#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:28:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7048766
loop_
_publ_author_name
'Petrus, R.'
'Drąg-Jarząbek, A'
'Utko, J.'
'Lis, T.'
'Sobota, P.'
_publ_section_title
;
 Transformation of molecular compounds with Ba(Sr)/Al/Si and Ca(Sr,
 Ba)/Ti(Zr, Hf)/Si heteroelements as new efficient route to metal silicate
 materials.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4283
_journal_page_last               4298
_journal_paper_doi               10.1039/c8dt03796e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C102 H130 O25 Si4 Sr4 Ti2, C4 H8 O '
_chemical_formula_sum            'C106 H138 O26 Si4 Sr4 Ti2'
_chemical_formula_weight         2386.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-09 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                107.74(3)
_cell_angle_beta                 95.45(2)
_cell_angle_gamma                118.92(3)
_cell_formula_units_Z            1
_cell_length_a                   14.926(4)
_cell_length_b                   14.964(4)
_cell_length_c                   15.660(4)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4818
_cell_measurement_theta_min      2.9615
_cell_volume                     2790.0(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23340
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.547
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         13134
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0647
_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)+(0.0661P)²+1.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9024
_reflns_number_total             13134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           3xTHF
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_original_cell_volume        2790.0(15)
_cod_database_code               7048766
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.529
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.31851(3) 0.27865(3) 0.44238(3) 0.01873(12) Uani 1 1 d . . . . .
Sr2 Sr 0.40406(3) 0.51880(4) 0.34640(3) 0.01928(12) Uani 1 1 d . . . . .
Ti1 Ti 0.56979(7) 0.44378(7) 0.42561(6) 0.01840(18) Uani 1 1 d . . . . .
O3 O 0.5000 0.5000 0.5000 0.0197(10) Uani 1 2 d S . P . .
Si1 Si 0.20459(11) 0.38744(11) 0.10160(10) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.2689(3) 0.4424(3) 0.2085(2) 0.0269(8) Uani 1 1 d . . . . .
C1A C 0.0585(4) 0.2869(4) 0.0835(3) 0.0252(11) Uani 1 1 d . . . . .
C2A C -0.0212(4) 0.2214(5) -0.0027(4) 0.0340(12) Uani 1 1 d . . . . .
H2A H -0.0029 0.2289 -0.0577 0.041 Uiso 1 1 calc R U . . .
C3A C -0.1270(5) 0.1454(5) -0.0100(5) 0.0450(15) Uani 1 1 d . . . . .
H3A H -0.1795 0.1009 -0.0694 0.054 Uiso 1 1 calc R U . . .
C4A C -0.1547(5) 0.1353(6) 0.0693(5) 0.0529(18) Uani 1 1 d . . . . .
H4A H -0.2265 0.0837 0.0649 0.063 Uiso 1 1 calc R U . . .
C5A C -0.0791(5) 0.1993(7) 0.1544(5) 0.064(2) Uani 1 1 d . . . . .
H5A H -0.0982 0.1919 0.2091 0.076 Uiso 1 1 calc R U . . .
C6A C 0.0252(5) 0.2747(5) 0.1611(4) 0.0456(15) Uani 1 1 d . . . . .
H6A H 0.0761 0.3200 0.2213 0.055 Uiso 1 1 calc R U . . .
C1B C 0.2595(4) 0.3105(4) 0.0309(3) 0.0272(11) Uani 1 1 d . . . . .
C2B C 0.3713(5) 0.3653(5) 0.0478(4) 0.0375(13) Uani 1 1 d . . . . .
H2B H 0.4155 0.4416 0.0899 0.045 Uiso 1 1 calc R U . . .
C3B C 0.4179(6) 0.3112(6) 0.0051(5) 0.0479(16) Uani 1 1 d . . . . .
H3B H 0.4935 0.3503 0.0179 0.057 Uiso 1 1 calc R U . . .
C4B C 0.3554(6) 0.2005(6) -0.0562(4) 0.0451(16) Uani 1 1 d . . . . .
H4B H 0.3879 0.1637 -0.0863 0.054 Uiso 1 1 calc R U . . .
C5B C 0.2474(5) 0.1441(5) -0.0737(4) 0.0434(15) Uani 1 1 d . . . . .
H5B H 0.2046 0.0673 -0.1148 0.052 Uiso 1 1 calc R U . . .
C6B C 0.1990(5) 0.1985(5) -0.0313(4) 0.0360(13) Uani 1 1 d . . . . .
H6B H 0.1233 0.1583 -0.0451 0.043 Uiso 1 1 calc R U . . .
C1C C 0.2100(4) 0.4912(4) 0.0527(4) 0.0296(11) Uani 1 1 d . . . . .
C2C C 0.2809(4) 0.5343(4) 0.0029(4) 0.0305(12) Uani 1 1 d . . . . .
H2C H 0.3284 0.5100 -0.0092 0.037 Uiso 1 1 calc R U . . .
C3C C 0.2831(5) 0.6118(5) -0.0289(4) 0.0406(14) Uani 1 1 d . . . . .
H3C H 0.3322 0.6396 -0.0627 0.049 Uiso 1 1 calc R U . . .
C4C C 0.2159(5) 0.6495(5) -0.0128(5) 0.0443(15) Uani 1 1 d . . . . .
H4C H 0.2175 0.7019 -0.0360 0.053 Uiso 1 1 calc R U . . .
C5C C 0.1462(5) 0.6100(5) 0.0377(5) 0.0435(15) Uani 1 1 d . . . . .
H5C H 0.1009 0.6368 0.0511 0.052 Uiso 1 1 calc R U . . .
C6C C 0.1421(5) 0.5309(5) 0.0690(4) 0.0364(13) Uani 1 1 d . . . . .
H6C H 0.0923 0.5030 0.1022 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2465(3) 0.1034(3) 0.4497(2) 0.0271(8) Uani 1 1 d . . . . .
Si2 Si 0.21639(11) -0.02113(11) 0.41341(10) 0.0230(3) Uani 1 1 d . . . . .
C1D C 0.0788(4) -0.1261(4) 0.3269(4) 0.0262(11) Uani 1 1 d . . . . .
C2D C 0.0482(4) -0.2341(4) 0.2695(4) 0.0308(12) Uani 1 1 d . . . . .
H2D H 0.0985 -0.2555 0.2722 0.037 Uiso 1 1 calc R U . . .
C3D C -0.0548(4) -0.3111(5) 0.2083(4) 0.0374(13) Uani 1 1 d . . . . .
H3D H -0.0743 -0.3844 0.1701 0.045 Uiso 1 1 calc R U . . .
C4D C -0.1292(4) -0.2810(5) 0.2029(4) 0.0357(13) Uani 1 1 d . . . . .
H4D H -0.1997 -0.3333 0.1616 0.043 Uiso 1 1 calc R U . . .
C5D C -0.0998(4) -0.1751(5) 0.2578(4) 0.0346(13) Uani 1 1 d . . . . .
H5D H -0.1498 -0.1535 0.2535 0.042 Uiso 1 1 calc R U . . .
C6D C 0.0020(4) -0.0989(4) 0.3197(4) 0.0275(11) Uani 1 1 d . . . . .
H6D H 0.0200 -0.0263 0.3581 0.033 Uiso 1 1 calc R U . . .
C1E C 0.2180(4) -0.0654(4) 0.5138(4) 0.0237(10) Uani 1 1 d . . . . .
C2E C 0.1865(4) -0.1746(4) 0.5026(4) 0.0316(12) Uani 1 1 d . . . . .
H2E H 0.1620 -0.2304 0.4413 0.038 Uiso 1 1 calc R U . . .
C3E C 0.1905(5) -0.2019(6) 0.5789(5) 0.0432(16) Uani 1 1 d . . . . .
H3E H 0.1679 -0.2763 0.5695 0.052 Uiso 1 1 calc R U . . .
C4E C 0.2269(5) -0.1225(6) 0.6681(5) 0.0494(17) Uani 1 1 d . . . . .
H4E H 0.2332 -0.1406 0.7205 0.059 Uiso 1 1 calc R U . . .
C5E C 0.2540(5) -0.0173(6) 0.6808(4) 0.0506(17) Uani 1 1 d . . . . .
H5E H 0.2753 0.0368 0.7424 0.061 Uiso 1 1 calc R U . . .
C6E C 0.2508(5) 0.0116(5) 0.6053(4) 0.0382(13) Uani 1 1 d . . . . .
H6E H 0.2714 0.0859 0.6162 0.046 Uiso 1 1 calc R U . . .
C1F C 0.3100(4) -0.0442(4) 0.3505(4) 0.0273(11) Uani 1 1 d . . . . .
C2F C 0.3958(4) -0.0459(4) 0.3908(4) 0.0292(11) Uani 1 1 d . . . . .
H2F H 0.4059 -0.0404 0.4535 0.035 Uiso 1 1 calc R U . . .
C3F C 0.4675(4) -0.0551(4) 0.3445(4) 0.0331(12) Uani 1 1 d . . . . .
H3F H 0.5257 -0.0547 0.3754 0.040 Uiso 1 1 calc R U . . .
C4F C 0.4534(5) -0.0647(6) 0.2536(4) 0.0485(16) Uani 1 1 d . . . . .
H4F H 0.5012 -0.0723 0.2207 0.058 Uiso 1 1 calc R U . . .
C5F C 0.3691(6) -0.0634(7) 0.2101(5) 0.068(2) Uani 1 1 d . . . . .
H5F H 0.3592 -0.0696 0.1472 0.082 Uiso 1 1 calc R U . . .
C6F C 0.2995(5) -0.0531(6) 0.2581(5) 0.0534(18) Uani 1 1 d . . . . .
H6F H 0.2423 -0.0520 0.2273 0.064 Uiso 1 1 calc R U . . .
O1G O 0.5138(2) 0.3303(2) 0.4806(2) 0.0193(7) Uani 1 1 d . . . . .
C1G C 0.5252(4) 0.2377(4) 0.4653(4) 0.0243(11) Uani 1 1 d . . . . .
H1G1 H 0.5115 0.1985 0.3974 0.029 Uiso 1 1 calc R U . . .
H1G2 H 0.4710 0.1847 0.4863 0.029 Uiso 1 1 calc R U . . .
C2G C 0.6342(4) 0.2727(4) 0.5165(4) 0.0267(11) Uani 1 1 d . . . . .
H2G1 H 0.6368 0.2063 0.5104 0.032 Uiso 1 1 calc R U . . .
H2G2 H 0.6882 0.3170 0.4898 0.032 Uiso 1 1 calc R U . . .
O2G O 0.6564(3) 0.3387(3) 0.6133(2) 0.0314(8) Uani 1 1 d . . . . .
C3G C 0.7492(5) 0.3575(5) 0.6699(4) 0.0404(14) Uani 1 1 d . . . . .
H3G1 H 0.7621 0.4027 0.7353 0.061 Uiso 1 1 calc R U . . .
H3G2 H 0.7386 0.2859 0.6645 0.061 Uiso 1 1 calc R U . . .
H3G3 H 0.8111 0.3970 0.6487 0.061 Uiso 1 1 calc R U . . .
O1H O 0.3030(2) 0.4507(2) 0.4604(2) 0.0181(7) Uani 1 1 d . . . . .
C1H C 0.1966(4) 0.4268(4) 0.4467(4) 0.0246(11) Uani 1 1 d . . . . .
H1H1 H 0.1582 0.3868 0.3789 0.030 Uiso 1 1 calc R U . . .
H1H2 H 0.1992 0.4976 0.4698 0.030 Uiso 1 1 calc R U . . .
C2H C 0.1366(4) 0.3567(4) 0.4972(4) 0.0275(11) Uani 1 1 d . . . . .
H2H1 H 0.1687 0.3999 0.5658 0.033 Uiso 1 1 calc R U . . .
H2H2 H 0.0611 0.3346 0.4813 0.033 Uiso 1 1 calc R U . . .
O2H O 0.1421(3) 0.2593(3) 0.4696(2) 0.0275(8) Uani 1 1 d . . . . .
C3H C 0.0811(4) 0.1868(4) 0.5124(4) 0.0355(13) Uani 1 1 d . . . . .
H3H1 H 0.0858 0.1208 0.4926 0.053 Uiso 1 1 calc R U . . .
H3H2 H 0.1096 0.2264 0.5807 0.053 Uiso 1 1 calc R U . . .
H3H3 H 0.0061 0.1636 0.4931 0.053 Uiso 1 1 calc R U . . .
O1I O 0.6051(2) 0.5690(3) 0.3847(2) 0.0200(7) Uani 1 1 d . . . . .
C1I C 0.6379(4) 0.5729(4) 0.3031(3) 0.0260(11) Uani 1 1 d . . . . .
H1I1 H 0.5911 0.4992 0.2500 0.031 Uiso 1 1 calc R U . . .
H1I2 H 0.7123 0.5910 0.3139 0.031 Uiso 1 1 calc R U . . .
C2I C 0.6313(4) 0.6605(4) 0.2798(4) 0.0266(11) Uani 1 1 d . . . . .
H2I1 H 0.6782 0.7344 0.3325 0.032 Uiso 1 1 calc R U . . .
H2I2 H 0.6548 0.6647 0.2234 0.032 Uiso 1 1 calc R U . . .
O2I O 0.5225(3) 0.6298(3) 0.2631(2) 0.0280(8) Uani 1 1 d . . . . .
C3I C 0.5014(4) 0.6986(5) 0.2299(4) 0.0352(13) Uani 1 1 d . . . . .
H3I1 H 0.4256 0.6726 0.2202 0.053 Uiso 1 1 calc R U . . .
H3I2 H 0.5454 0.7759 0.2762 0.053 Uiso 1 1 calc R U . . .
H3I3 H 0.5186 0.6944 0.1705 0.053 Uiso 1 1 calc R U . . .
O1J O 0.4273(2) 0.3531(2) 0.3276(2) 0.0185(7) Uani 1 1 d . . . . .
C1J C 0.3946(4) 0.2579(4) 0.2454(3) 0.0262(11) Uani 1 1 d . . . . .
H1J1 H 0.4095 0.2066 0.2622 0.031 Uiso 1 1 calc R U . . .
H1J2 H 0.4359 0.2811 0.2020 0.031 Uiso 1 1 calc R U . . .
C2J C 0.2786(4) 0.1991(4) 0.1986(3) 0.0263(11) Uani 1 1 d . . . . .
H2J1 H 0.2637 0.2486 0.1786 0.032 Uiso 1 1 calc R U . . .
H2J2 H 0.2556 0.1316 0.1424 0.032 Uiso 1 1 calc R U . . .
O2J O 0.2213(3) 0.1689(3) 0.2637(3) 0.0327(8) Uani 1 1 d . . . . .
C3J C 0.1081(5) 0.0992(5) 0.2204(4) 0.0499(17) Uani 1 1 d . . . . .
H3J1 H 0.0718 0.0803 0.2671 0.075 Uiso 1 1 calc R U . . .
H3J2 H 0.0842 0.1389 0.1950 0.075 Uiso 1 1 calc R U . . .
H3J3 H 0.0909 0.0306 0.1696 0.075 Uiso 1 1 calc R U . . .
O1K O 0.6335(3) 0.3871(3) 0.3544(2) 0.0226(7) Uani 1 1 d . . . . .
C1K C 0.6594(4) 0.3215(4) 0.2895(4) 0.0327(12) Uani 1 1 d . . . . .
H1K1 H 0.6060 0.2839 0.2276 0.039 Uiso 1 1 calc R U . . .
H1K2 H 0.6549 0.2631 0.3094 0.039 Uiso 1 1 calc R U . . .
C2K C 0.7696(4) 0.3878(5) 0.2798(4) 0.0316(12) Uani 1 1 d . . . . .
H2K1 H 0.7779 0.3417 0.2246 0.038 Uiso 1 1 calc R U . . .
H2K2 H 0.7796 0.4543 0.2705 0.038 Uiso 1 1 calc R U . . .
O2K O 0.8475(3) 0.4216(3) 0.3623(3) 0.0356(9) Uani 1 1 d . . . . .
C3K C 0.9531(5) 0.4825(6) 0.3563(5) 0.0528(18) Uani 1 1 d . . . . .
H3K1 H 1.0045 0.5043 0.4142 0.079 Uiso 1 1 calc R U . . .
H3K2 H 0.9620 0.4357 0.3029 0.079 Uiso 1 1 calc R U . . .
H3K3 H 0.9658 0.5494 0.3477 0.079 Uiso 1 1 calc R U . . .
O1L O 0.4271(7) 0.0237(7) -0.0629(6) 0.050(2) Uani 0.5 1 d D . P A -1
C1L C 0.4276(19) -0.0754(14) -0.0917(16) 0.053(6) Uani 0.5 1 d D . P A -1
H1L1 H 0.4550 -0.0842 -0.1469 0.064 Uiso 0.5 1 calc R U P A -1
H1L2 H 0.3544 -0.1413 -0.1085 0.064 Uiso 0.5 1 calc R U P A -1
C2L C 0.5007(15) -0.0642(16) -0.0090(13) 0.059(5) Uani 0.5 1 d D . P A -1
H2L1 H 0.5534 -0.0817 -0.0287 0.071 Uiso 0.5 1 calc R U P A -1
H2L2 H 0.4589 -0.1141 0.0207 0.071 Uiso 0.5 1 calc R U P A -1
C3L C 0.556(2) 0.059(2) 0.0578(19) 0.080(9) Uani 0.5 1 d D . P A -1
H3L1 H 0.5748 0.0696 0.1240 0.096 Uiso 0.5 1 calc R U P A -1
H3L2 H 0.6212 0.1069 0.0434 0.096 Uiso 0.5 1 calc R U P A -1
C4L C 0.4691(16) 0.0810(17) 0.0364(12) 0.067(6) Uani 0.5 1 d D . P A -1
H4L1 H 0.4136 0.0505 0.0675 0.081 Uiso 0.5 1 calc R U P A -1
H4L2 H 0.4993 0.1618 0.0563 0.081 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sr1 O3 147.61(9) . .
O2 Sr1 O1G 94.85(11) . .
O2 Sr1 O1H 148.34(11) . .
O2 Sr1 O1I 107.98(11) . 2_666
O2 Sr1 O1J 128.51(11) . .
O2 Sr1 O2H 84.65(11) . .
O2 Sr1 O2J 86.21(12) . .
O1G Sr1 O3 56.26(7) . .
O1G Sr1 O1H 113.09(10) . .
O1G Sr1 O1I 79.87(10) . 2_666
O1G Sr1 O1J 64.50(10) . .
O1G Sr1 O2H 159.21(11) . .
O1G Sr1 O2J 111.89(11) . .
O1H Sr1 O3 56.84(7) . .
O1H Sr1 O1I 65.18(10) . 2_666
O1H Sr1 O1J 79.18(9) . .
O2H Sr1 O3 116.78(8) . .
O2H Sr1 O1H 63.91(10) . .
O2H Sr1 O1I 80.53(11) . 2_666
O2H Sr1 O1J 130.82(10) . .
O2H Sr1 O2J 88.85(12) . .
O1I Sr1 O3 56.92(7) 2_666 .
O1I Sr1 O1J 113.19(10) 2_666 .
O1J Sr1 O3 56.27(7) . .
O2J Sr1 O3 116.38(9) . .
O2J Sr1 O1H 96.25(11) . .
O2J Sr1 O1I 161.21(11) . 2_666
O2J Sr1 O1J 63.01(11) . .
O1 Sr2 O3 151.43(9) . .
O1 Sr2 O1G 141.68(10) . 2_666
O1 Sr2 O2G 79.15(11) . 2_666
O1 Sr2 O1H 104.31(11) . .
O1 Sr2 O1I 134.52(11) . .
O1 Sr2 O2I 83.28(12) . .
O1 Sr2 O1J 101.13(11) . .
O1G Sr2 O3 56.04(7) 2_666 .
O1G Sr2 O2G 63.29(10) 2_666 2_666
O1G Sr2 O1I 78.47(10) 2_666 .
O2G Sr2 O3 116.76(8) 2_666 .
O2G Sr2 O1I 126.31(11) 2_666 .
O1I Sr2 O3 56.82(7) . .
O2I Sr2 O3 119.24(8) . .
O2I Sr2 O1G 101.25(11) . 2_666
O2I Sr2 O2G 87.13(11) . 2_666
O2I Sr2 O1H 166.99(11) . .
O2I Sr2 O1I 64.01(10) . .
O2I Sr2 O1J 107.78(10) . .
O1H Sr2 O3 57.57(7) . .
O1H Sr2 O1G 66.21(10) . 2_666
O1H Sr2 O1I 114.39(9) . .
O1H Sr2 O2G 84.02(11) . 2_666
O1H Sr2 O1J 81.44(10) . .
O1J Sr2 O3 57.17(7) . .
O1J Sr2 O1G 113.15(10) . 2_666
O1J Sr2 O2G 165.05(11) . 2_666
O1J Sr2 O1I 63.88(10) . .
O3 Ti1 O1G 82.61(9) . .
O3 Ti1 O1H 83.97(9) . 2_666
O3 Ti1 O1I 84.18(9) . .
O3 Ti1 O1J 83.62(9) . .
O1K Ti1 O3 178.65(11) . .
O1K Ti1 O1G 96.31(13) . .
O1K Ti1 O1H 96.88(14) . 2_666
O1K Ti1 O1I 96.86(14) . .
O1K Ti1 O1J 95.55(14) . .
O1G Ti1 O1H 90.54(13) . 2_666
O1G Ti1 O1I 166.67(13) . .
O1G Ti1 O1J 88.87(13) . .
O1H Ti1 O1I 89.87(13) 2_666 .
O1H Ti1 O1J 167.55(13) 2_666 .
O1J Ti1 O1I 87.88(13) . .
Ti1 O3 Ti1 180.00(5) 2_666 .
Ti1 O3 Sr1 90.37(4) . .
Ti1 O3 Sr1 89.63(4) 2_666 .
Ti1 O3 Sr2 89.07(3) 2_666 .
Ti1 O3 Sr2 90.93(3) . .
Sr1 O3 Sr1 180.0 . 2_666
Sr2 O3 Sr2 180.0 2_666 .
Sr2 O3 Sr1 90.71(4) . 2_666
Sr2 O3 Sr1 89.29(4) . .
Ti1 O1G Sr1 96.81(12) . .
Ti1 O1G Sr2 93.48(12) . 2_666
Sr1 O1G Sr2 102.16(11) . 2_666
Ti1 O1I Sr1 93.86(12) . 2_666
Ti1 O1I Sr2 93.71(12) . .
Sr1 O1I Sr2 99.49(10) 2_666 .
Ti1 O1J Sr2 95.84(12) . .
Ti1 O1J Sr1 93.67(12) . .
Sr2 O1J Sr1 98.79(10) . .
O1 Si1 C1B 109.1(2) . .
O1 Si1 C1A 110.2(2) . .
C1B Si1 C1A 109.4(2) . .
O1 Si1 C1C 114.1(2) . .
C1B Si1 C1C 108.3(2) . .
C1A Si1 C1C 105.8(2) . .
Si1 O1 Sr2 162.2(2) . .
C6A C1A C2A 116.0(5) . .
C6A C1A Si1 118.4(4) . .
C2A C1A Si1 125.6(4) . .
C3A C2A C1A 121.7(6) . .
C3A C2A H2A 119.2 . .
C1A C2A H2A 119.2 . .
C4A C3A C2A 119.6(6) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C5A C4A C3A 120.0(6) . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.2(6) . .
C4A C5A H5A 119.9 . .
C6A C5A H5A 119.9 . .
C5A C6A C1A 122.6(6) . .
C5A C6A H6A 118.7 . .
C1A C6A H6A 118.7 . .
C6B C1B C2B 116.4(5) . .
C6B C1B Si1 125.0(4) . .
C2B C1B Si1 118.3(4) . .
C3B C2B C1B 121.7(6) . .
C3B C2B H2B 119.2 . .
C1B C2B H2B 119.2 . .
C2B C3B C4B 120.3(6) . .
C2B C3B H3B 119.9 . .
C4B C3B H3B 119.9 . .
C5B C4B C3B 120.0(5) . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C5B C6B 120.2(6) . .
C4B C5B H5B 119.9 . .
C6B C5B H5B 119.9 . .
C1B C6B C5B 121.4(6) . .
C1B C6B H6B 119.3 . .
C5B C6B H6B 119.3 . .
C2C C1C C6C 116.9(5) . .
C2C C1C Si1 123.5(4) . .
C6C C1C Si1 119.6(4) . .
C3C C2C C1C 120.9(5) . .
C3C C2C H2C 119.5 . .
C1C C2C H2C 119.5 . .
C4C C3C C2C 121.6(6) . .
C4C C3C H3C 119.2 . .
C2C C3C H3C 119.2 . .
C3C C4C C5C 118.7(5) . .
C3C C4C H4C 120.6 . .
C5C C4C H4C 120.6 . .
C4C C5C C6C 120.2(5) . .
C4C C5C H5C 119.9 . .
C6C C5C H5C 119.9 . .
C5C C6C C1C 121.6(5) . .
C5C C6C H6C 119.2 . .
C1C C6C H6C 119.2 . .
Si2 O2 Sr1 153.6(2) . .
O2 Si2 C1E 110.8(2) . .
O2 Si2 C1F 113.2(2) . .
C1E Si2 C1F 107.6(2) . .
O2 Si2 C1D 114.0(2) . .
C1E Si2 C1D 106.1(2) . .
C1F Si2 C1D 104.6(2) . .
C6D C1D C2D 117.0(5) . .
C6D C1D Si2 120.7(4) . .
C2D C1D Si2 122.3(4) . .
C3D C2D C1D 121.2(5) . .
C3D C2D H2D 119.4 . .
C1D C2D H2D 119.4 . .
C4D C3D C2D 120.1(5) . .
C4D C3D H3D 119.9 . .
C2D C3D H3D 119.9 . .
C5D C4D C3D 119.2(5) . .
C5D C4D H4D 120.4 . .
C3D C4D H4D 120.4 . .
C4D C5D C6D 120.8(5) . .
C4D C5D H5D 119.6 . .
C6D C5D H5D 119.6 . .
C5D C6D C1D 121.7(5) . .
C5D C6D H6D 119.2 . .
C1D C6D H6D 119.2 . .
C6E C1E C2E 116.3(5) . .
C6E C1E Si2 119.8(4) . .
C2E C1E Si2 123.9(4) . .
C3E C2E C1E 121.4(5) . .
C3E C2E H2E 119.3 . .
C1E C2E H2E 119.3 . .
C4E C3E C2E 120.5(6) . .
C4E C3E H3E 119.8 . .
C2E C3E H3E 119.8 . .
C5E C4E C3E 119.4(6) . .
C5E C4E H4E 120.3 . .
C3E C4E H4E 120.3 . .
C4E C5E C6E 120.8(6) . .
C4E C5E H5E 119.6 . .
C6E C5E H5E 119.6 . .
C5E C6E C1E 121.6(6) . .
C5E C6E H6E 119.2 . .
C1E C6E H6E 119.2 . .
C2F C1F C6F 115.3(5) . .
C2F C1F Si2 125.0(4) . .
C6F C1F Si2 119.6(4) . .
C3F C2F C1F 123.4(5) . .
C3F C2F H2F 118.3 . .
C1F C2F H2F 118.3 . .
C4F C3F C2F 119.2(5) . .
C4F C3F H3F 120.4 . .
C2F C3F H3F 120.4 . .
C3F C4F C5F 119.8(6) . .
C3F C4F H4F 120.1 . .
C5F C4F H4F 120.1 . .
C6F C5F C4F 119.8(6) . .
C6F C5F H5F 120.1 . .
C4F C5F H5F 120.1 . .
C5F C6F C1F 122.5(6) . .
C5F C6F H6F 118.8 . .
C1F C6F H6F 118.8 . .
C1G O1G Ti1 129.0(3) . .
C1G O1G Sr1 114.6(3) . .
C1G O1G Sr2 115.9(3) . 2_666
O1G C1G C2G 112.1(4) . .
O1G C1G H1G1 109.2 . .
C2G C1G H1G1 109.2 . .
O1G C1G H1G2 109.2 . .
C2G C1G H1G2 109.2 . .
H1G1 C1G H1G2 107.9 . .
O2G C2G C1G 108.2(4) . .
O2G C2G H2G1 110.1 . .
C1G C2G H2G1 110.1 . .
O2G C2G H2G2 110.1 . .
C1G C2G H2G2 110.1 . .
H2G1 C2G H2G2 108.4 . .
C3G O2G C2G 111.6(4) . .
C3G O2G Sr2 122.9(3) . 2_666
C2G O2G Sr2 118.3(3) . 2_666
O2G C3G H3G1 109.5 . .
O2G C3G H3G2 109.5 . .
H3G1 C3G H3G2 109.5 . .
O2G C3G H3G3 109.5 . .
H3G1 C3G H3G3 109.5 . .
H3G2 C3G H3G3 109.5 . .
C1H O1H Ti1 129.4(3) . 2_666
C1H O1H Sr2 117.6(3) . .
Ti1 O1H Sr2 94.76(12) 2_666 .
C1H O1H Sr1 114.6(3) . .
Ti1 O1H Sr1 94.28(12) 2_666 .
Sr2 O1H Sr1 100.56(10) . .
O1H C1H C2H 111.5(4) . .
O1H C1H H1H1 109.3 . .
C2H C1H H1H1 109.3 . .
O1H C1H H1H2 109.3 . .
C2H C1H H1H2 109.3 . .
H1H1 C1H H1H2 108.0 . .
O2H C2H C1H 108.7(4) . .
O2H C2H H2H1 109.9 . .
C1H C2H H2H1 109.9 . .
O2H C2H H2H2 109.9 . .
C1H C2H H2H2 109.9 . .
H2H1 C2H H2H2 108.3 . .
C2H O2H C3H 110.8(4) . .
C2H O2H Sr1 118.6(3) . .
C3H O2H Sr1 120.5(3) . .
O2H C3H H3H1 109.5 . .
O2H C3H H3H2 109.5 . .
H3H1 C3H H3H2 109.5 . .
O2H C3H H3H3 109.5 . .
H3H1 C3H H3H3 109.5 . .
H3H2 C3H H3H3 109.5 . .
C1I O1I Ti1 123.2(3) . .
C1I O1I Sr1 131.7(3) . 2_666
C1I O1I Sr2 106.9(3) . .
O1I C1I C2I 109.3(4) . .
O1I C1I H1I1 109.8 . .
C2I C1I H1I1 109.8 . .
O1I C1I H1I2 109.8 . .
C2I C1I H1I2 109.8 . .
H1I1 C1I H1I2 108.3 . .
O2I C2I C1I 107.7(4) . .
O2I C2I H2I1 110.2 . .
C1I C2I H2I1 110.2 . .
O2I C2I H2I2 110.2 . .
C1I C2I H2I2 110.2 . .
H2I1 C2I H2I2 108.5 . .
C3I O2I C2I 114.2(4) . .
C3I O2I Sr2 121.9(3) . .
C2I O2I Sr2 119.7(3) . .
O2I C3I H3I1 109.5 . .
O2I C3I H3I2 109.5 . .
H3I1 C3I H3I2 109.5 . .
O2I C3I H3I3 109.5 . .
H3I1 C3I H3I3 109.5 . .
H3I2 C3I H3I3 109.5 . .
C1J O1J Ti1 124.9(3) . .
C1J O1J Sr2 129.1(3) . .
C1J O1J Sr1 106.7(3) . .
O1J C1J C2J 110.3(4) . .
O1J C1J H1J1 109.6 . .
C2J C1J H1J1 109.6 . .
O1J C1J H1J2 109.6 . .
C2J C1J H1J2 109.6 . .
H1J1 C1J H1J2 108.1 . .
O2J C2J C1J 108.3(4) . .
O2J C2J H2J1 110.0 . .
C1J C2J H2J1 110.0 . .
O2J C2J H2J2 110.0 . .
C1J C2J H2J2 110.0 . .
H2J1 C2J H2J2 108.4 . .
C2J O2J C3J 111.9(4) . .
C2J O2J Sr1 119.4(3) . .
C3J O2J Sr1 126.5(3) . .
O2J C3J H3J1 109.5 . .
O2J C3J H3J2 109.5 . .
H3J1 C3J H3J2 109.5 . .
O2J C3J H3J3 109.5 . .
H3J1 C3J H3J3 109.5 . .
H3J2 C3J H3J3 109.5 . .
C1K O1K Ti1 167.1(3) . .
O1K C1K C2K 113.3(4) . .
O1K C1K H1K1 108.9 . .
C2K C1K H1K1 108.9 . .
O1K C1K H1K2 108.9 . .
C2K C1K H1K2 108.9 . .
H1K1 C1K H1K2 107.7 . .
O2K C2K C1K 109.1(4) . .
O2K C2K H2K1 109.9 . .
C1K C2K H2K1 109.9 . .
O2K C2K H2K2 109.9 . .
C1K C2K H2K2 109.9 . .
H2K1 C2K H2K2 108.3 . .
C3K O2K C2K 111.7(4) . .
O2K C3K H3K1 109.5 . .
O2K C3K H3K2 109.5 . .
H3K1 C3K H3K2 109.5 . .
O2K C3K H3K3 109.5 . .
H3K1 C3K H3K3 109.5 . .
H3K2 C3K H3K3 109.5 . .
C1L O1L C4L 109.5(14) . .
O1L C1L C2L 106.5(14) . .
O1L C1L H1L1 110.4 . .
C2L C1L H1L1 110.4 . .
O1L C1L H1L2 110.4 . .
C2L C1L H1L2 110.4 . .
H1L1 C1L H1L2 108.6 . .
C1L C2L C3L 103.3(15) . .
C1L C2L H2L1 111.1 . .
C3L C2L H2L1 111.1 . .
C1L C2L H2L2 111.1 . .
C3L C2L H2L2 111.1 . .
H2L1 C2L H2L2 109.1 . .
C4L C3L C2L 101.1(17) . .
C4L C3L H3L1 111.6 . .
C2L C3L H3L1 111.6 . .
C4L C3L H3L2 111.6 . .
C2L C3L H3L2 111.6 . .
H3L1 C3L H3L2 109.4 . .
O1L C4L C3L 102.6(15) . .
O1L C4L H4L1 111.3 . .
C3L C4L H4L1 111.3 . .
O1L C4L H4L2 111.3 . .
C3L C4L H4L2 111.3 . .
H4L1 C4L H4L2 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.350(3) .
Sr1 O3 2.8565(17) .
Sr1 O1G 2.581(3) .
Sr1 O2H 2.598(3) .
Sr1 O1I 2.639(3) 2_666
Sr1 O1J 2.671(3) .
Sr1 O2J 2.600(4) .
Sr1 O1H 2.628(3) .
Sr2 O1 2.340(3) .
Sr2 O3 2.8396(8) .
Sr2 O1G 2.628(3) 2_666
Sr2 O2G 2.629(3) 2_666
Sr2 O1H 2.576(3) .
Sr2 O1I 2.671(3) .
Sr2 O2I 2.550(3) .
Sr2 O1J 2.601(3) .
Ti1 O1K 1.808(3) .
Ti1 O3 1.9055(9) .
Ti1 O1G 1.994(3) .
Ti1 O1H 2.007(3) 2_666
Ti1 O1J 2.010(3) .
Ti1 O1I 2.010(3) .
Si1 O1 1.579(4) .
Si1 C1B 1.880(5) .
Si1 C1A 1.884(5) .
Si1 C1C 1.903(5) .
C1A C6A 1.386(7) .
C1A C2A 1.401(7) .
C2A C3A 1.396(8) .
C2A H2A 0.9500 .
C3A C4A 1.374(9) .
C3A H3A 0.9500 .
C4A C5A 1.362(10) .
C4A H4A 0.9500 .
C5A C6A 1.380(8) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.395(7) .
C1B C2B 1.409(7) .
C2B C3B 1.376(7) .
C2B H2B 0.9500 .
C3B C4B 1.380(9) .
C3B H3B 0.9500 .
C4B C5B 1.359(9) .
C4B H4B 0.9500 .
C5B C6B 1.399(7) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C2C 1.395(7) .
C1C C6C 1.408(7) .
C2C C3C 1.383(7) .
C2C H2C 0.9500 .
C3C C4C 1.378(8) .
C3C H3C 0.9500 .
C4C C5C 1.379(8) .
C4C H4C 0.9500 .
C5C C6C 1.390(7) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.580(3) .
Si2 C1E 1.886(5) .
Si2 C1F 1.887(5) .
Si2 C1D 1.891(5) .
C1D C6D 1.394(7) .
C1D C2D 1.398(7) .
C2D C3D 1.395(7) .
C2D H2D 0.9500 .
C3D C4D 1.391(8) .
C3D H3D 0.9500 .
C4D C5D 1.367(8) .
C4D H4D 0.9500 .
C5D C6D 1.386(7) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.392(7) .
C1E C2E 1.409(6) .
C2E C3E 1.381(7) .
C2E H2E 0.9500 .
C3E C4E 1.370(9) .
C3E H3E 0.9500 .
C4E C5E 1.364(9) .
C4E H4E 0.9500 .
C5E C6E 1.381(8) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.388(7) .
C1F C6F 1.398(8) .
C2F C3F 1.385(7) .
C2F H2F 0.9500 .
C3F C4F 1.371(8) .
C3F H3F 0.9500 .
C4F C5F 1.385(9) .
C4F H4F 0.9500 .
C5F C6F 1.379(8) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.428(5) .
O1G Sr2 2.628(3) 2_666
C1G C2G 1.495(7) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G 1.434(6) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G 1.422(6) .
O2G Sr2 2.629(3) 2_666
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
O1H C1H 1.426(5) .
O1H Ti1 2.007(3) 2_666
C1H C2H 1.503(7) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.433(5) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.436(6) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O1I C1I 1.419(5) .
O1I Sr1 2.639(3) 2_666
C1I C2I 1.507(6) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.428(6) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.427(6) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J C1J 1.419(5) .
C1J C2J 1.485(7) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C2J O2J 1.431(6) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.431(6) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
O1K C1K 1.407(5) .
C1K C2K 1.508(7) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C2K O2K 1.423(7) .
C2K H2K1 0.9900 .
C2K H2K2 0.9900 .
O2K C3K 1.420(7) .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
O1L C1L 1.417(13) .
O1L C4L 1.425(16) .
C1L C2L 1.522(16) .
C1L H1L1 0.9900 .
C1L H1L2 0.9900 .
C2L C3L 1.535(17) .
C2L H2L1 0.9900 .
C2L H2L2 0.9900 .
C3L C4L 1.519(17) .
C3L H3L1 0.9900 .
C3L H3L2 0.9900 .
C4L H4L1 0.9900 .
C4L H4L2 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3G H3G1 O1 0.98 2.50 3.174(6) 126.0 2_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1B Si1 O1 Sr2 23.3(7) . .
C1A Si1 O1 Sr2 143.3(6) . .
C1C Si1 O1 Sr2 -97.9(7) . .
O1 Si1 C1A C6A 1.3(5) . .
C1B Si1 C1A C6A 121.2(5) . .
C1C Si1 C1A C6A -122.4(5) . .
O1 Si1 C1A C2A -178.3(4) . .
C1B Si1 C1A C2A -58.4(5) . .
C1C Si1 C1A C2A 58.0(5) . .
C6A C1A C2A C3A -2.5(8) . .
Si1 C1A C2A C3A 177.2(4) . .
C1A C2A C3A C4A 1.1(9) . .
C2A C3A C4A C5A 0.0(10) . .
C3A C4A C5A C6A 0.3(11) . .
C4A C5A C6A C1A -1.9(11) . .
C2A C1A C6A C5A 2.9(9) . .
Si1 C1A C6A C5A -176.8(6) . .
O1 Si1 C1B C6B 125.6(5) . .
C1A Si1 C1B C6B 5.0(5) . .
C1C Si1 C1B C6B -109.8(5) . .
O1 Si1 C1B C2B -47.6(4) . .
C1A Si1 C1B C2B -168.2(4) . .
C1C Si1 C1B C2B 77.0(4) . .
C6B C1B C2B C3B 0.2(8) . .
Si1 C1B C2B C3B 174.0(4) . .
C1B C2B C3B C4B 0.0(9) . .
C2B C3B C4B C5B -0.9(9) . .
C3B C4B C5B C6B 1.5(9) . .
C2B C1B C6B C5B 0.4(8) . .
Si1 C1B C6B C5B -173.0(4) . .
C4B C5B C6B C1B -1.2(9) . .
C6C C1C C2C C3C -0.4(8) . .
Si1 C1C C2C C3C -178.3(4) . .
C1C C2C C3C C4C 0.1(9) . .
C2C C3C C4C C5C 1.1(9) . .
C3C C4C C5C C6C -1.9(9) . .
C4C C5C C6C C1C 1.7(9) . .
C2C C1C C6C C5C -0.5(8) . .
Si1 C1C C6C C5C 177.5(5) . .
Sr1 O2 Si2 C1E 150.8(4) . .
Sr1 O2 Si2 C1F 29.9(5) . .
Sr1 O2 Si2 C1D -89.5(5) . .
O2 Si2 C1D C6D -18.4(5) . .
C1E Si2 C1D C6D 103.9(4) . .
C1F Si2 C1D C6D -142.6(4) . .
O2 Si2 C1D C2D 163.3(4) . .
C1E Si2 C1D C2D -74.4(5) . .
C1F Si2 C1D C2D 39.2(5) . .
C6D C1D C2D C3D -0.4(8) . .
Si2 C1D C2D C3D 178.0(4) . .
C1D C2D C3D C4D 0.4(8) . .
C2D C3D C4D C5D 0.4(8) . .
C3D C4D C5D C6D -1.4(8) . .
C4D C5D C6D C1D 1.5(8) . .
C2D C1D C6D C5D -0.6(7) . .
Si2 C1D C6D C5D -178.9(4) . .
O2 Si2 C1E C6E -4.4(5) . .
C1F Si2 C1E C6E 119.7(4) . .
C1D Si2 C1E C6E -128.7(4) . .
O2 Si2 C1E C2E 174.9(4) . .
C1F Si2 C1E C2E -60.9(5) . .
C1D Si2 C1E C2E 50.6(5) . .
C6E C1E C2E C3E -1.4(7) . .
Si2 C1E C2E C3E 179.3(4) . .
C1E C2E C3E C4E -0.9(8) . .
C2E C3E C4E C5E 3.4(9) . .
C3E C4E C5E C6E -3.6(10) . .
C4E C5E C6E C1E 1.3(9) . .
C2E C1E C6E C5E 1.2(8) . .
Si2 C1E C6E C5E -179.4(5) . .
O2 Si2 C1F C2F 97.5(5) . .
C1E Si2 C1F C2F -25.2(5) . .
C1D Si2 C1F C2F -137.7(4) . .
O2 Si2 C1F C6F -77.8(5) . .
C1E Si2 C1F C6F 159.5(5) . .
C1D Si2 C1F C6F 47.0(5) . .
C6F C1F C2F C3F 0.3(8) . .
Si2 C1F C2F C3F -175.2(4) . .
C1F C2F C3F C4F -0.9(8) . .
C2F C3F C4F C5F 1.0(10) . .
C3F C4F C5F C6F -0.4(12) . .
C4F C5F C6F C1F -0.3(12) . .
C2F C1F C6F C5F 0.3(10) . .
Si2 C1F C6F C5F 176.1(6) . .
Ti1 O1G C1G C2G 76.2(5) . .
Sr1 O1G C1G C2G -161.2(3) . .
Sr2 O1G C1G C2G -42.5(5) 2_666 .
O1G C1G C2G O2G 53.2(5) . .
C1G C2G O2G C3G 168.8(4) . .
C1G C2G O2G Sr2 -39.9(5) . 2_666
Ti1 O1H C1H C2H -73.8(5) 2_666 .
Sr2 O1H C1H C2H 162.8(3) . .
Sr1 O1H C1H C2H 45.0(5) . .
O1H C1H C2H O2H -53.7(5) . .
C1H C2H O2H C3H -177.0(4) . .
C1H C2H O2H Sr1 37.4(5) . .
Ti1 O1I C1I C2I 166.0(3) . .
Sr1 O1I C1I C2I -60.3(5) 2_666 .
Sr2 O1I C1I C2I 59.7(4) . .
O1I C1I C2I O2I -60.5(5) . .
C1I C2I O2I C3I -173.3(4) . .
C1I C2I O2I Sr2 29.4(5) . .
Ti1 O1J C1J C2J 169.1(3) . .
Sr2 O1J C1J C2J -54.4(5) . .
Sr1 O1J C1J C2J 62.3(4) . .
O1J C1J C2J O2J -58.0(5) . .
C1J C2J O2J C3J -172.4(4) . .
C1J C2J O2J Sr1 23.1(5) . .
O1G Ti1 O1K C1K 60.3(15) . .
O1H Ti1 O1K C1K 151.6(15) 2_666 .
O1J Ti1 O1K C1K -29.2(15) . .
O1I Ti1 O1K C1K -117.7(15) . .
Ti1 O1K C1K C2K 166.0(12) . .
O1K C1K C2K O2K 71.4(5) . .
C1K C2K O2K C3K 178.7(4) . .
C4L O1L C1L C2L -15(2) . .
O1L C1L C2L C3L -11(3) . .
C1L C2L C3L C4L 31(3) . .
C1L O1L C4L C3L 36.0(18) . .
C2L C3L C4L O1L -41(2) . .
