# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3xTHF
_database_code_depnum_ccdc_archive 'CCDC 1864520'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H130 O25 Si4 Sr4 Ti2, C4 H8 O '
_chemical_formula_sum            'C106 H138 O26 Si4 Sr4 Ti2'
_chemical_formula_weight         2386.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.926(4)
_cell_length_b                   14.964(4)
_cell_length_c                   15.660(4)
_cell_angle_alpha                107.74(3)
_cell_angle_beta                 95.45(2)
_cell_angle_gamma                118.92(3)
_cell_volume                     2790.0(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7569
_cell_measurement_theta_min      2.9615
_cell_measurement_theta_max      28.4818

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    2.147
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.581
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23340
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         28.547
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13134
_reflns_number_gt                9024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+1.2747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13134
_refine_ls_number_parameters     664
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.31851(3) 0.27865(3) 0.44238(3) 0.01873(12) Uani 1 1 d . . . . .
Sr2 Sr 0.40406(3) 0.51880(4) 0.34640(3) 0.01928(12) Uani 1 1 d . . . . .
Ti1 Ti 0.56979(7) 0.44378(7) 0.42561(6) 0.01840(18) Uani 1 1 d . . . . .
O3 O 0.5000 0.5000 0.5000 0.0197(10) Uani 1 2 d S . P . .
Si1 Si 0.20459(11) 0.38744(11) 0.10160(10) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.2689(3) 0.4424(3) 0.2085(2) 0.0269(8) Uani 1 1 d . . . . .
C1A C 0.0585(4) 0.2869(4) 0.0835(3) 0.0252(11) Uani 1 1 d . . . . .
C2A C -0.0212(4) 0.2214(5) -0.0027(4) 0.0340(12) Uani 1 1 d . . . . .
H2A H -0.0029 0.2289 -0.0577 0.041 Uiso 1 1 calc R U . . .
C3A C -0.1270(5) 0.1454(5) -0.0100(5) 0.0450(15) Uani 1 1 d . . . . .
H3A H -0.1795 0.1009 -0.0694 0.054 Uiso 1 1 calc R U . . .
C4A C -0.1547(5) 0.1353(6) 0.0693(5) 0.0529(18) Uani 1 1 d . . . . .
H4A H -0.2265 0.0837 0.0649 0.063 Uiso 1 1 calc R U . . .
C5A C -0.0791(5) 0.1993(7) 0.1544(5) 0.064(2) Uani 1 1 d . . . . .
H5A H -0.0982 0.1919 0.2091 0.076 Uiso 1 1 calc R U . . .
C6A C 0.0252(5) 0.2747(5) 0.1611(4) 0.0456(15) Uani 1 1 d . . . . .
H6A H 0.0761 0.3200 0.2213 0.055 Uiso 1 1 calc R U . . .
C1B C 0.2595(4) 0.3105(4) 0.0309(3) 0.0272(11) Uani 1 1 d . . . . .
C2B C 0.3713(5) 0.3653(5) 0.0478(4) 0.0375(13) Uani 1 1 d . . . . .
H2B H 0.4155 0.4416 0.0899 0.045 Uiso 1 1 calc R U . . .
C3B C 0.4179(6) 0.3112(6) 0.0051(5) 0.0479(16) Uani 1 1 d . . . . .
H3B H 0.4935 0.3503 0.0179 0.057 Uiso 1 1 calc R U . . .
C4B C 0.3554(6) 0.2005(6) -0.0562(4) 0.0451(16) Uani 1 1 d . . . . .
H4B H 0.3879 0.1637 -0.0863 0.054 Uiso 1 1 calc R U . . .
C5B C 0.2474(5) 0.1441(5) -0.0737(4) 0.0434(15) Uani 1 1 d . . . . .
H5B H 0.2046 0.0673 -0.1148 0.052 Uiso 1 1 calc R U . . .
C6B C 0.1990(5) 0.1985(5) -0.0313(4) 0.0360(13) Uani 1 1 d . . . . .
H6B H 0.1233 0.1583 -0.0451 0.043 Uiso 1 1 calc R U . . .
C1C C 0.2100(4) 0.4912(4) 0.0527(4) 0.0296(11) Uani 1 1 d . . . . .
C2C C 0.2809(4) 0.5343(4) 0.0029(4) 0.0305(12) Uani 1 1 d . . . . .
H2C H 0.3284 0.5100 -0.0092 0.037 Uiso 1 1 calc R U . . .
C3C C 0.2831(5) 0.6118(5) -0.0289(4) 0.0406(14) Uani 1 1 d . . . . .
H3C H 0.3322 0.6396 -0.0627 0.049 Uiso 1 1 calc R U . . .
C4C C 0.2159(5) 0.6495(5) -0.0128(5) 0.0443(15) Uani 1 1 d . . . . .
H4C H 0.2175 0.7019 -0.0360 0.053 Uiso 1 1 calc R U . . .
C5C C 0.1462(5) 0.6100(5) 0.0377(5) 0.0435(15) Uani 1 1 d . . . . .
H5C H 0.1009 0.6368 0.0511 0.052 Uiso 1 1 calc R U . . .
C6C C 0.1421(5) 0.5309(5) 0.0690(4) 0.0364(13) Uani 1 1 d . . . . .
H6C H 0.0923 0.5030 0.1022 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2465(3) 0.1034(3) 0.4497(2) 0.0271(8) Uani 1 1 d . . . . .
Si2 Si 0.21639(11) -0.02113(11) 0.41341(10) 0.0230(3) Uani 1 1 d . . . . .
C1D C 0.0788(4) -0.1261(4) 0.3269(4) 0.0262(11) Uani 1 1 d . . . . .
C2D C 0.0482(4) -0.2341(4) 0.2695(4) 0.0308(12) Uani 1 1 d . . . . .
H2D H 0.0985 -0.2555 0.2722 0.037 Uiso 1 1 calc R U . . .
C3D C -0.0548(4) -0.3111(5) 0.2083(4) 0.0374(13) Uani 1 1 d . . . . .
H3D H -0.0743 -0.3844 0.1701 0.045 Uiso 1 1 calc R U . . .
C4D C -0.1292(4) -0.2810(5) 0.2029(4) 0.0357(13) Uani 1 1 d . . . . .
H4D H -0.1997 -0.3333 0.1616 0.043 Uiso 1 1 calc R U . . .
C5D C -0.0998(4) -0.1751(5) 0.2578(4) 0.0346(13) Uani 1 1 d . . . . .
H5D H -0.1498 -0.1535 0.2535 0.042 Uiso 1 1 calc R U . . .
C6D C 0.0020(4) -0.0989(4) 0.3197(4) 0.0275(11) Uani 1 1 d . . . . .
H6D H 0.0200 -0.0263 0.3581 0.033 Uiso 1 1 calc R U . . .
C1E C 0.2180(4) -0.0654(4) 0.5138(4) 0.0237(10) Uani 1 1 d . . . . .
C2E C 0.1865(4) -0.1746(4) 0.5026(4) 0.0316(12) Uani 1 1 d . . . . .
H2E H 0.1620 -0.2304 0.4413 0.038 Uiso 1 1 calc R U . . .
C3E C 0.1905(5) -0.2019(6) 0.5789(5) 0.0432(16) Uani 1 1 d . . . . .
H3E H 0.1679 -0.2763 0.5695 0.052 Uiso 1 1 calc R U . . .
C4E C 0.2269(5) -0.1225(6) 0.6681(5) 0.0494(17) Uani 1 1 d . . . . .
H4E H 0.2332 -0.1406 0.7205 0.059 Uiso 1 1 calc R U . . .
C5E C 0.2540(5) -0.0173(6) 0.6808(4) 0.0506(17) Uani 1 1 d . . . . .
H5E H 0.2753 0.0368 0.7424 0.061 Uiso 1 1 calc R U . . .
C6E C 0.2508(5) 0.0116(5) 0.6053(4) 0.0382(13) Uani 1 1 d . . . . .
H6E H 0.2714 0.0859 0.6162 0.046 Uiso 1 1 calc R U . . .
C1F C 0.3100(4) -0.0442(4) 0.3505(4) 0.0273(11) Uani 1 1 d . . . . .
C2F C 0.3958(4) -0.0459(4) 0.3908(4) 0.0292(11) Uani 1 1 d . . . . .
H2F H 0.4059 -0.0404 0.4535 0.035 Uiso 1 1 calc R U . . .
C3F C 0.4675(4) -0.0551(4) 0.3445(4) 0.0331(12) Uani 1 1 d . . . . .
H3F H 0.5257 -0.0547 0.3754 0.040 Uiso 1 1 calc R U . . .
C4F C 0.4534(5) -0.0647(6) 0.2536(4) 0.0485(16) Uani 1 1 d . . . . .
H4F H 0.5012 -0.0723 0.2207 0.058 Uiso 1 1 calc R U . . .
C5F C 0.3691(6) -0.0634(7) 0.2101(5) 0.068(2) Uani 1 1 d . . . . .
H5F H 0.3592 -0.0696 0.1472 0.082 Uiso 1 1 calc R U . . .
C6F C 0.2995(5) -0.0531(6) 0.2581(5) 0.0534(18) Uani 1 1 d . . . . .
H6F H 0.2423 -0.0520 0.2273 0.064 Uiso 1 1 calc R U . . .
O1G O 0.5138(2) 0.3303(2) 0.4806(2) 0.0193(7) Uani 1 1 d . . . . .
C1G C 0.5252(4) 0.2377(4) 0.4653(4) 0.0243(11) Uani 1 1 d . . . . .
H1G1 H 0.5115 0.1985 0.3974 0.029 Uiso 1 1 calc R U . . .
H1G2 H 0.4710 0.1847 0.4863 0.029 Uiso 1 1 calc R U . . .
C2G C 0.6342(4) 0.2727(4) 0.5165(4) 0.0267(11) Uani 1 1 d . . . . .
H2G1 H 0.6368 0.2063 0.5104 0.032 Uiso 1 1 calc R U . . .
H2G2 H 0.6882 0.3170 0.4898 0.032 Uiso 1 1 calc R U . . .
O2G O 0.6564(3) 0.3387(3) 0.6133(2) 0.0314(8) Uani 1 1 d . . . . .
C3G C 0.7492(5) 0.3575(5) 0.6699(4) 0.0404(14) Uani 1 1 d . . . . .
H3G1 H 0.7621 0.4027 0.7353 0.061 Uiso 1 1 calc R U . . .
H3G2 H 0.7386 0.2859 0.6645 0.061 Uiso 1 1 calc R U . . .
H3G3 H 0.8111 0.3970 0.6487 0.061 Uiso 1 1 calc R U . . .
O1H O 0.3030(2) 0.4507(2) 0.4604(2) 0.0181(7) Uani 1 1 d . . . . .
C1H C 0.1966(4) 0.4268(4) 0.4467(4) 0.0246(11) Uani 1 1 d . . . . .
H1H1 H 0.1582 0.3868 0.3789 0.030 Uiso 1 1 calc R U . . .
H1H2 H 0.1992 0.4976 0.4698 0.030 Uiso 1 1 calc R U . . .
C2H C 0.1366(4) 0.3567(4) 0.4972(4) 0.0275(11) Uani 1 1 d . . . . .
H2H1 H 0.1687 0.3999 0.5658 0.033 Uiso 1 1 calc R U . . .
H2H2 H 0.0611 0.3346 0.4813 0.033 Uiso 1 1 calc R U . . .
O2H O 0.1421(3) 0.2593(3) 0.4696(2) 0.0275(8) Uani 1 1 d . . . . .
C3H C 0.0811(4) 0.1868(4) 0.5124(4) 0.0355(13) Uani 1 1 d . . . . .
H3H1 H 0.0858 0.1208 0.4926 0.053 Uiso 1 1 calc R U . . .
H3H2 H 0.1096 0.2264 0.5807 0.053 Uiso 1 1 calc R U . . .
H3H3 H 0.0061 0.1636 0.4931 0.053 Uiso 1 1 calc R U . . .
O1I O 0.6051(2) 0.5690(3) 0.3847(2) 0.0200(7) Uani 1 1 d . . . . .
C1I C 0.6379(4) 0.5729(4) 0.3031(3) 0.0260(11) Uani 1 1 d . . . . .
H1I1 H 0.5911 0.4992 0.2500 0.031 Uiso 1 1 calc R U . . .
H1I2 H 0.7123 0.5910 0.3139 0.031 Uiso 1 1 calc R U . . .
C2I C 0.6313(4) 0.6605(4) 0.2798(4) 0.0266(11) Uani 1 1 d . . . . .
H2I1 H 0.6782 0.7344 0.3325 0.032 Uiso 1 1 calc R U . . .
H2I2 H 0.6548 0.6647 0.2234 0.032 Uiso 1 1 calc R U . . .
O2I O 0.5225(3) 0.6298(3) 0.2631(2) 0.0280(8) Uani 1 1 d . . . . .
C3I C 0.5014(4) 0.6986(5) 0.2299(4) 0.0352(13) Uani 1 1 d . . . . .
H3I1 H 0.4256 0.6726 0.2202 0.053 Uiso 1 1 calc R U . . .
H3I2 H 0.5454 0.7759 0.2762 0.053 Uiso 1 1 calc R U . . .
H3I3 H 0.5186 0.6944 0.1705 0.053 Uiso 1 1 calc R U . . .
O1J O 0.4273(2) 0.3531(2) 0.3276(2) 0.0185(7) Uani 1 1 d . . . . .
C1J C 0.3946(4) 0.2579(4) 0.2454(3) 0.0262(11) Uani 1 1 d . . . . .
H1J1 H 0.4095 0.2066 0.2622 0.031 Uiso 1 1 calc R U . . .
H1J2 H 0.4359 0.2811 0.2020 0.031 Uiso 1 1 calc R U . . .
C2J C 0.2786(4) 0.1991(4) 0.1986(3) 0.0263(11) Uani 1 1 d . . . . .
H2J1 H 0.2637 0.2486 0.1786 0.032 Uiso 1 1 calc R U . . .
H2J2 H 0.2556 0.1316 0.1424 0.032 Uiso 1 1 calc R U . . .
O2J O 0.2213(3) 0.1689(3) 0.2637(3) 0.0327(8) Uani 1 1 d . . . . .
C3J C 0.1081(5) 0.0992(5) 0.2204(4) 0.0499(17) Uani 1 1 d . . . . .
H3J1 H 0.0718 0.0803 0.2671 0.075 Uiso 1 1 calc R U . . .
H3J2 H 0.0842 0.1389 0.1950 0.075 Uiso 1 1 calc R U . . .
H3J3 H 0.0909 0.0306 0.1696 0.075 Uiso 1 1 calc R U . . .
O1K O 0.6335(3) 0.3871(3) 0.3544(2) 0.0226(7) Uani 1 1 d . . . . .
C1K C 0.6594(4) 0.3215(4) 0.2895(4) 0.0327(12) Uani 1 1 d . . . . .
H1K1 H 0.6060 0.2839 0.2276 0.039 Uiso 1 1 calc R U . . .
H1K2 H 0.6549 0.2631 0.3094 0.039 Uiso 1 1 calc R U . . .
C2K C 0.7696(4) 0.3878(5) 0.2798(4) 0.0316(12) Uani 1 1 d . . . . .
H2K1 H 0.7779 0.3417 0.2246 0.038 Uiso 1 1 calc R U . . .
H2K2 H 0.7796 0.4543 0.2705 0.038 Uiso 1 1 calc R U . . .
O2K O 0.8475(3) 0.4216(3) 0.3623(3) 0.0356(9) Uani 1 1 d . . . . .
C3K C 0.9531(5) 0.4825(6) 0.3563(5) 0.0528(18) Uani 1 1 d . . . . .
H3K1 H 1.0045 0.5043 0.4142 0.079 Uiso 1 1 calc R U . . .
H3K2 H 0.9620 0.4357 0.3029 0.079 Uiso 1 1 calc R U . . .
H3K3 H 0.9658 0.5494 0.3477 0.079 Uiso 1 1 calc R U . . .
O1L O 0.4271(7) 0.0237(7) -0.0629(6) 0.050(2) Uani 0.5 1 d D . P A -1
C1L C 0.4276(19) -0.0754(14) -0.0917(16) 0.053(6) Uani 0.5 1 d D . P A -1
H1L1 H 0.4550 -0.0842 -0.1469 0.064 Uiso 0.5 1 calc R U P A -1
H1L2 H 0.3544 -0.1413 -0.1085 0.064 Uiso 0.5 1 calc R U P A -1
C2L C 0.5007(15) -0.0642(16) -0.0090(13) 0.059(5) Uani 0.5 1 d D . P A -1
H2L1 H 0.5534 -0.0817 -0.0287 0.071 Uiso 0.5 1 calc R U P A -1
H2L2 H 0.4589 -0.1141 0.0207 0.071 Uiso 0.5 1 calc R U P A -1
C3L C 0.556(2) 0.059(2) 0.0578(19) 0.080(9) Uani 0.5 1 d D . P A -1
H3L1 H 0.5748 0.0696 0.1240 0.096 Uiso 0.5 1 calc R U P A -1
H3L2 H 0.6212 0.1069 0.0434 0.096 Uiso 0.5 1 calc R U P A -1
C4L C 0.4691(16) 0.0810(17) 0.0364(12) 0.067(6) Uani 0.5 1 d D . P A -1
H4L1 H 0.4136 0.0505 0.0675 0.081 Uiso 0.5 1 calc R U P A -1
H4L2 H 0.4993 0.1618 0.0563 0.081 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Sr1 O2 2.350(3) . ?
Sr1 O3 2.8565(17) . ?
Sr1 O1G 2.581(3) . ?
Sr1 O2H 2.598(3) . ?
Sr1 O1I 2.639(3) 2_666 ?
Sr1 O1J 2.671(3) . ?
Sr1 O2J 2.600(4) . ?
Sr1 O1H 2.628(3) . ?
Sr2 O1 2.340(3) . ?
Sr2 O3 2.8396(8) . ?
Sr2 O1G 2.628(3) 2_666 ?
Sr2 O2G 2.629(3) 2_666 ?
Sr2 O1H 2.576(3) . ?
Sr2 O1I 2.671(3) . ?
Sr2 O2I 2.550(3) . ?
Sr2 O1J 2.601(3) . ?
Ti1 O1K 1.808(3) . ?
Ti1 O3 1.9055(9) . ?
Ti1 O1G 1.994(3) . ?
Ti1 O1H 2.007(3) 2_666 ?
Ti1 O1J 2.010(3) . ?
Ti1 O1I 2.010(3) . ?
Si1 O1 1.579(4) . ?
Si1 C1B 1.880(5) . ?
Si1 C1A 1.884(5) . ?
Si1 C1C 1.903(5) . ?
C1A C6A 1.386(7) . ?
C1A C2A 1.401(7) . ?
C2A C3A 1.396(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.374(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.362(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.380(8) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.395(7) . ?
C1B C2B 1.409(7) . ?
C2B C3B 1.376(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.380(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.359(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.395(7) . ?
C1C C6C 1.408(7) . ?
C2C C3C 1.383(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.378(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.379(8) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.390(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O2 Si2 1.580(3) . ?
Si2 C1E 1.886(5) . ?
Si2 C1F 1.887(5) . ?
Si2 C1D 1.891(5) . ?
C1D C6D 1.394(7) . ?
C1D C2D 1.398(7) . ?
C2D C3D 1.395(7) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.391(8) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.367(8) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.386(7) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C6E 1.392(7) . ?
C1E C2E 1.409(6) . ?
C2E C3E 1.381(7) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.370(9) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.364(9) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.381(8) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.388(7) . ?
C1F C6F 1.398(8) . ?
C2F C3F 1.385(7) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.371(8) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.385(9) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.379(8) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O1G C1G 1.428(5) . ?
O1G Sr2 2.628(3) 2_666 ?
C1G C2G 1.495(7) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G O2G 1.434(6) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
O2G C3G 1.422(6) . ?
O2G Sr2 2.629(3) 2_666 ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
O1H C1H 1.426(5) . ?
O1H Ti1 2.007(3) 2_666 ?
C1H C2H 1.503(7) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H O2H 1.433(5) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
O2H C3H 1.436(6) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O1I C1I 1.419(5) . ?
O1I Sr1 2.639(3) 2_666 ?
C1I C2I 1.507(6) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I O2I 1.428(6) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
O2I C3I 1.427(6) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
O1J C1J 1.419(5) . ?
C1J C2J 1.485(7) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C2J O2J 1.431(6) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
O2J C3J 1.431(6) . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
O1K C1K 1.407(5) . ?
C1K C2K 1.508(7) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K O2K 1.423(7) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
O2K C3K 1.420(7) . ?
C3K H3K1 0.9800 . ?
C3K H3K2 0.9800 . ?
C3K H3K3 0.9800 . ?
O1L C1L 1.417(13) . ?
O1L C4L 1.425(16) . ?
C1L C2L 1.522(16) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L C3L 1.535(17) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L C4L 1.519(17) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L H4L1 0.9900 . ?
C4L H4L2 0.9900 . ?

loop_
_geom_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
_geom_angle_publ_flag

O2 Sr1 O3 147.61(9) . . ?
O2 Sr1 O1G 94.85(11) . . ?
O2 Sr1 O1H 148.34(11) . . ?
O2 Sr1 O1I 107.98(11) . 2_666 ?
O2 Sr1 O1J 128.51(11) . . ?
O2 Sr1 O2H 84.65(11) . . ?
O2 Sr1 O2J 86.21(12) . . ?
O1G Sr1 O3 56.26(7) . . ?
O1G Sr1 O1H 113.09(10) . . ?
O1G Sr1 O1I 79.87(10) . 2_666 ?
O1G Sr1 O1J 64.50(10) . . ?
O1G Sr1 O2H 159.21(11) . . ?
O1G Sr1 O2J 111.89(11) . . ?
O1H Sr1 O3 56.84(7) . . ?
O1H Sr1 O1I 65.18(10) . 2_666 ?
O1H Sr1 O1J 79.18(9) . . ?
O2H Sr1 O3 116.78(8) . . ?
O2H Sr1 O1H 63.91(10) . . ?
O2H Sr1 O1I 80.53(11) . 2_666 ?
O2H Sr1 O1J 130.82(10) . . ?
O2H Sr1 O2J 88.85(12) . . ?
O1I Sr1 O3 56.92(7) 2_666 . ?
O1I Sr1 O1J 113.19(10) 2_666 . ?
O1J Sr1 O3 56.27(7) . . ?
O2J Sr1 O3 116.38(9) . . ?
O2J Sr1 O1H 96.25(11) . . ?
O2J Sr1 O1I 161.21(11) . 2_666 ?
O2J Sr1 O1J 63.01(11) . . ?
O1 Sr2 O3 151.43(9) . . ?
O1 Sr2 O1G 141.68(10) . 2_666 ?
O1 Sr2 O2G 79.15(11) . 2_666 ?
O1 Sr2 O1H 104.31(11) . . ?
O1 Sr2 O1I 134.52(11) . . ?
O1 Sr2 O2I 83.28(12) . . ?
O1 Sr2 O1J 101.13(11) . . ?
O1G Sr2 O3 56.04(7) 2_666 . ?
O1G Sr2 O2G 63.29(10) 2_666 2_666 ?
O1G Sr2 O1I 78.47(10) 2_666 . ?
O2G Sr2 O3 116.76(8) 2_666 . ?
O2G Sr2 O1I 126.31(11) 2_666 . ?
O1I Sr2 O3 56.82(7) . . ?
O2I Sr2 O3 119.24(8) . . ?
O2I Sr2 O1G 101.25(11) . 2_666 ?
O2I Sr2 O2G 87.13(11) . 2_666 ?
O2I Sr2 O1H 166.99(11) . . ?
O2I Sr2 O1I 64.01(10) . . ?
O2I Sr2 O1J 107.78(10) . . ?
O1H Sr2 O3 57.57(7) . . ?
O1H Sr2 O1G 66.21(10) . 2_666 ?
O1H Sr2 O1I 114.39(9) . . ?
O1H Sr2 O2G 84.02(11) . 2_666 ?
O1H Sr2 O1J 81.44(10) . . ?
O1J Sr2 O3 57.17(7) . . ?
O1J Sr2 O1G 113.15(10) . 2_666 ?
O1J Sr2 O2G 165.05(11) . 2_666 ?
O1J Sr2 O1I 63.88(10) . . ?
O3 Ti1 O1G 82.61(9) . . ?
O3 Ti1 O1H 83.97(9) . 2_666 ?
O3 Ti1 O1I 84.18(9) . . ?
O3 Ti1 O1J 83.62(9) . . ?
O1K Ti1 O3 178.65(11) . . ?
O1K Ti1 O1G 96.31(13) . . ?
O1K Ti1 O1H 96.88(14) . 2_666 ?
O1K Ti1 O1I 96.86(14) . . ?
O1K Ti1 O1J 95.55(14) . . ?
O1G Ti1 O1H 90.54(13) . 2_666 ?
O1G Ti1 O1I 166.67(13) . . ?
O1G Ti1 O1J 88.87(13) . . ?
O1H Ti1 O1I 89.87(13) 2_666 . ?
O1H Ti1 O1J 167.55(13) 2_666 . ?
O1J Ti1 O1I 87.88(13) . . ?
Ti1 O3 Ti1 180.00(5) 2_666 . ?
Ti1 O3 Sr1 90.37(4) . . ?
Ti1 O3 Sr1 89.63(4) 2_666 . ?
Ti1 O3 Sr2 89.07(3) 2_666 . ?
Ti1 O3 Sr2 90.93(3) . . ?
Sr1 O3 Sr1 180.0 . 2_666 ?
Sr2 O3 Sr2 180.0 2_666 . ?
Sr2 O3 Sr1 90.71(4) . 2_666 ?
Sr2 O3 Sr1 89.29(4) . . ?
Ti1 O1G Sr1 96.81(12) . . ?
Ti1 O1G Sr2 93.48(12) . 2_666 ?
Sr1 O1G Sr2 102.16(11) . 2_666 ?
Ti1 O1I Sr1 93.86(12) . 2_666 ?
Ti1 O1I Sr2 93.71(12) . . ?
Sr1 O1I Sr2 99.49(10) 2_666 . ?
Ti1 O1J Sr2 95.84(12) . . ?
Ti1 O1J Sr1 93.67(12) . . ?
Sr2 O1J Sr1 98.79(10) . . ?
O1 Si1 C1B 109.1(2) . . ?
O1 Si1 C1A 110.2(2) . . ?
C1B Si1 C1A 109.4(2) . . ?
O1 Si1 C1C 114.1(2) . . ?
C1B Si1 C1C 108.3(2) . . ?
C1A Si1 C1C 105.8(2) . . ?
Si1 O1 Sr2 162.2(2) . . ?
C6A C1A C2A 116.0(5) . . ?
C6A C1A Si1 118.4(4) . . ?
C2A C1A Si1 125.6(4) . . ?
C3A C2A C1A 121.7(6) . . ?
C3A C2A H2A 119.2 . . ?
C1A C2A H2A 119.2 . . ?
C4A C3A C2A 119.6(6) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C5A C4A C3A 120.0(6) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.2(6) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 122.6(6) . . ?
C5A C6A H6A 118.7 . . ?
C1A C6A H6A 118.7 . . ?
C6B C1B C2B 116.4(5) . . ?
C6B C1B Si1 125.0(4) . . ?
C2B C1B Si1 118.3(4) . . ?
C3B C2B C1B 121.7(6) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C2B C3B C4B 120.3(6) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C5B C4B C3B 120.0(5) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.2(6) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B C5B 121.4(6) . . ?
C1B C6B H6B 119.3 . . ?
C5B C6B H6B 119.3 . . ?
C2C C1C C6C 116.9(5) . . ?
C2C C1C Si1 123.5(4) . . ?
C6C C1C Si1 119.6(4) . . ?
C3C C2C C1C 120.9(5) . . ?
C3C C2C H2C 119.5 . . ?
C1C C2C H2C 119.5 . . ?
C4C C3C C2C 121.6(6) . . ?
C4C C3C H3C 119.2 . . ?
C2C C3C H3C 119.2 . . ?
C3C C4C C5C 118.7(5) . . ?
C3C C4C H4C 120.6 . . ?
C5C C4C H4C 120.6 . . ?
C4C C5C C6C 120.2(5) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C C1C 121.6(5) . . ?
C5C C6C H6C 119.2 . . ?
C1C C6C H6C 119.2 . . ?
Si2 O2 Sr1 153.6(2) . . ?
O2 Si2 C1E 110.8(2) . . ?
O2 Si2 C1F 113.2(2) . . ?
C1E Si2 C1F 107.6(2) . . ?
O2 Si2 C1D 114.0(2) . . ?
C1E Si2 C1D 106.1(2) . . ?
C1F Si2 C1D 104.6(2) . . ?
C6D C1D C2D 117.0(5) . . ?
C6D C1D Si2 120.7(4) . . ?
C2D C1D Si2 122.3(4) . . ?
C3D C2D C1D 121.2(5) . . ?
C3D C2D H2D 119.4 . . ?
C1D C2D H2D 119.4 . . ?
C4D C3D C2D 120.1(5) . . ?
C4D C3D H3D 119.9 . . ?
C2D C3D H3D 119.9 . . ?
C5D C4D C3D 119.2(5) . . ?
C5D C4D H4D 120.4 . . ?
C3D C4D H4D 120.4 . . ?
C4D C5D C6D 120.8(5) . . ?
C4D C5D H5D 119.6 . . ?
C6D C5D H5D 119.6 . . ?
C5D C6D C1D 121.7(5) . . ?
C5D C6D H6D 119.2 . . ?
C1D C6D H6D 119.2 . . ?
C6E C1E C2E 116.3(5) . . ?
C6E C1E Si2 119.8(4) . . ?
C2E C1E Si2 123.9(4) . . ?
C3E C2E C1E 121.4(5) . . ?
C3E C2E H2E 119.3 . . ?
C1E C2E H2E 119.3 . . ?
C4E C3E C2E 120.5(6) . . ?
C4E C3E H3E 119.8 . . ?
C2E C3E H3E 119.8 . . ?
C5E C4E C3E 119.4(6) . . ?
C5E C4E H4E 120.3 . . ?
C3E C4E H4E 120.3 . . ?
C4E C5E C6E 120.8(6) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E H5E 119.6 . . ?
C5E C6E C1E 121.6(6) . . ?
C5E C6E H6E 119.2 . . ?
C1E C6E H6E 119.2 . . ?
C2F C1F C6F 115.3(5) . . ?
C2F C1F Si2 125.0(4) . . ?
C6F C1F Si2 119.6(4) . . ?
C3F C2F C1F 123.4(5) . . ?
C3F C2F H2F 118.3 . . ?
C1F C2F H2F 118.3 . . ?
C4F C3F C2F 119.2(5) . . ?
C4F C3F H3F 120.4 . . ?
C2F C3F H3F 120.4 . . ?
C3F C4F C5F 119.8(6) . . ?
C3F C4F H4F 120.1 . . ?
C5F C4F H4F 120.1 . . ?
C6F C5F C4F 119.8(6) . . ?
C6F C5F H5F 120.1 . . ?
C4F C5F H5F 120.1 . . ?
C5F C6F C1F 122.5(6) . . ?
C5F C6F H6F 118.8 . . ?
C1F C6F H6F 118.8 . . ?
C1G O1G Ti1 129.0(3) . . ?
C1G O1G Sr1 114.6(3) . . ?
C1G O1G Sr2 115.9(3) . 2_666 ?
O1G C1G C2G 112.1(4) . . ?
O1G C1G H1G1 109.2 . . ?
C2G C1G H1G1 109.2 . . ?
O1G C1G H1G2 109.2 . . ?
C2G C1G H1G2 109.2 . . ?
H1G1 C1G H1G2 107.9 . . ?
O2G C2G C1G 108.2(4) . . ?
O2G C2G H2G1 110.1 . . ?
C1G C2G H2G1 110.1 . . ?
O2G C2G H2G2 110.1 . . ?
C1G C2G H2G2 110.1 . . ?
H2G1 C2G H2G2 108.4 . . ?
C3G O2G C2G 111.6(4) . . ?
C3G O2G Sr2 122.9(3) . 2_666 ?
C2G O2G Sr2 118.3(3) . 2_666 ?
O2G C3G H3G1 109.5 . . ?
O2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
O2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C1H O1H Ti1 129.4(3) . 2_666 ?
C1H O1H Sr2 117.6(3) . . ?
Ti1 O1H Sr2 94.76(12) 2_666 . ?
C1H O1H Sr1 114.6(3) . . ?
Ti1 O1H Sr1 94.28(12) 2_666 . ?
Sr2 O1H Sr1 100.56(10) . . ?
O1H C1H C2H 111.5(4) . . ?
O1H C1H H1H1 109.3 . . ?
C2H C1H H1H1 109.3 . . ?
O1H C1H H1H2 109.3 . . ?
C2H C1H H1H2 109.3 . . ?
H1H1 C1H H1H2 108.0 . . ?
O2H C2H C1H 108.7(4) . . ?
O2H C2H H2H1 109.9 . . ?
C1H C2H H2H1 109.9 . . ?
O2H C2H H2H2 109.9 . . ?
C1H C2H H2H2 109.9 . . ?
H2H1 C2H H2H2 108.3 . . ?
C2H O2H C3H 110.8(4) . . ?
C2H O2H Sr1 118.6(3) . . ?
C3H O2H Sr1 120.5(3) . . ?
O2H C3H H3H1 109.5 . . ?
O2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
O2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C1I O1I Ti1 123.2(3) . . ?
C1I O1I Sr1 131.7(3) . 2_666 ?
C1I O1I Sr2 106.9(3) . . ?
O1I C1I C2I 109.3(4) . . ?
O1I C1I H1I1 109.8 . . ?
C2I C1I H1I1 109.8 . . ?
O1I C1I H1I2 109.8 . . ?
C2I C1I H1I2 109.8 . . ?
H1I1 C1I H1I2 108.3 . . ?
O2I C2I C1I 107.7(4) . . ?
O2I C2I H2I1 110.2 . . ?
C1I C2I H2I1 110.2 . . ?
O2I C2I H2I2 110.2 . . ?
C1I C2I H2I2 110.2 . . ?
H2I1 C2I H2I2 108.5 . . ?
C3I O2I C2I 114.2(4) . . ?
C3I O2I Sr2 121.9(3) . . ?
C2I O2I Sr2 119.7(3) . . ?
O2I C3I H3I1 109.5 . . ?
O2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
O2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
C1J O1J Ti1 124.9(3) . . ?
C1J O1J Sr2 129.1(3) . . ?
C1J O1J Sr1 106.7(3) . . ?
O1J C1J C2J 110.3(4) . . ?
O1J C1J H1J1 109.6 . . ?
C2J C1J H1J1 109.6 . . ?
O1J C1J H1J2 109.6 . . ?
C2J C1J H1J2 109.6 . . ?
H1J1 C1J H1J2 108.1 . . ?
O2J C2J C1J 108.3(4) . . ?
O2J C2J H2J1 110.0 . . ?
C1J C2J H2J1 110.0 . . ?
O2J C2J H2J2 110.0 . . ?
C1J C2J H2J2 110.0 . . ?
H2J1 C2J H2J2 108.4 . . ?
C2J O2J C3J 111.9(4) . . ?
C2J O2J Sr1 119.4(3) . . ?
C3J O2J Sr1 126.5(3) . . ?
O2J C3J H3J1 109.5 . . ?
O2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
O2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
C1K O1K Ti1 167.1(3) . . ?
O1K C1K C2K 113.3(4) . . ?
O1K C1K H1K1 108.9 . . ?
C2K C1K H1K1 108.9 . . ?
O1K C1K H1K2 108.9 . . ?
C2K C1K H1K2 108.9 . . ?
H1K1 C1K H1K2 107.7 . . ?
O2K C2K C1K 109.1(4) . . ?
O2K C2K H2K1 109.9 . . ?
C1K C2K H2K1 109.9 . . ?
O2K C2K H2K2 109.9 . . ?
C1K C2K H2K2 109.9 . . ?
H2K1 C2K H2K2 108.3 . . ?
C3K O2K C2K 111.7(4) . . ?
O2K C3K H3K1 109.5 . . ?
O2K C3K H3K2 109.5 . . ?
H3K1 C3K H3K2 109.5 . . ?
O2K C3K H3K3 109.5 . . ?
H3K1 C3K H3K3 109.5 . . ?
H3K2 C3K H3K3 109.5 . . ?
C1L O1L C4L 109.5(14) . . ?
O1L C1L C2L 106.5(14) . . ?
O1L C1L H1L1 110.4 . . ?
C2L C1L H1L1 110.4 . . ?
O1L C1L H1L2 110.4 . . ?
C2L C1L H1L2 110.4 . . ?
H1L1 C1L H1L2 108.6 . . ?
C1L C2L C3L 103.3(15) . . ?
C1L C2L H2L1 111.1 . . ?
C3L C2L H2L1 111.1 . . ?
C1L C2L H2L2 111.1 . . ?
C3L C2L H2L2 111.1 . . ?
H2L1 C2L H2L2 109.1 . . ?
C4L C3L C2L 101.1(17) . . ?
C4L C3L H3L1 111.6 . . ?
C2L C3L H3L1 111.6 . . ?
C4L C3L H3L2 111.6 . . ?
C2L C3L H3L2 111.6 . . ?
H3L1 C3L H3L2 109.4 . . ?
O1L C4L C3L 102.6(15) . . ?
O1L C4L H4L1 111.3 . . ?
C3L C4L H4L1 111.3 . . ?
O1L C4L H4L2 111.3 . . ?
C3L C4L H4L2 111.3 . . ?
H4L1 C4L H4L2 109.2 . . ?

loop_
_geom_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B Si1 O1 Sr2 23.3(7) . . . . ?
C1A Si1 O1 Sr2 143.3(6) . . . . ?
C1C Si1 O1 Sr2 -97.9(7) . . . . ?
O1 Si1 C1A C6A 1.3(5) . . . . ?
C1B Si1 C1A C6A 121.2(5) . . . . ?
C1C Si1 C1A C6A -122.4(5) . . . . ?
O1 Si1 C1A C2A -178.3(4) . . . . ?
C1B Si1 C1A C2A -58.4(5) . . . . ?
C1C Si1 C1A C2A 58.0(5) . . . . ?
C6A C1A C2A C3A -2.5(8) . . . . ?
Si1 C1A C2A C3A 177.2(4) . . . . ?
C1A C2A C3A C4A 1.1(9) . . . . ?
C2A C3A C4A C5A 0.0(10) . . . . ?
C3A C4A C5A C6A 0.3(11) . . . . ?
C4A C5A C6A C1A -1.9(11) . . . . ?
C2A C1A C6A C5A 2.9(9) . . . . ?
Si1 C1A C6A C5A -176.8(6) . . . . ?
O1 Si1 C1B C6B 125.6(5) . . . . ?
C1A Si1 C1B C6B 5.0(5) . . . . ?
C1C Si1 C1B C6B -109.8(5) . . . . ?
O1 Si1 C1B C2B -47.6(4) . . . . ?
C1A Si1 C1B C2B -168.2(4) . . . . ?
C1C Si1 C1B C2B 77.0(4) . . . . ?
C6B C1B C2B C3B 0.2(8) . . . . ?
Si1 C1B C2B C3B 174.0(4) . . . . ?
C1B C2B C3B C4B 0.0(9) . . . . ?
C2B C3B C4B C5B -0.9(9) . . . . ?
C3B C4B C5B C6B 1.5(9) . . . . ?
C2B C1B C6B C5B 0.4(8) . . . . ?
Si1 C1B C6B C5B -173.0(4) . . . . ?
C4B C5B C6B C1B -1.2(9) . . . . ?
C6C C1C C2C C3C -0.4(8) . . . . ?
Si1 C1C C2C C3C -178.3(4) . . . . ?
C1C C2C C3C C4C 0.1(9) . . . . ?
C2C C3C C4C C5C 1.1(9) . . . . ?
C3C C4C C5C C6C -1.9(9) . . . . ?
C4C C5C C6C C1C 1.7(9) . . . . ?
C2C C1C C6C C5C -0.5(8) . . . . ?
Si1 C1C C6C C5C 177.5(5) . . . . ?
Sr1 O2 Si2 C1E 150.8(4) . . . . ?
Sr1 O2 Si2 C1F 29.9(5) . . . . ?
Sr1 O2 Si2 C1D -89.5(5) . . . . ?
O2 Si2 C1D C6D -18.4(5) . . . . ?
C1E Si2 C1D C6D 103.9(4) . . . . ?
C1F Si2 C1D C6D -142.6(4) . . . . ?
O2 Si2 C1D C2D 163.3(4) . . . . ?
C1E Si2 C1D C2D -74.4(5) . . . . ?
C1F Si2 C1D C2D 39.2(5) . . . . ?
C6D C1D C2D C3D -0.4(8) . . . . ?
Si2 C1D C2D C3D 178.0(4) . . . . ?
C1D C2D C3D C4D 0.4(8) . . . . ?
C2D C3D C4D C5D 0.4(8) . . . . ?
C3D C4D C5D C6D -1.4(8) . . . . ?
C4D C5D C6D C1D 1.5(8) . . . . ?
C2D C1D C6D C5D -0.6(7) . . . . ?
Si2 C1D C6D C5D -178.9(4) . . . . ?
O2 Si2 C1E C6E -4.4(5) . . . . ?
C1F Si2 C1E C6E 119.7(4) . . . . ?
C1D Si2 C1E C6E -128.7(4) . . . . ?
O2 Si2 C1E C2E 174.9(4) . . . . ?
C1F Si2 C1E C2E -60.9(5) . . . . ?
C1D Si2 C1E C2E 50.6(5) . . . . ?
C6E C1E C2E C3E -1.4(7) . . . . ?
Si2 C1E C2E C3E 179.3(4) . . . . ?
C1E C2E C3E C4E -0.9(8) . . . . ?
C2E C3E C4E C5E 3.4(9) . . . . ?
C3E C4E C5E C6E -3.6(10) . . . . ?
C4E C5E C6E C1E 1.3(9) . . . . ?
C2E C1E C6E C5E 1.2(8) . . . . ?
Si2 C1E C6E C5E -179.4(5) . . . . ?
O2 Si2 C1F C2F 97.5(5) . . . . ?
C1E Si2 C1F C2F -25.2(5) . . . . ?
C1D Si2 C1F C2F -137.7(4) . . . . ?
O2 Si2 C1F C6F -77.8(5) . . . . ?
C1E Si2 C1F C6F 159.5(5) . . . . ?
C1D Si2 C1F C6F 47.0(5) . . . . ?
C6F C1F C2F C3F 0.3(8) . . . . ?
Si2 C1F C2F C3F -175.2(4) . . . . ?
C1F C2F C3F C4F -0.9(8) . . . . ?
C2F C3F C4F C5F 1.0(10) . . . . ?
C3F C4F C5F C6F -0.4(12) . . . . ?
C4F C5F C6F C1F -0.3(12) . . . . ?
C2F C1F C6F C5F 0.3(10) . . . . ?
Si2 C1F C6F C5F 176.1(6) . . . . ?
Ti1 O1G C1G C2G 76.2(5) . . . . ?
Sr1 O1G C1G C2G -161.2(3) . . . . ?
Sr2 O1G C1G C2G -42.5(5) 2_666 . . . ?
O1G C1G C2G O2G 53.2(5) . . . . ?
C1G C2G O2G C3G 168.8(4) . . . . ?
C1G C2G O2G Sr2 -39.9(5) . . . 2_666 ?
Ti1 O1H C1H C2H -73.8(5) 2_666 . . . ?
Sr2 O1H C1H C2H 162.8(3) . . . . ?
Sr1 O1H C1H C2H 45.0(5) . . . . ?
O1H C1H C2H O2H -53.7(5) . . . . ?
C1H C2H O2H C3H -177.0(4) . . . . ?
C1H C2H O2H Sr1 37.4(5) . . . . ?
Ti1 O1I C1I C2I 166.0(3) . . . . ?
Sr1 O1I C1I C2I -60.3(5) 2_666 . . . ?
Sr2 O1I C1I C2I 59.7(4) . . . . ?
O1I C1I C2I O2I -60.5(5) . . . . ?
C1I C2I O2I C3I -173.3(4) . . . . ?
C1I C2I O2I Sr2 29.4(5) . . . . ?
Ti1 O1J C1J C2J 169.1(3) . . . . ?
Sr2 O1J C1J C2J -54.4(5) . . . . ?
Sr1 O1J C1J C2J 62.3(4) . . . . ?
O1J C1J C2J O2J -58.0(5) . . . . ?
C1J C2J O2J C3J -172.4(4) . . . . ?
C1J C2J O2J Sr1 23.1(5) . . . . ?
O1G Ti1 O1K C1K 60.3(15) . . . . ?
O1H Ti1 O1K C1K 151.6(15) 2_666 . . . ?
O1J Ti1 O1K C1K -29.2(15) . . . . ?
O1I Ti1 O1K C1K -117.7(15) . . . . ?
Ti1 O1K C1K C2K 166.0(12) . . . . ?
O1K C1K C2K O2K 71.4(5) . . . . ?
C1K C2K O2K C3K 178.7(4) . . . . ?
C4L O1L C1L C2L -15(2) . . . . ?
O1L C1L C2L C3L -11(3) . . . . ?
C1L C2L C3L C4L 31(3) . . . . ?
C1L O1L C4L C3L 36.0(18) . . . . ?
C2L C3L C4L O1L -41(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3G H3G1 O1 0.98 2.50 3.174(6) 126.0 2_666

_refine_diff_density_max         1.057
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.130

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7x1'8C7H8x0'2CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1864525'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H120 Ca2 O22 Si4 Zr2, 1.8(C7 H8), 0.2(C H2 Cl2)'
_chemical_formula_sum            'C108.80 H134.80 Ca2 Cl0.40 O22 Si4 Zr2'
_chemical_formula_weight         2183.71

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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.421(3)
_cell_length_b                   14.263(4)
_cell_length_c                   19.107(5)
_cell_angle_alpha                103.64(4)
_cell_angle_beta                 95.93(4)
_cell_angle_gamma                113.43(4)
_cell_volume                     2706.7(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    5552
_cell_measurement_theta_min      2.9340
_cell_measurement_theta_max      25.9999

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.409
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.970
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21235
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10648
_reflns_number_gt                7403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10648
_refine_ls_number_parameters     643
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zr1 Zr 0.65797(4) 0.13661(3) 0.66267(2) 0.01374(13) Uani 1 1 d . . . . .
Ca1 Ca 0.65370(8) 0.00091(7) 0.47267(5) 0.0156(2) Uani 1 1 d . . . . .
O3 O 0.5814(3) 0.1202(2) 0.54877(16) 0.0153(7) Uani 1 1 d . . . . .
H3 H 0.5981 0.1781 0.5392 0.023 Uiso 1 1 calc R U . . .
O1 O 0.7016(3) 0.1096(2) 0.75796(16) 0.0184(7) Uani 1 1 d . . . . .
Si1 Si 0.72248(12) 0.08803(10) 0.83657(7) 0.0162(3) Uani 1 1 d . . . . .
C1A C 0.6347(4) 0.1439(3) 0.8994(2) 0.0161(10) Uani 1 1 d . . . . .
C2A C 0.6163(5) 0.1173(4) 0.9655(3) 0.0237(11) Uani 1 1 d . . . . .
H2A H 0.6441 0.0670 0.9768 0.028 Uiso 1 1 calc R U . . .
C3A C 0.5581(5) 0.1637(4) 1.0139(3) 0.0248(11) Uani 1 1 d . . . . .
H3A H 0.5477 0.1458 1.0584 0.030 Uiso 1 1 calc R U . . .
C4A C 0.5157(5) 0.2347(4) 0.9981(3) 0.0252(12) Uani 1 1 d . . . . .
H4A H 0.4769 0.2667 1.0318 0.030 Uiso 1 1 calc R U . . .
C5A C 0.5291(5) 0.2605(4) 0.9326(3) 0.0265(12) Uani 1 1 d . . . . .
H5A H 0.4977 0.3088 0.9210 0.032 Uiso 1 1 calc R U . . .
C6A C 0.5887(4) 0.2152(3) 0.8842(3) 0.0201(11) Uani 1 1 d . . . . .
H6A H 0.5982 0.2335 0.8397 0.024 Uiso 1 1 calc R U . . .
C1B C 0.6583(5) -0.0596(4) 0.8241(3) 0.0200(10) Uani 1 1 d . . . . .
C2B C 0.7154(5) -0.1015(4) 0.8676(3) 0.0262(12) Uani 1 1 d . . . . .
H2B H 0.7916 -0.0540 0.9050 0.031 Uiso 1 1 calc R U . . .
C3B C 0.6655(5) -0.2104(4) 0.8585(3) 0.0336(13) Uani 1 1 d . . . . .
H3B H 0.7087 -0.2362 0.8889 0.040 Uiso 1 1 calc R U . . .
C4B C 0.5544(6) -0.2812(4) 0.8062(3) 0.0358(14) Uani 1 1 d . . . . .
H4B H 0.5176 -0.3558 0.8008 0.043 Uiso 1 1 calc R U . . .
C5B C 0.4986(7) -0.2410(5) 0.7622(4) 0.066(2) Uani 1 1 d . . . . .
H5B H 0.4224 -0.2889 0.7248 0.079 Uiso 1 1 calc R U . . .
C6B C 0.5497(6) -0.1320(4) 0.7705(4) 0.0515(19) Uani 1 1 d . . . . .
H6B H 0.5085 -0.1071 0.7382 0.062 Uiso 1 1 calc R U . . .
C1C C 0.9012(4) 0.1518(3) 0.8821(3) 0.0192(10) Uani 1 1 d . . . . .
C2C C 0.9911(5) 0.1433(4) 0.8404(3) 0.0295(12) Uani 1 1 d . . . . .
H2C H 0.9617 0.1075 0.7888 0.035 Uiso 1 1 calc R U . . .
C3C C 1.1225(5) 0.1860(4) 0.8725(3) 0.0371(14) Uani 1 1 d . . . . .
H3C H 1.1826 0.1792 0.8431 0.044 Uiso 1 1 calc R U . . .
C4C C 1.1666(5) 0.2385(5) 0.9470(3) 0.0416(15) Uani 1 1 d . . . . .
H4C H 1.2570 0.2683 0.9691 0.050 Uiso 1 1 calc R U . . .
C5C C 1.0802(5) 0.2475(4) 0.9891(3) 0.0391(15) Uani 1 1 d . . . . .
H5C H 1.1101 0.2823 1.0408 0.047 Uiso 1 1 calc R U . . .
C6C C 0.9481(5) 0.2060(4) 0.9566(3) 0.0295(12) Uani 1 1 d . . . . .
H6C H 0.8892 0.2151 0.9861 0.035 Uiso 1 1 calc R U . . .
O2 O 0.6537(3) 0.2796(2) 0.70921(17) 0.0212(7) Uani 1 1 d . . . . .
Si2 Si 0.69801(13) 0.40568(10) 0.74710(7) 0.0195(3) Uani 1 1 d . . . . .
C1D C 0.6989(5) 0.4694(4) 0.6709(3) 0.0239(11) Uani 1 1 d . . . . .
C2D C 0.6297(6) 0.5291(4) 0.6642(3) 0.0383(14) Uani 1 1 d . . . . .
H2D H 0.5861 0.5448 0.7019 0.046 Uiso 1 1 calc R U . . .
C3D C 0.6227(6) 0.5670(5) 0.6032(4) 0.0482(17) Uani 1 1 d . . . . .
H3D H 0.5711 0.6045 0.5986 0.058 Uiso 1 1 calc R U . . .
C4D C 0.6899(7) 0.5497(5) 0.5507(4) 0.0484(17) Uani 1 1 d . . . . .
H4D H 0.6872 0.5770 0.5100 0.058 Uiso 1 1 calc R U . . .
C5D C 0.7612(7) 0.4934(5) 0.5561(3) 0.0473(17) Uani 1 1 d . . . . .
H5D H 0.8088 0.4821 0.5196 0.057 Uiso 1 1 calc R U . . .
C6D C 0.7638(5) 0.4528(4) 0.6150(3) 0.0333(13) Uani 1 1 d . . . . .
H6D H 0.8119 0.4120 0.6172 0.040 Uiso 1 1 calc R U . . .
C1E C 0.5812(5) 0.4313(4) 0.8021(3) 0.0206(11) Uani 1 1 d . . . . .
C2E C 0.6224(5) 0.4986(4) 0.8744(3) 0.0220(11) Uani 1 1 d . . . . .
H2E H 0.7128 0.5317 0.8974 0.026 Uiso 1 1 calc R U . . .
C3E C 0.5351(5) 0.5192(4) 0.9143(3) 0.0312(13) Uani 1 1 d . . . . .
H3E H 0.5669 0.5664 0.9634 0.037 Uiso 1 1 calc R U . . .
C4E C 0.4022(6) 0.4715(4) 0.8829(3) 0.0359(14) Uani 1 1 d . . . . .
H4E H 0.3428 0.4855 0.9101 0.043 Uiso 1 1 calc R U . . .
C5E C 0.3581(5) 0.4036(4) 0.8116(3) 0.0351(14) Uani 1 1 d . . . . .
H5E H 0.2673 0.3698 0.7895 0.042 Uiso 1 1 calc R U . . .
C6E C 0.4449(5) 0.3843(4) 0.7723(3) 0.0332(13) Uani 1 1 d . . . . .
H6E H 0.4119 0.3376 0.7231 0.040 Uiso 1 1 calc R U . . .
C1F C 0.8631(5) 0.4734(4) 0.8121(3) 0.0206(11) Uani 1 1 d . . . . .
C2F C 0.9532(5) 0.5786(4) 0.8195(3) 0.0260(12) Uani 1 1 d . . . . .
H2F H 0.9317 0.6172 0.7901 0.031 Uiso 1 1 calc R U . . .
C3F C 1.0732(5) 0.6270(4) 0.8693(3) 0.0304(13) Uani 1 1 d . . . . .
H3F H 1.1333 0.6979 0.8728 0.036 Uiso 1 1 calc R U . . .
C4F C 1.1065(5) 0.5741(4) 0.9135(3) 0.0311(13) Uani 1 1 d . . . . .
H4F H 1.1887 0.6081 0.9475 0.037 Uiso 1 1 calc R U . . .
C5F C 1.0187(5) 0.4709(4) 0.9079(3) 0.0315(13) Uani 1 1 d . . . . .
H5F H 1.0402 0.4337 0.9384 0.038 Uiso 1 1 calc R U . . .
C6F C 0.8993(5) 0.4217(4) 0.8576(3) 0.0273(12) Uani 1 1 d . . . . .
H6F H 0.8404 0.3505 0.8541 0.033 Uiso 1 1 calc R U . . .
O1G O 0.8526(3) 0.2164(2) 0.65472(17) 0.0222(8) Uani 1 1 d . . . . .
C1G C 0.9676(5) 0.2740(4) 0.7106(3) 0.0282(12) Uani 1 1 d . . . . .
H1G1 H 1.0217 0.2341 0.7061 0.034 Uiso 1 1 calc R U . . .
H1G2 H 0.9438 0.2786 0.7592 0.034 Uiso 1 1 calc R U . . .
C2G C 1.0477(5) 0.3852(4) 0.7080(3) 0.0325(13) Uani 1 1 d . . . . .
H2G1 H 0.9898 0.4191 0.6979 0.039 Uiso 1 1 calc R U . . .
H2G2 H 1.1094 0.4295 0.7562 0.039 Uiso 1 1 calc R U . . .
O2G O 1.1190(4) 0.3792(3) 0.6507(2) 0.0530(12) Uani 1 1 d . . . . .
C3G1 C 1.2247(14) 0.4773(12) 0.6542(10) 0.0530(12) Uani 0.5 1 d . . P A 1
H3G1 H 1.2605 0.4674 0.6101 0.079 Uiso 0.5 1 calc R U P A 1
H3G2 H 1.2930 0.4996 0.6983 0.079 Uiso 0.5 1 calc R U P A 1
H3G3 H 1.1935 0.5325 0.6567 0.079 Uiso 0.5 1 calc R U P A 1
C3G2 C 1.1840(14) 0.4895(12) 0.6449(10) 0.0530(12) Uani 0.5 1 d . . P A 2
H3G4 H 1.2335 0.4893 0.6060 0.079 Uiso 0.5 1 calc R U P A 2
H3G5 H 1.2437 0.5380 0.6921 0.079 Uiso 0.5 1 calc R U P A 2
H3G6 H 1.1176 0.5139 0.6328 0.079 Uiso 0.5 1 calc R U P A 2
O1H O 0.6669(3) -0.0025(2) 0.59897(16) 0.0164(7) Uani 1 1 d . . . . .
C1H C 0.7422(5) -0.0524(4) 0.6182(3) 0.0223(11) Uani 1 1 d . . . . .
H1H1 H 0.7408 -0.0549 0.6695 0.027 Uiso 1 1 calc R U . . .
H1H2 H 0.8340 -0.0108 0.6160 0.027 Uiso 1 1 calc R U . . .
C2H C 0.6894(5) -0.1647(4) 0.5663(3) 0.0252(11) Uani 1 1 d . . . . .
H2H1 H 0.7512 -0.1960 0.5742 0.030 Uiso 1 1 calc R U . . .
H2H2 H 0.6043 -0.2108 0.5750 0.030 Uiso 1 1 calc R U . . .
O2H O 0.6736(3) -0.1578(2) 0.49274(18) 0.0244(8) Uani 1 1 d . . . . .
C3H C 0.6130(6) -0.2614(4) 0.4376(3) 0.0388(15) Uani 1 1 d . . . . .
H3H1 H 0.6044 -0.2521 0.3884 0.058 Uiso 1 1 calc R U . . .
H3H2 H 0.6671 -0.2995 0.4416 0.058 Uiso 1 1 calc R U . . .
H3H3 H 0.5260 -0.3030 0.4451 0.058 Uiso 1 1 calc R U . . .
O1I O 0.8847(3) 0.1165(3) 0.53196(18) 0.0266(8) Uani 1 1 d . . . . .
H1I H 0.8790 0.1503 0.5729 0.040 Uiso 1 1 calc R U . . .
C1I C 0.9538(5) 0.1908(4) 0.4949(3) 0.0329(13) Uani 1 1 d . . . . .
H1I1 H 0.9639 0.1512 0.4476 0.040 Uiso 1 1 calc R U . . .
H1I2 H 1.0422 0.2403 0.5258 0.040 Uiso 1 1 calc R U . . .
C2I C 0.8810(5) 0.2536(4) 0.4802(3) 0.0349(14) Uani 1 1 d . . . . .
H2I1 H 0.8764 0.2983 0.5272 0.042 Uiso 1 1 calc R U . . .
H2I2 H 0.9247 0.3010 0.4512 0.042 Uiso 1 1 calc R U . . .
O2I O 0.7528(3) 0.1760(2) 0.43935(19) 0.0265(8) Uani 1 1 d . . . . .
C3I C 0.6721(5) 0.2237(4) 0.4167(3) 0.0338(13) Uani 1 1 d . . . . .
H3I1 H 0.5858 0.1671 0.3890 0.051 Uiso 1 1 calc R U . . .
H3I2 H 0.6624 0.2699 0.4603 0.051 Uiso 1 1 calc R U . . .
H3I3 H 0.7130 0.2666 0.3851 0.051 Uiso 1 1 calc R U . . .
O1J O 0.5424(3) -0.0474(2) 0.34859(16) 0.0157(7) Uani 1 1 d . . . . .
C1J C 0.6238(4) -0.0238(4) 0.2985(3) 0.0230(11) Uani 1 1 d . . . . .
H1J1 H 0.6743 0.0549 0.3107 0.028 Uiso 0.9 1 calc R U P B 1
H1J2 H 0.5695 -0.0511 0.2478 0.028 Uiso 0.9 1 calc R U P B 1
H1J3 H 0.6743 0.0549 0.3107 0.028 Uiso 0.1 1 calc R U P C 2
H1J4 H 0.5695 -0.0511 0.2478 0.028 Uiso 0.1 1 calc R U P C 2
C2J C 0.7157(5) -0.0740(4) 0.3017(3) 0.0298(12) Uani 1 1 d . . . . .
H2J1 H 0.6678 -0.1528 0.2793 0.036 Uiso 1 1 calc R U . . .
H2J2 H 0.7840 -0.0459 0.2742 0.036 Uiso 1 1 calc R U . . .
O2J O 0.7743(3) -0.0479(3) 0.37823(19) 0.0272(8) Uani 1 1 d . . . . .
C3J C 0.8750(5) -0.0816(5) 0.3875(3) 0.0425(15) Uani 1 1 d . . . . .
H3J1 H 0.9113 -0.0632 0.4403 0.064 Uiso 1 1 calc R U . . .
H3J2 H 0.9445 -0.0453 0.3638 0.064 Uiso 1 1 calc R U . . .
H3J3 H 0.8388 -0.1593 0.3649 0.064 Uiso 1 1 calc R U . . .
C1K C 0.8676(10) 0.0971(8) 0.1690(6) 0.090(4) Uani 0.9 1 d . . P D 1
C2K C 0.8140(16) 0.1621(12) 0.2149(7) 0.103(5) Uani 0.9 1 d . . P D 1
H2K H 0.7296 0.1587 0.2019 0.124 Uiso 0.9 1 calc R U P D 1
C3K C 0.9037(11) 0.2274(10) 0.2787(8) 0.089(4) Uani 0.9 1 d . . P D 1
H3K H 0.8767 0.2717 0.3119 0.106 Uiso 0.9 1 calc R U P D 1
C4K C 1.0317(12) 0.2388(7) 0.3029(5) 0.090(3) Uani 0.9 1 d . . P D 1
H4K H 1.0836 0.2871 0.3498 0.108 Uiso 0.9 1 calc R U P D 1
C5K C 1.0795(9) 0.1803(7) 0.2584(5) 0.066(2) Uani 0.9 1 d . . P D 1
H5K H 1.1643 0.1845 0.2718 0.079 Uiso 0.9 1 calc R U P D 1
C6K C 0.9854(9) 0.1074(7) 0.1855(5) 0.066(2) Uani 0.9 1 d . . P D 1
H6K H 1.0145 0.0675 0.1503 0.079 Uiso 0.9 1 calc R U P D 1
C7K C 0.7820(10) 0.0259(7) 0.1032(6) 0.097(4) Uani 0.9 1 d . . P D 1
H7K1 H 0.7775 0.0653 0.0681 0.146 Uiso 0.9 1 calc R U P D 1
H7K2 H 0.6948 -0.0104 0.1125 0.146 Uiso 0.9 1 calc R U P D 1
H7K3 H 0.8131 -0.0273 0.0826 0.146 Uiso 0.9 1 calc R U P D 1
C1L C 0.814(4) 0.159(8) 0.228(3) 0.040 Uiso 0.1 1 d D U P E 2
H1L1 H 0.8161 0.2307 0.2349 0.048 Uiso 0.1 1 calc R U P E 2
H1L2 H 0.7759 0.1294 0.2667 0.048 Uiso 0.1 1 calc R U P E 2
Cl1 Cl 0.968(2) 0.1639(19) 0.2284(14) 0.079(6) Uiso 0.1 1 d D . P E 2
Cl2 Cl 0.728(2) 0.0717(17) 0.1388(12) 0.067(5) Uiso 0.1 1 d D . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Zr1 O1 2.002(3) . ?
Zr1 O2 2.045(3) . ?
Zr1 O3 2.181(3) . ?
Zr1 O1G 2.098(3) . ?
Zr1 O1H 2.116(3) . ?
Zr1 O1J 2.087(3) 2_656 ?
Ca1 O3 2.426(3) . ?
Ca1 O3 2.472(3) 2_656 ?
Ca1 O1H 2.415(3) . ?
Ca1 O1I 2.450(4) . ?
Ca1 O1J 2.371(3) . ?
Ca1 O2H 2.475(3) . ?
Ca1 O2I 2.564(4) . ?
Ca1 O2J 2.514(3) . ?
O3 H3 0.8400 . ?
O1 Si1 1.616(3) . ?
Si1 C1A 1.875(5) . ?
Si1 C1B 1.879(5) . ?
Si1 C1C 1.880(5) . ?
C1A C6A 1.389(6) . ?
C1A C2A 1.413(7) . ?
C2A C3A 1.387(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.363(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.369(7) . ?
C1B C2B 1.380(7) . ?
C2B C3B 1.383(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.368(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.360(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(8) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.380(7) . ?
C1C C2C 1.388(7) . ?
C2C C3C 1.381(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.375(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.361(8) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.391(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O2 Si2 1.613(3) . ?
Si2 C1E 1.874(5) . ?
Si2 C1F 1.879(5) . ?
Si2 C1D 1.888(5) . ?
C1D C6D 1.390(7) . ?
C1D C2D 1.391(7) . ?
C2D C3D 1.403(8) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.360(9) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.364(8) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.384(7) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.391(6) . ?
C1E C6E 1.416(7) . ?
C2E C3E 1.395(7) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.387(7) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.377(8) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.377(7) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.394(7) . ?
C1F C2F 1.405(6) . ?
C2F C3F 1.388(7) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.375(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.384(7) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.388(7) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O1G C1G 1.407(5) . ?
C1G C2G 1.499(7) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G O2G 1.437(6) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
O2G C3G1 1.419(15) . ?
O2G C3G2 1.486(16) . ?
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 1.388(5) . ?
C1H C2H 1.508(6) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H O2H 1.430(6) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
O2H C3H 1.440(5) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O1I C1I 1.433(6) . ?
O1I H1I 0.8400 . ?
C1I C2I 1.496(7) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I O2I 1.431(6) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
O2I C3I 1.433(6) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
O1J C1J 1.407(5) . ?
O1J Zr1 2.087(3) 2_656 ?
C1J C2J 1.491(6) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C1J H1J3 0.9900 . ?
C1J H1J4 0.9900 . ?
C2J O2J 1.438(6) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
O2J C3J 1.423(6) . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
C1K C6K 1.289(12) . ?
C1K C7K 1.385(12) . ?
C1K C2K 1.478(16) . ?
C2K C3K 1.361(16) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.419(14) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.356(13) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.515(13) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C7K H7K1 0.9800 . ?
C7K H7K2 0.9800 . ?
C7K H7K3 0.9800 . ?
C1L Cl1 1.74(2) . ?
C1L Cl2 1.76(2) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?

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
_geom_angle_publ_flag

O1 Zr1 O2 96.08(13) . . ?
O1 Zr1 O1G 95.51(13) . . ?
O1 Zr1 O1H 92.80(12) . . ?
O1 Zr1 O1J 92.36(13) . 2_656 ?
O1 Zr1 O3 164.88(11) . . ?
O2 Zr1 O3 96.45(12) . . ?
O2 Zr1 O1G 90.99(13) . . ?
O2 Zr1 O1J 93.59(13) . 2_656 ?
O1G Zr1 O3 92.70(12) . . ?
O1G Zr1 O1H 84.83(13) . . ?
O1H Zr1 O3 75.29(12) . . ?
O1J Zr1 O3 78.45(12) 2_656 . ?
O1J Zr1 O1G 170.43(12) 2_656 . ?
O1J Zr1 O1H 89.37(12) 2_656 . ?
O3 Ca1 O3 79.85(11) . 2_656 ?
O3 Ca1 O2H 128.74(11) . . ?
O3 Ca1 O2H 81.22(11) 2_656 . ?
O3 Ca1 O1I 92.78(12) . . ?
O3 Ca1 O2I 74.92(11) . . ?
O3 Ca1 O2I 126.76(11) 2_656 . ?
O3 Ca1 O2J 154.42(11) . . ?
O3 Ca1 O2J 116.76(12) 2_656 . ?
O1H Ca1 O3 86.20(11) . 2_656 ?
O1H Ca1 O3 65.66(10) . . ?
O1H Ca1 O2H 65.92(11) . . ?
O1H Ca1 O1I 76.28(12) . . ?
O1H Ca1 O2I 122.36(12) . . ?
O1H Ca1 O2J 131.01(11) . . ?
O2H Ca1 O2I 149.08(12) . . ?
O2H Ca1 O2J 75.23(12) . . ?
O1I Ca1 O3 162.48(11) . 2_656 ?
O1I Ca1 O2H 91.39(12) . . ?
O1I Ca1 O2I 65.14(11) . . ?
O1I Ca1 O2J 76.03(12) . . ?
O1J Ca1 O3 67.72(11) . 2_656 ?
O1J Ca1 O3 107.79(11) . . ?
O1J Ca1 O1H 153.92(11) . . ?
O1J Ca1 O2H 108.07(11) . . ?
O1J Ca1 O1I 129.80(12) . . ?
O1J Ca1 O2I 76.59(12) . . ?
O1J Ca1 O2J 65.74(11) . . ?
O2J Ca1 O2I 79.50(12) . . ?
Zr1 O3 Ca1 105.65(12) . . ?
Zr1 O3 Ca1 103.33(13) . 2_656 ?
Ca1 O3 Ca1 100.15(11) . 2_656 ?
Zr1 O3 H3 115.3 . . ?
Ca1 O3 H3 115.3 . . ?
Ca1 O3 H3 115.3 2_656 . ?
Si1 O1 Zr1 173.9(2) . . ?
O1 Si1 C1A 110.34(19) . . ?
O1 Si1 C1B 110.7(2) . . ?
C1A Si1 C1B 108.7(2) . . ?
O1 Si1 C1C 110.8(2) . . ?
C1A Si1 C1C 109.0(2) . . ?
C1B Si1 C1C 107.2(2) . . ?
C6A C1A C2A 117.4(4) . . ?
C6A C1A Si1 121.5(4) . . ?
C2A C1A Si1 121.0(3) . . ?
C3A C2A C1A 120.8(4) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C4A C3A C2A 120.5(5) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 120.3(5) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 119.5(5) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
C1A C6A C5A 121.5(5) . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C6B C1B C2B 116.3(5) . . ?
C6B C1B Si1 120.7(4) . . ?
C2B C1B Si1 123.0(4) . . ?
C1B C2B C3B 122.3(5) . . ?
C1B C2B H2B 118.9 . . ?
C3B C2B H2B 118.9 . . ?
C4B C3B C2B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C5B C4B C3B 117.6(5) . . ?
C5B C4B H4B 121.2 . . ?
C3B C4B H4B 121.2 . . ?
C4B C5B C6B 121.8(6) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C5B 121.3(5) . . ?
C1B C6B H6B 119.3 . . ?
C5B C6B H6B 119.3 . . ?
C6C C1C C2C 117.6(5) . . ?
C6C C1C Si1 122.7(4) . . ?
C2C C1C Si1 119.7(4) . . ?
C3C C2C C1C 121.2(5) . . ?
C3C C2C H2C 119.4 . . ?
C1C C2C H2C 119.4 . . ?
C4C C3C C2C 120.1(5) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5C C4C C3C 119.8(5) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C4C C5C C6C 120.1(5) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 121.2(5) . . ?
C1C C6C H6C 119.4 . . ?
C5C C6C H6C 119.4 . . ?
Si2 O2 Zr1 162.3(2) . . ?
O2 Si2 C1E 112.6(2) . . ?
O2 Si2 C1F 112.3(2) . . ?
C1E Si2 C1F 106.5(2) . . ?
O2 Si2 C1D 107.8(2) . . ?
C1E Si2 C1D 107.0(2) . . ?
C1F Si2 C1D 110.6(2) . . ?
C6D C1D C2D 115.9(5) . . ?
C6D C1D Si2 120.8(4) . . ?
C2D C1D Si2 123.2(4) . . ?
C1D C2D C3D 121.7(6) . . ?
C1D C2D H2D 119.2 . . ?
C3D C2D H2D 119.2 . . ?
C4D C3D C2D 119.7(6) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C3D C4D C5D 120.3(6) . . ?
C3D C4D H4D 119.9 . . ?
C5D C4D H4D 119.9 . . ?
C4D C5D C6D 119.7(6) . . ?
C4D C5D H5D 120.1 . . ?
C6D C5D H5D 120.1 . . ?
C5D C6D C1D 122.6(5) . . ?
C5D C6D H6D 118.7 . . ?
C1D C6D H6D 118.7 . . ?
C2E C1E C6E 115.4(4) . . ?
C2E C1E Si2 122.5(4) . . ?
C6E C1E Si2 122.1(4) . . ?
C1E C2E C3E 122.1(5) . . ?
C1E C2E H2E 119.0 . . ?
C3E C2E H2E 119.0 . . ?
C4E C3E C2E 120.6(5) . . ?
C4E C3E H3E 119.7 . . ?
C2E C3E H3E 119.7 . . ?
C5E C4E C3E 118.8(5) . . ?
C5E C4E H4E 120.6 . . ?
C3E C4E H4E 120.6 . . ?
C6E C5E C4E 120.3(5) . . ?
C6E C5E H5E 119.8 . . ?
C4E C5E H5E 119.8 . . ?
C5E C6E C1E 122.8(5) . . ?
C5E C6E H6E 118.6 . . ?
C1E C6E H6E 118.6 . . ?
C6F C1F C2F 116.9(4) . . ?
C6F C1F Si2 120.7(3) . . ?
C2F C1F Si2 122.4(4) . . ?
C3F C2F C1F 120.8(5) . . ?
C3F C2F H2F 119.6 . . ?
C1F C2F H2F 119.6 . . ?
C4F C3F C2F 121.1(5) . . ?
C4F C3F H3F 119.5 . . ?
C2F C3F H3F 119.5 . . ?
C3F C4F C5F 119.2(5) . . ?
C3F C4F H4F 120.4 . . ?
C5F C4F H4F 120.4 . . ?
C4F C5F C6F 120.0(5) . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 122.0(5) . . ?
C5F C6F H6F 119.0 . . ?
C1F C6F H6F 119.0 . . ?
C1G O1G Zr1 129.8(3) . . ?
O1G C1G C2G 113.5(4) . . ?
O1G C1G H1G1 108.9 . . ?
C2G C1G H1G1 108.9 . . ?
O1G C1G H1G2 108.9 . . ?
C2G C1G H1G2 108.9 . . ?
H1G1 C1G H1G2 107.7 . . ?
O2G C2G C1G 108.9(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 . . ?
C3G1 O2G C2G 115.3(8) . . ?
C2G O2G C3G2 106.4(7) . . ?
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 Zr1 128.6(3) . . ?
C1H O1H Ca1 112.8(3) . . ?
Zr1 O1H Ca1 108.20(13) . . ?
O1H C1H C2H 110.1(4) . . ?
O1H C1H H1H1 109.6 . . ?
C2H C1H H1H1 109.6 . . ?
O1H C1H H1H2 109.6 . . ?
C2H C1H H1H2 109.6 . . ?
H1H1 C1H H1H2 108.2 . . ?
O2H C2H C1H 107.2(4) . . ?
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 . . ?
C2H O2H C3H 112.8(4) . . ?
C2H O2H Ca1 118.6(3) . . ?
C3H O2H Ca1 122.5(3) . . ?
O2H C3H H3H1 109.5 . . ?
O2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
O2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C1I O1I Ca1 115.1(3) . . ?
C1I O1I H1I 109.5 . . ?
Ca1 O1I H1I 101.4 . . ?
O1I C1I C2I 110.3(4) . . ?
O1I C1I H1I1 109.6 . . ?
C2I C1I H1I1 109.6 . . ?
O1I C1I H1I2 109.6 . . ?
C2I C1I H1I2 109.6 . . ?
H1I1 C1I H1I2 108.1 . . ?
O2I C2I C1I 105.8(4) . . ?
O2I C2I H2I1 110.6 . . ?
C1I C2I H2I1 110.6 . . ?
O2I C2I H2I2 110.6 . . ?
C1I C2I H2I2 110.6 . . ?
H2I1 C2I H2I2 108.7 . . ?
C2I O2I C3I 112.9(4) . . ?
C2I O2I Ca1 117.3(3) . . ?
C3I O2I Ca1 120.9(3) . . ?
O2I C3I H3I1 109.5 . . ?
O2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
O2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
C1J O1J Zr1 134.2(3) . 2_656 ?
C1J O1J Ca1 115.1(3) . . ?
Zr1 O1J Ca1 109.98(13) 2_656 . ?
O1J C1J C2J 110.5(4) . . ?
O1J C1J H1J1 109.6 . . ?
C2J C1J H1J1 109.6 . . ?
O1J C1J H1J2 109.6 . . ?
C2J C1J H1J2 109.6 . . ?
H1J1 C1J H1J2 108.1 . . ?
O1J C1J H1J3 109.6 . . ?
C2J C1J H1J3 109.6 . . ?
O1J C1J H1J4 109.6 . . ?
C2J C1J H1J4 109.6 . . ?
H1J3 C1J H1J4 108.1 . . ?
O2J C2J C1J 107.3(4) . . ?
O2J C2J H2J1 110.3 . . ?
C1J C2J H2J1 110.3 . . ?
O2J C2J H2J2 110.3 . . ?
C1J C2J H2J2 110.3 . . ?
H2J1 C2J H2J2 108.5 . . ?
C3J O2J C2J 112.2(4) . . ?
C3J O2J Ca1 127.8(3) . . ?
C2J O2J Ca1 117.7(3) . . ?
O2J C3J H3J1 109.5 . . ?
O2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
O2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
C6K C1K C7K 121.6(14) . . ?
C6K C1K C2K 124.2(11) . . ?
C7K C1K C2K 114.1(12) . . ?
C3K C2K C1K 109.8(13) . . ?
C3K C2K H2K 125.1 . . ?
C1K C2K H2K 125.1 . . ?
C2K C3K C4K 129.3(13) . . ?
C2K C3K H3K 115.3 . . ?
C4K C3K H3K 115.3 . . ?
C5K C4K C3K 119.4(10) . . ?
C5K C4K H4K 120.3 . . ?
C3K C4K H4K 120.3 . . ?
C4K C5K C6K 114.0(9) . . ?
C4K C5K H5K 123.0 . . ?
C6K C5K H5K 123.0 . . ?
C1K C6K C5K 123.0(10) . . ?
C1K C6K H6K 118.5 . . ?
C5K C6K H6K 118.5 . . ?
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 . . ?
Cl1 C1L Cl2 101(2) . . ?
Cl1 C1L H1L1 111.5 . . ?
Cl2 C1L H1L1 111.5 . . ?
Cl1 C1L H1L2 111.5 . . ?
Cl2 C1L H1L2 111.5 . . ?
H1L1 C1L H1L2 109.3 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 C1A C6A -14.5(4) . . . . ?
C1B Si1 C1A C6A -136.1(4) . . . . ?
C1C Si1 C1A C6A 107.4(4) . . . . ?
O1 Si1 C1A C2A 167.5(3) . . . . ?
C1B Si1 C1A C2A 45.9(4) . . . . ?
C1C Si1 C1A C2A -70.6(4) . . . . ?
C6A C1A C2A C3A -1.9(7) . . . . ?
Si1 C1A C2A C3A 176.2(4) . . . . ?
C1A C2A C3A C4A 1.0(7) . . . . ?
C2A C3A C4A C5A 0.7(7) . . . . ?
C3A C4A C5A C6A -1.5(7) . . . . ?
C2A C1A C6A C5A 1.2(7) . . . . ?
Si1 C1A C6A C5A -176.9(4) . . . . ?
C4A C5A C6A C1A 0.4(7) . . . . ?
O1 Si1 C1B C6B -34.8(6) . . . . ?
C1A Si1 C1B C6B 86.6(5) . . . . ?
C1C Si1 C1B C6B -155.7(5) . . . . ?
O1 Si1 C1B C2B 145.6(4) . . . . ?
C1A Si1 C1B C2B -93.0(4) . . . . ?
C1C Si1 C1B C2B 24.7(5) . . . . ?
C6B C1B C2B C3B -0.8(8) . . . . ?
Si1 C1B C2B C3B 178.8(4) . . . . ?
C1B C2B C3B C4B -1.3(8) . . . . ?
C2B C3B C4B C5B 2.3(9) . . . . ?
C3B C4B C5B C6B -1.4(11) . . . . ?
C2B C1B C6B C5B 1.8(10) . . . . ?
Si1 C1B C6B C5B -177.8(6) . . . . ?
C4B C5B C6B C1B -0.8(12) . . . . ?
O1 Si1 C1C C6C 138.0(4) . . . . ?
C1A Si1 C1C C6C 16.4(5) . . . . ?
C1B Si1 C1C C6C -101.1(4) . . . . ?
O1 Si1 C1C C2C -43.2(4) . . . . ?
C1A Si1 C1C C2C -164.8(4) . . . . ?
C1B Si1 C1C C2C 77.7(4) . . . . ?
C6C C1C C2C C3C 1.1(7) . . . . ?
Si1 C1C C2C C3C -177.8(4) . . . . ?
C1C C2C C3C C4C -0.2(8) . . . . ?
C2C C3C C4C C5C 0.4(9) . . . . ?
C3C C4C C5C C6C -1.4(9) . . . . ?
C2C C1C C6C C5C -2.1(8) . . . . ?
Si1 C1C C6C C5C 176.7(4) . . . . ?
C4C C5C C6C C1C 2.3(8) . . . . ?
Zr1 O2 Si2 C1E -155.3(6) . . . . ?
Zr1 O2 Si2 C1F -35.1(7) . . . . ?
Zr1 O2 Si2 C1D 87.0(7) . . . . ?
O2 Si2 C1D C6D -50.6(5) . . . . ?
C1E Si2 C1D C6D -171.9(4) . . . . ?
C1F Si2 C1D C6D 72.5(4) . . . . ?
O2 Si2 C1D C2D 125.3(4) . . . . ?
C1E Si2 C1D C2D 4.0(5) . . . . ?
C1F Si2 C1D C2D -111.5(5) . . . . ?
C6D C1D C2D C3D 2.1(8) . . . . ?
Si2 C1D C2D C3D -174.0(4) . . . . ?
C1D C2D C3D C4D -3.2(9) . . . . ?
C2D C3D C4D C5D 1.7(10) . . . . ?
C3D C4D C5D C6D 0.7(10) . . . . ?
C4D C5D C6D C1D -1.7(9) . . . . ?
C2D C1D C6D C5D 0.3(8) . . . . ?
Si2 C1D C6D C5D 176.6(5) . . . . ?
O2 Si2 C1E C2E 129.7(4) . . . . ?
C1F Si2 C1E C2E 6.3(5) . . . . ?
C1D Si2 C1E C2E -112.0(4) . . . . ?
O2 Si2 C1E C6E -51.2(5) . . . . ?
C1F Si2 C1E C6E -174.7(4) . . . . ?
C1D Si2 C1E C6E 67.1(4) . . . . ?
C6E C1E C2E C3E -0.7(7) . . . . ?
Si2 C1E C2E C3E 178.4(4) . . . . ?
C1E C2E C3E C4E 0.7(8) . . . . ?
C2E C3E C4E C5E -0.1(8) . . . . ?
C3E C4E C5E C6E -0.5(9) . . . . ?
C4E C5E C6E C1E 0.6(9) . . . . ?
C2E C1E C6E C5E 0.1(8) . . . . ?
Si2 C1E C6E C5E -179.1(4) . . . . ?
O2 Si2 C1F C6F -39.0(5) . . . . ?
C1E Si2 C1F C6F 84.6(4) . . . . ?
C1D Si2 C1F C6F -159.5(4) . . . . ?
O2 Si2 C1F C2F 143.5(4) . . . . ?
C1E Si2 C1F C2F -92.8(4) . . . . ?
C1D Si2 C1F C2F 23.0(5) . . . . ?
C6F C1F C2F C3F 1.0(7) . . . . ?
Si2 C1F C2F C3F 178.6(4) . . . . ?
C1F C2F C3F C4F -1.0(8) . . . . ?
C2F C3F C4F C5F 0.2(8) . . . . ?
C3F C4F C5F C6F 0.5(8) . . . . ?
C4F C5F C6F C1F -0.5(8) . . . . ?
C2F C1F C6F C5F -0.3(8) . . . . ?
Si2 C1F C6F C5F -177.8(4) . . . . ?
Zr1 O1G C1G C2G -126.6(4) . . . . ?
O1G C1G C2G O2G -78.2(5) . . . . ?
C1G C2G O2G C3G1 -163.6(8) . . . . ?
C1G C2G O2G C3G2 173.6(7) . . . . ?
Zr1 O1H C1H C2H 163.2(3) . . . . ?
Ca1 O1H C1H C2H -56.5(4) . . . . ?
O1H C1H C2H O2H 50.1(5) . . . . ?
C1H C2H O2H C3H -175.0(4) . . . . ?
C1H C2H O2H Ca1 -21.8(5) . . . . ?
Ca1 O1I C1I C2I 51.8(5) . . . . ?
O1I C1I C2I O2I -55.9(6) . . . . ?
C1I C2I O2I C3I -176.3(4) . . . . ?
C1I C2I O2I Ca1 35.9(5) . . . . ?
Zr1 O1J C1J C2J -113.8(4) 2_656 . . . ?
Ca1 O1J C1J C2J 55.3(4) . . . . ?
O1J C1J C2J O2J -48.6(5) . . . . ?
C1J C2J O2J C3J -173.4(4) . . . . ?
C1J C2J O2J Ca1 22.5(5) . . . . ?
C6K C1K C2K C3K -4.5(16) . . . . ?
C7K C1K C2K C3K 178.6(9) . . . . ?
C1K C2K C3K C4K 0.6(17) . . . . ?
C2K C3K C4K C5K 1.3(17) . . . . ?
C3K C4K C5K C6K 0.2(12) . . . . ?
C7K C1K C6K C5K -176.9(8) . . . . ?
C2K C1K C6K C5K 6.4(15) . . . . ?
C4K C5K C6K C1K -4.0(13) . . . . ?

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
O1I H1I O1G 0.84 1.75 2.585(5) 175.0 .

_refine_diff_density_max         0.584
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.119

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3x2C7H8
_database_code_depnum_ccdc_archive 'CCDC 1864521'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H130 O25 Si4 Sr4 Ti2, 2(C7 H8)'
_chemical_formula_sum            'C116 H146 O25 Si4 Sr4 Ti2'
_chemical_formula_weight         2498.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.359(4)
_cell_length_b                   15.235(6)
_cell_length_c                   15.870(6)
_cell_angle_alpha                112.91(3)
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90.47(3)
_cell_volume                     2970(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    7954
_cell_measurement_theta_min      2.7920
_cell_measurement_theta_max      28.7988

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.020
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.622
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.699
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22615
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12686
_reflns_number_gt                9912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+2.0059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12686
_refine_ls_number_parameters     746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.53751(2) 0.69585(2) 0.54052(2) 0.01583(7) Uani 1 1 d . . . . .
Sr2 Sr 0.41284(2) 0.54933(2) 0.67172(2) 0.01684(7) Uani 1 1 d . . . . .
Ti1 Ti 0.62907(3) 0.49265(3) 0.55483(3) 0.01622(11) Uani 1 1 d . . . . .
O3 O 0.5000 0.5000 0.5000 0.0171(6) Uani 1 2 d S . P D .
O1 O 0.38076(14) 0.67036(13) 0.81278(13) 0.0239(4) Uani 1 1 d . . . . .
Si1 Si 0.36953(6) 0.72841(5) 0.91914(5) 0.01995(17) Uani 1 1 d . . . . .
C1A C 0.4945(2) 0.78128(19) 0.98132(19) 0.0216(6) Uani 1 1 d . . . . .
C2A1 C 0.5800(8) 0.7182(6) 0.9667(10) 0.027(2) Uani 0.53(3) 1 d . . P A 1
H2A1 H 0.5683 0.6520 0.9315 0.032 Uiso 0.53(3) 1 calc R U P A 1
C3A1 C 0.6768(8) 0.7501(6) 1.0014(11) 0.029(2) Uani 0.53(3) 1 d . . P A 1
H3A1 H 0.7310 0.7079 0.9905 0.034 Uiso 0.53(3) 1 calc R U P A 1
C2A2 C 0.5572(9) 0.7280(7) 1.0077(13) 0.031(3) Uani 0.47(3) 1 d . . P A 2
H2A2 H 0.5363 0.6655 1.0002 0.037 Uiso 0.47(3) 1 calc R U P A 2
C3A2 C 0.6526(9) 0.7625(8) 1.0460(14) 0.037(3) Uani 0.47(3) 1 d . . P A 2
H3A2 H 0.6936 0.7238 1.0674 0.044 Uiso 0.47(3) 1 calc R U P A 2
C4A C 0.6907(2) 0.8501(2) 1.0546(2) 0.0360(8) Uani 1 1 d . . . . .
H4A H 0.7508 0.8740 1.0917 0.043 Uiso 1 1 calc R U . A 1
C5A C 0.6183(2) 0.9106(2) 1.0518(2) 0.0404(9) Uani 1 1 d . . . . .
H5A H 0.6335 0.9771 1.0748 0.048 Uiso 1 1 calc R U . . .
C6A C 0.5221(2) 0.8769(2) 1.0159(3) 0.0427(9) Uani 1 1 d . . . . .
H6A H 0.4731 0.9214 1.0150 0.051 Uiso 1 1 calc R U . . .
C1B C 0.3204(2) 0.6495(2) 0.9764(2) 0.0288(7) Uani 1 1 d . . . . .
C2B1 C 0.3615(5) 0.5556(5) 0.9471(6) 0.0275(18) Uani 0.506(9) 1 d . . P B 1
H2B1 H 0.4067 0.5352 0.8994 0.033 Uiso 0.506(9) 1 calc R U P B 1
C3B1 C 0.3345(5) 0.4962(5) 0.9891(6) 0.035(2) Uani 0.506(9) 1 d . . P B 1
H3B1 H 0.3620 0.4349 0.9727 0.042 Uiso 0.506(9) 1 calc R U P B 1
C2B2 C 0.3857(5) 0.5912(5) 1.0083(6) 0.029(2) Uani 0.494(9) 1 d . . P B 2
H2B2 H 0.4548 0.5898 0.9967 0.035 Uiso 0.494(9) 1 calc R U P B 2
C3B2 C 0.3514(5) 0.5375(5) 1.0550(6) 0.030(2) Uani 0.494(9) 1 d . . P B 2
H3B2 H 0.3973 0.5046 1.0791 0.036 Uiso 0.494(9) 1 calc R U P B 2
C4B C 0.2566(3) 0.5327(3) 1.0651(3) 0.0567(12) Uani 1 1 d . . . . .
H4B H 0.2489 0.5049 1.1087 0.068 Uiso 1 1 calc R U . B 1
C5B C 0.2018(3) 0.6056(2) 1.0645(2) 0.0404(8) Uani 1 1 d . . . . .
H5B H 0.1407 0.6183 1.0946 0.048 Uiso 1 1 calc R U . . .
C6B C 0.2329(2) 0.6629(2) 1.0204(2) 0.0302(7) Uani 1 1 d . . . . .
H6B H 0.1918 0.7136 1.0207 0.036 Uiso 1 1 calc R U . . .
C1C C 0.2802(2) 0.82966(19) 0.94263(19) 0.0210(6) Uani 1 1 d . . . . .
C2C C 0.2222(2) 0.8399(2) 0.8706(2) 0.0238(6) Uani 1 1 d . . . . .
H2C H 0.2294 0.7960 0.8095 0.029 Uiso 1 1 calc R U . . .
C3C C 0.1546(2) 0.9126(2) 0.8867(2) 0.0282(7) Uani 1 1 d . . . . .
H3C H 0.1162 0.9177 0.8368 0.034 Uiso 1 1 calc R U . . .
C4C C 0.1429(2) 0.9776(2) 0.9747(2) 0.0297(7) Uani 1 1 d . . . . .
H4C H 0.0969 1.0275 0.9855 0.036 Uiso 1 1 calc R U . . .
C5C C 0.1991(2) 0.9695(2) 1.0472(2) 0.0303(7) Uani 1 1 d . . . . .
H5C H 0.1916 1.0139 1.1081 0.036 Uiso 1 1 calc R U . . .
C6C C 0.2662(2) 0.89660(19) 1.0309(2) 0.0250(6) Uani 1 1 d . . . . .
H6C H 0.3039 0.8919 1.0814 0.030 Uiso 1 1 calc R U . . .
O2 O 0.63737(13) 0.80670(12) 0.50951(12) 0.0188(4) Uani 1 1 d . . . . .
Si2 Si 0.72655(5) 0.88376(5) 0.54343(5) 0.01660(16) Uani 1 1 d . . . . .
C1D C 0.8422(2) 0.84269(18) 0.5910(2) 0.0210(6) Uani 1 1 d . . . . .
C2D C 0.8486(2) 0.8516(2) 0.6822(2) 0.0276(7) Uani 1 1 d . . . . .
H2D H 0.7974 0.8836 0.7211 0.033 Uiso 1 1 calc R U . . .
C3D C 0.9279(3) 0.8150(2) 0.7176(2) 0.0377(8) Uani 1 1 d . . . . .
H3D H 0.9306 0.8224 0.7800 0.045 Uiso 1 1 calc R U . . .
C4D C 1.0030(2) 0.7677(2) 0.6614(3) 0.0393(9) Uani 1 1 d . . . . .
H4D H 1.0573 0.7427 0.6853 0.047 Uiso 1 1 calc R U . . .
C5D C 0.9987(2) 0.7570(2) 0.5713(2) 0.0320(8) Uani 1 1 d . . . . .
H5D H 1.0496 0.7241 0.5325 0.038 Uiso 1 1 calc R U . . .
C6D C 0.9193(2) 0.79475(19) 0.5369(2) 0.0252(7) Uani 1 1 d . . . . .
H6D H 0.9177 0.7876 0.4747 0.030 Uiso 1 1 calc R U . . .
C1E C 0.7659(2) 0.92095(18) 0.44918(19) 0.0186(6) Uani 1 1 d . . . . .
C2E C 0.8531(2) 0.97492(19) 0.4554(2) 0.0239(6) Uani 1 1 d . . . . .
H2E H 0.9011 0.9857 0.5050 0.029 Uiso 1 1 calc R U . . .
C3E C 0.8718(2) 1.0132(2) 0.3913(2) 0.0303(7) Uani 1 1 d . . . . .
H3E H 0.9319 1.0494 0.3974 0.036 Uiso 1 1 calc R U . . .
C4E C 0.8030(3) 0.9986(2) 0.3184(2) 0.0371(8) Uani 1 1 d . . . . .
H4E H 0.8151 1.0256 0.2750 0.045 Uiso 1 1 calc R U . . .
C5E C 0.7164(2) 0.9444(2) 0.3094(2) 0.0346(8) Uani 1 1 d . . . . .
H5E H 0.6691 0.9336 0.2593 0.042 Uiso 1 1 calc R U . . .
C6E C 0.6982(2) 0.9055(2) 0.3736(2) 0.0265(7) Uani 1 1 d . . . . .
H6E H 0.6388 0.8678 0.3662 0.032 Uiso 1 1 calc R U . . .
C1F C 0.6941(2) 0.99892(18) 0.63915(18) 0.0185(6) Uani 1 1 d . . . . .
C2F C 0.7685(2) 1.06739(19) 0.68935(19) 0.0239(6) Uani 1 1 d . . . . .
H2F H 0.8366 1.0546 0.6760 0.029 Uiso 1 1 calc R U . . .
C3F C 0.7457(2) 1.1530(2) 0.7578(2) 0.0255(7) Uani 1 1 d . . . . .
H3F H 0.7977 1.1982 0.7905 0.031 Uiso 1 1 calc R U . . .
C4F C 0.6467(2) 1.1729(2) 0.7786(2) 0.0295(7) Uani 1 1 d . . . . .
H4F H 0.6307 1.2317 0.8254 0.035 Uiso 1 1 calc R U . . .
C5F C 0.5721(2) 1.1069(2) 0.7309(2) 0.0308(7) Uani 1 1 d . . . . .
H5F H 0.5043 1.1203 0.7452 0.037 Uiso 1 1 calc R U . . .
C6F C 0.5948(2) 1.0207(2) 0.6620(2) 0.0253(6) Uani 1 1 d . . . . .
H6F H 0.5422 0.9758 0.6300 0.030 Uiso 1 1 calc R U . . .
O1G O 0.55402(13) 0.41948(12) 0.61354(13) 0.0192(4) Uani 1 1 d . . . . .
C1G C 0.5855(2) 0.4028(2) 0.6928(2) 0.0256(7) Uani 1 1 d . . . . .
H1G1 H 0.6048 0.4641 0.7439 0.031 Uiso 1 1 calc R U . . .
H1G2 H 0.6447 0.3620 0.6801 0.031 Uiso 1 1 calc R U . . .
C2G C 0.5014(2) 0.3547(2) 0.7191(2) 0.0335(8) Uani 1 1 d . . . . .
H2G1 H 0.4885 0.2895 0.6721 0.040 Uiso 1 1 calc R U . C 1
H2G2 H 0.5194 0.3499 0.7785 0.040 Uiso 1 1 calc R U . C 1
O2G1 O 0.4121(15) 0.4110(13) 0.7266(11) 0.023(2) Uani 0.54(3) 1 d . . P D 1
C3G1 C 0.3264(6) 0.3591(8) 0.7378(13) 0.033(3) Uani 0.54(3) 1 d . . P D 1
H3G1 H 0.3065 0.3069 0.6793 0.049 Uiso 0.54(3) 1 calc R U P D 1
H3G2 H 0.2705 0.4022 0.7579 0.049 Uiso 0.54(3) 1 calc R U P D 1
H3G3 H 0.3439 0.3328 0.7839 0.049 Uiso 0.54(3) 1 calc R U P D 1
O2G2 O 0.4256(19) 0.4241(17) 0.7541(13) 0.031(3) Uani 0.46(3) 1 d . . P D 2
C3G2 C 0.3425(9) 0.3925(12) 0.7892(14) 0.038(3) Uani 0.46(3) 1 d . . P D 2
H3G4 H 0.3143 0.3325 0.7429 0.057 Uiso 0.46(3) 1 calc R U P D 2
H3G5 H 0.2911 0.4408 0.8044 0.057 Uiso 0.46(3) 1 calc R U P D 2
H3G6 H 0.3652 0.3825 0.8445 0.057 Uiso 0.46(3) 1 calc R U P D 2
O1H O 0.58943(13) 0.61275(12) 0.65540(12) 0.0186(4) Uani 1 1 d . . . . .
C1H C 0.6567(2) 0.68261(19) 0.7196(2) 0.0241(6) Uani 1 1 d . . . . .
H1H1 H 0.7083 0.7014 0.6868 0.029 Uiso 1 1 calc R U . . .
H1H2 H 0.6909 0.6557 0.7606 0.029 Uiso 1 1 calc R U . . .
C2H C 0.5998(2) 0.7687(2) 0.77550(19) 0.0245(6) Uani 1 1 d . . . . .
H2H1 H 0.5509 0.7511 0.8115 0.029 Uiso 1 1 calc R U . . .
H2H2 H 0.6467 0.8185 0.8186 0.029 Uiso 1 1 calc R U . . .
O2H O 0.54837(15) 0.80391(13) 0.71376(14) 0.0274(5) Uani 1 1 d . . . . .
C3H C 0.4836(3) 0.8791(2) 0.7624(2) 0.0345(8) Uani 1 1 d . . . . .
H3H1 H 0.4379 0.8566 0.7966 0.052 Uiso 1 1 calc R U . . .
H3H2 H 0.4445 0.8983 0.7186 0.052 Uiso 1 1 calc R U . . .
H3H3 H 0.5240 0.9338 0.8051 0.052 Uiso 1 1 calc R U . . .
O1I O 0.32723(13) 0.43136(12) 0.51534(13) 0.0177(4) Uani 1 1 d . . . . .
C1I C 0.22903(19) 0.39552(18) 0.5180(2) 0.0212(6) Uani 1 1 d . . . . .
H1I1 H 0.2343 0.3425 0.5391 0.025 Uiso 1 1 calc R U . . .
H1I2 H 0.1965 0.3698 0.4553 0.025 Uiso 1 1 calc R U . . .
C2I C 0.1645(2) 0.4711(2) 0.5807(2) 0.0250(6) Uani 1 1 d . . . . .
H2I1 H 0.1493 0.5194 0.5549 0.030 Uiso 1 1 calc R U . . .
H2I2 H 0.1004 0.4420 0.5874 0.030 Uiso 1 1 calc R U . . .
O2I O 0.21824(14) 0.51507(14) 0.66823(14) 0.0270(5) Uani 1 1 d . . . . .
C3I C 0.1550(2) 0.5647(2) 0.7394(2) 0.0332(8) Uani 1 1 d . . . . .
H3I1 H 0.1135 0.6079 0.7212 0.050 Uiso 1 1 calc R U . . .
H3I2 H 0.1961 0.6017 0.7954 0.050 Uiso 1 1 calc R U . . .
H3I3 H 0.1116 0.5189 0.7510 0.050 Uiso 1 1 calc R U . . .
O1J O 0.36204(13) 0.62706(12) 0.55743(13) 0.0180(4) Uani 1 1 d . . . . .
C1J C 0.2863(2) 0.69662(18) 0.5787(2) 0.0228(6) Uani 1 1 d . . . . .
H1J1 H 0.2960 0.7403 0.6440 0.027 Uiso 1 1 calc R U . . .
H1J2 H 0.2196 0.6643 0.5696 0.027 Uiso 1 1 calc R U . . .
C2J C 0.2888(2) 0.75392(19) 0.5194(2) 0.0251(7) Uani 1 1 d . . . . .
H2J1 H 0.2719 0.7119 0.4546 0.030 Uiso 1 1 calc R U . . .
H2J2 H 0.2387 0.8044 0.5388 0.030 Uiso 1 1 calc R U . . .
O2J O 0.38658(14) 0.79600(13) 0.52838(13) 0.0228(4) Uani 1 1 d . . . . .
C3J C 0.3910(2) 0.85667(19) 0.4781(2) 0.0262(7) Uani 1 1 d . . . . .
H3J1 H 0.3651 0.8213 0.4147 0.039 Uiso 1 1 calc R U . . .
H3J2 H 0.4607 0.8775 0.4786 0.039 Uiso 1 1 calc R U . . .
H3J3 H 0.3502 0.9125 0.5068 0.039 Uiso 1 1 calc R U . . .
O1K O 0.75272(13) 0.49206(13) 0.60706(13) 0.0236(4) Uani 1 1 d . . . . .
C1K C 0.8484(2) 0.5139(2) 0.6531(2) 0.0343(8) Uani 1 1 d . . . . .
H1K1 H 0.8495 0.5794 0.7007 0.041 Uiso 1 1 calc R U . . .
H1K2 H 0.8989 0.5119 0.6089 0.041 Uiso 1 1 calc R U . . .
C2K C 0.8762(2) 0.4458(2) 0.6970(2) 0.0370(8) Uani 1 1 d . . . . .
H2K1 H 0.9364 0.4706 0.7394 0.044 Uiso 1 1 calc R U . . .
H2K2 H 0.8205 0.4382 0.7326 0.044 Uiso 1 1 calc R U . . .
O2K O 0.89612(16) 0.35747(16) 0.62772(16) 0.0378(6) Uani 1 1 d . . . . .
C3K C 0.9052(3) 0.2835(3) 0.6606(3) 0.0669(13) Uani 1 1 d . . . . .
H3K1 H 0.9580 0.3012 0.7102 0.100 Uiso 1 1 calc R U . . .
H3K2 H 0.9227 0.2245 0.6106 0.100 Uiso 1 1 calc R U . . .
H3K3 H 0.8414 0.2736 0.6838 0.100 Uiso 1 1 calc R U . . .
C1L C 0.9674(3) 0.7193(3) 0.0145(3) 0.0558(11) Uani 1 1 d . . . . .
C2L C 0.9954(3) 0.8112(3) 0.0689(4) 0.0617(12) Uani 1 1 d . . . . .
H2L H 1.0289 0.8494 0.0433 0.074 Uiso 1 1 calc R U . . .
C3L C 0.9759(4) 0.8493(4) 0.1604(4) 0.0864(19) Uani 1 1 d . . . . .
H3L H 0.9955 0.9132 0.1985 0.104 Uiso 1 1 calc R U . . .
C4L C 0.9270(4) 0.7915(5) 0.1948(4) 0.0824(18) Uani 1 1 d . . . . .
H4L H 0.9104 0.8184 0.2570 0.099 Uiso 1 1 calc R U . . .
C5L C 0.9019(3) 0.7011(5) 0.1464(4) 0.0849(17) Uani 1 1 d . . . . .
H5L H 0.8713 0.6628 0.1734 0.102 Uiso 1 1 calc R U . . .
C6L C 0.9223(3) 0.6639(4) 0.0529(4) 0.0713(14) Uani 1 1 d . . . . .
H6L H 0.9045 0.5992 0.0159 0.086 Uiso 1 1 calc R U . . .
C7L C 0.9862(6) 0.6808(6) -0.0847(4) 0.142(3) Uani 1 1 d . . . . .
H7L1 H 1.0183 0.6191 -0.1015 0.213 Uiso 1 1 calc R U . . .
H7L2 H 1.0304 0.7254 -0.0972 0.213 Uiso 1 1 calc R U . . .
H7L3 H 0.9224 0.6724 -0.1208 0.213 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O2 2.356(2) . ?
Sr1 O3 2.8311(12) . ?
Sr1 O1G 2.620(2) 2_666 ?
Sr1 O1I 2.588(2) 2_666 ?
Sr1 O1J 2.629(2) . ?
Sr1 O2J 2.582(2) . ?
Sr1 O1H 2.662(2) . ?
Sr1 O2H 2.592(2) . ?
Sr2 O1 2.344(2) . ?
Sr2 O3 2.8466(12) . ?
Sr2 O1G 2.673(2) . ?
Sr2 O2G2 2.70(2) . ?
Sr2 O2G1 2.575(19) . ?
Sr2 O1H 2.605(2) . ?
Sr2 O1I 2.625(2) . ?
Sr2 O2I 2.641(2) . ?
Sr2 O1J 2.590(2) . ?
Ti1 O3 1.9137(8) . ?
Ti1 O1K 1.8101(19) . ?
Ti1 O1G 2.001(2) . ?
Ti1 O1H 2.002(2) . ?
Ti1 O1I 1.996(2) 2_666 ?
Ti1 O1J 2.003(2) 2_666 ?
O1 Si1 1.588(2) . ?
Si1 C1C 1.890(3) . ?
Si1 C1A 1.896(3) . ?
Si1 C1B 1.898(3) . ?
C1A C2A2 1.332(10) . ?
C1A C6A 1.380(4) . ?
C1A C2A1 1.467(10) . ?
C2A1 C3A1 1.385(11) . ?
C2A1 H2A1 0.9500 . ?
C3A1 C4A 1.430(10) . ?
C3A1 H3A1 0.9500 . ?
C2A2 C3A2 1.389(13) . ?
C2A2 H2A2 0.9500 . ?
C3A2 C4A 1.378(10) . ?
C3A2 H3A2 0.9500 . ?
C4A C5A 1.353(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.369(4) . ?
C1B C2B1 1.444(7) . ?
C1B C2B2 1.458(7) . ?
C2B1 C3B1 1.373(9) . ?
C2B1 H2B1 0.9500 . ?
C3B1 C4B 1.571(9) . ?
C3B1 H3B1 0.9500 . ?
C2B2 C3B2 1.389(9) . ?
C2B2 H2B2 0.9500 . ?
C3B2 C4B 1.291(7) . ?
C3B2 H3B2 0.9500 . ?
C4B C5B 1.339(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.387(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.399(4) . ?
C1C C2C 1.406(4) . ?
C2C C3C 1.389(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.379(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.387(4) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.386(4) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O2 Si2 1.583(2) . ?
Si2 C1E 1.890(3) . ?
Si2 C1F 1.892(3) . ?
Si2 C1D 1.900(3) . ?
C1D C6D 1.396(4) . ?
C1D C2D 1.397(4) . ?
C2D C3D 1.393(4) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.389(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.373(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.395(4) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.398(4) . ?
C1E C6E 1.404(4) . ?
C2E C3E 1.387(4) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.384(5) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.385(5) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.394(4) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.401(4) . ?
C1F C6F 1.402(4) . ?
C2F C3F 1.384(4) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.387(4) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.374(4) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.392(4) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O1G C1G 1.421(3) . ?
O1G Sr1 2.620(2) 2_666 ?
C1G C2G 1.500(4) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G O2G2 1.44(2) . ?
C2G O2G1 1.46(2) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
O2G1 C3G1 1.44(2) . ?
C3G1 H3G1 0.9800 . ?
C3G1 H3G2 0.9800 . ?
C3G1 H3G3 0.9800 . ?
O2G2 C3G2 1.43(3) . ?
C3G2 H3G4 0.9800 . ?
C3G2 H3G5 0.9800 . ?
C3G2 H3G6 0.9800 . ?
O1H C1H 1.422(3) . ?
C1H C2H 1.505(4) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H O2H 1.437(3) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
O2H C3H 1.434(3) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O1I C1I 1.426(3) . ?
O1I Ti1 1.996(2) 2_666 ?
O1I Sr1 2.588(2) 2_666 ?
C1I C2I 1.508(4) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I O2I 1.433(3) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
O2I C3I 1.418(3) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
O1J C1J 1.427(3) . ?
O1J Ti1 2.003(2) 2_666 ?
C1J C2J 1.513(4) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C2J O2J 1.426(3) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
O2J C3J 1.440(3) . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
O1K C1K 1.408(3) . ?
C1K C2K 1.497(4) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K O2K 1.405(4) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
O2K C3K 1.418(4) . ?
C3K H3K1 0.9800 . ?
C3K H3K2 0.9800 . ?
C3K H3K3 0.9800 . ?
C1L C2L 1.364(6) . ?
C1L C6L 1.371(6) . ?
C1L C7L 1.487(6) . ?
C2L C3L 1.378(7) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.379(8) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.319(7) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.409(7) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9800 . ?
C7L H7L2 0.9800 . ?
C7L H7L3 0.9800 . ?

loop_
_geom_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
_geom_angle_publ_flag

O2 Sr1 O3 145.04(5) . . ?
O2 Sr1 O1G 108.38(7) . 2_666 ?
O2 Sr1 O1H 125.67(6) . . ?
O2 Sr1 O2H 90.77(7) . . ?
O2 Sr1 O1I 91.02(6) . 2_666 ?
O2 Sr1 O1J 151.47(6) . . ?
O2 Sr1 O2J 86.49(7) . . ?
O1G Sr1 O3 57.33(5) 2_666 . ?
O1G Sr1 O1H 113.97(6) 2_666 . ?
O1G Sr1 O1J 65.04(7) 2_666 . ?
O1H Sr1 O3 56.65(5) . . ?
O2H Sr1 O3 114.63(5) . . ?
O2H Sr1 O1G 154.48(6) . 2_666 ?
O2H Sr1 O1H 63.37(6) . . ?
O2H Sr1 O1J 90.04(7) . . ?
O1I Sr1 O3 56.84(5) 2_666 . ?
O1I Sr1 O1G 80.70(6) 2_666 2_666 ?
O1I Sr1 O1H 64.94(6) 2_666 . ?
O1I Sr1 O2H 116.58(7) 2_666 . ?
O1I Sr1 O1J 113.93(6) 2_666 . ?
O1J Sr1 O3 57.08(5) . . ?
O1J Sr1 O1H 79.58(6) . . ?
O2J Sr1 O3 117.51(5) . . ?
O2J Sr1 O1G 79.02(7) . 2_666 ?
O2J Sr1 O1H 132.99(6) . . ?
O2J Sr1 O2H 85.71(7) . . ?
O2J Sr1 O1I 157.62(6) . 2_666 ?
O2J Sr1 O1J 65.14(6) . . ?
O1 Sr2 O3 146.97(5) . . ?
O1 Sr2 O1G 134.80(7) . . ?
O1 Sr2 O2G1 96.7(4) . . ?
O1 Sr2 O2G2 89.5(5) . . ?
O1 Sr2 O1H 97.37(7) . . ?
O1 Sr2 O1I 143.42(6) . . ?
O1 Sr2 O2I 81.95(7) . . ?
O1 Sr2 O1J 102.00(7) . . ?
O1G Sr2 O3 56.59(5) . . ?
O1G Sr2 O2G2 64.4(5) . . ?
O2G1 Sr2 O3 112.6(4) . . ?
O2G1 Sr2 O1G 62.3(5) . . ?
O2G1 Sr2 O1H 115.6(4) . . ?
O2G1 Sr2 O1I 87.9(3) . . ?
O2G1 Sr2 O2I 79.1(4) . . ?
O2G1 Sr2 O1J 152.9(3) . . ?
O2G2 Sr2 O3 118.0(5) . . ?
O1H Sr2 O3 57.01(5) . . ?
O1H Sr2 O1G 63.67(6) . . ?
O1H Sr2 O2G2 111.6(5) . . ?
O1H Sr2 O1I 113.26(6) . . ?
O1H Sr2 O2I 165.22(6) . . ?
O1I Sr2 O3 56.28(5) . . ?
O1I Sr2 O1G 79.04(6) . . ?
O1I Sr2 O2G2 96.9(4) . . ?
O1I Sr2 O2I 63.28(7) . . ?
O2I Sr2 O3 117.21(5) . . ?
O2I Sr2 O1G 126.56(6) . . ?
O2I Sr2 O2G2 83.2(5) . . ?
O1J Sr2 O3 57.27(5) . . ?
O1J Sr2 O1G 113.86(6) . . ?
O1J Sr2 O2G2 161.7(5) . . ?
O1J Sr2 O1H 81.35(6) . . ?
O1J Sr2 O1I 65.44(6) . . ?
O1J Sr2 O2I 84.35(7) . . ?
O3 Ti1 O1G 84.02(6) . . ?
O3 Ti1 O1H 83.60(6) . . ?
O3 Ti1 O1I 82.88(6) . 2_666 ?
O3 Ti1 O1J 83.74(6) . 2_666 ?
O1K Ti1 O3 176.94(7) . . ?
O1K Ti1 O1G 98.46(9) . . ?
O1K Ti1 O1H 94.66(9) . . ?
O1K Ti1 O1I 94.61(9) . 2_666 ?
O1K Ti1 O1J 98.03(9) . 2_666 ?
O1I Ti1 O1G 166.88(8) 2_666 . ?
O1I Ti1 O1H 89.70(8) 2_666 . ?
O1I Ti1 O1J 89.66(8) 2_666 2_666 ?
O1G Ti1 O1H 88.16(8) . . ?
O1G Ti1 O1J 89.60(8) . 2_666 ?
O1H Ti1 O1J 167.31(8) . 2_666 ?
Ti1 O3 Ti1 180.0 2_666 . ?
Ti1 O3 Sr1 89.82(4) 2_666 . ?
Ti1 O3 Sr1 90.18(4) . . ?
Sr1 O3 Sr1 180.0 . 2_666 ?
Sr1 O3 Sr2 89.64(3) . . ?
Sr1 O3 Sr2 90.36(3) 2_666 . ?
Sr2 O3 Sr2 180.0 . 2_666 ?
Ti1 O3 Sr2 89.33(3) 2_666 . ?
Ti1 O3 Sr2 90.67(3) . . ?
Ti1 O1I Sr1 95.73(7) 2_666 2_666 ?
Ti1 O1I Sr2 94.19(7) 2_666 . ?
Ti1 O1G Sr1 94.24(8) . 2_666 ?
Ti1 O1G Sr2 93.96(7) . . ?
Ti1 O1H Sr1 93.33(8) . . ?
Ti1 O1H Sr2 96.04(8) . . ?
Ti1 O1J Sr1 93.94(8) 2_666 . ?
Ti1 O1J Sr2 95.09(7) 2_666 . ?
Sr1 O1G Sr2 99.08(7) 2_666 . ?
Sr1 O1I Sr2 101.18(7) 2_666 . ?
Sr2 O1H Sr1 98.89(6) . . ?
Sr2 O1J Sr1 100.15(6) . . ?
Si1 O1 Sr2 162.66(12) . . ?
O1 Si1 C1C 112.55(12) . . ?
O1 Si1 C1A 111.55(12) . . ?
C1C Si1 C1A 107.45(13) . . ?
O1 Si1 C1B 111.71(13) . . ?
C1C Si1 C1B 106.82(13) . . ?
C1A Si1 C1B 106.40(13) . . ?
C2A2 C1A C6A 114.0(5) . . ?
C6A C1A C2A1 113.5(4) . . ?
C2A2 C1A Si1 120.0(5) . . ?
C6A C1A Si1 125.2(2) . . ?
C2A1 C1A Si1 118.1(4) . . ?
C3A1 C2A1 C1A 123.5(7) . . ?
C3A1 C2A1 H2A1 118.3 . . ?
C1A C2A1 H2A1 118.3 . . ?
C2A1 C3A1 C4A 116.3(6) . . ?
C2A1 C3A1 H3A1 121.8 . . ?
C4A C3A1 H3A1 121.8 . . ?
C1A C2A2 C3A2 121.0(8) . . ?
C1A C2A2 H2A2 119.5 . . ?
C3A2 C2A2 H2A2 119.5 . . ?
C4A C3A2 C2A2 123.1(7) . . ?
C4A C3A2 H3A2 118.4 . . ?
C2A2 C3A2 H3A2 118.4 . . ?
C5A C4A C3A2 112.8(5) . . ?
C5A C4A C3A1 119.9(4) . . ?
C5A C4A H4A 120.0 . . ?
C3A1 C4A H4A 120.0 . . ?
C4A C5A C6A 120.9(3) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 122.8(3) . . ?
C1A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
C6B C1B C2B1 116.9(4) . . ?
C6B C1B C2B2 109.2(4) . . ?
C6B C1B Si1 124.7(2) . . ?
C2B1 C1B Si1 115.5(3) . . ?
C2B2 C1B Si1 122.5(3) . . ?
C3B1 C2B1 C1B 119.1(6) . . ?
C3B1 C2B1 H2B1 120.4 . . ?
C1B C2B1 H2B1 120.4 . . ?
C2B1 C3B1 C4B 118.0(5) . . ?
C2B1 C3B1 H3B1 121.0 . . ?
C4B C3B1 H3B1 121.0 . . ?
C3B2 C2B2 C1B 122.9(6) . . ?
C3B2 C2B2 H2B2 118.5 . . ?
C1B C2B2 H2B2 118.5 . . ?
C4B C3B2 C2B2 119.3(6) . . ?
C4B C3B2 H3B2 120.3 . . ?
C2B2 C3B2 H3B2 120.3 . . ?
C3B2 C4B C5B 117.3(4) . . ?
C5B C4B C3B1 115.5(4) . . ?
C5B C4B H4B 122.2 . . ?
C3B1 C4B H4B 122.2 . . ?
C4B C5B C6B 120.9(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C1B C6B C5B 122.8(3) . . ?
C1B C6B H6B 118.6 . . ?
C5B C6B H6B 118.6 . . ?
C6C C1C C2C 116.4(2) . . ?
C6C C1C Si1 122.9(2) . . ?
C2C C1C Si1 120.7(2) . . ?
C3C C2C C1C 121.5(3) . . ?
C3C C2C H2C 119.2 . . ?
C1C C2C H2C 119.2 . . ?
C4C C3C C2C 120.5(3) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C3C C4C C5C 119.4(3) . . ?
C3C C4C H4C 120.3 . . ?
C5C C4C H4C 120.3 . . ?
C6C C5C C4C 120.0(3) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C6C C1C 122.2(3) . . ?
C5C C6C H6C 118.9 . . ?
C1C C6C H6C 118.9 . . ?
Si2 O2 Sr1 147.40(11) . . ?
O2 Si2 C1E 111.99(12) . . ?
O2 Si2 C1F 113.69(12) . . ?
C1E Si2 C1F 104.60(12) . . ?
O2 Si2 C1D 113.48(11) . . ?
C1E Si2 C1D 107.95(13) . . ?
C1F Si2 C1D 104.44(13) . . ?
C6D C1D C2D 116.6(3) . . ?
C6D C1D Si2 123.1(2) . . ?
C2D C1D Si2 120.0(2) . . ?
C3D C2D C1D 121.8(3) . . ?
C3D C2D H2D 119.1 . . ?
C1D C2D H2D 119.1 . . ?
C4D C3D C2D 119.7(3) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C5D C4D C3D 120.0(3) . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 119.7(3) . . ?
C4D C5D H5D 120.1 . . ?
C6D C5D H5D 120.1 . . ?
C5D C6D C1D 122.2(3) . . ?
C5D C6D H6D 118.9 . . ?
C1D C6D H6D 118.9 . . ?
C2E C1E C6E 116.8(3) . . ?
C2E C1E Si2 123.8(2) . . ?
C6E C1E Si2 118.8(2) . . ?
C3E C2E C1E 122.0(3) . . ?
C3E C2E H2E 119.0 . . ?
C1E C2E H2E 119.0 . . ?
C4E C3E C2E 120.1(3) . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 119.5(3) . . ?
C3E C4E H4E 120.3 . . ?
C5E C4E H4E 120.3 . . ?
C4E C5E C6E 120.3(3) . . ?
C4E C5E H5E 119.9 . . ?
C6E C5E H5E 119.9 . . ?
C5E C6E C1E 121.3(3) . . ?
C5E C6E H6E 119.3 . . ?
C1E C6E H6E 119.3 . . ?
C2F C1F C6F 116.9(3) . . ?
C2F C1F Si2 121.3(2) . . ?
C6F C1F Si2 121.8(2) . . ?
C3F C2F C1F 122.0(3) . . ?
C3F C2F H2F 119.0 . . ?
C1F C2F H2F 119.0 . . ?
C2F C3F C4F 119.9(3) . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 119.5(3) . . ?
C5F C4F H4F 120.3 . . ?
C3F C4F H4F 120.3 . . ?
C4F C5F C6F 120.8(3) . . ?
C4F C5F H5F 119.6 . . ?
C6F C5F H5F 119.6 . . ?
C5F C6F C1F 121.0(3) . . ?
C5F C6F H6F 119.5 . . ?
C1F C6F H6F 119.5 . . ?
C1G O1G Ti1 127.21(16) . . ?
C1G O1G Sr1 129.87(16) . 2_666 ?
C1G O1G Sr2 103.97(15) . . ?
O1G C1G C2G 109.3(2) . . ?
O1G C1G H1G1 109.8 . . ?
C2G C1G H1G1 109.8 . . ?
O1G C1G H1G2 109.8 . . ?
C2G C1G H1G2 109.8 . . ?
H1G1 C1G H1G2 108.3 . . ?
O2G2 C2G C1G 107.2(10) . . ?
O2G1 C2G C1G 108.4(8) . . ?
O2G1 C2G H2G1 110.0 . . ?
C1G C2G H2G1 110.0 . . ?
O2G1 C2G H2G2 110.0 . . ?
C1G C2G H2G2 110.0 . . ?
H2G1 C2G H2G2 108.4 . . ?
C3G1 O2G1 C2G 109.5(12) . . ?
C3G1 O2G1 Sr2 127.9(10) . . ?
C2G O2G1 Sr2 119.6(11) . . ?
O2G1 C3G1 H3G1 109.5 . . ?
O2G1 C3G1 H3G2 109.5 . . ?
H3G1 C3G1 H3G2 109.5 . . ?
O2G1 C3G1 H3G3 109.5 . . ?
H3G1 C3G1 H3G3 109.5 . . ?
H3G2 C3G1 H3G3 109.5 . . ?
C3G2 O2G2 C2G 114.9(17) . . ?
C3G2 O2G2 Sr2 124.3(13) . . ?
C2G O2G2 Sr2 113.4(12) . . ?
O2G2 C3G2 H3G4 109.5 . . ?
O2G2 C3G2 H3G5 109.5 . . ?
H3G4 C3G2 H3G5 109.5 . . ?
O2G2 C3G2 H3G6 109.5 . . ?
H3G4 C3G2 H3G6 109.5 . . ?
H3G5 C3G2 H3G6 109.5 . . ?
C1H O1H Ti1 125.57(16) . . ?
C1H O1H Sr2 131.69(16) . . ?
C1H O1H Sr1 101.58(15) . . ?
O1H C1H C2H 109.8(2) . . ?
O1H C1H H1H1 109.7 . . ?
C2H C1H H1H1 109.7 . . ?
O1H C1H H1H2 109.7 . . ?
C2H C1H H1H2 109.7 . . ?
H1H1 C1H H1H2 108.2 . . ?
O2H C2H C1H 108.2(2) . . ?
O2H C2H H2H1 110.1 . . ?
C1H C2H H2H1 110.1 . . ?
O2H C2H H2H2 110.1 . . ?
C1H C2H H2H2 110.1 . . ?
H2H1 C2H H2H2 108.4 . . ?
C3H O2H C2H 110.5(2) . . ?
C3H O2H Sr1 128.06(18) . . ?
C2H O2H Sr1 117.85(15) . . ?
O2H C3H H3H1 109.5 . . ?
O2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
O2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C1I O1I Ti1 128.33(16) . 2_666 ?
C1I O1I Sr1 115.44(14) . 2_666 ?
C1I O1I Sr2 116.75(15) . . ?
O1I C1I C2I 112.3(2) . . ?
O1I C1I H1I1 109.1 . . ?
C2I C1I H1I1 109.1 . . ?
O1I C1I H1I2 109.1 . . ?
C2I C1I H1I2 109.1 . . ?
H1I1 C1I H1I2 107.9 . . ?
O2I C2I C1I 108.3(2) . . ?
O2I C2I H2I1 110.0 . . ?
C1I C2I H2I1 110.0 . . ?
O2I C2I H2I2 110.0 . . ?
C1I C2I H2I2 110.0 . . ?
H2I1 C2I H2I2 108.4 . . ?
C3I O2I C2I 112.7(2) . . ?
C3I O2I Sr2 125.08(17) . . ?
C2I O2I Sr2 118.12(16) . . ?
O2I C3I H3I1 109.5 . . ?
O2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
O2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
C1J O1J Ti1 128.87(17) . 2_666 ?
C1J O1J Sr2 120.08(16) . . ?
C1J O1J Sr1 112.70(15) . . ?
O1J C1J C2J 111.8(2) . . ?
O1J C1J H1J1 109.3 . . ?
C2J C1J H1J1 109.3 . . ?
O1J C1J H1J2 109.3 . . ?
C2J C1J H1J2 109.3 . . ?
H1J1 C1J H1J2 107.9 . . ?
O2J C2J C1J 109.3(2) . . ?
O2J C2J H2J1 109.8 . . ?
C1J C2J H2J1 109.8 . . ?
O2J C2J H2J2 109.8 . . ?
C1J C2J H2J2 109.8 . . ?
H2J1 C2J H2J2 108.3 . . ?
C2J O2J C3J 111.4(2) . . ?
C2J O2J Sr1 117.43(14) . . ?
C3J O2J Sr1 121.04(16) . . ?
O2J C3J H3J1 109.5 . . ?
O2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
O2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
C1K O1K Ti1 167.11(18) . . ?
O1K C1K C2K 112.1(3) . . ?
O1K C1K H1K1 109.2 . . ?
C2K C1K H1K1 109.2 . . ?
O1K C1K H1K2 109.2 . . ?
C2K C1K H1K2 109.2 . . ?
H1K1 C1K H1K2 107.9 . . ?
O2K C2K C1K 108.5(3) . . ?
O2K C2K H2K1 110.0 . . ?
C1K C2K H2K1 110.0 . . ?
O2K C2K H2K2 110.0 . . ?
C1K C2K H2K2 110.0 . . ?
H2K1 C2K H2K2 108.4 . . ?
C2K O2K C3K 112.7(3) . . ?
O2K C3K H3K1 109.5 . . ?
O2K C3K H3K2 109.5 . . ?
H3K1 C3K H3K2 109.5 . . ?
O2K C3K H3K3 109.5 . . ?
H3K1 C3K H3K3 109.5 . . ?
H3K2 C3K H3K3 109.5 . . ?
C2L C1L C6L 118.9(4) . . ?
C2L C1L C7L 119.9(5) . . ?
C6L C1L C7L 121.2(5) . . ?
C1L C2L C3L 120.9(5) . . ?
C1L C2L H2L 119.5 . . ?
C3L C2L H2L 119.5 . . ?
C2L C3L C4L 117.8(5) . . ?
C2L C3L H3L 121.1 . . ?
C4L C3L H3L 121.1 . . ?
C5L C4L C3L 123.9(5) . . ?
C5L C4L H4L 118.1 . . ?
C3L C4L H4L 118.1 . . ?
C4L C5L C6L 117.2(5) . . ?
C4L C5L H5L 121.4 . . ?
C6L C5L H5L 121.4 . . ?
C1L C6L C5L 121.2(5) . . ?
C1L C6L H6L 119.4 . . ?
C5L C6L H6L 119.4 . . ?
C1L C7L H7L1 109.5 . . ?
C1L C7L H7L2 109.5 . . ?
H7L1 C7L H7L2 109.5 . . ?
C1L C7L H7L3 109.5 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?

loop_
_geom_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr2 O1 Si1 C1C -157.9(4) . . . . ?
Sr2 O1 Si1 C1A 81.2(4) . . . . ?
Sr2 O1 Si1 C1B -37.8(4) . . . . ?
O1 Si1 C1A C2A2 -82.7(10) . . . . ?
C1C Si1 C1A C2A2 153.4(10) . . . . ?
C1B Si1 C1A C2A2 39.3(10) . . . . ?
O1 Si1 C1A C6A 108.2(3) . . . . ?
C1C Si1 C1A C6A -15.6(3) . . . . ?
C1B Si1 C1A C6A -129.8(3) . . . . ?
O1 Si1 C1A C2A1 -50.3(7) . . . . ?
C1C Si1 C1A C2A1 -174.2(7) . . . . ?
C1B Si1 C1A C2A1 71.7(7) . . . . ?
C6A C1A C2A1 C3A1 13.0(10) . . . . ?
Si1 C1A C2A1 C3A1 173.9(6) . . . . ?
C1A C2A1 C3A1 C4A 0.5(10) . . . . ?
C6A C1A C2A2 C3A2 -15.5(13) . . . . ?
Si1 C1A C2A2 C3A2 174.3(6) . . . . ?
C1A C2A2 C3A2 C4A -3.8(14) . . . . ?
C2A2 C3A2 C4A C5A 21.1(14) . . . . ?
C2A1 C3A1 C4A C5A -14.7(11) . . . . ?
C3A2 C4A C5A C6A -18.7(11) . . . . ?
C3A1 C4A C5A C6A 15.0(9) . . . . ?
C2A2 C1A C6A C5A 17.6(11) . . . . ?
C2A1 C1A C6A C5A -13.3(8) . . . . ?
Si1 C1A C6A C5A -172.7(3) . . . . ?
C4A C5A C6A C1A 0.1(6) . . . . ?
O1 Si1 C1B C6B -119.6(3) . . . . ?
C1C Si1 C1B C6B 3.8(3) . . . . ?
C1A Si1 C1B C6B 118.4(3) . . . . ?
O1 Si1 C1B C2B1 40.8(4) . . . . ?
C1C Si1 C1B C2B1 164.3(4) . . . . ?
C1A Si1 C1B C2B1 -81.2(4) . . . . ?
O1 Si1 C1B C2B2 83.9(5) . . . . ?
C1C Si1 C1B C2B2 -152.6(5) . . . . ?
C1A Si1 C1B C2B2 -38.1(5) . . . . ?
C6B C1B C2B1 C3B1 -21.9(8) . . . . ?
Si1 C1B C2B1 C3B1 176.1(5) . . . . ?
C1B C2B1 C3B1 C4B 2.1(9) . . . . ?
C6B C1B C2B2 C3B2 16.5(9) . . . . ?
Si1 C1B C2B2 C3B2 176.2(5) . . . . ?
C1B C2B2 C3B2 C4B 5.3(11) . . . . ?
C2B2 C3B2 C4B C5B -26.1(9) . . . . ?
C2B1 C3B1 C4B C5B 18.6(8) . . . . ?
C3B2 C4B C5B C6B 24.7(7) . . . . ?
C3B1 C4B C5B C6B -19.4(6) . . . . ?
C2B1 C1B C6B C5B 22.5(6) . . . . ?
C2B2 C1B C6B C5B -18.2(6) . . . . ?
Si1 C1B C6B C5B -177.4(3) . . . . ?
C4B C5B C6B C1B -0.7(6) . . . . ?
O1 Si1 C1C C6C -173.3(2) . . . . ?
C1A Si1 C1C C6C -50.1(3) . . . . ?
C1B Si1 C1C C6C 63.8(3) . . . . ?
O1 Si1 C1C C2C 8.2(3) . . . . ?
C1A Si1 C1C C2C 131.4(2) . . . . ?
C1B Si1 C1C C2C -114.8(2) . . . . ?
C6C C1C C2C C3C 0.0(4) . . . . ?
Si1 C1C C2C C3C 178.6(2) . . . . ?
C1C C2C C3C C4C 0.3(4) . . . . ?
C2C C3C C4C C5C -0.2(4) . . . . ?
C3C C4C C5C C6C 0.0(5) . . . . ?
C4C C5C C6C C1C 0.3(5) . . . . ?
C2C C1C C6C C5C -0.2(4) . . . . ?
Si1 C1C C6C C5C -178.9(2) . . . . ?
Sr1 O2 Si2 C1E 169.33(17) . . . . ?
Sr1 O2 Si2 C1F -72.4(2) . . . . ?
Sr1 O2 Si2 C1D 46.8(2) . . . . ?
C6D C1D C2D C3D 0.3(4) . . . . ?
Si2 C1D C2D C3D 174.4(2) . . . . ?
C1D C2D C3D C4D -0.4(5) . . . . ?
C2D C3D C4D C5D -0.1(5) . . . . ?
C3D C4D C5D C6D 0.7(5) . . . . ?
C4D C5D C6D C1D -0.8(4) . . . . ?
C2D C1D C6D C5D 0.3(4) . . . . ?
Si2 C1D C6D C5D -173.6(2) . . . . ?
O2 Si2 C1E C2E -168.5(2) . . . . ?
C1F Si2 C1E C2E 67.9(2) . . . . ?
C1D Si2 C1E C2E -42.9(3) . . . . ?
O2 Si2 C1E C6E 20.6(2) . . . . ?
C1F Si2 C1E C6E -102.9(2) . . . . ?
C1D Si2 C1E C6E 146.2(2) . . . . ?
C6E C1E C2E C3E 1.1(4) . . . . ?
Si2 C1E C2E C3E -169.9(2) . . . . ?
C1E C2E C3E C4E 0.1(4) . . . . ?
C2E C3E C4E C5E -1.0(5) . . . . ?
C3E C4E C5E C6E 0.6(5) . . . . ?
C4E C5E C6E C1E 0.8(5) . . . . ?
C2E C1E C6E C5E -1.6(4) . . . . ?
Si2 C1E C6E C5E 169.9(2) . . . . ?
O2 Si2 C1F C2F 167.5(2) . . . . ?
C1E Si2 C1F C2F -70.0(2) . . . . ?
C1D Si2 C1F C2F 43.3(2) . . . . ?
O2 Si2 C1F C6F -13.8(3) . . . . ?
C1E Si2 C1F C6F 108.7(2) . . . . ?
C1D Si2 C1F C6F -138.0(2) . . . . ?
C6F C1F C2F C3F -0.6(4) . . . . ?
Si2 C1F C2F C3F 178.2(2) . . . . ?
C1F C2F C3F C4F 0.2(4) . . . . ?
C2F C3F C4F C5F 0.2(4) . . . . ?
C3F C4F C5F C6F -0.2(5) . . . . ?
C4F C5F C6F C1F -0.2(5) . . . . ?
C2F C1F C6F C5F 0.6(4) . . . . ?
Si2 C1F C6F C5F -178.2(2) . . . . ?
Ti1 O1G C1G C2G 173.41(17) . . . . ?
Sr1 O1G C1G C2G -47.6(3) 2_666 . . . ?
Sr2 O1G C1G C2G 67.3(2) . . . . ?
O1G C1G C2G O2G2 -70.7(8) . . . . ?
O1G C1G C2G O2G1 -52.7(7) . . . . ?
C1G C2G O2G1 C3G1 171.2(7) . . . . ?
C1G C2G O2G1 Sr2 9.4(9) . . . . ?
C1G C2G O2G2 C3G2 -175.4(8) . . . . ?
C1G C2G O2G2 Sr2 33.3(11) . . . . ?
Ti1 O1H C1H C2H 171.86(17) . . . . ?
Sr2 O1H C1H C2H -44.0(3) . . . . ?
Sr1 O1H C1H C2H 69.2(2) . . . . ?
O1H C1H C2H O2H -57.4(3) . . . . ?
C1H C2H O2H C3H 173.2(2) . . . . ?
C1H C2H O2H Sr1 12.7(3) . . . . ?
Ti1 O1I C1I C2I -79.4(3) 2_666 . . . ?
Sr1 O1I C1I C2I 159.46(18) 2_666 . . . ?
Sr2 O1I C1I C2I 40.8(3) . . . . ?
O1I C1I C2I O2I -52.2(3) . . . . ?
C1I C2I O2I C3I -161.4(2) . . . . ?
C1I C2I O2I Sr2 40.0(3) . . . . ?
Ti1 O1J C1J C2J -70.2(3) 2_666 . . . ?
Sr2 O1J C1J C2J 162.98(17) . . . . ?
Sr1 O1J C1J C2J 45.4(3) . . . . ?
O1J C1J C2J O2J -55.5(3) . . . . ?
C1J C2J O2J C3J -176.1(2) . . . . ?
C1J C2J O2J Sr1 38.1(3) . . . . ?
O1I Ti1 O1K C1K 51.1(9) 2_666 . . . ?
O1G Ti1 O1K C1K -127.8(9) . . . . ?
O1H Ti1 O1K C1K -39.0(9) . . . . ?
O1J Ti1 O1K C1K 141.4(9) 2_666 . . . ?
Ti1 O1K C1K C2K 149.4(8) . . . . ?
O1K C1K C2K O2K 71.8(3) . . . . ?
C1K C2K O2K C3K -169.2(3) . . . . ?
C6L C1L C2L C3L -2.2(6) . . . . ?
C7L C1L C2L C3L 178.0(5) . . . . ?
C1L C2L C3L C4L -0.2(6) . . . . ?
C2L C3L C4L C5L 3.1(7) . . . . ?
C3L C4L C5L C6L -3.3(7) . . . . ?
C2L C1L C6L C5L 2.0(6) . . . . ?
C7L C1L C6L C5L -178.2(5) . . . . ?
C4L C5L C6L C1L 0.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2H H2H1 O1 0.99 2.58 3.458(4) 147.7 .
C2J H2J1 O2K 0.99 2.54 3.267(4) 130.4 2_666

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5x4THF
_database_code_depnum_ccdc_archive 'CCDC 1889664'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;WrocBaw University of Science and Technology; University of WrocBaw
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H132 Hf2 O26 Si4 Sr4, 4(C4 H8 O)'
_chemical_formula_sum            'C118 H164 Hf2 O30 Si4 Sr4 '
_chemical_formula_weight         2882.32

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'
Hf Hf -0.5830 6.1852 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   26.366(10)
_cell_length_b                   23.735(6)
_cell_length_c                   21.213(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.96(4)
_cell_angle_gamma                90
_cell_volume                     12883(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    5142
_cell_measurement_theta_min      2.6893
_cell_measurement_theta_max      25.4927

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             5856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.356
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.832
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26475
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         25.547
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12045
_reflns_number_gt                7080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+34.3409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12045
_refine_ls_number_parameters     638
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25645(2) 0.37707(2) 0.17484(2) 0.04941(13) Uani 1 1 d . . . . .
Sr1 Sr 0.18445(3) 0.27284(4) 0.07707(4) 0.0640(3) Uani 1 1 d . . . . .
Sr21 Sr 0.30519(8) 0.32809(9) 0.04160(10) 0.0401(5) Uani 0.5 1 d . . P A 1
Sr22 Sr 0.32774(9) 0.33018(9) 0.06883(10) 0.0450(5) Uani 0.5 1 d . . P A 2
O3 O 0.2362(5) 0.2404(5) -0.0008(7) 0.060(3) Uani 0.5 1 d . . P A .
H3 H 0.2557 0.2196 0.0266 0.089 Uiso 0.5 1 d R U P . .
O4 O 0.3785(5) 0.3042(4) -0.0131(5) 0.060(3) Uani 0.5 1 d . . P . .
H4 H 0.4089 0.3158 -0.0114 0.090 Uiso 0.5 1 d R U P A .
O1 O 0.2244(2) 0.4540(2) 0.1752(3) 0.0584(16) Uani 1 1 d . . . . .
Si1 Si 0.20130(10) 0.51535(9) 0.18335(12) 0.0526(6) Uani 1 1 d . . . . .
C1A C 0.1783(2) 0.5171(2) 0.2615(2) 0.051(2) Uani 1 1 d G . . . .
C2A C 0.1947(2) 0.4743(2) 0.3066(3) 0.050(2) Uani 1 1 d G . . . .
H2A H 0.2169 0.4453 0.2979 0.060 Uiso 1 1 calc R U . . .
C3A C 0.1785(2) 0.4740(2) 0.3643(2) 0.065(3) Uani 1 1 d G . . . .
H3A H 0.1896 0.4447 0.3951 0.078 Uiso 1 1 calc R U . . .
C4A C 0.1459(2) 0.5164(3) 0.3769(2) 0.066(3) Uani 1 1 d G . . . .
H4A H 0.1349 0.5161 0.4163 0.080 Uiso 1 1 calc R U . . .
C5A C 0.1296(2) 0.5592(2) 0.3318(3) 0.064(3) Uani 1 1 d G . . . .
H5A H 0.1074 0.5882 0.3404 0.077 Uiso 1 1 calc R U . . .
C6A C 0.1458(2) 0.55953(19) 0.2741(3) 0.062(2) Uani 1 1 d G . . . .
H6A H 0.1346 0.5888 0.2433 0.075 Uiso 1 1 calc R U . . .
C1B C 0.1433(2) 0.5343(2) 0.1131(2) 0.050(2) Uani 1 1 d G . . . .
C2B C 0.0922(2) 0.5243(2) 0.1171(2) 0.060(2) Uani 1 1 d G . . . .
H2B H 0.0856 0.5083 0.1553 0.072 Uiso 1 1 calc R U . . .
C3B C 0.05081(18) 0.5378(2) 0.0650(3) 0.066(3) Uani 1 1 d G . . . .
H3B H 0.0159 0.5310 0.0678 0.079 Uiso 1 1 calc R U . . .
C4B C 0.0605(2) 0.5613(2) 0.0090(2) 0.064(3) Uani 1 1 d G . . . .
H4B H 0.0321 0.5705 -0.0265 0.077 Uiso 1 1 calc R U . . .
C5B C 0.1115(3) 0.5712(2) 0.0051(2) 0.068(3) Uani 1 1 d G . . . .
H5B H 0.1181 0.5873 -0.0332 0.082 Uiso 1 1 calc R U . . .
C6B C 0.1530(2) 0.5577(2) 0.0571(3) 0.056(2) Uani 1 1 d G . . . .
H6B H 0.1879 0.5645 0.0544 0.068 Uiso 1 1 calc R U . . .
C1C1 C 0.2549(7) 0.5708(10) 0.1870(10) 0.060(4) Uani 0.5 1 d G . P B 1
C2C1 C 0.3054(7) 0.5552(6) 0.1854(7) 0.060(4) Uani 0.5 1 d G . P B 1
H2C1 H 0.3143 0.5165 0.1846 0.072 Uiso 0.5 1 calc R U P B 1
C3C1 C 0.3429(6) 0.5963(6) 0.1850(7) 0.060(4) Uani 0.5 1 d G . P B 1
H3C1 H 0.3774 0.5857 0.1839 0.072 Uiso 0.5 1 calc R U P B 1
C4C1 C 0.3298(7) 0.6530(6) 0.1861(7) 0.060(4) Uani 0.5 1 d G . P B 1
H4C1 H 0.3554 0.6811 0.1858 0.072 Uiso 0.5 1 calc R U P B 1
C5C1 C 0.2793(8) 0.6686(8) 0.1877(11) 0.060(4) Uani 0.5 1 d G . P B 1
H5C1 H 0.2704 0.7073 0.1885 0.072 Uiso 0.5 1 calc R U P B 1
C6C1 C 0.2419(6) 0.6274(11) 0.1882(13) 0.060(4) Uani 0.5 1 d G . P B 1
H6C1 H 0.2073 0.6381 0.1893 0.072 Uiso 0.5 1 calc R U P B 1
C1C2 C 0.2521(6) 0.5701(10) 0.1797(11) 0.061(3) Uani 0.5 1 d G . P B 2
C2C2 C 0.2454(7) 0.6268(10) 0.1917(14) 0.061(3) Uani 0.5 1 d G . P B 2
H2C2 H 0.2150 0.6389 0.2046 0.073 Uiso 0.5 1 calc R U P B 2
C3C2 C 0.2830(8) 0.6659(7) 0.1849(12) 0.061(3) Uani 0.5 1 d G . P B 2
H3C2 H 0.2784 0.7046 0.1932 0.073 Uiso 0.5 1 calc R U P B 2
C4C2 C 0.3274(7) 0.6482(6) 0.1661(8) 0.061(3) Uani 0.5 1 d G . P B 2
H4C2 H 0.3531 0.6749 0.1615 0.073 Uiso 0.5 1 calc R U P B 2
C5C2 C 0.3342(6) 0.5915(6) 0.1541(7) 0.061(3) Uani 0.5 1 d G . P B 2
H5C2 H 0.3645 0.5794 0.1412 0.073 Uiso 0.5 1 calc R U P B 2
C6C2 C 0.2965(7) 0.5524(6) 0.1608(7) 0.061(3) Uani 0.5 1 d G . P B 2
H6C2 H 0.3012 0.5137 0.1526 0.073 Uiso 0.5 1 calc R U P B 2
O2 O 0.2918(2) 0.3701(2) 0.2697(3) 0.0594(15) Uani 1 1 d . . . . .
Si2 Si 0.32313(11) 0.36362(11) 0.34421(13) 0.0685(8) Uani 1 1 d . . . . .
C1D1 C 0.2810(9) 0.3547(9) 0.3948(8) 0.061(3) Uani 0.5 1 d G . P C 1
C2D1 C 0.2957(6) 0.3720(7) 0.4592(9) 0.061(3) Uani 0.5 1 d G . P C 1
H2D1 H 0.3272 0.3925 0.4745 0.073 Uiso 0.5 1 calc R U P C 1
C3D1 C 0.2643(6) 0.3593(6) 0.5014(6) 0.061(3) Uani 0.5 1 d G . P C 1
H3D1 H 0.2744 0.3711 0.5454 0.073 Uiso 0.5 1 calc R U P C 1
C4D1 C 0.2182(6) 0.3292(6) 0.4790(7) 0.061(3) Uani 0.5 1 d G . P C 1
H4D1 H 0.1968 0.3205 0.5079 0.073 Uiso 0.5 1 calc R U P C 1
C5D1 C 0.2035(6) 0.3119(7) 0.4146(7) 0.061(3) Uani 0.5 1 d G . P C 1
H5D1 H 0.1720 0.2914 0.3994 0.073 Uiso 0.5 1 calc R U P C 1
C6D1 C 0.2349(9) 0.3247(9) 0.3725(5) 0.061(3) Uani 0.5 1 d G . P C 1
H6D1 H 0.2248 0.3129 0.3284 0.073 Uiso 0.5 1 calc R U P C 1
C1D2 C 0.2701(8) 0.3481(10) 0.3984(8) 0.066(4) Uani 0.5 1 d G . P C 2
C2D2 C 0.2234(9) 0.3237(11) 0.3652(5) 0.066(4) Uani 0.5 1 d G . P C 2
H2D2 H 0.2170 0.3173 0.3197 0.079 Uiso 0.5 1 calc R U P C 2
C3D2 C 0.1861(7) 0.3085(9) 0.3985(7) 0.066(4) Uani 0.5 1 d G . P C 2
H3D2 H 0.1542 0.2917 0.3759 0.079 Uiso 0.5 1 calc R U P C 2
C4D2 C 0.1956(6) 0.3177(7) 0.4651(7) 0.066(4) Uani 0.5 1 d G . P C 2
H4D2 H 0.1701 0.3073 0.4879 0.079 Uiso 0.5 1 calc R U P C 2
C5D2 C 0.2423(6) 0.3422(7) 0.4983(5) 0.066(4) Uani 0.5 1 d G . P C 2
H5D2 H 0.2488 0.3485 0.5437 0.079 Uiso 0.5 1 calc R U P C 2
C6D2 C 0.2796(6) 0.3574(8) 0.4649(8) 0.066(4) Uani 0.5 1 d G . P C 2
H6D2 H 0.3115 0.3741 0.4876 0.079 Uiso 0.5 1 calc R U P C 2
C1E1 C 0.3629(7) 0.4242(8) 0.3779(11) 0.081(4) Uani 0.5 1 d G . P C 1
C2E1 C 0.3995(7) 0.4208(6) 0.4371(9) 0.081(4) Uani 0.5 1 d G . P C 1
H2E1 H 0.4026 0.3871 0.4619 0.098 Uiso 0.5 1 calc R U P C 1
C3E1 C 0.4314(6) 0.4666(6) 0.4601(7) 0.081(4) Uani 0.5 1 d G . P C 1
H3E1 H 0.4564 0.4642 0.5006 0.098 Uiso 0.5 1 calc R U P C 1
C4E1 C 0.4268(5) 0.5159(6) 0.4238(7) 0.081(4) Uani 0.5 1 d G . P C 1
H4E1 H 0.4487 0.5472 0.4395 0.098 Uiso 0.5 1 calc R U P C 1
C5E1 C 0.3903(7) 0.5194(7) 0.3645(8) 0.081(4) Uani 0.5 1 d G . P C 1
H5E1 H 0.3871 0.5531 0.3397 0.098 Uiso 0.5 1 calc R U P C 1
C6E1 C 0.3583(8) 0.4736(9) 0.3416(9) 0.081(4) Uani 0.5 1 d G . P C 1
H6E1 H 0.3333 0.4759 0.3010 0.098 Uiso 0.5 1 calc R U P C 1
C1E2 C 0.3660(6) 0.4335(7) 0.3627(10) 0.072(4) Uani 0.5 1 d G . P C 2
C2E2 C 0.4110(6) 0.4347(6) 0.4129(8) 0.072(4) Uani 0.5 1 d G . P C 2
H2E2 H 0.4211 0.4022 0.4391 0.086 Uiso 0.5 1 calc R U P C 2
C3E2 C 0.4411(5) 0.4833(6) 0.4248(6) 0.072(4) Uani 0.5 1 d G . P C 2
H3E2 H 0.4719 0.4841 0.4591 0.086 Uiso 0.5 1 calc R U P C 2
C4E2 C 0.4263(5) 0.5309(6) 0.3865(7) 0.072(4) Uani 0.5 1 d G . P C 2
H4E2 H 0.4469 0.5641 0.3947 0.086 Uiso 0.5 1 calc R U P C 2
C5E2 C 0.3813(6) 0.5297(7) 0.3363(8) 0.072(4) Uani 0.5 1 d G . P C 2
H5E2 H 0.3711 0.5622 0.3101 0.086 Uiso 0.5 1 calc R U P C 2
C6E2 C 0.3512(6) 0.4810(8) 0.3244(10) 0.072(4) Uani 0.5 1 d G . P C 2
H6E2 H 0.3204 0.4803 0.2900 0.086 Uiso 0.5 1 calc R U P C 2
C1F1 C 0.3699(7) 0.3027(10) 0.3500(12) 0.072(4) Uani 0.5 1 d G . P C 1
C2F1 C 0.4145(8) 0.3083(7) 0.3265(8) 0.072(4) Uani 0.5 1 d G . P C 1
H2F1 H 0.4227 0.3435 0.3101 0.087 Uiso 0.5 1 calc R U P C 1
C3F1 C 0.4472(6) 0.2622(7) 0.3269(7) 0.072(4) Uani 0.5 1 d G . P C 1
H3F1 H 0.4777 0.2660 0.3109 0.087 Uiso 0.5 1 calc R U P C 1
C4F1 C 0.4353(6) 0.2107(7) 0.3509(7) 0.072(4) Uani 0.5 1 d G . P C 1
H4F1 H 0.4576 0.1792 0.3512 0.087 Uiso 0.5 1 calc R U P C 1
C5F1 C 0.3907(8) 0.2051(9) 0.3744(11) 0.072(4) Uani 0.5 1 d G . P C 1
H5F1 H 0.3825 0.1699 0.3908 0.087 Uiso 0.5 1 calc R U P C 1
C6F1 C 0.3580(7) 0.2512(12) 0.3740(14) 0.072(4) Uani 0.5 1 d G . P C 1
H6F1 H 0.3275 0.2474 0.3901 0.087 Uiso 0.5 1 calc R U P C 1
C1F2 C 0.3678(7) 0.2974(9) 0.3622(13) 0.076(5) Uani 0.5 1 d G . P C 2
C2F2 C 0.4181(7) 0.3017(7) 0.3529(8) 0.076(5) Uani 0.5 1 d G . P C 2
H2F2 H 0.4305 0.3368 0.3414 0.092 Uiso 0.5 1 calc R U P C 2
C3F2 C 0.4502(6) 0.2545(7) 0.3606(7) 0.076(5) Uani 0.5 1 d G . P C 2
H3F2 H 0.4846 0.2574 0.3543 0.092 Uiso 0.5 1 calc R U P C 2
C4F2 C 0.4321(6) 0.2030(7) 0.3774(8) 0.076(5) Uani 0.5 1 d G . P C 2
H4F2 H 0.4540 0.1708 0.3827 0.092 Uiso 0.5 1 calc R U P C 2
C5F2 C 0.3818(7) 0.1987(9) 0.3867(13) 0.076(5) Uani 0.5 1 d G . P C 2
H5F2 H 0.3694 0.1636 0.3982 0.092 Uiso 0.5 1 calc R U P C 2
C6F2 C 0.3497(6) 0.2459(11) 0.3790(16) 0.076(5) Uani 0.5 1 d G . P C 2
H6F2 H 0.3153 0.2430 0.3853 0.092 Uiso 0.5 1 calc R U P C 2
O1G O 0.1888(2) 0.3363(2) 0.1804(2) 0.0493(13) Uani 1 1 d . . . . .
C1G C 0.1428(4) 0.3430(4) 0.1998(5) 0.066(3) Uani 1 1 d . . . . .
H1G1 H 0.1178 0.3656 0.1672 0.079 Uiso 1 1 calc R U . . .
H1G2 H 0.1497 0.3632 0.2418 0.079 Uiso 1 1 calc R U . . .
C2G C 0.1193(4) 0.2860(4) 0.2068(5) 0.068(3) Uani 1 1 d . . . . .
H2G1 H 0.1430 0.2644 0.2418 0.082 Uiso 1 1 calc R U . . .
H2G2 H 0.0855 0.2908 0.2187 0.082 Uiso 1 1 calc R U . . .
O2G O 0.1116(3) 0.2562(3) 0.1479(3) 0.083(2) Uani 1 1 d . . . . .
C3G C 0.0930(4) 0.2007(5) 0.1524(6) 0.119(5) Uani 1 1 d . . . . .
H3G1 H 0.1191 0.1792 0.1841 0.178 Uiso 1 1 calc R U . . .
H3G2 H 0.0869 0.1824 0.1098 0.178 Uiso 1 1 calc R U . . .
H3G3 H 0.0603 0.2021 0.1664 0.178 Uiso 1 1 calc R U . . .
O1H O 0.3189(6) 0.4010(8) 0.1398(8) 0.056(3) Uani 0.5 1 d D . P A 1
C1H C 0.3728(6) 0.4076(10) 0.1747(8) 0.064(4) Uani 0.5 1 d D . P A 1
H1H1 H 0.3838 0.3746 0.2033 0.077 Uiso 0.5 1 calc R U P A 1
H1H2 H 0.3764 0.4417 0.2022 0.077 Uiso 0.5 1 calc R U P A 1
C2H C 0.4071(8) 0.4127(6) 0.1279(9) 0.064(4) Uani 0.5 1 d D . P A 1
H2H1 H 0.3965 0.4457 0.0993 0.077 Uiso 0.5 1 calc R U P A 1
H2H2 H 0.4440 0.4178 0.1519 0.077 Uiso 0.5 1 calc R U P A 1
O2H O 0.4017(5) 0.3617(5) 0.0897(6) 0.056(3) Uani 0.5 1 d D . P A 1
C3H C 0.4363(7) 0.3605(10) 0.0466(10) 0.080(7) Uani 0.5 1 d D . P A 1
H3H1 H 0.4347 0.3966 0.0239 0.120 Uiso 0.5 1 calc R U P A 1
H3H2 H 0.4258 0.3301 0.0148 0.120 Uiso 0.5 1 calc R U P A 1
H3H3 H 0.4722 0.3538 0.0719 0.120 Uiso 0.5 1 calc R U P A 1
O3H O 0.3309(7) 0.4047(8) 0.1645(8) 0.063(3) Uani 0.5 1 d D . P A 2
C4H C 0.3818(7) 0.4019(14) 0.2093(10) 0.101(7) Uani 0.5 1 d D . P A 2
H4H1 H 0.3872 0.3639 0.2289 0.121 Uiso 0.5 1 calc R U P A 2
H4H2 H 0.3834 0.4295 0.2448 0.121 Uiso 0.5 1 calc R U P A 2
C5H C 0.4238(9) 0.4143(9) 0.1756(10) 0.101(7) Uani 0.5 1 d D . P A 2
H5H1 H 0.4204 0.4538 0.1600 0.121 Uiso 0.5 1 calc R U P A 2
H5H2 H 0.4583 0.4103 0.2066 0.121 Uiso 0.5 1 calc R U P A 2
O4H O 0.4213(6) 0.3768(6) 0.1209(7) 0.063(3) Uani 0.5 1 d D . P A 2
C6H C 0.4628(8) 0.3929(12) 0.0913(12) 0.107(9) Uani 0.5 1 d D . P A 2
H6H1 H 0.4521 0.4259 0.0637 0.161 Uiso 0.5 1 calc R U P A 2
H6H2 H 0.4705 0.3616 0.0649 0.161 Uiso 0.5 1 calc R U P A 2
H6H3 H 0.4941 0.4019 0.1253 0.161 Uiso 0.5 1 calc R U P A 2
O1L O 0.273(3) 0.294(3) 0.154(4) 0.034(6) Uani 0.5 1 d D . P A 1
C1L C 0.2998(14) 0.2498(12) 0.1968(19) 0.099(6) Uani 0.5 1 d D . P A 1
H1L1 H 0.2736 0.2262 0.2108 0.119 Uiso 0.5 1 calc R U P A 1
H1L2 H 0.3220 0.2675 0.2361 0.119 Uiso 0.5 1 calc R U P A 1
C2L C 0.3333(8) 0.2126(8) 0.1664(11) 0.099(6) Uani 0.5 1 d D . P A 1
H2L1 H 0.3518 0.1850 0.1989 0.119 Uiso 0.5 1 calc R U P A 1
H2L2 H 0.3110 0.1915 0.1298 0.119 Uiso 0.5 1 calc R U P A 1
O2L O 0.3705(4) 0.2458(4) 0.1434(5) 0.056(2) Uani 0.5 1 d D . P A 1
C3L C 0.4150(7) 0.2164(10) 0.1319(12) 0.100(8) Uani 0.5 1 d D . P A 1
H3L1 H 0.4471 0.2326 0.1590 0.150 Uiso 0.5 1 calc R U P A 1
H3L2 H 0.4155 0.2200 0.0860 0.150 Uiso 0.5 1 calc R U P A 1
H3L3 H 0.4129 0.1765 0.1427 0.150 Uiso 0.5 1 calc R U P A 1
O1J O 0.1442(4) 0.2555(5) -0.0376(5) 0.060(3) Uani 0.5 1 d D . P A 2
C1J C 0.1038(7) 0.2877(8) -0.0780(8) 0.079(5) Uani 0.5 1 d D . P A 2
H1J1 H 0.0784 0.2618 -0.1056 0.095 Uiso 0.5 1 calc R U P A 2
H1J2 H 0.1190 0.3115 -0.1070 0.095 Uiso 0.5 1 calc R U P A 2
C2J C 0.0753(6) 0.3246(8) -0.0411(8) 0.079(5) Uani 0.5 1 d D . P A 2
H2J1 H 0.0545 0.3530 -0.0706 0.095 Uiso 0.5 1 calc R U P A 2
H2J2 H 0.0510 0.3017 -0.0226 0.095 Uiso 0.5 1 calc R U P A 2
O2J O 0.1121(6) 0.3521(6) 0.0098(7) 0.060(3) Uani 0.5 1 d D . P A 2
C3J C 0.0885(7) 0.3973(7) 0.0382(9) 0.067(4) Uani 0.5 1 d D . P A 2
H3J1 H 0.0838 0.4301 0.0094 0.101 Uiso 0.5 1 calc R U P A 2
H3J2 H 0.1113 0.4073 0.0804 0.101 Uiso 0.5 1 calc R U P A 2
H3J3 H 0.0545 0.3850 0.0441 0.101 Uiso 0.5 1 calc R U P A 2
O1M O 0.2008(5) 0.1808(4) 0.0751(5) 0.062(3) Uani 0.5 1 d D . P A 1
C1M C 0.1984(10) 0.1339(6) 0.1174(9) 0.068(4) Uani 0.5 1 d D . P A 1
H1M1 H 0.1618 0.1273 0.1195 0.081 Uiso 0.5 1 calc R U P A 1
H1M2 H 0.2192 0.1424 0.1619 0.081 Uiso 0.5 1 calc R U P A 1
C2M C 0.2198(8) 0.0823(7) 0.0919(6) 0.068(4) Uani 0.5 1 d D . P A 1
H2M1 H 0.2584 0.0845 0.1035 0.081 Uiso 0.5 1 calc R U P A 1
H2M2 H 0.2096 0.0488 0.1136 0.081 Uiso 0.5 1 calc R U P A 1
O2M O 0.2020(6) 0.0751(5) 0.0225(5) 0.062(3) Uani 0.5 1 d D . P A 1
C3M C 0.2053(8) 0.0177(5) 0.0012(10) 0.064(5) Uani 0.5 1 d D . P A 1
H3M1 H 0.2411 0.0038 0.0173 0.095 Uiso 0.5 1 calc R U P A 1
H3M2 H 0.1958 0.0164 -0.0464 0.095 Uiso 0.5 1 calc R U P A 1
H3M3 H 0.1812 -0.0060 0.0181 0.095 Uiso 0.5 1 calc R U P A 1
O1I O 0.281(3) 0.296(3) 0.145(3) 0.034(6) Uani 0.5 1 d D . P A 2
C1I C 0.2985(8) 0.2522(8) 0.1923(14) 0.038(3) Uani 0.5 1 d D . P A 2
H1I1 H 0.2809 0.2577 0.2281 0.045 Uiso 0.5 1 calc R U P A 2
H1I2 H 0.3365 0.2566 0.2106 0.045 Uiso 0.5 1 calc R U P A 2
C2I C 0.2883(4) 0.1932(5) 0.1674(7) 0.038(3) Uani 0.5 1 d D . P A 2
H2I1 H 0.3034 0.1873 0.1295 0.045 Uiso 0.5 1 calc R U P A 2
H2I2 H 0.3046 0.1659 0.2017 0.045 Uiso 0.5 1 calc R U P A 2
O2I O 0.2325(4) 0.1850(4) 0.1490(5) 0.056(2) Uani 0.5 1 d D . P A 2
C3I C 0.2233(8) 0.1261(5) 0.1341(11) 0.065(6) Uani 0.5 1 d D . P A 2
H3I1 H 0.2531 0.1102 0.1202 0.097 Uiso 0.5 1 calc R U P A 2
H3I2 H 0.1915 0.1219 0.0992 0.097 Uiso 0.5 1 calc R U P A 2
H3I3 H 0.2189 0.1061 0.1729 0.097 Uiso 0.5 1 calc R U P A 2
O1N O 0.2217(6) 0.3662(6) 0.0676(8) 0.049(3) Uani 0.5 1 d D . P A 1
C1N C 0.1854(5) 0.4028(6) 0.0241(7) 0.043(3) Uani 0.5 1 d D . P A 1
H1N1 H 0.1856 0.3931 -0.0212 0.052 Uiso 0.5 1 calc R U P A 1
H1N2 H 0.1976 0.4422 0.0318 0.052 Uiso 0.5 1 calc R U P A 1
C2N C 0.1303(5) 0.3991(5) 0.0315(8) 0.043(3) Uani 0.5 1 d D . P A 1
H2N1 H 0.1285 0.4138 0.0746 0.052 Uiso 0.5 1 calc R U P A 1
H2N2 H 0.1069 0.4222 -0.0022 0.052 Uiso 0.5 1 calc R U P A 1
O2N O 0.1134(5) 0.3403(5) 0.0252(7) 0.049(3) Uani 0.5 1 d D . P A 1
C3N C 0.0580(5) 0.3362(8) 0.0170(9) 0.067(4) Uani 0.5 1 d D . P A 1
H3N1 H 0.0476 0.2965 0.0129 0.101 Uiso 0.5 1 calc R U P A 1
H3N2 H 0.0483 0.3526 0.0549 0.101 Uiso 0.5 1 calc R U P A 1
H3N3 H 0.0402 0.3566 -0.0222 0.101 Uiso 0.5 1 calc R U P A 1
O1K O 0.2380(6) 0.3746(6) 0.0762(8) 0.050(3) Uani 0.5 1 d D . P A 2
C1K C 0.2201(6) 0.4196(6) 0.0304(8) 0.059(3) Uani 0.5 1 d D . P A 2
H1K1 H 0.1915 0.4404 0.0429 0.070 Uiso 0.5 1 calc R U P A 2
H1K2 H 0.2062 0.4035 -0.0134 0.070 Uiso 0.5 1 calc R U P A 2
C2K C 0.2640(6) 0.4590(6) 0.0290(8) 0.059(3) Uani 0.5 1 d D . P A 2
H2K1 H 0.2518 0.4894 -0.0030 0.070 Uiso 0.5 1 calc R U P A 2
H2K2 H 0.2773 0.4764 0.0723 0.070 Uiso 0.5 1 calc R U P A 2
O2K O 0.3050(5) 0.4270(5) 0.0111(5) 0.050(3) Uani 0.5 1 d D . P A 2
C3K C 0.3456(8) 0.4638(8) -0.0006(10) 0.081(6) Uani 0.5 1 d D . P A 2
H3K1 H 0.3736 0.4410 -0.0108 0.122 Uiso 0.5 1 calc R U P A 2
H3K2 H 0.3598 0.4864 0.0383 0.122 Uiso 0.5 1 calc R U P A 2
H3K3 H 0.3309 0.4887 -0.0372 0.122 Uiso 0.5 1 calc R U P A 2
O1O O 0.0751(5) 0.2297(5) 0.3679(5) 0.167(4) Uiso 1 1 d D . . . .
C1O C 0.0842(6) 0.2012(7) 0.4298(7) 0.152(6) Uiso 1 1 d D . . . .
H1O1 H 0.1199 0.2097 0.4559 0.182 Uiso 1 1 calc R U . . .
H1O2 H 0.0814 0.1599 0.4229 0.182 Uiso 1 1 calc R U . . .
C2O C 0.0450(6) 0.2203(7) 0.4647(7) 0.139(5) Uiso 1 1 d D . . . .
H2O1 H 0.0588 0.2204 0.5124 0.166 Uiso 1 1 calc R U . . .
H2O2 H 0.0122 0.1983 0.4529 0.166 Uiso 1 1 calc R U . . .
C3O C 0.0392(8) 0.2778(8) 0.4367(9) 0.202(8) Uiso 1 1 d D . . . .
H3O1 H 0.0650 0.3029 0.4648 0.243 Uiso 1 1 calc R U . . .
H3O2 H 0.0039 0.2921 0.4364 0.243 Uiso 1 1 calc R U . . .
C4O C 0.0468(8) 0.2799(8) 0.3690(9) 0.198(8) Uiso 1 1 d D . . . .
H4O1 H 0.0130 0.2795 0.3361 0.237 Uiso 1 1 calc R U . . .
H4O2 H 0.0671 0.3134 0.3622 0.237 Uiso 1 1 calc R U . . .
O1P O 0.5231(12) 0.5402(10) 0.3087(12) 0.229(13) Uiso 0.5 1 d D . P D -1
C1P C 0.507(2) 0.5369(9) 0.2397(14) 0.160(14) Uiso 0.5 1 d D . P D -1
H1P1 H 0.4728 0.5186 0.2258 0.192 Uiso 0.5 1 calc R U P D -1
H1P2 H 0.5331 0.5147 0.2228 0.192 Uiso 0.5 1 calc R U P D -1
C2P C 0.5049(10) 0.5952(10) 0.2148(9) 0.107 Uiso 0.5 1 d D U P D -1
H2P1 H 0.5319 0.6018 0.1902 0.129 Uiso 0.5 1 calc R U P D -1
H2P2 H 0.4701 0.6035 0.1863 0.129 Uiso 0.5 1 calc R U P D -1
C3P C 0.5146(12) 0.6285(9) 0.2723(9) 0.116 Uiso 0.5 1 d D U P D -1
H3P1 H 0.4886 0.6594 0.2667 0.139 Uiso 0.5 1 calc R U P D -1
H3P2 H 0.5497 0.6457 0.2797 0.139 Uiso 0.5 1 calc R U P D -1
C4P C 0.5115(11) 0.5936(11) 0.3307(10) 0.116 Uiso 0.5 1 d D U P D -1
H4P1 H 0.5377 0.6055 0.3702 0.139 Uiso 0.5 1 calc R U P D -1
H4P2 H 0.4761 0.5948 0.3391 0.139 Uiso 0.5 1 calc R U P D -1
O1R O -0.0208(9) 0.4046(9) 0.3038(10) 0.151(8) Uiso 0.5 1 d D . P E -1
C1R C -0.0408(11) 0.4056(14) 0.2344(12) 0.149(6) Uiso 0.5 1 d D . P E -1
H1R1 H -0.0765 0.4218 0.2236 0.179 Uiso 0.5 1 calc R U P E -1
H1R2 H -0.0429 0.3668 0.2170 0.179 Uiso 0.5 1 calc R U P E -1
C2R C -0.0059(11) 0.4404(16) 0.2038(12) 0.149(6) Uiso 0.5 1 d D . P E -1
H2R1 H 0.0004 0.4222 0.1644 0.179 Uiso 0.5 1 calc R U P E -1
H2R2 H -0.0199 0.4788 0.1930 0.179 Uiso 0.5 1 calc R U P E -1
C3R C 0.0412(11) 0.4409(15) 0.2571(13) 0.149(6) Uiso 0.5 1 d D . P E -1
H3R1 H 0.0582 0.4782 0.2589 0.179 Uiso 0.5 1 calc R U P E -1
H3R2 H 0.0660 0.4122 0.2487 0.179 Uiso 0.5 1 calc R U P E -1
C4R C 0.0288(11) 0.4287(15) 0.3226(11) 0.149(6) Uiso 0.5 1 d D . P E -1
H4R1 H 0.0544 0.4021 0.3488 0.179 Uiso 0.5 1 calc R U P E -1
H4R2 H 0.0282 0.4637 0.3478 0.179 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Hf1 O1 2.013(5) . ?
Hf1 O2 2.009(6) . ?
Hf1 O1G 2.057(5) . ?
Hf1 O1H 2.043(19) . ?
Hf1 O3H 2.130(19) . ?
Hf1 O1I 2.18(8) . ?
Hf1 O1K 2.031(16) . ?
Hf1 O1L 2.09(8) . ?
Hf1 O1N 2.253(16) . ?
Sr1 O3 2.504(14) . ?
Sr1 O4 2.618(11) 7 ?
Sr1 O1G 2.639(5) . ?
Sr1 O2G 2.737(7) . ?
Sr1 O1I 2.66(8) . ?
Sr1 O2I 2.712(10) . ?
Sr1 O1J 2.443(10) . ?
Sr1 O2J 2.812(14) . ?
Sr1 O1M 2.228(10) . ?
Sr1 O1N 2.452(14) . ?
Sr1 O2N 2.508(13) . ?
Sr1 O1L 2.55(9) . ?
Sr21 O3 2.032(11) 7 ?
Sr21 O3 2.768(10) . ?
Sr21 O4 2.546(12) . ?
Sr21 O1H 2.664(15) . ?
Sr21 O2H 2.626(12) . ?
Sr21 O1L 2.85(4) . ?
Sr21 O1M 2.451(11) 7 ?
Sr21 O2M 2.653(11) 7 ?
Sr21 O1N 2.561(19) . ?
Sr22 O3 2.561(11) 7 ?
Sr22 O4 2.512(11) . ?
Sr22 O3H 2.678(16) . ?
Sr22 O4H 2.686(14) . ?
Sr22 O1I 2.39(4) . ?
Sr22 O1J 2.314(11) 7 ?
Sr22 O1K 2.629(18) . ?
Sr22 O2K 2.604(11) . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
O1 Si1 1.604(5) . ?
Si1 C1C2 1.882(16) . ?
Si1 C1A 1.898(5) . ?
Si1 C1B 1.913(5) . ?
Si1 C1C1 1.918(15) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C1 C2C1 1.3900 . ?
C1C1 C6C1 1.3900 . ?
C2C1 C3C1 1.3900 . ?
C2C1 H2C1 0.9500 . ?
C3C1 C4C1 1.3900 . ?
C3C1 H3C1 0.9500 . ?
C4C1 C5C1 1.3900 . ?
C4C1 H4C1 0.9500 . ?
C5C1 C6C1 1.3900 . ?
C5C1 H5C1 0.9500 . ?
C6C1 H6C1 0.9500 . ?
C1C2 C2C2 1.3900 . ?
C1C2 C6C2 1.3900 . ?
C2C2 C3C2 1.3900 . ?
C2C2 H2C2 0.9500 . ?
C3C2 C4C2 1.3900 . ?
C3C2 H3C2 0.9500 . ?
C4C2 C5C2 1.3900 . ?
C4C2 H4C2 0.9500 . ?
C5C2 C6C2 1.3900 . ?
C5C2 H5C2 0.9500 . ?
C6C2 H6C2 0.9500 . ?
O2 Si2 1.605(6) . ?
Si2 C1D1 1.734(14) . ?
Si2 C1E1 1.822(13) . ?
Si2 C1F1 1.885(16) . ?
Si2 C1F2 1.946(16) . ?
Si2 C1E2 1.993(12) . ?
Si2 C1D2 2.045(14) . ?
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 . ?
C1E1 C2E1 1.3900 . ?
C1E1 C6E1 1.3900 . ?
C2E1 C3E1 1.3900 . ?
C2E1 H2E1 0.9500 . ?
C3E1 C4E1 1.3900 . ?
C3E1 H3E1 0.9500 . ?
C4E1 C5E1 1.3900 . ?
C4E1 H4E1 0.9500 . ?
C5E1 C6E1 1.3900 . ?
C5E1 H5E1 0.9500 . ?
C6E1 H6E1 0.9500 . ?
C1E2 C2E2 1.3900 . ?
C1E2 C6E2 1.3900 . ?
C2E2 C3E2 1.3900 . ?
C2E2 H2E2 0.9500 . ?
C3E2 C4E2 1.3900 . ?
C3E2 H3E2 0.9500 . ?
C4E2 C5E2 1.3900 . ?
C4E2 H4E2 0.9500 . ?
C5E2 C6E2 1.3900 . ?
C5E2 H5E2 0.9500 . ?
C6E2 H6E2 0.9500 . ?
C1F1 C2F1 1.3900 . ?
C1F1 C6F1 1.3900 . ?
C2F1 C3F1 1.3900 . ?
C2F1 H2F1 0.9500 . ?
C3F1 C4F1 1.3900 . ?
C3F1 H3F1 0.9500 . ?
C4F1 C5F1 1.3900 . ?
C4F1 H4F1 0.9500 . ?
C5F1 C6F1 1.3900 . ?
C5F1 H5F1 0.9500 . ?
C6F1 H6F1 0.9500 . ?
C1F2 C2F2 1.3900 . ?
C1F2 C6F2 1.3900 . ?
C2F2 C3F2 1.3900 . ?
C2F2 H2F2 0.9500 . ?
C3F2 C4F2 1.3900 . ?
C3F2 H3F2 0.9500 . ?
C4F2 C5F2 1.3900 . ?
C4F2 H4F2 0.9500 . ?
C5F2 C6F2 1.3900 . ?
C5F2 H5F2 0.9500 . ?
C6F2 H6F2 0.9500 . ?
O1G C1G 1.382(10) . ?
C1G C2G 1.509(12) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G O2G 1.406(10) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
O2G C3G 1.417(12) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
O1H C1H 1.443(10) . ?
C1H C2H 1.500(9) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H O2H 1.445(9) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
O2H C3H 1.439(9) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O3H C4H 1.446(10) . ?
C4H C5H 1.488(10) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H O4H 1.451(10) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
O4H C6H 1.438(9) . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
O1L C1L 1.444(10) . ?
C1L C2L 1.500(10) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L O2L 1.434(9) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
O2L C3L 1.437(9) . ?
C3L H3L1 0.9800 . ?
C3L H3L2 0.9800 . ?
C3L H3L3 0.9800 . ?
O1J C1J 1.420(9) . ?
C1J C2J 1.492(10) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C2J O2J 1.423(9) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
O2J C3J 1.441(9) . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
O1M C1M 1.441(9) . ?
C1M C2M 1.502(10) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C2M O2M 1.443(9) . ?
C2M H2M1 0.9900 . ?
C2M H2M2 0.9900 . ?
O2M C3M 1.444(9) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O1I C1I 1.443(9) . ?
C1I C2I 1.498(10) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I O2I 1.441(9) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
O2I C3I 1.442(9) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
O1N C1N 1.447(9) . ?
C1N C2N 1.501(9) . ?
C1N H1N1 0.9900 . ?
C1N H1N2 0.9900 . ?
C2N O2N 1.462(9) . ?
C2N H2N1 0.9900 . ?
C2N H2N2 0.9900 . ?
O2N C3N 1.432(9) . ?
C3N H3N1 0.9800 . ?
C3N H3N2 0.9800 . ?
C3N H3N3 0.9800 . ?
O1K C1K 1.444(9) . ?
C1K C2K 1.495(9) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K O2K 1.446(9) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
O2K C3K 1.449(9) . ?
C3K H3K1 0.9800 . ?
C3K H3K2 0.9800 . ?
C3K H3K3 0.9800 . ?
O1O C4O 1.409(17) . ?
O1O C1O 1.445(14) . ?
C1O C2O 1.481(15) . ?
C1O H1O1 0.9900 . ?
C1O H1O2 0.9900 . ?
C2O C3O 1.481(17) . ?
C2O H2O1 0.9900 . ?
C2O H2O2 0.9900 . ?
C3O C4O 1.497(17) . ?
C3O H3O1 0.9900 . ?
C3O H3O2 0.9900 . ?
C4O H4O1 0.9900 . ?
C4O H4O2 0.9900 . ?
O1P C4P 1.41(2) . ?
O1P C1P 1.42(2) . ?
C1P C2P 1.477(19) . ?
C1P H1P1 0.9900 . ?
C1P H1P2 0.9900 . ?
C2P C3P 1.425(19) . ?
C2P H2P1 0.9900 . ?
C2P H2P2 0.9900 . ?
C3P C4P 1.51(2) . ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?
C4P H4P1 0.9900 . ?
C4P H4P2 0.9900 . ?
O1R C4R 1.39(2) . ?
O1R C1R 1.441(19) . ?
C1R C2R 1.50(2) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.46(2) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.53(2) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?

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
_geom_angle_publ_flag
O2 Hf1 O1 99.5(2) . . ?
O2 Hf1 O1K 165.2(5) . . ?
O1 Hf1 O1K 91.9(5) . . ?
O2 Hf1 O1H 99.6(4) . . ?
O1 Hf1 O1H 97.2(6) . . ?
O2 Hf1 O1G 95.9(2) . . ?
O1 Hf1 O1G 93.3(2) . . ?
O1K Hf1 O1G 92.9(5) . . ?
O1H Hf1 O1G 159.6(4) . . ?
O2 Hf1 O1L 93.4(19) . . ?
O1 Hf1 O1L 165(2) . . ?
O1H Hf1 O1L 87.9(15) . . ?
O1G Hf1 O1L 78.0(17) . . ?
O2 Hf1 O3H 84.9(5) . . ?
O1 Hf1 O3H 96.8(6) . . ?
O1K Hf1 O3H 84.3(6) . . ?
O1G Hf1 O3H 169.6(5) . . ?
O2 Hf1 O1I 97.0(17) . . ?
O1 Hf1 O1I 163.5(17) . . ?
O1K Hf1 O1I 71.7(16) . . ?
O1G Hf1 O1I 85.8(18) . . ?
O3H Hf1 O1I 83.8(18) . . ?
O2 Hf1 O1N 168.2(4) . . ?
O1 Hf1 O1N 92.2(4) . . ?
O1H Hf1 O1N 80.3(6) . . ?
O1G Hf1 O1N 81.8(4) . . ?
O1L Hf1 O1N 74.8(19) . . ?
O1M Sr1 O1N 143.3(5) . . ?
O1M Sr1 O3 63.1(4) . . ?
O1J Sr1 O3 57.7(4) . . ?
O1N Sr1 O3 86.0(5) . . ?
O1M Sr1 O2N 138.1(4) . . ?
O1N Sr1 O2N 70.0(4) . . ?
O3 Sr1 O2N 112.0(5) . . ?
O1M Sr1 O1L 92.9(15) . . ?
O1N Sr1 O1L 63.7(11) . . ?
O3 Sr1 O1L 85.7(14) . . ?
O2N Sr1 O1L 128.9(15) . . ?
O1M Sr1 O4 53.6(4) . 7 ?
O1J Sr1 O4 45.4(4) . 7 ?
O1N Sr1 O4 143.6(4) . 7 ?
O3 Sr1 O4 79.7(3) . 7 ?
O2N Sr1 O4 84.6(4) . 7 ?
O1L Sr1 O4 146.5(15) . 7 ?
O1M Sr1 O1G 127.2(3) . . ?
O1J Sr1 O1G 147.7(3) . . ?
O1N Sr1 O1G 67.3(5) . . ?
O3 Sr1 O1G 143.3(3) . . ?
O2N Sr1 O1G 83.0(3) . . ?
O1L Sr1 O1G 60.4(16) . . ?
O4 Sr1 O1G 136.5(3) 7 . ?
O1J Sr1 O1I 134.4(12) . . ?
O3 Sr1 O1I 79.3(15) . . ?
O4 Sr1 O1I 145.8(15) 7 . ?
O1G Sr1 O1I 65.9(16) . . ?
O1J Sr1 O2I 117.6(3) . . ?
O3 Sr1 O2I 83.1(4) . . ?
O4 Sr1 O2I 84.6(3) 7 . ?
O1G Sr1 O2I 92.9(3) . . ?
O1I Sr1 O2I 66.3(11) . . ?
O1M Sr1 O2G 91.9(3) . . ?
O1J Sr1 O2G 109.2(3) . . ?
O1N Sr1 O2G 121.5(5) . . ?
O3 Sr1 O2G 152.1(3) . . ?
O2N Sr1 O2G 77.6(4) . . ?
O1L Sr1 O2G 109.1(11) . . ?
O4 Sr1 O2G 75.1(3) 7 . ?
O1G Sr1 O2G 61.46(18) . . ?
O1I Sr1 O2G 116.2(11) . . ?
O2I Sr1 O2G 82.8(3) . . ?
O1J Sr1 O2J 61.9(4) . . ?
O3 Sr1 O2J 106.4(5) . . ?
O4 Sr1 O2J 86.4(4) 7 . ?
O1G Sr1 O2J 85.9(3) . . ?
O1I Sr1 O2J 125.5(12) . . ?
O2I Sr1 O2J 165.5(4) . . ?
O2G Sr1 O2J 84.0(4) . . ?
O3 Sr21 O1M 66.7(5) 7 7 ?
O3 Sr21 O4 90.9(4) 7 . ?
O1M Sr21 O4 52.5(4) 7 . ?
O3 Sr21 O1N 88.5(5) 7 . ?
O1M Sr21 O1N 113.5(5) 7 . ?
O4 Sr21 O1N 164.4(4) . . ?
O3 Sr21 O2H 141.1(5) 7 . ?
O1M Sr21 O2H 103.8(4) 7 . ?
O4 Sr21 O2H 58.3(4) . . ?
O1N Sr21 O2H 127.7(4) . . ?
O3 Sr21 O2M 120.7(5) 7 7 ?
O1M Sr21 O2M 65.0(3) 7 7 ?
O4 Sr21 O2M 85.8(4) . 7 ?
O1N Sr21 O2M 81.1(5) . 7 ?
O2H Sr21 O2M 83.0(4) . 7 ?
O3 Sr21 O1H 144.1(6) 7 . ?
O1M Sr21 O1H 144.0(5) 7 . ?
O4 Sr21 O1H 121.8(4) . . ?
O1N Sr21 O1H 64.1(5) . . ?
O2H Sr21 O1H 64.1(4) . . ?
O2M Sr21 O1H 79.5(5) 7 . ?
O3 Sr21 O3 10.4(6) 7 . ?
O1M Sr21 O3 74.3(4) 7 . ?
O4 Sr21 O3 101.3(4) . . ?
O1N Sr21 O3 78.7(4) . . ?
O2H Sr21 O3 148.6(4) . . ?
O2M Sr21 O3 121.6(4) 7 . ?
O1H Sr21 O3 134.2(5) . . ?
O3 Sr21 O1L 84(2) 7 . ?
O1M Sr21 O1L 150(2) 7 . ?
O4 Sr21 O1L 137.2(9) . . ?
O1N Sr21 O1L 58.2(9) . . ?
O2H Sr21 O1L 102.7(18) . . ?
O2M Sr21 O1L 132.9(13) 7 . ?
O1H Sr21 O1L 63(2) . . ?
O3 Sr21 O1L 76(2) . . ?
O3 Sr21 O2L 86.8(5) 7 . ?
O1M Sr21 O2L 122.5(3) 7 . ?
O4 Sr21 O2L 79.8(3) . . ?
O1N Sr21 O2L 115.7(4) . . ?
O2H Sr21 O2L 66.3(3) . . ?
O2M Sr21 O2L 149.3(4) 7 . ?
O1H Sr21 O2L 85.2(4) . . ?
O3 Sr21 O2L 88.0(4) . . ?
O1L Sr21 O2L 57.5(9) . . ?
O1J Sr22 O1I 98.3(18) 7 . ?
O1J Sr22 O4 47.7(4) 7 . ?
O1I Sr22 O4 145.8(19) . . ?
O1J Sr22 O3 58.4(4) 7 7 ?
O1I Sr22 O3 77(2) . 7 ?
O4 Sr22 O3 80.6(4) . 7 ?
O1J Sr22 O2K 133.9(4) 7 . ?
O1I Sr22 O2K 121.4(12) . . ?
O4 Sr22 O2K 89.5(3) . . ?
O3 Sr22 O2K 105.5(4) 7 . ?
O1J Sr22 O1K 136.4(4) 7 . ?
O1I Sr22 O1K 58.8(10) . . ?
O4 Sr22 O1K 140.9(4) . . ?
O3 Sr22 O1K 79.5(5) 7 . ?
O2K Sr22 O1K 64.3(4) . . ?
O1J Sr22 O3H 147.5(5) 7 . ?
O1I Sr22 O3H 69(2) . . ?
O4 Sr22 O3H 139.6(5) . . ?
O3 Sr22 O3H 139.0(5) 7 . ?
O2K Sr22 O3H 74.7(5) . . ?
O1K Sr22 O3H 63.5(5) . . ?
O1J Sr22 O4H 98.9(4) 7 . ?
O1I Sr22 O4H 116(2) . . ?
O4 Sr22 O4H 78.2(4) . . ?
O3 Sr22 O4H 156.3(4) 7 . ?
O2K Sr22 O4H 85.1(4) . . ?
O1K Sr22 O4H 124.1(5) . . ?
O3H Sr22 O4H 63.8(4) . . ?
O1J Sr22 O3 63.4(4) 7 . ?
O1I Sr22 O3 69(2) . . ?
O4 Sr22 O3 89.2(4) . . ?
O3 Sr22 O3 8.7(5) 7 . ?
O2K Sr22 O3 107.4(4) . . ?
O1K Sr22 O3 73.3(4) . . ?
O3H Sr22 O3 130.8(5) . . ?
O4H Sr22 O3 162.3(4) . . ?
Sr21 O3 Sr1 101.8(4) 7 . ?
Sr1 O3 Sr22 100.6(3) . 7 ?
Sr21 O3 Sr21 169.6(6) 7 . ?
Sr1 O3 Sr21 88.5(4) . . ?
Sr21 O3 Sr1 93.4(5) 7 7 ?
Sr1 O3 Sr1 164.7(4) . 7 ?
Sr22 O3 Sr1 94.5(4) 7 7 ?
Sr21 O3 Sr1 76.2(2) . 7 ?
Sr1 O3 Sr22 87.8(4) . . ?
Sr22 O3 Sr22 171.3(5) 7 . ?
Sr1 O3 Sr22 77.0(2) 7 . ?
Sr21 O3 H3 90.0 7 . ?
Sr1 O3 H3 93.7 . . ?
Sr22 O3 H3 102.4 7 . ?
Sr21 O3 H3 88.4 . . ?
Sr1 O3 H3 85.4 7 . ?
Sr22 O3 H3 79.0 . . ?
Sr22 O4 Sr1 98.8(4) . 7 ?
Sr21 O4 Sr1 86.3(4) . 7 ?
Sr22 O4 H4 123.5 . . ?
Sr21 O4 H4 136.8 . . ?
Sr1 O4 H4 136.8 7 . ?
Si1 O1 Hf1 174.1(4) . . ?
O1 Si1 C1C2 109.2(7) . . ?
O1 Si1 C1A 108.9(3) . . ?
C1C2 Si1 C1A 113.7(7) . . ?
O1 Si1 C1B 112.4(3) . . ?
C1C2 Si1 C1B 104.4(7) . . ?
C1A Si1 C1B 108.2(3) . . ?
O1 Si1 C1C1 109.3(7) . . ?
C1A Si1 C1C1 109.7(6) . . ?
C1B Si1 C1C1 108.3(7) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A Si1 118.3(3) . . ?
C6A C1A Si1 121.7(3) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Si1 121.1(4) . . ?
C6B C1B Si1 118.9(4) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C2C1 C1C1 C6C1 120.0 . . ?
C2C1 C1C1 Si1 121.2(12) . . ?
C6C1 C1C1 Si1 118.8(12) . . ?
C1C1 C2C1 C3C1 120.0 . . ?
C1C1 C2C1 H2C1 120.0 . . ?
C3C1 C2C1 H2C1 120.0 . . ?
C4C1 C3C1 C2C1 120.0 . . ?
C4C1 C3C1 H3C1 120.0 . . ?
C2C1 C3C1 H3C1 120.0 . . ?
C5C1 C4C1 C3C1 120.0 . . ?
C5C1 C4C1 H4C1 120.0 . . ?
C3C1 C4C1 H4C1 120.0 . . ?
C4C1 C5C1 C6C1 120.0 . . ?
C4C1 C5C1 H5C1 120.0 . . ?
C6C1 C5C1 H5C1 120.0 . . ?
C5C1 C6C1 C1C1 120.0 . . ?
C5C1 C6C1 H6C1 120.0 . . ?
C1C1 C6C1 H6C1 120.0 . . ?
C2C2 C1C2 C6C2 120.0 . . ?
C2C2 C1C2 Si1 122.5(12) . . ?
C6C2 C1C2 Si1 117.5(12) . . ?
C1C2 C2C2 C3C2 120.0 . . ?
C1C2 C2C2 H2C2 120.0 . . ?
C3C2 C2C2 H2C2 120.0 . . ?
C4C2 C3C2 C2C2 120.0 . . ?
C4C2 C3C2 H3C2 120.0 . . ?
C2C2 C3C2 H3C2 120.0 . . ?
C3C2 C4C2 C5C2 120.0 . . ?
C3C2 C4C2 H4C2 120.0 . . ?
C5C2 C4C2 H4C2 120.0 . . ?
C4C2 C5C2 C6C2 120.0 . . ?
C4C2 C5C2 H5C2 120.0 . . ?
C6C2 C5C2 H5C2 120.0 . . ?
C5C2 C6C2 C1C2 120.0 . . ?
C5C2 C6C2 H6C2 120.0 . . ?
C1C2 C6C2 H6C2 120.0 . . ?
Si2 O2 Hf1 176.7(4) . . ?
O2 Si2 C1D1 111.5(8) . . ?
O2 Si2 C1E1 114.9(8) . . ?
C1D1 Si2 C1E1 104.4(11) . . ?
O2 Si2 C1F1 108.1(7) . . ?
C1D1 Si2 C1F1 111.9(11) . . ?
C1E1 Si2 C1F1 105.9(10) . . ?
O2 Si2 C1F2 114.4(8) . . ?
O2 Si2 C1E2 104.3(7) . . ?
C1F2 Si2 C1E2 110.2(9) . . ?
O2 Si2 C1D2 108.2(7) . . ?
C1F2 Si2 C1D2 102.0(10) . . ?
C1E2 Si2 C1D2 118.1(9) . . ?
C2D1 C1D1 C6D1 120.0 . . ?
C2D1 C1D1 Si2 120.2(12) . . ?
C6D1 C1D1 Si2 119.4(12) . . ?
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 . . ?
C3D1 C4D1 C5D1 120.0 . . ?
C3D1 C4D1 H4D1 120.0 . . ?
C5D1 C4D1 H4D1 120.0 . . ?
C6D1 C5D1 C4D1 120.0 . . ?
C6D1 C5D1 H5D1 120.0 . . ?
C4D1 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 115.6(11) . . ?
C6D2 C1D2 Si2 124.2(11) . . ?
C1D2 C2D2 C3D2 120.0 . . ?
C1D2 C2D2 H2D2 120.0 . . ?
C3D2 C2D2 H2D2 120.0 . . ?
C4D2 C3D2 C2D2 120.0 . . ?
C4D2 C3D2 H3D2 120.0 . . ?
C2D2 C3D2 H3D2 120.0 . . ?
C3D2 C4D2 C5D2 120.0 . . ?
C3D2 C4D2 H4D2 120.0 . . ?
C5D2 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 . . ?
C2E1 C1E1 C6E1 120.0 . . ?
C2E1 C1E1 Si2 121.0(11) . . ?
C6E1 C1E1 Si2 118.9(11) . . ?
C3E1 C2E1 C1E1 120.0 . . ?
C3E1 C2E1 H2E1 120.0 . . ?
C1E1 C2E1 H2E1 120.0 . . ?
C2E1 C3E1 C4E1 120.0 . . ?
C2E1 C3E1 H3E1 120.0 . . ?
C4E1 C3E1 H3E1 120.0 . . ?
C5E1 C4E1 C3E1 120.0 . . ?
C5E1 C4E1 H4E1 120.0 . . ?
C3E1 C4E1 H4E1 120.0 . . ?
C4E1 C5E1 C6E1 120.0 . . ?
C4E1 C5E1 H5E1 120.0 . . ?
C6E1 C5E1 H5E1 120.0 . . ?
C5E1 C6E1 C1E1 120.0 . . ?
C5E1 C6E1 H6E1 120.0 . . ?
C1E1 C6E1 H6E1 120.0 . . ?
C2E2 C1E2 C6E2 120.0 . . ?
C2E2 C1E2 Si2 120.4(10) . . ?
C6E2 C1E2 Si2 119.6(10) . . ?
C1E2 C2E2 C3E2 120.0 . . ?
C1E2 C2E2 H2E2 120.0 . . ?
C3E2 C2E2 H2E2 120.0 . . ?
C4E2 C3E2 C2E2 120.0 . . ?
C4E2 C3E2 H3E2 120.0 . . ?
C2E2 C3E2 H3E2 120.0 . . ?
C3E2 C4E2 C5E2 120.0 . . ?
C3E2 C4E2 H4E2 120.0 . . ?
C5E2 C4E2 H4E2 120.0 . . ?
C6E2 C5E2 C4E2 120.0 . . ?
C6E2 C5E2 H5E2 120.0 . . ?
C4E2 C5E2 H5E2 120.0 . . ?
C5E2 C6E2 C1E2 120.0 . . ?
C5E2 C6E2 H6E2 120.0 . . ?
C1E2 C6E2 H6E2 120.0 . . ?
C2F1 C1F1 C6F1 120.0 . . ?
C2F1 C1F1 Si2 120.1(13) . . ?
C6F1 C1F1 Si2 119.8(13) . . ?
C3F1 C2F1 C1F1 120.0 . . ?
C3F1 C2F1 H2F1 120.0 . . ?
C1F1 C2F1 H2F1 120.0 . . ?
C2F1 C3F1 C4F1 120.0 . . ?
C2F1 C3F1 H3F1 120.0 . . ?
C4F1 C3F1 H3F1 120.0 . . ?
C5F1 C4F1 C3F1 120.0 . . ?
C5F1 C4F1 H4F1 120.0 . . ?
C3F1 C4F1 H4F1 120.0 . . ?
C6F1 C5F1 C4F1 120.0 . . ?
C6F1 C5F1 H5F1 120.0 . . ?
C4F1 C5F1 H5F1 120.0 . . ?
C5F1 C6F1 C1F1 120.0 . . ?
C5F1 C6F1 H6F1 120.0 . . ?
C1F1 C6F1 H6F1 120.0 . . ?
C2F2 C1F2 C6F2 120.0 . . ?
C2F2 C1F2 Si2 117.8(12) . . ?
C6F2 C1F2 Si2 122.0(12) . . ?
C3F2 C2F2 C1F2 120.0 . . ?
C3F2 C2F2 H2F2 120.0 . . ?
C1F2 C2F2 H2F2 120.0 . . ?
C2F2 C3F2 C4F2 120.0 . . ?
C2F2 C3F2 H3F2 120.0 . . ?
C4F2 C3F2 H3F2 120.0 . . ?
C5F2 C4F2 C3F2 120.0 . . ?
C5F2 C4F2 H4F2 120.0 . . ?
C3F2 C4F2 H4F2 120.0 . . ?
C4F2 C5F2 C6F2 120.0 . . ?
C4F2 C5F2 H5F2 120.0 . . ?
C6F2 C5F2 H5F2 120.0 . . ?
C5F2 C6F2 C1F2 120.0 . . ?
C5F2 C6F2 H6F2 120.0 . . ?
C1F2 C6F2 H6F2 120.0 . . ?
C1G O1G Hf1 143.1(5) . . ?
C1G O1G Sr1 116.5(5) . . ?
Hf1 O1G Sr1 94.93(19) . . ?
O1G C1G C2G 109.7(8) . . ?
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 . . ?
O2G C2G C1G 109.7(8) . . ?
O2G C2G H2G1 109.7 . . ?
C1G C2G H2G1 109.7 . . ?
O2G C2G H2G2 109.7 . . ?
C1G C2G H2G2 109.7 . . ?
H2G1 C2G H2G2 108.2 . . ?
C2G O2G C3G 112.7(9) . . ?
C2G O2G Sr1 116.4(5) . . ?
C3G O2G Sr1 118.1(6) . . ?
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 128.5(13) . . ?
C1H O1H Sr21 113.7(12) . . ?
Hf1 O1H Sr21 97.8(6) . . ?
O1H C1H C2H 110.2(16) . . ?
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 108.0(14) . . ?
O2H C2H H2H1 110.1 . . ?
C1H C2H H2H1 110.1 . . ?
O2H C2H H2H2 110.1 . . ?
C1H C2H H2H2 110.1 . . ?
H2H1 C2H H2H2 108.4 . . ?
C3H O2H C2H 112.4(14) . . ?
C3H O2H Sr21 116.9(11) . . ?
C2H O2H Sr21 115.3(10) . . ?
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 130.5(14) . . ?
C4H O3H Sr22 108.8(15) . . ?
Hf1 O3H Sr22 90.8(5) . . ?
O3H C4H C5H 110.8(19) . . ?
O3H C4H H4H1 109.5 . . ?
C5H C4H H4H1 109.5 . . ?
O3H C4H H4H2 109.5 . . ?
C5H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 108.1 . . ?
O4H C5H C4H 111.6(18) . . ?
O4H C5H H5H1 109.3 . . ?
C4H C5H H5H1 109.3 . . ?
O4H C5H H5H2 109.3 . . ?
C4H C5H H5H2 109.3 . . ?
H5H1 C5H H5H2 108.0 . . ?
C6H O4H C5H 107.0(17) . . ?
C6H O4H Sr22 130.5(13) . . ?
C5H O4H Sr22 116.3(11) . . ?
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 130(6) . . ?
C1L O1L Sr1 120(5) . . ?
Hf1 O1L Sr1 96.5(17) . . ?
C1L O1L Sr21 122(3) . . ?
Hf1 O1L Sr21 91.2(14) . . ?
Sr1 O1L Sr21 86(2) . . ?
O1L C1L C2L 114(4) . . ?
O1L C1L H1L1 108.7 . . ?
C2L C1L H1L1 108.7 . . ?
O1L C1L H1L2 108.7 . . ?
C2L C1L H1L2 108.7 . . ?
H1L1 C1L H1L2 107.6 . . ?
O2L C2L C1L 110(2) . . ?
O2L C2L H2L1 109.6 . . ?
C1L C2L H2L1 109.6 . . ?
O2L C2L H2L2 109.6 . . ?
C1L C2L H2L2 109.6 . . ?
H2L1 C2L H2L2 108.2 . . ?
C2L O2L C3L 116.4(15) . . ?
C2L O2L Sr21 105.8(10) . . ?
C3L O2L Sr21 121.7(12) . . ?
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 123.1(9) . 7 ?
C1J O1J Sr1 126.3(9) . . ?
Sr22 O1J Sr1 110.0(4) 7 . ?
O1J C1J C2J 113.6(14) . . ?
O1J C1J H1J1 108.8 . . ?
C2J C1J H1J1 108.8 . . ?
O1J C1J H1J2 108.8 . . ?
C2J C1J H1J2 108.8 . . ?
H1J1 C1J H1J2 107.7 . . ?
O2J C2J C1J 109.3(14) . . ?
O2J C2J H2J1 109.8 . . ?
C1J C2J H2J1 109.8 . . ?
O2J C2J H2J2 109.8 . . ?
C1J C2J H2J2 109.8 . . ?
H2J1 C2J H2J2 108.3 . . ?
C2J O2J C3J 112.1(14) . . ?
C2J O2J Sr1 109.4(10) . . ?
C3J O2J Sr1 126.4(11) . . ?
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 135.1(9) . . ?
C1M O1M Sr21 124.1(9) . 7 ?
Sr1 O1M Sr21 98.0(4) . 7 ?
O1M C1M C2M 109.2(13) . . ?
O1M C1M H1M1 109.8 . . ?
C2M C1M H1M1 109.8 . . ?
O1M C1M H1M2 109.8 . . ?
C2M C1M H1M2 109.8 . . ?
H1M1 C1M H1M2 108.3 . . ?
O2M C2M C1M 114.0(13) . . ?
O2M C2M H2M1 108.7 . . ?
C1M C2M H2M1 108.7 . . ?
O2M C2M H2M2 108.7 . . ?
C1M C2M H2M2 108.7 . . ?
H2M1 C2M H2M2 107.6 . . ?
C2M O2M C3M 113.8(13) . . ?
C2M O2M Sr21 112.7(8) . 7 ?
C3M O2M Sr21 131.1(10) . 7 ?
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 120(5) . . ?
C1I O1I Sr22 126(3) . . ?
Hf1 O1I Sr22 98(2) . . ?
C1I O1I Sr1 109(4) . . ?
Hf1 O1I Sr1 91.3(17) . . ?
Sr22 O1I Sr1 107(3) . . ?
O1I C1I C2I 115(4) . . ?
O1I C1I H1I1 108.5 . . ?
C2I C1I H1I1 108.5 . . ?
O1I C1I H1I2 108.5 . . ?
C2I C1I H1I2 108.5 . . ?
H1I1 C1I H1I2 107.5 . . ?
O2I C2I C1I 107.8(12) . . ?
O2I C2I H2I1 110.1 . . ?
C1I C2I H2I1 110.1 . . ?
O2I C2I H2I2 110.1 . . ?
C1I C2I H2I2 110.1 . . ?
H2I1 C2I H2I2 108.5 . . ?
C2I O2I C3I 107.4(12) . . ?
C2I O2I Sr1 110.9(8) . . ?
C3I O2I Sr1 126.2(10) . . ?
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 . . ?
C1N O1N Hf1 128.4(13) . . ?
C1N O1N Sr1 112.2(9) . . ?
Hf1 O1N Sr1 95.4(6) . . ?
C1N O1N Sr21 123.1(12) . . ?
Hf1 O1N Sr21 95.5(4) . . ?
Sr1 O1N Sr21 94.6(5) . . ?
O1N C1N C2N 114.0(13) . . ?
O1N C1N H1N1 108.8 . . ?
C2N C1N H1N1 108.8 . . ?
O1N C1N H1N2 108.8 . . ?
C2N C1N H1N2 108.8 . . ?
H1N1 C1N H1N2 107.7 . . ?
O2N C2N C1N 109.0(12) . . ?
O2N C2N H2N1 109.9 . . ?
C1N C2N H2N1 109.9 . . ?
O2N C2N H2N2 109.9 . . ?
C1N C2N H2N2 109.9 . . ?
H2N1 C2N H2N2 108.3 . . ?
C3N O2N C2N 110.8(13) . . ?
C3N O2N Sr1 129.9(10) . . ?
C2N O2N Sr1 113.0(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 129.1(13) . . ?
C1K O1K Sr22 114.2(12) . . ?
Hf1 O1K Sr22 94.5(5) . . ?
O1K C1K C2K 110.3(13) . . ?
O1K C1K H1K1 109.6 . . ?
C2K C1K H1K1 109.6 . . ?
O1K C1K H1K2 109.6 . . ?
C2K C1K H1K2 109.6 . . ?
H1K1 C1K H1K2 108.1 . . ?
O2K C2K C1K 107.9(13) . . ?
O2K C2K H2K1 110.1 . . ?
C1K C2K H2K1 110.1 . . ?
O2K C2K H2K2 110.1 . . ?
C1K C2K H2K2 110.1 . . ?
H2K1 C2K H2K2 108.4 . . ?
C2K O2K C3K 111.0(13) . . ?
C2K O2K Sr22 116.3(9) . . ?
C3K O2K Sr22 121.1(11) . . ?
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 . . ?
C4O O1O C1O 110.8(12) . . ?
O1O C1O C2O 109.1(12) . . ?
O1O C1O H1O1 109.9 . . ?
C2O C1O H1O1 109.9 . . ?
O1O C1O H1O2 109.9 . . ?
C2O C1O H1O2 109.9 . . ?
H1O1 C1O H1O2 108.3 . . ?
C1O C2O C3O 95.7(12) . . ?
C1O C2O H2O1 112.6 . . ?
C3O C2O H2O1 112.6 . . ?
C1O C2O H2O2 112.6 . . ?
C3O C2O H2O2 112.6 . . ?
H2O1 C2O H2O2 110.1 . . ?
C2O C3O C4O 113.0(15) . . ?
C2O C3O H3O1 109.0 . . ?
C4O C3O H3O1 109.0 . . ?
C2O C3O H3O2 109.0 . . ?
C4O C3O H3O2 109.0 . . ?
H3O1 C3O H3O2 107.8 . . ?
O1O C4O C3O 100.4(14) . . ?
O1O C4O H4O1 111.7 . . ?
C3O C4O H4O1 111.7 . . ?
O1O C4O H4O2 111.7 . . ?
C3O C4O H4O2 111.7 . . ?
H4O1 C4O H4O2 109.5 . . ?
C4P O1P C1P 110.8(19) . . ?
O1P C1P C2P 107.1(18) . . ?
O1P C1P H1P1 110.3 . . ?
C2P C1P H1P1 110.3 . . ?
O1P C1P H1P2 110.3 . . ?
C2P C1P H1P2 110.3 . . ?
H1P1 C1P H1P2 108.5 . . ?
C3P C2P C1P 103.3(16) . . ?
C3P C2P H2P1 111.1 . . ?
C1P C2P H2P1 111.1 . . ?
C3P C2P H2P2 111.1 . . ?
C1P C2P H2P2 111.1 . . ?
H2P1 C2P H2P2 109.1 . . ?
C2P C3P C4P 111.4(18) . . ?
C2P C3P H3P1 109.4 . . ?
C4P C3P H3P1 109.4 . . ?
C2P C3P H3P2 109.4 . . ?
C4P C3P H3P2 109.4 . . ?
H3P1 C3P H3P2 108.0 . . ?
O1P C4P C3P 99.4(16) . . ?
O1P C4P H4P1 111.9 . . ?
C3P C4P H4P1 111.9 . . ?
O1P C4P H4P2 111.9 . . ?
C3P C4P H4P2 111.9 . . ?
H4P1 C4P H4P2 109.6 . . ?
C4R O1R C1R 111.9(17) . . ?
O1R C1R C2R 109.9(18) . . ?
O1R C1R H1R1 109.7 . . ?
C2R C1R H1R1 109.7 . . ?
O1R C1R H1R2 109.7 . . ?
C2R C1R H1R2 109.7 . . ?
H1R1 C1R H1R2 108.2 . . ?
C3R C2R C1R 99.6(17) . . ?
C3R C2R H2R1 111.9 . . ?
C1R C2R H2R1 111.9 . . ?
C3R C2R H2R2 111.9 . . ?
C1R C2R H2R2 111.9 . . ?
H2R1 C2R H2R2 109.6 . . ?
C2R C3R C4R 111.9(19) . . ?
C2R C3R H3R1 109.2 . . ?
C4R C3R H3R1 109.2 . . ?
C2R C3R H3R2 109.2 . . ?
C4R C3R H3R2 109.2 . . ?
H3R1 C3R H3R2 107.9 . . ?
O1R C4R C3R 102.0(17) . . ?
O1R C4R H4R1 111.4 . . ?
C3R C4R H4R1 111.4 . . ?
O1R C4R H4R2 111.4 . . ?
C3R C4R H4R2 111.4 . . ?
H4R1 C4R H4R2 109.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 C1A C2A 14.9(4) . . . . ?
C1C2 Si1 C1A C2A -107.1(8) . . . . ?
C1B Si1 C1A C2A 137.4(3) . . . . ?
C1C1 Si1 C1A C2A -104.7(8) . . . . ?
O1 Si1 C1A C6A -164.8(3) . . . . ?
C1C2 Si1 C1A C6A 73.2(8) . . . . ?
C1B Si1 C1A C6A -42.3(4) . . . . ?
C1C1 Si1 C1A C6A 75.6(8) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
Si1 C1A C2A C3A -179.7(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
Si1 C1A C6A C5A 179.7(4) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Si1 C1B C2B C3B -179.2(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Si1 C1B C6B C5B 179.3(4) . . . . ?
C6C1 C1C1 C2C1 C3C1 0.0 . . . . ?
Si1 C1C1 C2C1 C3C1 176.9(12) . . . . ?
C1C1 C2C1 C3C1 C4C1 0.0 . . . . ?
C2C1 C3C1 C4C1 C5C1 0.0 . . . . ?
C3C1 C4C1 C5C1 C6C1 0.0 . . . . ?
C4C1 C5C1 C6C1 C1C1 0.0 . . . . ?
C2C1 C1C1 C6C1 C5C1 0.0 . . . . ?
Si1 C1C1 C6C1 C5C1 -177.0(12) . . . . ?
O1 Si1 C1C2 C2C2 -173.5(7) . . . . ?
C1A Si1 C1C2 C2C2 -51.6(9) . . . . ?
C1B Si1 C1C2 C2C2 66.1(8) . . . . ?
O1 Si1 C1C2 C6C2 9.9(13) . . . . ?
C1A Si1 C1C2 C6C2 131.7(10) . . . . ?
C1B Si1 C1C2 C6C2 -110.6(11) . . . . ?
C6C2 C1C2 C2C2 C3C2 0.0 . . . . ?
Si1 C1C2 C2C2 C3C2 -176.6(13) . . . . ?
C1C2 C2C2 C3C2 C4C2 0.0 . . . . ?
C2C2 C3C2 C4C2 C5C2 0.0 . . . . ?
C3C2 C4C2 C5C2 C6C2 0.0 . . . . ?
C4C2 C5C2 C6C2 C1C2 0.0 . . . . ?
C2C2 C1C2 C6C2 C5C2 0.0 . . . . ?
Si1 C1C2 C6C2 C5C2 176.7(13) . . . . ?
O2 Si2 C1D1 C2D1 -152.2(8) . . . . ?
C1E1 Si2 C1D1 C2D1 -27.6(13) . . . . ?
C1F1 Si2 C1D1 C2D1 86.5(13) . . . . ?
O2 Si2 C1D1 C6D1 34.8(10) . . . . ?
C1E1 Si2 C1D1 C6D1 159.4(10) . . . . ?
C1F1 Si2 C1D1 C6D1 -86.5(12) . . . . ?
C6D1 C1D1 C2D1 C3D1 0.0 . . . . ?
Si2 C1D1 C2D1 C3D1 -173.0(15) . . . . ?
C1D1 C2D1 C3D1 C4D1 0.0 . . . . ?
C2D1 C3D1 C4D1 C5D1 0.0 . . . . ?
C3D1 C4D1 C5D1 C6D1 0.0 . . . . ?
C4D1 C5D1 C6D1 C1D1 0.0 . . . . ?
C2D1 C1D1 C6D1 C5D1 0.0 . . . . ?
Si2 C1D1 C6D1 C5D1 173.0(14) . . . . ?
C6D2 C1D2 C2D2 C3D2 0.0 . . . . ?
Si2 C1D2 C2D2 C3D2 176.2(14) . . . . ?
C1D2 C2D2 C3D2 C4D2 0.0 . . . . ?
C2D2 C3D2 C4D2 C5D2 0.0 . . . . ?
C3D2 C4D2 C5D2 C6D2 0.0 . . . . ?
C4D2 C5D2 C6D2 C1D2 0.0 . . . . ?
C2D2 C1D2 C6D2 C5D2 0.0 . . . . ?
Si2 C1D2 C6D2 C5D2 -175.9(15) . . . . ?
O2 Si2 C1E1 C2E1 -167.8(9) . . . . ?
C1D1 Si2 C1E1 C2E1 69.8(14) . . . . ?
C1F1 Si2 C1E1 C2E1 -48.5(16) . . . . ?
O2 Si2 C1E1 C6E1 8.7(11) . . . . ?
C1D1 Si2 C1E1 C6E1 -113.8(11) . . . . ?
C1F1 Si2 C1E1 C6E1 127.9(11) . . . . ?
C6E1 C1E1 C2E1 C3E1 0.0 . . . . ?
Si2 C1E1 C2E1 C3E1 176.4(15) . . . . ?
C1E1 C2E1 C3E1 C4E1 0.0 . . . . ?
C2E1 C3E1 C4E1 C5E1 0.0 . . . . ?
C3E1 C4E1 C5E1 C6E1 0.0 . . . . ?
C4E1 C5E1 C6E1 C1E1 0.0 . . . . ?
C2E1 C1E1 C6E1 C5E1 0.0 . . . . ?
Si2 C1E1 C6E1 C5E1 -176.5(15) . . . . ?
C6E2 C1E2 C2E2 C3E2 0.0 . . . . ?
Si2 C1E2 C2E2 C3E2 179.0(12) . . . . ?
C1E2 C2E2 C3E2 C4E2 0.0 . . . . ?
C2E2 C3E2 C4E2 C5E2 0.0 . . . . ?
C3E2 C4E2 C5E2 C6E2 0.0 . . . . ?
C4E2 C5E2 C6E2 C1E2 0.0 . . . . ?
C2E2 C1E2 C6E2 C5E2 0.0 . . . . ?
Si2 C1E2 C6E2 C5E2 -179.0(12) . . . . ?
O2 Si2 C1F1 C2F1 73.0(11) . . . . ?
C1D1 Si2 C1F1 C2F1 -163.7(12) . . . . ?
C1E1 Si2 C1F1 C2F1 -50.6(15) . . . . ?
O2 Si2 C1F1 C6F1 -102.8(7) . . . . ?
C1D1 Si2 C1F1 C6F1 20.4(11) . . . . ?
C1E1 Si2 C1F1 C6F1 133.6(10) . . . . ?
C6F1 C1F1 C2F1 C3F1 0.0 . . . . ?
Si2 C1F1 C2F1 C3F1 -175.8(13) . . . . ?
C1F1 C2F1 C3F1 C4F1 0.0 . . . . ?
C2F1 C3F1 C4F1 C5F1 0.0 . . . . ?
C3F1 C4F1 C5F1 C6F1 0.0 . . . . ?
C4F1 C5F1 C6F1 C1F1 0.0 . . . . ?
C2F1 C1F1 C6F1 C5F1 0.0 . . . . ?
Si2 C1F1 C6F1 C5F1 175.8(13) . . . . ?
C6F2 C1F2 C2F2 C3F2 0.0 . . . . ?
Si2 C1F2 C2F2 C3F2 -175.4(14) . . . . ?
C1F2 C2F2 C3F2 C4F2 0.0 . . . . ?
C2F2 C3F2 C4F2 C5F2 0.0 . . . . ?
C3F2 C4F2 C5F2 C6F2 0.0 . . . . ?
C4F2 C5F2 C6F2 C1F2 0.0 . . . . ?
C2F2 C1F2 C6F2 C5F2 0.0 . . . . ?
Si2 C1F2 C6F2 C5F2 175.2(14) . . . . ?
Hf1 O1G C1G C2G -162.4(6) . . . . ?
Sr1 O1G C1G C2G 52.1(8) . . . . ?
O1G C1G C2G O2G -56.7(10) . . . . ?
C1G C2G O2G C3G 175.9(8) . . . . ?
C1G C2G O2G Sr1 34.9(9) . . . . ?
Hf1 O1H C1H C2H 167.0(12) . . . . ?
Sr21 O1H C1H C2H 44(2) . . . . ?
O1H C1H C2H O2H -61(2) . . . . ?
C1H C2H O2H C3H -175.3(16) . . . . ?
C1H C2H O2H Sr21 47.3(17) . . . . ?
Hf1 O3H C4H C5H 166.9(15) . . . . ?
Sr22 O3H C4H C5H 59(2) . . . . ?
O3H C4H C5H O4H -56(3) . . . . ?
C4H C5H O4H C6H 179.1(19) . . . . ?
C4H C5H O4H Sr22 24(2) . . . . ?
Hf1 O1L C1L C2L -143(3) . . . . ?
Sr1 O1L C1L C2L 86(4) . . . . ?
Sr21 O1L C1L C2L -19(7) . . . . ?
O1L C1L C2L O2L 56(5) . . . . ?
C1L C2L O2L C3L 161(2) . . . . ?
C1L C2L O2L Sr21 -60(2) . . . . ?
Sr22 O1J C1J C2J 152.9(13) 7 . . . ?
Sr1 O1J C1J C2J -17(3) . . . . ?
O1J C1J C2J O2J 44(3) . . . . ?
C1J C2J O2J C3J 167.4(17) . . . . ?
C1J C2J O2J Sr1 -47.4(19) . . . . ?
Sr1 O1M C1M C2M -174.3(12) . . . . ?
Sr21 O1M C1M C2M 29(2) 7 . . . ?
O1M C1M C2M O2M -43(2) . . . . ?
C1M C2M O2M C3M -157.8(18) . . . . ?
C1M C2M O2M Sr21 38(2) . . . 7 ?
Hf1 O1I C1I C2I 150(3) . . . . ?
Sr22 O1I C1I C2I -83(7) . . . . ?
Sr1 O1I C1I C2I 47(3) . . . . ?
O1I C1I C2I O2I -66(3) . . . . ?
C1I C2I O2I C3I -171.9(17) . . . . ?
C1I C2I O2I Sr1 46.6(16) . . . . ?
Hf1 O1N C1N C2N -75.1(17) . . . . ?
Sr1 O1N C1N C2N 41.7(17) . . . . ?
Sr21 O1N C1N C2N 153.4(10) . . . . ?
O1N C1N C2N O2N -54.1(18) . . . . ?
C1N C2N O2N C3N -166.7(13) . . . . ?
C1N C2N O2N Sr1 38.2(14) . . . . ?
Hf1 O1K C1K C2K 73(2) . . . . ?
Sr22 O1K C1K C2K -45.1(17) . . . . ?
O1K C1K C2K O2K 58.8(19) . . . . ?
C1K C2K O2K C3K 171.5(13) . . . . ?
C1K C2K O2K Sr22 -44.7(15) . . . . ?
C4O O1O C1O C2O 22(2) . . . . ?
O1O C1O C2O C3O -30.9(17) . . . . ?
C1O C2O C3O C4O 32(2) . . . . ?
C1O O1O C4O C3O -1(2) . . . . ?
C2O C3O C4O O1O -21(2) . . . . ?
C4P O1P C1P C2P 23(4) . . . . ?
O1P C1P C2P C3P -5(4) . . . . ?
C1P C2P C3P C4P -12(4) . . . . ?
C1P O1P C4P C3P -28(3) . . . . ?
C2P C3P C4P O1P 25(3) . . . . ?
C4R O1R C1R C2R -9(4) . . . . ?
O1R C1R C2R C3R 18(4) . . . . ?
C1R C2R C3R C4R -22(4) . . . . ?
C1R O1R C4R C3R -5(4) . . . . ?
C2R C3R C4R O1R 18(4) . . . . ?

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 O4 0.98 2.46 3.222(17) 134.4 7
C3H H3H2 O4 0.98 1.39 2.19(2) 134.0 .

_refine_diff_density_max         1.188
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.113

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8x2C7H8x2H2O
_database_code_depnum_ccdc_archive 'CCDC 1864526'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_8x2C7H8x2H2O        
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Hf1             3.71 eA-3
RESPONSE: The consequence of the Hf atoms absorption problems.
;
_vrf_PLAT420_8x2C7H8x2H2O        
;
PROBLEM: D-H Without Acceptor       O3       --H3       .     Please Check
RESPONSE: The hydroxy ligand (O3--H3) are involved in the formation  of u3-bridges. Probably the hydrogen atoms could not be precisely located on the water molecule O1W
;
_vrf_PLAT910_8x2C7H8x2H2O        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Technical limitations of diffractometer caused impossible to measure the reflections of the lower angles.
;
_vrf_PLAT971_8x2C7H8x2H2O_2      
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Hf1             3.31 eA-3
RESPONSE: The consequence of the Hf atoms absorption problems. 
;
# Added during the CSD deposition process: Wednesday 09 January 2019 09:56 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.394(4)
_cell_length_b                   14.120(4)
_cell_length_c                   19.167(5)
_cell_angle_alpha                100.03(2)
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                112.84(3)
_cell_volume                     2656.4(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    8935
_cell_measurement_theta_min      2.8702
_cell_measurement_theta_max      30.6772

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.167
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.785
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17022
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.499
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             9682
_reflns_number_gt                8831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+8.9206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9682
_refine_ls_number_parameters     642
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

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_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
_geom_angle_publ_flag

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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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
O1I H1I O1G 0.86 1.76 2.611(6) 170.4 .
C1I H1I1 O2G 0.99 2.44 3.147(11) 127.8 .

_refine_diff_density_max         3.660
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.147

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4x2THF
_database_code_depnum_ccdc_archive 'CCDC 1864522'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H131 Cl O25 Si4 Sr4 Zr2, 2(C4 H8 O)'
_chemical_formula_sum            'C110 H147 Cl O27 Si4 Sr4 Zr2'
_chemical_formula_weight         2582.00


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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.599(4)
_cell_length_b                   23.593(5)
_cell_length_c                   21.871(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                90
_cell_volume                     5914(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      2.7413
_cell_measurement_theta_max      30.6616

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.093
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.876
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34598
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         30.729
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16589
_reflns_number_gt                8910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+2.6911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16589
_refine_ls_number_parameters     799
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zr1 Zr 0.49996(4) 0.37336(2) 0.67216(2) 0.01924(10) Uani 1 1 d . . . . .
Sr1 Sr 0.64736(4) 0.48310(2) 0.61110(2) 0.02910(12) Uani 1 1 d . . . . .
Sr21 Sr 0.38818(11) 0.41520(6) 0.51824(6) 0.0199(3) Uani 0.5 1 d . . P . .
Sr22 Sr 0.34356(11) 0.41625(6) 0.53200(6) 0.0184(2) Uani 0.5 1 d . . P . .
Cl1 Cl 0.1894(3) 0.43416(11) 0.41706(13) 0.0529(8) Uani 0.5 1 d . . P . .
O3 O 0.4686(7) 0.4895(2) 0.4873(3) 0.0264(16) Uani 0.5 1 d . . P B .
H3 H 0.5335 0.4730 0.4907 0.02(3) Uiso 0.5 1 d R . P . .
O1 O 0.5692(3) 0.29558(11) 0.68678(13) 0.0244(7) Uani 1 1 d . . . . .
Si1 Si 0.62063(12) 0.23312(5) 0.70300(6) 0.0241(3) Uani 1 1 d . . . . .
C1A C 0.7462(5) 0.21660(17) 0.6608(2) 0.0279(11) Uani 1 1 d . . . . .
C2A C 0.8617(5) 0.2289(2) 0.6848(2) 0.0369(13) Uani 1 1 d . . . . .
H2A H 0.8791 0.2441 0.7254 0.044 Uiso 1 1 calc R U . . .
C3A C 0.9526(5) 0.2196(2) 0.6510(3) 0.0496(15) Uani 1 1 d . . . . .
H3A H 1.0307 0.2281 0.6687 0.060 Uiso 1 1 calc R U . . .
C4A C 0.9287(6) 0.1981(2) 0.5923(3) 0.0521(16) Uani 1 1 d . . . . .
H4A H 0.9906 0.1919 0.5692 0.062 Uiso 1 1 calc R U . . .
C5A C 0.8155(5) 0.1853(2) 0.5661(3) 0.0401(13) Uani 1 1 d . . . . .
H5A H 0.7993 0.1702 0.5255 0.048 Uiso 1 1 calc R U . . .
C6A C 0.7259(5) 0.19478(18) 0.6002(2) 0.0341(12) Uani 1 1 d . . . . .
H6A H 0.6481 0.1863 0.5820 0.041 Uiso 1 1 calc R U . . .
C1B C 0.5028(4) 0.17997(17) 0.6771(2) 0.0252(10) Uani 1 1 d . . . . .
C2B C 0.5212(5) 0.12165(19) 0.6834(2) 0.0393(13) Uani 1 1 d . . . . .
H2B H 0.5938 0.1084 0.7047 0.047 Uiso 1 1 calc R U . . .
C3B C 0.4371(5) 0.08232(19) 0.6597(2) 0.0405(14) Uani 1 1 d . . . . .
H3B H 0.4526 0.0429 0.6645 0.049 Uiso 1 1 calc R U . . .
C4B C 0.3312(5) 0.10080(19) 0.6292(2) 0.0370(13) Uani 1 1 d . . . . .
H4B H 0.2732 0.0741 0.6128 0.044 Uiso 1 1 calc R U . . .
C5B C 0.3092(5) 0.15804(19) 0.6224(2) 0.0380(13) Uani 1 1 d . . . . .
H5B H 0.2359 0.1709 0.6016 0.046 Uiso 1 1 calc R U . . .
C6B C 0.3954(4) 0.19713(18) 0.6462(2) 0.0287(11) Uani 1 1 d . . . . .
H6B H 0.3796 0.2365 0.6409 0.034 Uiso 1 1 calc R U . . .
C1C C 0.6750(4) 0.22913(18) 0.7884(2) 0.0296(11) Uani 1 1 d . . . . .
C2C C 0.6451(5) 0.2711(2) 0.8276(2) 0.0327(12) Uani 1 1 d . . . . .
H2C H 0.5968 0.3015 0.8104 0.039 Uiso 1 1 calc R U . . .
C3C C 0.6832(5) 0.2704(2) 0.8910(2) 0.0424(14) Uani 1 1 d . . . . .
H3C H 0.6613 0.2998 0.9166 0.051 Uiso 1 1 calc R U . . .
C4C C 0.7533(5) 0.2265(2) 0.9162(2) 0.0439(15) Uani 1 1 d . . . . .
H4C H 0.7800 0.2256 0.9595 0.053 Uiso 1 1 calc R U . . .
C5C C 0.7851(5) 0.1836(2) 0.8790(2) 0.0425(15) Uani 1 1 d . . . . .
H5C H 0.8326 0.1532 0.8967 0.051 Uiso 1 1 calc R U . . .
C6C C 0.7468(5) 0.18526(18) 0.8155(2) 0.0344(12) Uani 1 1 d . . . . .
H6C H 0.7698 0.1561 0.7900 0.041 Uiso 1 1 calc R U . . .
O2 O 0.4194(3) 0.37965(13) 0.74726(15) 0.0413(9) Uani 1 1 d . . . . .
Si2 Si 0.34696(15) 0.38500(6) 0.80436(7) 0.0386(4) Uani 1 1 d . . . . .
C1D1 C 0.2584(13) 0.4510(5) 0.8005(7) 0.0396(18) Uani 0.5 1 d . . P A 1
C2D1 C 0.1580(13) 0.4580(4) 0.7558(7) 0.0396(18) Uani 0.5 1 d . . P A 1
H2D1 H 0.1321 0.4269 0.7297 0.048 Uiso 0.5 1 calc R U P A 1
C3D1 C 0.0946(12) 0.5089(4) 0.7479(6) 0.0396(18) Uani 0.5 1 d . . P A 1
H3D1 H 0.0288 0.5123 0.7164 0.048 Uiso 0.5 1 calc R U P A 1
C4D1 C 0.1297(12) 0.5540(5) 0.7871(5) 0.0396(18) Uani 0.5 1 d . . P A 1
H4D1 H 0.0890 0.5890 0.7815 0.048 Uiso 0.5 1 calc R U P A 1
C5D1 C 0.2231(12) 0.5486(5) 0.8342(5) 0.0396(18) Uani 0.5 1 d . . P A 1
H5D1 H 0.2433 0.5789 0.8623 0.048 Uiso 0.5 1 calc R U P A 1
C6D1 C 0.2883(13) 0.4983(6) 0.8405(6) 0.0396(18) Uani 0.5 1 d . . P A 1
H6D1 H 0.3541 0.4956 0.8721 0.048 Uiso 0.5 1 calc R U P A 1
C1D2 C 0.2369(12) 0.4466(4) 0.7918(7) 0.059(3) Uani 0.5 1 d G . P A 2
C2D2 C 0.1384(12) 0.4435(3) 0.7468(7) 0.059(3) Uani 0.5 1 d G . P A 2
H2D2 H 0.1174 0.4086 0.7265 0.071 Uiso 0.5 1 calc R U P A 2
C3D2 C 0.0705(10) 0.4915(4) 0.7316(5) 0.059(3) Uani 0.5 1 d G . P A 2
H3D2 H 0.0031 0.4894 0.7009 0.071 Uiso 0.5 1 calc R U P A 2
C4D2 C 0.1011(10) 0.5426(4) 0.7613(5) 0.059(3) Uani 0.5 1 d G . P A 2
H4D2 H 0.0547 0.5754 0.7509 0.071 Uiso 0.5 1 calc R U P A 2
C5D2 C 0.1997(11) 0.5457(4) 0.8063(5) 0.059(3) Uani 0.5 1 d G . P A 2
H5D2 H 0.2206 0.5806 0.8266 0.071 Uiso 0.5 1 calc R U P A 2
C6D2 C 0.2675(11) 0.4977(5) 0.8215(5) 0.059(3) Uani 0.5 1 d G . P A 2
H6D2 H 0.3349 0.4999 0.8522 0.071 Uiso 0.5 1 calc R U P A 2
C1E C 0.2533(5) 0.32067(19) 0.8063(2) 0.0363(13) Uani 1 1 d . . . . .
C2E C 0.2821(5) 0.2701(2) 0.7802(2) 0.0435(15) Uani 1 1 d . . . . .
H2E H 0.3517 0.2681 0.7624 0.052 Uiso 1 1 calc R U . . .
C3E C 0.2122(6) 0.2223(2) 0.7792(3) 0.0499(16) Uani 1 1 d . . . . .
H3E H 0.2334 0.1886 0.7600 0.060 Uiso 1 1 calc R U . . .
C4E C 0.1118(6) 0.2234(2) 0.8061(3) 0.0497(16) Uani 1 1 d . . . . .
H4E H 0.0643 0.1906 0.8055 0.060 Uiso 1 1 calc R U . . .
C5E C 0.0807(6) 0.2728(2) 0.8340(3) 0.0503(15) Uani 1 1 d . . . . .
H5E H 0.0129 0.2739 0.8534 0.060 Uiso 1 1 calc R U . . .
C6E C 0.1507(5) 0.3209(2) 0.8332(2) 0.0462(15) Uani 1 1 d . . . . .
H6E H 0.1283 0.3549 0.8513 0.055 Uiso 1 1 calc R U . . .
C1F C 0.4499(5) 0.39430(19) 0.8782(2) 0.0382(13) Uani 1 1 d . . . . .
C2F C 0.4220(5) 0.3808(2) 0.9365(2) 0.0434(14) Uani 1 1 d . . . . .
H2F H 0.3500 0.3624 0.9389 0.052 Uiso 1 1 calc R U . . .
C3F C 0.4954(6) 0.3933(2) 0.9902(3) 0.0516(16) Uani 1 1 d . . . . .
H3F H 0.4744 0.3830 1.0290 0.062 Uiso 1 1 calc R U . . .
C4F C 0.6002(6) 0.4210(2) 0.9879(3) 0.0574(17) Uani 1 1 d . . . . .
H4F H 0.6503 0.4303 1.0251 0.069 Uiso 1 1 calc R U . . .
C5F C 0.6313(6) 0.4349(2) 0.9315(3) 0.0552(17) Uani 1 1 d . . . . .
H5F H 0.7031 0.4537 0.9295 0.066 Uiso 1 1 calc R U . . .
C6F C 0.5568(5) 0.4214(2) 0.8776(3) 0.0468(15) Uani 1 1 d . . . . .
H6F H 0.5794 0.4309 0.8389 0.056 Uiso 1 1 calc R U . . .
O1G O 0.6495(3) 0.41508(11) 0.70838(14) 0.0308(8) Uani 1 1 d D . . . .
C1G C 0.7501(4) 0.41879(18) 0.7519(2) 0.0304(11) Uani 1 1 d D . . . .
H1G1 H 0.8172 0.4035 0.7341 0.036 Uiso 1 1 calc R U . . .
H1G2 H 0.7408 0.3958 0.7887 0.036 Uiso 1 1 calc R U . . .
C2G C 0.7732(5) 0.4788(2) 0.7705(2) 0.0504(16) Uani 1 1 d D . . . .
H2G1 H 0.7080 0.4937 0.7902 0.060 Uiso 1 1 calc R U . . .
H2G2 H 0.8457 0.4814 0.8009 0.060 Uiso 1 1 calc R U . . .
O2G O 0.7847(3) 0.51166(13) 0.71692(16) 0.0450(10) Uani 1 1 d D . . . .
C3G C 0.7981(6) 0.5709(2) 0.7305(3) 0.069(2) Uani 1 1 d D . . . .
H3G1 H 0.8057 0.5917 0.6926 0.104 Uiso 1 1 calc R U . . .
H3G2 H 0.7296 0.5847 0.7472 0.104 Uiso 1 1 calc R U . . .
H3G3 H 0.8682 0.5768 0.7611 0.104 Uiso 1 1 calc R U . . .
O1H O 0.3478(3) 0.34549(12) 0.61741(15) 0.0364(9) Uani 0.5 1 d D . P B 1
C1H C 0.2286(8) 0.3397(6) 0.6137(4) 0.030(2) Uani 0.5 1 d D . P B 1
H1H1 H 0.1968 0.3762 0.6261 0.036 Uiso 0.5 1 calc R U P B 1
H1H2 H 0.2134 0.3110 0.6445 0.036 Uiso 0.5 1 calc R U P B 1
C2H C 0.1628(10) 0.3234(5) 0.5534(5) 0.030(2) Uani 0.5 1 d D . P B 1
H2H1 H 0.1904 0.2862 0.5406 0.036 Uiso 0.5 1 calc R U P B 1
H2H2 H 0.0788 0.3202 0.5564 0.036 Uiso 0.5 1 calc R U P B 1
O2H O 0.1799(7) 0.3658(3) 0.5086(3) 0.0311(19) Uani 0.5 1 d D . P B 1
C3H C 0.1138(10) 0.3539(5) 0.4491(4) 0.048(3) Uani 0.5 1 d D . P B 1
H3H1 H 0.1333 0.3817 0.4190 0.071 Uiso 0.5 1 calc R U P B 1
H3H2 H 0.0303 0.3562 0.4517 0.071 Uiso 0.5 1 calc R U P B 1
H3H3 H 0.1327 0.3158 0.4361 0.071 Uiso 0.5 1 calc R U P B 1
O3H O 0.3478(3) 0.34549(12) 0.61741(15) 0.0364(9) Uani 0.5 1 d D . P B 2
C4H C 0.2328(9) 0.3427(5) 0.6375(4) 0.027(2) Uani 0.5 1 d D . P B 2
H4H1 H 0.2043 0.3812 0.6451 0.033 Uiso 0.5 1 calc R U P B 2
H4H2 H 0.2369 0.3202 0.6760 0.033 Uiso 0.5 1 calc R U P B 2
C5H C 0.1535(9) 0.3146(4) 0.5854(4) 0.027(2) Uani 0.5 1 d D . P B 2
H5H1 H 0.1854 0.2770 0.5767 0.033 Uiso 0.5 1 calc R U P B 2
H5H2 H 0.0755 0.3088 0.5974 0.033 Uiso 0.5 1 calc R U P B 2
O4H O 0.1432(7) 0.3489(3) 0.5313(3) 0.0287(19) Uani 0.5 1 d D . P B 2
C6H C 0.0573(10) 0.3284(5) 0.4836(5) 0.047(3) Uani 0.5 1 d D . P B 2
H6H1 H 0.0566 0.3517 0.4465 0.071 Uiso 0.5 1 calc R U P B 2
H6H2 H -0.0193 0.3301 0.4971 0.071 Uiso 0.5 1 calc R U P B 2
H6H3 H 0.0752 0.2890 0.4742 0.071 Uiso 0.5 1 calc R U P B 2
O1L O 0.448(2) 0.4558(8) 0.6406(16) 0.023(6) Uani 0.5 1 d D . P B 1
C1L C 0.3877(16) 0.4993(5) 0.6669(8) 0.0271(18) Uani 0.5 1 d D . P B 1
H1L1 H 0.4453 0.5263 0.6887 0.033 Uiso 0.5 1 calc R U P B 1
H1L2 H 0.3441 0.4824 0.6979 0.033 Uiso 0.5 1 calc R U P B 1
C2L C 0.3044(8) 0.5311(3) 0.6202(4) 0.0271(18) Uani 0.5 1 d D . P B 1
H2L1 H 0.2600 0.5588 0.6413 0.033 Uiso 0.5 1 calc R U P B 1
H2L2 H 0.3478 0.5520 0.5917 0.033 Uiso 0.5 1 calc R U P B 1
O2L O 0.2267(6) 0.4916(2) 0.5863(3) 0.0290(15) Uani 0.5 1 d D . P B 1
C3L C 0.1321(9) 0.5189(4) 0.5499(4) 0.042(3) Uani 0.5 1 d D . P B 1
H3L1 H 0.0886 0.4914 0.5218 0.062 Uiso 0.5 1 calc R U P B 1
H3L2 H 0.1614 0.5492 0.5258 0.062 Uiso 0.5 1 calc R U P B 1
H3L3 H 0.0805 0.5351 0.5769 0.062 Uiso 0.5 1 calc R U P B 1
O1J O 0.7280(6) 0.4997(2) 0.5095(3) 0.0324(17) Uani 0.5 1 d D . P B 2
C1J C 0.8438(9) 0.4861(4) 0.5084(5) 0.047(3) Uani 0.5 1 d D . P B 2
H1J1 H 0.8937 0.5149 0.5325 0.057 Uiso 0.5 1 calc R U P B 2
H1J2 H 0.8590 0.4881 0.4652 0.057 Uiso 0.5 1 calc R U P B 2
C2J C 0.8782(10) 0.4300(4) 0.5333(5) 0.049(3) Uani 0.5 1 d D . P B 2
H2J1 H 0.8426 0.4003 0.5044 0.058 Uiso 0.5 1 calc R U P B 2
H2J2 H 0.9641 0.4259 0.5381 0.058 Uiso 0.5 1 calc R U P B 2
O2J O 0.8402(11) 0.4230(5) 0.5923(7) 0.031(3) Uani 0.5 1 d D . P B 2
C3J C 0.8766(10) 0.3698(4) 0.6189(4) 0.037(3) Uani 0.5 1 d D . P B 2
H3J1 H 0.8679 0.3406 0.5867 0.055 Uiso 0.5 1 calc R U P B 2
H3J2 H 0.8285 0.3599 0.6505 0.055 Uiso 0.5 1 calc R U P B 2
H3J3 H 0.9586 0.3722 0.6381 0.055 Uiso 0.5 1 calc R U P B 2
O1M O 0.6053(6) 0.5805(2) 0.5936(3) 0.0284(15) Uani 0.5 1 d D . P B 1
C1M C 0.5479(11) 0.6260(4) 0.6178(4) 0.029(3) Uani 0.5 1 d D . P B 1
H1M1 H 0.5625 0.6241 0.6635 0.035 Uiso 0.5 1 calc R U P B 1
H1M2 H 0.4628 0.6223 0.6042 0.035 Uiso 0.5 1 calc R U P B 1
C2M C 0.5872(9) 0.6823(3) 0.5977(4) 0.029(2) Uani 0.5 1 d D . P B 1
H2M1 H 0.5419 0.7130 0.6137 0.035 Uiso 0.5 1 calc R U P B 1
H2M2 H 0.6708 0.6881 0.6141 0.035 Uiso 0.5 1 calc R U P B 1
O2M O 0.5698(12) 0.6835(4) 0.5322(4) 0.024(2) Uani 0.5 1 d D . P B 1
C3M C 0.5791(11) 0.7389(3) 0.5084(5) 0.039(3) Uani 0.5 1 d D . P B 1
H3M1 H 0.5735 0.7371 0.4633 0.058 Uiso 0.5 1 calc R U P B 1
H3M2 H 0.6544 0.7553 0.5262 0.058 Uiso 0.5 1 calc R U P B 1
H3M3 H 0.5158 0.7625 0.5192 0.058 Uiso 0.5 1 calc R U P B 1
O1I O 0.5568(18) 0.5443(6) 0.3689(16) 0.013(4) Uani 0.5 1 d D . P C 2
C1I C 0.613(2) 0.5063(6) 0.3327(11) 0.052(3) Uani 0.5 1 d D . P C 2
H1I1 H 0.6974 0.5148 0.3387 0.063 Uiso 0.5 1 calc R U P C 2
H1I2 H 0.5817 0.5122 0.2884 0.063 Uiso 0.5 1 calc R U P C 2
C2I C 0.5964(9) 0.4470(4) 0.3486(6) 0.052(3) Uani 0.5 1 d D . P C 2
H2I1 H 0.6350 0.4221 0.3215 0.063 Uiso 0.5 1 calc R U P C 2
H2I2 H 0.6322 0.4400 0.3920 0.063 Uiso 0.5 1 calc R U P C 2
O2I O 0.4744(6) 0.4346(2) 0.3410(3) 0.0403(19) Uani 0.5 1 d D . P C 2
C3I C 0.4616(14) 0.3753(4) 0.3503(5) 0.048(4) Uani 0.5 1 d D . P C 2
H3I1 H 0.3883 0.3682 0.3661 0.072 Uiso 0.5 1 calc R U P C 2
H3I2 H 0.5271 0.3616 0.3804 0.072 Uiso 0.5 1 calc R U P C 2
H3I3 H 0.4606 0.3553 0.3110 0.072 Uiso 0.5 1 calc R U P C 2
O1N O 0.4265(9) 0.6172(7) 0.4131(7) 0.018(2) Uani 0.5 1 d D . P D 1
C1N C 0.3433(7) 0.6510(4) 0.4381(5) 0.021(2) Uani 0.5 1 d D . P D 1
H1N1 H 0.3670 0.6913 0.4374 0.025 Uiso 0.5 1 calc R U P D 1
H1N2 H 0.3437 0.6401 0.4819 0.025 Uiso 0.5 1 calc R U P D 1
C2N C 0.2221(8) 0.6450(3) 0.4039(5) 0.028(2) Uani 0.5 1 d D . P D 1
H2N1 H 0.1674 0.6684 0.4237 0.033 Uiso 0.5 1 calc R U P D 1
H2N2 H 0.2189 0.6577 0.3605 0.033 Uiso 0.5 1 calc R U P D 1
O2N O 0.1906(10) 0.5863(5) 0.4055(7) 0.021(3) Uani 0.5 1 d D . P D 1
C3N C 0.0705(9) 0.5767(4) 0.3842(5) 0.040(3) Uani 0.5 1 d D . P D 1
H3N1 H 0.0237 0.5952 0.4121 0.059 Uiso 0.5 1 calc R U P D 1
H3N2 H 0.0549 0.5358 0.3832 0.059 Uiso 0.5 1 calc R U P D 1
H3N3 H 0.0499 0.5923 0.3424 0.059 Uiso 0.5 1 calc R U P D 1
O1K O 0.5481(12) 0.3808(7) 0.5821(8) 0.0284(15) Uani 0.5 1 d D . P B 2
C1K C 0.5956(8) 0.3384(4) 0.5470(5) 0.025(2) Uani 0.5 1 d D . P B 2
H1K1 H 0.6616 0.3198 0.5737 0.030 Uiso 0.5 1 calc R U P B 2
H1K2 H 0.6270 0.3568 0.5124 0.030 Uiso 0.5 1 calc R U P B 2
C2K C 0.5091(8) 0.2939(3) 0.5213(4) 0.025(2) Uani 0.5 1 d D . P B 2
H2K1 H 0.5454 0.2670 0.4952 0.030 Uiso 0.5 1 calc R U P B 2
H2K2 H 0.4819 0.2726 0.5553 0.030 Uiso 0.5 1 calc R U P B 2
O2K O 0.4127(11) 0.3227(5) 0.4847(4) 0.024(2) Uani 0.5 1 d D . P B 2
C3K C 0.3347(9) 0.2826(4) 0.4511(4) 0.034(3) Uani 0.5 1 d D . P B 2
H3K1 H 0.3756 0.2618 0.4221 0.051 Uiso 0.5 1 calc R U P B 2
H3K2 H 0.2677 0.3026 0.4281 0.051 Uiso 0.5 1 calc R U P B 2
H3K3 H 0.3076 0.2559 0.4801 0.051 Uiso 0.5 1 calc R U P B 2
O1O O -0.0766(5) 0.4585(2) 0.9226(2) 0.1035(18) Uani 1 1 d . . . . .
C1O C 0.0343(7) 0.4788(3) 0.9134(4) 0.093(3) Uani 1 1 d . . . . .
H1O1 H 0.0380 0.5205 0.9182 0.111 Uiso 1 1 calc R U . . .
H1O2 H 0.0493 0.4690 0.8713 0.111 Uiso 1 1 calc R U . . .
C2O C 0.1230(8) 0.4511(3) 0.9612(4) 0.0993(17) Uani 1 1 d . . . . .
H2O1 H 0.1411 0.4754 0.9983 0.119 Uiso 1 1 calc R U . . .
H2O2 H 0.1961 0.4435 0.9444 0.119 Uiso 1 1 calc R U . . .
C3O C -0.0547(8) 0.3970(3) 0.9339(4) 0.0993(17) Uani 1 1 d . . . . .
H3O1 H -0.0509 0.3767 0.8946 0.119 Uiso 1 1 calc R U . . .
H3O2 H -0.1168 0.3798 0.9542 0.119 Uiso 1 1 calc R U . . .
C4O C 0.0652(8) 0.3950(3) 0.9772(4) 0.0993(17) Uani 1 1 d . . . . .
H4O1 H 0.0550 0.3939 1.0213 0.119 Uiso 1 1 calc R U . . .
H4O2 H 0.1116 0.3617 0.9680 0.119 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.009(3) . ?
Zr1 O2 2.017(3) . ?
Zr1 O1G 2.045(3) . ?
Zr1 O1H 2.081(3) . ?
Zr1 O3H 2.081(3) . ?
Zr1 O1I 2.20(2) 3_666 ?
Zr1 O1K 2.135(19) . ?
Zr1 O1L 2.12(2) . ?
Zr1 O1N 2.179(16) 3_666 ?
Sr1 O3 2.443(7) 3_666 ?
Sr1 O1G 2.662(3) . ?
Sr1 O2G 2.685(4) . ?
Sr1 O1I 2.56(2) 3_666 ?
Sr1 O2I 2.705(6) 3_666 ?
Sr1 O1J 2.570(6) . ?
Sr1 O2J 2.732(13) . ?
Sr1 O1K 2.706(16) . ?
Sr1 O1L 2.58(3) . ?
Sr1 O1M 2.368(5) . ?
Sr1 O1N 2.545(14) 3_666 ?
Sr1 O2N 2.561(14) 3_666 ?
Sr1 Cl1 2.852(3) 3_666 ?
Sr21 O3 2.142(6) . ?
Sr21 O3 2.810(6) 3_666 ?
Sr21 O1H 2.818(3) . ?
Sr21 O2H 2.661(8) . ?
Sr21 O3H 2.818(3) . ?
Sr21 O1I 2.63(3) 3_666 ?
Sr21 O1J 2.441(6) 3_666 ?
Sr21 O1K 2.292(17) . ?
Sr21 O2K 2.333(10) . ?
Sr21 O1M 2.462(6) 3_666 ?
Sr21 O2M 2.653(10) 3_666 ?
Sr21 O1N 2.543(14) 3_666 ?
Sr22 O3 2.545(6) . ?
Sr22 O3 3.188(6) 3_666 ?
Sr22 O1H 2.500(3) . ?
Sr22 O2H 2.231(8) . ?
Sr22 O3H 2.500(3) . ?
Sr22 O4H 2.812(8) . ?
Sr22 O1I 2.48(3) 3_666 ?
Sr22 O1J 2.282(6) 3_666 ?
Sr22 O1K 2.594(16) . ?
Sr22 O2K 2.615(10) . ?
Sr22 O1L 2.66(3) . ?
Sr22 O2L 2.628(6) . ?
Sr22 O1M 2.900(6) 3_666 ?
Sr22 O2M 2.992(10) 3_666 ?
Sr22 O1N 2.862(12) 3_666 ?
O3 H3 0.8400 . ?
O1 Si1 1.609(3) . ?
Si1 C1B 1.877(5) . ?
Si1 C1C 1.879(5) . ?
Si1 C1A 1.881(5) . ?
C1A C2A 1.391(7) . ?
C1A C6A 1.408(6) . ?
C2A C3A 1.395(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.369(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.382(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.384(6) . ?
C1B C2B 1.396(6) . ?
C2B C3B 1.388(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.375(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.378(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.400(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.390(6) . ?
C1C C6C 1.401(6) . ?
C2C C3C 1.388(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.379(7) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.383(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.393(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O2 Si2 1.614(3) . ?
Si2 C1D1 1.859(12) . ?
Si2 C1F 1.867(6) . ?
Si2 C1E 1.870(5) . ?
Si2 C1D2 1.926(9) . ?
C1D1 C2D1 1.411(14) . ?
C1D1 C6D1 1.427(13) . ?
C2D1 C3D1 1.404(13) . ?
C2D1 H2D1 0.9500 . ?
C3D1 C4D1 1.387(14) . ?
C3D1 H3D1 0.9500 . ?
C4D1 C5D1 1.381(14) . ?
C4D1 H4D1 0.9500 . ?
C5D1 C6D1 1.402(13) . ?
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 C2E 1.385(6) . ?
C1E C6E 1.406(7) . ?
C2E C3E 1.388(7) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.384(8) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.389(7) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.397(7) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.398(7) . ?
C1F C2F 1.399(7) . ?
C2F C3F 1.372(7) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.387(8) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.378(8) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.387(8) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O1G C1G 1.390(5) . ?
C1G C2G 1.487(6) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G O2G 1.428(6) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
O2G C3G 1.432(5) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
O1H C1H 1.380(10) . ?
C1H C2H 1.469(10) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H O2H 1.435(10) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
O2H C3H 1.433(9) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
O3H C4H 1.468(10) . ?
C4H C5H 1.504(9) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H O4H 1.424(9) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
O4H C6H 1.412(9) . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
O1L C1L 1.414(11) . ?
C1L C2L 1.495(12) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L O2L 1.422(8) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
O2L C3L 1.407(9) . ?
C3L H3L1 0.9800 . ?
C3L H3L2 0.9800 . ?
C3L H3L3 0.9800 . ?
O1J C1J 1.386(9) . ?
C1J C2J 1.464(10) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C2J O2J 1.435(13) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
O2J C3J 1.421(11) . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
O1M C1M 1.408(10) . ?
C1M C2M 1.491(10) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C2M O2M 1.417(11) . ?
C2M H2M1 0.9900 . ?
C2M H2M2 0.9900 . ?
O2M C3M 1.417(11) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O1I C1I 1.418(12) . ?
C1I C2I 1.460(12) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I O2I 1.429(10) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
O2I C3I 1.425(10) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
O1N C1N 1.424(10) . ?
C1N C2N 1.494(10) . ?
C1N H1N1 0.9900 . ?
C1N H1N2 0.9900 . ?
C2N O2N 1.434(11) . ?
C2N H2N1 0.9900 . ?
C2N H2N2 0.9900 . ?
O2N C3N 1.418(11) . ?
C3N H3N1 0.9800 . ?
C3N H3N2 0.9800 . ?
C3N H3N3 0.9800 . ?
O1K C1K 1.424(11) . ?
C1K C2K 1.500(9) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K O2K 1.441(12) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
O2K C3K 1.431(11) . ?
C3K H3K1 0.9800 . ?
C3K H3K2 0.9800 . ?
C3K H3K3 0.9800 . ?
O1O C1O 1.416(8) . ?
O1O C3O 1.486(8) . ?
C1O C2O 1.499(10) . ?
C1O H1O1 0.9900 . ?
C1O H1O2 0.9900 . ?
C2O C4O 1.549(10) . ?
C2O H2O1 0.9900 . ?
C2O H2O2 0.9900 . ?
C3O C4O 1.558(10) . ?
C3O H3O1 0.9900 . ?
C3O H3O2 0.9900 . ?
C4O H4O1 0.9900 . ?
C4O H4O2 0.9900 . ?

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
_geom_angle_publ_flag

O1 Zr1 O2 99.29(12) . . ?
O1 Zr1 O1G 94.80(12) . . ?
O1 Zr1 O1H 94.91(12) . . ?
O1 Zr1 O3H 94.91(12) . . ?
O1 Zr1 O1I 163.7(8) . 3_666 ?
O1 Zr1 O1K 93.9(4) . . ?
O1 Zr1 O1L 167.5(8) . . ?
O1 Zr1 O1N 91.7(4) . 3_666 ?
O2 Zr1 O1G 96.95(15) . . ?
O2 Zr1 O1H 91.91(15) . . ?
O2 Zr1 O3H 91.91(15) . . ?
O2 Zr1 O1I 96.9(8) . 3_666 ?
O2 Zr1 O1K 164.8(4) . . ?
O2 Zr1 O1L 93.1(9) . . ?
O2 Zr1 O1N 169.0(4) . 3_666 ?
O1G Zr1 O1H 165.62(12) . . ?
O1G Zr1 O3H 165.62(12) . . ?
O1G Zr1 O1I 85.2(6) . 3_666 ?
O1G Zr1 O1K 89.5(4) . . ?
O1G Zr1 O1L 82.3(7) . . ?
O1G Zr1 O1N 82.1(3) . 3_666 ?
O1H Zr1 O1L 85.9(7) . . ?
O1H Zr1 O1N 87.1(3) . 3_666 ?
O3H Zr1 O1I 82.6(6) . 3_666 ?
O3H Zr1 O1K 79.3(4) . . ?
O1K Zr1 O1I 69.8(9) . 3_666 ?
O1L Zr1 O1N 75.9(9) . 3_666 ?
O3 Sr1 O1G 143.14(16) 3_666 . ?
O3 Sr1 O2G 149.96(14) 3_666 . ?
O3 Sr1 O1I 79.6(7) 3_666 3_666 ?
O3 Sr1 O2I 84.4(2) 3_666 3_666 ?
O3 Sr1 O1J 54.7(2) 3_666 . ?
O3 Sr1 O2J 110.9(3) 3_666 . ?
O3 Sr1 O1K 82.7(4) 3_666 . ?
O3 Sr1 O1L 83.9(7) 3_666 . ?
O3 Sr1 O1N 86.6(4) 3_666 3_666 ?
O3 Sr1 O2N 111.1(4) 3_666 3_666 ?
O1G Sr1 O2G 62.04(10) . . ?
O1G Sr1 O2I 93.68(16) . 3_666 ?
O1G Sr1 O2J 84.3(3) . . ?
O1G Sr1 O1K 66.5(4) . . ?
O2G Sr1 O2I 76.22(17) . 3_666 ?
O2G Sr1 O2J 82.5(3) . . ?
O2G Sr1 O1K 126.9(4) . . ?
O1I Sr1 O1G 66.8(7) 3_666 . ?
O1I Sr1 O2G 111.0(7) 3_666 . ?
O1I Sr1 O2I 64.0(4) 3_666 3_666 ?
O1I Sr1 O1J 131.0(8) 3_666 . ?
O1I Sr1 O2J 134.1(4) 3_666 . ?
O1I Sr1 O1K 56.2(5) 3_666 . ?
O2I Sr1 O1K 120.1(3) 3_666 . ?
O2I Sr1 O2J 156.8(4) 3_666 . ?
O1J Sr1 O1G 145.40(14) . . ?
O1J Sr1 O2G 117.41(18) . . ?
O1J Sr1 O2I 120.44(19) . 3_666 ?
O1J Sr1 O2J 62.2(3) . . ?
O1J Sr1 O1K 97.6(4) . . ?
O1K Sr1 O2J 80.2(4) . . ?
O1L Sr1 O1G 63.1(6) . . ?
O1L Sr1 O2G 106.5(7) . . ?
O1M Sr1 O3 61.90(19) . 3_666 ?
O1M Sr1 O1G 133.66(15) . . ?
O1M Sr1 O2G 88.60(16) . . ?
O1M Sr1 O1L 96.5(4) . . ?
O1M Sr1 O1N 144.5(4) . 3_666 ?
O1M Sr1 O2N 137.3(3) . 3_666 ?
O1N Sr1 O1G 64.4(4) 3_666 . ?
O1N Sr1 O2G 123.3(4) 3_666 . ?
O1N Sr1 O1L 62.2(5) 3_666 . ?
O1N Sr1 O2N 66.8(3) 3_666 3_666 ?
O2N Sr1 O1G 79.1(3) 3_666 . ?
O2N Sr1 O2G 86.1(3) 3_666 . ?
O2N Sr1 O1L 125.6(4) 3_666 . ?
O3 Sr21 O1H 148.45(17) . . ?
O3 Sr21 O1H 132.06(15) 3_666 . ?
O3 Sr21 O2H 140.1(3) . . ?
O3 Sr21 O3H 148.45(17) . . ?
O3 Sr21 O3H 132.06(15) 3_666 . ?
O3 Sr21 O1I 86.8(5) . 3_666 ?
O3 Sr21 O1J 60.0(3) . 3_666 ?
O3 Sr21 O1K 97.5(5) . . ?
O3 Sr21 O2K 125.8(3) . . ?
O3 Sr21 O1M 64.6(2) . 3_666 ?
O3 Sr21 O2M 118.0(3) . 3_666 ?
O3 Sr21 O1N 93.6(4) . 3_666 ?
O2H Sr21 O3 152.0(2) . 3_666 ?
O2H Sr21 O1H 63.18(16) . . ?
O1I Sr21 O3 72.0(5) 3_666 3_666 ?
O1I Sr21 O3H 62.3(5) 3_666 . ?
O1J Sr21 O3 68.8(2) 3_666 3_666 ?
O1J Sr21 O3H 121.35(17) 3_666 . ?
O1J Sr21 O1I 88.8(4) 3_666 3_666 ?
O1K Sr21 O3 83.2(5) . 3_666 ?
O1K Sr21 O3H 62.6(5) . . ?
O1K Sr21 O1I 60.0(5) . 3_666 ?
O1K Sr21 O1J 143.7(4) . 3_666 ?
O1K Sr21 O2K 74.6(4) . . ?
O2K Sr21 O3 129.3(3) . 3_666 ?
O2K Sr21 O3H 74.9(3) . . ?
O2K Sr21 O1I 127.6(5) . 3_666 ?
O2K Sr21 O1J 141.3(3) . 3_666 ?
O1M Sr21 O3 79.35(19) 3_666 3_666 ?
O1M Sr21 O1H 145.41(15) 3_666 . ?
O1M Sr21 O2H 96.1(2) 3_666 . ?
O1M Sr21 O2M 65.6(2) 3_666 3_666 ?
O1N Sr21 O2M 77.8(4) 3_666 3_666 ?
O1M Sr21 O1N 116.5(4) 3_666 3_666 ?
O2M Sr21 O3 122.4(3) 3_666 3_666 ?
O2M Sr21 O1H 82.6(2) 3_666 . ?
O2M Sr21 O2H 78.8(3) 3_666 . ?
O1N Sr21 O3 79.3(4) 3_666 3_666 ?
O1N Sr21 O1H 66.2(4) 3_666 . ?
O1N Sr21 O2H 126.1(4) 3_666 . ?
O3 Sr22 O4H 154.2(2) . . ?
O3 Sr22 O1K 81.0(5) . . ?
O3 Sr22 O2K 101.1(3) . . ?
O3 Sr22 O1L 84.1(7) . . ?
O3 Sr22 O2L 94.5(2) . . ?
O3 Sr22 O1N 78.4(4) . 3_666 ?
O1H Sr22 O3 142.49(19) . . ?
O1H Sr22 O1L 67.3(6) . . ?
O1H Sr22 O2L 93.80(16) . . ?
O1H Sr22 O1N 66.0(4) . 3_666 ?
O2H Sr22 O3 142.1(2) . . ?
O2H Sr22 O1H 74.54(19) . . ?
O2H Sr22 O1L 130.2(7) . . ?
O2H Sr22 O2L 89.1(2) . . ?
O2H Sr22 O1N 130.8(4) . 3_666 ?
O3H Sr22 O3 142.49(19) . . ?
O3H Sr22 O4H 63.16(17) . . ?
O3H Sr22 O1K 63.7(5) . . ?
O3H Sr22 O2K 76.1(2) . . ?
O1I Sr22 O3 82.2(6) 3_666 . ?
O1I Sr22 O3H 69.2(5) 3_666 . ?
O1I Sr22 O4H 119.4(6) 3_666 . ?
O1I Sr22 O1K 58.5(5) 3_666 . ?
O1I Sr22 O2K 122.2(5) 3_666 . ?
O1J Sr22 O3 56.7(2) 3_666 . ?
O1J Sr22 O3H 147.26(18) 3_666 . ?
O1J Sr22 O4H 103.8(2) 3_666 . ?
O1J Sr22 O1I 96.5(5) 3_666 3_666 ?
O1J Sr22 O1K 134.5(5) 3_666 . ?
O1J Sr22 O2K 133.7(3) 3_666 . ?
O1K Sr22 O4H 121.4(5) . . ?
O1K Sr22 O2K 65.1(4) . . ?
O2K Sr22 O4H 79.9(3) . . ?
O1L Sr22 O1N 57.0(4) . 3_666 ?
O2L Sr22 O1L 63.6(4) . . ?
O2L Sr22 O1N 120.6(3) . 3_666 ?
Zr1 O1G Sr1 94.44(11) . . ?
Zr1 O1H Sr21 91.81(11) . . ?
Zr1 O1H Sr22 97.83(12) . . ?
Zr1 O3H Sr21 91.81(11) . . ?
Zr1 O3H Sr22 97.83(12) . . ?
Zr1 O1I Sr1 93.8(7) 3_666 3_666 ?
Zr1 O1I Sr21 94.3(7) 3_666 3_666 ?
Zr1 O1I Sr22 95.4(7) 3_666 3_666 ?
Zr1 O1K Sr1 91.1(4) . . ?
Zr1 O1K Sr21 106.8(6) . . ?
Zr1 O1K Sr22 93.7(5) . . ?
Zr1 O1L Sr1 95.2(7) . . ?
Zr1 O1L Sr21 90.8(8) . . ?
Zr1 O1L Sr22 92.1(8) . . ?
Zr1 O1N Sr1 94.6(4) 3_666 3_666 ?
Zr1 O1N Sr21 97.4(4) 3_666 3_666 ?
Zr1 O1N Sr22 85.7(3) 3_666 3_666 ?
Sr1 O3 Sr1 165.9(2) 3_666 . ?
Sr1 O3 Sr22 89.60(18) 3_666 3_666 ?
Sr1 O3 Sr21 89.92(19) 3_666 3_666 ?
Sr1 O3 Sr22 104.4(2) 3_666 . ?
Sr1 O3 Sr22 76.95(14) . 3_666 ?
Sr1 O1I Sr21 91.6(10) 3_666 3_666 ?
Sr1 O1L Sr21 87.0(10) . . ?
Sr1 O1L Sr22 99.6(11) . . ?
Sr1 O1M Sr21 99.40(19) . 3_666 ?
Sr1 O1M Sr22 96.40(18) . 3_666 ?
Sr1 O1N Sr22 95.3(5) 3_666 3_666 ?
Sr1 Cl1 Sr21 78.42(9) 3_666 . ?
Sr1 Cl1 Sr22 86.87(10) 3_666 . ?
Sr21 O3 Sr1 76.11(14) 3_666 . ?
Sr21 O3 Sr1 87.2(2) . . ?
Sr21 O3 Sr1 106.7(2) . 3_666 ?
Sr21 O3 Sr21 163.2(3) . 3_666 ?
Sr21 O3 Sr22 162.2(3) . 3_666 ?
Sr21 O1J Sr1 94.6(2) 3_666 . ?
Sr21 O1K Sr1 95.9(6) . . ?
Sr21 O1N Sr1 94.0(5) 3_666 3_666 ?
Sr22 O3 Sr1 88.64(18) . . ?
Sr22 O3 Sr21 159.3(2) . 3_666 ?
Sr22 O3 Sr22 165.0(2) . 3_666 ?
Sr22 O1I Sr1 105.3(11) 3_666 3_666 ?
Sr22 O1J Sr1 108.5(2) 3_666 . ?
Sr22 O1K Sr1 98.1(5) . . ?
Si1 O1 Zr1 175.9(2) . . ?
O1 Si1 C1B 108.49(19) . . ?
O1 Si1 C1C 108.75(18) . . ?
C1B Si1 C1C 112.6(2) . . ?
O1 Si1 C1A 111.76(18) . . ?
C1B Si1 C1A 107.2(2) . . ?
C1C Si1 C1A 108.1(2) . . ?
C2A C1A C6A 116.2(5) . . ?
C2A C1A Si1 123.1(4) . . ?
C6A C1A Si1 120.5(4) . . ?
C1A C2A C3A 122.1(5) . . ?
C1A C2A H2A 119.0 . . ?
C3A C2A H2A 119.0 . . ?
C4A C3A C2A 119.6(6) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C5A 120.7(6) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 119.0(5) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C5A C6A C1A 122.3(5) . . ?
C5A C6A H6A 118.9 . . ?
C1A C6A H6A 118.9 . . ?
C6B C1B C2B 116.7(4) . . ?
C6B C1B Si1 120.7(3) . . ?
C2B C1B Si1 122.4(4) . . ?
C3B C2B C1B 122.3(5) . . ?
C3B C2B H2B 118.9 . . ?
C1B C2B H2B 118.9 . . ?
C4B C3B C2B 119.6(4) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 120.0(5) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 119.7(5) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C5B 121.8(4) . . ?
C1B C6B H6B 119.1 . . ?
C5B C6B H6B 119.1 . . ?
C2C C1C C6C 117.0(4) . . ?
C2C C1C Si1 120.0(3) . . ?
C6C C1C Si1 123.0(4) . . ?
C3C C2C C1C 122.4(5) . . ?
C3C C2C H2C 118.8 . . ?
C1C C2C H2C 118.8 . . ?
C4C C3C C2C 119.1(5) . . ?
C4C C3C H3C 120.5 . . ?
C2C C3C H3C 120.5 . . ?
C3C C4C C5C 120.6(5) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C4C C5C C6C 119.5(5) . . ?
C4C C5C H5C 120.3 . . ?
C6C C5C H5C 120.3 . . ?
C5C C6C C1C 121.4(5) . . ?
C5C C6C H6C 119.3 . . ?
C1C C6C H6C 119.3 . . ?
Si2 O2 Zr1 176.3(2) . . ?
O2 Si2 C1D1 112.3(5) . . ?
O2 Si2 C1F 109.8(2) . . ?
C1D1 Si2 C1F 102.5(5) . . ?
O2 Si2 C1E 109.1(2) . . ?
C1D1 Si2 C1E 111.2(5) . . ?
C1F Si2 C1E 111.9(2) . . ?
O2 Si2 C1D2 111.1(5) . . ?
C1F Si2 C1D2 110.9(5) . . ?
C1E Si2 C1D2 104.0(5) . . ?
C2D1 C1D1 C6D1 115.4(9) . . ?
C2D1 C1D1 Si2 121.5(9) . . ?
C6D1 C1D1 Si2 123.1(10) . . ?
C3D1 C2D1 C1D1 123.2(10) . . ?
C3D1 C2D1 H2D1 118.4 . . ?
C1D1 C2D1 H2D1 118.4 . . ?
C4D1 C3D1 C2D1 118.8(11) . . ?
C4D1 C3D1 H3D1 120.6 . . ?
C2D1 C3D1 H3D1 120.6 . . ?
C5D1 C4D1 C3D1 120.7(10) . . ?
C5D1 C4D1 H4D1 119.6 . . ?
C3D1 C4D1 H4D1 119.6 . . ?
C4D1 C5D1 C6D1 120.1(10) . . ?
C4D1 C5D1 H5D1 120.0 . . ?
C6D1 C5D1 H5D1 120.0 . . ?
C5D1 C6D1 C1D1 121.7(10) . . ?
C5D1 C6D1 H6D1 119.2 . . ?
C1D1 C6D1 H6D1 119.2 . . ?
C2D2 C1D2 C6D2 120.0 . . ?
C2D2 C1D2 Si2 121.1(7) . . ?
C6D2 C1D2 Si2 118.1(7) . . ?
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 . . ?
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 . . ?
C2E C1E C6E 116.7(5) . . ?
C2E C1E Si2 120.8(4) . . ?
C6E C1E Si2 122.5(4) . . ?
C1E C2E C3E 122.0(6) . . ?
C1E C2E H2E 119.0 . . ?
C3E C2E H2E 119.0 . . ?
C4E C3E C2E 120.4(5) . . ?
C4E C3E H3E 119.8 . . ?
C2E C3E H3E 119.8 . . ?
C3E C4E C5E 119.7(6) . . ?
C3E C4E H4E 120.1 . . ?
C5E C4E H4E 120.1 . . ?
C4E C5E C6E 119.0(6) . . ?
C4E C5E H5E 120.5 . . ?
C6E C5E H5E 120.5 . . ?
C5E C6E C1E 122.3(5) . . ?
C5E C6E H6E 118.9 . . ?
C1E C6E H6E 118.9 . . ?
C6F C1F C2F 116.2(5) . . ?
C6F C1F Si2 119.7(4) . . ?
C2F C1F Si2 123.7(4) . . ?
C3F C2F C1F 122.1(6) . . ?
C3F C2F H2F 118.9 . . ?
C1F C2F H2F 118.9 . . ?
C2F C3F C4F 120.1(6) . . ?
C2F C3F H3F 119.9 . . ?
C4F C3F H3F 119.9 . . ?
C5F C4F C3F 119.7(6) . . ?
C5F C4F H4F 120.2 . . ?
C3F C4F H4F 120.2 . . ?
C4F C5F C6F 119.5(6) . . ?
C4F C5F H5F 120.2 . . ?
C6F C5F H5F 120.2 . . ?
C5F C6F C1F 122.3(6) . . ?
C5F C6F H6F 118.9 . . ?
C1F C6F H6F 118.9 . . ?
C1G O1G Zr1 150.2(3) . . ?
C1G O1G Sr1 114.4(3) . . ?
O1G C1G C2G 110.1(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 109.1(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 . . ?
C2G O2G C3G 112.3(4) . . ?
C2G O2G Sr1 117.0(3) . . ?
C3G O2G Sr1 117.1(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 Zr1 145.0(5) . . ?
C1H O1H Sr22 96.8(5) . . ?
C1H O1H Sr21 107.3(5) . . ?
O1H C1H C2H 117.1(8) . . ?
O1H C1H H1H1 108.0 . . ?
C2H C1H H1H1 108.0 . . ?
O1H C1H H1H2 108.0 . . ?
C2H C1H H1H2 108.0 . . ?
H1H1 C1H H1H2 107.3 . . ?
O2H C2H C1H 108.8(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 111.8(8) . . ?
C3H O2H Sr22 129.0(7) . . ?
C2H O2H Sr22 114.7(5) . . ?
C3H O2H Sr21 120.6(6) . . ?
C2H O2H Sr21 118.1(5) . . ?
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 Zr1 124.8(4) . . ?
C4H O3H Sr22 109.8(5) . . ?
C4H O3H Sr21 121.5(5) . . ?
O3H C4H C5H 105.8(7) . . ?
O3H C4H H4H1 110.6 . . ?
C5H C4H H4H1 110.6 . . ?
O3H C4H H4H2 110.6 . . ?
C5H C4H H4H2 110.6 . . ?
H4H1 C4H H4H2 108.7 . . ?
O4H C5H C4H 110.0(7) . . ?
O4H C5H H5H1 109.7 . . ?
C4H C5H H5H1 109.7 . . ?
O4H C5H H5H2 109.7 . . ?
C4H C5H H5H2 109.7 . . ?
H5H1 C5H H5H2 108.2 . . ?
C6H O4H C5H 112.1(8) . . ?
C6H O4H Sr22 133.4(7) . . ?
C5H O4H Sr22 110.7(5) . . ?
C6H O4H Sr21 128.3(6) . . ?
C5H O4H Sr21 112.3(5) . . ?
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 Zr1 132(2) . . ?
C1L O1L Sr1 116.1(15) . . ?
C1L O1L Sr22 115.5(14) . . ?
C1L O1L Sr21 124.5(15) . . ?
O1L C1L C2L 113.3(13) . . ?
O1L C1L H1L1 108.9 . . ?
C2L C1L H1L1 108.9 . . ?
O1L C1L H1L2 108.9 . . ?
C2L C1L H1L2 108.9 . . ?
H1L1 C1L H1L2 107.7 . . ?
O2L C2L C1L 108.6(8) . . ?
O2L C2L H2L1 110.0 . . ?
C1L C2L H2L1 110.0 . . ?
O2L C2L H2L2 110.0 . . ?
C1L C2L H2L2 110.0 . . ?
H2L1 C2L H2L2 108.3 . . ?
C3L O2L C2L 111.8(6) . . ?
C3L O2L Sr22 117.7(5) . . ?
C2L O2L Sr22 110.4(5) . . ?
C3L O2L Sr21 117.7(5) . . ?
C2L O2L Sr21 104.3(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 119.3(5) . 3_666 ?
C1J O1J Sr21 133.3(6) . 3_666 ?
C1J O1J Sr1 117.5(6) . . ?
O1J C1J C2J 114.4(8) . . ?
O1J C1J H1J1 108.7 . . ?
C2J C1J H1J1 108.7 . . ?
O1J C1J H1J2 108.7 . . ?
C2J C1J H1J2 108.7 . . ?
H1J1 C1J H1J2 107.6 . . ?
O2J C2J C1J 109.5(8) . . ?
O2J C2J H2J1 109.8 . . ?
C1J C2J H2J1 109.8 . . ?
O2J C2J H2J2 109.8 . . ?
C1J C2J H2J2 109.8 . . ?
H2J1 C2J H2J2 108.2 . . ?
C3J O2J C2J 110.9(10) . . ?
C3J O2J Sr1 126.5(8) . . ?
C2J O2J Sr1 116.6(7) . . ?
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 141.0(5) . . ?
C1M O1M Sr21 115.4(5) . 3_666 ?
C1M O1M Sr22 120.8(5) . 3_666 ?
O1M C1M C2M 112.7(8) . . ?
O1M C1M H1M1 109.1 . . ?
C2M C1M H1M1 109.1 . . ?
O1M C1M H1M2 109.1 . . ?
C2M C1M H1M2 109.1 . . ?
H1M1 C1M H1M2 107.8 . . ?
O2M C2M C1M 108.2(8) . . ?
O2M C2M H2M1 110.1 . . ?
C1M C2M H2M1 110.1 . . ?
O2M C2M H2M2 110.1 . . ?
C1M C2M H2M2 110.1 . . ?
H2M1 C2M H2M2 108.4 . . ?
C2M O2M C3M 112.5(8) . . ?
C2M O2M Sr21 113.4(7) . 3_666 ?
C3M O2M Sr21 128.9(6) . 3_666 ?
C2M O2M Sr22 117.0(7) . 3_666 ?
C3M O2M Sr22 120.2(6) . 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 Zr1 117.7(18) . 3_666 ?
C1I O1I Sr22 122.3(15) . 3_666 ?
C1I O1I Sr1 116.9(13) . 3_666 ?
C1I O1I Sr21 133.4(16) . 3_666 ?
O1I C1I C2I 112.6(14) . . ?
O1I C1I H1I1 109.1 . . ?
C2I C1I H1I1 109.1 . . ?
O1I C1I H1I2 109.1 . . ?
C2I C1I H1I2 109.1 . . ?
H1I1 C1I H1I2 107.8 . . ?
O2I C2I C1I 109.4(11) . . ?
O2I C2I H2I1 109.8 . . ?
C1I C2I H2I1 109.8 . . ?
O2I C2I H2I2 109.8 . . ?
C1I C2I H2I2 109.8 . . ?
H2I1 C2I H2I2 108.2 . . ?
C3I O2I C2I 108.0(8) . . ?
C3I O2I Sr1 125.2(7) . 3_666 ?
C2I O2I Sr1 112.0(5) . 3_666 ?
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 . . ?
C1N O1N Zr1 130.5(12) . 3_666 ?
C1N O1N Sr21 120.2(9) . 3_666 ?
C1N O1N Sr22 129.5(8) . 3_666 ?
O1N C1N C2N 113.3(8) . . ?
O1N C1N H1N1 108.9 . . ?
C2N C1N H1N1 108.9 . . ?
O1N C1N H1N2 108.9 . . ?
C2N C1N H1N2 108.9 . . ?
H1N1 C1N H1N2 107.7 . . ?
O2N C2N C1N 107.6(8) . . ?
O2N C2N H2N1 110.2 . . ?
C1N C2N H2N1 110.2 . . ?
O2N C2N H2N2 110.2 . . ?
C1N C2N H2N2 110.2 . . ?
H2N1 C2N H2N2 108.5 . . ?
C3N O2N C2N 112.9(10) . . ?
C3N O2N Sr1 123.7(9) . 3_666 ?
C2N O2N Sr1 114.7(7) . 3_666 ?
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 Zr1 128.1(13) . . ?
C1K O1K Sr21 105.3(10) . . ?
C1N O1N Sr1 112.0(8) . 3_666 ?
C1K O1K Sr22 113.8(9) . . ?
C1K O1K Sr1 124.6(10) . . ?
O1K C1K C2K 113.7(10) . . ?
O1K C1K H1K1 108.8 . . ?
C2K C1K H1K1 108.8 . . ?
O1K C1K H1K2 108.8 . . ?
C2K C1K H1K2 108.8 . . ?
H1K1 C1K H1K2 107.7 . . ?
O2K C2K C1K 107.2(8) . . ?
O2K C2K H2K1 110.3 . . ?
C1K C2K H2K1 110.3 . . ?
O2K C2K H2K2 110.3 . . ?
C1K C2K H2K2 110.3 . . ?
H2K1 C2K H2K2 108.5 . . ?
C3K O2K C2K 110.4(9) . . ?
C3K O2K Sr21 133.0(9) . . ?
C2K O2K Sr21 112.8(6) . . ?
C3K O2K Sr22 123.6(8) . . ?
C2K O2K Sr22 115.9(6) . . ?
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 . . ?
C1O O1O C3O 102.6(6) . . ?
O1O C1O C2O 107.1(7) . . ?
O1O C1O H1O1 110.3 . . ?
C2O C1O H1O1 110.3 . . ?
O1O C1O H1O2 110.3 . . ?
C2O C1O H1O2 110.3 . . ?
H1O1 C1O H1O2 108.5 . . ?
C1O C2O C4O 104.8(7) . . ?
C1O C2O H2O1 110.8 . . ?
C4O C2O H2O1 110.8 . . ?
C1O C2O H2O2 110.8 . . ?
C4O C2O H2O2 110.8 . . ?
H2O1 C2O H2O2 108.9 . . ?
O1O C3O C4O 104.2(7) . . ?
O1O C3O H3O1 110.9 . . ?
C4O C3O H3O1 110.9 . . ?
O1O C3O H3O2 110.9 . . ?
C4O C3O H3O2 110.9 . . ?
H3O1 C3O H3O2 108.9 . . ?
C2O C4O C3O 102.3(6) . . ?
C2O C4O H4O1 111.3 . . ?
C3O C4O H4O1 111.3 . . ?
C2O C4O H4O2 111.3 . . ?
C3O C4O H4O2 111.3 . . ?
H4O1 C4O H4O2 109.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3G H3G1 Cl1 0.98 2.48 3.255(7) 135.5 3_666
C2O H2O1 O1O 0.99 2.53 3.424(10) 150.6 3_567

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.115

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6x4THF
_database_code_depnum_ccdc_archive 'CCDC 1864524'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_6x4THF              
;
PROBLEM: Check Calcd Resid. Dens.  1.27A   From C1M            -6.05 eA-3
RESPONSE: The consequence of the low crystal quality, solvent molecules disorders  or the modulation of structure  in one direction. Real cell length b value was  3 times greater
;
_vrf_PLAT220_6x4THF              
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: The consequence of the low crystal quality, alkoxy ligands disorders and structure modulation.
;
_vrf_PLAT342_6x4THF              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02479 Ang.
RESPONSE: The consequence of the low crystal quality.
;
_vrf_PLAT910_6x4THF              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: Technical limitations of diffractometer caused impossible to measure the reflections of the lower angles.
;
_vrf_PLAT971_6x4THF              
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From C1J2            2.97 eA-3
RESPONSE: The consequence of the low crystal quality and solvent molecules and alkoxy ligands disorders.
;
_vrf_PLAT972_6x4THF_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From Hf1            -2.93 eA-3
RESPONSE: The consequence of the low crystal quality, solvent molecules disorders  or the modulation of structure  in one direction. Real cell length b value was  3 times greater.
;
# Added during the CSD deposition process: Wednesday 09 January 2019 09:56 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   25.601(3)
_cell_length_b                   16.596(3)
_cell_length_c                   29.699(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                90
_cell_volume                     12527(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    11234
_cell_measurement_theta_min      2.7085
_cell_measurement_theta_max      25.4916

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             5336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.022
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.744
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37786
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13505
_reflns_number_gt                9206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
The structure is modulated in one direction. Real cell length b value
was three times greater.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+827.8706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13505
_refine_ls_number_parameters     619
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1086
_refine_ls_wR_factor_ref         0.2675
_refine_ls_wR_factor_gt          0.2418
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

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 . ?

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
_geom_angle_publ_flag

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 . . ?

_refine_diff_density_max         3.160
_refine_diff_density_min         -5.080
_refine_diff_density_rms         0.217

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5x1'6C7H8
_database_code_depnum_ccdc_archive 'CCDC 1864523'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H132 Hf2 O26 Si4 Sr4, 1.6(C7 H8)'
_chemical_formula_sum            'C113.20 H144.80 Hf2 O26 Si4 Sr4'
_chemical_formula_weight         2741.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.641(2)
_cell_length_b                   23.511(3)
_cell_length_c                   21.993(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.79(2)
_cell_angle_gamma                90
_cell_volume                     5948.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    25498
_cell_measurement_theta_min      2.8947
_cell_measurement_theta_max      27.9991

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.627
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.464
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_T_max  0.561
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58858
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14293
_reflns_number_gt                11070
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+10.4318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14293
_refine_ls_number_parameters     782
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag

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_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 .

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.143

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1864527'
loop_
_audit_author_name
_audit_author_address
'RafaB Petrus, Tadeusz Lis'
;WrocBaw University of Science and Technology; University of WrocBaw
Poland
;
_audit_update_record             
;
2018-08-28 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H232 Ba8 Cl8 O40 Si8 Zr4, 14(C7 H8)'
_chemical_formula_sum            'C290 H344 Ba8 Cl8 O40 Si8 Zr4'
_chemical_formula_weight         6441.55

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   40.661(6)
_cell_length_b                   20.363(3)
_cell_length_c                   36.720(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30403(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24596
_cell_measurement_theta_min      3.0420
_cell_measurement_theta_max      26.5730

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             13040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.899
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73581
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31025
_reflns_number_gt                24888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+229.7611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31025
_refine_ls_number_parameters     1385
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ba1 Ba 0.51699(2) 0.45946(2) 0.31565(2) 0.02466(10) Uani 1 1 d . . . . .
Ba2 Ba 0.44374(2) 0.59609(2) 0.27709(2) 0.02544(10) Uani 1 1 d . . . . .
Ba3 Ba 0.37489(2) 0.52183(2) 0.35451(2) 0.02884(11) Uani 1 1 d . . . . .
Ba4 Ba 0.45883(2) 0.39487(2) 0.40321(2) 0.03066(11) Uani 1 1 d . . . . .
Zr1 Zr 0.53850(2) 0.32890(3) 0.37772(2) 0.02452(15) Uani 1 1 d . . . . .
Zr2 Zr 0.35791(2) 0.64224(3) 0.28416(2) 0.02578(15) Uani 1 1 d . . . . .
Cl1 Cl 0.51890(4) 0.60665(8) 0.29800(4) 0.0275(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45684(4) 0.44784(8) 0.26307(4) 0.0273(3) Uani 1 1 d . . . . .
Cl3 Cl 0.45273(5) 0.52116(10) 0.35424(5) 0.0384(4) Uani 1 1 d . . . . .
Cl4A Cl 0.38678(5) 0.42786(11) 0.41973(5) 0.0360(5) Uani 0.918(4) 1 d . . P A 1
Cl4B Cl 0.4152(5) 0.4061(12) 0.3332(6) 0.0360(5) Uani 0.082(4) 1 d . . P A 2
O1 O 0.58064(12) 0.3404(2) 0.40588(13) 0.0300(11) Uani 1 1 d . . . . .
Si1 Si 0.61369(5) 0.33746(10) 0.42942(5) 0.0278(4) Uani 1 1 d . . . . .
C1A C 0.64642(19) 0.2959(4) 0.40208(19) 0.0328(16) Uani 1 1 d . . . . .
C2A C 0.6373(2) 0.2559(4) 0.3727(2) 0.0386(18) Uani 1 1 d . . . . .
H2A H 0.6147 0.2490 0.3677 0.046 Uiso 1 1 calc R U . . .
C3A C 0.6604(2) 0.2264(5) 0.3511(3) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.6536 0.1997 0.3312 0.061 Uiso 1 1 calc R U . . .
C4A C 0.6935(2) 0.2352(5) 0.3578(2) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.7095 0.2158 0.3423 0.061 Uiso 1 1 calc R U . . .
C5A C 0.7032(2) 0.2725(5) 0.3872(3) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.7259 0.2775 0.3926 0.061 Uiso 1 1 calc R U . . .
C6A C 0.6797(2) 0.3028(4) 0.4090(2) 0.0412(19) Uani 1 1 d . . . . .
H6A H 0.6867 0.3287 0.4291 0.049 Uiso 1 1 calc R U . . .
C1B C 0.62801(18) 0.4224(4) 0.44149(19) 0.0312(16) Uani 1 1 d . . . . .
C2B C 0.6469(2) 0.4601(4) 0.4172(2) 0.0373(18) Uani 1 1 d . . . . .
H2B H 0.6541 0.4407 0.3950 0.045 Uiso 1 1 calc R U . . .
C3B C 0.6554(2) 0.5241(4) 0.4245(2) 0.047(2) Uani 1 1 d . . . . .
H3B H 0.6680 0.5488 0.4075 0.056 Uiso 1 1 calc R U . . .
C4B C 0.6455(3) 0.5522(4) 0.4569(3) 0.051(2) Uani 1 1 d . . . . .
H4B H 0.6513 0.5963 0.4623 0.062 Uiso 1 1 calc R U . . .
C5B C 0.6272(2) 0.5168(5) 0.4814(2) 0.049(2) Uani 1 1 d . . . . .
H5B H 0.6204 0.5366 0.5035 0.059 Uiso 1 1 calc R U . . .
C6B C 0.6186(2) 0.4529(4) 0.4740(2) 0.0374(18) Uani 1 1 d . . . . .
H6B H 0.6061 0.4290 0.4914 0.045 Uiso 1 1 calc R U . . .
C1C C 0.60435(18) 0.2905(3) 0.47244(18) 0.0291(15) Uani 1 1 d . . . . .
C2C C 0.5737(2) 0.2987(4) 0.4887(2) 0.0389(19) Uani 1 1 d . . . . .
H2C H 0.5584 0.3287 0.4784 0.047 Uiso 1 1 calc R U . . .
C3C C 0.5650(2) 0.2636(5) 0.5197(2) 0.045(2) Uani 1 1 d . . . . .
H3C H 0.5439 0.2698 0.5304 0.054 Uiso 1 1 calc R U . . .
C4C C 0.5867(2) 0.2201(4) 0.5350(2) 0.0385(18) Uani 1 1 d . . . . .
H4C H 0.5808 0.1960 0.5562 0.046 Uiso 1 1 calc R U . . .
C5C C 0.6173(2) 0.2115(4) 0.5194(2) 0.0375(18) Uani 1 1 d . . . . .
H5C H 0.6326 0.1819 0.5301 0.045 Uiso 1 1 calc R U . . .
C6C C 0.62593(19) 0.2459(4) 0.4882(2) 0.0332(16) Uani 1 1 d . . . . .
H6C H 0.6469 0.2388 0.4774 0.040 Uiso 1 1 calc R U . . .
O2 O 0.54176(13) 0.2330(2) 0.36552(14) 0.0331(11) Uani 1 1 d . . . . .
Si2 Si 0.54667(5) 0.15968(10) 0.35042(6) 0.0322(4) Uani 1 1 d . . . . .
C1D C 0.57400(19) 0.1621(4) 0.3090(2) 0.0357(17) Uani 1 1 d . . . . .
C2D C 0.5745(2) 0.2179(4) 0.2868(2) 0.0424(19) Uani 1 1 d . . . . .
H2D H 0.5618 0.2552 0.2935 0.051 Uiso 1 1 calc R U . . .
C3D C 0.5930(2) 0.2197(5) 0.2553(3) 0.049(2) Uani 1 1 d . . . . .
H3D H 0.5936 0.2584 0.2409 0.058 Uiso 1 1 calc R U . . .
C4D C 0.6111(2) 0.1641(5) 0.2447(3) 0.054(2) Uani 1 1 d . . . . .
H4D H 0.6232 0.1643 0.2226 0.065 Uiso 1 1 calc R U . . .
C5D C 0.6110(2) 0.1093(5) 0.2667(3) 0.052(2) Uani 1 1 d . . . . .
H5D H 0.6236 0.0719 0.2601 0.062 Uiso 1 1 calc R U . . .
C6D C 0.5927(2) 0.1084(4) 0.2983(3) 0.043(2) Uani 1 1 d . . . . .
H6D H 0.5928 0.0700 0.3130 0.052 Uiso 1 1 calc R U . . .
C1E1 C 0.5625(8) 0.1040(11) 0.3881(5) 0.041(3) Uani 0.5 1 d G . P B 1
C2E1 C 0.5737(5) 0.1302(8) 0.4208(5) 0.041(3) Uani 0.5 1 d G . P B 1
H2E1 H 0.5759 0.1764 0.4235 0.049 Uiso 0.5 1 calc R U P B 1
C3E1 C 0.5816(4) 0.0888(7) 0.4496(4) 0.041(3) Uani 0.5 1 d G . P B 1
H3E1 H 0.5892 0.1067 0.4720 0.049 Uiso 0.5 1 calc R U P B 1
C4E1 C 0.5783(4) 0.0212(7) 0.4457(4) 0.041(3) Uani 0.5 1 d G . P B 1
H4E1 H 0.5837 -0.0070 0.4654 0.049 Uiso 0.5 1 calc R U P B 1
C5E1 C 0.5671(4) -0.0050(8) 0.4130(5) 0.041(3) Uani 0.5 1 d G . P B 1
H5E1 H 0.5649 -0.0512 0.4104 0.049 Uiso 0.5 1 calc R U P B 1
C6E1 C 0.5592(7) 0.0364(12) 0.3842(5) 0.041(3) Uani 0.5 1 d G . P B 1
H6E1 H 0.5516 0.0185 0.3619 0.049 Uiso 0.5 1 calc R U P B 1
C1E2 C 0.5642(10) 0.1067(13) 0.3855(7) 0.046(3) Uani 0.5 1 d . . P B 2
C2E2 C 0.5817(6) 0.1337(11) 0.4156(6) 0.046(3) Uani 0.5 1 d . . P B 2
H2E2 H 0.5840 0.1800 0.4175 0.056 Uiso 0.5 1 calc R U P B 2
C3E2 C 0.5955(5) 0.0933(9) 0.4427(5) 0.046(3) Uani 0.5 1 d . . P B 2
H3E2 H 0.6069 0.1125 0.4626 0.056 Uiso 0.5 1 calc R U P B 2
C4E2 C 0.5926(5) 0.0267(9) 0.4404(5) 0.046(3) Uani 0.5 1 d . . P B 2
H4E2 H 0.6016 -0.0002 0.4591 0.056 Uiso 0.5 1 calc R U P B 2
C5E2 C 0.5772(5) -0.0014(11) 0.4117(6) 0.046(3) Uani 0.5 1 d . . P B 2
H5E2 H 0.5763 -0.0478 0.4098 0.056 Uiso 0.5 1 calc R U P B 2
C6E2 C 0.5626(9) 0.0378(14) 0.3850(7) 0.046(3) Uani 0.5 1 d . . P B 2
H6E2 H 0.5510 0.0169 0.3657 0.056 Uiso 0.5 1 calc R U P B 2
C1F C 0.5062(2) 0.1238(4) 0.3369(2) 0.0373(18) Uani 1 1 d . . . . .
C2F C 0.4947(2) 0.1255(4) 0.3006(2) 0.0418(19) Uani 1 1 d . . . . .
H2F H 0.5086 0.1418 0.2819 0.050 Uiso 1 1 calc R U . . .
C3F C 0.4629(2) 0.1033(5) 0.2920(3) 0.051(2) Uani 1 1 d . . . . .
H3F H 0.4556 0.1044 0.2674 0.061 Uiso 1 1 calc R U . . .
C4F C 0.4426(2) 0.0804(5) 0.3184(3) 0.058(3) Uani 1 1 d . . . . .
H4F H 0.4210 0.0664 0.3123 0.070 Uiso 1 1 calc R U . . .
C5F C 0.4533(3) 0.0773(5) 0.3544(3) 0.057(3) Uani 1 1 d . . . . .
H5F H 0.4392 0.0609 0.3729 0.069 Uiso 1 1 calc R U . . .
C6F C 0.4848(2) 0.0984(4) 0.3632(3) 0.048(2) Uani 1 1 d . . . . .
H6F H 0.4920 0.0955 0.3877 0.058 Uiso 1 1 calc R U . . .
O3 O 0.34615(13) 0.7359(3) 0.29501(14) 0.0346(12) Uani 1 1 d . . . . .
Si3 Si 0.33453(5) 0.81059(10) 0.30197(6) 0.0344(5) Uani 1 1 d . . . . .
C1G C 0.3272(2) 0.8542(4) 0.2579(2) 0.0412(19) Uani 1 1 d . . . . .
C2G C 0.3193(2) 0.8179(5) 0.2262(3) 0.052(2) Uani 1 1 d . . . . .
H2G H 0.3190 0.7712 0.2268 0.063 Uiso 1 1 calc R U . . .
C3G C 0.3120(3) 0.8512(7) 0.1944(3) 0.078(4) Uani 1 1 d . . . . .
H3G H 0.3071 0.8274 0.1728 0.094 Uiso 1 1 calc R U . . .
C4G C 0.3118(4) 0.9196(7) 0.1941(4) 0.089(4) Uani 1 1 d . . . . .
H4G H 0.3059 0.9419 0.1724 0.107 Uiso 1 1 calc R U . . .
C5G C 0.3198(3) 0.9544(6) 0.2235(4) 0.078(4) Uani 1 1 d . . . . .
H5G H 0.3201 1.0010 0.2224 0.093 Uiso 1 1 calc R U . . .
C6G C 0.3275(3) 0.9226(5) 0.2556(3) 0.060(3) Uani 1 1 d . . . . .
H6G H 0.3331 0.9477 0.2765 0.072 Uiso 1 1 calc R U . . .
C1H C 0.3659(2) 0.8574(4) 0.3289(2) 0.0380(18) Uani 1 1 d . . . . .
C2H C 0.3925(2) 0.8886(4) 0.3120(3) 0.048(2) Uani 1 1 d . . . . .
H2H H 0.3936 0.8893 0.2862 0.058 Uiso 1 1 calc R U . . .
C3H C 0.4171(3) 0.9181(4) 0.3317(3) 0.059(3) Uani 1 1 d . . . . .
H3H H 0.4350 0.9382 0.3193 0.071 Uiso 1 1 calc R U . . .
C4H C 0.4160(3) 0.9188(4) 0.3694(3) 0.061(3) Uani 1 1 d . . . . .
H4H H 0.4329 0.9395 0.3831 0.073 Uiso 1 1 calc R U . . .
C5H C 0.3900(2) 0.8893(4) 0.3868(3) 0.053(2) Uani 1 1 d . . . . .
H5H H 0.3891 0.8893 0.4126 0.063 Uiso 1 1 calc R U . . .
C6H C 0.3649(2) 0.8591(4) 0.3667(2) 0.0422(19) Uani 1 1 d . . . . .
H6H H 0.3470 0.8395 0.3792 0.051 Uiso 1 1 calc R U . . .
C1I C 0.2957(2) 0.8117(4) 0.3294(2) 0.0384(18) Uani 1 1 d . . . . .
C2I C 0.2748(2) 0.8656(4) 0.3296(3) 0.050(2) Uani 1 1 d . . . . .
H2I H 0.2798 0.9021 0.3144 0.060 Uiso 1 1 calc R U . . .
C3I C 0.2468(3) 0.8677(5) 0.3512(3) 0.060(3) Uani 1 1 d . . . . .
H3I H 0.2334 0.9059 0.3516 0.072 Uiso 1 1 calc R U . . .
C4I C 0.2386(2) 0.8134(5) 0.3720(3) 0.056(3) Uani 1 1 d . . . . .
H4I H 0.2193 0.8139 0.3865 0.068 Uiso 1 1 calc R U . . .
C5I C 0.2584(2) 0.7591(5) 0.3717(3) 0.052(2) Uani 1 1 d . . . . .
H5I H 0.2527 0.7219 0.3860 0.063 Uiso 1 1 calc R U . . .
C6I C 0.2866(2) 0.7577(4) 0.3509(2) 0.0404(18) Uani 1 1 d . . . . .
H6I H 0.3001 0.7195 0.3511 0.049 Uiso 1 1 calc R U . . .
O4 O 0.32372(12) 0.6226(3) 0.24621(14) 0.0328(11) Uani 1 1 d . . . . .
Si4 Si 0.29489(5) 0.60881(10) 0.21724(5) 0.0299(4) Uani 1 1 d . . . . .
C1J C 0.25594(18) 0.6485(4) 0.2338(2) 0.0309(16) Uani 1 1 d . . . . .
C2J C 0.22519(19) 0.6285(4) 0.2201(2) 0.0352(17) Uani 1 1 d . . . . .
H2J H 0.2239 0.5924 0.2038 0.042 Uiso 1 1 calc R U . . .
C3J C 0.1967(2) 0.6616(4) 0.2304(2) 0.042(2) Uani 1 1 d . . . . .
H3J H 0.1760 0.6491 0.2207 0.051 Uiso 1 1 calc R U . . .
C4J C 0.1989(2) 0.7135(4) 0.2553(3) 0.047(2) Uani 1 1 d . . . . .
H4J H 0.1795 0.7359 0.2626 0.056 Uiso 1 1 calc R U . . .
C5J C 0.2284(2) 0.7323(4) 0.2693(2) 0.043(2) Uani 1 1 d . . . . .
H5J H 0.2296 0.7673 0.2863 0.052 Uiso 1 1 calc R U . . .
C6J C 0.25670(19) 0.6997(4) 0.2583(2) 0.0352(17) Uani 1 1 d . . . . .
H6J H 0.2773 0.7131 0.2681 0.042 Uiso 1 1 calc R U . . .
C1K C 0.28772(19) 0.5186(4) 0.2105(2) 0.0353(17) Uani 1 1 d . . . . .
C2K C 0.2689(2) 0.4816(4) 0.2347(3) 0.048(2) Uani 1 1 d . . . . .
H2K H 0.2578 0.5033 0.2539 0.058 Uiso 1 1 calc R U . . .
C3K C 0.2660(3) 0.4144(5) 0.2316(3) 0.056(3) Uani 1 1 d . . . . .
H3K H 0.2527 0.3908 0.2483 0.067 Uiso 1 1 calc R U . . .
C4K C 0.2825(2) 0.3811(5) 0.2041(3) 0.051(2) Uani 1 1 d . . . . .
H4K H 0.2815 0.3346 0.2027 0.061 Uiso 1 1 calc R U . . .
C5K C 0.3004(2) 0.4163(4) 0.1790(2) 0.0413(19) Uani 1 1 d . . . . .
H5K H 0.3110 0.3943 0.1595 0.050 Uiso 1 1 calc R U . . .
C6K C 0.30301(19) 0.4840(4) 0.1822(2) 0.0336(16) Uani 1 1 d . . . . .
H6K H 0.3155 0.5076 0.1647 0.040 Uiso 1 1 calc R U . . .
C1L C 0.30640(19) 0.6466(4) 0.1723(2) 0.0320(16) Uani 1 1 d . . . . .
C2L C 0.3372(2) 0.6737(4) 0.1667(2) 0.044(2) Uani 1 1 d . . . . .
H2L H 0.3531 0.6728 0.1857 0.053 Uiso 1 1 calc R U . . .
C3L C 0.3451(3) 0.7024(5) 0.1331(3) 0.058(3) Uani 1 1 d . . . . .
H3L H 0.3662 0.7212 0.1295 0.069 Uiso 1 1 calc R U . . .
C4L C 0.3224(3) 0.7035(5) 0.1050(3) 0.058(3) Uani 1 1 d . . . . .
H4L H 0.3282 0.7221 0.0822 0.069 Uiso 1 1 calc R U . . .
C5L C 0.2916(3) 0.6779(5) 0.1103(2) 0.055(3) Uani 1 1 d . . . . .
H5L H 0.2757 0.6798 0.0914 0.066 Uiso 1 1 calc R U . . .
C6L C 0.2839(2) 0.6493(5) 0.1431(2) 0.047(2) Uani 1 1 d . . . . .
H6L H 0.2627 0.6307 0.1462 0.056 Uiso 1 1 calc R U . . .
O1M O 0.55915(11) 0.3628(2) 0.32968(12) 0.0263(10) Uani 1 1 d . . . . .
C1M C 0.59101(18) 0.3779(4) 0.3166(2) 0.0329(16) Uani 1 1 d . . . . .
H1M1 H 0.5901 0.3835 0.2898 0.039 Uiso 1 1 calc R U . . .
H1M2 H 0.6060 0.3408 0.3219 0.039 Uiso 1 1 calc R U . . .
C2M C 0.60424(18) 0.4386(4) 0.3333(2) 0.0364(17) Uani 1 1 d . . . . .
H2M1 H 0.6051 0.4335 0.3601 0.044 Uiso 1 1 calc R U . . .
H2M2 H 0.6268 0.4467 0.3244 0.044 Uiso 1 1 calc R U . . .
O2M O 0.58328(12) 0.4932(3) 0.32392(14) 0.0337(11) Uani 1 1 d . . . . .
C3M C 0.5973(2) 0.5533(4) 0.3358(3) 0.046(2) Uani 1 1 d . . . . .
H3M1 H 0.5994 0.5528 0.3624 0.069 Uiso 1 1 calc R U . . .
H3M2 H 0.5831 0.5898 0.3285 0.069 Uiso 1 1 calc R U . . .
H3M3 H 0.6191 0.5587 0.3248 0.069 Uiso 1 1 calc R U . . .
O1N O 0.52318(12) 0.4294(2) 0.38885(13) 0.0277(10) Uani 1 1 d . . . . .
C1N C 0.53710(19) 0.4668(4) 0.4173(2) 0.0346(17) Uani 1 1 d . . . . .
H1N1 H 0.5584 0.4850 0.4092 0.041 Uiso 1 1 calc R U . . .
H1N2 H 0.5413 0.4378 0.4385 0.041 Uiso 1 1 calc R U . . .
C2N C 0.5147(2) 0.5225(4) 0.4289(3) 0.046(2) Uani 1 1 d . . . . .
H2N1 H 0.5260 0.5503 0.4472 0.055 Uiso 1 1 calc R U . . .
H2N2 H 0.5092 0.5502 0.4076 0.055 Uiso 1 1 calc R U . . .
O2N O 0.48550(14) 0.4953(3) 0.44424(17) 0.0496(15) Uani 1 1 d . . . . .
C3N C 0.4639(3) 0.5452(6) 0.4573(3) 0.072(3) Uani 1 1 d . . . . .
H3N1 H 0.4744 0.5687 0.4775 0.108 Uiso 1 1 calc R U . . .
H3N2 H 0.4434 0.5252 0.4658 0.108 Uiso 1 1 calc R U . . .
H3N3 H 0.4591 0.5762 0.4376 0.108 Uiso 1 1 calc R U . . .
O1O O 0.50786(13) 0.3113(2) 0.42216(14) 0.0332(12) Uani 1 1 d . . . . .
C1O C 0.4982(2) 0.2585(4) 0.4437(2) 0.0396(19) Uani 1 1 d . . . . .
H1O1 H 0.5177 0.2324 0.4506 0.048 Uiso 1 1 calc R U . . .
H1O2 H 0.4832 0.2298 0.4296 0.048 Uiso 1 1 calc R U . . .
C2O C 0.4811(2) 0.2822(5) 0.4772(2) 0.044(2) Uani 1 1 d . . . . .
H2O1 H 0.4741 0.2443 0.4922 0.053 Uiso 1 1 calc R U . . .
H2O2 H 0.4962 0.3097 0.4919 0.053 Uiso 1 1 calc R U . . .
O2O O 0.45304(14) 0.3198(3) 0.46660(15) 0.0423(14) Uani 1 1 d . . . . .
C3O C 0.4377(3) 0.3509(6) 0.4965(3) 0.072(3) Uani 1 1 d . . . . .
H3O1 H 0.4303 0.3175 0.5140 0.108 Uiso 1 1 calc R U . . .
H3O2 H 0.4187 0.3761 0.4880 0.108 Uiso 1 1 calc R U . . .
H3O3 H 0.4534 0.3805 0.5084 0.108 Uiso 1 1 calc R U . . .
O1P O 0.49392(12) 0.3465(2) 0.34710(13) 0.0275(10) Uani 1 1 d . . . . .
C1P C 0.47780(19) 0.3018(4) 0.3228(2) 0.0332(16) Uani 1 1 d . . . . .
H1P1 H 0.4945 0.2759 0.3095 0.040 Uiso 1 1 calc R U . . .
H1P2 H 0.4648 0.3269 0.3048 0.040 Uiso 1 1 calc R U . . .
C2P C 0.4554(2) 0.2559(4) 0.3433(2) 0.043(2) Uani 1 1 d . . . . .
H2P1 H 0.4444 0.2257 0.3260 0.052 Uiso 1 1 calc R U . . .
H2P2 H 0.4684 0.2293 0.3606 0.052 Uiso 1 1 calc R U . . .
O2P O 0.43114(15) 0.2936(3) 0.36280(17) 0.0503(15) Uani 1 1 d . . . . .
C3P C 0.4077(3) 0.2500(7) 0.3796(3) 0.077(3) Uani 1 1 d . . . . .
H3P1 H 0.3997 0.2186 0.3615 0.116 Uiso 1 1 calc R U . . .
H3P2 H 0.3892 0.2756 0.3892 0.116 Uiso 1 1 calc R U . . .
H3P3 H 0.4184 0.2263 0.3996 0.116 Uiso 1 1 calc R U . . .
O1Q O 0.39493(12) 0.6668(2) 0.24753(13) 0.0302(11) Uani 1 1 d . . . . .
C1Q C 0.40710(19) 0.7236(4) 0.2304(2) 0.0335(16) Uani 1 1 d . . . . .
H1Q1 H 0.3885 0.7496 0.2208 0.040 Uiso 1 1 calc R U . . .
H1Q2 H 0.4212 0.7107 0.2096 0.040 Uiso 1 1 calc R U . . .
C2Q C 0.4267(2) 0.7652(4) 0.2563(2) 0.0374(18) Uani 1 1 d . . . . .
H2Q1 H 0.4344 0.8053 0.2437 0.045 Uiso 1 1 calc R U . . .
H2Q2 H 0.4127 0.7787 0.2770 0.045 Uiso 1 1 calc R U . . .
O2Q O 0.45428(13) 0.7290(2) 0.26938(15) 0.0354(12) Uani 1 1 d . . . . .
C3Q C 0.4753(2) 0.7683(4) 0.2908(2) 0.045(2) Uani 1 1 d . . . . .
H3Q1 H 0.4819 0.8071 0.2769 0.068 Uiso 1 1 calc R U . . .
H3Q2 H 0.4948 0.7429 0.2976 0.068 Uiso 1 1 calc R U . . .
H3Q3 H 0.4637 0.7821 0.3129 0.068 Uiso 1 1 calc R U . . .
O1R O 0.39556(12) 0.6388(2) 0.32512(12) 0.0265(10) Uani 1 1 d . . . . .
C1R C 0.40544(19) 0.6867(3) 0.35096(19) 0.0297(15) Uani 1 1 d . . . . .
H1R1 H 0.4060 0.7303 0.3391 0.036 Uiso 1 1 calc R U . . .
H1R2 H 0.4279 0.6764 0.3596 0.036 Uiso 1 1 calc R U . . .
C2R C 0.3825(2) 0.6891(4) 0.3831(2) 0.0354(17) Uani 1 1 d . . . . .
H2R1 H 0.3897 0.7236 0.4004 0.042 Uiso 1 1 calc R U . . .
H2R2 H 0.3599 0.6998 0.3748 0.042 Uiso 1 1 calc R U . . .
O2R O 0.38271(14) 0.6269(3) 0.40055(14) 0.0386(13) Uani 1 1 d . . . . .
C3R C 0.3628(3) 0.6259(5) 0.4324(2) 0.052(2) Uani 1 1 d . . . . .
H3R1 H 0.3729 0.6532 0.4513 0.078 Uiso 1 1 calc R U . . .
H3R2 H 0.3608 0.5806 0.4412 0.078 Uiso 1 1 calc R U . . .
H3R3 H 0.3409 0.6430 0.4266 0.078 Uiso 1 1 calc R U . . .
O1S O 0.32900(12) 0.6027(2) 0.32615(14) 0.0316(11) Uani 1 1 d . . . . .
C1S C 0.29667(19) 0.5787(5) 0.3279(2) 0.0401(19) Uani 1 1 d . . . . .
H1S1 H 0.2946 0.5395 0.3122 0.048 Uiso 1 1 calc R U . . .
H1S2 H 0.2813 0.6126 0.3187 0.048 Uiso 1 1 calc R U . . .
C2S C 0.2877(2) 0.5612(4) 0.3659(2) 0.0400(19) Uani 1 1 d . . . . .
H2S1 H 0.2895 0.6004 0.3817 0.048 Uiso 1 1 calc R U . . .
H2S2 H 0.2647 0.5454 0.3667 0.048 Uiso 1 1 calc R U . . .
O2S O 0.30935(13) 0.5110(3) 0.37879(14) 0.0366(12) Uani 1 1 d . . . . .
C3S C 0.3005(2) 0.4878(5) 0.4144(2) 0.0520(19) Uani 1 1 d . . . . .
H3S1 H 0.3009 0.5245 0.4317 0.078 Uiso 1 1 calc R U . . .
H3S2 H 0.3163 0.4542 0.4223 0.078 Uiso 1 1 calc R U . . .
H3S3 H 0.2784 0.4687 0.4137 0.078 Uiso 1 1 calc R U . . .
O1T O 0.38059(12) 0.5461(2) 0.28154(14) 0.0318(9) Uani 1 1 d . . . . .
C1T C 0.3698(2) 0.4952(4) 0.2579(2) 0.042(2) Uani 1 1 d D . . . .
H1T1 H 0.3846 0.4936 0.2365 0.051 Uiso 0.605(10) 1 calc R U P C 1
H1T2 H 0.3474 0.5062 0.2490 0.051 Uiso 0.605(10) 1 calc R U P C 1
H1T3 H 0.3890 0.4682 0.2509 0.051 Uiso 0.395(10) 1 calc R U P C 2
H1T4 H 0.3609 0.5154 0.2354 0.051 Uiso 0.395(10) 1 calc R U P C 2
C2T1 C 0.3688(4) 0.4280(6) 0.2752(4) 0.049(3) Uani 0.605(10) 1 d D . P A 1
H2T1 H 0.3597 0.3958 0.2577 0.059 Uiso 0.605(10) 1 calc R U P C 1
H2T2 H 0.3913 0.4140 0.2817 0.059 Uiso 0.605(10) 1 calc R U P C 1
O2T1 O 0.3483(2) 0.4301(5) 0.3078(3) 0.0318(9) Uani 0.605(10) 1 d D . P A 1
C3T1 C 0.3502(4) 0.3628(7) 0.3226(4) 0.0520(19) Uani 0.605(10) 1 d D . P A 1
H3T1 H 0.3357 0.3339 0.3087 0.078 Uiso 0.605(10) 1 calc R U P C 1
H3T2 H 0.3434 0.3631 0.3482 0.078 Uiso 0.605(10) 1 calc R U P C 1
H3T3 H 0.3729 0.3468 0.3208 0.078 Uiso 0.605(10) 1 calc R U P C 1
C2T2 C 0.3440(5) 0.4510(10) 0.2737(5) 0.049(3) Uani 0.395(10) 1 d D . P A 2
H2T3 H 0.3238 0.4765 0.2791 0.059 Uiso 0.395(10) 1 calc R U P C 2
H2T4 H 0.3382 0.4162 0.2560 0.059 Uiso 0.395(10) 1 calc R U P C 2
O2T2 O 0.3571(4) 0.4211(8) 0.3076(5) 0.0318(9) Uani 0.395(10) 1 d D . P A 2
C3T2 C 0.3286(6) 0.3836(12) 0.3144(6) 0.0520(19) Uani 0.395(10) 1 d D . P A 2
H3T4 H 0.3316 0.3581 0.3368 0.078 Uiso 0.395(10) 1 calc R U P C 2
H3T5 H 0.3097 0.4130 0.3172 0.078 Uiso 0.395(10) 1 calc R U P C 2
H3T6 H 0.3247 0.3536 0.2940 0.078 Uiso 0.395(10) 1 calc R U P C 2
C1 C 0.3168(3) 0.0861(6) 0.3420(3) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.3112(3) 0.1460(6) 0.3577(3) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.2951 0.1739 0.3471 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3277(3) 0.1676(6) 0.3879(4) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.3225 0.2087 0.3986 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3528(3) 0.1277(7) 0.4029(4) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.3643 0.1405 0.4243 0.104 Uiso 1 1 calc R U . . .
C5 C 0.3601(3) 0.0688(7) 0.3851(4) 0.083(4) Uani 1 1 d . . . . .
H5 H 0.3777 0.0422 0.3937 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3423(3) 0.0491(6) 0.3559(3) 0.073(3) Uani 1 1 d . . . . .
H6 H 0.3476 0.0085 0.3445 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2969(3) 0.0643(7) 0.3111(3) 0.080(4) Uani 1 1 d . . . . .
H7A H 0.2832 0.1007 0.3026 0.120 Uiso 1 1 calc R U . . .
H7B H 0.2828 0.0277 0.3188 0.120 Uiso 1 1 calc R U . . .
H7C H 0.3114 0.0497 0.2914 0.120 Uiso 1 1 calc R U . . .
C8 C 0.6957(3) 0.1270(5) 0.4940(2) 0.105(2) Uani 1 1 d DG . . . .
C9 C 0.6740(2) 0.0746(5) 0.4903(2) 0.105(2) Uani 1 1 d G . . . .
H9 H 0.6659 0.0629 0.4670 0.126 Uiso 1 1 calc R U . . .
C10 C 0.6642(2) 0.0395(4) 0.5209(3) 0.105(2) Uani 1 1 d G . . . .
H10 H 0.6494 0.0037 0.5184 0.126 Uiso 1 1 calc R U . . .
C11 C 0.6760(3) 0.0567(5) 0.5551(2) 0.105(2) Uani 1 1 d G . . . .
H11 H 0.6693 0.0327 0.5760 0.126 Uiso 1 1 calc R U . . .
C12 C 0.6977(2) 0.1091(5) 0.5588(2) 0.105(2) Uani 1 1 d G . . . .
H12 H 0.7058 0.1208 0.5821 0.126 Uiso 1 1 calc R U . . .
C13 C 0.7075(2) 0.1442(4) 0.5282(3) 0.105(2) Uani 1 1 d G . . . .
H13 H 0.7224 0.1800 0.5307 0.126 Uiso 1 1 calc R U . . .
C14 C 0.7077(4) 0.1627(7) 0.4611(4) 0.105(2) Uani 1 1 d D . . . .
H14A H 0.6930 0.1538 0.4406 0.158 Uiso 1 1 calc R U . . .
H14B H 0.7300 0.1479 0.4552 0.158 Uiso 1 1 calc R U . . .
H14C H 0.7080 0.2100 0.4661 0.158 Uiso 1 1 calc R U . . .
C15 C 0.26528(16) 0.5469(3) 0.49863(18) 0.056(3) Uani 1 1 d G . . . .
C16 C 0.24097(13) 0.5682(4) 0.4748(2) 0.076(4) Uani 1 1 d G . . . .
H16 H 0.2224 0.5413 0.4701 0.091 Uiso 1 1 calc R U . . .
C17 C 0.24388(18) 0.6289(5) 0.45777(19) 0.087(4) Uani 1 1 d G . . . .
H17 H 0.2273 0.6435 0.4415 0.104 Uiso 1 1 calc R U . . .
C18 C 0.2711(2) 0.6683(3) 0.46460(19) 0.079(4) Uani 1 1 d G . . . .
H18 H 0.2731 0.7098 0.4530 0.095 Uiso 1 1 calc R U . . .
C19 C 0.29541(16) 0.6470(3) 0.48845(19) 0.064(3) Uani 1 1 d G . . . .
H19 H 0.3140 0.6740 0.4931 0.076 Uiso 1 1 calc R U . . .
C20 C 0.29251(14) 0.5863(3) 0.50547(16) 0.052(2) Uani 1 1 d G . . . .
H20 H 0.3091 0.5718 0.5218 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2624(4) 0.4826(7) 0.5152(4) 0.105(5) Uani 1 1 d . . . . .
H21A H 0.2818 0.4740 0.5303 0.158 Uiso 1 1 calc R U . . .
H21B H 0.2609 0.4491 0.4961 0.158 Uiso 1 1 calc R U . . .
H21C H 0.2426 0.4811 0.5304 0.158 Uiso 1 1 calc R U . . .
C22 C 0.5776(3) -0.1194(5) 0.3252(3) 0.127(3) Uani 1 1 d DG . . . .
C23 C 0.5856(3) -0.0789(5) 0.2960(3) 0.127(3) Uani 1 1 d G . . . .
H23 H 0.6078 -0.0759 0.2879 0.152 Uiso 1 1 calc R U . . .
C24 C 0.5612(4) -0.0429(4) 0.2786(2) 0.127(3) Uani 1 1 d G . . . .
H24 H 0.5667 -0.0153 0.2586 0.152 Uiso 1 1 calc R U . . .
C25 C 0.5288(3) -0.0473(5) 0.2903(3) 0.127(3) Uani 1 1 d G . . . .
H25 H 0.5121 -0.0227 0.2784 0.152 Uiso 1 1 calc R U . . .
C26 C 0.5208(3) -0.0878(5) 0.3195(3) 0.127(3) Uani 1 1 d G . . . .
H26 H 0.4986 -0.0908 0.3275 0.152 Uiso 1 1 calc R U . . .
C27 C 0.5452(4) -0.1238(4) 0.3369(2) 0.127(3) Uani 1 1 d G . . . .
H27 H 0.5397 -0.1514 0.3569 0.152 Uiso 1 1 calc R U . . .
C28 C 0.6022(4) -0.1564(7) 0.3461(4) 0.127(3) Uani 1 1 d D . . . .
H28A H 0.6206 -0.1684 0.3301 0.190 Uiso 1 1 calc R U . . .
H28B H 0.5921 -0.1964 0.3559 0.190 Uiso 1 1 calc R U . . .
H28C H 0.6103 -0.1292 0.3662 0.190 Uiso 1 1 calc R U . . .
C29 C 0.2852(3) 0.9472(6) 0.1006(3) 0.139(3) Uani 1 1 d DG . . . .
C30 C 0.2783(3) 1.0108(7) 0.1120(3) 0.139(3) Uani 1 1 d G . . . .
H30 H 0.2561 1.0249 0.1142 0.166 Uiso 1 1 calc R U . . .
C31 C 0.3038(4) 1.0537(5) 0.1202(3) 0.139(3) Uani 1 1 d G . . . .
H31 H 0.2991 1.0972 0.1280 0.166 Uiso 1 1 calc R U . . .
C32 C 0.3363(3) 1.0331(6) 0.1170(3) 0.139(3) Uani 1 1 d G . . . .
H32 H 0.3537 1.0624 0.1226 0.166 Uiso 1 1 calc R U . . .
C33 C 0.3432(3) 0.9695(7) 0.1055(3) 0.139(3) Uani 1 1 d G . . . .
H33 H 0.3654 0.9554 0.1033 0.166 Uiso 1 1 calc R U . . .
C34 C 0.3177(4) 0.9265(5) 0.0973(3) 0.139(3) Uani 1 1 d G . . . .
H34 H 0.3224 0.8831 0.0895 0.166 Uiso 1 1 calc R U . . .
C35 C 0.2594(4) 0.8974(8) 0.0941(5) 0.139(3) Uani 1 1 d D . . . .
H35A H 0.2420 0.9164 0.0790 0.208 Uiso 1 1 calc R U . . .
H35B H 0.2501 0.8835 0.1175 0.208 Uiso 1 1 calc R U . . .
H35C H 0.2689 0.8594 0.0817 0.208 Uiso 1 1 calc R U . . .
C36 C 0.6644(4) 0.7462(7) 0.5131(4) 0.0794(16) Uani 0.5 1 d G . P D 1
C37 C 0.6315(4) 0.7398(6) 0.5227(4) 0.0794(16) Uani 0.5 1 d G . P D 1
H37 H 0.6242 0.7017 0.5353 0.095 Uiso 0.5 1 calc R U P D 1
C38 C 0.6092(3) 0.7892(8) 0.5140(4) 0.0794(16) Uani 0.5 1 d G . P D 1
H38 H 0.5867 0.7849 0.5206 0.095 Uiso 0.5 1 calc R U P D 1
C39 C 0.6199(4) 0.8449(7) 0.4956(4) 0.0794(16) Uani 0.5 1 d G . P D 1
H39 H 0.6047 0.8787 0.4896 0.095 Uiso 0.5 1 calc R U P D 1
C40 C 0.6528(4) 0.8513(6) 0.4859(4) 0.0794(16) Uani 0.5 1 d G . P D 1
H40 H 0.6601 0.8894 0.4734 0.095 Uiso 0.5 1 calc R U P D 1
C41 C 0.6750(3) 0.8019(8) 0.4947(4) 0.0794(16) Uani 0.5 1 d G . P D 1
H41 H 0.6975 0.8063 0.4881 0.095 Uiso 0.5 1 calc R U P D 1
C42 C 0.6879(9) 0.6910(15) 0.5207(8) 0.114(9) Uani 0.5 1 d . . P D 1
H42A H 0.6976 0.6968 0.5449 0.172 Uiso 0.5 1 calc R U P D 1
H42B H 0.7053 0.6910 0.5023 0.172 Uiso 0.5 1 calc R U P D 1
H42C H 0.6760 0.6491 0.5198 0.172 Uiso 0.5 1 calc R U P D 1
C43 C 0.5352(4) 0.7304(7) 0.4045(4) 0.0794(16) Uani 0.5 1 d DG . P E 1
C44 C 0.5033(4) 0.7315(6) 0.3909(4) 0.0794(16) Uani 0.5 1 d G . P E 1
H44 H 0.4957 0.6968 0.3757 0.095 Uiso 0.5 1 calc R U P E 1
C45 C 0.4824(3) 0.7832(8) 0.3995(4) 0.0794(16) Uani 0.5 1 d G . P E 1
H45 H 0.4606 0.7839 0.3903 0.095 Uiso 0.5 1 calc R U P E 1
C46 C 0.4934(4) 0.8339(6) 0.4218(4) 0.0794(16) Uani 0.5 1 d G . P E 1
H46 H 0.4792 0.8693 0.4277 0.095 Uiso 0.5 1 calc R U P E 1
C47 C 0.5253(4) 0.8329(6) 0.4353(4) 0.0794(16) Uani 0.5 1 d G . P E 1
H47 H 0.5329 0.8675 0.4505 0.095 Uiso 0.5 1 calc R U P E 1
C48 C 0.5462(3) 0.7811(8) 0.4267(4) 0.0794(16) Uani 0.5 1 d G . P E 1
H48 H 0.5680 0.7804 0.4359 0.095 Uiso 0.5 1 calc R U P E 1
C49 C 0.5575(4) 0.6781(8) 0.3939(4) 0.053(5) Uani 0.5 1 d D . P E 1
H49A H 0.5474 0.6355 0.3993 0.080 Uiso 0.5 1 calc R U P E 1
H49B H 0.5781 0.6824 0.4074 0.080 Uiso 0.5 1 calc R U P E 1
H49C H 0.5620 0.6810 0.3677 0.080 Uiso 0.5 1 calc R U P E 1
C50 C 0.5386(4) 1.0093(6) 0.5448(4) 0.0794(16) Uani 0.5 1 d G . P F -2
C51 C 0.5166(3) 0.9587(8) 0.5375(4) 0.0794(16) Uani 0.5 1 d G . P F -2
H51 H 0.4936 0.9670 0.5374 0.095 Uiso 0.5 1 calc R U P F -2
C52 C 0.5283(4) 0.8959(7) 0.5303(4) 0.0794(16) Uani 0.5 1 d G . P F -2
H52 H 0.5133 0.8612 0.5253 0.095 Uiso 0.5 1 calc R U P F -2
C53 C 0.5620(4) 0.8837(6) 0.5304(4) 0.0794(16) Uani 0.5 1 d G . P F -2
H53 H 0.5700 0.8408 0.5255 0.095 Uiso 0.5 1 calc R U P F -2
C54 C 0.5839(3) 0.9344(8) 0.5378(4) 0.0794(16) Uani 0.5 1 d G . P F -2
H54 H 0.6069 0.9261 0.5378 0.095 Uiso 0.5 1 calc R U P F -2
C55 C 0.5722(4) 0.9972(7) 0.5449(4) 0.0794(16) Uani 0.5 1 d G . P F -2
H55 H 0.5872 1.0318 0.5499 0.095 Uiso 0.5 1 calc R U P F -2
C56 C 0.5249(7) 1.0779(12) 0.5528(6) 0.0794(16) Uani 0.5 1 d . . P F -2
H56A H 0.5414 1.1035 0.5661 0.119 Uiso 0.5 1 calc R U P F -2
H56B H 0.5050 1.0740 0.5676 0.119 Uiso 0.5 1 calc R U P F -2
H56C H 0.5197 1.1000 0.5298 0.119 Uiso 0.5 1 calc R U P F -2
C57 C 0.5256(4) 1.0354(6) 0.5082(4) 0.0794(16) Uani 0.5 1 d G . P G -3
C58 C 0.5573(4) 1.0289(7) 0.5219(4) 0.0794(16) Uani 0.5 1 d G . P G -3
H58 H 0.5731 1.0624 0.5177 0.095 Uiso 0.5 1 calc R U P G -3
C59 C 0.5658(3) 0.9736(8) 0.5419(4) 0.0794(16) Uani 0.5 1 d G . P G -3
H59 H 0.5875 0.9692 0.5513 0.095 Uiso 0.5 1 calc R U P G -3
C60 C 0.5427(4) 0.9246(7) 0.5482(4) 0.0794(16) Uani 0.5 1 d G . P G -3
H60 H 0.5485 0.8868 0.5619 0.095 Uiso 0.5 1 calc R U P G -3
C61 C 0.5110(4) 0.9310(7) 0.5345(4) 0.0794(16) Uani 0.5 1 d G . P G -3
H61 H 0.4952 0.8976 0.5387 0.095 Uiso 0.5 1 calc R U P G -3
C62 C 0.5025(3) 0.9864(8) 0.5145(4) 0.0794(16) Uani 0.5 1 d G . P G -3
H62 H 0.4808 0.9908 0.5051 0.095 Uiso 0.5 1 calc R U P G -3
C63 C 0.5155(9) 1.0921(15) 0.4839(8) 0.114(9) Uani 0.5 1 d . . P G -3
H63A H 0.4926 1.1038 0.4889 0.172 Uiso 0.5 1 calc R U P G -3
H63B H 0.5178 1.0791 0.4583 0.172 Uiso 0.5 1 calc R U P G -3
H63C H 0.5297 1.1300 0.4888 0.172 Uiso 0.5 1 calc R U P G -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1M 2.661(5) . ?
Ba1 O1P 2.739(5) . ?
Ba1 O1N 2.768(5) . ?
Ba1 O2M 2.798(5) . ?
Ba1 Cl1 3.0674(18) . ?
Ba1 Cl2 3.0897(17) 4_655 ?
Ba1 Cl2 3.1250(17) . ?
Ba1 Cl3 3.2269(19) . ?
Ba1 C1M 3.438(7) . ?
Ba1 Zr1 3.6093(8) . ?
Ba2 O1Q 2.681(5) . ?
Ba2 O2Q 2.754(5) . ?
Ba2 O1T 2.767(5) . ?
Ba2 O1R 2.776(5) . ?
Ba2 Cl2 3.1084(18) . ?
Ba2 Cl1 3.1551(17) 4_655 ?
Ba2 Cl1 3.1582(18) . ?
Ba2 Cl3 3.2384(18) . ?
Ba2 Zr2 3.6239(9) . ?
Ba3 O1S 2.698(5) . ?
Ba3 O1T 2.735(5) . ?
Ba3 O2R 2.745(5) . ?
Ba3 O1R 2.747(5) . ?
Ba3 O2T1 2.758(12) . ?
Ba3 O2T2 2.775(18) . ?
Ba3 O2S 2.819(5) . ?
Ba3 Cl4B 2.97(2) . ?
Ba3 Cl4A 3.103(2) . ?
Ba3 Cl3 3.165(2) . ?
Ba3 Zr2 3.6280(9) . ?
Ba4 O1P 2.693(5) . ?
Ba4 O1O 2.711(5) . ?
Ba4 O1N 2.760(5) . ?
Ba4 O2N 2.762(6) . ?
Ba4 O2P 2.779(6) . ?
Ba4 O2O 2.794(6) . ?
Ba4 Cl4A 3.066(2) . ?
Ba4 Cl4B 3.13(2) . ?
Ba4 Cl3 3.148(2) . ?
Ba4 Zr1 3.6295(9) . ?
Zr1 O2 2.007(5) . ?
Zr1 O1 2.015(5) . ?
Zr1 O1M 2.072(5) . ?
Zr1 O1O 2.084(5) . ?
Zr1 O1P 2.163(5) . ?
Zr1 O1N 2.178(5) . ?
Zr2 O3 2.006(5) . ?
Zr2 O4 2.008(5) . ?
Zr2 O1Q 2.080(5) . ?
Zr2 O1S 2.099(5) . ?
Zr2 O1R 2.147(5) . ?
Zr2 O1T 2.167(5) . ?
Cl1 Ba2 3.1551(17) 4_655 ?
Cl2 Ba1 3.0897(17) 4_655 ?
O1 Si1 1.599(5) . ?
Si1 C1A 1.870(8) . ?
Si1 C1B 1.878(8) . ?
Si1 C1C 1.885(7) . ?
C1A C6A 1.386(11) . ?
C1A C2A 1.401(11) . ?
C2A C3A 1.368(12) . ?
C3A C4A 1.381(14) . ?
C4A C5A 1.378(13) . ?
C5A C6A 1.390(12) . ?
C1B C6B 1.400(10) . ?
C1B C2B 1.407(11) . ?
C2B C3B 1.375(12) . ?
C3B C4B 1.382(13) . ?
C4B C5B 1.369(13) . ?
C5B C6B 1.374(12) . ?
C1C C6C 1.389(10) . ?
C1C C2C 1.392(11) . ?
C2C C3C 1.392(11) . ?
C3C C4C 1.373(12) . ?
C4C C5C 1.379(12) . ?
C5C C6C 1.388(11) . ?
O2 Si2 1.606(5) . ?
Si2 C1E2 1.83(2) . ?
Si2 C1F 1.866(8) . ?
Si2 C1D 1.883(9) . ?
Si2 C1E1 1.902(14) . ?
C1D C6D 1.389(11) . ?
C1D C2D 1.398(11) . ?
C2D C3D 1.383(12) . ?
C3D C4D 1.404(13) . ?
C4D C5D 1.380(14) . ?
C5D C6D 1.376(13) . ?
C1E1 C2E1 1.3900 . ?
C1E1 C6E1 1.3900 . ?
C2E1 C3E1 1.3900 . ?
C3E1 C4E1 1.3900 . ?
C4E1 C5E1 1.3900 . ?
C5E1 C6E1 1.3900 . ?
C1E2 C6E2 1.41(2) . ?
C1E2 C2E2 1.42(2) . ?
C2E2 C3E2 1.41(2) . ?
C3E2 C4E2 1.36(2) . ?
C4E2 C5E2 1.35(2) . ?
C5E2 C6E2 1.40(2) . ?
C1F C6F 1.399(12) . ?
C1F C2F 1.414(12) . ?
C2F C3F 1.405(12) . ?
C3F C4F 1.357(14) . ?
C4F C5F 1.394(14) . ?
C5F C6F 1.386(13) . ?
O3 Si3 1.613(5) . ?
Si3 C1G 1.871(9) . ?
Si3 C1H 1.873(9) . ?
Si3 C1I 1.874(8) . ?
C1G C6G 1.395(13) . ?
C1G C2G 1.414(13) . ?
C2G C3G 1.382(14) . ?
C3G C4G 1.393(18) . ?
C4G C5G 1.331(19) . ?
C5G C6G 1.381(15) . ?
C1H C6H 1.391(12) . ?
C1H C2H 1.401(12) . ?
C2H C3H 1.371(14) . ?
C3H C4H 1.388(16) . ?
C4H C5H 1.371(15) . ?
C5H C6H 1.401(12) . ?
C1I C2I 1.387(12) . ?
C1I C6I 1.404(12) . ?
C2I C3I 1.387(13) . ?
C3I C4I 1.384(14) . ?
C4I C5I 1.369(14) . ?
C5I C6I 1.377(12) . ?
O4 Si4 1.608(5) . ?
Si4 C1K 1.876(8) . ?
Si4 C1J 1.878(8) . ?
Si4 C1L 1.881(8) . ?
C1J C6J 1.379(11) . ?
C1J C2J 1.407(11) . ?
C2J C3J 1.393(11) . ?
C3J C4J 1.399(13) . ?
C4J C5J 1.359(13) . ?
C5J C6J 1.388(11) . ?
C1K C2K 1.392(12) . ?
C1K C6K 1.401(11) . ?
C2K C3K 1.378(12) . ?
C3K C4K 1.388(13) . ?
C4K C5K 1.377(12) . ?
C5K C6K 1.387(11) . ?
C1L C2L 1.384(12) . ?
C1L C6L 1.410(11) . ?
C2L C3L 1.405(13) . ?
C3L C4L 1.382(15) . ?
C4L C5L 1.370(15) . ?
C5L C6L 1.374(12) . ?
O1M C1M 1.416(8) . ?
C1M C2M 1.481(11) . ?
C2M O2M 1.444(9) . ?
O2M C3M 1.418(9) . ?
O1N C1N 1.412(8) . ?
C1N C2N 1.516(11) . ?
C2N O2N 1.427(11) . ?
O2N C3N 1.426(11) . ?
O1O C1O 1.391(9) . ?
C1O C2O 1.494(12) . ?
C2O O2O 1.427(10) . ?
O2O C3O 1.413(11) . ?
O1P C1P 1.433(8) . ?
C1P C2P 1.505(11) . ?
C2P O2P 1.441(10) . ?
O2P C3P 1.440(12) . ?
O1Q C1Q 1.407(9) . ?
C1Q C2Q 1.504(11) . ?
C2Q O2Q 1.424(9) . ?
O2Q C3Q 1.411(10) . ?
O1R C1R 1.418(8) . ?
C1R C2R 1.506(10) . ?
C2R O2R 1.419(9) . ?
O2R C3R 1.422(10) . ?
O1S C1S 1.403(9) . ?
C1S C2S 1.485(11) . ?
C2S O2S 1.429(9) . ?
O2S C3S 1.437(10) . ?
O1T C1T 1.422(9) . ?
C1T C2T2 1.499(15) . ?
C1T C2T1 1.509(13) . ?
C2T1 O2T1 1.459(14) . ?
O2T1 C3T1 1.476(14) . ?
C2T2 O2T2 1.486(17) . ?
O2T2 C3T2 1.411(17) . ?
C1 C2 1.368(15) . ?
C1 C6 1.379(16) . ?
C1 C7 1.462(17) . ?
C2 C3 1.371(18) . ?
C3 C4 1.416(18) . ?
C4 C5 1.396(19) . ?
C5 C6 1.356(18) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C14 1.491(9) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C21 1.450(16) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 C28 1.470(9) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C35 1.479(9) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 C42 1.50(3) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 C49 1.453(9) . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 C56 1.53(3) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 C63 1.52(3) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?

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
_geom_angle_publ_flag
O1M Ba1 O1P 61.17(14) . . ?
O1M Ba1 O1N 65.79(14) . . ?
O1P Ba1 O1N 55.69(14) . . ?
O1M Ba1 O2M 62.62(15) . . ?
O1P Ba1 O2M 119.37(14) . . ?
O1N Ba1 O2M 82.03(15) . . ?
O1M Ba1 Cl1 138.37(11) . . ?
O1P Ba1 Cl1 156.67(10) . . ?
O1N Ba1 Cl1 114.76(11) . . ?
O2M Ba1 Cl1 76.02(11) . . ?
O1M Ba1 Cl2 84.41(10) . 4_655 ?
O1P Ba1 Cl2 116.61(10) . 4_655 ?
O1N Ba1 Cl2 149.36(11) . 4_655 ?
O2M Ba1 Cl2 77.79(12) . 4_655 ?
Cl1 Ba1 Cl2 82.44(4) . 4_655 ?
O1M Ba1 Cl2 124.60(11) . . ?
O1P Ba1 Cl2 85.92(10) . . ?
O1N Ba1 Cl2 130.87(10) . . ?
O2M Ba1 Cl2 147.09(11) . . ?
Cl1 Ba1 Cl2 87.89(4) . . ?
Cl2 Ba1 Cl2 71.67(5) 4_655 . ?
O1M Ba1 Cl3 136.45(10) . . ?
O1P Ba1 Cl3 82.22(11) . . ?
O1N Ba1 Cl3 74.53(11) . . ?
O2M Ba1 Cl3 129.54(12) . . ?
Cl1 Ba1 Cl3 74.50(5) . . ?
Cl2 Ba1 Cl3 136.01(5) 4_655 . ?
Cl2 Ba1 Cl3 70.55(5) . . ?
O1M Ba1 C1M 22.57(15) . . ?
O1P Ba1 C1M 83.69(16) . . ?
O1N Ba1 C1M 78.71(16) . . ?
O2M Ba1 C1M 43.47(17) . . ?
Cl1 Ba1 C1M 116.86(13) . . ?
Cl2 Ba1 C1M 70.76(13) 4_655 . ?
Cl2 Ba1 C1M 130.89(14) . . ?
Cl3 Ba1 C1M 153.22(13) . . ?
O1M Ba1 Zr1 34.58(10) . . ?
O1P Ba1 Zr1 36.71(10) . . ?
O1N Ba1 Zr1 37.07(10) . . ?
O2M Ba1 Zr1 83.06(10) . . ?
Cl1 Ba1 Zr1 147.89(4) . . ?
Cl2 Ba1 Zr1 116.80(4) 4_655 . ?
Cl2 Ba1 Zr1 121.60(4) . . ?
Cl3 Ba1 Zr1 101.87(4) . . ?
C1M Ba1 Zr1 54.97(12) . . ?
O1M Ba1 Ba4 89.02(10) . . ?
O1P Ba1 Ba4 38.93(10) . . ?
O1N Ba1 Ba4 40.45(10) . . ?
O2M Ba1 Ba4 122.41(11) . . ?
Cl1 Ba1 Ba4 118.80(3) . . ?
Cl2 Ba1 Ba4 152.34(3) 4_655 . ?
Cl2 Ba1 Ba4 90.49(3) . . ?
Cl3 Ba1 Ba4 47.96(3) . . ?
C1M Ba1 Ba4 109.52(12) . . ?
Zr1 Ba1 Ba4 54.738(15) . . ?
O1M Ba1 Ba2 170.19(10) . . ?
O1P Ba1 Ba2 116.33(10) . . ?
O1N Ba1 Ba2 121.60(10) . . ?
O2M Ba1 Ba2 122.82(11) . . ?
Cl1 Ba1 Ba2 47.00(3) . . ?
Cl2 Ba1 Ba2 88.85(3) 4_655 . ?
Cl2 Ba1 Ba2 46.04(3) . . ?
Cl3 Ba1 Ba2 48.25(3) . . ?
C1M Ba1 Ba2 156.78(12) . . ?
Zr1 Ba1 Ba2 148.156(16) . . ?
Ba4 Ba1 Ba2 93.700(14) . . ?
O1Q Ba2 O2Q 63.01(16) . . ?
O1Q Ba2 O1T 62.26(15) . . ?
O2Q Ba2 O1T 120.80(15) . . ?
O1Q Ba2 O1R 64.31(14) . . ?
O2Q Ba2 O1R 82.37(15) . . ?
O1T Ba2 O1R 54.75(14) . . ?
O1Q Ba2 Cl2 125.53(11) . . ?
O2Q Ba2 Cl2 155.58(12) . . ?
O1T Ba2 Cl2 79.12(11) . . ?
O1R Ba2 Cl2 122.03(10) . . ?
O1Q Ba2 Cl1 88.06(11) . 4_655 ?
O2Q Ba2 Cl1 76.61(12) . 4_655 ?
O1T Ba2 Cl1 121.56(11) . 4_655 ?
O1R Ba2 Cl1 150.89(10) . 4_655 ?
Cl2 Ba2 Cl1 80.74(4) . 4_655 ?
O1Q Ba2 Cl1 141.10(11) . . ?
O2Q Ba2 Cl1 78.91(12) . . ?
O1T Ba2 Cl1 155.31(11) . . ?
O1R Ba2 Cl1 120.47(10) . . ?
Cl2 Ba2 Cl1 86.59(4) . . ?
Cl1 Ba2 Cl1 75.05(5) 4_655 . ?
O1Q Ba2 Cl3 133.67(11) . . ?
O2Q Ba2 Cl3 122.36(12) . . ?
O1T Ba2 Cl3 83.09(11) . . ?
O1R Ba2 Cl3 70.82(10) . . ?
Cl2 Ba2 Cl3 70.60(5) . . ?
Cl1 Ba2 Cl3 137.92(5) 4_655 . ?
Cl1 Ba2 Cl3 73.15(5) . . ?
O1Q Ba2 Zr2 34.60(10) . . ?
O2Q Ba2 Zr2 84.40(11) . . ?
O1T Ba2 Zr2 36.63(10) . . ?
O1R Ba2 Zr2 36.24(10) . . ?
Cl2 Ba2 Zr2 115.39(3) . . ?
Cl1 Ba2 Zr2 120.58(3) 4_655 . ?
Cl1 Ba2 Zr2 153.74(3) . . ?
Cl3 Ba2 Zr2 99.68(4) . . ?
O1Q Ba2 Ba3 88.52(10) . . ?
O2Q Ba2 Ba3 121.25(11) . . ?
O1T Ba2 Ba3 38.87(11) . . ?
O1R Ba2 Ba3 39.16(10) . . ?
Cl2 Ba2 Ba3 83.02(3) . . ?
Cl1 Ba2 Ba3 157.26(3) 4_655 . ?
Cl1 Ba2 Ba3 119.80(3) . . ?
Cl3 Ba2 Ba3 47.48(4) . . ?
Zr2 Ba2 Ba3 54.000(15) . . ?
O1Q Ba2 Ba1 171.88(11) . . ?
O2Q Ba2 Ba1 124.05(11) . . ?
O1T Ba2 Ba1 112.57(10) . . ?
O1R Ba2 Ba1 118.73(10) . . ?
Cl2 Ba2 Ba1 46.36(3) . . ?
Cl1 Ba2 Ba1 89.91(3) 4_655 . ?
Cl1 Ba2 Ba1 45.27(3) . . ?
Cl3 Ba2 Ba1 48.02(3) . . ?
Zr2 Ba2 Ba1 143.949(17) . . ?
Ba3 Ba2 Ba1 90.325(14) . . ?
O1Q Ba2 Ba1 106.09(11) . 4_655 ?
O2Q Ba2 Ba1 117.15(11) . 4_655 ?
O1T Ba2 Ba1 98.10(10) . 4_655 ?
O1R Ba2 Ba1 152.84(10) . 4_655 ?
Cl2 Ba2 Ba1 40.84(3) . 4_655 ?
Cl1 Ba2 Ba1 40.55(3) 4_655 4_655 ?
Cl1 Ba2 Ba1 83.53(3) . 4_655 ?
Cl3 Ba2 Ba1 108.55(4) . 4_655 ?
Zr2 Ba2 Ba1 122.351(16) . 4_655 ?
Ba3 Ba2 Ba1 119.880(14) . 4_655 ?
Ba1 Ba2 Ba1 67.662(13) . 4_655 ?
O1S Ba3 O1T 64.54(15) . . ?
O1S Ba3 O2R 80.92(16) . . ?
O1T Ba3 O2R 116.93(15) . . ?
O1S Ba3 O1R 62.02(15) . . ?
O1T Ba3 O1R 55.42(14) . . ?
O2R Ba3 O1R 62.01(15) . . ?
O1S Ba3 O2T1 84.4(2) . . ?
O1T Ba3 O2T1 63.0(2) . . ?
O2R Ba3 O2T1 163.1(2) . . ?
O1R Ba3 O2T1 117.6(2) . . ?
O1S Ba3 O2T2 91.8(3) . . ?
O1T Ba3 O2T2 63.1(4) . . ?
O2R Ba3 O2T2 171.4(3) . . ?
O1R Ba3 O2T2 118.5(3) . . ?
O1S Ba3 O2S 61.05(15) . . ?
O1T Ba3 O2S 113.84(15) . . ?
O2R Ba3 O2S 88.61(17) . . ?
O1R Ba3 O2S 118.79(15) . . ?
O2T1 Ba3 O2S 76.9(2) . . ?
O2T2 Ba3 O2S 83.8(3) . . ?
O1S Ba3 Cl4B 139.7(4) . . ?
O1T Ba3 Cl4B 80.7(4) . . ?
O2R Ba3 Cl4B 135.7(5) . . ?
O1R Ba3 Cl4B 114.5(4) . . ?
O2T2 Ba3 Cl4B 52.7(5) . . ?
O2S Ba3 Cl4B 122.8(5) . . ?
O1S Ba3 Cl4A 141.45(11) . . ?
O1T Ba3 Cl4A 148.68(11) . . ?
O2R Ba3 Cl4A 89.28(12) . . ?
O1R Ba3 Cl4A 142.21(11) . . ?
O2T1 Ba3 Cl4A 97.1(2) . . ?
O2S Ba3 Cl4A 81.66(11) . . ?
O1S Ba3 Cl3 133.88(11) . . ?
O1T Ba3 Cl3 85.01(11) . . ?
O2R Ba3 Cl3 83.66(13) . . ?
O1R Ba3 Cl3 72.33(10) . . ?
O2T1 Ba3 Cl3 112.8(2) . . ?
O2T2 Ba3 Cl3 104.8(3) . . ?
O2S Ba3 Cl3 161.10(11) . . ?
Cl4B Ba3 Cl3 56.3(5) . . ?
Cl4A Ba3 Cl3 81.03(5) . . ?
O1S Ba3 Zr2 35.01(11) . . ?
O1T Ba3 Zr2 36.52(10) . . ?
O2R Ba3 Zr2 86.20(11) . . ?
O1R Ba3 Zr2 36.14(10) . . ?
O2T1 Ba3 Zr2 86.6(2) . . ?
O2T2 Ba3 Zr2 90.5(3) . . ?
O2S Ba3 Zr2 95.64(11) . . ?
Cl4B Ba3 Zr2 116.9(4) . . ?
Cl4A Ba3 Zr2 174.79(4) . . ?
Cl3 Ba3 Zr2 101.01(4) . . ?
O1S Ba3 Ba2 88.87(11) . . ?
O1T Ba3 Ba2 39.42(11) . . ?
O2R Ba3 Ba2 93.33(11) . . ?
O1R Ba3 Ba2 39.66(10) . . ?
O2T1 Ba3 Ba2 94.7(2) . . ?
O2T2 Ba3 Ba2 91.1(3) . . ?
O2S Ba3 Ba2 149.18(11) . . ?
Cl4B Ba3 Ba2 75.2(4) . . ?
Cl4A Ba3 Ba2 129.08(4) . . ?
Cl3 Ba3 Ba2 48.95(3) . . ?
Zr2 Ba3 Ba2 53.911(15) . . ?
O1P Ba4 O1O 64.99(15) . . ?
O1P Ba4 O1N 56.28(14) . . ?
O1O Ba4 O1N 60.80(15) . . ?
O1P Ba4 O2N 118.70(16) . . ?
O1O Ba4 O2N 92.07(18) . . ?
O1N Ba4 O2N 62.83(15) . . ?
O1P Ba4 O2P 62.27(16) . . ?
O1O Ba4 O2P 88.24(18) . . ?
O1N Ba4 O2P 118.12(16) . . ?
O2N Ba4 O2P 179.02(18) . . ?
O1P Ba4 O2O 118.82(16) . . ?
O1O Ba4 O2O 60.35(15) . . ?
O1N Ba4 O2O 112.25(15) . . ?
O2N Ba4 O2O 89.06(19) . . ?
O2P Ba4 O2O 90.29(18) . . ?
O1P Ba4 Cl4A 137.54(11) . . ?
O1O Ba4 Cl4A 142.10(11) . . ?
O1N Ba4 Cl4A 152.57(11) . . ?
O2N Ba4 Cl4A 96.03(13) . . ?
O2P Ba4 Cl4A 83.16(13) . . ?
O2O Ba4 Cl4A 82.78(12) . . ?
O1P Ba4 Cl4B 72.5(4) . . ?
O1O Ba4 Cl4B 132.3(4) . . ?
O1N Ba4 Cl4B 111.2(4) . . ?
O2N Ba4 Cl4B 128.0(5) . . ?
O2P Ba4 Cl4B 52.1(5) . . ?
O2O Ba4 Cl4B 132.5(4) . . ?
O1P Ba4 Cl3 84.46(11) . . ?
O1O Ba4 Cl3 135.82(11) . . ?
O1N Ba4 Cl3 75.95(11) . . ?
O2N Ba4 Cl3 74.79(15) . . ?
O2P Ba4 Cl3 105.61(15) . . ?
O2O Ba4 Cl3 156.34(13) . . ?
Cl4A Ba4 Cl3 81.88(5) . . ?
Cl4B Ba4 Cl3 55.0(5) . . ?
O1P Ba4 Zr1 36.33(10) . . ?
O1O Ba4 Zr1 34.70(10) . . ?
O1N Ba4 Zr1 36.79(10) . . ?
O2N Ba4 Zr1 93.69(12) . . ?
O2P Ba4 Zr1 87.10(13) . . ?
O2O Ba4 Zr1 95.04(12) . . ?
Cl4A Ba4 Zr1 170.00(5) . . ?
Cl4B Ba4 Zr1 108.7(4) . . ?
Cl3 Ba4 Zr1 103.02(4) . . ?
O1P Ba4 Ba1 39.73(10) . . ?
O1O Ba4 Ba1 88.79(10) . . ?
O1N Ba4 Ba1 40.58(10) . . ?
O2N Ba4 Ba1 87.97(13) . . ?
O2P Ba4 Ba1 92.96(13) . . ?
O2O Ba4 Ba1 148.86(12) . . ?
Cl4A Ba4 Ba1 128.35(4) . . ?
Cl4B Ba4 Ba1 70.6(4) . . ?
Cl3 Ba4 Ba1 49.58(3) . . ?
Zr1 Ba4 Ba1 54.288(14) . . ?
O1P Ba4 Ba3 107.37(10) . . ?
O1O Ba4 Ba3 171.58(11) . . ?
O1N Ba4 Ba3 118.78(10) . . ?
O2N Ba4 Ba3 94.96(14) . . ?
O2P Ba4 Ba3 84.81(14) . . ?
O2O Ba4 Ba3 124.31(12) . . ?
Cl4A Ba4 Ba3 41.53(4) . . ?
Cl4B Ba4 Ba3 39.3(4) . . ?
Cl3 Ba4 Ba3 42.83(4) . . ?
Zr1 Ba4 Ba3 139.752(17) . . ?
Ba1 Ba4 Ba3 86.828(14) . . ?
O2 Zr1 O1 99.9(2) . . ?
O2 Zr1 O1M 96.1(2) . . ?
O1 Zr1 O1M 93.07(19) . . ?
O2 Zr1 O1O 92.7(2) . . ?
O1 Zr1 O1O 97.3(2) . . ?
O1M Zr1 O1O 165.04(19) . . ?
O2 Zr1 O1P 95.8(2) . . ?
O1 Zr1 O1P 163.80(19) . . ?
O1M Zr1 O1P 80.90(18) . . ?
O1O Zr1 O1P 86.24(19) . . ?
O2 Zr1 O1N 167.1(2) . . ?
O1 Zr1 O1N 92.17(19) . . ?
O1M Zr1 O1N 87.85(18) . . ?
O1O Zr1 O1N 81.00(19) . . ?
O1P Zr1 O1N 72.68(18) . . ?
O2 Zr1 Ba1 126.26(15) . . ?
O1 Zr1 Ba1 116.41(14) . . ?
O1M Zr1 Ba1 46.79(13) . . ?
O1O Zr1 Ba1 118.43(14) . . ?
O1P Zr1 Ba1 49.21(13) . . ?
O1N Zr1 Ba1 49.98(12) . . ?
O2 Zr1 Ba4 118.46(15) . . ?
O1 Zr1 Ba4 125.71(14) . . ?
O1M Zr1 Ba4 117.26(13) . . ?
O1O Zr1 Ba4 47.78(14) . . ?
O1P Zr1 Ba4 47.54(13) . . ?
O1N Zr1 Ba4 49.36(13) . . ?
Ba1 Zr1 Ba4 70.974(16) . . ?
O3 Zr2 O4 99.3(2) . . ?
O3 Zr2 O1Q 94.2(2) . . ?
O4 Zr2 O1Q 95.7(2) . . ?
O3 Zr2 O1S 94.9(2) . . ?
O4 Zr2 O1S 92.6(2) . . ?
O1Q Zr2 O1S 166.52(19) . . ?
O3 Zr2 O1R 93.6(2) . . ?
O4 Zr2 O1R 166.6(2) . . ?
O1Q Zr2 O1R 86.83(19) . . ?
O1S Zr2 O1R 82.67(19) . . ?
O3 Zr2 O1T 165.8(2) . . ?
O4 Zr2 O1T 94.8(2) . . ?
O1Q Zr2 O1T 83.12(19) . . ?
O1S Zr2 O1T 85.65(19) . . ?
O1R Zr2 O1T 72.43(19) . . ?
O3 Zr2 Ba2 119.36(15) . . ?
O4 Zr2 Ba2 124.41(15) . . ?
O1Q Zr2 Ba2 47.06(13) . . ?
O1S Zr2 Ba2 119.50(14) . . ?
O1R Zr2 Ba2 49.84(12) . . ?
O1T Zr2 Ba2 49.65(14) . . ?
O3 Zr2 Ba3 123.13(15) . . ?
O4 Zr2 Ba3 119.43(15) . . ?
O1Q Zr2 Ba3 119.02(13) . . ?
O1S Zr2 Ba3 47.50(14) . . ?
O1R Zr2 Ba3 48.97(13) . . ?
O1T Zr2 Ba3 48.69(14) . . ?
Ba2 Zr2 Ba3 72.089(16) . . ?
Ba1 Cl1 Ba2 97.49(5) . 4_655 ?
Ba1 Cl1 Ba2 87.73(4) . . ?
Ba2 Cl1 Ba2 104.40(5) 4_655 . ?
Ba1 Cl2 Ba2 98.02(5) 4_655 . ?
Ba1 Cl2 Ba1 107.63(5) 4_655 . ?
Ba2 Cl2 Ba1 87.61(4) . . ?
Ba4 Cl3 Ba3 94.62(6) . . ?
Ba4 Cl3 Ba1 82.47(5) . . ?
Ba3 Cl3 Ba1 144.37(7) . . ?
Ba4 Cl3 Ba2 153.32(7) . . ?
Ba3 Cl3 Ba2 83.57(5) . . ?
Ba1 Cl3 Ba2 83.73(4) . . ?
Ba4 Cl4A Ba3 97.54(5) . . ?
Ba3 Cl4B Ba4 98.8(7) . . ?
Si1 O1 Zr1 171.1(3) . . ?
O1 Si1 C1A 109.0(3) . . ?
O1 Si1 C1B 110.7(3) . . ?
C1A Si1 C1B 108.9(4) . . ?
O1 Si1 C1C 107.6(3) . . ?
C1A Si1 C1C 111.3(3) . . ?
C1B Si1 C1C 109.4(3) . . ?
C6A C1A C2A 117.3(7) . . ?
C6A C1A Si1 123.4(6) . . ?
C2A C1A Si1 119.3(6) . . ?
C3A C2A C1A 121.4(8) . . ?
C2A C3A C4A 120.5(9) . . ?
C5A C4A C3A 119.4(8) . . ?
C4A C5A C6A 120.1(9) . . ?
C1A C6A C5A 121.3(8) . . ?
C6B C1B C2B 116.7(7) . . ?
C6B C1B Si1 121.7(6) . . ?
C2B C1B Si1 121.5(6) . . ?
C3B C2B C1B 122.0(8) . . ?
C2B C3B C4B 119.1(8) . . ?
C5B C4B C3B 120.4(8) . . ?
C4B C5B C6B 120.5(8) . . ?
C5B C6B C1B 121.2(8) . . ?
C6C C1C C2C 117.8(7) . . ?
C6C C1C Si1 123.6(6) . . ?
C2C C1C Si1 118.6(5) . . ?
C1C C2C C3C 121.2(7) . . ?
C4C C3C C2C 120.1(8) . . ?
C3C C4C C5C 119.5(7) . . ?
C4C C5C C6C 120.5(7) . . ?
C5C C6C C1C 120.9(7) . . ?
Si2 O2 Zr1 171.9(3) . . ?
O2 Si2 C1E2 110.7(10) . . ?
O2 Si2 C1F 110.3(3) . . ?
C1E2 Si2 C1F 107.5(12) . . ?
O2 Si2 C1D 109.1(3) . . ?
C1E2 Si2 C1D 110.8(13) . . ?
C1F Si2 C1D 108.4(4) . . ?
O2 Si2 C1E1 110.2(8) . . ?
C1F Si2 C1E1 104.9(10) . . ?
C1D Si2 C1E1 113.8(10) . . ?
C6D C1D C2D 117.8(8) . . ?
C6D C1D Si2 122.1(7) . . ?
C2D C1D Si2 120.0(6) . . ?
C3D C2D C1D 121.2(8) . . ?
C2D C3D C4D 119.7(9) . . ?
C5D C4D C3D 119.2(9) . . ?
C6D C5D C4D 120.4(9) . . ?
C5D C6D C1D 121.6(9) . . ?
C2E1 C1E1 C6E1 120.0 . . ?
C2E1 C1E1 Si2 120.7(12) . . ?
C6E1 C1E1 Si2 118.9(12) . . ?
C3E1 C2E1 C1E1 120.0 . . ?
C4E1 C3E1 C2E1 120.0 . . ?
C5E1 C4E1 C3E1 120.0 . . ?
C4E1 C5E1 C6E1 120.0 . . ?
C5E1 C6E1 C1E1 120.0 . . ?
C6E2 C1E2 C2E2 114.9(15) . . ?
C6E2 C1E2 Si2 124.1(18) . . ?
C2E2 C1E2 Si2 121.0(17) . . ?
C3E2 C2E2 C1E2 121.4(15) . . ?
C4E2 C3E2 C2E2 120.2(16) . . ?
C5E2 C4E2 C3E2 120.5(16) . . ?
C4E2 C5E2 C6E2 120.2(16) . . ?
C5E2 C6E2 C1E2 122.6(16) . . ?
C6F C1F C2F 116.9(8) . . ?
C6F C1F Si2 120.8(6) . . ?
C2F C1F Si2 122.2(6) . . ?
C3F C2F C1F 120.6(9) . . ?
C4F C3F C2F 120.6(9) . . ?
C3F C4F C5F 120.3(9) . . ?
C6F C5F C4F 119.6(9) . . ?
C5F C6F C1F 122.1(9) . . ?
Si3 O3 Zr2 176.1(4) . . ?
O3 Si3 C1G 110.9(3) . . ?
O3 Si3 C1H 111.3(3) . . ?
C1G Si3 C1H 108.9(4) . . ?
O3 Si3 C1I 110.1(3) . . ?
C1G Si3 C1I 109.0(4) . . ?
C1H Si3 C1I 106.5(4) . . ?
C6G C1G C2G 118.3(9) . . ?
C6G C1G Si3 121.6(8) . . ?
C2G C1G Si3 120.0(7) . . ?
C3G C2G C1G 119.1(10) . . ?
C2G C3G C4G 120.0(12) . . ?
C5G C4G C3G 121.6(11) . . ?
C4G C5G C6G 119.8(12) . . ?
C5G C6G C1G 121.1(12) . . ?
C6H C1H C2H 116.8(8) . . ?
C6H C1H Si3 121.5(6) . . ?
C2H C1H Si3 121.6(7) . . ?
C3H C2H C1H 122.0(10) . . ?
C2H C3H C4H 120.5(10) . . ?
C5H C4H C3H 119.0(10) . . ?
C4H C5H C6H 120.5(10) . . ?
C1H C6H C5H 121.2(9) . . ?
C2I C1I C6I 117.2(8) . . ?
C2I C1I Si3 121.9(7) . . ?
C6I C1I Si3 120.9(6) . . ?
C1I C2I C3I 121.9(9) . . ?
C4I C3I C2I 119.2(9) . . ?
C5I C4I C3I 120.0(9) . . ?
C4I C5I C6I 120.7(9) . . ?
C5I C6I C1I 120.9(8) . . ?
Si4 O4 Zr2 176.9(3) . . ?
O4 Si4 C1K 111.8(3) . . ?
O4 Si4 C1J 109.0(3) . . ?
C1K Si4 C1J 109.4(3) . . ?
O4 Si4 C1L 109.1(3) . . ?
C1K Si4 C1L 108.9(3) . . ?
C1J Si4 C1L 108.5(3) . . ?
C6J C1J C2J 118.1(7) . . ?
C6J C1J Si4 121.2(6) . . ?
C2J C1J Si4 120.6(6) . . ?
C3J C2J C1J 120.1(8) . . ?
C2J C3J C4J 119.4(8) . . ?
C5J C4J C3J 121.0(8) . . ?
C4J C5J C6J 119.1(8) . . ?
C1J C6J C5J 122.2(8) . . ?
C2K C1K C6K 116.3(7) . . ?
C2K C1K Si4 122.2(6) . . ?
C6K C1K Si4 121.4(6) . . ?
C3K C2K C1K 122.2(8) . . ?
C2K C3K C4K 120.1(9) . . ?
C5K C4K C3K 119.3(9) . . ?
C4K C5K C6K 120.0(8) . . ?
C5K C6K C1K 122.0(8) . . ?
C2L C1L C6L 117.4(8) . . ?
C2L C1L Si4 121.1(6) . . ?
C6L C1L Si4 121.5(6) . . ?
C1L C2L C3L 120.1(9) . . ?
C4L C3L C2L 120.7(9) . . ?
C5L C4L C3L 120.0(9) . . ?
C4L C5L C6L 119.5(9) . . ?
C5L C6L C1L 122.4(9) . . ?
C1M O1M Zr1 137.1(4) . . ?
C1M O1M Ba1 111.3(4) . . ?
Zr1 O1M Ba1 98.63(17) . . ?
O1M C1M C2M 111.9(6) . . ?
O1M C1M Ba1 46.2(3) . . ?
C2M C1M Ba1 85.4(4) . . ?
O2M C2M C1M 109.2(6) . . ?
C3M O2M C2M 110.7(6) . . ?
C3M O2M Ba1 129.2(5) . . ?
C2M O2M Ba1 113.9(4) . . ?
C1N O1N Zr1 122.0(4) . . ?
C1N O1N Ba4 112.1(4) . . ?
Zr1 O1N Ba4 93.86(17) . . ?
C1N O1N Ba1 129.6(4) . . ?
Zr1 O1N Ba1 92.95(16) . . ?
Ba4 O1N Ba1 98.96(15) . . ?
O1N C1N C2N 111.8(6) . . ?
O2N C2N C1N 108.7(7) . . ?
C3N O2N C2N 111.6(7) . . ?
C3N O2N Ba4 118.0(6) . . ?
C2N O2N Ba4 113.6(5) . . ?
C1O O1O Zr1 138.3(5) . . ?
C1O O1O Ba4 115.0(4) . . ?
Zr1 O1O Ba4 97.52(18) . . ?
O1O C1O C2O 110.5(7) . . ?
O2O C2O C1O 108.7(6) . . ?
C3O O2O C2O 112.4(7) . . ?
C3O O2O Ba4 116.2(6) . . ?
C2O O2O Ba4 116.9(4) . . ?
C1P O1P Zr1 127.0(4) . . ?
C1P O1P Ba4 117.8(4) . . ?
Zr1 O1P Ba4 96.13(17) . . ?
C1P O1P Ba1 115.3(4) . . ?
Zr1 O1P Ba1 94.09(17) . . ?
Ba4 O1P Ba1 101.34(16) . . ?
O1P C1P C2P 111.1(6) . . ?
O2P C2P C1P 109.4(7) . . ?
C3P O2P C2P 109.7(8) . . ?
C3P O2P Ba4 119.8(6) . . ?
C2P O2P Ba4 112.5(5) . . ?
C1Q O1Q Zr2 137.9(4) . . ?
C1Q O1Q Ba2 111.2(4) . . ?
Zr2 O1Q Ba2 98.34(18) . . ?
O1Q C1Q C2Q 111.5(6) . . ?
O2Q C2Q C1Q 109.8(6) . . ?
C3Q O2Q C2Q 111.7(6) . . ?
C3Q O2Q Ba2 126.5(5) . . ?
C2Q O2Q Ba2 114.9(4) . . ?
C1R O1R Zr2 130.4(4) . . ?
C1R O1R Ba3 114.8(4) . . ?
Zr2 O1R Ba3 94.89(17) . . ?
C1R O1R Ba2 116.1(4) . . ?
Zr2 O1R Ba2 93.93(16) . . ?
Ba3 O1R Ba2 101.18(15) . . ?
O1R C1R C2R 111.8(6) . . ?
O2R C2R C1R 108.7(6) . . ?
C2R O2R C3R 112.4(6) . . ?
C2R O2R Ba3 114.6(4) . . ?
C3R O2R Ba3 115.4(5) . . ?
C1S O1S Zr2 133.8(5) . . ?
C1S O1S Ba3 114.7(5) . . ?
Zr2 O1S Ba3 97.49(18) . . ?
O1S C1S C2S 110.9(7) . . ?
O2S C2S C1S 109.4(6) . . ?
C2S O2S C3S 112.5(6) . . ?
C2S O2S Ba3 114.9(4) . . ?
C3S O2S Ba3 123.4(5) . . ?
C1T O1T Zr2 123.6(5) . . ?
C1T O1T Ba3 116.2(4) . . ?
Zr2 O1T Ba3 94.79(17) . . ?
C1T O1T Ba2 121.3(5) . . ?
Zr2 O1T Ba2 93.73(18) . . ?
Ba3 O1T Ba2 101.71(17) . . ?
O1T C1T C2T2 114.7(10) . . ?
O1T C1T C2T1 114.3(8) . . ?
O2T1 C2T1 C1T 109.5(10) . . ?
C2T1 O2T1 C3T1 104.2(10) . . ?
C2T1 O2T1 Ba3 107.9(8) . . ?
C3T1 O2T1 Ba3 112.2(9) . . ?
O2T2 C2T2 C1T 108.6(14) . . ?
C3T2 O2T2 C2T2 94.3(15) . . ?
C3T2 O2T2 Ba3 120.2(14) . . ?
C2T2 O2T2 Ba3 108.1(12) . . ?
C2 C1 C6 117.3(12) . . ?
C2 C1 C7 120.3(11) . . ?
C6 C1 C7 122.4(11) . . ?
C1 C2 C3 123.0(12) . . ?
C2 C3 C4 119.0(12) . . ?
C5 C4 C3 117.5(14) . . ?
C6 C5 C4 120.9(13) . . ?
C5 C6 C1 122.1(12) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C14 120.3(10) . . ?
C13 C8 C14 119.6(11) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C21 119.3(8) . . ?
C20 C15 C21 120.7(8) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C28 123.2(13) . . ?
C27 C22 C28 116.7(13) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C35 122.8(13) . . ?
C34 C29 C35 117.0(13) . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 C42 119.7(18) . . ?
C41 C36 C42 120.2(18) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C36 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C49 119.9(14) . . ?
C48 C43 C49 120.0(14) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C56 118.8(15) . . ?
C55 C50 C56 121.2(15) . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C63 122.4(17) . . ?
C62 C57 C63 117.4(17) . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C57 120.0 . . ?

_refine_diff_density_max         3.074
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.163

