#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:02:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178546 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/53/4065371.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_4065371
loop_
_publ_author_name
'Nicholson, Brian K.'
'Clark, Christopher J.'
'Wright, Cody E.'
'Telfer, Shane G.'
'Groutso, Tania'
_publ_section_title
;
 New Sb12and Sb14Polyoxometalate Frameworks Derived from Arylstibonic
 Acids: [LiH3(p-MeC6H4Sb)12O28]4--and [BaH10(p-MeC6H4Sb)14O34]
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6612
_journal_paper_doi               10.1021/om200739a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C98 H108 Ba O34 Sb14, 4(H2 O)'
_chemical_formula_sum            'C98 H114 Ba O38 Sb14'
_chemical_formula_weight         3741.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.274(7)
_cell_angle_beta                 104.929(7)
_cell_angle_gamma                97.805(7)
_cell_formula_units_Z            2
_cell_length_a                   15.7738(7)
_cell_length_b                   16.6220(8)
_cell_length_c                   23.8580(17)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.8
_cell_measurement_theta_min      6.6
_cell_volume                     5755.0(7)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1298
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31362
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         6.60
_exptl_absorpt_coefficient_mu    28.860
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11072
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+53.3298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                7473
_reflns_number_total             11072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200739a_si_002.cif
_cod_data_source_block           cscocb13
_cod_original_cell_volume        5755.0(6)
_cod_database_code               4065371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.07829(9) 0.13395(8) 0.69077(6) 0.0697(5) Uani 1 1 d . . .
Sb1 Sb -0.14383(11) 0.02920(10) 0.71800(7) 0.0796(5) Uani 1 1 d . . .
Sb2 Sb 0.34695(10) 0.32657(9) 0.73087(7) 0.0677(5) Uani 1 1 d . . .
Sb3 Sb 0.25709(10) 0.30208(9) 0.85648(7) 0.0764(5) Uani 1 1 d . . .
Sb4 Sb 0.27304(10) 0.16996(9) 0.61509(7) 0.0708(5) Uani 1 1 d . . .
Sb5 Sb 0.34144(10) 0.14475(9) 0.75265(7) 0.0675(5) Uani 1 1 d . . .
Sb6 Sb -0.13563(10) 0.22578(10) 0.71142(7) 0.0751(5) Uani 1 1 d . . .
Sb7 Sb -0.05792(10) 0.23321(9) 0.58297(7) 0.0738(5) Uani 1 1 d . . .
Sb8 Sb 0.02510(11) 0.39735(10) 0.69121(8) 0.0849(6) Uani 1 1 d . . .
Sb9 Sb 0.17872(10) -0.03253(9) 0.74946(7) 0.0727(5) Uani 1 1 d . . .
Sb10 Sb -0.07663(12) 0.18185(12) 0.83727(8) 0.0937(6) Uani 1 1 d . . .
Sb11 Sb 0.15229(10) 0.33708(9) 0.61370(7) 0.0761(5) Uani 1 1 d . . .
Sb12 Sb 0.24579(11) 0.10980(10) 0.87289(7) 0.0783(5) Uani 1 1 d . . .
Sb13 Sb 0.04364(11) 0.01323(11) 0.83411(8) 0.0870(6) Uani 1 1 d . . .
Sb14 Sb 0.07935(10) 0.35863(9) 0.82396(7) 0.0742(5) Uani 1 1 d . . .
O1 O -0.2239(9) 0.1089(8) 0.6848(6) 0.071(4) Uani 1 1 d . . .
O2 O 0.1957(9) 0.3913(8) 0.8871(6) 0.074(4) Uani 1 1 d . . .
O3 O 0.3622(9) 0.1117(8) 0.6697(6) 0.068(4) Uani 1 1 d . . .
O4 O 0.0652(10) 0.2860(8) 0.6545(6) 0.081(5) Uani 1 1 d . . .
O5 O 0.1303(9) 0.0690(8) 0.7969(7) 0.081(5) Uani 1 1 d . . .
O6 O 0.1809(9) 0.0711(8) 0.6024(6) 0.069(4) Uani 1 1 d . . .
O7 O 0.3042(8) 0.3611(8) 0.8034(6) 0.063(4) Uani 1 1 d . . .
O8 O 0.2760(9) 0.0095(8) 0.8263(6) 0.073(4) Uani 1 1 d . . .
O9 O 0.4206(9) 0.2541(9) 0.7714(6) 0.074(4) Uani 1 1 d . . .
O10 O 0.1613(9) 0.0487(9) 0.9004(7) 0.090(5) Uani 1 1 d . . .
O11 O 0.2953(8) 0.1866(8) 0.8239(6) 0.065(4) Uani 1 1 d . . .
O12 O 0.1762(8) 0.2252(8) 0.5866(7) 0.073(4) Uani 1 1 d . . .
O13 O 0.1383(8) 0.2654(8) 0.7921(6) 0.066(4) Uani 1 1 d . . .
O14 O -0.0419(10) -0.0170(10) 0.7529(7) 0.098(5) Uani 1 1 d . . .
O15 O 0.0986(9) -0.0872(8) 0.7932(7) 0.079(5) Uani 1 1 d . . .
O16 O -0.0103(10) 0.1286(9) 0.5661(7) 0.084(5) Uani 1 1 d . . .
O17 O -0.0809(9) 0.3392(8) 0.6212(7) 0.072(4) Uani 1 1 d . . .
O18 O 0.2596(8) 0.2059(8) 0.7028(6) 0.060(4) Uani 1 1 d . . .
O19 O 0.1264(10) 0.4202(9) 0.7678(7) 0.095(5) Uani 1 1 d . . .
O20 O -0.1525(9) 0.2483(9) 0.7925(6) 0.080(5) Uani 1 1 d . . .
O21 O -0.1054(8) 0.1810(8) 0.6392(6) 0.068(4) Uani 1 1 d . . .
O22 O 0.2505(10) 0.3723(9) 0.6891(6) 0.079(5) Uani 1 1 d . . .
O23 O 0.2046(8) 0.2187(8) 0.8968(6) 0.070(4) Uani 1 1 d . . .
O24 O 0.0282(9) 0.2871(9) 0.5425(6) 0.083(5) Uani 1 1 d . . .
O25 O -0.1007(9) 0.0170(9) 0.6464(6) 0.073(4) Uani 1 1 d . . .
O26 O -0.0262(9) 0.3229(9) 0.7425(6) 0.076(4) Uani 1 1 d . . .
O27 O -0.0585(9) 0.1523(10) 0.7506(7) 0.082(5) Uani 1 1 d . . .
O28 O 0.0192(12) 0.1238(11) 0.8645(8) 0.116(6) Uiso 1 1 d . . .
O29 O 0.0708(9) -0.0449(7) 0.6807(6) 0.064(4) Uani 1 1 d . . .
O30 O 0.2397(8) 0.0481(7) 0.7161(6) 0.061(4) Uani 1 1 d . . .
O31 O 0.1022(9) 0.4347(8) 0.6457(7) 0.076(5) Uani 1 1 d . . .
O32 O -0.1644(9) 0.0749(9) 0.7967(6) 0.080(5) Uani 1 1 d . . .
O33 O 0.0268(10) 0.2818(13) 0.8621(8) 0.130(8) Uani 1 1 d . . .
O34 O 0.3627(8) 0.2722(7) 0.6512(6) 0.052(3) Uani 1 1 d . . .
C11 C -0.2420(10) -0.0850(8) 0.6855(8) 0.093(7) Uiso 1 1 d GU . .
C12 C -0.2461(10) -0.1426(11) 0.6319(7) 0.102(7) Uiso 1 1 d GU A .
H12 H -0.2077 -0.1291 0.6091 0.122 Uiso 1 1 calc R . .
C13 C -0.3064(12) -0.2198(10) 0.6117(6) 0.102(8) Uiso 1 1 d GU A .
H13 H -0.3092 -0.2591 0.5751 0.123 Uiso 1 1 calc R . .
C14 C -0.3626(10) -0.2394(8) 0.6451(8) 0.105(8) Uiso 1 1 d GDU A .
C15 C -0.3584(10) -0.1819(11) 0.6987(7) 0.103(8) Uiso 1 1 d GU A .
H15 H -0.3968 -0.1954 0.7216 0.124 Uiso 1 1 calc R . .
C16 C -0.2981(12) -0.1047(10) 0.7189(6) 0.096(7) Uiso 1 1 d GU A .
H16 H -0.2953 -0.0654 0.7555 0.115 Uiso 1 1 calc R . .
C17 C -0.4305(19) -0.3293(14) 0.6229(14) 0.147(12) Uiso 1 1 d DU . .
H17A H -0.4251 -0.3621 0.5847 0.221 Uiso 1 1 calc R A .
H17B H -0.4921 -0.3206 0.6171 0.221 Uiso 1 1 calc R . .
H17C H -0.4160 -0.3600 0.6534 0.221 Uiso 1 1 calc R . .
C21 C 0.4486(10) 0.4356(9) 0.7599(7) 0.083(7) Uiso 1 1 d GU . .
C22 C 0.5313(12) 0.4390(9) 0.8000(7) 0.092(7) Uiso 1 1 d GU A .
H22 H 0.5416 0.3921 0.8155 0.110 Uiso 1 1 calc R . .
C23 C 0.5988(9) 0.5108(11) 0.8176(7) 0.102(8) Uiso 1 1 d GU A .
H23 H 0.6553 0.5131 0.8450 0.122 Uiso 1 1 calc R . .
C24 C 0.5837(11) 0.5793(9) 0.7950(8) 0.109(8) Uiso 1 1 d GDU A .
C25 C 0.5010(13) 0.5760(9) 0.7549(8) 0.125(9) Uiso 1 1 d GU A .
H25 H 0.4907 0.6228 0.7395 0.150 Uiso 1 1 calc R . .
C26 C 0.4335(10) 0.5041(12) 0.7374(7) 0.108(8) Uiso 1 1 d GU A .
H26 H 0.3770 0.5018 0.7100 0.129 Uiso 1 1 calc R . .
C27 C 0.6635(16) 0.6588(15) 0.8158(13) 0.133(11) Uiso 1 1 d DU . .
H27A H 0.6439 0.7024 0.7971 0.199 Uiso 1 1 calc R A .
H27B H 0.7145 0.6419 0.8033 0.199 Uiso 1 1 calc R . .
H27C H 0.6816 0.6811 0.8598 0.199 Uiso 1 1 calc R . .
C31 C 0.3767(8) 0.3477(9) 0.9287(5) 0.069(6) Uiso 1 1 d GU . .
C32 C 0.3704(8) 0.3910(9) 0.9842(7) 0.082(7) Uiso 1 1 d GU A .
H32 H 0.3140 0.4009 0.9881 0.099 Uiso 1 1 calc R . .
C33 C 0.4466(10) 0.4200(8) 1.0340(5) 0.085(7) Uiso 1 1 d GU A .
H33 H 0.4422 0.4496 1.0719 0.102 Uiso 1 1 calc R . .
C34 C 0.5291(8) 0.4056(9) 1.0283(5) 0.076(6) Uiso 1 1 d GDU A .
C35 C 0.5354(8) 0.3622(9) 0.9728(7) 0.087(7) Uiso 1 1 d GU A .
H35 H 0.5918 0.3523 0.9689 0.105 Uiso 1 1 calc R . .
C36 C 0.4592(10) 0.3332(8) 0.9230(5) 0.070(6) Uiso 1 1 d GU A .
H36 H 0.4636 0.3036 0.8851 0.084 Uiso 1 1 calc R . .
C37 C 0.6121(13) 0.4321(14) 1.0855(8) 0.085(7) Uiso 1 1 d DU . .
H37A H 0.5954 0.4614 1.1203 0.128 Uiso 1 1 calc R A .
H37B H 0.6600 0.4699 1.0793 0.128 Uiso 1 1 calc R . .
H37C H 0.6333 0.3816 1.0930 0.128 Uiso 1 1 calc R . .
C41 C 0.3176(11) 0.1252(10) 0.5419(6) 0.074(6) Uiso 1 1 d GU . .
C42 C 0.2736(9) 0.0476(10) 0.5007(8) 0.101(8) Uiso 1 1 d GU A .
H42 H 0.2166 0.0212 0.5011 0.121 Uiso 1 1 calc R . .
C43 C 0.3132(12) 0.0088(8) 0.4590(7) 0.108(8) Uiso 1 1 d GU A .
H43 H 0.2832 -0.0441 0.4308 0.130 Uiso 1 1 calc R . .
C44 C 0.3967(12) 0.0475(11) 0.4584(7) 0.088(7) Uiso 1 1 d GDU A .
C45 C 0.4407(9) 0.1250(11) 0.4997(8) 0.111(8) Uiso 1 1 d GU A .
H45 H 0.4978 0.1515 0.4993 0.134 Uiso 1 1 calc R . .
C46 C 0.4012(11) 0.1639(8) 0.5414(7) 0.101(8) Uiso 1 1 d GU A .
H46 H 0.4312 0.2168 0.5696 0.122 Uiso 1 1 calc R . .
C47 C 0.4427(17) 0.0038(15) 0.4124(10) 0.108(9) Uiso 1 1 d DU . .
H47A H 0.4039 -0.0504 0.3872 0.162 Uiso 1 1 calc R A .
H47B H 0.5004 -0.0058 0.4344 0.162 Uiso 1 1 calc R . .
H47C H 0.4526 0.0403 0.3868 0.162 Uiso 1 1 calc R . .
C51 C 0.4438(9) 0.0878(9) 0.7905(6) 0.066(6) Uiso 1 1 d GU . .
C52 C 0.5177(11) 0.1366(7) 0.8377(7) 0.093(7) Uiso 1 1 d GU A .
H52 H 0.5222 0.1957 0.8519 0.111 Uiso 1 1 calc R . .
C53 C 0.5849(9) 0.0989(9) 0.8640(6) 0.089(7) Uiso 1 1 d GU A .
H53 H 0.6354 0.1322 0.8963 0.107 Uiso 1 1 calc R . .
C54 C 0.5783(9) 0.0123(10) 0.8432(7) 0.080(6) Uiso 1 1 d GDU A .
C55 C 0.5044(11) -0.0365(7) 0.7960(7) 0.084(7) Uiso 1 1 d GU A .
H55 H 0.4999 -0.0957 0.7818 0.101 Uiso 1 1 calc R . .
C56 C 0.4372(8) 0.0012(9) 0.7696(6) 0.086(7) Uiso 1 1 d GU A .
H56 H 0.3867 -0.0322 0.7374 0.103 Uiso 1 1 calc R . .
C57 C 0.6503(14) -0.0329(15) 0.8744(10) 0.098(8) Uiso 1 1 d DU . .
H57A H 0.6339 -0.0936 0.8540 0.146 Uiso 1 1 calc R A .
H57B H 0.6527 -0.0239 0.9169 0.146 Uiso 1 1 calc R . .
H57C H 0.7091 -0.0094 0.8718 0.146 Uiso 1 1 calc R . .
C61 C -0.2386(8) 0.2848(9) 0.6792(7) 0.081(6) Uiso 1 1 d GU . .
C62 C -0.2954(10) 0.2543(8) 0.6204(6) 0.081(6) Uiso 1 1 d GU A .
H62 H -0.2847 0.2084 0.5929 0.097 Uiso 1 1 calc R . .
C63 C -0.3679(9) 0.2911(9) 0.6016(5) 0.080(6) Uiso 1 1 d GU A .
H63 H -0.4067 0.2703 0.5614 0.096 Uiso 1 1 calc R . .
C64 C -0.3836(8) 0.3583(9) 0.6417(7) 0.078(6) Uiso 1 1 d GDU A .
C65 C -0.3268(11) 0.3888(8) 0.7006(6) 0.094(7) Uiso 1 1 d GU A .
H65 H -0.3375 0.4347 0.7280 0.113 Uiso 1 1 calc R . .
C66 C -0.2543(9) 0.3520(9) 0.7193(5) 0.083(7) Uiso 1 1 d GU A .
H66 H -0.2155 0.3728 0.7595 0.100 Uiso 1 1 calc R . .
C67 C -0.4674(13) 0.3982(15) 0.6209(11) 0.098(8) Uiso 1 1 d DU . .
H67A H -0.4689 0.4442 0.6545 0.147 Uiso 1 1 calc R A .
H67B H -0.5224 0.3548 0.6083 0.147 Uiso 1 1 calc R . .
H67C H -0.4629 0.4205 0.5869 0.147 Uiso 1 1 calc R . .
C71 C -0.1735(8) 0.2067(10) 0.5089(6) 0.067(6) Uiso 1 1 d GU . .
C72 C -0.2028(10) 0.1282(8) 0.4664(7) 0.091(7) Uiso 1 1 d GU A .
H72 H -0.1685 0.0858 0.4691 0.109 Uiso 1 1 calc R . .
C73 C -0.2823(11) 0.1119(8) 0.4198(6) 0.096(7) Uiso 1 1 d GU A .
H73 H -0.3024 0.0583 0.3907 0.115 Uiso 1 1 calc R . .
C74 C -0.3326(8) 0.1740(11) 0.4158(6) 0.094(7) Uiso 1 1 d GDU A .
C75 C -0.3033(10) 0.2525(9) 0.4584(7) 0.093(7) Uiso 1 1 d GU A .
H75 H -0.3376 0.2950 0.4557 0.112 Uiso 1 1 calc R . .
C76 C -0.2238(10) 0.2689(7) 0.5049(6) 0.089(7) Uiso 1 1 d GU A .
H76 H -0.2037 0.3225 0.5340 0.106 Uiso 1 1 calc R . .
C77 C -0.4243(13) 0.1571(16) 0.3662(10) 0.111(9) Uiso 1 1 d DU . .
H77A H -0.4364 0.0997 0.3395 0.167 Uiso 1 1 calc R A .
H77B H -0.4221 0.1980 0.3426 0.167 Uiso 1 1 calc R . .
H77C H -0.4721 0.1628 0.3853 0.167 Uiso 1 1 calc R . .
C81A C -0.029(3) 0.5062(17) 0.7226(15) 0.073(9) Uiso 0.50 1 d PGU A 1
C82A C -0.120(2) 0.5026(18) 0.7003(16) 0.091(9) Uiso 0.50 1 d PGU A 1
C83A C -0.1537(17) 0.576(3) 0.7112(17) 0.103(10) Uiso 0.50 1 d PGU A 1
C84A C -0.096(3) 0.6525(19) 0.7444(16) 0.093(10) Uiso 0.50 1 d PGDU A 1
C85A C -0.005(2) 0.6561(17) 0.7668(15) 0.096(10) Uiso 0.50 1 d PGU A 1
C86A C 0.0291(17) 0.583(2) 0.7559(15) 0.085(9) Uiso 0.50 1 d PGU A 1
C87A C -0.141(3) 0.734(2) 0.751(2) 0.092(14) Uiso 0.50 1 d PDU A 1
C81B C -0.016(3) 0.5117(16) 0.7013(15) 0.072(9) Uiso 0.50 1 d PGU A 2
C82B C -0.107(2) 0.5150(19) 0.6902(16) 0.090(9) Uiso 0.50 1 d PGU A 2
C83B C -0.1323(17) 0.592(3) 0.6967(16) 0.095(9) Uiso 0.50 1 d PGU A 2
C84B C -0.068(2) 0.6667(18) 0.7143(15) 0.089(10) Uiso 0.50 1 d PGDU A 2
C85B C 0.022(2) 0.6634(16) 0.7254(15) 0.085(9) Uiso 0.50 1 d PGU A 2
C86B C 0.0481(17) 0.586(2) 0.7190(15) 0.076(10) Uiso 0.50 1 d PGU A 2
C87B C -0.103(4) 0.753(2) 0.721(3) 0.111(16) Uiso 0.50 1 d PDU A 2
C91 C 0.2108(11) -0.1480(8) 0.7166(7) 0.077(6) Uiso 1 1 d GU . .
C92 C 0.2782(11) -0.1756(10) 0.7529(6) 0.105(8) Uiso 1 1 d GU A .
H92 H 0.3119 -0.1404 0.7919 0.126 Uiso 1 1 calc R . .
C93 C 0.2964(10) -0.2546(11) 0.7320(8) 0.104(8) Uiso 1 1 d GU A .
H93 H 0.3425 -0.2735 0.7568 0.125 Uiso 1 1 calc R . .
C94 C 0.2471(12) -0.3061(8) 0.6749(8) 0.104(8) Uiso 1 1 d GDU A .
C95 C 0.1797(11) -0.2785(10) 0.6386(6) 0.109(8) Uiso 1 1 d GU A .
H95 H 0.1460 -0.3136 0.5996 0.131 Uiso 1 1 calc R . .
C96 C 0.1615(10) -0.1994(11) 0.6595(7) 0.109(8) Uiso 1 1 d GU A .
H96 H 0.1154 -0.1806 0.6347 0.131 Uiso 1 1 calc R . .
C97 C 0.274(2) -0.3915(16) 0.6510(15) 0.170(13) Uiso 1 1 d DU . .
H97A H 0.3224 -0.4002 0.6828 0.255 Uiso 1 1 calc R A .
H97B H 0.2947 -0.3899 0.6158 0.255 Uiso 1 1 calc R . .
H97C H 0.2220 -0.4380 0.6394 0.255 Uiso 1 1 calc R . .
C101 C -0.1225(14) 0.2096(17) 0.9122(9) 0.118(9) Uiso 1 1 d GU . .
C102 C -0.1409(15) 0.1470(12) 0.9397(11) 0.144(10) Uiso 1 1 d GU A .
H102 H -0.1251 0.0939 0.9278 0.173 Uiso 1 1 calc R . .
C103 C -0.1823(15) 0.1619(16) 0.9849(10) 0.159(11) Uiso 1 1 d GU A .
H103 H -0.1949 0.1191 1.0037 0.191 Uiso 1 1 calc R . .
C104 C -0.2054(15) 0.240(2) 1.0024(10) 0.173(11) Uiso 1 1 d GDU A .
C105 C -0.1871(18) 0.3023(14) 0.9749(13) 0.228(14) Uiso 1 1 d GU A .
H105 H -0.2028 0.3553 0.9868 0.273 Uiso 1 1 calc R . .
C106 C -0.1456(17) 0.2873(14) 0.9297(12) 0.201(13) Uiso 1 1 d GU A .
H106 H -0.1331 0.3301 0.9109 0.241 Uiso 1 1 calc R . .
C107 C -0.243(3) 0.263(3) 1.0586(15) 0.236(19) Uiso 1 1 d DU . .
H10A H -0.2557 0.2130 1.0724 0.354 Uiso 1 1 calc R A .
H10B H -0.2984 0.2839 1.0466 0.354 Uiso 1 1 calc R . .
H10C H -0.1983 0.3074 1.0915 0.354 Uiso 1 1 calc R . .
C111 C 0.2079(12) 0.3956(10) 0.5584(7) 0.088(7) Uiso 1 1 d GU . .
C112 C 0.2984(11) 0.4029(10) 0.5628(7) 0.095(7) Uiso 1 1 d GU A .
H112 H 0.3359 0.3806 0.5907 0.114 Uiso 1 1 calc R . .
C113 C 0.3339(9) 0.4428(11) 0.5262(8) 0.103(8) Uiso 1 1 d GU A .
H113 H 0.3957 0.4478 0.5292 0.123 Uiso 1 1 calc R . .
C114 C 0.2790(13) 0.4755(10) 0.4853(7) 0.107(8) Uiso 1 1 d GDU A .
C115 C 0.1885(12) 0.4682(11) 0.4809(7) 0.120(8) Uiso 1 1 d GU A .
H115 H 0.1510 0.4904 0.4530 0.144 Uiso 1 1 calc R . .
C116 C 0.1530(9) 0.4282(11) 0.5175(8) 0.125(9) Uiso 1 1 d GU A .
H116 H 0.0912 0.4232 0.5146 0.150 Uiso 1 1 calc R . .
C117 C 0.3189(17) 0.5209(16) 0.4436(11) 0.113(9) Uiso 1 1 d DU . .
H11A H 0.2710 0.5385 0.4170 0.169 Uiso 1 1 calc R A .
H11B H 0.3454 0.4817 0.4193 0.169 Uiso 1 1 calc R . .
H11C H 0.3652 0.5706 0.4689 0.169 Uiso 1 1 calc R . .
C121 C 0.3609(9) 0.1355(10) 0.9468(6) 0.066(6) Uiso 1 1 d GU . .
C122 C 0.3670(10) 0.1948(9) 1.0001(7) 0.089(7) Uiso 1 1 d GU A .
H122 H 0.3216 0.2265 1.0017 0.106 Uiso 1 1 calc R . .
C123 C 0.4397(12) 0.2076(10) 1.0510(6) 0.114(8) Uiso 1 1 d GU A .
H123 H 0.4439 0.2481 1.0875 0.136 Uiso 1 1 calc R . .
C124 C 0.5063(10) 0.1611(12) 1.0487(7) 0.116(8) Uiso 1 1 d GDU A .
C125 C 0.5002(10) 0.1019(10) 0.9954(8) 0.111(8) Uiso 1 1 d GU A .
H125 H 0.5456 0.0701 0.9938 0.133 Uiso 1 1 calc R . .
C126 C 0.4275(11) 0.0890(9) 0.9445(6) 0.092(7) Uiso 1 1 d GU A .
H126 H 0.4233 0.0486 0.9080 0.110 Uiso 1 1 calc R . .
C127 C 0.5861(17) 0.172(2) 1.1088(11) 0.142(11) Uiso 1 1 d DU . .
H12A H 0.6273 0.1358 1.0997 0.213 Uiso 1 1 calc R A .
H12B H 0.5613 0.1570 1.1394 0.213 Uiso 1 1 calc R . .
H12C H 0.6185 0.2314 1.1240 0.213 Uiso 1 1 calc R . .
C131 C -0.021(2) -0.0784(19) 0.8718(13) 0.079(9) Uiso 0.50 1 d PGU . 1
C132 C -0.106(2) -0.0725(18) 0.8765(14) 0.083(9) Uiso 0.50 1 d PGU . 1
C133 C -0.1456(18) -0.121(2) 0.9069(16) 0.086(9) Uiso 0.50 1 d PGU . 1
C134 C -0.100(2) -0.1760(19) 0.9326(14) 0.087(10) Uiso 0.50 1 d PGDU . 1
C135 C -0.015(2) -0.1818(19) 0.9280(15) 0.108(12) Uiso 0.50 1 d PGU . 1
C136 C 0.0246(17) -0.133(2) 0.8976(16) 0.093(12) Uiso 0.50 1 d PGU . 1
C137 C -0.140(4) -0.228(3) 0.972(2) 0.107(15) Uiso 0.50 1 d PDU . 1
C141 C 0.013(2) 0.434(2) 0.8740(15) 0.088(10) Uiso 0.50 1 d PGU . 2
C142 C -0.055(3) 0.472(2) 0.8494(12) 0.093(9) Uiso 0.50 1 d PGU . 2
C143 C -0.104(2) 0.510(2) 0.8851(18) 0.094(10) Uiso 0.50 1 d PGU . 2
C144 C -0.084(2) 0.510(2) 0.9453(16) 0.095(12) Uiso 0.50 1 d PGDU . 2
C145 C -0.016(3) 0.472(2) 0.9699(11) 0.094(12) Uiso 0.50 1 d PGU . 2
C146 C 0.033(2) 0.434(2) 0.9342(16) 0.096(12) Uiso 0.50 1 d PGU . 2
C147 C -0.148(3) 0.548(4) 0.982(2) 0.127(19) Uiso 0.50 1 d PDU . 2
C151 C 0.032(2) 0.4739(18) 0.8501(14) 0.083(9) Uiso 0.50 1 d PGU . 1
C152 C 0.0835(17) 0.555(2) 0.8649(14) 0.081(11) Uiso 0.50 1 d PGU . 1
C153 C 0.048(2) 0.6247(16) 0.8839(14) 0.089(11) Uiso 0.50 1 d PGU . 1
C154 C -0.039(3) 0.613(2) 0.8880(15) 0.110(12) Uiso 0.50 1 d PGDU . 1
C155 C -0.0902(18) 0.532(3) 0.8732(17) 0.098(10) Uiso 0.50 1 d PGU . 1
C156 C -0.055(2) 0.4626(18) 0.8543(16) 0.093(9) Uiso 0.50 1 d PGU . 1
C157 C -0.077(4) 0.696(3) 0.910(3) 0.138(17) Uiso 0.50 1 d PDU . 1
C161 C -0.028(2) -0.039(2) 0.8776(15) 0.088(10) Uiso 0.50 1 d PGU . 2
C162 C -0.0035(19) -0.0167(19) 0.9403(15) 0.088(10) Uiso 0.50 1 d PGU . 2
C163 C -0.057(3) -0.053(2) 0.9695(10) 0.112(12) Uiso 0.50 1 d PGU . 2
C164 C -0.136(2) -0.112(2) 0.9360(16) 0.096(10) Uiso 0.50 1 d PGU . 2
C165 C -0.1602(19) -0.1350(18) 0.8733(15) 0.088(10) Uiso 0.50 1 d PGU . 2
C166 C -0.106(2) -0.099(2) 0.8441(10) 0.082(10) Uiso 0.50 1 d PGU . 2
C167 C -0.195(3) -0.163(3) 0.963(2) 0.087(14) Uiso 0.50 1 d PU . 2
OW1 O 0.5325(16) 0.1968(14) 0.6988(10) 0.164(6) Uiso 1 1 d . . .
OW2 O 0.6609(16) 0.1244(14) 0.7471(10) 0.164(6) Uiso 1 1 d . . .
OW3 O 0.0416(19) 0.1599(18) 0.4465(13) 0.164(6) Uiso 0.79(4) 1 d P . .
OW4 O -0.061(3) -0.036(3) 0.507(2) 0.164(6) Uiso 0.49(4) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 '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_3
O13 Ba1 O18 72.3(4) .
O13 Ba1 O4 72.5(4) .
O18 Ba1 O4 76.2(4) .
O13 Ba1 O27 69.2(4) .
O18 Ba1 O27 141.5(4) .
O4 Ba1 O27 93.1(4) .
O13 Ba1 O29 128.1(4) .
O18 Ba1 O29 106.3(4) .
O4 Ba1 O29 159.3(4) .
O27 Ba1 O29 96.6(4) .
O13 Ba1 O16 130.6(4) .
O18 Ba1 O16 100.9(4) .
O4 Ba1 O16 58.7(4) .
O27 Ba1 O16 104.6(4) .
O29 Ba1 O16 101.1(4) .
O13 Ba1 O5 70.7(4) .
O18 Ba1 O5 93.3(4) .
O4 Ba1 O5 143.2(4) .
O27 Ba1 O5 73.3(4) .
O29 Ba1 O5 57.5(3) .
O16 Ba1 O5 157.2(4) .
O13 Ba1 O25 126.1(4) .
O18 Ba1 O25 161.3(4) .
O4 Ba1 O25 110.2(4) .
O27 Ba1 O25 57.0(4) .
O29 Ba1 O25 61.4(4) .
O16 Ba1 O25 70.0(4) .
O5 Ba1 O25 91.1(4) .
O13 Ba1 O6 127.5(4) .
O18 Ba1 O6 55.2(3) .
O4 Ba1 O6 93.1(4) .
O27 Ba1 O6 163.3(4) .
O29 Ba1 O6 73.0(4) .
O16 Ba1 O6 65.9(4) .
O5 Ba1 O6 109.8(4) .
O25 Ba1 O6 106.3(3) .
O13 Ba1 O30 97.3(3) .
O18 Ba1 O30 54.0(3) .
O4 Ba1 O30 129.4(4) .
O27 Ba1 O30 130.4(4) .
O29 Ba1 O30 53.6(3) .
O16 Ba1 O30 118.4(4) .
O5 Ba1 O30 57.4(4) .
O25 Ba1 O30 114.9(3) .
O6 Ba1 O30 53.5(3) .
O13 Ba1 O21 96.5(4) .
O18 Ba1 O21 133.3(4) .
O4 Ba1 O21 57.5(4) .
O27 Ba1 O21 54.1(4) .
O29 Ba1 O21 115.1(3) .
O16 Ba1 O21 52.0(4) .
O5 Ba1 O21 126.4(4) .
O25 Ba1 O21 54.1(4) .
O6 Ba1 O21 117.9(4) .
O30 Ba1 O21 166.0(3) .
O13 Ba1 Sb9 100.1(3) .
O18 Ba1 Sb9 84.2(3) .
O4 Ba1 Sb9 160.2(3) .
O27 Ba1 Sb9 101.4(3) .
O29 Ba1 Sb9 31.8(2) .
O16 Ba1 Sb9 128.5(3) .
O5 Ba1 Sb9 35.1(3) .
O25 Ba1 Sb9 89.1(3) .
O6 Ba1 Sb9 76.8(3) .
O30 Ba1 Sb9 31.8(2) .
O21 Ba1 Sb9 142.3(2) .
O14 Sb1 O25 86.4(6) .
O14 Sb1 O32 93.9(6) .
O25 Sb1 O32 163.1(6) .
O14 Sb1 O1 163.4(6) .
O25 Sb1 O1 88.1(6) .
O32 Sb1 O1 86.9(6) .
O14 Sb1 C11 97.5(6) .
O25 Sb1 C11 97.4(6) .
O32 Sb1 C11 99.3(7) .
O1 Sb1 C11 98.7(6) .
O14 Sb1 O27 89.1(6) .
O25 Sb1 O27 85.7(6) .
O32 Sb1 O27 77.4(6) .
O1 Sb1 O27 74.9(5) .
C11 Sb1 O27 172.9(6) .
O14 Sb1 Sb10 87.3(5) .
O25 Sb1 Sb10 126.9(4) .
O32 Sb1 Sb10 36.4(5) .
O1 Sb1 Sb10 83.5(4) .
C11 Sb1 Sb10 135.7(5) .
O27 Sb1 Sb10 41.5(4) .
O14 Sb1 Sb6 125.7(5) .
O25 Sb1 Sb6 83.3(4) .
O32 Sb1 Sb6 82.8(4) .
O1 Sb1 Sb6 38.0(4) .
C11 Sb1 Sb6 136.6(5) .
O27 Sb1 Sb6 37.1(4) .
Sb10 Sb1 Sb6 59.06(5) .
O14 Sb1 Ba1 68.7(5) .
O25 Sb1 Ba1 46.6(4) .
O32 Sb1 Ba1 118.1(4) .
O1 Sb1 Ba1 96.3(4) .
C11 Sb1 Ba1 140.3(5) .
O27 Sb1 Ba1 45.1(4) .
Sb10 Sb1 Ba1 82.36(5) .
Sb6 Sb1 Ba1 65.75(4) .
O22 Sb2 O34 89.1(6) .
O22 Sb2 O7 86.2(6) .
O34 Sb2 O7 166.6(5) .
O22 Sb2 O9 165.0(6) .
O34 Sb2 O9 91.3(5) .
O7 Sb2 O9 90.0(6) .
O22 Sb2 C21 98.0(6) .
O34 Sb2 C21 100.2(6) .
O7 Sb2 C21 92.8(6) .
O9 Sb2 C21 96.7(6) .
O22 Sb2 O18 89.9(5) .
O34 Sb2 O18 76.5(5) .
O7 Sb2 O18 91.0(5) .
O9 Sb2 O18 75.7(5) .
C21 Sb2 O18 171.5(6) .
O22 Sb2 Sb4 84.1(4) .
O34 Sb2 Sb4 35.4(3) .
O7 Sb2 Sb4 131.4(4) .
O9 Sb2 Sb4 87.6(4) .
C21 Sb2 Sb4 135.6(4) .
O18 Sb2 Sb4 41.7(3) .
O22 Sb2 Sb5 129.3(4) .
O34 Sb2 Sb5 85.2(3) .
O7 Sb2 Sb5 88.1(4) .
O9 Sb2 Sb5 36.0(4) .
C21 Sb2 Sb5 132.6(5) .
O18 Sb2 Sb5 39.8(3) .
Sb4 Sb2 Sb5 63.27(5) .
O2 Sb3 O7 95.8(5) .
O2 Sb3 O13 80.2(5) .
O7 Sb3 O13 88.3(6) .
O2 Sb3 O23 93.7(5) .
O7 Sb3 O23 168.0(5) .
O13 Sb3 O23 86.1(6) .
O2 Sb3 C31 95.0(6) .
O7 Sb3 C31 93.4(5) .
O13 Sb3 C31 175.0(5) .
O23 Sb3 C31 93.1(5) .
O2 Sb3 O11 166.2(5) .
O7 Sb3 O11 95.1(5) .
O13 Sb3 O11 91.7(5) .
O23 Sb3 O11 74.5(5) .
C31 Sb3 O11 92.8(5) .
O2 Sb3 Sb14 39.3(4) .
O7 Sb3 Sb14 92.1(4) .
O13 Sb3 Sb14 40.9(3) .
O23 Sb3 Sb14 90.7(3) .
C31 Sb3 Sb14 134.3(4) .
O11 Sb3 Sb14 131.8(4) .
O2 Sb3 Sb12 129.3(4) .
O7 Sb3 Sb12 134.0(3) .
O13 Sb3 Sb12 90.9(4) .
O23 Sb3 Sb12 35.6(3) .
C31 Sb3 Sb12 91.3(4) .
O11 Sb3 Sb12 39.0(4) .
Sb14 Sb3 Sb12 116.06(6) .
O34 Sb4 O12 95.2(5) .
O34 Sb4 O6 163.4(5) .
O12 Sb4 O6 87.1(6) .
O34 Sb4 C41 97.0(6) .
O12 Sb4 C41 106.3(6) .
O6 Sb4 C41 98.1(6) .
O34 Sb4 O18 78.6(5) .
O12 Sb4 O18 89.5(6) .
O6 Sb4 O18 85.0(5) .
C41 Sb4 O18 164.1(6) .
O34 Sb4 O3 86.9(5) .
O12 Sb4 O3 161.9(6) .
O6 Sb4 O3 85.9(5) .
C41 Sb4 O3 91.2(6) .
O18 Sb4 O3 73.3(5) .
O34 Sb4 Sb2 37.2(4) .
O12 Sb4 Sb2 87.7(4) .
O6 Sb4 Sb2 126.8(4) .
C41 Sb4 Sb2 133.9(5) .
O18 Sb4 Sb2 42.0(3) .
O3 Sb4 Sb2 83.1(3) .
O34 Sb4 Ba1 117.6(3) .
O12 Sb4 Ba1 68.3(4) .
O6 Sb4 Ba1 48.3(4) .
C41 Sb4 Ba1 145.1(5) .
O18 Sb4 Ba1 43.7(3) .
O3 Sb4 Ba1 94.8(4) .
Sb2 Sb4 Ba1 80.99(5) .
O9 Sb5 O30 163.0(6) .
O9 Sb5 O11 91.0(6) .
O30 Sb5 O11 91.9(5) .
O9 Sb5 O3 89.7(6) .
O30 Sb5 O3 83.6(5) .
O11 Sb5 O3 166.3(5) .
O9 Sb5 O18 78.9(5) .
O30 Sb5 O18 84.3(5) .
O11 Sb5 O18 90.2(5) .
O3 Sb5 O18 76.5(5) .
O9 Sb5 C51 94.2(6) .
O30 Sb5 C51 101.7(6) .
O11 Sb5 C51 101.6(5) .
O3 Sb5 C51 91.9(5) .
O18 Sb5 C51 166.4(5) .
O9 Sb5 Sb2 37.5(4) .
O30 Sb5 Sb2 125.8(4) .
O11 Sb5 Sb2 88.1(4) .
O3 Sb5 Sb2 84.1(4) .
O18 Sb5 Sb2 41.5(3) .
C51 Sb5 Sb2 131.3(4) .
O9 Sb5 Ba1 117.0(4) .
O30 Sb5 Ba1 48.8(4) .
O11 Sb5 Ba1 71.3(4) .
O3 Sb5 Ba1 96.3(4) .
O18 Sb5 Ba1 43.1(4) .
C51 Sb5 Ba1 147.7(4) .
Sb2 Sb5 Ba1 80.70(5) .
O21 Sb6 O20 165.1(6) .
O21 Sb6 O26 92.1(5) .
O20 Sb6 O26 90.6(6) .
O21 Sb6 O27 87.4(6) .
O20 Sb6 O27 78.0(6) .
O26 Sb6 O27 89.3(6) .
O21 Sb6 C61 101.2(6) .
O20 Sb6 C61 92.5(6) .
O26 Sb6 C61 102.2(6) .
O27 Sb6 C61 165.3(6) .
O21 Sb6 O1 83.6(5) .
O20 Sb6 O1 90.3(6) .
O26 Sb6 O1 165.9(5) .
O27 Sb6 O1 77.2(5) .
C61 Sb6 O1 91.8(6) .
O21 Sb6 Sb10 128.1(4) .
O20 Sb6 Sb10 37.2(4) .
O26 Sb6 Sb10 89.0(4) .
O27 Sb6 Sb10 40.8(4) .
C61 Sb6 Sb10 129.1(4) .
O1 Sb6 Sb10 83.2(4) .
O21 Sb6 Sb1 81.3(4) .
O20 Sb6 Sb1 85.5(4) .
O26 Sb6 Sb1 127.9(4) .
O27 Sb6 Sb1 39.2(4) .
C61 Sb6 Sb1 129.8(4) .
O1 Sb6 Sb1 38.2(4) .
Sb10 Sb6 Sb1 58.56(5) .
O21 Sb6 Ba1 50.1(4) .
O20 Sb6 Ba1 117.5(4) .
O26 Sb6 Ba1 71.1(4) .
O27 Sb6 Ba1 44.1(4) .
C61 Sb6 Ba1 148.7(4) .
O1 Sb6 Ba1 96.1(4) .
Sb10 Sb6 Ba1 81.94(5) .
Sb1 Sb6 Ba1 65.33(4) .
O17 Sb7 O16 164.0(6) .
O17 Sb7 O21 89.4(6) .
O16 Sb7 O21 83.7(6) .
O17 Sb7 O24 94.0(6) .
O16 Sb7 O24 88.6(6) .
O21 Sb7 O24 162.6(5) .
O17 Sb7 C71 93.4(6) .
O16 Sb7 C71 102.1(6) .
O21 Sb7 C71 101.1(5) .
O24 Sb7 C71 95.7(5) .
O17 Sb7 O4 78.7(6) .
O16 Sb7 O4 86.6(6) .
O21 Sb7 O4 88.4(5) .
O24 Sb7 O4 75.6(6) .
C71 Sb7 O4 167.7(6) .
O17 Sb7 Sb8 36.8(4) .
O16 Sb7 Sb8 128.1(4) .
O21 Sb7 Sb8 87.6(4) .
O24 Sb7 Sb8 85.1(4) .
C71 Sb7 Sb8 129.8(4) .
O4 Sb7 Sb8 42.0(4) .
O17 Sb7 Ba1 113.8(4) .
O16 Sb7 Ba1 50.5(4) .
O21 Sb7 Ba1 56.4(4) .
O24 Sb7 Ba1 106.9(4) .
C71 Sb7 Ba1 142.5(4) .
O4 Sb7 Ba1 49.7(4) .
Sb8 Sb7 Ba1 82.58(5) .
O31 Sb8 O17 96.9(6) .
O31 Sb8 O19 94.2(6) .
O17 Sb8 O19 161.5(6) .
O31 Sb8 C81B 89.4(11) .
O17 Sb8 C81B 92.8(11) .
O19 Sb8 C81B 102.0(11) .
O31 Sb8 O4 76.8(6) .
O17 Sb8 O4 78.3(5) .
O19 Sb8 O4 90.1(6) .
C81B Sb8 O4 162.4(10) .
O31 Sb8 O26 158.1(5) .
O17 Sb8 O26 88.8(5) .
O19 Sb8 O26 75.6(6) .
C81B Sb8 O26 111.6(10) .
O4 Sb8 O26 83.7(6) .
O31 Sb8 C81A 104.8(10) .
O17 Sb8 C81A 96.3(11) .
O19 Sb8 C81A 95.0(11) .
C81B Sb8 C81A 16.4(13) .
O4 Sb8 C81A 174.5(11) .
O26 Sb8 C81A 95.6(10) .
O31 Sb8 Sb7 88.1(4) .
O17 Sb8 Sb7 35.5(4) .
O19 Sb8 Sb7 130.9(4) .
C81B Sb8 Sb7 127.1(10) .
O4 Sb8 Sb7 42.8(4) .
O26 Sb8 Sb7 84.4(4) .
C81A Sb8 Sb7 131.7(10) .
O31 Sb8 Sb11 36.7(4) .
O17 Sb8 Sb11 89.9(4) .
O19 Sb8 Sb11 90.4(5) .
C81B Sb8 Sb11 125.7(10) .
O4 Sb8 Sb11 40.3(4) .
O26 Sb8 Sb11 122.7(4) .
C81A Sb8 Sb11 141.4(9) .
Sb7 Sb8 Sb11 63.77(5) .
O31 Sb8 Sb14 129.8(4) .
O17 Sb8 Sb14 127.3(4) .
O19 Sb8 Sb14 37.1(5) .
C81B Sb8 Sb14 108.4(9) .
O4 Sb8 Sb14 89.0(4) .
O26 Sb8 Sb14 38.7(4) .
C81A Sb8 Sb14 93.8(9) .
Sb7 Sb8 Sb14 113.31(6) .
Sb11 Sb8 Sb14 112.36(6) .
O8 Sb9 O30 89.9(5) .
O8 Sb9 O29 164.0(5) .
O30 Sb9 O29 86.3(6) .
O8 Sb9 O15 89.3(6) .
O30 Sb9 O15 163.1(5) .
O29 Sb9 O15 89.9(6) .
O8 Sb9 C91 99.1(6) .
O30 Sb9 C91 105.8(6) .
O29 Sb9 C91 96.9(6) .
O15 Sb9 C91 91.0(6) .
O8 Sb9 O5 78.8(5) .
O30 Sb9 O5 89.1(5) .
O29 Sb9 O5 85.6(5) .
O15 Sb9 O5 74.2(5) .
C91 Sb9 O5 165.0(6) .
O8 Sb9 Sb12 36.9(4) .
O30 Sb9 Sb12 86.7(4) .
O29 Sb9 Sb12 127.2(3) .
O15 Sb9 Sb12 82.6(4) .
C91 Sb9 Sb12 135.2(5) .
O5 Sb9 Sb12 42.0(3) .
O8 Sb9 Ba1 115.2(4) .
O30 Sb9 Ba1 55.4(4) .
O29 Sb9 Ba1 50.5(3) .
O15 Sb9 Ba1 110.2(4) .
C91 Sb9 Ba1 139.1(5) .
O5 Sb9 Ba1 51.9(4) .
Sb12 Sb9 Ba1 83.50(5) .
O28 Sb10 O32 92.4(7) .
O28 Sb10 O20 162.2(7) .
O32 Sb10 O20 93.3(6) .
O28 Sb10 O33 82.7(8) .
O32 Sb10 O33 165.6(6) .
O20 Sb10 O33 87.7(8) .
O28 Sb10 C101 101.6(9) .
O32 Sb10 C101 94.9(8) .
O20 Sb10 C101 94.6(8) .
O33 Sb10 C101 99.3(8) .
O28 Sb10 O27 89.0(6) .
O32 Sb10 O27 78.4(6) .
O20 Sb10 O27 75.8(6) .
O33 Sb10 O27 88.0(6) .
C101 Sb10 O27 167.8(7) .
O28 Sb10 Sb1 86.2(5) .
O32 Sb10 Sb1 36.8(4) .
O20 Sb10 Sb1 88.4(4) .
O33 Sb10 Sb1 129.1(5) .
C101 Sb10 Sb1 131.6(7) .
O27 Sb10 Sb1 42.1(4) .
O28 Sb10 Sb6 127.4(5) .
O32 Sb10 Sb6 85.9(4) .
O20 Sb10 Sb6 36.6(4) .
O33 Sb10 Sb6 86.3(6) .
C101 Sb10 Sb6 130.9(7) .
O27 Sb10 Sb6 39.2(4) .
Sb1 Sb10 Sb6 62.38(5) .
O12 Sb11 O22 95.6(6) .
O12 Sb11 O31 165.4(5) .
O22 Sb11 O31 88.4(6) .
O12 Sb11 O4 88.7(6) .
O22 Sb11 O4 91.7(6) .
O31 Sb11 O4 77.1(5) .
O12 Sb11 C111 98.4(6) .
O22 Sb11 C111 101.6(7) .
O31 Sb11 C111 94.6(6) .
O4 Sb11 C111 164.2(7) .
O12 Sb11 O24 83.9(6) .
O22 Sb11 O24 167.3(6) .
O31 Sb11 O24 89.2(6) .
O4 Sb11 O24 75.7(5) .
C111 Sb11 O24 91.0(6) .
O12 Sb11 Sb8 129.9(4) .
O22 Sb11 Sb8 87.4(5) .
O31 Sb11 Sb8 36.1(4) .
O4 Sb11 Sb8 41.2(4) .
C111 Sb11 Sb8 130.1(5) .
O24 Sb11 Sb8 83.3(4) .
O10 Sb12 O8 95.8(6) .
O10 Sb12 O23 92.9(6) .
O8 Sb12 O23 163.2(6) .
O10 Sb12 C121 100.5(6) .
O8 Sb12 C121 94.7(6) .
O23 Sb12 C121 97.8(6) .
O10 Sb12 O5 76.8(6) .
O8 Sb12 O5 79.7(6) .
O23 Sb12 O5 88.4(5) .
C121 Sb12 O5 173.4(6) .
O10 Sb12 O11 158.9(5) .
O8 Sb12 O11 91.6(5) .
O23 Sb12 O11 75.6(5) .
C121 Sb12 O11 98.7(6) .
O5 Sb12 O11 85.1(5) .
O10 Sb12 Sb9 88.6(4) .
O8 Sb12 Sb9 36.9(4) .
O23 Sb12 Sb9 129.4(4) .
C121 Sb12 Sb9 131.6(5) .
O5 Sb12 Sb9 43.0(4) .
O11 Sb12 Sb9 85.4(4) .
O10 Sb12 Sb13 37.3(4) .
O8 Sb12 Sb13 90.0(4) .
O23 Sb12 Sb13 88.3(4) .
C121 Sb12 Sb13 137.8(4) .
O5 Sb12 Sb13 39.6(4) .
O11 Sb12 Sb13 123.2(4) .
Sb9 Sb12 Sb13 63.89(5) .
O10 Sb12 Sb3 128.1(5) .
O8 Sb12 Sb3 130.4(4) .
O23 Sb12 Sb3 36.5(4) .
C121 Sb12 Sb3 97.9(4) .
O5 Sb12 Sb3 88.4(4) .
O11 Sb12 Sb3 39.2(3) .
Sb9 Sb12 Sb3 113.31(6) .
Sb13 Sb12 Sb3 110.54(6) .
O28 Sb13 O14 98.1(7) .
O28 Sb13 C161 92.4(11) .
O14 Sb13 C161 101.2(11) .
O28 Sb13 O10 88.2(7) .
O14 Sb13 O10 159.9(7) .
C161 Sb13 O10 97.6(11) .
O28 Sb13 O5 88.3(7) .
O14 Sb13 O5 84.9(6) .
C161 Sb13 O5 173.7(11) .
O10 Sb13 O5 76.1(6) .
O28 Sb13 O15 163.4(7) .
O14 Sb13 O15 82.4(6) .
C161 Sb13 O15 103.8(10) .
O10 Sb13 O15 86.2(6) .
O5 Sb13 O15 75.3(5) .
O28 Sb13 C131 109.4(11) .
O14 Sb13 C131 99.5(10) .
C161 Sb13 C131 17.1(13) .
O10 Sb13 C131 96.3(10) .
O5 Sb13 C131 160.8(10) .
O15 Sb13 C131 86.7(10) .
O28 Sb13 Sb12 85.2(6) .
O14 Sb13 Sb12 126.1(5) .
C161 Sb13 Sb12 132.5(10) .
O10 Sb13 Sb12 35.0(5) .
O5 Sb13 Sb12 41.3(4) .
O15 Sb13 Sb12 81.3(3) .
C131 Sb13 Sb12 130.2(9) .
O33 Sb14 O2 93.7(6) .
O33 Sb14 O13 86.7(7) .
O2 Sb14 O13 80.3(5) .
O33 Sb14 O19 168.5(6) .
O2 Sb14 O19 93.5(6) .
O13 Sb14 O19 85.6(6) .
O33 Sb14 C141 77.4(11) .
O2 Sb14 C141 95.7(11) .
O13 Sb14 C141 163.4(11) .
O19 Sb14 C141 110.8(11) .
O33 Sb14 O26 96.4(6) .
O2 Sb14 O26 166.4(6) .
O13 Sb14 O26 91.1(5) .
O19 Sb14 O26 75.1(6) .
C141 Sb14 O26 95.4(11) .
O33 Sb14 C151 105.0(11) .
O2 Sb14 C151 97.4(10) .
O13 Sb14 C151 168.2(11) .
O19 Sb14 C151 83.0(10) .
C141 Sb14 C151 27.8(12) .
O26 Sb14 C151 88.8(10) .
O33 Sb14 Sb3 91.0(6) .
O2 Sb14 Sb3 39.7(4) .
O13 Sb14 Sb3 40.6(4) .
O19 Sb14 Sb3 88.8(4) .
C141 Sb14 Sb3 133.7(10) .
O26 Sb14 Sb3 130.7(4) .
C151 Sb14 Sb3 135.8(9) .
O33 Sb14 Sb8 136.0(4) .
O2 Sb14 Sb8 129.1(4) .
O13 Sb14 Sb8 90.6(4) .
O19 Sb14 Sb8 35.6(4) .
C141 Sb14 Sb8 104.1(10) .
O26 Sb14 Sb8 39.7(4) .
C151 Sb14 Sb8 81.8(9) .
Sb3 Sb14 Sb8 114.45(7) .
Sb6 O1 Sb1 103.8(5) .
Sb14 O2 Sb3 101.0(6) .
Sb5 O3 Sb4 104.5(6) .
Sb11 O4 Sb8 98.5(6) .
Sb11 O4 Sb7 104.4(6) .
Sb8 O4 Sb7 95.2(6) .
Sb11 O4 Ba1 123.0(6) .
Sb8 O4 Ba1 132.4(7) .
Sb7 O4 Ba1 95.5(5) .
Sb13 O5 Sb12 99.1(6) .
Sb13 O5 Sb9 105.4(6) .
Sb12 O5 Sb9 95.1(6) .
Sb13 O5 Ba1 125.5(6) .
Sb12 O5 Ba1 130.3(6) .
Sb9 O5 Ba1 92.9(5) .
Sb4 O6 Ba1 103.3(5) .
Sb3 O7 Sb2 135.9(6) .
Sb9 O8 Sb12 106.1(6) .
Sb5 O9 Sb2 106.5(6) .
Sb12 O10 Sb13 107.6(7) .
Sb5 O11 Sb12 125.3(6) .
Sb5 O11 Sb3 131.7(7) .
Sb12 O11 Sb3 101.8(5) .
Sb4 O12 Sb11 133.9(7) .
Sb3 O13 Sb14 98.5(5) .
Sb3 O13 Ba1 130.6(5) .
Sb14 O13 Ba1 130.9(6) .
Sb1 O14 Sb13 132.4(9) .
Sb9 O15 Sb13 104.8(5) .
Sb7 O16 Ba1 97.8(5) .
Sb7 O17 Sb8 107.7(6) .
Sb5 O18 Sb4 105.6(6) .
Sb5 O18 Sb2 98.7(5) .
Sb4 O18 Sb2 96.3(5) .
Sb5 O18 Ba1 107.5(5) .
Sb4 O18 Ba1 105.6(5) .
Sb2 O18 Ba1 139.4(6) .
Sb8 O19 Sb14 107.3(7) .
Sb6 O20 Sb10 106.2(7) .
Sb6 O21 Sb7 133.8(7) .
Sb6 O21 Ba1 101.8(5) .
Sb7 O21 Ba1 91.3(4) .
Sb2 O22 Sb11 138.1(8) .
Sb12 O23 Sb3 107.9(6) .
Sb7 O24 Sb11 104.2(6) .
Sb1 O25 Ba1 104.6(5) .
Sb6 O26 Sb14 130.0(7) .
Sb6 O26 Sb8 127.2(7) .
Sb14 O26 Sb8 101.6(5) .
Sb6 O27 Sb10 100.0(6) .
Sb6 O27 Sb1 103.7(6) .
Sb10 O27 Sb1 96.4(6) .
Sb6 O27 Ba1 106.3(6) .
Sb10 O27 Ba1 142.1(6) .
Sb1 O27 Ba1 103.2(6) .
Sb13 O28 Sb10 134.2(10) .
Sb9 O29 Ba1 97.7(4) .
Sb5 O30 Sb9 133.0(7) .
Sb5 O30 Ba1 102.6(5) .
Sb9 O30 Ba1 92.8(4) .
Sb8 O31 Sb11 107.2(5) .
Sb10 O32 Sb1 106.9(7) .
Sb14 O33 Sb10 137.4(9) .
Sb4 O34 Sb2 107.4(5) .
C12 C11 C16 120.0 .
C12 C11 Sb1 119.2(10) .
C16 C11 Sb1 120.7(10) .
C13 C12 C11 120.0 .
C12 C13 C14 120.0 .
C15 C14 C13 120.0 .
C15 C14 C17 119.7(17) .
C13 C14 C17 120.2(17) .
C14 C15 C16 120.0 .
C15 C16 C11 120.0 .
C22 C21 C26 120.0 .
C22 C21 Sb2 120.7(10) .
C26 C21 Sb2 119.3(10) .
C23 C22 C21 120.0 .
C24 C23 C22 120.0 .
C23 C24 C25 120.0 .
C23 C24 C27 117.7(17) .
C25 C24 C27 122.3(17) .
C26 C25 C24 120.0 .
C25 C26 C21 120.0 .
C32 C31 C36 120.0 .
C32 C31 Sb3 117.4(8) .
C36 C31 Sb3 122.5(8) .
C33 C32 C31 120.0 .
C32 C33 C34 120.0 .
C33 C34 C35 120.0 .
C33 C34 C37 119.2(13) .
C35 C34 C37 120.6(13) .
C36 C35 C34 120.0 .
C35 C36 C31 120.0 .
C42 C41 C46 120.0 .
C42 C41 Sb4 119.7(10) .
C46 C41 Sb4 119.0(10) .
C41 C42 C43 120.0 .
C44 C43 C42 120.0 .
C43 C44 C45 120.0 .
C43 C44 C47 120.5(16) .
C45 C44 C47 119.5(16) .
C44 C45 C46 120.0 .
C45 C46 C41 120.0 .
C52 C51 C56 120.0 .
C52 C51 Sb5 119.6(8) .
C56 C51 Sb5 120.3(8) .
C51 C52 C53 120.0 .
C54 C53 C52 120.0 .
C53 C54 C55 120.0 .
C53 C54 C57 121.2(14) .
C55 C54 C57 118.7(14) .
C56 C55 C54 120.0 .
C55 C56 C51 120.0 .
C62 C61 C66 120.0 .
C62 C61 Sb6 121.4(9) .
C66 C61 Sb6 118.4(9) .
C63 C62 C61 120.0 .
C64 C63 C62 120.0 .
C65 C64 C63 120.0 .
C65 C64 C67 120.1(13) .
C63 C64 C67 119.9(13) .
C64 C65 C66 120.0 .
C65 C66 C61 120.0 .
C72 C71 C76 120.0 .
C72 C71 Sb7 121.9(9) .
C76 C71 Sb7 118.0(9) .
C71 C72 C73 120.0 .
C72 C73 C74 120.0 .
C75 C74 C73 120.0 .
C75 C74 C77 118.2(15) .
C73 C74 C77 121.7(15) .
C74 C75 C76 120.0 .
C75 C76 C71 120.0 .
C82A C81A C86A 120.0 .
C82A C81A Sb8 119(2) .
C86A C81A Sb8 120(2) .
C83A C82A C81A 120.0 .
C82A C83A C84A 120.0 .
C85A C84A C83A 120.0 .
C85A C84A C87A 124(3) .
C83A C84A C87A 116(3) .
C84A C85A C86A 120.0 .
C85A C86A C81A 120.0 .
C82B C81B C86B 120.0 .
C82B C81B Sb8 121(2) .
C86B C81B Sb8 119(2) .
C83B C82B C81B 120.0 .
C84B C83B C82B 120.0 .
C83B C84B C85B 120.0 .
C83B C84B C87B 117(3) .
C85B C84B C87B 123(3) .
C86B C85B C84B 120.0 .
C85B C86B C81B 120.0 .
C92 C91 C96 120.0 .
C92 C91 Sb9 120.1(10) .
C96 C91 Sb9 119.8(10) .
C93 C92 C91 120.0 .
C92 C93 C94 120.0 .
C93 C94 C95 120.0 .
C93 C94 C97 118.6(18) .
C95 C94 C97 121.2(18) .
C96 C95 C94 120.0 .
C95 C96 C91 120.0 .
C102 C101 C106 120.0 .
C102 C101 Sb10 119.8(17) .
C106 C101 Sb10 119.7(17) .
C103 C102 C101 120.0 .
C102 C103 C104 120.0 .
C103 C104 C105 120.0 .
C103 C104 C107 122(3) .
C105 C104 C107 118(3) .
C104 C105 C106 120.0 .
C105 C106 C101 120.0 .
C112 C111 C116 120.0 .
C112 C111 Sb11 121.1(11) .
C116 C111 Sb11 118.9(11) .
C113 C112 C111 120.0 .
C112 C113 C114 120.0 .
C115 C114 C113 120.0 .
C115 C114 C117 119.8(16) .
C113 C114 C117 120.2(16) .
C114 C115 C116 120.0 .
C115 C116 C111 120.0 .
C122 C121 C126 120.0 .
C122 C121 Sb12 119.4(9) .
C126 C121 Sb12 120.4(9) .
C121 C122 C123 120.0 .
C122 C123 C124 120.0 .
C125 C124 C123 120.0 .
C125 C124 C127 120.6(17) .
C123 C124 C127 119.3(17) .
C124 C125 C126 120.0 .
C125 C126 C121 120.0 .
C132 C131 C136 120.0 .
C132 C131 Sb13 118(2) .
C136 C131 Sb13 122(2) .
C131 C132 C133 120.0 .
C134 C133 C132 120.0 .
C135 C134 C133 120.0 .
C135 C134 C137 119(3) .
C133 C134 C137 121(3) .
C136 C135 C134 120.0 .
C136 C135 C157 136(2) 1_545
C134 C135 C157 76(2) 1_545
C135 C136 C131 120.0 .
C142 C141 C146 120.0 .
C142 C141 Sb14 125(2) .
C146 C141 Sb14 115(2) .
C141 C142 C143 120.0 .
C144 C143 C142 120.0 .
C143 C144 C145 120.0 .
C143 C144 C147 117(3) .
C145 C144 C147 123(3) .
C146 C145 C144 120.0 .
C146 C145 C145 129(5) 2_567
C144 C145 C145 99(5) 2_567
C145 C146 C141 120.0 .
C152 C151 C156 120.0 .
C152 C151 Sb14 125(2) .
C156 C151 Sb14 115(2) .
C153 C152 C151 120.0 .
C152 C153 C154 120.0 .
C153 C154 C155 120.0 .
C153 C154 C157 118(4) .
C155 C154 C157 122(4) .
C154 C155 C156 120.0 .
C155 C156 C151 120.0 .
C154 C157 C135 127(10) 1_565
C162 C161 C166 120.0 .
C162 C161 Sb13 122(2) .
C166 C161 Sb13 118(2) .
C163 C162 C161 120.0 .
C162 C163 C164 120.0 .
C165 C164 C163 120.0 .
C165 C164 C167 115(3) .
C163 C164 C167 125(3) .
C166 C165 C164 120.0 .
C165 C166 C161 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O13 2.710(12) .
Ba1 O18 2.860(12) .
Ba1 O4 2.869(14) .
Ba1 O27 2.890(15) .
Ba1 O29 2.910(12) .
Ba1 O16 2.917(14) .
Ba1 O5 2.945(14) .
Ba1 O25 2.982(13) .
Ba1 O6 3.060(14) .
Ba1 O30 3.078(13) .
Ba1 O21 3.121(13) .
Ba1 Sb9 3.736(2) .
Sb1 O14 1.952(15) .
Sb1 O25 1.975(14) .
Sb1 O32 1.983(13) .
Sb1 O1 2.097(13) .
Sb1 C11 2.124(12) .
Sb1 O27 2.141(15) .
Sb1 Sb10 3.172(2) .
Sb1 Sb6 3.294(2) .
Sb2 O22 1.940(14) .
Sb2 O34 2.002(12) .
Sb2 O7 2.007(13) .
Sb2 O9 2.018(14) .
Sb2 C21 2.097(12) .
Sb2 O18 2.128(13) .
Sb2 Sb4 3.159(2) .
Sb2 Sb5 3.1755(19) .
Sb3 O2 1.983(13) .
Sb3 O7 1.994(14) .
Sb3 O13 2.005(13) .
Sb3 O23 2.060(15) .
Sb3 C31 2.107(10) .
Sb3 O11 2.127(12) .
Sb3 Sb14 3.046(2) .
Sb3 Sb12 3.295(2) .
Sb4 O34 1.917(12) .
Sb4 O12 1.942(13) .
Sb4 O6 1.950(13) .
Sb4 C41 2.067(12) .
Sb4 O18 2.115(13) .
Sb4 O3 2.149(13) .
Sb5 O9 1.945(13) .
Sb5 O30 1.963(12) .
Sb5 O11 2.034(13) .
Sb5 O3 2.053(14) .
Sb5 O18 2.058(13) .
Sb5 C51 2.092(10) .
Sb6 O21 1.920(14) .
Sb6 O20 1.978(15) .
Sb6 O26 2.042(13) .
Sb6 O27 2.047(14) .
Sb6 C61 2.080(10) .
Sb6 O1 2.088(13) .
Sb6 Sb10 3.189(2) .
Sb7 O17 1.916(13) .
Sb7 O16 1.985(14) .
Sb7 O21 1.996(14) .
Sb7 O24 2.080(15) .
Sb7 C71 2.098(11) .
Sb7 O4 2.144(14) .
Sb7 Sb8 3.143(2) .
Sb8 O31 1.956(14) .
Sb8 O17 1.975(14) .
Sb8 O19 2.012(15) .
Sb8 C81B 2.07(2) .
Sb8 O4 2.110(14) .
Sb8 O26 2.148(15) .
Sb8 C81A 2.16(2) .
Sb8 Sb11 3.171(2) .
Sb8 Sb14 3.296(2) .
Sb9 O8 1.968(14) .
Sb9 O30 1.971(13) .
Sb9 O29 1.986(13) .
Sb9 O15 2.077(15) .
Sb9 C91 2.081(12) .
Sb9 O5 2.153(15) .
Sb9 Sb12 3.147(2) .
Sb10 O28 1.953(18) .
Sb10 O32 1.966(15) .
Sb10 O20 2.009(14) .
Sb10 O33 2.021(16) .
Sb10 C101 2.076(18) .
Sb10 O27 2.115(15) .
Sb11 O12 1.945(14) .
Sb11 O22 1.953(13) .
Sb11 O31 1.982(13) .
Sb11 O4 2.075(16) .
Sb11 C111 2.100(12) .
Sb11 O24 2.147(14) .
Sb12 O10 1.905(16) .
Sb12 O8 1.969(13) .
Sb12 O23 2.015(12) .
Sb12 C121 2.094(11) .
Sb12 O5 2.113(13) .
Sb12 O11 2.118(13) .
Sb12 Sb13 3.164(2) .
Sb13 O28 1.943(18) .
Sb13 O14 1.961(14) .
Sb13 C161 1.97(3) .
Sb13 O10 2.014(13) .
Sb13 O5 2.043(16) .
Sb13 O15 2.138(14) .
Sb13 C131 2.20(2) .
Sb14 O33 1.94(2) .
Sb14 O2 1.964(13) .
Sb14 O13 2.015(12) .
Sb14 O19 2.081(17) .
Sb14 C141 2.10(2) .
Sb14 O26 2.106(14) .
Sb14 C151 2.17(2) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C14 C17 1.603(17) .
C15 C16 1.3900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C27 1.582(17) .
C25 C26 1.3900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 C37 1.556(15) .
C35 C36 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C47 1.564(16) .
C45 C46 1.3900 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C57 1.568(16) .
C55 C56 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C67 1.576(16) .
C65 C66 1.3900 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C74 C77 1.559(16) .
C75 C76 1.3900 .
C81A C82A 1.3900 .
C81A C86A 1.3900 .
C82A C83A 1.3900 .
C83A C84A 1.3900 .
C84A C85A 1.3900 .
C84A C87A 1.610(19) .
C85A C86A 1.3900 .
C81B C82B 1.3900 .
C81B C86B 1.3900 .
C82B C83B 1.3900 .
C83B C84B 1.3900 .
C84B C85B 1.3900 .
C84B C87B 1.597(19) .
C85B C86B 1.3900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C94 C97 1.561(18) .
C95 C96 1.3900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C104 C107 1.593(19) .
C105 C106 1.3900 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C114 C117 1.579(16) .
C115 C116 1.3900 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C124 C127 1.599(17) .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C134 C137 1.59(2) .
C135 C136 1.3900 .
C135 C157 2.03(6) 1_545
C141 C142 1.3900 .
C141 C146 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C144 C147 1.60(2) .
C145 C146 1.3900 .
C145 C145 1.44(6) 2_567
C151 C152 1.3900 .
C151 C156 1.3900 .
C152 C153 1.3900 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C154 C157 1.61(2) .
C155 C156 1.3900 .
C157 C135 2.03(15) 1_565
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C164 C167 1.53(5) .
C165 C166 1.3900 .
