#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:28:58 +0100 (jue 07 de nov de 2019) $
#$Revision: 224267 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/87/7048768.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_7048768
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 H132 Hf2 O26 Si4 Sr4, 1.6(C7 H8)'
_chemical_formula_sum            'C113.2 H144.8 Hf2 O26 Si4 Sr4'
_chemical_formula_weight         2741.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 98.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.641(2)
_cell_length_b                   23.511(3)
_cell_length_c                   21.993(5)
_cell_measurement_reflns_used    25498
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.9991
_cell_measurement_theta_min      2.8947
_cell_volume                     5948.6(19)
_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      80(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.901
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.375
_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            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         14293
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+10.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11070
_reflns_number_total             14293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           5x1'6C7H8
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_original_formula_sum        'C113.20 H144.80 Hf2 O26 Si4 Sr4'
_cod_database_code               7048768
_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   0.325
_shelx_estimated_absorpt_t_max   0.464
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.49732(2) 0.37411(2) 0.66927(2) 0.02294(6) Uani 1 1 d . . . . .
Sr1 Sr 0.64402(4) 0.48335(2) 0.60687(2) 0.02778(10) Uani 1 1 d . . . . .
Sr21 Sr 0.38422(10) 0.41367(5) 0.51536(6) 0.0236(2) Uani 0.5 1 d . . P A 1
Sr22 Sr 0.34504(10) 0.41615(5) 0.52983(6) 0.0215(2) Uani 0.5 1 d . . P A 2
O3 O 0.4806(7) 0.4890(3) 0.4916(4) 0.0298(16) Uani 0.5 1 d . . P . .
H3 H 0.5456 0.4767 0.4854 0.045 Uiso 0.5 1 d R U P A .
O4 O 0.2318(6) 0.4425(3) 0.4298(3) 0.0348(15) Uani 0.5 1 d . . P . .
H4 H 0.1637 0.4312 0.4177 0.052 Uiso 0.5 1 d R U P A .
O1 O 0.5671(3) 0.29653(13) 0.68575(15) 0.0311(7) Uani 1 1 d . . . . .
Si1 Si 0.61722(11) 0.23441(5) 0.70215(6) 0.0277(3) Uani 1 1 d . . . . .
C1A C 0.7419(4) 0.21631(18) 0.6601(2) 0.0305(10) Uani 1 1 d . . . . .
C2A C 0.8572(5) 0.2293(2) 0.6847(3) 0.0440(13) Uani 1 1 d . . . . .
H2A H 0.8737 0.2457 0.7245 0.053 Uiso 1 1 calc R U . . .
C3A C 0.9476(5) 0.2186(3) 0.6518(3) 0.0588(17) Uani 1 1 d . . . . .
H3A H 1.0252 0.2276 0.6693 0.071 Uiso 1 1 calc R U . . .
C4A C 0.9253(5) 0.1951(3) 0.5940(3) 0.0598(17) Uani 1 1 d . . . . .
H4A H 0.9874 0.1879 0.5716 0.072 Uiso 1 1 calc R U . . .
C5A C 0.8123(5) 0.1818(3) 0.5683(3) 0.0527(15) Uani 1 1 d . . . . .
H5A H 0.7968 0.1651 0.5286 0.063 Uiso 1 1 calc R U . . .
C6A C 0.7220(5) 0.1929(2) 0.6010(3) 0.0399(12) Uani 1 1 d . . . . .
H6A H 0.6446 0.1844 0.5827 0.048 Uiso 1 1 calc R U . . .
C1B C 0.4994(4) 0.18114(19) 0.6765(2) 0.0295(10) Uani 1 1 d . . . . .
C2B C 0.5172(5) 0.1228(2) 0.6832(3) 0.0498(15) Uani 1 1 d . . . . .
H2B H 0.5896 0.1093 0.7040 0.060 Uiso 1 1 calc R U . . .
C3B C 0.4323(5) 0.0838(2) 0.6603(3) 0.0525(16) Uani 1 1 d . . . . .
H3B H 0.4479 0.0443 0.6645 0.063 Uiso 1 1 calc R U . . .
C4B C 0.3262(5) 0.1019(2) 0.6317(3) 0.0467(14) Uani 1 1 d . . . . .
H4B H 0.2675 0.0753 0.6165 0.056 Uiso 1 1 calc R U . . .
C5B C 0.3053(5) 0.1597(2) 0.6252(3) 0.0457(13) Uani 1 1 d . . . . .
H5B H 0.2318 0.1728 0.6055 0.055 Uiso 1 1 calc R U . . .
C6B C 0.3913(4) 0.1986(2) 0.6473(2) 0.0357(11) Uani 1 1 d . . . . .
H6B H 0.3756 0.2381 0.6422 0.043 Uiso 1 1 calc R U . . .
C1C C 0.6714(4) 0.2302(2) 0.7867(2) 0.0330(10) Uani 1 1 d . . . . .
C2C C 0.6400(5) 0.2727(2) 0.8259(3) 0.0410(12) Uani 1 1 d . . . . .
H2C H 0.5918 0.3032 0.8090 0.049 Uiso 1 1 calc R U . . .
C3C C 0.6786(5) 0.2711(3) 0.8896(3) 0.0515(15) Uani 1 1 d . . . . .
H3C H 0.6567 0.3003 0.9153 0.062 Uiso 1 1 calc R U . . .
C4C C 0.7474(6) 0.2275(3) 0.9146(3) 0.0562(17) Uani 1 1 d . . . . .
H4C H 0.7727 0.2262 0.9578 0.067 Uiso 1 1 calc R U . . .
C5C C 0.7805(5) 0.1851(3) 0.8770(3) 0.0544(17) Uani 1 1 d . . . . .
H5C H 0.8289 0.1549 0.8945 0.065 Uiso 1 1 calc R U . . .
C6C C 0.7433(5) 0.1867(2) 0.8141(3) 0.0449(13) Uani 1 1 d . . . . .
H6C H 0.7672 0.1575 0.7890 0.054 Uiso 1 1 calc R U . . .
O2 O 0.4195(4) 0.38154(15) 0.74433(19) 0.0475(10) Uani 1 1 d . . . . .
Si2 Si 0.34584(15) 0.38600(6) 0.80015(8) 0.0434(4) Uani 1 1 d . . . . .
C1D1 C 0.2557(15) 0.4509(6) 0.7963(9) 0.056(2) Uani 0.5 1 d . . P B 1
C2D1 C 0.1550(15) 0.4567(6) 0.7565(8) 0.056(2) Uani 0.5 1 d . . P B 1
H2D1 H 0.1268 0.4245 0.7326 0.068 Uiso 0.5 1 calc R U P B 1
C3D1 C 0.0889(13) 0.5079(6) 0.7482(7) 0.056(2) Uani 0.5 1 d . . P B 1
H3D1 H 0.0212 0.5105 0.7182 0.068 Uiso 0.5 1 calc R U P B 1
C4D1 C 0.1260(13) 0.5533(5) 0.7849(7) 0.056(2) Uani 0.5 1 d . . P B 1
H4D1 H 0.0833 0.5879 0.7804 0.068 Uiso 0.5 1 calc R U P B 1
C5D1 C 0.2216(13) 0.5495(5) 0.8270(7) 0.056(2) Uani 0.5 1 d . . P B 1
H5D1 H 0.2446 0.5813 0.8526 0.068 Uiso 0.5 1 calc R U P B 1
C6D1 C 0.2896(14) 0.4991(6) 0.8341(7) 0.056(2) Uani 0.5 1 d . . P B 1
H6D1 H 0.3576 0.4975 0.8641 0.068 Uiso 0.5 1 calc R U P B 1
C1D2 C 0.2373(10) 0.4488(4) 0.7842(7) 0.063(2) Uani 0.5 1 d G . P B 2
C2D2 C 0.1389(10) 0.4435(3) 0.7400(7) 0.063(2) Uani 0.5 1 d G . P B 2
H2D2 H 0.1188 0.4076 0.7217 0.076 Uiso 0.5 1 calc R U P B 2
C3D2 C 0.0699(8) 0.4908(4) 0.7226(5) 0.063(2) Uani 0.5 1 d G . P B 2
H3D2 H 0.0026 0.4871 0.6924 0.076 Uiso 0.5 1 calc R U P B 2
C4D2 C 0.0993(9) 0.5434(4) 0.7494(6) 0.063(2) Uani 0.5 1 d G . P B 2
H4D2 H 0.0521 0.5757 0.7375 0.076 Uiso 0.5 1 calc R U P B 2
C5D2 C 0.1977(10) 0.5487(4) 0.7936(5) 0.063(2) Uani 0.5 1 d G . P B 2
H5D2 H 0.2178 0.5847 0.8119 0.076 Uiso 0.5 1 calc R U P B 2
C6D2 C 0.2667(9) 0.5014(5) 0.8110(5) 0.063(2) Uani 0.5 1 d G . P B 2
H6D2 H 0.3340 0.5051 0.8412 0.076 Uiso 0.5 1 calc R U P B 2
C1E C 0.2531(5) 0.3214(2) 0.8024(3) 0.0441(13) Uani 1 1 d . . . . .
C2E C 0.2855(6) 0.2701(2) 0.7763(3) 0.0500(14) Uani 1 1 d . . . . .
H2E H 0.3551 0.2686 0.7587 0.060 Uiso 1 1 calc R U . . .
C3E C 0.2163(6) 0.2217(3) 0.7760(3) 0.0609(18) Uani 1 1 d . . . . .
H3E H 0.2388 0.1875 0.7580 0.073 Uiso 1 1 calc R U . . .
C4E C 0.1150(6) 0.2231(3) 0.8015(3) 0.0595(17) Uani 1 1 d . . . . .
H4E H 0.0684 0.1899 0.8014 0.071 Uiso 1 1 calc R U . . .
C5E C 0.0822(6) 0.2722(3) 0.8270(3) 0.0577(16) Uani 1 1 d . . . . .
H5E H 0.0127 0.2731 0.8447 0.069 Uiso 1 1 calc R U . . .
C6E C 0.1500(5) 0.3211(3) 0.8272(3) 0.0495(14) Uani 1 1 d . . . . .
H6E H 0.1252 0.3551 0.8448 0.059 Uiso 1 1 calc R U . . .
C1F C 0.4472(3) 0.39514(16) 0.87517(15) 0.0454(14) Uani 1 1 d G . . . .
C2F C 0.4123(3) 0.38051(18) 0.93080(18) 0.0549(16) Uani 1 1 d G . . . .
H2F H 0.3401 0.3618 0.9312 0.066 Uiso 1 1 calc R U . . .
C3F C 0.4831(4) 0.3933(2) 0.98591(15) 0.0649(18) Uani 1 1 d G . . . .
H3F H 0.4592 0.3833 1.0239 0.078 Uiso 1 1 calc R U . . .
C4F C 0.5887(4) 0.4207(2) 0.98538(19) 0.077(2) Uani 1 1 d G . . . .
H4F H 0.6371 0.4294 1.0230 0.092 Uiso 1 1 calc R U . . .
C5F C 0.6237(3) 0.43530(18) 0.9298(2) 0.069(2) Uani 1 1 d G . . . .
H5F H 0.6959 0.4540 0.9294 0.083 Uiso 1 1 calc R U . . .
C6F C 0.5529(3) 0.42253(16) 0.87465(19) 0.0530(16) Uani 1 1 d G . . . .
H6F H 0.5768 0.4325 0.8366 0.064 Uiso 1 1 calc R U . . .
O1G O 0.6461(3) 0.41667(14) 0.70436(16) 0.0374(8) Uani 1 1 d . . . . .
C1G C 0.7449(4) 0.4185(2) 0.7470(2) 0.0347(11) Uani 1 1 d . . . . .
H1G1 H 0.8102 0.4013 0.7295 0.042 Uiso 1 1 calc R U . . .
H1G2 H 0.7331 0.3962 0.7837 0.042 Uiso 1 1 calc R U . . .
C2G C 0.7745(6) 0.4789(3) 0.7654(3) 0.0499(14) Uani 1 1 d . . . . .
H2G1 H 0.7132 0.4951 0.7869 0.060 Uiso 1 1 calc R U . . .
H2G2 H 0.8491 0.4801 0.7938 0.060 Uiso 1 1 calc R U . . .
O2G O 0.7834(4) 0.51126(15) 0.71134(18) 0.0451(9) Uani 1 1 d . . . . .
C3G C 0.7958(6) 0.5703(2) 0.7254(3) 0.0605(18) Uani 1 1 d . . . . .
H3G1 H 0.8017 0.5916 0.6877 0.091 Uiso 1 1 calc R U . . .
H3G2 H 0.7279 0.5835 0.7428 0.091 Uiso 1 1 calc R U . . .
H3G3 H 0.8662 0.5763 0.7553 0.091 Uiso 1 1 calc R U . . .
O1H O 0.347(15) 0.345(7) 0.615(10) 0.0430(9) Uani 0.5 1 d . . P A 1
C1H C 0.2368(15) 0.3411(8) 0.6123(6) 0.037(2) Uani 0.5 1 d . . P A 1
H1H1 H 0.2079 0.3791 0.6224 0.045 Uiso 0.5 1 calc R U P A 1
H1H2 H 0.2210 0.3148 0.6451 0.045 Uiso 0.5 1 calc R U P A 1
C2H C 0.1635(12) 0.3216(6) 0.5521(7) 0.037(2) Uani 0.5 1 d . . P A 1
H2H1 H 0.1898 0.2837 0.5401 0.045 Uiso 0.5 1 calc R U P A 1
H2H2 H 0.0806 0.3189 0.5571 0.045 Uiso 0.5 1 calc R U P A 1
O2H O 0.1779(8) 0.3624(4) 0.5067(4) 0.037(2) Uani 0.5 1 d . . P A 1
C3H C 0.1140(10) 0.3507(6) 0.4483(5) 0.047(3) Uani 0.5 1 d . . P A 1
H3H1 H 0.1317 0.3794 0.4188 0.070 Uiso 0.5 1 calc R U P A 1
H3H2 H 0.0307 0.3516 0.4508 0.070 Uiso 0.5 1 calc R U P A 1
H3H3 H 0.1351 0.3130 0.4346 0.070 Uiso 0.5 1 calc R U P A 1
O3H O 0.347(15) 0.345(7) 0.615(10) 0.0430(9) Uani 0.5 1 d . . P A 2
C4H C 0.2283(14) 0.3411(7) 0.6348(6) 0.034(2) Uani 0.5 1 d . . P A 2
H4H1 H 0.1999 0.3793 0.6441 0.041 Uiso 0.5 1 calc R U P A 2
H4H2 H 0.2306 0.3167 0.6717 0.041 Uiso 0.5 1 calc R U P A 2
C5H C 0.1515(10) 0.3151(5) 0.5800(6) 0.034(2) Uani 0.5 1 d . . P A 2
H5H1 H 0.1841 0.2781 0.5695 0.041 Uiso 0.5 1 calc R U P A 2
H5H2 H 0.0726 0.3083 0.5901 0.041 Uiso 0.5 1 calc R U P A 2
O4H O 0.1452(8) 0.3529(4) 0.5290(5) 0.038(2) Uani 0.5 1 d . . P A 2
C6H C 0.0617(11) 0.3356(6) 0.4794(6) 0.052(3) Uani 0.5 1 d . . P A 2
H6H1 H 0.0591 0.3631 0.4457 0.078 Uiso 0.5 1 calc R U P A 2
H6H2 H -0.0147 0.3337 0.4928 0.078 Uiso 0.5 1 calc R U P A 2
H6H3 H 0.0825 0.2980 0.4652 0.078 Uiso 0.5 1 calc R U P A 2
O1L O 0.449(2) 0.4547(12) 0.6350(15) 0.0347(15) Uani 0.5 1 d . . P A 1
C1L C 0.3969(15) 0.4987(8) 0.6680(9) 0.0339(19) Uani 0.5 1 d . . P A 1
H1L1 H 0.4573 0.5250 0.6884 0.041 Uiso 0.5 1 calc R U P A 1
H1L2 H 0.3558 0.4817 0.6998 0.041 Uiso 0.5 1 calc R U P A 1
C2L C 0.3086(8) 0.5316(4) 0.6187(5) 0.0339(19) Uani 0.5 1 d . . P A 1
H2L1 H 0.2653 0.5600 0.6395 0.041 Uiso 0.5 1 calc R U P A 1
H2L2 H 0.3518 0.5520 0.5899 0.041 Uiso 0.5 1 calc R U P A 1
O2L O 0.2278(6) 0.4920(3) 0.5848(3) 0.0347(15) Uani 0.5 1 d . . P A 1
C3L C 0.1367(11) 0.5203(6) 0.5484(6) 0.058(3) Uani 0.5 1 d . . P A 1
H3L1 H 0.0925 0.4931 0.5202 0.087 Uiso 0.5 1 calc R U P A 1
H3L2 H 0.1682 0.5502 0.5247 0.087 Uiso 0.5 1 calc R U P A 1
H3L3 H 0.0854 0.5373 0.5748 0.087 Uiso 0.5 1 calc R U P A 1
O1J O 0.7336(6) 0.5027(3) 0.5122(3) 0.0377(17) Uani 0.5 1 d . . P A 2
C1J C 0.8490(10) 0.4900(5) 0.5135(7) 0.052(3) Uani 0.5 1 d . . P A 2
H1J1 H 0.8965 0.5169 0.5414 0.062 Uiso 0.5 1 calc R U P A 2
H1J2 H 0.8693 0.4952 0.4717 0.062 Uiso 0.5 1 calc R U P A 2
C2J C 0.8790(10) 0.4307(5) 0.5344(6) 0.049(3) Uani 0.5 1 d . . P A 2
H2J1 H 0.8428 0.4031 0.5032 0.059 Uiso 0.5 1 calc R U P A 2
H2J2 H 0.9643 0.4252 0.5400 0.059 Uiso 0.5 1 calc R U P A 2
O2J O 0.8375(13) 0.4218(6) 0.5904(8) 0.041(3) Uani 0.5 1 d . . P A 2
C3J C 0.8758(10) 0.3677(4) 0.6182(6) 0.042(3) Uani 0.5 1 d . . P A 2
H3J1 H 0.8629 0.3376 0.5870 0.064 Uiso 0.5 1 calc R U P A 2
H3J2 H 0.8315 0.3590 0.6515 0.064 Uiso 0.5 1 calc R U P A 2
H3J3 H 0.9587 0.3698 0.6347 0.064 Uiso 0.5 1 calc R U P A 2
O1M O 0.6037(6) 0.5807(3) 0.5954(3) 0.0354(16) Uani 0.5 1 d . . P A 1
C1M C 0.5507(13) 0.6259(5) 0.6201(6) 0.037(3) Uani 0.5 1 d . . P A 1
H1M1 H 0.5666 0.6232 0.6656 0.044 Uiso 0.5 1 calc R U P A 1
H1M2 H 0.4656 0.6229 0.6075 0.044 Uiso 0.5 1 calc R U P A 1
C2M C 0.5907(9) 0.6834(4) 0.6009(5) 0.035(2) Uani 0.5 1 d . . P A 1
H2M1 H 0.5453 0.7140 0.6171 0.042 Uiso 0.5 1 calc R U P A 1
H2M2 H 0.6740 0.6891 0.6173 0.042 Uiso 0.5 1 calc R U P A 1
O2M O 0.5732(13) 0.6848(4) 0.5355(4) 0.031(2) Uani 0.5 1 d . . P A 1
C3M C 0.5856(11) 0.7406(4) 0.5121(6) 0.049(3) Uani 0.5 1 d . . P A 1
H3M1 H 0.5828 0.7387 0.4673 0.073 Uiso 0.5 1 calc R U P A 1
H3M2 H 0.6604 0.7566 0.5309 0.073 Uiso 0.5 1 calc R U P A 1
H3M3 H 0.5223 0.7648 0.5218 0.073 Uiso 0.5 1 calc R U P A 1
O1I O 0.4370(17) 0.4560(8) 0.6307(11) 0.017(3) Uani 0.5 1 d . . P A 2
C1I C 0.3684(11) 0.4962(6) 0.6516(8) 0.038(4) Uani 0.5 1 d D . P A 2
H1I1 H 0.3637 0.4875 0.6952 0.046 Uiso 0.5 1 calc R U P A 2
H1I2 H 0.2890 0.4920 0.6284 0.046 Uiso 0.5 1 calc R U P A 2
C2I1 C 0.4011(17) 0.5537(7) 0.6482(11) 0.037(5) Uani 0.25 1 d D . P A 2
H2I1 H 0.3590 0.5696 0.6094 0.045 Uiso 0.25 1 calc R U P A 2
H2I2 H 0.3731 0.5743 0.6824 0.045 Uiso 0.25 1 calc R U P A 2
O2I1 O 0.513(2) 0.5656(11) 0.6503(11) 0.033(3) Uani 0.25 1 d . . P A 2
C3I1 C 0.546(2) 0.6277(11) 0.6502(17) 0.033(3) Uani 0.25 1 d . . P A 2
H3I1 H 0.5256 0.6463 0.6870 0.050 Uiso 0.25 1 calc R U P A 2
H3I2 H 0.5041 0.6462 0.6134 0.050 Uiso 0.25 1 calc R U P A 2
H3I3 H 0.6299 0.6310 0.6501 0.050 Uiso 0.25 1 calc R U P A 2
O2I2 O 0.539(2) 0.5606(11) 0.6683(11) 0.033(3) Uani 0.25 1 d . . P A 3
C2I2 C 0.4390(14) 0.5339(7) 0.6927(8) 0.026(4) Uani 0.25 1 d D . P A 3
H2I3 H 0.4671 0.5132 0.7314 0.032 Uiso 0.25 1 d R U P A 3
H2I4 H 0.3881 0.5650 0.7031 0.032 Uiso 0.25 1 d R U P A 3
C3I2 C 0.514(2) 0.6160(10) 0.6431(18) 0.033(3) Uani 0.25 1 d . . P A 3
H3I4 H 0.5109 0.6427 0.6770 0.050 Uiso 0.25 1 d R U P A 3
H3I5 H 0.5769 0.6274 0.6204 0.050 Uiso 0.25 1 d R U P A 3
H3I6 H 0.4400 0.6164 0.6153 0.050 Uiso 0.25 1 d R U P A 3
O1N O 0.5487(12) 0.3789(7) 0.5823(11) 0.0245(19) Uani 0.5 1 d . . P A 1
C1N C 0.6528(10) 0.3476(5) 0.5599(5) 0.030(2) Uani 0.5 1 d . . P A 1
H1N1 H 0.6347 0.3065 0.5590 0.036 Uiso 0.5 1 calc R U P A 1
H1N2 H 0.6540 0.3594 0.5168 0.036 Uiso 0.5 1 calc R U P A 1
C2N C 0.7727(8) 0.3542(4) 0.5932(5) 0.030(2) Uani 0.5 1 d . . P A 1
H2N1 H 0.7763 0.3411 0.6362 0.036 Uiso 0.5 1 calc R U P A 1
H2N2 H 0.8268 0.3306 0.5732 0.036 Uiso 0.5 1 calc R U P A 1
O2N O 0.8065(11) 0.4121(5) 0.5925(7) 0.0245(19) Uani 0.5 1 d . . P A 1
C3N C 0.9266(9) 0.4219(5) 0.6135(6) 0.042(3) Uani 0.5 1 d . . P A 1
H3N1 H 0.9725 0.4065 0.5835 0.062 Uiso 0.5 1 calc R U P A 1
H3N2 H 0.9493 0.4030 0.6532 0.062 Uiso 0.5 1 calc R U P A 1
H3N3 H 0.9407 0.4628 0.6181 0.062 Uiso 0.5 1 calc R U P A 1
O1K O 0.5699(14) 0.3825(8) 0.5830(10) 0.027(2) Uani 0.5 1 d . . P A 2
C1K C 0.5950(9) 0.3369(4) 0.5494(5) 0.027(2) Uani 0.5 1 d . . P A 2
H1K1 H 0.6581 0.3160 0.5754 0.033 Uiso 0.5 1 calc R U P A 2
H1K2 H 0.6292 0.3524 0.5143 0.033 Uiso 0.5 1 calc R U P A 2
C2K C 0.5074(8) 0.2927(4) 0.5227(4) 0.030(2) Uani 0.5 1 d . . P A 2
H2K1 H 0.5449 0.2646 0.4985 0.036 Uiso 0.5 1 calc R U P A 2
H2K2 H 0.4771 0.2722 0.5563 0.036 Uiso 0.5 1 calc R U P A 2
O2K O 0.4136(12) 0.3207(5) 0.4838(4) 0.027(2) Uani 0.5 1 d . . P A 2
C3K C 0.3371(12) 0.2827(5) 0.4489(6) 0.050(3) Uani 0.5 1 d . . P A 2
H3K1 H 0.3800 0.2598 0.4227 0.075 Uiso 0.5 1 calc R U P A 2
H3K2 H 0.2757 0.3041 0.4232 0.075 Uiso 0.5 1 calc R U P A 2
H3K3 H 0.3021 0.2576 0.4766 0.075 Uiso 0.5 1 calc R U P A 2
C1O C 0.0411(11) 0.4690(4) 0.9337(5) 0.154(3) Uani 0.8 1 d G . P . .
C2O C -0.0640(9) 0.4430(6) 0.9112(4) 0.154(3) Uani 0.8 1 d G . P . .
H2O H -0.1252 0.4645 0.8886 0.184 Uiso 0.8 1 calc R U P . .
C3O C -0.0794(7) 0.3853(6) 0.9215(4) 0.154(3) Uani 0.8 1 d G . P . .
H3O H -0.1512 0.3675 0.9061 0.184 Uiso 0.8 1 calc R U P . .
C4O C 0.0102(10) 0.3538(5) 0.9545(5) 0.154(3) Uani 0.8 1 d G . P . .
H4O H -0.0003 0.3144 0.9616 0.184 Uiso 0.8 1 calc R U P . .
C5O C 0.1153(8) 0.3799(6) 0.9771(4) 0.154(3) Uani 0.8 1 d G . P . .
H5O H 0.1765 0.3583 0.9996 0.184 Uiso 0.8 1 calc R U P . .
C6O C 0.1307(8) 0.4375(6) 0.9667(4) 0.154(3) Uani 0.8 1 d G . P . .
H6O H 0.2025 0.4553 0.9821 0.184 Uiso 0.8 1 calc R U P . .
C7O C 0.0669(13) 0.5207(8) 0.9261(7) 0.154(3) Uani 0.8 1 d . . P . .
H7O1 H 0.0452 0.5310 0.8827 0.230 Uiso 0.8 1 calc R U P . .
H7O2 H 0.1508 0.5261 0.9383 0.230 Uiso 0.8 1 calc R U P . .
H7O3 H 0.0248 0.5450 0.9514 0.230 Uiso 0.8 1 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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 O2 98.72(14) . .
O1 Hf1 O1H 95(5) . .
O1 Hf1 O1G 94.61(13) . .
O1 Hf1 O1L 166.1(9) . .
O1 Hf1 O1N 92.9(5) . .
O2 Hf1 O1H 93(6) . .
O2 Hf1 O1G 96.29(17) . .
O2 Hf1 O1L 95.0(9) . .
O2 Hf1 O1N 167.0(5) . .
O1G Hf1 O1H 166(6) . .
O1G Hf1 O3H 166(6) . .
O1G Hf1 O1I 85.3(6) . .
O1G Hf1 O1K 82.4(4) . .
O1G Hf1 O1L 81.8(9) . .
O1G Hf1 O1N 88.6(4) . .
O1H Hf1 O1L 86(5) . .
O1H Hf1 O1N 80(6) . .
O3H Hf1 O1I 83(5) . .
O3H Hf1 O1K 86(6) . .
O1I Hf1 O1K 74.2(8) . .
O1L Hf1 O1N 73.7(10) . .
O3 Sr1 O1G 141.80(16) 3_666 .
O3 Sr1 O2G 150.74(15) 3_666 .
O3 Sr1 O1I 78.9(5) 3_666 .
O3 Sr1 O2I2 90.7(5) 3_666 .
O3 Sr1 O1J 59.6(2) 3_666 .
O3 Sr1 O1K 86.0(5) 3_666 .
O3 Sr1 O1L 81.8(7) 3_666 .
O3 Sr1 O1N 84.1(4) 3_666 .
O3 Sr1 O2N 113.7(4) 3_666 .
O4 Sr1 O3 79.9(2) 3_666 3_666
O4 Sr1 O1G 138.19(17) 3_666 .
O4 Sr1 O2G 78.49(18) 3_666 .
O4 Sr1 O1L 148.8(6) 3_666 .
O4 Sr1 O1N 144.4(5) 3_666 .
O4 Sr1 O2N 86.7(3) 3_666 .
O1G Sr1 O2G 61.50(11) . .
O1G Sr1 O2I2 86.6(6) . .
O1G Sr1 O1N 65.2(5) . .
O2G Sr1 O1N 124.5(4) . .
O1I Sr1 O1G 65.7(4) . .
O1I Sr1 O2G 110.0(6) . .
O2I2 Sr1 O2G 70.3(5) . .
O1J Sr1 O1G 145.51(17) . .
O1J Sr1 O2G 113.1(2) . .
O1J Sr1 O1I 136.2(6) . .
O1J Sr1 O1K 99.7(5) . .
O1K Sr1 O1G 65.1(5) . .
O1K Sr1 O2G 123.0(5) . .
O1K Sr1 O1I 61.4(7) . .
O1L Sr1 O1G 62.9(6) . .
O1L Sr1 O2G 107.6(8) . .
O1L Sr1 O1N 56.9(8) . .
O1L Sr1 O2N 123.9(7) . .
O1M Sr1 O3 64.7(2) . 3_666
O1M Sr1 O4 52.7(2) . 3_666
O1M Sr1 O1G 129.88(18) . .
O1M Sr1 O2G 86.5(2) . .
O1M Sr1 O1L 96.5(6) . .
O1M Sr1 O2N 139.4(3) . .
O2N Sr1 O1G 78.4(3) . .
O2N Sr1 O2G 84.5(4) . .
O2N Sr1 O1N 71.0(5) . .
O3 Sr21 O1N 91.8(4) . .
O3 Sr21 O1M 67.3(3) . 3_666
O1N Sr21 O1M 117.9(6) . 3_666
O3 Sr21 O4 86.1(3) . .
O1N Sr21 O4 169.0(6) . .
O1M Sr21 O4 51.4(2) 3_666 .
O3 Sr21 O2M 117.9(4) . 3_666
O1N Sr21 O2M 77.1(5) . 3_666
O1M Sr21 O2M 65.6(3) 3_666 3_666
O4 Sr21 O2M 94.4(3) . 3_666
O3 Sr21 O2H 146.4(3) . .
O1N Sr21 O2H 121.3(4) . .
O1M Sr21 O2H 98.1(3) 3_666 .
O4 Sr21 O2H 62.4(3) . .
O2M Sr21 O2H 78.4(4) 3_666 .
O3 Sr21 O3 10.5(4) . 3_666
O1N Sr21 O3 84.7(4) . 3_666
O1M Sr21 O3 77.5(2) 3_666 3_666
O4 Sr21 O3 94.5(2) . 3_666
O2M Sr21 O3 123.3(3) 3_666 3_666
O2H Sr21 O3 151.0(3) . 3_666
O3 Sr21 O1L 82.6(6) . .
O1N Sr21 O1L 57.3(8) . .
O1M Sr21 O1L 149.7(6) 3_666 .
O4 Sr21 O1L 132.8(6) . .
O2M Sr21 O1L 131.1(6) 3_666 .
O2H Sr21 O1L 109.5(6) . .
O3 Sr21 O1L 72.3(6) 3_666 .
O3 Sr21 O1H 142(4) . .
O1N Sr21 O1H 62(4) . .
O1M Sr21 O1H 147(4) 3_666 .
O4 Sr21 O1H 125(4) . .
O2M Sr21 O1H 84(4) 3_666 .
O2H Sr21 O1H 63(4) . .
O3 Sr21 O1H 132(4) 3_666 .
O1L Sr21 O1H 61(4) . .
O3 Sr21 O2L 89.9(3) . .
O1N Sr21 O2L 111.9(6) . .
O1M Sr21 O2L 124.9(2) 3_666 .
O4 Sr21 O2L 78.9(2) . .
O2M Sr21 O2L 151.2(3) 3_666 .
O2H Sr21 O2L 73.6(3) . .
O3 Sr21 O2L 85.4(2) 3_666 .
O1L Sr21 O2L 55.5(6) . .
O1H Sr21 O2L 78(4) . .
O3 Sr22 O4H 157.1(3) . .
O3 Sr22 O1K 75.1(4) . .
O3 Sr22 O2K 101.9(3) . .
O1I Sr22 O3 80.7(4) . .
O1I Sr22 O3H 68(4) . .
O1I Sr22 O4H 117.1(5) . .
O1I Sr22 O1K 59.4(6) . .
O1I Sr22 O2K 123.2(5) . .
O3H Sr22 O3 139(4) . .
O3H Sr22 O3 132(4) . 3_666
O3H Sr22 O4H 64(4) . .
O3H Sr22 O1K 67(4) . .
O3H Sr22 O2K 76(4) . .
O4H Sr22 O3 163.3(3) . 3_666
O4H Sr22 O1K 125.6(4) . .
O1J Sr22 O3 62.0(3) 3_666 .
O1J Sr22 O3 64.1(2) 3_666 3_666
O1J Sr22 O3H 146(4) 3_666 .
O1J Sr22 O4H 99.5(3) 3_666 .
O1J Sr22 O1I 98.0(4) 3_666 .
O1J Sr22 O1K 134.6(4) 3_666 .
O1J Sr22 O2K 133.7(3) 3_666 .
O1K Sr22 O3 71.1(4) . 3_666
O2K Sr22 O3 108.1(3) . 3_666
O2K Sr22 O1K 66.6(4) . .
O2K Sr22 O4H 81.0(4) . .
Hf1 O1I Sr1 92.5(7) . .
Hf1 O1K Sr1 93.9(8) . .
Hf1 O1L Sr1 97.3(10) . .
Hf1 O1N Sr1 91.8(8) . .
Hf1 O1H Sr21 92(7) . .
Hf1 O1L Sr21 92.6(12) . .
Hf1 O1N Sr21 105.6(7) . .
Hf1 O3H Sr22 97(7) . .
Hf1 O1I Sr22 94.8(9) . .
Hf1 O1K Sr22 85.9(6) . .
Sr1 O3 Sr1 167.1(2) 3_666 .
Sr1 O3 Sr21 89.8(2) 3_666 3_666
Sr1 O1L Sr21 89.1(10) . .
Sr1 O1M Sr21 96.8(2) . 3_666
Sr1 O3 Sr22 98.8(2) 3_666 .
Sr1 O3 Sr22 89.3(2) 3_666 3_666
Sr1 O3 Sr22 79.07(15) . 3_666
Sr1 O1K Sr22 95.1(6) . .
Sr21 O1N Sr1 94.5(6) . .
Sr21 O3 Sr1 92.6(3) . .
Sr21 O3 Sr1 99.5(2) . 3_666
Sr21 O3 Sr1 77.75(16) 3_666 .
Sr21 O4 Sr1 93.1(2) . 3_666
Sr21 O3 Sr21 169.5(4) . 3_666
Sr22 O3 Sr1 92.1(2) . .
Sr22 O1I Sr1 101.3(8) . .
Sr22 O1J Sr1 107.5(3) 3_666 .
Sr22 O3 Sr22 169.5(3) . 3_666
Si1 O1 Hf1 176.3(2) . .
O1 Si1 C1C 109.2(2) . .
O1 Si1 C1B 108.5(2) . .
C1C Si1 C1B 112.5(2) . .
O1 Si1 C1A 112.23(19) . .
C1C Si1 C1A 107.9(2) . .
C1B Si1 C1A 106.5(2) . .
C6A C1A C2A 117.3(5) . .
C6A C1A Si1 121.0(4) . .
C2A C1A Si1 121.6(4) . .
C3A C2A C1A 121.1(6) . .
C3A C2A H2A 119.4 . .
C1A C2A H2A 119.4 . .
C4A C3A C2A 120.2(6) . .
C4A C3A H3A 119.9 . .
C2A C3A H3A 119.9 . .
C3A C4A C5A 120.1(6) . .
C3A C4A H4A 120.0 . .
C5A C4A H4A 120.0 . .
C4A C5A C6A 119.6(6) . .
C4A C5A H5A 120.2 . .
C6A C5A H5A 120.2 . .
C5A C6A C1A 121.7(5) . .
C5A C6A H6A 119.2 . .
C1A C6A H6A 119.2 . .
C6B C1B C2B 116.8(5) . .
C6B C1B Si1 120.8(4) . .
C2B C1B Si1 122.4(4) . .
C3B C2B C1B 121.8(6) . .
C3B C2B H2B 119.1 . .
C1B C2B H2B 119.1 . .
C4B C3B C2B 120.4(5) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C3B C4B C5B 119.1(5) . .
C3B C4B H4B 120.5 . .
C5B C4B H4B 120.5 . .
C4B C5B C6B 120.4(5) . .
C4B C5B H5B 119.8 . .
C6B C5B H5B 119.8 . .
C1B C6B C5B 121.5(5) . .
C1B C6B H6B 119.2 . .
C5B C6B H6B 119.2 . .
C6C C1C C2C 116.7(5) . .
C6C C1C Si1 123.8(4) . .
C2C C1C Si1 119.5(4) . .
C1C C2C C3C 121.3(5) . .
C1C C2C H2C 119.4 . .
C3C C2C H2C 119.4 . .
C4C C3C C2C 120.1(6) . .
C4C C3C H3C 120.0 . .
C2C C3C H3C 120.0 . .
C3C C4C C5C 120.0(6) . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C6C C5C C4C 120.1(6) . .
C6C C5C H5C 119.9 . .
C4C C5C H5C 119.9 . .
C5C C6C C1C 121.8(6) . .
C5C C6C H6C 119.1 . .
C1C C6C H6C 119.1 . .
Si2 O2 Hf1 174.5(3) . .
O2 Si2 C1D1 112.7(7) . .
O2 Si2 C1E 110.2(2) . .
C1D1 Si2 C1E 110.2(6) . .
O2 Si2 C1F 109.9(2) . .
C1D1 Si2 C1F 102.8(6) . .
C1E Si2 C1F 110.8(2) . .
C2D1 C1D1 C6D1 115.5(12) . .
C2D1 C1D1 Si2 122.7(11) . .
C6D1 C1D1 Si2 121.7(12) . .
C1D1 C2D1 C3D1 124.2(13) . .
C1D1 C2D1 H2D1 117.9 . .
C3D1 C2D1 H2D1 117.9 . .
C4D1 C3D1 C2D1 118.0(14) . .
C4D1 C3D1 H3D1 121.0 . .
C2D1 C3D1 H3D1 121.0 . .
C5D1 C4D1 C3D1 120.8(12) . .
C5D1 C4D1 H4D1 119.6 . .
C3D1 C4D1 H4D1 119.6 . .
C4D1 C5D1 C6D1 121.5(12) . .
C4D1 C5D1 H5D1 119.3 . .
C6D1 C5D1 H5D1 119.3 . .
C5D1 C6D1 C1D1 119.9(14) . .
C5D1 C6D1 H6D1 120.0 . .
C1D1 C6D1 H6D1 120.0 . .
C2D2 C1D2 C6D2 120.0 . .
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 . .
C5D2 C4D2 C3D2 120.0 . .
C5D2 C4D2 H4D2 120.0 . .
C3D2 C4D2 H4D2 120.0 . .
C6D2 C5D2 C4D2 120.0 . .
C6D2 C5D2 H5D2 120.0 . .
C4D2 C5D2 H5D2 120.0 . .
C5D2 C6D2 C1D2 120.0 . .
C5D2 C6D2 H6D2 120.0 . .
C1D2 C6D2 H6D2 120.0 . .
C6E C1E C2E 117.1(5) . .
C6E C1E Si2 123.4(4) . .
C2E C1E Si2 119.4(4) . .
C3E C2E C1E 120.6(6) . .
C3E C2E H2E 119.7 . .
C1E C2E H2E 119.7 . .
C4E C3E C2E 120.5(6) . .
C4E C3E H3E 119.8 . .
C2E C3E H3E 119.8 . .
C5E C4E C3E 119.9(6) . .
C5E C4E H4E 120.1 . .
C3E C4E H4E 120.1 . .
C4E C5E C6E 120.4(6) . .
C4E C5E H5E 119.8 . .
C6E C5E H5E 119.8 . .
C1E C6E C5E 121.6(6) . .
C1E C6E H6E 119.2 . .
C5E C6E H6E 119.2 . .
C2F C1F C6F 120.0 . .
C2F C1F Si2 120.9(2) . .
C6F C1F Si2 118.8(2) . .
C1F C2F C3F 120.0 . .
C1F C2F H2F 120.0 . .
C3F C2F H2F 120.0 . .
C4F C3F C2F 120.0 . .
C4F C3F H3F 120.0 . .
C2F C3F H3F 120.0 . .
C3F C4F C5F 120.0 . .
C3F C4F H4F 120.0 . .
C5F C4F H4F 120.0 . .
C6F C5F C4F 120.0 . .
C6F C5F H5F 120.0 . .
C4F C5F H5F 120.0 . .
C5F C6F C1F 120.0 . .
C5F C6F H6F 120.0 . .
C1F C6F H6F 120.0 . .
C1G O1G Hf1 148.0(3) . .
C1G O1G Sr1 115.9(3) . .
Hf1 O1G Sr1 94.67(13) . .
O1G C1G C2G 110.5(4) . .
O1G C1G H1G1 109.6 . .
C2G C1G H1G1 109.6 . .
O1G C1G H1G2 109.6 . .
C2G C1G H1G2 109.6 . .
H1G1 C1G H1G2 108.1 . .
O2G C2G C1G 108.7(4) . .
O2G C2G H2G1 109.9 . .
C1G C2G H2G1 109.9 . .
O2G C2G H2G2 109.9 . .
C1G C2G H2G2 109.9 . .
H2G1 C2G H2G2 108.3 . .
C3G O2G C2G 110.9(5) . .
C3G O2G Sr1 116.9(4) . .
C2G O2G Sr1 118.1(3) . .
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 Hf1 143(10) . .
C1H O1H Sr21 106(10) . .
O1H C1H C2H 119(9) . .
O1H C1H H1H1 107.5 . .
C2H C1H H1H1 107.5 . .
O1H C1H H1H2 107.5 . .
C2H C1H H1H2 107.5 . .
H1H1 C1H H1H2 107.0 . .
O2H C2H C1H 107.2(10) . .
O2H C2H H2H1 110.3 . .
C1H C2H H2H1 110.3 . .
O2H C2H H2H2 110.3 . .
C1H C2H H2H2 110.3 . .
H2H1 C2H H2H2 108.5 . .
C3H O2H C2H 114.1(10) . .
C3H O2H Sr21 119.8(7) . .
C2H O2H Sr21 117.4(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 . .
C4H O3H Hf1 126(10) . .
C4H O3H Sr22 110(9) . .
O3H C4H C5H 104(8) . .
O3H C4H H4H1 110.9 . .
C5H C4H H4H1 110.9 . .
O3H C4H H4H2 110.9 . .
C5H C4H H4H2 110.9 . .
H4H1 C4H H4H2 108.9 . .
O4H C5H C4H 109.1(9) . .
O4H C5H H5H1 109.9 . .
C4H C5H H5H1 109.9 . .
O4H C5H H5H2 109.9 . .
C4H C5H H5H2 109.9 . .
H5H1 C5H H5H2 108.3 . .
C6H O4H C5H 112.1(10) . .
C6H O4H Sr22 130.1(8) . .
C5H O4H Sr22 112.9(7) . .
O4H C6H H6H1 109.5 . .
O4H C6H H6H2 109.5 . .
H6H1 C6H H6H2 109.5 . .
O4H C6H H6H3 109.5 . .
H6H1 C6H H6H3 109.5 . .
H6H2 C6H H6H3 109.5 . .
C1L O1L Hf1 125(2) . .
C1L O1L Sr1 113.1(18) . .
C1L O1L Sr21 130.2(17) . .
O1L C1L C2L 106.4(17) . .
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 . .
O2L C2L C1L 110.1(9) . .
O2L C2L H2L1 109.6 . .
C1L C2L H2L1 109.6 . .
O2L C2L H2L2 109.6 . .
C1L C2L H2L2 109.6 . .
H2L1 C2L H2L2 108.1 . .
C3L O2L C2L 111.6(9) . .
C3L O2L Sr21 116.5(7) . .
C2L O2L Sr21 104.4(5) . .
O2L C3L H3L1 109.5 . .
O2L C3L H3L2 109.5 . .
H3L1 C3L H3L2 109.5 . .
O2L C3L H3L3 109.5 . .
H3L1 C3L H3L3 109.5 . .
H3L2 C3L H3L3 109.5 . .
C1J O1J Sr22 121.8(6) . 3_666
C1J O1J Sr1 118.3(7) . .
O1J C1J C2J 113.1(9) . .
O1J C1J H1J1 109.0 . .
C2J C1J H1J1 109.0 . .
O1J C1J H1J2 109.0 . .
C2J C1J H1J2 109.0 . .
H1J1 C1J H1J2 107.8 . .
O2J C2J C1J 108.3(10) . .
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 112.0(13) . .
C2J O2J Sr1 115.8(10) . .
C3J O2J Sr1 127.7(8) . .
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 . .
C1M O1M Sr1 143.5(7) . .
C1M O1M Sr21 116.3(6) . 3_666
O1M C1M C2M 113.8(10) . .
O1M C1M H1M1 108.8 . .
C2M C1M H1M1 108.8 . .
O1M C1M H1M2 108.8 . .
C2M C1M H1M2 108.8 . .
H1M1 C1M H1M2 107.7 . .
O2M C2M C1M 107.5(9) . .
O2M C2M H2M1 110.2 . .
C1M C2M H2M1 110.2 . .
O2M C2M H2M2 110.2 . .
C1M C2M H2M2 110.2 . .
H2M1 C2M H2M2 108.5 . .
C2M O2M C3M 112.4(9) . .
C2M O2M Sr21 113.6(7) . 3_666
C3M O2M Sr21 127.9(7) . 3_666
O2M C3M H3M1 109.5 . .
O2M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
O2M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C1I O1I Hf1 130.8(15) . .
C1I O1I Sr22 111.6(13) . .
C1I O1I Sr1 120.1(13) . .
O1I C1I C2I1 118.1(16) . .
O1I C1I H1I1 107.8 . .
C2I1 C1I H1I1 107.8 . .
O1I C1I H1I2 107.8 . .
C2I1 C1I H1I2 107.8 . .
H1I1 C1I H1I2 107.1 . .
O2I1 C2I1 C1I 118.1(18) . .
O2I1 C2I1 H2I1 107.8 . .
C1I C2I1 H2I1 107.8 . .
O2I1 C2I1 H2I2 107.8 . .
C1I C2I1 H2I2 107.8 . .
H2I1 C2I1 H2I2 107.1 . .
C2I1 O2I1 C3I1 117(2) . .
C2I1 O2I1 Sr1 116.1(17) . .
C3I1 O2I1 Sr1 122(2) . .
O2I1 C3I1 H3I1 109.5 . .
O2I1 C3I1 H3I2 109.5 . .
H3I1 C3I1 H3I2 109.5 . .
O2I1 C3I1 H3I3 109.5 . .
H3I1 C3I1 H3I3 109.5 . .
H3I2 C3I1 H3I3 109.5 . .
C3I2 O2I2 C2I2 114(2) . .
C3I2 O2I2 Sr1 120(2) . .
C2I2 O2I2 Sr1 109.8(15) . .
O2I2 C2I2 H2I3 109.9 . .
O2I2 C2I2 H2I4 107.4 . .
H2I3 C2I2 H2I4 107.2 . .
O2I2 C3I2 H3I4 108.5 . .
O2I2 C3I2 H3I5 108.9 . .
H3I4 C3I2 H3I5 109.5 . .
O2I2 C3I2 H3I6 111.0 . .
H3I4 C3I2 H3I6 109.5 . .
H3I5 C3I2 H3I6 109.5 . .
C1N O1N Hf1 127.3(12) . .
C1N O1N Sr21 124.0(14) . .
C1N O1N Sr1 100.1(7) . .
C2N C1N O1N 120.9(11) . .
C2N C1N H1N1 107.1 . .
O1N C1N H1N1 107.1 . .
C2N C1N H1N2 107.1 . .
O1N C1N H1N2 107.1 . .
H1N1 C1N H1N2 106.8 . .
O2N C2N C1N 109.7(9) . .
O2N C2N H2N1 109.7 . .
C1N C2N H2N1 109.7 . .
O2N C2N H2N2 109.7 . .
C1N C2N H2N2 109.7 . .
H2N1 C2N H2N2 108.2 . .
C2N O2N C3N 114.4(11) . .
C2N O2N Sr1 114.3(7) . .
C3N O2N Sr1 123.9(9) . .
O2N C3N H3N1 109.5 . .
O2N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
O2N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
C1K O1K Hf1 122.8(13) . .
C1K O1K Sr1 138.7(12) . .
C1K O1K Sr22 105.0(10) . .
O1K C1K C2K 124.5(10) . .
O1K C1K H1K1 106.2 . .
C2K C1K H1K1 106.2 . .
O1K C1K H1K2 106.2 . .
C2K C1K H1K2 106.2 . .
H1K1 C1K H1K2 106.4 . .
O2K C2K C1K 108.7(9) . .
O2K C2K H2K1 110.0 . .
C1K C2K H2K1 110.0 . .
O2K C2K H2K2 110.0 . .
C1K C2K H2K2 110.0 . .
H2K1 C2K H2K2 108.3 . .
C3K O2K C2K 113.1(10) . .
C3K O2K Sr22 123.2(9) . .
C2K O2K Sr22 114.1(7) . .
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 . .
C7O C1O C2O 126.1(13) . .
C7O C1O C6O 113.9(13) . .
C2O C1O C6O 120.0 . .
C1O C2O C3O 120.0 . .
C1O C2O H2O 120.0 . .
C3O C2O H2O 120.0 . .
C2O C3O C4O 120.0 . .
C2O C3O H3O 120.0 . .
C4O C3O H3O 120.0 . .
C5O C4O C3O 120.0 . .
C5O C4O H4O 120.0 . .
C3O C4O H4O 120.0 . .
C6O C5O C4O 120.0 . .
C6O C5O H5O 120.0 . .
C4O C5O H5O 120.0 . .
C5O C6O C1O 120.0 . .
C5O C6O H6O 120.0 . .
C1O C6O H6O 120.0 . .
C1O C7O H7O1 109.5 . .
C1O C7O H7O2 109.5 . .
H7O1 C7O H7O2 109.5 . .
C1O C7O H7O3 109.5 . .
H7O1 C7O H7O3 109.5 . .
H7O2 C7O H7O3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 O1 2.007(3) .
Hf1 O2 2.008(4) .
Hf1 O1G 2.047(3) .
Hf1 O1H 2.08(17) .
Hf1 O3H 2.08(17) .
Hf1 O1I 2.177(16) .
Hf1 O1K 2.20(2) .
Hf1 O1L 2.08(3) .
Hf1 O1N 2.09(2) .
Sr1 O3 2.501(8) 3_666
Sr1 O4 2.477(6) 3_666
Sr1 O1G 2.653(3) .
Sr1 O2G 2.684(4) .
Sr1 O1I 2.62(2) .
Sr1 O1J 2.508(7) .
Sr1 O1K 2.550(18) .
Sr1 O1L 2.53(3) .
Sr1 O1M 2.342(6) .
Sr1 O1N 2.715(17) .
Sr1 O2N 2.582(14) .
Sr1 O2I2 2.67(2) .
Sr21 O3 2.202(6) .
Sr21 O3 2.795(6) 3_666
Sr21 O4 2.475(7) .
Sr21 O1H 2.8(2) .
Sr21 O2H 2.668(9) .
Sr21 O1L 2.80(4) .
Sr21 O2L 3.144(7) .
Sr21 O1M 2.466(7) 3_666
Sr21 O2M 2.651(9) 3_666
Sr21 O1N 2.374(17) .
Sr22 O3 2.557(7) .
Sr22 O3H 2.5(2) .
Sr22 O4H 2.758(10) .
Sr22 O1I 2.49(3) .
Sr22 O1J 2.253(6) 3_666
Sr22 O1K 2.812(17) .
Sr22 O2K 2.634(10) .
O3 H3 0.8400 .
O4 H4 0.8400 .
O1 Si1 1.593(3) .
Si1 C1C 1.872(5) .
Si1 C1B 1.879(5) .
Si1 C1A 1.886(5) .
C1A C6A 1.397(7) .
C1A C2A 1.402(7) .
C2A C3A 1.387(8) .
C2A H2A 0.9500 .
C3A C4A 1.375(9) .
C3A H3A 0.9500 .
C4A C5A 1.385(9) .
C4A H4A 0.9500 .
C5A C6A 1.386(8) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.385(7) .
C1B C2B 1.392(7) .
C2B C3B 1.385(8) .
C2B H2B 0.9500 .
C3B C4B 1.366(9) .
C3B H3B 0.9500 .
C4B C5B 1.383(8) .
C4B H4B 0.9500 .
C5B C6B 1.387(7) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.399(7) .
C1C C2C 1.404(8) .
C2C C3C 1.405(8) .
C2C H2C 0.9500 .
C3C C4C 1.363(9) .
C3C H3C 0.9500 .
C4C C5C 1.387(10) .
C4C H4C 0.9500 .
C5C C6C 1.385(8) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.605(4) .
Si2 C1D1 1.846(14) .
Si2 C1E 1.869(6) .
Si2 C1F 1.889(4) .
C1D1 C2D1 1.360(19) .
C1D1 C6D1 1.425(18) .
C2D1 C3D1 1.426(17) .
C2D1 H2D1 0.9500 .
C3D1 C4D1 1.366(18) .
C3D1 H3D1 0.9500 .
C4D1 C5D1 1.34(2) .
C4D1 H4D1 0.9500 .
C5D1 C6D1 1.422(17) .
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 1.392(8) .
C1E C2E 1.412(8) .
C2E C3E 1.394(9) .
C2E H2E 0.9500 .
C3E C4E 1.382(10) .
C3E H3E 0.9500 .
C4E C5E 1.362(10) .
C4E H4E 0.9500 .
C5E C6E 1.395(8) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.3900 .
C1F C6F 1.3900 .
C2F C3F 1.3900 .
C2F H2F 0.9500 .
C3F C4F 1.3900 .
C3F H3F 0.9500 .
C4F C5F 1.3900 .
C4F H4F 0.9500 .
C5F C6F 1.3900 .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.368(6) .
C1G C2G 1.500(8) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G 1.429(7) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G 1.424(6) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
O1H C1H 1.28(18) .
C1H C2H 1.532(17) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.412(15) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.410(14) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O3H C4H 1.51(19) .
C4H C5H 1.516(16) .
C4H H4H1 0.9900 .
C4H H4H2 0.9900 .
C5H O4H 1.425(14) .
C5H H5H1 0.9900 .
C5H H5H2 0.9900 .
O4H C6H 1.405(14) .
C6H H6H1 0.9800 .
C6H H6H2 0.9800 .
C6H H6H3 0.9800 .
O1L C1L 1.45(4) .
C1L C2L 1.578(19) .
C1L H1L1 0.9900 .
C1L H1L2 0.9900 .
C2L O2L 1.446(11) .
C2L H2L1 0.9900 .
C2L H2L2 0.9900 .
O2L C3L 1.395(13) .
C3L H3L1 0.9800 .
C3L H3L2 0.9800 .
C3L H3L3 0.9800 .
O1J C1J 1.373(12) .
C1J C2J 1.492(15) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C2J O2J 1.407(19) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.452(17) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
O1M C1M 1.381(13) .
C1M C2M 1.512(16) .
C1M H1M1 0.9900 .
C1M H1M2 0.9900 .
C2M O2M 1.422(13) .
C2M H2M1 0.9900 .
C2M H2M2 0.9900 .
O2M C3M 1.425(14) .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
O1I C1I 1.36(3) .
C1I C2I1 1.411(16) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I1 O2I1 1.32(3) .
C2I1 H2I1 0.9900 .
C2I1 H2I2 0.9900 .
O2I1 C3I1 1.51(4) .
C3I1 H3I1 0.9800 .
C3I1 H3I2 0.9800 .
C3I1 H3I3 0.9800 .
O2I2 C3I2 1.43(3) .
O2I2 C2I2 1.50(4) .
C2I2 H2I3 0.9899 .
C2I2 H2I4 0.9898 .
C3I2 H3I4 0.9799 .
C3I2 H3I5 0.9799 .
C3I2 H3I6 0.9800 .
O1N C1N 1.56(2) .
C1N C2N 1.482(15) .
C1N H1N1 0.9900 .
C1N H1N2 0.9900 .
C2N O2N 1.417(15) .
C2N H2N1 0.9900 .
C2N H2N2 0.9900 .
O2N C3N 1.422(14) .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
O1K C1K 1.36(2) .
C1K C2K 1.511(14) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C2K O2K 1.441(16) .
C2K H2K1 0.9900 .
C2K H2K2 0.9900 .
O2K C3K 1.405(17) .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
C1O C7O 1.27(2) .
C1O C2O 1.3900 .
C1O C6O 1.3900 .
C2O C3O 1.3900 .
C2O H2O 0.9500 .
C3O C4O 1.3900 .
C3O H3O 0.9500 .
C4O C5O 1.3900 .
C4O H4O 0.9500 .
C5O C6O 1.3900 .
C5O H5O 0.9500 .
C6O H6O 0.9500 .
C7O H7O1 0.9800 .
C7O H7O2 0.9800 .
C7O H7O3 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
C3G H3G2 O2I2 0.98 2.59 3.07(2) 110.0 .
C3H H3H1 O4 0.98 1.88 2.622(14) 130.4 .
C3I1 H3I2 O2K 0.98 2.59 3.29(4) 127.9 3_666
C3H H3H1 O4 0.98 1.88 2.622(14) 130.4 .
