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


