#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/63/2226327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226327
loop_
_publ_author_name
'Vasiliev, Alexander D.'
'Cherepakhin, Alexander V.'
'Zaitsev, Alexander I.'
_publ_section_title
;
 The trigonal polymorph of strontium tetraborate, β-SrB₄O₇
;
_journal_coeditor_code           WM2345
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i48
_journal_paper_doi               10.1107/S1600536810019069
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Sr B4 O7'
_chemical_formula_moiety         'B4 O7, Sr'
_chemical_formula_structural     'Sr (B4 O7)'
_chemical_formula_sum            'B4 O7 Sr'
_chemical_formula_weight         242.86
_chemical_name_common            'Strontium tetraborate'
_chemical_name_systematic
;
strontium tetraborate
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   17.1450(10)
_cell_length_b                   17.1450(10)
_cell_length_c                   4.2527(5)
_cell_measurement_reflns_used    2820
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.38
_cell_volume                     1082.61(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10350
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    11.185
_exptl_absorpt_correction_T_max  0.2422
_exptl_absorpt_correction_T_min  0.0949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.3526(5)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ellipsoidal
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.492
_refine_ls_abs_structure_details 'Flack (1983), 1836 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_coef       0.0794(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3202
_reflns_number_total             3709
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2345.cif
_cod_data_source_block           I
_cod_original_formula_sum        'B4 O7 Sr1'
_cod_database_code               2226327
_cod_database_fobs_code          2226327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr1 0.0000 0.0000 0.5000 0.0106(2) Uani d S 1 . .
Sr Sr2 0.6667 0.3333 0.7047(2) 0.0097(2) Uani d S 1 . .
Sr Sr3 0.3333 0.6667 0.6084(5) 0.01172(15) Uani d S 1 . .
Sr Sr4 0.32408(4) 0.33158(4) 0.7001(4) 0.00732(14) Uani d . 1 . .
Sr Sr5 -0.00569(3) 0.33541(4) 0.5183(4) 0.00743(15) Uani d . 1 . .
O O1 0.3441(2) 0.5031(2) 0.5634(9) 0.0115(7) Uani d . 1 . .
O O2 0.2472(2) 0.3798(2) 0.2476(8) 0.0094(7) Uani d . 1 . .
O O3 0.2591(2) 0.5240(2) 0.1833(8) 0.0108(7) Uani d . 1 . .
O O4 0.1239(2) 0.3939(2) 0.0012(9) 0.0109(7) Uani d . 1 . .
O O5 0.1760(2) 0.5441(2) -0.1939(8) 0.0090(7) Uani d . 1 . .
O O6 0.1571(2) 0.1803(2) 0.4810(9) 0.0119(8) Uani d . 1 . .
O O7 0.2841(2) 0.2150(2) 0.1685(8) 0.0075(6) Uani d . 1 . .
O O8 0.1428(2) 0.0790(2) 0.0952(8) 0.0109(7) Uani d . 1 . .
O O9 0.2767(2) 0.0826(2) -0.0917(8) 0.0083(7) Uani d . 1 . .
O O10 0.1278(2) -0.0221(2) -0.2863(8) 0.0095(7) Uani d . 1 . .
O O11 0.5201(2) 0.3007(2) 0.4426(8) 0.0082(7) Uani d . 1 . .
O O12 0.4709(2) 0.4061(2) 0.3108(8) 0.0077(7) Uani d . 1 . .
O O13 0.6000(2) 0.4102(2) 0.0726(8) 0.0105(7) Uani d . 1 . .
O O14 0.5899(2) 0.5436(2) 0.0455(8) 0.0065(6) Uani d . 1 . .
O O15 0.6814(2) 0.5195(2) -0.3106(8) 0.0082(7) Uani d . 1 . .
O O16 0.0899(2) 0.2724(2) 0.3487(8) 0.0084(7) Uani d . 1 . .
O O17 0.1632(2) 0.2814(2) 0.8498(8) 0.0085(7) Uani d . 1 . .
O O18 0.3864(2) 0.1604(2) 0.2995(8) 0.0082(7) Uani d . 1 . .
O O19 0.3945(2) 0.2362(2) 0.7992(8) 0.0062(6) Uani d . 1 . .
O O20 0.5007(2) 0.5578(2) 0.4336(8) 0.0073(7) Uani d . 1 . .
O O21 0.4320(2) 0.4828(2) 0.9349(8) 0.0067(7) Uani d . 1 . .
B B1 0.2862(4) 0.4681(4) 0.3246(14) 0.0079(10) Uiso d . 1 . .
B B2 0.1811(3) 0.4849(3) -0.0018(13) 0.0059(10) Uiso d . 1 . .
B B3 0.1948(3) 0.1620(3) 0.2422(13) 0.0075(10) Uiso d . 1 . .
B B4 0.1853(4) 0.0444(3) -0.0934(13) 0.0071(10) Uiso d . 1 . .
B B5 0.5250(3) 0.3704(3) 0.2794(12) 0.0052(9) Uiso d . 1 . .
B B6 0.6277(3) 0.4939(3) -0.0547(13) 0.0063(10) Uiso d . 1 . .
B B7 0.1537(4) 0.3283(3) 0.1104(13) 0.0048(10) Uiso d . 1 . .
B B8 0.1082(3) 0.2266(3) 0.5981(12) 0.0052(10) Uiso d . 1 . .
B B9 0.3394(4) 0.1748(4) 0.0454(12) 0.0064(11) Uiso d . 1 . .
B B10 0.4409(3) 0.2160(3) 0.5607(12) 0.0063(10) Uiso d . 1 . .
B B11 0.4960(4) 0.4991(4) 0.1768(13) 0.0076(12) Uiso d . 1 . .
B B12 0.4379(3) 0.5431(3) 0.6829(12) 0.0061(10) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 Sr1 O10 2_556 1_556 108.20(8) ?
O10 Sr1 O10 2_556 3_556 108.20(8) ?
O10 Sr1 O10 1_556 3_556 108.20(8) ?
O10 Sr1 O8 2_556 3 155.68(11) ?
O10 Sr1 O8 1_556 3 94.57(10) ?
O10 Sr1 O8 3_556 3 71.17(10) ?
O10 Sr1 O8 2_556 2 71.17(10) ?
O10 Sr1 O8 1_556 2 155.68(11) ?
O10 Sr1 O8 3_556 2 94.57(10) ?
O8 Sr1 O8 3 2 84.57(11) ?
O10 Sr1 O8 2_556 . 94.57(10) ?
O10 Sr1 O8 1_556 . 71.17(10) ?
O10 Sr1 O8 3_556 . 155.68(11) ?
O8 Sr1 O8 3 . 84.57(11) ?
O8 Sr1 O8 2 . 84.57(11) ?
O10 Sr1 O6 2_556 . 49.69(9) ?
O10 Sr1 O6 1_556 . 76.23(9) ?
O10 Sr1 O6 3_556 . 156.14(11) ?
O8 Sr1 O6 3 . 132.54(10) ?
O8 Sr1 O6 2 . 86.46(9) ?
O8 Sr1 O6 . . 48.18(9) ?
O10 Sr1 O6 2_556 2 76.23(9) ?
O10 Sr1 O6 1_556 2 156.14(11) ?
O10 Sr1 O6 3_556 2 49.69(9) ?
O8 Sr1 O6 3 2 86.46(9) ?
O8 Sr1 O6 2 2 48.18(9) ?
O8 Sr1 O6 . 2 132.54(10) ?
O6 Sr1 O6 . 2 119.923(7) ?
O10 Sr1 O6 2_556 3 156.14(11) ?
O10 Sr1 O6 1_556 3 49.69(9) ?
O10 Sr1 O6 3_556 3 76.23(9) ?
O8 Sr1 O6 3 3 48.18(9) ?
O8 Sr1 O6 2 3 132.54(10) ?
O8 Sr1 O6 . 3 86.46(9) ?
O6 Sr1 O6 . 3 119.923(8) ?
O6 Sr1 O6 2 3 119.923(8) ?
O11 Sr2 O11 2_655 3_665 102.21(9) ?
O11 Sr2 O11 2_655 . 102.21(9) ?
O11 Sr2 O11 3_665 . 102.21(9) ?
O11 Sr2 O13 2_655 3_666 94.41(10) ?
O11 Sr2 O13 3_665 3_666 75.13(10) ?
O11 Sr2 O13 . 3_666 163.33(10) ?
O11 Sr2 O13 2_655 2_656 75.13(10) ?
O11 Sr2 O13 3_665 2_656 163.33(10) ?
O11 Sr2 O13 . 2_656 94.41(10) ?
O13 Sr2 O13 3_666 2_656 88.58(11) ?
O11 Sr2 O13 2_655 1_556 163.33(10) ?
O11 Sr2 O13 3_665 1_556 94.41(10) ?
O11 Sr2 O13 . 1_556 75.13(10) ?
O13 Sr2 O13 3_666 1_556 88.58(11) ?
O13 Sr2 O13 2_656 1_556 88.58(11) ?
O11 Sr2 O15 2_655 3_666 48.77(9) ?
O11 Sr2 O15 3_665 3_666 77.18(10) ?
O11 Sr2 O15 . 3_666 148.54(9) ?
O13 Sr2 O15 3_666 3_666 47.70(9) ?
O13 Sr2 O15 2_656 3_666 89.33(9) ?
O13 Sr2 O15 1_556 3_666 136.27(10) ?
O11 Sr2 O15 2_655 2_656 77.18(10) ?
O11 Sr2 O15 3_665 2_656 148.54(9) ?
O11 Sr2 O15 . 2_656 48.77(9) ?
O13 Sr2 O15 3_666 2_656 136.27(10) ?
O13 Sr2 O15 2_656 2_656 47.70(9) ?
O13 Sr2 O15 1_556 2_656 89.33(9) ?
O15 Sr2 O15 3_666 2_656 119.955(5) ?
O11 Sr2 O15 2_655 1_556 148.54(9) ?
O11 Sr2 O15 3_665 1_556 48.77(9) ?
O11 Sr2 O15 . 1_556 77.18(10) ?
O13 Sr2 O15 3_666 1_556 89.33(9) ?
O13 Sr2 O15 2_656 1_556 136.27(10) ?
O13 Sr2 O15 1_556 1_556 47.70(9) ?
O15 Sr2 O15 3_666 1_556 119.955(6) ?
O15 Sr2 O15 2_656 1_556 119.955(5) ?
O5 Sr3 O5 3_566 1_556 110.02(8) ?
O5 Sr3 O5 3_566 2_666 110.02(8) ?
O5 Sr3 O5 1_556 2_666 110.02(8) ?
O5 Sr3 O3 3_566 3_565 70.47(10) ?
O5 Sr3 O3 1_556 3_565 94.31(9) ?
O5 Sr3 O3 2_666 3_565 152.90(11) ?
O5 Sr3 O3 3_566 . 152.90(11) ?
O5 Sr3 O3 1_556 . 70.47(10) ?
O5 Sr3 O3 2_666 . 94.31(9) ?
O3 Sr3 O3 3_565 . 82.43(11) ?
O5 Sr3 O3 3_566 2_665 94.31(9) ?
O5 Sr3 O3 1_556 2_665 152.90(11) ?
O5 Sr3 O3 2_666 2_665 70.47(10) ?
O3 Sr3 O3 3_565 2_665 82.43(11) ?
O3 Sr3 O3 . 2_665 82.43(11) ?
O5 Sr3 O1 3_566 3_565 77.41(9) ?
O5 Sr3 O1 1_556 3_565 49.47(9) ?
O5 Sr3 O1 2_666 3_565 158.70(11) ?
O3 Sr3 O1 3_565 3_565 48.06(9) ?
O3 Sr3 O1 . 3_565 84.14(10) ?
O3 Sr3 O1 2_665 3_565 129.98(11) ?
O5 Sr3 O1 3_566 2_665 49.47(9) ?
O5 Sr3 O1 1_556 2_665 158.70(10) ?
O5 Sr3 O1 2_666 2_665 77.41(9) ?
O3 Sr3 O1 3_565 2_665 84.14(10) ?
O3 Sr3 O1 . 2_665 129.98(11) ?
O3 Sr3 O1 2_665 2_665 48.06(9) ?
O1 Sr3 O1 3_565 2_665 119.572(18) ?
O5 Sr3 O1 3_566 . 158.70(11) ?
O5 Sr3 O1 1_556 . 77.41(9) ?
O5 Sr3 O1 2_666 . 49.47(9) ?
O3 Sr3 O1 3_565 . 129.98(11) ?
O3 Sr3 O1 . . 48.06(9) ?
O3 Sr3 O1 2_665 . 84.14(9) ?
O1 Sr3 O1 3_565 . 119.572(19) ?
O1 Sr3 O1 2_665 . 119.572(19) ?
O5 Sr3 O3 3_566 3_566 44.45(9) ?
O5 Sr3 O3 1_556 3_566 68.82(9) ?
O5 Sr3 O3 2_666 3_566 109.89(10) ?
O3 Sr3 O3 3_565 3_566 89.54(8) ?
O3 Sr3 O3 . 3_566 137.69(4) ?
O3 Sr3 O3 2_665 3_566 137.69(4) ?
O1 Sr3 O3 3_565 3_566 60.73(9) ?
O1 Sr3 O3 2_665 3_566 89.91(9) ?
O1 Sr3 O3 . 3_566 129.76(10) ?
O5 Sr3 O3 3_566 2_666 68.82(9) ?
O5 Sr3 O3 1_556 2_666 109.89(10) ?
O5 Sr3 O3 2_666 2_666 44.45(9) ?
O3 Sr3 O3 3_565 2_666 137.69(4) ?
O3 Sr3 O3 . 2_666 137.69(4) ?
O3 Sr3 O3 2_665 2_666 89.54(8) ?
O1 Sr3 O3 3_565 2_666 129.76(10) ?
O1 Sr3 O3 2_665 2_666 60.73(9) ?
O1 Sr3 O3 . 2_666 89.91(9) ?
O3 Sr3 O3 3_566 2_666 69.12(9) ?
O5 Sr3 O3 3_566 1_556 109.89(10) ?
O5 Sr3 O3 1_556 1_556 44.45(9) ?
O5 Sr3 O3 2_666 1_556 68.82(9) ?
O3 Sr3 O3 3_565 1_556 137.69(4) ?
O3 Sr3 O3 . 1_556 89.54(8) ?
O3 Sr3 O3 2_665 1_556 137.69(4) ?
O1 Sr3 O3 3_565 1_556 89.91(9) ?
O1 Sr3 O3 2_665 1_556 129.76(10) ?
O1 Sr3 O3 . 1_556 60.73(9) ?
O3 Sr3 O3 3_566 1_556 69.12(9) ?
O3 Sr3 O3 2_666 1_556 69.12(9) ?
O19 Sr4 O21 . . 105.01(10) ?
O19 Sr4 O17 . . 122.38(10) ?
O21 Sr4 O17 . . 111.46(10) ?
O19 Sr4 O7 . 1_556 53.90(9) ?
O21 Sr4 O7 . 1_556 104.90(10) ?
O17 Sr4 O7 . 1_556 74.20(10) ?
O19 Sr4 O2 . . 142.35(11) ?
O21 Sr4 O2 . . 100.85(10) ?
O17 Sr4 O2 . . 70.44(10) ?
O7 Sr4 O2 1_556 . 141.90(9) ?
O19 Sr4 O12 . . 77.05(9) ?
O21 Sr4 O12 . . 74.24(10) ?
O17 Sr4 O12 . . 154.69(11) ?
O7 Sr4 O12 1_556 . 129.48(9) ?
O2 Sr4 O12 . . 84.31(10) ?
O19 Sr4 O1 . . 149.31(10) ?
O21 Sr4 O1 . . 50.97(9) ?
O17 Sr4 O1 . . 87.17(10) ?
O7 Sr4 O1 1_556 . 141.53(10) ?
O2 Sr4 O1 . . 50.18(10) ?
O12 Sr4 O1 . . 77.65(9) ?
O19 Sr4 O7 . . 72.72(9) ?
O21 Sr4 O7 . . 145.82(10) ?
O17 Sr4 O7 . . 96.98(10) ?
O7 Sr4 O7 1_556 . 100.68(10) ?
O2 Sr4 O7 . . 70.49(10) ?
O12 Sr4 O7 . . 72.05(9) ?
O1 Sr4 O7 . . 115.02(10) ?
O19 Sr4 O6 . . 93.03(10) ?
O21 Sr4 O6 . . 159.89(10) ?
O17 Sr4 O6 . . 49.69(10) ?
O7 Sr4 O6 1_556 . 78.44(10) ?
O2 Sr4 O6 . . 68.12(10) ?
O12 Sr4 O6 . . 119.38(10) ?
O1 Sr4 O6 . . 114.52(9) ?
O7 Sr4 O6 . . 48.38(9) ?
O19 Sr4 O2 . 1_556 118.18(10) ?
O21 Sr4 O2 . 1_556 66.73(10) ?
O17 Sr4 O2 . 1_556 48.74(9) ?
O7 Sr4 O2 1_556 1_556 68.92(9) ?
O2 Sr4 O2 . 1_556 96.96(10) ?
O12 Sr4 O2 . 1_556 140.51(9) ?
O1 Sr4 O2 . 1_556 73.46(9) ?
O7 Sr4 O2 . 1_556 145.41(8) ?
O6 Sr4 O2 . 1_556 97.10(9) ?
O16 Sr5 O20 . 3_565 116.34(10) ?
O16 Sr5 O18 . 2 104.21(10) ?
O20 Sr5 O18 3_565 2 119.04(10) ?
O16 Sr5 O15 . 3_566 152.34(10) ?
O20 Sr5 O15 3_565 3_566 90.34(10) ?
O18 Sr5 O15 2 3_566 52.72(10) ?
O16 Sr5 O14 . 3_565 112.32(11) ?
O20 Sr5 O14 3_565 3_565 54.17(10) ?
O18 Sr5 O14 2 3_565 69.52(10) ?
O15 Sr5 O14 3_566 3_565 76.45(10) ?
O16 Sr5 O9 . 2_556 85.40(10) ?
O20 Sr5 O9 3_565 2_556 148.56(12) ?
O18 Sr5 O9 2 2_556 72.45(10) ?
O15 Sr5 O9 3_566 2_556 73.60(10) ?
O14 Sr5 O9 3_565 2_556 140.89(9) ?
O16 Sr5 O4 . 1_556 77.96(10) ?
O20 Sr5 O4 3_565 1_556 83.34(10) ?
O18 Sr5 O4 2 1_556 151.29(11) ?
O15 Sr5 O4 3_566 1_556 114.40(11) ?
O14 Sr5 O4 3_565 1_556 136.93(9) ?
O9 Sr5 O4 2_556 1_556 79.29(10) ?
O16 Sr5 O14 . 3_566 142.36(10) ?
O20 Sr5 O14 3_565 3_566 70.68(10) ?
O18 Sr5 O14 2 3_566 102.82(9) ?
O15 Sr5 O14 3_566 3_566 50.85(9) ?
O14 Sr5 O14 3_565 3_566 101.42(10) ?
O9 Sr5 O14 2_556 3_566 78.32(9) ?
O4 Sr5 O14 1_556 3_566 65.84(10) ?
O16 Sr5 O4 . . 51.39(10) ?
O20 Sr5 O4 3_565 . 71.17(10) ?
O18 Sr5 O4 2 . 108.16(10) ?
O15 Sr5 O4 3_566 . 142.90(10) ?
O14 Sr5 O4 3_565 . 66.60(9) ?
O9 Sr5 O4 2_556 . 136.26(9) ?
O4 Sr5 O4 1_556 . 95.60(10) ?
O14 Sr5 O4 3_566 . 139.09(9) ?
B1 O1 B12 . . 149.0(4) ?
B1 O1 Sr4 . . 90.7(3) ?
B12 O1 Sr4 . . 87.2(2) ?
B1 O1 Sr3 . . 95.2(3) ?
B12 O1 Sr3 . . 96.2(3) ?
Sr4 O1 Sr3 . . 161.90(14) ?
B1 O2 B7 . . 122.2(4) ?
B1 O2 Sr4 . . 97.3(3) ?
B7 O2 Sr4 . . 129.7(3) ?
B1 O2 Sr4 . 1_554 117.3(3) ?
B7 O2 Sr4 . 1_554 91.4(3) ?
Sr4 O2 Sr4 . 1_554 96.96(10) ?
B1 O3 B2 . . 118.8(4) ?
B1 O3 Sr3 . . 99.3(3) ?
B2 O3 Sr3 . . 133.8(3) ?
B1 O3 Sr3 . 1_554 134.9(3) ?
B2 O3 Sr3 . 1_554 81.8(3) ?
Sr3 O3 Sr3 . 1_554 89.54(8) ?
B2 O4 B7 . . 122.2(4) ?
B2 O4 Sr5 . 1_554 112.8(3) ?
B7 O4 Sr5 . 1_554 117.1(3) ?
B2 O4 Sr5 . . 112.8(3) ?
B7 O4 Sr5 . . 89.7(2) ?
Sr5 O4 Sr5 1_554 . 95.60(10) ?
B2 O5 B12 . 3_564 137.7(4) ?
B2 O5 Sr3 . 1_554 112.1(3) ?
B12 O5 Sr3 3_564 1_554 110.1(2) ?
B3 O6 B8 . . 148.2(4) ?
B3 O6 Sr4 . . 94.5(3) ?
B8 O6 Sr4 . . 89.0(2) ?
B3 O6 Sr1 . . 94.1(3) ?
B8 O6 Sr1 . . 95.1(2) ?
Sr4 O6 Sr1 . . 156.60(14) ?
B3 O7 B9 . . 121.5(4) ?
B3 O7 Sr4 . 1_554 116.9(3) ?
B9 O7 Sr4 . 1_554 95.6(2) ?
B3 O7 Sr4 . . 94.6(3) ?
B9 O7 Sr4 . . 127.1(3) ?
Sr4 O7 Sr4 1_554 . 100.68(10) ?
B3 O8 B4 . . 119.2(4) ?
B3 O8 Sr1 . . 100.4(3) ?
B4 O8 Sr1 . . 132.7(3) ?
B3 O8 Sr1 . 1_554 136.6(3) ?
B4 O8 Sr1 . 1_554 79.8(3) ?
Sr1 O8 Sr1 . 1_554 89.02(8) ?
B4 O9 B9 . . 123.2(4) ?
B4 O9 Sr5 . 3_554 114.8(3) ?
B9 O9 Sr5 . 3_554 120.0(2) ?
B4 O10 B8 . 3_554 135.4(4) ?
B4 O10 Sr1 . 1_554 114.0(3) ?
B8 O10 Sr1 3_554 1_554 110.6(3) ?
B5 O11 B10 . . 131.2(4) ?
B5 O11 Sr2 . . 114.5(3) ?
B10 O11 Sr2 . . 112.6(3) ?
B5 O12 B11 . . 122.3(4) ?
B5 O12 Sr4 . . 121.9(3) ?
B11 O12 Sr4 . . 115.1(3) ?
B6 O13 B5 . . 120.1(4) ?
B6 O13 Sr2 . 1_554 106.1(3) ?
B5 O13 Sr2 . 1_554 129.8(3) ?
B6 O14 B11 . . 121.3(4) ?
B6 O14 Sr5 . 2_665 119.7(3) ?
B11 O14 Sr5 . 2_665 95.3(3) ?
B6 O14 Sr5 . 2_664 89.9(3) ?
B11 O14 Sr5 . 2_664 130.0(3) ?
Sr5 O14 Sr5 2_665 2_664 101.42(10) ?
B6 O15 B10 . 3_664 147.5(4) ?
B6 O15 Sr5 . 2_664 98.7(3) ?
B10 O15 Sr5 3_664 2_664 93.8(2) ?
B6 O15 Sr2 . 1_554 87.5(3) ?
B10 O15 Sr2 3_664 1_554 89.5(2) ?
Sr5 O15 Sr2 2_664 1_554 162.45(13) ?
B8 O16 B7 . . 125.3(4) ?
B8 O16 Sr5 . . 113.2(3) ?
B7 O16 Sr5 . . 111.1(3) ?
B8 O17 B7 . 1_556 137.0(4) ?
B8 O17 Sr4 . . 106.5(3) ?
B7 O17 Sr4 1_556 . 114.7(3) ?
B9 O18 B10 . . 133.6(4) ?
B9 O18 Sr5 . 3 123.3(3) ?
B10 O18 Sr5 . 3 99.5(3) ?
B10 O19 B9 . 1_556 125.1(4) ?
B10 O19 Sr4 . . 123.0(3) ?
B9 O19 Sr4 1_556 . 104.1(3) ?
B12 O20 B11 . . 130.6(4) ?
B12 O20 Sr5 . 2_665 120.1(3) ?
B11 O20 Sr5 . 2_665 104.0(3) ?
B11 O21 B12 1_556 . 128.2(4) ?
O1 B1 O2 . . 121.8(5) ?
O1 B1 O3 . . 116.7(4) ?
O2 B1 O3 . . 121.1(4) ?
O5 B2 O4 . . 126.2(4) ?
O5 B2 O3 . . 112.9(4) ?
O4 B2 O3 . . 120.6(4) ?
O6 B3 O7 . . 122.4(4) ?
O6 B3 O8 . . 116.6(4) ?
O7 B3 O8 . . 120.5(4) ?
O10 B4 O9 . . 125.9(4) ?
O10 B4 O8 . . 113.1(4) ?
O9 B4 O8 . . 120.7(4) ?
O11 B5 O12 . . 126.8(4) ?
O11 B5 O13 . . 112.6(4) ?
O12 B5 O13 . . 120.4(4) ?
O15 B6 O14 . . 120.4(4) ?
O15 B6 O13 . . 118.6(4) ?
O14 B6 O13 . . 120.1(4) ?
O17 B7 O16 1_554 . 115.6(4) ?
O17 B7 O2 1_554 . 104.0(4) ?
O16 B7 O2 . . 110.3(4) ?
O17 B7 O4 1_554 . 110.8(4) ?
O16 B7 O4 . . 106.4(4) ?
O2 B7 O4 . . 109.7(4) ?
O17 B8 O16 . . 116.4(4) ?
O17 B8 O10 . 2_556 111.8(4) ?
O16 B8 O10 . 2_556 109.5(4) ?
O17 B8 O6 . . 103.8(4) ?
O16 B8 O6 . . 112.0(4) ?
O10 B8 O6 2_556 . 102.2(3) ?
O18 B9 O19 . 1_554 116.7(4) ?
O18 B9 O9 . . 105.9(4) ?
O19 B9 O9 1_554 . 110.2(4) ?
O18 B9 O7 . . 110.4(4) ?
O19 B9 O7 1_554 . 104.4(3) ?
O9 B9 O7 . . 109.2(4) ?
O19 B10 O18 . . 116.4(4) ?
O19 B10 O11 . . 110.3(4) ?
O18 B10 O11 . . 110.7(4) ?
O19 B10 O15 . 2_656 111.6(4) ?
O18 B10 O15 . 2_656 102.4(3) ?
O11 B10 O15 . 2_656 104.5(3) ?
O21 B11 O20 1_554 . 116.5(4) ?
O21 B11 O14 1_554 . 110.8(4) ?
O20 B11 O14 . . 104.6(4) ?
O21 B11 O12 1_554 . 106.0(4) ?
O20 B11 O12 . . 109.2(4) ?
O14 B11 O12 . . 109.7(4) ?
O20 B12 O21 . . 116.5(4) ?
O20 B12 O1 . . 111.7(4) ?
O21 B12 O1 . . 104.4(4) ?
O20 B12 O5 . 2_666 109.0(4) ?
O21 B12 O5 . 2_666 111.8(4) ?
O1 B12 O5 . 2_666 102.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O10 2_556 2.569(3) ?
Sr1 O10 1_556 2.569(3) ?
Sr1 O10 3_556 2.569(3) ?
Sr1 O8 3 2.734(3) ?
Sr1 O8 2 2.734(3) ?
Sr1 O8 . 2.734(3) ?
Sr1 O6 . 2.913(4) ?
Sr1 O6 2 2.913(4) ?
Sr1 O6 3 2.913(4) ?
Sr1 B3 . 3.285(5) ?
Sr1 B3 3 3.285(5) ?
Sr1 B3 2 3.285(5) ?
Sr2 O11 2_655 2.542(3) ?
Sr2 O11 3_665 2.542(3) ?
Sr2 O11 . 2.542(3) ?
Sr2 O13 3_666 2.644(3) ?
Sr2 O13 2_656 2.644(3) ?
Sr2 O13 1_556 2.644(3) ?
Sr2 O15 3_666 3.074(3) ?
Sr2 O15 2_656 3.074(3) ?
Sr2 O15 1_556 3.074(3) ?
Sr2 B6 3_666 3.303(5) ?
Sr2 B6 2_656 3.303(5) ?
Sr2 B6 1_556 3.303(5) ?
Sr3 O5 3_566 2.594(3) ?
Sr3 O5 1_556 2.594(3) ?
Sr3 O5 2_666 2.594(3) ?
Sr3 O3 3_565 2.786(3) ?
Sr3 O3 . 2.786(3) ?
Sr3 O3 2_665 2.786(3) ?
Sr3 O1 3_565 2.908(3) ?
Sr3 O1 2_665 2.908(3) ?
Sr3 O1 . 2.908(3) ?
Sr3 O3 3_566 3.236(3) ?
Sr3 O3 2_666 3.236(4) ?
Sr3 O3 1_556 3.236(4) ?
Sr4 O19 . 2.507(3) ?
Sr4 O21 . 2.519(3) ?
Sr4 O17 . 2.526(3) ?
Sr4 O7 1_556 2.657(3) ?
Sr4 O2 . 2.685(3) ?
Sr4 O12 . 2.737(3) ?
Sr4 O1 . 2.845(4) ?
Sr4 O7 . 2.864(3) ?
Sr4 O6 . 2.893(4) ?
Sr4 O2 1_556 2.988(3) ?
Sr4 B12 . 3.145(5) ?
Sr4 B1 . 3.158(5) ?
Sr5 O16 . 2.479(3) ?
Sr5 O20 3_565 2.482(3) ?
Sr5 O18 2 2.539(3) ?
Sr5 O15 3_566 2.649(3) ?
Sr5 O14 3_565 2.657(3) ?
Sr5 O9 2_556 2.676(3) ?
Sr5 O4 1_556 2.816(3) ?
Sr5 O14 3_566 2.836(3) ?
Sr5 O4 . 2.924(4) ?
Sr5 B10 2 3.129(5) ?
Sr5 B6 3_566 3.149(5) ?
Sr5 B11 3_565 3.171(6) ?
O1 B1 . 1.335(6) ?
O1 B12 . 1.486(6) ?
O2 B1 . 1.354(6) ?
O2 B7 . 1.509(6) ?
O2 Sr4 1_554 2.988(3) ?
O3 B1 . 1.392(6) ?
O3 B2 . 1.401(6) ?
O3 Sr3 1_554 3.236(3) ?
O4 B2 . 1.366(6) ?
O4 B7 . 1.521(6) ?
O4 Sr5 1_554 2.816(3) ?
O5 B2 . 1.340(6) ?
O5 B12 3_564 1.489(6) ?
O5 Sr3 1_554 2.594(3) ?
O6 B3 . 1.323(6) ?
O6 B8 . 1.499(6) ?
O7 B3 . 1.370(6) ?
O7 B9 . 1.517(6) ?
O7 Sr4 1_554 2.657(3) ?
O8 B3 . 1.394(6) ?
O8 B4 . 1.399(6) ?
O8 Sr1 1_554 3.304(3) ?
O9 B4 . 1.364(6) ?
O9 B9 . 1.516(6) ?
O9 Sr5 3_554 2.676(3) ?
O10 B4 . 1.349(6) ?
O10 B8 3_554 1.487(5) ?
O10 Sr1 1_554 2.569(3) ?
O11 B5 . 1.348(6) ?
O11 B10 . 1.494(6) ?
O12 B5 . 1.350(6) ?
O12 B11 . 1.537(6) ?
O13 B6 . 1.377(6) ?
O13 B5 . 1.419(6) ?
O13 Sr2 1_554 2.644(3) ?
O14 B6 . 1.371(6) ?
O14 B11 . 1.503(6) ?
O14 Sr5 2_665 2.657(3) ?
O14 Sr5 2_664 2.836(3) ?
O15 B6 . 1.349(6) ?
O15 B10 3_664 1.501(6) ?
O15 Sr5 2_664 2.649(3) ?
O15 Sr2 1_554 3.074(3) ?
O16 B8 . 1.445(6) ?
O16 B7 . 1.447(6) ?
O17 B8 . 1.425(6) ?
O17 B7 1_556 1.426(6) ?
O18 B9 . 1.441(6) ?
O18 B10 . 1.458(6) ?
O18 Sr5 3 2.539(3) ?
O19 B10 . 1.434(6) ?
O19 B9 1_556 1.450(5) ?
O20 B12 . 1.440(6) ?
O20 B11 . 1.460(6) ?
O20 Sr5 2_665 2.482(3) ?
O21 B11 1_556 1.425(6) ?
O21 B12 . 1.458(6) ?
