#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:28:58 +0100 (jue 07 de nov de 2019) $
#$Revision: 224267 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/87/7048767.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_7048767
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, 2(C7 H8)'
_chemical_formula_sum            'C116 H146 O25 Si4 Sr4 Ti2'
_chemical_formula_weight         2498.91
_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                112.91(3)
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90.47(3)
_cell_formula_units_Z            1
_cell_length_a                   13.359(4)
_cell_length_b                   15.235(6)
_cell_length_c                   15.870(6)
_cell_measurement_reflns_used    7954
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      28.7988
_cell_measurement_theta_min      2.7920
_cell_volume                     2969(2)
_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      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.792
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.572
_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    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+2.0059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9912
_reflns_number_total             12686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           3x2C7H8
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_original_cell_volume        2970(2)
_cod_database_code               7048767
_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   0.484
_shelx_estimated_absorpt_t_max   0.622
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 0.53751(2) 0.69585(2) 0.54052(2) 0.01583(7) Uani 1 1 d . . . . .
Sr2 Sr 0.41284(2) 0.54933(2) 0.67172(2) 0.01684(7) Uani 1 1 d . . . . .
Ti1 Ti 0.62907(3) 0.49265(3) 0.55483(3) 0.01622(11) Uani 1 1 d . . . . .
O3 O 0.5000 0.5000 0.5000 0.0171(6) Uani 1 2 d S . P D .
O1 O 0.38076(14) 0.67036(13) 0.81278(13) 0.0239(4) Uani 1 1 d . . . . .
Si1 Si 0.36953(6) 0.72841(5) 0.91914(5) 0.01995(17) Uani 1 1 d . . . . .
C1A C 0.4945(2) 0.78128(19) 0.98132(19) 0.0216(6) Uani 1 1 d . . . . .
C2A1 C 0.5800(8) 0.7182(6) 0.9667(10) 0.027(2) Uani 0.53(3) 1 d . . P A 1
H2A1 H 0.5683 0.6520 0.9315 0.032 Uiso 0.53(3) 1 calc R U P A 1
C3A1 C 0.6768(8) 0.7501(6) 1.0014(11) 0.029(2) Uani 0.53(3) 1 d . . P A 1
H3A1 H 0.7310 0.7079 0.9905 0.034 Uiso 0.53(3) 1 calc R U P A 1
C2A2 C 0.5572(9) 0.7280(7) 1.0077(13) 0.031(3) Uani 0.47(3) 1 d . . P A 2
H2A2 H 0.5363 0.6655 1.0002 0.037 Uiso 0.47(3) 1 calc R U P A 2
C3A2 C 0.6526(9) 0.7625(8) 1.0460(14) 0.037(3) Uani 0.47(3) 1 d . . P A 2
H3A2 H 0.6936 0.7238 1.0674 0.044 Uiso 0.47(3) 1 calc R U P A 2
C4A C 0.6907(2) 0.8501(2) 1.0546(2) 0.0360(8) Uani 1 1 d . . . . .
H4A H 0.7508 0.8740 1.0917 0.043 Uiso 1 1 calc R U . A 1
C5A C 0.6183(2) 0.9106(2) 1.0518(2) 0.0404(9) Uani 1 1 d . . . . .
H5A H 0.6335 0.9771 1.0748 0.048 Uiso 1 1 calc R U . . .
C6A C 0.5221(2) 0.8769(2) 1.0159(3) 0.0427(9) Uani 1 1 d . . . . .
H6A H 0.4731 0.9214 1.0150 0.051 Uiso 1 1 calc R U . . .
C1B C 0.3204(2) 0.6495(2) 0.9764(2) 0.0288(7) Uani 1 1 d . . . . .
C2B1 C 0.3615(5) 0.5556(5) 0.9471(6) 0.0275(18) Uani 0.506(9) 1 d . . P B 1
H2B1 H 0.4067 0.5352 0.8994 0.033 Uiso 0.506(9) 1 calc R U P B 1
C3B1 C 0.3345(5) 0.4962(5) 0.9891(6) 0.035(2) Uani 0.506(9) 1 d . . P B 1
H3B1 H 0.3620 0.4349 0.9727 0.042 Uiso 0.506(9) 1 calc R U P B 1
C2B2 C 0.3857(5) 0.5912(5) 1.0083(6) 0.029(2) Uani 0.494(9) 1 d . . P B 2
H2B2 H 0.4548 0.5898 0.9967 0.035 Uiso 0.494(9) 1 calc R U P B 2
C3B2 C 0.3514(5) 0.5375(5) 1.0550(6) 0.030(2) Uani 0.494(9) 1 d . . P B 2
H3B2 H 0.3973 0.5046 1.0791 0.036 Uiso 0.494(9) 1 calc R U P B 2
C4B C 0.2566(3) 0.5327(3) 1.0651(3) 0.0567(12) Uani 1 1 d . . . . .
H4B H 0.2489 0.5049 1.1087 0.068 Uiso 1 1 calc R U . B 1
C5B C 0.2018(3) 0.6056(2) 1.0645(2) 0.0404(8) Uani 1 1 d . . . . .
H5B H 0.1407 0.6183 1.0946 0.048 Uiso 1 1 calc R U . . .
C6B C 0.2329(2) 0.6629(2) 1.0204(2) 0.0302(7) Uani 1 1 d . . . . .
H6B H 0.1918 0.7136 1.0207 0.036 Uiso 1 1 calc R U . . .
C1C C 0.2802(2) 0.82966(19) 0.94263(19) 0.0210(6) Uani 1 1 d . . . . .
C2C C 0.2222(2) 0.8399(2) 0.8706(2) 0.0238(6) Uani 1 1 d . . . . .
H2C H 0.2294 0.7960 0.8095 0.029 Uiso 1 1 calc R U . . .
C3C C 0.1546(2) 0.9126(2) 0.8867(2) 0.0282(7) Uani 1 1 d . . . . .
H3C H 0.1162 0.9177 0.8368 0.034 Uiso 1 1 calc R U . . .
C4C C 0.1429(2) 0.9776(2) 0.9747(2) 0.0297(7) Uani 1 1 d . . . . .
H4C H 0.0969 1.0275 0.9855 0.036 Uiso 1 1 calc R U . . .
C5C C 0.1991(2) 0.9695(2) 1.0472(2) 0.0303(7) Uani 1 1 d . . . . .
H5C H 0.1916 1.0139 1.1081 0.036 Uiso 1 1 calc R U . . .
C6C C 0.2662(2) 0.89660(19) 1.0309(2) 0.0250(6) Uani 1 1 d . . . . .
H6C H 0.3039 0.8919 1.0814 0.030 Uiso 1 1 calc R U . . .
O2 O 0.63737(13) 0.80670(12) 0.50951(12) 0.0188(4) Uani 1 1 d . . . . .
Si2 Si 0.72655(5) 0.88376(5) 0.54343(5) 0.01660(16) Uani 1 1 d . . . . .
C1D C 0.8422(2) 0.84269(18) 0.5910(2) 0.0210(6) Uani 1 1 d . . . . .
C2D C 0.8486(2) 0.8516(2) 0.6822(2) 0.0276(7) Uani 1 1 d . . . . .
H2D H 0.7974 0.8836 0.7211 0.033 Uiso 1 1 calc R U . . .
C3D C 0.9279(3) 0.8150(2) 0.7176(2) 0.0377(8) Uani 1 1 d . . . . .
H3D H 0.9306 0.8224 0.7800 0.045 Uiso 1 1 calc R U . . .
C4D C 1.0030(2) 0.7677(2) 0.6614(3) 0.0393(9) Uani 1 1 d . . . . .
H4D H 1.0573 0.7427 0.6853 0.047 Uiso 1 1 calc R U . . .
C5D C 0.9987(2) 0.7570(2) 0.5713(2) 0.0320(8) Uani 1 1 d . . . . .
H5D H 1.0496 0.7241 0.5325 0.038 Uiso 1 1 calc R U . . .
C6D C 0.9193(2) 0.79475(19) 0.5369(2) 0.0252(7) Uani 1 1 d . . . . .
H6D H 0.9177 0.7876 0.4747 0.030 Uiso 1 1 calc R U . . .
C1E C 0.7659(2) 0.92095(18) 0.44918(19) 0.0186(6) Uani 1 1 d . . . . .
C2E C 0.8531(2) 0.97492(19) 0.4554(2) 0.0239(6) Uani 1 1 d . . . . .
H2E H 0.9011 0.9857 0.5050 0.029 Uiso 1 1 calc R U . . .
C3E C 0.8718(2) 1.0132(2) 0.3913(2) 0.0303(7) Uani 1 1 d . . . . .
H3E H 0.9319 1.0494 0.3974 0.036 Uiso 1 1 calc R U . . .
C4E C 0.8030(3) 0.9986(2) 0.3184(2) 0.0371(8) Uani 1 1 d . . . . .
H4E H 0.8151 1.0256 0.2750 0.045 Uiso 1 1 calc R U . . .
C5E C 0.7164(2) 0.9444(2) 0.3094(2) 0.0346(8) Uani 1 1 d . . . . .
H5E H 0.6691 0.9336 0.2593 0.042 Uiso 1 1 calc R U . . .
C6E C 0.6982(2) 0.9055(2) 0.3736(2) 0.0265(7) Uani 1 1 d . . . . .
H6E H 0.6388 0.8678 0.3662 0.032 Uiso 1 1 calc R U . . .
C1F C 0.6941(2) 0.99892(18) 0.63915(18) 0.0185(6) Uani 1 1 d . . . . .
C2F C 0.7685(2) 1.06739(19) 0.68935(19) 0.0239(6) Uani 1 1 d . . . . .
H2F H 0.8366 1.0546 0.6760 0.029 Uiso 1 1 calc R U . . .
C3F C 0.7457(2) 1.1530(2) 0.7578(2) 0.0255(7) Uani 1 1 d . . . . .
H3F H 0.7977 1.1982 0.7905 0.031 Uiso 1 1 calc R U . . .
C4F C 0.6467(2) 1.1729(2) 0.7786(2) 0.0295(7) Uani 1 1 d . . . . .
H4F H 0.6307 1.2317 0.8254 0.035 Uiso 1 1 calc R U . . .
C5F C 0.5721(2) 1.1069(2) 0.7309(2) 0.0308(7) Uani 1 1 d . . . . .
H5F H 0.5043 1.1203 0.7452 0.037 Uiso 1 1 calc R U . . .
C6F C 0.5948(2) 1.0207(2) 0.6620(2) 0.0253(6) Uani 1 1 d . . . . .
H6F H 0.5422 0.9758 0.6300 0.030 Uiso 1 1 calc R U . . .
O1G O 0.55402(13) 0.41948(12) 0.61354(13) 0.0192(4) Uani 1 1 d . . . . .
C1G C 0.5855(2) 0.4028(2) 0.6928(2) 0.0256(7) Uani 1 1 d . . . . .
H1G1 H 0.6048 0.4641 0.7439 0.031 Uiso 1 1 calc R U . . .
H1G2 H 0.6447 0.3620 0.6801 0.031 Uiso 1 1 calc R U . . .
C2G C 0.5014(2) 0.3547(2) 0.7191(2) 0.0335(8) Uani 1 1 d . . . . .
H2G1 H 0.4885 0.2895 0.6721 0.040 Uiso 1 1 calc R U . C 1
H2G2 H 0.5194 0.3499 0.7785 0.040 Uiso 1 1 calc R U . C 1
O2G1 O 0.4121(15) 0.4110(13) 0.7266(11) 0.023(2) Uani 0.54(3) 1 d . . P D 1
C3G1 C 0.3264(6) 0.3591(8) 0.7378(13) 0.033(3) Uani 0.54(3) 1 d . . P D 1
H3G1 H 0.3065 0.3069 0.6793 0.049 Uiso 0.54(3) 1 calc R U P D 1
H3G2 H 0.2705 0.4022 0.7579 0.049 Uiso 0.54(3) 1 calc R U P D 1
H3G3 H 0.3439 0.3328 0.7839 0.049 Uiso 0.54(3) 1 calc R U P D 1
O2G2 O 0.4256(19) 0.4241(17) 0.7541(13) 0.031(3) Uani 0.46(3) 1 d . . P D 2
C3G2 C 0.3425(9) 0.3925(12) 0.7892(14) 0.038(3) Uani 0.46(3) 1 d . . P D 2
H3G4 H 0.3143 0.3325 0.7429 0.057 Uiso 0.46(3) 1 calc R U P D 2
H3G5 H 0.2911 0.4408 0.8044 0.057 Uiso 0.46(3) 1 calc R U P D 2
H3G6 H 0.3652 0.3825 0.8445 0.057 Uiso 0.46(3) 1 calc R U P D 2
O1H O 0.58943(13) 0.61275(12) 0.65540(12) 0.0186(4) Uani 1 1 d . . . . .
C1H C 0.6567(2) 0.68261(19) 0.7196(2) 0.0241(6) Uani 1 1 d . . . . .
H1H1 H 0.7083 0.7014 0.6868 0.029 Uiso 1 1 calc R U . . .
H1H2 H 0.6909 0.6557 0.7606 0.029 Uiso 1 1 calc R U . . .
C2H C 0.5998(2) 0.7687(2) 0.77550(19) 0.0245(6) Uani 1 1 d . . . . .
H2H1 H 0.5509 0.7511 0.8115 0.029 Uiso 1 1 calc R U . . .
H2H2 H 0.6467 0.8185 0.8186 0.029 Uiso 1 1 calc R U . . .
O2H O 0.54837(15) 0.80391(13) 0.71376(14) 0.0274(5) Uani 1 1 d . . . . .
C3H C 0.4836(3) 0.8791(2) 0.7624(2) 0.0345(8) Uani 1 1 d . . . . .
H3H1 H 0.4379 0.8566 0.7966 0.052 Uiso 1 1 calc R U . . .
H3H2 H 0.4445 0.8983 0.7186 0.052 Uiso 1 1 calc R U . . .
H3H3 H 0.5240 0.9338 0.8051 0.052 Uiso 1 1 calc R U . . .
O1I O 0.32723(13) 0.43136(12) 0.51534(13) 0.0177(4) Uani 1 1 d . . . . .
C1I C 0.22903(19) 0.39552(18) 0.5180(2) 0.0212(6) Uani 1 1 d . . . . .
H1I1 H 0.2343 0.3425 0.5391 0.025 Uiso 1 1 calc R U . . .
H1I2 H 0.1965 0.3698 0.4553 0.025 Uiso 1 1 calc R U . . .
C2I C 0.1645(2) 0.4711(2) 0.5807(2) 0.0250(6) Uani 1 1 d . . . . .
H2I1 H 0.1493 0.5194 0.5549 0.030 Uiso 1 1 calc R U . . .
H2I2 H 0.1004 0.4420 0.5874 0.030 Uiso 1 1 calc R U . . .
O2I O 0.21824(14) 0.51507(14) 0.66823(14) 0.0270(5) Uani 1 1 d . . . . .
C3I C 0.1550(2) 0.5647(2) 0.7394(2) 0.0332(8) Uani 1 1 d . . . . .
H3I1 H 0.1135 0.6079 0.7212 0.050 Uiso 1 1 calc R U . . .
H3I2 H 0.1961 0.6017 0.7954 0.050 Uiso 1 1 calc R U . . .
H3I3 H 0.1116 0.5189 0.7510 0.050 Uiso 1 1 calc R U . . .
O1J O 0.36204(13) 0.62706(12) 0.55743(13) 0.0180(4) Uani 1 1 d . . . . .
C1J C 0.2863(2) 0.69662(18) 0.5787(2) 0.0228(6) Uani 1 1 d . . . . .
H1J1 H 0.2960 0.7403 0.6440 0.027 Uiso 1 1 calc R U . . .
H1J2 H 0.2196 0.6643 0.5696 0.027 Uiso 1 1 calc R U . . .
C2J C 0.2888(2) 0.75392(19) 0.5194(2) 0.0251(7) Uani 1 1 d . . . . .
H2J1 H 0.2719 0.7119 0.4546 0.030 Uiso 1 1 calc R U . . .
H2J2 H 0.2387 0.8044 0.5388 0.030 Uiso 1 1 calc R U . . .
O2J O 0.38658(14) 0.79600(13) 0.52838(13) 0.0228(4) Uani 1 1 d . . . . .
C3J C 0.3910(2) 0.85667(19) 0.4781(2) 0.0262(7) Uani 1 1 d . . . . .
H3J1 H 0.3651 0.8213 0.4147 0.039 Uiso 1 1 calc R U . . .
H3J2 H 0.4607 0.8775 0.4786 0.039 Uiso 1 1 calc R U . . .
H3J3 H 0.3502 0.9125 0.5068 0.039 Uiso 1 1 calc R U . . .
O1K O 0.75272(13) 0.49206(13) 0.60706(13) 0.0236(4) Uani 1 1 d . . . . .
C1K C 0.8484(2) 0.5139(2) 0.6531(2) 0.0343(8) Uani 1 1 d . . . . .
H1K1 H 0.8495 0.5794 0.7007 0.041 Uiso 1 1 calc R U . . .
H1K2 H 0.8989 0.5119 0.6089 0.041 Uiso 1 1 calc R U . . .
C2K C 0.8762(2) 0.4458(2) 0.6970(2) 0.0370(8) Uani 1 1 d . . . . .
H2K1 H 0.9364 0.4706 0.7394 0.044 Uiso 1 1 calc R U . . .
H2K2 H 0.8205 0.4382 0.7326 0.044 Uiso 1 1 calc R U . . .
O2K O 0.89612(16) 0.35747(16) 0.62772(16) 0.0378(6) Uani 1 1 d . . . . .
C3K C 0.9052(3) 0.2835(3) 0.6606(3) 0.0669(13) Uani 1 1 d . . . . .
H3K1 H 0.9580 0.3012 0.7102 0.100 Uiso 1 1 calc R U . . .
H3K2 H 0.9227 0.2245 0.6106 0.100 Uiso 1 1 calc R U . . .
H3K3 H 0.8414 0.2736 0.6838 0.100 Uiso 1 1 calc R U . . .
C1L C 0.9674(3) 0.7193(3) 0.0145(3) 0.0558(11) Uani 1 1 d . . . . .
C2L C 0.9954(3) 0.8112(3) 0.0689(4) 0.0617(12) Uani 1 1 d . . . . .
H2L H 1.0289 0.8494 0.0433 0.074 Uiso 1 1 calc R U . . .
C3L C 0.9759(4) 0.8493(4) 0.1604(4) 0.0864(19) Uani 1 1 d . . . . .
H3L H 0.9955 0.9132 0.1985 0.104 Uiso 1 1 calc R U . . .
C4L C 0.9270(4) 0.7915(5) 0.1948(4) 0.0824(18) Uani 1 1 d . . . . .
H4L H 0.9104 0.8184 0.2570 0.099 Uiso 1 1 calc R U . . .
C5L C 0.9019(3) 0.7011(5) 0.1464(4) 0.0849(17) Uani 1 1 d . . . . .
H5L H 0.8713 0.6628 0.1734 0.102 Uiso 1 1 calc R U . . .
C6L C 0.9223(3) 0.6639(4) 0.0529(4) 0.0713(14) Uani 1 1 d . . . . .
H6L H 0.9045 0.5992 0.0159 0.086 Uiso 1 1 calc R U . . .
C7L C 0.9862(6) 0.6808(6) -0.0847(4) 0.142(3) Uani 1 1 d . . . . .
H7L1 H 1.0183 0.6191 -0.1015 0.213 Uiso 1 1 calc R U . . .
H7L2 H 1.0304 0.7254 -0.0972 0.213 Uiso 1 1 calc R U . . .
H7L3 H 0.9224 0.6724 -0.1208 0.213 Uiso 1 1 calc R U . . .
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 145.04(5) . .
O2 Sr1 O1G 108.38(7) . 2_666
O2 Sr1 O1H 125.67(6) . .
O2 Sr1 O2H 90.77(7) . .
O2 Sr1 O1I 91.02(6) . 2_666
O2 Sr1 O1J 151.47(6) . .
O2 Sr1 O2J 86.49(7) . .
O1G Sr1 O3 57.33(5) 2_666 .
O1G Sr1 O1H 113.97(6) 2_666 .
O1G Sr1 O1J 65.04(7) 2_666 .
O1H Sr1 O3 56.65(5) . .
O2H Sr1 O3 114.63(5) . .
O2H Sr1 O1G 154.48(6) . 2_666
O2H Sr1 O1H 63.37(6) . .
O2H Sr1 O1J 90.04(7) . .
O1I Sr1 O3 56.84(5) 2_666 .
O1I Sr1 O1G 80.70(6) 2_666 2_666
O1I Sr1 O1H 64.94(6) 2_666 .
O1I Sr1 O2H 116.58(7) 2_666 .
O1I Sr1 O1J 113.93(6) 2_666 .
O1J Sr1 O3 57.08(5) . .
O1J Sr1 O1H 79.58(6) . .
O2J Sr1 O3 117.51(5) . .
O2J Sr1 O1G 79.02(7) . 2_666
O2J Sr1 O1H 132.99(6) . .
O2J Sr1 O2H 85.71(7) . .
O2J Sr1 O1I 157.62(6) . 2_666
O2J Sr1 O1J 65.14(6) . .
O1 Sr2 O3 146.97(5) . .
O1 Sr2 O1G 134.80(7) . .
O1 Sr2 O2G1 96.7(4) . .
O1 Sr2 O2G2 89.5(5) . .
O1 Sr2 O1H 97.37(7) . .
O1 Sr2 O1I 143.42(6) . .
O1 Sr2 O2I 81.95(7) . .
O1 Sr2 O1J 102.00(7) . .
O1G Sr2 O3 56.59(5) . .
O1G Sr2 O2G2 64.4(5) . .
O2G1 Sr2 O3 112.6(4) . .
O2G1 Sr2 O1G 62.3(5) . .
O2G1 Sr2 O1H 115.6(4) . .
O2G1 Sr2 O1I 87.9(3) . .
O2G1 Sr2 O2I 79.1(4) . .
O2G1 Sr2 O1J 152.9(3) . .
O2G2 Sr2 O3 118.0(5) . .
O1H Sr2 O3 57.01(5) . .
O1H Sr2 O1G 63.67(6) . .
O1H Sr2 O2G2 111.6(5) . .
O1H Sr2 O1I 113.26(6) . .
O1H Sr2 O2I 165.22(6) . .
O1I Sr2 O3 56.28(5) . .
O1I Sr2 O1G 79.04(6) . .
O1I Sr2 O2G2 96.9(4) . .
O1I Sr2 O2I 63.28(7) . .
O2I Sr2 O3 117.21(5) . .
O2I Sr2 O1G 126.56(6) . .
O2I Sr2 O2G2 83.2(5) . .
O1J Sr2 O3 57.27(5) . .
O1J Sr2 O1G 113.86(6) . .
O1J Sr2 O2G2 161.7(5) . .
O1J Sr2 O1H 81.35(6) . .
O1J Sr2 O1I 65.44(6) . .
O1J Sr2 O2I 84.35(7) . .
O3 Ti1 O1G 84.02(6) . .
O3 Ti1 O1H 83.60(6) . .
O3 Ti1 O1I 82.88(6) . 2_666
O3 Ti1 O1J 83.74(6) . 2_666
O1K Ti1 O3 176.94(7) . .
O1K Ti1 O1G 98.46(9) . .
O1K Ti1 O1H 94.66(9) . .
O1K Ti1 O1I 94.61(9) . 2_666
O1K Ti1 O1J 98.03(9) . 2_666
O1I Ti1 O1G 166.88(8) 2_666 .
O1I Ti1 O1H 89.70(8) 2_666 .
O1I Ti1 O1J 89.66(8) 2_666 2_666
O1G Ti1 O1H 88.16(8) . .
O1G Ti1 O1J 89.60(8) . 2_666
O1H Ti1 O1J 167.31(8) . 2_666
Ti1 O3 Ti1 180.0 2_666 .
Ti1 O3 Sr1 89.82(4) 2_666 .
Ti1 O3 Sr1 90.18(4) . .
Sr1 O3 Sr1 180.0 . 2_666
Sr1 O3 Sr2 89.64(3) . .
Sr1 O3 Sr2 90.36(3) 2_666 .
Sr2 O3 Sr2 180.0 . 2_666
Ti1 O3 Sr2 89.33(3) 2_666 .
Ti1 O3 Sr2 90.67(3) . .
Ti1 O1I Sr1 95.73(7) 2_666 2_666
Ti1 O1I Sr2 94.19(7) 2_666 .
Ti1 O1G Sr1 94.24(8) . 2_666
Ti1 O1G Sr2 93.96(7) . .
Ti1 O1H Sr1 93.33(8) . .
Ti1 O1H Sr2 96.04(8) . .
Ti1 O1J Sr1 93.94(8) 2_666 .
Ti1 O1J Sr2 95.09(7) 2_666 .
Sr1 O1G Sr2 99.08(7) 2_666 .
Sr1 O1I Sr2 101.18(7) 2_666 .
Sr2 O1H Sr1 98.89(6) . .
Sr2 O1J Sr1 100.15(6) . .
Si1 O1 Sr2 162.66(12) . .
O1 Si1 C1C 112.55(12) . .
O1 Si1 C1A 111.55(12) . .
C1C Si1 C1A 107.45(13) . .
O1 Si1 C1B 111.71(13) . .
C1C Si1 C1B 106.82(13) . .
C1A Si1 C1B 106.40(13) . .
C2A2 C1A C6A 114.0(5) . .
C6A C1A C2A1 113.5(4) . .
C2A2 C1A Si1 120.0(5) . .
C6A C1A Si1 125.2(2) . .
C2A1 C1A Si1 118.1(4) . .
C3A1 C2A1 C1A 123.5(7) . .
C3A1 C2A1 H2A1 118.3 . .
C1A C2A1 H2A1 118.3 . .
C2A1 C3A1 C4A 116.3(6) . .
C2A1 C3A1 H3A1 121.8 . .
C4A C3A1 H3A1 121.8 . .
C1A C2A2 C3A2 121.0(8) . .
C1A C2A2 H2A2 119.5 . .
C3A2 C2A2 H2A2 119.5 . .
C4A C3A2 C2A2 123.1(7) . .
C4A C3A2 H3A2 118.4 . .
C2A2 C3A2 H3A2 118.4 . .
C5A C4A C3A2 112.8(5) . .
C5A C4A C3A1 119.9(4) . .
C5A C4A H4A 120.0 . .
C3A1 C4A H4A 120.0 . .
C4A C5A C6A 120.9(3) . .
C4A C5A H5A 119.5 . .
C6A C5A H5A 119.5 . .
C1A C6A C5A 122.8(3) . .
C1A C6A H6A 118.6 . .
C5A C6A H6A 118.6 . .
C6B C1B C2B1 116.9(4) . .
C6B C1B C2B2 109.2(4) . .
C6B C1B Si1 124.7(2) . .
C2B1 C1B Si1 115.5(3) . .
C2B2 C1B Si1 122.5(3) . .
C3B1 C2B1 C1B 119.1(6) . .
C3B1 C2B1 H2B1 120.4 . .
C1B C2B1 H2B1 120.4 . .
C2B1 C3B1 C4B 118.0(5) . .
C2B1 C3B1 H3B1 121.0 . .
C4B C3B1 H3B1 121.0 . .
C3B2 C2B2 C1B 122.9(6) . .
C3B2 C2B2 H2B2 118.5 . .
C1B C2B2 H2B2 118.5 . .
C4B C3B2 C2B2 119.3(6) . .
C4B C3B2 H3B2 120.3 . .
C2B2 C3B2 H3B2 120.3 . .
C3B2 C4B C5B 117.3(4) . .
C5B C4B C3B1 115.5(4) . .
C5B C4B H4B 122.2 . .
C3B1 C4B H4B 122.2 . .
C4B C5B C6B 120.9(3) . .
C4B C5B H5B 119.6 . .
C6B C5B H5B 119.6 . .
C1B C6B C5B 122.8(3) . .
C1B C6B H6B 118.6 . .
C5B C6B H6B 118.6 . .
C6C C1C C2C 116.4(2) . .
C6C C1C Si1 122.9(2) . .
C2C C1C Si1 120.7(2) . .
C3C C2C C1C 121.5(3) . .
C3C C2C H2C 119.2 . .
C1C C2C H2C 119.2 . .
C4C C3C C2C 120.5(3) . .
C4C C3C H3C 119.8 . .
C2C C3C H3C 119.8 . .
C3C C4C C5C 119.4(3) . .
C3C C4C H4C 120.3 . .
C5C C4C H4C 120.3 . .
C6C C5C C4C 120.0(3) . .
C6C C5C H5C 120.0 . .
C4C C5C H5C 120.0 . .
C5C C6C C1C 122.2(3) . .
C5C C6C H6C 118.9 . .
C1C C6C H6C 118.9 . .
Si2 O2 Sr1 147.40(11) . .
O2 Si2 C1E 111.99(12) . .
O2 Si2 C1F 113.69(12) . .
C1E Si2 C1F 104.60(12) . .
O2 Si2 C1D 113.48(11) . .
C1E Si2 C1D 107.95(13) . .
C1F Si2 C1D 104.44(13) . .
C6D C1D C2D 116.6(3) . .
C6D C1D Si2 123.1(2) . .
C2D C1D Si2 120.0(2) . .
C3D C2D C1D 121.8(3) . .
C3D C2D H2D 119.1 . .
C1D C2D H2D 119.1 . .
C4D C3D C2D 119.7(3) . .
C4D C3D H3D 120.1 . .
C2D C3D H3D 120.1 . .
C5D C4D C3D 120.0(3) . .
C5D C4D H4D 120.0 . .
C3D C4D H4D 120.0 . .
C4D C5D C6D 119.7(3) . .
C4D C5D H5D 120.1 . .
C6D C5D H5D 120.1 . .
C5D C6D C1D 122.2(3) . .
C5D C6D H6D 118.9 . .
C1D C6D H6D 118.9 . .
C2E C1E C6E 116.8(3) . .
C2E C1E Si2 123.8(2) . .
C6E C1E Si2 118.8(2) . .
C3E C2E C1E 122.0(3) . .
C3E C2E H2E 119.0 . .
C1E C2E H2E 119.0 . .
C4E C3E C2E 120.1(3) . .
C4E C3E H3E 120.0 . .
C2E C3E H3E 120.0 . .
C3E C4E C5E 119.5(3) . .
C3E C4E H4E 120.3 . .
C5E C4E H4E 120.3 . .
C4E C5E C6E 120.3(3) . .
C4E C5E H5E 119.9 . .
C6E C5E H5E 119.9 . .
C5E C6E C1E 121.3(3) . .
C5E C6E H6E 119.3 . .
C1E C6E H6E 119.3 . .
C2F C1F C6F 116.9(3) . .
C2F C1F Si2 121.3(2) . .
C6F C1F Si2 121.8(2) . .
C3F C2F C1F 122.0(3) . .
C3F C2F H2F 119.0 . .
C1F C2F H2F 119.0 . .
C2F C3F C4F 119.9(3) . .
C2F C3F H3F 120.0 . .
C4F C3F H3F 120.0 . .
C5F C4F C3F 119.5(3) . .
C5F C4F H4F 120.3 . .
C3F C4F H4F 120.3 . .
C4F C5F C6F 120.8(3) . .
C4F C5F H5F 119.6 . .
C6F C5F H5F 119.6 . .
C5F C6F C1F 121.0(3) . .
C5F C6F H6F 119.5 . .
C1F C6F H6F 119.5 . .
C1G O1G Ti1 127.21(16) . .
C1G O1G Sr1 129.87(16) . 2_666
C1G O1G Sr2 103.97(15) . .
O1G C1G C2G 109.3(2) . .
O1G C1G H1G1 109.8 . .
C2G C1G H1G1 109.8 . .
O1G C1G H1G2 109.8 . .
C2G C1G H1G2 109.8 . .
H1G1 C1G H1G2 108.3 . .
O2G2 C2G C1G 107.2(10) . .
O2G1 C2G C1G 108.4(8) . .
O2G1 C2G H2G1 110.0 . .
C1G C2G H2G1 110.0 . .
O2G1 C2G H2G2 110.0 . .
C1G C2G H2G2 110.0 . .
H2G1 C2G H2G2 108.4 . .
C3G1 O2G1 C2G 109.5(12) . .
C3G1 O2G1 Sr2 127.9(10) . .
C2G O2G1 Sr2 119.6(11) . .
O2G1 C3G1 H3G1 109.5 . .
O2G1 C3G1 H3G2 109.5 . .
H3G1 C3G1 H3G2 109.5 . .
O2G1 C3G1 H3G3 109.5 . .
H3G1 C3G1 H3G3 109.5 . .
H3G2 C3G1 H3G3 109.5 . .
C3G2 O2G2 C2G 114.9(17) . .
C3G2 O2G2 Sr2 124.3(13) . .
C2G O2G2 Sr2 113.4(12) . .
O2G2 C3G2 H3G4 109.5 . .
O2G2 C3G2 H3G5 109.5 . .
H3G4 C3G2 H3G5 109.5 . .
O2G2 C3G2 H3G6 109.5 . .
H3G4 C3G2 H3G6 109.5 . .
H3G5 C3G2 H3G6 109.5 . .
C1H O1H Ti1 125.57(16) . .
C1H O1H Sr2 131.69(16) . .
C1H O1H Sr1 101.58(15) . .
O1H C1H C2H 109.8(2) . .
O1H C1H H1H1 109.7 . .
C2H C1H H1H1 109.7 . .
O1H C1H H1H2 109.7 . .
C2H C1H H1H2 109.7 . .
H1H1 C1H H1H2 108.2 . .
O2H C2H C1H 108.2(2) . .
O2H C2H H2H1 110.1 . .
C1H C2H H2H1 110.1 . .
O2H C2H H2H2 110.1 . .
C1H C2H H2H2 110.1 . .
H2H1 C2H H2H2 108.4 . .
C3H O2H C2H 110.5(2) . .
C3H O2H Sr1 128.06(18) . .
C2H O2H Sr1 117.85(15) . .
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 128.33(16) . 2_666
C1I O1I Sr1 115.44(14) . 2_666
C1I O1I Sr2 116.75(15) . .
O1I C1I C2I 112.3(2) . .
O1I C1I H1I1 109.1 . .
C2I C1I H1I1 109.1 . .
O1I C1I H1I2 109.1 . .
C2I C1I H1I2 109.1 . .
H1I1 C1I H1I2 107.9 . .
O2I C2I C1I 108.3(2) . .
O2I C2I H2I1 110.0 . .
C1I C2I H2I1 110.0 . .
O2I C2I H2I2 110.0 . .
C1I C2I H2I2 110.0 . .
H2I1 C2I H2I2 108.4 . .
C3I O2I C2I 112.7(2) . .
C3I O2I Sr2 125.08(17) . .
C2I O2I Sr2 118.12(16) . .
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 128.87(17) . 2_666
C1J O1J Sr2 120.08(16) . .
C1J O1J Sr1 112.70(15) . .
O1J C1J C2J 111.8(2) . .
O1J C1J H1J1 109.3 . .
C2J C1J H1J1 109.3 . .
O1J C1J H1J2 109.3 . .
C2J C1J H1J2 109.3 . .
H1J1 C1J H1J2 107.9 . .
O2J C2J C1J 109.3(2) . .
O2J C2J H2J1 109.8 . .
C1J C2J H2J1 109.8 . .
O2J C2J H2J2 109.8 . .
C1J C2J H2J2 109.8 . .
H2J1 C2J H2J2 108.3 . .
C2J O2J C3J 111.4(2) . .
C2J O2J Sr1 117.43(14) . .
C3J O2J Sr1 121.04(16) . .
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 167.11(18) . .
O1K C1K C2K 112.1(3) . .
O1K C1K H1K1 109.2 . .
C2K C1K H1K1 109.2 . .
O1K C1K H1K2 109.2 . .
C2K C1K H1K2 109.2 . .
H1K1 C1K H1K2 107.9 . .
O2K C2K C1K 108.5(3) . .
O2K C2K H2K1 110.0 . .
C1K C2K H2K1 110.0 . .
O2K C2K H2K2 110.0 . .
C1K C2K H2K2 110.0 . .
H2K1 C2K H2K2 108.4 . .
C2K O2K C3K 112.7(3) . .
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 . .
C2L C1L C6L 118.9(4) . .
C2L C1L C7L 119.9(5) . .
C6L C1L C7L 121.2(5) . .
C1L C2L C3L 120.9(5) . .
C1L C2L H2L 119.5 . .
C3L C2L H2L 119.5 . .
C2L C3L C4L 117.8(5) . .
C2L C3L H3L 121.1 . .
C4L C3L H3L 121.1 . .
C5L C4L C3L 123.9(5) . .
C5L C4L H4L 118.1 . .
C3L C4L H4L 118.1 . .
C4L C5L C6L 117.2(5) . .
C4L C5L H5L 121.4 . .
C6L C5L H5L 121.4 . .
C1L C6L C5L 121.2(5) . .
C1L C6L H6L 119.4 . .
C5L C6L H6L 119.4 . .
C1L C7L H7L1 109.5 . .
C1L C7L H7L2 109.5 . .
H7L1 C7L H7L2 109.5 . .
C1L C7L H7L3 109.5 . .
H7L1 C7L H7L3 109.5 . .
H7L2 C7L H7L3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.356(2) .
Sr1 O3 2.8311(12) .
Sr1 O1G 2.620(2) 2_666
Sr1 O1I 2.588(2) 2_666
Sr1 O1J 2.629(2) .
Sr1 O2J 2.582(2) .
Sr1 O1H 2.662(2) .
Sr1 O2H 2.592(2) .
Sr2 O1 2.344(2) .
Sr2 O3 2.8466(12) .
Sr2 O1G 2.673(2) .
Sr2 O2G2 2.70(2) .
Sr2 O2G1 2.575(19) .
Sr2 O1H 2.605(2) .
Sr2 O1I 2.625(2) .
Sr2 O2I 2.641(2) .
Sr2 O1J 2.590(2) .
Ti1 O3 1.9137(8) .
Ti1 O1K 1.8101(19) .
Ti1 O1G 2.001(2) .
Ti1 O1H 2.002(2) .
Ti1 O1I 1.996(2) 2_666
Ti1 O1J 2.003(2) 2_666
O1 Si1 1.588(2) .
Si1 C1C 1.890(3) .
Si1 C1A 1.896(3) .
Si1 C1B 1.898(3) .
C1A C2A2 1.332(10) .
C1A C6A 1.380(4) .
C1A C2A1 1.467(10) .
C2A1 C3A1 1.385(11) .
C2A1 H2A1 0.9500 .
C3A1 C4A 1.430(10) .
C3A1 H3A1 0.9500 .
C2A2 C3A2 1.389(13) .
C2A2 H2A2 0.9500 .
C3A2 C4A 1.378(10) .
C3A2 H3A2 0.9500 .
C4A C5A 1.353(4) .
C4A H4A 0.9500 .
C5A C6A 1.387(4) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.369(4) .
C1B C2B1 1.444(7) .
C1B C2B2 1.458(7) .
C2B1 C3B1 1.373(9) .
C2B1 H2B1 0.9500 .
C3B1 C4B 1.571(9) .
C3B1 H3B1 0.9500 .
C2B2 C3B2 1.389(9) .
C2B2 H2B2 0.9500 .
C3B2 C4B 1.291(7) .
C3B2 H3B2 0.9500 .
C4B C5B 1.339(5) .
C4B H4B 0.9500 .
C5B C6B 1.387(4) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.399(4) .
C1C C2C 1.406(4) .
C2C C3C 1.389(4) .
C2C H2C 0.9500 .
C3C C4C 1.379(4) .
C3C H3C 0.9500 .
C4C C5C 1.387(4) .
C4C H4C 0.9500 .
C5C C6C 1.386(4) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.583(2) .
Si2 C1E 1.890(3) .
Si2 C1F 1.892(3) .
Si2 C1D 1.900(3) .
C1D C6D 1.396(4) .
C1D C2D 1.397(4) .
C2D C3D 1.393(4) .
C2D H2D 0.9500 .
C3D C4D 1.389(5) .
C3D H3D 0.9500 .
C4D C5D 1.373(5) .
C4D H4D 0.9500 .
C5D C6D 1.395(4) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C2E 1.398(4) .
C1E C6E 1.404(4) .
C2E C3E 1.387(4) .
C2E H2E 0.9500 .
C3E C4E 1.384(5) .
C3E H3E 0.9500 .
C4E C5E 1.385(5) .
C4E H4E 0.9500 .
C5E C6E 1.394(4) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.401(4) .
C1F C6F 1.402(4) .
C2F C3F 1.384(4) .
C2F H2F 0.9500 .
C3F C4F 1.387(4) .
C3F H3F 0.9500 .
C4F C5F 1.374(4) .
C4F H4F 0.9500 .
C5F C6F 1.392(4) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.421(3) .
O1G Sr1 2.620(2) 2_666
C1G C2G 1.500(4) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G2 1.44(2) .
C2G O2G1 1.46(2) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G1 C3G1 1.44(2) .
C3G1 H3G1 0.9800 .
C3G1 H3G2 0.9800 .
C3G1 H3G3 0.9800 .
O2G2 C3G2 1.43(3) .
C3G2 H3G4 0.9800 .
C3G2 H3G5 0.9800 .
C3G2 H3G6 0.9800 .
O1H C1H 1.422(3) .
C1H C2H 1.505(4) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.437(3) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.434(3) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O1I C1I 1.426(3) .
O1I Ti1 1.996(2) 2_666
O1I Sr1 2.588(2) 2_666
C1I C2I 1.508(4) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.433(3) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.418(3) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J C1J 1.427(3) .
O1J Ti1 2.003(2) 2_666
C1J C2J 1.513(4) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C2J O2J 1.426(3) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.440(3) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
O1K C1K 1.408(3) .
C1K C2K 1.497(4) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C2K O2K 1.405(4) .
C2K H2K1 0.9900 .
C2K H2K2 0.9900 .
O2K C3K 1.418(4) .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
C1L C2L 1.364(6) .
C1L C6L 1.371(6) .
C1L C7L 1.487(6) .
C2L C3L 1.378(7) .
C2L H2L 0.9500 .
C3L C4L 1.379(8) .
C3L H3L 0.9500 .
C4L C5L 1.319(7) .
C4L H4L 0.9500 .
C5L C6L 1.409(7) .
C5L H5L 0.9500 .
C6L H6L 0.9500 .
C7L H7L1 0.9800 .
C7L H7L2 0.9800 .
C7L H7L3 0.9800 .
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
C2H H2H1 O1 0.99 2.58 3.458(4) 147.7 .
C2J H2J1 O2K 0.99 2.54 3.267(4) 130.4 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
Sr2 O1 Si1 C1C -157.9(4) .
Sr2 O1 Si1 C1A 81.2(4) .
Sr2 O1 Si1 C1B -37.8(4) .
O1 Si1 C1A C2A2 -82.7(10) .
C1C Si1 C1A C2A2 153.4(10) .
C1B Si1 C1A C2A2 39.3(10) .
O1 Si1 C1A C6A 108.2(3) .
C1C Si1 C1A C6A -15.6(3) .
C1B Si1 C1A C6A -129.8(3) .
O1 Si1 C1A C2A1 -50.3(7) .
C1C Si1 C1A C2A1 -174.2(7) .
C1B Si1 C1A C2A1 71.7(7) .
C6A C1A C2A1 C3A1 13.0(10) .
Si1 C1A C2A1 C3A1 173.9(6) .
C1A C2A1 C3A1 C4A 0.5(10) .
C6A C1A C2A2 C3A2 -15.5(13) .
Si1 C1A C2A2 C3A2 174.3(6) .
C1A C2A2 C3A2 C4A -3.8(14) .
C2A2 C3A2 C4A C5A 21.1(14) .
C2A1 C3A1 C4A C5A -14.7(11) .
C3A2 C4A C5A C6A -18.7(11) .
C3A1 C4A C5A C6A 15.0(9) .
C2A2 C1A C6A C5A 17.6(11) .
C2A1 C1A C6A C5A -13.3(8) .
Si1 C1A C6A C5A -172.7(3) .
C4A C5A C6A C1A 0.1(6) .
O1 Si1 C1B C6B -119.6(3) .
C1C Si1 C1B C6B 3.8(3) .
C1A Si1 C1B C6B 118.4(3) .
O1 Si1 C1B C2B1 40.8(4) .
C1C Si1 C1B C2B1 164.3(4) .
C1A Si1 C1B C2B1 -81.2(4) .
O1 Si1 C1B C2B2 83.9(5) .
C1C Si1 C1B C2B2 -152.6(5) .
C1A Si1 C1B C2B2 -38.1(5) .
C6B C1B C2B1 C3B1 -21.9(8) .
Si1 C1B C2B1 C3B1 176.1(5) .
C1B C2B1 C3B1 C4B 2.1(9) .
C6B C1B C2B2 C3B2 16.5(9) .
Si1 C1B C2B2 C3B2 176.2(5) .
C1B C2B2 C3B2 C4B 5.3(11) .
C2B2 C3B2 C4B C5B -26.1(9) .
C2B1 C3B1 C4B C5B 18.6(8) .
C3B2 C4B C5B C6B 24.7(7) .
C3B1 C4B C5B C6B -19.4(6) .
C2B1 C1B C6B C5B 22.5(6) .
C2B2 C1B C6B C5B -18.2(6) .
Si1 C1B C6B C5B -177.4(3) .
C4B C5B C6B C1B -0.7(6) .
O1 Si1 C1C C6C -173.3(2) .
C1A Si1 C1C C6C -50.1(3) .
C1B Si1 C1C C6C 63.8(3) .
O1 Si1 C1C C2C 8.2(3) .
C1A Si1 C1C C2C 131.4(2) .
C1B Si1 C1C C2C -114.8(2) .
C6C C1C C2C C3C 0.0(4) .
Si1 C1C C2C C3C 178.6(2) .
C1C C2C C3C C4C 0.3(4) .
C2C C3C C4C C5C -0.2(4) .
C3C C4C C5C C6C 0.0(5) .
C4C C5C C6C C1C 0.3(5) .
C2C C1C C6C C5C -0.2(4) .
Si1 C1C C6C C5C -178.9(2) .
Sr1 O2 Si2 C1E 169.33(17) .
Sr1 O2 Si2 C1F -72.4(2) .
Sr1 O2 Si2 C1D 46.8(2) .
C6D C1D C2D C3D 0.3(4) .
Si2 C1D C2D C3D 174.4(2) .
C1D C2D C3D C4D -0.4(5) .
C2D C3D C4D C5D -0.1(5) .
C3D C4D C5D C6D 0.7(5) .
C4D C5D C6D C1D -0.8(4) .
C2D C1D C6D C5D 0.3(4) .
Si2 C1D C6D C5D -173.6(2) .
O2 Si2 C1E C2E -168.5(2) .
C1F Si2 C1E C2E 67.9(2) .
C1D Si2 C1E C2E -42.9(3) .
O2 Si2 C1E C6E 20.6(2) .
C1F Si2 C1E C6E -102.9(2) .
C1D Si2 C1E C6E 146.2(2) .
C6E C1E C2E C3E 1.1(4) .
Si2 C1E C2E C3E -169.9(2) .
C1E C2E C3E C4E 0.1(4) .
C2E C3E C4E C5E -1.0(5) .
C3E C4E C5E C6E 0.6(5) .
C4E C5E C6E C1E 0.8(5) .
C2E C1E C6E C5E -1.6(4) .
Si2 C1E C6E C5E 169.9(2) .
O2 Si2 C1F C2F 167.5(2) .
C1E Si2 C1F C2F -70.0(2) .
C1D Si2 C1F C2F 43.3(2) .
O2 Si2 C1F C6F -13.8(3) .
C1E Si2 C1F C6F 108.7(2) .
C1D Si2 C1F C6F -138.0(2) .
C6F C1F C2F C3F -0.6(4) .
Si2 C1F C2F C3F 178.2(2) .
C1F C2F C3F C4F 0.2(4) .
C2F C3F C4F C5F 0.2(4) .
C3F C4F C5F C6F -0.2(5) .
C4F C5F C6F C1F -0.2(5) .
C2F C1F C6F C5F 0.6(4) .
Si2 C1F C6F C5F -178.2(2) .
Ti1 O1G C1G C2G 173.41(17) .
Sr1 O1G C1G C2G -47.6(3) 2_666
Sr2 O1G C1G C2G 67.3(2) .
O1G C1G C2G O2G2 -70.7(8) .
O1G C1G C2G O2G1 -52.7(7) .
C1G C2G O2G1 C3G1 171.2(7) .
C1G C2G O2G1 Sr2 9.4(9) .
C1G C2G O2G2 C3G2 -175.4(8) .
C1G C2G O2G2 Sr2 33.3(11) .
Ti1 O1H C1H C2H 171.86(17) .
Sr2 O1H C1H C2H -44.0(3) .
Sr1 O1H C1H C2H 69.2(2) .
O1H C1H C2H O2H -57.4(3) .
C1H C2H O2H C3H 173.2(2) .
C1H C2H O2H Sr1 12.7(3) .
Ti1 O1I C1I C2I -79.4(3) 2_666
Sr1 O1I C1I C2I 159.46(18) 2_666
Sr2 O1I C1I C2I 40.8(3) .
O1I C1I C2I O2I -52.2(3) .
C1I C2I O2I C3I -161.4(2) .
C1I C2I O2I Sr2 40.0(3) .
Ti1 O1J C1J C2J -70.2(3) 2_666
Sr2 O1J C1J C2J 162.98(17) .
Sr1 O1J C1J C2J 45.4(3) .
O1J C1J C2J O2J -55.5(3) .
C1J C2J O2J C3J -176.1(2) .
C1J C2J O2J Sr1 38.1(3) .
O1I Ti1 O1K C1K 51.1(9) 2_666
O1G Ti1 O1K C1K -127.8(9) .
O1H Ti1 O1K C1K -39.0(9) .
O1J Ti1 O1K C1K 141.4(9) 2_666
Ti1 O1K C1K C2K 149.4(8) .
O1K C1K C2K O2K 71.8(3) .
C1K C2K O2K C3K -169.2(3) .
C6L C1L C2L C3L -2.2(6) .
C7L C1L C2L C3L 178.0(5) .
C1L C2L C3L C4L -0.2(6) .
C2L C3L C4L C5L 3.1(7) .
C3L C4L C5L C6L -3.3(7) .
C2L C1L C6L C5L 2.0(6) .
C7L C1L C6L C5L -178.2(5) .
C4L C5L C6L C1L 0.7(7) .
