#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053487.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_7053487
loop_
_publ_author_name
'Quisenberry, Keith T.'
'White, Rosemary E.'
'Hanusa, Timothy P.'
'Brennessel, William W.'
_publ_section_title
;
 Allyl complexes of the heavy alkaline-earth metals: molecular structure
 and catalytic behavior
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1579
_journal_paper_doi               10.1039/c0nj00084a
_journal_volume                  34
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C49 H113 Ba2 K O Si10'
_chemical_formula_sum            'C49 H113 Ba2 K O Si10'
_chemical_formula_weight         1313.07
_chemical_name_common            04357
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4705(14)
_cell_length_b                   21.891(3)
_cell_length_c                   30.387(4)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.41
_cell_volume                     7630.2(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            91768
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
'Flack H D (1983), 7917 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         17485
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+3.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                15246
_reflns_number_total             17485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00084a.txt
_cod_data_source_block           04357
_cod_original_cell_volume        7630.2(16)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7053487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.25770(2) 0.379845(10) 0.310045(7) 0.04127(6) Uani 1 1 d . . .
Ba2 Ba 0.30340(2) 0.407540(10) 0.130771(7) 0.04488(6) Uani 1 1 d . . .
K1 K 0.23462(10) 0.48406(5) 0.47076(3) 0.0630(2) Uani 1 1 d . . .
C1 C 0.3641(3) 0.44100(17) 0.22560(12) 0.0386(8) Uani 1 1 d . B .
H1A H 0.3975 0.4019 0.2206 0.046 Uiso 1 1 calc R . .
C2 C 0.2424(3) 0.44643(16) 0.22253(10) 0.0386(7) Uani 1 1 d . B .
H2A H 0.2125 0.4868 0.2249 0.046 Uiso 1 1 calc R . .
C3 C 0.1598(3) 0.40070(18) 0.21643(12) 0.0419(8) Uani 1 1 d . B .
H3A H 0.1886 0.3603 0.2131 0.050 Uiso 1 1 calc R . .
Si1 Si 0.46351(9) 0.50454(5) 0.23875(4) 0.0417(2) Uani 1 1 d . . .
C4 C 0.4093(4) 0.57761(19) 0.21436(15) 0.0591(11) Uani 1 1 d . B .
H4A H 0.3998 0.5726 0.1825 0.089 Uiso 1 1 calc R . .
H4B H 0.4656 0.6103 0.2202 0.089 Uiso 1 1 calc R . .
H4C H 0.3340 0.5882 0.2276 0.089 Uiso 1 1 calc R . .
C5 C 0.4717(5) 0.5135(2) 0.29955(15) 0.0634(12) Uani 1 1 d . B .
H5A H 0.3947 0.5245 0.3110 0.095 Uiso 1 1 calc R . .
H5B H 0.5277 0.5457 0.3068 0.095 Uiso 1 1 calc R . .
H5C H 0.4970 0.4749 0.3128 0.095 Uiso 1 1 calc R . .
C6 C 0.6143(4) 0.4887(2) 0.2185(2) 0.0739(15) Uani 1 1 d . B .
H6A H 0.6115 0.4783 0.1871 0.111 Uiso 1 1 calc R . .
H6B H 0.6476 0.4544 0.2350 0.111 Uiso 1 1 calc R . .
H6C H 0.6629 0.5250 0.2227 0.111 Uiso 1 1 calc R . .
Si2 Si 0.00018(9) 0.41029(7) 0.21407(4) 0.0548(3) Uani 1 1 d . . .
C7 C -0.0704(6) 0.3778(3) 0.2646(2) 0.099(2) Uani 1 1 d . B .
H7A H -0.0545 0.3338 0.2662 0.148 Uiso 1 1 calc R . .
H7B H -0.1548 0.3845 0.2631 0.148 Uiso 1 1 calc R . .
H7C H -0.0389 0.3980 0.2908 0.148 Uiso 1 1 calc R . .
C8 C -0.0388(4) 0.4932(3) 0.2133(2) 0.0813(18) Uani 1 1 d . B .
H8A H 0.0074 0.5141 0.1908 0.122 Uiso 1 1 calc R . .
H8B H -0.0222 0.5112 0.2422 0.122 Uiso 1 1 calc R . .
H8C H -0.1219 0.4978 0.2066 0.122 Uiso 1 1 calc R . .
C9 C -0.0555(5) 0.3693(4) 0.1645(2) 0.112(3) Uani 1 1 d . B .
H9A H -0.0145 0.3841 0.1383 0.168 Uiso 1 1 calc R . .
H9B H -0.1393 0.3770 0.1613 0.168 Uiso 1 1 calc R . .
H9C H -0.0420 0.3254 0.1678 0.168 Uiso 1 1 calc R . .
C10 C 0.1736(3) 0.47865(16) 0.37303(12) 0.0434(8) Uani 1 1 d . B .
H10A H 0.2543 0.4813 0.3663 0.052 Uiso 1 1 calc R . .
C11 C 0.1340(3) 0.42396(17) 0.39139(11) 0.0413(8) Uani 1 1 d . B .
H11A H 0.0516 0.4207 0.3935 0.050 Uiso 1 1 calc R . .
C12 C 0.1944(4) 0.37356(17) 0.40702(11) 0.0444(8) Uani 1 1 d . B .
H12A H 0.2770 0.3735 0.4044 0.053 Uiso 1 1 calc R . .
Si3 Si 0.08407(11) 0.54572(5) 0.36084(4) 0.0517(3) Uani 1 1 d . . .
C13 C 0.1351(5) 0.5857(3) 0.3101(2) 0.0844(16) Uani 1 1 d . B .
H13A H 0.1308 0.5577 0.2850 0.127 Uiso 1 1 calc R . .
H13B H 0.2159 0.5991 0.3141 0.127 Uiso 1 1 calc R . .
H13C H 0.0855 0.6213 0.3045 0.127 Uiso 1 1 calc R . .
C14 C -0.0719(5) 0.5246(3) 0.35607(19) 0.0774(15) Uani 1 1 d . B .
H14A H -0.0833 0.4995 0.3297 0.116 Uiso 1 1 calc R . .
H14B H -0.1192 0.5617 0.3538 0.116 Uiso 1 1 calc R . .
H14C H -0.0956 0.5014 0.3822 0.116 Uiso 1 1 calc R . .
C15 C 0.0932(6) 0.6031(3) 0.4068(2) 0.096(2) Uani 1 1 d . B .
H15A H 0.1747 0.6150 0.4113 0.144 Uiso 1 1 calc R . .
H15B H 0.0625 0.5850 0.4339 0.144 Uiso 1 1 calc R . .
H15C H 0.0471 0.6393 0.3991 0.144 Uiso 1 1 calc R . .
Si4 Si 0.12447(12) 0.30698(6) 0.43237(4) 0.0546(3) Uani 1 1 d . . .
C16 C 0.0100(7) 0.2781(3) 0.3951(3) 0.131(3) Uani 1 1 d . B .
H16A H 0.0462 0.2560 0.3706 0.197 Uiso 1 1 calc R . .
H16B H -0.0354 0.3125 0.3836 0.197 Uiso 1 1 calc R . .
H16C H -0.0417 0.2504 0.4113 0.197 Uiso 1 1 calc R . .
C17 C 0.2327(6) 0.2451(2) 0.4420(2) 0.0867(17) Uani 1 1 d . B .
H17A H 0.2734 0.2359 0.4145 0.130 Uiso 1 1 calc R . .
H17B H 0.1924 0.2084 0.4525 0.130 Uiso 1 1 calc R . .
H17C H 0.2893 0.2585 0.4642 0.130 Uiso 1 1 calc R . .
C18 C 0.0580(8) 0.3259(3) 0.4860(2) 0.118(3) Uani 1 1 d . B .
H18A H 0.0019 0.3593 0.4821 0.177 Uiso 1 1 calc R . .
H18B H 0.1190 0.3387 0.5066 0.177 Uiso 1 1 calc R . .
H18C H 0.0179 0.2899 0.4977 0.177 Uiso 1 1 calc R . .
C19 C 0.3026(4) 0.25633(18) 0.27870(13) 0.0529(10) Uani 1 1 d . B .
H19A H 0.3436 0.2607 0.2498 0.063 Uiso 1 1 calc R . .
C20 C 0.3865(3) 0.26395(18) 0.31094(15) 0.0495(9) Uani 1 1 d . B .
H20A H 0.3743 0.2386 0.3379 0.059 Uiso 1 1 calc R A 1
C21 C 0.4701(4) 0.3104(2) 0.31549(16) 0.0591(11) Uani 0.255(3) 1 d PD B 1
H21A H 0.5114 0.3146 0.2867 0.071 Uiso 0.255(3) 1 calc PR B 1
C21' C 0.4701(4) 0.3104(2) 0.31549(16) 0.0591(11) Uani 0.214(6) 1 d PD B 5
H21B H 0.5160 0.3148 0.2877 0.071 Uiso 0.214(6) 1 calc PR B 5
C21" C 0.4701(4) 0.3104(2) 0.31549(16) 0.0591(11) Uani 0.531(6) 1 d PD B 6
H21C H 0.5006 0.3139 0.2848 0.071 Uiso 0.531(6) 1 calc PR B 6
Si5 Si 0.20589(13) 0.19013(6) 0.27332(4) 0.0580(3) Uani 1 1 d . . .
C22 C 0.2149(6) 0.1415(2) 0.32371(18) 0.0787(16) Uani 1 1 d . B .
H22A H 0.2940 0.1251 0.3266 0.118 Uiso 1 1 calc R . .
H22B H 0.1592 0.1077 0.3213 0.118 Uiso 1 1 calc R . .
H22C H 0.1961 0.1662 0.3497 0.118 Uiso 1 1 calc R . .
C23 C 0.0501(6) 0.2125(3) 0.2644(3) 0.103(2) Uani 1 1 d . B .
H23A H 0.0228 0.2366 0.2895 0.154 Uiso 1 1 calc R . .
H23B H 0.0022 0.1757 0.2615 0.154 Uiso 1 1 calc R . .
H23C H 0.0439 0.2370 0.2375 0.154 Uiso 1 1 calc R . .
C24 C 0.2465(6) 0.1424(2) 0.22480(18) 0.0845(16) Uani 1 1 d . B .
H24A H 0.3260 0.1269 0.2286 0.127 Uiso 1 1 calc R . .
H24B H 0.2425 0.1673 0.1980 0.127 Uiso 1 1 calc R . .
H24C H 0.1923 0.1080 0.2223 0.127 Uiso 1 1 calc R . .
Si6 Si 0.5820(9) 0.3141(7) 0.3598(3) 0.0648(9) Uani 0.255(3) 1 d PD B 1
C25 C 0.664(3) 0.3872(8) 0.3511(10) 0.104(4) Uani 0.255(3) 1 d PD B 1
H25A H 0.6192 0.4213 0.3634 0.155 Uiso 0.255(3) 1 calc PR B 1
H25B H 0.6758 0.3938 0.3195 0.155 Uiso 0.255(3) 1 calc PR B 1
H25C H 0.7398 0.3848 0.3658 0.155 Uiso 0.255(3) 1 calc PR B 1
C26 C 0.533(2) 0.3050(14) 0.4172(5) 0.097(3) Uani 0.255(3) 1 d PDU B 1
H26A H 0.4735 0.3359 0.4239 0.145 Uiso 0.255(3) 1 calc PR B 1
H26B H 0.5994 0.3103 0.4371 0.145 Uiso 0.255(3) 1 calc PR B 1
H26C H 0.4998 0.2642 0.4212 0.145 Uiso 0.255(3) 1 calc PR B 1
C27 C 0.6919(19) 0.2528(9) 0.3474(9) 0.084(3) Uani 0.255(3) 1 d PD B 1
H27A H 0.7555 0.2548 0.3689 0.126 Uiso 0.255(3) 1 calc PR B 1
H27B H 0.7234 0.2590 0.3177 0.126 Uiso 0.255(3) 1 calc PR B 1
H27C H 0.6543 0.2127 0.3490 0.126 Uiso 0.255(3) 1 calc PR B 1
Si6' Si 0.5701(7) 0.3086(7) 0.3640(2) 0.0648(9) Uani 0.214(6) 1 d PD B 5
C25' C 0.6971(19) 0.3543(11) 0.3435(9) 0.104(4) Uani 0.214(6) 1 d PD B 5
H25D H 0.7193 0.3400 0.3141 0.155 Uiso 0.214(6) 1 calc PR B 5
H25E H 0.7632 0.3494 0.3636 0.155 Uiso 0.214(6) 1 calc PR B 5
H25F H 0.6753 0.3976 0.3420 0.155 Uiso 0.214(6) 1 calc PR B 5
C26' C 0.613(2) 0.2306(8) 0.3808(8) 0.097(3) Uani 0.214(6) 1 d PDU B 5
H26D H 0.6510 0.2100 0.3561 0.145 Uiso 0.214(6) 1 calc PR B 5
H26E H 0.5432 0.2076 0.3895 0.145 Uiso 0.214(6) 1 calc PR B 5
H26F H 0.6667 0.2330 0.4058 0.145 Uiso 0.214(6) 1 calc PR B 5
C27' C 0.521(2) 0.3508(11) 0.4147(6) 0.084(3) Uani 0.214(6) 1 d PD B 5
H27D H 0.4667 0.3253 0.4314 0.126 Uiso 0.214(6) 1 calc PR B 5
H27E H 0.4828 0.3889 0.4061 0.126 Uiso 0.214(6) 1 calc PR B 5
H27F H 0.5893 0.3601 0.4331 0.126 Uiso 0.214(6) 1 calc PR B 5
Si6" Si 0.6056(3) 0.3008(2) 0.34725(16) 0.0648(9) Uani 0.531(6) 1 d PD B 6
C25" C 0.6764(12) 0.3765(5) 0.3585(5) 0.104(4) Uani 0.531(6) 1 d PD B 6
H25G H 0.7516 0.3699 0.3731 0.155 Uiso 0.531(6) 1 calc PR B 6
H25H H 0.6258 0.4008 0.3777 0.155 Uiso 0.531(6) 1 calc PR B 6
H25I H 0.6886 0.3982 0.3307 0.155 Uiso 0.531(6) 1 calc PR B 6
C26" C 0.5688(11) 0.2596(6) 0.3985(4) 0.097(3) Uani 0.531(6) 1 d PDU B 6
H26G H 0.6406 0.2489 0.4141 0.145 Uiso 0.531(6) 1 calc PR B 6
H26H H 0.5257 0.2223 0.3912 0.145 Uiso 0.531(6) 1 calc PR B 6
H26I H 0.5205 0.2858 0.4172 0.145 Uiso 0.531(6) 1 calc PR B 6
C27" C 0.7203(9) 0.2558(5) 0.3173(4) 0.084(3) Uani 0.531(6) 1 d PD B 6
H27G H 0.7890 0.2512 0.3362 0.126 Uiso 0.531(6) 1 calc PR B 6
H27H H 0.7423 0.2773 0.2903 0.126 Uiso 0.531(6) 1 calc PR B 6
H27I H 0.6894 0.2154 0.3099 0.126 Uiso 0.531(6) 1 calc PR B 6
C28 C 0.4100(3) 0.47404(17) 0.05382(12) 0.0409(8) Uani 1 1 d . . .
H28A H 0.3907 0.4342 0.0438 0.049 Uiso 1 1 calc R . .
C29 C 0.3185(3) 0.51137(17) 0.06717(11) 0.0395(8) Uani 1 1 d . . .
H29A H 0.3415 0.5504 0.0778 0.047 Uiso 1 1 calc R . .
C30 C 0.1987(4) 0.50098(17) 0.06752(12) 0.0420(8) Uani 1 1 d . . .
H30A H 0.1710 0.4609 0.0617 0.050 Uiso 1 1 calc R . .
Si7 Si 0.56443(10) 0.49501(5) 0.05396(4) 0.0455(2) Uani 1 1 d . . .
C31 C 0.5859(4) 0.5682(2) 0.08415(17) 0.0647(12) Uani 1 1 d . B .
H31A H 0.5475 0.6014 0.0681 0.097 Uiso 1 1 calc R . .
H31B H 0.6695 0.5769 0.0866 0.097 Uiso 1 1 calc R . .
H31C H 0.5521 0.5648 0.1137 0.097 Uiso 1 1 calc R . .
C32 C 0.6527(5) 0.4326(3) 0.0797(2) 0.0877(18) Uani 1 1 d . B .
H32A H 0.6311 0.4285 0.1108 0.132 Uiso 1 1 calc R . .
H32B H 0.7357 0.4426 0.0774 0.132 Uiso 1 1 calc R . .
H32C H 0.6373 0.3940 0.0644 0.132 Uiso 1 1 calc R . .
C33 C 0.6203(5) 0.5041(3) -0.00345(19) 0.0867(18) Uani 1 1 d . B .
H33A H 0.5715 0.5335 -0.0193 0.130 Uiso 1 1 calc R . .
H33B H 0.6178 0.4645 -0.0185 0.130 Uiso 1 1 calc R . .
H33C H 0.7008 0.5189 -0.0026 0.130 Uiso 1 1 calc R . .
Si8 Si 0.09176(10) 0.56151(6) 0.07884(4) 0.0516(3) Uani 1 1 d . . .
C34 C 0.0850(6) 0.6177(3) 0.0322(2) 0.0918(19) Uani 1 1 d . B .
H34A H 0.1605 0.6383 0.0293 0.138 Uiso 1 1 calc R . .
H34B H 0.0243 0.6481 0.0382 0.138 Uiso 1 1 calc R . .
H34C H 0.0668 0.5961 0.0048 0.138 Uiso 1 1 calc R . .
C35 C 0.1341(4) 0.6054(2) 0.12913(19) 0.0749(14) Uani 1 1 d . B .
H35A H 0.1436 0.5771 0.1539 0.112 Uiso 1 1 calc R . .
H35B H 0.0730 0.6352 0.1361 0.112 Uiso 1 1 calc R . .
H35C H 0.2077 0.6268 0.1238 0.112 Uiso 1 1 calc R . .
C36 C -0.0583(4) 0.5287(3) 0.0845(2) 0.0875(18) Uani 1 1 d . B .
H36A H -0.0591 0.4989 0.1085 0.131 Uiso 1 1 calc R . .
H36B H -0.0806 0.5086 0.0570 0.131 Uiso 1 1 calc R . .
H36C H -0.1137 0.5616 0.0910 0.131 Uiso 1 1 calc R . .
C37 C 0.4032(4) 0.2848(2) 0.14833(14) 0.0570(11) Uani 1 1 d . B .
H37A H 0.3529 0.2645 0.1709 0.068 Uiso 1 1 calc R . .
C38 C 0.3473(4) 0.27991(19) 0.10806(15) 0.0560(11) Uani 1 1 d . B .
H38A H 0.3996 0.2733 0.0822 0.067 Uiso 1 1 calc R . .
C39 C 0.2305(5) 0.2896(2) 0.09806(16) 0.0674(13) Uani 1 1 d . B .
H39A H 0.1808 0.2691 0.1207 0.081 Uiso 1 1 calc R . .
Si9 Si 0.55593(12) 0.26402(5) 0.16035(4) 0.0559(3) Uani 1 1 d . . .
C40 C 0.5623(6) 0.1935(3) 0.1938(2) 0.0940(19) Uani 1 1 d . B .
H40A H 0.5325 0.1591 0.1766 0.141 Uiso 1 1 calc R . .
H40B H 0.5145 0.1987 0.2203 0.141 Uiso 1 1 calc R . .
H40C H 0.6432 0.1855 0.2024 0.141 Uiso 1 1 calc R . .
C41 C 0.6427(6) 0.2536(3) 0.1091(2) 0.090(2) Uani 1 1 d . B .
H41A H 0.5969 0.2304 0.0877 0.135 Uiso 1 1 calc R . .
H41B H 0.7145 0.2313 0.1160 0.135 Uiso 1 1 calc R . .
H41C H 0.6624 0.2936 0.0968 0.135 Uiso 1 1 calc R . .
C42 C 0.6284(4) 0.3240(3) 0.1943(2) 0.0753(14) Uani 1 1 d . B .
H42A H 0.5840 0.3302 0.2215 0.113 Uiso 1 1 calc R . .
H42B H 0.6313 0.3623 0.1777 0.113 Uiso 1 1 calc R . .
H42C H 0.7078 0.3110 0.2016 0.113 Uiso 1 1 calc R . .
Si10 Si 0.16648(15) 0.27805(7) 0.04376(5) 0.0749(4) Uani 1 1 d . . .
C43 C 0.0159(7) 0.3112(4) 0.0433(3) 0.131(3) Uani 1 1 d . B .
H43A H -0.0314 0.2913 0.0660 0.196 Uiso 1 1 calc R . .
H43B H -0.0197 0.3044 0.0143 0.196 Uiso 1 1 calc R . .
H43C H 0.0202 0.3551 0.0492 0.196 Uiso 1 1 calc R . .
C44 C 0.2573(8) 0.3168(3) 0.00145(18) 0.107(2) Uani 1 1 d . B .
H44A H 0.3400 0.3108 0.0083 0.161 Uiso 1 1 calc R . .
H44B H 0.2396 0.3606 0.0013 0.161 Uiso 1 1 calc R . .
H44C H 0.2403 0.2994 -0.0276 0.161 Uiso 1 1 calc R . .
C45 C 0.1530(7) 0.1970(3) 0.0267(2) 0.100(2) Uani 1 1 d . B .
H45A H 0.1198 0.1730 0.0509 0.150 Uiso 1 1 calc R . .
H45B H 0.2303 0.1809 0.0192 0.150 Uiso 1 1 calc R . .
H45C H 0.1019 0.1941 0.0009 0.150 Uiso 1 1 calc R . .
O1 O 0.4381(3) 0.5318(2) 0.44433(15) 0.0861(11) Uani 1 1 d . B .
C46 C 0.4421(8) 0.5867(4) 0.4183(4) 0.148(3) Uani 1 1 d . . .
H46A H 0.3976 0.6197 0.4330 0.177 Uiso 1 1 calc R B .
H46B H 0.4071 0.5793 0.3890 0.177 Uiso 1 1 calc R . .
C47 C 0.5644(6) 0.6047(4) 0.4136(3) 0.133(2) Uani 1 1 d . B .
H47A H 0.5808 0.6191 0.3833 0.160 Uiso 1 1 calc R . .
H47B H 0.5850 0.6374 0.4347 0.160 Uiso 1 1 calc R . .
C48 C 0.6258(6) 0.5504(4) 0.4228(3) 0.133(2) Uani 1 1 d . . .
H48A H 0.6991 0.5597 0.4387 0.160 Uiso 1 1 calc R B .
H48B H 0.6452 0.5287 0.3953 0.160 Uiso 1 1 calc R . .
C49 C 0.5501(8) 0.5137(4) 0.4499(4) 0.148(3) Uani 1 1 d . B .
H49A H 0.5580 0.4701 0.4416 0.177 Uiso 1 1 calc R . .
H49B H 0.5726 0.5180 0.4812 0.177 Uiso 1 1 calc R . .
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'
K K 0.2009 0.2494 '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'
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
C21 Ba1 C19 51.58(14) . .
C21 Ba1 C20 27.95(12) . .
C19 Ba1 C20 27.37(12) . .
C21 Ba1 C11 121.45(12) . .
C19 Ba1 C11 130.53(11) . .
C20 Ba1 C11 120.46(11) . .
C21 Ba1 C2 110.65(12) . .
C19 Ba1 C2 99.75(10) . .
C20 Ba1 C2 116.85(11) . .
C11 Ba1 C2 122.55(10) . .
C21 Ba1 C12 97.05(12) . .
C19 Ba1 C12 108.50(11) . .
C20 Ba1 C12 94.14(11) . .
C11 Ba1 C12 26.51(10) . .
C2 Ba1 C12 149.00(10) . .
C21 Ba1 C10 127.41(13) . .
C19 Ba1 C10 157.07(11) . .
C20 Ba1 C10 140.12(11) . .
C11 Ba1 C10 26.67(10) . .
C2 Ba1 C10 101.02(9) . .
C12 Ba1 C10 49.22(10) . .
C21 Ba1 C3 116.01(12) . .
C19 Ba1 C3 84.28(11) . .
C20 Ba1 C3 108.59(11) . .
C11 Ba1 C3 122.48(10) . .
C2 Ba1 C3 26.21(10) . .
C12 Ba1 C3 144.32(11) . .
C10 Ba1 C3 111.00(10) . .
C21 Ba1 C1 86.73(11) . .
C19 Ba1 C1 93.43(11) . .
C20 Ba1 C1 100.39(11) . .
C11 Ba1 C1 135.84(10) . .
C2 Ba1 C1 26.20(9) . .
C12 Ba1 C1 154.76(10) . .
C10 Ba1 C1 109.50(10) . .
C3 Ba1 C1 47.68(9) . .
C39 Ba2 C38 27.67(14) . .
C39 Ba2 C37 50.58(15) . .
C38 Ba2 C37 27.20(12) . .
C39 Ba2 C29 118.27(12) . .
C38 Ba2 C29 124.37(11) . .
C37 Ba2 C29 141.46(11) . .
C39 Ba2 C2 120.40(13) . .
C38 Ba2 C2 122.10(11) . .
C37 Ba2 C2 100.36(11) . .
C29 Ba2 C2 113.52(10) . .
C39 Ba2 C28 106.38(12) . .
C38 Ba2 C28 102.05(11) . .
C37 Ba2 C28 114.84(11) . .
C29 Ba2 C28 26.79(10) . .
C2 Ba2 C28 132.77(10) . .
C39 Ba2 C30 105.54(13) . .
C38 Ba2 C30 124.04(11) . .
C37 Ba2 C30 150.60(11) . .
C29 Ba2 C30 26.64(10) . .
C2 Ba2 C30 107.66(10) . .
C28 Ba2 C30 49.28(10) . .
C39 Ba2 C1 127.22(12) . .
C38 Ba2 C1 114.40(11) . .
C37 Ba2 C1 87.69(11) . .
C29 Ba2 C1 114.49(10) . .
C2 Ba2 C1 26.81(9) . .
C28 Ba2 C1 121.58(10) . .
C30 Ba2 C1 121.54(10) . .
C39 Ba2 C3 95.30(13) . .
C38 Ba2 C3 104.18(12) . .
C37 Ba2 C3 90.59(11) . .
C29 Ba2 C3 127.86(10) . .
C2 Ba2 C3 26.39(10) . .
C28 Ba2 C3 153.52(10) . .
C30 Ba2 C3 110.71(10) . .
C1 Ba2 C3 48.47(9) . .
O1 K1 C11 105.49(13) . .
O1 K1 C29 117.21(13) . 2_565
C11 K1 C29 136.71(11) . 2_565
O1 K1 C10 85.61(12) . .
C11 K1 C10 26.74(10) . .
C29 K1 C10 155.00(11) 2_565 .
O1 K1 C30 91.63(13) . 2_565
C11 K1 C30 157.38(11) . 2_565
C29 K1 C30 26.60(10) 2_565 2_565
C10 K1 C30 175.86(11) . 2_565
O1 K1 C12 104.14(13) . .
C11 K1 C12 26.07(10) . .
C29 K1 C12 126.92(11) 2_565 .
C10 K1 C12 48.32(10) . .
C30 K1 C12 135.59(10) 2_565 .
O1 K1 C28 125.71(13) . 2_565
C11 K1 C28 124.88(11) . 2_565
C29 K1 C28 25.97(10) 2_565 2_565
C10 K1 C28 131.95(11) . 2_565
C30 K1 C28 48.02(10) 2_565 2_565
C12 K1 C28 129.89(11) . 2_565
C2 C1 Si1 124.5(3) . .
C2 C1 Ba2 74.4(2) . .
Si1 C1 Ba2 121.79(16) . .
C2 C1 Ba1 72.8(2) . .
Si1 C1 Ba1 112.66(15) . .
Ba2 C1 Ba1 125.45(12) . .
C2 C1 H1A 117.8 . .
Si1 C1 H1A 117.8 . .
Ba2 C1 H1A 74.0 . .
Ba1 C1 H1A 84.5 . .
C3 C2 C1 128.7(3) . .
C3 C2 Ba2 80.2(2) . .
C1 C2 Ba2 78.8(2) . .
C3 C2 Ba1 79.1(2) . .
C1 C2 Ba1 81.0(2) . .
Ba2 C2 Ba1 131.64(12) . .
C3 C2 H2A 115.6 . .
C1 C2 H2A 115.6 . .
Ba2 C2 H2A 114.8 . .
Ba1 C2 H2A 113.5 . .
C2 C3 Si2 126.9(3) . .
C2 C3 Ba2 73.4(2) . .
Si2 C3 Ba2 119.47(16) . .
C2 C3 Ba1 74.7(2) . .
Si2 C3 Ba1 114.40(16) . .
Ba2 C3 Ba1 126.13(12) . .
C2 C3 H3A 116.6 . .
Si2 C3 H3A 116.6 . .
Ba2 C3 H3A 76.7 . .
Ba1 C3 H3A 80.4 . .
C1 Si1 C5 109.0(2) . .
C1 Si1 C6 111.2(2) . .
C5 Si1 C6 107.5(3) . .
C1 Si1 C4 110.7(2) . .
C5 Si1 C4 108.7(2) . .
C6 Si1 C4 109.6(2) . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 Si2 C9 108.4(2) . .
C3 Si2 C8 110.4(2) . .
C9 Si2 C8 112.0(3) . .
C3 Si2 C7 110.7(3) . .
C9 Si2 C7 109.3(4) . .
C8 Si2 C7 106.0(3) . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 Si3 125.9(3) . .
C11 C10 Ba1 75.2(2) . .
Si3 C10 Ba1 128.36(17) . .
C11 C10 K1 73.7(2) . .
Si3 C10 K1 107.13(15) . .
Ba1 C10 K1 124.49(13) . .
C11 C10 H10A 117.1 . .
Si3 C10 H10A 117.1 . .
Ba1 C10 H10A 66.3 . .
K1 C10 H10A 89.1 . .
C12 C11 C10 131.0(4) . .
C12 C11 K1 83.1(2) . .
C10 C11 K1 79.6(2) . .
C12 C11 Ba1 77.9(2) . .
C10 C11 Ba1 78.1(2) . .
K1 C11 Ba1 128.60(13) . .
C12 C11 H11A 114.5 . .
C10 C11 H11A 114.5 . .
K1 C11 H11A 111.3 . .
Ba1 C11 H11A 120.1 . .
C11 C12 Si4 123.9(3) . .
C11 C12 Ba1 75.6(2) . .
Si4 C12 Ba1 123.24(17) . .
C11 C12 K1 70.8(2) . .
Si4 C12 K1 114.74(15) . .
Ba1 C12 K1 121.97(13) . .
C11 C12 H12A 118.1 . .
Si4 C12 H12A 118.1 . .
Ba1 C12 H12A 71.4 . .
K1 C12 H12A 84.5 . .
C10 Si3 C14 110.9(2) . .
C10 Si3 C13 111.6(2) . .
C14 Si3 C13 110.8(3) . .
C10 Si3 C15 110.8(3) . .
C14 Si3 C15 106.2(3) . .
C13 Si3 C15 106.4(3) . .
Si3 C13 H13A 109.5 . .
Si3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si3 C14 H14A 109.5 . .
Si3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si3 C15 H15A 109.5 . .
Si3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 Si4 C18 111.9(3) . .
C12 Si4 C16 109.1(3) . .
C18 Si4 C16 108.9(4) . .
C12 Si4 C17 110.7(2) . .
C18 Si4 C17 107.5(3) . .
C16 Si4 C17 108.8(4) . .
Si4 C16 H16A 109.5 . .
Si4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si4 C17 H17A 109.5 . .
Si4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si4 C18 H18A 109.5 . .
Si4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 Si5 125.4(3) . .
C20 C19 Ba1 77.3(2) . .
Si5 C19 Ba1 131.0(2) . .
C20 C19 H19A 106.4 . .
Si5 C19 H19A 106.4 . .
Ba1 C19 H19A 106.4 . .
C19 C20 C21 129.2(4) . .
C19 C20 Ba1 75.4(2) . .
C21 C20 Ba1 73.7(2) . .
C19 C20 H20A 114.6 . .
C21 C20 H20A 114.6 . .
Ba1 C20 H20A 114.6 . .
C20 C21 Si6 124.9(5) . .
C20 C21 Ba1 78.4(2) . .
Si6 C21 Ba1 127.1(5) . .
C20 C21 H21A 107.6 . .
Si6 C21 H21A 107.6 . .
Ba1 C21 H21A 107.6 . .
C19 Si5 C24 111.2(3) . .
C19 Si5 C22 110.1(2) . .
C24 Si5 C22 108.4(3) . .
C19 Si5 C23 112.6(3) . .
C24 Si5 C23 105.7(3) . .
C22 Si5 C23 108.7(3) . .
Si5 C22 H22A 109.5 . .
Si5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si5 C23 H23A 109.5 . .
Si5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si5 C24 H24A 109.5 . .
Si5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 Si6 C21 118.0(10) . .
C26 Si6 C25 112.3(7) . .
C21 Si6 C25 106.2(13) . .
C26 Si6 C27 108.6(7) . .
C21 Si6 C27 106.6(10) . .
C25 Si6 C27 104.1(6) . .
Si6 C25 H25A 109.5 . .
Si6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si6 C26 H26A 109.5 . .
Si6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si6 C27 H27A 109.5 . .
Si6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26' Si6' C25' 112.3(7) . .
C26' Si6' C27' 107.8(7) . .
C25' Si6' C27' 104.0(6) . .
Si6' C25' H25D 109.5 . .
Si6' C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
Si6' C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
Si6' C26' H26D 109.5 . .
Si6' C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
Si6' C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
Si6' C27' H27D 109.5 . .
Si6' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
Si6' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C26" Si6" C25" 112.1(6) . .
C26" Si6" C27" 108.2(6) . .
C25" Si6" C27" 104.4(5) . .
Si6" C25" H25G 109.5 . .
Si6" C25" H25H 109.5 . .
H25G C25" H25H 109.5 . .
Si6" C25" H25I 109.5 . .
H25G C25" H25I 109.5 . .
H25H C25" H25I 109.5 . .
Si6" C26" H26G 109.5 . .
Si6" C26" H26H 109.5 . .
H26G C26" H26H 109.5 . .
Si6" C26" H26I 109.5 . .
H26G C26" H26I 109.5 . .
H26H C26" H26I 109.5 . .
Si6" C27" H27G 109.5 . .
Si6" C27" H27H 109.5 . .
H27G C27" H27H 109.5 . .
Si6" C27" H27I 109.5 . .
H27G C27" H27I 109.5 . .
H27H C27" H27I 109.5 . .
C29 C28 Si7 125.6(3) . .
C29 C28 Ba2 75.6(2) . .
Si7 C28 Ba2 120.82(17) . .
C29 C28 K1 70.5(2) . 2_564
Si7 C28 K1 115.96(16) . 2_564
Ba2 C28 K1 123.19(12) . 2_564
C29 C28 H28A 117.2 . .
Si7 C28 H28A 117.2 . .
Ba2 C28 H28A 73.2 . .
K1 C28 H28A 83.5 2_564 .
C28 C29 C30 130.6(4) . .
C28 C29 Ba2 77.6(2) . .
C30 C29 Ba2 79.3(2) . .
C28 C29 K1 83.6(2) . 2_564
C30 C29 K1 79.2(2) . 2_564
Ba2 C29 K1 130.27(13) . 2_564
C28 C29 H29A 114.7 . .
C30 C29 H29A 114.7 . .
Ba2 C29 H29A 118.7 . .
K1 C29 H29A 111.0 2_564 .
C29 C30 Si8 122.8(3) . .
C29 C30 Ba2 74.1(2) . .
Si8 C30 Ba2 128.89(18) . .
C29 C30 K1 74.2(2) . 2_564
Si8 C30 K1 105.66(16) . 2_564
Ba2 C30 K1 125.37(13) . 2_564
C29 C30 H30A 118.6 . .
Si8 C30 H30A 118.6 . .
Ba2 C30 H30A 68.3 . .
K1 C30 H30A 90.1 2_564 .
C28 Si7 C31 110.2(2) . .
C28 Si7 C33 110.9(2) . .
C31 Si7 C33 108.8(3) . .
C28 Si7 C32 110.0(2) . .
C31 Si7 C32 110.5(3) . .
C33 Si7 C32 106.4(3) . .
Si7 C31 H31A 109.5 . .
Si7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si7 C32 H32A 109.5 . .
Si7 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si7 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si7 C33 H33A 109.5 . .
Si7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 Si8 C35 110.5(2) . .
C30 Si8 C36 110.8(3) . .
C35 Si8 C36 111.1(3) . .
C30 Si8 C34 111.0(2) . .
C35 Si8 C34 106.9(3) . .
C36 Si8 C34 106.4(3) . .
Si8 C34 H34A 109.5 . .
Si8 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si8 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si8 C35 H35A 109.5 . .
Si8 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si8 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si8 C36 H36A 109.5 . .
Si8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 Si9 126.5(3) . .
C38 C37 Ba2 74.5(3) . .
Si9 C37 Ba2 128.6(2) . .
C38 C37 H37A 107.6 . .
Si9 C37 H37A 107.6 . .
Ba2 C37 H37A 107.6 . .
C37 C38 C39 128.9(4) . .
C37 C38 Ba2 78.3(3) . .
C39 C38 Ba2 74.9(3) . .
C37 C38 H38A 115.4 . .
C39 C38 H38A 115.4 . .
Ba2 C38 H38A 115.4 . .
C38 C39 Si10 124.4(4) . .
C38 C39 Ba2 77.5(3) . .
Si10 C39 Ba2 123.5(2) . .
C38 C39 H39A 109.3 . .
Si10 C39 H39A 109.3 . .
Ba2 C39 H39A 109.3 . .
C37 Si9 C40 110.6(3) . .
C37 Si9 C41 111.8(3) . .
C40 Si9 C41 109.7(3) . .
C37 Si9 C42 111.0(2) . .
C40 Si9 C42 105.4(3) . .
C41 Si9 C42 108.1(3) . .
Si9 C40 H40A 109.5 . .
Si9 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si9 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Si9 C41 H41A 109.5 . .
Si9 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si9 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si9 C42 H42A 109.5 . .
Si9 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si9 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C39 Si10 C45 114.8(3) . .
C39 Si10 C44 109.7(3) . .
C45 Si10 C44 106.8(3) . .
C39 Si10 C43 108.9(3) . .
C45 Si10 C43 107.0(4) . .
C44 Si10 C43 109.5(4) . .
Si10 C43 H43A 109.5 . .
Si10 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si10 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Si10 C44 H44A 109.5 . .
Si10 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si10 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si10 C45 H45A 109.5 . .
Si10 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si10 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C49 O1 C46 106.5(6) . .
C49 O1 K1 132.3(4) . .
C46 O1 K1 121.2(4) . .
O1 C46 C47 108.0(7) . .
O1 C46 H46A 110.1 . .
C47 C46 H46A 110.1 . .
O1 C46 H46B 110.1 . .
C47 C46 H46B 110.1 . .
H46A C46 H46B 108.4 . .
C48 C47 C46 103.5(7) . .
C48 C47 H47A 111.1 . .
C46 C47 H47A 111.1 . .
C48 C47 H47B 111.1 . .
C46 C47 H47B 111.1 . .
H47A C47 H47B 109.0 . .
C47 C48 C49 106.5(7) . .
C47 C48 H48A 110.4 . .
C49 C48 H48A 110.4 . .
C47 C48 H48B 110.4 . .
C49 C48 H48B 110.4 . .
H48A C48 H48B 108.6 . .
O1 C49 C48 109.7(7) . .
O1 C49 H49A 109.7 . .
C48 C49 H49A 109.7 . .
O1 C49 H49B 109.7 . .
C48 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 C21 2.876(4) .
Ba1 C19 2.913(4) .
Ba1 C20 2.936(4) .
Ba1 C11 3.009(3) .
Ba1 C2 3.038(3) .
Ba1 C12 3.038(3) .
Ba1 C10 3.045(4) .
Ba1 C3 3.092(4) .
Ba1 C1 3.141(4) .
Ba2 C39 2.889(4) .
Ba2 C38 2.922(4) .
Ba2 C37 2.969(4) .
Ba2 C29 2.989(3) .
Ba2 C2 2.998(3) .
Ba2 C28 3.014(4) .
Ba2 C30 3.053(4) .
Ba2 C1 3.054(4) .
Ba2 C3 3.084(4) .
K1 O1 2.681(4) .
K1 C11 2.980(4) .
K1 C29 2.994(4) 2_565
K1 C10 3.053(4) .
K1 C30 3.056(4) 2_565
K1 C12 3.133(4) .
K1 C28 3.157(4) 2_565
C1 C2 1.404(5) .
C1 Si1 1.842(4) .
C1 H1A 0.9500 .
C2 C3 1.391(5) .
C2 H2A 0.9500 .
C3 Si2 1.844(4) .
C3 H3A 0.9500 .
Si1 C5 1.860(5) .
Si1 C6 1.869(5) .
Si1 C4 1.869(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Si2 C9 1.867(6) .
Si2 C8 1.870(6) .
Si2 C7 1.876(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.397(5) .
C10 Si3 1.830(4) .
C10 H10A 0.9500 .
C11 C12 1.387(5) .
C11 H11A 0.9500 .
C12 Si4 1.833(4) .
C12 H12A 0.9500 .
Si3 C14 1.853(6) .
Si3 C13 1.868(5) .
Si3 C15 1.881(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
Si4 C18 1.845(6) .
Si4 C16 1.846(7) .
Si4 C17 1.860(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.384(6) .
C19 Si5 1.832(5) .
C19 H19A 1.0000 .
C20 C21 1.405(6) .
C20 H20A 1.0000 .
C21 Si6 1.863(6) .
C21 H21A 1.0000 .
Si5 C24 1.866(5) .
Si5 C22 1.867(5) .
Si5 C23 1.872(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Si6 C26 1.843(11) .
Si6 C25 1.876(9) .
Si6 C27 1.879(12) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
Si6' C26' 1.847(11) .
Si6' C25' 1.875(10) .
Si6' C27' 1.882(12) .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26' H26D 0.9800 .
C26' H26E 0.9800 .
C26' H26F 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
Si6" C26" 1.848(10) .
Si6" C25" 1.876(9) .
Si6" C27" 1.878(11) .
C25" H25G 0.9800 .
C25" H25H 0.9800 .
C25" H25I 0.9800 .
C26" H26G 0.9800 .
C26" H26H 0.9800 .
C26" H26I 0.9800 .
C27" H27G 0.9800 .
C27" H27H 0.9800 .
C27" H27I 0.9800 .
C28 C29 1.391(5) .
C28 Si7 1.830(4) .
C28 K1 3.157(4) 2_564
C28 H28A 0.9500 .
C29 C30 1.393(5) .
C29 K1 2.994(4) 2_564
C29 H29A 0.9500 .
C30 Si8 1.838(4) .
C30 K1 3.056(4) 2_564
C30 H30A 0.9500 .
Si7 C31 1.863(5) .
Si7 C33 1.869(5) .
Si7 C32 1.872(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
Si8 C35 1.869(5) .
Si8 C36 1.873(5) .
Si8 C34 1.878(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.386(6) .
C37 Si9 1.846(5) .
C37 H37A 1.0000 .
C38 C39 1.390(7) .
C38 H38A 1.0000 .
C39 Si10 1.824(5) .
C39 H39A 1.0000 .
Si9 C40 1.850(5) .
Si9 C41 1.861(5) .
Si9 C42 1.866(6) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
Si10 C45 1.856(6) .
Si10 C44 1.859(7) .
Si10 C43 1.873(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O1 C49 1.355(9) .
O1 C46 1.439(9) .
C46 C47 1.463(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.409(11) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.441(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C39 Ba2 C1 C2 -84.6(3) . .
C38 Ba2 C1 C2 -113.4(2) . .
C37 Ba2 C1 C2 -118.6(2) . .
C29 Ba2 C1 C2 94.0(2) . .
C28 Ba2 C1 C2 123.4(2) . .
C30 Ba2 C1 C2 64.8(2) . .
C3 Ba2 C1 C2 -25.8(2) . .
C39 Ba2 C1 Si1 154.2(2) . .
C38 Ba2 C1 Si1 125.46(19) . .
C37 Ba2 C1 Si1 120.2(2) . .
C29 Ba2 C1 Si1 -27.1(2) . .
C2 Ba2 C1 Si1 -121.2(3) . .
C28 Ba2 C1 Si1 2.2(2) . .
C30 Ba2 C1 Si1 -56.4(2) . .
C3 Ba2 C1 Si1 -147.0(2) . .
C39 Ba2 C1 Ba1 -29.8(2) . .
C38 Ba2 C1 Ba1 -58.54(18) . .
C37 Ba2 C1 Ba1 -63.81(16) . .
C29 Ba2 C1 Ba1 148.86(13) . .
C2 Ba2 C1 Ba1 54.8(2) . .
C28 Ba2 C1 Ba1 178.24(12) . .
C30 Ba2 C1 Ba1 119.65(14) . .
C3 Ba2 C1 Ba1 29.04(13) . .
C21 Ba1 C1 C2 156.4(2) . .
C19 Ba1 C1 C2 105.2(2) . .
C20 Ba1 C1 C2 131.9(2) . .
C11 Ba1 C1 C2 -69.9(3) . .
C12 Ba1 C1 C2 -104.0(3) . .
C10 Ba1 C1 C2 -74.9(2) . .
C3 Ba1 C1 C2 26.1(2) . .
C21 Ba1 C1 Si1 -82.78(18) . .
C19 Ba1 C1 Si1 -133.96(18) . .
C20 Ba1 C1 Si1 -107.27(17) . .
C11 Ba1 C1 Si1 51.0(2) . .
C2 Ba1 C1 Si1 120.8(3) . .
C12 Ba1 C1 Si1 16.8(3) . .
C10 Ba1 C1 Si1 45.93(18) . .
C3 Ba1 C1 Si1 147.0(2) . .
C21 Ba1 C1 Ba2 100.90(16) . .
C19 Ba1 C1 Ba2 49.72(16) . .
C20 Ba1 C1 Ba2 76.41(16) . .
C11 Ba1 C1 Ba2 -125.36(15) . .
C2 Ba1 C1 Ba2 -55.5(2) . .
C12 Ba1 C1 Ba2 -159.49(19) . .
C10 Ba1 C1 Ba2 -130.39(14) . .
C3 Ba1 C1 Ba2 -29.35(13) . .
Si1 C1 C2 C3 -174.2(3) . .
Ba2 C1 C2 C3 67.7(4) . .
Ba1 C1 C2 C3 -68.1(4) . .
Si1 C1 C2 Ba2 118.1(3) . .
Ba1 C1 C2 Ba2 -135.81(9) . .
Si1 C1 C2 Ba1 -106.1(3) . .
Ba2 C1 C2 Ba1 135.81(9) . .
C39 Ba2 C2 C3 -19.7(3) . .
C38 Ba2 C2 C3 -52.1(3) . .
C37 Ba2 C2 C3 -69.8(2) . .
C29 Ba2 C2 C3 129.0(2) . .
C28 Ba2 C2 C3 151.5(2) . .
C30 Ba2 C2 C3 101.1(2) . .
C1 Ba2 C2 C3 -132.9(3) . .
C39 Ba2 C2 C1 113.2(2) . .
C38 Ba2 C2 C1 80.8(3) . .
C37 Ba2 C2 C1 63.1(2) . .
C29 Ba2 C2 C1 -98.1(2) . .
C28 Ba2 C2 C1 -75.6(3) . .
C30 Ba2 C2 C1 -125.9(2) . .
C3 Ba2 C2 C1 132.9(3) . .
C39 Ba2 C2 Ba1 46.1(2) . .
C38 Ba2 C2 Ba1 13.7(2) . .
C37 Ba2 C2 Ba1 -4.0(2) . .
C29 Ba2 C2 Ba1 -165.25(16) . .
C28 Ba2 C2 Ba1 -142.71(15) . .
C30 Ba2 C2 Ba1 166.94(16) . .
C1 Ba2 C2 Ba1 -67.1(2) . .
C3 Ba2 C2 Ba1 65.8(2) . .
C21 Ba1 C2 C3 107.2(2) . .
C19 Ba1 C2 C3 54.7(2) . .
C20 Ba1 C2 C3 77.3(2) . .
C11 Ba1 C2 C3 -98.4(2) . .
C12 Ba1 C2 C3 -101.0(3) . .
C10 Ba1 C2 C3 -115.5(2) . .
C1 Ba1 C2 C3 132.5(3) . .
C21 Ba1 C2 C1 -25.3(3) . .
C19 Ba1 C2 C1 -77.8(2) . .
C20 Ba1 C2 C1 -55.2(2) . .
C11 Ba1 C2 C1 129.1(2) . .
C12 Ba1 C2 C1 126.6(2) . .
C10 Ba1 C2 C1 112.0(2) . .
C3 Ba1 C2 C1 -132.5(3) . .
C21 Ba1 C2 Ba2 40.9(2) . .
C19 Ba1 C2 Ba2 -11.6(2) . .
C20 Ba1 C2 Ba2 11.1(2) . .
C11 Ba1 C2 Ba2 -164.68(15) . .
C12 Ba1 C2 Ba2 -167.24(16) . .
C10 Ba1 C2 Ba2 178.20(17) . .
C3 Ba1 C2 Ba2 -66.3(2) . .
C1 Ba1 C2 Ba2 66.2(2) . .
C1 C2 C3 Si2 178.3(3) . .
Ba2 C2 C3 Si2 -114.7(3) . .
Ba1 C2 C3 Si2 109.3(3) . .
C1 C2 C3 Ba2 -67.0(4) . .
Ba1 C2 C3 Ba2 -136.04(9) . .
C1 C2 C3 Ba1 69.0(4) . .
Ba2 C2 C3 Ba1 136.04(9) . .
C39 Ba2 C3 C2 163.0(2) . .
C38 Ba2 C3 C2 136.4(2) . .
C37 Ba2 C3 C2 112.6(2) . .
C29 Ba2 C3 C2 -64.6(2) . .
C28 Ba2 C3 C2 -51.8(3) . .
C30 Ba2 C3 C2 -88.2(2) . .
C1 Ba2 C3 C2 26.2(2) . .
C39 Ba2 C3 Si2 -73.6(2) . .
C38 Ba2 C3 Si2 -100.2(2) . .
C37 Ba2 C3 Si2 -124.1(2) . .
C29 Ba2 C3 Si2 58.8(2) . .
C2 Ba2 C3 Si2 123.4(3) . .
C28 Ba2 C3 Si2 71.6(3) . .
C30 Ba2 C3 Si2 35.2(2) . .
C1 Ba2 C3 Si2 149.6(3) . .
C39 Ba2 C3 Ba1 107.01(18) . .
C38 Ba2 C3 Ba1 80.38(18) . .
C37 Ba2 C3 Ba1 56.56(18) . .
C29 Ba2 C3 Ba1 -120.57(15) . .
C2 Ba2 C3 Ba1 -56.00(19) . .
C28 Ba2 C3 Ba1 -107.8(2) . .
C30 Ba2 C3 Ba1 -144.16(15) . .
C1 Ba2 C3 Ba1 -29.82(13) . .
C21 Ba1 C3 C2 -84.1(2) . .
C19 Ba1 C3 C2 -126.1(2) . .
C20 Ba1 C3 C2 -113.3(2) . .
C11 Ba1 C3 C2 98.7(2) . .
C12 Ba1 C3 C2 119.9(2) . .
C10 Ba1 C3 C2 71.6(2) . .
C1 Ba1 C3 C2 -26.1(2) . .
C21 Ba1 C3 Si2 151.92(19) . .
C19 Ba1 C3 Si2 110.0(2) . .
C20 Ba1 C3 Si2 122.72(19) . .
C11 Ba1 C3 Si2 -25.3(2) . .
C2 Ba1 C3 Si2 -124.0(3) . .
C12 Ba1 C3 Si2 -4.1(3) . .
C10 Ba1 C3 Si2 -52.4(2) . .
C1 Ba1 C3 Si2 -150.1(3) . .
C21 Ba1 C3 Ba2 -28.7(2) . .
C19 Ba1 C3 Ba2 -70.62(18) . .
C20 Ba1 C3 Ba2 -57.88(18) . .
C11 Ba1 C3 Ba2 154.10(13) . .
C2 Ba1 C3 Ba2 55.44(19) . .
C12 Ba1 C3 Ba2 175.33(13) . .
C10 Ba1 C3 Ba2 127.02(15) . .
C1 Ba1 C3 Ba2 29.31(13) . .
C2 C1 Si1 C5 84.3(4) . .
Ba2 C1 Si1 C5 176.7(2) . .
Ba1 C1 Si1 C5 0.2(2) . .
C2 C1 Si1 C6 -157.4(4) . .
Ba2 C1 Si1 C6 -65.0(3) . .
Ba1 C1 Si1 C6 118.5(2) . .
C2 C1 Si1 C4 -35.2(4) . .
Ba2 C1 Si1 C4 57.1(2) . .
Ba1 C1 Si1 C4 -119.33(19) . .
C2 C3 Si2 C9 130.9(4) . .
Ba2 C3 Si2 C9 40.2(4) . .
Ba1 C3 Si2 C9 -140.4(3) . .
C2 C3 Si2 C8 7.8(4) . .
Ba2 C3 Si2 C8 -82.9(3) . .
Ba1 C3 Si2 C8 96.6(3) . .
C2 C3 Si2 C7 -109.2(4) . .
Ba2 C3 Si2 C7 160.1(3) . .
Ba1 C3 Si2 C7 -20.5(3) . .
C21 Ba1 C10 C11 -86.6(3) . .
C19 Ba1 C10 C11 -8.1(4) . .
C20 Ba1 C10 C11 -51.6(3) . .
C2 Ba1 C10 C11 146.4(2) . .
C12 Ba1 C10 C11 -23.7(2) . .
C3 Ba1 C10 C11 121.2(2) . .
C1 Ba1 C10 C11 172.2(2) . .
C21 Ba1 C10 Si3 149.0(2) . .
C19 Ba1 C10 Si3 -132.5(3) . .
C20 Ba1 C10 Si3 -175.96(18) . .
C11 Ba1 C10 Si3 -124.4(4) . .
C2 Ba1 C10 Si3 22.1(2) . .
C12 Ba1 C10 Si3 -148.1(3) . .
C3 Ba1 C10 Si3 -3.2(3) . .
C1 Ba1 C10 Si3 47.8(2) . .
C21 Ba1 C10 K1 -28.8(2) . .
C19 Ba1 C10 K1 49.7(4) . .
C20 Ba1 C10 K1 6.2(3) . .
C11 Ba1 C10 K1 57.8(2) . .
C2 Ba1 C10 K1 -155.78(15) . .
C12 Ba1 C10 K1 34.07(14) . .
C3 Ba1 C10 K1 178.95(13) . .
C1 Ba1 C10 K1 -130.04(14) . .
O1 K1 C10 C11 138.4(2) . .
C29 K1 C10 C11 -64.6(3) 2_565 .
C30 K1 C10 C11 -173.4(15) 2_565 .
C12 K1 C10 C11 25.1(2) . .
C28 K1 C10 C11 -85.7(2) 2_565 .
O1 K1 C10 Si3 -98.29(18) . .
C11 K1 C10 Si3 123.3(3) . .
C29 K1 C10 Si3 58.7(3) 2_565 .
C30 K1 C10 Si3 -50.1(16) 2_565 .
C12 K1 C10 Si3 148.4(2) . .
C28 K1 C10 Si3 37.6(2) 2_565 .
O1 K1 C10 Ba1 79.94(17) . .
C11 K1 C10 Ba1 -58.5(2) . .
C29 K1 C10 Ba1 -123.1(2) 2_565 .
C30 K1 C10 Ba1 128.1(15) 2_565 .
C12 K1 C10 Ba1 -33.42(14) . .
C28 K1 C10 Ba1 -144.17(13) 2_565 .
Si3 C10 C11 C12 -170.9(3) . .
Ba1 C10 C11 C12 62.1(4) . .
K1 C10 C11 C12 -71.3(4) . .
Si3 C10 C11 K1 -99.6(3) . .
Ba1 C10 C11 K1 133.40(10) . .
Si3 C10 C11 Ba1 127.0(3) . .
K1 C10 C11 Ba1 -133.40(10) . .
O1 K1 C11 C12 90.6(2) . .
C29 K1 C11 C12 -79.9(3) 2_565 .
C10 K1 C11 C12 134.0(4) . .
C30 K1 C11 C12 -47.3(4) 2_565 .
C28 K1 C11 C12 -110.7(2) 2_565 .
O1 K1 C11 C10 -43.4(2) . .
C29 K1 C11 C10 146.2(2) 2_565 .
C30 K1 C11 C10 178.8(3) 2_565 .
C12 K1 C11 C10 -134.0(4) . .
C28 K1 C11 C10 115.3(2) 2_565 .
O1 K1 C11 Ba1 22.1(2) . .
C29 K1 C11 Ba1 -148.38(15) 2_565 .
C10 K1 C11 Ba1 65.4(2) . .
C30 K1 C11 Ba1 -115.8(3) 2_565 .
C12 K1 C11 Ba1 -68.5(2) . .
C28 K1 C11 Ba1 -179.25(13) 2_565 .
C21 Ba1 C11 C12 -25.3(3) . .
C19 Ba1 C11 C12 38.9(3) . .
C20 Ba1 C11 C12 7.4(3) . .
C2 Ba1 C11 C12 -177.0(2) . .
C10 Ba1 C11 C12 -137.0(4) . .
C3 Ba1 C11 C12 151.8(2) . .
C1 Ba1 C11 C12 -147.6(2) . .
C21 Ba1 C11 C10 111.7(2) . .
C19 Ba1 C11 C10 175.8(2) . .
C20 Ba1 C11 C10 144.3(2) . .
C2 Ba1 C11 C10 -40.1(3) . .
C12 Ba1 C11 C10 137.0(4) . .
C3 Ba1 C11 C10 -71.3(2) . .
C1 Ba1 C11 C10 -10.6(3) . .
C21 Ba1 C11 K1 45.6(2) . .
C19 Ba1 C11 K1 109.75(19) . .
C20 Ba1 C11 K1 78.25(19) . .
C2 Ba1 C11 K1 -106.16(17) . .
C12 Ba1 C11 K1 70.9(2) . .
C10 Ba1 C11 K1 -66.1(2) . .
C3 Ba1 C11 K1 -137.36(15) . .
C1 Ba1 C11 K1 -76.7(2) . .
C10 C11 C12 Si4 177.2(3) . .
K1 C11 C12 Si4 107.4(3) . .
Ba1 C11 C12 Si4 -120.6(3) . .
C10 C11 C12 Ba1 -62.2(4) . .
K1 C11 C12 Ba1 -131.94(10) . .
C10 C11 C12 K1 69.7(4) . .
Ba1 C11 C12 K1 131.94(10) . .
C21 Ba1 C12 C11 158.4(2) . .
C19 Ba1 C12 C11 -149.8(2) . .
C20 Ba1 C12 C11 -173.6(2) . .
C2 Ba1 C12 C11 4.8(3) . .
C10 Ba1 C12 C11 23.9(2) . .
C3 Ba1 C12 C11 -43.2(3) . .
C1 Ba1 C12 C11 61.1(4) . .
C21 Ba1 C12 Si4 -80.2(2) . .
C19 Ba1 C12 Si4 -28.5(3) . .
C20 Ba1 C12 Si4 -52.3(2) . .
C11 Ba1 C12 Si4 121.3(4) . .
C2 Ba1 C12 Si4 126.2(2) . .
C10 Ba1 C12 Si4 145.2(3) . .
C3 Ba1 C12 Si4 78.1(3) . .
C1 Ba1 C12 Si4 -177.56(16) . .
C21 Ba1 C12 K1 102.54(17) . .
C19 Ba1 C12 K1 154.30(16) . .
C20 Ba1 C12 K1 130.47(16) . .
C11 Ba1 C12 K1 -55.9(2) . .
C2 Ba1 C12 K1 -51.1(3) . .
C10 Ba1 C12 K1 -32.04(13) . .
C3 Ba1 C12 K1 -99.1(2) . .
C1 Ba1 C12 K1 5.2(3) . .
O1 K1 C12 C11 -96.4(2) . .
C29 K1 C12 C11 122.4(2) 2_565 .
C10 K1 C12 C11 -25.7(2) . .
C30 K1 C12 C11 156.2(2) 2_565 .
C28 K1 C12 C11 89.3(2) 2_565 .
O1 K1 C12 Si4 144.26(19) . .
C11 K1 C12 Si4 -119.3(3) . .
C29 K1 C12 Si4 3.1(3) 2_565 .
C10 K1 C12 Si4 -145.0(3) . .
C30 K1 C12 Si4 36.9(3) 2_565 .
C28 K1 C12 Si4 -30.0(3) 2_565 .
O1 K1 C12 Ba1 -38.30(19) . .
C11 K1 C12 Ba1 58.1(2) . .
C29 K1 C12 Ba1 -179.48(13) 2_565 .
C10 K1 C12 Ba1 32.43(13) . .
C30 K1 C12 Ba1 -145.70(14) 2_565 .
C28 K1 C12 Ba1 147.41(13) 2_565 .
C11 C10 Si3 C14 -21.1(4) . .
Ba1 C10 Si3 C14 78.8(3) . .
K1 C10 Si3 C14 -103.1(2) . .
C11 C10 Si3 C13 -145.2(4) . .
Ba1 C10 Si3 C13 -45.3(3) . .
K1 C10 Si3 C13 132.9(3) . .
C11 C10 Si3 C15 96.5(4) . .
Ba1 C10 Si3 C15 -163.6(3) . .
K1 C10 Si3 C15 14.6(3) . .
C11 C12 Si4 C18 -67.8(5) . .
Ba1 C12 Si4 C18 -162.5(3) . .
K1 C12 Si4 C18 14.9(4) . .
C11 C12 Si4 C16 52.8(5) . .
Ba1 C12 Si4 C16 -41.9(4) . .
K1 C12 Si4 C16 135.5(4) . .
C11 C12 Si4 C17 172.4(3) . .
Ba1 C12 Si4 C17 77.7(3) . .
K1 C12 Si4 C17 -104.9(3) . .
C21 Ba1 C19 C20 23.0(2) . .
C11 Ba1 C19 C20 -78.4(3) . .
C2 Ba1 C19 C20 131.7(3) . .
C12 Ba1 C19 C20 -61.2(3) . .
C10 Ba1 C19 C20 -73.6(4) . .
C3 Ba1 C19 C20 152.9(3) . .
C1 Ba1 C19 C20 106.1(3) . .
C21 Ba1 C19 Si5 149.2(3) . .
C20 Ba1 C19 Si5 126.2(4) . .
C11 Ba1 C19 Si5 47.8(3) . .
C2 Ba1 C19 Si5 -102.1(3) . .
C12 Ba1 C19 Si5 65.0(3) . .
C10 Ba1 C19 Si5 52.6(5) . .
C3 Ba1 C19 Si5 -80.8(3) . .
C1 Ba1 C19 Si5 -127.7(3) . .
Si5 C19 C20 C21 174.3(4) . .
Ba1 C19 C20 C21 -54.0(4) . .
Si5 C19 C20 Ba1 -131.7(4) . .
C21 Ba1 C20 C19 -139.2(4) . .
C11 Ba1 C20 C19 120.3(3) . .
C2 Ba1 C20 C19 -55.6(3) . .
C12 Ba1 C20 C19 123.5(3) . .
C10 Ba1 C20 C19 144.3(2) . .
C3 Ba1 C20 C19 -28.5(3) . .
C1 Ba1 C20 C19 -77.2(3) . .
C19 Ba1 C20 C21 139.2(4) . .
C11 Ba1 C20 C21 -100.5(3) . .
C2 Ba1 C20 C21 83.6(3) . .
C12 Ba1 C20 C21 -97.2(3) . .
C10 Ba1 C20 C21 -76.5(3) . .
C3 Ba1 C20 C21 110.7(3) . .
C1 Ba1 C20 C21 62.0(3) . .
C19 C20 C21 Si6 -178.0(7) . .
Ba1 C20 C21 Si6 127.4(7) . .
C19 C20 C21 Ba1 54.6(4) . .
C19 Ba1 C21 C20 -22.5(2) . .
C11 Ba1 C21 C20 96.6(3) . .
C2 Ba1 C21 C20 -108.6(3) . .
C12 Ba1 C21 C20 85.5(3) . .
C10 Ba1 C21 C20 128.3(3) . .
C3 Ba1 C21 C20 -80.6(3) . .
C1 Ba1 C21 C20 -119.5(3) . .
C19 Ba1 C21 Si6 -147.8(6) . .
C20 Ba1 C21 Si6 -125.2(6) . .
C11 Ba1 C21 Si6 -28.6(5) . .
C2 Ba1 C21 Si6 126.1(5) . .
C12 Ba1 C21 Si6 -39.7(5) . .
C10 Ba1 C21 Si6 3.1(6) . .
C3 Ba1 C21 Si6 154.1(5) . .
C1 Ba1 C21 Si6 115.2(5) . .
C20 C19 Si5 C24 -108.7(4) . .
Ba1 C19 Si5 C24 146.2(3) . .
C20 C19 Si5 C22 11.5(5) . .
Ba1 C19 Si5 C22 -93.6(3) . .
C20 C19 Si5 C23 133.0(4) . .
Ba1 C19 Si5 C23 27.9(4) . .
C20 C21 Si6 C26 -50.4(13) . .
Ba1 C21 Si6 C26 52.3(13) . .
C20 C21 Si6 C25 -177.3(9) . .
Ba1 C21 Si6 C25 -74.6(10) . .
C20 C21 Si6 C27 72.0(10) . .
Ba1 C21 Si6 C27 174.7(8) . .
C39 Ba2 C28 C29 120.9(2) . .
C38 Ba2 C28 C29 149.1(2) . .
C37 Ba2 C28 C29 174.5(2) . .
C2 Ba2 C28 C29 -51.2(3) . .
C30 Ba2 C28 C29 24.2(2) . .
C1 Ba2 C28 C29 -82.1(2) . .
C3 Ba2 C28 C29 -22.8(3) . .
C39 Ba2 C28 Si7 -116.0(2) . .
C38 Ba2 C28 Si7 -87.7(2) . .
C37 Ba2 C28 Si7 -62.3(2) . .
C29 Ba2 C28 Si7 123.2(3) . .
C2 Ba2 C28 Si7 71.9(2) . .
C30 Ba2 C28 Si7 147.4(2) . .
C1 Ba2 C28 Si7 41.1(2) . .
C3 Ba2 C28 Si7 100.3(3) . .
C39 Ba2 C28 K1 66.35(18) . 2_564
C38 Ba2 C28 K1 94.57(16) . 2_564
C37 Ba2 C28 K1 119.97(16) . 2_564
C29 Ba2 C28 K1 -54.5(2) . 2_564
C2 Ba2 C28 K1 -105.75(16) . 2_564
C30 Ba2 C28 K1 -30.28(13) . 2_564
C1 Ba2 C28 K1 -136.60(13) . 2_564
C3 Ba2 C28 K1 -77.3(3) . 2_564
Si7 C28 C29 C30 178.3(3) . .
Ba2 C28 C29 C30 -63.9(4) . .
K1 C28 C29 C30 69.8(4) 2_564 .
Si7 C28 C29 Ba2 -117.8(3) . .
K1 C28 C29 Ba2 133.69(10) 2_564 .
Si7 C28 C29 K1 108.5(3) . 2_564
Ba2 C28 C29 K1 -133.69(10) . 2_564
C39 Ba2 C29 C28 -69.2(3) . .
C38 Ba2 C29 C28 -37.5(3) . .
C37 Ba2 C29 C28 -8.1(3) . .
C2 Ba2 C29 C28 141.4(2) . .
C30 Ba2 C29 C28 -136.1(4) . .
C1 Ba2 C29 C28 112.0(2) . .
C3 Ba2 C29 C28 167.3(2) . .
C39 Ba2 C29 C30 66.8(3) . .
C38 Ba2 C29 C30 98.6(3) . .
C37 Ba2 C29 C30 128.0(3) . .
C2 Ba2 C29 C30 -82.6(2) . .
C28 Ba2 C29 C30 136.1(4) . .
C1 Ba2 C29 C30 -111.9(2) . .
C3 Ba2 C29 C30 -56.6(3) . .
C39 Ba2 C29 K1 1.1(2) . 2_564
C38 Ba2 C29 K1 32.8(2) . 2_564
C37 Ba2 C29 K1 62.3(3) . 2_564
C2 Ba2 C29 K1 -148.29(16) . 2_564
C28 Ba2 C29 K1 70.3(2) . 2_564
C30 Ba2 C29 K1 -65.7(2) . 2_564
C1 Ba2 C29 K1 -177.67(15) . 2_564
C3 Ba2 C29 K1 -122.32(16) . 2_564
C28 C29 C30 Si8 -170.4(3) . .
Ba2 C29 C30 Si8 126.4(3) . .
K1 C29 C30 Si8 -98.7(3) 2_564 .
C28 C29 C30 Ba2 63.2(4) . .
K1 C29 C30 Ba2 134.92(10) 2_564 .
C28 C29 C30 K1 -71.7(4) . 2_564
Ba2 C29 C30 K1 -134.92(10) . 2_564
C39 Ba2 C30 C29 -122.8(3) . .
C38 Ba2 C30 C29 -99.9(3) . .
C37 Ba2 C30 C29 -90.9(3) . .
C2 Ba2 C30 C29 107.4(2) . .
C28 Ba2 C30 C29 -24.4(2) . .
C1 Ba2 C30 C29 82.0(2) . .
C3 Ba2 C30 C29 135.2(2) . .
C39 Ba2 C30 Si8 117.6(2) . .
C38 Ba2 C30 Si8 140.4(2) . .
C37 Ba2 C30 Si8 149.5(2) . .
C29 Ba2 C30 Si8 -119.6(4) . .
C2 Ba2 C30 Si8 -12.2(3) . .
C28 Ba2 C30 Si8 -144.0(3) . .
C1 Ba2 C30 Si8 -37.6(3) . .
C3 Ba2 C30 Si8 15.6(3) . .
C39 Ba2 C30 K1 -66.12(19) . 2_564
C38 Ba2 C30 K1 -43.3(2) . 2_564
C37 Ba2 C30 K1 -34.2(3) . 2_564
C29 Ba2 C30 K1 56.7(2) . 2_564
C2 Ba2 C30 K1 164.09(15) . 2_564
C28 Ba2 C30 K1 32.32(13) . 2_564
C1 Ba2 C30 K1 138.73(14) . 2_564
C3 Ba2 C30 K1 -168.11(14) . 2_564
C29 C28 Si7 C31 10.5(4) . .
Ba2 C28 Si7 C31 -83.6(2) . .
K1 C28 Si7 C31 94.2(2) 2_564 .
C29 C28 Si7 C33 -110.1(4) . .
Ba2 C28 Si7 C33 155.8(3) . .
K1 C28 Si7 C33 -26.3(3) 2_564 .
C29 C28 Si7 C32 132.5(4) . .
Ba2 C28 Si7 C32 38.4(3) . .
K1 C28 Si7 C32 -143.7(3) 2_564 .
C29 C30 Si8 C35 -48.3(4) . .
Ba2 C30 Si8 C35 47.5(3) . .
K1 C30 Si8 C35 -129.4(2) 2_564 .
C29 C30 Si8 C36 -171.9(4) . .
Ba2 C30 Si8 C36 -76.0(3) . .
K1 C30 Si8 C36 107.1(2) 2_564 .
C29 C30 Si8 C34 70.1(4) . .
Ba2 C30 Si8 C34 165.9(3) . .
K1 C30 Si8 C34 -10.9(3) 2_564 .
C39 Ba2 C37 C38 24.7(3) . .
C29 Ba2 C37 C38 -62.6(4) . .
C2 Ba2 C37 C38 145.7(3) . .
C28 Ba2 C37 C38 -66.6(3) . .
C30 Ba2 C37 C38 -16.6(4) . .
C1 Ba2 C37 C38 169.5(3) . .
C3 Ba2 C37 C38 121.1(3) . .
C39 Ba2 C37 Si9 149.3(3) . .
C38 Ba2 C37 Si9 124.7(4) . .
C29 Ba2 C37 Si9 62.1(3) . .
C2 Ba2 C37 Si9 -89.6(3) . .
C28 Ba2 C37 Si9 58.1(3) . .
C30 Ba2 C37 Si9 108.1(3) . .
C1 Ba2 C37 Si9 -65.9(3) . .
C3 Ba2 C37 Si9 -114.3(3) . .
Si9 C37 C38 C39 173.7(4) . .
Ba2 C37 C38 C39 -59.4(5) . .
Si9 C37 C38 Ba2 -126.9(4) . .
C39 Ba2 C38 C37 -136.0(4) . .
C29 Ba2 C38 C37 137.9(3) . .
C2 Ba2 C38 C37 -40.8(3) . .
C28 Ba2 C38 C37 121.6(3) . .
C30 Ba2 C38 C37 170.3(3) . .
C1 Ba2 C38 C37 -11.6(3) . .
C3 Ba2 C38 C37 -62.1(3) . .
C37 Ba2 C38 C39 136.0(4) . .
C29 Ba2 C38 C39 -86.1(3) . .
C2 Ba2 C38 C39 95.2(3) . .
C28 Ba2 C38 C39 -102.4(3) . .
C30 Ba2 C38 C39 -53.7(3) . .
C1 Ba2 C38 C39 124.4(3) . .
C3 Ba2 C38 C39 73.9(3) . .
C37 C38 C39 Si10 -176.9(4) . .
Ba2 C38 C39 Si10 122.2(4) . .
C37 C38 C39 Ba2 60.9(5) . .
C37 Ba2 C39 C38 -24.3(3) . .
C29 Ba2 C39 C38 110.8(3) . .
C2 Ba2 C39 C38 -102.0(3) . .
C28 Ba2 C39 C38 84.7(3) . .
C30 Ba2 C39 C38 136.1(3) . .
C1 Ba2 C39 C38 -70.6(3) . .
C3 Ba2 C39 C38 -110.7(3) . .
C38 Ba2 C39 Si10 -123.1(5) . .
C37 Ba2 C39 Si10 -147.4(4) . .
C29 Ba2 C39 Si10 -12.3(4) . .
C2 Ba2 C39 Si10 134.9(3) . .
C28 Ba2 C39 Si10 -38.4(3) . .
C30 Ba2 C39 Si10 13.0(3) . .
C1 Ba2 C39 Si10 166.3(2) . .
C3 Ba2 C39 Si10 126.2(3) . .
C38 C37 Si9 C40 -107.9(5) . .
Ba2 C37 Si9 C40 152.6(3) . .
C38 C37 Si9 C41 14.7(5) . .
Ba2 C37 Si9 C41 -84.8(3) . .
C38 C37 Si9 C42 135.5(4) . .
Ba2 C37 Si9 C42 36.0(3) . .
C38 C39 Si10 C45 71.1(5) . .
Ba2 C39 Si10 C45 169.0(3) . .
C38 C39 Si10 C44 -49.1(5) . .
Ba2 C39 Si10 C44 48.8(4) . .
C38 C39 Si10 C43 -169.0(5) . .
Ba2 C39 Si10 C43 -71.1(4) . .
C11 K1 O1 C49 -102.8(8) . .
C29 K1 O1 C49 69.8(8) 2_565 .
C10 K1 O1 C49 -120.9(8) . .
C30 K1 O1 C49 62.2(8) 2_565 .
C12 K1 O1 C49 -75.9(8) . .
C28 K1 O1 C49 98.7(8) 2_565 .
C11 K1 O1 C46 75.8(7) . .
C29 K1 O1 C46 -111.5(6) 2_565 .
C10 K1 O1 C46 57.8(6) . .
C30 K1 O1 C46 -119.1(6) 2_565 .
C12 K1 O1 C46 102.8(6) . .
C28 K1 O1 C46 -82.6(7) 2_565 .
C49 O1 C46 C47 -7.4(12) . .
K1 O1 C46 C47 173.7(6) . .
O1 C46 C47 C48 19.9(12) . .
C46 C47 C48 C49 -24.3(12) . .
C46 O1 C49 C48 -8.2(12) . .
K1 O1 C49 C48 170.6(6) . .
C47 C48 C49 O1 21.3(13) . .
