# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015


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

_audit_creation_method                   'Jana2006 Version : 03/11/2014'


# 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. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

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

# 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                    'Ba1 Co1 O2.22'
_chemical_formula_weight                 231.72
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   cubic
_symmetry_space_group_name_H-M           'P m -3 m'
_symmetry_space_group_name_Hall          '-P 4;2;3'
_symmetry_Int_Tables_number              221

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -x,y,-z
 4   x,-y,-z
 5   z,x,y
 6   z,-x,-y
 7   -z,-x,y
 8   -z,x,-y
 9   y,z,x
 10  -y,z,-x
 11  y,-z,-x
 12  -y,-z,x
 13  y,x,-z
 14  -y,-x,-z
 15  y,-x,z
 16  -y,x,z
 17  x,z,-y
 18  -x,z,y
 19  -x,-z,-y
 20  x,-z,y
 21  z,y,-x
 22  z,-y,x
 23  -z,y,x
 24  -z,-y,-x
 25  -x,-y,-z
 26  x,y,-z
 27  x,-y,z
 28  -x,y,z
 29  -z,-x,-y
 30  -z,x,y
 31  z,x,-y
 32  z,-x,y
 33  -y,-z,-x
 34  y,-z,x
 35  -y,z,x
 36  y,z,-x
 37  -y,-x,z
 38  y,x,z
 39  -y,x,-z
 40  y,-x,-z
 41  -x,-z,y
 42  x,-z,-y
 43  x,z,y
 44  -x,z,-y
 45  -z,-y,x
 46  -z,y,-x
 47  z,-y,-x
 48  z,y,x

_cell_length_a                           4.0868(4)
_cell_length_b                           4.0868(4)
_cell_length_c                           4.0868(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             68.257(12)

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                    1

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

_exptl_crystal_density_diffrn            5.639
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     101

_exptl_absorpt_coefficient_mu            20.740
_exptl_crystal_description               'cube'
_exptl_crystal_size_max                  0.1
_exptl_crystal_size_mid                  0.1
_exptl_crystal_size_min                  0.1
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

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

_diffrn_reflns_number                    6543
_diffrn_reflns_theta_min                 4.99
_diffrn_reflns_theta_max                 47.55
_diffrn_reflns_theta_full                47.55
_diffrn_measured_fraction_theta_max      0
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0366
_diffrn_reflns_av_unetI/netI             ?
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               8
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -7
_diffrn_reflns_limit_l_max               6
_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

_diffrn_reflns_av_sigmaI/netI            0.0097

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     93
_reflns_number_gt                        85
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0266
_refine_ls_wR_factor_gt                  0.0373
_refine_ls_R_factor_all                  0.0280
_refine_ls_wR_factor_ref                 0.0375
_refine_ls_goodness_of_fit_ref           2.04
_refine_ls_goodness_of_fit_gt            2.14
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 93
_refine_ls_number_parameters             8
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.000225F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0003
_refine_ls_shift/su_mean                 0.0001
_refine_diff_density_max                 1.18
_refine_diff_density_min                 -1.05
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               130(60)
_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
 Ba  -0.3244  2.2819
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Co   0.3494  0.9721
 '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'

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

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

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

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

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

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

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


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Ba1 Ba 0.5 0.5 0.5 Uani 0.04165(16) 1 1 d . . .
  Co1 Co 0.0408(4) 0.0408(4) 0.0408(4) Uani 0.0311(7) 8 0.125 d . . .
  O1 O 0.5 0 0 Uani 0.0384(10) 3 0.740 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
 Ba1 Ba 0.0417(3) 0.0417(3) 0.0417(3) 0 0 0
 Co1 Co 0.0311(11) 0.0311(11) 0.0311(11) 0.0069(7) 0.0069(7) 0.0069(7)
 O1 O 0.036(2) 0.0398(14) 0.0398(14) 0 0 0

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
  Ba1 O1 . . 2.8898(4) ?
  Ba1 O1 . 1_556 2.8898(4) ?
  Ba1 O1 . 1_565 2.8898(4) ?
  Ba1 O1 . 1_566 2.8898(4) ?
  Ba1 O1 . 5_555 2.8898(4) ?
  Ba1 O1 . 5_556 2.8898(4) ?
  Ba1 O1 . 5_655 2.8898(4) ?
  Ba1 O1 . 5_656 2.8898(4) ?
  Ba1 O1 . 9_555 2.8898(4) ?
  Ba1 O1 . 9_565 2.8898(4) ?
  Ba1 O1 . 9_655 2.8898(4) ?
  Ba1 O1 . 9_665 2.8898(4) ?
  Co1 Co1 . 2_555 0.472(3) ?
  Co1 Co1 . 3_555 0.472(3) ?
  Co1 Co1 . 4_555 0.472(3) ?
  Co1 Co1 . 13_555 0.334(3) ?
  Co1 Co1 . 14_555 0.578(3) ?
  Co1 Co1 . 15_555 0.334(3) ?
  Co1 Co1 . 16_555 0.334(3) ?
  Co1 O1 . 1_455 2.2228(18) ?
  Co1 O1 . . 1.8913(18) ?
  Co1 O1 . 5_545 2.2228(18) ?
  Co1 O1 . 5_555 1.8913(18) ?
  Co1 O1 . 9_554 2.2228(18) ?
  Co1 O1 . 9_555 1.8913(18) ?
  O1 O1 . 5_545 2.8898(4) ?
  O1 O1 . 5_555 2.8898(4) ?
  O1 O1 . 5_645 2.8898(4) ?
  O1 O1 . 5_655 2.8898(4) ?
  O1 O1 . 9_554 2.8898(4) ?
  O1 O1 . 9_555 2.8898(4) ?
  O1 O1 . 9_654 2.8898(4) ?
  O1 O1 . 9_655 2.8898(4) ?

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

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

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


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

# 11. STRUCTURE-FACTOR LIST

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_F_squared_calc
 _refln_F_squared_meas
 _refln_F_squared_sigma
 _refln_observed_status
   0   0   1  381.09  431.94    3.40 o
   0   1   1 3266.40 3158.88   48.10 o
   1   1   1  955.71 1037.00    7.00 o
   0   0   2 3374.98 3275.88   52.87 o
   0   1   2  228.94  285.62    1.14 o
   1   1   2 1464.63 1487.31    6.41 o
   0   2   2 1548.27 1501.65    8.20 o
   1   2   2  146.52  167.51    0.68 o
   2   2   2  795.43  781.48    5.26 o
   0   0   3  161.21  175.01    1.37 o
   0   1   3  722.81  757.76    3.09 o
   1   1   3  271.80  250.03    1.04 o
   0   2   3  100.58  101.28    0.42 o
   1   2   3  398.34  418.85    1.34 o
   2   2   3   62.60   66.49    0.32 o
   0   3   3  222.93  226.61    1.43 o
   1   3   3   95.85   91.21    0.42 o
   2   3   3  130.58  129.42    0.68 o
   3   3   3   35.72   34.59    0.36 o
   0   0   4  397.95  370.67    3.23 o
   0   1   4   72.48   72.53    0.32 o
   1   1   4  211.87  215.10    0.98 o
   0   2   4  232.50  223.22    1.07 o
   1   2   4   42.79   42.44    0.16 o
   2   2   4  138.62  131.79    0.71 o
   0   3   4   25.79   26.35    0.16 o
   1   3   4   75.94   73.14    0.32 o
   2   3   4   15.59   15.88    0.10 o
   3   3   4   28.28   28.46    0.23 o
   0   4   4   51.86   51.13    0.49 o
   1   4   4    9.26    9.46    0.10 o
   2   4   4   32.11   31.60    0.26 o
   3   4   4    3.58    3.50    0.06 o
   4   4   4    8.06    9.20    0.26 o
   0   0   5   36.56   33.78    0.45 o
   0   1   5   61.80   60.41    0.36 o
   1   1   5   45.83   39.13    0.26 o
   0   2   5   20.42   18.96    0.13 o
   1   2   5   39.65   39.13    0.19 o
   2   2   5   11.74   11.28    0.10 o
   0   3   5   25.62   24.15    0.19 o
   1   3   5   15.45   15.13    0.10 o
   2   3   5   16.22   15.46    0.10 o
   3   3   5    5.78    5.80    0.10 o
   0   4   5    3.66    3.86    0.10 o
   1   4   5   10.95   11.15    0.10 o
   2   4   5    2.29    2.43    0.06 o
   3   4   5    4.33    4.63    0.10 o
   4   4   5    0.57    0.42    0.10 o
   0   5   5    4.74    5.12    0.16 o
   1   5   5    1.94    2.43    0.10 o
   2   5   5    2.94    3.05    0.10 o
   3   5   5    0.86    0.75    0.13 o
   4   5   5    0.73    0.65    0.13 o
   0   0   6   21.82   18.99    0.36 o
   0   1   6   10.69    9.43    0.10 o
   1   1   6   11.87   11.31    0.13 o
   0   2   6   15.08   13.97    0.16 o
   1   2   6    5.81    5.31    0.06 o
   2   2   6   10.21   10.37    0.13 o
   0   3   6    3.11    3.47    0.10 o
   1   3   6    5.77    5.64    0.06 o
   2   3   6    1.82    1.91    0.06 o
   3   3   6    2.55    2.88    0.10 o
   0   4   6    5.10    5.67    0.16 o
   1   4   6    0.88    0.87    0.06 o
   2   4   6    3.28    3.99    0.10 o
   3   4   6    0.36    0.23    0.06 o
   4   4   6    0.90    1.04    0.13 o
   0   5   6    0.22    0.32    0.13 <
   1   5   6    1.41    1.52    0.10 o
   2   5   6    0.16    0.16    0.10 <
   3   5   6    0.53    0.52    0.10 o
   0   6   6    0.87    1.13    0.45 <
   0   0   7    4.12    4.02    0.23 o
   0   1   7    1.80    1.85    0.10 o
   1   1   7    4.57    4.80    0.13 o
   0   2   7    2.19    2.17    0.10 o
   1   2   7    1.42    1.39    0.06 o
   2   2   7    1.20    1.33    0.13 o
   0   3   7    1.13    0.97    0.13 o
   1   3   7    1.40    1.72    0.10 o
   2   3   7    0.80    0.78    0.10 o
   3   3   7    0.49    0.71    0.13 o
   0   4   7    0.28    0.13    0.13 <
   1   4   7    0.67    0.65    0.10 o
   2   4   7    0.17    0.06    0.10 <
   0   0   8    0.41    0.26    0.32 <
   0   1   8    0.92    1.04    0.13 o
   1   1   8    0.19    0.26    0.13 <
   0   2   8    0.35    0.49    0.13 o
   1   2   8    0.48    0.65    0.10 o
   2   2   8    0.28    0.06    0.23 <

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
 ? ? ? ? ? ? ? ? ?

