#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:28:58 +0100 (jue 07 de nov de 2019) $
#$Revision: 224267 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/87/7048771.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_7048771
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         'C96 H116 Hf2 O21 Si4 Sr3, 4(C4 H8 O)'
_chemical_formula_sum            'C112 H148 Hf2 O25 Si4 Sr3'
_chemical_formula_weight         2626.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.601(3)
_cell_length_b                   16.596(3)
_cell_length_c                   29.699(6)
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      25.4916
_cell_measurement_theta_min      2.7085
_cell_volume                     12527(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.987
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37786
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.563
_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    1.393
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.160
_refine_diff_density_min         -5.080
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13505
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1086
_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)+(0.0414P)²+827.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9206
_reflns_number_total             13505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           6x4THF
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_database_code               7048771
_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   0.435
_shelx_estimated_absorpt_t_max   0.660
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Hf1 Hf 0.42179(2) 0.86413(3) 0.25493(3) 0.0445(2) Uani 1 1 d . . . . .
Sr1 Sr 0.5000 0.69485(10) 0.2500 0.0376(5) Uani 1 2 d S T P . .
Sr2 Sr 0.47891(4) 0.86835(8) 0.15547(6) 0.0468(4) Uani 1 1 d . . . . .
O3 O 0.5000 0.8575(8) 0.2500 0.043(4) Uani 1 2 d S T P C .
O1 O 0.3440(3) 0.8471(6) 0.2596(4) 0.044(3) Uani 1 1 d . . . . .
Si1 Si 0.28292(13) 0.8489(2) 0.26634(17) 0.0433(11) Uani 1 1 d . . . . .
C1A C 0.2661(5) 0.7573(9) 0.2989(7) 0.052(3) Uani 1 1 d . . . . .
C2A C 0.2779(5) 0.7569(9) 0.3461(7) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.2912 0.8049 0.3607 0.062 Uiso 1 1 calc R U . . .
C3A C 0.2709(6) 0.6887(10) 0.3730(8) 0.063(5) Uani 1 1 d . . . . .
H3A H 0.2781 0.6909 0.4051 0.075 Uiso 1 1 calc R U . . .
C4A C 0.2531(6) 0.6177(9) 0.3508(9) 0.068(7) Uani 1 1 d . . . . .
H4A H 0.2489 0.5703 0.3680 0.081 Uiso 1 1 calc R U . . .
C5A C 0.2415(6) 0.6160(10) 0.3032(9) 0.065(6) Uani 1 1 d . . . . .
H5A H 0.2298 0.5677 0.2881 0.078 Uiso 1 1 calc R U . . .
C6A C 0.2474(5) 0.6858(9) 0.2788(8) 0.058(5) Uani 1 1 d . . . . .
H6A H 0.2383 0.6847 0.2469 0.070 Uiso 1 1 calc R U . . .
C1B C 0.2675(5) 0.9404(8) 0.3001(6) 0.042(4) Uani 1 1 d . . . . .
C2B C 0.3021(5) 1.0032(9) 0.3088(5) 0.041(4) Uani 1 1 d . . . . .
H2B H 0.3354 1.0003 0.2978 0.049 Uiso 1 1 calc R U . . .
C3B C 0.2899(6) 1.0708(9) 0.3331(6) 0.048(4) Uani 1 1 d . . . . .
H3B H 0.3144 1.1138 0.3384 0.058 Uiso 1 1 calc R U . . .
C4B C 0.2420(6) 1.0746(9) 0.3494(6) 0.050(4) Uani 1 1 d . . . . .
H4B H 0.2337 1.1202 0.3665 0.060 Uiso 1 1 calc R U . . .
C5B C 0.2053(6) 1.0124(10) 0.3412(8) 0.067(6) Uani 1 1 d . . . . .
H5B H 0.1722 1.0151 0.3526 0.081 Uiso 1 1 calc R U . . .
C6B C 0.2185(6) 0.9463(10) 0.3160(8) 0.071(6) Uani 1 1 d . . . . .
H6B H 0.1936 0.9042 0.3094 0.085 Uiso 1 1 calc R U . . .
C1C C 0.2434(5) 0.8529(9) 0.2099(6) 0.047(4) Uani 1 1 d . . . . .
C2C C 0.2068(6) 0.9146(9) 0.1968(7) 0.051(4) Uani 1 1 d . . . . .
H2C H 0.1997 0.9537 0.2186 0.061 Uiso 1 1 calc R U . . .
C3C C 0.1810(6) 0.9200(9) 0.1535(7) 0.055(5) Uani 1 1 d . . . . .
H3C H 0.1568 0.9627 0.1461 0.066 Uiso 1 1 calc R U . . .
C4C C 0.1898(5) 0.8644(10) 0.1206(7) 0.054(4) Uani 1 1 d . . . . .
H4C H 0.1730 0.8697 0.0905 0.064 Uiso 1 1 calc R U . . .
C5C C 0.2238(5) 0.8004(10) 0.1326(7) 0.057(5) Uani 1 1 d . . . . .
H5C H 0.2287 0.7599 0.1109 0.069 Uiso 1 1 calc R U . . .
C6C C 0.2508(5) 0.7955(9) 0.1765(7) 0.054(5) Uani 1 1 d . . . . .
H6C H 0.2747 0.7524 0.1838 0.065 Uiso 1 1 calc R U . . .
O2 O 0.4847(4) 0.8026(7) 0.0853(4) 0.056(3) Uani 1 1 d . . . . .
Si2 Si 0.51416(15) 0.7746(3) 0.04454(19) 0.0514(13) Uani 1 1 d . . . . .
C1D1 C 0.4724(9) 0.7720(18) -0.0182(9) 0.061(6) Uani 0.5 1 d G . P A 1
C2D1 C 0.4291(10) 0.8227(15) -0.0266(9) 0.061(6) Uani 0.5 1 d G . P A 1
H2D1 H 0.4206 0.8587 -0.0038 0.073 Uiso 0.5 1 calc R U P A 1
C3D1 C 0.3983(8) 0.8207(15) -0.0685(10) 0.061(6) Uani 0.5 1 d G . P A 1
H3D1 H 0.3687 0.8553 -0.0742 0.073 Uiso 0.5 1 calc R U P A 1
C4D1 C 0.4108(8) 0.7679(16) -0.1019(9) 0.061(6) Uani 0.5 1 d G . P A 1
H4D1 H 0.3898 0.7665 -0.1305 0.073 Uiso 0.5 1 calc R U P A 1
C5D1 C 0.4541(9) 0.7172(15) -0.0935(10) 0.061(6) Uani 0.5 1 d G . P A 1
H5D1 H 0.4626 0.6811 -0.1164 0.073 Uiso 0.5 1 calc R U P A 1
C6D1 C 0.4849(8) 0.7192(16) -0.0517(11) 0.061(6) Uani 0.5 1 d G . P A 1
H6D1 H 0.5145 0.6846 -0.0460 0.073 Uiso 0.5 1 calc R U P A 1
C1D2 C 0.4689(8) 0.7829(15) -0.0080(8) 0.045(4) Uani 0.5 1 d G . P A 2
C2D2 C 0.4337(9) 0.8468(13) -0.0140(8) 0.045(4) Uani 0.5 1 d G . P A 2
H2D2 H 0.4331 0.8862 0.0091 0.054 Uiso 0.5 1 calc R U P A 2
C3D2 C 0.3994(7) 0.8531(12) -0.0539(9) 0.045(4) Uani 0.5 1 d G . P A 2
H3D2 H 0.3753 0.8968 -0.0580 0.054 Uiso 0.5 1 calc R U P A 2
C4D2 C 0.4003(7) 0.7954(13) -0.0877(7) 0.045(4) Uani 0.5 1 d G . P A 2
H4D2 H 0.3769 0.7997 -0.1149 0.054 Uiso 0.5 1 calc R U P A 2
C5D2 C 0.4356(8) 0.7315(12) -0.0817(8) 0.045(4) Uani 0.5 1 d G . P A 2
H5D2 H 0.4362 0.6921 -0.1048 0.054 Uiso 0.5 1 calc R U P A 2
C6D2 C 0.4699(7) 0.7252(13) -0.0419(9) 0.045(4) Uani 0.5 1 d G . P A 2
H6D2 H 0.4939 0.6815 -0.0378 0.054 Uiso 0.5 1 calc R U P A 2
C1E C 0.5747(5) 0.8372(9) 0.0381(6) 0.047(4) Uani 1 1 d . . . . .
C2E C 0.5996(5) 0.8825(9) 0.0739(6) 0.049(4) Uani 1 1 d . . . . .
H2E H 0.5856 0.8826 0.1022 0.059 Uiso 1 1 calc R U . . .
C3E C 0.6445(6) 0.9278(10) 0.0693(7) 0.056(5) Uani 1 1 d . . . . .
H3E H 0.6605 0.9587 0.0942 0.068 Uiso 1 1 calc R U . . .
C4E C 0.6657(6) 0.9280(10) 0.0290(6) 0.054(4) Uani 1 1 d . . . . .
H4E H 0.6966 0.9582 0.0260 0.065 Uiso 1 1 calc R U . . .
C5E C 0.6419(7) 0.8840(12) -0.0068(7) 0.069(6) Uani 1 1 d . . . . .
H5E H 0.6558 0.8848 -0.0350 0.083 Uiso 1 1 calc R U . . .
C6E C 0.5970(6) 0.8378(12) -0.0020(6) 0.060(5) Uani 1 1 d . . . . .
H6E H 0.5816 0.8064 -0.0268 0.072 Uiso 1 1 calc R U . . .
C1F C 0.5373(5) 0.6661(9) 0.0509(6) 0.046(4) Uani 1 1 d . . . . .
C2F C 0.5899(6) 0.6475(10) 0.0638(6) 0.055(5) Uani 1 1 d . . . . .
H2F H 0.6151 0.6898 0.0683 0.066 Uiso 1 1 calc R U . . .
C3F C 0.6065(6) 0.5667(9) 0.0702(7) 0.055(5) Uani 1 1 d . . . . .
H3F H 0.6429 0.5547 0.0771 0.067 Uiso 1 1 calc R U . . .
C4F C 0.5697(6) 0.5050(10) 0.0666(6) 0.052(4) Uani 1 1 d . . . . .
H4F H 0.5805 0.4506 0.0716 0.063 Uiso 1 1 calc R U . . .
C5F C 0.5162(7) 0.5239(10) 0.0555(6) 0.052(4) Uani 1 1 d . . . . .
H5F H 0.4903 0.4826 0.0536 0.063 Uiso 1 1 calc R U . . .
C6F C 0.5015(6) 0.6021(10) 0.0473(6) 0.049(4) Uani 1 1 d . . . . .
H6F H 0.4653 0.6136 0.0389 0.059 Uiso 1 1 calc R U . . .
O1G O 0.5626(3) 0.9448(6) 0.1915(4) 0.051(3) Uani 1 1 d . . . . .
C1G C 0.5497(6) 1.0255(9) 0.1918(9) 0.079(7) Uani 1 1 d . . . . .
H1G1 H 0.5792 1.0564 0.2080 0.094 Uiso 1 1 calc R U . . .
H1G2 H 0.5184 1.0333 0.2078 0.094 Uiso 1 1 calc R U . . .
C2G C 0.5385(6) 1.0553(11) 0.1438(9) 0.082(6) Uani 1 1 d . . . . .
H2G1 H 0.5307 1.1138 0.1435 0.098 Uiso 1 1 calc R U . . .
H2G2 H 0.5692 1.0460 0.1271 0.098 Uiso 1 1 calc R U . . .
O2G O 0.4935(4) 1.0106(7) 0.1234(6) 0.082(5) Uani 1 1 d D . . . .
C3G1 C 0.4743(16) 1.022(3) 0.0742(19) 0.082(6) Uani 0.5 1 d . . P B 1
H3G1 H 0.4586 1.0752 0.0694 0.123 Uiso 0.5 1 calc R U P B 1
H3G2 H 0.4479 0.9804 0.0647 0.123 Uiso 0.5 1 calc R U P B 1
H3G3 H 0.5039 1.0162 0.0564 0.123 Uiso 0.5 1 calc R U P B 1
C3G2 C 0.4858(16) 1.037(3) 0.0769(10) 0.082(6) Uani 0.5 1 d D . P B 2
H3G4 H 0.4827 1.0958 0.0758 0.123 Uiso 0.5 1 calc R U P B 2
H3G5 H 0.4536 1.0127 0.0615 0.123 Uiso 0.5 1 calc R U P B 2
H3G6 H 0.5160 1.0202 0.0616 0.123 Uiso 0.5 1 calc R U P B 2
O1H O 0.5545(3) 0.7734(5) 0.1958(4) 0.045(3) Uani 1 1 d . . . . .
C1H C 0.5807(4) 0.7298(8) 0.1680(5) 0.031(2) Uani 1 1 d . . . . .
H1H1 H 0.6068 0.7643 0.1552 0.037 Uiso 1 1 calc R U . . .
H1H2 H 0.5557 0.7092 0.1425 0.037 Uiso 1 1 calc R U . . .
C2H C 0.6094(4) 0.6571(8) 0.1942(5) 0.031(2) Uani 1 1 d . . . . .
H2H1 H 0.6269 0.6233 0.1730 0.037 Uiso 1 1 calc R U . . .
H2H2 H 0.6367 0.6775 0.2180 0.037 Uiso 1 1 calc R U . . .
O2H O 0.5711(3) 0.6097(5) 0.2147(4) 0.041(3) Uani 1 1 d . . . . .
C3H C 0.5917(6) 0.5341(8) 0.2317(7) 0.055(5) Uani 1 1 d . . . . .
H3H1 H 0.6005 0.5008 0.2064 0.083 Uiso 1 1 calc R U . . .
H3H2 H 0.5653 0.5064 0.2473 0.083 Uiso 1 1 calc R U . . .
H3H3 H 0.6235 0.5432 0.2529 0.083 Uiso 1 1 calc R U . . .
O1I O 0.4148(4) 0.9484(6) 0.2050(4) 0.052(3) Uani 1 1 d . . . . .
C1I C 0.3836(6) 1.0004(9) 0.1779(7) 0.056(5) Uani 1 1 d . . . . .
H1I1 H 0.4061 1.0391 0.1637 0.067 Uiso 1 1 calc R U . . .
H1I2 H 0.3613 1.0314 0.1968 0.067 Uiso 1 1 calc R U . . .
C2I C 0.3498(6) 0.9570(11) 0.1422(8) 0.073(6) Uani 1 1 d . . . . .
H2I1 H 0.3258 0.9198 0.1558 0.087 Uiso 1 1 calc R U . . .
H2I2 H 0.3283 0.9955 0.1224 0.087 Uiso 1 1 calc R U . . .
O2I O 0.3846(4) 0.9121(7) 0.1161(5) 0.061(3) Uani 1 1 d . . . . .
C3I C 0.3564(6) 0.8742(12) 0.0777(7) 0.071(6) Uani 1 1 d . . . . .
H3I1 H 0.3268 0.8439 0.0871 0.106 Uiso 1 1 calc R U . . .
H3I2 H 0.3799 0.8374 0.0639 0.106 Uiso 1 1 calc R U . . .
H3I3 H 0.3432 0.9153 0.0555 0.106 Uiso 1 1 calc R U . . .
O1J1 O 0.5780(5) 0.7691(8) 0.3092(5) 0.011(2) Uiso 0.5 1 d D . P C 1
C1J1 C 0.6191(8) 0.7170(16) 0.3228(13) 0.042(3) Uani 0.5 1 d D . P C 1
H1J1 H 0.6483 0.7436 0.3421 0.050 Uiso 0.5 1 calc R U P C 1
H1J2 H 0.6326 0.6896 0.2969 0.050 Uiso 0.5 1 calc R U P C 1
O1J2 O 0.5732(5) 0.7753(8) 0.2892(5) 0.011(2) Uiso 0.5 1 d D . P C 2
C1J2 C 0.6064(8) 0.7296(17) 0.3217(11) 0.042(3) Uani 0.5 1 d D . P C 2
H1J3 H 0.6236 0.7689 0.3438 0.050 Uiso 0.5 1 calc R U P C 2
H1J4 H 0.6345 0.7069 0.3054 0.050 Uiso 0.5 1 calc R U P C 2
C2J C 0.5877(5) 0.6628(7) 0.3487(5) 0.042(3) Uani 1 1 d D . . . .
H2J1 H 0.6115 0.6286 0.3694 0.050 Uiso 0.5 1 calc R U P C 1
H2J2 H 0.5657 0.6951 0.3672 0.050 Uiso 0.5 1 calc R U P C 1
H2J3 H 0.6179 0.6314 0.3635 0.050 Uiso 0.5 1 calc R U P C 2
H2J4 H 0.5675 0.6841 0.3725 0.050 Uiso 0.5 1 calc R U P C 2
O2J O 0.5546(4) 0.6128(5) 0.3174(4) 0.046(3) Uani 1 1 d . . . . .
C3J C 0.5340(6) 0.5454(9) 0.3391(6) 0.053(4) Uani 1 1 d . . . . .
H3J1 H 0.5607 0.5249 0.3628 0.079 Uiso 1 1 calc R U . . .
H3J2 H 0.5244 0.5030 0.3167 0.079 Uiso 1 1 calc R U . . .
H3J3 H 0.5028 0.5620 0.3528 0.079 Uiso 1 1 calc R U . . .
O1K O 0.2950(4) 0.6908(8) 0.0536(5) 0.066(3) Uani 1 1 d . . . . .
C1K C 0.3428(8) 0.6717(15) 0.0359(10) 0.090(5) Uani 1 1 d . . . . .
H1K1 H 0.3642 0.7211 0.0347 0.108 Uiso 0.5 1 calc R U P D 1
H1K2 H 0.3632 0.6328 0.0564 0.108 Uiso 0.5 1 calc R U P D 1
H1K3 H 0.3727 0.6811 0.0598 0.108 Uiso 0.5 1 calc R U P E 2
H1K4 H 0.3470 0.7083 0.0103 0.108 Uiso 0.5 1 calc R U P E 2
C2K1 C 0.3342(12) 0.642(4) -0.0027(16) 0.080(13) Uani 0.5 1 d . . P F 1
H2K1 H 0.3553 0.5924 -0.0044 0.096 Uiso 0.5 1 calc R U P F 1
H2K2 H 0.3446 0.6808 -0.0253 0.096 Uiso 0.5 1 calc R U P F 1
C3K1 C 0.2731(12) 0.621(3) -0.0137(13) 0.062(10) Uani 0.5 1 d . . P F 1
H3K1 H 0.2563 0.6538 -0.0395 0.074 Uiso 0.5 1 calc R U P F 1
H3K2 H 0.2674 0.5634 -0.0204 0.074 Uiso 0.5 1 calc R U P F 1
C2K2 C 0.3448(12) 0.587(2) 0.0200(14) 0.049(8) Uani 0.5 1 d . . P F 2
H3K3 H 0.3642 0.5523 0.0434 0.059 Uiso 0.5 1 calc R U P F 2
H3K4 H 0.3613 0.5835 -0.0084 0.059 Uiso 0.5 1 calc R U P F 2
C3K2 C 0.2857(11) 0.564(2) 0.0121(14) 0.058(10) Uani 0.5 1 d . . P F 2
H2K3 H 0.2784 0.5170 0.0307 0.069 Uiso 0.5 1 calc R U P F 2
H2K4 H 0.2749 0.5515 -0.0203 0.069 Uiso 0.5 1 calc R U P F 2
C4K C 0.2547(7) 0.6434(15) 0.0273(9) 0.090(5) Uani 1 1 d . . . . .
H4K1 H 0.2469 0.5945 0.0444 0.108 Uiso 0.5 1 calc R U P F 1
H4K2 H 0.2220 0.6752 0.0211 0.108 Uiso 0.5 1 calc R U P F 1
H4K3 H 0.2387 0.6738 0.0004 0.108 Uiso 0.5 1 calc R U P F 2
H4K4 H 0.2267 0.6279 0.0459 0.108 Uiso 0.5 1 calc R U P F 2
O1L O 0.3729(15) 0.397(2) 0.0895(10) 0.110(8) Uani 0.5 1 d D . P G 1
C1L C 0.3685(19) 0.383(3) 0.0427(10) 0.110(8) Uani 0.5 1 d D . P G 1
H1L1 H 0.3999 0.3508 0.0378 0.132 Uiso 0.5 1 calc R U P G 1
H1L2 H 0.3737 0.4365 0.0291 0.132 Uiso 0.5 1 calc R U P G 1
C2L C 0.3225(18) 0.344(3) 0.0117(12) 0.110(8) Uani 0.5 1 d D . P G 1
H2L1 H 0.3009 0.3834 -0.0075 0.132 Uiso 0.5 1 calc R U P G 1
H2L2 H 0.3333 0.2987 -0.0067 0.132 Uiso 0.5 1 calc R U P G 1
C3L C 0.2978(19) 0.318(3) 0.0537(13) 0.110(8) Uani 0.5 1 d D . P G 1
H3L1 H 0.2838 0.2621 0.0501 0.132 Uiso 0.5 1 calc R U P G 1
H3L2 H 0.2690 0.3544 0.0598 0.132 Uiso 0.5 1 calc R U P G 1
C4L C 0.3440(18) 0.322(3) 0.0918(15) 0.110(8) Uani 0.5 1 d D . P G 1
H4L1 H 0.3305 0.3182 0.1216 0.132 Uiso 0.5 1 calc R U P G 1
H4L2 H 0.3680 0.2759 0.0891 0.132 Uiso 0.5 1 calc R U P G 1
O1M O 0.5945(15) 0.288(2) 0.2385(12) 0.117(8) Uiso 0.5 1 d D . P H 2
C1M C 0.581(2) 0.345(3) 0.2710(15) 0.117(8) Uiso 0.5 1 d D . P H 2
H1M1 H 0.5484 0.3720 0.2576 0.141 Uiso 0.5 1 calc R U P H 2
H1M2 H 0.6091 0.3870 0.2734 0.141 Uiso 0.5 1 calc R U P H 2
C2M C 0.573(2) 0.322(3) 0.3194(16) 0.117(8) Uiso 0.5 1 d D . P H 2
H2M1 H 0.5424 0.3483 0.3305 0.141 Uiso 0.5 1 calc R U P H 2
H2M2 H 0.6050 0.3278 0.3415 0.141 Uiso 0.5 1 calc R U P H 2
C3M C 0.562(2) 0.234(3) 0.3032(19) 0.117(8) Uiso 0.5 1 d D . P H 2
H3M1 H 0.5682 0.1959 0.3289 0.141 Uiso 0.5 1 calc R U P H 2
H3M2 H 0.5260 0.2281 0.2882 0.141 Uiso 0.5 1 calc R U P H 2
C4M C 0.602(2) 0.221(3) 0.2697(17) 0.117(8) Uiso 0.5 1 d D . P H 2
H4M1 H 0.6387 0.2215 0.2856 0.141 Uiso 0.5 1 calc R U P H 2
H4M2 H 0.5961 0.1694 0.2536 0.141 Uiso 0.5 1 calc R U P H 2
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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
O1 Hf1 O1G 97.9(4) . 2_655
O1 Hf1 O1H 93.2(4) . 2_655
O1 Hf1 O1J1 93.2(4) . 2_655
O3 Hf1 O1 168.9(5) . .
O3 Hf1 O1G 89.4(3) . 2_655
O3 Hf1 O1H 79.0(3) . 2_655
O3 Hf1 O1I 89.2(4) . .
O3 Hf1 O1J1 79.5(4) . 2_655
O1G Hf1 O1H 85.2(4) 2_655 2_655
O1G Hf1 O1J1 168.8(4) 2_655 2_655
O1H Hf1 O1J1 92.9(4) 2_655 2_655
O1I Hf1 O1 98.2(4) . .
O1I Hf1 O1G 96.2(5) . 2_655
O1I Hf1 O1H 168.2(3) . 2_655
O1I Hf1 O1J1 83.4(5) . 2_655
O1J2 Hf1 O1 94.8(5) 2_655 .
O1J2 Hf1 O3 76.7(5) 2_655 .
O1J2 Hf1 O1G 163.7(5) 2_655 2_655
O1J2 Hf1 O1H 83.8(5) 2_655 2_655
O1J2 Hf1 O1I 92.1(5) 2_655 .
O3 Sr1 O1J1 63.8(3) . 2_655
O3 Sr1 O1J1 63.8(3) . .
O1H Sr1 O3 59.9(2) . .
O1H Sr1 O1H 119.9(4) . 2_655
O1H Sr1 O2H 64.7(3) . .
O1H Sr1 O2H 165.3(3) . 2_655
O1H Sr1 O1J1 77.6(3) . 2_655
O1H Sr1 O1J1 76.8(4) . .
O1H Sr1 O2J 93.7(3) . 2_655
O1H Sr1 O2J 116.5(3) . .
O2H Sr1 O3 122.61(19) . .
O2H Sr1 O2H 114.8(4) 2_655 .
O2H Sr1 O1J1 90.6(4) . .
O2H Sr1 O1J1 117.8(4) . 2_655
O2H Sr1 O2J 75.6(3) . 2_655
O2H Sr1 O2J 72.5(3) . .
O1J2 Sr1 O3 57.4(3) . .
O1J2 Sr1 O1H 82.6(4) . 2_655
O1J2 Sr1 O1H 65.7(4) . .
O1J2 Sr1 O2H 128.7(4) . 2_655
O1J2 Sr1 O2H 87.5(4) . .
O1J2 Sr1 O1J2 114.7(6) 2_655 .
O1J2 Sr1 O2J 157.8(4) . 2_655
O1J2 Sr1 O2J 67.9(4) . .
O2J Sr1 O3 120.6(2) . .
O2J Sr1 O1J1 165.8(3) . 2_655
O2J Sr1 O1J1 58.8(4) . .
O2J Sr1 O2J 118.7(4) 2_655 .
O1J1 Sr1 O1J1 127.5(6) 2_655 .
O2 Sr2 O3 145.7(4) . .
O2 Sr2 O1G 116.7(4) . .
O2 Sr2 O2G 94.0(5) . .
O2 Sr2 O1H 90.3(4) . .
O2 Sr2 O1I 144.6(3) . .
O2 Sr2 O2I 83.6(4) . .
O2 Sr2 O1J1 99.5(4) . 2_655
O2 Sr2 O1J2 110.8(4) . 2_655
O1G Sr2 O3 64.5(3) . .
O1G Sr2 O1H 65.5(3) . .
O1G Sr2 O1I 93.5(3) . .
O1G Sr2 O2I 135.0(3) . .
O1G Sr2 O1J2 117.8(4) . 2_655
O2G Sr2 O3 114.1(5) . .
O2G Sr2 O1G 63.9(4) . .
O2G Sr2 O1H 125.1(3) . .
O2G Sr2 O1I 82.8(4) . .
O2G Sr2 O2I 75.7(4) . .
O2G Sr2 O1J2 147.5(4) . 2_655
O1H Sr2 O3 57.9(3) . .
O1H Sr2 O1I 120.3(4) . .
O1H Sr2 O1J2 77.0(4) . 2_655
O1I Sr2 O3 62.6(3) . .
O1I Sr2 O1J2 64.8(4) . 2_655
O2I Sr2 O3 121.0(3) . .
O2I Sr2 O1H 158.8(3) . .
O2I Sr2 O1I 61.4(4) . .
O2I Sr2 O1J2 86.3(4) . 2_655
O1J1 Sr2 O3 65.9(4) 2_655 .
O1J1 Sr2 O1G 129.6(4) 2_655 .
O1J1 Sr2 O2G 150.3(4) 2_655 .
O1J1 Sr2 O1H 81.4(4) 2_655 .
O1J1 Sr2 O1I 70.9(4) 2_655 .
O1J1 Sr2 O2I 79.7(4) 2_655 .
O1J2 Sr2 O3 53.6(3) 2_655 .
Hf1 O3 Hf1 173.8(7) 2_655 .
Hf1 O3 Sr1 93.1(4) 2_655 .
Hf1 O3 Sr1 93.1(4) . .
Hf1 O3 Sr2 89.86(6) . 2_655
Hf1 O3 Sr2 89.86(6) 2_655 .
Hf1 O3 Sr2 89.74(6) . .
Hf1 O1H Sr1 93.4(4) 2_655 .
Hf1 O1H Sr2 91.3(3) 2_655 .
Hf1 O1I Sr2 93.0(3) . .
Hf1 O1J1 Sr1 82.1(4) 2_655 .
Hf1 O1J1 Sr2 87.6(4) 2_655 2_655
Hf1 O1J2 Sr1 101.3(6) 2_655 .
Hf1 O1J2 Sr2 93.0(5) 2_655 2_655
Sr1 O3 Sr2 93.7(3) . 2_655
Sr1 O3 Sr2 93.7(3) . .
Sr1 O3 Sr2 93.7(3) 2_655 .
Sr1 O1H Sr2 99.2(3) 2_655 .
Sr1 O1H Sr2 99.2(3) . .
Sr1 O1J2 Sr2 101.1(4) . 2_655
Sr2 O3 Sr2 172.7(5) 2_655 .
Sr2 O1J1 Sr1 98.4(4) 2_655 .
C1J1 O1J1 Sr1 111.7(18) . 2_655
Si1 O1 Hf1 170.4(6) . .
O1 Si1 C1C 108.9(6) . .
O1 Si1 C1A 109.7(6) . .
C1C Si1 C1A 111.1(7) . .
O1 Si1 C1B 110.5(5) . .
C1C Si1 C1B 109.0(7) . .
C1A Si1 C1B 107.6(7) . .
C6A C1A C2A 116.7(16) . .
C6A C1A Si1 124.0(16) . .
C2A C1A Si1 119.0(12) . .
C1A C2A C3A 123.0(17) . .
C1A C2A H2A 118.5 . .
C3A C2A H2A 118.5 . .
C4A C3A C2A 118(2) . .
C4A C3A H3A 121.1 . .
C2A C3A H3A 121.1 . .
C3A C4A C5A 120.4(17) . .
C3A C4A H4A 119.8 . .
C5A C4A H4A 119.8 . .
C6A C5A C4A 118.9(17) . .
C6A C5A H5A 120.5 . .
C4A C5A H5A 120.5 . .
C5A C6A C1A 123(2) . .
C5A C6A H6A 118.5 . .
C1A C6A H6A 118.5 . .
C2B C1B C6B 118.0(14) . .
C2B C1B Si1 122.7(10) . .
C6B C1B Si1 119.3(11) . .
C1B C2B C3B 122.1(13) . .
C1B C2B H2B 119.0 . .
C3B C2B H2B 119.0 . .
C4B C3B C2B 119.1(14) . .
C4B C3B H3B 120.5 . .
C2B C3B H3B 120.5 . .
C3B C4B C5B 121.0(15) . .
C3B C4B H4B 119.5 . .
C5B C4B H4B 119.5 . .
C6B C5B C4B 118.2(14) . .
C6B C5B H5B 120.9 . .
C4B C5B H5B 120.9 . .
C5B C6B C1B 121.6(15) . .
C5B C6B H6B 119.2 . .
C1B C6B H6B 119.2 . .
C6C C1C C2C 116.1(16) . .
C6C C1C Si1 120.7(11) . .
C2C C1C Si1 123.2(13) . .
C3C C2C C1C 122.1(16) . .
C3C C2C H2C 118.9 . .
C1C C2C H2C 118.9 . .
C2C C3C C4C 121.1(15) . .
C2C C3C H3C 119.4 . .
C4C C3C H3C 119.4 . .
C3C C4C C5C 118.7(18) . .
C3C C4C H4C 120.7 . .
C5C C4C H4C 120.7 . .
C4C C5C C6C 120.3(16) . .
C4C C5C H5C 119.9 . .
C6C C5C H5C 119.9 . .
C5C C6C C1C 121.6(14) . .
C5C C6C H6C 119.2 . .
C1C C6C H6C 119.2 . .
Si2 O2 Sr2 154.0(6) . .
O2 Si2 C1D2 108.7(9) . .
O2 Si2 C1E 112.9(8) . .
C1D2 Si2 C1E 108.3(10) . .
O2 Si2 C1F 112.2(7) . .
C1D2 Si2 C1F 108.3(10) . .
C1E Si2 C1F 106.3(6) . .
O2 Si2 C1D1 117.6(10) . .
C1E Si2 C1D1 105.4(9) . .
C1F Si2 C1D1 101.2(10) . .
C2D1 C1D1 C6D1 120.0 . .
C2D1 C1D1 Si2 118.1(16) . .
C6D1 C1D1 Si2 121.8(16) . .
C3D1 C2D1 C1D1 120.0 . .
C3D1 C2D1 H2D1 120.0 . .
C1D1 C2D1 H2D1 120.0 . .
C2D1 C3D1 C4D1 120.0 . .
C2D1 C3D1 H3D1 120.0 . .
C4D1 C3D1 H3D1 120.0 . .
C5D1 C4D1 C3D1 120.0 . .
C5D1 C4D1 H4D1 120.0 . .
C3D1 C4D1 H4D1 120.0 . .
C4D1 C5D1 C6D1 120.0 . .
C4D1 C5D1 H5D1 120.0 . .
C6D1 C5D1 H5D1 120.0 . .
C5D1 C6D1 C1D1 120.0 . .
C5D1 C6D1 H6D1 120.0 . .
C1D1 C6D1 H6D1 120.0 . .
C2D2 C1D2 C6D2 120.0 . .
C2D2 C1D2 Si2 120.0(14) . .
C6D2 C1D2 Si2 120.0(14) . .
C3D2 C2D2 C1D2 120.0 . .
C3D2 C2D2 H2D2 120.0 . .
C1D2 C2D2 H2D2 120.0 . .
C2D2 C3D2 C4D2 120.0 . .
C2D2 C3D2 H3D2 120.0 . .
C4D2 C3D2 H3D2 120.0 . .
C3D2 C4D2 C5D2 120.0 . .
C3D2 C4D2 H4D2 120.0 . .
C5D2 C4D2 H4D2 120.0 . .
C4D2 C5D2 C6D2 120.0 . .
C4D2 C5D2 H5D2 120.0 . .
C6D2 C5D2 H5D2 120.0 . .
C5D2 C6D2 C1D2 120.0 . .
C5D2 C6D2 H6D2 120.0 . .
C1D2 C6D2 H6D2 120.0 . .
C6E C1E C2E 117.1(14) . .
C6E C1E Si2 121.2(13) . .
C2E C1E Si2 121.7(13) . .
C1E C2E C3E 121.6(17) . .
C1E C2E H2E 119.2 . .
C3E C2E H2E 119.2 . .
C4E C3E C2E 120.3(17) . .
C4E C3E H3E 119.8 . .
C2E C3E H3E 119.8 . .
C5E C4E C3E 119.2(16) . .
C5E C4E H4E 120.4 . .
C3E C4E H4E 120.4 . .
C4E C5E C6E 120.4(19) . .
C4E C5E H5E 119.8 . .
C6E C5E H5E 119.8 . .
C1E C6E C5E 121.3(18) . .
C1E C6E H6E 119.4 . .
C5E C6E H6E 119.4 . .
C2F C1F C6F 117.2(14) . .
C2F C1F Si2 121.2(12) . .
C6F C1F Si2 121.3(11) . .
C1F C2F C3F 120.9(15) . .
C1F C2F H2F 119.6 . .
C3F C2F H2F 119.6 . .
C4F C3F C2F 120.0(14) . .
C4F C3F H3F 120.0 . .
C2F C3F H3F 120.0 . .
C3F C4F C5F 119.1(15) . .
C3F C4F H4F 120.4 . .
C5F C4F H4F 120.4 . .
C6F C5F C4F 119.6(16) . .
C6F C5F H5F 120.2 . .
C4F C5F H5F 120.2 . .
C5F C6F C1F 123.1(15) . .
C5F C6F H6F 118.5 . .
C1F C6F H6F 118.5 . .
C1G O1G Hf1 130.1(14) . 2_655
C1G O1G Sr2 106.8(9) . .
Hf1 O1G Sr2 94.2(3) 2_655 .
O1G C1G C2G 109.5(19) . .
O1G C1G H1G1 109.8 . .
C2G C1G H1G1 109.8 . .
O1G C1G H1G2 109.8 . .
C2G C1G H1G2 109.8 . .
H1G1 C1G H1G2 108.2 . .
O2G C2G C1G 106.4(14) . .
O2G C2G H2G1 110.5 . .
C1G C2G H2G1 110.5 . .
O2G C2G H2G2 110.5 . .
C1G C2G H2G2 110.5 . .
H2G1 C2G H2G2 108.6 . .
C3G2 O2G C2G 105.0(18) . .
C2G O2G C3G1 120.1(18) . .
C3G2 O2G Sr2 128(2) . .
C2G O2G Sr2 117.2(10) . .
C3G1 O2G Sr2 115.1(18) . .
O2G C3G1 H3G1 109.5 . .
O2G C3G1 H3G2 109.5 . .
H3G1 C3G1 H3G2 109.5 . .
O2G C3G1 H3G3 109.5 . .
H3G1 C3G1 H3G3 109.5 . .
H3G2 C3G1 H3G3 109.5 . .
O2G C3G2 H3G4 109.5 . .
O2G C3G2 H3G5 109.5 . .
H3G4 C3G2 H3G5 109.5 . .
O2G C3G2 H3G6 109.5 . .
H3G4 C3G2 H3G6 109.5 . .
H3G5 C3G2 H3G6 109.5 . .
C1H O1H Hf1 133.1(8) . 2_655
C1H O1H Sr1 117.2(7) . 2_655
C1H O1H Sr2 115.5(9) . .
C1H O1H Sr1 117.2(7) . .
O1H C1H C2H 110.4(11) . .
O1H C1H H1H1 109.6 . .
C2H C1H H1H1 109.6 . .
O1H C1H H1H2 109.6 . .
C2H C1H H1H2 109.6 . .
H1H1 C1H H1H2 108.1 . .
O2H C2H C1H 108.9(8) . .
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 . .
C3H O2H C2H 112.7(10) . .
C3H O2H Sr1 125.2(9) . 2_655
C2H O2H Sr1 114.4(7) . 2_655
C3H O2H Sr1 125.2(9) . .
C2H O2H Sr1 114.4(7) . .
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 Hf1 149.0(9) . .
C1I O1I Sr2 110.0(10) . .
O1I C1I C2I 111.4(13) . .
O1I C1I H1I1 109.3 . .
C2I C1I H1I1 109.3 . .
O1I C1I H1I2 109.3 . .
C2I C1I H1I2 109.3 . .
H1I1 C1I H1I2 108.0 . .
O2I C2I C1I 106.7(12) . .
O2I C2I H2I1 110.4 . .
C1I C2I H2I1 110.4 . .
O2I C2I H2I2 110.4 . .
C1I C2I H2I2 110.4 . .
H2I1 C2I H2I2 108.6 . .
C3I O2I C2I 111.6(12) . .
C3I O2I Sr2 125.4(9) . .
C2I O2I Sr2 119.3(11) . .
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 . .
C1J1 O1J1 Hf1 123.4(13) . 2_655
C1J1 O1J1 Sr2 138.4(19) . 2_655
C1J1 O1J1 Sr1 111.7(18) . .
O1J1 C1J1 C2J 95.2(14) . .
O1J1 C1J1 H1J1 112.7 . .
C2J C1J1 H1J1 112.7 . .
O1J1 C1J1 H1J2 112.7 . .
C2J C1J1 H1J2 112.7 . .
H1J1 C1J1 H1J2 110.2 . .
C1J2 O1J2 Hf1 139.5(12) . 2_655
C1J2 O1J2 Sr1 112.9(15) . .
C1J2 O1J2 Sr1 112.9(15) . 2_655
C1J2 O1J2 Sr2 100.9(17) . 2_655
O1J2 C1J2 C2J 124.0(18) . .
O1J2 C1J2 H1J3 106.3 . .
C2J C1J2 H1J3 106.3 . .
O1J2 C1J2 H1J4 106.3 . .
C2J C1J2 H1J4 106.3 . .
H1J3 C1J2 H1J4 106.4 . .
O2J C2J C1J2 106.5(18) . .
O2J C2J C1J1 109.1(19) . .
O2J C2J H2J1 109.9 . .
C1J1 C2J H2J1 109.9 . .
O2J C2J H2J2 109.9 . .
C1J1 C2J H2J2 109.9 . .
H2J1 C2J H2J2 108.3 . .
O2J C2J H2J3 110.4 . .
C1J2 C2J H2J3 110.4 . .
O2J C2J H2J4 110.4 . .
C1J2 C2J H2J4 110.4 . .
H2J3 C2J H2J4 108.6 . .
C3J O2J C2J 112.3(12) . .
C3J O2J Sr1 123.4(9) . 2_655
C2J O2J Sr1 113.8(7) . 2_655
C3J O2J Sr1 123.4(9) . .
C2J O2J Sr1 113.8(7) . .
Sr1 O2J Sr1 0.0 2_655 .
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 C4K 105.4(15) . .
C2K1 C1K O1K 111(2) . .
O1K C1K C2K2 113(2) . .
C2K1 C1K H1K1 109.4 . .
O1K C1K H1K1 109.4 . .
C2K1 C1K H1K2 109.4 . .
O1K C1K H1K2 109.4 . .
H1K1 C1K H1K2 108.0 . .
O1K C1K H1K3 109.0 . .
C2K2 C1K H1K3 109.0 . .
O1K C1K H1K4 109.0 . .
C2K2 C1K H1K4 109.0 . .
H1K3 C1K H1K4 107.8 . .
C1K C2K1 C3K1 110(3) . .
C1K C2K1 H2K1 109.8 . .
C3K1 C2K1 H2K1 109.8 . .
C1K C2K1 H2K2 109.8 . .
C3K1 C2K1 H2K2 109.8 . .
H2K1 C2K1 H2K2 108.2 . .
C4K C3K1 C2K1 101(3) . .
C4K C3K1 H3K1 111.6 . .
C2K1 C3K1 H3K1 111.6 . .
C4K C3K1 H3K2 111.6 . .
C2K1 C3K1 H3K2 111.6 . .
H3K1 C3K1 H3K2 109.4 . .
C1K C2K2 C3K2 102(2) . .
C1K C2K2 H3K3 111.3 . .
C3K2 C2K2 H3K3 111.3 . .
C1K C2K2 H3K4 111.3 . .
C3K2 C2K2 H3K4 111.3 . .
H3K3 C2K2 H3K4 109.2 . .
C2K2 C3K2 C4K 105(3) . .
C2K2 C3K2 H2K3 110.7 . .
C4K C3K2 H2K3 110.7 . .
C2K2 C3K2 H2K4 110.7 . .
C4K C3K2 H2K4 110.7 . .
H2K3 C3K2 H2K4 108.8 . .
C3K1 C4K O1K 109(2) . .
O1K C4K C3K2 104.4(18) . .
C3K1 C4K H4K1 110.0 . .
O1K C4K H4K1 110.0 . .
C3K1 C4K H4K2 110.0 . .
O1K C4K H4K2 110.0 . .
H4K1 C4K H4K2 108.4 . .
O1K C4K H4K3 110.9 . .
C3K2 C4K H4K3 110.9 . .
O1K C4K H4K4 110.9 . .
C3K2 C4K H4K4 110.9 . .
H4K3 C4K H4K4 108.9 . .
C1L O1L C4L 86(3) . .
O1L C1L C2L 128(3) . .
O1L C1L C4L 48.0(17) . .
C2L C1L C4L 86(3) . .
O1L C1L H1L1 105.2 . .
C2L C1L H1L1 105.2 . .
C4L C1L H1L1 99.7 . .
O1L C1L H1L2 105.2 . .
C2L C1L H1L2 105.2 . .
C4L C1L H1L2 147.7 . .
H1L1 C1L H1L2 105.9 . .
C3L C2L C1L 90(3) . .
C3L C2L H2L1 113.7 . .
C1L C2L H2L1 113.7 . .
C3L C2L H2L2 113.7 . .
C1L C2L H2L2 113.7 . .
H2L1 C2L H2L2 110.9 . .
C2L C3L C4L 103(4) . .
C2L C3L H3L1 111.1 . .
C4L C3L H3L1 111.1 . .
C2L C3L H3L2 111.1 . .
C4L C3L H3L2 111.1 . .
H3L1 C3L H3L2 109.1 . .
O1L C4L C3L 111(4) . .
O1L C4L C1L 46.0(16) . .
C3L C4L C1L 76(3) . .
O1L C4L H4L1 109.4 . .
C3L C4L H4L1 109.4 . .
C1L C4L H4L1 152.2 . .
O1L C4L H4L2 109.4 . .
C3L C4L H4L2 109.4 . .
C1L C4L H4L2 94.8 . .
H4L1 C4L H4L2 108.0 . .
C1M O1M C4M 96(4) . .
O1M C1M C2M 123(4) . .
O1M C1M H1M1 106.7 . .
C2M C1M H1M1 106.7 . .
O1M C1M H1M2 106.7 . .
C2M C1M H1M2 106.7 . .
H1M1 C1M H1M2 106.6 . .
C1M C2M C3M 89(4) . .
C1M C2M H2M1 113.8 . .
C3M C2M H2M1 113.8 . .
C1M C2M H2M2 113.8 . .
C3M C2M H2M2 113.8 . .
H2M1 C2M H2M2 111.0 . .
C4M C3M C2M 103(4) . .
C4M C3M H3M1 111.1 . .
C2M C3M H3M1 111.1 . .
C4M C3M H3M2 111.1 . .
C2M C3M H3M2 111.1 . .
H3M1 C3M H3M2 109.1 . .
O1M C4M C3M 105(4) . .
O1M C4M H4M1 110.8 . .
C3M C4M H4M1 110.8 . .
O1M C4M H4M2 110.8 . .
C3M C4M H4M2 110.8 . .
H4M1 C4M H4M2 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 O1 2.033(8) .
Hf1 O3 2.0279(9) .
Hf1 O1G 2.081(11) 2_655
Hf1 O1H 2.135(11) 2_655
Hf1 O1I 2.031(11) .
Hf1 O1J1 2.474(15) 2_655
Hf1 O1J2 1.988(14) 2_655
Sr1 O3 2.700(13) .
Sr1 O1H 2.603(10) .
Sr1 O2H 2.621(9) .
Sr1 O1J1 2.785(14) .
Sr1 O1J2 2.474(14) .
Sr1 O2J 2.673(11) .
Sr2 O2 2.372(13) .
Sr2 O3 2.800(2) .
Sr2 O1G 2.607(10) .
Sr2 O2G 2.590(11) .
Sr2 O1H 2.667(9) .
Sr2 O1I 2.684(10) .
Sr2 O2I 2.654(10) .
Sr2 O1J1 2.511(13) 2_655
Sr2 O1J2 2.718(14) 2_655
O1 Si1 1.600(8) .
Si1 C1C 1.853(18) .
Si1 C1A 1.879(17) .
Si1 C1B 1.886(15) .
C1A C6A 1.39(2) .
C1A C2A 1.40(3) .
C2A C3A 1.41(2) .
C2A H2A 0.9500 .
C3A C4A 1.40(3) .
C3A H3A 0.9500 .
C4A C5A 1.41(3) .
C4A H4A 0.9500 .
C5A C6A 1.38(2) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.372(19) .
C1B C6B 1.395(18) .
C2B C3B 1.39(2) .
C2B H2B 0.9500 .
C3B C4B 1.37(2) .
C3B H3B 0.9500 .
C4B C5B 1.40(2) .
C4B H4B 0.9500 .
C5B C6B 1.39(2) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.40(2) .
C1C C2C 1.41(2) .
C2C C3C 1.38(2) .
C2C H2C 0.9500 .
C3C C4C 1.38(2) .
C3C H3C 0.9500 .
C4C C5C 1.39(2) .
C4C H4C 0.9500 .
C5C C6C 1.40(3) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.572(13) .
Si2 C1D2 1.835(17) .
Si2 C1E 1.894(15) .
Si2 C1F 1.898(15) .
Si2 C1D1 2.04(2) .
C1D1 C2D1 1.3900 .
C1D1 C6D1 1.3900 .
C2D1 C3D1 1.3900 .
C2D1 H2D1 0.9500 .
C3D1 C4D1 1.3900 .
C3D1 H3D1 0.9500 .
C4D1 C5D1 1.3900 .
C4D1 H4D1 0.9500 .
C5D1 C6D1 1.3900 .
C5D1 H5D1 0.9500 .
C6D1 H6D1 0.9500 .
C1D2 C2D2 1.3900 .
C1D2 C6D2 1.3900 .
C2D2 C3D2 1.3900 .
C2D2 H2D2 0.9500 .
C3D2 C4D2 1.3900 .
C3D2 H3D2 0.9500 .
C4D2 C5D2 1.3900 .
C4D2 H4D2 0.9500 .
C5D2 C6D2 1.3900 .
C5D2 H5D2 0.9500 .
C6D2 H6D2 0.9500 .
C1E C6E 1.38(2) .
C1E C2E 1.39(2) .
C2E C3E 1.39(2) .
C2E H2E 0.9500 .
C3E C4E 1.37(2) .
C3E H3E 0.9500 .
C4E C5E 1.37(3) .
C4E H4E 0.9500 .
C5E C6E 1.40(2) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.391(18) .
C1F C6F 1.40(2) .
C2F C3F 1.41(2) .
C2F H2F 0.9500 .
C3F C4F 1.39(2) .
C3F H3F 0.9500 .
C4F C5F 1.41(2) .
C4F H4F 0.9500 .
C5F C6F 1.36(2) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.379(18) .
O1G Hf1 2.081(11) 2_655
C1G C2G 1.50(3) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G 1.44(2) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G2 1.44(2) .
O2G C3G1 1.49(5) .
C3G1 H3G1 0.9800 .
C3G1 H3G2 0.9800 .
C3G1 H3G3 0.9800 .
C3G2 H3G4 0.9800 .
C3G2 H3G5 0.9800 .
C3G2 H3G6 0.9800 .
O1H C1H 1.338(16) .
C1H C2H 1.571(17) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.447(13) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.430(16) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O1I C1I 1.368(19) .
C1I C2I 1.48(2) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.454(19) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.42(2) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J1 C1J1 1.382(17) .
C1J1 C2J 1.482(18) .
C1J1 H1J1 0.9900 .
C1J1 H1J2 0.9900 .
O1J2 C1J2 1.426(17) .
C1J2 C2J 1.481(17) .
C1J2 H1J3 0.9900 .
C1J2 H1J4 0.9900 .
C2J O2J 1.444(17) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
C2J H2J3 0.9900 .
C2J H2J4 0.9900 .
O2J C3J 1.423(16) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
O1K C1K 1.42(2) .
O1K C4K 1.45(2) .
C1K C2K1 1.24(4) .
C1K C2K2 1.48(4) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C1K H1K3 0.9900 .
C1K H1K4 0.9900 .
C2K1 C3K1 1.60(4) .
C2K1 H2K1 0.9900 .
C2K1 H2K2 0.9900 .
C3K1 C4K 1.41(4) .
C3K1 H3K1 0.9900 .
C3K1 H3K2 0.9900 .
C2K2 C3K2 1.55(4) .
C2K2 H3K3 0.9900 .
C2K2 H3K4 0.9900 .
C3K2 C4K 1.62(4) .
C3K2 H2K3 0.9900 .
C3K2 H2K4 0.9900 .
C4K H4K1 0.9900 .
C4K H4K2 0.9900 .
C4K H4K3 0.9900 .
C4K H4K4 0.9900 .
O1L C1L 1.399(19) .
O1L C4L 1.446(19) .
C1L C2L 1.55(2) .
C1L H1L1 0.9900 .
C1L H1L2 0.9900 .
C2L C3L 1.529(19) .
C2L H2L1 0.9900 .
C2L H2L2 0.9900 .
C3L C4L 1.54(2) .
C3L H3L1 0.9900 .
C3L H3L2 0.9900 .
C4L H4L1 0.9900 .
C4L H4L2 0.9900 .
O1M C1M 1.422(19) .
O1M C4M 1.445(19) .
C1M C2M 1.53(2) .
C1M H1M1 0.9900 .
C1M H1M2 0.9900 .
C2M C3M 1.54(2) .
C2M H2M1 0.9900 .
C2M H2M2 0.9900 .
C3M C4M 1.53(2) .
C3M H3M1 0.9900 .
C3M H3M2 0.9900 .
C4M H4M1 0.9900 .
C4M H4M2 0.9900 .
