFIX 13 H92 2 -0.57327 0.78095 -0.22824 11.00000 -1.20000 AFIX 0 C93 1 -0.64882 0.79182 -0.34528 11.00000 0.01579 0.01579 = 0.02907 0.00337 0.00329 0.00229 AFIX 23 H93A 2 -0.70534 0.78710 -0.31966 11.00000 -1.20000 H93B 2 -0.63781 0.82514 -0.34737 11.00000 -1.20000 AFIX 0 C94 1 -0.65946 0.77308 -0.43578 11.00000 0.02687 0.02325 = 0.02485 0.00136 0.00472 0.00811 AFIX 23 H94A 2 -0.60263 0.77761 -0.46097 11.00000 -1.20000 H94B 2 -0.67051 0.73977 -0.43341 11.00000 -1.20000 AFIX 0 C95 1 -0.73458 0.79493 -0.49390 11.00000 0.02679 0.01911 = 0.02366 -0.00010 0.00248 0.00582 C96 1 -0.82410 0.78677 -0.48359 11.00000 0.02796 0.02968 = 0.03351 0.00858 0.00380 0.00502 AFIX 43 H96 2 -0.83858 0.76771 -0.43823 11.00000 -1.20000 AFIX 0 C97 1 -0.89234 0.80607 -0.53854 11.00000 0.02815 0.03119 = 0.04315 -0.00025 0.00022 0.00602 AFIX 43 H97 2 -0.95295 0.79944 -0.53161 11.00000 -1.20000 AFIX 0 C98 1 -0.87227 0.83504 -0.60365 11.00000 0.04131 0.02648 = 0.03029 -0.00321 -0.00899 0.00964 AFIX 43 H98 2 -0.91910 0.84861 -0.64066 11.00000 -1.20000 AFIX 0 C99 1 -0.78419 0.84410 -0.61452 11.00000 0.04790 0.02037 = 0.02270 0.00042 -0.00307 0.00145 AFIX 43 H99 2 -0.77008 0.86413 -0.65863 11.00000 -1.20000 AFIX 0 C100 1 -0.71636 0.82373 -0.56050 11.00000 0.03192 0.02254 = 0.02375 -0.00114 -0.00052 0.00101 AFIX 43 H100 2 -0.65587 0.82956 -0.56911 11.00000 -1.20000 AFIX 0 O110 4 0.24319 0.58661 0.15961 11.00000 0.06665 0.02121 = 0.02778 0.00438 -0.02432 -0.00917 O111 4 0.21184 0.51637 0.18941 11.00000 0.05033 0.03517 = 0.01959 0.00709 -0.01163 -0.01905 C110 1 0.24687 0.55398 0.21139 11.00000 0.01555 0.02527 = 0.01596 -0.00102 -0.00017 0.00063 C111 1 0.29547 0.56035 0.30113 11.00000 0.02660 0.02641 = 0.01488 -0.00491 -0.00578 0.00123 AFIX 23 H11A 2 0.25087 0.56124 0.34290 11.00000 -1.20000 H11B 2 0.32720 0.59005 0.30391 11.00000 -1.20000 AFIX 0 C112 1 0.36294 0.52214 0.32614 11.00000 0.02541 0.02635 = 0.01650 -0.00480 -0.00684 0.00452 AFIX 23 H11C 2 0.33138 0.49240 0.32118 11.00000 -1.20000 H11D 2 0.40845 0.52195 0.28523 11.00000 -1.20000 AFIX 0 C113 1 -0.58967 0.52685 -0.58316 11.00000 0.02624 0.02142 = 0.01975 -0.00180 -0.00968 0.00051 AFIX 23 H11E 2 -0.63533 0.52760 -0.54243 11.00000 -1.20000 H11F 2 -0.55198 0.49948 -0.56987 11.00000 -1.20000 AFIX 0 C114 1 -0.53094 0.56947 -0.56936 11.00000 0.02622 0.02752 = 0.01330 -0.00018 -0.00488 -0.00106 AFIX 23 H11G 2 -0.48479 0.56837 -0.60957 11.00000 -1.20000 H11H 2 -0.56855 0.59673 -0.58396 11.00000 -1.20000 AFIX 0 C115 1 -0.48454 0.57535 -0.47938 11.00000 0.01576 0.02374 = 0.01328 -0.00005 0.00085 0.00289 O112 4 -0.43320 0.60892 -0.46165 11.00000 0.03136 0.02413 = 0.01762 0.00298 -0.00528 -0.00781 O113 4 -0.49810 0.54728 -0.42089 11.00000 0.03268 0.02504 = 0.01547 0.00286 -0.00616 -0.01005 O200 4 0.10407 0.52684 -0.09490 11.00000 0.01236 0.01849 = 0.01439 -0.00004 -0.00218 -0.00108 O201 4 0.07454 0.46357 -0.17138 11.00000 0.01565 0.01912 = 0.02137 -0.00617 0.00070 -0.00032 C200 1 0.05062 0.49731 -0.13007 11.00000 0.01552 0.01752 = 0.01134 0.00158 0.00198 0.00226 C201 1 -0.04853 0.50398 -0.12172 11.00000 0.01166 0.01704 = 0.02103 -0.00314 0.00062 0.00052 AFIX 23 H20A 2 -0.08376 0.48464 -0.16473 11.00000 -1.20000 H20B 2 -0.06092 0.49341 -0.06443 11.00000 -1.20000 AFIX 0 C202 1 -0.07965 0.55330 -0.13373 11.00000 0.01409 0.01865 = 0.01627 -0.00278 0.00110 -0.00023 AFIX 23 H20C 2 -0.07464 0.56287 -0.19335 11.00000 -1.20000 H20D 2 -0.04036 0.57335 -0.09530 11.00000 -1.20000 AFIX 0 C203 1 -0.17618 0.55900 -0.11447 11.00000 0.01309 0.01884 = 0.01762 -0.00092 0.00037 0.00224 AFIX 23 H20E 2 -0.18092 0.54986 -0.05457 11.00000 -1.20000 H20F 2 -0.21526 0.53853 -0.15224 11.00000 -1.20000 AFIX 0 C204 1 -0.20840 0.60829 -0.12779 11.00000 0.01138 0.01901 = 0.01630 -0.00135 0.00169 0.00067 AFIX 23 H20G 2 -0.16817 0.62907 -0.09185 11.00000 -1.20000 H20H 2 -0.20681 0.61710 -0.18834 11.00000 -1.20000 AFIX 0 C205 1 -0.30298 0.61287 -0.10412 11.00000 0.01235 0.01308 = 0.01713 0.00050 -0.00024 0.00074 O202 4 -0.31513 0.62451 -0.02950 11.00000 0.01405 0.02385 = 0.01491 -0.00312 0.00000 0.00188 O203 4 -0.36676 0.60274 -0.16123 11.00000 0.01266 0.01990 = 0.01516 -0.00353 -0.00304 0.00000 N350 3 0.02053 0.65754 0.76680 11.00000 0.01794 0.02858 = 0.02685 0.00005 0.00141 0.00328 O350 4 0.07635 0.65644 0.83089 11.00000 0.03028 0.07515 = 0.01831 -0.00906 -0.00180 0.00951 O351 4 0.04804 0.65815 0.69366 11.00000 0.01977 0.05481 = 0.02216 0.00306 0.00505 0.00485 O352 4 -0.06119 0.65731 0.77275 11.00000 0.01787 0.03629 = 0.03153 0.00605 0.00825 0.00586 N360 3 0.54852 0.35829 0.01253 11.00000 0.02591 0.02755 = 0.04485 -0.00120 0.00698 0.00681 O360 4 0.61892 0.37728 -0.00276 11.00000 0.02833 0.05567 = 0.05098 0.00680 0.00576 -0.00432 O361 4 0.53279 0.35097 0.08754 11.00000 0.05880 0.04523 = 0.03769 -0.00240 0.01486 0.00656 O362 4 0.49190 0.34630 -0.04802 11.00000 0.03211 0.03142 = 0.03899 0.00021 0.00604 0.00250 O400 4 0.24665 0.43227 -0.14935 11.00000 0.01766 0.01895 = 0.02141 0.00120 0.00362 0.00125 O401 4 -0.35419 0.73805 -0.16665 11.00000 0.02277 0.02425 = 0.02800 -0.00116 0.00156 -0.00185 O402 4 -0.57438 0.46629 -0.38712 11.00000 0.04588 0.04416 = 0.02498 -0.00523 0.00271 -0.02277 O500 4 0.55797 0.69113 -0.04082 11.00000 0.01806 0.02088 = 0.03495 -0.00429 0.00123 0.00037 O501 4 0.95312 0.39867 -0.21218 11.00000 0.02678 0.02370 = 0.02989 -0.00285 -0.00023 -0.00513 O502 4 1.01448 0.78940 0.00737 11.00000 0.04209 0.02229 = 0.04678 -0.00115 0.00998 -0.00060 O503 4 0.83864 0.34273 0.02246 11.00000 0.03366 0.03697 = 0.02873 -0.00462 0.00177 -0.00662 O505 4 0.83354 0.72432 -0.13908 11.00000 0.02405 0.03341 = 0.03305 0.00152 0.00205 -0.00238 O506 4 0.72610 0.33666 0.15339 11.00000 0.04256 0.05017 = 0.03444 -0.00240 0.00163 -0.00747 O507 4 0.81741 0.40497 -0.10561 11.00000 0.02911 0.04357 = 0.04443 0.00762 0.00335 -0.00126 O508 4 0.60997 0.76480 0.06987 11.00000 0.04256 0.04552 = 0.05675 -0.02057 -0.00743 0.00402 O509 4 1.03901 0.32214 -0.16316 11.00000 0.06953 0.03362 = 0.08810 0.01733 0.03578 0.01237 O510 4 0.70585 0.64702 0.44979 11.00000 0.03706 0.05776 = 0.05365 0.00470 0.01078 0.00401 O511 4 0.05426 0.29812 0.17147 11.00000 0.03658 0.02144 = 0.07423 0.00562 0.01903 -0.00050 PART 1 O513 4 0.11859 0.78656 0.79655 10.50000 0.02390 0.05198 = 0.03631 0.01073 0.00275 0.00828 O512 4 0.16368 0.72479 0.68095 10.50000 0.03332 0.03405 = 0.02241 0.00046 0.00165 0.00328 PART 2 O515 4 0.16754 0.73059 0.72323 10.50000 0.01622 0.03395 = 0.09298 -0.00077 -0.00578 0.00391 O514 4 0.10905 0.81548 0.75598 10.50000 0.03243 0.08428 = 0.05851 -0.03218 0.00495 0.01123 PART 0 HKLF 4 END ; _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^)+(0.0381P)^2^+4.1791P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.022(3) _refine_ls_number_reflns 38740 _refine_ls_number_parameters 1938 _refine_ls_number_restraints 170 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0676 _refine_ls_wR_factor_gt 0.0669 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.107 _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 0.163361(8) 0.542098(4) 0.044010(7) 0.01181(3) Uani 1 1 d . . . Gd2 Gd -0.408760(8) 0.591082(4) -0.305724(8) 0.01264(3) Uani 1 1 d . . . Cu1 Cu 0.38420(2) 0.585525(11) -0.03635(2) 0.01348(6) Uani 1 1 d . . . Cu2 Cu 0.13224(2) 0.670501(11) -0.01468(2) 0.01469(6) Uani 1 1 d . . . Cu3 Cu -0.07568(2) 0.579077(11) 0.09131(2) 0.01410(6) Uani 1 1 d . . . Cu4 Cu 0.03158(2) 0.433737(11) 0.09932(2) 0.01450(6) Uani 1 1 d . . . Cu5 Cu 0.30421(2) 0.436780(11) -0.00530(2) 0.01492(6) Uani 1 1 d . . . Cu6 Cu -0.40069(2) 0.723744(12) -0.30676(2) 0.01851(7) Uani 1 1 d . . . Cu7 Cu -0.17996(2) 0.627068(11) -0.37316(2) 0.01643(6) Uani 1 1 d . . . Cu8 Cu -0.25393(2) 0.482875(11) -0.29801(2) 0.01429(6) Uani 1 1 d . . . Cu9 Cu -0.54257(2) 0.486308(11) -0.23699(2) 0.01425(6) Uani 1 1 d . . . Cu10 Cu -0.64161(2) 0.634498(11) -0.25773(2) 0.01470(6) Uani 1 1 d . . . N1 N 0.19345(15) 0.72682(8) -0.05406(15) 0.0168(4) Uani 1 1 d . . . H1A H 0.1601 0.7386 -0.1015 0.020 Uiso 1 1 calc R . . H1B H 0.1965 0.7486 -0.0117 0.020 Uiso 1 1 calc R . . N2 N 0.24044(15) 0.64147(8) -0.03794(15) 0.0150(4) Uani 1 1 d . . . N3 N -0.15921(15) 0.63170(8) 0.09443(15) 0.0161(4) Uani 1 1 d . . . H3C H -0.2098 0.6262 0.0574 0.019 Uiso 1 1 calc R . . H3D H -0.1762 0.6344 0.1486 0.019 Uiso 1 1 calc R . . N4 N 0.00056(15) 0.62333(8) 0.04944(15) 0.0160(4) Uani 1 1 d . . . N5 N -0.08112(16) 0.41068(9) 0.14165(17) 0.0204(5) Uani 1 1 d . . . H5A H -0.1018 0.3857 0.1100 0.024 Uiso 1 1 calc R . . H5B H -0.0694 0.4017 0.1978 0.024 Uiso 1 1 calc R . . N6 N -0.02347(15) 0.49122(8) 0.10764(15) 0.0171(4) Uani 1 1 d . . . N7 N 0.31285(17) 0.36852(8) 0.00946(17) 0.0208(5) Uani 1 1 d . . . H7A H 0.2991 0.3544 -0.0426 0.025 Uiso 1 1 calc R . . H7B H 0.3704 0.3606 0.0302 0.025 Uiso 1 1 calc R . . N8 N 0.19020(15) 0.42706(8) 0.03637(15) 0.0161(4) Uani 1 1 d . . . N9 N 0.51233(15) 0.56808(8) -0.04068(15) 0.0170(4) Uani 1 1 d . . . H9A H 0.5300 0.5769 -0.0923 0.020 Uiso 1 1 calc R . . H9B H 0.5475 0.5832 0.0019 0.020 Uiso 1 1 calc R . . N10 N 0.37142(15) 0.52339(8) -0.00840(16) 0.0169(4) Uani 1 1 d . . . N11 N -0.11394(17) 0.67982(9) -0.41692(18) 0.0234(5) Uani 1 1 d . D . H11I H -0.0534 0.6761 -0.4025 0.028 Uiso 1 1 calc R . . H11J H -0.1248 0.6811 -0.4756 0.028 Uiso 1 1 calc R . . N12 N -0.26088(16) 0.67293(8) -0.34748(15) 0.0183(4) Uani 1 1 d . . . N13 N -0.14208(15) 0.45801(8) -0.34063(15) 0.0169(4) Uani 1 1 d . . . H13C H -0.1118 0.4401 -0.2989 0.020 Uiso 1 1 calc R . . H13D H -0.1573 0.4400 -0.3879 0.020 Uiso 1 1 calc R . . N14 N -0.21175(14) 0.53848(8) -0.33652(14) 0.0157(4) Uani 1 1 d . . . N15 N -0.53416(16) 0.42026(8) -0.19888(17) 0.0197(5) Uani 1 1 d . . . H15A H -0.5407 0.4186 -0.1415 0.024 Uiso 1 1 calc R . . H15B H -0.5798 0.4038 -0.2282 0.024 Uiso 1 1 calc R . . N16 N -0.41885(15) 0.47840(8) -0.24602(15) 0.0165(4) Uani 1 1 d . . . N17 N -0.76671(16) 0.61402(8) -0.24446(16) 0.0177(4) Uani 1 1 d . . . H17A H -0.7859 0.6281 -0.1975 0.021 Uiso 1 1 calc R . . H17B H -0.8042 0.6227 -0.2918 0.021 Uiso 1 1 calc R . . N18 N -0.61463(14) 0.57162(8) -0.24057(15) 0.0161(4) Uani 1 1 d . . . N19 N -0.48155(17) 0.77980(9) -0.3144(2) 0.0294(6) Uani 1 1 d . . . H19A H -0.4551 0.8025 -0.2800 0.035 Uiso 1 1 calc R . . H19B H -0.4881 0.7905 -0.3698 0.035 Uiso 1 1 calc R . . N20 N -0.51257(16) 0.69359(8) -0.29659(16) 0.0186(4) Uani 1 1 d . . . O1 O 0.38355(13) 0.64916(7) -0.07264(13) 0.0178(4) Uani 1 1 d . . . O2 O 0.25951(12) 0.59519(7) -0.02671(13) 0.0168(4) Uani 1 1 d . . . O3 O 0.02366(13) 0.69786(7) 0.01749(13) 0.0186(4) Uani 1 1 d . . . O4 O 0.08577(12) 0.61478(7) 0.02707(13) 0.0159(4) Uani 1 1 d . . . O5 O -0.15241(13) 0.53041(7) 0.12188(13) 0.0190(4) Uani 1 1 d . . . O6 O 0.01390(13) 0.53316(6) 0.08818(13) 0.0176(4) Uani 1 1 d . . . O7 O 0.10116(13) 0.37817(7) 0.10131(14) 0.0193(4) Uani 1 1 d . . . O8 O 0.12587(13) 0.46022(6) 0.04452(12) 0.0154(4) Uani 1 1 d . . . O9 O 0.42820(13) 0.45108(7) -0.02229(13) 0.0187(4) Uani 1 1 d . . . O10 O 0.29121(12) 0.50227(7) 0.00561(13) 0.0170(4) Uani 1 1 d . . . O11 O -0.29121(14) 0.74951(7) -0.34439(14) 0.0216(4) Uani 1 1 d . . . O12 O -0.34452(13) 0.66539(7) -0.31931(14) 0.0196(4) Uani 1 1 d . . . O13 O -0.09816(14) 0.57776(7) -0.38993(14) 0.0203(4) Uani 1 1 d . . . O14 O -0.25788(13) 0.58006(6) -0.33784(13) 0.0173(4) Uani 1 1 d . . . O15 O -0.30426(13) 0.42817(7) -0.25580(14) 0.0202(4) Uani 1 1 d . . . O16 O -0.36222(13) 0.51185(6) -0.27272(13) 0.0161(4) Uani 1 1 d . . . O17 O -0.66709(13) 0.49928(7) -0.22616(13) 0.0182(4) Uani 1 1 d . . . O18 O -0.52979(12) 0.55200(6) -0.24121(13) 0.0159(4) Uani 1 1 d . . . O19 O -0.65850(13) 0.69970(7) -0.26966(13) 0.0195(4) Uani 1 1 d . . . O20 O -0.52419(13) 0.64644(6) -0.28972(13) 0.0168(4) Uani 1 1 d . . . C1 C 0.30572(18) 0.66628(9) -0.06091(16) 0.0152(5) Uani 1 1 d . . . C2 C 0.28640(18) 0.71646(9) -0.07551(18) 0.0168(5) Uani 1 1 d . . . H2 H 0.2877 0.7227 -0.1378 0.020 Uiso 1 1 calc R . . C3 C 0.35863(19) 0.74609(10) -0.0265(2) 0.0210(5) Uani 1 1 d . . . H3A H 0.4134 0.7445 -0.0560 0.025 Uiso 1 1 calc R . . H3B H 0.3380 0.7782 -0.0287 0.025 Uiso 1 1 calc R . . C4 C 0.3828(2) 0.73269(11) 0.0669(2) 0.0268(6) Uani 1 1 d . . . H4A H 0.4010 0.7002 0.0693 0.032 Uiso 1 1 calc R . . H4B H 0.4350 0.7510 0.0906 0.032 Uiso 1 1 calc R . . C5 C 0.3084(2) 0.73922(11) 0.12298(19) 0.0241(6) Uani 1 1 d . . . C6 C 0.2772(2) 0.78338(11) 0.1379(2) 0.0253(6) Uani 1 1 d . . . H6 H 0.3004 0.8088 0.1099 0.030 Uiso 1 1 calc R . . C7 C 0.2132(2) 0.79015(12) 0.1930(2) 0.0305(7) Uani 1 1 d . . . H7 H 0.1916 0.8201 0.2020 0.037 Uiso 1 1 calc R . . C8 C 0.1800(2) 0.75330(13) 0.2354(2) 0.0341(7) Uani 1 1 d . . . H8 H 0.1377 0.7580 0.2751 0.041 Uiso 1 1 calc R . . C9 C 0.2093(2) 0.70958(13) 0.2194(2) 0.0326(7) Uani 1 1 d . . . H9 H 0.1860 0.6842 0.2474 0.039 Uiso 1 1 calc R . . C10 C 0.2719(2) 0.70259(11) 0.1629(2) 0.0272(6) Uani 1 1 d . . . H10 H 0.2903 0.6724 0.1514 0.033 Uiso 1 1 calc R . . C11 C -0.02552(18) 0.66546(9) 0.04369(17) 0.0158(5) Uani 1 1 d . . . C12 C -0.11736(18) 0.67575(9) 0.07026(18) 0.0169(5) Uani 1 1 d . . . H12 H -0.1551 0.6886 0.0195 0.020 Uiso 1 1 calc R . . C13 C -0.1126(2) 0.71152(11) 0.1419(2) 0.0260(6) Uani 1 1 d . . . H13A H -0.1707 0.7119 0.1659 0.031 Uiso 1 1 calc R . . H13B H -0.1041 0.7420 0.1167 0.031 Uiso 1 1 calc R . . C14 C -0.0373(2) 0.70368(13) 0.2159(2) 0.0322(7) Uani 1 1 d . . . H14A H 0.0208 0.7048 0.1920 0.039 Uiso 1 1 calc R . . H14B H -0.0383 0.7294 0.2566 0.039 Uiso 1 1 calc R . . C15 C -0.0416(2) 0.65921(14) 0.2656(2) 0.0329(7) Uani 1 1 d . . . C16 C -0.1056(2) 0.65300(15) 0.3224(2) 0.0361(8) Uani 1 1 d . . . H16 H -0.1469 0.6768 0.3303 0.043 Uiso 1 1 calc R . . C17 C -0.1097(3) 0.61199(16) 0.3680(2) 0.0415(9) Uani 1 1 d . . . H17 H -0.1524 0.6084 0.4077 0.050 Uiso 1 1 calc R . . C18 C -0.0512(3) 0.57664(17) 0.3549(2) 0.0422(9) Uani 1 1 d . . . H18 H -0.0556 0.5484 0.3840 0.051 Uiso 1 1 calc R . . C19 C 0.0136(2) 0.58247(15) 0.2994(2) 0.0366(8) Uani 1 1 d . . . H19 H 0.0544 0.5585 0.2915 0.044 Uiso 1 1 calc R . . C20 C 0.0185(2) 0.62347(14) 0.2556(2) 0.0333(7) Uani 1 1 d . . . H20 H 0.0634 0.6274 0.2182 0.040 Uiso 1 1 calc R . . C21 C -0.10705(18) 0.49296(9) 0.12143(17) 0.0163(5) Uani 1 1 d . . . C22 C -0.15092(18) 0.44720(9) 0.13455(18) 0.0181(5) Uani 1 1 d . . . H22 H -0.1921 0.4407 0.0816 0.022 Uiso 1 1 calc R . . C23 C -0.20806(18) 0.44807(10) 0.20883(18) 0.0188(5) Uani 1 1 d . . . H23A H -0.2415 0.4189 0.2096 0.023 Uiso 1 1 calc R . . H23B H -0.2523 0.4731 0.1995 0.023 Uiso 1 1 calc R . . C24 C -0.1528(2) 0.45485(15) 0.2959(2) 0.0323(8) Uani 1 1 d . . . H24A H -0.1172 0.4270 0.3108 0.039 Uiso 1 1 calc R . . H24B H -0.1107 0.4806 0.2920 0.039 Uiso 1 1 calc R . . C25 C -0.2115(2) 0.46469(12) 0.3657(2) 0.0246(6) Uani 1 1 d . . . C26 C -0.2309(2) 0.43159(11) 0.4240(2) 0.0264(6) Uani 1 1 d . . . H26 H -0.2070 0.4017 0.4206 0.032 Uiso 1 1 calc R . . C27 C -0.2854(2) 0.44194(12) 0.4873(2) 0.0284(6) Uani 1 1 d . . . H27 H -0.2981 0.4190 0.5270 0.034 Uiso 1 1 calc R . . C28 C -0.3212(2) 0.48539(12) 0.49317(19) 0.0261(6) Uani 1 1 d . . . H28 H -0.3587 0.4923 0.5362 0.031 Uiso 1 1 calc R . . C29 C -0.3014(2) 0.51848(12) 0.4354(2) 0.0290(7) Uani 1 1 d . . . H29 H -0.3246 0.5485 0.4392 0.035 Uiso 1 1 calc R . . C30 C -0.2481(2) 0.50784(11) 0.3722(2) 0.0259(6) Uani 1 1 d . . . H30 H -0.2361 0.5307 0.3321 0.031 Uiso 1 1 calc R . . C31 C 0.17429(18) 0.38742(9) 0.06660(17) 0.0163(5) Uani 1 1 d . . . C32 C 0.24977(19) 0.35301(9) 0.07004(19) 0.0185(5) Uani 1 1 d . . . H32 H 0.2254 0.3222 0.0526 0.022 Uiso 1 1 calc R . . C33 C 0.2981(2) 0.35074(10) 0.1611(2) 0.0247(6) Uani 1 1 d . B . H33A H 0.2563 0.3387 0.2001 0.030 Uiso 1 1 calc R . . H33B H 0.3489 0.3292 0.1620 0.030 Uiso 1 1 calc R . . C34 C 0.3330(2) 0.39709(11) 0.1938(2) 0.0291(7) Uani 1 1 d . . . H34A H 0.2814 0.4163 0.2049 0.035 Uiso 1 1 calc R A 1 H34B H 0.3628 0.4122 0.1482 0.035 Uiso 1 1 calc R A 1 C35 C 0.3986(5) 0.3953(4) 0.2751(5) 0.0197(13) Uani 0.75 1 d P B 1 C36 C 0.4879(4) 0.4079(3) 0.2762(4) 0.0223(12) Uani 0.75 1 d P B 1 H36 H 0.5098 0.4170 0.2244 0.027 Uiso 0.75 1 calc PR B 1 C37 C 0.5450(4) 0.4073(3) 0.3505(4) 0.0266(11) Uani 0.75 1 d P B 1 H37 H 0.6055 0.4166 0.3502 0.032 Uiso 0.75 1 calc PR B 1 C38 C 0.5140(3) 0.39303(17) 0.4265(4) 0.0246(10) Uani 0.75 1 d P B 1 H38 H 0.5534 0.3925 0.4779 0.030 Uiso 0.75 1 calc PR B 1 C39 C 0.4257(4) 0.37961(17) 0.4270(3) 0.0240(9) Uani 0.75 1 d P B 1 H39 H 0.4049 0.3692 0.4784 0.029 Uiso 0.75 1 calc PR B 1 C40 C 0.3678(3) 0.38154(18) 0.3519(3) 0.0243(10) Uani 0.75 1 d P B 1 H40 H 0.3067 0.3735 0.3527 0.029 Uiso 0.75 1 calc PR B 1 C3A C 0.3776(16) 0.3892(11) 0.2834(15) 0.038(5) Uani 0.25 1 d PDU B 2 C3B C 0.3430(14) 0.3648(7) 0.3499(12) 0.048(4) Uani 0.25 1 d PDU B 2 H3B1 H 0.2857 0.3508 0.3409 0.058 Uiso 0.25 1 calc PR B 2 C3C C 0.3943(16) 0.3617(10) 0.4284(12) 0.071(6) Uani 0.25 1 d PDU B 2 H3C1 H 0.3708 0.3478 0.4756 0.086 Uiso 0.25 1 calc PR B 2 C3D C 0.4802(18) 0.3793(9) 0.4373(12) 0.069(6) Uani 0.25 1 d PDU B 2 H3D1 H 0.5133 0.3784 0.4924 0.082 Uiso 0.25 1 calc PR B 2 C3E C 0.5211(14) 0.3982(9) 0.3706(15) 0.055(5) Uani 0.25 1 d PDU B 2 H3E H 0.5824 0.4067 0.3766 0.066 Uiso 0.25 1 calc PR B 2 C3F C 0.4661(15) 0.4038(11) 0.2943(14) 0.046(5) Uani 0.25 1 d PDU B 2 H3F H 0.4900 0.4182 0.2477 0.055 Uiso 0.25 1 calc PR B 2 C41 C 0.43603(18) 0.49532(9) -0.02131(17) 0.0170(5) Uani 1 1 d . . . C42 C 0.52576(19) 0.51754(10) -0.02966(19) 0.0186(5) Uani 1 1 d . . . H42 H 0.5486 0.5053 -0.0825 0.022 Uiso 1 1 calc R . . C43 C 0.59321(19) 0.50451(11) 0.0474(2) 0.0244(6) Uani 1 1 d . . . H43A H 0.6497 0.5213 0.0430 0.029 Uiso 1 1 calc R . . H43B H 0.6065 0.4715 0.0439 0.029 Uiso 1 1 calc R . . C44 C 0.5622(2) 0.51442(13) 0.1359(2) 0.0296(7) Uani 1 1 d . . . H44A H 0.5004 0.5028 0.1360 0.036 Uiso 1 1 calc R . . H44B H 0.6008 0.4969 0.1793 0.036 Uiso 1 1 calc R . . C45 C 0.5636(2) 0.56402(12) 0.1630(2) 0.0277(7) Uani 1 1 d D . . C46 C 0.6449(2) 0.58665(15) 0.1831(3) 0.0405(9) Uani 1 1 d D . . H46 H 0.6989 0.5713 0.1747 0.049 Uiso 1 1 calc R . . C47 C 0.6492(3) 0.63111(16) 0.2153(3) 0.0520(12) Uani 1 1 d D . . H47 H 0.7056 0.6450 0.2316 0.062 Uiso 1 1 calc R . . C48 C 0.5703(3) 0.65526(17) 0.2235(3) 0.0550(12) Uani 1 1 d D . . H48 H 0.5723 0.6860 0.2430 0.066 Uiso 1 1 calc R . . C49 C 0.4886(3) 0.63306(17) 0.2024(3) 0.0485(11) Uani 1 1 d D . . H49 H 0.4345 0.6490 0.2076 0.058 Uiso 1 1 calc R . . C50 C 0.4853(2) 0.58834(15) 0.1741(2) 0.0351(8) Uani 1 1 d D . . H50 H 0.4289 0.5738 0.1618 0.042 Uiso 1 1 calc R . . C51 C -0.23992(19) 0.71568(10) -0.35728(18) 0.0185(5) Uani 1 1 d . D . C52 C -0.1439(2) 0.72292(11) -0.3790(2) 0.0262(6) Uani 1 1 d DU . . H52 H -0.1065 0.7260 -0.3227 0.031 Uiso 1 1 calc R C 1 C53 C -0.1279(2) 0.76611(12) -0.4274(2) 0.0159(7) Uani 0.75 1 d PD D 1 H53A H -0.0627 0.7710 -0.4262 0.019 Uiso 0.75 1 calc PR D 1 H53B H -0.1528 0.7923 -0.3980 0.019 Uiso 0.75 1 calc PR D 1 C54 C -0.1702(3) 0.76517(15) -0.5211(3) 0.0218(8) Uani 0.75 1 d PD D 1 H54A H -0.1322 0.7465 -0.5553 0.026 Uiso 0.75 1 calc PR D 1 H54B H -0.2297 0.7505 -0.5241 0.026 Uiso 0.75 1 calc PR D 1 C55 C -0.1803(2) 0.81268(13) -0.5592(2) 0.0168(6) Uani 0.75 1 d PD D 1 C56 C -0.1409(4) 0.82534(17) -0.6322(3) 0.0266(10) Uani 0.75 1 d P D 1 H56 H -0.1058 0.8039 -0.6591 0.032 Uiso 0.75 1 calc PR D 1 C57 C -0.1531(4) 0.8694(2) -0.6656(4) 0.0349(12) Uani 0.75 1 d P D 1 H57 H -0.1228 0.8785 -0.7128 0.042 Uiso 0.75 1 calc PR D 1 C58 C -0.2086(3) 0.89978(15) -0.6307(3) 0.0287(9) Uani 0.75 1 d P D 1 H58 H -0.2226 0.9284 -0.6576 0.034 Uiso 0.75 1 calc PR D 1 C59 C -0.2438(3) 0.88833(15) -0.5565(3) 0.0254(8) Uani 0.75 1 d P D 1 H59 H -0.2777 0.9101 -0.5290 0.031 Uiso 0.75 1 calc PR D 1 C60 C -0.2297(3) 0.84515(13) -0.5218(3) 0.0208(7) Uani 0.75 1 d P D 1 H60 H -0.2547 0.8377 -0.4708 0.025 Uiso 0.75 1 calc PR D 1 O56 O -0.2950(3) 0.76033(15) -0.7713(3) 0.0247(9) Uani 0.50 1 d P E 1 O60 O -0.2206(3) 0.83552(15) -0.8509(3) 0.0190(8) Uani 0.50 1 d P F 1 C5A C -0.177(2) 0.7527(10) -0.4614(15) 0.100(8) Uani 0.25 1 d PDU D 2 H5A1 H -0.2291 0.7357 -0.4901 0.120 Uiso 0.25 1 calc PR D 2 H5A2 H -0.2021 0.7809 -0.4386 0.120 Uiso 0.25 1 calc PR D 2 C5B C -0.1255(17) 0.7686(7) -0.5331(12) 0.070(6) Uani 0.25 1 d PDU D 2 H5B1 H -0.0756 0.7874 -0.5057 0.084 Uiso 0.25 1 calc PR D 2 H5B2 H -0.0979 0.7409 -0.5548 0.084 Uiso 0.25 1 calc PR D 2 C5C C -0.1630(19) 0.7945(6) -0.6098(14) 0.081(7) Uani 0.25 1 d PDU D 2 C5D C -0.2132(17) 0.7706(6) -0.6775(11) 0.075(6) Uani 0.25 1 d PDU D 2 H5D H -0.2203 0.7385 -0.6724 0.090 Uiso 0.25 1 calc PR D 2 C5E C -0.2527(13) 0.7924(6) -0.7517(11) 0.056(4) Uani 0.25 1 d PDU D 2 H5E H -0.2894 0.7763 -0.7947 0.067 Uiso 0.25 1 calc PR D 2 C5F C -0.2350(13) 0.8390(6) -0.7590(13) 0.060(4) Uani 0.25 1 d PDU D 2 H5F H -0.2550 0.8546 -0.8105 0.072 Uiso 0.25 1 calc PR D 2 C5G C -0.1878(18) 0.8634(7) -0.6908(13) 0.060(6) Uani 0.25 1 d PDU D 2 H5G H -0.1834 0.8957 -0.6938 0.072 Uiso 0.25 1 calc PR D 2 C5H C -0.148(2) 0.8405(7) -0.6202(18) 0.097(9) Uani 0.25 1 d PDU D 2 H5H H -0.1104 0.8567 -0.5781 0.116 Uiso 0.25 1 calc PR D 2 O61 O -0.2434(6) 0.8101(4) -0.8517(7) 0.031(2) Uani 0.25 1 d P G 3 C61 C -0.13296(17) 0.54091(10) -0.36409(16) 0.0162(5) Uani 1 1 d . . . C62 C -0.08246(17) 0.49615(9) -0.36365(17) 0.0155(5) Uani 1 1 d . . . H62 H -0.0298 0.4979 -0.3190 0.019 Uiso 1 1 calc R . . C63 C -0.04821(19) 0.48877(10) -0.45077(17) 0.0186(5) Uani 1 1 d . . . H63A H -0.1000 0.4867 -0.4953 0.022 Uiso 1 1 calc R . . H63B H -0.0120 0.5156 -0.4641 0.022 Uiso 1 1 calc R . . C64 C 0.0083(2) 0.44570(10) -0.4539(2) 0.0236(6) Uani 1 1 d . . . H64A H 0.0609 0.4484 -0.4105 0.028 Uiso 1 1 calc R . . H64B H -0.0274 0.4192 -0.4379 0.028 Uiso 1 1 calc R . . C65 C 0.04064(19) 0.43610(11) -0.53940(19) 0.0228(6) Uani 1 1 d . . . C66 C 0.0283(2) 0.39265(12) -0.5749(2) 0.0326(7) Uani 1 1 d . . . H66 H -0.0028 0.3700 -0.5464 0.039 Uiso 1 1 calc R . . C67 C 0.0614(3) 0.38215(16) -0.6519(2) 0.0495(13) Uani 1 1 d . . . H67 H 0.0526 0.3524 -0.6757 0.059 Uiso 1 1 calc R . . C68 C 0.1062(3) 0.41413(18) -0.6934(2) 0.0505(13) Uani 1 1 d . . . H68 H 0.1290 0.4065 -0.7455 0.061 Uiso 1 1 calc R . . C69 C 0.1185(2) 0.45753(17) -0.6602(2) 0.0401(9) Uani 1 1 d . . . H69 H 0.1496 0.4799 -0.6892 0.048 Uiso 1 1 calc R . . C70 C 0.0847(2) 0.46845(14) -0.5832(2) 0.0326(7) Uani 1 1 d . . . H70 H 0.0921 0.4985 -0.5608 0.039 Uiso 1 1 calc R . . C71 C -0.38546(18) 0.43773(9) -0.23976(18) 0.0168(5) Uani 1 1 d . . . C72 C -0.44622(18) 0.39987(9) -0.21455(19) 0.0174(5) Uani 1 1 d . . . H72 H -0.4184 0.3857 -0.1602 0.021 Uiso 1 1 calc R . . C73 C -0.45517(19) 0.36308(9) -0.28443(19) 0.0190(5) Uani 1 1 d . . . H73A H -0.3947 0.3539 -0.2971 0.023 Uiso 1 1 calc R . . H73B H -0.4869 0.3762 -0.3373 0.023 Uiso 1 1 calc R . . C74 C -0.5060(2) 0.32031(10) -0.2593(2) 0.0218(6) Uani 1 1 d . . . H74A H -0.4771 0.3082 -0.2043 0.026 Uiso 1 1 calc R . . H74B H -0.5683 0.3288 -0.2513 0.026 Uiso 1 1 calc R . . C75 C -0.50692(19) 0.28372(10) -0.32674(18) 0.0187(5) Uani 1 1 d . . . C76 C -0.5738(2) 0.28204(14) -0.3957(2) 0.0316(7) Uani 1 1 d . . . H76 H -0.6201 0.3042 -0.4006 0.038 Uiso 1 1 calc R . . C77 C -0.5727(2) 0.24790(17) -0.4574(2) 0.0437(10) Uani 1 1 d . . . H77 H -0.6182 0.2473 -0.5043 0.052 Uiso 1 1 calc R . . C78 C -0.5062(3) 0.21482(13) -0.4512(2) 0.0374(9) Uani 1 1 d . . . H78 H -0.5065 0.1912 -0.4927 0.045 Uiso 1 1 calc R . . C79 C -0.4395(3) 0.21695(12) -0.3836(2) 0.0319(7) Uani 1 1 d . . . H79 H -0.3934 0.1946 -0.3786 0.038 Uiso 1 1 calc R . . C80 C -0.4389(2) 0.25132(11) -0.3229(2) 0.0261(6) Uani 1 1 d . . . H80 H -0.3913 0.2528 -0.2780 0.031 Uiso 1 1 calc R . . C81 C -0.67880(17) 0.54299(10) -0.23275(16) 0.0159(4) Uani 1 1 d . . . C82 C -0.77174(18) 0.56289(9) -0.23389(17) 0.0157(5) Uani 1 1 d . . . H82 H -0.7934 0.5565 -0.1773 0.019 Uiso 1 1 calc R . . C83 C -0.83659(17) 0.54016(11) -0.30327(17) 0.0192(5) Uani 1 1 d . . . H83A H -0.8938 0.5572 -0.3083 0.023 Uiso 1 1 calc R . . H83B H -0.8490 0.5087 -0.2846 0.023 Uiso 1 1 calc R . . C84 C -0.80350(19) 0.53768(10) -0.39203(17) 0.0206(5) Uani 1 1 d . . . H84A H -0.7433 0.5236 -0.3858 0.025 Uiso 1 1 calc R . . H84B H -0.8438 0.5171 -0.4284 0.025 Uiso 1 1 calc R . . C85 C -0.7983(2) 0.58296(10) -0.43820(17) 0.0209(5) Uani 1 1 d . . . C86 C -0.8763(2) 0.60541(11) -0.4719(2) 0.0259(6) Uani 1 1 d . . . H86 H -0.9332 0.5926 -0.4652 0.031 Uiso 1 1 calc R . . C87 C -0.8704(2) 0.64660(12) -0.5154(2) 0.0301(7) Uani 1 1 d . . . H87 H -0.9236 0.6615 -0.5390 0.036 Uiso 1 1 calc R . . C88 C -0.7882(3) 0.66601(12) -0.5245(2) 0.0318(7) Uani 1 1 d . . . H88 H -0.7848 0.6940 -0.5547 0.038 Uiso 1 1 calc R . . C89 C -0.7109(2) 0.64434(12) -0.4894(2) 0.0303(7) Uani 1 1 d . . . H89 H -0.6543 0.6579 -0.4938 0.036 Uiso 1 1 calc R . . C90 C -0.7161(2) 0.60280(11) -0.44774(19) 0.0242(6) Uani 1 1 d . . . H90 H -0.6626 0.5877 -0.4254 0.029 Uiso 1 1 calc R . . C91 C -0.58286(18) 0.71768(9) -0.28557(18) 0.0173(5) Uani 1 1 d . . . C92 C -0.57167(19) 0.76918(10) -0.2877(2) 0.0218(6) Uani 1 1 d . . . H92 H -0.5733 0.7810 -0.2283 0.026 Uiso 1 1 calc R . . C93 C -0.64883(19) 0.79183(10) -0.3453(2) 0.0202(5) Uani 1 1 d . . . H93A H -0.7053 0.7871 -0.3197 0.024 Uiso 1 1 calc R . . H93B H -0.6378 0.8251 -0.3474 0.024 Uiso 1 1 calc R . . C94 C -0.6594(2) 0.77309(11) -0.4357(2) 0.0249(6) Uani 1 1 d . . . H94A H -0.6026 0.7776 -0.4609 0.030 Uiso 1 1 calc R . . H94B H -0.6705 0.7398 -0.4334 0.030 Uiso 1 1 calc R . . C95 C -0.7346(2) 0.79492(10) -0.4939(2) 0.0233(6) Uani 1 1 d . . . C96 C -0.8241(2) 0.78677(12) -0.4836(2) 0.0304(7) Uani 1 1 d . . . H96 H -0.8385 0.7677 -0.4382 0.037 Uiso 1 1 calc R . . C97 C -0.8923(2) 0.80608(12) -0.5386(3) 0.0344(7) Uani 1 1 d . . . H97 H -0.9530 0.7995 -0.5316 0.041 Uiso 1 1 calc R . . C98 C -0.8723(3) 0.83503(12) -0.6036(2) 0.0335(8) Uani 1 1 d . . . H98 H -0.9191 0.8486 -0.6407 0.040 Uiso 1 1 calc R . . C99 C -0.7842(3) 0.84409(11) -0.6145(2) 0.0307(7) Uani 1 1 d . . . H99 H -0.7701 0.8641 -0.6586 0.037 Uiso 1 1 calc R . . C100 C -0.7163(2) 0.82373(11) -0.5605(2) 0.0263(6) Uani 1 1 d . . . H100 H -0.6558 0.8296 -0.5691 0.032 Uiso 1 1 calc R . . O110 O 0.2432(2) 0.58662(9) 0.15959(16) 0.0407(7) Uani 1 1 d . . . O111 O 0.21183(19) 0.51636(9) 0.18942(15) 0.0362(6) Uani 1 1 d . . . C110 C 0.24684(19) 0.55401(10) 0.21139(18) 0.0191(5) Uani 1 1 d . . . C111 C 0.2955(2) 0.56035(11) 0.30112(18) 0.0233(6) Uani 1 1 d . . . H11A H 0.2509 0.5612 0.3429 0.028 Uiso 1 1 calc R . . H11B H 0.3272 0.5901 0.3039 0.028 Uiso 1 1 calc R . . C112 C 0.3629(2) 0.52214(11) 0.32614(19) 0.0234(6) Uani 1 1 d . . . H11C H 0.3313 0.4924 0.3212 0.028 Uiso 1 1 calc R . . H11D H 0.4084 0.5220 0.2852 0.028 Uiso 1 1 calc R . . C113 C -0.5897(2) 0.52685(10) -0.58315(19) 0.0234(6) Uani 1 1 d . . . H11E H -0.6353 0.5276 -0.5424 0.028 Uiso 1 1 calc R . . H11F H -0.5520 0.4995 -0.5699 0.028 Uiso 1 1 calc R . . C114 C -0.5310(2) 0.56946(11) -0.56935(18) 0.0229(6) Uani 1 1 d . . . H11G H -0.4848 0.5684 -0.6096 0.027 Uiso 1 1 calc R . . H11H H -0.5686 0.5967 -0.5840 0.027 Uiso 1 1 calc R . . C115 C -0.48455(18) 0.57536(10) -0.47937(17) 0.0177(5) Uani 1 1 d . . . O112 O -0.43322(16) 0.60891(8) -0.46166(14) 0.0249(5) Uani 1 1 d . . . O113 O -0.49811(15) 0.54728(8) -0.42090(13) 0.0250(4) Uani 1 1 d . . . O200 O 0.10408(12) 0.52685(7) -0.09490(12) 0.0153(4) Uani 1 1 d . . . O201 O 0.07455(13) 0.46356(7) -0.17138(13) 0.0188(4) Uani 1 1 d . . . C200 C 0.05061(18) 0.49732(9) -0.13008(16) 0.0148(5) Uani 1 1 d . . . C201 C -0.04852(17) 0.50399(9) -0.12172(18) 0.0166(5) Uani 1 1 d . . . H20A H -0.0838 0.4846 -0.1647 0.020 Uiso 1 1 calc R . . H20B H -0.0609 0.4934 -0.0644 0.020 Uiso 1 1 calc R . . C202 C -0.07966(17) 0.55330(9) -0.13376(17) 0.0164(5) Uani 1 1 d . . . H20C H -0.0747 0.5629 -0.1934 0.020 Uiso 1 1 calc R . . H20D H -0.0404 0.5734 -0.0954 0.020 Uiso 1 1 calc R . . C203 C -0.17619(17) 0.55901(9) -0.11448(18) 0.0166(5) Uani 1 1 d . . . H20E H -0.1809 0.5499 -0.0546 0.020 Uiso 1 1 calc R . . H20F H -0.2153 0.5385 -0.1522 0.020 Uiso 1 1 calc R . . C204 C -0.20840(17) 0.60829(9) -0.12780(17) 0.0155(5) Uani 1 1 d . . . H20G H -0.1682 0.6291 -0.0919 0.019 Uiso 1 1 calc R . . H20H H -0.2068 0.6171 -0.1884 0.019 Uiso 1 1 calc R . . C205 C -0.30298(17) 0.61287(9) -0.10413(17) 0.0143(5) Uani 1 1 d . . . O202 O -0.31511(13) 0.62452(7) -0.02951(12) 0.0177(4) Uani 1 1 d . . . O203 O -0.36676(13) 0.60274(7) -0.16121(12) 0.0163(4) Uani 1 1 d . . . N350 N 0.02053(17) 0.65756(10) 0.76681(17) 0.0246(5) Uani 1 1 d . . . O350 O 0.07632(17) 0.65642(12) 0.83089(15) 0.0416(7) Uani 1 1 d . . . O351 O 0.04806(15) 0.65815(10) 0.69367(14) 0.0322(5) Uani 1 1 d . . . O352 O -0.06118(14) 0.65731(9) 0.77278(15) 0.0282(5) Uani 1 1 d . . . N360 N 0.5485(2) 0.35831(10) 0.0125(2) 0.0326(6) Uani 1 1 d . . . O360 O 0.61889(19) 0.37727(11) -0.0028(2) 0.0451(7) Uani 1 1 d . . . O361 O 0.5328(2) 0.35095(11) 0.08760(19) 0.0466(7) Uani 1 1 d . . . O362 O 0.49193(17) 0.34630(9) -0.04797(17) 0.0341(5) Uani 1 1 d . . . O400 O 0.24663(13) 0.43227(7) -0.14938(13) 0.0192(4) Uani 1 1 d . . . O401 O -0.35421(15) 0.73804(8) -0.16659(15) 0.0251(4) Uani 1 1 d . . . O402 O -0.57441(19) 0.46632(10) -0.38715(16) 0.0385(6) Uani 1 1 d . . . O500 O 0.55796(14) 0.69112(7) -0.04079(15) 0.0248(4) Uani 1 1 d . . . O501 O 0.95316(16) 0.39865(8) -0.21214(15) 0.0271(5) Uani 1 1 d . . . O502 O 1.01448(19) 0.78939(9) 0.00734(19) 0.0367(6) Uani 1 1 d . . . O503 O 0.83865(17) 0.34273(9) 0.02245(16) 0.0334(5) Uani 1 1 d . . . O505 O 0.83358(16) 0.72431(9) -0.13906(16) 0.0303(5) Uani 1 1 d . . . O506 O 0.7261(2) 0.33667(11) 0.15335(18) 0.0427(6) Uani 1 1 d . . . O507 O 0.81739(18) 0.40496(10) -0.10560(19) 0.0392(6) Uani 1 1 d . . . O508 O 0.6100(2) 0.76483(11) 0.0698(2) 0.0492(8) Uani 1 1 d . . . O509 O 1.0390(3) 0.32215(11) -0.1631(3) 0.0621(10) Uani 1 1 d . . . O510 O 0.7058(2) 0.64704(12) 0.4498(2) 0.0494(8) Uani 1 1 d . . . O511 O 0.05426(19) 0.29814(9) 0.1715(2) 0.0431(7) Uani 1 1 d . . . O513 O 0.1185(3) 0.7865(2) 0.7965(4) 0.0374(12) Uani 0.50 1 d PU H 1 O512 O 0.1636(5) 0.7248(2) 0.6809(4) 0.0302(13) Uani 0.50 1 d PU I 1 O515 O 0.1675(4) 0.7305(2) 0.7232(6) 0.0486(19) Uani 0.50 1 d P J 2 O514 O 0.1091(4) 0.8155(3) 0.7561(5) 0.059(2) Uani 0.50 1 d P K 2 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 0.00965(5) 0.01392(5) 0.01153(5) -0.00038(4) -0.00035(4) 0.00063(4) Gd2 0.01045(5) 0.01317(5) 0.01383(5) -0.00051(4) -0.00074(4) -0.00054(4) Cu1 0.00992(13) 0.01459(14) 0.01583(14) -0.00067(11) 0.00106(10) -0.00021(11) Cu2 0.01284(14) 0.01450(14) 0.01676(15) 0.00005(11) 0.00171(11) 0.00175(11) Cu3 0.01033(14) 0.01512(14) 0.01682(15) -0.00091(11) 0.00130(11) 0.00074(10) Cu4 0.01211(14) 0.01453(14) 0.01720(15) 0.00060(11) 0.00317(11) 0.00070(11) Cu5 0.01201(14) 0.01480(14) 0.01827(15) 0.00062(12) 0.00304(11) 0.00138(11) Cu6 0.01315(15) 0.01424(15) 0.02716(18) -0.00002(12) -0.00215(13) -0.00019(11) Cu7 0.01512(15) 0.01561(15) 0.01907(16) 0.00112(12) 0.00412(12) -0.00106(12) Cu8 0.01199(14) 0.01397(14) 0.01702(15) -0.00040(11) 0.00203(11) -0.00037(11) Cu9 0.01087(14) 0.01416(14) 0.01797(15) 0.00075(12) 0.00276(11) -0.00085(11) Cu10 0.01070(14) 0.01619(15) 0.01699(15) 0.00082(12) 0.00049(11) 0.00242(11) N1 0.0121(10) 0.0177(10) 0.0199(11) 0.0007(8) -0.0013(8) 0.0002(8) N2 0.0133(10) 0.0132(9) 0.0181(10) -0.0008(8) 0.0004(8) 0.0009(8) N3 0.0109(10) 0.0175(10) 0.0196(11) -0.0014(8) 0.0004(8) 0.0001(8) N4 0.0116(10) 0.0177(10) 0.0188(11) -0.0012(8) 0.0016(8) -0.0002(8) N5 0.0148(11) 0.0211(11) 0.0258(12) -0.0011(9) 0.0046(9) 0.0004(9) N6 0.0128(10) 0.0179(11) 0.0210(11) 0.0014(9) 0.0033(8) -0.0018(8) N7 0.0176(11) 0.0185(11) 0.0274(13) -0.0017(9) 0.0079(9) 0.0026(9) N8 0.0142(10) 0.0168(10) 0.0172(10) 0.0002(8) 0.0021(8) 0.0019(8) N9 0.0106(10) 0.0226(11) 0.0179(11) 0.0036(9) 0.0020(8) -0.0019(8) N10 0.0100(10) 0.0188(11) 0.0219(11) 0.0040(9) 0.0016(8) 0.0008(8) N11 0.0200(12) 0.0224(12) 0.0287(13) 0.0077(10) 0.0058(10) 0.0001(9) N12 0.0146(10) 0.0196(11) 0.0204(11) 0.0012(9) 0.0015(8) -0.0018(8) N13 0.0144(10) 0.0187(11) 0.0183(11) -0.0022(9) 0.0047(8) -0.0016(8) N14 0.0140(10) 0.0142(10) 0.0192(10) -0.0021(8) 0.0033(8) -0.0003(8) N15 0.0146(11) 0.0181(11) 0.0273(12) -0.0008(9) 0.0062(9) -0.0001(8) N16 0.0126(10) 0.0142(10) 0.0225(11) 0.0018(8) 0.0011(8) -0.0022(8) N17 0.0126(10) 0.0212(11) 0.0191(11) -0.0037(9) 0.0003(8) 0.0012(8) N18 0.0081(9) 0.0209(11) 0.0188(11) -0.0008(8) -0.0008(8) 0.0023(8) N19 0.0152(12) 0.0183(12) 0.0533(18) 0.0007(11) -0.0022(11) -0.0003(9) N20 0.0142(10) 0.0154(10) 0.0256(12) -0.0005(9) 0.0001(9) 0.0012(8) O1 0.0133(9) 0.0179(9) 0.0225(10) -0.0009(7) 0.0026(7) 0.0009(7) O2 0.0128(8) 0.0141(9) 0.0240(9) -0.0011(7) 0.0037(7) 0.0017(7) O3 0.0181(9) 0.0160(9) 0.0223(10) 0.0008(7) 0.0045(7) 0.0004(7) O4 0.0112(8) 0.0169(9) 0.0206(9) 0.0012(7) 0.0063(7) 0.0038(7) O5 0.0134(9) 0.0185(9) 0.0251(10) -0.0010(7) 0.0023(7) 0.0019(7) O6 0.0142(9) 0.0136(9) 0.0258(10) 0.0019(7) 0.0049(7) 0.0017(7) O7 0.0165(9) 0.0174(9) 0.0252(10) 0.0018(8) 0.0076(8) 0.0014(7) O8 0.0128(9) 0.0145(9) 0.0191(9) 0.0017(7) 0.0029(7) 0.0037(7) O9 0.0150(9) 0.0169(9) 0.0243(10) 0.0020(7) 0.0032(7) 0.0030(7) O10 0.0095(8) 0.0165(9) 0.0251(10) 0.0029(7) 0.0022(7) -0.0018(7) O11 0.0175(9) 0.0163(9) 0.0299(11) 0.0030(8) -0.0026(8) -0.0008(7) O12 0.0097(8) 0.0175(9) 0.0316(11) -0.0009(8) 0.0027(7) -0.0018(7) O13 0.0177(9) 0.0187(9) 0.0254(10) 0.0015(8) 0.0069(8) -0.0022(7) O14 0.0161(9) 0.0135(9) 0.0223(9) -0.0009(7) 0.0022(7) 0.0012(7) O15 0.0144(9) 0.0171(9) 0.0298(11) 0.0002(8) 0.0063(8) 0.0002(7) O16 0.0130(9) 0.0132(8) 0.0227(10) 0.0028(7) 0.0040(7) -0.0020(7) O17 0.0145(9) 0.0193(9) 0.0206(9) 0.0002(7) 0.0017(7) -0.0020(7) O18 0.0090(8) 0.0164(9) 0.0222(9) 0.0014(7) 0.0012(7) 0.0021(6) O19 0.0150(9) 0.0202(9) 0.0230(10) 0.0018(8) 0.0015(7) 0.0020(7) O20 0.0140(9) 0.0132(9) 0.0232(10) 0.0002(7) 0.0024(7) -0.0009(6) C1 0.0157(12) 0.0167(12) 0.0130(11) -0.0017(9) 0.0011(9) -0.0005(9) C2 0.0171(12) 0.0151(11) 0.0181(12) 0.0000(9) 0.0012(9) 0.0014(9) C3 0.0171(12) 0.0163(12) 0.0298(15) -0.0022(11) 0.0035(11) -0.0014(10) C4 0.0211(14) 0.0268(15) 0.0299(16) -0.0096(12) -0.0089(12) 0.0047(11) C5 0.0241(14) 0.0254(14) 0.0205(13) -0.0055(11) -0.0078(11) 0.0029(11) C6 0.0260(15) 0.0257(15) 0.0222(14) -0.0044(11) -0.0060(11) 0.0046(11) C7 0.0301(16) 0.0347(17) 0.0256(15) -0.0093(13) -0.0016(13) 0.0082(13) C8 0.0311(17) 0.0408(19) 0.0305(17) -0.0094(15) 0.0039(13) -0.0031(14) C9 0.0279(16) 0.0368(18) 0.0321(17) -0.0060(14) -0.0004(13) -0.0061(13) C10 0.0251(15) 0.0270(15) 0.0274(15) -0.0040(12) -0.0065(12) 0.0006(12) C11 0.0146(11) 0.0170(12) 0.0152(11) -0.0013(9) -0.0014(9) 0.0005(9) C12 0.0122(11) 0.0163(11) 0.0222(13) 0.0008(10) 0.0022(9) 0.0027(9) C13 0.0230(14) 0.0202(13) 0.0371(17) -0.0109(12) 0.0132(12) -0.0013(11) C14 0.0331(17) 0.0352(18) 0.0294(16) -0.0136(14) 0.0082(13) -0.0102(14) C15 0.0330(17) 0.046(2) 0.0193(14) -0.0106(14) 0.0008(12) -0.0168(15) C16 0.0305(17) 0.050(2) 0.0278(16) -0.0136(15) 0.0035(13) -0.0123(16) C17 0.0341(19) 0.065(3) 0.0253(17) -0.0081(17) 0.0031(14) -0.0168(18) C18 0.0351(19) 0.062(3) 0.0276(17) 0.0020(17) -0.0052(14) -0.0089(18) C19 0.0297(17) 0.049(2) 0.0283(16) -0.0020(15) -0.0079(13) -0.0044(15) C20 0.0259(16) 0.050(2) 0.0230(15) -0.0017(14) -0.0021(12) -0.0076(15) C21 0.0122(11) 0.0181(12) 0.0182(12) -0.0018(9) 0.0003(9) 0.0007(9) C22 0.0150(12) 0.0186(12) 0.0207(13) -0.0017(10) 0.0025(10) 0.0000(9) C23 0.0141(12) 0.0215(13) 0.0211(13) 0.0015(10) 0.0033(10) -0.0015(9) C24 0.0175(14) 0.058(2) 0.0205(14) -0.0056(14) 0.0001(11) 0.0084(14) C25 0.0195(14) 0.0323(16) 0.0209(14) -0.0018(12) -0.0028(11) 0.0022(11) C26 0.0287(15) 0.0257(15) 0.0229(14) -0.0007(12) -0.0047(11) 0.0018(12) C27 0.0300(16) 0.0332(16) 0.0204(14) 0.0031(12) -0.0038(12) -0.0062(13) C28 0.0231(14) 0.0360(16) 0.0192(13) -0.0055(12) 0.0023(11) -0.0031(12) C29 0.0264(16) 0.0263(15) 0.0341(17) -0.0039(13) 0.0019(13) 0.0032(12) C30 0.0213(14) 0.0301(16) 0.0248(15) 0.0001(12) -0.0040(11) 0.0047(12) C31 0.0169(12) 0.0157(12) 0.0166(12) -0.0022(9) 0.0023(9) -0.0003(9) C32 0.0183(12) 0.0141(11) 0.0238(13) 0.0003(10) 0.0059(10) 0.0026(9) C33 0.0268(15) 0.0190(13) 0.0282(15) 0.0055(11) 0.0025(12) 0.0063(11) C34 0.0294(16) 0.0260(15) 0.0292(16) -0.0010(12) -0.0083(13) 0.0077(12) C35 0.018(3) 0.023(2) 0.017(2) 0.0058(16) -0.0020(19) 0.006(2) C36 0.024(3) 0.024(2) 0.019(2) 0.0003(18) 0.0030(18) -0.002(2) C37 0.021(2) 0.033(3) 0.026(3) 0.0036(19) 0.0007(18) -0.0045(19) C38 0.025(2) 0.023(2) 0.024(2) 0.0017(18) -0.0041(18) -0.0012(16) C39 0.023(2) 0.030(2) 0.018(2) 0.0015(17) 0.0010(17) -0.0026(18) C40 0.017(2) 0.029(3) 0.027(2) 0.005(2) 0.0019(16) 0.0017(17) C3A 0.029(10) 0.036(14) 0.047(10) -0.018(7) 0.003(8) 0.016(8) C3B 0.065(12) 0.035(10) 0.040(9) 0.000(8) -0.015(8) 0.019(8) C3C 0.085(15) 0.081(17) 0.043(9) -0.008(10) -0.012(10) 0.026(12) C3D 0.088(15) 0.076(16) 0.034(9) -0.022(9) -0.031(11) 0.017(13) C3E 0.055(13) 0.050(14) 0.054(14) -0.027(11) -0.026(9) 0.027(9) C3F 0.037(11) 0.050(14) 0.047(11) -0.017(9) -0.012(9) 0.021(9) C41 0.0137(12) 0.0191(12) 0.0173(12) 0.0038(9) -0.0025(9) 0.0016(9) C42 0.0144(12) 0.0201(13) 0.0212(13) 0.0030(10) 0.0016(10) -0.0008(10) C43 0.0103(12) 0.0278(15) 0.0340(16) 0.0089(12) -0.0027(11) 0.0008(10) C44 0.0173(14) 0.0433(19) 0.0268(16) 0.0142(14) -0.0043(11) -0.0022(12) C45 0.0187(14) 0.0417(18) 0.0234(15) 0.0090(13) 0.0055(11) 0.0051(12) C46 0.0247(16) 0.045(2) 0.055(2) -0.0023(19) 0.0194(15) 0.0023(15) C47 0.044(2) 0.046(2) 0.070(3) -0.009(2) 0.029(2) -0.0040(19) C48 0.061(3) 0.043(2) 0.067(3) 0.003(2) 0.035(2) 0.012(2) C49 0.049(2) 0.064(3) 0.036(2) 0.0146(19) 0.0190(18) 0.032(2) C50 0.0231(15) 0.060(2) 0.0223(14) 0.0118(16) 0.0026(11) 0.0087(16) C51 0.0196(13) 0.0188(12) 0.0160(12) 0.0025(10) -0.0033(10) -0.0011(10) C52 0.0223(14) 0.0228(14) 0.0351(17) 0.0033(12) 0.0103(12) -0.0032(11) C53 0.0129(15) 0.0170(16) 0.0174(16) 0.0044(13) 0.0000(12) -0.0062(12) C54 0.0211(19) 0.0203(19) 0.024(2) 0.0019(15) 0.0014(15) -0.0004(15) C55 0.0160(16) 0.0197(17) 0.0147(16) 0.0014(13) 0.0012(12) -0.0010(13) C56 0.032(2) 0.026(2) 0.023(2) 0.0046(17) 0.0102(17) -0.0007(19) C57 0.040(3) 0.032(3) 0.034(3) 0.011(2) 0.007(2) 0.000(2) C58 0.028(2) 0.026(2) 0.033(2) 0.0073(17) 0.0053(17) -0.0021(16) C59 0.0193(18) 0.0246(19) 0.031(2) 0.0032(16) -0.0014(15) 0.0028(15) C60 0.0181(17) 0.0223(18) 0.0216(18) 0.0015(14) 0.0003(13) 0.0028(14) O56 0.019(2) 0.024(2) 0.032(2) -0.0015(18) 0.0082(17) 0.0017(16) O60 0.020(2) 0.0118(18) 0.025(2) -0.0005(16) 0.0009(16) -0.0037(16) C5A 0.15(2) 0.059(13) 0.097(15) 0.037(12) 0.050(13) 0.028(14) C5B 0.104(17) 0.054(12) 0.048(10) 0.028(9) -0.010(11) 0.004(13) C5C 0.089(14) 0.068(11) 0.076(12) 0.043(10) -0.030(11) -0.003(11) C5D 0.124(18) 0.053(10) 0.048(10) 0.010(7) 0.011(10) 0.017(11) C5E 0.049(10) 0.067(9) 0.051(9) 0.000(8) 0.003(7) 0.014(8) C5F 0.044(9) 0.064(9) 0.072(11) 0.021(8) 0.004(8) 0.007(8) C5G 0.070(16) 0.054(10) 0.055(12) 0.030(8) 0.003(10) -0.004(10) C5H 0.097(18) 0.064(11) 0.116(17) 0.017(13) -0.052(15) 0.016(14) O61 0.018(4) 0.042(6) 0.033(5) 0.005(5) -0.001(4) 0.008(4) C61 0.0164(11) 0.0177(11) 0.0141(11) -0.0021(10) -0.0003(8) -0.0021(10) C62 0.0123(11) 0.0181(12) 0.0159(12) -0.0011(9) 0.0006(9) -0.0027(9) C63 0.0179(12) 0.0228(13) 0.0157(12) -0.0012(10) 0.0038(9) 0.0009(10) C64 0.0276(15) 0.0217(13) 0.0237(14) -0.0002(11) 0.0128(12) -0.0007(11) C65 0.0151(12) 0.0317(15) 0.0219(13) -0.0041(12) 0.0031(10) 0.0051(11) C66 0.0350(18) 0.0307(17) 0.0305(17) -0.0079(13) -0.0041(13) 0.0150(14) C67 0.063(3) 0.055(3) 0.0266(18) -0.0170(18) -0.0126(18) 0.040(2) C68 0.049(2) 0.083(3) 0.0185(16) -0.0121(19) -0.0009(15) 0.043(2) C69 0.0238(16) 0.075(3) 0.0219(16) -0.0011(17) 0.0040(13) 0.0041(17) C70 0.0264(16) 0.051(2) 0.0209(15) -0.0070(14) 0.0053(12) -0.0100(15) C71 0.0161(12) 0.0148(11) 0.0197(12) -0.0010(9) 0.0026(9) 0.0000(9) C72 0.0158(12) 0.0133(11) 0.0238(13) 0.0014(10) 0.0043(10) 0.0006(9) C73 0.0221(13) 0.0139(11) 0.0219(13) -0.0002(10) 0.0057(10) -0.0008(10) C74 0.0258(14) 0.0149(12) 0.0255(14) -0.0016(10) 0.0065(11) -0.0041(10) C75 0.0203(13) 0.0181(12) 0.0176(12) 0.0023(10) 0.0018(10) -0.0049(10) C76 0.0165(14) 0.049(2) 0.0285(16) -0.0032(14) 0.0006(12) 0.0036(13) C77 0.0230(16) 0.077(3) 0.0296(18) -0.0169(18) -0.0014(13) -0.0139(18) C78 0.049(2) 0.0353(18) 0.0306(17) -0.0157(14) 0.0152(16) -0.0198(16) C79 0.049(2) 0.0230(15) 0.0255(16) 0.0047(12) 0.0106(14) 0.0062(14) C80 0.0314(16) 0.0262(15) 0.0196(14) 0.0001(11) -0.0025(12) 0.0071(12) C81 0.0137(11) 0.0204(12) 0.0129(10) 0.0000(10) -0.0014(8) -0.0021(10) C82 0.0122(11) 0.0193(12) 0.0155(12) 0.0006(9) 0.0008(9) 0.0008(9) C83 0.0129(11) 0.0249(13) 0.0193(12) 0.0015(11) 0.0002(9) -0.0026(10) C84 0.0198(12) 0.0231(13) 0.0172(12) -0.0028(10) -0.0047(9) -0.0005(10) C85 0.0227(13) 0.0276(15) 0.0121(11) -0.0023(10) 0.0005(9) -0.0012(11) C86 0.0254(15) 0.0299(15) 0.0210(14) -0.0010(11) -0.0033(11) -0.0012(12) C87 0.0372(18) 0.0294(16) 0.0223(15) 0.0019(12) -0.0036(13) 0.0040(13) C88 0.048(2) 0.0252(16) 0.0221(14) 0.0010(12) 0.0055(14) -0.0043(14) C89 0.0354(17) 0.0343(17) 0.0227(15) -0.0030(12) 0.0104(13) -0.0113(13) C90 0.0242(14) 0.0326(16) 0.0159(12) -0.0034(11) 0.0032(10) -0.0030(11) C91 0.0164(12) 0.0157(12) 0.0190(12) 0.0014(9) -0.0017(9) 0.0023(9) C92 0.0166(13) 0.0173(12) 0.0301(15) -0.0006(11) -0.0032(11) 0.0018(10) C93 0.0156(12) 0.0159(12) 0.0291(15) 0.0032(10) 0.0031(10) 0.0024(9) C94 0.0268(15) 0.0232(14) 0.0251(15) 0.0014(11) 0.0047(12) 0.0080(11) C95 0.0270(15) 0.0191(13) 0.0237(14) -0.0004(11) 0.0026(11) 0.0058(11) C96 0.0278(16) 0.0298(16) 0.0338(17) 0.0086(13) 0.0039(13) 0.0052(13) C97 0.0281(17) 0.0311(17) 0.043(2) -0.0002(15) 0.0002(14) 0.0061(13) C98 0.0410(19) 0.0267(16) 0.0300(17) -0.0032(13) -0.0089(14) 0.0096(14) C99 0.048(2) 0.0203(14) 0.0227(15) 0.0005(11) -0.0030(13) 0.0015(13) C100 0.0318(16) 0.0225(14) 0.0238(15) -0.0012(11) -0.0006(12) 0.0010(12) O110 0.0667(18) 0.0210(11) 0.0278(12) 0.0043(10) -0.0243(12) -0.0092(12) O111 0.0504(16) 0.0350(13) 0.0196(11) 0.0070(10) -0.0116(10) -0.0190(12) C110 0.0157(12) 0.0252(14) 0.0159(12) -0.0010(10) -0.0002(9) 0.0008(10) C111 0.0266(15) 0.0263(14) 0.0151(12) -0.0049(11) -0.0059(10) 0.0012(11) C112 0.0254(14) 0.0264(14) 0.0166(13) -0.0048(11) -0.0068(10) 0.0045(11) C113 0.0261(14) 0.0215(13) 0.0199(13) -0.0019(10) -0.0096(11) 0.0006(11) C114 0.0263(15) 0.0275(15) 0.0132(12) -0.0002(10) -0.0049(10) -0.0010(11) C115 0.0158(12) 0.0237(13) 0.0134(11) -0.0001(10) 0.0009(9) 0.0029(10) O112 0.0314(12) 0.0241(10) 0.0176(10) 0.0029(8) -0.0052(8) -0.0077(9) O113 0.0324(11) 0.0251(11) 0.0155(9) 0.0029(8) -0.0062(8) -0.0099(9) O200 0.0124(8) 0.0185(9) 0.0142(9) 0.0000(7) -0.0021(7) -0.0011(7) O201 0.0157(9) 0.0192(9) 0.0212(10) -0.0062(8) 0.0007(7) -0.0003(7) C200 0.0155(11) 0.0177(11) 0.0113(11) 0.0016(9) 0.0020(9) 0.0024(9) C201 0.0116(11) 0.0170(12) 0.0211(12) -0.0031(10) 0.0007(9) 0.0004(9) C202 0.0141(11) 0.0187(12) 0.0163(11) -0.0028(9) 0.0011(9) -0.0003(9) C203 0.0132(11) 0.0188(12) 0.0176(12) -0.0010(9) 0.0003(9) 0.0022(9) C204 0.0113(11) 0.0190(12) 0.0163(12) -0.0013(9) 0.0016(9) 0.0007(9) C205 0.0124(11) 0.0129(11) 0.0173(12) 0.0005(9) -0.0001(9) 0.0007(8) O202 0.0139(9) 0.0238(10) 0.0149(9) -0.0032(7) 0.0000(7) 0.0019(7) O203 0.0126(8) 0.0200(9) 0.0151(9) -0.0035(7) -0.0031(7) 0.0000(7) N350 0.0179(11) 0.0288(13) 0.0269(13) 0.0003(11) 0.0013(9) 0.0034(10) O350 0.0301(13) 0.075(2) 0.0183(11) -0.0092(12) -0.0018(9) 0.0093(13) O351 0.0200(11) 0.0550(15) 0.0222(11) 0.0032(11) 0.0052(8) 0.0049(10) O352 0.0179(10) 0.0363(12) 0.0315(12) 0.0060(10) 0.0082(8) 0.0058(9) N360 0.0259(14) 0.0276(14) 0.0449(18) -0.0012(12) 0.0070(12) 0.0068(11) O360 0.0283(14) 0.0559(18) 0.0514(17) 0.0069(14) 0.0058(12) -0.0042(12) O361 0.0586(19) 0.0455(17) 0.0376(15) -0.0025(13) 0.0148(14) 0.0065(14) O362 0.0322(13) 0.0316(13) 0.0390(14) 0.0003(10) 0.0061(11) 0.0026(10) O400 0.0177(9) 0.0190(9) 0.0213(10) 0.0011(8) 0.0036(7) 0.0013(7) O401 0.0229(11) 0.0242(10) 0.0280(11) -0.0013(9) 0.0013(8) -0.0019(8) O402 0.0459(15) 0.0442(15) 0.0252(12) -0.0052(11) 0.0028(11) -0.0229(12) O500 0.0181(10) 0.0209(10) 0.0350(12) -0.0042(9) 0.0013(9) 0.0004(8) O501 0.0268(11) 0.0238(11) 0.0299(12) -0.0029(9) -0.0004(9) -0.0051(9) O502 0.0420(15) 0.0224(11) 0.0469(15) -0.0012(10) 0.0101(12) -0.0007(10) O503 0.0338(13) 0.0372(13) 0.0289(12) -0.0045(10) 0.0017(10) -0.0068(10) O505 0.0244(11) 0.0336(12) 0.0327(13) 0.0015(10) 0.0019(9) -0.0024(9) O506 0.0426(16) 0.0502(17) 0.0348(14) -0.0025(12) 0.0016(12) -0.0076(13) O507 0.0292(13) 0.0436(15) 0.0447(15) 0.0075(12) 0.0033(11) -0.0013(11) O508 0.0424(16) 0.0456(17) 0.0568(19) -0.0205(14) -0.0075(14) 0.0040(13) O509 0.070(2) 0.0338(16) 0.089(3) 0.0171(16) 0.036(2) 0.0121(15) O510 0.0371(15) 0.058(2) 0.0543(18) 0.0047(15) 0.0109(13) 0.0042(14) O511 0.0365(14) 0.0216(12) 0.074(2) 0.0057(12) 0.0188(14) -0.0005(10) O513 0.024(2) 0.052(3) 0.036(3) 0.011(3) 0.003(2) 0.009(2) O512 0.033(3) 0.035(3) 0.022(3) 0.001(2) 0.001(2) 0.004(2) O515 0.017(3) 0.034(3) 0.093(6) 0.000(4) -0.006(4) 0.004(2) O514 0.032(3) 0.085(5) 0.059(4) -0.032(4) 0.005(3) 0.011(3) _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 O200 2.3116(19) . ? Gd1 O10 2.3826(19) . ? Gd1 O4 2.4262(19) . ? Gd1 O6 2.4392(19) . ? Gd1 O110 2.442(2) . ? Gd1 O111 2.443(2) . ? Gd1 O8 2.4613(19) . ? Gd1 O2 2.4695(19) . ? Gd1 C110 2.812(3) . ? Gd2 O203 2.3175(19) . ? Gd2 O12 2.3983(19) . ? Gd2 O14 2.401(2) . ? Gd2 O20 2.4076(19) . ? Gd2 O16 2.4602(19) . ? Gd2 O18 2.4617(19) . ? Gd2 O113 2.489(2) . ? Gd2 O112 2.496(2) . ? Gd2 C115 2.880(3) . ? Cu1 N10 1.885(2) . ? Cu1 O2 1.9192(18) . ? Cu1 O1 1.947(2) . ? Cu1 N9 2.002(2) . ? Cu2 N2 1.907(2) . ? Cu2 O4 1.9181(19) . ? Cu2 O3 1.936(2) . ? Cu2 N1 2.018(2) . ? Cu3 N4 1.895(2) . ? Cu3 O6 1.9072(19) . ? Cu3 O5 1.927(2) . ? Cu3 N3 1.991(2) . ? Cu4 N6 1.885(2) . ? Cu4 O8 1.904(2) . ? Cu4 O7 1.932(2) . ? Cu4 N5 2.005(2) . ? Cu5 N8 1.923(2) . ? Cu5 O10 1.936(2) . ? Cu5 O9 1.958(2) . ? Cu5 N7 2.013(2) . ? Cu5 O400 2.340(2) . ? Cu6 N20 1.922(2) . ? Cu6 O12 1.925(2) . ? Cu6 O11 1.961(2) . ? Cu6 N19 2.037(3) . ? Cu6 O401 2.278(2) . ? Cu7 N12 1.885(2) . ? Cu7 O14 1.928(2) . ? Cu7 O13 1.933(2) . ? Cu7 N11 1.998(2) . ? Cu8 N14 1.871(2) . ? Cu8 O16 1.9166(19) . ? Cu8 O15 1.920(2) . ? Cu8 N13 2.014(2) . ? Cu9 N16 1.896(2) . ? Cu9 O18 1.9334(19) . ? Cu9 O17 1.937(2) . ? Cu9 N15 2.023(2) . ? Cu9 O402 2.430(3) . ? Cu10 N18 1.897(2) . ? Cu10 O20 1.921(2) . ? Cu10 O19 1.931(2) . ? Cu10 N17 2.007(2) . ? N1 C2 1.505(3) . ? N2 C1 1.304(3) . ? N2 O2 1.391(3) . ? N3 C12 1.501(4) . ? N4 C11 1.294(3) . ? N4 O4 1.389(3) . ? N5 C22 1.493(4) . ? N6 C21 1.300(3) . ? N6 O6 1.398(3) . ? N7 C32 1.488(4) . ? N8 C31 1.286(4) . ? N8 O8 1.386(3) . ? N9 C42 1.500(4) . ? N10 C41 1.305(4) . ? N10 O10 1.395(3) . ? N11 C52 1.486(4) . ? N12 C51 1.303(4) . ? N12 O12 1.397(3) . ? N13 C62 1.501(3) . ? N14 C61 1.308(3) . ? N14 O14 1.399(3) . ? N15 C72 1.496(4) . ? N16 C71 1.291(3) . ? N16 O16 1.392(3) . ? N17 C82 1.508(3) . ? N18 C81 1.294(3) . ? N18 O18 1.400(3) . ? N19 C92 1.496(4) . ? N20 C91 1.298(4) . ? N20 O20 1.396(3) . ? O1 C1 1.305(3) . ? O3 C11 1.297(3) . ? O5 C21 1.291(3) . ? O7 C31 1.309(3) . ? O9 C41 1.300(3) . ? O11 C51 1.285(4) . ? O13 C61 1.284(3) . ? O15 C71 1.304(3) . ? O17 C81 1.294(3) . ? O19 C91 1.302(3) . ? C1 C2 1.509(4) . ? C2 C3 1.530(4) . ? C3 C4 1.526(5) . ? C4 C5 1.512(5) . ? C5 C10 1.386(5) . ? C5 C6 1.403(4) . ? C6 C7 1.380(5) . ? C7 C8 1.389(5) . ? C8 C9 1.385(5) . ? C9 C10 1.380(5) . ? C11 C12 1.517(4) . ? C12 C13 1.534(4) . ? C13 C14 1.549(5) . ? C14 C15 1.523(5) . ? C15 C16 1.396(5) . ? C15 C20 1.402(6) . ? C16 C17 1.403(6) . ? C17 C18 1.387(7) . ? C18 C19 1.389(6) . ? C19 C20 1.390(6) . ? C21 C22 1.517(4) . ? C22 C23 1.526(4) . ? C23 C24 1.535(4) . ? C24 C25 1.512(4) . ? C25 C30 1.385(5) . ? C25 C26 1.386(5) . ? C26 C27 1.392(5) . ? C27 C28 1.388(5) . ? C28 C29 1.383(5) . ? C29 C30 1.381(5) . ? C31 C32 1.514(4) . ? C32 C33 1.535(4) . ? C33 C34 1.523(5) . ? C34 C3A 1.51(2) . ? C34 C35 1.529(7) . ? C35 C36 1.390(7) . ? C35 C40 1.402(7) . ? C36 C37 1.374(7) . ? C37 C38 1.394(7) . ? C38 C39 1.386(7) . ? C39 C40 1.389(7) . ? C3A C3F 1.390(16) . ? C3A C3B 1.413(17) . ? C3B C3C 1.386(16) . ? C3C C3D 1.383(17) . ? C3D C3E 1.389(18) . ? C3E C3F 1.390(17) . ? C41 C42 1.517(4) . ? C42 C43 1.541(4) . ? C43 C44 1.543(5) . ? C44 C45 1.512(5) . ? C45 C46 1.395(5) . ? C45 C50 1.404(5) . ? C46 C47 1.395(6) . ? C47 C48 1.399(6) . ? C48 C49 1.397(7) . ? C49 C50 1.381(7) . ? C51 C52 1.535(4) . ? C52 C53 1.508(5) . ? C52 C5A 1.596(17) . ? C53 C54 1.540(6) . ? C54 C55 1.515(6) . ? C55 C60 1.377(5) . ? C55 C56 1.399(6) . ? C56 C57 1.398(7) . ? C57 C58 1.375(8) . ? C58 C59 1.376(6) . ? C59 C60 1.383(6) . ? C5A C5B 1.513(18) . ? C5B C5C 1.482(16) . ? C5C C5H 1.378(17) . ? C5C C5D 1.420(17) . ? C5D C5E 1.404(16) . ? C5E C5F 1.398(16) . ? C5F C5G 1.411(17) . ? C5G C5H 1.375(17) . ? C61 C62 1.513(4) . ? C62 C63 1.532(4) . ? C63 C64 1.524(4) . ? C64 C65 1.507(4) . ? C65 C70 1.382(5) . ? C65 C66 1.392(5) . ? C66 C67 1.395(5) . ? C67 C68 1.361(8) . ? C68 C69 1.378(7) . ? C69 C70 1.401(5) . ? C71 C72 1.516(4) . ? C72 C73 1.534(4) . ? C73 C74 1.541(4) . ? C74 C75 1.506(4) . ? C75 C80 1.391(4) . ? C75 C76 1.396(4) . ? C76 C77 1.394(5) . ? C77 C78 1.388(6) . ? C78 C79 1.381(6) . ? C79 C80 1.386(5) . ? C81 C82 1.513(4) . ? C82 C83 1.533(4) . ? C83 C84 1.535(4) . ? C84 C85 1.517(4) . ? C85 C90 1.389(4) . ? C85 C86 1.397(4) . ? C86 C87 1.393(5) . ? C87 C88 1.383(5) . ? C88 C89 1.385(5) . ? C89 C90 1.387(5) . ? C91 C92 1.517(4) . ? C92 C93 1.541(4) . ? C93 C94 1.517(4) . ? C94 C95 1.515(4) . ? C95 C96 1.393(5) . ? C95 C100 1.395(4) . ? C96 C97 1.388(5) . ? C97 C98 1.388(5) . ? C98 C99 1.380(6) . ? C99 C100 1.389(5) . ? O110 C110 1.252(4) . ? O111 C110 1.253(4) . ? C110 C111 1.528(4) . ? C111 C112 1.532(4) . ? C112 C113 1.530(4) 1_656 ? C113 C114 1.530(4) . ? C113 C112 1.530(4) 1_454 ? C114 C115 1.518(4) . ? C115 O112 1.261(4) . ? C115 O113 1.267(3) . ? O200 C200 1.265(3) . ? O201 C200 1.257(3) . ? C200 C201 1.524(4) . ? C201 C202 1.522(4) . ? C202 C203 1.525(4) . ? C203 C204 1.528(4) . ? C204 C205 1.516(4) . ? C205 O202 1.255(3) . ? C205 O203 1.275(3) . ? N350 O350 1.239(3) . ? N350 O352 1.243(3) . ? N350 O351 1.266(3) . ? N360 O360 1.242(4) . ? N360 O361 1.249(4) . ? N360 O362 1.255(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 O200 Gd1 O10 84.47(7) . . ? O200 Gd1 O4 86.25(7) . . ? O10 Gd1 O4 142.43(6) . . ? O200 Gd1 O6 88.70(7) . . ? O10 Gd1 O6 144.56(6) . . ? O4 Gd1 O6 71.22(6) . . ? O200 Gd1 O110 156.05(8) . . ? O10 Gd1 O110 96.05(9) . . ? O4 Gd1 O110 78.78(8) . . ? O6 Gd1 O110 103.76(9) . . ? O200 Gd1 O111 150.53(8) . . ? O10 Gd1 O111 85.47(9) . . ? O4 Gd1 O111 117.60(8) . . ? O6 Gd1 O111 83.63(8) . . ? O110 Gd1 O111 52.79(8) . . ? O200 Gd1 O8 75.56(7) . . ? O10 Gd1 O8 73.53(6) . . ? O4 Gd1 O8 138.23(7) . . ? O6 Gd1 O8 71.09(6) . . ? O110 Gd1 O8 127.63(7) . . ? O111 Gd1 O8 75.03(7) . . ? O200 Gd1 O2 83.06(7) . . ? O10 Gd1 O2 70.38(6) . . ? O4 Gd1 O2 72.40(6) . . ? O6 Gd1 O2 143.11(6) . . ? O110 Gd1 O2 74.69(8) . . ? O111 Gd1 O2 119.15(8) . . ? O8 Gd1 O2 139.42(6) . . ? O200 Gd1 C110 174.66(8) . . ? O10 Gd1 C110 90.50(8) . . ? O4 Gd1 C110 98.86(8) . . ? O6 Gd1 C110 94.39(8) . . ? O110 Gd1 C110 26.39(8) . . ? O111 Gd1 C110 26.41(8) . . ? O8 Gd1 C110 101.32(8) . . ? O2 Gd1 C110 96.96(7) . . ? O203 Gd2 O12 83.41(7) . . ? O203 Gd2 O14 93.72(7) . . ? O12 Gd2 O14 72.75(6) . . ? O203 Gd2 O20 85.41(7) . . ? O12 Gd2 O20 72.65(6) . . ? O14 Gd2 O20 145.26(6) . . ? O203 Gd2 O16 83.74(7) . . ? O12 Gd2 O16 139.90(6) . . ? O14 Gd2 O16 70.39(6) . . ? O20 Gd2 O16 143.45(6) . . ? O203 Gd2 O18 78.31(7) . . ? O12 Gd2 O18 141.39(7) . . ? O14 Gd2 O18 141.60(6) . . ? O20 Gd2 O18 72.22(6) . . ? O16 Gd2 O18 71.42(6) . . ? O203 Gd2 O113 149.00(7) . . ? O12 Gd2 O113 126.32(7) . . ? O14 Gd2 O113 102.97(7) . . ? O20 Gd2 O113 94.87(7) . . ? O16 Gd2 O113 77.69(7) . . ? O18 Gd2 O113 72.35(7) . . ? O203 Gd2 O112 158.24(7) . . ? O12 Gd2 O112 74.93(7) . . ? O14 Gd2 O112 82.03(7) . . ? O20 Gd2 O112 86.13(7) . . ? O16 Gd2 O112 114.34(7) . . ? O18 Gd2 O112 117.84(7) . . ? O113 Gd2 O112 51.87(7) . . ? O203 Gd2 C115 172.46(7) . . ? O12 Gd2 C115 100.45(8) . . ? O14 Gd2 C115 93.62(7) . . ? O20 Gd2 C115 89.55(7) . . ? O16 Gd2 C115 97.09(7) . . ? O18 Gd2 C115 94.81(7) . . ? O113 Gd2 C115 26.01(8) . . ? O112 Gd2 C115 25.89(8) . . ? N10 Cu1 O2 89.89(9) . . ? N10 Cu1 O1 173.29(9) . . ? O2 Cu1 O1 84.77(8) . . ? N10 Cu1 N9 83.42(10) . . ? O2 Cu1 N9 173.23(9) . . ? O1 Cu1 N9 101.97(9) . . ? N2 Cu2 O4 92.19(9) . . ? N2 Cu2 O3 175.63(9) . . ? O4 Cu2 O3 84.95(8) . . ? N2 Cu2 N1 82.92(10) . . ? O4 Cu2 N1 174.25(9) . . ? O3 Cu2 N1 99.75(9) . . ? N4 Cu3 O6 90.91(9) . . ? N4 Cu3 O5 173.49(10) . . ? O6 Cu3 O5 86.00(8) . . ? N4 Cu3 N3 83.57(10) . . ? O6 Cu3 N3 174.14(9) . . ? O5 Cu3 N3 99.69(9) . . ? N6 Cu4 O8 91.33(9) . . ? N6 Cu4 O7 172.21(10) . . ? O8 Cu4 O7 85.44(8) . . ? N6 Cu4 N5 83.29(10) . . ? O8 Cu4 N5 170.58(9) . . ? O7 Cu4 N5 100.83(9) . . ? N8 Cu5 O10 90.77(9) . . ? N8 Cu5 O9 167.54(10) . . ? O10 Cu5 O9 84.70(8) . . ? N8 Cu5 N7 82.11(10) . . ? O10 Cu5 N7 167.88(10) . . ? O9 Cu5 N7 100.21(9) . . ? N8 Cu5 O400 94.22(8) . . ? O10 Cu5 O400 96.40(8) . . ? O9 Cu5 O400 97.81(8) . . ? N7 Cu5 O400 93.91(9) . . ? N20 Cu6 O12 89.98(9) . . ? N20 Cu6 O11 166.79(10) . . ? O12 Cu6 O11 85.25(8) . . ? N20 Cu6 N19 81.50(10) . . ? O12 Cu6 N19 166.88(10) . . ? O11 Cu6 N19 100.85(10) . . ? N20 Cu6 O401 100.46(9) . . ? O12 Cu6 O401 99.84(9) . . ? O11 Cu6 O401 92.50(9) . . ? N19 Cu6 O401 91.55(11) . . ? N12 Cu7 O14 91.06(9) . . ? N12 Cu7 O13 175.04(10) . . ? O14 Cu7 O13 85.60(8) . . ? N12 Cu7 N11 83.19(11) . . ? O14 Cu7 N11 172.40(10) . . ? O13 Cu7 N11 100.44(10) . . ? N14 Cu8 O16 90.51(9) . . ? N14 Cu8 O15 175.91(9) . . ? O16 Cu8 O15 85.43(8) . . ? N14 Cu8 N13 83.14(10) . . ? O16 Cu8 N13 171.47(9) . . ? O15 Cu8 N13 100.94(9) . . ? N16 Cu9 O18 90.95(9) . . ? N16 Cu9 O17 175.63(9) . . ? O18 Cu9 O17 84.78(8) . . ? N16 Cu9 N15 82.87(10) . . ? O18 Cu9 N15 163.03(10) . . ? O17 Cu9 N15 100.98(9) . . ? N16 Cu9 O402 89.28(10) . . ? O18 Cu9 O402 102.45(9) . . ? O17 Cu9 O402 92.53(9) . . ? N15 Cu9 O402 93.30(10) . . ? N18 Cu10 O20 91.45(9) . . ? N18 Cu10 O19 174.77(9) . . ? O20 Cu10 O19 84.83(8) . . ? N18 Cu10 N17 83.34(10) . . ? O20 Cu10 N17 168.77(9) . . ? O19 Cu10 N17 100.96(9) . . ? C2 N1 Cu2 111.77(16) . . ? C1 N2 O2 115.2(2) . . ? C1 N2 Cu2 119.34(18) . . ? O2 N2 Cu2 125.27(16) . . ? C12 N3 Cu3 111.97(16) . . ? C11 N4 O4 115.8(2) . . ? C11 N4 Cu3 119.00(19) . . ? O4 N4 Cu3 125.16(17) . . ? C22 N5 Cu4 110.34(18) . . ? C21 N6 O6 115.0(2) . . ? C21 N6 Cu4 119.12(19) . . ? O6 N6 Cu4 125.28(16) . . ? C32 N7 Cu5 109.81(17) . . ? C31 N8 O8 115.9(2) . . ? C31 N8 Cu5 117.95(19) . . ? O8 N8 Cu5 125.86(17) . . ? C42 N9 Cu1 111.42(17) . . ? C41 N10 O10 114.7(2) . . ? C41 N10 Cu1 118.26(19) . . ? O10 N10 Cu1 125.19(17) . . ? C52 N11 Cu7 109.42(18) . . ? C51 N12 O12 115.3(2) . . ? C51 N12 Cu7 119.2(2) . . ? O12 N12 Cu7 125.53(17) . . ? C62 N13 Cu8 110.80(17) . . ? C61 N14 O14 114.4(2) . . ? C61 N14 Cu8 120.43(19) . . ? O14 N14 Cu8 125.12(16) . . ? C72 N15 Cu9 111.07(17) . . ? C71 N16 O16 115.2(2) . . ? C71 N16 Cu9 118.91(19) . . ? O16 N16 Cu9 125.10(17) . . ? C82 N17 Cu10 111.51(17) . . ? C81 N18 O18 115.2(2) . . ? C81 N18 Cu10 119.43(19) . . ? O18 N18 Cu10 125.27(17) . . ? C92 N19 Cu6 111.70(19) . . ? C91 N20 O20 114.5(2) . . ? C91 N20 Cu6 119.7(2) . . ? O20 N20 Cu6 125.32(17) . . ? C1 O1 Cu1 107.52(16) . . ? N2 O2 Cu1 108.84(15) . . ? N2 O2 Gd1 123.14(14) . . ? Cu1 O2 Gd1 124.67(9) . . ? C11 O3 Cu2 107.95(17) . . ? N4 O4 Cu2 108.37(15) . . ? N4 O4 Gd1 125.18(15) . . ? Cu2 O4 Gd1 126.40(9) . . ? C21 O5 Cu3 107.11(17) . . ? N6 O6 Cu3 108.08(15) . . ? N6 O6 Gd1 124.21(14) . . ? Cu3 O6 Gd1 127.42(9) . . ? C31 O7 Cu4 107.33(17) . . ? N8 O8 Cu4 108.64(15) . . ? N8 O8 Gd1 121.22(15) . . ? Cu4 O8 Gd1 125.44(9) . . ? C41 O9 Cu5 107.31(17) . . ? N10 O10 Cu5 109.08(15) . . ? N10 O10 Gd1 124.06(15) . . ? Cu5 O10 Gd1 126.79(9) . . ? C51 O11 Cu6 106.88(18) . . ? N12 O12 Cu6 108.28(15) . . ? N12 O12 Gd2 123.86(15) . . ? Cu6 O12 Gd2 127.53(9) . . ? C61 O13 Cu7 107.19(17) . . ? N14 O14 Cu7 107.95(14) . . ? N14 O14 Gd2 126.33(14) . . ? Cu7 O14 Gd2 125.71(9) . . ? C71 O15 Cu8 107.55(17) . . ? N16 O16 Cu8 108.30(15) . . ? N16 O16 Gd2 123.82(15) . . ? Cu8 O16 Gd2 126.97(9) . . ? C81 O17 Cu9 108.12(16) . . ? N18 O18 Cu9 108.25(15) . . ? N18 O18 Gd2 121.90(15) . . ? Cu9 O18 Gd2 123.83(9) . . ? C91 O19 Cu10 108.02(17) . . ? N20 O20 Cu10 109.05(15) . . ? N20 O20 Gd2 123.96(15) . . ? Cu10 O20 Gd2 126.83(9) . . ? N2 C1 O1 122.7(2) . . ? N2 C1 C2 116.5(2) . . ? O1 C1 C2 120.8(2) . . ? N1 C2 C1 109.3(2) . . ? N1 C2 C3 113.5(2) . . ? C1 C2 C3 111.1(2) . . ? C4 C3 C2 114.9(2) . . ? C5 C4 C3 114.7(2) . . ? C10 C5 C6 118.7(3) . . ? C10 C5 C4 121.5(3) . . ? C6 C5 C4 119.7(3) . . ? C7 C6 C5 120.4(3) . . ? C6 C7 C8 120.2(3) . . ? C9 C8 C7 119.4(3) . . ? C10 C9 C8 120.5(4) . . ? C9 C10 C5 120.7(3) . . ? N4 C11 O3 122.6(2) . . ? N4 C11 C12 116.6(2) . . ? O3 C11 C12 120.7(2) . . ? N3 C12 C11 108.6(2) . . ? N3 C12 C13 112.7(2) . . ? C11 C12 C13 111.6(2) . . ? C12 C13 C14 115.0(3) . . ? C15 C14 C13 116.3(3) . . ? C16 C15 C20 118.2(4) . . ? C16 C15 C14 120.8(4) . . ? C20 C15 C14 121.0(3) . . ? C15 C16 C17 120.7(4) . . ? C18 C17 C16 119.9(4) . . ? C17 C18 C19 120.1(4) . . ? C18 C19 C20 119.8(4) . . ? C19 C20 C15 121.2(3) . . ? O5 C21 N6 123.7(3) . . ? O5 C21 C22 120.7(2) . . ? N6 C21 C22 115.6(2) . . ? N5 C22 C21 109.2(2) . . ? N5 C22 C23 113.9(2) . . ? C21 C22 C23 112.3(2) . . ? C22 C23 C24 113.0(2) . . ? C25 C24 C23 111.8(3) . . ? C30 C25 C26 118.3(3) . . ? C30 C25 C24 119.7(3) . . ? C26 C25 C24 122.0(3) . . ? C25 C26 C27 120.3(3) . . ? C28 C27 C26 120.7(3) . . ? C29 C28 C27 119.0(3) . . ? C30 C29 C28 120.0(3) . . ? C29 C30 C25 121.7(3) . . ? N8 C31 O7 122.7(2) . . ? N8 C31 C32 116.3(2) . . ? O7 C31 C32 120.6(2) . . ? N7 C32 C31 107.6(2) . . ? N7 C32 C33 110.0(2) . . ? C31 C32 C33 109.8(2) . . ? C34 C33 C32 112.8(2) . . ? C3A C34 C33 106.2(12) . . ? C3A C34 C35 15.0(9) . . ? C33 C34 C35 114.7(4) . . ? C36 C35 C40 118.5(5) . . ? C36 C35 C34 122.3(5) . . ? C40 C35 C34 119.2(5) . . ? C37 C36 C35 121.3(5) . . ? C36 C37 C38 119.8(4) . . ? C39 C38 C37 120.1(4) . . ? C38 C39 C40 119.7(4) . . ? C39 C40 C35 120.6(5) . . ? C3F C3A C3B 119.3(17) . . ? C3F C3A C34 112.9(16) . . ? C3B C3A C34 127.3(16) . . ? C3C C3B C3A 118.6(17) . . ? C3B C3C C3D 119.3(18) . . ? C3E C3D C3C 123.9(16) . . ? C3D C3E C3F 115.4(16) . . ? C3E C3F C3A 122.7(18) . . ? O9 C41 N10 124.1(3) . . ? O9 C41 C42 120.4(2) . . ? N10 C41 C42 115.4(2) . . ? N9 C42 C41 108.8(2) . . ? N9 C42 C43 113.8(2) . . ? C41 C42 C43 109.9(2) . . ? C42 C43 C44 115.2(2) . . ? C45 C44 C43 116.0(3) . . ? C46 C45 C50 117.2(4) . . ? C46 C45 C44 120.3(3) . . ? C50 C45 C44 122.4(3) . . ? C47 C46 C45 122.0(4) . . ? C46 C47 C48 119.9(4) . . ? C49 C48 C47 118.4(4) . . ? C50 C49 C48 121.1(4) . . ? C49 C50 C45 121.3(4) . . ? O11 C51 N12 124.3(3) . . ? O11 C51 C52 121.7(2) . . ? N12 C51 C52 113.9(3) . . ? N11 C52 C53 115.8(3) . . ? N11 C52 C51 107.9(2) . . ? C53 C52 C51 115.8(3) . . ? N11 C52 C5A 102.6(11) . . ? C53 C52 C5A 35.5(13) . . ? C51 C52 C5A 92.2(11) . . ? C52 C53 C54 113.4(3) . . ? C55 C54 C53 112.1(3) . . ? C60 C55 C56 117.7(4) . . ? C60 C55 C54 119.9(4) . . ? C56 C55 C54 122.3(4) . . ? C55 C56 C57 120.3(5) . . ? C58 C57 C56 120.3(5) . . ? C59 C58 C57 119.3(4) . . ? C58 C59 C60 120.0(4) . . ? C55 C60 C59 121.9(4) . . ? C5B C5A C52 129.3(19) . . ? C5C C5B C5A 126(2) . . ? C5H C5C C5B 122.9(14) . . ? C5H C5C C5D 118.1(15) . . ? C5B C5C C5D 118.9(13) . . ? C5E C5D C5C 122.8(15) . . ? C5F C5E C5D 116.4(15) . . ? C5E C5F C5G 121.0(15) . . ? C5H C5G C5F 120.4(17) . . ? C5C C5H C5G 120.7(18) . . ? O13 C61 N14 124.5(3) . . ? O13 C61 C62 120.4(2) . . ? N14 C61 C62 115.1(2) . . ? N13 C62 C61 109.4(2) . . ? N13 C62 C63 112.3(2) . . ? C61 C62 C63 109.6(2) . . ? C64 C63 C62 112.9(2) . . ? C65 C64 C63 114.7(3) . . ? C70 C65 C66 118.4(3) . . ? C70 C65 C64 122.5(3) . . ? C66 C65 C64 119.1(3) . . ? C65 C66 C67 120.3(4) . . ? C68 C67 C66 120.6(4) . . ? C67 C68 C69 120.3(3) . . ? C68 C69 C70 119.5(4) . . ? C65 C70 C69 121.0(4) . . ? N16 C71 O15 123.2(2) . . ? N16 C71 C72 116.9(2) . . ? O15 C71 C72 119.9(2) . . ? N15 C72 C71 108.7(2) . . ? N15 C72 C73 112.9(2) . . ? C71 C72 C73 109.4(2) . . ? C72 C73 C74 113.1(2) . . ? C75 C74 C73 111.3(2) . . ? C80 C75 C76 118.2(3) . . ? C80 C75 C74 120.3(3) . . ? C76 C75 C74 121.5(3) . . ? C77 C76 C75 120.3(3) . . ? C78 C77 C76 121.0(3) . . ? C79 C78 C77 118.6(3) . . ? C78 C79 C80 120.8(3) . . ? C79 C80 C75 121.1(3) . . ? O17 C81 N18 123.5(2) . . ? O17 C81 C82 119.9(2) . . ? N18 C81 C82 116.6(3) . . ? N17 C82 C81 109.0(2) . . ? N17 C82 C83 112.8(2) . . ? C81 C82 C83 110.9(2) . . ? C82 C83 C84 115.1(2) . . ? C85 C84 C83 115.7(2) . . ? C90 C85 C86 118.9(3) . . ? C90 C85 C84 120.7(3) . . ? C86 C85 C84 120.4(3) . . ? C87 C86 C85 119.8(3) . . ? C88 C87 C86 120.8(3) . . ? C87 C88 C89 119.4(3) . . ? C88 C89 C90 120.1(3) . . ? C89 C90 C85 120.9(3) . . ? N20 C91 O19 123.2(3) . . ? N20 C91 C92 116.3(3) . . ? O19 C91 C92 120.5(2) . . ? N19 C92 C91 108.6(2) . . ? N19 C92 C93 113.1(3) . . ? C91 C92 C93 111.2(2) . . ? C94 C93 C92 113.0(2) . . ? C95 C94 C93 114.1(2) . . ? C96 C95 C100 117.6(3) . . ? C96 C95 C94 121.5(3) . . ? C100 C95 C94 120.8(3) . . ? C97 C96 C95 121.0(3) . . ? C96 C97 C98 120.1(4) . . ? C99 C98 C97 119.9(3) . . ? C98 C99 C100 119.5(3) . . ? C99 C100 C95 121.7(3) . . ? C110 O110 Gd1 93.50(18) . . ? C110 O111 Gd1 93.46(18) . . ? O111 C110 O110 120.2(3) . . ? O111 C110 C111 120.4(3) . . ? O110 C110 C111 119.4(3) . . ? O111 C110 Gd1 60.13(15) . . ? O110 C110 Gd1 60.11(15) . . ? C111 C110 Gd1 178.0(2) . . ? C110 C111 C112 112.6(2) . . ? C113 C112 C111 113.7(2) 1_656 . ? C114 C113 C112 114.1(3) . 1_454 ? C115 C114 C113 115.1(2) . . ? O112 C115 O113 119.2(2) . . ? O112 C115 C114 120.1(3) . . ? O113 C115 C114 120.6(3) . . ? O112 C115 Gd2 59.82(14) . . ? O113 C115 Gd2 59.52(14) . . ? C114 C115 Gd2 175.3(2) . . ? C115 O112 Gd2 94.29(17) . . ? C115 O113 Gd2 94.47(17) . . ? C200 O200 Gd1 134.88(17) . . ? O201 C200 O200 123.9(2) . . ? O201 C200 C201 119.0(2) . . ? O200 C200 C201 117.1(2) . . ? C202 C201 C200 113.7(2) . . ? C201 C202 C203 111.5(2) . . ? C202 C203 C204 111.7(2) . . ? C205 C204 C203 110.0(2) . . ? O202 C205 O203 123.1(2) . . ? O202 C205 C204 119.4(2) . . ? O203 C205 C204 117.4(2) . . ? C205 O203 Gd2 145.91(18) . . ? O350 N350 O352 121.7(3) . . ? O350 N350 O351 118.7(3) . . ? O352 N350 O351 119.6(3) . . ? O360 N360 O361 121.0(3) . . ? O360 N360 O362 119.9(3) . . ? O361 N360 O362 119.1(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.64 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.123 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.154 _database_code_depnum_ccdc_archive 'CCDC 924730' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment '17820_web_deposit_cif_file_2_JosephJankolovits_1361058715.jj3140a.cif' data_jj3140a #TrackingRef '17820_web_deposit_cif_file_2_JosephJankolovits_1361058715.jj3140a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; [LaCu5(C8H8N2O2)5(C6H8O4)2]2(NO3)0.5(OH)1.5(H2O)32) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_absolute_configuration ad _chemical_formula_sum 'C97 H161.50 Cu10 La2 N20.50 O63' _chemical_formula_weight 3536.19 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.230(4) _cell_length_b 28.842(7) _cell_length_c 17.042(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.679(14) _cell_angle_gamma 90.00 _cell_volume 7783(3) _cell_formula_units_Z 2 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9570 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 27.99 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3590 _exptl_absorpt_coefficient_mu 1.960 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5308 _exptl_absorpt_correction_T_max 0.8133 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38. Sheldrick, G. SADABS (Version 2008/1) Bruker AXS area detector absorption and other corrections, University of Gottingen, Germany 2008. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 85(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 SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 312657 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 28.39 _reflns_number_total 38731 _reflns_number_gt 34775 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-APEX' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Restraints were applied as necessary to maintain reasonable geometries and displacement parameters, particularly in disordered regions. The squeeze routine in PLATON was utilized to treat scattering from void spaces where no atoms could be assigned. loop_ _platon_squeeze_void_count_electrons 1 0.458 0.834 0.218 413.0 45.1 2 0.190 0.802 0.762 7.8 2.6 3 0.542 0.334 -0.218 413.2 43.4 4 0.809 0.302 0.238 7.8 2.8 _platon_squeeze_details ; _iucr_refine_instructions_details ; TITL jj3140a in P2(1) CELL 0.71073 16.2296 28.8422 17.0424 90.0000 102.6794 90.0000 ZERR 2.00 0.0039 0.0065 0.0037 0.0000 0.0143 0.0000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O CU LA UNIT 194 323 41 126 20 4 TEMP -188.0 SIZE 0.11 0.28 0.37 acta L.S. 25 REM [LaCu5(C8H8N2O2)5(C6H8O4)2]2(NO3)0.5(OH)1.5(H2O)32) REM C92 H 161.5 N20.5 O63 LA2 Cu10 BOND FMAP 2 simu c100 > c105 delu c100 > c105 simu 0.01 c100 c101 c10a c10b c104 c105 delu 0.005 c100 c101 c10a c10b c104 c105 simu c110 > c115 delu c110 > c115 simu c110 c111 c11a c11b c114 c115 delu c110 c111 c11a c11b c114 c115 delu c3 > c8 delu c18 c19 delu c17 c18 delu n5 c18 delu c17 c1a delu n5 c1a delu c1a c2a delu 0.01 c19 > c24 simu c19 > c24 delu c2a > c2f simu c1a > c2f simu c27 > c32 delu c27 > c32 simu c35 > c40 simu c43 > c48 delu c43 > c48 simu c51 > c56 delu c51 > c56 simu c59 > c64 delu c59 > c64 simu c67 > c72 delu c67 > c72 flat 0.02 c66 > c72 dfix 1.54 0.01 c101 c102 c102 c103 c103 c104 c101 c10a c10a c10b c10b c104 dfix 1.54 0.01 c111 c112 c112 c113 c113 c114 c111 c11a c11a c11b c11b c114 dfix 1.51 0.001 c17 c18 c17 c1a c18 c19 c1a c2a dfix 1.47 0.005 n5 c18 n5 c1a dfix 1.26 0.01 n575 o575 n575 o576 n575 o577 flat c18 > c24 flat c1a > c2f flat n575 > o577 delu n575 o575 o576 o577 simu n575 o575 o576 o577 sadi n575 o575 n575 o576 n575 o577 sadi o575 o576 o575 o577 o576 o577 isor o540 o514 o54e o55z o514 o21 o517 o520 o521 o52b o580 isor 0.04 o543 o55f o56f o565 o54f o510 o54a o504 o509 o57a o58a o52a o530 o531 PLAN 12 WGHT 0.0953 9.9414 FVAR 0.03130 0.63061 0.56005 0.50000 LA1 6 1.04513 1.02814 0.70939 11.00000 0.04426 0.02415 = 0.02271 -0.00164 0.01147 -0.00407 LA2 6 0.89563 0.64831 0.77423 11.00000 0.03891 0.02991 = 0.02382 0.00362 0.00903 0.00352 CU1 5 0.88795 1.02993 0.50135 11.00000 0.04325 0.03642 = 0.02355 -0.00121 0.00545 -0.00310 CU2 5 1.17719 1.03793 0.54323 11.00000 0.04529 0.03525 = 0.02748 -0.00064 0.01389 0.00041 CU3 5 1.28585 1.05758 0.81344 11.00000 0.04340 0.04989 = 0.03003 -0.00141 0.00744 0.00082 CU4 5 1.06479 1.03673 0.93894 11.00000 0.05647 0.03151 = 0.02293 -0.00318 0.01298 -0.00444 CU5 5 0.81620 1.04283 0.74628 11.00000 0.04578 0.06123 = 0.03005 -0.01182 0.01305 -0.00678 CU6 5 0.66490 0.63696 0.63933 11.00000 0.03948 0.06944 = 0.02486 -0.00356 0.00662 0.00618 CU7 5 0.73054 0.65627 0.91337 11.00000 0.04200 0.04930 = 0.02362 -0.00157 0.01118 0.00191 CU8 5 1.01749 0.63833 0.99922 11.00000 0.04212 0.03549 = 0.02305 0.00338 0.00313 -0.00210 CU9 5 1.13002 0.61445 0.77699 11.00000 0.03845 0.06446 = 0.03210 0.01049 0.00920 0.00860 CU10 5 0.91381 0.63704 0.55535 11.00000 0.04274 0.03457 = 0.02321 0.00068 0.00972 0.00794 N1 3 1.16930 1.02136 0.42731 11.00000 0.07233 0.05391 = 0.02801 -0.01038 0.02372 -0.01491 AFIX 23 H1A 2 1.18740 1.04614 0.40154 11.00000 -1.20000 H1B 2 1.20474 0.99679 0.42461 11.00000 -1.20000 AFIX 0 N2 3 1.05736 1.03623 0.50840 11.00000 0.03469 0.03077 = 0.02340 -0.00337 0.00955 0.00135 N3 3 1.40464 1.05531 0.79445 11.00000 0.03668 0.09278 = 0.05000 -0.01006 0.01313 0.00508 AFIX 23 H3A 2 1.43077 1.08330 0.80895 11.00000 -1.20000 H3B 2 1.43478 1.03275 0.82668 11.00000 -1.20000 AFIX 0 N4 3 1.25686 1.05137 0.69865 11.00000 0.04026 0.04541 = 0.03066 0.00869 0.01305 0.00471 N5 3 1.14958 1.03172 1.04597 11.00000 0.06804 0.03486 = 0.02419 -0.00109 0.01023 0.00353 AFIX 23 PART 1 H5A 2 1.13700 1.05384 1.08045 10.50000 -1.20000 H5B 2 1.14388 1.00312 1.06810 10.50000 -1.20000 PART 2 H5C 2 1.13556 1.05289 1.08127 10.50000 -1.20000 H5D 2 1.14572 1.00259 1.06687 10.50000 -1.20000 AFIX 0 PART 0 N6 3 1.16612 1.04607 0.90166 11.00000 0.04908 0.03590 = 0.02883 -0.00274 0.01036 0.00356 N7 3 0.75519 1.02482 0.83244 11.00000 0.06302 0.10396 = 0.03795 -0.01547 0.00742 -0.02093 AFIX 23 H7A 2 0.70612 1.04178 0.82577 11.00000 -1.20000 H7B 2 0.74052 0.99400 0.82634 11.00000 -1.20000 AFIX 0 N8 3 0.90898 1.04646 0.83795 11.00000 0.05121 0.03661 = 0.03297 -0.00949 0.01372 -0.00884 N9 3 0.76629 1.02285 0.44685 11.00000 0.04832 0.07414 = 0.03479 -0.00593 0.00283 0.00207 AFIX 23 H9A 2 0.74958 1.04817 0.41442 11.00000 -1.20000 H9B 2 0.76002 0.99692 0.41465 11.00000 -1.20000 AFIX 0 N10 3 0.84380 1.03955 0.59440 11.00000 0.04466 0.04137 = 0.02936 -0.00708 0.01269 -0.00150 N11 3 0.60933 0.67051 0.91159 11.00000 0.04793 0.10018 = 0.03179 0.00258 0.01250 0.00635 AFIX 23 H11A 2 0.59146 0.65201 0.94860 11.00000 -1.20000 H11B 2 0.60494 0.70089 0.92661 11.00000 -1.20000 AFIX 0 N12 3 0.68752 0.64873 0.80126 11.00000 0.04041 0.06234 = 0.02448 -0.01015 0.00933 0.01022 N13 3 1.00717 0.65008 1.11298 11.00000 0.04769 0.03837 = 0.02092 0.00059 0.00198 0.00500 AFIX 23 H13A 2 1.01802 0.62305 1.14208 11.00000 -1.20000 H13B 2 1.04683 0.67166 1.13619 11.00000 -1.20000 AFIX 0 N14 3 0.89782 0.64193 0.97980 11.00000 0.04426 0.02808 = 0.02047 0.00236 0.00553 -0.00463 N15 3 1.24719 0.62104 0.84559 11.00000 0.03307 0.10683 = 0.05343 0.00804 0.00772 0.00844 AFIX 23 H15A 2 1.27426 0.59284 0.84906 11.00000 -1.20000 H15B 2 1.27734 0.64171 0.82178 11.00000 -1.20000 AFIX 0 N16 3 1.09842 0.62153 0.87914 11.00000 0.05454 0.04473 = 0.02591 0.01208 0.00142 0.00310 N17 3 1.00025 0.64738 0.48691 11.00000 0.04876 0.03505 = 0.02993 0.00058 0.01388 0.00350 AFIX 23 H17A 2 0.99456 0.62451 0.44846 11.00000 -1.20000 H17B 2 0.98989 0.67542 0.46089 11.00000 -1.20000 AFIX 0 N18 3 1.01313 0.62691 0.63711 11.00000 0.05087 0.03470 = 0.02528 0.00492 0.00941 0.00595 N19 3 0.60070 0.64797 0.52585 11.00000 0.04428 0.08569 = 0.03210 0.00833 0.00814 0.00740 AFIX 23 H19A 2 0.55929 0.62577 0.51230 11.00000 -1.20000 H19B 2 0.57468 0.67645 0.52296 11.00000 -1.20000 AFIX 0 N20 3 0.75729 0.62903 0.58850 11.00000 0.03597 0.05870 = 0.02428 -0.00503 0.00381 0.00551 O1 4 0.94153 1.01718 0.41158 11.00000 0.05336 0.02951 = 0.02891 -0.00275 0.00962 -0.00565 O2 4 0.99971 1.04650 0.55765 11.00000 0.04369 0.03082 = 0.02210 -0.00218 0.01232 -0.00500 O3 4 1.30075 1.03779 0.58407 11.00000 0.04615 0.05013 = 0.04099 0.00391 0.01491 0.00126 O4 4 1.17371 1.04992 0.65364 11.00000 0.03906 0.03634 = 0.02877 0.00112 0.01141 -0.00413 O5 4 1.31198 1.04849 0.93018 11.00000 0.04740 0.06956 = 0.03429 -0.00246 0.00356 0.01057 O6 4 1.16931 1.05434 0.82084 11.00000 0.04840 0.04668 = 0.02232 0.00643 0.00809 -0.00253 O7 4 0.95676 1.04289 0.97464 11.00000 0.05874 0.04466 = 0.02201 -0.00657 0.00979 -0.00747 O8 4 0.99438 1.05384 0.83432 11.00000 0.05159 0.03638 = 0.02557 -0.00565 0.01349 -0.00588 O9 4 0.72752 1.03241 0.64977 11.00000 0.04151 0.05265 = 0.04497 -0.00944 0.01491 -0.00256 O10 4 0.88997 1.04957 0.67134 11.00000 0.03996 0.03958 = 0.02482 -0.00749 0.00704 -0.00230 O11 4 0.57391 0.65369 0.69393 11.00000 0.03460 0.09672 = 0.03761 0.00139 0.00716 0.00217 O12 4 0.73699 0.63986 0.74540 11.00000 0.03782 0.06445 = 0.02268 -0.00229 0.00867 0.01057 O13 4 0.78000 0.66117 1.02828 11.00000 0.04745 0.04169 = 0.02934 -0.00450 0.01215 0.00286 O14 4 0.84211 0.63376 0.90526 11.00000 0.03669 0.04254 = 0.01947 -0.00289 0.00325 -0.00206 O15 4 1.13832 0.64315 1.01040 11.00000 0.04794 0.06047 = 0.02813 0.00789 0.00087 -0.00325 O16 4 1.01668 0.62144 0.89007 11.00000 0.03087 0.04502 = 0.02847 0.00162 0.00673 -0.00225 O17 4 1.15814 0.62572 0.67331 11.00000 0.04242 0.05950 = 0.03941 0.01216 0.01116 0.00587 O18 4 1.01440 0.61457 0.71674 11.00000 0.03474 0.06738 = 0.02670 0.01274 0.01117 0.01481 O19 4 0.80733 0.63326 0.47236 11.00000 0.04615 0.04144 = 0.02241 -0.00114 0.00966 0.01090 O20 4 0.84061 0.61953 0.62716 11.00000 0.04481 0.05022 = 0.02639 0.00326 0.00728 0.01638 C1 1 1.02230 1.02198 0.43715 11.00000 0.04908 0.02788 = 0.02771 0.00062 0.01352 -0.00272 C2 1 1.08198 1.00877 0.38480 11.00000 0.06210 0.03494 = 0.02758 0.00025 0.01006 -0.00521 AFIX 13 H2 2 1.06697 1.02676 0.33348 11.00000 -1.20000 AFIX 0 C3 1 1.07480 0.95806 0.36554 11.00000 0.05743 0.04180 = 0.03228 -0.00335 0.00451 0.00237 C4 1 1.07041 0.94291 0.28741 11.00000 0.16245 0.05077 = 0.03922 -0.01180 0.03059 0.00397 AFIX 43 H4 2 1.06990 0.96498 0.24593 11.00000 -1.20000 AFIX 0 C5 1 1.06672 0.89537 0.26883 11.00000 0.19762 0.05455 = 0.05420 -0.02647 0.04929 -0.03223 AFIX 43 H5 2 1.06449 0.88546 0.21524 11.00000 -1.20000 AFIX 0 C6 1 1.06632 0.86302 0.32871 11.00000 0.19041 0.03786 = 0.06169 -0.01884 0.02753 0.00694 AFIX 43 H6 2 1.06245 0.83091 0.31599 11.00000 -1.20000 AFIX 0 C7 1 1.07149 0.87722 0.40611 11.00000 0.14740 0.03926 = 0.05976 0.00006 0.03339 0.00464 AFIX 43 H7 2 1.07197 0.85485 0.44713 11.00000 -1.20000 AFIX 0 C8 1 1.07617 0.92537 0.42585 11.00000 0.15797 0.03222 = 0.03837 -0.00430 0.02926 0.00371 AFIX 43 H8 2 1.08019 0.93505 0.47984 11.00000 -1.20000 AFIX 0 C9 1 1.31547 1.04484 0.65872 11.00000 0.04096 0.04505 = 0.04411 0.00558 0.01674 0.00590 C10 1 1.40593 1.04539 0.70946 11.00000 0.04761 0.06182 = 0.04421 0.00265 0.00756 0.00254 AFIX 13 H10 2 1.43681 1.07128 0.68944 11.00000 -1.20000 AFIX 0 C11 1 1.44979 1.00160 0.69878 11.00000 0.04240 0.07684 = 0.04069 0.00082 0.01325 0.00962 C12 1 1.40729 0.95917 0.69262 11.00000 0.05044 0.07846 = 0.08188 0.01473 0.00867 0.01363 AFIX 43 H12 2 1.34948 0.95846 0.69546 11.00000 -1.20000 AFIX 0 C13 1 1.44906 0.91711 0.68220 11.00000 0.07697 0.08284 = 0.11139 -0.01708 -0.00017 0.02298 AFIX 43 H13 2 1.42049 0.88816 0.67812 11.00000 -1.20000 AFIX 0 C14 1 1.53608 0.92017 0.67808 11.00000 0.08686 0.13341 = 0.10138 0.00909 0.02290 0.06272 AFIX 43 H14 2 1.56599 0.89267 0.67124 11.00000 -1.20000 AFIX 0 C15 1 1.57769 0.96264 0.68393 11.00000 0.04404 0.12173 = 0.09135 -0.00845 0.02036 0.01904 AFIX 43 H15 2 1.63565 0.96378 0.68172 11.00000 -1.20000 AFIX 0 C16 1 1.53610 1.00239 0.69275 11.00000 0.03818 0.12145 = 0.03866 -0.00479 0.01218 0.00591 AFIX 43 H16 2 1.56485 1.03121 0.69496 11.00000 -1.20000 AFIX 0 same c1 > c8 C17 1 1.23817 1.04365 0.95138 11.00000 0.05077 0.05011 = 0.02757 -0.00220 0.00777 0.01102 PART 1 C18 1 1.23881 1.03774 1.03956 10.50000 0.08355 0.04927 = 0.02724 -0.00381 0.02783 0.02266 AFIX 13 H18 2 1.26500 1.06521 1.07130 10.50000 -1.20000 AFIX 0 C19 1 1.29004 0.99442 1.06495 10.50000 0.09484 0.10151 = 0.04506 0.04866 0.04210 0.05324 C20 1 1.26690 0.95286 1.02233 10.50000 0.16236 0.07321 = 0.09363 0.05615 0.05646 0.07115 AFIX 43 H20 2 1.22104 0.95302 0.97680 10.50000 -1.20000 AFIX 0 C21 1 1.31108 0.91039 1.04618 10.50000 0.21621 0.09523 = 0.15939 0.09678 0.09585 0.10863 AFIX 43 H21 2 1.29269 0.88181 1.02051 10.50000 -1.20000 AFIX 0 C22 1 1.38232 0.91300 1.10887 10.50000 0.18343 0.17758 = 0.19194 0.12434 0.09507 0.13972 AFIX 43 H22 2 1.41803 0.88666 1.12077 10.50000 -1.20000 AFIX 0 C23 1 1.40264 0.95285 1.15435 10.50000 0.15769 0.20839 = 0.15754 0.13428 0.03492 0.09917 AFIX 43 H23 2 1.44492 0.95177 1.20269 10.50000 -1.20000 AFIX 0 C24 1 1.36047 0.99558 1.12909 10.50000 0.09778 0.16853 = 0.08514 0.08505 0.02338 0.06400 AFIX 43 H24 2 1.37974 1.02394 1.15512 10.50000 -1.20000 AFIX 0 O21 4 0.21129 0.91948 0.19474 10.50000 0.17906 0.09931 = 0.12701 -0.01088 0.10402 0.01652 PART 2 same c2 > c8 C1A 1 1.23604 1.02415 1.03320 10.50000 0.08181 0.06683 = 0.01324 -0.01563 -0.00594 0.03459 AFIX 13 H1A1 2 1.27865 1.04006 1.07602 10.50000 -1.20000 AFIX 0 C2A 1 1.24446 0.97212 1.04190 10.50000 0.17227 0.07709 = 0.08821 0.01730 0.02656 0.07269 C2B 1 1.24480 0.94341 0.97424 10.50000 0.20070 0.07677 = 0.07201 0.01500 0.00442 0.02379 AFIX 43 H2B 2 1.23608 0.95736 0.92257 10.50000 -1.20000 AFIX 0 C2C 1 1.25778 0.89410 0.98069 10.50000 0.20892 0.08304 = 0.08054 -0.00268 0.02108 0.04555 AFIX 43 H2C 2 1.26620 0.87651 0.93597 10.50000 -1.20000 AFIX 0 C2D 1 1.25773 0.87249 1.05473 10.50000 0.25459 0.07615 = 0.10485 0.01668 0.05510 0.05129 AFIX 43 H2D 2 1.25858 0.83962 1.05860 10.50000 -1.20000 AFIX 0 C2E 1 1.25644 0.89923 1.12184 10.50000 0.25203 0.09490 = 0.07769 0.02775 0.02259 0.05981 AFIX 43 H2E 2 1.25729 0.88464 1.17199 10.50000 -1.20000 AFIX 0 C2F 1 1.25385 0.94868 1.11617 10.50000 0.21403 0.08995 = 0.08571 0.00152 0.03161 0.03845 AFIX 43 H2F 2 1.25858 0.96640 1.16395 10.50000 -1.20000 AFIX 0 PART 0 C25 1 0.89660 1.04066 0.90916 11.00000 0.04921 0.03948 = 0.03702 -0.01196 0.01451 -0.01068 C26 1 0.80535 1.03224 0.91448 11.00000 0.06156 0.06932 = 0.03137 -0.01947 0.02892 -0.01683 AFIX 13 H26 2 0.78394 1.06079 0.93673 11.00000 -1.20000 AFIX 0 C27 1 0.79798 0.99169 0.97012 11.00000 0.05343 0.05991 = 0.07717 -0.00621 0.03129 -0.01254 C28 1 0.75682 0.99566 1.02970 11.00000 0.07541 0.08767 = 0.04384 -0.00479 0.02534 -0.01936 AFIX 43 H28 2 0.73368 1.02501 1.03824 11.00000 -1.20000 AFIX 0 C29 1 0.74612 0.95948 1.07943 11.00000 0.09620 0.12246 = 0.05066 0.01413 0.01444 -0.03611 AFIX 43 H29 2 0.71353 0.96282 1.11911 11.00000 -1.20000 AFIX 0 C30 1 0.78561 0.91768 1.06851 11.00000 0.08105 0.11649 = 0.16152 0.05671 0.04452 -0.01706 AFIX 43 H30 2 0.77977 0.89187 1.10150 11.00000 -1.20000 AFIX 0 C31 1 0.83245 0.91312 1.01143 11.00000 0.12935 0.08300 = 0.19769 0.05358 0.08568 0.00917 AFIX 43 H31 2 0.85861 0.88448 1.00391 11.00000 -1.20000 AFIX 0 C32 1 0.84059 0.95091 0.96549 11.00000 0.13456 0.06174 = 0.17688 0.01504 0.11185 0.00237 AFIX 43 H32 2 0.87706 0.94897 0.92895 11.00000 -1.20000 AFIX 0 C33 1 0.76215 1.03070 0.58995 11.00000 0.04397 0.04653 = 0.03269 -0.00638 0.00963 -0.00674 C34 1 0.71118 1.01854 0.50552 11.00000 0.04479 0.06962 = 0.03106 -0.01123 0.00313 0.00342 AFIX 13 H34 2 0.66390 1.04133 0.49056 11.00000 -1.20000 AFIX 0 same c75 > c80 C35 1 0.67418 0.97114 0.50392 11.00000 0.05147 0.07926 = 0.05055 -0.03027 0.01873 -0.00776 C36 1 0.71885 0.93525 0.54402 11.00000 0.06292 0.06469 = 0.07889 -0.02083 0.01938 -0.01513 AFIX 43 H36 2 0.77307 0.94131 0.57690 11.00000 -1.20000 AFIX 0 C37 1 0.68767 0.88887 0.53876 11.00000 0.07646 0.06720 = 0.16536 -0.03018 0.03079 -0.01846 AFIX 43 H37 2 0.71995 0.86394 0.56618 11.00000 -1.20000 AFIX 0 C38 1 0.60864 0.88240 0.49198 11.00000 0.08672 0.11294 = 0.20427 -0.07719 0.04442 -0.04332 AFIX 43 H38 2 0.58450 0.85224 0.48774 11.00000 -1.20000 AFIX 0 C39 1 0.56186 0.91955 0.44968 11.00000 0.08410 0.13269 = 0.22581 -0.08301 0.00332 -0.03223 AFIX 43 H39 2 0.50847 0.91340 0.41532 11.00000 -1.20000 AFIX 0 C40 1 0.59250 0.96548 0.45724 11.00000 0.04939 0.14002 = 0.13533 -0.06735 0.01737 -0.01406 AFIX 43 H40 2 0.55975 0.99091 0.43224 11.00000 -1.20000 AFIX 0 C41 1 0.60738 0.65552 0.77009 11.00000 0.03780 0.06939 = 0.03629 -0.00649 0.00882 -0.00340 C42 1 0.55265 0.66290 0.83025 11.00000 0.04665 0.08483 = 0.03450 0.00023 0.00872 0.00806 AFIX 13 H42 2 0.51977 0.63381 0.83270 11.00000 -1.20000 AFIX 0 C43 1 0.49052 0.70151 0.80102 11.00000 0.05385 0.12459 = 0.03089 -0.01409 0.01219 0.01701 C44 1 0.40688 0.68915 0.76287 11.00000 0.03719 0.17423 = 0.05953 -0.00694 0.01202 0.01531 AFIX 43 H44 2 0.39145 0.65732 0.75839 11.00000 -1.20000 AFIX 0 C45 1 0.34767 0.72212 0.73227 11.00000 0.07212 0.20816 = 0.06287 -0.01626 -0.00156 0.05472 AFIX 43 H45 2 0.29217 0.71374 0.70494 11.00000 -1.20000 AFIX 0 C46 1 0.37298 0.77000 0.74320 11.00000 0.08672 0.19895 = 0.08089 -0.01119 0.00284 0.08020 AFIX 43 H46 2 0.33236 0.79337 0.72383 11.00000 -1.20000 AFIX 0 C47 1 0.45263 0.78317 0.78010 11.00000 0.13937 0.14191 = 0.10341 -0.02530 -0.00988 0.05782 AFIX 43 H47 2 0.46697 0.81507 0.78699 11.00000 -1.20000 AFIX 0 C48 1 0.51601 0.74712 0.80906 11.00000 0.06457 0.12532 = 0.07175 -0.00718 0.00118 0.02141 AFIX 43 H48 2 0.57288 0.75505 0.83263 11.00000 -1.20000 AFIX 0 C49 1 0.86132 0.65582 1.03759 11.00000 0.06188 0.02808 = 0.02313 0.00098 0.01073 -0.00289 C50 1 0.92076 0.66735 1.11640 11.00000 0.05713 0.03117 = 0.02064 0.00060 0.00349 0.00308 AFIX 13 H50 2 0.90137 0.65095 1.16082 11.00000 -1.20000 AFIX 0 C51 1 0.91973 0.71927 1.13117 11.00000 0.06205 0.02757 = 0.02203 0.00217 0.00330 -0.00419 C52 1 0.94583 0.75005 1.07883 11.00000 0.20843 0.04081 = 0.04697 0.00714 0.06088 0.00616 AFIX 43 H52 2 0.96489 0.73895 1.03340 11.00000 -1.20000 AFIX 0 C53 1 0.94362 0.79752 1.09396 11.00000 0.23727 0.03603 = 0.05924 0.00339 0.05007 -0.01965 AFIX 43 H53 2 0.96105 0.81889 1.05838 11.00000 -1.20000 AFIX 0 C54 1 0.91642 0.81369 1.15999 11.00000 0.14104 0.03317 = 0.04541 0.00093 0.00995 0.01228 AFIX 43 H54 2 0.91656 0.84608 1.17013 11.00000 -1.20000 AFIX 0 C55 1 0.88967 0.78426 1.21029 11.00000 0.13932 0.04607 = 0.05575 -0.00355 0.03419 0.01779 AFIX 43 H55 2 0.86943 0.79562 1.25490 11.00000 -1.20000 AFIX 0 C56 1 0.89218 0.73643 1.19574 11.00000 0.10085 0.04305 = 0.05257 -0.00361 0.04391 0.00022 AFIX 43 H56 2 0.87428 0.71545 1.23164 11.00000 -1.20000 AFIX 0 C57 1 1.15427 0.63353 0.94276 11.00000 0.04059 0.05752 = 0.03729 0.00998 0.00936 0.00598 C58 1 1.24521 0.63781 0.92904 11.00000 0.03454 0.08624 = 0.03511 0.01994 0.00416 0.00039 AFIX 13 H58 2 1.28216 0.61674 0.96828 11.00000 -1.20000 AFIX 0 C59 1 1.27881 0.68577 0.94469 11.00000 0.04793 0.07166 = 0.07781 0.00953 0.02111 -0.00178 C60 1 1.36399 0.69207 0.97772 11.00000 0.06131 0.10056 = 0.08311 -0.01023 0.00279 -0.01768 AFIX 43 H60 2 1.39997 0.66607 0.99262 11.00000 -1.20000 AFIX 0 C61 1 1.39549 0.73568 0.98858 11.00000 0.06894 0.10631 = 0.16027 -0.01859 0.02253 -0.02189 AFIX 43 H61 2 1.45271 0.74026 1.01541 11.00000 -1.20000 AFIX 0 C62 1 1.34718 0.77216 0.96208 11.00000 0.09754 0.09113 = 0.24982 0.00819 0.05121 -0.03485 AFIX 43 H62 2 1.37084 0.80243 0.96784 11.00000 -1.20000 AFIX 0 C63 1 1.26443 0.76642 0.92692 11.00000 0.07416 0.08201 = 0.28276 0.04062 0.05310 -0.01078 AFIX 43 H63 2 1.22918 0.79259 0.91103 11.00000 -1.20000 AFIX 0 C64 1 1.23242 0.72285 0.91465 11.00000 0.05568 0.07619 = 0.18680 0.03815 0.03857 -0.00175 AFIX 43 H64 2 1.17639 0.71854 0.88438 11.00000 -1.20000 AFIX 0 C65 1 1.08819 0.63136 0.62125 11.00000 0.04324 0.03546 = 0.03468 0.00212 0.01086 0.00885 C66 1 1.08799 0.64698 0.53588 11.00000 0.05286 0.05331 = 0.02317 0.00023 0.01729 0.00789 AFIX 13 H66 2 1.11997 0.62320 0.51188 11.00000 -1.20000 AFIX 0 C67 1 1.13396 0.69145 0.53717 11.00000 0.06311 0.06489 = 0.05481 0.02214 -0.00030 -0.01809 same c75 > c80 C68 1 1.19982 0.69375 0.50038 11.00000 0.09218 0.12586 = 0.08449 0.01484 0.02983 -0.04068 AFIX 43 H68 2 1.21509 0.66744 0.47317 11.00000 -1.20000 AFIX 0 C69 1 1.24699 0.73677 0.50282 11.00000 0.11518 0.16710 = 0.14379 0.04431 0.01626 -0.08289 AFIX 43 H69 2 1.29692 0.73865 0.48248 11.00000 -1.20000 AFIX 0 C70 1 1.21579 0.77471 0.53608 11.00000 0.13036 0.08739 = 0.20006 0.06946 -0.03300 -0.05570 AFIX 43 H70 2 1.23784 0.80450 0.52855 11.00000 -1.20000 AFIX 0 C71 1 1.15287 0.77117 0.58053 11.00000 0.06881 0.04926 = 0.24589 0.02878 -0.04143 -0.01001 AFIX 43 H71 2 1.13893 0.79682 0.61011 11.00000 -1.20000 AFIX 0 C72 1 1.11092 0.72829 0.57989 11.00000 0.04996 0.04070 = 0.19104 -0.00167 0.00501 -0.00075 AFIX 43 H72 2 1.06725 0.72471 0.60853 11.00000 -1.20000 AFIX 0 C73 1 0.74612 0.63568 0.51095 11.00000 0.05326 0.03820 = 0.01850 -0.00332 0.00846 0.00830 C74 1 0.65638 0.64650 0.46672 11.00000 0.05334 0.06185 = 0.02126 -0.00574 0.00705 0.00219 AFIX 13 H74 2 0.63637 0.62096 0.42749 11.00000 -1.20000 AFIX 0 C75 1 0.65555 0.69192 0.41978 11.00000 0.04397 0.05412 = 0.03492 0.00149 0.00823 0.01807 C76 1 0.69240 0.73170 0.45466 11.00000 0.09696 0.06093 = 0.06955 0.00798 -0.02524 -0.00471 AFIX 43 H76 2 0.72113 0.73115 0.50959 11.00000 -1.20000 AFIX 0 C77 1 0.68879 0.77384 0.41078 11.00000 0.10173 0.05789 = 0.09615 0.01106 -0.00324 -0.00966 AFIX 43 H77 2 0.71029 0.80188 0.43662 11.00000 -1.20000 AFIX 0 C78 1 0.65369 0.77278 0.33084 11.00000 0.11541 0.06124 = 0.08395 0.01254 0.00958 0.00686 AFIX 43 H78 2 0.65403 0.80010 0.29977 11.00000 -1.20000 AFIX 0 C79 1 0.61677 0.73212 0.29289 11.00000 0.12336 0.11117 = 0.05503 0.02574 0.00607 0.02142 AFIX 43 H79 2 0.58972 0.73234 0.23748 11.00000 -1.20000 AFIX 0 C80 1 0.62058 0.69169 0.33787 11.00000 0.12182 0.05770 = 0.04861 0.00228 0.00435 0.01719 AFIX 43 H80 2 0.59900 0.66359 0.31226 11.00000 -1.20000 AFIX 0 O100 4 0.95537 0.95685 0.64472 11.00000 0.04845 0.03272 = 0.09013 -0.02042 0.01264 0.00201 O101 4 1.08636 0.95571 0.63566 11.00000 0.05142 0.03080 = 0.03214 -0.00074 0.01324 -0.00454 C100 1 1.01789 0.93494 0.63294 11.00000 0.05980 0.02964 = 0.02820 -0.00391 0.01322 0.00412 C101 1 1.01228 0.88351 0.61514 11.00000 0.06779 0.02424 = 0.04130 -0.00552 0.01959 -0.00002 AFIX 23 PART 1 H10P 2 1.03602 0.86638 0.66535 31.00000 -1.20000 H10Q 2 1.04763 0.87634 0.57615 31.00000 -1.20000 PART 2 H10R 2 1.02086 0.87821 0.56009 -31.00000 -1.20000 H10S 2 1.05876 0.86775 0.65309 -31.00000 -1.20000 AFIX 0 PART 1 C102 1 0.92209 0.86601 0.58101 31.00000 0.06100 0.03171 = 0.07941 -0.02481 0.00865 0.00531 AFIX 23 H10A 2 0.90623 0.86847 0.52166 31.00000 -1.20000 H10B 2 0.87984 0.88236 0.60490 31.00000 -1.20000 AFIX 0 C103 1 0.93559 0.80983 0.61247 31.00000 0.06274 0.05006 = 0.03375 -0.02375 0.00626 0.01290 AFIX 23 H10C 2 0.96199 0.79247 0.57426 31.00000 -1.20000 H10D 2 0.97545 0.80919 0.66553 31.00000 -1.20000 AFIX 0 PART 2 C10A 1 0.93006 0.85939 0.62022 -31.00000 0.06296 0.04626 = 0.01928 -0.00738 0.00632 -0.00031 AFIX 23 H10E 2 0.88309 0.88189 0.60577 -31.00000 -1.20000 H10F 2 0.93340 0.84960 0.67652 -31.00000 -1.20000 AFIX 0 C10B 1 0.90882 0.81465 0.56243 -31.00000 0.07405 0.02625 = 0.05829 -0.02041 0.01040 -0.00691 AFIX 23 H10G 2 0.87179 0.82222 0.50967 -31.00000 -1.20000 H10H 2 0.96029 0.79853 0.55462 -31.00000 -1.20000 AFIX 0 PART 0 C104 1 0.86074 0.78661 0.61925 11.00000 0.17215 0.03778 = 0.07412 0.00400 0.06383 0.00786 AFIX 23 PART 1 H10T 2 0.81579 0.79443 0.57172 31.00000 -1.20000 H10U 2 0.84279 0.79852 0.66738 31.00000 -1.20000 PART 2 H10V 2 0.87933 0.79980 0.67389 -31.00000 -1.20000 H10W 2 0.79987 0.79375 0.60092 -31.00000 -1.20000 AFIX 0 PART 0 C105 1 0.86781 0.73546 0.62555 11.00000 0.12072 0.03844 = 0.03450 -0.00451 0.01643 0.01576 O102 4 0.84026 0.71566 0.68078 11.00000 0.09784 0.04779 = 0.03832 0.00723 0.02052 0.01838 O103 4 0.89577 0.71547 0.56847 11.00000 0.05770 0.03397 = 0.04219 -0.01040 0.00650 0.01097 O110 4 1.07401 0.96221 0.80566 11.00000 0.14906 0.02734 = 0.03577 0.00018 0.04049 -0.00635 O111 4 1.04467 0.95881 0.92563 11.00000 0.10519 0.02428 = 0.03550 -0.00277 0.02779 -0.01011 C110 1 1.05167 0.94102 0.86070 11.00000 0.09247 0.02976 = 0.02978 0.00210 0.01896 0.00216 C111 1 1.02836 0.88987 0.84592 11.00000 0.13204 0.03348 = 0.03814 -0.00054 0.01651 -0.01182 AFIX 23 PART 1 H11P 2 0.98622 0.88800 0.79432 21.00000 -1.20000 H11Q 2 1.07959 0.87354 0.83800 21.00000 -1.20000 PART 2 H11R 2 0.96762 0.88787 0.81988 -21.00000 -1.20000 H11S 2 1.06064 0.87654 0.80831 -21.00000 -1.20000 AFIX 0 PART 1 C112 1 0.99443 0.86308 0.90598 21.00000 0.08117 0.04140 = 0.05754 -0.01029 0.03310 -0.01578 AFIX 23 H11C 2 0.94804 0.88098 0.92081 21.00000 -1.20000 H11D 2 1.03957 0.85935 0.95510 21.00000 -1.20000 AFIX 0 C113 1 0.96051 0.81416 0.87578 21.00000 0.07717 0.04755 = 0.06990 -0.00298 0.04214 -0.00890 AFIX 23 H11E 2 0.93470 0.79985 0.91745 21.00000 -1.20000 H11F 2 0.91517 0.81821 0.82691 21.00000 -1.20000 AFIX 0 PART 2 C11A 1 1.04449 0.86053 0.92365 -21.00000 0.10988 0.02772 = 0.04901 0.00360 0.03817 -0.01625 AFIX 23 H11G 2 1.09720 0.87278 0.95804 -21.00000 -1.20000 H11H 2 0.99855 0.86851 0.95110 -21.00000 -1.20000 AFIX 0 C11B 1 1.05250 0.80762 0.92786 -21.00000 0.15310 0.02408 = 0.09587 -0.01491 0.08369 -0.01166 AFIX 23 H11I 2 1.11287 0.80008 0.94858 -21.00000 -1.20000 H11J 2 1.02160 0.79656 0.96832 -21.00000 -1.20000 AFIX 0 PART 0 C114 1 1.02381 0.78155 0.85682 11.00000 0.08844 0.04527 = 0.10512 -0.01643 0.02419 -0.00301 AFIX 23 PART 1 H11T 2 1.07092 0.77846 0.90449 21.00000 -1.20000 H11U 2 1.04708 0.79451 0.81242 21.00000 -1.20000 PART 2 H11V 2 1.07594 0.78167 0.83560 -21.00000 -1.20000 H11W 2 0.98405 0.80209 0.82022 -21.00000 -1.20000 AFIX 0 PART 0 C115 1 0.98703 0.73339 0.83244 11.00000 0.06469 0.05445 = 0.04958 -0.00499 0.00516 -0.00985 O112 4 1.01358 0.71080 0.78331 11.00000 0.06706 0.05741 = 0.06715 0.00586 0.02394 -0.00458 O113 4 0.92222 0.72100 0.86172 11.00000 0.11533 0.05978 = 0.03211 -0.00264 0.02610 -0.01955 O300 4 1.04179 1.11568 0.69634 11.00000 0.05126 0.02412 = 0.03107 0.00096 0.00427 -0.00463 O301 4 0.88395 0.56072 0.78729 11.00000 0.05569 0.03066 = 0.04299 -0.00514 0.01716 0.00129 O400 4 0.71425 0.64398 1.17074 11.00000 0.04830 0.05598 = 0.03381 0.00259 0.01119 0.00292 O401 4 0.76568 0.73884 0.89196 11.00000 0.09737 0.06695 = 0.07222 0.00701 0.01579 0.00237 O402 4 1.13320 0.52886 0.75657 11.00000 0.04782 0.06113 = 0.03560 0.00931 0.01141 0.01566 O500 4 0.81968 0.66387 0.32173 11.00000 0.05020 0.03757 = 0.03157 0.00340 0.01072 0.00628 O501 4 1.02424 0.51268 0.86416 11.00000 0.05512 0.05089 = 0.03691 0.00555 0.01697 0.01035 O502 4 0.90778 0.73770 0.41408 11.00000 0.10223 0.04599 = 0.05195 -0.00406 0.00704 -0.01198 O503 4 0.94096 0.43659 0.91608 11.00000 0.14368 0.06923 = 0.04639 -0.01175 0.03972 -0.00951 O504 4 0.58691 0.51564 0.50440 11.00000 0.08076 0.24664 = 0.05098 -0.01591 0.02267 -0.06797 O506 4 0.54885 0.60151 1.00704 11.00000 0.07002 0.11673 = 0.06640 0.02814 0.02193 0.02047 O507 4 1.07973 0.67435 0.28757 11.00000 0.07309 0.07224 = 0.08737 -0.00430 0.02635 -0.01945 O508 4 1.05575 0.75504 0.36617 11.00000 0.14253 0.07504 = 0.09252 0.01339 -0.00109 -0.00981 O510 4 0.74044 0.85987 0.76099 11.00000 0.12378 0.14409 = 0.27678 0.03229 0.05868 -0.00745 O512 4 0.70737 0.76388 0.72251 11.00000 0.14511 0.09223 = 0.11334 0.02288 0.06952 0.03905 O513 4 0.83415 0.94200 0.74580 11.00000 0.10024 0.07781 = 0.11022 -0.02573 0.05109 -0.00257 O516 4 0.55564 0.74888 0.60714 11.00000 0.23204 0.27255 = 0.16369 -0.03077 0.05342 -0.09194 O514 4 0.29741 0.93457 0.46601 11.00000 0.15744 0.25142 = 0.30600 -0.17238 -0.02292 0.07271 O530 4 0.22697 0.90130 0.64139 11.00000 0.07223 0.13526 = 0.40315 -0.05415 0.06743 0.02280 O531 4 0.24311 0.89826 0.79467 11.00000 0.23199 0.44349 = 0.24935 0.05860 0.12687 0.04280 PART 1 O543 4 0.23118 0.68617 0.13981 10.50000 0.10808 0.08894 = 0.02438 -0.00752 0.01935 -0.05571 PART 2 O54E 4 0.18992 0.74888 0.12328 10.50000 0.15322 0.36933 = 0.13892 -0.05619 0.07661 -0.06874 PART 0 O54C 4 0.22724 0.62739 0.26932 11.00000 0.08426 0.08359 = 0.09332 0.02202 0.01972 -0.01707 O54D 4 0.62345 1.07513 0.88773 11.00000 0.15942 0.20652 = 0.09761 -0.03036 0.02896 0.02341 PART 1 O540 4 0.54265 0.65793 0.13572 10.50000 0.02453 0.13521 = 0.07472 -0.05613 -0.00601 0.02961 PART 2 O54A 4 0.40633 0.67748 0.19474 10.50000 0.03319 0.34816 = 0.07283 -0.02243 0.01660 0.02699 PART 1 O550 4 0.52724 1.00719 0.91873 10.50000 0.14653 0.07729 = 0.04419 -0.01368 -0.02641 0.06213 PART 2 O55A 4 0.54911 0.95931 0.90649 10.50000 0.11486 0.12054 = 0.06966 -0.00942 -0.00029 0.01539 PART 1 O555 4 0.23995 0.46420 0.70168 10.50000 0.10722 0.07617 = 0.04018 0.02595 0.01941 0.07191 O55Z 4 0.26164 0.43685 0.69684 10.50000 0.16694 0.38892 = 0.10725 0.02150 0.04496 0.04848 PART 2 O55F 4 0.17778 0.41228 0.67972 10.50000 0.10582 0.22144 = 0.12571 0.10530 0.03586 -0.02281 PART 1 O565 4 0.65958 0.76655 0.98920 10.50000 0.10242 0.18558 = 0.11549 -0.08282 -0.02296 0.05198 PART 2 O56F 4 0.67494 0.77264 1.06452 10.50000 0.11889 0.18076 = 0.10823 0.00459 -0.03931 0.03010 PART 0 O54F 4 0.30620 0.59677 0.65201 11.00000 0.05275 0.20187 = 0.12730 -0.09501 -0.00474 0.01511 O509 4 0.42554 0.64736 0.58944 11.00000 0.11014 0.49326 = 0.10312 -0.00274 0.05586 -0.02930 O517 4 0.45613 0.55870 0.70793 11.00000 0.10893 0.34724 = 0.14276 0.01076 0.05447 -0.03478 PART 1 O520 4 0.60654 0.55684 0.64839 10.50000 0.03145 0.06810 = 0.03049 -0.00870 0.01203 -0.01143 O521 4 0.75515 0.50594 0.72061 10.50000 0.06878 0.04709 = 0.03903 -0.00160 0.01257 -0.02214 PART 2 O52A 4 0.73065 0.52670 0.75842 10.25000 0.04724 0.09440 = 0.04504 0.03206 -0.00913 -0.05322 PART 3 O52B 4 0.66347 0.55314 0.64220 10.25000 0.12770 0.03809 = 0.02377 -0.00178 -0.01930 -0.00238 PART 1 O580 4 0.34509 0.53515 0.81714 10.50000 0.07429 0.08626 = 0.08476 -0.00210 -0.00474 0.02163 O57A 4 0.39479 0.63028 0.32951 10.50000 0.22825 0.23011 = 0.19270 0.10716 -0.01096 0.04798 PART 2 O58A 4 0.40464 0.55223 0.89876 10.50000 0.02854 0.21157 = 0.20486 0.11857 0.02649 0.04281 N575 3 0.41816 0.61379 0.40039 10.50000 0.08019 0.13562 = 0.08876 -0.00214 0.00158 -0.02065 O575 4 0.44807 0.61835 0.33746 10.50000 0.18153 0.10717 = 0.15717 0.05972 0.08534 0.05369 O576 4 0.35152 0.63687 0.40564 10.50000 0.10594 0.13273 = 0.08684 -0.00728 0.01946 -0.00104 O577 4 0.45858 0.59011 0.46083 10.50000 0.05374 0.12390 = 0.07356 -0.00793 -0.00756 -0.03286 PART 0 HKLF 4 END ; _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^)+(0.0953P)^2^+9.9414P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.011(10) _refine_ls_number_reflns 38731 _refine_ls_number_parameters 1903 _refine_ls_number_restraints 844 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.1468 _refine_ls_wR_factor_gt 0.1427 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.002 _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 La1 La 1.04510(2) 1.02815(2) 0.709379(16) 0.02968(6) Uani 1 1 d . B . La2 La 0.895642(19) 0.64833(2) 0.774218(17) 0.03044(7) Uani 1 1 d . B . Cu1 Cu 0.88797(4) 1.02990(3) 0.50136(4) 0.03475(13) Uani 1 1 d . . . Cu2 Cu 1.17719(5) 1.03793(3) 0.54322(4) 0.03502(14) Uani 1 1 d . . . Cu3 Cu 1.28586(5) 1.05757(3) 0.81342(4) 0.04129(16) Uani 1 1 d . B . Cu4 Cu 1.06475(5) 1.03674(3) 0.93894(4) 0.03623(15) Uani 1 1 d . B . Cu5 Cu 0.81617(5) 1.04283(4) 0.74624(4) 0.04510(18) Uani 1 1 d . B . Cu6 Cu 0.66487(5) 0.63699(4) 0.63933(4) 0.04480(18) Uani 1 1 d . . . Cu7 Cu 0.73056(5) 0.65628(3) 0.91335(4) 0.03776(15) Uani 1 1 d . Q . Cu8 Cu 1.01755(4) 0.63836(3) 0.99925(4) 0.03408(14) Uani 1 1 d . Q . Cu9 Cu 1.13005(5) 0.61447(4) 0.77703(4) 0.04466(18) Uani 1 1 d . Q . Cu10 Cu 0.91380(4) 0.63705(3) 0.55532(4) 0.03309(14) Uani 1 1 d . B . N1 N 1.1688(4) 1.0215(2) 0.4276(3) 0.0502(14) Uani 1 1 d . . . H1A H 1.1867 1.0463 0.4019 0.060 Uiso 1 1 calc R . . H1B H 1.2046 0.9971 0.4249 0.060 Uiso 1 1 calc R . . N2 N 1.0575(3) 1.03625(15) 0.5086(2) 0.0288(8) Uani 1 1 d . . . N3 N 1.4046(4) 1.0558(3) 0.7943(4) 0.0581(16) Uani 1 1 d . . . H3A H 1.4301 1.0840 0.8080 0.070 Uiso 1 1 calc R . . H3B H 1.4353 1.0336 0.8271 0.070 Uiso 1 1 calc R . . N4 N 1.2569(3) 1.05122(19) 0.6985(3) 0.0382(10) Uani 1 1 d . . . N5 N 1.1496(3) 1.03150(19) 1.0459(3) 0.0431(11) Uani 1 1 d DU . . H5A H 1.1369 1.0535 1.0806 0.052 Uiso 0.50 1 calc PR A 1 H5B H 1.1440 1.0028 1.0677 0.052 Uiso 0.50 1 calc PR A 1 H5C H 1.1356 1.0527 1.0812 0.052 Uiso 0.50 1 d PR A 2 H5D H 1.1458 1.0024 1.0668 0.052 Uiso 0.50 1 d PR A 2 N6 N 1.1663(3) 1.04600(17) 0.9016(3) 0.0377(10) Uani 1 1 d . . . N7 N 0.7556(4) 1.0246(3) 0.8318(4) 0.0676(19) Uani 1 1 d . B . H7A H 0.7062 1.0413 0.8250 0.081 Uiso 1 1 calc R . . H7B H 0.7413 0.9937 0.8256 0.081 Uiso 1 1 calc R . . N8 N 0.9092(3) 1.04634(18) 0.8381(3) 0.0400(11) Uani 1 1 d . B . N9 N 0.7663(4) 1.0226(3) 0.4469(3) 0.0531(14) Uani 1 1 d . . . H9A H 0.7495 1.0478 0.4142 0.064 Uiso 1 1 calc R . . H9B H 0.7601 0.9966 0.4150 0.064 Uiso 1 1 calc R . . N10 N 0.8435(3) 1.03965(18) 0.5946(3) 0.0375(10) Uani 1 1 d . B . N11 N 0.6095(4) 0.6709(3) 0.9122(3) 0.0606(17) Uani 1 1 d . Q . H11A H 0.5916 0.6526 0.9493 0.073 Uiso 1 1 calc R . . H11B H 0.6054 0.7014 0.9269 0.073 Uiso 1 1 calc R . . N12 N 0.6878(3) 0.6490(2) 0.8012(3) 0.0421(11) Uani 1 1 d . . . N13 N 1.0072(3) 0.65002(19) 1.1131(3) 0.0368(9) Uani 1 1 d . Q . H13A H 1.0180 0.6230 1.1422 0.044 Uiso 1 1 calc R . . H13B H 1.0468 0.6716 1.1364 0.044 Uiso 1 1 calc R . . N14 N 0.8977(3) 0.64202(16) 0.9796(2) 0.0311(9) Uani 1 1 d . Q . N15 N 1.2474(4) 0.6217(3) 0.8459(4) 0.0641(18) Uani 1 1 d . . . H15A H 1.2751 0.5937 0.8492 0.077 Uiso 1 1 calc R . . H15B H 1.2771 0.6426 0.8221 0.077 Uiso 1 1 calc R . . N16 N 1.0985(4) 0.62153(19) 0.8790(3) 0.0428(12) Uani 1 1 d . Q . N17 N 1.0004(3) 0.64725(18) 0.4869(3) 0.0371(9) Uani 1 1 d . . . H17A H 0.9949 0.6242 0.4488 0.044 Uiso 1 1 calc R . . H17B H 0.9898 0.6752 0.4605 0.044 Uiso 1 1 calc R . . N18 N 1.0131(3) 0.62709(17) 0.6373(3) 0.0360(10) Uani 1 1 d . B . N19 N 0.6013(3) 0.6480(3) 0.5258(3) 0.0546(15) Uani 1 1 d . Q . H19A H 0.5600 0.6257 0.5121 0.066 Uiso 1 1 calc R . . H19B H 0.5751 0.6764 0.5229 0.066 Uiso 1 1 calc R . . N20 N 0.7570(3) 0.6291(2) 0.5886(3) 0.0394(11) Uani 1 1 d . Q . O1 O 0.9420(3) 1.01720(13) 0.4118(2) 0.0367(8) Uani 1 1 d . . . O2 O 0.9998(2) 1.04646(13) 0.5575(2) 0.0316(7) Uani 1 1 d . . . O3 O 1.3005(3) 1.03781(17) 0.5842(3) 0.0448(10) Uani 1 1 d . . . O4 O 1.1739(2) 1.04993(14) 0.6537(2) 0.0340(8) Uani 1 1 d . . . O5 O 1.3120(3) 1.04888(19) 0.9302(3) 0.0505(11) Uani 1 1 d . . . O6 O 1.1693(3) 1.05432(15) 0.8209(2) 0.0391(9) Uani 1 1 d . B . O7 O 0.9568(3) 1.04287(15) 0.9745(2) 0.0409(9) Uani 1 1 d . . . O8 O 0.9944(3) 1.05387(14) 0.8341(2) 0.0366(8) Uani 1 1 d . . . O9 O 0.7274(3) 1.03242(17) 0.6497(3) 0.0456(10) Uani 1 1 d . B . O10 O 0.8899(2) 1.04953(14) 0.6715(2) 0.0337(8) Uani 1 1 d . . . O11 O 0.5742(3) 0.6534(2) 0.6939(3) 0.0557(13) Uani 1 1 d . Q . O12 O 0.7370(2) 0.63997(17) 0.7454(2) 0.0409(9) Uani 1 1 d . B . O13 O 0.7802(3) 0.66122(15) 1.0282(2) 0.0395(9) Uani 1 1 d . . . O14 O 0.8422(2) 0.63382(14) 0.9054(2) 0.0337(8) Uani 1 1 d . . . O15 O 1.1387(3) 0.64310(18) 1.0104(2) 0.0460(10) Uani 1 1 d . Q . O16 O 1.0166(2) 0.62145(15) 0.8900(2) 0.0345(8) Uani 1 1 d . . . O17 O 1.1584(3) 0.62595(18) 0.6736(3) 0.0473(11) Uani 1 1 d . Q . O18 O 1.0146(3) 0.61471(17) 0.7168(2) 0.0423(10) Uani 1 1 d . . . O19 O 0.8075(3) 0.63345(15) 0.4726(2) 0.0358(8) Uani 1 1 d . B . O20 O 0.8406(3) 0.61942(16) 0.6272(2) 0.0400(9) Uani 1 1 d . . . C1 C 1.0221(4) 1.02217(18) 0.4373(3) 0.0343(11) Uani 1 1 d D . . C2 C 1.0827(4) 1.0086(2) 0.3849(3) 0.0416(13) Uani 1 1 d D . . H2 H 1.0679 1.0266 0.3335 0.050 Uiso 1 1 calc R . . C3 C 1.0747(4) 0.9582(2) 0.3656(4) 0.0439(13) Uani 1 1 d DU . . C4 C 1.0700(8) 0.9427(3) 0.2870(5) 0.083(3) Uani 1 1 d DU . . H4 H 1.0682 0.9648 0.2453 0.100 Uiso 1 1 calc R . . C5 C 1.0679(10) 0.8954(3) 0.2686(6) 0.102(4) Uani 1 1 d DU . . H5 H 1.0680 0.8856 0.2154 0.122 Uiso 1 1 calc R . . C6 C 1.0656(9) 0.8632(3) 0.3275(6) 0.091(4) Uani 1 1 d DU . . H6 H 1.0595 0.8313 0.3140 0.109 Uiso 1 1 calc R . . C7 C 1.0722(9) 0.8770(3) 0.4063(6) 0.087(3) Uani 1 1 d DU . . H7 H 1.0736 0.8545 0.4473 0.104 Uiso 1 1 calc R . . C8 C 1.0769(7) 0.9254(2) 0.4260(4) 0.072(3) Uani 1 1 d DU . . H8 H 1.0816 0.9350 0.4801 0.086 Uiso 1 1 calc R . . C9 C 1.3156(4) 1.0448(2) 0.6582(4) 0.0420(13) Uani 1 1 d . . . C10 C 1.4060(4) 1.0451(3) 0.7089(4) 0.0526(16) Uani 1 1 d . . . H10 H 1.4370 1.0709 0.6886 0.063 Uiso 1 1 calc R . . C11 C 1.4498(4) 1.0013(3) 0.6988(4) 0.0523(16) Uani 1 1 d . . . C12 C 1.4077(5) 0.9592(3) 0.6925(6) 0.073(2) Uani 1 1 d . . . H12 H 1.3501 0.9584 0.6962 0.087 Uiso 1 1 calc R . . C13 C 1.4492(7) 0.9175(4) 0.6806(8) 0.090(3) Uani 1 1 d . . . H13 H 1.4205 0.8886 0.6753 0.108 Uiso 1 1 calc R . . C14 C 1.5357(8) 0.9206(5) 0.6770(8) 0.104(4) Uani 1 1 d . . . H14 H 1.5655 0.8932 0.6697 0.124 Uiso 1 1 calc R . . C15 C 1.5772(6) 0.9623(5) 0.6839(7) 0.086(3) Uani 1 1 d . . . H15 H 1.6353 0.9633 0.6823 0.103 Uiso 1 1 calc R . . C16 C 1.5356(5) 1.0023(4) 0.6930(4) 0.065(2) Uani 1 1 d . . . H16 H 1.5645 1.0311 0.6956 0.078 Uiso 1 1 calc R . . C17 C 1.2381(4) 1.0436(2) 0.9517(3) 0.0430(13) Uani 1 1 d DU B . C18 C 1.2382(4) 1.0377(5) 1.0397(3) 0.053(4) Uani 0.50 1 d PDU B 1 H18 H 1.2641 1.0652 1.0715 0.063 Uiso 0.50 1 calc PR B 1 C19 C 1.2901(8) 0.9946(5) 1.0652(8) 0.073(4) Uani 0.50 1 d PDU B 1 C20 C 1.2674(15) 0.9521(6) 1.0232(12) 0.103(6) Uani 0.50 1 d PDU B 1 H20 H 1.2207 0.9516 0.9785 0.124 Uiso 0.50 1 calc PR B 1 C21 C 1.3127(18) 0.9108(7) 1.0465(16) 0.143(9) Uani 0.50 1 d PDU B 1 H21 H 1.2962 0.8824 1.0192 0.172 Uiso 0.50 1 calc PR B 1 C22 C 1.3821(18) 0.9128(9) 1.1106(17) 0.173(11) Uani 0.50 1 d PDU B 1 H22 H 1.4153 0.8857 1.1247 0.208 Uiso 0.50 1 calc PR B 1 C23 C 1.4050(17) 0.9534(10) 1.1552(16) 0.164(10) Uani 0.50 1 d PDU B 1 H23 H 1.4492 0.9530 1.2022 0.197 Uiso 0.50 1 calc PR B 1 C24 C 1.3608(12) 0.9952(8) 1.1288(11) 0.113(6) Uani 0.50 1 d PDU B 1 H24 H 1.3795 1.0237 1.1548 0.136 Uiso 0.50 1 calc PR B 1 O21 O 0.2145(15) 0.9179(6) 0.1974(13) 0.125(7) Uani 0.50 1 d PU C 1 C1A C 1.2358(5) 1.0242(5) 1.0335(5) 0.059(4) Uani 0.50 1 d PDU B 2 H1A1 H 1.2781 1.0404 1.0763 0.071 Uiso 0.50 1 calc PR B 2 C2A C 1.2442(8) 0.9723(4) 1.0433(11) 0.102(7) Uani 0.50 1 d PDU B 2 C2B C 1.2460(17) 0.9430(6) 0.9756(12) 0.107(7) Uani 0.50 1 d PDU B 2 H2B H 1.2389 0.9571 0.9242 0.129 Uiso 0.50 1 calc PR B 2 C2C C 1.258(2) 0.8943(7) 0.9812(14) 0.121(8) Uani 0.50 1 d PDU B 2 H2C H 1.2656 0.8766 0.9365 0.145 Uiso 0.50 1 calc PR B 2 C2D C 1.257(2) 0.8733(7) 1.0552(14) 0.136(9) Uani 0.50 1 d PDU B 2 H2D H 1.2594 0.8404 1.0591 0.163 Uiso 0.50 1 calc PR B 2 C2E C 1.253(2) 0.8994(7) 1.1233(12) 0.146(9) Uani 0.50 1 d PDU B 2 H2E H 1.2508 0.8846 1.1725 0.176 Uiso 0.50 1 calc PR B 2 C2F C 1.253(2) 0.9489(7) 1.1176(12) 0.129(8) Uani 0.50 1 d PDU B 2 H2F H 1.2592 0.9666 1.1655 0.154 Uiso 0.50 1 calc PR B 2 C25 C 0.8970(4) 1.0405(2) 0.9094(4) 0.0406(12) Uani 1 1 d . B . C26 C 0.8056(4) 1.0321(3) 0.9148(4) 0.0509(16) Uani 1 1 d . . . H26 H 0.7840 1.0606 0.9370 0.061 Uiso 1 1 calc R B . C27 C 0.7981(5) 0.9912(3) 0.9702(6) 0.0608(18) Uani 1 1 d U B . C28 C 0.7566(6) 0.9954(4) 1.0299(5) 0.067(2) Uani 1 1 d U . . H28 H 0.7324 1.0244 1.0385 0.080 Uiso 1 1 calc R B . C29 C 0.7483(7) 0.9579(5) 1.0796(6) 0.087(3) Uani 1 1 d U B . H29 H 0.7174 0.9610 1.1207 0.105 Uiso 1 1 calc R . . C30 C 0.7846(8) 0.9178(5) 1.0680(10) 0.115(4) Uani 1 1 d U . . H30 H 0.7771 0.8919 1.1000 0.138 Uiso 1 1 calc R B . C31 C 0.8317(10) 0.9128(5) 1.0124(11) 0.130(5) Uani 1 1 d U B . H31 H 0.8582 0.8842 1.0056 0.155 Uiso 1 1 calc R . . C32 C 0.8399(9) 0.9509(4) 0.9659(9) 0.109(4) Uani 1 1 d U . . H32 H 0.8763 0.9489 0.9294 0.131 Uiso 1 1 calc R B . C33 C 0.7624(4) 1.0307(2) 0.5902(3) 0.0405(12) Uani 1 1 d . . . C34 C 0.7112(4) 1.0185(3) 0.5057(4) 0.0477(15) Uani 1 1 d . B . H34 H 0.6640 1.0414 0.4906 0.057 Uiso 1 1 calc R . . C35 C 0.6740(5) 0.9710(3) 0.5039(5) 0.060(2) Uani 1 1 d DU . . C36 C 0.7196(6) 0.9352(3) 0.5445(6) 0.068(2) Uani 1 1 d DU B . H36 H 0.7736 0.9411 0.5779 0.081 Uiso 1 1 calc R . . C37 C 0.6878(7) 0.8893(3) 0.5375(9) 0.099(4) Uani 1 1 d DU . . H37 H 0.7208 0.8642 0.5635 0.119 Uiso 1 1 calc R B . C38 C 0.6084(8) 0.8822(5) 0.4925(10) 0.128(6) Uani 1 1 d DU B . H38 H 0.5840 0.8521 0.4894 0.154 Uiso 1 1 calc R . . C39 C 0.5623(9) 0.9197(5) 0.4500(11) 0.158(7) Uani 1 1 d DU . . H39 H 0.5090 0.9135 0.4155 0.189 Uiso 1 1 calc R B . C40 C 0.5918(6) 0.9652(5) 0.4568(8) 0.104(4) Uani 1 1 d DU B . H40 H 0.5588 0.9904 0.4314 0.125 Uiso 1 1 calc R . . C41 C 0.6077(4) 0.6557(3) 0.7702(4) 0.0483(15) Uani 1 1 d . Q . C42 C 0.5526(4) 0.6631(3) 0.8302(4) 0.0551(18) Uani 1 1 d . . . H42 H 0.5201 0.6339 0.8327 0.066 Uiso 1 1 calc R Q . C43 C 0.4906(5) 0.7009(4) 0.8012(4) 0.068(2) Uani 1 1 d U Q . C44 C 0.4071(5) 0.6894(5) 0.7633(6) 0.089(3) Uani 1 1 d U . . H44 H 0.3917 0.6576 0.7582 0.107 Uiso 1 1 calc R Q . C45 C 0.3470(8) 0.7219(7) 0.7337(7) 0.119(4) Uani 1 1 d U Q . H45 H 0.2909 0.7135 0.7082 0.143 Uiso 1 1 calc R . . C46 C 0.3736(9) 0.7701(7) 0.7434(8) 0.127(5) Uani 1 1 d U . . H46 H 0.3333 0.7937 0.7239 0.152 Uiso 1 1 calc R Q . C47 C 0.4536(10) 0.7829(6) 0.7791(9) 0.126(5) Uani 1 1 d U Q . H47 H 0.4689 0.8147 0.7849 0.152 Uiso 1 1 calc R . . C48 C 0.5148(7) 0.7473(5) 0.8080(7) 0.090(3) Uani 1 1 d U . . H48 H 0.5715 0.7554 0.8316 0.108 Uiso 1 1 calc R Q . C49 C 0.8613(4) 0.65582(19) 1.0376(3) 0.0379(12) Uani 1 1 d . Q . C50 C 0.9206(4) 0.66730(19) 1.1161(3) 0.0371(12) Uani 1 1 d . . . H50 H 0.9012 0.6509 1.1605 0.044 Uiso 1 1 calc R Q . C51 C 0.9193(4) 0.71931(19) 1.1311(3) 0.0381(12) Uani 1 1 d U Q . C52 C 0.9456(9) 0.7504(3) 1.0796(5) 0.092(4) Uani 1 1 d U . . H52 H 0.9641 0.7393 1.0338 0.110 Uiso 1 1 calc R Q . C53 C 0.9451(11) 0.7974(3) 1.0947(6) 0.107(4) Uani 1 1 d U Q . H53 H 0.9645 0.8185 1.0600 0.128 Uiso 1 1 calc R . . C54 C 0.9165(7) 0.8140(3) 1.1600(5) 0.073(3) Uani 1 1 d U . . H54 H 0.9157 0.8464 1.1695 0.088 Uiso 1 1 calc R Q . C55 C 0.8897(8) 0.7842(3) 1.2104(5) 0.077(3) Uani 1 1 d U Q . H55 H 0.8694 0.7955 1.2551 0.092 Uiso 1 1 calc R . . C56 C 0.8923(6) 0.7363(3) 1.1957(5) 0.063(2) Uani 1 1 d U . . H56 H 0.8749 0.7152 1.2317 0.075 Uiso 1 1 calc R Q . C57 C 1.1540(4) 0.6335(2) 0.9424(4) 0.0443(13) Uani 1 1 d . . . C58 C 1.2452(4) 0.6381(3) 0.9290(4) 0.0546(19) Uani 1 1 d . Q . H58 H 1.2823 0.6170 0.9682 0.065 Uiso 1 1 calc R . . C59 C 1.2790(5) 0.6859(3) 0.9441(6) 0.065(2) Uani 1 1 d U . . C60 C 1.3643(7) 0.6928(4) 0.9780(7) 0.085(3) Uani 1 1 d U Q . H60 H 1.4000 0.6667 0.9932 0.102 Uiso 1 1 calc R . . C61 C 1.3968(8) 0.7354(5) 0.9895(10) 0.109(4) Uani 1 1 d U . . H61 H 1.4540 0.7397 1.0166 0.131 Uiso 1 1 calc R Q . C62 C 1.3476(10) 0.7723(6) 0.9625(13) 0.144(6) Uani 1 1 d U Q . H62 H 1.3707 0.8027 0.9691 0.172 Uiso 1 1 calc R . . C63 C 1.2657(9) 0.7662(5) 0.9260(14) 0.148(6) Uani 1 1 d U . . H63 H 1.2307 0.7923 0.9090 0.177 Uiso 1 1 calc R Q . C64 C 1.2328(7) 0.7221(4) 0.9133(10) 0.102(4) Uani 1 1 d U Q . H64 H 1.1770 0.7177 0.8826 0.123 Uiso 1 1 calc R . . C65 C 1.0879(4) 0.6316(2) 0.6210(3) 0.0376(12) Uani 1 1 d . . . C66 C 1.0882(4) 0.6472(2) 0.5361(3) 0.0417(13) Uani 1 1 d D Q . H66 H 1.1203 0.6234 0.5123 0.050 Uiso 1 1 calc R . . C67 C 1.1340(4) 0.6916(3) 0.5369(4) 0.0614(18) Uani 1 1 d DU . . C68 C 1.1989(7) 0.6945(4) 0.4991(6) 0.100(3) Uani 1 1 d DU Q . H68 H 1.2140 0.6681 0.4720 0.120 Uiso 1 1 calc R . . C69 C 1.2444(8) 0.7362(5) 0.4991(8) 0.147(5) Uani 1 1 d DU . . H69 H 1.2912 0.7384 0.4742 0.176 Uiso 1 1 calc R Q . C70 C 1.2171(8) 0.7742(4) 0.5377(8) 0.148(6) Uani 1 1 d DU Q . H70 H 1.2440 0.8033 0.5361 0.178 Uiso 1 1 calc R . . C71 C 1.1535(7) 0.7709(3) 0.5774(9) 0.133(5) Uani 1 1 d DU . . H71 H 1.1379 0.7969 0.6050 0.159 Uiso 1 1 calc R Q . C72 C 1.1107(6) 0.7282(3) 0.5773(8) 0.099(4) Uani 1 1 d DU Q . H72 H 1.0662 0.7251 0.6051 0.119 Uiso 1 1 calc R . . C73 C 0.7456(4) 0.6357(2) 0.5107(3) 0.0376(12) Uani 1 1 d . . . C74 C 0.6569(4) 0.6467(3) 0.4669(3) 0.0450(13) Uani 1 1 d . Q . H74 H 0.6369 0.6212 0.4277 0.054 Uiso 1 1 calc R . . C75 C 0.6555(4) 0.6921(2) 0.4197(4) 0.0432(13) Uani 1 1 d D . . C76 C 0.6925(7) 0.7317(3) 0.4546(6) 0.084(3) Uani 1 1 d D Q . H76 H 0.7217 0.7312 0.5094 0.100 Uiso 1 1 calc R . . C77 C 0.6877(8) 0.7734(3) 0.4103(7) 0.092(3) Uani 1 1 d D . . H77 H 0.7085 0.8015 0.4362 0.111 Uiso 1 1 calc R Q . C78 C 0.6531(8) 0.7727(3) 0.3307(6) 0.089(3) Uani 1 1 d D Q . H78 H 0.6533 0.8000 0.2996 0.107 Uiso 1 1 calc R . . C79 C 0.6167(9) 0.7318(4) 0.2935(6) 0.102(4) Uani 1 1 d D . . H79 H 0.5893 0.7318 0.2382 0.122 Uiso 1 1 calc R Q . C80 C 0.6213(8) 0.6920(3) 0.3381(5) 0.079(3) Uani 1 1 d D Q . H80 H 0.6005 0.6638 0.3123 0.094 Uiso 1 1 calc R . . O100 O 0.9551(3) 0.95670(16) 0.6449(4) 0.0567(13) Uani 1 1 d . . . O101 O 1.0864(3) 0.95578(13) 0.6354(2) 0.0361(8) Uani 1 1 d . . . C100 C 1.0179(4) 0.93498(19) 0.6330(3) 0.0388(12) Uani 1 1 d U B . C101 C 1.0123(4) 0.8834(2) 0.6149(4) 0.0441(12) Uani 1 1 d DU . . H10P H 1.0387 0.8664 0.6645 0.053 Uiso 0.554(19) 1 calc PR B 1 H10Q H 1.0456 0.8767 0.5741 0.053 Uiso 0.554(19) 1 calc PR B 1 H10R H 1.0209 0.8781 0.5599 0.053 Uiso 0.446(19) 1 d PR B 2 H10S H 1.0588 0.8677 0.6529 0.053 Uiso 0.446(19) 1 d PR B 2 C102 C 0.9223(7) 0.8648(4) 0.5844(13) 0.067(4) Uani 0.554(19) 1 d PDU B 1 H10A H 0.9038 0.8674 0.5252 0.080 Uiso 0.554(19) 1 calc PR B 1 H10B H 0.8811 0.8806 0.6103 0.080 Uiso 0.554(19) 1 calc PR B 1 C103 C 0.9368(7) 0.8119(4) 0.6128(7) 0.049(3) Uani 0.554(19) 1 d PDU B 1 H10C H 0.9641 0.7953 0.5744 0.059 Uiso 0.554(19) 1 calc PR B 1 H10D H 0.9763 0.8113 0.6660 0.059 Uiso 0.554(19) 1 calc PR B 1 C10A C 0.9299(10) 0.8586(6) 0.6207(11) 0.053(3) Uani 0.446(19) 1 d PDU B 2 H10E H 0.8826 0.8808 0.6057 0.063 Uiso 0.446(19) 1 calc PR B 2 H10F H 0.9336 0.8495 0.6774 0.063 Uiso 0.446(19) 1 calc PR B 2 C10B C 0.9089(14) 0.8142(5) 0.5663(11) 0.062(3) Uani 0.446(19) 1 d PDU B 2 H10G H 0.8738 0.8217 0.5125 0.074 Uiso 0.446(19) 1 calc PR B 2 H10H H 0.9606 0.7977 0.5602 0.074 Uiso 0.446(19) 1 calc PR B 2 C104 C 0.8584(7) 0.7863(3) 0.6188(6) 0.078(2) Uani 1 1 d DU . . H10T H 0.8138 0.7935 0.5707 0.093 Uiso 0.554(19) 1 calc PR B 1 H10U H 0.8390 0.7979 0.6663 0.093 Uiso 0.554(19) 1 calc PR B 1 H10V H 0.8770 0.7995 0.6735 0.093 Uiso 0.446(19) 1 d PR B 2 H10W H 0.7976 0.7934 0.6005 0.093 Uiso 0.446(19) 1 d PR B 2 C105 C 0.8673(7) 0.7354(3) 0.6257(4) 0.066(2) Uani 1 1 d U B . O102 O 0.8399(4) 0.71569(18) 0.6809(3) 0.0597(14) Uani 1 1 d . . . O103 O 0.8956(3) 0.71537(15) 0.5685(3) 0.0456(10) Uani 1 1 d . . . O110 O 1.0750(5) 0.96230(16) 0.8060(3) 0.0676(18) Uani 1 1 d . . . O111 O 1.0442(4) 0.95882(14) 0.9257(3) 0.0535(13) Uani 1 1 d . . . C110 C 1.0517(5) 0.9411(2) 0.8607(4) 0.0495(16) Uani 1 1 d U B . C111 C 1.0280(7) 0.8899(2) 0.8452(4) 0.070(2) Uani 1 1 d DU . . H11P H 0.9850 0.8883 0.7942 0.084 Uiso 0.693(17) 1 calc PR B 1 H11Q H 1.0788 0.8736 0.8362 0.084 Uiso 0.693(17) 1 calc PR B 1 H11R H 0.9673 0.8879 0.8192 0.084 Uiso 0.307(17) 1 d PR B 2 H11S H 1.0603 0.8766 0.8076 0.084 Uiso 0.307(17) 1 d PR B 2 C112 C 0.9947(11) 0.8625(4) 0.9074(8) 0.064(4) Uani 0.693(17) 1 d PDU B 1 H11C H 0.9492 0.8804 0.9237 0.077 Uiso 0.693(17) 1 calc PR B 1 H11D H 1.0407 0.8581 0.9556 0.077 Uiso 0.693(17) 1 calc PR B 1 C113 C 0.9599(8) 0.8144(3) 0.8757(8) 0.067(3) Uani 0.693(17) 1 d PDU B 1 H11E H 0.9333 0.7999 0.9166 0.081 Uiso 0.693(17) 1 calc PR B 1 H11F H 0.9151 0.8191 0.8266 0.081 Uiso 0.693(17) 1 calc PR B 1 C11A C 1.043(2) 0.8611(6) 0.9230(9) 0.052(6) Uani 0.307(17) 1 d PDU B 2 H11G H 1.0955 0.8739 0.9573 0.063 Uiso 0.307(17) 1 calc PR B 2 H11H H 0.9969 0.8698 0.9495 0.063 Uiso 0.307(17) 1 calc PR B 2 C11B C 1.0515(19) 0.8083(5) 0.9324(10) 0.078(6) Uani 0.307(17) 1 d PDU B 2 H11I H 1.1112 0.8008 0.9563 0.093 Uiso 0.307(17) 1 calc PR B 2 H11J H 1.0174 0.7981 0.9708 0.093 Uiso 0.307(17) 1 calc PR B 2 C114 C 1.0244(6) 0.7810(3) 0.8561(7) 0.079(3) Uani 1 1 d DU . . H11T H 1.0719 0.7779 0.9035 0.095 Uiso 0.693(17) 1 calc PR B 1 H11U H 1.0471 0.7936 0.8112 0.095 Uiso 0.693(17) 1 calc PR B 1 H11V H 1.0765 0.7811 0.8349 0.095 Uiso 0.307(17) 1 d PR B 2 H11W H 0.9846 0.8015 0.8195 0.095 Uiso 0.307(17) 1 d PR B 2 C115 C 0.9866(5) 0.7334(3) 0.8330(5) 0.0576(17) Uani 1 1 d U B . O112 O 1.0132(4) 0.7109(2) 0.7836(4) 0.0633(14) Uani 1 1 d . . . O113 O 0.9217(5) 0.7210(2) 0.8618(3) 0.0680(17) Uani 1 1 d . . . O300 O 1.0419(3) 1.11563(14) 0.6962(2) 0.0364(8) Uani 1 1 d . . . O301 O 0.8838(3) 0.56077(15) 0.7874(3) 0.0420(9) Uani 1 1 d . . . O400 O 0.7144(3) 0.64382(18) 1.1704(3) 0.0460(10) Uani 1 1 d . . . O401 O 0.7658(5) 0.7388(2) 0.8922(4) 0.0791(18) Uani 1 1 d . . . O402 O 1.1329(3) 0.52847(19) 0.7565(3) 0.0482(10) Uani 1 1 d . . . O500 O 0.8197(3) 0.66394(14) 0.3216(2) 0.0396(9) Uani 1 1 d . . . O501 O 1.0245(3) 0.51258(17) 0.8644(3) 0.0463(10) Uani 1 1 d . . . O502 O 0.9078(4) 0.7375(2) 0.4141(3) 0.0679(15) Uani 1 1 d . . . O503 O 0.9413(6) 0.4366(2) 0.9159(4) 0.085(2) Uani 1 1 d . . . O504 O 0.5871(5) 0.5152(4) 0.5048(4) 0.121(4) Uani 1 1 d U . . O506 O 0.5487(4) 0.6015(3) 1.0069(4) 0.086(2) Uani 1 1 d . . . O507 O 1.0801(4) 0.6742(2) 0.2880(4) 0.0747(17) Uani 1 1 d . . . O508 O 1.0562(7) 0.7541(3) 0.3654(6) 0.108(3) Uani 1 1 d . . . O510 O 0.7410(9) 0.8592(5) 0.7606(12) 0.187(6) Uani 1 1 d U . . O512 O 0.7073(6) 0.7637(3) 0.7224(5) 0.107(3) Uani 1 1 d . . . O513 O 0.8341(5) 0.9425(3) 0.7456(5) 0.093(2) Uani 1 1 d . . . O516 O 0.5570(13) 0.7455(6) 0.6051(9) 0.207(7) Uani 1 1 d . . . O514 O 0.2985(11) 0.9361(7) 0.4658(12) 0.259(11) Uani 1 1 d U . . O530 O 0.2265(6) 0.9009(4) 0.6409(12) 0.192(7) Uani 1 1 d U . . O531 O 0.2435(13) 0.9049(10) 0.7944(14) 0.271(11) Uani 1 1 d U . . O543 O 0.2321(9) 0.6861(5) 0.1401(6) 0.076(4) Uani 0.50 1 d PU D 1 O54E O 0.194(2) 0.7511(16) 0.1260(17) 0.221(17) Uani 0.50 1 d PU E 2 O54C O 0.2271(5) 0.6282(3) 0.2701(5) 0.087(2) Uani 1 1 d . . . O54D O 0.6212(9) 1.0744(6) 0.8873(8) 0.165(5) Uani 1 1 d . . . O540 O 0.5427(5) 0.6585(5) 0.1360(7) 0.082(5) Uani 0.50 1 d PU F 1 O54A O 0.4071(8) 0.6795(11) 0.1948(10) 0.164(10) Uani 0.50 1 d PU G 2 O550 O 0.5259(10) 1.0071(5) 0.9194(7) 0.089(5) Uani 0.50 1 d P H 1 O55A O 0.5480(12) 0.9585(7) 0.9077(9) 0.106(6) Uani 0.50 1 d P I 2 O555 O 0.2404(12) 0.4642(5) 0.7014(8) 0.075(5) Uani 0.50 1 d P J 1 O55Z O 0.257(2) 0.4391(17) 0.6979(17) 0.193(15) Uani 0.50 1 d PU J 1 O55F O 0.1766(12) 0.4131(9) 0.6792(13) 0.138(9) Uani 0.50 1 d PU K 2 O565 O 0.6601(12) 0.7652(9) 0.9891(12) 0.141(9) Uani 0.50 1 d PU L 1 O56F O 0.6754(14) 0.7703(10) 1.0621(14) 0.147(9) Uani 0.50 1 d PU M 2 O54F O 0.3056(5) 0.5969(4) 0.6519(6) 0.129(4) Uani 1 1 d U . . O509 O 0.4238(7) 0.6480(9) 0.5878(7) 0.233(8) Uani 1 1 d U . . O517 O 0.4567(8) 0.5567(8) 0.7065(8) 0.210(8) Uani 1 1 d U . . O520 O 0.6063(6) 0.5568(4) 0.6482(6) 0.045(3) Uani 0.50 1 d PU N 1 O521 O 0.7545(7) 0.5063(4) 0.7214(6) 0.052(2) Uani 0.50 1 d PU O 1 O52A O 0.7297(12) 0.5281(10) 0.7595(12) 0.060(6) Uani 0.25 1 d PU P 2 O52B O 0.659(2) 0.5537(7) 0.6422(11) 0.077(9) Uani 0.25 1 d PU Q 3 O580 O 0.3447(8) 0.5349(5) 0.8170(9) 0.083(4) Uani 0.50 1 d PU R 1 O57A O 0.395(2) 0.6339(15) 0.337(2) 0.210(15) Uani 0.50 1 d PU S 1 O58A O 0.4040(8) 0.5521(8) 0.8997(15) 0.147(9) Uani 0.50 1 d PU T 2 N575 N 0.4188(9) 0.6142(6) 0.3995(8) 0.101(5) Uani 0.50 1 d PDU U 2 O575 O 0.4450(16) 0.6182(8) 0.3353(12) 0.141(9) Uani 0.50 1 d PDU U 2 O576 O 0.3535(9) 0.6368(6) 0.4062(9) 0.104(5) Uani 0.50 1 d PDU U 2 O577 O 0.4608(7) 0.5907(5) 0.4578(8) 0.092(4) Uani 0.50 1 d PDU U 2 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 La1 0.04426(15) 0.02399(12) 0.02271(12) -0.00161(10) 0.01150(11) -0.00407(11) La2 0.03868(15) 0.02990(14) 0.02370(12) 0.00355(10) 0.00891(10) 0.00354(12) Cu1 0.0433(3) 0.0364(3) 0.0237(3) -0.0011(3) 0.0053(2) -0.0030(3) Cu2 0.0451(4) 0.0352(4) 0.0276(3) -0.0008(2) 0.0139(3) 0.0002(3) Cu3 0.0429(4) 0.0505(4) 0.0300(3) -0.0013(3) 0.0072(3) 0.0009(3) Cu4 0.0561(4) 0.0316(3) 0.0228(3) -0.0032(2) 0.0127(3) -0.0046(3) Cu5 0.0461(4) 0.0616(5) 0.0298(3) -0.0120(3) 0.0129(3) -0.0067(3) Cu6 0.0394(3) 0.0697(5) 0.0250(3) -0.0034(3) 0.0065(3) 0.0060(3) Cu7 0.0420(3) 0.0492(4) 0.0239(3) -0.0016(3) 0.0112(3) 0.0020(3) Cu8 0.0419(3) 0.0353(3) 0.0231(3) 0.0034(2) 0.0032(2) -0.0020(3) Cu9 0.0382(4) 0.0644(5) 0.0321(3) 0.0105(3) 0.0093(3) 0.0086(3) Cu10 0.0426(3) 0.0346(3) 0.0232(3) 0.0007(2) 0.0097(2) 0.0078(3) N1 0.074(4) 0.052(3) 0.030(2) -0.010(2) 0.024(2) -0.013(3) N2 0.035(2) 0.029(2) 0.0246(18) -0.0033(16) 0.0114(16) 0.0005(17) N3 0.037(3) 0.090(5) 0.048(3) -0.010(3) 0.011(2) 0.007(3) N4 0.040(2) 0.046(3) 0.032(2) 0.010(2) 0.0141(19) 0.004(2) N5 0.070(3) 0.036(2) 0.024(2) 0.0002(19) 0.009(2) 0.003(2) N6 0.050(3) 0.035(2) 0.030(2) -0.0029(18) 0.0112(19) 0.005(2) N7 0.060(4) 0.103(6) 0.039(3) -0.018(4) 0.009(3) -0.020(4) N8 0.053(3) 0.038(2) 0.031(2) -0.0098(19) 0.013(2) -0.008(2) N9 0.048(3) 0.073(4) 0.036(3) -0.007(3) 0.003(2) 0.004(3) N10 0.046(3) 0.040(3) 0.029(2) -0.0050(18) 0.0134(19) -0.002(2) N11 0.047(3) 0.104(5) 0.032(3) 0.003(3) 0.013(2) 0.008(3) N12 0.040(2) 0.062(3) 0.024(2) -0.011(2) 0.0090(17) 0.010(2) N13 0.046(2) 0.040(2) 0.0215(19) 0.0020(19) 0.0012(17) 0.004(2) N14 0.045(2) 0.027(2) 0.0205(18) 0.0029(16) 0.0055(16) -0.0036(18) N15 0.034(3) 0.106(6) 0.052(3) 0.007(4) 0.010(2) 0.010(3) N16 0.054(3) 0.046(3) 0.026(2) 0.011(2) 0.002(2) 0.000(2) N17 0.049(3) 0.035(2) 0.030(2) 0.0010(19) 0.0142(18) 0.003(2) N18 0.050(3) 0.034(2) 0.025(2) 0.0044(17) 0.0090(19) 0.006(2) N19 0.043(3) 0.090(4) 0.031(2) 0.011(3) 0.009(2) 0.004(3) N20 0.035(2) 0.057(3) 0.025(2) -0.004(2) 0.0048(17) 0.005(2) O1 0.052(2) 0.0286(19) 0.0302(18) -0.0019(14) 0.0105(16) -0.0050(15) O2 0.044(2) 0.0304(17) 0.0224(16) -0.0022(13) 0.0122(14) -0.0045(15) O3 0.044(2) 0.051(3) 0.042(2) 0.0051(19) 0.0157(18) 0.0017(19) O4 0.039(2) 0.037(2) 0.0284(17) 0.0006(15) 0.0117(15) -0.0051(15) O5 0.047(2) 0.068(3) 0.034(2) -0.001(2) 0.0038(18) 0.010(2) O6 0.049(2) 0.045(2) 0.0232(17) 0.0054(16) 0.0078(16) -0.0028(18) O7 0.057(2) 0.044(2) 0.0221(17) -0.0063(15) 0.0098(16) -0.0079(19) O8 0.050(2) 0.036(2) 0.0255(17) -0.0046(15) 0.0125(16) -0.0048(17) O9 0.044(2) 0.051(2) 0.045(2) -0.009(2) 0.0156(18) -0.002(2) O10 0.0376(19) 0.039(2) 0.0250(17) -0.0065(15) 0.0071(14) -0.0019(16) O11 0.037(2) 0.094(4) 0.036(2) 0.003(2) 0.0072(17) 0.004(2) O12 0.0358(19) 0.064(3) 0.0229(16) -0.0026(17) 0.0075(14) 0.0096(19) O13 0.047(2) 0.042(2) 0.0310(19) -0.0052(16) 0.0130(16) 0.0012(17) O14 0.0367(19) 0.043(2) 0.0198(15) -0.0030(14) 0.0029(14) -0.0025(16) O15 0.047(2) 0.058(3) 0.0291(19) 0.0079(19) 0.0001(16) -0.003(2) O16 0.0318(18) 0.044(2) 0.0282(18) 0.0018(15) 0.0075(14) -0.0018(16) O17 0.041(2) 0.061(3) 0.041(2) 0.013(2) 0.0109(18) 0.007(2) O18 0.036(2) 0.066(3) 0.0269(18) 0.0122(18) 0.0115(15) 0.0152(19) O19 0.045(2) 0.042(2) 0.0215(16) -0.0013(15) 0.0091(14) 0.0097(17) O20 0.044(2) 0.049(2) 0.0268(18) 0.0031(16) 0.0084(16) 0.0151(18) C1 0.050(3) 0.028(2) 0.028(2) -0.0001(19) 0.014(2) -0.003(2) C2 0.064(4) 0.034(3) 0.028(3) 0.001(2) 0.012(3) -0.002(3) C3 0.055(4) 0.042(3) 0.033(3) -0.003(2) 0.006(3) 0.002(3) C4 0.166(11) 0.049(4) 0.040(4) -0.010(3) 0.033(5) 0.002(5) C5 0.208(14) 0.057(5) 0.051(4) -0.027(4) 0.051(7) -0.037(7) C6 0.175(12) 0.036(3) 0.062(5) -0.018(3) 0.029(6) 0.007(5) C7 0.164(11) 0.041(4) 0.058(4) -0.001(3) 0.033(6) 0.003(5) C8 0.150(9) 0.031(3) 0.038(3) -0.004(3) 0.030(5) 0.003(4) C9 0.042(3) 0.045(3) 0.042(3) 0.006(2) 0.016(2) 0.006(2) C10 0.049(4) 0.063(4) 0.045(3) 0.003(3) 0.009(3) 0.001(3) C11 0.043(3) 0.077(5) 0.039(3) -0.002(3) 0.012(3) 0.009(3) C12 0.050(4) 0.077(6) 0.087(6) 0.021(5) 0.006(4) 0.015(4) C13 0.075(6) 0.084(7) 0.106(9) -0.014(6) 0.008(6) 0.023(5) C14 0.088(8) 0.118(10) 0.105(9) 0.002(8) 0.021(7) 0.055(8) C15 0.047(5) 0.124(10) 0.091(7) -0.011(7) 0.022(5) 0.018(5) C16 0.039(3) 0.118(7) 0.040(3) -0.004(4) 0.012(3) 0.006(4) C17 0.051(3) 0.049(3) 0.029(3) -0.003(2) 0.009(2) 0.011(3) C18 0.083(9) 0.054(9) 0.028(6) -0.003(6) 0.027(8) 0.025(7) C19 0.079(10) 0.103(10) 0.047(8) 0.046(7) 0.036(7) 0.042(9) C20 0.163(17) 0.087(11) 0.073(11) 0.043(8) 0.055(10) 0.075(11) C21 0.20(2) 0.096(11) 0.154(19) 0.090(11) 0.089(15) 0.092(14) C22 0.18(2) 0.171(16) 0.19(2) 0.125(16) 0.082(15) 0.119(19) C23 0.138(18) 0.21(2) 0.146(19) 0.132(16) 0.032(14) 0.083(17) C24 0.088(12) 0.173(15) 0.079(11) 0.077(11) 0.018(8) 0.061(12) O21 0.173(18) 0.093(12) 0.143(16) -0.023(11) 0.110(15) 0.001(12) C1A 0.082(8) 0.073(10) 0.016(5) -0.016(5) -0.006(6) 0.038(8) C2A 0.152(18) 0.086(10) 0.077(11) 0.028(8) 0.041(13) 0.062(13) C2B 0.17(2) 0.078(10) 0.075(10) 0.021(9) 0.030(15) 0.024(14) C2C 0.20(2) 0.087(11) 0.091(12) 0.009(10) 0.053(16) 0.033(16) C2D 0.23(3) 0.086(12) 0.112(14) 0.031(9) 0.077(18) 0.038(17) C2E 0.26(3) 0.105(12) 0.068(10) 0.042(10) 0.015(16) 0.047(18) C2F 0.21(2) 0.098(12) 0.080(10) 0.020(10) 0.033(16) 0.036(17) C25 0.050(3) 0.036(3) 0.039(3) -0.011(2) 0.016(2) -0.011(2) C26 0.061(4) 0.069(4) 0.031(3) -0.018(3) 0.028(3) -0.014(3) C27 0.052(4) 0.060(4) 0.076(5) -0.004(4) 0.026(4) -0.010(3) C28 0.075(5) 0.086(5) 0.046(4) -0.005(4) 0.026(4) -0.021(4) C29 0.090(7) 0.123(7) 0.047(4) 0.016(5) 0.013(4) -0.033(5) C30 0.077(7) 0.120(8) 0.158(11) 0.059(8) 0.046(7) -0.007(6) C31 0.131(10) 0.092(8) 0.189(14) 0.059(8) 0.086(10) 0.013(7) C32 0.134(9) 0.063(5) 0.166(11) 0.014(6) 0.108(9) 0.005(6) C33 0.045(3) 0.046(3) 0.031(2) -0.007(2) 0.009(2) -0.006(3) C34 0.045(3) 0.067(4) 0.030(3) -0.011(3) 0.003(2) 0.003(3) C35 0.052(4) 0.079(5) 0.053(4) -0.031(4) 0.020(3) -0.010(4) C36 0.064(5) 0.062(5) 0.078(6) -0.016(4) 0.016(4) -0.019(4) C37 0.081(7) 0.062(6) 0.158(11) -0.026(6) 0.035(7) -0.019(5) C38 0.088(8) 0.100(9) 0.200(15) -0.072(10) 0.040(9) -0.043(7) C39 0.093(9) 0.157(14) 0.214(17) -0.104(13) 0.013(10) -0.043(10) C40 0.053(5) 0.136(10) 0.125(9) -0.062(8) 0.023(6) -0.012(6) C41 0.039(3) 0.070(4) 0.036(3) -0.005(3) 0.007(2) -0.002(3) C42 0.047(4) 0.085(5) 0.034(3) 0.000(3) 0.009(3) 0.009(3) C43 0.054(4) 0.121(6) 0.030(3) -0.012(4) 0.013(3) 0.018(4) C44 0.040(4) 0.168(9) 0.061(5) -0.003(6) 0.015(3) 0.013(4) C45 0.074(6) 0.212(11) 0.065(6) -0.011(8) 0.000(5) 0.057(7) C46 0.094(7) 0.199(10) 0.080(7) -0.009(9) 0.000(6) 0.084(8) C47 0.134(9) 0.137(9) 0.098(9) -0.017(8) 0.001(8) 0.062(7) C48 0.068(5) 0.123(7) 0.074(6) -0.007(6) 0.004(5) 0.024(5) C49 0.064(4) 0.027(2) 0.024(2) 0.0012(19) 0.012(2) -0.004(2) C50 0.058(3) 0.032(2) 0.020(2) 0.0015(19) 0.005(2) 0.005(2) C51 0.062(4) 0.028(2) 0.021(2) 0.0028(18) 0.003(2) -0.004(2) C52 0.201(12) 0.041(4) 0.048(4) 0.005(3) 0.061(6) 0.004(5) C53 0.231(14) 0.037(4) 0.061(5) 0.004(4) 0.051(7) -0.021(6) C54 0.136(8) 0.033(3) 0.046(4) 0.000(3) 0.010(4) 0.012(4) C55 0.136(8) 0.046(4) 0.055(4) -0.004(3) 0.034(5) 0.017(5) C56 0.104(6) 0.043(3) 0.054(4) -0.005(3) 0.045(4) 0.001(4) C57 0.039(3) 0.056(4) 0.037(3) 0.011(3) 0.008(2) 0.006(3) C58 0.034(3) 0.092(6) 0.036(3) 0.024(3) 0.003(2) 0.002(3) C59 0.048(4) 0.071(5) 0.080(5) 0.011(4) 0.023(4) -0.001(3) C60 0.063(5) 0.100(6) 0.086(7) 0.001(6) 0.003(5) -0.021(5) C61 0.072(6) 0.112(8) 0.142(11) -0.015(8) 0.023(7) -0.025(5) C62 0.101(8) 0.094(7) 0.247(18) 0.008(10) 0.061(9) -0.038(6) C63 0.080(6) 0.085(6) 0.285(19) 0.047(10) 0.055(9) -0.001(6) C64 0.059(5) 0.083(6) 0.170(12) 0.042(7) 0.037(6) -0.002(4) C65 0.045(3) 0.035(3) 0.033(3) 0.003(2) 0.010(2) 0.009(2) C66 0.053(3) 0.053(3) 0.023(2) 0.001(2) 0.017(2) 0.010(3) C67 0.059(4) 0.065(4) 0.053(4) 0.020(3) -0.003(3) -0.020(3) C68 0.101(8) 0.127(8) 0.078(7) 0.005(6) 0.030(5) -0.050(7) C69 0.135(11) 0.172(11) 0.132(12) 0.032(10) 0.025(8) -0.094(10) C70 0.136(10) 0.083(6) 0.197(15) 0.058(7) -0.025(9) -0.062(8) C71 0.068(6) 0.048(4) 0.247(15) 0.027(6) -0.041(7) -0.011(4) C72 0.054(5) 0.039(4) 0.197(12) 0.000(5) 0.009(6) -0.002(3) C73 0.055(3) 0.040(3) 0.018(2) -0.0030(19) 0.008(2) 0.008(2) C74 0.051(3) 0.061(4) 0.023(2) -0.005(3) 0.006(2) 0.004(3) C75 0.043(3) 0.051(3) 0.036(3) 0.003(2) 0.008(2) 0.017(3) C76 0.097(7) 0.064(5) 0.069(6) 0.006(4) -0.026(5) -0.001(5) C77 0.104(8) 0.064(6) 0.095(8) 0.009(5) -0.008(6) -0.014(5) C78 0.115(9) 0.062(5) 0.082(7) 0.015(5) 0.004(6) 0.003(5) C79 0.132(10) 0.113(9) 0.053(5) 0.028(6) 0.003(6) 0.024(8) C80 0.120(8) 0.057(5) 0.051(4) 0.003(4) 0.001(5) 0.016(5) O100 0.049(3) 0.033(2) 0.086(4) -0.019(2) 0.011(2) 0.0019(19) O101 0.049(2) 0.0295(18) 0.0313(19) -0.0011(15) 0.0126(16) -0.0057(16) C100 0.060(3) 0.029(2) 0.029(2) -0.0051(19) 0.013(2) 0.005(2) C101 0.068(3) 0.026(2) 0.041(3) -0.006(2) 0.018(3) -0.001(2) C102 0.061(7) 0.039(5) 0.102(13) -0.036(6) 0.019(8) -0.001(5) C103 0.054(6) 0.063(6) 0.029(6) -0.022(5) 0.004(5) 0.008(4) C10A 0.075(6) 0.046(5) 0.041(6) -0.017(5) 0.019(5) -0.007(4) C10B 0.092(7) 0.032(4) 0.063(6) -0.023(4) 0.020(5) -0.009(4) C104 0.133(6) 0.041(3) 0.067(4) -0.001(3) 0.038(4) 0.003(3) C105 0.122(6) 0.039(3) 0.039(3) -0.003(3) 0.022(4) 0.013(4) O102 0.097(4) 0.047(3) 0.038(2) 0.007(2) 0.021(3) 0.017(3) O103 0.060(3) 0.033(2) 0.042(2) -0.0109(17) 0.006(2) 0.0104(18) O110 0.149(6) 0.026(2) 0.036(2) 0.0009(17) 0.040(3) -0.005(3) O111 0.108(4) 0.0239(19) 0.034(2) -0.0022(16) 0.028(2) -0.009(2) C110 0.093(5) 0.030(3) 0.028(3) 0.002(2) 0.020(3) 0.005(3) C111 0.139(8) 0.033(3) 0.037(3) -0.002(3) 0.015(4) -0.013(4) C112 0.092(10) 0.050(5) 0.062(7) -0.016(5) 0.038(7) -0.026(6) C113 0.085(8) 0.051(5) 0.078(8) -0.005(5) 0.044(6) -0.011(5) C11A 0.100(17) 0.022(6) 0.043(9) -0.001(5) 0.033(11) -0.030(10) C11B 0.134(17) 0.019(7) 0.107(12) -0.012(6) 0.086(12) -0.009(9) C114 0.087(6) 0.044(4) 0.105(7) -0.013(4) 0.021(5) -0.004(4) C115 0.062(4) 0.053(4) 0.054(4) -0.004(3) 0.006(3) -0.009(3) O112 0.070(3) 0.059(3) 0.067(3) 0.007(3) 0.025(3) -0.005(3) O113 0.118(5) 0.059(3) 0.032(2) -0.004(2) 0.027(3) -0.021(3) O300 0.050(2) 0.0265(18) 0.0307(18) 0.0015(15) 0.0049(16) -0.0049(16) O301 0.055(2) 0.0283(19) 0.046(2) -0.0050(17) 0.0179(19) 0.0010(17) O400 0.048(2) 0.057(3) 0.0339(19) 0.0020(19) 0.0110(17) 0.003(2) O401 0.104(5) 0.064(4) 0.068(4) 0.005(3) 0.016(4) 0.005(3) O402 0.048(2) 0.061(3) 0.036(2) 0.009(2) 0.0117(18) 0.017(2) O500 0.051(2) 0.037(2) 0.0313(19) 0.0034(15) 0.0110(17) 0.0053(17) O501 0.056(3) 0.051(2) 0.035(2) 0.0071(18) 0.0163(19) 0.010(2) O502 0.099(4) 0.048(3) 0.052(3) -0.005(2) 0.006(3) -0.010(3) O503 0.150(7) 0.070(4) 0.046(3) -0.011(3) 0.043(4) -0.007(4) O504 0.079(4) 0.232(12) 0.055(4) -0.016(5) 0.021(3) -0.067(6) O506 0.071(4) 0.125(6) 0.066(4) 0.032(4) 0.024(3) 0.022(4) O507 0.072(4) 0.071(4) 0.083(4) -0.005(3) 0.023(3) -0.019(3) O508 0.142(8) 0.076(5) 0.096(6) 0.018(4) 0.007(5) -0.012(5) O510 0.137(10) 0.137(10) 0.299(19) 0.034(11) 0.071(11) 0.001(8) O512 0.141(8) 0.096(6) 0.100(6) 0.016(5) 0.058(6) 0.034(5) O513 0.103(5) 0.079(5) 0.108(6) -0.024(4) 0.050(5) -0.001(4) O516 0.31(2) 0.179(15) 0.144(12) -0.009(10) 0.066(13) -0.043(14) O514 0.177(13) 0.252(18) 0.31(2) -0.175(17) -0.035(13) 0.096(13) O530 0.067(5) 0.120(8) 0.39(2) -0.044(11) 0.058(9) 0.019(5) O531 0.199(15) 0.38(3) 0.26(2) 0.117(19) 0.121(15) 0.035(17) O543 0.108(9) 0.098(9) 0.025(4) -0.011(5) 0.022(5) -0.063(8) O54E 0.19(3) 0.38(5) 0.13(2) -0.06(3) 0.09(2) -0.08(3) O54C 0.087(5) 0.083(5) 0.093(5) 0.022(4) 0.020(4) -0.015(4) O54D 0.158(10) 0.220(15) 0.122(9) -0.043(9) 0.044(8) 0.006(10) O540 0.023(4) 0.142(12) 0.073(7) -0.060(8) -0.006(4) 0.030(5) O54A 0.030(6) 0.39(3) 0.070(9) -0.033(14) 0.013(6) 0.030(11) O550 0.133(12) 0.078(8) 0.041(6) -0.015(5) -0.018(7) 0.056(8) O55A 0.123(13) 0.122(14) 0.067(9) 0.004(9) 0.006(9) 0.034(11) O555 0.110(11) 0.074(8) 0.043(6) 0.028(5) 0.023(6) 0.075(8) O55Z 0.16(3) 0.32(5) 0.100(17) 0.03(3) 0.016(17) 0.04(3) O55F 0.093(12) 0.21(2) 0.119(14) 0.090(14) 0.034(10) -0.018(13) O565 0.106(12) 0.194(19) 0.101(12) -0.081(13) -0.025(10) 0.069(13) O56F 0.114(14) 0.19(2) 0.113(15) 0.000(14) -0.041(12) 0.023(14) O54F 0.055(4) 0.195(10) 0.125(7) -0.092(7) -0.007(4) 0.013(5) O509 0.104(7) 0.51(3) 0.103(7) 0.002(13) 0.054(6) -0.027(13) O517 0.103(7) 0.40(3) 0.139(10) -0.007(14) 0.053(7) -0.016(12) O520 0.032(4) 0.075(7) 0.031(4) -0.013(4) 0.013(4) -0.013(4) O521 0.066(6) 0.050(5) 0.037(5) -0.001(4) 0.007(4) -0.027(5) O52A 0.042(9) 0.090(15) 0.041(9) 0.028(11) -0.007(8) -0.048(10) O52B 0.15(3) 0.036(10) 0.020(9) 0.002(7) -0.024(13) -0.014(14) O580 0.075(8) 0.079(9) 0.086(9) 0.004(7) 0.001(7) 0.022(7) O57A 0.21(3) 0.25(3) 0.16(2) 0.09(2) 0.02(2) 0.04(2) O58A 0.029(5) 0.198(19) 0.216(19) 0.119(16) 0.028(8) 0.038(8) N575 0.084(11) 0.133(16) 0.080(10) 0.000(10) 0.003(8) -0.020(9) O575 0.19(2) 0.104(14) 0.156(16) 0.049(13) 0.096(17) 0.048(15) O576 0.106(11) 0.126(14) 0.083(10) -0.005(9) 0.024(8) -0.004(9) O577 0.054(7) 0.129(12) 0.080(8) -0.003(8) -0.014(6) -0.032(7) _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 La1 O110 2.490(5) . ? La1 O300 2.533(4) . ? La1 O10 2.536(4) . ? La1 O4 2.556(4) . ? La1 O8 2.552(4) . ? La1 O6 2.561(4) . ? La1 O2 2.586(4) . ? La1 O101 2.601(4) . ? La1 O100 2.624(5) . ? La1 C100 2.977(6) . ? La2 O12 2.524(4) . ? La2 O18 2.540(4) . ? La2 O301 2.546(4) . ? La2 O102 2.548(5) . ? La2 O113 2.555(5) . ? La2 O16 2.578(4) . ? La2 O14 2.604(4) . ? La2 O20 2.605(4) . ? La2 O112 2.606(6) . ? La2 C115 2.925(8) . ? Cu1 N10 1.904(5) . ? Cu1 O2 1.916(4) . ? Cu1 O1 1.955(4) . ? Cu1 N9 2.000(6) . ? Cu2 N2 1.903(4) . ? Cu2 O4 1.926(4) . ? Cu2 O3 1.969(5) . ? Cu2 N1 2.002(5) . ? Cu3 N4 1.920(5) . ? Cu3 O6 1.927(4) . ? Cu3 O5 1.958(5) . ? Cu3 N3 2.025(6) . ? Cu4 N6 1.911(5) . ? Cu4 O8 1.960(4) . ? Cu4 O7 1.983(5) . ? Cu4 N5 2.035(5) . ? Cu4 O111 2.276(4) . ? Cu5 N8 1.925(5) . ? Cu5 O10 1.939(4) . ? Cu5 O9 1.958(5) . ? Cu5 N7 2.000(7) . ? Cu6 N20 1.898(5) . ? Cu6 O12 1.928(4) . ? Cu6 O11 1.963(5) . ? Cu6 N19 2.008(5) . ? Cu6 O52B 2.40(2) . ? Cu7 N12 1.897(4) . ? Cu7 O13 1.952(4) . ? Cu7 O14 1.956(4) . ? Cu7 N11 2.005(6) . ? Cu8 N14 1.903(5) . ? Cu8 O16 1.922(4) . ? Cu8 O15 1.938(5) . ? Cu8 N13 2.012(4) . ? Cu9 N16 1.927(5) . ? Cu9 O18 1.929(4) . ? Cu9 O17 1.944(5) . ? Cu9 N15 2.016(6) . ? Cu10 N18 1.908(5) . ? Cu10 O20 1.952(4) . ? Cu10 O19 1.976(4) . ? Cu10 N17 2.034(5) . ? Cu10 O103 2.295(4) . ? N1 C2 1.476(9) . ? N2 C1 1.289(7) . ? N2 O2 1.415(5) . ? N3 C10 1.492(9) . ? N4 C9 1.303(8) . ? N4 O4 1.396(6) . ? N5 C1A 1.475(5) . ? N5 C18 1.476(5) . ? N6 C17 1.286(8) . ? N6 O6 1.407(6) . ? N7 C26 1.484(8) . ? N8 C25 1.283(8) . ? N8 O8 1.416(7) . ? N9 C34 1.486(9) . ? N10 C33 1.326(8) . ? N10 O10 1.391(6) . ? N11 C42 1.514(9) . ? N12 C41 1.306(8) . ? N12 O12 1.394(6) . ? N13 C50 1.503(8) . ? N14 C49 1.321(7) . ? N14 O14 1.402(5) . ? N15 C58 1.502(10) . ? N16 C57 1.293(8) . ? N16 O16 1.383(7) . ? N17 C66 1.487(8) . ? N18 C65 1.310(8) . ? N18 O18 1.397(6) . ? N19 C74 1.491(8) . ? N20 C73 1.315(7) . ? N20 O20 1.399(6) . ? O1 C1 1.286(7) . ? O3 C9 1.248(8) . ? O5 C17 1.339(8) . ? O7 C25 1.306(8) . ? O9 C33 1.269(7) . ? O11 C41 1.296(8) . ? O13 C49 1.299(8) . ? O15 C57 1.269(8) . ? O17 C65 1.300(7) . ? O19 C73 1.312(7) . ? C1 C2 1.517(8) . ? C2 C3 1.489(8) . ? C3 C4 1.398(9) . ? C3 C8 1.394(9) . ? C4 C5 1.398(11) . ? C5 C6 1.375(13) . ? C6 C7 1.382(12) . ? C7 C8 1.433(10) . ? C9 C10 1.531(9) . ? C10 C11 1.478(11) . ? C11 C12 1.387(13) . ? C11 C16 1.418(10) . ? C12 C13 1.416(14) . ? C13 C14 1.422(17) . ? C14 C15 1.369(19) . ? C15 C16 1.362(15) . ? C17 C18 1.5101(11) . ? C17 C1A 1.5103(11) . ? C18 C19 1.5101(11) . ? C19 C24 1.395(16) . ? C19 C20 1.426(17) . ? C20 C21 1.411(16) . ? C21 C22 1.39(2) . ? C22 C23 1.40(2) . ? C23 C24 1.426(18) . ? C1A C2A 1.5103(11) . ? C2A C2F 1.414(16) . ? C2A C2B 1.434(17) . ? C2B C2C 1.419(17) . ? C2C C2D 1.40(2) . ? C2D C2E 1.40(2) . ? C2E C2F 1.429(18) . ? C25 C26 1.527(9) . ? C26 C27 1.532(11) . ? C27 C28 1.343(11) . ? C27 C32 1.357(14) . ? C28 C29 1.398(14) . ? C29 C30 1.332(19) . ? C30 C31 1.35(2) . ? C31 C32 1.378(16) . ? C33 C34 1.537(8) . ? C34 C35 1.494(11) . ? C35 C36 1.368(11) . ? C35 C40 1.409(11) . ? C36 C37 1.414(11) . ? C37 C38 1.363(14) . ? C38 C39 1.420(16) . ? C39 C40 1.393(15) . ? C41 C42 1.514(9) . ? C42 C43 1.492(12) . ? C43 C48 1.392(17) . ? C43 C44 1.407(13) . ? C44 C45 1.368(17) . ? C45 C46 1.45(3) . ? C46 C47 1.36(2) . ? C47 C48 1.438(17) . ? C49 C50 1.503(8) . ? C50 C51 1.522(8) . ? C51 C56 1.361(9) . ? C51 C52 1.386(10) . ? C52 C53 1.382(12) . ? C53 C54 1.381(14) . ? C54 C55 1.352(13) . ? C55 C56 1.409(11) . ? C57 C58 1.551(9) . ? C58 C59 1.487(13) . ? C59 C64 1.324(14) . ? C59 C60 1.393(13) . ? C60 C61 1.336(17) . ? C61 C62 1.35(2) . ? C62 C63 1.35(2) . ? C63 C64 1.376(19) . ? C65 C66 1.517(7) . ? C66 C67 1.479(10) . ? C67 C68 1.353(14) . ? C67 C72 1.358(15) . ? C68 C69 1.412(13) . ? C69 C70 1.399(16) . ? C70 C71 1.356(16) . ? C71 C72 1.413(11) . ? C73 C74 1.503(8) . ? C74 C75 1.534(9) . ? C75 C76 1.365(10) . ? C75 C80 1.379(10) . ? C76 C77 1.414(12) . ? C77 C78 1.349(13) . ? C78 C79 1.407(13) . ? C79 C80 1.370(13) . ? O100 C100 1.251(8) . ? O101 C100 1.256(8) . ? C100 C101 1.517(8) . ? C101 C10A 1.539(9) . ? C101 C102 1.536(9) . ? C102 C103 1.601(9) . ? C103 C104 1.494(9) . ? C10A C10B 1.573(9) . ? C10B C104 1.564(9) . ? C104 C105 1.477(11) . ? C105 O102 1.260(10) . ? C105 O103 1.300(9) . ? O110 C110 1.241(8) . ? O111 C110 1.251(7) . ? C110 C111 1.534(9) . ? C111 C112 1.514(9) . ? C111 C11A 1.536(9) . ? C112 C113 1.549(9) . ? C113 C114 1.514(9) . ? C11A C11B 1.535(10) . ? C11B C114 1.501(10) . ? C114 C115 1.519(11) . ? C115 O112 1.214(10) . ? C115 O113 1.306(10) . ? O555 O55Z 0.78(4) . ? N575 O575 1.263(9) . ? N575 O577 1.271(8) . ? N575 O576 1.272(8) . ? 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 O110 La1 O300 144.65(14) . . ? O110 La1 O10 113.11(19) . . ? O300 La1 O10 74.65(13) . . ? O110 La1 O4 112.11(19) . . ? O300 La1 O4 74.02(13) . . ? O10 La1 O4 133.88(12) . . ? O110 La1 O8 73.91(15) . . ? O300 La1 O8 77.31(13) . . ? O10 La1 O8 69.98(13) . . ? O4 La1 O8 132.62(13) . . ? O110 La1 O6 74.14(18) . . ? O300 La1 O6 76.69(13) . . ? O10 La1 O6 133.87(13) . . ? O4 La1 O6 68.24(13) . . ? O8 La1 O6 68.97(13) . . ? O110 La1 O2 142.09(14) . . ? O300 La1 O2 73.25(12) . . ? O10 La1 O2 69.32(12) . . ? O4 La1 O2 69.76(12) . . ? O8 La1 O2 134.56(13) . . ? O6 La1 O2 133.42(12) . . ? O110 La1 O101 71.01(14) . . ? O300 La1 O101 139.37(13) . . ? O10 La1 O101 114.78(13) . . ? O4 La1 O101 72.46(13) . . ? O8 La1 O101 143.25(13) . . ? O6 La1 O101 110.59(14) . . ? O2 La1 O101 74.08(12) . . ? O110 La1 O100 71.79(19) . . ? O300 La1 O100 138.31(15) . . ? O10 La1 O100 69.74(14) . . ? O4 La1 O100 117.58(15) . . ? O8 La1 O100 108.99(16) . . ? O6 La1 O100 144.80(16) . . ? O2 La1 O100 74.42(16) . . ? O101 La1 O100 49.14(14) . . ? O110 La1 C100 65.76(16) . . ? O300 La1 C100 149.58(14) . . ? O10 La1 C100 93.70(16) . . ? O4 La1 C100 96.56(15) . . ? O8 La1 C100 125.65(15) . . ? O6 La1 C100 127.42(16) . . ? O2 La1 C100 76.35(14) . . ? O101 La1 C100 24.87(16) . . ? O100 La1 C100 24.79(17) . . ? O12 La2 O18 135.86(14) . . ? O12 La2 O301 80.15(16) . . ? O18 La2 O301 74.56(15) . . ? O12 La2 O102 75.20(18) . . ? O18 La2 O102 104.25(16) . . ? O301 La2 O102 142.00(17) . . ? O12 La2 O113 102.89(19) . . ? O18 La2 O113 119.7(2) . . ? O301 La2 O113 140.22(16) . . ? O102 La2 O113 74.31(19) . . ? O12 La2 O16 133.84(13) . . ? O18 La2 O16 70.40(12) . . ? O301 La2 O16 72.17(14) . . ? O102 La2 O16 144.43(17) . . ? O113 La2 O16 78.40(18) . . ? O12 La2 O14 68.51(12) . . ? O18 La2 O14 133.95(13) . . ? O301 La2 O14 73.69(13) . . ? O102 La2 O14 121.28(15) . . ? O113 La2 O14 70.97(15) . . ? O16 La2 O14 68.64(12) . . ? O12 La2 O20 70.28(13) . . ? O18 La2 O20 68.72(13) . . ? O301 La2 O20 75.57(14) . . ? O102 La2 O20 69.13(15) . . ? O113 La2 O20 143.36(16) . . ? O16 La2 O20 133.05(13) . . ? O14 La2 O20 131.74(13) . . ? O12 La2 O112 141.26(17) . . ? O18 La2 O112 71.32(18) . . ? O301 La2 O112 138.58(17) . . ? O102 La2 O112 70.4(2) . . ? O113 La2 O112 51.0(2) . . ? O16 La2 O112 74.76(16) . . ? O14 La2 O112 115.87(16) . . ? O20 La2 O112 111.88(17) . . ? O12 La2 C115 124.3(2) . . ? O18 La2 C115 94.7(2) . . ? O301 La2 C115 147.6(2) . . ? O102 La2 C115 70.0(2) . . ? O113 La2 C115 26.5(2) . . ? O16 La2 C115 75.39(19) . . ? O14 La2 C115 94.54(19) . . ? O20 La2 C115 129.69(19) . . ? O112 La2 C115 24.5(2) . . ? N10 Cu1 O2 92.17(19) . . ? N10 Cu1 O1 175.0(2) . . ? O2 Cu1 O1 84.19(16) . . ? N10 Cu1 N9 83.4(2) . . ? O2 Cu1 N9 171.1(2) . . ? O1 Cu1 N9 100.6(2) . . ? N2 Cu2 O4 93.55(17) . . ? N2 Cu2 O3 176.96(18) . . ? O4 Cu2 O3 84.16(18) . . ? N2 Cu2 N1 81.1(2) . . ? O4 Cu2 N1 173.7(2) . . ? O3 Cu2 N1 101.1(2) . . ? N4 Cu3 O6 92.23(19) . . ? N4 Cu3 O5 167.1(2) . . ? O6 Cu3 O5 85.62(18) . . ? N4 Cu3 N3 82.1(2) . . ? O6 Cu3 N3 173.2(2) . . ? O5 Cu3 N3 99.1(2) . . ? N6 Cu4 O8 91.90(19) . . ? N6 Cu4 O7 166.7(2) . . ? O8 Cu4 O7 83.07(17) . . ? N6 Cu4 N5 81.1(2) . . ? O8 Cu4 N5 168.3(2) . . ? O7 Cu4 N5 101.68(18) . . ? N6 Cu4 O111 102.9(2) . . ? O8 Cu4 O111 96.61(18) . . ? O7 Cu4 O111 89.9(2) . . ? N5 Cu4 O111 94.1(2) . . ? N8 Cu5 O10 92.43(19) . . ? N8 Cu5 O9 173.3(2) . . ? O10 Cu5 O9 84.83(17) . . ? N8 Cu5 N7 81.0(2) . . ? O10 Cu5 N7 168.0(3) . . ? O9 Cu5 N7 100.5(2) . . ? N20 Cu6 O12 93.16(18) . . ? N20 Cu6 O11 172.7(3) . . ? O12 Cu6 O11 84.80(17) . . ? N20 Cu6 N19 82.5(2) . . ? O12 Cu6 N19 167.0(3) . . ? O11 Cu6 N19 97.9(2) . . ? N20 Cu6 O52B 86.0(10) . . ? O12 Cu6 O52B 92.6(5) . . ? O11 Cu6 O52B 101.1(10) . . ? N19 Cu6 O52B 99.3(5) . . ? N12 Cu7 O13 176.5(2) . . ? N12 Cu7 O14 91.93(18) . . ? O13 Cu7 O14 84.74(16) . . ? N12 Cu7 N11 82.6(2) . . ? O13 Cu7 N11 100.5(2) . . ? O14 Cu7 N11 171.5(3) . . ? N14 Cu8 O16 93.02(17) . . ? N14 Cu8 O15 171.54(19) . . ? O16 Cu8 O15 84.57(17) . . ? N14 Cu8 N13 82.08(19) . . ? O16 Cu8 N13 172.8(2) . . ? O15 Cu8 N13 101.01(19) . . ? N16 Cu9 O18 93.4(2) . . ? N16 Cu9 O17 164.0(2) . . ? O18 Cu9 O17 84.99(18) . . ? N16 Cu9 N15 82.4(2) . . ? O18 Cu9 N15 172.9(3) . . ? O17 Cu9 N15 97.4(2) . . ? N18 Cu10 O20 91.95(19) . . ? N18 Cu10 O19 168.15(19) . . ? O20 Cu10 O19 82.99(17) . . ? N18 Cu10 N17 82.1(2) . . ? O20 Cu10 N17 171.66(19) . . ? O19 Cu10 N17 101.72(18) . . ? N18 Cu10 O103 100.52(19) . . ? O20 Cu10 O103 94.94(18) . . ? O19 Cu10 O103 90.62(17) . . ? N17 Cu10 O103 91.9(2) . . ? C2 N1 Cu2 113.4(4) . . ? C1 N2 O2 113.9(4) . . ? C1 N2 Cu2 120.9(4) . . ? O2 N2 Cu2 125.1(3) . . ? C10 N3 Cu3 112.4(4) . . ? C9 N4 O4 115.9(5) . . ? C9 N4 Cu3 120.5(4) . . ? O4 N4 Cu3 123.5(3) . . ? C1A N5 C18 15.7(8) . . ? C1A N5 Cu4 111.0(4) . . ? C18 N5 Cu4 114.0(3) . . ? C17 N6 O6 115.9(5) . . ? C17 N6 Cu4 119.5(4) . . ? O6 N6 Cu4 124.5(4) . . ? C26 N7 Cu5 113.7(5) . . ? C25 N8 O8 114.9(5) . . ? C25 N8 Cu5 120.4(5) . . ? O8 N8 Cu5 124.7(3) . . ? C34 N9 Cu1 112.0(4) . . ? C33 N10 O10 114.7(4) . . ? C33 N10 Cu1 118.5(4) . . ? O10 N10 Cu1 126.2(4) . . ? C42 N11 Cu7 112.1(4) . . ? C41 N12 O12 114.9(5) . . ? C41 N12 Cu7 120.2(4) . . ? O12 N12 Cu7 124.7(3) . . ? C50 N13 Cu8 111.4(3) . . ? C49 N14 O14 114.9(5) . . ? C49 N14 Cu8 119.5(4) . . ? O14 N14 Cu8 125.4(3) . . ? C58 N15 Cu9 111.5(4) . . ? C57 N16 O16 113.7(5) . . ? C57 N16 Cu9 120.5(5) . . ? O16 N16 Cu9 125.2(4) . . ? C66 N17 Cu10 112.0(3) . . ? C65 N18 O18 114.3(5) . . ? C65 N18 Cu10 120.2(4) . . ? O18 N18 Cu10 125.5(4) . . ? C74 N19 Cu6 112.7(4) . . ? C73 N20 O20 114.2(5) . . ? C73 N20 Cu6 119.5(4) . . ? O20 N20 Cu6 126.1(3) . . ? C1 O1 Cu1 108.0(3) . . ? N2 O2 Cu1 109.3(3) . . ? N2 O2 La1 117.9(3) . . ? Cu1 O2 La1 118.61(16) . . ? C9 O3 Cu2 108.5(4) . . ? N4 O4 Cu2 108.0(3) . . ? N4 O4 La1 124.9(3) . . ? Cu2 O4 La1 121.30(18) . . ? C17 O5 Cu3 106.6(3) . . ? N6 O6 Cu3 108.5(3) . . ? N6 O6 La1 119.0(3) . . ? Cu3 O6 La1 126.11(18) . . ? C25 O7 Cu4 106.1(3) . . ? N8 O8 Cu4 107.3(3) . . ? N8 O8 La1 119.5(3) . . ? Cu4 O8 La1 117.14(19) . . ? C33 O9 Cu5 107.5(4) . . ? N10 O10 Cu5 108.3(3) . . ? N10 O10 La1 119.5(3) . . ? Cu5 O10 La1 122.01(18) . . ? C41 O11 Cu6 107.1(4) . . ? N12 O12 Cu6 109.0(3) . . ? N12 O12 La2 124.3(3) . . ? Cu6 O12 La2 124.76(18) . . ? C49 O13 Cu7 107.4(3) . . ? N14 O14 Cu7 107.7(3) . . ? N14 O14 La2 118.5(3) . . ? Cu7 O14 La2 119.62(17) . . ? C57 O15 Cu8 107.1(4) . . ? N16 O16 Cu8 109.1(3) . . ? N16 O16 La2 119.3(3) . . ? Cu8 O16 La2 120.54(18) . . ? C65 O17 Cu9 107.5(4) . . ? N18 O18 Cu9 109.0(3) . . ? N18 O18 La2 115.0(3) . . ? Cu9 O18 La2 121.9(2) . . ? C73 O19 Cu10 106.7(3) . . ? N20 O20 Cu10 108.3(3) . . ? N20 O20 La2 118.7(3) . . ? Cu10 O20 La2 113.1(2) . . ? N2 C1 O1 124.2(5) . . ? N2 C1 C2 115.1(5) . . ? O1 C1 C2 120.6(5) . . ? N1 C2 C3 112.4(6) . . ? N1 C2 C1 108.1(5) . . ? C3 C2 C1 110.2(5) . . ? C4 C3 C8 118.4(6) . . ? C4 C3 C2 120.5(6) . . ? C8 C3 C2 121.0(5) . . ? C3 C4 C5 121.4(8) . . ? C6 C5 C4 119.9(7) . . ? C7 C6 C5 120.4(7) . . ? C6 C7 C8 119.8(8) . . ? C3 C8 C7 119.9(7) . . ? O3 C9 N4 123.5(6) . . ? O3 C9 C10 121.5(6) . . ? N4 C9 C10 115.0(6) . . ? C11 C10 N3 113.6(6) . . ? C11 C10 C9 110.7(6) . . ? N3 C10 C9 109.5(6) . . ? C12 C11 C16 119.1(8) . . ? C12 C11 C10 121.0(7) . . ? C16 C11 C10 119.8(8) . . ? C11 C12 C13 120.9(9) . . ? C12 C13 C14 117.2(12) . . ? C15 C14 C13 121.6(10) . . ? C16 C15 C14 120.5(9) . . ? C15 C16 C11 120.7(10) . . ? N6 C17 O5 123.3(5) . . ? N6 C17 C18 118.0(6) . . ? O5 C17 C18 118.6(5) . . ? N6 C17 C1A 115.5(6) . . ? O5 C17 C1A 120.0(5) . . ? C18 C17 C1A 15.3(8) . . ? N5 C18 C17 107.2(5) . . ? N5 C18 C19 111.8(8) . . ? C17 C18 C19 104.9(7) . . ? C24 C19 C20 118.6(13) . . ? C24 C19 C18 121.6(13) . . ? C20 C19 C18 119.8(12) . . ? C19 C20 C21 121.6(18) . . ? C22 C21 C20 117.9(19) . . ? C23 C22 C21 122.4(17) . . ? C22 C23 C24 118.7(18) . . ? C19 C24 C23 120.3(17) . . ? N5 C1A C17 107.2(5) . . ? N5 C1A C2A 101.0(8) . . ? C17 C1A C2A 116.7(10) . . ? C2F C2A C2B 115.0(13) . . ? C2F C2A C1A 124.2(14) . . ? C2B C2A C1A 120.8(13) . . ? C2A C2B C2C 123.7(16) . . ? C2D C2C C2B 117.5(17) . . ? C2E C2D C2C 121.6(17) . . ? C2D C2E C2F 118.8(17) . . ? C2A C2F C2E 122.4(17) . . ? N8 C25 O7 123.9(6) . . ? N8 C25 C26 115.6(6) . . ? O7 C25 C26 120.5(5) . . ? N7 C26 C25 107.5(5) . . ? N7 C26 C27 111.9(7) . . ? C25 C26 C27 111.7(6) . . ? C28 C27 C32 117.2(9) . . ? C28 C27 C26 121.3(8) . . ? C32 C27 C26 121.2(8) . . ? C27 C28 C29 121.5(10) . . ? C28 C29 C30 118.4(11) . . ? C31 C30 C29 122.3(12) . . ? C32 C31 C30 117.3(14) . . ? C31 C32 C27 122.7(11) . . ? O9 C33 N10 124.1(5) . . ? O9 C33 C34 120.9(5) . . ? N10 C33 C34 115.0(5) . . ? N9 C34 C35 111.1(6) . . ? N9 C34 C33 109.4(5) . . ? C35 C34 C33 111.2(6) . . ? C36 C35 C40 122.5(9) . . ? C36 C35 C34 120.8(7) . . ? C40 C35 C34 116.7(9) . . ? C35 C36 C37 121.2(9) . . ? C38 C37 C36 118.1(11) . . ? C37 C38 C39 119.9(11) . . ? C40 C39 C38 122.8(11) . . ? C35 C40 C39 115.2(11) . . ? O11 C41 N12 124.0(6) . . ? O11 C41 C42 120.3(6) . . ? N12 C41 C42 115.5(5) . . ? N11 C42 C43 115.3(7) . . ? N11 C42 C41 108.2(5) . . ? C43 C42 C41 109.5(6) . . ? C48 C43 C44 119.4(10) . . ? C48 C43 C42 121.2(8) . . ? C44 C43 C42 119.4(10) . . ? C45 C44 C43 123.0(15) . . ? C44 C45 C46 116.4(13) . . ? C47 C46 C45 122.8(13) . . ? C46 C47 C48 118.6(17) . . ? C43 C48 C47 119.8(12) . . ? O13 C49 N14 123.4(5) . . ? O13 C49 C50 121.2(5) . . ? N14 C49 C50 115.3(6) . . ? N13 C50 C49 108.5(4) . . ? N13 C50 C51 112.4(5) . . ? C49 C50 C51 109.6(5) . . ? C56 C51 C52 118.6(6) . . ? C56 C51 C50 120.6(6) . . ? C52 C51 C50 120.9(6) . . ? C51 C52 C53 120.1(8) . . ? C54 C53 C52 120.4(9) . . ? C55 C54 C53 120.3(7) . . ? C54 C55 C56 118.9(8) . . ? C51 C56 C55 121.7(7) . . ? O15 C57 N16 125.5(6) . . ? O15 C57 C58 120.0(6) . . ? N16 C57 C58 114.4(6) . . ? C59 C58 N15 111.7(6) . . ? C59 C58 C57 112.4(7) . . ? N15 C58 C57 109.4(5) . . ? C64 C59 C60 118.5(10) . . ? C64 C59 C58 120.6(9) . . ? C60 C59 C58 119.9(9) . . ? C61 C60 C59 121.0(12) . . ? C62 C61 C60 119.4(12) . . ? C61 C62 C63 120.2(13) . . ? C62 C63 C64 120.1(14) . . ? C59 C64 C63 120.0(12) . . ? O17 C65 N18 123.9(5) . . ? O17 C65 C66 120.6(5) . . ? N18 C65 C66 115.4(5) . . ? C67 C66 N17 115.0(4) . . ? C67 C66 C65 110.8(5) . . ? N17 C66 C65 109.5(5) . . ? C68 C67 C72 121.7(9) . . ? C68 C67 C66 119.5(9) . . ? C72 C67 C66 118.8(8) . . ? C67 C68 C69 121.0(12) . . ? C70 C69 C68 116.6(12) . . ? C69 C70 C71 122.2(10) . . ? C70 C71 C72 119.3(11) . . ? C67 C72 C71 119.1(11) . . ? O19 C73 N20 122.7(5) . . ? O19 C73 C74 121.3(4) . . ? N20 C73 C74 116.0(5) . . ? N19 C74 C73 109.1(4) . . ? N19 C74 C75 113.1(6) . . ? C73 C74 C75 110.0(5) . . ? C76 C75 C80 118.9(7) . . ? C76 C75 C74 122.0(6) . . ? C80 C75 C74 119.0(6) . . ? C75 C76 C77 120.8(8) . . ? C78 C77 C76 119.1(9) . . ? C77 C78 C79 120.3(9) . . ? C80 C79 C78 119.2(9) . . ? C75 C80 C79 121.2(9) . . ? C100 O100 La1 93.6(4) . . ? C100 O101 La1 94.5(3) . . ? O100 C100 O101 120.2(5) . . ? O100 C100 C101 120.6(6) . . ? O101 C100 C101 119.2(5) . . ? O100 C100 La1 61.6(3) . . ? O101 C100 La1 60.6(3) . . ? C101 C100 La1 165.9(4) . . ? C100 C101 C10A 117.3(8) . . ? C100 C101 C102 115.0(7) . . ? C10A C101 C102 23.7(8) . . ? C101 C102 C103 99.5(8) . . ? C104 C103 C102 115.0(9) . . ? C101 C10A C10B 114.8(11) . . ? C104 C10B C10A 98.9(9) . . ? C103 C104 C105 115.4(9) . . ? C103 C104 C10B 31.2(8) . . ? C105 C104 C10B 120.2(9) . . ? O102 C105 O103 126.9(7) . . ? O102 C105 C104 117.6(7) . . ? O103 C105 C104 115.2(7) . . ? C105 O102 La2 132.5(6) . . ? C105 O103 Cu10 125.7(5) . . ? C110 O110 La1 145.6(6) . . ? C110 O111 Cu4 116.8(4) . . ? O110 C110 O111 124.7(6) . . ? O110 C110 C111 116.9(6) . . ? O111 C110 C111 118.4(6) . . ? C112 C111 C110 119.9(7) . . ? C112 C111 C11A 29.4(11) . . ? C110 C111 C11A 112.7(9) . . ? C111 C112 C113 112.5(9) . . ? C114 C113 C112 115.5(10) . . ? C11B C11A C111 128.3(16) . . ? C114 C11B C11A 115.4(15) . . ? C11B C114 C113 63.9(13) . . ? C11B C114 C115 136.4(11) . . ? C113 C114 C115 111.9(8) . . ? O112 C115 O113 123.6(7) . . ? O112 C115 C114 118.6(8) . . ? O113 C115 C114 117.5(8) . . ? O112 C115 La2 62.9(4) . . ? O113 C115 La2 60.8(4) . . ? C114 C115 La2 172.4(6) . . ? C115 O112 La2 92.6(5) . . ? C115 O113 La2 92.8(4) . . ? O575 N575 O577 120.1(11) . . ? O575 N575 O576 118.4(10) . . ? O577 N575 O576 121.3(10) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.468 _refine_diff_density_min -0.588 _refine_diff_density_rms 0.131 _database_code_depnum_ccdc_archive 'CCDC 924731'