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             '_publ_author_address': ['\n'
                                      'Laboratoire des Fluorures - UPRES-A '
                                      "6010 Facult\\'e des Sciences, \n"
                                      "Universit\\'e du Maine, Avenue "
                                      'Olivier-Messiaen, 72085 LE MANS Cedex '
                                      '9, FRANCE',
                                      '\n'
                                      'Institut Lavoisier, IREM, UMR CNRS C '
                                      '8637,\n'
                                      "Universit\\'e  de Versailles "
                                      'Saint-Quentin-en-Yvelines,\n'
                                      '45 Avenue des Etats Unis, 75035 '
                                      'Versailles Cedex, FRANCE',
                                      '\n'
                                      'Laboratoire des Fluorures - UPRES-A '
                                      "6010 Facult\\'e des Sciences, \n"
                                      "Universit\\'e du Maine, Avenue "
                                      'Olivier-Messiaen, 72085 LE MANS Cedex '
                                      '9, FRANCE',
                                      '\n'
                                      'Laboratoire des Fluorures - UPRES-A '
                                      "6010 Facult\\'e des Sciences, \n"
                                      "Universit\\'e du Maine, Avenue "
                                      'Olivier-Messiaen, 72085 LE MANS Cedex '
                                      '9, FRANCE'],
             '_publ_author_name': ['S. PHAN THANH',
                                   'J. MARROT',
                                   'J. RENAUDIN',
                                   'V. MAISONNEUVE'],
             '_publ_contact_author_address': ['\n'
                                              'Laboratoire des Fluorures - '
                                              'UPRES-A 6010 \n'
                                              "Facult\\'e des Sciences, "
                                              "Universit\\'e du Maine, Avenue "
                                              'Olivier-Messiaen,\n'
                                              ' 72085 LE MANS Cedex 9, FRANCE'],
             '_publ_contact_author_email': ['vincent.maisonneuve@univ-lemans.fr'],
             '_publ_contact_author_fax': ['(33) 2 43 83 35 06'],
             '_publ_contact_author_name': ['Vincent MAISONNEUVE'],
             '_publ_contact_author_phone': ['(33) 2 43 83 35 61'],
             '_publ_contact_letter': ['\n'
                                      'Please consider this CIF submission for '
                                      'publication as a full paper in\n'
                                      'Acta Crystallographica C. The figures '
                                      'and structure factors listings\n'
                                      'will be sent by normal mailing.'],
             '_publ_requested_coeditor_name': ['?'],
             '_publ_requested_journal': ['Acta Crystallographica C'],
             '_publ_section_abstract': ['\n'
                                        'The structure of the title compound, '
                                        'obtained solvothermally at 473 K, '
                                        'has \n'
                                        'been determined by single-crystal '
                                        'X-ray diffraction. It consists of \n'
                                        'one-dimensional [AlP~2~O~8~H]^2-^ '
                                        'macroanions, connected each other '
                                        'by \n'
                                        'pentanediammonium cations. Contrary '
                                        'to the referred similar compounds '
                                        'with \n'
                                        'P/Al = 2, the  three-dimensionality '
                                        'is mainly obtained via the network '
                                        'of \n'
                                        'hydrogen bonds. '],
             '_publ_section_acknowledgements': [' The authors thank Professor '
                                                'M. Leblanc and R. Retoux for '
                                                'useful counsels to \n'
                                                'this manuscript and Dr T. '
                                                'Loiseau for his help.'],
             '_publ_section_comment': ['\n'
                                       'The investigation of the system '
                                       'Al~2~O~3~-H~3~PO~4~-aliphatic \n'
                                       'diamine-EtOH led to a new '
                                       'one-dimensional aluminophosphate '
                                       'templated \n'
                                       'by 1,5-diaminopentane. The structure '
                                       'of '
                                       '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H \n'
                                       'consists of inorganic chains, '
                                       'formulated [AlP~2~O~8~H]^2-^, '
                                       'separated by \n'
                                       'organic molecules (Fig. 1, top). The '
                                       'inorganic part is built up from \n'
                                       'tetrahedral AlO~4~ and PO~4~ units, in '
                                       'which all AlO~4~ vertices are \n'
                                       'connected. This arrangement forms a '
                                       'corner-shared Al~2~P~2~ '
                                       'four-membered \n'
                                       'ring, with PO~4~H groups. The Al-O '
                                       'distances, ranging from 1.727 (3) to \n'
                                       '1.731 (3) \\%A, and the O-Al-O angles, '
                                       'lying between 106.4 (2) and 111.3 '
                                       '(2)\\%, \n'
                                       'are consistent with those found in the '
                                       'mineral Berlinite. On the contrary, '
                                       'the \n'
                                       'P-O distances vary from 1.490 (3) to '
                                       '1.539 (3) \\%A  and from 1.499 (3) to '
                                       '1.546 \n'
                                       '(3) \\%A for the P1 and P2 phosphate '
                                       'groups respectively. This dispersion '
                                       'is \n'
                                       'attributable to multiple bond '
                                       'character. 1,5-diaminopentane '
                                       'molecules, which \n'
                                       'must be protonated to balance the '
                                       'negative charges, ensure the cohesion '
                                       'between \n'
                                       'inorganic chains via hydrogen bonds. '
                                       'All the protons of ammonium cations '
                                       'are \n'
                                       'linked to terminal O atoms of PO~4~H '
                                       'group. Owing to N-H...O hydrogen '
                                       'bond \n'
                                       'lengths for the two amine functions, '
                                       'the N1 terminal group is more anchored '
                                       'to \n'
                                       'the inorganic chains. Details of the '
                                       'hydrogen bonding are given in Table '
                                       '2. \n'
                                       '[H~3~N(CH~2~)~5~NH~3~]^2+^ cations '
                                       'present a bent \n'
                                       'conformation for a size reason. In '
                                       'this case, the atomic displacement \n'
                                       'parameters of the carbon atoms are '
                                       'rather large, especially in the '
                                       'central \n'
                                       'part (atoms C3 and C4) of the molecule '
                                       '(Fig. 2). This situation is \n'
                                       'the complete opposite of that observed '
                                       'in [H~3~N(CH~2~)~6~NH~3~].AlF~5~ \n'
                                       '(Phan Thanh, Renaudin & Maisonneuve, '
                                       '2000) where the diammonium cation \n'
                                       'exhibits a stretched conformation '
                                       'between (AlF~5~) inorganic chains. '
                                       'In \n'
                                       'addition, it can be observed in the '
                                       'compound called ULM13 both the bent '
                                       'and \n'
                                       'stretched conformations for the '
                                       '1,6-diaminohexane molecules '
                                       '(Renaudin, \n'
                                       "F\\'erey, 1995).\n"
                                       '\n'
                                       'Up to now, two types of chain '
                                       'architecture for the one-dimensional \n'
                                       'aluminophosphates, with a P/Al ratio '
                                       'of 2 in the formulation, have been \n'
                                       'reported in the literature. The former '
                                       'in '
                                       '[H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~H \n'
                                       '(Williams, Xu, Gao, Chen & Xu, 1997) '
                                       'shows a one-dimensional polymer '
                                       'chains \n'
                                       'consisting of edge-shared Al~2~P~2~ '
                                       'four-membered rings, with pendant '
                                       'PO~4~H \n'
                                       'side groups. The latter, in '
                                       '[H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~.H~2~O \n'
                                       '(Wang, Yu & Pang, 1990), '
                                       '[Et~3~NH].AlP~2~O~8~H~2~ (Jones, '
                                       'Thomas, Xu, Huo, Xu, \n'
                                       'Cheetham & Bieber, 1990) and '
                                       '[NH~4~][H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~ '
                                       '(Gao, \n'
                                       'Chen, Li, Xu, Thomas, Light & '
                                       'Hursthouse, 1996), present a linear '
                                       'arrangement \n'
                                       'of corner-shared Al~2~P~2~ '
                                       'four-membered rings similar to that \n'
                                       '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H. '
                                       'However, the higher size of the \n'
                                       'diammonium cation in '
                                       '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H led '
                                       'to a distorted \n'
                                       'inorganic chain. On one hand, the '
                                       'small size of the \n'
                                       'organic molecule in these four '
                                       'compounds leads to a '
                                       'three-dimensional \n'
                                       'organization ensured by a combination '
                                       'of van der Waals forces and hydrogen \n'
                                       'bonds. On the other hand, in the title '
                                       'compound, the structure accommodates \n'
                                       'the more significant length of the '
                                       'organic chain by a distortion of the \n'
                                       'organic part but also of the inorganic '
                                       'chain. Consequently, the three-\n'
                                       'dimensional character is then obtained '
                                       'mainly by the set of hydrogen bonds \n'
                                       '(Fig. 1, bottom). It is also noticed '
                                       'that this involves a shortening of '
                                       'the \n'
                                       'O-H...O distance. The distance passes '
                                       'from 2.641 (2) \\%A in \n'
                                       '[H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~H to '
                                       '2.457 (4) \\%A in \n'
                                       '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H.'],
             '_publ_section_exptl_prep': ['\n'
                                          '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H '
                                          'was prepared from a starting '
                                          'mixture \n'
                                          'Aluminum isopropoxide '
                                          '([(CH~3~)~2~CHO]~3~Al)-H~3~PO~4~-1.5 '
                                          'diaminopentane-EtOH \n'
                                          'with the molar ratio 1:2:5:100 '
                                          'under solvothermal conditions (473 '
                                          'K, 7 days, \n'
                                          'autogenous pressure) in a Teflon '
                                          'lined autoclave. The resulting '
                                          'product was \n'
                                          'filtered and dried in air at 353 K '
                                          'for 1 h. A suitable single crystal '
                                          'was \n'
                                          'isolated by optical microscopy. The '
                                          'crystal cell of \n'
                                          '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H '
                                          'was obtained from long exposure '
                                          'rotation \n'
                                          'photographs. Systematic extinction '
                                          'conditions lead to P2~1~/n space '
                                          'group.'],
             '_publ_section_exptl_refinement': ['\n'
                                                'The structure was solved by '
                                                'direct methods of the program '
                                                'SHELXS86 \n'
                                                '(Sheldrick, 1990) and '
                                                'successive refinements and '
                                                'difference Fourier maps '
                                                'using \n'
                                                'SHELXL93 program (Sheldrick, '
                                                '1993). For the refinement of '
                                                'hydrogen atoms in \n'
                                                'the CH~2~ and NH~3~ groups, '
                                                'geometrical restraint '
                                                'conditions were used that \n'
                                                'implied equal distances and '
                                                'angles to the central atom '
                                                '(AFIX option). H atoms \n'
                                                'of each CH~2~ and NH~3~ '
                                                'groups were refined with a '
                                                'common isotropic thermal \n'
                                                'parameter. Fourier map showed '
                                                'a relatively large '
                                                'electron-density peak of \n'
                                                '1.36 e \\%A^-3^ at distances '
                                                'of 0.94 and 1.28 \\%A from '
                                                'H5A and C5 respectively.'],
             '_publ_section_figure_captions': ['\n'
                                               'Fig. 1.  Projection of '
                                               '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H '
                                               'along the c-axis \n'
                                               'showing its one-dimensional '
                                               'character and the bent '
                                               'conformation of the \n'
                                               'diammonium cation (top) and '
                                               'along the a-axis (bottom). '
                                               'PO~4~ tetrahedra are \n'
                                               'hatched.\n'
                                               '\n'
                                               'Fig. 2.  Ortep view (Farrugia, '
                                               '1997) of pentanediammonium '
                                               'cation in \n'
                                               '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H. '
                                               'Displacement ellipsoids are '
                                               'shown at the \n'
                                               '50% probability level.'],
             '_publ_section_references': [' Berger-Hoff, G. (1996). DIAMOND. '
                                          'Visual Crystal Structure '
                                          'Information\n'
                                          ' System, Gerhard-Domagk-Str.1, '
                                          '53121 Bonn, Germany.\n'
                                          '\n'
                                          'Gao, Q., Chen, J., Li, S., Xu, R., '
                                          'Thomas, J. M., Light, M. & '
                                          'Hursthouse,\n'
                                          ' M. B. (1996). J. Solid State Chem. '
                                          '127, 145-150.\n'
                                          '\n'
                                          'Farrugia, L.J. (1997). J. Appl. '
                                          'Cryst. 30, 565.\n'
                                          '\n'
                                          'Jones, R. H., Thomas, J. M., Xu, '
                                          'R., Huo, Q., Xu, Y., Cheetham, A. '
                                          'K. & \n'
                                          'Bieber, D. (1990). J. Chem. Soc., '
                                          'Chem. Commun. 1170-1172.\n'
                                          '\n'
                                          'Phan Thanh, S., Renaudin, J. & '
                                          'Maisonneuve, V. (2000). Solid State '
                                          'Sciences, \n'
                                          'in press.\n'
                                          '\n'
                                          "Renaudin, J. & F\\'erey, G. (1995). "
                                          'J. Solid State Chem.  120, '
                                          '197-203.\n'
                                          '\n'
                                          'Sheldrick, G.M. (1990), Acta Cryst. '
                                          'A46 , 467-473.\n'
                                          '\n'
                                          'Sheldrick, G.M. (1993). SHELXL93. '
                                          'Program for the Refinement of '
                                          'Crystal \n'
                                          'Structures, University of '
                                          'G\\"ottingen, Germany.\n'
                                          '\n'
                                          'Sheldrick, G.M. (1996). SADABS. '
                                          'University of G\\"ottingen, '
                                          'Germany.\n'
                                          '\n'
                                          'Siemens (1996). SMART and SAINT. '
                                          'Area Detector Control and '
                                          'Integration\n'
                                          ' Software. Siemens Analytical X-ray '
                                          'Instruments Inc., Madison, '
                                          'Wisconsin, USA.\n'
                                          '\n'
                                          'Wang, T., Yu, L. & Pang, W. (1990). '
                                          'J. Solid State Chem. 89, 392-395.\n'
                                          '\n'
                                          'Williams, I. D., XU, J., Gao, Q., '
                                          'Chen, J. & Xu, R. (1997). Chem. '
                                          'Commun.\n'
                                          ' 1273-1274.'],
             '_publ_section_synopsis': [' The structure of the title compound, '
                                        'obtained solvothermally at 473 K, '
                                        'has \n'
                                        'been determined by single-crystal '
                                        'X-ray diffraction. It consists of \n'
                                        'one-dimensional [AlP~2~O~8~H]^2-^ '
                                        'macroanions, connected each other '
                                        'by \n'
                                        'pentanediammonium cations. '],
             '_publ_section_table_legends': ['\n'
                                             'Table 1. Selected bond distances '
                                             '(\\%A) and angles (\\%)\n'
                                             '\n'
                                             'Table 2. Hydrogen-bonding '
                                             'geometry (\\%A, \\%)'],
             '_publ_section_title': ['\n'
                                     '[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a '
                                     'One-Dimensional Aluminophosphate']}},
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                                           0.0006,
                                           0.0006,
                                           0.002,
                                           0.0015,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.004,
                                           0.007,
                                           0.01,
                                           0.01,
                                           0.007,
                                           0.002],
                 '_atom_site_aniso_u_23': [0.0004,
                                           0.0004,
                                           0.0004,
                                           0.0013,
                                           0.0013,
                                           0.0013,
                                           0.002,
                                           0.0014,
                                           0.0014,
                                           0.0015,
                                           0.0013,
                                           0.002,
                                           0.003,
                                           0.004,
                                           0.006,
                                           0.008,
                                           0.004,
                                           0.002],
                 '_atom_site_aniso_u_33': [0.0006,
                                           0.0005,
                                           0.0006,
                                           0.0015,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.002,
                                           0.005,
                                           0.004,
                                           0.005,
                                           0.012,
                                           0.004,
                                           0.002],
                 '_atom_site_fract_x': [0.00013,
                                        0.00013,
                                        0.00013,
                                        0.0004,
                                        0.0004,
                                        None,
                                        0.0004,
                                        0.0004,
                                        0.0004,
                                        0.0004,
                                        0.0005,
                                        0.0004,
                                        0.0006,
                                        None,
                                        None,
                                        None,
                                        0.0009,
                                        None,
                                        None,
                                        0.001,
                                        None,
                                        None,
                                        0.0013,
                                        None,
                                        None,
                                        0.0015,
                                        None,
                                        None,
                                        0.0011,
                                        None,
                                        None,
                                        0.0005,
                                        None,
                                        None,
                                        None],
                 '_atom_site_fract_y': [9e-05,
                                        0.00011,
                                        0.00011,
                                        0.0003,
                                        0.0003,
                                        None,
                                        0.0003,
                                        0.0003,
                                        0.0003,
                                        0.0003,
                                        0.0004,
                                        0.0003,
                                        0.0004,
                                        None,
                                        None,
                                        None,
                                        0.0007,
                                        None,
                                        None,
                                        0.0008,
                                        None,
                                        None,
                                        0.0009,
                                        None,
                                        None,
                                        0.0014,
                                        None,
                                        None,
                                        0.001,
                                        None,
                                        None,
                                        0.0004,
                                        None,
                                        None,
                                        None],
                 '_atom_site_fract_z': [7e-05,
                                        6e-05,
                                        7e-05,
                                        0.0002,
                                        0.0002,
                                        None,
                                        0.0002,
                                        0.0002,
                                        0.0002,
                                        0.0002,
                                        0.0002,
                                        0.0002,
                                        0.0002,
                                        None,
                                        None,
                                        None,
                                        0.0005,
                                        None,
                                        None,
                                        0.0005,
                                        None,
                                        None,
                                        0.0005,
                                        None,
                                        None,
                                        0.0008,
                                        None,
                                        None,
                                        0.0005,
                                        None,
                                        None,
                                        0.0003,
                                        None,
                                        None,
                                        None],
                 '_atom_site_occupancy': [None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None,
                                          None],
                 '_atom_site_u_iso_or_equiv': [0.0003,
                                               0.0003,
                                               0.0004,
                                               0.0007,
                                               0.0007,
                                               None,
                                               0.0007,
                                               0.0009,
                                               0.0008,
                                               0.0008,
                                               0.0009,
                                               0.0008,
                                               0.001,
                                               None,
                                               None,
                                               None,
                                               0.002,
                                               None,
                                               None,
                                               0.002,
                                               None,
                                               None,
                                               0.003,
                                               None,
                                               None,
                                               0.005,
                                               None,
                                               None,
                                               0.003,
                                               None,
                                               None,
                                               0.0009,
                                               None,
                                               None,
                                               None],
                 '_atom_type_scat_dispersion_imag': [None,
                                                     None,
                                                     None,
                                                     None,
                                                     None,
                                                     None],
                 '_atom_type_scat_dispersion_real': [None,
                                                     None,
                                                     None,
                                                     None,
                                                     None,
                                                     None],
                 '_cell_angle_alpha': [None],
                 '_cell_angle_beta': [0.001],
                 '_cell_angle_gamma': [None],
                 '_cell_formula_units_z': [None],
                 '_cell_length_a': [0.0002],
                 '_cell_length_b': [0.0001],
                 '_cell_length_c': [0.0004],
                 '_cell_measurement_reflns_used': [None],
                 '_cell_measurement_temperature': ['2'],
                 '_cell_measurement_theta_max': [None],
                 '_cell_measurement_theta_min': [None],
                 '_cell_volume': [0.05],
                 '_chemical_formula_weight': [None],
                 '_diffrn_ambient_temperature': ['2'],
                 '_diffrn_radiation_wavelength': [None],
                 '_diffrn_reflns_av_r_equivalents': [None],
                 '_diffrn_reflns_av_sigmai/neti': [None],
                 '_diffrn_reflns_limit_h_max': [None],
                 '_diffrn_reflns_limit_h_min': [None],
                 '_diffrn_reflns_limit_k_max': [None],
                 '_diffrn_reflns_limit_k_min': [None],
                 '_diffrn_reflns_limit_l_max': [None],
                 '_diffrn_reflns_limit_l_min': [None],
                 '_diffrn_reflns_number': [None],
                 '_diffrn_reflns_theta_max': [None],
                 '_diffrn_reflns_theta_min': [None],
                 '_diffrn_standards_decay_%': [None],
                 '_diffrn_standards_interval_count': [None],
                 '_diffrn_standards_interval_time': [None],
                 '_diffrn_standards_number': [None],
                 '_exptl_absorpt_coefficient_mu': [None],
                 '_exptl_absorpt_correction_t_max': [None],
                 '_exptl_absorpt_correction_t_min': [None],
                 '_exptl_crystal_density_diffrn': [None],
                 '_exptl_crystal_f_000': [None],
                 '_exptl_crystal_size_max': [None],
                 '_exptl_crystal_size_mid': [None],
                 '_exptl_crystal_size_min': [None],
                 '_refine_ls_extinction_coef': [0.0077],
                 '_refine_ls_goodness_of_fit_all': [None],
                 '_refine_ls_goodness_of_fit_ref': [None],
                 '_refine_ls_number_parameters': [None],
                 '_refine_ls_number_reflns': [None],
                 '_refine_ls_number_restraints': [None],
                 '_refine_ls_r_factor_all': [None],
                 '_refine_ls_r_factor_gt': [None],
                 '_refine_ls_restrained_s_all': [None],
                 '_refine_ls_restrained_s_obs': [None],
                 '_refine_ls_shift/esd_mean': [None],
                 '_refine_ls_shift/su_max': [None],
                 '_refine_ls_wr_factor_all': [None],
                 '_refine_ls_wr_factor_ref': [None],
                 '_reflns_number_gt': [None],
                 '_reflns_number_total': [None]},
  'save_blocks': [],
  'tags': ['_audit_creation_method',
           '_chemical_name_systematic',
           '_chemical_name_common',
           '_chemical_formula_moiety',
           '_chemical_formula_structural',
           '_chemical_formula_analytical',
           '_chemical_formula_sum',
           '_chemical_formula_weight',
           '_chemical_melting_point',
           '_chemical_compound_source',
           '_atom_type_symbol',
           '_atom_type_description',
           '_atom_type_scat_dispersion_real',
           '_atom_type_scat_dispersion_imag',
           '_atom_type_scat_source',
           '_symmetry_cell_setting',
           '_symmetry_space_group_name_h-m',
           '_symmetry_equiv_pos_as_xyz',
           '_cell_length_a',
           '_cell_length_b',
           '_cell_length_c',
           '_cell_angle_alpha',
           '_cell_angle_beta',
           '_cell_angle_gamma',
           '_cell_volume',
           '_cell_formula_units_z',
           '_cell_measurement_temperature',
           '_cell_measurement_reflns_used',
           '_cell_measurement_theta_min',
           '_cell_measurement_theta_max',
           '_exptl_crystal_description',
           '_exptl_crystal_colour',
           '_exptl_crystal_size_max',
           '_exptl_crystal_size_mid',
           '_exptl_crystal_size_min',
           '_exptl_crystal_density_meas',
           '_exptl_crystal_density_diffrn',
           '_exptl_crystal_density_method',
           '_exptl_crystal_f_000',
           '_exptl_absorpt_coefficient_mu',
           '_exptl_absorpt_correction_type',
           '_exptl_absorpt_process_details',
           '_exptl_absorpt_correction_t_min',
           '_exptl_absorpt_correction_t_max',
           '_exptl_special_details',
           '_diffrn_ambient_temperature',
           '_diffrn_radiation_wavelength',
           '_diffrn_radiation_type',
           '_diffrn_radiation_source',
           '_diffrn_radiation_monochromator',
           '_diffrn_measurement_device',
           '_diffrn_measurement_method',
           '_diffrn_standards_number',
           '_diffrn_standards_interval_count',
           '_diffrn_standards_interval_time',
           '_diffrn_standards_decay_%',
           '_diffrn_reflns_number',
           '_diffrn_reflns_av_r_equivalents',
           '_diffrn_reflns_av_sigmai/neti',
           '_diffrn_reflns_limit_h_min',
           '_diffrn_reflns_limit_h_max',
           '_diffrn_reflns_limit_k_min',
           '_diffrn_reflns_limit_k_max',
           '_diffrn_reflns_limit_l_min',
           '_diffrn_reflns_limit_l_max',
           '_diffrn_reflns_theta_min',
           '_diffrn_reflns_theta_max',
           '_reflns_number_total',
           '_reflns_number_gt',
           '_reflns_threshold_expression',
           '_computing_data_collection',
           '_computing_cell_refinement',
           '_computing_data_reduction',
           '_computing_structure_solution',
           '_computing_structure_refinement',
           '_computing_molecular_graphics',
           '_computing_publication_material',
           '_refine_special_details',
           '_refine_ls_structure_factor_coef',
           '_refine_ls_matrix_type',
           '_refine_ls_weighting_scheme',
           '_atom_sites_solution_primary',
           '_atom_sites_solution_secondary',
           '_atom_sites_solution_hydrogens',
           '_refine_ls_hydrogen_treatment',
           '_refine_ls_extinction_method',
           '_refine_ls_extinction_coef',
           '_refine_ls_extinction_expression',
           '_refine_ls_number_reflns',
           '_refine_ls_number_parameters',
           '_refine_ls_number_restraints',
           '_refine_ls_r_factor_all',
           '_refine_ls_r_factor_gt',
           '_refine_ls_wr_factor_all',
           '_refine_ls_wr_factor_ref',
           '_refine_ls_goodness_of_fit_all',
           '_refine_ls_goodness_of_fit_ref',
           '_refine_ls_restrained_s_all',
           '_refine_ls_restrained_s_obs',
           '_refine_ls_shift/su_max',
           '_refine_ls_shift/esd_mean',
           '_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_thermal_displace_type',
           '_atom_site_occupancy',
           '_atom_site_calc_flag',
           '_atom_site_refinement_flags',
           '_atom_site_disorder_group',
           '_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'],
  'types': {'_atom_site_aniso_label': ['UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING'],
            '_atom_site_aniso_u_11': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_aniso_u_12': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_aniso_u_13': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_aniso_u_22': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_aniso_u_23': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_aniso_u_33': ['FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT',
                                      'FLOAT'],
            '_atom_site_calc_flag': ['UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING',
                                     'UQSTRING'],
            '_atom_site_disorder_group': ['UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING',
                                          'UQSTRING'],
            '_atom_site_fract_x': ['FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT'],
            '_atom_site_fract_y': ['FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT'],
            '_atom_site_fract_z': ['FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT',
                                   'FLOAT'],
            '_atom_site_label': ['UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING',
                                 'UQSTRING'],
            '_atom_site_occupancy': ['INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT',
                                     'INT'],
            '_atom_site_refinement_flags': ['UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING',
                                            'UQSTRING'],
            '_atom_site_thermal_displace_type': ['UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING',
                                                 'UQSTRING'],
            '_atom_site_type_symbol': ['UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING',
                                       'UQSTRING'],
            '_atom_site_u_iso_or_equiv': ['FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT',
                                          'FLOAT'],
            '_atom_sites_solution_hydrogens': ['UQSTRING'],
            '_atom_sites_solution_primary': ['UQSTRING'],
            '_atom_sites_solution_secondary': ['UQSTRING'],
            '_atom_type_description': ['SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING'],
            '_atom_type_scat_dispersion_imag': ['FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT'],
            '_atom_type_scat_dispersion_real': ['FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT',
                                                'FLOAT'],
            '_atom_type_scat_source': ['SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING',
                                       'SQSTRING'],
            '_atom_type_symbol': ['SQSTRING',
                                  'SQSTRING',
                                  'SQSTRING',
                                  'SQSTRING',
                                  'SQSTRING',
                                  'SQSTRING'],
            '_audit_creation_method': ['UQSTRING'],
            '_cell_angle_alpha': ['FLOAT'],
            '_cell_angle_beta': ['FLOAT'],
            '_cell_angle_gamma': ['FLOAT'],
            '_cell_formula_units_z': ['INT'],
            '_cell_length_a': ['FLOAT'],
            '_cell_length_b': ['FLOAT'],
            '_cell_length_c': ['FLOAT'],
            '_cell_measurement_reflns_used': ['INT'],
            '_cell_measurement_temperature': ['INT'],
            '_cell_measurement_theta_max': ['FLOAT'],
            '_cell_measurement_theta_min': ['FLOAT'],
            '_cell_volume': ['FLOAT'],
            '_chemical_compound_source': ['UQSTRING'],
            '_chemical_formula_analytical': ['UQSTRING'],
            '_chemical_formula_moiety': ['UQSTRING'],
            '_chemical_formula_structural': ['UQSTRING'],
            '_chemical_formula_sum': ['SQSTRING'],
            '_chemical_formula_weight': ['FLOAT'],
            '_chemical_melting_point': ['UQSTRING'],
            '_chemical_name_common': ['UQSTRING'],
            '_chemical_name_systematic': ['TEXTFIELD'],
            '_computing_cell_refinement': ['SQSTRING'],
            '_computing_data_collection': ['SQSTRING'],
            '_computing_data_reduction': ['SQSTRING'],
            '_computing_molecular_graphics': ['SQSTRING'],
            '_computing_publication_material': ['SQSTRING'],
            '_computing_structure_refinement': ['SQSTRING'],
            '_computing_structure_solution': ['SQSTRING'],
            '_diffrn_ambient_temperature': ['INT'],
            '_diffrn_measurement_device': ['SQSTRING'],
            '_diffrn_measurement_method': ['SQSTRING'],
            '_diffrn_radiation_monochromator': ['SQSTRING'],
            '_diffrn_radiation_source': ['SQSTRING'],
            '_diffrn_radiation_type': ['SQSTRING'],
            '_diffrn_radiation_wavelength': ['FLOAT'],
            '_diffrn_reflns_av_r_equivalents': ['FLOAT'],
            '_diffrn_reflns_av_sigmai/neti': ['FLOAT'],
            '_diffrn_reflns_limit_h_max': ['INT'],
            '_diffrn_reflns_limit_h_min': ['INT'],
            '_diffrn_reflns_limit_k_max': ['INT'],
            '_diffrn_reflns_limit_k_min': ['INT'],
            '_diffrn_reflns_limit_l_max': ['INT'],
            '_diffrn_reflns_limit_l_min': ['INT'],
            '_diffrn_reflns_number': ['INT'],
            '_diffrn_reflns_theta_max': ['FLOAT'],
            '_diffrn_reflns_theta_min': ['FLOAT'],
            '_diffrn_standards_decay_%': ['INT'],
            '_diffrn_standards_interval_count': ['INT'],
            '_diffrn_standards_interval_time': ['INT'],
            '_diffrn_standards_number': ['INT'],
            '_exptl_absorpt_coefficient_mu': ['FLOAT'],
            '_exptl_absorpt_correction_t_max': ['FLOAT'],
            '_exptl_absorpt_correction_t_min': ['FLOAT'],
            '_exptl_absorpt_correction_type': ['SQSTRING'],
            '_exptl_absorpt_process_details': ['SQSTRING'],
            '_exptl_crystal_colour': ['SQSTRING'],
            '_exptl_crystal_density_diffrn': ['FLOAT'],
            '_exptl_crystal_density_meas': ['SQSTRING'],
            '_exptl_crystal_density_method': ['UQSTRING'],
            '_exptl_crystal_description': ['SQSTRING'],
            '_exptl_crystal_f_000': ['INT'],
            '_exptl_crystal_size_max': ['FLOAT'],
            '_exptl_crystal_size_mid': ['FLOAT'],
            '_exptl_crystal_size_min': ['FLOAT'],
            '_exptl_special_details': ['TEXTFIELD'],
            '_refine_ls_extinction_coef': ['FLOAT'],
            '_refine_ls_extinction_expression': ['SQSTRING'],
            '_refine_ls_extinction_method': ['UQSTRING'],
            '_refine_ls_goodness_of_fit_all': ['FLOAT'],
            '_refine_ls_goodness_of_fit_ref': ['FLOAT'],
            '_refine_ls_hydrogen_treatment': ['UQSTRING'],
            '_refine_ls_matrix_type': ['UQSTRING'],
            '_refine_ls_number_parameters': ['INT'],
            '_refine_ls_number_reflns': ['INT'],
            '_refine_ls_number_restraints': ['INT'],
            '_refine_ls_r_factor_all': ['FLOAT'],
            '_refine_ls_r_factor_gt': ['FLOAT'],
            '_refine_ls_restrained_s_all': ['FLOAT'],
            '_refine_ls_restrained_s_obs': ['FLOAT'],
            '_refine_ls_shift/esd_mean': ['FLOAT'],
            '_refine_ls_shift/su_max': ['FLOAT'],
            '_refine_ls_structure_factor_coef': ['UQSTRING'],
            '_refine_ls_weighting_scheme': ['SQSTRING'],
            '_refine_ls_wr_factor_all': ['FLOAT'],
            '_refine_ls_wr_factor_ref': ['FLOAT'],
            '_refine_special_details': ['TEXTFIELD'],
            '_reflns_number_gt': ['INT'],
            '_reflns_number_total': ['INT'],
            '_reflns_threshold_expression': ['SQSTRING'],
            '_symmetry_cell_setting': ['UQSTRING'],
            '_symmetry_equiv_pos_as_xyz': ['SQSTRING',
                                           'SQSTRING',
                                           'SQSTRING',
                                           'SQSTRING'],
            '_symmetry_space_group_name_h-m': ['UQSTRING']},
  'values': {'_atom_site_aniso_label': ['P1',
                                        'P2',
                                        'Al1',
                                        'O1',
                                        'O2',
                                        'O3',
                                        'O4',
                                        'O5',
                                        'O6',
                                        'O7',
                                        'O8',
                                        'N1',
                                        'C1',
                                        'C2',
                                        'C3',
                                        'C4',
                                        'C5',
                                        'N2'],
             '_atom_site_aniso_u_11': ['0.0276(5)',
                                       '0.0259(5)',
                                       '0.0218(6)',
                                       '0.041(2)',
                                       '0.036(2)',
                                       '0.0279(15)',
                                       '0.042(2)',
                                       '0.036(2)',
                                       '0.055(2)',
                                       '0.060(2)',
                                       '0.045(2)',
                                       '0.067(3)',
                                       '0.080(4)',
                                       '0.073(4)',
                                       '0.097(6)',
                                       '0.169(13)',
                                       '0.099(6)',
                                       '0.041(2)'],
             '_atom_site_aniso_u_12': ['0.0016(4)',
                                       '-0.0018(4)',
                                       '0.0004(4)',
                                       '0.0047(14)',
                                       '0.0033(12)',
                                       '-0.0003(13)',
                                       '-0.019(2)',
                                       '0.0153(14)',
                                       '-0.0010(14)',
                                       '0.015(2)',
                                       '-0.0117(14)',
                                       '-0.006(2)',
                                       '0.012(3)',
                                       '-0.002(4)',
                                       '-0.056(6)',
                                       '-0.019(9)',
                                       '-0.075(5)',
                                       '-0.002(2)'],
             '_atom_site_aniso_u_13': ['0.0063(4)',
                                       '0.0019(4)',
                                       '0.0024(4)',
                                       '0.0096(12)',
                                       '0.0141(13)',
                                       '-0.0009(12)',
                                       '0.0100(14)',
                                       '-0.0034(14)',
                                       '0.022(2)',
                                       '0.0098(14)',
                                       '0.0052(13)',
                                       '0.016(2)',
                                       '0.000(4)',
                                       '0.008(3)',
                                       '0.015(4)',
                                       '-0.024(10)',
                                       '0.004(4)',
                                       '0.006(2)'],
             '_atom_site_aniso_u_22': ['0.0230(5)',
                                       '0.0418(6)',
                                       '0.0289(6)',
                                       '0.048(2)',
                                       '0.0285(15)',
                                       '0.049(2)',
                                       '0.060(2)',
                                       '0.046(2)',
                                       '0.032(2)',
                                       '0.073(2)',
                                       '0.036(2)',
                                       '0.030(2)',
                                       '0.070(4)',
                                       '0.123(7)',
                                       '0.158(10)',
                                       '0.130(10)',
                                       '0.134(7)',
                                       '0.052(2)'],
             '_atom_site_aniso_u_23': ['0.0016(4)',
                                       '-0.0034(4)',
                                       '-0.0027(4)',
                                       '-0.0020(13)',
                                       '-0.0019(13)',
                                       '-0.0117(13)',
                                       '-0.016(2)',
                                       '-0.0090(14)',
                                       '0.0116(14)',
                                       '0.0063(15)',
                                       '-0.0015(13)',
                                       '-0.003(2)',
                                       '-0.026(3)',
                                       '-0.005(4)',
                                       '-0.002(6)',
                                       '0.010(8)',
                                       '-0.007(4)',
                                       '0.012(2)'],
             '_atom_site_aniso_u_33': ['0.0341(6)',
                                       '0.0193(5)',
                                       '0.0233(6)',
                                       '0.0262(15)',
                                       '0.049(2)',
                                       '0.037(2)',
                                       '0.039(2)',
                                       '0.047(2)',
                                       '0.056(2)',
                                       '0.024(2)',
                                       '0.038(2)',
                                       '0.037(2)',
                                       '0.080(5)',
                                       '0.067(4)',
                                       '0.077(5)',
                                       '0.153(12)',
                                       '0.063(4)',
                                       '0.039(2)'],
             '_atom_site_calc_flag': ['d',
                                      'd',
                                      'd',
                                      'd',
                                      'd',
                                      'calc',
                                      'd',
                                      'd',
                                      'd',
                                      'd',
                                      'd',
                                      'd',
                                      'd',
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                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'd',
                                      'calc',
                                      'calc',
                                      'calc'],
             '_atom_site_disorder_group': ['.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
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                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.',
                                           '.'],
             '_atom_site_fract_x': ['0.55909(13)',
                                    '0.09646(13)',
                                    '0.24723(13)',
                                    '0.1684(4)',
                                    '0.6564(4)',
                                    '0.7123',
                                    '0.0882(4)',
                                    '0.1982(4)',
                                    '0.4005(4)',
                                    '0.5116(4)',
                                    '0.1067(5)',
                                    '0.6701(4)',
                                    '0.5653(6)',
                                    '0.4934',
                                    '0.5704',
                                    '0.5288',
                                    '0.7372(9)',
                                    '0.7840',
                                    '0.7258',
                                    '0.8618(10)',
                                    '0.8225',
                                    '0.9709',
                                    '0.8903(13)',
                                    '0.7912',
                                    '0.9855',
                                    '0.9232(15)',
                                    '0.8502',
                                    '0.8917',
                                    '1.1025(11)',
                                    '1.1363',
                                    '1.1062',
                                    '1.2290(5)',
                                    '1.3301',
                                    '1.2357',
                                    '1.1984'],
             '_atom_site_fract_y': ['0.78402(9)',
                                    '1.05563(11)',
                                    '0.95928(11)',
                                    '0.9724(3)',
                                    '0.7078(3)',
                                    '0.7571',
                                    '0.9116(3)',
                                    '1.1793(3)',
                                    '0.8408(3)',
                                    '0.6993(3)',
                                    '0.9814(4)',
                                    '0.8956(3)',
                                    '0.4525(4)',
                                    '0.4053',
                                    '0.5309',
                                    '0.4565',
                                    '0.3936(7)',
                                    '0.4038',
                                    '0.3028',
                                    '0.4488(8)',
                                    '0.4271',
                                    '0.4071',
                                    '0.5913(9)',
                                    '0.6290',
                                    '0.6077',
                                    '0.6711(14)',
                                    '0.6411',
                                    '0.7587',
                                    '0.6688(10)',
                                    '0.5802',
                                    '0.7081',
                                    '0.7318(4)',
                                    '0.7296',
                                    '0.6916',
                                    '0.8127'],
             '_atom_site_fract_z': ['0.02396(7)',
                                    '0.13485(6)',
                                    '-0.02995(7)',
                                    '0.0667(2)',
                                    '-0.0386(2)',
                                    '-0.0649',
                                    '-0.1048(2)',
                                    '0.1459(2)',
                                    '-0.0252(2)',
                                    '0.0927(2)',
                                    '0.2149(2)',
                                    '0.0585(2)',
                                    '0.1464(2)',
                                    '0.1133',
                                    '0.1254',
                                    '0.1972',
                                    '0.1518(5)',
                                    '0.0984',
                                    '0.1618',
                                    '0.2194(5)',
                                    '0.2732',
                                    '0.2162',
                                    '0.2175(5)',
                                    '0.2395',
                                    '0.2587',
                                    '0.1428(8)',
                                    '0.0950',
                                    '0.1534',
                                    '0.1213(5)',
                                    '0.1162',
                                    '0.0669',
                                    '0.1793(3)',
                                    '0.1586',
                                    '0.2283',
                                    '0.1863'],
             '_atom_site_label': ['P1',
                                  'P2',
                                  'Al1',
                                  'O1',
                                  'O2',
                                  'H2',
                                  'O3',
                                  'O4',
                                  'O5',
                                  'O6',
                                  'O7',
                                  'O8',
                                  'N1',
                                  'H1A',
                                  'H1B',
                                  'H1C',
                                  'C1',
                                  'H1D',
                                  'H1E',
                                  'C2',
                                  'H2A',
                                  'H2B',
                                  'C3',
                                  'H3A',
                                  'H3B',
                                  'C4',
                                  'H4A',
                                  'H4B',
                                  'C5',
                                  'H5A',
                                  'H5B',
                                  'N2',
                                  'H2C',
                                  'H2D',
                                  'H2E'],
             '_atom_site_occupancy': ['1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1',
                                      '1'],
             '_atom_site_refinement_flags': ['.',
                                             '.',
                                             '.',
                                             '.',
                                             '.',
                                             'R',
                                             '.',
                                             '.',
                                             '.',
                                             '.',
                                             '.',
                                             '.',
                                             '.',
                                             'R',
                                             'R',
                                             'R',
                                             'D',
                                             'R',
                                             'R',
                                             'D',
                                             'R',
                                             'R',
                                             'D',
                                             'R',
                                             'R',
                                             'D',
                                             'R',
                                             'R',
                                             'D',
                                             'R',
                                             'R',
                                             '.',
                                             'R',
                                             'R',
                                             'R'],
             '_atom_site_thermal_displace_type': ['Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uani',
                                                  'Uiso',
                                                  'Uiso',
                                                  'Uiso'],
             '_atom_site_type_symbol': ['P',
                                        'P',
                                        'Al',
                                        'O',
                                        'O',
                                        'H',
                                        'O',
                                        'O',
                                        'O',
                                        'O',
                                        'O',
                                        'O',
                                        'N',
                                        'H',
                                        'H',
                                        'H',
                                        'C',
                                        'H',
                                        'H',
                                        'C',
                                        'H',
                                        'H',
                                        'C',
                                        'H',
                                        'H',
                                        'C',
                                        'H',
                                        'H',
                                        'C',
                                        'H',
                                        'H',
                                        'N',
                                        'H',
                                        'H',
                                        'H'],
             '_atom_site_u_iso_or_equiv': ['0.0280(3)',
                                           '0.0290(3)',
                                           '0.0246(4)',
                                           '0.0379(7)',
                                           '0.0373(7)',
                                           '0.056',
                                           '0.0381(7)',
                                           '0.0467(9)',
                                           '0.0435(8)',
                                           '0.0466(8)',
                                           '0.0521(9)',
                                           '0.0398(8)',
                                           '0.0438(10)',
                                           '0.066',
                                           '0.066',
                                           '0.066',
                                           '0.077(2)',
                                           '0.092',
                                           '0.092',
                                           '0.088(2)',
                                           '0.105',
                                           '0.105',
                                           '0.110(3)',
                                           '0.132',
                                           '0.132',
                                           '0.153(5)',
                                           '0.184',
                                           '0.184',
                                           '0.099(3)',
                                           '0.118',
                                           '0.118',
                                           '0.0439(9)',
                                           '0.066',
                                           '0.066',
                                           '0.066'],
             '_atom_sites_solution_hydrogens': ['geom'],
             '_atom_sites_solution_primary': ['direct'],
             '_atom_sites_solution_secondary': ['difmap'],
             '_atom_type_description': ['C', 'H', 'N', 'O', 'Al', 'P'],
             '_atom_type_scat_dispersion_imag': ['0.0016',
                                                 '0.0000',
                                                 '0.0033',
                                                 '0.0060',
                                                 '0.0514',
                                                 '0.0942'],
             '_atom_type_scat_dispersion_real': ['0.0033',
                                                 '0.0000',
                                                 '0.0061',
                                                 '0.0106',
                                                 '0.0645',
                                                 '0.1023'],
             '_atom_type_scat_source': ['International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4',
                                        'International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4',
                                        'International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4',
                                        'International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4',
                                        'International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4',
                                        'International Tables Vol C Tables '
                                        '4.2.6.8 and 6.1.1.4'],
             '_atom_type_symbol': ['C', 'H', 'N', 'O', 'Al', 'P'],
             '_audit_creation_method': ['SHELXL-97'],
             '_cell_angle_alpha': ['90.00'],
             '_cell_angle_beta': ['95.1470(10)'],
             '_cell_angle_gamma': ['90.00'],
             '_cell_formula_units_z': ['4'],
             '_cell_length_a': ['7.8783(2)'],
             '_cell_length_b': ['10.46890(10)'],
             '_cell_length_c': ['16.0680(4)'],
             '_cell_measurement_reflns_used': ['5007'],
             '_cell_measurement_temperature': ['296(2)'],
             '_cell_measurement_theta_max': ['29.83'],
             '_cell_measurement_theta_min': ['2.32'],
             '_cell_volume': ['1319.90(5)'],
             '_chemical_compound_source': ['?'],
             '_chemical_formula_analytical': ['?'],
             '_chemical_formula_moiety': ['?'],
             '_chemical_formula_structural': ['?'],
             '_chemical_formula_sum': ['C5 H17 Al N2 O8 P2'],
             '_chemical_formula_weight': ['322.13'],
             '_chemical_melting_point': ['?'],
             '_chemical_name_common': ['?'],
             '_chemical_name_systematic': ['\n ?'],
             '_computing_cell_refinement': ['Siemens SMART'],
             '_computing_data_collection': ['Siemens SMART'],
             '_computing_data_reduction': ['Siemens SHELXTL'],
             '_computing_molecular_graphics': ['DIAMOND (Berger-Hoff, 1996)'],
             '_computing_publication_material': ['Siemens SHELXTL'],
             '_computing_structure_refinement': ['SHELXL-93 (Sheldrick, 1993)'],
             '_computing_structure_solution': ['SHELXS-86 (Sheldrick, 1990)'],
             '_diffrn_ambient_temperature': ['296(2)'],
             '_diffrn_measurement_device': ['Siemens SMART diffractometer'],
             '_diffrn_measurement_method': ['\\w scans'],
             '_diffrn_radiation_monochromator': ['graphite'],
             '_diffrn_radiation_source': ['fine-focus sealed tube'],
             '_diffrn_radiation_type': ['MoK\\a'],
             '_diffrn_radiation_wavelength': ['0.71073'],
             '_diffrn_reflns_av_r_equivalents': ['0.0383'],
             '_diffrn_reflns_av_sigmai/neti': ['0.0532'],
             '_diffrn_reflns_limit_h_max': ['10'],
             '_diffrn_reflns_limit_h_min': ['-10'],
             '_diffrn_reflns_limit_k_max': ['13'],
             '_diffrn_reflns_limit_k_min': ['-14'],
             '_diffrn_reflns_limit_l_max': ['9'],
             '_diffrn_reflns_limit_l_min': ['-21'],
             '_diffrn_reflns_number': ['8939'],
             '_diffrn_reflns_theta_max': ['29.83'],
             '_diffrn_reflns_theta_min': ['2.32'],
             '_diffrn_standards_decay_%': ['0'],
             '_diffrn_standards_interval_count': ['0'],
             '_diffrn_standards_interval_time': ['0'],
             '_diffrn_standards_number': ['0'],
             '_exptl_absorpt_coefficient_mu': ['0.429'],
             '_exptl_absorpt_correction_t_max': ['0.978'],
             '_exptl_absorpt_correction_t_min': ['0.844'],
             '_exptl_absorpt_correction_type': ['semi-empirical'],
             '_exptl_absorpt_process_details': ['SADABS (Sheldrick, 1996)'],
             '_exptl_crystal_colour': ['colorless'],
             '_exptl_crystal_density_diffrn': ['1.621'],
             '_exptl_crystal_density_meas': ['not measured'],
             '_exptl_crystal_density_method': ['?'],
             '_exptl_crystal_description': ['parallelepiped'],
             '_exptl_crystal_f_000': ['672'],
             '_exptl_crystal_size_max': ['0.12'],
             '_exptl_crystal_size_mid': ['0.06'],
             '_exptl_crystal_size_min': ['0.05'],
             '_exptl_special_details': ['\n'
                                        "'Blessing, Acta Cryst. (1995) A51 "
                                        "33-38'"],
             '_refine_ls_extinction_coef': ['0.0130(77)'],
             '_refine_ls_extinction_expression': ['Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^'],
             '_refine_ls_extinction_method': ['SHELXL'],
             '_refine_ls_goodness_of_fit_all': ['1.055'],
             '_refine_ls_goodness_of_fit_ref': ['1.080'],
             '_refine_ls_hydrogen_treatment': ['constr'],
             '_refine_ls_matrix_type': ['full'],
             '_refine_ls_number_parameters': ['167'],
             '_refine_ls_number_reflns': ['2521'],
             '_refine_ls_number_restraints': ['4'],
             '_refine_ls_r_factor_all': ['0.1073'],
             '_refine_ls_r_factor_gt': ['0.0584'],
             '_refine_ls_restrained_s_all': ['1.370'],
             '_refine_ls_restrained_s_obs': ['1.096'],
             '_refine_ls_shift/esd_mean': ['0.000'],
             '_refine_ls_shift/su_max': ['0.000'],
             '_refine_ls_structure_factor_coef': ['Fsqd'],
             '_refine_ls_weighting_scheme': ['calc '
                                             'w=1/[\\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] '
                                             'where P=(Fo^2^+2Fc^2^)/3'],
             '_refine_ls_wr_factor_all': ['0.2069'],
             '_refine_ls_wr_factor_ref': ['0.1362'],
             '_refine_special_details': [' Refinement on F^2^ for ALL '
                                         'reflections except for 900 with very '
                                         'negative \n'
                                         'F^2^ or flagged by the user for '
                                         'potential systematic errors. '
                                         'Weighted \n'
                                         'R-factors wR and all goodnesses of '
                                         'fit S are based on F^2^, '
                                         'conventional \n'
                                         'R-factors R are based on F, with F '
                                         'set to zero for negative F^2^. The \n'
                                         'observed criterion of F^2^ > '
                                         '2sigma(F^2^) is used only for '
                                         'calculating \n'
                                         'R-factor-obs etc. and is not '
                                         'relevant to the choice of '
                                         'reflections for \n'
                                         'refinement.  R-factors based on F^2^ '
                                         'are statistically about twice as \n'
                                         'large as those based on F, and R- '
                                         'factors based on ALL data will be '
                                         'even \n'
                                         'larger.'],
             '_reflns_number_gt': ['1901'],
             '_reflns_number_total': ['3421'],
             '_reflns_threshold_expression': ['>2sigma(I)'],
             '_symmetry_cell_setting': ['Monoclinic'],
             '_symmetry_equiv_pos_as_xyz': ['x, y, z',
                                            '-x+1/2, y+1/2, -z+1/2',
                                            '-x, -y, -z',
                                            'x-1/2, -y-1/2, z-1/2'],
             '_symmetry_space_group_name_h-m': ['P2~1~/n']}}]
22
