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

_audit_creation_method                   'Jana2006 Version : 25/10/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      2017-02-09
_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      DQ5023
_journal_coeditor_notes
; ?
;
_journal_techeditor_code      ?
_iucr_compatibility_tag          ACTA95
_journal_paper_category      FA
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section B'
_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 B'
_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
'Sergey Volkova, Michal Dusek, Rimma Bubnova, Maria Krzhizhanovskaya, Valery Ugolkov, Ekaterina Obozova, Stanislav Filatov'
; '1;2;1,3;3;1;4;3'
;
; 'Grebenshchikov Institute of Silicate Chemistry, Makarov Emb, St.Petersburg, 199053, Russian Federation; Institute of Physics, Academy of Sciences of the Czech Republic, Prague;Department of Crystallography, Saint Petersburg State University, University Emb., Saint Petersburg;Ioffe Institute, Russian Academy of Sciences, Politekhnicheskaya street, St. Petersburg'
;

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

# 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
_database_code_depnum_ccdc_archive 'CCDC 1572588'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 O5 Sr2'
_chemical_formula_weight                 276.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                           7.763(2)
_cell_length_b                           5.3386(10)
_cell_length_c                           11.875(2)
_cell_angle_alpha                        90
_cell_angle_beta                         92.64(2)
_cell_angle_gamma                        90
_cell_volume                             491.62(18)

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            295
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.7405
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     504

_exptl_absorpt_coefficient_mu            21.623
_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              295
_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             0.71069
_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                    3450
_diffrn_reflns_theta_min                 3.43
_diffrn_reflns_theta_max                 29.59
_diffrn_reflns_theta_full                27.82
_diffrn_measured_fraction_theta_max      0.88
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0439
_diffrn_reflns_av_unetI/netI             0.052
_diffrn_reflns_limit_h_min               -10
_diffrn_reflns_limit_h_max               10
_diffrn_reflns_limit_k_min               -6
_diffrn_reflns_limit_k_max               6
_diffrn_reflns_limit_l_min               -15
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1214
_reflns_number_gt                        1017
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0314
_refine_ls_wR_factor_gt                  0.0330
_refine_ls_R_factor_all                  0.0403
_refine_ls_wR_factor_ref                 0.0352
_refine_ls_goodness_of_fit_ref           1.17
_refine_ls_goodness_of_fit_gt            1.20
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1214
_refine_ls_number_parameters             82
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0094
_refine_ls_shift/su_mean                 0.0014
_refine_diff_density_max                 0.77
_refine_diff_density_min                 -1.03
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_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
 B    0.0013  0.0007
 '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'
 Sr  -1.5307  3.2498
 '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
  Sr1 Sr 0.62327(6) 0.90996(8) 0.34035(4) Uani 0.00756(15) 4 1 d . . .
  Sr2 Sr 0.11787(6) 0.95066(9) 0.36761(4) Uani 0.00801(15) 4 1 d . . .
  O1 O 0.6437(5) 0.3478(7) 0.6483(3) Uani 0.0116(11) 4 1 d . . .
  O2 O 0.0987(5) 0.4070(7) 0.6692(3) Uani 0.0125(12) 4 1 d . . .
  O3 O 0.3928(5) 0.2876(7) 0.8593(3) Uani 0.0125(12) 4 1 d . . .
  O4 O 0.8542(4) 0.2998(6) 0.9285(3) Uani 0.0097(11) 4 1 d . . .
  O5 O 0.7462(5) 0.6012(6) 0.4932(3) Uani 0.0137(12) 4 1 d . . .
  B1 B 0.6599(8) 0.5697(11) 0.5953(5) Uani 0.0081(17) 4 1 d . . .
  B2 B 0.1611(8) 0.5489(11) 0.5841(5) Uani 0.0089(17) 4 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
 Sr1 Sr 0.0070(3) 0.0069(3) 0.0088(3) 0.00038(18) 0.00040(18) 0.00015(16)
 Sr2 Sr 0.0072(3) 0.0087(3) 0.0083(3) 0.00064(19) 0.00160(18) 0.00128(17)
 O1 O 0.012(2) 0.0101(19) 0.013(2) 0.0008(15) 0.0034(15) 0.0022(14)
 O2 O 0.015(2) 0.014(2) 0.009(2) -0.0023(16) 0.0028(15) 0.0013(14)
 O3 O 0.014(2) 0.009(2) 0.015(2) 0.0004(15) 0.0054(15) 0.0013(14)
 O4 O 0.0094(19) 0.0082(19) 0.0116(19) 0.0017(15) 0.0004(14) -0.0004(13)
 O5 O 0.020(2) 0.010(2) 0.011(2) 0.0050(16) 0.0075(16) 0.0025(14)
 B1 B 0.007(3) 0.011(3) 0.006(3) -0.001(2) -0.001(2) 0.002(2)
 B2 B 0.005(3) 0.013(3) 0.009(3) 0.000(2) 0.000(2) 0.000(2)

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
  Sr1 O1 . 3_666 2.4966(9) ?
  Sr1 O1 . 4_564 2.6335(7) ?
  Sr1 O2 . 3_666 2.7491(10) ?
  Sr1 O3 . 3_666 2.5926(7) ?
  Sr1 O3 . 4_564 2.4284(8) ?
  Sr1 O4 . 4_564 2.5574(8) ?
  Sr1 O5 . . 2.5999(7) ?
  Sr2 O1 . 3_666 2.4559(8) ?
  Sr2 O2 . 3_566 2.5678(8) ?
  Sr2 O2 . 4_564 2.4743(8) ?
  Sr2 O3 . 4_564 2.5569(10) ?
  Sr2 O4 . 2_656 2.5509(8) ?
  Sr2 O4 . 4_464 2.5742(9) ?

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
 ? ? ? ? ? ? ? ? ? ? ?



#=======================================================================
data_II
_database_code_depnum_ccdc_archive 'CCDC 1572589'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 O5 Sr2'
_chemical_formula_weight                 276.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'P21/c(\a0\g)00'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1,x2+1/2,-x3+1/2,-x4
 3   -x1,-x2,-x3,-x4
 4   x1,-x2+1/2,x3+1/2,x4

_cell_length_a                           3.882(2)
_cell_length_b                           5.3386(10)
_cell_length_c                           11.875(2)
_cell_angle_alpha                        90
_cell_angle_beta                         92.64(2)
_cell_angle_gamma                        90
_cell_volume                             245.81(14)

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_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.500000  0.000000  0.000000

_jana_cell_commen_supercell_matrix_1_1   2
_jana_cell_commen_supercell_matrix_1_2   0
_jana_cell_commen_supercell_matrix_1_3   0
_jana_cell_commen_supercell_matrix_2_1   0
_jana_cell_commen_supercell_matrix_2_2   1
_jana_cell_commen_supercell_matrix_2_3   0
_jana_cell_commen_supercell_matrix_3_1   0
_jana_cell_commen_supercell_matrix_3_2   0
_jana_cell_commen_supercell_matrix_3_3   1
_jana_cell_commen_t_section_1            0

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            295
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.7405
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     252

_exptl_absorpt_coefficient_mu            21.623
_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              295
_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             0.71069
_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                    3450
_diffrn_reflns_theta_min                 3.43
_diffrn_reflns_theta_max                 29.53
_diffrn_reflns_theta_full                27.8
_diffrn_measured_fraction_theta_max      0.88
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0439
_diffrn_reflns_av_unetI/netI             0.052
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -6
_diffrn_reflns_limit_k_max               6
_diffrn_reflns_limit_l_min               -15
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_limit_index_m_1_min       -1
_diffrn_reflns_limit_index_m_1_max       1
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1214
_reflns_number_gt                        1017
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0314
_refine_ls_wR_factor_gt                  0.0331
_refine_ls_R_factor_all                  0.0404
_refine_ls_wR_factor_ref                 0.0353
_refine_ls_goodness_of_fit_ref           1.17
_refine_ls_goodness_of_fit_gt            1.20
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1214
_refine_ls_number_parameters             70
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0138
_refine_ls_shift/su_mean                 0.0007
_refine_diff_density_max                 0.79
_refine_diff_density_min                 -1.12
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_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
 B    0.0013  0.0007
 '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'
 Sr  -1.5307  3.2498
 '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
  Sr Sr 1.24116(9) 0.93026(6) 0.35395(3) Uani 0.00779(12) 4 1 d . . .
  O1 O 1.2466(7) 0.3746(5) 0.6577(2) Uani 0.0120(8) 4 1 d . . .
  O2 O 0.7856(9) 0.2875(7) 0.8593(3) Uani 0.0125(12) 4 0.5 d . . .
  O2' O 0.7084(9) 0.2997(6) 0.9285(3) Uani 0.0098(11) 4 0.5 d . . .
  O3 O 0.4923(10) 0.6013(6) 0.4932(3) Uani 0.0137(12) 4 0.5 d . . .
  B B 1.3213(11) 0.5581(8) 0.5890(4) Uani 0.0084(12) 4 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
 Sr Sr 0.00709(19) 0.0078(2) 0.0085(2) 0.00051(13) 0.00100(12) 0.00071(11)
 O1 O 0.0136(14) 0.0117(14) 0.0109(14) -0.0009(11) 0.0031(11) 0.0018(10)
 O2 O 0.014(2) 0.009(2) 0.015(2) 0.0003(15) 0.0054(15) 0.0014(14)
 O2' O 0.0094(19) 0.0085(19) 0.0115(19) 0.0016(15) 0.0004(14) -0.0003(13)
 O3 O 0.020(2) 0.010(2) 0.011(2) 0.0050(16) 0.0076(16) 0.0024(14)
 B B 0.006(2) 0.012(2) 0.008(2) -0.0005(16) -0.0001(15) 0.0010(15)

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
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
 _atom_site_occ_special_func_atom_site_label
 _atom_site_occ_special_func_crenel_c
 _atom_site_occ_special_func_crenel_w
 Sr  0.87  1
 O1  0.85  1
 O2  0.38  0.5
 O2'  0.88  0.5
 O3  0.75  0.5
 B  0.38  1

loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
 ? ? ? ? ?

loop_
 _jana_atom_site_displace_Legendre_atom_site_label
 _jana_atom_site_displace_Legendre_axis
 _jana_atom_site_displace_Legendre_param_order
 _jana_atom_site_displace_Legendre_param_coeff
 Sr   x  1    -0.01079(17)
 Sr   y  1     0.04070(12)
 Sr   z  1     0.02726(6)
 Sr   x  2     0
 Sr   y  2     0
 Sr   z  2     0
 O1   x  1    -0.0901(13)
 O1   y  1     0.0592(9)
 O1   z  1     0.0209(4)
 O1   x  2     0
 O1   y  2     0
 O1   z  2     0
 B    x  1    -0.002(2)
 B    y  1     0.0208(15)
 B    z  1     0.0112(7)
 B    x  2     0
 B    y  2     0
 B    z  2     0

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
 _jana_atom_site_U_Legendre_atom_site_label
 _jana_atom_site_U_Legendre_tens_elem
 _jana_atom_site_U_Legendre_param_order
 _jana_atom_site_U_Legendre_param_coeff
 Sr   U11  1     0.0001(3)
 Sr   U22  1     0.0019(3)
 Sr   U33  1    -0.0005(3)
 Sr   U12  1     0.0003(3)
 Sr   U13  1     0.0012(2)
 Sr   U23  1     0.0011(2)
 Sr   U11  2     0
 Sr   U22  2     0
 Sr   U33  2     0
 Sr   U12  2     0
 Sr   U13  2     0
 Sr   U23  2     0

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
 ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  B O3 . 1_6555 1.422(8) 1.422(8) 1.422(8) ?
  B O3 . 3_7665 1.436(8) 1.436(8) 1.436(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _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_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?




#=======================================================================
data_III
_database_code_depnum_ccdc_archive 'CCDC 1572590'
#=======================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 O5 Sr2'
_chemical_formula_weight                 276.9
_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                           9.4662(11)
_cell_length_b                           13.2754(7)
_cell_length_c                           11.8671(16)
_cell_angle_alpha                        88.815(11)
_cell_angle_beta                         91.651(11)
_cell_angle_gamma                        91.473(11)
_cell_volume                             1489.9(3)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.7384(9)
1 0 0
0 1 0
0 0 1
2 0.2616(9)
-0.3333 1.3333 0
0.6667 0.3333 0
0 0 -1

_cell_formula_units_Z                    12

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            583
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.7028
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1512

_exptl_absorpt_coefficient_mu            21.405
_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              295
_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                    42872
_diffrn_reflns_theta_min                 3.44
_diffrn_reflns_theta_max                 27.98
_diffrn_reflns_theta_full                27.58
_diffrn_measured_fraction_theta_max      0.95
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0618
_diffrn_reflns_av_unetI/netI             0.0609
_diffrn_reflns_limit_h_min               -12
_diffrn_reflns_limit_h_max               12
_diffrn_reflns_limit_k_min               -17
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -15
_diffrn_reflns_limit_l_max               15
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     11221
_reflns_number_gt                        4809
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0400
_refine_ls_wR_factor_gt                  0.0402
_refine_ls_R_factor_all                  0.1299
_refine_ls_wR_factor_ref                 0.0582
_refine_ls_goodness_of_fit_ref           1.12
_refine_ls_goodness_of_fit_gt            1.22
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 11221
_refine_ls_number_parameters             486
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0429
_refine_ls_shift/su_mean                 0.0095
_refine_diff_density_max                 1.08
_refine_diff_density_min                 -0.96
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               790(30)
_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
 B    0.0013  0.0007
 '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'
 Sr  -1.5307  3.2498
 '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
  Sr1 Sr 0.70892(8) 0.09510(6) 0.34759(6) Uani 0.0209(2) 2 1 d . . .
  Sr2 Sr 0.04720(8) 0.92415(5) 0.36218(6) Uani 0.0196(2) 2 1 d . . .
  Sr3 Sr 0.37774(8) 0.75776(6) 0.35632(7) Uani 0.0267(3) 2 1 d . . .
  Sr4 Sr 0.71458(8) 0.60563(6) 0.35623(6) Uani 0.0235(2) 2 1 d . . .
  Sr5 Sr 0.04627(8) 0.43538(6) 0.36293(6) Uani 0.0219(2) 2 1 d . . .
  Sr6 Sr 0.38104(8) 0.27060(6) 0.36092(7) Uani 0.0245(2) 2 1 d . . .
  Sr7 Sr 0.38232(8) 0.00104(5) 0.16754(6) Uani 0.0209(2) 2 1 d . . .
  Sr8 Sr 0.73464(8) 0.84858(6) 0.12191(6) Uani 0.0208(2) 2 1 d . . .
  Sr9 Sr 0.06011(8) 0.67659(6) 0.12282(6) Uani 0.0210(2) 2 1 d . . .
  Sr10 Sr 0.38921(8) 0.50987(5) 0.13384(6) Uani 0.0200(2) 2 1 d . . .
  Sr11 Sr 0.71972(8) 0.34256(5) 0.15101(6) Uani 0.0197(2) 2 1 d . . .
  Sr12 Sr 0.05373(8) 0.17209(5) 0.15907(6) Uani 0.0195(2) 2 1 d . . .
  O1 O 0.5581(6) 0.9116(4) 0.6442(5) Uani 0.0310(19) 2 1 d . . .
  O2 O 0.8883(5) 0.7460(4) 0.6484(4) Uani 0.0233(18) 2 1 d . . .
  O3 O 0.2175(5) 0.5739(4) 0.6596(4) Uani 0.0266(18) 2 1 d . . .
  O4 O 0.5506(6) 0.4317(4) 0.6725(4) Uani 0.0283(19) 2 1 d . . .
  O5 O 0.8863(6) 0.2686(4) 0.6840(4) Uani 0.0273(18) 2 1 d . . .
  O6 O 0.2079(6) 0.1227(5) 0.6777(5) Uani 0.044(2) 2 1 d . . .
  O7 O 0.5487(6) 0.1842(4) 0.8312(5) Uani 0.039(2) 2 1 d . . .
  O8 O 0.8972(6) 0.0181(4) 0.8283(4) Uani 0.0244(18) 2 1 d . . .
  O9 O 0.2075(5) 0.8379(4) 0.8451(4) Uani 0.0200(17) 2 1 d . . .
  O10 O 0.5555(6) 0.6722(4) 0.8354(5) Uani 0.038(2) 2 1 d . . .
  O11 O 0.8780(6) 0.5053(4) 0.8305(4) Uani 0.0284(19) 2 1 d . . .
  O12 O 0.2140(6) 0.3378(4) 0.8372(4) Uani 0.033(2) 2 1 d . . .
  O13 O 0.3640(6) 0.9772(4) 0.8592(5) Uani 0.033(2) 2 1 d . . .
  O14 O 0.6912(6) 0.8194(4) 0.8830(6) Uani 0.050(3) 2 1 d . . .
  O15 O 0.6794(6) 0.3142(4) 0.9254(5) Uani 0.042(2) 2 1 d . . .
  O16 O 0.0047(5) 0.1471(4) 0.9471(4) Uani 0.0223(17) 2 1 d . . .
  O17 O 0.0242(14) 0.6417(10) 0.8702(11) Uiso 0.027(3) 2 0.5 d . . .
  O18 O 0.3560(13) 0.4746(9) 0.8905(10) Uiso 0.017(3) 2 0.5 d . . .
  O19 O 0.0179(14) 0.6484(10) 0.9076(11) Uiso 0.027(4) 2 0.5 d . . .
  O20 O 0.3481(14) 0.4793(10) 0.9267(10) Uiso 0.024(3) 2 0.5 d . . .
  O21 O 0.6921(6) 0.5570(4) 0.5724(5) Uani 0.039(2) 2 1 d . . .
  O22 O 0.0258(5) 0.3911(3) 0.5769(4) Uani 0.0255(18) 2 1 d . . .
  O23 O 0.3692(5) 0.2274(4) 0.5711(4) Uani 0.0274(18) 2 1 d . . .
  O24 O 0.6843(6) 0.0673(4) 0.6140(5) Uani 0.034(2) 2 1 d . . .
  O25 O 0.0218(6) 0.9003(4) 0.6167(5) Uani 0.033(2) 2 1 d . . .
  O26 O 0.3476(6) 0.7279(4) 0.6336(5) Uani 0.037(2) 2 1 d . . .
  O27 O 0.7022(6) 0.9434(4) 0.4807(4) Uani 0.037(2) 2 1 d . . .
  O28 O 0.0499(6) 0.7702(4) 0.4961(4) Uani 0.040(2) 2 1 d . . .
  O29 O 0.3570(7) 0.6122(4) 0.4948(5) Uani 0.050(2) 2 1 d . . .
  O30 O 0.4843(7) 0.2314(6) 0.0032(5) Uani 0.088(4) 2 1 d . . .
  O31 O 0.7923(6) 0.0515(4) 0.9979(4) Uani 0.0329(19) 2 1 d . . .
  O32 O 0.8428(13) 0.5561(10) 0.0030(11) Uiso 0.045(4) 2 0.5 d . . .
  O33 O 0.1556(13) 0.3912(9) 0.0057(10) Uiso 0.036(3) 2 0.5 d . . .
  B1 B 0.6430(9) 0.9751(7) 0.5839(8) Uani 0.023(3) 2 1 d . . .
  B2 B 0.9808(9) 0.8046(7) 0.5889(7) Uani 0.016(3) 2 1 d . . .
  B3 B 0.3034(9) 0.6363(6) 0.5995(7) Uani 0.015(3) 2 1 d . . .
  B4 B 0.6285(10) 0.4676(7) 0.5849(7) Uani 0.021(3) 2 1 d . . .
  B5 B 0.9570(9) 0.3032(6) 0.5922(7) Uani 0.017(3) 2 1 d . . .
  B6 B 0.2945(10) 0.1412(6) 0.5899(7) Uani 0.018(3) 2 1 d . . .
  B7 B 0.2588(9) 0.9162(7) 0.9012(8) Uani 0.019(3) 2 1 d . . .
  B8 B 0.5902(9) 0.7493(6) 0.9022(7) Uani 0.015(3) 2 1 d . . .
  B9 B 0.9167(9) 0.5767(7) 0.9018(7) Uani 0.018(3) 2 1 d . . .
  B10 B 0.2447(9) 0.4102(6) 0.9114(7) Uani 0.018(3) 2 1 d . . .
  B11 B 0.5785(10) 0.2440(7) 0.9194(7) Uani 0.018(3) 2 1 d . . .
  B12 B 0.9062(9) 0.0735(6) 0.9230(7) Uani 0.016(3) 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
 Sr1 Sr 0.0176(4) 0.0190(4) 0.0260(4) 0.0004(3) 0.0014(3) 0.0043(3)
 Sr2 Sr 0.0190(4) 0.0143(4) 0.0255(4) 0.0015(3) 0.0031(3) 0.0014(3)
 Sr3 Sr 0.0195(4) 0.0142(4) 0.0464(5) 0.0021(3) 0.0031(4) 0.0038(3)
 Sr4 Sr 0.0196(4) 0.0202(4) 0.0308(4) 0.0029(3) 0.0034(3) 0.0002(3)
 Sr5 Sr 0.0175(4) 0.0173(4) 0.0311(4) 0.0031(3) 0.0035(3) 0.0003(3)
 Sr6 Sr 0.0201(4) 0.0211(4) 0.0324(4) 0.0025(3) 0.0055(3) 0.0062(3)
 Sr7 Sr 0.0174(4) 0.0164(4) 0.0290(4) 0.0001(3) -0.0003(3) -0.0042(3)
 Sr8 Sr 0.0211(4) 0.0186(4) 0.0232(4) 0.0023(3) 0.0010(3) -0.0046(3)
 Sr9 Sr 0.0219(4) 0.0190(4) 0.0222(4) 0.0025(3) -0.0023(3) -0.0018(3)
 Sr10 Sr 0.0199(4) 0.0169(4) 0.0235(4) 0.0039(3) -0.0005(3) -0.0028(3)
 Sr11 Sr 0.0210(4) 0.0165(4) 0.0216(4) 0.0017(3) -0.0011(3) -0.0032(3)
 Sr12 Sr 0.0181(4) 0.0190(4) 0.0214(4) 0.0020(3) -0.0002(3) -0.0018(3)
 O1 O 0.031(3) 0.025(3) 0.037(3) 0.002(3) 0.005(3) -0.001(3)
 O2 O 0.021(3) 0.026(3) 0.023(3) -0.001(3) 0.004(2) -0.005(2)
 O3 O 0.026(3) 0.025(3) 0.029(3) 0.001(3) 0.005(3) 0.007(2)
 O4 O 0.024(3) 0.042(4) 0.019(3) 0.003(3) -0.001(2) 0.000(3)
 O5 O 0.031(3) 0.036(3) 0.015(3) -0.002(3) 0.006(2) -0.007(2)
 O6 O 0.031(4) 0.072(5) 0.029(3) -0.015(3) 0.011(3) -0.007(3)
 O7 O 0.057(4) 0.023(3) 0.035(4) -0.001(3) -0.014(3) -0.012(3)
 O8 O 0.033(3) 0.024(3) 0.017(3) -0.003(3) 0.007(2) -0.002(2)
 O9 O 0.023(3) 0.014(3) 0.023(3) 0.001(2) 0.001(2) -0.003(2)
 O10 O 0.050(4) 0.027(3) 0.036(4) -0.006(3) -0.012(3) -0.007(3)
 O11 O 0.032(3) 0.013(3) 0.040(4) -0.002(3) -0.011(3) -0.009(3)
 O12 O 0.041(4) 0.027(3) 0.032(3) 0.005(3) -0.004(3) -0.009(3)
 O13 O 0.020(3) 0.022(3) 0.056(4) -0.005(3) 0.004(3) -0.003(3)
 O14 O 0.027(4) 0.015(3) 0.107(6) -0.006(3) -0.002(4) 0.006(3)
 O15 O 0.033(4) 0.014(3) 0.077(5) -0.005(3) -0.005(3) 0.006(3)
 O16 O 0.020(3) 0.019(3) 0.028(3) -0.005(2) -0.003(2) -0.005(2)
 O21 O 0.035(4) 0.028(3) 0.052(4) -0.004(3) -0.001(3) 0.005(3)
 O22 O 0.027(3) 0.011(3) 0.039(3) -0.003(2) 0.009(3) -0.002(2)
 O23 O 0.023(3) 0.025(3) 0.034(3) -0.006(3) 0.000(2) 0.000(2)
 O24 O 0.030(3) 0.011(3) 0.061(4) -0.005(3) 0.006(3) -0.013(3)
 O25 O 0.033(4) 0.021(3) 0.047(4) 0.003(3) 0.000(3) -0.009(3)
 O26 O 0.032(4) 0.014(3) 0.066(4) -0.009(3) 0.000(3) -0.010(3)
 O27 O 0.057(4) 0.024(3) 0.031(3) -0.007(3) 0.019(3) -0.005(3)
 O28 O 0.052(4) 0.039(4) 0.029(3) -0.009(3) 0.020(3) -0.010(3)
 O29 O 0.080(5) 0.037(4) 0.034(4) 0.004(4) 0.018(3) -0.014(3)
 O30 O 0.073(6) 0.146(8) 0.048(5) 0.026(6) 0.037(4) -0.008(5)
 O31 O 0.035(4) 0.038(3) 0.025(3) -0.016(3) 0.006(3) -0.013(3)
 B1 B 0.014(5) 0.026(5) 0.030(5) 0.006(4) -0.005(4) -0.003(4)
 B2 B 0.021(5) 0.017(5) 0.010(4) 0.006(4) 0.000(4) 0.000(3)
 B3 B 0.014(5) 0.013(4) 0.018(4) -0.001(4) -0.002(4) 0.001(3)
 B4 B 0.023(5) 0.024(5) 0.016(5) 0.005(4) -0.003(4) -0.002(4)
 B5 B 0.021(5) 0.011(4) 0.019(4) 0.006(4) -0.004(4) -0.002(4)
 B6 B 0.027(5) 0.012(4) 0.016(4) 0.007(4) 0.000(4) -0.008(4)
 B7 B 0.012(5) 0.017(5) 0.028(5) -0.004(4) 0.006(4) -0.005(4)
 B8 B 0.009(4) 0.019(5) 0.017(4) 0.003(4) -0.008(3) -0.003(4)
 B9 B 0.018(5) 0.019(5) 0.018(4) -0.007(4) -0.001(4) -0.002(4)
 B10 B 0.020(5) 0.013(4) 0.022(5) 0.005(4) 0.007(4) 0.000(4)
 B11 B 0.023(5) 0.023(5) 0.010(4) 0.006(4) 0.004(4) 0.001(4)
 B12 B 0.021(5) 0.006(4) 0.022(5) 0.002(4) -0.006(4) -0.002(3)

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
  O27 B1 . . 1.437(11) ?
  O27 B6 . 2_666 1.416(10) ?
  O28 B2 . 1_455 1.388(10) ?
  O28 B5 . 2_666 1.445(10) ?
  O29 B3 . . 1.401(10) ?
  O29 B4 . 2_666 1.446(11) ?
  O30 B8 . 2_666 1.375(11) ?
  O30 B11 . 1_554 1.360(11) ?
  O31 B7 . 2_667 1.384(10) ?
  O31 B12 . . 1.438(10) ?
  O32 B9 . 1_554 1.425(15) ?
  O32 B10 . 2_666 1.415(16) ?
  O33 B9 . 2_666 1.390(15) ?
  O33 B10 . 1_554 1.435(15) ?

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
  B1 O27 B6 . . 2_666 141.1(7) ?
  B2 O28 B5 1_455 . 2_666 144.0(7) ?
  B3 O29 B4 . . 2_666 144.5(7) ?
  B8 O30 B11 2_666 . 1_554 159.9(8) ?
  B7 O31 B12 2_667 . . 139.7(6) ?
  B9 O32 B10 1_554 . 2_666 149.2(11) ?
  B9 O33 B10 2_666 . 1_554 151.6(11) ?

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
 ? ? ? ? ? ? ? ? ? ? ?




#=======================================================================
data_Iv
_database_code_depnum_ccdc_archive 'CCDC 1572591'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 O5 Sr2'
_chemical_formula_weight                 276.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_space_group_ssg_name                    'P-1(\a\b\g)0'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1,-x2,-x3,-x4

_cell_length_a                           3.9001(11)
_cell_length_b                           5.3685(7)
_cell_length_c                           11.8671(16)
_cell_angle_alpha                        89.994(11)
_cell_angle_beta                         92.008(11)
_cell_angle_gamma                        90.038(11)
_cell_volume                             248.32(8)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.7381(9)
1 0 0
0 1 0
0 0 1
2 0.2619(9)
-1 0 0
0 1 0
0 0 -1


_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1 -0.166667  0.333333  0.000000

_jana_cell_commen_supercell_matrix_1_1   2
_jana_cell_commen_supercell_matrix_1_2   -2
_jana_cell_commen_supercell_matrix_1_3   0
_jana_cell_commen_supercell_matrix_2_1   1
_jana_cell_commen_supercell_matrix_2_2   2
_jana_cell_commen_supercell_matrix_2_3   0
_jana_cell_commen_supercell_matrix_3_1   0
_jana_cell_commen_supercell_matrix_3_2   0
_jana_cell_commen_supercell_matrix_3_3   1
_jana_cell_commen_t_section_1            0

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            2199
_cell_measurement_theta_min              4.15
_cell_measurement_theta_max              27.62
_cell_measurement_temperature            583
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.7028
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     252

_exptl_absorpt_coefficient_mu            21.549
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.269
_exptl_crystal_size_mid                  0.145
_exptl_crystal_size_min                  0.105
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.037
_exptl_absorpt_correction_T_max          0.186
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              295
_diffrn_source                           'fine-focus sealed X-ray tube'
_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          'graphite'
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.1783
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    42872
_diffrn_reflns_theta_min                 3.44
_diffrn_reflns_theta_max                 27.97
_diffrn_reflns_theta_full                27.58
_diffrn_measured_fraction_theta_max      0.95
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0618
_diffrn_reflns_av_unetI/netI             0.0609
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -7
_diffrn_reflns_limit_k_max               7
_diffrn_reflns_limit_l_min               -15
_diffrn_reflns_limit_l_max               15
_diffrn_reflns_limit_index_m_1_min       -3
_diffrn_reflns_limit_index_m_1_max       3
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     11221
_reflns_number_gt                        4809
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0412
_refine_ls_wR_factor_gt                  0.0423
_refine_ls_R_factor_all                  0.1317
_refine_ls_wR_factor_ref                 0.0601
_refine_ls_goodness_of_fit_ref           1.15
_refine_ls_goodness_of_fit_gt            1.26
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 11221
_refine_ls_number_parameters             366
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0140
_refine_ls_shift/su_mean                 0.0006
_refine_diff_density_max                 1.15
_refine_diff_density_min                 -1.12
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               790(30)
_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
 B    0.0013  0.0007
 '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'
 Sr  -1.5307  3.2498
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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
  Sr1 Sr 1.22906(9) 0.90884(7) 0.35769(3) Uani 0.02280(11) 2 1 d . . .
  Sr2 Sr 0.76227(9) 0.40663(6) 0.14340(3) Uani 0.02036(11) 2 1 d . . .
  O1a O 1.2515(6) 0.4030(5) 0.66439(19) Uani 0.0289(8) 2 1 d . . .
  O1b O 0.7483(7) 0.8992(6) 0.8355(2) Uani 0.0308(9) 2 1 d . . .
  O2a O 0.7471(14) 0.3294(9) 0.8807(5) Uani 0.050(2) 2 0.3333 d . . .
  O2a' O 0.7177(12) 0.2994(8) 0.9445(4) Uani 0.0263(14) 2 0.3333 d . . .
  O2a'' O 0.766(3) 0.306(2) 0.8874(8) Uiso 0.022(2) 2 0.1667 d . . .
  O2a''' O 0.740(3) 0.308(2) 0.9229(9) Uiso 0.024(2) 2 0.1667 d . . .
  O2b O 1.2759(9) 0.8149(6) 0.5728(3) Uani 0.0293(11) 2 0.5 d . . .
  O2b' O 1.2372(9) 0.8119(6) 0.6238(3) Uani 0.0345(12) 2 0.5 d . . .
  O3a O 0.5130(9) 0.5857(7) 0.4911(3) Uani 0.0405(13) 2 0.5 d . . .
  O3b O 0.4959(13) -0.0735(10) 0.0013(4) Uani 0.067(2) 2 0.3333 d . . .
  O3b' O 0.549(3) -0.0540(16) 0.0042(9) Uiso 0.045(2) 2 0.1667 d . . .
  B1 B 1.3265(10) 0.5775(8) 0.5898(3) Uani 0.0178(12) 2 1 d . . .
  B2 B 0.6755(10) 0.0717(8) 0.9097(3) Uani 0.0172(11) 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
 Sr1 Sr 0.01688(19) 0.01957(19) 0.03197(19) 0.00114(14) 0.00123(13) 0.00408(15)
 Sr2 Sr 0.01757(19) 0.01963(19) 0.02392(17) 0.00163(14) 0.00149(13) -0.00292(13)
 O1a O 0.0305(15) 0.0308(14) 0.0256(13) -0.0048(12) 0.0049(11) 0.0011(11)
 O1b O 0.0358(17) 0.0261(15) 0.0305(15) 0.0075(13) 0.0002(12) -0.0092(12)
 O2a O 0.031(4) 0.019(3) 0.100(5) 0.000(2) -0.006(3) 0.008(3)
 O2a' O 0.028(2) 0.016(2) 0.035(3) 0.0011(16) -0.0035(19) -0.0026(18)
 O2b O 0.030(2) 0.0173(17) 0.041(2) 0.0013(14) 0.0022(15) 0.0017(15)
 O2b' O 0.030(2) 0.0172(17) 0.057(2) 0.0056(14) 0.0075(17) -0.0078(16)
 O3a O 0.055(3) 0.0363(19) 0.0315(19) 0.0130(17) 0.0214(18) 0.0036(15)
 O3b O 0.067(5) 0.095(5) 0.039(3) -0.021(4) 0.027(3) 0.005(3)
 B1 B 0.014(2) 0.021(2) 0.0182(18) 0.0031(17) -0.0006(14) -0.0029(17)
 B2 B 0.017(2) 0.017(2) 0.0182(17) 0.0011(16) 0.0017(14) -0.0010(16)

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
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1
    2    2
    3    3

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
 _atom_site_occ_special_func_atom_site_label
 _atom_site_occ_special_func_crenel_c
 _atom_site_occ_special_func_crenel_w
 Sr2  0.42  1
 O2a  0.8333  0.3333
 O2a'  0.167  0.3333
 O2a''  0.5  0.3333
 O2a'''  0.5  0.3333
 O2b  0.37  0.5
 O2b'  0.87  0.5
 O3a  0.75  0.5
 O3b  0.1669  0.3333
 O3b'  0.5  0.3333
 B2  0.49  1

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Sr1     x  1     0.01058(9)      -0.00785(10)
 Sr1     y  1    -0.01470(6)       0.00751(7)
 Sr1     z  1    -0.00272(3)      -0.00003(3)
 Sr1     x  2    -0.00026(12)     -0.00645(12)
 Sr1     y  2     0.00038(8)       0.00380(8)
 Sr1     z  2     0.00024(4)      -0.00621(4)
 Sr1     x  3     0                0.00084(10)
 Sr1     y  3     0               -0.00592(7)
 Sr1     z  3     0               -0.00223(3)
 O1a     x  1    -0.0144(7)       -0.0457(7)
 O1a     y  1     0.0137(5)        0.0351(5)
 O1a     z  1    -0.0042(2)        0.0193(2)
 O1a     x  2    -0.0058(8)       -0.0213(8)
 O1a     y  2     0.0003(5)        0.0064(5)
 O1a     z  2    -0.0025(2)        0.0056(2)
 O1a     x  3     0               -0.0253(6)
 O1a     y  3     0                0.0135(4)
 O1a     z  3     0                0.00131(19)
 O1b     x  1    -0.0038(7)       -0.0058(7)
 O1b     y  1     0.0061(11)       0.0239(15)
 O1b     z  1     0.0035(5)       -0.0090(7)
 O1b     x  2     0.0032(9)        0.0021(8)
 O1b     y  2    -0.0024(11)       0.0181(7)
 O1b     z  2    -0.0013(5)       -0.0067(3)
 B1      x  1     0.0041(11)      -0.0219(11)
 B1      y  1     0.0127(8)       -0.0101(8)
 B1      z  1    -0.0029(3)       -0.0014(3)
 B1      x  2     0.0011(13)      -0.0054(13)
 B1      y  2     0.0003(9)       -0.0019(9)
 B1      z  2    -0.0043(4)        0.0042(4)
 B1      x  3     0                0.002(2)
 B1      y  3     0               -0.0031(14)
 B1      z  3     0               -0.0039(6)

loop_
 _jana_atom_site_displace_Legendre_atom_site_label
 _jana_atom_site_displace_Legendre_axis
 _jana_atom_site_displace_Legendre_param_order
 _jana_atom_site_displace_Legendre_param_coeff
 Sr2     x  1     0.0082(3)
 Sr2     y  1     0.0263(2)
 Sr2     z  1    -0.03208(8)
 Sr2     x  2     0.0052(2)
 Sr2     y  2     0.00195(16)
 Sr2     z  2     0.00472(8)
 Sr2     x  3     0.0081(7)
 Sr2     y  3     0.0132(5)
 Sr2     z  3     0.0030(2)
 Sr2     x  4    -0.0128(4)
 Sr2     y  4     0.0039(3)
 Sr2     z  4     0.00617(13)
 Sr2     x  5     0.0099(9)
 Sr2     y  5     0.0034(6)
 Sr2     z  5    -0.0089(3)
 Sr2     x  6     0
 Sr2     y  6     0
 Sr2     z  6     0
 O2a     x  1     0.027(2)
 O2a     y  1    -0.0110(14)
 O2a     z  1    -0.0233(7)
 O2a     x  2     0
 O2a     y  2     0
 O2a     z  2     0
 O2a'    x  1     0.012(2)
 O2a'    y  1     0.0103(13)
 O2a'    z  1    -0.0211(7)
 O2a'    x  2     0
 O2a'    y  2     0
 O2a'    z  2     0
 O2a''   x  1    -0.006(5)
 O2a''   y  1     0.005(3)
 O2a''   z  1    -0.0205(12)
 O2a''   x  2     0
 O2a''   y  2     0
 O2a''   z  2     0
 O2a'''  x  1    -0.003(5)
 O2a'''  y  1     0.004(4)
 O2a'''  z  1    -0.0162(12)
 O2a'''  x  2     0
 O2a'''  y  2     0
 O2a'''  z  2     0
 O2b     x  1    -0.0134(15)
 O2b     y  1    -0.0163(10)
 O2b     z  1     0.0029(5)
 O2b     x  2     0.013(3)
 O2b     y  2     0.0109(17)
 O2b     z  2    -0.0079(8)
 O2b'    x  1     0.0018(17)
 O2b'    y  1     0.0177(10)
 O2b'    z  1    -0.0186(6)
 O2b'    x  2    -0.014(3)
 O2b'    y  2    -0.0202(18)
 O2b'    z  2     0.0107(9)
 O3a     x  1     0.0494(18)
 O3a     y  1     0.0072(11)
 O3a     z  1    -0.0068(5)
 O3a     x  2    -0.087(3)
 O3a     y  2    -0.0043(18)
 O3a     z  2    -0.0118(8)
 O3b     x  1     0.022(2)
 O3b     y  1     0.0483(17)
 O3b     z  1     0.0056(7)
 O3b     x  2     0
 O3b     y  2     0
 O3b     z  2     0
 B2      x  1     0.011(3)
 B2      y  1     0.016(2)
 B2      z  1    -0.0145(10)
 B2      x  2     0.004(3)
 B2      y  2    -0.0010(18)
 B2      z  2     0.0030(8)
 B2      x  3    -0.010(8)
 B2      y  3    -0.016(6)
 B2      z  3     0.004(2)
 B2      x  4     0.008(5)
 B2      y  4    -0.016(3)
 B2      z  4    -0.0052(15)
 B2      x  5    -0.004(11)
 B2      y  5    -0.024(7)
 B2      z  5    -0.001(3)
 B2      x  6     0
 B2      y  6     0
 B2      z  6     0

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 O1b  0.001  0.029(3) -0.0097(11)  0.54  1

loop_
 _atom_site_U_Fourier_atom_site_label
 _atom_site_U_Fourier_tens_elem
 _atom_site_U_Fourier_wave_vector_seq_id
 _atom_site_U_Fourier_param_cos
 _atom_site_U_Fourier_param_sin
 Sr1     U11  1     0.0006(2)      0.0006(2)
 Sr1     U22  1    -0.0020(2)      0.00134(20)
 Sr1     U33  1    -0.0027(2)     -0.0047(2)
 Sr1     U12  1     0.00021(15)   -0.00144(15)
 Sr1     U13  1    -0.00146(16)   -0.00047(17)
 Sr1     U23  1     0.00072(16)    0.00150(17)
 Sr1     U11  2    -0.0005(3)      0.0013(3)
 Sr1     U22  2    -0.0007(2)      0.0011(2)
 Sr1     U33  2    -0.0073(3)     -0.0014(3)
 Sr1     U12  2    -0.00037(18)   -0.00090(19)
 Sr1     U13  2     0.0005(2)     -0.0006(2)
 Sr1     U23  2    -0.0025(2)     -0.0001(2)
 Sr1     U11  3     0             -0.0002(2)
 Sr1     U22  3     0             -0.00125(20)
 Sr1     U33  3     0              0.0023(2)
 Sr1     U12  3     0             -0.00012(15)
 Sr1     U13  3     0             -0.00067(16)
 Sr1     U23  3     0             -0.00006(17)
 O1a     U11  1     0.005(2)       0.0082(19)
 O1a     U22  1     0.0032(18)     0.0074(18)
 O1a     U33  1     0.0066(18)    -0.0051(16)
 O1a     U12  1    -0.0034(14)    -0.0052(14)
 O1a     U13  1     0.0051(14)     0.0019(14)
 O1a     U23  1    -0.0012(14)    -0.0016(14)
 O1a     U11  2    -0.004(2)       0.005(2)
 O1a     U22  2     0.0017(19)     0.0003(18)
 O1a     U33  2     0.0091(18)     0.0004(18)
 O1a     U12  2     0.0018(16)    -0.0038(14)
 O1a     U13  2     0.0016(15)     0.0020(15)
 O1a     U23  2     0.0035(15)     0.0023(14)
 O1a     U11  3     0              0.0053(17)
 O1a     U22  3     0              0.0048(15)
 O1a     U33  3     0             -0.0007(14)
 O1a     U12  3     0             -0.0061(11)
 O1a     U13  3     0             -0.0007(12)
 O1a     U23  3     0             -0.0008(12)
 O1b     U11  1    -0.0007(18)     0.0042(19)
 O1b     U22  1     0.0001(16)     0.0054(16)
 O1b     U33  1    -0.0104(16)     0.0028(17)
 O1b     U12  1    -0.0002(13)     0.0006(13)
 O1b     U13  1     0.0020(13)     0.0009(14)
 O1b     U23  1     0.0060(12)    -0.0039(13)
 O1b     U11  2    -0.008(2)       0.015(3)
 O1b     U22  2    -0.0020(18)     0.0011(19)
 O1b     U33  2    -0.0042(20)     0.0053(19)
 O1b     U12  2    -0.0010(16)     0.0022(16)
 O1b     U13  2     0.0033(16)    -0.0030(17)
 O1b     U23  2     0.0053(15)    -0.0041(15)

loop_
 _jana_atom_site_U_Legendre_atom_site_label
 _jana_atom_site_U_Legendre_tens_elem
 _jana_atom_site_U_Legendre_param_order
 _jana_atom_site_U_Legendre_param_coeff
 Sr2     U11  1     0.0009(3)
 Sr2     U22  1     0.0027(3)
 Sr2     U33  1    -0.0030(3)
 Sr2     U12  1     0.0009(2)
 Sr2     U13  1     0.0001(2)
 Sr2     U23  1     0.0000(2)
 Sr2     U11  2     0.0006(5)
 Sr2     U22  2    -0.0028(4)
 Sr2     U33  2     0.0062(5)
 Sr2     U12  2    -0.0007(3)
 Sr2     U13  2     0.0027(4)
 Sr2     U23  2    -0.0017(4)
 Sr2     U11  3     0.0002(6)
 Sr2     U22  3     0.0005(5)
 Sr2     U33  3    -0.0048(5)
 Sr2     U12  3    -0.0011(4)
 Sr2     U13  3     0.0013(4)
 Sr2     U23  3     0.0006(4)
 Sr2     U11  4    -0.0011(9)
 Sr2     U22  4    -0.0034(8)
 Sr2     U33  4     0.0058(8)
 Sr2     U12  4     0.0019(6)
 Sr2     U13  4     0.0031(6)
 Sr2     U23  4    -0.0024(7)
 O2a     U11  1    -0.005(6)
 O2a     U22  1    -0.005(4)
 O2a     U33  1    -0.046(7)
 O2a     U12  1    -0.003(4)
 O2a     U13  1     0.012(5)
 O2a     U23  1    -0.009(4)
 O2a     U11  2     0
 O2a     U22  2     0
 O2a     U33  2     0
 O2a     U12  2     0
 O2a     U13  2     0
 O2a     U23  2     0
 O2a'    U11  1     0
 O2a'    U22  1     0
 O2a'    U33  1     0.049(5)
 O2a'    U12  1     0
 O2a'    U13  1     0
 O2a'    U23  1     0
 O2a'    U11  2     0
 O2a'    U22  2     0
 O2a'    U33  2     0
 O2a'    U12  2     0
 O2a'    U13  2     0
 O2a'    U23  2     0
 O3b     U11  1     0.033(8)
 O3b     U22  1     0.108(8)
 O3b     U33  1     0.018(6)
 O3b     U12  1    -0.019(6)
 O3b     U13  1     0.024(5)
 O3b     U23  1     0.019(5)
 O3b     U11  2     0
 O3b     U22  2     0
 O3b     U33  2     0
 O3b     U12  2     0
 O3b     U13  2     0
 O3b     U23  2     0

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
 ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  B1 O1a . . 1.361(14) 1.354(14) 1.371(14) ?
  B1 O2b . . 1.337(14) 1.318(15) 1.362(15) ?
  B1 O2b' . . 1.340(15) 1.318(15) 1.363(15) ?
  B1 O3a . 1_6555 1.405(15) 1.391(16) 1.427(16) ?
  B1 O3a . 2_7665 1.437(15) 1.412(16) 1.450(16) ?
  B2 O1b . 1_5455 1.33(7) 1.31(8) 1.35(8) ?
  B2 O2a . . 1.35(7) 1.33(8) 1.38(8) ?
  B2 O2a' . . 1.34(7) 1.34(7) 1.35(7) ?
  B2 O2a'' . . 1.38(8) 1.35(8) 1.40(8) ?
  B2 O2a''' . . 1.33(8) 1.32(8) 1.33(8) ?
  B2 O3b . 1_5565 1.40(7) 1.35(8) 1.45(8) ?
  B2 O3b . 2_6565 1.38(7) 1.37(8) 1.39(8) ?
  B2 O3b' . 1_5565 1.43(8) 1.39(8) 1.47(8) ?
  B2 O3b' . 2_6565 1.40(8) 1.36(8) 1.44(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
  O1a B1 O2b . . . 127.5(10) 124.8(10) 129.7(10) ?
  O1a B1 O2b' . . . 124.5(10) 123.9(10) 125.3(10) ?
  O1a B1 O3a . . 1_6555 122.0(10) 120.2(10) 123.3(10) ?
  O1a B1 O3a . . 2_7665 110.5(9) 109.7(9) 111.8(9) ?
  O2b B1 O3a . . 2_7665 122.0(10) 120.6(10) 123.4(10) ?
  O2b' B1 O3a . . 1_6555 113.4(10) 112.7(9) 114.4(10) ?
  O1b B2 O2a 1_5455 . . 124(6) 122(6) 127(5) ?
  O1b B2 O2a' 1_5455 . . 126(6) 125(5) 128(6) ?
  O1b B2 O2a'' 1_5455 . . 118(6) 116(5) 120(6) ?
  O1b B2 O2a''' 1_5455 . . 136(6) 135(6) 138(6) ?
  O1b B2 O3b 1_5455 . 1_5565 113(5) 111(5) 114(5) ?
  O1b B2 O3b 1_5455 . 2_6565 123(5) 121(5) 126(6) ?
  O1b B2 O3b' 1_5455 . 1_5565 106(5) 106(5) 107(5) ?
  O1b B2 O3b' 1_5455 . 2_6565 127(6) 127(6) 128(6) ?
  O2a B2 O3b . . 2_6565 112(5) 112(5) 113(5) ?
  O2a' B2 O3b . . 1_5565 121(5) 121(5) 121(5) ?
  O2a'' B2 O2a''' . . . 18.9(14) 18.2(14) 19.6(14) ?
  O2a'' B2 O3b' . . 1_5565 135(6) 133(6) 137(6) ?
  O2a'' B2 O3b' . . 2_6565 113(5) 111(5) 114(5) ?
  O2a''' B2 O3b' . . 1_5565 116(5) 115(5) 117(5) ?
  O2a''' B2 O3b' . . 2_6565 96(5) 95(5) 97(5) ?
  O3b' B2 O3b' 1_5565 . 2_6565 28.6(16) 27.8(15) 29.5(17) ?

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_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?



#=======================================================================
data_v
_database_code_depnum_ccdc_archive 'CCDC 1572592'
#=======================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 O5 Sr2'
_chemical_formula_weight                 276.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                           3.9125
_cell_length_b                           5.3699
_cell_length_c                           11.8732
_cell_angle_alpha                        90
_cell_angle_beta                         91.849
_cell_angle_gamma                        90
_cell_volume                             249.3229

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            939
_cell_measurement_theta_min              4.15
_cell_measurement_theta_max              27.16
_cell_measurement_temperature            668
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6878
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     252

_exptl_absorpt_coefficient_mu            21.613
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.222
_exptl_crystal_size_mid                  0.079
_exptl_crystal_size_min                  0.011
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.103
_exptl_absorpt_correction_T_max          0.773
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              295
_diffrn_source                           'fine-focus sealed X-ray tube'
_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          'graphite'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.1783
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    2432
_diffrn_reflns_theta_min                 3.43
_diffrn_reflns_theta_max                 28.22
_diffrn_reflns_theta_full                27.41
_diffrn_measured_fraction_theta_max      0.94
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0477
_diffrn_reflns_av_unetI/netI             0.0438
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -7
_diffrn_reflns_limit_k_max               7
_diffrn_reflns_limit_l_min               -15
_diffrn_reflns_limit_l_max               15
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     572
_reflns_number_gt                        463
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0299
_refine_ls_wR_factor_gt                  0.0306
_refine_ls_R_factor_all                  0.0443
_refine_ls_wR_factor_ref                 0.0355
_refine_ls_goodness_of_fit_ref           1.25
_refine_ls_goodness_of_fit_gt            1.22
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 572
_refine_ls_number_parameters             56
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0038
_refine_ls_shift/su_mean                 0.0003
_refine_diff_density_max                 0.59
_refine_diff_density_min                 -0.51
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               50(50)
_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
 B    0.0013  0.0007
 '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'
 Sr  -1.5307  3.2498
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_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
  Sr Sr 1.23349(13) 0.90193(10) 0.35875(5) Uani 0.0300(2) 4 1 d . . .
  O1 O 1.2538(11) 0.4053(8) 0.6668(4) Uani 0.0435(16) 4 1 d . . .
  O2 O 0.763(7) 0.325(5) 0.8816(15) Uani 0.044(6) 4 0.5 d . . .
  O2' O 0.731(6) 0.312(5) 0.9255(13) Uani 0.030(5) 4 0.5 d . . .
  O3 O 0.527(5) 0.5691(16) 0.4976(13) Uani 0.058(4) 4 0.5 d . . .
  B B 1.3272(17) 0.5774(12) 0.5902(6) Uani 0.024(2) 4 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
 Sr Sr 0.0193(4) 0.0256(4) 0.0449(5) -0.0020(2) 0.0004(3) 0.0076(3)
 O1 O 0.044(3) 0.040(3) 0.046(3) -0.015(2) 0.001(2) 0.014(2)
 O2 O 0.033(7) 0.015(5) 0.084(16) 0.001(4) 0.015(12) 0.015(11)
 O2' O 0.024(8) 0.022(6) 0.043(9) 0.000(5) -0.002(7) 0.010(7)
 O3 O 0.090(9) 0.048(8) 0.039(5) -0.008(9) 0.044(5) -0.003(8)
 B B 0.019(3) 0.025(3) 0.027(4) 0.003(3) 0.002(3) 0.002(3)

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
  Sr O1 . 3_766 2.532(4) ?
  Sr O1 . 3_866 2.623(4) ?
  Sr O1 . 4_564 2.506(5) ?
  Sr O2 . 2_756 3.110(18) ?
  Sr O2 . 3_766 3.104(19) ?
  Sr O2 . 4_564 2.38(3) ?
  Sr O2 . 4_664 2.54(3) ?
  Sr O2' . 2_756 2.605(16) ?
  Sr O2' . 4_564 2.64(2) ?
  Sr O2' . 4_664 2.58(2) ?
  Sr O3 . 1_655 2.666(14) ?
  Sr O3 . 3_766 3.175(12) ?

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
 ? ? ? ? ? ? ? ? ? ? ?



