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

_audit_creation_method                   'Jana2006 Version : 29/01/2020'


# 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                    'Al2 Cu3 H10 O15 S1'
_chemical_formula_weight                 526.7
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
_symmetry_Int_Tables_number              2

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,-z

_cell_length_a                           6.002(3)
_cell_length_b                           10.54(3)
_cell_length_c                           11.249(8)
_cell_angle_alpha                        72.14(17)
_cell_angle_beta                         81.6(6)
_cell_angle_gamma                        86.1(8)
_cell_volume                             670(2)

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
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            35888
_cell_measurement_theta_min              0.07
_cell_measurement_theta_max              1.08
_cell_measurement_temperature            100
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.6117
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     518

_exptl_absorpt_coefficient_mu            0
_exptl_crystal_description               'plate shaped crystal'
_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              100
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   electron
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.0251
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               'FEI Tecnai 02'
_diffrn_measurement_device_type          'Transmission Electron Microscope'
_diffrn_detector                         'Olympus SIS Veleta'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    35888
_diffrn_reflns_theta_min                 0.07
_diffrn_reflns_theta_max                 1.08
_diffrn_reflns_theta_full                1.08
_diffrn_measured_fraction_theta_max      0.58
_diffrn_measured_fraction_theta_full     0.58
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_unetI/netI             0.2108
_diffrn_reflns_limit_h_min               -9
_diffrn_reflns_limit_h_max               9
_diffrn_reflns_limit_k_min               -15
_diffrn_reflns_limit_k_max               15
_diffrn_reflns_limit_l_min               -16
_diffrn_reflns_limit_l_max               16
_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                  electron

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     31007
_reflns_number_gt                        6401
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.1304
_refine_ls_wR_factor_gt                  0.1316
_refine_ls_R_factor_all                  0.3547
_refine_ls_wR_factor_ref                 0.1423
_refine_ls_goodness_of_fit_ref           2.48
_refine_ls_goodness_of_fit_gt            0.00
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 31007
_refine_ls_number_parameters             448
_refine_ls_number_restraints             52
_refine_ls_number_constraints            30
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'refall'
_refine_ls_shift/su_max                  0.0489
_refine_ls_shift/su_mean                 0.0032
_refine_diff_density_max                 3.75
_refine_diff_density_min                 -3.40
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_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_source
 Al  International_Tables_Vol_C
 Cu  International_Tables_Vol_C
 H   International_Tables_Vol_C
 O   International_Tables_Vol_C
 S   International_Tables_Vol_C

_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
S1_1 . O6_1 . 1.65 0.004
S1_1 . O7_1 . 1.65 0.004
S1_1 . O8_2 1_455 1.65 0.004
S1_1 . O8b_1 . 1.65 0.004
S1_2 . O6_2 . 1.65 0.004
S1_2 . O7_2 . 1.65 0.004
S1_2 . O8_1 . 1.65 0.004
S1_2 . O8b_2 . 1.65 0.004
Al1_1 . O1_2 . 1.95 0.003
Al1_1 . O2_1 . 1.95 0.003
Al1_1 . O2_2 . 1.95 0.003
Al1_1 . O3_1 . 1.95 0.003
Al1_1 . O3_2 . 1.95 0.003
Al1_1 . O4_1 1_545 1.95 0.003
Al1_2 . O1_1 1_655 1.95 0.003
Al1_2 . O2_1 1_655 1.95 0.003
Al1_2 . O2_2 . 1.95 0.003
Al1_2 . O3_1 1_655 1.95 0.003
Al1_2 . O3_2 . 1.95 0.003
Al1_2 . O4_2 1_545 1.95 0.003
Cu2_1 . O1_1 . 2 0.004
Cu2_1 . O1_2 . 2 0.004
Cu2_1 . O5_1 . 2 0.004
Cu2_1 . O5_2 1_455 2 0.004
Cu2_2 . O1_1 1_655 2 0.004
Cu2_2 . O1_2 . 2 0.004
Cu2_2 . O5_1 . 2 0.004
Cu2_2 . O5_2 . 2 0.004
O1_1 . H1o1_1 . 1.02 0.003
O1_2 . H1o1_2 . 1.02 0.003
O2_1 . H1o2_1 . 1.02 0.003
O2_2 . H1o2_2 . 1.02 0.003
O3_1 . H1o3_1 . 1.02 0.003
O3_2 . H1o3_2 . 1.02 0.003
O4_1 . H1o4_1 . 1.02 0.003
O4_2 . H1o4_2 . 1.02 0.003
O5_1 . H1o5_1 . 1.02 0.003
O5_2 . H1o5_2 . 1.02 0.003
O7_2 . O8_2 . 2.65 0.004
O7_2 . O6_2 . 2.65 0.004
O8_2 . O8b_1 1_655 2.65 0.004
O6_1 . O8b_1 . 2.65 0.004
O7_2 . O8_1 . 2.65 0.004
O7_2 . O8b_2 . 2.65 0.004
O8_1 . O8b_2 . 2.65 0.004
O7_1 . H1o1_2 . 1.95 0.004
O8b_1 . H1o5_2 2_666 1.95 0.004
O7_2 . H1o2_1 2_665 1.85 0.004
O7_2 . H1o1_1 1_655 2.25 0.003
O2_1 . O3_1 . 2.75 0.005
O4_1 . O4_1 2_675 2.75 0.005
O2_2 . O3_2 . 2.75 0.005

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

# 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
  Cu1 Cu 0.2554(3) 0.9901(3) 0.0025(2) Uiso 0.0063(3) 2 1 d . . .
  Cu2_1 Cu 0.1177(3) 0.2528(3) 0.3938(2) Uiso 0.0139(2) 2 1 d . . .
  Cu2_2 Cu 0.6079(3) 0.2485(3) 0.3964(2) Uiso 0.0139(2) 2 1 d . . .
  Al1_1 Al 0.4334(4) 0.1245(4) 0.1994(3) Uiso 0.0057(3) 2 1 d . . .
  Al1_2 Al 0.9310(4) 0.1200(4) 0.1989(3) Uiso 0.0057(3) 2 1 d . . .
  S1_1 S 0.1920(15) 0.6043(10) 0.2615(8) Uiso 0.0329(8) 2 0.290(2) d . . .
  S1_2 S 0.6722(6) 0.6210(6) 0.2559(4) Uiso 0.0329(8) 2 0.710(2) d . . .
  O1_1 O -0.1024(7) 0.2759(7) 0.2627(5) Uiso 0.0198(5) 2 1 d . . .
  O1_2 O 0.3918(7) 0.2836(6) 0.2604(5) Uiso 0.0198(5) 2 1 d . . .
  O2_1 O 0.2005(6) 0.1873(6) 0.0812(4) Uiso 0.0137(5) 2 1 d . . .
  O2_2 O 0.7058(6) 0.2018(6) 0.0807(4) Uiso 0.0137(5) 2 1 d . . .
  O3_1 O 0.1582(6) 0.0544(6) 0.3137(4) Uiso 0.0125(5) 2 1 d . . .
  O3_2 O 0.6614(6) 0.0416(6) 0.3086(4) Uiso 0.0125(5) 2 1 d . . .
  O4_1 O 0.4651(7) 0.9699(6) 0.1248(4) Uiso 0.0123(5) 2 1 d . . .
  O4_2 O 0.9692(8) 0.9630(6) 0.1331(5) Uiso 0.0123(5) 2 1 d . . .
  O5_1 O 0.3273(7) 0.1909(7) 0.5173(4) Uiso 0.0206(6) 2 1 d . . .
  O5_2 O 0.8378(6) 0.2135(7) 0.5211(5) Uiso 0.0206(6) 2 1 d . . .
  O6_1 O 0.1411(8) 0.4810(8) 0.3973(6) Uiso 0.0389(9) 2 1 d . . .
  O6_2 O 0.6297(9) 0.4808(7) 0.3714(5) Uiso 0.0389(9) 2 1 d . . .
  O7_1 O 0.256(3) 0.5562(16) 0.1296(13) Uiso 0.0331(14) 2 0.290(2) d . . .
  O7_2 O 0.7693(10) 0.5774(8) 0.1315(6) Uiso 0.0331(14) 2 0.710(2) d . . .
  O8_1 O 0.4367(8) 0.7059(9) 0.2265(7) Uiso 0.0230(10) 2 0.710(2) d . . .
  O8_2 O 0.9651(18) 0.7049(17) 0.2507(16) Uiso 0.0230(10) 2 0.290(2) d . . .
  O8b_1 O 0.3830(15) 0.6938(13) 0.2840(12) Uiso 0.0230(10) 2 0.290(2) d . . .
  O8b_2 O 0.8392(9) 0.7071(9) 0.2848(7) Uiso 0.0230(10) 2 0.710(2) d . . .
  H1o1_1 H -0.067(3) 0.3701(10) 0.1966(16) Uiso 0.0297 2 1 d . . .
  H1o1_2 H 0.356(3) 0.3691(15) 0.1886(16) Uiso 0.0297 2 1 d . . .
  H1o2_1 H 0.207(4) 0.2879(11) 0.0260(15) Uiso 0.0206 2 1 d . . .
  H1o2_2 H 0.742(4) 0.2911(14) 0.0103(16) Uiso 0.0206 2 1 d . . .
  H1o3_1 H 0.111(3) -0.0429(11) 0.3571(18) Uiso 0.0187 2 1 d . . .
  H1o3_2 H 0.670(3) -0.0367(16) 0.3887(13) Uiso 0.0187 2 1 d . . .
  H1o4_1 H 0.483(4) 0.8676(10) 0.1616(18) Uiso 0.0184 2 1 d . . .
  H1o4_2 H 0.977(4) 0.8684(13) 0.1956(16) Uiso 0.0184 2 1 d . . .
  H1o5_1 H 0.251(3) 0.240(3) 0.581(3) Uiso 0.0308 2 1 d . . .
  H1o5_2 H 0.845(3) 0.249(4) 0.596(2) Uiso 0.0308 2 1 d . . .


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

# 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
  Cu1 O2_1 . 1_565 2.483(14) ?
  Cu1 O2_2 . 2_665 2.460(13) ?
  Cu1 O4_1 . . 1.952(14) ?
  Cu1 O4_1 . 2_675 2.016(19) ?
  Cu1 O4_2 . 1_455 2.064(19) ?
  Cu1 O4_2 . 2_675 2.108(17) ?
  Cu1 H1o4_1 . . 2.41(3) ?
  Cu1 H1o4_1 . 2_675 2.43(3) ?
  Cu2_1 O1_1 . . 2.071(15) ?
  Cu2_1 O1_2 . . 2.028(19) ?
  Cu2_1 O3_1 . . 2.503(13) ?
  Cu2_1 O5_1 . . 1.945(17) ?
  Cu2_1 O5_2 . 1_455 2.017(19) ?
  Cu2_1 O6_1 . . 2.432(17) ?
  Cu2_1 H1o5_1 . . 2.32(3) ?
  Cu2_1 H1o1_2 . . 2.53(3) ?
  Cu2_2 O1_1 . 1_655 2.10(2) ?
  Cu2_2 O1_2 . . 2.081(16) ?
  Cu2_2 O5_1 . . 2.00(2) ?
  Cu2_2 O5_2 . . 2.047(16) ?
  Cu2_2 O6_2 . . 2.388(17) ?
  Al1_1 O1_2 . . 1.986(13) ?
  Al1_1 O2_1 . . 2.009(17) ?
  Al1_1 O2_2 . . 2.00(2) ?
  Al1_1 O3_1 . . 1.97(2) ?
  Al1_1 O3_2 . . 1.954(18) ?
  Al1_1 O4_1 . 1_545 2.036(12) ?
  Al1_2 O1_1 . 1_655 1.973(12) ?
  Al1_2 O2_1 . 1_655 1.96(2) ?
  Al1_2 O2_2 . . 2.001(18) ?
  Al1_2 O3_1 . 1_655 1.961(17) ?
  Al1_2 O3_2 . . 1.95(2) ?
  Al1_2 O4_2 . 1_545 1.997(12) ?
  Al1_2 H1o3_1 . 1_655 2.39(3) ?
  S1_1 O6_1 . . 1.678(14) ?
  S1_1 O7_1 . . 1.70(2) ?
  S1_1 O8_1 . . 1.80(2) ?
  S1_1 O8_2 . 1_455 1.66(2) ?
  S1_1 O8b_1 . . 1.63(2) ?
  S1_1 O8b_2 . 1_455 2.33(2) ?
  S1_1 H1o5_2 . 2_666 2.53(4) ?
  S1_2 O6_2 . . 1.647(13) ?
  S1_2 O7_2 . . 1.622(12) ?
  S1_2 O8_1 . . 1.640(17) ?
  S1_2 O8_2 . . 2.01(2) ?
  S1_2 O8b_1 . . 1.873(18) ?
  S1_2 O8b_2 . . 1.527(16) ?
  O1_1 H1o1_1 . . 1.055(14) ?
  O1_2 H1o1_2 . . 1.043(17) ?
  O2_1 O3_1 . . 2.544(11) ?
  O2_1 H1o2_1 . . 1.051(13) ?
  O2_2 H1o2_2 . . 1.039(16) ?
  O3_1 H1o3_1 . . 1.030(16) ?
  O3_2 H1o3_2 . . 1.023(15) ?
  O4_1 H1o4_1 . . 1.033(13) ?
  O4_2 H1o4_2 . . 1.032(15) ?
  O5_1 H1o5_1 . . 1.04(3) ?
  O5_1 H1o3_2 . 2_656 1.645(18) ?
  O5_2 H1o5_2 . . 1.03(3) ?
  O5_2 H1o3_1 . 2_656 1.935(19) ?
  O7_1 O8_1 . . 2.55(3) ?
  O7_1 H1o1_2 . . 1.96(3) ?
  O7_1 H1o2_2 . 2_665 1.87(2) ?
  O7_2 H1o2_1 . 2_665 1.894(17) ?
  O7_2 H1o1_1 . 1_655 2.28(3) ?
  O8_1 O8b_1 . . 0.658(15) ?
  O8_1 H1o4_1 . . 1.660(18) ?
  O8_2 O8b_2 . . 0.798(14) ?
  O8_2 H1o5_2 . 2_766 2.38(4) ?
  O8_2 H1o5_1 . 2_666 2.34(4) ?
  O8_2 H1o4_2 . . 1.64(2) ?
  O8b_1 H1o5_2 . 2_666 1.98(3) ?
  O8b_1 H1o4_1 . . 1.99(2) ?
  O8b_2 H1o5_1 . 2_666 1.77(4) ?
  O8b_2 H1o4_2 . . 1.87(2) ?
  H1o5_2 H1o5_1 . 1_655 2.41(2) ?
  H1o5_2 H1o3_1 . 2_656 2.08(4) ?
  H1o5_1 H1o3_2 . 2_656 2.09(4) ?
  H1o2_1 H1o1_2 . . 2.53(3) ?
  H1o1_2 H1o1_1 . . 2.53(3) ?
  H1o3_1 H1o4_2 . 1_445 2.53(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
  O2_1 Cu1 O2_2 1_565 . 2_665 177.3(4) ?
  O2_1 Cu1 O4_1 1_565 . . 72.5(6) ?
  O2_1 Cu1 O4_1 1_565 . 2_675 104.2(7) ?
  O2_1 Cu1 O4_2 1_565 . 1_455 71.8(6) ?
  O2_1 Cu1 O4_2 1_565 . 2_675 101.2(5) ?
  O2_1 Cu1 H1o4_1 1_565 . . 94.3(6) ?
  O2_1 Cu1 H1o4_1 1_565 . 2_675 83.6(6) ?
  O2_2 Cu1 O4_1 2_665 . . 110.2(6) ?
  O2_2 Cu1 O4_1 2_665 . 2_675 76.7(6) ?
  O2_2 Cu1 O4_2 2_665 . 1_455 107.3(6) ?
  O2_2 Cu1 O4_2 2_665 . 2_675 76.1(5) ?
  O2_2 Cu1 H1o4_1 2_665 . . 88.3(6) ?
  O2_2 Cu1 H1o4_1 2_665 . 2_675 96.7(6) ?
  O4_1 Cu1 O4_1 . . 2_675 84.0(5) ?
  O4_1 Cu1 O4_2 . . 1_455 95.3(5) ?
  O4_1 Cu1 O4_2 . . 2_675 173.0(5) ?
  O4_1 Cu1 H1o4_1 . . . 24.7(6) ?
  O4_1 Cu1 H1o4_1 . . 2_675 90.6(8) ?
  O4_1 Cu1 O4_2 2_675 . 1_455 175.9(6) ?
  O4_1 Cu1 O4_2 2_675 . 2_675 94.8(5) ?
  O4_1 Cu1 H1o4_1 2_675 . . 89.7(7) ?
  O4_1 Cu1 H1o4_1 2_675 . 2_675 24.7(7) ?
  O4_2 Cu1 O4_2 1_455 . 2_675 85.4(5) ?
  O4_2 Cu1 H1o4_1 1_455 . . 91.4(8) ?
  O4_2 Cu1 H1o4_1 1_455 . 2_675 151.5(7) ?
  O4_2 Cu1 H1o4_1 2_675 . . 162.2(6) ?
  O4_2 Cu1 H1o4_1 2_675 . 2_675 85.7(8) ?
  H1o4_1 Cu1 H1o4_1 . . 2_675 104.9(9) ?
  O1_1 Cu2_1 O1_2 . . . 92.8(5) ?
  O1_1 Cu2_1 O3_1 . . . 71.0(6) ?
  O1_1 Cu2_1 O5_1 . . . 167.6(5) ?
  O1_1 Cu2_1 O5_2 . . 1_455 84.6(5) ?
  O1_1 Cu2_1 O6_1 . . . 101.4(6) ?
  O1_1 Cu2_1 H1o5_1 . . . 160.5(7) ?
  O1_1 Cu2_1 H1o1_2 . . . 77.5(7) ?
  O1_2 Cu2_1 O3_1 . . . 73.5(6) ?
  O1_2 Cu2_1 O5_1 . . . 86.8(5) ?
  O1_2 Cu2_1 O5_2 . . 1_455 176.1(5) ?
  O1_2 Cu2_1 O6_1 . . . 88.8(7) ?
  O1_2 Cu2_1 H1o5_1 . . . 105.8(7) ?
  O1_2 Cu2_1 H1o1_2 . . . 23.3(7) ?
  O3_1 Cu2_1 O5_1 . . . 97.1(6) ?
  O3_1 Cu2_1 O5_2 . . 1_455 103.0(7) ?
  O3_1 Cu2_1 O6_1 . . . 160.0(3) ?
  O3_1 Cu2_1 H1o5_1 . . . 119.6(9) ?
  O3_1 Cu2_1 H1o1_2 . . . 85.0(6) ?
  O5_1 Cu2_1 O5_2 . . 1_455 95.2(6) ?
  O5_1 Cu2_1 O6_1 . . . 91.0(6) ?
  O5_1 Cu2_1 H1o5_1 . . . 26.4(8) ?
  O5_1 Cu2_1 H1o1_2 . . . 105.5(7) ?
  O5_2 Cu2_1 O6_1 1_455 . . 94.5(7) ?
  O5_2 Cu2_1 H1o5_1 1_455 . . 77.1(7) ?
  O5_2 Cu2_1 H1o1_2 1_455 . . 156.8(8) ?
  O6_1 Cu2_1 H1o5_1 . . . 73.7(9) ?
  O6_1 Cu2_1 H1o1_2 . . . 75.1(6) ?
  H1o5_1 Cu2_1 H1o1_2 . . . 118.1(9) ?
  O1_1 Cu2_2 O1_2 1_655 . . 93.1(5) ?
  O1_1 Cu2_2 O5_1 1_655 . . 169.5(6) ?
  O1_1 Cu2_2 O5_2 1_655 . . 83.1(5) ?
  O1_1 Cu2_2 O6_2 1_655 . . 85.5(7) ?
  O1_2 Cu2_2 O5_1 . . . 83.8(5) ?
  O1_2 Cu2_2 O5_2 . . . 176.2(5) ?
  O1_2 Cu2_2 O6_2 . . . 92.3(6) ?
  O5_1 Cu2_2 O5_2 . . . 99.7(5) ?
  O5_1 Cu2_2 O6_2 . . . 104.6(7) ?
  O5_2 Cu2_2 O6_2 . . . 88.1(6) ?
  O1_2 Al1_1 O2_1 . . . 93.7(6) ?
  O1_2 Al1_1 O2_2 . . . 91.3(7) ?
  O1_2 Al1_1 O3_1 . . . 87.5(7) ?
  O1_2 Al1_1 O3_2 . . . 93.7(6) ?
  O1_2 Al1_1 O4_1 . . 1_545 175.6(3) ?
  O2_1 Al1_1 O2_2 . . . 98.9(6) ?
  O2_1 Al1_1 O3_1 . . . 79.4(6) ?
  O2_1 Al1_1 O3_2 . . . 172.5(5) ?
  O2_1 Al1_1 O4_1 . . 1_545 82.1(6) ?
  O2_2 Al1_1 O3_1 . . . 177.9(7) ?
  O2_2 Al1_1 O3_2 . . . 81.8(6) ?
  O2_2 Al1_1 O4_1 . . 1_545 87.9(6) ?
  O3_1 Al1_1 O3_2 . . . 100.0(6) ?
  O3_1 Al1_1 O4_1 . . 1_545 93.3(6) ?
  O3_2 Al1_1 O4_1 . . 1_545 90.5(6) ?
  O1_1 Al1_2 O2_1 1_655 . 1_655 93.5(7) ?
  O1_1 Al1_2 O2_2 1_655 . . 90.2(6) ?
  O1_1 Al1_2 O3_1 1_655 . 1_655 85.8(6) ?
  O1_1 Al1_2 O3_2 1_655 . . 91.2(7) ?
  O1_1 Al1_2 O4_2 1_655 . 1_545 179.2(5) ?
  O1_1 Al1_2 H1o3_1 1_655 . 1_655 102.7(6) ?
  O2_1 Al1_2 O2_2 1_655 . . 97.0(6) ?
  O2_1 Al1_2 O3_1 1_655 . 1_655 81.0(6) ?
  O2_1 Al1_2 O3_2 1_655 . . 175.1(5) ?
  O2_1 Al1_2 O4_2 1_655 . 1_545 85.7(6) ?
  O2_1 Al1_2 H1o3_1 1_655 . 1_655 98.2(8) ?
  O2_2 Al1_2 O3_1 . . 1_655 175.4(6) ?
  O2_2 Al1_2 O3_2 . . . 81.9(6) ?
  O2_2 Al1_2 O4_2 . . 1_545 90.1(6) ?
  O2_2 Al1_2 H1o3_1 . . 1_655 159.4(7) ?
  O3_1 Al1_2 O3_2 1_655 . . 100.4(6) ?
  O3_1 Al1_2 O4_2 1_655 . 1_545 93.9(6) ?
  O3_1 Al1_2 H1o3_1 1_655 . 1_655 25.0(7) ?
  O3_2 Al1_2 O4_2 . . 1_545 89.6(7) ?
  O3_2 Al1_2 H1o3_1 . . 1_655 81.8(8) ?
  O4_2 Al1_2 H1o3_1 1_545 . 1_655 77.3(6) ?
  O6_1 S1_1 O7_1 . . . 115.9(9) ?
  O6_1 S1_1 O8_1 . . . 121.7(9) ?
  O6_1 S1_1 O8_2 . . 1_455 106.7(10) ?
  O6_1 S1_1 O8b_1 . . . 105.4(9) ?
  O6_1 S1_1 O8b_2 . . 1_455 94.1(9) ?
  O6_1 S1_1 H1o5_2 . . 2_666 83.7(8) ?
  O7_1 S1_1 O8_1 . . . 93.4(9) ?
  O7_1 S1_1 O8_2 . . 1_455 110.4(11) ?
  O7_1 S1_1 O8b_1 . . . 114.2(10) ?
  O7_1 S1_1 O8b_2 . . 1_455 115.7(9) ?
  O7_1 S1_1 H1o5_2 . . 2_666 159.7(10) ?
  O8_1 S1_1 O8_2 . . 1_455 108.0(10) ?
  O8_1 S1_1 O8b_1 . . . 21.3(6) ?
  O8_1 S1_1 O8b_2 . . 1_455 118.0(9) ?
  O8_1 S1_1 H1o5_2 . . 2_666 70.4(8) ?
  O8_2 S1_1 O8b_1 1_455 . . 103.3(11) ?
  O8_2 S1_1 O8b_2 1_455 . 1_455 12.8(8) ?
  O8_2 S1_1 H1o5_2 1_455 . 2_666 65.6(10) ?
  O8b_1 S1_1 O8b_2 . . 1_455 109.5(9) ?
  O8b_1 S1_1 H1o5_2 . . 2_666 51.5(8) ?
  O8b_2 S1_1 H1o5_2 1_455 . 2_666 65.1(8) ?
  O6_2 S1_2 O7_2 . . . 105.7(6) ?
  O6_2 S1_2 O8_1 . . . 112.1(8) ?
  O6_2 S1_2 O8_2 . . . 113.3(9) ?
  O6_2 S1_2 O8b_1 . . . 95.6(9) ?
  O6_2 S1_2 O8b_2 . . . 110.9(7) ?
  O7_2 S1_2 O8_1 . . . 106.8(7) ?
  O7_2 S1_2 O8_2 . . . 91.0(8) ?
  O7_2 S1_2 O8b_1 . . . 124.3(8) ?
  O7_2 S1_2 O8b_2 . . . 111.2(6) ?
  O8_1 S1_2 O8_2 . . . 123.8(9) ?
  O8_1 S1_2 O8b_1 . . . 20.2(7) ?
  O8_1 S1_2 O8b_2 . . . 110.0(8) ?
  O8_2 S1_2 O8b_1 . . . 126.5(9) ?
  O8_2 S1_2 O8b_2 . . . 21.0(8) ?
  O8b_1 S1_2 O8b_2 . . . 107.7(8) ?
  Cu2_1 O1_1 Cu2_2 . . 1_455 94.4(5) ?
  Cu2_1 O1_1 Al1_2 . . 1_455 109.0(6) ?
  Cu2_1 O1_1 H1o1_1 . . . 105.1(13) ?
  Cu2_2 O1_1 Al1_2 1_455 . 1_455 107.3(7) ?
  Cu2_2 O1_1 H1o1_1 1_455 . . 120.7(12) ?
  Al1_2 O1_1 H1o1_1 1_455 . . 117.3(11) ?
  Cu2_1 O1_2 Cu2_2 . . . 91.5(5) ?
  Cu2_1 O1_2 Al1_1 . . . 107.3(7) ?
  Cu2_1 O1_2 H1o1_2 . . . 106.6(13) ?
  Cu2_2 O1_2 Al1_1 . . . 104.6(6) ?
  Cu2_2 O1_2 H1o1_2 . . . 131.9(14) ?
  Al1_1 O1_2 H1o1_2 . . . 111.3(12) ?
  Cu1 O2_1 Al1_1 1_545 . . 93.9(6) ?
  Cu1 O2_1 Al1_2 1_545 . 1_455 94.6(7) ?
  Cu1 O2_1 O3_1 1_545 . . 95.5(3) ?
  Cu1 O2_1 H1o2_1 1_545 . . 126.4(10) ?
  Al1_1 O2_1 Al1_2 . . 1_455 99.2(6) ?
  Al1_1 O2_1 O3_1 . . . 49.6(6) ?
  Al1_1 O2_1 H1o2_1 . . . 116.2(14) ?
  Al1_2 O2_1 O3_1 1_455 . . 49.6(6) ?
  Al1_2 O2_1 H1o2_1 1_455 . . 120.3(13) ?
  O3_1 O2_1 H1o2_1 . . . 137.9(10) ?
  Cu1 O2_2 Al1_1 2_665 . . 91.1(6) ?
  Cu1 O2_2 Al1_2 2_665 . . 91.2(6) ?
  Cu1 O2_2 H1o2_2 2_665 . . 112.1(11) ?
  Al1_1 O2_2 Al1_2 . . . 96.5(6) ?
  Al1_1 O2_2 H1o2_2 . . . 135.4(14) ?
  Al1_2 O2_2 H1o2_2 . . . 119.4(14) ?
  Cu2_1 O3_1 Al1_1 . . . 91.7(7) ?
  Cu2_1 O3_1 Al1_2 . . 1_455 94.3(6) ?
  Cu2_1 O3_1 O2_1 . . . 95.8(3) ?
  Cu2_1 O3_1 H1o3_1 . . . 130.7(12) ?
  Al1_1 O3_1 Al1_2 . . 1_455 100.3(6) ?
  Al1_1 O3_1 O2_1 . . . 50.9(6) ?
  Al1_1 O3_1 H1o3_1 . . . 129.6(13) ?
  Al1_2 O3_1 O2_1 1_455 . . 49.4(6) ?
  Al1_2 O3_1 H1o3_1 1_455 . . 101.6(14) ?
  O2_1 O3_1 H1o3_1 . . . 129.6(13) ?
  Al1_1 O3_2 Al1_2 . . . 99.7(6) ?
  Al1_1 O3_2 H1o3_2 . . . 136.6(13) ?
  Al1_2 O3_2 H1o3_2 . . . 122.0(13) ?
  Cu1 O4_1 Cu1 . . 2_675 96.0(5) ?
  Cu1 O4_1 Al1_1 . . 1_565 111.5(6) ?
  Cu1 O4_1 H1o4_1 . . . 103.0(14) ?
  Cu1 O4_1 Al1_1 2_675 . 1_565 104.3(7) ?
  Cu1 O4_1 H1o4_1 2_675 . . 100.6(14) ?
  Al1_1 O4_1 H1o4_1 1_565 . . 134.4(12) ?
  Cu1 O4_2 Cu1 1_655 . 2_675 94.6(5) ?
  Cu1 O4_2 Al1_2 1_655 . 1_565 107.9(7) ?
  Cu1 O4_2 H1o4_2 1_655 . . 108.5(14) ?
  Cu1 O4_2 Al1_2 2_675 . 1_565 102.6(6) ?
  Cu1 O4_2 H1o4_2 2_675 . . 120.7(14) ?
  Al1_2 O4_2 H1o4_2 1_565 . . 119.3(11) ?
  Cu2_1 O5_1 Cu2_2 . . . 96.4(6) ?
  Cu2_1 O5_1 H1o5_1 . . . 97.3(14) ?
  Cu2_1 O5_1 H1o3_2 . . 2_656 122.2(10) ?
  Cu2_2 O5_1 H1o5_1 . . . 125.4(16) ?
  Cu2_2 O5_1 H1o3_2 . . 2_656 116.0(10) ?
  H1o5_1 O5_1 H1o3_2 . . 2_656 100.0(17) ?
  Cu2_1 O5_2 Cu2_2 1_655 . . 97.6(5) ?
  Cu2_1 O5_2 H1o5_2 1_655 . . 112.3(12) ?
  Cu2_1 O5_2 H1o3_1 1_655 . 2_656 107.1(10) ?
  Cu2_2 O5_2 H1o5_2 . . . 131.1(14) ?
  Cu2_2 O5_2 H1o3_1 . . 2_656 124.5(9) ?
  H1o5_2 O5_2 H1o3_1 . . 2_656 83.3(19) ?
  Cu2_1 O6_1 S1_1 . . . 119.9(6) ?
  Cu2_2 O6_2 S1_2 . . . 138.3(5) ?
  S1_1 O7_1 O8_1 . . . 44.9(7) ?
  S1_1 O7_1 H1o1_2 . . . 105.3(9) ?
  S1_1 O7_1 H1o2_2 . . 2_665 108.1(11) ?
  O8_1 O7_1 H1o1_2 . . . 113.1(10) ?
  O8_1 O7_1 H1o2_2 . . 2_665 84.2(10) ?
  H1o1_2 O7_1 H1o2_2 . . 2_665 144.9(12) ?
  S1_2 O7_2 H1o2_1 . . 2_665 117.5(7) ?
  S1_2 O7_2 H1o1_1 . . 1_655 107.8(7) ?
  H1o2_1 O7_2 H1o1_1 2_665 . 1_655 132.6(9) ?
  S1_1 O8_1 S1_2 . . . 114.1(9) ?
  S1_1 O8_1 O7_1 . . . 41.7(7) ?
  S1_1 O8_1 O8b_1 . . . 64.2(14) ?
  S1_1 O8_1 H1o4_1 . . . 134.3(11) ?
  S1_2 O8_1 O7_1 . . . 99.7(8) ?
  S1_2 O8_1 O8b_1 . . . 100.2(13) ?
  S1_2 O8_1 H1o4_1 . . . 111.4(11) ?
  O7_1 O8_1 O8b_1 . . . 105.0(15) ?
  O7_1 O8_1 H1o4_1 . . . 126.1(10) ?
  O8b_1 O8_1 H1o4_1 . . . 111.0(18) ?
  S1_1 O8_2 S1_2 1_655 . . 116.2(12) ?
  S1_1 O8_2 O8b_2 1_655 . . 139.6(17) ?
  S1_1 O8_2 H1o5_2 1_655 . 2_766 74.9(11) ?
  S1_1 O8_2 H1o5_1 1_655 . 2_666 125.3(12) ?
  S1_1 O8_2 H1o4_2 1_655 . . 123.5(13) ?
  S1_2 O8_2 O8b_2 . . . 43.3(13) ?
  S1_2 O8_2 H1o5_2 . . 2_766 134.5(10) ?
  S1_2 O8_2 H1o5_1 . . 2_666 79.2(9) ?
  S1_2 O8_2 H1o4_2 . . . 117.7(13) ?
  O8b_2 O8_2 H1o5_2 . . 2_766 98.1(18) ?
  O8b_2 O8_2 H1o5_1 . . 2_666 37.2(15) ?
  O8b_2 O8_2 H1o4_2 . . . 93.0(18) ?
  H1o5_2 O8_2 H1o5_1 2_766 . 2_666 61.4(10) ?
  H1o5_2 O8_2 H1o4_2 2_766 . . 79.5(14) ?
  H1o5_1 O8_2 H1o4_2 2_666 . . 80.7(13) ?
  S1_1 O8b_1 S1_2 . . . 111.1(10) ?
  S1_1 O8b_1 O8_1 . . . 94.4(17) ?
  S1_1 O8b_1 H1o5_2 . . 2_666 88.4(11) ?
  S1_1 O8b_1 H1o4_1 . . . 123.3(12) ?
  S1_2 O8b_1 O8_1 . . . 59.5(11) ?
  S1_2 O8b_1 H1o5_2 . . 2_666 146.6(11) ?
  S1_2 O8b_1 H1o4_1 . . . 89.7(11) ?
  O8_1 O8b_1 H1o5_2 . . 2_666 148.7(17) ?
  O8_1 O8b_1 H1o4_1 . . . 51.1(14) ?
  H1o5_2 O8b_1 H1o4_1 2_666 . . 102.1(14) ?
  S1_1 O8b_2 S1_2 1_655 . . 106.2(8) ?
  S1_1 O8b_2 O8_2 1_655 . . 27.6(13) ?
  S1_1 O8b_2 H1o5_1 1_655 . 2_666 120.4(10) ?
  S1_1 O8b_2 H1o4_2 1_655 . . 87.2(10) ?
  S1_2 O8b_2 O8_2 . . . 115.7(18) ?
  S1_2 O8b_2 H1o5_1 . . 2_666 114.9(10) ?
  S1_2 O8b_2 H1o4_2 . . . 134.4(9) ?
  O8_2 O8b_2 H1o5_1 . . 2_666 126.9(18) ?
  O8_2 O8b_2 H1o4_2 . . . 61.7(16) ?
  H1o5_1 O8b_2 H1o4_2 2_666 . . 92.8(12) ?
  S1_1 H1o5_2 O5_2 2_666 . . 163(2) ?
  S1_1 H1o5_2 O8_2 2_666 . 2_766 39.5(8) ?
  S1_1 H1o5_2 O8b_1 2_666 . 2_666 40.1(9) ?
  S1_1 H1o5_2 H1o5_1 2_666 . 1_655 92.5(15) ?
  S1_1 H1o5_2 H1o3_1 2_666 . 2_656 128.6(13) ?
  O5_2 H1o5_2 O8_2 . . 2_766 153.5(16) ?
  O5_2 H1o5_2 O8b_1 . . 2_666 134.2(15) ?
  O5_2 H1o5_2 H1o5_1 . . 1_655 95.7(16) ?
  O5_2 H1o5_2 H1o3_1 . . 2_656 67(2) ?
  O8_2 H1o5_2 O8b_1 2_766 . 2_666 71.9(12) ?
  O8_2 H1o5_2 H1o5_1 2_766 . 1_655 58.4(11) ?
  O8_2 H1o5_2 H1o3_1 2_766 . 2_656 100.7(13) ?
  O8b_1 H1o5_2 H1o5_1 2_666 . 1_655 130.1(18) ?
  O8b_1 H1o5_2 H1o3_1 2_666 . 2_656 112.8(14) ?
  H1o5_1 H1o5_2 H1o3_1 1_655 . 2_656 82.2(15) ?
  Cu1 H1o4_1 Cu1 . . 2_675 75.1(7) ?
  Cu1 H1o4_1 O4_1 . . . 52.2(11) ?
  Cu1 H1o4_1 O8_1 . . . 117.5(12) ?
  Cu1 H1o4_1 O8b_1 . . . 120.9(12) ?
  Cu1 H1o4_1 O4_1 2_675 . . 54.7(11) ?
  Cu1 H1o4_1 O8_1 2_675 . . 138.2(12) ?
  Cu1 H1o4_1 O8b_1 2_675 . . 153.7(11) ?
  O4_1 H1o4_1 O8_1 . . . 165(2) ?
  O4_1 H1o4_1 O8b_1 . . . 151.5(17) ?
  O8_1 H1o4_1 O8b_1 . . . 17.9(6) ?
  Cu2_1 H1o5_1 O5_1 . . . 56.3(14) ?
  Cu2_1 H1o5_1 O8_2 . . 2_666 124.0(10) ?
  Cu2_1 H1o5_1 O8b_2 . . 2_666 137.2(12) ?
  Cu2_1 H1o5_1 H1o5_2 . . 1_455 66.3(11) ?
  Cu2_1 H1o5_1 H1o3_2 . . 2_656 90.9(15) ?
  O5_1 H1o5_1 O8_2 . . 2_666 165(2) ?
  O5_1 H1o5_1 O8b_2 . . 2_666 166(2) ?
  O5_1 H1o5_1 H1o5_2 . . 1_455 113(2) ?
  O5_1 H1o5_1 H1o3_2 . . 2_656 50.8(15) ?
  O8_2 H1o5_1 O8b_2 2_666 . 2_666 15.8(6) ?
  O8_2 H1o5_1 H1o5_2 2_666 . 1_455 60.1(11) ?
  O8_2 H1o5_1 H1o3_2 2_666 . 2_656 115.7(13) ?
  O8b_2 H1o5_1 H1o5_2 2_666 . 1_455 75.7(12) ?
  O8b_2 H1o5_1 H1o3_2 2_666 . 2_656 117.2(14) ?
  H1o5_2 H1o5_1 H1o3_2 1_455 . 2_656 103.4(18) ?
  O2_1 H1o2_1 O7_2 . . 2_665 151.9(14) ?
  O2_1 H1o2_1 H1o1_2 . . . 95.1(12) ?
  O7_2 H1o2_1 H1o1_2 2_665 . . 110.3(8) ?
  Cu2_1 H1o1_2 O1_2 . . . 50.2(10) ?
  Cu2_1 H1o1_2 O7_1 . . . 109.5(11) ?
  Cu2_1 H1o1_2 H1o2_1 . . . 104.2(9) ?
  Cu2_1 H1o1_2 H1o1_1 . . . 60.7(9) ?
  O1_2 H1o1_2 O7_1 . . . 151.5(17) ?
  O1_2 H1o1_2 H1o2_1 . . . 105.9(13) ?
  O1_2 H1o1_2 H1o1_1 . . . 104.2(15) ?
  O7_1 H1o1_2 H1o2_1 . . . 98.2(10) ?
  O7_1 H1o1_2 H1o1_1 . . . 73.2(11) ?
  H1o2_1 H1o1_2 H1o1_1 . . . 63.2(10) ?
  O1_1 H1o1_1 O7_2 . . 1_455 139.7(14) ?
  O1_1 H1o1_1 H1o1_2 . . . 99.8(14) ?
  O7_2 H1o1_1 H1o1_2 1_455 . . 114.4(10) ?
  O3_2 H1o3_2 O5_1 . . 2_656 160.1(17) ?
  O3_2 H1o3_2 H1o5_1 . . 2_656 132.8(16) ?
  O5_1 H1o3_2 H1o5_1 2_656 . 2_656 29.3(9) ?
  O2_2 H1o2_2 O7_1 . . 2_665 166(2) ?
  Al1_2 H1o3_1 O3_1 1_455 . . 53.4(10) ?
  Al1_2 H1o3_1 O5_2 1_455 . 2_656 157.8(12) ?
  Al1_2 H1o3_1 H1o5_2 1_455 . 2_656 133.9(13) ?
  Al1_2 H1o3_1 H1o4_2 1_455 . 1_445 65.3(7) ?
  O3_1 H1o3_1 O5_2 . . 2_656 148.8(19) ?
  O3_1 H1o3_1 H1o5_2 . . 2_656 154.9(17) ?
  O3_1 H1o3_1 H1o4_2 . . 1_445 108.4(14) ?
  O5_2 H1o3_1 H1o5_2 2_656 . 2_656 29.3(8) ?
  O5_2 H1o3_1 H1o4_2 2_656 . 1_445 97.1(8) ?
  H1o5_2 H1o3_1 H1o4_2 2_656 . 1_445 68.9(10) ?
  O4_2 H1o4_2 O8_2 . . . 159.2(19) ?
  O4_2 H1o4_2 O8b_2 . . . 150(2) ?
  O4_2 H1o4_2 H1o3_1 . . 1_665 91.5(13) ?
  O8_2 H1o4_2 O8b_2 . . . 25.3(8) ?
  O8_2 H1o4_2 H1o3_1 . . 1_665 109.2(11) ?
  O8b_2 H1o4_2 H1o3_1 . . 1_665 106.5(9) ?

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
  O1_1 H1o1_1 O7_2 . . 1_455   1.055(14)   2.28(3)   3.16(3)   139.7(14) ?
  O1_2 H1o1_2 O7_1 . . .   1.043(17)   1.96(3)   2.92(3)   151.5(17) ?
  O2_1 H1o2_1 O7_2 . . 2_665   1.051(13)   1.894(17)   2.864(17)   151.9(14) ?
  O2_2 H1o2_2 O7_1 . . 2_665   1.039(16)   1.87(2)   2.89(2)   166(2) ?
  O3_1 H1o3_1 O5_2 . . 2_656   1.030(16)   1.935(19)   2.866(19)   148.8(19) ?
  O3_2 H1o3_2 O5_1 . . 2_656   1.023(15)   1.645(18)   2.630(17)   160.1(17) ?
  O4_1 H1o4_1 O8_1 . . .   1.033(13)   1.660(18)   2.67(2)   165(2) ?
  O4_1 H1o4_1 O8b_1 . . .   1.033(13)   1.99(2)   2.94(2)   151.5(17) ?
  O4_2 H1o4_2 O8_2 . . .   1.032(15)   1.64(2)   2.63(2)   159.2(19) ?
  O4_2 H1o4_2 O8b_2 . . .   1.032(15)   1.87(2)   2.81(2)   150(2) ?
  O5_1 H1o5_1 O8_2 . . 2_666   1.04(3)   2.34(4)   3.35(3)   165(2) ?
  O5_1 H1o5_1 O8b_2 . . 2_666   1.04(3)   1.77(4)   2.789(18)   166(2) ?
  O5_2 H1o5_2 O8_2 . . 2_766   1.03(3)   2.38(4)   3.33(3)   153.5(16) ?
  O5_2 H1o5_2 O8b_1 . . 2_666   1.03(3)   1.98(3)   2.79(2)   134.2(15) ?


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

# 11. STRUCTURE-FACTOR LIST

loop_
 _reflns_scale_group_code
 _reflns_scale_meas_intensity
1%1      612.076
2%1      767.192
3%1      950.900
4%1      916.659
5%1      886.125
6%1      759.449
7%1      815.869
8%1      869.247
9%1      768.779
10%1     673.893
11%1     638.411
12%1     719.516
13%1     670.794
14%1     845.892
15%1     864.110
16%1     836.802
17%1     869.069
18%1     840.450
19%1     809.597
20%1     821.606
21%1     776.473
22%1     759.263
23%1     748.274
24%1     797.698
25%1     742.782
26%1     658.604
27%1     731.259
28%1     764.445
29%1     693.355
30%1     730.152
31%1     741.032
32%1     784.899
33%1     790.974
34%1     867.933
35%1     813.265
36%1     882.320
37%1     815.277
38%1     975.041
39%1    1277.794
40%1    1251.927
41%1    1208.447
42%1     780.943
43%1     765.835
44%1     720.716
45%1     754.851
46%1     775.303
47%1     701.292
48%1     697.653
55%1     647.746
56%1     577.112
57%1     537.008
58%1     581.489
59%1     578.766
60%1     574.812
61%1     463.009
63%1     593.227
67%1     749.190
68%1     653.899
69%1     582.598
70%1     593.172
71%1     580.971
72%1     611.191
73%1     570.085
74%1     817.587
75%1     637.427
76%1     596.350
77%1     568.613
78%1     936.907
79%1     968.627
80%1     898.105
81%1     904.405
82%1     828.709
83%1     760.495
84%1     696.599
85%1     634.991
86%1     756.430
87%1     777.547
88%1     733.568
89%1     667.931
90%1     659.363
91%1     586.554
92%1     526.258
93%1     589.240
94%1     575.603
95%1     573.976
96%1     570.535
97%1     528.330
98%1     562.405
99%1     548.463
100%1    480.545
101%1    356.293
1%2      665.256
5%2      541.640
7%2      547.541
8%2      616.257
9%2      626.044
10%2     663.953
11%2     748.998
12%2     891.956
13%2     791.736
14%2     819.828
15%2     853.177
16%2     789.994
17%2     889.742
18%2     978.837
19%2     971.852
20%2    1017.332
22%2     954.039
23%2     850.469
24%2     751.818
25%2     879.308
27%2    1161.321
28%2    1199.682
29%2    1098.059
30%2    1129.372
31%2    1043.411
32%2     737.194
33%2     969.452
34%2    1100.383
36%2    1245.595
37%2    1122.968
38%2    1208.039
39%2    1088.217
41%2    1088.765
42%2    1161.329
43%2    1200.036
44%2    1226.272
47%2     986.703
48%2    1167.759
50%2    1122.930
51%2    1246.970
52%2    1230.516
53%2    1293.435
54%2    1243.049
55%2    1333.814
56%2    1341.668
57%2    1344.063
58%2    1432.957
60%2    1378.785
61%2    1315.754
62%2    1248.103
63%2    1092.781
65%2    1251.447
66%2    1173.401
68%2    1351.333
69%2    1412.629
71%2    1386.594
73%2    1515.513
74%2    1496.437
75%2    1324.641
76%2    1262.881
77%2    1269.167
78%2    1344.064
79%2    1292.781
80%2    1419.886
81%2    1116.566
82%2    1063.648
83%2     992.096
84%2    1057.034
85%2    1118.627
86%2     985.354
88%2    1153.602
89%2    1031.454
90%2    1092.737
91%2    1019.925
92%2    1037.167
93%2     971.074
94%2    1030.281
95%2    1018.933
97%2     995.555
98%2    1073.734
99%2     960.453
100%2    891.575
101%2    972.151
103%2   1049.709
104%2    933.273
106%2    908.060
1%3     1480.362
2%3     1399.283
3%3     1509.498
4%3     1530.977
5%3     1409.088
6%3     1542.843
7%3     1548.344
8%3     1468.802
9%3     1482.721
10%3    1502.776
11%3    1507.155
12%3    1437.640
13%3    1353.067
14%3    1352.819
15%3    1405.577
16%3    1467.324
17%3    1506.862
18%3    1434.129
19%3    1464.068
20%3    1370.303
21%3    1288.673
22%3    1361.223
23%3    1408.306
24%3    1414.965
25%3    1422.996
26%3    1448.088
27%3    1407.887
28%3    1507.939
29%3    1439.273
30%3    1445.020
31%3    1490.886
32%3    1506.244
33%3    1600.993
34%3    1394.609
35%3    1442.222
36%3    1378.971
37%3    1386.380
38%3    1366.251
39%3    1418.412
40%3    1443.306
41%3    1374.915
42%3    1318.112
43%3    1330.709
44%3    1412.557
45%3    1373.877
46%3    1406.375
47%3    1399.876
48%3    1332.025
49%3    1339.330
50%3    1257.891
51%3    1245.191
52%3    1242.321
53%3    1227.249
54%3    1205.345
55%3    1213.512
56%3    1157.703
57%3    1143.665
58%3    1121.402
60%3    1250.301
61%3    1169.702
62%3    1086.222
63%3    1038.671
64%3    1030.547
65%3     906.621
66%3     914.794
67%3     788.295
68%3     899.054
69%3     714.824
72%3     760.381
73%3     754.092
74%3     697.109
75%3     705.141
76%3     645.519
77%3     676.982
79%3     552.544
80%3     621.625
82%3     580.230
83%3     599.418
84%3     530.387
1%4     1143.867
2%4     1100.117
3%4     1062.668
4%4     1194.497
5%4     1218.512
6%4     1288.066
7%4     1333.948
8%4     1283.292
9%4     1242.947
11%4    1296.361
12%4    1306.113
13%4    1189.549
14%4    1299.771
15%4    1365.399
16%4    1375.276
17%4    1268.735
18%4    1178.390
19%4    1272.282
20%4    1315.688
21%4    1139.291
22%4    1260.758
23%4    1222.448
25%4    1301.114
27%4    1407.971
28%4    1252.210
30%4    1364.817
33%4    1385.535
34%4    1343.224
35%4    1296.563
37%4    1292.893
39%4    1403.106
40%4    1321.745
42%4    1137.639
43%4    1218.806
47%4    1020.076
48%4    1224.501
49%4    1227.765
53%4    1273.006
54%4    1244.862
55%4    1335.653
56%4    1277.333
57%4    1354.533
58%4    1209.840
60%4    1397.255
64%4    1268.978
65%4    1202.597
66%4    1285.123
70%4    1170.140
71%4    1194.808
72%4    1035.121
74%4    1091.651
75%4    1173.832
76%4    1210.144
77%4    1013.636
78%4    1042.587
79%4    1190.490
80%4    1065.969
81%4    1071.839
82%4    1100.954
83%4     943.631
84%4     907.216
85%4     811.645
86%4     933.448
87%4     970.412
88%4     875.396
89%4     853.797
90%4     866.198
91%4     856.154
92%4     677.542
94%4     723.049


# start Validation Reply Form
_vrf_ATOM007_I
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Only isotropic displacement parameters were refined
;
_vrf_PLAT881_I
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: The internal R factor is not applicable for dynamical
refinement from electron diffraction data because the reflections 
are not merged. 
;
_vrf_PLAT113_I
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: We decided to keep the non standard space group
;
_vrf_PLAT149_I
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.60 Degree
RESPONSE: The s.u. is large because it comes from electron diffraction
data that suffers from a lack of accuracy. Moreover, values were averaged 
from severa crystals that further increased s.u..  
;
_vrf_DIFMN02_I
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: With electron diffraction data, the residual electrostatic
potential map (density) is always noisier with inorganic materials,
especially in the presence of heavy atoms. None of those residual density
is meaningful in this case.   
;
_vrf_PLAT417_I
;
PROBLEM: Short Inter D-H..H-D       H1O5_2   ..H1O3_1   .       2.08 Ang.  
RESPONSE: Th IUCr consider that 1.8 Ang is the limit. The vaue is in the 
range of acceptable values. 
;
_vrf_PLAT430_I
;
PROBLEM: Short Inter D...A Contact  O6_1     ..O6_1     .       2.78 Ang.  
RESPONSE: 2.78Ang. between two oxygen atoms is normal in inorganic 
compounds. 
;
# end Validation Reply Form
