#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:54:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561228.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_1561228
loop_
_publ_author_name
'Chapple, Peter M.'
'Cartron, Julien'
'Hamdoun, Ghanem'
'Kahlal, Samia'
'Cordier, Marie'
'Oulyadi, Hassan'
'Carpentier, Jean-François'
'Saillard, Jean-Yves'
'Sarazin, Yann'
_publ_section_title
;
 Metal--metal bonded alkaline-earth distannyls
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              7098
_journal_page_last               7114
_journal_paper_doi               10.1039/D1SC00436K
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C116 H148 Ba2 O11 Sn4'
_chemical_formula_sum            'C116 H148 Ba2 O11 Sn4'
_chemical_formula_weight         2467.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2099(9)
_cell_length_b                   35.155(2)
_cell_length_c                   18.6605(10)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5447
_cell_measurement_theta_min      2.2584
_cell_measurement_wavelength     0.710730
_cell_volume                     11289.9(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0212183
_diffrn_orient_matrix_UB_12      0.0174811
_diffrn_orient_matrix_UB_13      -0.0248021
_diffrn_orient_matrix_UB_21      -0.0214943
_diffrn_orient_matrix_UB_22      -0.0433343
_diffrn_orient_matrix_UB_23      -0.0130125
_diffrn_orient_matrix_UB_31      -0.0496395
_diffrn_orient_matrix_UB_32      0.0262364
_diffrn_orient_matrix_UB_33      -0.0049671
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.183
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         20964
_refine_ls_number_restraints     1037
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+76.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                18131
_reflns_number_total             20964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc00436k3.cif
_cod_data_source_block           PC0507
_cod_depositor_comments
'Adding full bibliography for 1561223--1561228.cif.'
_cod_database_code               1561228
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.64186(6) 0.31605(3) 0.1632(2) 0.0410(2) Uani 1 1 d . . . . .
C1 C 0.6332(9) 0.3008(4) 0.0480(7) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.5702(11) 0.3090(6) 0.0069(9) 0.064(5) Uani 1 1 d . . . . .
H2 H 0.527266 0.321519 0.028491 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5660(15) 0.3000(6) -0.0644(11) 0.089(7) Uani 1 1 d . . . . .
H3 H 0.520026 0.305499 -0.090614 0.106 Uiso 1 1 calc R U . . .
C4 C 0.6273(16) 0.2831(6) -0.0981(10) 0.082(7) Uani 1 1 d . . . . .
H4 H 0.624535 0.277236 -0.147734 0.098 Uiso 1 1 calc R U . . .
C5 C 0.6916(13) 0.2747(5) -0.0604(9) 0.068(5) Uani 1 1 d . . . . .
H5 H 0.734428 0.263104 -0.083810 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6965(11) 0.2831(4) 0.0148(8) 0.053(4) Uani 1 1 d . . . . .
H6 H 0.741782 0.276842 0.041390 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7683(9) 0.3271(4) 0.1616(8) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.7953(11) 0.3568(5) 0.1198(10) 0.069(5) Uani 1 1 d . . . . .
H8 H 0.759457 0.371431 0.092578 0.082 Uiso 1 1 calc R U . . .
C9 C 0.8744(12) 0.3657(6) 0.1171(11) 0.078(6) Uani 1 1 d . . . . .
H9 H 0.890748 0.385704 0.086309 0.094 Uiso 1 1 calc R U . . .
C10 C 0.9276(11) 0.3477(5) 0.1552(10) 0.061(4) Uani 1 1 d . . . . .
H10 H 0.980929 0.354439 0.152565 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9017(10) 0.3181(5) 0.1999(11) 0.065(5) Uani 1 1 d . . . . .
H11 H 0.938187 0.304441 0.228103 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8229(10) 0.3087(5) 0.2033(9) 0.055(4) Uani 1 1 d . . . . .
H12 H 0.806553 0.289163 0.235050 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6431(8) 0.2578(4) 0.2059(8) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.6088(8) 0.2269(4) 0.1699(9) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.587484 0.230915 0.123549 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6050(11) 0.1906(5) 0.1999(12) 0.068(5) Uani 1 1 d . . . . .
H15 H 0.581710 0.170285 0.174035 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6356(10) 0.1842(5) 0.2680(10) 0.062(5) Uani 1 1 d . . . . .
H16 H 0.631910 0.159813 0.289731 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6708(9) 0.2135(4) 0.3028(8) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.693946 0.209184 0.348290 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6735(8) 0.2499(4) 0.2727(8) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.697045 0.269943 0.299128 0.050 Uiso 1 1 calc R U . . .
Sn2 Sn 0.42077(6) 0.45550(3) 0.3729(2) 0.0438(2) Uani 1 1 d . U . . .
C19 C 0.2929(9) 0.4505(4) 0.3653(9) 0.0474(7) Uani 1 1 d . U . . .
C20 C 0.2424(9) 0.4759(4) 0.3938(8) 0.0480(7) Uani 1 1 d . U . . .
H20 H 0.261318 0.496829 0.420773 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1617(9) 0.4713(4) 0.3833(8) 0.0484(8) Uani 1 1 d . U . . .
H21 H 0.127106 0.489781 0.402183 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1335(9) 0.4422(4) 0.3483(8) 0.0486(8) Uani 1 1 d . U . . .
H22 H 0.079315 0.441565 0.338489 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1779(9) 0.4132(4) 0.3257(8) 0.0486(8) Uani 1 1 d . U . . .
H23 H 0.156588 0.390796 0.305199 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2597(9) 0.4185(4) 0.3348(9) 0.0482(7) Uani 1 1 d . U . . .
H24 H 0.293329 0.398777 0.318968 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4243(7) 0.5177(4) 0.3679(8) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.4337(10) 0.5423(4) 0.4254(10) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.438703 0.531938 0.472190 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4362(11) 0.5818(5) 0.4168(10) 0.064(5) Uani 1 1 d . . . . .
H27 H 0.444311 0.597520 0.457471 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4268(11) 0.5987(6) 0.3490(12) 0.076(6) Uani 1 1 d . . . . .
H28 H 0.428672 0.625488 0.342758 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4150(10) 0.5746(5) 0.2925(10) 0.059(4) Uani 1 1 d . . . . .
H29 H 0.405819 0.584941 0.246311 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4161(9) 0.5354(5) 0.3009(10) 0.058(4) Uani 1 1 d . . . . .
H30 H 0.411011 0.519898 0.259449 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4286(8) 0.4481(4) 0.4908(8) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.3704(11) 0.4292(5) 0.5277(9) 0.058(4) Uani 1 1 d . . . . .
H32 H 0.324753 0.421110 0.503390 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3792(13) 0.4220(5) 0.6012(11) 0.072(5) Uani 1 1 d . . . . .
H33 H 0.339075 0.409350 0.626730 0.086 Uiso 1 1 calc R U . . .
C34 C 0.4469(12) 0.4333(5) 0.6371(11) 0.071(5) Uani 1 1 d . . . . .
H34 H 0.452448 0.428626 0.686989 0.085 Uiso 1 1 calc R U . . .
C35 C 0.5022(10) 0.4502(6) 0.6014(10) 0.062(5) Uani 1 1 d . . . . .
H35 H 0.548648 0.457249 0.625553 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4943(10) 0.4584(5) 0.5271(9) 0.058(4) Uani 1 1 d . . . . .
H36 H 0.535056 0.471184 0.502548 0.069 Uiso 1 1 calc R U . . .
Ba1 Ba 0.52655(4) 0.38607(2) 0.2643(2) 0.03711(19) Uani 1 1 d . . . . .
O1 O 0.5066(3) 0.33995(11) 0.38139(17) 0.089(2) Uani 1 1 d D U . . .
C37 C 0.5488(3) 0.30515(12) 0.37811(17) 0.089(2) Uani 1 1 d D U . . .
H37A H 0.599222 0.308927 0.353558 0.107 Uiso 1 1 calc R U . . .
H37B H 0.518794 0.285597 0.351815 0.107 Uiso 1 1 calc R U . . .
C38 C 0.5610(2) 0.29355(16) 0.45251(18) 0.089(2) Uani 1 1 d D U . . .
H38A H 0.567998 0.265677 0.456262 0.107 Uiso 1 1 calc R U . . .
H38B H 0.606813 0.306431 0.473417 0.107 Uiso 1 1 calc R U . . .
C39 C 0.4900(3) 0.30560(12) 0.4875(2) 0.089(2) Uani 1 1 d D U . . .
H39A H 0.497694 0.308798 0.539752 0.107 Uiso 1 1 calc R U . . .
H39B H 0.447266 0.287281 0.479100 0.107 Uiso 1 1 calc R U . . .
C40 C 0.4748(3) 0.34172(11) 0.45282(18) 0.089(2) Uani 1 1 d D U . . .
H40A H 0.418105 0.346477 0.450684 0.107 Uiso 1 1 calc R U . . .
H40B H 0.499373 0.362654 0.480089 0.107 Uiso 1 1 calc R U . . .
O2 O 0.6568(2) 0.39065(13) 0.34311(19) 0.0747(18) Uani 1 1 d D U . . .
C41 C 0.7239(3) 0.36771(14) 0.35447(18) 0.0747(18) Uani 1 1 d D U . . .
H41A H 0.767147 0.376183 0.323358 0.090 Uiso 1 1 calc R U . . .
H41B H 0.712411 0.340696 0.343823 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7441(4) 0.37249(12) 0.43002(19) 0.0747(18) Uani 1 1 d D U . . .
H42A H 0.713208 0.355267 0.460797 0.090 Uiso 1 1 calc R U . . .
H42B H 0.800093 0.367595 0.438212 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7250(3) 0.41194(12) 0.4437(2) 0.0747(18) Uani 1 1 d D U . . .
H43A H 0.766329 0.429188 0.426278 0.090 Uiso 1 1 calc R U . . .
H43B H 0.716215 0.416574 0.495444 0.090 Uiso 1 1 calc R U . . .
C44 C 0.6539(2) 0.41659(14) 0.4030(2) 0.0748(18) Uani 1 1 d D U . . .
H44A H 0.608332 0.410883 0.433460 0.090 Uiso 1 1 calc R U . . .
H44B H 0.649418 0.443102 0.385595 0.090 Uiso 1 1 calc R U . . .
O3 O 0.6169(5) 0.4405(2) 0.2054(8) 0.1229(4) Uani 1 1 d D U . . .
C45 C 0.6162(5) 0.4810(2) 0.2050(9) 0.1229(4) Uani 1 1 d D U . . .
H45A H 0.593465 0.490949 0.250010 0.148 Uiso 1 1 calc R U . . .
H45B H 0.585341 0.490690 0.164101 0.148 Uiso 1 1 calc R U . . .
C46 C 0.6974(5) 0.4927(2) 0.1983(8) 0.1230(4) Uani 1 1 d D U . . .
H46A H 0.701755 0.518229 0.176491 0.148 Uiso 1 1 calc R U . . .
H46B H 0.723584 0.492835 0.245601 0.148 Uiso 1 1 calc R U . . .
C47 C 0.7301(6) 0.4638(3) 0.1519(7) 0.1230(3) Uani 1 1 d D U . . .
H47A H 0.787225 0.462046 0.157627 0.148 Uiso 1 1 calc R U . . .
H47B H 0.717668 0.468823 0.100999 0.148 Uiso 1 1 calc R U . . .
C48 C 0.6919(6) 0.4297(2) 0.1774(8) 0.1230(3) Uani 1 1 d D U . . .
H48A H 0.685450 0.411291 0.137645 0.148 Uiso 1 1 calc R U . . .
H48B H 0.723331 0.417492 0.215454 0.148 Uiso 1 1 calc R U . . .
O4 O 0.4409(6) 0.4159(3) 0.1542(4) 0.114(2) Uani 1 1 d D U . . .
C49 C 0.3791(7) 0.4428(3) 0.1572(4) 0.115(2) Uani 1 1 d D U . . .
H49A H 0.397261 0.467104 0.178152 0.137 Uiso 1 1 calc R U . . .
H49B H 0.335749 0.432930 0.186734 0.137 Uiso 1 1 calc R U . . .
C50 C 0.3540(7) 0.4484(3) 0.0831(5) 0.115(2) Uani 1 1 d D U . . .
H50A H 0.299225 0.456821 0.080844 0.137 Uiso 1 1 calc R U . . .
H50B H 0.387154 0.467293 0.058376 0.137 Uiso 1 1 calc R U . . .
C51 C 0.3633(6) 0.4109(3) 0.0519(5) 0.115(2) Uani 1 1 d D U . . .
H51A H 0.368320 0.412310 -0.000904 0.138 Uiso 1 1 calc R U . . .
H51B H 0.319144 0.394099 0.064294 0.138 Uiso 1 1 calc R U . . .
C52 C 0.4348(6) 0.3980(3) 0.0849(5) 0.115(2) Uani 1 1 d D U . . .
H52A H 0.434014 0.369978 0.090352 0.137 Uiso 1 1 calc R U . . .
H52B H 0.479819 0.405011 0.054710 0.137 Uiso 1 1 calc R U . . .
O5A O 0.4012(9) 0.3425(2) 0.2359(5) 0.1087(2) Uani 0.674(17) 1 d D U P A 1
C53A C 0.4070(10) 0.3199(3) 0.1728(5) 0.10868(18) Uani 0.674(17) 1 d D U P A 1
H53A H 0.459278 0.322384 0.151136 0.130 Uiso 0.674(17) 1 calc R U P A 1
H53B H 0.367669 0.327755 0.137118 0.130 Uiso 0.674(17) 1 calc R U P A 1
C54A C 0.3933(9) 0.2807(2) 0.1960(6) 0.10868(18) Uani 0.674(17) 1 d D U P A 1
H54A H 0.373345 0.264954 0.156013 0.130 Uiso 0.674(17) 1 calc R U P A 1
H54B H 0.441435 0.269025 0.214904 0.130 Uiso 0.674(17) 1 calc R U P A 1
C55A C 0.3355(7) 0.2849(3) 0.2518(6) 0.10868(18) Uani 0.674(17) 1 d D U P A 1
H55A H 0.335490 0.262836 0.284628 0.130 Uiso 0.674(17) 1 calc R U P A 1
H55B H 0.282801 0.288217 0.231366 0.130 Uiso 0.674(17) 1 calc R U P A 1
C56A C 0.3614(9) 0.3192(3) 0.2878(5) 0.10868(19) Uani 0.674(17) 1 d D U P A 1
H56A H 0.316394 0.333099 0.307843 0.130 Uiso 0.674(17) 1 calc R U P A 1
H56B H 0.396982 0.312576 0.327640 0.130 Uiso 0.674(17) 1 calc R U P A 1
O5B O 0.4182(6) 0.3298(3) 0.2394(9) 0.1087(2) Uani 0.326(17) 1 d D U P A 2
C53B C 0.4323(5) 0.2962(3) 0.1989(11) 0.10868(18) Uani 0.326(17) 1 d D U P A 2
H53C H 0.466348 0.278559 0.225826 0.130 Uiso 0.326(17) 1 calc R U P A 2
H53D H 0.457541 0.302465 0.152734 0.130 Uiso 0.326(17) 1 calc R U P A 2
C54B C 0.3560(6) 0.2791(3) 0.1868(11) 0.10868(18) Uani 0.326(17) 1 d D U P A 2
H54C H 0.356084 0.263001 0.143244 0.130 Uiso 0.326(17) 1 calc R U P A 2
H54D H 0.339838 0.263420 0.228363 0.130 Uiso 0.326(17) 1 calc R U P A 2
C55B C 0.3057(6) 0.3118(3) 0.1781(9) 0.10868(18) Uani 0.326(17) 1 d D U P A 2
H55C H 0.250867 0.305237 0.188258 0.130 Uiso 0.326(17) 1 calc R U P A 2
H55D H 0.309656 0.322452 0.129154 0.130 Uiso 0.326(17) 1 calc R U P A 2
C56B C 0.3365(6) 0.3378(3) 0.2311(8) 0.10868(19) Uani 0.326(17) 1 d D U P A 2
H56C H 0.328988 0.364444 0.215145 0.130 Uiso 0.326(17) 1 calc R U P A 2
H56D H 0.309273 0.334383 0.277380 0.130 Uiso 0.326(17) 1 calc R U P A 2
Sn3 Sn 0.11936(5) 0.18319(3) 0.1336(2) 0.0415(2) Uani 1 1 d . . . . .
C57 C 0.2444(9) 0.1739(4) 0.1234(8) 0.044(3) Uani 1 1 d . . . . .
C58 C 0.2739(10) 0.1472(5) 0.0721(9) 0.060(4) Uani 1 1 d . . . . .
H58 H 0.239528 0.134848 0.039733 0.072 Uiso 1 1 calc R U . . .
C59 C 0.3530(11) 0.1395(6) 0.0698(11) 0.073(6) Uani 1 1 d . . . . .
H59 H 0.371340 0.122555 0.034026 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4044(11) 0.1544(6) 0.1145(11) 0.067(5) Uani 1 1 d . . . . .
H60 H 0.457682 0.147457 0.112524 0.080 Uiso 1 1 calc R U . . .
C61 C 0.3782(10) 0.1798(6) 0.1630(13) 0.079(7) Uani 1 1 d . . . . .
H61 H 0.415013 0.191963 0.193186 0.095 Uiso 1 1 calc R U . . .
C62 C 0.2989(9) 0.1891(5) 0.1711(10) 0.061(4) Uani 1 1 d . . . . .
H62 H 0.282637 0.205569 0.208646 0.073 Uiso 1 1 calc R U . . .
C63 C 0.1259(7) 0.2438(3) 0.1660(7) 0.052(4) Uani 1 1 d G . . . .
C64 C 0.1008(6) 0.2544(4) 0.2340(6) 0.069(5) Uani 1 1 d G . . . .
H64 H 0.082996 0.235636 0.266698 0.083 Uiso 1 1 calc R U . . .
C65 C 0.1017(8) 0.2925(4) 0.2540(7) 0.092(7) Uani 1 1 d G . . . .
H65 H 0.084590 0.299747 0.300381 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1278(9) 0.3199(3) 0.2061(10) 0.106(9) Uani 1 1 d G . . . .
H66 H 0.128445 0.345977 0.219737 0.127 Uiso 1 1 calc R U . . .
C67 C 0.1529(9) 0.3093(3) 0.1381(9) 0.101(8) Uani 1 1 d G . . . .
H67 H 0.170705 0.328096 0.105409 0.121 Uiso 1 1 calc R U . . .
C68 C 0.1520(8) 0.2712(4) 0.1181(6) 0.086(7) Uani 1 1 d G . . . .
H68 H 0.169112 0.263985 0.071725 0.103 Uiso 1 1 calc R U . . .
C69 C 0.0905(6) 0.1916(3) 0.0190(5) 0.053(4) Uani 1 1 d G . . . .
C70 C 0.0126(5) 0.1871(3) 0.0013(6) 0.060(5) Uani 1 1 d G . . . .
H70 H -0.023964 0.180234 0.037218 0.072 Uiso 1 1 calc R U . . .
C71 C -0.0119(6) 0.1925(3) -0.0690(7) 0.070(5) Uani 1 1 d G . . . .
H71 H -0.065117 0.189374 -0.081051 0.084 Uiso 1 1 calc R U . . .
C72 C 0.0416(8) 0.2025(3) -0.1215(5) 0.073(6) Uani 1 1 d G . . . .
H72 H 0.024881 0.206176 -0.169558 0.088 Uiso 1 1 calc R U . . .
C73 C 0.1195(7) 0.2070(3) -0.1039(6) 0.080(6) Uani 1 1 d G . . . .
H73 H 0.156032 0.213839 -0.139795 0.096 Uiso 1 1 calc R U . . .
C74 C 0.1439(5) 0.2016(3) -0.0336(6) 0.061(4) Uani 1 1 d G . . . .
H74 H 0.197187 0.204700 -0.021526 0.073 Uiso 1 1 calc R U . . .
Sn4 Sn 0.90992(5) 0.04025(2) 0.3368(2) 0.03131(19) Uani 1 1 d . . . . .
C75 C 0.9139(6) -0.0220(3) 0.3332(8) 0.032(3) Uani 1 1 d . . . . .
C76 C 0.9017(9) -0.0398(4) 0.2671(8) 0.043(3) Uani 1 1 d . . . . .
H76 H 0.891051 -0.024346 0.226490 0.051 Uiso 1 1 calc R U . . .
C77 C 0.9045(9) -0.0789(4) 0.2584(9) 0.050(4) Uani 1 1 d . . . . .
H77 H 0.894895 -0.089746 0.212671 0.060 Uiso 1 1 calc R U . . .
C78 C 0.9210(8) -0.1019(5) 0.3154(10) 0.055(4) Uani 1 1 d . . . . .
H78 H 0.923199 -0.128670 0.309320 0.066 Uiso 1 1 calc R U . . .
C79 C 0.9345(9) -0.0859(4) 0.3820(10) 0.054(4) Uani 1 1 d . . . . .
H79 H 0.947479 -0.101494 0.421758 0.065 Uiso 1 1 calc R U . . .
C80 C 0.9288(8) -0.0464(4) 0.3898(8) 0.041(3) Uani 1 1 d . . . . .
H80 H 0.935518 -0.035841 0.436251 0.050 Uiso 1 1 calc R U . . .
C81 C 0.9198(7) 0.0496(4) 0.4508(7) 0.034(3) Uani 1 1 d . . . . .
C82 C 0.9895(9) 0.0427(4) 0.4885(8) 0.042(3) Uani 1 1 d . . . . .
H82 H 1.030167 0.029732 0.464291 0.050 Uiso 1 1 calc R U . . .
C83 C 1.0020(8) 0.0538(4) 0.5588(8) 0.044(3) Uani 1 1 d . . . . .
H83 H 1.050223 0.048273 0.581297 0.053 Uiso 1 1 calc R U . . .
C84 C 0.9444(10) 0.0729(5) 0.5965(9) 0.055(4) Uani 1 1 d . . . . .
H84 H 0.952632 0.080689 0.644638 0.066 Uiso 1 1 calc R U . . .
C85 C 0.8758(10) 0.0803(6) 0.5629(8) 0.061(5) Uani 1 1 d . . . . .
H85 H 0.835861 0.093384 0.587944 0.073 Uiso 1 1 calc R U . . .
C86 C 0.8632(9) 0.0689(4) 0.4921(8) 0.044(3) Uani 1 1 d . . . . .
H86 H 0.814374 0.074441 0.470664 0.053 Uiso 1 1 calc R U . . .
C87 C 0.7824(7) 0.0447(3) 0.3262(8) 0.034(3) Uani 1 1 d . . . . .
C88 C 0.7300(8) 0.0190(4) 0.3541(7) 0.037(3) Uani 1 1 d . . . . .
H88 H 0.748544 -0.001412 0.382740 0.045 Uiso 1 1 calc R U . . .
C89 C 0.6503(8) 0.0222(4) 0.3413(9) 0.048(4) Uani 1 1 d . . . . .
H89 H 0.615754 0.003793 0.360736 0.058 Uiso 1 1 calc R U . . .
C90 C 0.6222(8) 0.0506(5) 0.3023(9) 0.049(4) Uani 1 1 d . . . . .
H90 H 0.567685 0.053036 0.296101 0.058 Uiso 1 1 calc R U . . .
C91 C 0.6721(9) 0.0770(4) 0.2703(9) 0.050(4) Uani 1 1 d . . . . .
H91 H 0.652028 0.096558 0.240383 0.060 Uiso 1 1 calc R U . . .
C92 C 0.7522(8) 0.0741(4) 0.2831(7) 0.039(3) Uani 1 1 d . . . . .
H92 H 0.786489 0.092230 0.262465 0.046 Uiso 1 1 calc R U . . .
Ba2 Ba 0.50243(4) 0.11538(2) 0.7287(2) 0.02817(15) Uani 1 1 d . . . . .
O6 O 0.3773(4) 0.1186(2) 0.8160(5) 0.056(3) Uani 1 1 d D . . . .
C93 C 0.3622(6) 0.0867(3) 0.8606(7) 0.085(7) Uani 1 1 d D . . . .
H93A H 0.400587 0.085421 0.900054 0.102 Uiso 1 1 calc R U . . .
H93B H 0.365312 0.062824 0.832547 0.102 Uiso 1 1 calc R U . . .
C94 C 0.2830(6) 0.0920(3) 0.8895(7) 0.078(6) Uani 1 1 d D . . . .
H94A H 0.245299 0.076111 0.862820 0.094 Uiso 1 1 calc R U . . .
H94B H 0.281166 0.084705 0.940767 0.094 Uiso 1 1 calc R U . . .
C95 C 0.2649(6) 0.1324(3) 0.8808(7) 0.105(8) Uani 1 1 d D . . . .
H95A H 0.208455 0.136489 0.873762 0.126 Uiso 1 1 calc R U . . .
H95B H 0.282602 0.147433 0.922588 0.126 Uiso 1 1 calc R U . . .
C96 C 0.3087(6) 0.1420(3) 0.8166(6) 0.099(8) Uani 1 1 d D . . . .
H96A H 0.276956 0.137119 0.773291 0.119 Uiso 1 1 calc R U . . .
H96B H 0.323227 0.169263 0.817213 0.119 Uiso 1 1 calc R U . . .
O7 O 0.5526(5) 0.1581(3) 0.8452(4) 0.089(2) Uani 1 1 d D U . . .
C97 C 0.6328(5) 0.1646(5) 0.8583(5) 0.089(2) Uani 1 1 d D U . . .
H97A H 0.650815 0.187395 0.831984 0.107 Uiso 1 1 calc R U . . .
H97B H 0.663970 0.142446 0.842457 0.107 Uiso 1 1 calc R U . . .
C98 C 0.6410(5) 0.1703(5) 0.9364(5) 0.089(2) Uani 1 1 d D U . . .
H98A H 0.660503 0.146813 0.959560 0.107 Uiso 1 1 calc R U . . .
H98B H 0.677877 0.191237 0.946489 0.107 Uiso 1 1 calc R U . . .
C99 C 0.5634(6) 0.1798(4) 0.9630(5) 0.089(2) Uani 1 1 d D U . . .
H99A H 0.556015 0.170967 1.012959 0.107 Uiso 1 1 calc R U . . .
H99B H 0.553500 0.207488 0.960557 0.107 Uiso 1 1 calc R U . . .
C100 C 0.5137(5) 0.1590(4) 0.9136(5) 0.089(2) Uani 1 1 d D U . . .
H10A H 0.504893 0.132756 0.931239 0.107 Uiso 1 1 calc R U . . .
H10B H 0.462686 0.171790 0.909008 0.107 Uiso 1 1 calc R U . . .
O8 O 0.6170(6) 0.1648(3) 0.6790(6) 0.046(2) Uani 1 1 d . . . . .
C101 C 0.6110(11) 0.2057(5) 0.6771(9) 0.062(5) Uani 1 1 d . . . . .
H10C H 0.630119 0.216776 0.722637 0.075 Uiso 1 1 calc R U . . .
H10D H 0.556236 0.213519 0.670301 0.075 Uiso 1 1 calc R U . . .
C102 C 0.6594(14) 0.2191(6) 0.6160(13) 0.090(6) Uani 1 1 d . U . . .
H10E H 0.697365 0.238503 0.632137 0.108 Uiso 1 1 calc R U . . .
H10F H 0.626483 0.230285 0.577959 0.108 Uiso 1 1 calc R U . . .
C103 C 0.7003(11) 0.1842(6) 0.5894(10) 0.073(5) Uani 1 1 d . U . . .
H10G H 0.675119 0.174126 0.545619 0.088 Uiso 1 1 calc R U . . .
H10H H 0.755630 0.189478 0.579098 0.088 Uiso 1 1 calc R U . . .
C104 C 0.6920(9) 0.1571(5) 0.6503(10) 0.059(4) Uani 1 1 d . . . . .
H10I H 0.695654 0.130493 0.633416 0.071 Uiso 1 1 calc R U . . .
H10J H 0.732826 0.161593 0.686728 0.071 Uiso 1 1 calc R U . . .
O9 O 0.5804(6) 0.0781(3) 0.6210(5) 0.043(2) Uani 1 1 d . . . . .
C105 C 0.5626(11) 0.0900(6) 0.5510(9) 0.071(6) Uani 1 1 d . . . . .
H10K H 0.557853 0.118014 0.549272 0.086 Uiso 1 1 calc R U . . .
H10L H 0.512698 0.078701 0.535447 0.086 Uiso 1 1 calc R U . . .
C106 C 0.6265(12) 0.0771(5) 0.5032(8) 0.063(5) Uani 1 1 d . . . . .
H10M H 0.669799 0.095653 0.502297 0.076 Uiso 1 1 calc R U . . .
H10N H 0.607803 0.072693 0.453754 0.076 Uiso 1 1 calc R U . . .
C107 C 0.6500(11) 0.0405(5) 0.5391(11) 0.068(5) Uani 1 1 d . . . . .
H10O H 0.706349 0.035819 0.533290 0.081 Uiso 1 1 calc R U . . .
H10P H 0.620863 0.018718 0.519026 0.081 Uiso 1 1 calc R U . . .
C108 C 0.6294(10) 0.0467(4) 0.6178(7) 0.047(4) Uani 1 1 d . . . . .
H10Q H 0.602922 0.023964 0.637327 0.056 Uiso 1 1 calc R U . . .
H10R H 0.677041 0.051382 0.646187 0.056 Uiso 1 1 calc R U . . .
O10 O 0.3988(5) 0.0636(2) 0.6762(6) 0.083(2) Uani 1 1 d D U . . .
C109 C 0.4094(5) 0.0248(3) 0.6574(9) 0.083(2) Uani 1 1 d D U . . .
H10S H 0.431030 0.010362 0.698356 0.100 Uiso 1 1 calc R U . . .
H10T H 0.445656 0.022534 0.616381 0.100 Uiso 1 1 calc R U . . .
C110 C 0.3319(6) 0.0099(2) 0.6378(9) 0.083(2) Uani 1 1 d D U . . .
H11A H 0.335581 -0.006646 0.595047 0.100 Uiso 1 1 calc R U . . .
H11B H 0.309659 -0.004982 0.677814 0.100 Uiso 1 1 calc R U . . .
C111 C 0.2836(6) 0.0433(3) 0.6225(7) 0.083(2) Uani 1 1 d D U . . .
H11C H 0.287935 0.051063 0.571709 0.100 Uiso 1 1 calc R U . . .
H11D H 0.228342 0.038390 0.634117 0.100 Uiso 1 1 calc R U . . .
C112 C 0.3170(5) 0.0717(3) 0.6701(7) 0.083(2) Uani 1 1 d D U . . .
H11E H 0.309040 0.097515 0.650258 0.100 Uiso 1 1 calc R U . . .
H11F H 0.291926 0.070444 0.717842 0.100 Uiso 1 1 calc R U . . .
O11 O 0.3640(9) 0.3036(3) 0.0128(7) 0.26(2) Uani 1 1 d D . . . .
C113 C 0.3102(8) 0.3159(3) -0.0401(7) 0.154(10) Uani 1 1 d D U . . .
H11G H 0.335859 0.333154 -0.074714 0.185 Uiso 1 1 calc R U . . .
H11H H 0.266349 0.329612 -0.017497 0.185 Uiso 1 1 calc R U . . .
C114 C 0.2821(7) 0.2813(3) -0.0767(8) 0.154(10) Uani 1 1 d D U . . .
H11I H 0.230260 0.273915 -0.058435 0.185 Uiso 1 1 calc R U . . .
H11J H 0.278333 0.285600 -0.129016 0.185 Uiso 1 1 calc R U . . .
C115 C 0.3392(9) 0.2515(3) -0.0611(7) 0.179(11) Uani 1 1 d D U . . .
H11K H 0.314699 0.226005 -0.059922 0.214 Uiso 1 1 calc R U . . .
H11L H 0.381839 0.251418 -0.096789 0.214 Uiso 1 1 calc R U . . .
C116 C 0.3671(10) 0.2627(3) 0.0094(6) 0.235(13) Uani 1 1 d D U . . .
H11M H 0.333831 0.251462 0.047207 0.282 Uiso 1 1 calc R U . . .
H11N H 0.421027 0.253738 0.016678 0.282 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
Sn Sn -0.6537 1.4246 '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
_geom_angle_publ_flag
C13 Sn1 C7 99.1(5) . . ?
C13 Sn1 C1 97.3(5) . . ?
C7 Sn1 C1 95.5(6) . . ?
C13 Sn1 Ba1 116.2(3) . . ?
C7 Sn1 Ba1 114.8(4) . . ?
C1 Sn1 Ba1 128.4(4) . . ?
C2 C1 C6 117.8(14) . . ?
C2 C1 Sn1 123.3(12) . . ?
C6 C1 Sn1 118.9(11) . . ?
C1 C2 C3 123(2) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.4(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.5(16) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C12 C7 C8 116.2(15) . . ?
C12 C7 Sn1 125.5(11) . . ?
C8 C7 Sn1 118.0(12) . . ?
C7 C8 C9 121.1(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 123.2(18) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 117.1(17) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C12 C11 C10 120.6(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C7 C12 C11 121.6(16) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C18 C13 C14 115.9(14) . . ?
C18 C13 Sn1 121.2(10) . . ?
C14 C13 Sn1 122.8(11) . . ?
C15 C14 C13 122.3(15) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 119.7(16) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 118.8(16) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.1(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 122.2(14) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C25 Sn2 C19 96.0(5) . . ?
C25 Sn2 C31 99.0(5) . . ?
C19 Sn2 C31 96.6(6) . . ?
C25 Sn2 Ba1 129.0(3) . . ?
C19 Sn2 Ba1 114.0(4) . . ?
C31 Sn2 Ba1 116.2(3) . . ?
C20 C19 C24 115.5(14) . . ?
C20 C19 Sn2 124.1(11) . . ?
C24 C19 Sn2 120.2(11) . . ?
C19 C20 C21 120.1(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 121.7(15) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 122.6(15) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 115.2(14) . . ?
C22 C23 H23 122.4 . . ?
C24 C23 H23 122.4 . . ?
C19 C24 C23 124.1(14) . . ?
C19 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
C26 C25 C30 115.1(14) . . ?
C26 C25 Sn2 126.4(12) . . ?
C30 C25 Sn2 118.6(11) . . ?
C25 C26 C27 122.2(16) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 121.3(17) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 116.6(18) . . ?
C29 C28 H28 121.7 . . ?
C27 C28 H28 121.7 . . ?
C28 C29 C30 121.9(18) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 122.8(16) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C36 C31 C32 118.6(15) . . ?
C36 C31 Sn2 120.7(12) . . ?
C32 C31 Sn2 120.3(11) . . ?
C31 C32 C33 119.6(17) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.5(19) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.4(18) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.3(18) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.5(17) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O2 Ba1 O5A 144.0(3) . . ?
O2 Ba1 O3 72.5(3) . . ?
O5A Ba1 O3 141.5(4) . . ?
O2 Ba1 O4 146.9(3) . . ?
O5A Ba1 O4 68.9(3) . . ?
O3 Ba1 O4 74.5(4) . . ?
O2 Ba1 O1 72.76(18) . . ?
O5A Ba1 O1 73.8(2) . . ?
O3 Ba1 O1 144.6(3) . . ?
O4 Ba1 O1 139.2(3) . . ?
O2 Ba1 O5B 134.4(3) . . ?
O3 Ba1 O5B 146.0(5) . . ?
O4 Ba1 O5B 77.6(4) . . ?
O1 Ba1 O5B 68.0(4) . . ?
O2 Ba1 Sn2 94.14(11) . . ?
O5A Ba1 Sn2 95.2(3) . . ?
O3 Ba1 Sn2 92.2(2) . . ?
O4 Ba1 Sn2 83.8(2) . . ?
O1 Ba1 Sn2 83.74(10) . . ?
O5B Ba1 Sn2 103.6(3) . . ?
O2 Ba1 Sn1 82.58(10) . . ?
O5A Ba1 Sn1 87.2(3) . . ?
O3 Ba1 Sn1 87.4(2) . . ?
O4 Ba1 Sn1 99.3(2) . . ?
O1 Ba1 Sn1 94.62(10) . . ?
O5B Ba1 Sn1 78.4(3) . . ?
Sn2 Ba1 Sn1 176.65(3) . . ?
C37 O1 C40 105.7(3) . . ?
C37 O1 Ba1 114.2(3) . . ?
C40 O1 Ba1 139.3(3) . . ?
O1 C37 C38 105.8(3) . . ?
O1 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 103.1(3) . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39 C40 102.0(3) . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39B 111.4 . . ?
C40 C39 H39B 111.4 . . ?
H39A C39 H39B 109.2 . . ?
O1 C40 C39 107.8(3) . . ?
O1 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.5 . . ?
C41 O2 C44 105.7(3) . . ?
C41 O2 Ba1 136.4(3) . . ?
C44 O2 Ba1 115.7(3) . . ?
O2 C41 C42 105.8(3) . . ?
O2 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O2 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C41 103.1(3) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 102.0(3) . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.2 . . ?
O2 C44 C43 107.8(3) . . ?
O2 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O2 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.5 . . ?
C45 O3 C48 105.7(3) . . ?
C45 O3 Ba1 134.9(5) . . ?
C48 O3 Ba1 118.3(5) . . ?
O3 C45 C46 105.8(3) . . ?
O3 C45 H45A 110.6 . . ?
C46 C45 H45A 110.6 . . ?
O3 C45 H45B 110.6 . . ?
C46 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C47 C46 C45 103.1(3) . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C46 C47 C48 101.9(3) . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
C48 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
O3 C48 C47 107.8(3) . . ?
O3 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O3 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
C49 O4 C52 105.7(3) . . ?
C49 O4 Ba1 128.9(5) . . ?
C52 O4 Ba1 123.0(5) . . ?
O4 C49 C50 105.8(3) . . ?
O4 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O4 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C49 103.1(3) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 C52 102.0(3) . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
C52 C51 H51B 111.4 . . ?
H51A C51 H51B 109.2 . . ?
O4 C52 C51 107.8(3) . . ?
O4 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O4 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?
C53A O5A C56A 105.7(3) . . ?
C53A O5A Ba1 115.1(7) . . ?
C56A O5A Ba1 124.8(7) . . ?
O5A C53A C54A 105.7(3) . . ?
O5A C53A H53A 110.6 . . ?
C54A C53A H53A 110.6 . . ?
O5A C53A H53B 110.6 . . ?
C54A C53A H53B 110.6 . . ?
H53A C53A H53B 108.7 . . ?
C55A C54A C53A 103.1(3) . . ?
C55A C54A H54A 111.1 . . ?
C53A C54A H54A 111.1 . . ?
C55A C54A H54B 111.1 . . ?
C53A C54A H54B 111.1 . . ?
H54A C54A H54B 109.1 . . ?
C54A C55A C56A 102.0(3) . . ?
C54A C55A H55A 111.4 . . ?
C56A C55A H55A 111.4 . . ?
C54A C55A H55B 111.4 . . ?
C56A C55A H55B 111.4 . . ?
H55A C55A H55B 109.2 . . ?
O5A C56A C55A 107.9(3) . . ?
O5A C56A H56A 110.1 . . ?
C55A C56A H56A 110.1 . . ?
O5A C56A H56B 110.1 . . ?
C55A C56A H56B 110.1 . . ?
H56A C56A H56B 108.4 . . ?
C53B O5B C56B 105.7(3) . . ?
C53B O5B Ba1 124.8(6) . . ?
C56B O5B Ba1 122.5(6) . . ?
O5B C53B C54B 105.8(3) . . ?
O5B C53B H53C 110.6 . . ?
C54B C53B H53C 110.6 . . ?
O5B C53B H53D 110.6 . . ?
C54B C53B H53D 110.6 . . ?
H53C C53B H53D 108.7 . . ?
C55B C54B C53B 103.1(3) . . ?
C55B C54B H54C 111.1 . . ?
C53B C54B H54C 111.1 . . ?
C55B C54B H54D 111.2 . . ?
C53B C54B H54D 111.1 . . ?
H54C C54B H54D 109.1 . . ?
C54B C55B C56B 101.9(3) . . ?
C54B C55B H55C 111.4 . . ?
C56B C55B H55C 111.4 . . ?
C54B C55B H55D 111.4 . . ?
C56B C55B H55D 111.4 . . ?
H55C C55B H55D 109.2 . . ?
O5B C56B C55B 107.8(3) . . ?
O5B C56B H56C 110.1 . . ?
C55B C56B H56C 110.2 . . ?
O5B C56B H56D 110.1 . . ?
C55B C56B H56D 110.1 . . ?
H56C C56B H56D 108.5 . . ?
C57 Sn3 C69 99.0(5) . . ?
C57 Sn3 C63 96.7(5) . . ?
C69 Sn3 C63 98.4(4) . . ?
C57 Sn3 Ba2 120.8(3) . 3_554 ?
C69 Sn3 Ba2 115.4(3) . 3_554 ?
C63 Sn3 Ba2 121.7(3) . 3_554 ?
C62 C57 C58 116.0(15) . . ?
C62 C57 Sn3 123.2(12) . . ?
C58 C57 Sn3 120.3(11) . . ?
C59 C58 C57 119.6(18) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 124(2) . . ?
C60 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
C59 C60 C61 117.5(18) . . ?
C59 C60 H60 121.3 . . ?
C61 C60 H60 121.3 . . ?
C60 C61 C62 123.3(19) . . ?
C60 C61 H61 118.3 . . ?
C62 C61 H61 118.3 . . ?
C57 C62 C61 119.3(19) . . ?
C57 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 Sn3 119.4(7) . . ?
C68 C63 Sn3 120.5(7) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 Sn3 115.5(5) . . ?
C74 C69 Sn3 124.5(6) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C81 Sn4 C75 100.3(5) . . ?
C81 Sn4 C87 98.9(5) . . ?
C75 Sn4 C87 95.6(4) . . ?
C81 Sn4 Ba2 113.7(3) . 3_654 ?
C75 Sn4 Ba2 133.9(3) . 3_654 ?
C87 Sn4 Ba2 108.1(3) . 3_654 ?
C80 C75 C76 115.1(12) . . ?
C80 C75 Sn4 127.0(10) . . ?
C76 C75 Sn4 117.8(10) . . ?
C77 C76 C75 122.7(13) . . ?
C77 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C78 C77 C76 120.2(15) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 119.6(15) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C78 C79 C80 119.0(15) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C75 C80 C79 123.2(13) . . ?
C75 C80 H80 118.4 . . ?
C79 C80 H80 118.4 . . ?
C82 C81 C86 113.4(12) . . ?
C82 C81 Sn4 122.1(10) . . ?
C86 C81 Sn4 123.7(9) . . ?
C83 C82 C81 123.8(14) . . ?
C83 C82 H82 118.1 . . ?
C81 C82 H82 118.1 . . ?
C82 C83 C84 120.3(13) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 118.5(14) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 121.1(15) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C85 C86 C81 123.0(14) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
C88 C87 C92 117.1(12) . . ?
C88 C87 Sn4 124.8(10) . . ?
C92 C87 Sn4 117.9(9) . . ?
C87 C88 C89 121.7(13) . . ?
C87 C88 H88 119.1 . . ?
C89 C88 H88 119.1 . . ?
C90 C89 C88 120.7(13) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C89 C90 C91 120.8(13) . . ?
C89 C90 H90 119.6 . . ?
C91 C90 H90 119.6 . . ?
C90 C91 C92 118.8(14) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
C91 C92 C87 120.8(13) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
O6 Ba2 O10 74.0(3) . . ?
O6 Ba2 O9 148.2(3) . . ?
O10 Ba2 O9 74.9(3) . . ?
O6 Ba2 O7 75.7(3) . . ?
O10 Ba2 O7 147.5(3) . . ?
O9 Ba2 O7 132.6(3) . . ?
O6 Ba2 O8 137.6(3) . . ?
O10 Ba2 O8 139.3(3) . . ?
O9 Ba2 O8 73.0(3) . . ?
O7 Ba2 O8 72.8(3) . . ?
O6 Ba2 Sn3 78.93(17) . 3 ?
O10 Ba2 Sn3 83.4(2) . 3 ?
O9 Ba2 Sn3 103.7(2) . 3 ?
O7 Ba2 Sn3 101.9(2) . 3 ?
O8 Ba2 Sn3 80.6(2) . 3 ?
O6 Ba2 Sn4 91.48(17) . 3_655 ?
O10 Ba2 Sn4 89.2(2) . 3_655 ?
O9 Ba2 Sn4 81.8(2) . 3_655 ?
O7 Ba2 Sn4 80.2(2) . 3_655 ?
O8 Ba2 Sn4 110.0(2) . 3_655 ?
Sn3 Ba2 Sn4 169.20(3) 3 3_655 ?
C93 O6 C96 107.3(5) . . ?
C93 O6 Ba2 117.8(5) . . ?
C96 O6 Ba2 132.9(5) . . ?
O6 C93 C94 106.5(5) . . ?
O6 C93 H93A 110.4 . . ?
C94 C93 H93A 110.4 . . ?
O6 C93 H93B 110.4 . . ?
C94 C93 H93B 110.4 . . ?
H93A C93 H93B 108.6 . . ?
C95 C94 C93 106.1(6) . . ?
C95 C94 H94A 110.5 . . ?
C93 C94 H94A 110.5 . . ?
C95 C94 H94B 110.5 . . ?
C93 C94 H94B 110.5 . . ?
H94A C94 H94B 108.7 . . ?
C96 C95 C94 101.9(6) . . ?
C96 C95 H95A 111.4 . . ?
C94 C95 H95A 111.4 . . ?
C96 C95 H95B 111.4 . . ?
C94 C95 H95B 111.4 . . ?
H95A C95 H95B 109.3 . . ?
O6 C96 C95 107.3(6) . . ?
O6 C96 H96A 110.3 . . ?
C95 C96 H96A 110.3 . . ?
O6 C96 H96B 110.3 . . ?
C95 C96 H96B 110.3 . . ?
H96A C96 H96B 108.5 . . ?
C97 O7 C100 107.3(5) . . ?
C97 O7 Ba2 121.5(6) . . ?
C100 O7 Ba2 124.0(6) . . ?
O7 C97 C98 106.5(5) . . ?
O7 C97 H97A 110.4 . . ?
C98 C97 H97A 110.4 . . ?
O7 C97 H97B 110.4 . . ?
C98 C97 H97B 110.4 . . ?
H97A C97 H97B 108.6 . . ?
C99 C98 C97 106.2(6) . . ?
C99 C98 H98A 110.5 . . ?
C97 C98 H98A 110.5 . . ?
C99 C98 H98B 110.5 . . ?
C97 C98 H98B 110.5 . . ?
H98A C98 H98B 108.7 . . ?
C100 C99 C98 101.9(6) . . ?
C100 C99 H99A 111.4 . . ?
C98 C99 H99A 111.4 . . ?
C100 C99 H99B 111.4 . . ?
C98 C99 H99B 111.4 . . ?
H99A C99 H99B 109.2 . . ?
O7 C100 C99 107.3(6) . . ?
O7 C100 H10A 110.2 . . ?
C99 C100 H10A 110.2 . . ?
O7 C100 H10B 110.2 . . ?
C99 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
C104 O8 C101 104.1(11) . . ?
C104 O8 Ba2 130.5(9) . . ?
C101 O8 Ba2 125.4(9) . . ?
O8 C101 C102 107.1(15) . . ?
O8 C101 H10C 110.3 . . ?
C102 C101 H10C 110.3 . . ?
O8 C101 H10D 110.3 . . ?
C102 C101 H10D 110.3 . . ?
H10C C101 H10D 108.5 . . ?
C101 C102 C103 104.8(16) . . ?
C101 C102 H10E 110.8 . . ?
C103 C102 H10E 110.8 . . ?
C101 C102 H10F 110.8 . . ?
C103 C102 H10F 110.8 . . ?
H10E C102 H10F 108.9 . . ?
C104 C103 C102 103.1(16) . . ?
C104 C103 H10G 111.2 . . ?
C102 C103 H10G 111.2 . . ?
C104 C103 H10H 111.2 . . ?
C102 C103 H10H 111.2 . . ?
H10G C103 H10H 109.1 . . ?
O8 C104 C103 104.7(14) . . ?
O8 C104 H10I 110.8 . . ?
C103 C104 H10I 110.8 . . ?
O8 C104 H10J 110.8 . . ?
C103 C104 H10J 110.8 . . ?
H10I C104 H10J 108.9 . . ?
C108 O9 C105 109.1(10) . . ?
C108 O9 Ba2 134.9(8) . . ?
C105 O9 Ba2 115.6(8) . . ?
O9 C105 C106 107.9(13) . . ?
O9 C105 H10K 110.1 . . ?
C106 C105 H10K 110.1 . . ?
O9 C105 H10L 110.1 . . ?
C106 C105 H10L 110.1 . . ?
H10K C105 H10L 108.4 . . ?
C105 C106 C107 101.0(14) . . ?
C105 C106 H10M 111.6 . . ?
C107 C106 H10M 111.6 . . ?
C105 C106 H10N 111.6 . . ?
C107 C106 H10N 111.6 . . ?
H10M C106 H10N 109.4 . . ?
C106 C107 C108 104.1(13) . . ?
C106 C107 H10O 110.9 . . ?
C108 C107 H10O 110.9 . . ?
C106 C107 H10P 110.9 . . ?
C108 C107 H10P 110.9 . . ?
H10O C107 H10P 108.9 . . ?
O9 C108 C107 107.2(11) . . ?
O9 C108 H10Q 110.3 . . ?
C107 C108 H10Q 110.3 . . ?
O9 C108 H10R 110.3 . . ?
C107 C108 H10R 110.3 . . ?
H10Q C108 H10R 108.5 . . ?
C109 O10 C112 107.3(5) . . ?
C109 O10 Ba2 130.2(5) . . ?
C112 O10 Ba2 122.3(6) . . ?
O10 C109 C110 106.5(5) . . ?
O10 C109 H10S 110.4 . . ?
C110 C109 H10S 110.4 . . ?
O10 C109 H10T 110.4 . . ?
C110 C109 H10T 110.4 . . ?
H10S C109 H10T 108.6 . . ?
C111 C110 C109 106.2(6) . . ?
C111 C110 H11A 110.5 . . ?
C109 C110 H11A 110.5 . . ?
C111 C110 H11B 110.5 . . ?
C109 C110 H11B 110.5 . . ?
H11A C110 H11B 108.7 . . ?
C112 C111 C110 101.9(6) . . ?
C112 C111 H11C 111.4 . . ?
C110 C111 H11C 111.4 . . ?
C112 C111 H11D 111.4 . . ?
C110 C111 H11D 111.4 . . ?
H11C C111 H11D 109.3 . . ?
O10 C112 C111 107.3(6) . . ?
O10 C112 H11E 110.3 . . ?
C111 C112 H11E 110.3 . . ?
O10 C112 H11F 110.3 . . ?
C111 C112 H11F 110.3 . . ?
H11E C112 H11F 108.5 . . ?
C113 O11 C116 107.3(5) . . ?
O11 C113 C114 106.5(5) . . ?
O11 C113 H11G 110.4 . . ?
C114 C113 H11G 110.4 . . ?
O11 C113 H11H 110.4 . . ?
C114 C113 H11H 110.4 . . ?
H11G C113 H11H 108.6 . . ?
C115 C114 C113 106.1(6) . . ?
C115 C114 H11I 110.5 . . ?
C113 C114 H11I 110.5 . . ?
C115 C114 H11J 110.5 . . ?
C113 C114 H11J 110.5 . . ?
H11I C114 H11J 108.7 . . ?
C116 C115 C114 101.9(6) . . ?
C116 C115 H11K 111.4 . . ?
C114 C115 H11K 111.4 . . ?
C116 C115 H11L 111.4 . . ?
C114 C115 H11L 111.4 . . ?
H11K C115 H11L 109.3 . . ?
O11 C116 C115 107.3(6) . . ?
O11 C116 H11M 110.3 . . ?
C115 C116 H11M 110.3 . . ?
O11 C116 H11N 110.3 . . ?
C115 C116 H11N 110.3 . . ?
H11M C116 H11N 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C13 2.198(15) . ?
Sn1 C7 2.210(15) . ?
Sn1 C1 2.221(13) . ?
Sn1 Ba1 3.6821(12) . ?
C1 C2 1.36(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.38(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.32(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.38(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Sn2 C25 2.189(14) . ?
Sn2 C19 2.212(15) . ?
Sn2 C31 2.220(14) . ?
Sn2 Ba1 3.6575(12) . ?
C19 C20 1.36(2) . ?
C19 C24 1.38(2) . ?
C20 C21 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.31(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 C30 1.41(2) . ?
C26 C27 1.40(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.37(2) . ?
C31 C32 1.39(2) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.31(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.42(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ba1 O2 2.686(4) . ?
Ba1 O5A 2.698(12) . ?
Ba1 O3 2.700(8) . ?
Ba1 O4 2.738(8) . ?
Ba1 O1 2.742(5) . ?
Ba1 O5B 2.757(10) . ?
O1 C37 1.424(5) . ?
O1 C40 1.443(5) . ?
C37 C38 1.462(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.448(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.449(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O2 C41 1.424(5) . ?
O2 C44 1.443(5) . ?
C41 C42 1.462(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.448(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.449(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O3 C45 1.424(5) . ?
O3 C48 1.443(5) . ?
C45 C46 1.462(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.448(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.449(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O4 C49 1.424(5) . ?
O4 C52 1.443(5) . ?
C49 C50 1.462(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.448(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.449(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O5A C53A 1.424(5) . ?
O5A C56A 1.443(5) . ?
C53A C54A 1.462(4) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.448(5) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.449(5) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
O5B C53B 1.424(5) . ?
O5B C56B 1.443(5) . ?
C53B C54B 1.462(4) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.448(5) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.449(5) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
Sn3 C57 2.185(15) . ?
Sn3 C69 2.216(8) . ?
Sn3 C63 2.218(9) . ?
Sn3 Ba2 3.6366(11) 3_554 ?
C57 C62 1.40(2) . ?
C57 C58 1.43(2) . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.32(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.35(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.41(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
Sn4 C81 2.160(12) . ?
Sn4 C75 2.192(12) . ?
Sn4 C87 2.210(12) . ?
Sn4 Ba2 3.6496(11) 3_654 ?
C75 C80 1.384(19) . ?
C75 C76 1.398(19) . ?
C76 C77 1.386(19) . ?
C76 H76 0.9500 . ?
C77 C78 1.36(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.38(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.40(2) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.412(18) . ?
C81 C86 1.416(19) . ?
C82 C83 1.38(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.39(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.36(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.377(17) . ?
C87 C92 1.411(18) . ?
C88 C89 1.397(19) . ?
C88 H88 0.9500 . ?
C89 C90 1.33(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.40(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.40(2) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
Ba2 O6 2.703(7) . ?
Ba2 O10 2.731(8) . ?
Ba2 O9 2.748(9) . ?
Ba2 O7 2.781(9) . ?
Ba2 O8 2.785(9) . ?
O6 C93 1.420(9) . ?
O6 C96 1.441(8) . ?
C93 C94 1.478(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.465(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.456(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O7 C97 1.420(9) . ?
O7 C100 1.441(8) . ?
C97 C98 1.478(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.465(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.456(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
O8 C104 1.423(18) . ?
O8 C101 1.445(19) . ?
C101 C102 1.49(3) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.50(3) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.49(2) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
O9 C108 1.391(16) . ?
O9 C105 1.404(19) . ?
C105 C106 1.49(2) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.51(2) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.53(2) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
O10 C109 1.420(9) . ?
O10 C112 1.441(8) . ?
C109 C110 1.478(9) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.465(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.456(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O11 C113 1.420(9) . ?
O11 C116 1.441(8) . ?
C113 C114 1.478(9) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.465(9) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.456(10) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1(3) . . . . ?
Sn1 C1 C2 C3 179.0(16) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
Sn1 C1 C6 C5 -177.6(11) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C12 C7 C8 C9 4(3) . . . . ?
Sn1 C7 C8 C9 179.1(15) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C8 C7 C12 C11 -4(2) . . . . ?
Sn1 C7 C12 C11 -178.5(12) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
C18 C13 C14 C15 1(2) . . . . ?
Sn1 C13 C14 C15 -175.3(12) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 C13 C18 C17 0.3(19) . . . . ?
Sn1 C13 C18 C17 176.2(10) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C24 C19 C20 C21 -8(2) . . . . ?
Sn2 C19 C20 C21 177.0(11) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 6(3) . . . . ?
C21 C22 C23 C24 -7(2) . . . . ?
C20 C19 C24 C23 7(2) . . . . ?
Sn2 C19 C24 C23 -178.1(12) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
Sn2 C25 C26 C27 179.2(13) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C28 C29 C30 C25 4(3) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
Sn2 C25 C30 C29 177.9(12) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
Sn2 C31 C32 C33 174.7(12) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
Sn2 C31 C36 C35 -173.7(12) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C40 O1 C37 C38 -17.3(4) . . . . ?
Ba1 O1 C37 C38 154.5(3) . . . . ?
O1 C37 C38 C39 35.6(4) . . . . ?
C37 C38 C39 C40 -38.9(4) . . . . ?
C37 O1 C40 C39 -7.5(4) . . . . ?
Ba1 O1 C40 C39 -175.9(4) . . . . ?
C38 C39 C40 O1 29.1(4) . . . . ?
C44 O2 C41 C42 17.3(4) . . . . ?
Ba1 O2 C41 C42 -144.0(4) . . . . ?
O2 C41 C42 C43 -35.6(4) . . . . ?
C41 C42 C43 C44 38.9(4) . . . . ?
C41 O2 C44 C43 7.5(4) . . . . ?
Ba1 O2 C44 C43 173.3(3) . . . . ?
C42 C43 C44 O2 -29.2(4) . . . . ?
C48 O3 C45 C46 -17.2(6) . . . . ?
Ba1 O3 C45 C46 150.2(11) . . . . ?
O3 C45 C46 C47 35.5(5) . . . . ?
C45 C46 C47 C48 -38.9(4) . . . . ?
C45 O3 C48 C47 -7.6(6) . . . . ?
Ba1 O3 C48 C47 -177.5(9) . . . . ?
C46 C47 C48 O3 29.3(5) . . . . ?
C52 O4 C49 C50 -17.2(6) . . . . ?
Ba1 O4 C49 C50 -179.5(8) . . . . ?
O4 C49 C50 C51 35.6(5) . . . . ?
C49 C50 C51 C52 -38.9(4) . . . . ?
C49 O4 C52 C51 -7.5(6) . . . . ?
Ba1 O4 C52 C51 156.1(8) . . . . ?
C50 C51 C52 O4 29.2(5) . . . . ?
C56A O5A C53A C54A -17.5(6) . . . . ?
Ba1 O5A C53A C54A 124.3(9) . . . . ?
O5A C53A C54A C55A 35.7(5) . . . . ?
C53A C54A C55A C56A -38.9(4) . . . . ?
C53A O5A C56A C55A -7.3(6) . . . . ?
Ba1 O5A C56A C55A -144.2(9) . . . . ?
C54A C55A C56A O5A 29.0(5) . . . . ?
C56B O5B C53B C54B -17.2(6) . . . . ?
Ba1 O5B C53B C54B -168.2(11) . . . . ?
O5B C53B C54B C55B 35.5(5) . . . . ?
C53B C54B C55B C56B -38.9(4) . . . . ?
C53B O5B C56B C55B -7.6(6) . . . . ?
Ba1 O5B C56B C55B 144.2(11) . . . . ?
C54B C55B C56B O5B 29.2(5) . . . . ?
C62 C57 C58 C59 -3(2) . . . . ?
Sn3 C57 C58 C59 -175.3(13) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C58 C59 C60 C61 -3(3) . . . . ?
C59 C60 C61 C62 4(3) . . . . ?
C58 C57 C62 C61 4(2) . . . . ?
Sn3 C57 C62 C61 176.2(12) . . . . ?
C60 C61 C62 C57 -5(3) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
Sn3 C63 C64 C65 -177.5(8) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
Sn3 C63 C68 C67 177.5(8) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
Sn3 C69 C70 C71 178.7(7) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
Sn3 C69 C74 C73 -178.6(7) . . . . ?
C80 C75 C76 C77 0(2) . . . . ?
Sn4 C75 C76 C77 178.6(11) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C76 C77 C78 C79 0(2) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C76 C75 C80 C79 2(2) . . . . ?
Sn4 C75 C80 C79 -176.3(11) . . . . ?
C78 C79 C80 C75 -3(2) . . . . ?
C86 C81 C82 C83 0(2) . . . . ?
Sn4 C81 C82 C83 169.6(11) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C83 C84 C85 C86 0(3) . . . . ?
C84 C85 C86 C81 -1(3) . . . . ?
C82 C81 C86 C85 1(2) . . . . ?
Sn4 C81 C86 C85 -169.1(13) . . . . ?
C92 C87 C88 C89 -1(2) . . . . ?
Sn4 C87 C88 C89 -175.6(11) . . . . ?
C87 C88 C89 C90 -1(2) . . . . ?
C88 C89 C90 C91 3(2) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 C91 C92 C87 1(2) . . . . ?
C88 C87 C92 C91 1(2) . . . . ?
Sn4 C87 C92 C91 175.7(11) . . . . ?
C96 O6 C93 C94 -1.3(10) . . . . ?
Ba2 O6 C93 C94 -167.5(7) . . . . ?
O6 C93 C94 C95 -18.9(10) . . . . ?
C93 C94 C95 C96 30.9(9) . . . . ?
C93 O6 C96 C95 21.3(10) . . . . ?
Ba2 O6 C96 C95 -175.4(8) . . . . ?
C94 C95 C96 O6 -32.1(9) . . . . ?
C100 O7 C97 C98 -1.3(10) . . . . ?
Ba2 O7 C97 C98 -152.6(9) . . . . ?
O7 C97 C98 C99 -18.9(10) . . . . ?
C97 C98 C99 C100 30.8(9) . . . . ?
C97 O7 C100 C99 21.3(10) . . . . ?
Ba2 O7 C100 C99 171.8(8) . . . . ?
C98 C99 C100 O7 -32.1(9) . . . . ?
C104 O8 C101 C102 29.4(18) . . . . ?
Ba2 O8 C101 C102 -150.4(12) . . . . ?
O8 C101 C102 C103 -7(2) . . . . ?
C101 C102 C103 C104 -17(2) . . . . ?
C101 O8 C104 C103 -40.8(16) . . . . ?
Ba2 O8 C104 C103 139.0(11) . . . . ?
C102 C103 C104 O8 36.1(18) . . . . ?
C108 O9 C105 C106 -25(2) . . . . ?
Ba2 O9 C105 C106 161.2(12) . . . . ?
O9 C105 C106 C107 33(2) . . . . ?
C105 C106 C107 C108 -28.1(19) . . . . ?
C105 O9 C108 C107 5.5(19) . . . . ?
Ba2 O9 C108 C107 177.8(10) . . . . ?
C106 C107 C108 O9 15.1(19) . . . . ?
C112 O10 C109 C110 1.5(10) . . . . ?
Ba2 O10 C109 C110 175.4(9) . . . . ?
O10 C109 C110 C111 18.8(10) . . . . ?
C109 C110 C111 C112 -30.8(9) . . . . ?
C109 O10 C112 C111 -21.6(10) . . . . ?
Ba2 O10 C112 C111 164.0(8) . . . . ?
C110 C111 C112 O10 32.2(9) . . . . ?
C116 O11 C113 C114 -1.3(10) . . . . ?
O11 C113 C114 C115 -18.9(10) . . . . ?
C113 C114 C115 C116 30.9(9) . . . . ?
C113 O11 C116 C115 21.3(10) . . . . ?
C114 C115 C116 O11 -32.1(9) . . . . ?
