data_mlc13 _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 09-09-02 _audit_update_record 09-09-02 _chemical_formula_sum 'Gd4 O32 N20 C76 H100' _chemical_formula_weight 2434.741 _cell_length_a 13.1910(5) _cell_length_b 13.4544(5) _cell_length_c 26.1712(9) _cell_angle_alpha 90.000 _cell_angle_beta 90.368(2) _cell_angle_gamma 90.000 _cell_volume 4644.7(3) _symmetry_int_tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P_2ybc' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Gd ? 1.200 O ? 1.200 N ? 1.200 C ? 1.200 H ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Gd1 Gd 0.7490 0.4917 0.5001 1.000 4 e ? d Uani ? O1 O 0.6703 0.5881 0.4333 1.000 4 e ? d Uani ? O2 O 0.6426 0.7336 0.3927 1.000 4 e ? d Uani ? O3 O 0.8308 0.5488 0.5772 1.000 4 e ? d Uani ? O4 O 0.8622 0.6681 0.6351 1.000 4 e ? d Uani ? O5 O 0.8963 0.5567 0.4588 1.000 4 e ? d Uani ? O6 O 0.9675 0.6069 0.3858 1.000 4 e ? d Uani ? O7 O 0.6048 0.5315 0.5506 1.000 4 e ? d Uani ? O8 O 0.5318 0.5347 0.6273 1.000 4 e ? d Uani ? N1 N 0.7505 0.6765 0.5128 1.000 4 e ? d Uani ? N2 N 0.7951 0.3999 0.4132 1.000 4 e ? d Uani ? N3 N 0.8929 0.3623 0.5129 1.000 4 e ? d Uani ? N4 N 0.7027 0.3534 0.5694 1.000 4 e ? d Uani ? N5 N 0.6042 0.3778 0.4685 1.000 4 e ? d Uani ? C1 C 0.7888 0.7149 0.5558 1.000 4 e ? d Uani ? C2 C 0.7904 0.8170 0.5648 1.000 4 e ? d Uani ? C3 C 0.7525 0.8799 0.5271 1.000 4 e ? d Uani ? C4 C 0.7138 0.8394 0.4823 1.000 4 e ? d Uani ? C5 C 0.7135 0.7364 0.4765 1.000 4 e ? d Uani ? C6 C 0.8303 0.6379 0.5931 1.000 4 e ? d Uani ? C7 C 0.6719 0.6823 0.4297 1.000 4 e ? d Uani ? C8 C 0.8640 0.3142 0.4229 1.000 4 e ? d Uani ? C9 C 0.9428 0.3350 0.4641 1.000 4 e ? d Uani ? C10 C 0.8664 0.2739 0.5438 1.000 4 e ? d Uani ? C11 C 0.7978 0.3041 0.5879 1.000 4 e ? d Uani ? C12 C 0.6325 0.2782 0.5468 1.000 4 e ? d Uani ? C13 C 0.5541 0.3237 0.5109 1.000 4 e ? d Uani ? C14 C 0.6303 0.3111 0.4255 1.000 4 e ? d Uani ? C15 C 0.6993 0.3653 0.3879 1.000 4 e ? d Uani ? C16 C 0.8461 0.4754 0.3807 1.000 4 e ? d Uani ? C17 C 0.9089 0.5519 0.4108 1.000 4 e ? d Uani ? C18 C 0.6526 0.4068 0.6121 1.000 4 e ? d Uani ? C19 C 0.5905 0.4973 0.5955 1.000 4 e ? d Uani ? H3 H 0.9397 0.3996 0.5332 1.000 4 e ? d Uiso 0.03078 H5 H 0.5627 0.4286 0.4588 1.000 4 e ? d Uiso 0.02623 H2 H 0.8179 0.8438 0.5965 1.000 4 e ? d Uiso 0.03182 H3A H 0.7548 0.9482 0.5295 1.000 4 e ? d Uiso 0.03536 H4 H 0.6863 0.8790 0.4562 1.000 4 e ? d Uiso 0.04076 H8A H 0.8947 0.2974 0.3930 1.000 4 e ? d Uiso 0.02544 H8B H 0.8220 0.2567 0.4330 1.000 4 e ? d Uiso 0.02361 H9A H 0.9866 0.2771 0.4683 1.000 4 e ? d Uiso 0.01853 H9B H 0.9841 0.3915 0.4551 1.000 4 e ? d Uiso 0.01687 H10A H 0.9260 0.2436 0.5592 1.000 4 e ? d Uiso 0.02750 H10B H 0.8347 0.2240 0.5216 1.000 4 e ? d Uiso 0.01892 H11A H 0.7818 0.2467 0.6078 1.000 4 e ? d Uiso 0.01879 H11B H 0.8321 0.3526 0.6078 1.000 4 e ? d Uiso 0.00933 H12A H 0.5975 0.2392 0.5742 1.000 4 e ? d Uiso 0.02467 H12B H 0.6756 0.2282 0.5288 1.000 4 e ? d Uiso 0.02197 H13A H 0.5131 0.2734 0.4987 1.000 4 e ? d Uiso 0.03149 H13B H 0.5073 0.3701 0.5282 1.000 4 e ? d Uiso 0.02276 H14A H 0.5706 0.2898 0.4069 1.000 4 e ? d Uiso 0.02290 H14B H 0.6614 0.2525 0.4386 1.000 4 e ? d Uiso 0.02077 H15A H 0.7143 0.3199 0.3584 1.000 4 e ? d Uiso 0.02515 H15B H 0.6665 0.4219 0.3761 1.000 4 e ? d Uiso 0.01626 H16A H 0.7997 0.5136 0.3627 1.000 4 e ? d Uiso 0.02657 H16B H 0.8917 0.4429 0.3564 1.000 4 e ? d Uiso 0.02091 H18A H 0.7078 0.4306 0.6362 1.000 4 e ? d Uiso 0.03492 H18B H 0.6086 0.3621 0.6301 1.000 4 e ? d Uiso 0.03389 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Gd1 0.01249 0.01664 0.01112 0.00127 0.00122 0.00151 O1 0.01917 0.02367 0.01546 0.00049 -0.00034 0.00328 O2 0.03462 0.03100 0.02562 -0.00355 -0.00713 0.01416 O3 0.01939 0.02265 0.01361 0.00230 0.00005 -0.00073 O4 0.07080 0.03160 0.01584 0.00902 -0.00879 -0.00715 O5 0.01599 0.02691 0.01190 -0.00108 0.00203 -0.00027 O6 0.01889 0.02080 0.01561 0.00171 0.00356 0.00308 O7 0.01646 0.02431 0.01376 0.00248 0.00310 0.00293 O8 0.02782 0.02703 0.01639 0.00148 0.00777 -0.00111 N1 0.01305 0.02196 0.01538 0.00089 0.00336 0.00207 N2 0.01607 0.02121 0.01492 -0.00029 0.00108 0.00038 N3 0.01618 0.02199 0.01720 0.00234 0.00006 0.00090 N4 0.01812 0.02222 0.01740 0.00212 0.00106 0.00314 N5 0.01693 0.02031 0.01755 0.00068 0.00123 0.00130 C1 0.01473 0.02241 0.01836 0.00138 0.00374 -0.00084 C2 0.02762 0.02403 0.03134 0.00150 -0.00250 -0.00545 C3 0.04489 0.02162 0.04692 0.00221 -0.01011 -0.00169 C4 0.03423 0.02372 0.04080 0.00103 -0.00925 0.00767 C5 0.01610 0.02257 0.02332 -0.00045 0.00109 0.00617 C6 0.02133 0.02516 0.01355 0.00280 0.00308 -0.00199 C7 0.01629 0.02641 0.01869 -0.00157 0.00043 0.00739 C8 0.01973 0.02252 0.02095 0.00366 0.00201 -0.00405 C9 0.01716 0.02374 0.02110 0.00489 0.00314 -0.00141 C10 0.02233 0.02215 0.02476 0.00630 0.00142 0.00492 C11 0.02179 0.02497 0.02105 0.00465 -0.00039 0.00756 C12 0.02359 0.02218 0.02387 -0.00150 0.00145 0.00587 C13 0.01611 0.02327 0.02269 -0.00241 0.00261 0.00235 C14 0.01966 0.02224 0.02066 -0.00321 0.00060 -0.00335 C15 0.01854 0.02533 0.01683 -0.00098 -0.00051 -0.00328 C16 0.01938 0.02582 0.01350 -0.00207 0.00289 -0.00047 C17 0.01404 0.01988 0.01444 0.00397 0.00142 0.00042 C18 0.02148 0.02838 0.01410 0.00259 0.00415 0.00580 C19 0.01488 0.02059 0.01416 -0.00310 0.00049 0.00014