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

_audit_creation_method                   'Jana2006 Version : 27/01/2020'


# 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                    'As6 Cu6 H18 O32.216'
_chemical_formula_weight                 1364.4
_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/n 1'
_symmetry_space_group_name_Hall          '-P 2yabc'
_symmetry_Int_Tables_number              14

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

_cell_length_a                           15.2525
_cell_length_b                           17.5922
_cell_length_c                           10.2747
_cell_angle_alpha                        90
_cell_angle_beta                         103.424
_cell_angle_gamma                        90
_cell_volume                             2681.635

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                    4

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

_exptl_crystal_density_diffrn            3.3794
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     2591

_exptl_absorpt_coefficient_mu            0
_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                   electron
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.0251
_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                    157118
_diffrn_reflns_theta_min                 0.06
_diffrn_reflns_theta_max                 1.01
_diffrn_reflns_theta_full                0.48
_diffrn_measured_fraction_theta_max      0.72
_diffrn_measured_fraction_theta_full     0.74
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_unetI/netI             0.5071
_diffrn_reflns_limit_h_min               -21
_diffrn_reflns_limit_h_max               21
_diffrn_reflns_limit_k_min               -20
_diffrn_reflns_limit_k_max               19
_diffrn_reflns_limit_l_min               -14
_diffrn_reflns_limit_l_max               14
_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                     19715
_reflns_number_gt                        2027
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.1307
_refine_ls_wR_factor_gt                  0.1180
_refine_ls_R_factor_all                  0.5338
_refine_ls_wR_factor_ref                 0.1727
_refine_ls_goodness_of_fit_ref           1.81
_refine_ls_goodness_of_fit_gt            0.00
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 19715
_refine_ls_number_parameters             350
_refine_ls_number_restraints             114
_refine_ls_number_constraints            64
_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                  0.0674
_refine_ls_shift/su_mean                 0.0069
_refine_diff_density_max                 0.40
_refine_diff_density_min                 -0.39
_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
 As  International_Tables_Vol_C
 Cu  International_Tables_Vol_C
 H   International_Tables_Vol_C
 O   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
As1 . O4 . 1.685 0.002
As1 . O19 . 1.685 0.002
As1 . O22 . 1.685 0.002
As2 . O11 . 1.685 0.002
As2 . O21 . 1.685 0.002
As2 . O27 . 1.685 0.002
As3 . O5 . 1.685 0.002
As3 . O13 . 1.685 0.002
As3 . O28 . 1.685 0.002
As4 . O24 . 1.685 0.002
As4 . O29 . 1.685 0.002
As4 . O30 1_554 1.685 0.002
As5 . O12 . 1.685 0.002
As5 . O23 . 1.685 0.002
As5 . O26 . 1.685 0.002
As6 . O8 . 1.685 0.002
As6 . O14 . 1.685 0.002
As6 . O18 . 1.685 0.002
As1 . O6 . 1.715 0.002
As2 . O1 . 1.715 0.002
As3 . O16 . 1.715 0.002
As4 . O25 . 1.715 0.002
As5 . O7 . 1.715 0.002
As6 . O15 . 1.715 0.002
Cu2 . O9 . 1.99 0.003
Cu2 . O24 4_565 1.99 0.003
Cu3 . O19 . 1.99 0.003
Cu3 . O20 . 1.99 0.003
Cu3 . O26 . 1.99 0.003
Cu4 . O12 . 1.99 0.003
Cu4 . O14 . 1.99 0.003
Cu4 . O22 . 1.99 0.003
Cu5 . O13 4_564 1.99 0.003
Cu5 . O21 . 1.99 0.003
Cu6 . O4 . 1.99 0.003
Cu6 . O10 . 1.99 0.003
Cu6 . O29 . 1.99 0.003
O1 . Ow1 4_565 2.75 0.003
O8 . O13 4_564 2.75 0.003
O9 . O18 3_666 2.75 0.003
O9 . O23 . 2.75 0.003
O15 . O23 3_666 2.75 0.003
O24 . Ow4 . 2.75 0.003
O26 . O30 . 2.75 0.003
O2 . O30 . 2.75 0.003
O7 . O26 . 2.75 0.003
O8 . O14 . 2.75 0.003
O9 . O24 4_565 2.75 0.003
O10 . Ow4 2_545 2.75 0.003
O11 . O24 4_565 2.75 0.003
O15 . O20 4_564 2.75 0.003
O23 . O26 . 2.75 0.003
O25 . O30 1_554 2.75 0.003
O7 . Ow4 2_545 2.75 0.003
O10 . O18 . 2.75 0.003
O12 . O22 . 2.75 0.003
O14 . O15 . 2.75 0.003
O25 . O27 . 2.75 0.003
O3 . O7 4_564 2.75 0.003
O3 . Ow3 . 2.75 0.003
O17 . O17 3_667 2.75 0.003
O29 . O30 1_554 2.75 0.003
O3 . O13 4_564 2.75 0.003
O20 . O24 1_556 2.75 0.003
O1 . Ow2 2_655 2.75 0.003
O16 . O22 4_464 2.75 0.003
O6 . O19 . 2.75 0.003
O25 . Ow3 . 2.75 0.003
O19 . O20 . 2.75 0.003
O8 . O15 . 2.75 0.003
O1 . H1o1 4_565 0.98 0.001
O6 . H1o6 . 0.98 0.001
O7 . H1o7 . 0.98 0.001
O15 . H1o15 . 0.98 0.001
O16 . H1o16 . 0.98 0.001
O25 . H1o25 . 0.98 0.001
O10 . H1o1 . 2.13 0.003
O2 . H1o6 2_546 2 0.003
O22 . H1o16 4_565 1.75 0.003
O23 . H1o15 3_666 1.75 0.003
O27 . H1o25 . 1.75 0.003
Ow4 . H1o7 2_555 1.75 0.003
O2 . H1o2 . 0.98 0.001
O2 . H2o2 1_556 0.98 0.001
O10 . H1o10 . 0.98 0.001
O10 . H2o10 . 0.98 0.001
O17 . H1o17 . 0.98 0.001
O17 . H2o17 . 0.98 0.001
O20 . H1o20 . 0.98 0.001
O20 . H2o20 . 0.98 0.001
O9 . H1o9 . 0.98 0.00075
O9 . H2o9 . 0.98 0.001
O3 . H1o3 . 0.98 0.001
O3 . H2o3 . 0.98 0.001
O15 . H1o20 4_564 2.1 0.003
O16 . H2o20 4_464 2.1 0.003
O5 . H1o3 4_465 1.7 0.003
O18 . H2o10 . 1.7 0.003
O7 . H2o3 4_465 1.85 0.003
Ow4 . H1o10 2_555 1.85 0.003
O23 . H2o17 . 1.85 0.003
O6 . H1o17 4_464 1.85 0.003
O1 . H1o2 4_564 1.9 0.003
O15 . H1o20 4_564 2 0.003
O16 . H2o20 4_464 2 0.003
O23 . H2o9 . 1.75 0.003
O18 . H2o2 . 1.8 0.003
O18 . H1o9 3_666 2.13 0.004

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
H1o10 . O10 . H2o10 . 109.47 0.01
H1o17 . O17 . H2o17 . 109.47 0.01
H1o2 . O2 . H2o2 1_556 108 0.02
H1o9 . O9 . H2o9 . 98 0.02
H1o3 . O3 . H2o3 . 98 0.01
H1o20 . O20 . H2o20 . 109 0.01

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
  As1 As 0.23482(13) 0.8246(3) 0.4930(2) Uiso 0.0078 4 1 d . . .
  As2 As 0.60343(14) 0.8189(3) 0.4325(2) Uiso 0.0078 4 1 d . . .
  As3 As 0.01903(14) 0.7152(3) 0.3008(2) Uiso 0.0078 4 1 d . . .
  As4 As 0.32106(14) 0.7841(2) 0.1261(2) Uiso 0.0078 4 1 d . . .
  As5 As 0.34173(14) 0.6283(2) 0.6385(2) Uiso 0.0078 4 1 d . . .
  As6 As 0.49637(14) 0.6214(2) 0.2899(2) Uiso 0.0078 4 1 d . . .
  Cu1 Cu 0.42094(19) 0.6619(3) 0.9650(3) Uiso 0.0078 4 1 d . . .
  Cu2 Cu 0.61934(16) 0.6851(3) 0.6260(2) Uiso 0.0078 4 1 d . . .
  Cu3 Cu 0.27092(15) 0.7633(3) 0.8018(2) Uiso 0.0078 4 1 d . . .
  Cu4 Cu 0.41916(17) 0.7510(2) 0.4643(3) Uiso 0.0078 4 1 d . . .
  Cu5 Cu 0.56273(15) 0.7662(3) 0.1271(2) Uiso 0.0078 4 1 d . . .
  Cu6 Cu 0.21644(16) 0.6875(3) 0.2970(2) Uiso 0.0078 4 1 d . . .
  O1 O 0.6543(4) 0.9058(4) 0.4404(6) Uiso 0.0142 4 1 d . . .
  O2 O 0.3386(4) 0.5798(4) 0.9895(7) Uiso 0.0142 4 1 d . . .
  O3 O 0.5930(4) 0.8605(5) 0.0968(6) Uiso 0.0142 4 1 d . . .
  O4 O 0.1821(4) 0.7899(4) 0.3448(5) Uiso 0.0142 4 1 d . . .
  O5 O 0.1036(4) 0.6525(5) 0.3425(6) Uiso 0.0142 4 1 d . . .
  O6 O 0.1929(4) 0.9162(3) 0.4854(7) Uiso 0.0142 4 1 d . . .
  O7 O 0.2535(3) 0.5676(4) 0.6307(6) Uiso 0.0142 4 1 d . . .
  O8 O 0.4963(4) 0.6706(5) 0.1543(4) Uiso 0.0142 4 1 d . . .
  O9 O 0.5965(3) 0.5747(3) 0.6336(6) Uiso 0.0142 4 1 d . . .
  O10 O 0.2421(4) 0.5842(4) 0.2437(6) Uiso 0.0142 4 1 d . . .
  O11 O 0.6540(4) 0.7878(5) 0.5837(4) Uiso 0.0142 4 1 d . . .
  O12 O 0.3285(3) 0.6801(4) 0.4989(5) Uiso 0.0142 4 1 d . . .
  O13 O 0.0061(4) 0.7539(4) 0.4395(3) Uiso 0.0142 4 1 d . . .
  O14 O 0.5057(4) 0.6795(4) 0.4242(5) Uiso 0.0142 4 1 d . . .
  O15 O 0.5957(3) 0.5714(3) 0.3256(6) Uiso 0.0142 4 1 d . . .
  O16 O -0.0750(4) 0.6601(6) 0.2673(5) Uiso 0.0142 4 1 d . . .
  O17 O 0.5081(4) 0.5656(3) 0.9308(7) Uiso 0.0142 4 1 d . . .
  O18 O 0.4154(3) 0.5581(3) 0.2433(6) Uiso 0.0142 4 1 d . . .
  O19 O 0.2049(4) 0.7824(4) 0.6227(3) Uiso 0.0142 4 1 d . . .
  O20 O 0.2597(3) 0.8699(4) 0.8498(5) Uiso 0.0142 4 1 d . . .
  O21 O 0.6366(4) 0.7710(6) 0.3106(4) Uiso 0.0142 4 1 d . . .
  O22 O 0.3458(2) 0.8364(4) 0.5051(5) Uiso 0.0142 4 1 d . . .
  O23 O 0.4324(3) 0.5751(3) 0.6649(6) Uiso 0.0142 4 1 d . . .
  O24 O 0.2411(3) 0.8484(3) 0.1059(5) Uiso 0.0142 4 1 d . . .
  O25 O 0.4173(4) 0.8390(5) 0.1547(5) Uiso 0.0142 4 1 d . . .
  O26 O 0.3528(3) 0.6873(3) 0.7662(5) Uiso 0.0142 4 1 d . . .
  O27 O 0.4922(2) 0.8233(9) 0.4162(6) Uiso 0.0142 4 1 d . . .
  O28 O 0.0120(4) 0.7765(5) 0.1738(6) Uiso 0.0142 4 1 d . . .
  O29 O 0.3297(3) 0.7219(5) 0.2526(5) Uiso 0.0142 4 1 d . . .
  O30 O 0.3179(4) 0.7361(4) 0.9859(4) Uiso 0.0142 4 1 d . . .
  Ow1 O 0.0966(8) 0.4688(7) 0.0558(12) Uiso 0.05 4 0.79(2) d . . .
  Ow2 O 0.7994(11) 0.5310(9) 0.1887(16) Uiso 0.05 4 0.56(2) d . . .
  Ow3 O 0.5141(11) 0.9703(8) 0.223(3) Uiso 0.05 4 0.33(2) d . . .
  Ow4 O 0.3202(7) 0.9860(4) 0.0935(7) Uiso 0.05 4 0.53(2) d . . .
  H1o1 H 0.1921(17) 0.594(4) 0.0319(10) Uiso 0.017 4 1 d . . .
  H1o2 H 0.2792(6) 0.598(2) 0.942(2) Uiso 0.017 4 1 d . . .
  H2o2 H 0.3376(10) 0.573(4) 0.0838(12) Uiso 0.017 4 1 d . . .
  H1o3 H 0.6027(17) 0.849(2) 0.0080(10) Uiso 0.017 4 1 d . . .
  H2o3 H 0.6555(9) 0.8725(16) 0.1413(18) Uiso 0.017 4 1 d . . .
  H1o6 H 0.1661(18) 0.9654(6) 0.500(4) Uiso 0.017 4 1 d . . .
  H1o7 H 0.232(2) 0.5334(17) 0.555(3) Uiso 0.017 4 1 d . . .
  H1o9 H 0.6416(5) 0.5383(12) 0.680(3) Uiso 0.017 4 1 d . . .
  H2o9 H 0.5438(7) 0.5529(10) 0.659(3) Uiso 0.017 4 1 d . . .
  H1o10 H 0.2064(11) 0.5427(10) 0.2688(13) Uiso 0.017 4 1 d . . .
  H2o10 H 0.3037(9) 0.5663(15) 0.248(4) Uiso 0.017 4 1 d . . .
  H1o15 H 0.6103(9) 0.5171(3) 0.334(4) Uiso 0.017 4 1 d . . .
  H1o16 H -0.0909(18) 0.670(3) 0.1706(9) Uiso 0.017 4 1 d . . .
  H1o17 H 0.5710(6) 0.566(4) 0.923(3) Uiso 0.017 4 1 d . . .
  H2o17 H 0.4688(9) 0.5513(15) 0.8445(8) Uiso 0.017 4 1 d . . .
  H1o20 H 0.2328(4) 0.9199(5) 0.857(3) Uiso 0.017 4 1 d . . .
  H2o20 H 0.3009(11) 0.8736(17) 0.7898(19) Uiso 0.017 4 1 d . . .
  H1o25 H 0.445(2) 0.8196(11) 0.2444(9) Uiso 0.017 4 1 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
  As1 O4 . . 1.664(6) ?
  As1 O6 . . 1.729(7) ?
  As1 O12 . . 2.909(8) ?
  As1 O19 . . 1.679(6) ?
  As1 O22 . . 1.680(4) ?
  As1 H1o6 . . 2.696(15) ?
  As1 H1o16 . 4_565 2.86(2) ?
  As2 O1 . . 1.708(8) ?
  As2 O11 . . 1.659(6) ?
  As2 O14 . . 2.862(8) ?
  As2 O21 . . 1.683(8) ?
  As2 O27 . . 1.667(4) ?
  As2 H1o1 . 4_565 2.14(6) ?
  As2 H1o25 . . 2.73(2) ?
  As3 O4 . . 2.756(7) ?
  As3 O5 . . 1.675(8) ?
  As3 O13 . . 1.632(5) ?
  As3 O16 . . 1.699(8) ?
  As3 O28 . . 1.676(8) ?
  As3 H1o3 . 4_465 2.48(2) ?
  As3 H1o16 . . 2.05(3) ?
  As4 O11 . 4_464 2.786(7) ?
  As4 O24 . . 1.640(6) ?
  As4 O25 . . 1.724(7) ?
  As4 O29 . . 1.681(7) ?
  As4 O30 . 1_554 1.661(6) ?
  As4 H1o25 . . 2.09(3) ?
  As5 O7 . . 1.705(6) ?
  As5 O12 . . 1.672(6) ?
  As5 O23 . . 1.639(5) ?
  As5 O26 . . 1.651(6) ?
  As5 H2o3 . 4_465 2.847(15) ?
  As5 H1o7 . . 2.38(3) ?
  As5 H1o15 . 3_666 2.657(8) ?
  As5 H2o17 . . 2.858(15) ?
  As6 O8 . . 1.641(7) ?
  As6 O14 . . 1.697(6) ?
  As6 O15 . . 1.716(5) ?
  As6 O18 . . 1.649(6) ?
  As6 H2o2 . . 2.95(2) ?
  As6 H1o15 . . 2.495(10) ?
  Cu1 O2 . . 1.968(8) ?
  Cu1 O8 . 1_556 2.023(5) ?
  Cu1 O13 . 4_565 2.027(8) ?
  Cu1 O17 . . 2.230(7) ?
  Cu1 O26 . . 2.113(5) ?
  Cu1 O30 . . 2.093(7) ?
  Cu1 H1o2 . . 2.40(2) ?
  Cu1 H2o2 . 1_556 2.51(4) ?
  Cu1 H1o17 . . 2.95(4) ?
  Cu1 H2o17 . . 2.50(2) ?
  Cu2 O4 . 4_565 2.273(5) ?
  Cu2 O9 . . 1.977(8) ?
  Cu2 O11 . . 1.960(9) ?
  Cu2 O14 . . 2.376(5) ?
  Cu2 O24 . 4_565 2.004(5) ?
  Cu2 O28 . 4_565 1.937(7) ?
  Cu2 H1o9 . . 2.65(2) ?
  Cu2 H2o9 . . 2.652(18) ?
  Cu3 O16 . 4_565 2.802(8) ?
  Cu3 O19 . . 1.911(4) ?
  Cu3 O20 . . 1.957(8) ?
  Cu3 O21 . 4_465 2.157(7) ?
  Cu3 O26 . . 1.922(7) ?
  Cu3 O30 . . 1.921(5) ?
  Cu3 H1o16 . 4_565 2.99(3) ?
  Cu3 H1o20 . . 2.898(12) ?
  Cu3 H2o20 . . 2.00(3) ?
  Cu4 O12 . . 1.955(7) ?
  Cu4 O14 . . 1.936(7) ?
  Cu4 O22 . . 1.975(7) ?
  Cu4 O27 . . 1.833(12) ?
  Cu4 O28 . 4_565 2.336(6) ?
  Cu4 O29 . . 2.341(5) ?
  Cu4 H1o16 . 4_565 2.57(3) ?
  Cu4 H1o25 . . 2.668(17) ?
  Cu5 O3 . . 1.769(11) ?
  Cu5 O8 . . 2.015(9) ?
  Cu5 O13 . 4_564 1.953(4) ?
  Cu5 O19 . 4_564 2.342(7) ?
  Cu5 O21 . . 1.961(5) ?
  Cu5 O25 . . 2.634(7) ?
  Cu5 H1o3 . . 2.08(3) ?
  Cu5 H2o3 . . 2.33(3) ?
  Cu5 H1o25 . . 2.57(3) ?
  Cu6 O4 . . 1.969(8) ?
  Cu6 O5 . . 1.984(7) ?
  Cu6 O10 . . 1.963(8) ?
  Cu6 O11 . 4_464 2.220(5) ?
  Cu6 O12 . . 2.366(5) ?
  Cu6 O29 . . 1.981(6) ?
  Cu6 H1o10 . . 2.565(18) ?
  Cu6 H2o10 . . 2.62(3) ?
  O1 O2 . 4_564 2.750(9) ?
  O1 O11 . . 2.546(10) ?
  O1 O21 . . 2.705(11) ?
  O1 O27 . . 2.828(11) ?
  O1 Ow1 . 4_565 2.743(14) ?
  O1 Ow2 . 2_655 2.747(18) ?
  O1 Ow3 . . 2.94(2) ?
  O1 H1o1 . 4_565 0.982(14) ?
  O1 H1o2 . 4_564 1.903(12) ?
  O1 H2o2 . 4_565 2.866(17) ?
  O2 O6 . 2_546 2.939(10) ?
  O2 O17 . . 2.798(10) ?
  O2 O18 . 1_556 2.626(9) ?
  O2 O30 . . 2.768(10) ?
  O2 H1o1 . 1_556 2.39(3) ?
  O2 H1o2 . . 0.980(17) ?
  O2 H2o2 . 1_556 0.981(17) ?
  O2 H1o6 . 2_546 2.018(13) ?
  O2 H2o10 . 1_556 2.84(4) ?
  O2 H1o17 . 3_667 2.95(6) ?
  O2 H2o17 . . 2.791(16) ?
  O3 O5 . 4_564 2.665(9) ?
  O3 O7 . 4_564 2.706(8) ?
  O3 O13 . 4_564 2.724(10) ?
  O3 O21 . . 2.659(10) ?
  O3 O25 . . 2.902(9) ?
  O3 Ow3 . . 2.75(2) ?
  O3 H1o3 . . 0.981(18) ?
  O3 H2o3 . . 0.980(15) ?
  O3 H1o7 . 4_564 2.94(3) ?
  O4 O5 . . 2.695(11) ?
  O4 O6 . . 2.635(9) ?
  O4 O11 . 4_464 2.952(8) ?
  O4 O19 . . 2.799(6) ?
  O4 O22 . . 2.776(6) ?
  O4 O24 . . 2.986(8) ?
  O4 O28 . . 2.786(7) ?
  O4 O29 . . 2.896(9) ?
  O5 O10 . . 2.816(9) ?
  O5 O13 . . 2.659(10) ?
  O5 O16 . . 2.656(8) ?
  O5 O28 . . 2.931(11) ?
  O5 H1o3 . 4_465 1.703(14) ?
  O5 H1o10 . . 2.705(19) ?
  O6 O17 . 4_464 2.762(9) ?
  O6 O19 . . 2.728(9) ?
  O6 O22 . . 2.689(8) ?
  O6 Ow2 . 4_465 2.508(16) ?
  O6 H2o2 . 2_555 2.86(7) ?
  O6 H1o6 . . 0.983(19) ?
  O6 H1o17 . 4_464 1.847(16) ?
  O7 O12 . . 2.789(9) ?
  O7 O23 . . 2.672(6) ?
  O7 O26 . . 2.772(8) ?
  O7 Ow2 . 3_666 2.793(18) ?
  O7 Ow4 . 2_545 2.726(9) ?
  O7 H1o3 . 4_465 2.78(3) ?
  O7 H2o3 . 4_465 1.85(2) ?
  O7 H1o7 . . 0.98(3) ?
  O7 H1o15 . 3_666 2.513(13) ?
  O7 H1o20 . 2_546 2.608(10) ?
  O8 O13 . 4_564 2.610(8) ?
  O8 O14 . . 2.748(7) ?
  O8 O15 . . 2.684(8) ?
  O8 O17 . 1_554 2.985(9) ?
  O8 O18 . . 2.609(9) ?
  O8 O21 . . 2.946(10) ?
  O8 H2o2 . . 2.92(4) ?
  O8 H1o25 . . 2.95(2) ?
  O9 O14 . . 2.926(8) ?
  O9 O18 . 3_666 2.683(8) ?
  O9 O23 . . 2.597(7) ?
  O9 O24 . 4_565 2.658(7) ?
  O9 O28 . 4_565 2.989(10) ?
  O9 H1o9 . . 0.981(19) ?
  O9 H2o9 . . 0.981(19) ?
  O10 O11 . 4_464 2.924(9) ?
  O10 O18 . . 2.683(7) ?
  O10 O29 . . 2.757(10) ?
  O10 Ow4 . 2_545 2.725(11) ?
  O10 H1o1 . . 2.139(13) ?
  O10 H2o2 . . 2.444(17) ?
  O10 H1o9 . 3_666 2.785(18) ?
  O10 H1o10 . . 0.981(19) ?
  O10 H2o10 . . 0.983(17) ?
  O11 O21 . . 2.773(7) ?
  O11 O24 . 4_565 2.723(9) ?
  O11 O27 . . 2.734(7) ?
  O11 O28 . 4_565 2.786(10) ?
  O11 O29 . 4_565 2.839(7) ?
  O11 O30 . 4_564 2.932(9) ?
  O11 H1o1 . 4_565 2.26(7) ?
  O12 O14 . . 2.976(8) ?
  O12 O22 . . 2.761(9) ?
  O12 O23 . . 2.752(8) ?
  O12 O26 . . 2.687(7) ?
  O12 O29 . . 2.640(7) ?
  O13 O16 . . 2.523(9) ?
  O13 O26 . 4_464 2.789(7) ?
  O13 O28 . . 2.780(7) ?
  O13 H1o3 . 4_465 2.33(3) ?
  O14 O15 . . 2.678(8) ?
  O14 O18 . . 2.954(8) ?
  O14 O27 . . 2.539(17) ?
  O14 O28 . 4_565 2.659(8) ?
  O14 O29 . . 2.945(7) ?
  O15 O18 . . 2.694(6) ?
  O15 O20 . 4_564 2.663(7) ?
  O15 O23 . 3_666 2.619(8) ?
  O15 H1o15 . . 0.980(9) ?
  O15 H2o17 . 3_666 2.81(2) ?
  O15 H1o20 . 4_564 2.046(8) ?
  O16 O20 . 4_464 2.890(8) ?
  O16 O22 . 4_464 2.685(7) ?
  O16 O26 . 4_464 2.901(11) ?
  O16 O28 . . 2.732(12) ?
  O16 Ow2 . 1_455 2.960(18) ?
  O16 H1o16 . . 0.981(13) ?
  O16 H2o20 . 4_464 2.05(2) ?
  O17 O17 . 3_667 2.753(8) ?
  O17 O23 . . 2.713(8) ?
  O17 H1o6 . 4_565 2.41(3) ?
  O17 H2o9 . . 2.97(3) ?
  O17 H1o17 . . 0.981(15) ?
  O17 H2o17 . . 0.980(12) ?
  O18 H2o2 . . 1.804(16) ?
  O18 H1o9 . 3_666 2.14(2) ?
  O18 H2o9 . 3_666 2.22(2) ?
  O18 H2o10 . . 1.721(17) ?
  O18 H1o15 . . 2.991(14) ?
  O18 H1o17 . 3_666 2.81(6) ?
  O18 H2o17 . 3_666 2.89(2) ?
  O19 O20 . . 2.758(7) ?
  O19 O21 . 4_465 2.574(8) ?
  O19 O22 . . 2.860(7) ?
  O19 O26 . . 2.919(7) ?
  O19 H1o3 . 4_465 2.88(3) ?
  O19 H2o3 . 4_465 2.85(3) ?
  O19 H2o20 . . 2.55(2) ?
  O20 O24 . 1_556 2.738(8) ?
  O20 O30 . . 2.775(9) ?
  O20 Ow2 . 4_465 2.571(18) ?
  O20 H1o15 . 4_465 2.999(13) ?
  O20 H1o20 . . 0.980(11) ?
  O20 H2o20 . . 0.98(2) ?
  O21 O27 . . 2.826(9) ?
  O21 O30 . 4_564 2.931(7) ?
  O21 H2o3 . . 2.56(3) ?
  O21 H1o25 . . 2.97(3) ?
  O22 O27 . . 2.613(7) ?
  O22 Ow1 . 2_555 2.617(14) ?
  O22 H1o16 . 4_565 1.753(13) ?
  O23 O26 . . 2.652(8) ?
  O23 O28 . 4_565 2.871(10) ?
  O23 H2o9 . . 1.757(14) ?
  O23 H1o15 . 3_666 1.750(10) ?
  O23 H1o17 . . 2.99(2) ?
  O23 H2o17 . . 1.848(11) ?
  O24 O25 . . 2.621(7) ?
  O24 O29 . . 2.846(9) ?
  O24 O30 . 1_554 2.731(8) ?
  O24 Ow4 . . 2.721(9) ?
  O24 H1o9 . 4_464 2.72(2) ?
  O24 H1o20 . 1_554 2.83(3) ?
  O25 O27 . . 2.678(7) ?
  O25 O29 . . 2.768(10) ?
  O25 O30 . 1_554 2.713(9) ?
  O25 Ow3 . . 2.744(17) ?
  O25 Ow4 . . 2.974(11) ?
  O25 H1o25 . . 0.980(14) ?
  O26 O28 . 4_565 2.876(9) ?
  O26 O30 . . 2.584(7) ?
  O26 H1o2 . . 2.81(3) ?
  O26 H1o16 . 4_565 2.90(4) ?
  O26 H2o17 . . 2.97(2) ?
  O27 Ow1 . 2_555 2.942(19) ?
  O27 H1o25 . . 1.747(12) ?
  O28 H1o16 . . 2.44(4) ?
  O29 O30 . 1_554 2.716(6) ?
  O29 H2o10 . . 2.76(3) ?
  O29 H1o25 . . 2.47(3) ?
  O30 H1o2 . . 2.51(4) ?
  Ow1 H1o1 . . 2.68(7) ?
  Ow1 H1o10 . . 2.753(18) ?
  Ow2 Ow3 . 2_645 2.98(2) ?
  Ow2 H1o2 . 3_666 2.77(4) ?
  Ow2 H1o6 . 4_564 2.46(3) ?
  Ow2 H1o16 . 1_655 2.99(4) ?
  Ow2 H1o20 . 4_564 2.36(3) ?
  Ow2 H2o20 . 4_564 1.97(3) ?
  Ow3 Ow4 . . 2.960(19) ?
  Ow3 H1o25 . . 2.88(3) ?
  Ow4 H1o7 . 2_555 1.76(3) ?
  Ow4 H1o10 . 2_555 1.851(18) ?
  Ow4 H1o20 . 1_554 2.75(3) ?
  H1o1 H1o2 . 1_554 1.79(3) ?
  H1o1 H2o2 . . 2.19(3) ?
  H1o1 H1o10 . . 2.56(3) ?
  H1o1 H2o10 . . 2.51(4) ?
  H1o2 H2o2 . 1_556 1.59(3) ?
  H1o2 H1o6 . 2_546 2.51(4) ?
  H2o2 H1o6 . 2_545 2.07(6) ?
  H2o2 H2o10 . . 1.88(4) ?
  H2o2 H1o17 . 3_666 2.82(8) ?
  H1o3 H2o3 . . 1.48(2) ?
  H1o3 H1o7 . 4_564 2.83(4) ?
  H2o3 H1o7 . 4_564 2.32(4) ?
  H1o6 H1o17 . 4_464 1.58(4) ?
  H1o7 H1o10 . . 2.87(3) ?
  H1o7 H1o15 . 3_666 2.57(3) ?
  H1o7 H1o20 . 2_546 2.21(3) ?
  H1o9 H2o9 . . 1.480(14) ?
  H1o9 H1o10 . 3_666 2.67(2) ?
  H1o9 H2o10 . 3_666 2.08(3) ?
  H1o9 H1o17 . . 2.98(4) ?
  H2o9 H1o15 . 3_666 2.67(2) ?
  H2o9 H1o17 . . 2.66(4) ?
  H2o9 H2o17 . . 2.44(3) ?
  H1o10 H2o10 . . 1.60(3) ?
  H1o15 H2o17 . 3_666 2.29(3) ?
  H1o15 H1o20 . 4_564 2.138(15) ?
  H1o16 H2o20 . 4_464 2.40(3) ?
  H1o17 H2o17 . . 1.60(2) ?
  H1o20 H2o20 . . 1.60(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
  O1 H1o1 O10 4_464 . .   0.982(14)   2.139(13)   3.098(8)   165(3) ?
  O2 H1o2 O1 . . 4_465   0.980(17)   1.903(12)   2.750(9)   143(2) ?
  O2 H2o2 O10 1_554 . .   0.981(17)   2.444(17)   3.284(10)   143(2) ?
  O2 H2o2 O18 1_554 . .   0.981(17)   1.804(16)   2.626(9)   139.2(13) ?
  O3 H1o3 As3 . . 4_564   0.981(18)   2.48(2)   3.272(7)   137(2) ?
  O3 H1o3 O5 . . 4_564   0.981(18)   1.703(14)   2.665(9)   166(3) ?
  O3 H2o3 O7 . . 4_564   0.980(15)   1.85(2)   2.706(8)   144(2) ?
  O6 H1o6 O2 . . 2_556   0.983(19)   2.018(13)   2.939(10)   155(3) ?
  O7 H1o7 Ow4 . . 2_545   0.98(3)   1.76(3)   2.726(9)   169(3) ?
  O9 H1o9 O18 . . 3_666   0.981(19)   2.14(2)   2.683(8)   113.6(10) ?
  O9 H2o9 O23 . . .   0.981(19)   1.757(14)   2.597(7)   141.4(16) ?
  O10 H1o10 Ow4 . . 2_545   0.981(19)   1.851(18)   2.725(11)   146.7(12) ?
  O10 H2o10 O18 . . .   0.983(17)   1.721(17)   2.683(7)   166(3) ?
  O15 H1o15 O23 . . 3_666   0.980(9)   1.750(10)   2.619(8)   145.8(12) ?
  O16 H1o16 O22 . . 4_464   0.981(13)   1.753(13)   2.685(7)   157(3) ?
  O17 H1o17 O6 . . 4_565   0.981(15)   1.847(16)   2.762(9)   154(3) ?
  O17 H2o17 O23 . . .   0.980(12)   1.848(11)   2.713(8)   145(2) ?
  O20 H1o20 O15 . . 4_465   0.980(11)   2.046(8)   2.663(7)   119.0(7) ?
  O20 H2o20 O16 . . 4_565   0.98(2)   2.05(2)   2.890(8)   142.8(19) ?
  O20 H2o20 Ow2 . . 4_465   0.98(2)   1.97(3)   2.571(18)   117(2) ?
  O25 H1o25 O27 . . .   0.980(14)   1.747(12)   2.678(7)   157.4(19) ?


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

# 11. STRUCTURE-FACTOR LIST

loop_
 _reflns_scale_group_code
 _reflns_scale_meas_intensity
1%1     454.244
3%1     479.784
4%1     469.217
5%1     458.819
6%1     444.339
7%1     457.014
8%1     458.384
9%1     464.916
10%1    445.385
11%1    441.287
12%1    465.858
13%1    484.055
14%1    506.918
15%1    466.748
16%1    465.729
17%1    528.925
18%1    538.168
19%1    539.199
20%1    541.464
21%1    546.073
22%1    547.208
23%1    573.520
24%1    559.987
25%1    559.907
26%1    579.673
27%1    583.968
28%1    615.188
29%1    602.840
30%1    603.078
31%1    601.347
32%1    649.170
33%1    677.830
34%1    624.587
35%1    612.226
36%1    639.932
37%1    627.035
38%1    662.990
39%1    665.682
40%1    659.524
41%1    642.313
42%1    602.059
43%1    613.499
44%1    622.334
45%1    631.058
46%1    584.566
47%1    590.293
48%1    583.237
49%1    579.872
50%1    569.179
51%1    616.076
53%1    623.854
55%1    609.776
56%1    570.039
57%1    558.998
59%1    596.619
61%1    558.545
62%1    550.060
63%1    503.195
64%1    528.779
65%1    548.050
66%1    515.185
67%1    489.953
69%1    507.977
70%1    490.856
71%1    500.067
72%1    498.911
75%1    425.584
76%1    438.127
77%1    426.017
78%1    455.056
79%1    430.887
80%1    402.073
81%1    365.442
82%1    410.430
83%1    375.935
84%1    363.706
85%1    380.112
86%1    383.399
3%2     766.462
5%2     828.951
7%2     867.035
8%2     839.905
9%2     840.019
10%2    851.555
11%2    887.619
12%2    900.607
13%2    857.729
14%2    926.686
15%2    952.948
18%2    960.884
19%2   1015.918
20%2   1022.515
21%2   1008.698
22%2   1059.268
24%2   1061.728
25%2   1118.026
26%2   1105.406
27%2   1209.675
28%2   1123.820
29%2   1115.060
31%2   1138.826
32%2   1267.835
35%2   1241.170
36%2   1247.661
37%2   1237.548
38%2   1258.263
39%2   1216.524
40%2   1177.960
41%2   1204.601
42%2   1293.213
43%2   1315.461
44%2   1239.477
45%2   1318.735
46%2   1342.131
47%2   1357.761
48%2   1230.132
49%2   1204.075
50%2   1318.722
55%2   1265.950
56%2   1252.755
57%2   1173.781
58%2   1331.112
59%2   1394.745
60%2   1294.485
61%2   1315.667
62%2   1292.672
63%2   1239.342
64%2   1255.258
65%2   1207.863
66%2   1179.597
68%2   1224.897
69%2   1147.158
70%2   1192.487
72%2   1198.527
73%2   1125.117
74%2   1129.752
75%2   1102.078
76%2   1127.045
77%2   1179.988
80%2    996.517
81%2    829.256
82%2   1142.821
83%2   1103.819
84%2   1005.012
85%2    899.100
86%2    871.795
91%2    876.985
94%2    665.125
95%2    770.342
96%2    744.445
97%2    690.173
99%2    695.265



