#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:28:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048770.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_7048770
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 H120 Ca2 Hf2 O22 Si4, 2(C7 H8), 2(H2 O)'
_chemical_formula_sum            'C110 H140 Ca2 Hf2 O24 Si4'
_chemical_formula_weight         2395.71
_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   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                100.03(2)
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                112.84(3)
_cell_formula_units_Z            1
_cell_length_a                   11.394(4)
_cell_length_b                   14.120(4)
_cell_length_c                   19.167(5)
_cell_measurement_reflns_used    8935
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.6772
_cell_measurement_theta_min      2.8702
_cell_volume                     2656.4(17)
_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 0.979
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17022
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.876
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.673
_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    1.498
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         3.660
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9682
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0494
_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)+(0.0615P)²+8.9206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8831
_reflns_number_total             9682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           8x2C7H8x2H2O
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_database_code               7048770
_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   0.603
_shelx_estimated_absorpt_t_max   0.766
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
Hf1 Hf 0.54713(2) 0.12709(2) 0.66227(2) 0.01798(9) Uani 1 1 d . . . . .
Ca1 Ca 0.33249(11) 0.00009(9) 0.46860(6) 0.0188(2) Uani 1 1 d . . . . .
O3 O 0.5578(4) 0.1182(3) 0.5502(2) 0.0178(8) Uani 1 1 d . . . . .
H3 H 0.6042 0.1799 0.5480 0.027 Uiso 1 1 calc R U . . .
O1 O 0.5144(4) 0.0957(3) 0.7556(2) 0.0247(9) Uani 1 1 d . . . . .
Si1 Si 0.51001(16) 0.06620(12) 0.83263(8) 0.0193(3) Uani 1 1 d . . . . .
C1A C 0.4193(6) 0.1292(4) 0.8804(3) 0.0227(12) Uani 1 1 d . . . . .
C2A C 0.4590(7) 0.1719(5) 0.9574(3) 0.0325(15) Uani 1 1 d . . . . .
H2A H 0.5369 0.1713 0.9872 0.039 Uiso 1 1 calc R U . . .
C3A C 0.3891(8) 0.2155(6) 0.9924(4) 0.0429(18) Uani 1 1 d . . . . .
H3A H 0.4183 0.2429 1.0452 0.051 Uiso 1 1 calc R U . . .
C4A C 0.2789(8) 0.2188(5) 0.9505(5) 0.0446(19) Uani 1 1 d . . . . .
H4A H 0.2318 0.2497 0.9742 0.054 Uiso 1 1 calc R U . . .
C5A C 0.2349(7) 0.1776(6) 0.8741(5) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.1572 0.1793 0.8450 0.066 Uiso 1 1 calc R U . . .
C6A C 0.3052(7) 0.1331(5) 0.8395(4) 0.0418(18) Uani 1 1 d . . . . .
H6A H 0.2743 0.1047 0.7867 0.050 Uiso 1 1 calc R U . . .
C1B C 0.4199(6) -0.0821(5) 0.8159(3) 0.0257(13) Uani 1 1 d . . . . .
C2B C 0.3551(7) -0.1255(5) 0.8637(4) 0.0380(16) Uani 1 1 d . . . . .
H2B H 0.3497 -0.0790 0.9039 0.046 Uiso 1 1 calc R U . . .
C3B C 0.2972(8) -0.2354(6) 0.8548(4) 0.048(2) Uani 1 1 d . . . . .
H3B H 0.2564 -0.2625 0.8899 0.057 Uiso 1 1 calc R U . . .
C4B C 0.2988(8) -0.3041(6) 0.7965(5) 0.056(2) Uani 1 1 d . . . . .
H4B H 0.2625 -0.3788 0.7915 0.067 Uiso 1 1 calc R U . . .
C5B C 0.3545(9) -0.2634(6) 0.7442(6) 0.066(3) Uani 1 1 d . . . . .
H5B H 0.3506 -0.3110 0.7012 0.079 Uiso 1 1 calc R U . . .
C6B C 0.4160(8) -0.1528(5) 0.7547(5) 0.052(2) Uani 1 1 d . . . . .
H6B H 0.4558 -0.1258 0.7192 0.062 Uiso 1 1 calc R U . . .
C1C C 0.6833(6) 0.1152(5) 0.8987(3) 0.0221(12) Uani 1 1 d . . . . .
C2C C 0.7935(6) 0.2009(5) 0.8942(4) 0.0286(14) Uani 1 1 d . . . . .
H2C H 0.7815 0.2331 0.8553 0.034 Uiso 1 1 calc R U . . .
C3C C 0.9192(7) 0.2396(5) 0.9449(4) 0.0326(15) Uani 1 1 d . . . . .
H3C H 0.9924 0.2983 0.9409 0.039 Uiso 1 1 calc R U . . .
C4C C 0.9397(7) 0.1935(6) 1.0016(4) 0.0387(16) Uani 1 1 d . . . . .
H4C H 1.0263 0.2205 1.0368 0.046 Uiso 1 1 calc R U . . .
C5C C 0.8328(7) 0.1083(7) 1.0060(4) 0.0454(19) Uani 1 1 d . . . . .
H5C H 0.8461 0.0758 1.0446 0.054 Uiso 1 1 calc R U . . .
C6C C 0.7053(7) 0.0684(6) 0.9551(4) 0.0349(15) Uani 1 1 d . . . . .
H6C H 0.6330 0.0089 0.9590 0.042 Uiso 1 1 calc R U . . .
O2 O 0.7200(4) 0.2650(3) 0.7151(2) 0.0216(8) Uani 1 1 d . . . . .
Si2 Si 0.80505(16) 0.39186(12) 0.75472(8) 0.0210(3) Uani 1 1 d . . . . .
C1D C 0.8289(6) 0.4624(4) 0.6801(3) 0.0265(13) Uani 1 1 d . . . . .
C2D C 0.7192(8) 0.4525(5) 0.6267(4) 0.0375(16) Uani 1 1 d . . . . .
H2D H 0.6323 0.4128 0.6296 0.045 Uiso 1 1 calc R U . . .
C3D C 0.7305(9) 0.4981(5) 0.5686(4) 0.046(2) Uani 1 1 d . . . . .
H3D H 0.6522 0.4903 0.5332 0.055 Uiso 1 1 calc R U . . .
C4D C 0.8541(10) 0.5545(6) 0.5621(4) 0.060(3) Uani 1 1 d . . . . .
H4D H 0.8625 0.5852 0.5221 0.072 Uiso 1 1 calc R U . . .
C5D C 0.9662(10) 0.5657(7) 0.6150(5) 0.072(3) Uani 1 1 d . . . . .
H5D H 1.0528 0.6044 0.6113 0.086 Uiso 1 1 calc R U . . .
C6D C 0.9530(9) 0.5204(6) 0.6739(5) 0.053(2) Uani 1 1 d . . . . .
H6D H 1.0313 0.5300 0.7103 0.063 Uiso 1 1 calc R U . . .
C1E C 0.7163(6) 0.4445(5) 0.8113(3) 0.0267(13) Uani 1 1 d . . . . .
C2E C 0.6286(7) 0.3801(5) 0.8422(4) 0.0342(15) Uani 1 1 d . . . . .
H2E H 0.6112 0.3068 0.8332 0.041 Uiso 1 1 calc R U . . .
C3E C 0.5657(7) 0.4184(5) 0.8855(4) 0.0373(16) Uani 1 1 d . . . . .
H3E H 0.5052 0.3719 0.9054 0.045 Uiso 1 1 calc R U . . .
C4E C 0.5915(7) 0.5256(5) 0.8998(4) 0.0351(15) Uani 1 1 d . . . . .
H4E H 0.5469 0.5523 0.9285 0.042 Uiso 1 1 calc R U . . .
C5E C 0.6818(7) 0.5932(5) 0.8722(4) 0.0372(16) Uani 1 1 d . . . . .
H5E H 0.7019 0.6671 0.8834 0.045 Uiso 1 1 calc R U . . .
C6E C 0.7430(7) 0.5534(5) 0.8283(4) 0.0318(15) Uani 1 1 d . . . . .
H6E H 0.8044 0.6005 0.8091 0.038 Uiso 1 1 calc R U . . .
C1F C 0.9748(6) 0.4283(5) 0.8206(3) 0.0246(13) Uani 1 1 d . . . . .
C2F C 1.0214(6) 0.4987(5) 0.8919(3) 0.0300(14) Uani 1 1 d . . . . .
H2F H 0.9652 0.5265 0.9081 0.036 Uiso 1 1 calc R U . . .
C3F C 1.1498(7) 0.5292(6) 0.9400(4) 0.0397(17) Uani 1 1 d . . . . .
H3F H 1.1805 0.5784 0.9881 0.048 Uiso 1 1 calc R U . . .
C4F C 1.2305(7) 0.4887(6) 0.9179(4) 0.0426(18) Uani 1 1 d . . . . .
H4F H 1.3167 0.5080 0.9511 0.051 Uiso 1 1 calc R U . . .
C5F C 1.1875(7) 0.4195(6) 0.8474(4) 0.0384(16) Uani 1 1 d . . . . .
H5F H 1.2446 0.3917 0.8321 0.046 Uiso 1 1 calc R U . . .
C6F C 1.0613(6) 0.3901(5) 0.7987(4) 0.0304(14) Uani 1 1 d . . . . .
H6F H 1.0334 0.3434 0.7500 0.036 Uiso 1 1 calc R U . . .
O1G O 0.4353(4) 0.2139(3) 0.6508(2) 0.0276(9) Uani 1 1 d . . . . .
C1G C 0.3703(9) 0.2524(6) 0.6949(5) 0.061(2) Uani 1 1 d D . . . .
H1G1 H 0.3972 0.2452 0.7456 0.073 Uiso 0.6 1 calc R U P A 1
H1G2 H 0.2719 0.2094 0.6727 0.073 Uiso 0.6 1 calc R U P A 1
H1G3 H 0.4094 0.2521 0.7463 0.073 Uiso 0.4 1 calc R U P B 2
H1G4 H 0.2757 0.1975 0.6775 0.073 Uiso 0.4 1 calc R U P B 2
C2G C 0.4077(14) 0.3699(9) 0.6995(8) 0.061(2) Uani 0.6 1 d D . P C 1
H2G1 H 0.3884 0.4032 0.7427 0.073 Uiso 0.6 1 calc R U P C 1
H2G2 H 0.5050 0.4087 0.7071 0.073 Uiso 0.6 1 calc R U P C 1
O2G O 0.3333(12) 0.3787(7) 0.6324(5) 0.072(3) Uani 0.6 1 d D . P C 1
C3G C 0.3882(19) 0.4912(9) 0.6302(10) 0.072(3) Uani 0.6 1 d D . P C 1
H3G1 H 0.3363 0.4959 0.5841 0.107 Uiso 0.6 1 calc R U P C 1
H3G2 H 0.3826 0.5362 0.6733 0.107 Uiso 0.6 1 calc R U P C 1
H3G3 H 0.4822 0.5162 0.6319 0.107 Uiso 0.6 1 calc R U P C 1
C4G C 0.367(2) 0.3610(13) 0.7019(14) 0.061(2) Uani 0.4 1 d D . P C 2
H4G1 H 0.4069 0.3941 0.7566 0.073 Uiso 0.4 1 calc R U P C 2
H4G2 H 0.4392 0.3973 0.6816 0.073 Uiso 0.4 1 calc R U P C 2
O3G O 0.2806(17) 0.4153(12) 0.6837(8) 0.072(3) Uani 0.4 1 d D . P C 2
C5G C 0.332(3) 0.4884(15) 0.6430(12) 0.072(3) Uani 0.4 1 d D . P C 2
H5G1 H 0.2735 0.5232 0.6316 0.107 Uiso 0.4 1 calc R U P C 2
H5G2 H 0.4226 0.5429 0.6730 0.107 Uiso 0.4 1 calc R U P C 2
H5G3 H 0.3349 0.4493 0.5964 0.107 Uiso 0.4 1 calc R U P C 2
O1W O 0.2709(8) 0.3582(7) 0.6882(5) 0.0425(17) Uani 0.6 1 d . . P D 3
H1W1 H 0.3013 0.3920 0.7350 0.064 Uiso 0.6 1 d R U P D 3
H2W1 H 0.2886 0.3517 0.6463 0.064 Uiso 0.6 1 d R U P D 3
O2W O 0.4444(13) 0.5205(11) 0.6190(8) 0.0425(17) Uani 0.4 1 d . . P E 3
H1W2 H 0.5018 0.5203 0.5966 0.064 Uiso 0.4 1 d R U P E 3
H2W2 H 0.5140 0.5583 0.6574 0.064 Uiso 0.4 1 d R U P E 3
O1H O 0.3695(4) -0.0080(3) 0.5953(2) 0.0214(8) Uani 1 1 d . . . . .
C1H C 0.2486(6) -0.0626(5) 0.6095(3) 0.0280(14) Uani 1 1 d . . . . .
H1H1 H 0.1929 -0.0239 0.6023 0.034 Uiso 1 1 calc R U . . .
H1H2 H 0.2680 -0.0653 0.6618 0.034 Uiso 1 1 calc R U . . .
C2H C 0.1738(6) -0.1746(5) 0.5574(3) 0.0276(13) Uani 1 1 d . . . . .
H2H1 H 0.2223 -0.2175 0.5696 0.033 Uiso 1 1 calc R U . . .
H2H2 H 0.0831 -0.2101 0.5619 0.033 Uiso 1 1 calc R U . . .
O2H O 0.1647(4) -0.1661(3) 0.4830(2) 0.0257(9) Uani 1 1 d . . . . .
C3H C 0.1009(7) -0.2685(5) 0.4291(4) 0.0378(16) Uani 1 1 d . . . . .
H3H1 H 0.0966 -0.2594 0.3792 0.057 Uiso 1 1 calc R U . . .
H3H2 H 0.1524 -0.3088 0.4402 0.057 Uiso 1 1 calc R U . . .
H3H3 H 0.0099 -0.3079 0.4309 0.057 Uiso 1 1 calc R U . . .
O1I O 0.2383(5) 0.1121(4) 0.5255(2) 0.0326(10) Uani 1 1 d . . . . .
H1I H 0.2972 0.1480 0.5686 0.039 Uiso 1 1 d R U . . .
C1I C 0.2196(8) 0.1854(6) 0.4873(4) 0.0386(16) Uani 1 1 d . . . . .
H1I1 H 0.1932 0.2332 0.5177 0.046 Uiso 1 1 calc R U . . .
H1I2 H 0.1468 0.1455 0.4392 0.046 Uiso 1 1 calc R U . . .
C2I C 0.3477(8) 0.2515(5) 0.4734(4) 0.0381(17) Uani 1 1 d . . . . .
H2I1 H 0.3324 0.2958 0.4410 0.046 Uiso 1 1 calc R U . . .
H2I2 H 0.4178 0.2998 0.5211 0.046 Uiso 1 1 calc R U . . .
O2I O 0.3881(5) 0.1773(3) 0.4377(2) 0.0308(10) Uani 1 1 d . . . . .
C3I C 0.5041(7) 0.2272(6) 0.4170(4) 0.0389(16) Uani 1 1 d . . . . .
H3I1 H 0.5266 0.1723 0.3929 0.058 Uiso 1 1 calc R U . . .
H3I2 H 0.4869 0.2670 0.3822 0.058 Uiso 1 1 calc R U . . .
H3I3 H 0.5792 0.2767 0.4616 0.058 Uiso 1 1 calc R U . . .
O1J O 0.6501(4) 0.0355(3) 0.6530(2) 0.0232(9) Uani 1 1 d . . . . .
C1J C 0.7400(7) 0.0182(5) 0.7076(3) 0.0296(15) Uani 1 1 d . . . . .
H1J1 H 0.7143 -0.0595 0.6975 0.036 Uiso 1 1 calc R U . . .
H1J2 H 0.7350 0.0446 0.7577 0.036 Uiso 1 1 calc R U . . .
C2J C 0.8789(7) 0.0757(5) 0.7059(4) 0.0369(16) Uani 1 1 d . . . . .
H2J1 H 0.9106 0.1542 0.7242 0.044 Uiso 1 1 calc R U . . .
H2J2 H 0.9399 0.0556 0.7385 0.044 Uiso 1 1 calc R U . . .
O2J O 0.8782(4) 0.0464(4) 0.6303(2) 0.0312(10) Uani 1 1 d . . . . .
C3J C 1.0120(7) 0.0889(8) 0.6234(5) 0.055(2) Uani 1 1 d . . . . .
H3J1 H 1.0566 0.1671 0.6446 0.083 Uiso 1 1 calc R U . . .
H3J2 H 1.0059 0.0707 0.5706 0.083 Uiso 1 1 calc R U . . .
H3J3 H 1.0640 0.0577 0.6504 0.083 Uiso 1 1 calc R U . . .
C1K C 0.9262(10) 0.8331(7) 0.7646(5) 0.058(2) Uani 1 1 d . . . . .
C2K C 0.9574(11) 0.9122(8) 0.8265(5) 0.064(3) Uani 1 1 d . . . . .
H2K H 1.0489 0.9634 0.8479 0.076 Uiso 1 1 calc R U . . .
C3K C 0.8737(9) 0.9248(7) 0.8598(5) 0.054(2) Uani 1 1 d . . . . .
H3K H 0.9051 0.9829 0.9034 0.065 Uiso 1 1 calc R U . . .
C4K C 0.7409(10) 0.8540(7) 0.8317(5) 0.055(2) Uani 1 1 d . . . . .
H4K H 0.6784 0.8626 0.8547 0.066 Uiso 1 1 calc R U . . .
C5K C 0.6992(9) 0.7690(7) 0.7684(5) 0.053(2) Uani 1 1 d . . . . .
H5K H 0.6075 0.7180 0.7481 0.064 Uiso 1 1 calc R U . . .
C6K C 0.7912(9) 0.7591(6) 0.7355(5) 0.050(2) Uani 1 1 d . . . . .
H6K H 0.7624 0.7011 0.6922 0.060 Uiso 1 1 calc R U . . .
C7K C 1.0185(12) 0.8229(10) 0.7249(7) 0.087(3) Uani 1 1 d . . . . .
H7K1 H 1.0199 0.8623 0.6875 0.131 Uiso 1 1 calc R U . . .
H7K2 H 0.9887 0.7470 0.7000 0.131 Uiso 1 1 calc R U . . .
H7K3 H 1.1089 0.8525 0.7604 0.131 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'
Ca Ca 0.2262 0.3064 '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 O2 95.37(16) . .
O1 Hf1 O3 165.75(14) . .
O1 Hf1 O1G 95.88(16) . .
O1 Hf1 O1H 91.96(16) . .
O1 Hf1 O1J 93.44(16) . .
O2 Hf1 O3 96.87(15) . .
O2 Hf1 O1G 91.14(16) . .
O2 Hf1 O1H 172.42(14) . .
O2 Hf1 O1J 92.44(16) . .
O1G Hf1 O3 91.16(15) . .
O1G Hf1 O1H 86.20(17) . .
O1H Hf1 O3 76.11(14) . .
O1J Hf1 O3 78.79(14) . .
O1J Hf1 O1G 169.66(15) . .
O1J Hf1 O1H 89.03(16) . .
O3 Ca1 O3 79.88(13) . 2_656
O3 Ca1 O2H 128.64(14) . .
O3 Ca1 O2H 80.30(14) 2_656 .
O3 Ca1 O1I 92.74(14) . .
O3 Ca1 O2I 75.14(14) . .
O3 Ca1 O2I 127.08(14) 2_656 .
O3 Ca1 O2J 154.51(15) . 2_656
O3 Ca1 O2J 116.43(14) 2_656 2_656
O1H Ca1 O3 66.04(13) . .
O1H Ca1 O3 87.67(13) . 2_656
O1H Ca1 O2H 66.25(13) . .
O1H Ca1 O1I 75.05(14) . .
O1H Ca1 O2I 121.45(14) . .
O1H Ca1 O2J 130.32(15) . 2_656
O2H Ca1 O2I 149.50(15) . .
O1I Ca1 O3 162.71(14) . 2_656
O1I Ca1 O2H 92.56(15) . .
O1I Ca1 O2I 64.61(15) . .
O1I Ca1 O2J 76.29(15) . 2_656
O1J Ca1 O3 67.44(13) 2_656 2_656
O1J Ca1 O3 105.79(14) 2_656 .
O1J Ca1 O1H 155.03(14) 2_656 .
O1J Ca1 O2H 109.27(14) 2_656 .
O1J Ca1 O1I 129.83(15) 2_656 .
O1J Ca1 O2I 75.64(14) 2_656 .
O1J Ca1 O2J 67.07(15) 2_656 2_656
O2J Ca1 O2H 75.50(15) 2_656 .
O2J Ca1 O2I 79.37(15) 2_656 .
Hf1 O3 Ca1 105.46(15) . .
Hf1 O3 Ca1 103.41(14) . 2_656
Hf1 O1H Ca1 108.08(16) . .
Hf1 O1J Ca1 110.16(16) . 2_656
Ca1 O3 Ca1 100.12(13) . 2_656
Hf1 O3 H3 109.5 . .
Ca1 O3 H3 124.6 . .
Ca1 O3 H3 111.6 2_656 .
Si1 O1 Hf1 170.2(3) . .
O1 Si1 C1B 111.2(2) . .
O1 Si1 C1C 111.5(3) . .
C1B Si1 C1C 107.9(3) . .
O1 Si1 C1A 110.6(2) . .
C1B Si1 C1A 107.6(3) . .
C1C Si1 C1A 107.9(3) . .
C6A C1A C2A 116.1(6) . .
C6A C1A Si1 120.9(5) . .
C2A C1A Si1 123.0(5) . .
C3A C2A C1A 122.6(7) . .
C3A C2A H2A 118.7 . .
C1A C2A H2A 118.7 . .
C4A C3A C2A 119.5(7) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C3A C4A C5A 120.4(7) . .
C3A C4A H4A 119.8 . .
C5A C4A H4A 119.8 . .
C4A C5A C6A 119.6(7) . .
C4A C5A H5A 120.2 . .
C6A C5A H5A 120.2 . .
C1A C6A C5A 121.7(7) . .
C1A C6A H6A 119.1 . .
C5A C6A H6A 119.1 . .
C2B C1B C6B 117.3(6) . .
C2B C1B Si1 121.7(5) . .
C6B C1B Si1 120.9(5) . .
C1B C2B C3B 121.9(7) . .
C1B C2B H2B 119.1 . .
C3B C2B H2B 119.1 . .
C4B C3B C2B 120.5(7) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C3B C4B C5B 118.9(7) . .
C3B C4B H4B 120.5 . .
C5B C4B H4B 120.5 . .
C4B C5B C6B 120.3(8) . .
C4B C5B H5B 119.9 . .
C6B C5B H5B 119.9 . .
C1B C6B C5B 120.9(8) . .
C1B C6B H6B 119.6 . .
C5B C6B H6B 119.6 . .
C6C C1C C2C 117.7(6) . .
C6C C1C Si1 120.6(5) . .
C2C C1C Si1 121.6(4) . .
C3C C2C C1C 121.3(6) . .
C3C C2C H2C 119.3 . .
C1C C2C H2C 119.3 . .
C2C C3C C4C 120.5(6) . .
C2C C3C H3C 119.7 . .
C4C C3C H3C 119.7 . .
C5C C4C C3C 118.8(6) . .
C5C C4C H4C 120.6 . .
C3C C4C H4C 120.6 . .
C4C C5C C6C 121.3(7) . .
C4C C5C H5C 119.4 . .
C6C C5C H5C 119.4 . .
C1C C6C C5C 120.4(7) . .
C1C C6C H6C 119.8 . .
C5C C6C H6C 119.8 . .
Si2 O2 Hf1 154.2(3) . .
O2 Si2 C1E 111.4(3) . .
O2 Si2 C1F 112.7(2) . .
C1E Si2 C1F 106.4(3) . .
O2 Si2 C1D 108.6(2) . .
C1E Si2 C1D 109.0(3) . .
C1F Si2 C1D 108.6(3) . .
C2D C1D C6D 117.1(6) . .
C2D C1D Si2 120.0(5) . .
C6D C1D Si2 122.8(5) . .
C1D C2D C3D 122.5(7) . .
C1D C2D H2D 118.8 . .
C3D C2D H2D 118.8 . .
C4D C3D C2D 120.2(7) . .
C4D C3D H3D 119.9 . .
C2D C3D H3D 119.9 . .
C3D C4D C5D 118.6(7) . .
C3D C4D H4D 120.7 . .
C5D C4D H4D 120.7 . .
C4D C5D C6D 120.4(9) . .
C4D C5D H5D 119.8 . .
C6D C5D H5D 119.8 . .
C1D C6D C5D 121.2(8) . .
C1D C6D H6D 119.4 . .
C5D C6D H6D 119.4 . .
C2E C1E C6E 117.0(6) . .
C2E C1E Si2 121.7(4) . .
C6E C1E Si2 121.2(5) . .
C3E C2E C1E 122.3(6) . .
C3E C2E H2E 118.9 . .
C1E C2E H2E 118.9 . .
C2E C3E C4E 119.4(7) . .
C2E C3E H3E 120.3 . .
C4E C3E H3E 120.3 . .
C5E C4E C3E 119.9(6) . .
C5E C4E H4E 120.0 . .
C3E C4E H4E 120.0 . .
C4E C5E C6E 119.9(6) . .
C4E C5E H5E 120.0 . .
C6E C5E H5E 120.0 . .
C5E C6E C1E 121.3(6) . .
C5E C6E H6E 119.3 . .
C1E C6E H6E 119.3 . .
C2F C1F C6F 117.5(6) . .
C2F C1F Si2 121.0(5) . .
C6F C1F Si2 121.4(4) . .
C1F C2F C3F 121.2(6) . .
C1F C2F H2F 119.4 . .
C3F C2F H2F 119.4 . .
C4F C3F C2F 120.1(6) . .
C4F C3F H3F 120.0 . .
C2F C3F H3F 120.0 . .
C3F C4F C5F 120.1(7) . .
C3F C4F H4F 120.0 . .
C5F C4F H4F 120.0 . .
C4F C5F C6F 120.3(7) . .
C4F C5F H5F 119.8 . .
C6F C5F H5F 119.8 . .
C5F C6F C1F 120.8(6) . .
C5F C6F H6F 119.6 . .
C1F C6F H6F 119.6 . .
C1G O1G Hf1 135.1(4) . .
O1G C1G C2G 109.9(9) . .
O1G C1G C4G 124.4(12) . .
O1G C1G H1G1 109.7 . .
C2G C1G H1G1 109.7 . .
O1G C1G H1G2 109.7 . .
C2G C1G H1G2 109.7 . .
H1G1 C1G H1G2 108.2 . .
O1G C1G H1G3 106.2 . .
C4G C1G H1G3 106.2 . .
O1G C1G H1G4 106.2 . .
C4G C1G H1G4 106.2 . .
H1G3 C1G H1G4 106.4 . .
O2G C2G C1G 110.4(9) . .
O2G C2G H2G1 109.6 . .
C1G C2G H2G1 109.6 . .
O2G C2G H2G2 109.6 . .
C1G C2G H2G2 109.6 . .
H2G1 C2G H2G2 108.1 . .
C2G O2G C3G 110.4(10) . .
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 . .
O3G C4G C1G 145.2(18) . .
O3G C4G H4G1 100.6 . .
C1G C4G H4G1 100.6 . .
O3G C4G H4G2 100.6 . .
C1G C4G H4G2 100.6 . .
H4G1 C4G H4G2 104.3 . .
C5G O3G C4G 110.9(12) . .
O3G C5G H5G1 109.5 . .
O3G C5G H5G2 109.5 . .
H5G1 C5G H5G2 109.5 . .
O3G C5G H5G3 109.5 . .
H5G1 C5G H5G3 109.5 . .
H5G2 C5G H5G3 109.5 . .
H1W1 O1W H2W1 145.8 . .
H1W2 O2W H2W2 84.0 . .
C1H O1H Hf1 131.0(3) . .
C1H O1H Ca1 112.1(3) . .
O1H C1H C2H 109.7(5) . .
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 107.2(5) . .
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 111.9(5) . .
C3H O2H Ca1 124.9(4) . .
C2H O2H Ca1 117.6(3) . .
O2H C3H H3H1 109.5 . .
O2H C3H H3H2 109.5 . .
H3H1 C3H H3H2 109.5 . .
O2H C3H H3H3 109.5 . .
H3H1 C3H H3H3 109.5 . .
H3H2 C3H H3H3 109.5 . .
C1I O1I Ca1 115.6(4) . .
C1I O1I H1I 108.6 . .
Ca1 O1I H1I 103.4 . .
O1I C1I C2I 109.9(5) . .
O1I C1I H1I1 109.7 . .
C2I C1I H1I1 109.7 . .
O1I C1I H1I2 109.7 . .
C2I C1I H1I2 109.7 . .
H1I1 C1I H1I2 108.2 . .
O2I C2I C1I 106.5(5) . .
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 113.4(5) . .
C3I O2I Ca1 120.9(4) . .
C2I O2I Ca1 119.2(4) . .
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 Hf1 131.8(3) . .
C1J O1J Ca1 115.2(3) . 2_656
O1J C1J C2J 109.8(5) . .
O1J C1J H1J1 109.7 . .
C2J C1J H1J1 109.7 . .
O1J C1J H1J2 109.7 . .
C2J C1J H1J2 109.7 . .
H1J1 C1J H1J2 108.2 . .
O2J C2J C1J 108.0(5) . .
O2J C2J H2J1 110.1 . .
C1J C2J H2J1 110.1 . .
O2J C2J H2J2 110.1 . .
C1J C2J H2J2 110.1 . .
H2J1 C2J H2J2 108.4 . .
C2J O2J C3J 112.6(6) . .
C2J O2J Ca1 116.5(4) . 2_656
C3J O2J Ca1 126.0(4) . 2_656
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 . .
C2K C1K C6K 115.1(9) . .
C2K C1K C7K 126.0(10) . .
C6K C1K C7K 118.8(9) . .
C3K C2K C1K 126.1(11) . .
C3K C2K H2K 116.9 . .
C1K C2K H2K 116.9 . .
C2K C3K C4K 119.6(9) . .
C2K C3K H3K 120.2 . .
C4K C3K H3K 120.2 . .
C3K C4K C5K 118.5(9) . .
C3K C4K H4K 120.8 . .
C5K C4K H4K 120.8 . .
C6K C5K C4K 119.7(9) . .
C6K C5K H5K 120.2 . .
C4K C5K H5K 120.2 . .
C5K C6K C1K 120.9(8) . .
C5K C6K H6K 119.5 . .
C1K C6K H6K 119.5 . .
C1K C7K H7K1 109.5 . .
C1K C7K H7K2 109.5 . .
H7K1 C7K H7K2 109.5 . .
C1K C7K H7K3 109.5 . .
H7K1 C7K H7K3 109.5 . .
H7K2 C7K H7K3 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 1.994(4) .
Hf1 O2 2.041(4) .
Hf1 O3 2.162(4) .
Hf1 O1G 2.088(4) .
Hf1 O1H 2.097(4) .
Hf1 O1J 2.067(4) .
Ca1 O3 2.417(4) .
Ca1 O3 2.468(4) 2_656
Ca1 O1H 2.402(4) .
Ca1 O1I 2.464(4) .
Ca1 O1J 2.366(4) 2_656
Ca1 O2H 2.492(4) .
Ca1 O2I 2.542(4) .
Ca1 O2J 2.479(4) 2_656
O3 H3 0.8400 .
O1 Si1 1.607(4) .
Si1 C1B 1.870(6) .
Si1 C1C 1.878(6) .
Si1 C1A 1.881(6) .
C1A C6A 1.390(9) .
C1A C2A 1.391(8) .
C2A C3A 1.390(9) .
C2A H2A 0.9500 .
C3A C4A 1.357(11) .
C3A H3A 0.9500 .
C4A C5A 1.376(12) .
C4A H4A 0.9500 .
C5A C6A 1.398(10) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.378(9) .
C1B C6B 1.382(9) .
C2B C3B 1.392(10) .
C2B H2B 0.9500 .
C3B C4B 1.354(12) .
C3B H3B 0.9500 .
C4B C5B 1.390(13) .
C4B H4B 0.9500 .
C5B C6B 1.396(10) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.388(8) .
C1C C2C 1.398(9) .
C2C C3C 1.377(9) .
C2C H2C 0.9500 .
C3C C4C 1.382(10) .
C3C H3C 0.9500 .
C4C C5C 1.372(10) .
C4C H4C 0.9500 .
C5C C6C 1.391(10) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.607(4) .
Si2 C1E 1.880(6) .
Si2 C1F 1.881(6) .
Si2 C1D 1.889(6) .
C1D C2D 1.374(9) .
C1D C6D 1.376(10) .
C2D C3D 1.385(10) .
C2D H2D 0.9500 .
C3D C4D 1.368(12) .
C3D H3D 0.9500 .
C4D C5D 1.380(13) .
C4D H4D 0.9500 .
C5D C6D 1.399(11) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C2E 1.384(9) .
C1E C6E 1.408(8) .
C2E C3E 1.379(9) .
C2E H2E 0.9500 .
C3E C4E 1.388(9) .
C3E H3E 0.9500 .
C4E C5E 1.378(10) .
C4E H4E 0.9500 .
C5E C6E 1.381(9) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.392(8) .
C1F C6F 1.397(9) .
C2F C3F 1.400(9) .
C2F H2F 0.9500 .
C3F C4F 1.359(11) .
C3F H3F 0.9500 .
C4F C5F 1.379(10) .
C4F H4F 0.9500 .
C5F C6F 1.389(9) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.409(9) .
C1G C2G 1.524(9) .
C1G C4G 1.533(9) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C1G H1G3 0.9900 .
C1G H1G4 0.9900 .
C2G O2G 1.432(9) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G 1.477(9) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
C4G O3G 1.483(9) .
C4G H4G1 0.9900 .
C4G H4G2 0.9900 .
O3G C5G 1.423(10) .
C5G H5G1 0.9800 .
C5G H5G2 0.9800 .
C5G H5G3 0.9800 .
O1W H1W1 0.8601 .
O1W H2W1 0.8680 .
O2W H1W2 0.8579 .
O2W H2W2 0.8588 .
O1H C1H 1.407(7) .
C1H C2H 1.502(8) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.438(7) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.422(7) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O1I C1I 1.421(8) .
O1I H1I 0.8601 .
C1I C2I 1.507(10) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.428(7) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.416(8) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J C1J 1.420(7) .
O1J Ca1 2.366(4) 2_656
C1J C2J 1.483(10) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C2J O2J 1.435(8) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.451(8) .
O2J Ca1 2.479(4) 2_656
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
C1K C2K 1.353(12) .
C1K C6K 1.394(12) .
C1K C7K 1.461(13) .
C2K C3K 1.306(13) .
C2K H2K 0.9500 .
C3K C4K 1.365(13) .
C3K H3K 0.9500 .
C4K C5K 1.391(12) .
C4K H4K 0.9500 .
C5K C6K 1.375(12) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C7K H7K1 0.9800 .
C7K H7K2 0.9800 .
C7K H7K3 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
O1I H1I O1G 0.86 1.76 2.611(6) 170.4
C1I H1I1 O2G 0.99 2.44 3.147(11) 127.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Si1 C1A C6A 39.5(6) . .
C1B Si1 C1A C6A -82.1(6) . .
C1C Si1 C1A C6A 161.7(5) . .
O1 Si1 C1A C2A -142.1(5) . .
C1B Si1 C1A C2A 96.3(5) . .
C1C Si1 C1A C2A -19.9(6) . .
C6A C1A C2A C3A 0.4(10) . .
Si1 C1A C2A C3A -178.1(5) . .
C1A C2A C3A C4A -1.1(11) . .
C2A C3A C4A C5A 1.2(11) . .
C3A C4A C5A C6A -0.6(12) . .
C2A C1A C6A C5A 0.1(10) . .
Si1 C1A C6A C5A 178.7(6) . .
C4A C5A C6A C1A 0.0(12) . .
O1 Si1 C1B C2B -152.8(5) . .
C1C Si1 C1B C2B 84.6(6) . .
C1A Si1 C1B C2B -31.6(6) . .
O1 Si1 C1B C6B 27.2(7) . .
C1C Si1 C1B C6B -95.4(6) . .
C1A Si1 C1B C6B 148.4(6) . .
C6B C1B C2B C3B 5.3(11) . .
Si1 C1B C2B C3B -174.7(6) . .
C1B C2B C3B C4B -2.5(12) . .
C2B C3B C4B C5B -2.5(13) . .
C3B C4B C5B C6B 4.5(14) . .
C2B C1B C6B C5B -3.2(12) . .
Si1 C1B C6B C5B 176.8(7) . .
C4B C5B C6B C1B -1.6(14) . .
O1 Si1 C1C C6C -157.3(5) . .
C1B Si1 C1C C6C -35.0(6) . .
C1A Si1 C1C C6C 81.1(5) . .
O1 Si1 C1C C2C 24.2(5) . .
C1B Si1 C1C C2C 146.6(5) . .
C1A Si1 C1C C2C -97.4(5) . .
C6C C1C C2C C3C -1.6(9) . .
Si1 C1C C2C C3C 176.9(5) . .
C1C C2C C3C C4C 0.6(10) . .
C2C C3C C4C C5C 0.4(11) . .
C3C C4C C5C C6C -0.4(11) . .
C2C C1C C6C C5C 1.5(10) . .
Si1 C1C C6C C5C -177.0(5) . .
C4C C5C C6C C1C -0.6(11) . .
Hf1 O2 Si2 C1E 36.6(6) . .
Hf1 O2 Si2 C1F 156.2(5) . .
Hf1 O2 Si2 C1D -83.4(6) . .
O2 Si2 C1D C2D 59.9(5) . .
C1E Si2 C1D C2D -61.6(6) . .
C1F Si2 C1D C2D -177.2(5) . .
O2 Si2 C1D C6D -116.8(6) . .
C1E Si2 C1D C6D 121.7(6) . .
C1F Si2 C1D C6D 6.1(7) . .
C6D C1D C2D C3D 0.0(10) . .
Si2 C1D C2D C3D -176.9(5) . .
C1D C2D C3D C4D 0.9(11) . .
C2D C3D C4D C5D -0.9(13) . .
C3D C4D C5D C6D -0.1(15) . .
C2D C1D C6D C5D -1.0(12) . .
Si2 C1D C6D C5D 175.8(7) . .
C4D C5D C6D C1D 1.1(15) . .
O2 Si2 C1E C2E 27.5(6) . .
C1F Si2 C1E C2E -95.7(6) . .
C1D Si2 C1E C2E 147.3(5) . .
O2 Si2 C1E C6E -156.7(5) . .
C1F Si2 C1E C6E 80.1(6) . .
C1D Si2 C1E C6E -36.9(6) . .
C6E C1E C2E C3E 2.3(10) . .
Si2 C1E C2E C3E 178.2(6) . .
C1E C2E C3E C4E -0.8(11) . .
C2E C3E C4E C5E -1.5(11) . .
C3E C4E C5E C6E 2.2(11) . .
C4E C5E C6E C1E -0.7(10) . .
C2E C1E C6E C5E -1.5(10) . .
Si2 C1E C6E C5E -177.5(5) . .
O2 Si2 C1F C2F -133.2(5) . .
C1E Si2 C1F C2F -10.8(6) . .
C1D Si2 C1F C2F 106.4(5) . .
O2 Si2 C1F C6F 50.0(6) . .
C1E Si2 C1F C6F 172.3(5) . .
C1D Si2 C1F C6F -70.4(5) . .
C6F C1F C2F C3F -0.5(9) . .
Si2 C1F C2F C3F -177.5(5) . .
C1F C2F C3F C4F -1.1(10) . .
C2F C3F C4F C5F 1.6(11) . .
C3F C4F C5F C6F -0.5(11) . .
C4F C5F C6F C1F -1.2(10) . .
C2F C1F C6F C5F 1.7(9) . .
Si2 C1F C6F C5F 178.6(5) . .
Hf1 O1G C1G C2G 131.9(7) . .
Hf1 O1G C1G C4G 141.9(12) . .
O1G C1G C2G O2G 78.2(13) . .
C1G C2G O2G C3G -168.5(12) . .
O1G C1G C4G O3G 111(3) . .
C1G C4G O3G C5G -123(3) . .
Hf1 O1H C1H C2H -158.8(4) . .
Ca1 O1H C1H C2H 58.4(6) . .
O1H C1H C2H O2H -51.7(7) . .
C1H C2H O2H C3H 177.1(5) . .
C1H C2H O2H Ca1 22.3(6) . .
Ca1 O1I C1I C2I -51.8(6) . .
O1I C1I C2I O2I 52.4(7) . .
C1I C2I O2I C3I 176.7(5) . .
C1I C2I O2I Ca1 -31.4(6) . .
Hf1 O1J C1J C2J -107.1(5) . .
Ca1 O1J C1J C2J 51.4(5) 2_656 .
O1J C1J C2J O2J -51.5(6) . .
C1J C2J O2J C3J -173.6(5) . .
C1J C2J O2J Ca1 29.7(6) . 2_656
C6K C1K C2K C3K -0.6(13) . .
C7K C1K C2K C3K 176.0(9) . .
C1K C2K C3K C4K -0.2(14) . .
C2K C3K C4K C5K 1.0(12) . .
C3K C4K C5K C6K -0.9(11) . .
C4K C5K C6K C1K 0.1(12) . .
C2K C1K C6K C5K 0.6(11) . .
C7K C1K C6K C5K -176.3(8) . .
