
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 01/05/2018'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al3 F3 H21 Mg1 Na1 O20 P2'
_chemical_formula_weight                 588.3
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/c 1'
_symmetry_space_group_name_Hall          '-P 2ycb'
_symmetry_Int_Tables_number              14

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,y+1/2,-z+1/2
 3   -x,-y,-z
 4   x,-y+1/2,z+1/2

_cell_length_a                           13.524(3)
_cell_length_b                           9.958(2)
_cell_length_c                           7.0130(10)
_cell_angle_alpha                        90
_cell_angle_beta                         97.40(3)
_cell_angle_gamma                        90
_cell_volume                             936.6(3)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.516(7)
1 0 0
0 1 0
0 0 1
2 0.484(7)
1 0 0
0 -1 0
0.4967 0 -1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.0862
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     553

_exptl_absorpt_coefficient_mu            0.556
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    2567
_diffrn_reflns_theta_min                 2.55
_diffrn_reflns_theta_max                 23.24
_diffrn_reflns_theta_full                23.24
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0464
_diffrn_reflns_av_unetI/netI             0.0413
_diffrn_reflns_limit_h_min               -14
_diffrn_reflns_limit_h_max               14
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               11
_diffrn_reflns_limit_l_min               -7
_diffrn_reflns_limit_l_max               7
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1249
_reflns_number_gt                        921
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0865
_refine_ls_wR_factor_gt                  0.0892
_refine_ls_R_factor_all                  0.1224
_refine_ls_wR_factor_ref                 0.0929
_refine_ls_goodness_of_fit_ref           3.26
_refine_ls_goodness_of_fit_gt            3.72
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1249
_refine_ls_number_parameters             129
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0423
_refine_ls_shift/su_mean                 0.0065
_refine_diff_density_max                 1.08
_refine_diff_density_min                 -0.95
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               4600(1300)
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 F    0.0171  0.0103
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Na   0.0362  0.0249
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Na Na 0 1 0 Uiso 0.082(3) 2 1 d . . .
  Mg1 Mg 0.4397(5) 0.4055(7) 0.6085(14) Uani 0.035(2) 4 0.5 d . . .
  Al1 Al 0 0.5 0 Uani 0.0202(12) 2 1 d . . .
  Al2 Al 0.12920(19) 0.7504(3) 0.7911(8) Uani 0.0183(8) 4 1 d . . .
  P1 P 0.22773(19) 0.5326(2) 0.0517(5) Uani 0.0237(8) 4 1 d . . .
  O1 O 0.3188(5) 0.4423(6) 0.0693(14) Uani 0.031(2) 4 1 d . . .
  O2 O 0.1347(5) 0.4480(5) 0.0270(11) Uani 0.027(2) 4 1 d . . .
  O3 O 0.2293(6) 0.6239(8) 0.2277(9) Uani 0.024(3) 4 1 d . . .
  O4 O 0.2285(7) 0.6236(8) 0.8678(10) Uani 0.032(3) 4 1 d . . .
  Oh1 O 0.1276(4) 0.8181(5) 0.0283(10) Uani 0.0130(17) 4 1 d . . .
  Oh2 O -0.0274(6) 0.3721(6) 0.1827(9) Uani 0.020(2) 4 1 d . . .
  Oh3 O 0.0267(6) 0.6248(7) 0.1962(8) Uani 0.017(2) 4 1 d . . .
  Ow1 O 0.1270(8) 1.1639(9) 0.0251(18) Uiso 0.076(3) 4 1 d . . .
  Ow2 O 0.3087(9) 0.4988(10) 0.577(2) Uiso 0.058(4) 4 0.81(2) d . . .
  Ow3 O 0.5697(9) 0.2643(14) 0.653(3) Uiso 0.080(5) 4 0.81(2) d . . .
  Ow4 O 0.4780(12) 0.5171(14) 0.882(3) Uiso 0.042(4) 4 0.5 d . . .
  Ow5 O 0.3869(12) 0.2841(16) 0.370(3) Uiso 0.041(4) 4 0.5 d . . .
  Ow6 O 0.3626(14) 0.2813(17) 0.779(2) Uiso 0.037(5) 4 0.5 d . . .
  Ow7 O 0.4954(17) 0.477(2) 0.557(2) Uiso 0.056(6) 4 0.5 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Na Al1 . . 4.979(2) ?
  Na Al1 . 1_565 4.979(2) ?
  Na Al1 . 2_554 3.5065(10) ?
  Na Al1 . 2_555 3.5065(10) ?
  Na Al2 . 1_554 3.469(4) ?
  Na Al2 . 2_555 3.538(4) ?
  Na Al2 . 3_576 3.469(4) ?
  Na Al2 . 4_564 3.538(4) ?
  Na Oh1 . . 2.491(5) ?
  Na Oh1 . 3_575 2.491(5) ?
  Na Oh2 . 2_555 2.549(6) ?
  Na Oh2 . 4_564 2.549(6) ?
  Na Oh3 . 2_555 2.532(6) ?
  Na Oh3 . 4_564 2.532(6) ?
  Na Ow1 . . 2.359(10) ?
  Na Ow1 . 3_575 2.359(10) ?
  Mg1 Mg1 . 3_666 3.026(12) ?
  Mg1 Mg1 . 4_554 4.678(13) ?
  Mg1 Mg1 . 4_555 4.678(13) ?
  Mg1 Ow2 . . 1.989(13) ?
  Mg1 Ow3 . . 2.241(15) ?
  Mg1 Ow4 . . 2.22(2) ?
  Mg1 Ow5 . . 2.11(2) ?
  Mg1 Ow5 . 4_555 2.79(2) ?
  Mg1 Ow6 . . 2.09(2) ?
  Mg1 Ow7 . . 1.13(2) ?
  Mg1 Ow7 . 3_666 1.94(2) ?
  Al1 Al2 . 1_554 3.475(4) ?
  Al1 Al2 . 2_545 3.533(4) ?
  Al1 Al2 . 3_566 3.475(4) ?
  Al1 Al2 . 4_564 3.533(4) ?
  Al1 P1 . . 3.072(3) ?
  Al1 P1 . 3_565 3.072(3) ?
  Al1 O2 . . 1.880(7) ?
  Al1 O2 . 3_565 1.880(7) ?
  Al1 Oh2 . . 1.877(7) ?
  Al1 Oh2 . 3_565 1.877(7) ?
  Al1 Oh3 . . 1.855(6) ?
  Al1 Oh3 . 3_565 1.855(6) ?
  Al2 Al2 . 4_564 3.507(8) ?
  Al2 Al2 . 4_565 3.507(8) ?
  Al2 P1 . 1_556 3.031(5) ?
  Al2 P1 . 4_565 3.137(5) ?
  Al2 O3 . 4_565 1.937(9) ?
  Al2 O4 . . 1.871(9) ?
  Al2 Oh1 . 1_556 1.798(8) ?
  Al2 Oh1 . 4_565 1.963(8) ?
  Al2 Oh2 . 3_566 1.866(8) ?
  Al2 Oh3 . 4_565 1.916(8) ?
  P1 O1 . . 1.518(7) ?
  P1 O2 . . 1.506(7) ?
  P1 O3 . . 1.531(8) ?
  P1 O4 . 1_554 1.577(8) ?
  Ow4 Ow4 . 3_667 1.72(3) ?
  Ow5 Ow6 . 4_554 0.94(2) ?
  Ow7 Ow7 . 3_666 0.95(3) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



