#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:28:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7048769
loop_
_publ_author_name
'Petrus, R.'
'Drąg-Jarząbek, A'
'Utko, J.'
'Lis, T.'
'Sobota, P.'
_publ_section_title
;
 Transformation of molecular compounds with Ba(Sr)/Al/Si and Ca(Sr,
 Ba)/Ti(Zr, Hf)/Si heteroelements as new efficient route to metal silicate
 materials.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4283
_journal_page_last               4298
_journal_paper_doi               10.1039/c8dt03796e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C102 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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-09 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.599(4)
_cell_length_b                   23.593(5)
_cell_length_c                   21.871(6)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6616
_cell_measurement_theta_min      2.7413
_cell_volume                     5914(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.729
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+2.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8910
_reflns_number_total             16589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           4x2THF
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_database_code               7048769
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
