#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:28:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048774.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_7048774
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         '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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-28 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.661(6)
_cell_length_b                   20.363(3)
_cell_length_c                   36.720(5)
_cell_measurement_reflns_used    24596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5730
_cell_measurement_theta_min      3.0420
_cell_volume                     30403(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            73581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.737
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             13040
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         3.074
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         31025
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0695
_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)+(0.0760P)²+229.7611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24888
_reflns_number_total             31025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_database_code               7048774
_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   0.718
_shelx_estimated_absorpt_t_max   0.808
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'
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
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
