# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vanderbrandeite_F_Colmenero_2019
_database_code_depnum_ccdc_archive 'CCDC 1946879'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-04-18
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   7.8348
_cell_length_b                   5.4450
_cell_length_c                   6.1331
_cell_angle_alpha                89.4481
_cell_angle_beta                 100.8179
_cell_angle_gamma                90.2831
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Cu1 Cu 0.09973 0.34781 0.84391 0.01177 Uani 1.00
U2 U 0.28744 0.15074 0.33705 0.00981 Uani 1.00
O3 O 0.40250 0.41260 0.25255 0.01724 Uani 1.00
O4 O 0.83252 0.11703 0.59416 0.01467 Uani 1.00
O5 O 0.22659 0.03903 0.95079 0.01160 Uani 1.00
O6 O 0.00830 0.31669 0.13155 0.01190 Uani 1.00
O7 O 0.52132 0.89637 0.30708 0.01609 Uani 1.00
O8 O 0.18893 0.40771 0.57543 0.01536 Uani 1.00
H9 H 0.48394 0.72736 0.26563 0.00000 Uiso 1.00
H10 H 0.32496 0.03967 0.86928 0.00000 Uiso 1.00
H11 H 0.18029 0.58226 0.53277 0.00000 Uiso 1.00
H12 H 1.08430 0.81678 0.88286 0.00000 Uiso 1.00

_chemical_name_systematic        Vanderbrandeite
_chemical_formula_sum            Cu(UO2)(OH)4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1952205'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;


_atom_sites_solution_hydrogens   difmap
#Added by publCIF




_atom_sites_solution_secondary   difmap
#Added by publCIF




_atom_sites_solution_primary     direct
#Added by publCIF




_refine_ls_matrix_type           full
#Added by publCIF


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

# 5. CHEMICAL DATA

_chemical_name_systematic        Vanderbrandeite
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cu1 H4 O6 U1'
_chemical_formula_weight         401.60
_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                   5.4597(3)
_cell_length_b                   6.1034(3)
_cell_length_c                   7.8652(4)
_cell_angle_alpha                78.057(5)
_cell_angle_beta                 89.804(4)
_cell_angle_gamma                88.612(4)
_cell_volume                     256.34(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    2490
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.05
_cell_measurement_temperature    298.8(4)
_cell_special_details            ?

_exptl_crystal_density_diffrn    5.2030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             346

_exptl_absorpt_coefficient_mu    35.638
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.025
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   multi-scan
#_exptl_absorpt_process_details
#;
#CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
#Empirical absorption correction using spherical harmonics,
#implemented in SCALE3 ABSPACK scaling algorithm.
#;
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  1
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      298.8
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measurement_method       scans
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            3662
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        27.83
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_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
#;
#The refinement was carried out against all reflections.  The conventional
#R-factor is always based on F. The goodness of fit as well as the weighted
#R-factor are based on F and F**2 for refinement carried out on F and F**2,
#respectively. The threshold expression is used only for calculating
#R-factors etc. and it is not relevant to the choice of reflections for
#refinement.
#
#The program used for refinement, Jana2006, uses the weighting scheme
#based on the experimental expectations, see _refine_ls_weighting_details,
#that does not force S to be one. Therefore the values of S are usually larger
#than the ones from the SHELX program.
#;

_reflns_number_total             1207
_reflns_number_gt                1160
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0111
_refine_ls_wR_factor_gt          0.0309
_refine_ls_R_factor_all          0.0120
_refine_ls_wR_factor_ref         0.0315
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1207
_refine_ls_number_parameters     85
_refine_ls_number_restraints     4
_refine_ls_number_constraints    4
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0291
_refine_ls_shift/su_mean         0.0024
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.46
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.3201 1.2651 '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'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  "Jana2006 (Petøíèek et al., 2014)"
_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
O2 . H2 . 0.95 0.01
O3 . H3 . 0.95 0.01
O4 . H4 . 0.95 0.01
O5 . H5 . 0.95 0.01

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
U1 U 0.64770(2) 0.657880(19) 0.283985(15) Uani 0.01017(5) 2 1 d . . .
Cu1 Cu 0.85073(8) 0.14492(7) 0.09215(6) Uani 0.01277(13) 2 1 d . . .
O1 O 0.3837(5) 0.6027(5) 0.1642(4) Uani 0.0174(8) 2 1 d . . .
O2 O 0.9009(5) 0.4008(4) 0.1861(4) Uani 0.0159(8) 2 1 d . . .
O3 O 0.8183(5) -0.1368(4) 0.0096(3) Uani 0.0118(7) 2 1 d . . .
O4 O 0.5485(5) 0.0545(4) 0.2190(3) Uani 0.0131(7) 2 1 d . . .
O5 O 0.3990(5) 0.6961(4) 0.5188(3) Uani 0.0137(8) 2 1 d . . .
O6 O 0.9084(5) 0.7316(5) 0.3948(4) Uani 0.0209(9) 2 1 d . . .
H3 H 0.692(5) -0.120(7) -0.073(4) Uiso 0.0141 2 1 d . . .
H4 H 0.560(8) 0.116(7) 0.317(3) Uiso 0.0157 2 1 d . . .
H2 H 1.070(2) 0.407(7) 0.167(6) Uiso 0.0191 2 1 d . . .
H5 H 0.237(3) 0.724(7) 0.481(5) Uiso 0.0164 2 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 U 0.01010(8) 0.01099(8) 0.00926(8) -0.00121(5) 0.00099(5) -0.00164(5)
Cu1 Cu 0.0129(2) 0.0122(2) 0.0140(2) -0.00215(16) 0.00368(17) -0.00444(16)
O1 O 0.0148(14) 0.0220(14) 0.0156(14) -0.0041(11) -0.0008(11) -0.0036(11)
O2 O 0.0142(13) 0.0133(12) 0.0219(14) -0.0022(10) 0.0059(11) -0.0073(10)
O3 O 0.0126(13) 0.0127(12) 0.0111(12) -0.0025(10) 0.0037(10) -0.0047(10)
O4 O 0.0160(13) 0.0127(12) 0.0111(12) -0.0013(10) 0.0045(10) -0.0038(9)
O5 O 0.0151(13) 0.0141(12) 0.0110(12) 0.0030(10) 0.0038(10) -0.0012(10)
O6 O 0.0166(14) 0.0241(15) 0.0232(15) 0.0012(11) -0.0076(12) -0.0076(12)

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
U1 O1 . . 1.801(3) ?
U1 O2 . . 2.314(3) ?
U1 O3 . 1_565 2.454(2) ?
U1 O4 . 1_565 2.417(2) ?
U1 O5 . . 2.335(3) ?
U1 O5 . 2_666 2.403(2) ?
U1 O6 . . 1.786(3) ?
U1 H3 . 1_565 2.87(3) ?
U1 H4 . 1_565 2.89(4) ?
U1 H2 . . 2.98(3) ?
U1 H5 . . 2.79(3) ?
U1 H5 . 2_666 2.72(4) ?
Cu1 Cu1 . 2_755 2.9652(7) ?
Cu1 O1 . 2_665 2.591(3) ?
Cu1 O2 . . 1.886(3) ?
Cu1 O3 . . 1.972(3) ?
Cu1 O3 . 2_755 1.978(3) ?
Cu1 O4 . . 1.956(3) ?
Cu1 H3 . . 2.45(4) ?
Cu1 H3 . 2_655 2.97(3) ?
Cu1 H3 . 2_755 2.50(3) ?
Cu1 H4 . . 2.35(4) ?
Cu1 H2 . . 2.20(4) ?
O1 O2 . 1_455 2.927(4) ?
O1 O5 . . 2.961(4) ?
O1 O5 . 2_666 2.997(3) ?
O1 H3 . 1_565 2.83(3) ?
O1 H2 . 1_455 2.11(3) ?
O1 H5 . . 2.85(4) ?
O2 O3 . 1_565 2.902(3) ?
O2 O3 . 2_755 2.865(4) ?
O2 O4 . . 2.864(4) ?
O2 O5 . 2_666 2.806(4) ?
O2 O6 . . 2.855(4) ?
O2 H4 . . 2.63(4) ?
O2 H2 . . 0.937(15) ?
O2 H2 . 2_765 2.79(4) ?
O2 H5 . 2_666 2.68(4) ?
O3 O3 . 2_755 2.608(4) ?
O3 O4 . . 2.635(4) ?
O3 O4 . 2_655 2.664(4) ?
O3 H3 . . 0.94(3) ?
O3 H2 . 2_755 2.43(5) ?
O4 O5 . 1_545 2.992(3) ?
O4 O5 . 2_666 2.825(4) ?
O4 O6 . 1_545 2.891(4) ?
O4 H3 . . 2.83(4) ?
O4 H3 . 2_655 1.73(3) ?
O4 H4 . . 0.93(3) ?
O5 O5 . 2_666 2.682(4) ?
O5 O6 . 1_455 2.841(4) ?
O5 O6 . . 2.942(4) ?
O5 H4 . 1_565 2.88(4) ?
O5 H4 . 2_666 1.91(4) ?
O5 H5 . . 0.93(2) ?
O6 H4 . 1_565 2.95(4) ?
O6 H5 . 1_655 1.92(2) ?
O6 H5 . 2_666 2.88(4) ?
H3 H3 . 2_655 2.90(5) ?
H3 H4 . 2_655 2.36(5) ?
H3 H2 . 2_755 2.39(6) ?
H4 H5 . 2_666 2.33(6) ?
H2 H2 . 2_765 2.74(6) ?

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
O3 H3 O4 . . 2_655 0.94(3) 1.73(3) 2.664(4) 172(4) ?
O4 H4 O5 . . 2_666 0.93(3) 1.91(4) 2.825(4) 167(3) ?
O2 H2 O1 . . 1_655 0.937(15) 2.11(3) 2.926(4) 145(4) ?
O5 H5 O6 . . 1_455 0.93(2) 1.92(2) 2.841(4) 171(4) ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?




