# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC0505
_database_code_depnum_ccdc_archive 'CCDC 2051213'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: ?                                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H62 Ca O4 Sn2'
_chemical_formula_sum            'C52 H62 Ca O4 Sn2'
_chemical_formula_weight         1028.47
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.2273(12)
_cell_length_b                   15.8447(9)
_cell_length_c                   18.9351(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.715(3)
_cell_angle_gamma                90
_cell_volume                     4812.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9465
_cell_measurement_theta_min      2.2061
_cell_measurement_theta_max      27.4851
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0001501
_diffrn_orient_matrix_UB_21      0.0563801
_diffrn_orient_matrix_UB_31      0.0266103
_diffrn_orient_matrix_UB_12      0.0048739
_diffrn_orient_matrix_UB_22      0.0268471
_diffrn_orient_matrix_UB_32      -0.0569094
_diffrn_orient_matrix_UB_13      -0.0526345
_diffrn_orient_matrix_UB_23      0.0091768
_diffrn_orient_matrix_UB_33      -0.0001786


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.670
_exptl_crystal_size_min          0.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2104
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.660

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0429
_diffrn_reflns_av_uneti/neti     0.0399
_diffrn_reflns_number            19534
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             5485
_reflns_number_gt                4404
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+19.6615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5485
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.099

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Ca Ca 0.2262 0.3064 '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_
_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 0.29506(2) 0.32834(2) 0.22061(2) 0.02110(7) Uani 1 1 d . . . . .
C1 C 0.2164(2) 0.40656(19) 0.14132(17) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.2416(2) 0.4878(2) 0.12513(18) 0.0331(8) Uani 1 1 d . . . . .
H2 H 0.292003 0.510143 0.150249 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1938(3) 0.5366(2) 0.0725(2) 0.0475(11) Uani 1 1 d . . . . .
H3 H 0.211610 0.591896 0.062616 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1209(3) 0.5048(3) 0.0348(2) 0.0547(12) Uani 1 1 d . . . . .
H4 H 0.089101 0.537527 -0.001530 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0948(2) 0.4253(3) 0.0503(2) 0.0512(11) Uani 1 1 d . . . . .
H5 H 0.044414 0.403161 0.024943 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1419(2) 0.3773(2) 0.1030(2) 0.0370(8) Uani 1 1 d . . . . .
H6 H 0.122646 0.322643 0.113287 0.044 Uiso 1 1 calc R U . . .
C7 C 0.26660(18) 0.20473(18) 0.16944(16) 0.0213(6) Uani 1 1 d . . . . .
C8 C 0.2614(2) 0.1927(2) 0.09582(17) 0.0291(7) Uani 1 1 d . . . . .
H8 H 0.261899 0.240753 0.065844 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2554(2) 0.1127(2) 0.06479(19) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.252536 0.106643 0.014567 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2535(2) 0.0420(2) 0.1075(2) 0.0346(8) Uani 1 1 d . . . . .
H10 H 0.250236 -0.012806 0.087052 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2565(3) 0.0522(2) 0.1803(2) 0.0376(8) Uani 1 1 d . . . . .
H11 H 0.253935 0.004061 0.209784 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2632(2) 0.1322(2) 0.21080(18) 0.0308(7) Uani 1 1 d . . . . .
H12 H 0.265618 0.137630 0.261033 0.037 Uiso 1 1 calc R U . . .
C13 C 0.21009(19) 0.31693(19) 0.30020(16) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.1332(2) 0.3575(2) 0.29304(19) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.116557 0.391913 0.252256 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0798(3) 0.3494(2) 0.3437(2) 0.0421(9) Uani 1 1 d . . . . .
H15 H 0.027599 0.377730 0.337172 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1030(3) 0.3000(3) 0.4037(2) 0.0505(11) Uani 1 1 d . . . . .
H16 H 0.067131 0.294599 0.438699 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1784(3) 0.2587(3) 0.4120(2) 0.0549(12) Uani 1 1 d . . . . .
H17 H 0.194589 0.224219 0.452848 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2311(2) 0.2672(2) 0.36099(19) 0.0386(9) Uani 1 1 d . . . . .
H18 H 0.282994 0.238294 0.367757 0.046 Uiso 1 1 calc R U . . .
Ca1 Ca 0.500000 0.35584(5) 0.250000 0.02508(19) Uani 1 2 d S T P . .
O1 O 0.500000 0.2081(2) 0.250000 0.0473(10) Uani 1 2 d S T P . .
O2 O 0.500000 0.5048(2) 0.250000 0.0494(10) Uani 1 2 d S T P . .
O3 O 0.50081(16) 0.36334(18) 0.12447(14) 0.0430(6) Uani 1 1 d . . . . .
C19 C 0.4943(4) 0.1552(3) 0.3109(3) 0.0731(16) Uani 1 1 d . . . . .
H19A H 0.442299 0.167462 0.330348 0.088 Uiso 1 1 calc R U . . .
H19B H 0.542230 0.165814 0.348916 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4948(4) 0.0670(3) 0.2872(3) 0.094(2) Uani 1 1 d . . . . .
H20A H 0.541084 0.035867 0.315885 0.112 Uiso 1 1 calc R U . . .
H20B H 0.441659 0.039158 0.293132 0.112 Uiso 1 1 calc R U . . .
C21 C 0.5320(4) 0.5578(3) 0.1991(4) 0.092(2) Uani 1 1 d . . . . .
H21A H 0.494680 0.556456 0.152653 0.111 Uiso 1 1 calc R U . . .
H21B H 0.588147 0.538706 0.191798 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5359(4) 0.6453(3) 0.2301(5) 0.114(3) Uani 1 1 d . . . . .
H22A H 0.589035 0.654904 0.262405 0.136 Uiso 1 1 calc R U . . .
H22B H 0.529419 0.688752 0.192084 0.136 Uiso 1 1 calc R U . . .
C23 C 0.5712(3) 0.3736(6) 0.0886(3) 0.116(3) Uani 1 1 d . . . . .
H23A H 0.601806 0.425218 0.106703 0.139 Uiso 1 1 calc R U . . .
H23B H 0.609216 0.324961 0.099946 0.139 Uiso 1 1 calc R U . . .
C24 C 0.5504(3) 0.3796(6) 0.0171(3) 0.110(3) Uani 1 1 d . . . . .
H24A H 0.586750 0.342968 -0.007272 0.133 Uiso 1 1 calc R U . . .
H24B H 0.556272 0.438546 0.001216 0.133 Uiso 1 1 calc R U . . .
C25 C 0.4601(3) 0.3511(5) 0.0001(3) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.428146 0.388095 -0.036263 0.108 Uiso 1 1 calc R U . . .
H25B H 0.456509 0.292196 -0.017553 0.108 Uiso 1 1 calc R U . . .
C26 C 0.4285(3) 0.3579(4) 0.0693(2) 0.0589(13) Uani 1 1 d . . . . .
H26A H 0.393288 0.408847 0.069966 0.071 Uiso 1 1 calc R U . . .
H26B H 0.394580 0.307727 0.077111 0.071 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.199(3) . ?
Sn1 C1 2.200(3) . ?
Sn1 C7 2.203(3) . ?
Sn1 Ca1 3.3164(3) . ?
C1 C6 1.392(5) . ?
C1 C2 1.398(4) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.394(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Ca1 O1 2.341(4) . ?
Ca1 O2 2.360(3) . ?
Ca1 O3 2.382(3) . ?
Ca1 O3 2.382(3) 2_655 ?
O1 C19 1.440(5) 2_655 ?
O1 C19 1.440(5) . ?
O2 C21 1.433(6) 2_655 ?
O2 C21 1.433(6) . ?
O3 C23 1.424(6) . ?
O3 C26 1.451(4) . ?
C19 C20 1.468(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.443(13) 2_655 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.503(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C22 1.481(13) 2_655 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.349(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.482(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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 C1 98.90(12) . . ?
C13 Sn1 C7 96.71(11) . . ?
C1 Sn1 C7 98.02(11) . . ?
C13 Sn1 Ca1 127.79(8) . . ?
C1 Sn1 Ca1 120.27(9) . . ?
C7 Sn1 Ca1 109.18(8) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 Sn1 122.4(2) . . ?
C2 C1 Sn1 120.6(2) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 116.5(3) . . ?
C12 C7 Sn1 120.6(2) . . ?
C8 C7 Sn1 122.5(2) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 116.4(3) . . ?
C14 C13 Sn1 122.8(2) . . ?
C18 C13 Sn1 120.8(2) . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O1 Ca1 O2 180.0 . . ?
O1 Ca1 O3 92.86(7) . . ?
O2 Ca1 O3 87.14(7) . . ?
O1 Ca1 O3 92.86(7) . 2_655 ?
O2 Ca1 O3 87.14(7) . 2_655 ?
O3 Ca1 O3 174.28(14) . 2_655 ?
O1 Ca1 Sn1 82.453(15) . 2_655 ?
O2 Ca1 Sn1 97.547(15) . 2_655 ?
O3 Ca1 Sn1 90.97(6) . 2_655 ?
O3 Ca1 Sn1 89.78(6) 2_655 2_655 ?
O1 Ca1 Sn1 82.453(15) . . ?
O2 Ca1 Sn1 97.547(15) . . ?
O3 Ca1 Sn1 89.78(6) . . ?
O3 Ca1 Sn1 90.97(6) 2_655 . ?
Sn1 Ca1 Sn1 164.91(3) 2_655 . ?
C19 O1 C19 108.8(5) 2_655 . ?
C19 O1 Ca1 125.6(2) 2_655 . ?
C19 O1 Ca1 125.6(2) . . ?
C21 O2 C21 108.3(5) 2_655 . ?
C21 O2 Ca1 125.9(3) 2_655 . ?
C21 O2 Ca1 125.9(3) . . ?
C23 O3 C26 106.5(3) . . ?
C23 O3 Ca1 127.4(2) . . ?
C26 O3 Ca1 126.1(2) . . ?
O1 C19 C20 107.7(5) . . ?
O1 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O1 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 C20 C19 107.8(3) 2_655 . ?
C20 C20 H20A 110.1 2_655 . ?
C19 C20 H20A 110.1 . . ?
C20 C20 H20B 110.1 2_655 . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.5 . . ?
O2 C21 C22 106.1(5) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22 C22 C21 102.0(4) 2_655 . ?
C22 C22 H22A 111.4 2_655 . ?
C21 C22 H22A 111.4 . . ?
C22 C22 H22B 111.4 2_655 . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 O3 112.9(4) . . ?
C24 C23 H23A 109.0 . . ?
O3 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
O3 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 106.1(5) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C24 104.1(4) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
O3 C26 C25 106.8(4) . . ?
O3 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O3 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?

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 -0.3(5) . . . . ?
Sn1 C1 C2 C3 177.1(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
Sn1 C1 C6 C5 -176.4(3) . . . . ?
C12 C7 C8 C9 -1.7(5) . . . . ?
Sn1 C7 C8 C9 170.5(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C8 C7 C12 C11 1.1(5) . . . . ?
Sn1 C7 C12 C11 -171.3(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
Sn1 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 -0.1(7) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
Sn1 C13 C18 C17 -179.8(3) . . . . ?
C19 O1 C19 C20 -1.1(3) 2_655 . . . ?
Ca1 O1 C19 C20 178.9(3) . . . . ?
O1 C19 C20 C20 3.0(9) . . . 2_655 ?
C21 O2 C21 C22 12.5(3) 2_655 . . . ?
Ca1 O2 C21 C22 -167.5(3) . . . . ?
O2 C21 C22 C22 -32.5(9) . . . 2_655 ?
C26 O3 C23 C24 3.2(9) . . . . ?
Ca1 O3 C23 C24 -177.0(5) . . . . ?
O3 C23 C24 C25 -13.9(10) . . . . ?
C23 C24 C25 C26 18.6(9) . . . . ?
C23 O3 C26 C25 9.2(7) . . . . ?
Ca1 O3 C26 C25 -170.6(4) . . . . ?
C24 C25 C26 O3 -16.7(7) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC4068
_database_code_depnum_ccdc_archive 'CCDC 2051216'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 novembre 2019                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H86 Ca O4 Si6 Sn2'
_chemical_formula_sum            'C34 H86 Ca O4 Si6 Sn2'
_chemical_formula_weight         1005.02
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_diffrn_orient_matrix_UB_11      -0.0486463
_diffrn_orient_matrix_UB_21      -0.0175248
_diffrn_orient_matrix_UB_31      0.0042187
_diffrn_orient_matrix_UB_12      -0.0123089
_diffrn_orient_matrix_UB_22      0.0479125
_diffrn_orient_matrix_UB_32      0.0570967
_diffrn_orient_matrix_UB_13      -0.0271906
_diffrn_orient_matrix_UB_23      0.0286253
_diffrn_orient_matrix_UB_33      -0.0298826

_cell_length_a                   20.9784(13)
_cell_length_b                   13.2370(8)
_cell_length_c                   20.0226(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.698(4)
_cell_angle_gamma                90
_cell_volume                     5352.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4542
_cell_measurement_theta_min      2.5296
_cell_measurement_theta_max      27.4700
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2104
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.621

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0803
_diffrn_reflns_av_uneti/neti     0.0617
_diffrn_reflns_number            50629
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.932
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             12033
_reflns_number_gt                8673
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+6.3480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12033
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.111

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ca1 Ca 0.24915(3) 0.50694(5) 0.50720(4) 0.01757(15) Uani 1 1 d . . . . .
O1 O 0.32452(12) 0.5132(2) 0.43907(13) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.18512(12) 0.38605(19) 0.42814(14) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.17329(13) 0.5015(2) 0.57536(14) 0.0337(7) Uani 1 1 d . . . . .
O4 O 0.30808(13) 0.62973(19) 0.58742(14) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.39605(18) 0.5124(3) 0.4653(2) 0.0321(9) Uani 1 1 d . . . . .
H1A H 0.410328 0.464983 0.504782 0.038 Uiso 1 1 calc R U . . .
H1B H 0.412886 0.580744 0.480952 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4209(2) 0.4785(3) 0.4051(2) 0.0377(10) Uani 1 1 d . . . . .
H2A H 0.420089 0.404000 0.400723 0.045 Uiso 1 1 calc R U . . .
H2B H 0.466395 0.503264 0.409393 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3708(2) 0.5282(3) 0.3444(2) 0.0388(10) Uani 1 1 d . . . . .
H3A H 0.381937 0.600015 0.339625 0.047 Uiso 1 1 calc R U . . .
H3B H 0.368617 0.492547 0.300333 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3066(2) 0.5180(3) 0.3641(2) 0.0361(10) Uani 1 1 d . . . . .
H4A H 0.277584 0.576921 0.347273 0.043 Uiso 1 1 calc R U . . .
H4B H 0.282877 0.455879 0.343751 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2096(2) 0.2922(3) 0.4072(2) 0.0350(10) Uani 1 1 d . . . . .
H5A H 0.231373 0.251185 0.448434 0.042 Uiso 1 1 calc R U . . .
H5B H 0.242088 0.305838 0.380538 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1499(2) 0.2374(3) 0.3627(3) 0.0541(14) Uani 1 1 d . . . . .
H6A H 0.161097 0.200449 0.324361 0.065 Uiso 1 1 calc R U . . .
H6B H 0.131633 0.189180 0.390522 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1028(3) 0.3204(4) 0.3359(4) 0.105(3) Uani 1 1 d . . . . .
H7A H 0.111235 0.351146 0.293997 0.126 Uiso 1 1 calc R U . . .
H7B H 0.056513 0.295914 0.324317 0.126 Uiso 1 1 calc R U . . .
C8 C 0.1157(2) 0.3931(4) 0.3935(3) 0.0700(18) Uani 1 1 d . . . . .
H8A H 0.104262 0.462385 0.375649 0.084 Uiso 1 1 calc R U . . .
H8B H 0.088948 0.376215 0.425783 0.084 Uiso 1 1 calc R U . . .
C9 C 0.18743(19) 0.4789(3) 0.6481(2) 0.0300(9) Uani 1 1 d . . . . .
H9A H 0.204815 0.539295 0.676351 0.036 Uiso 1 1 calc R U . . .
H9B H 0.220486 0.423894 0.660933 0.036 Uiso 1 1 calc R U . . .
C10 C 0.12179(18) 0.4464(3) 0.6594(2) 0.0351(10) Uani 1 1 d . . . . .
H10A H 0.118296 0.467484 0.705743 0.042 Uiso 1 1 calc R U . . .
H10B H 0.116143 0.372186 0.655022 0.042 Uiso 1 1 calc R U . . .
C11 C 0.07065(19) 0.5011(3) 0.6017(2) 0.0337(9) Uani 1 1 d . . . . .
H11A H 0.042367 0.546101 0.620958 0.040 Uiso 0.419(10) 1 calc R U P A 1
H11B H 0.042230 0.452494 0.569320 0.040 Uiso 0.419(10) 1 calc R U P A 1
H11C H 0.026471 0.469125 0.592594 0.040 Uiso 0.581(10) 1 calc R U P A 2
H11D H 0.067122 0.573369 0.612880 0.040 Uiso 0.581(10) 1 calc R U P A 2
C12A C 0.1150(4) 0.5634(7) 0.5647(5) 0.028(3) Uani 0.419(10) 1 d . . P A 1
H12A H 0.092875 0.572010 0.514723 0.033 Uiso 0.419(10) 1 calc R U P A 1
H12B H 0.125840 0.630690 0.586377 0.033 Uiso 0.419(10) 1 calc R U P A 1
C12B C 0.0991(3) 0.4881(6) 0.5429(4) 0.028(2) Uani 0.581(10) 1 d . . P A 2
H12C H 0.081911 0.539808 0.506714 0.034 Uiso 0.581(10) 1 calc R U P A 2
H12D H 0.089139 0.420173 0.522014 0.034 Uiso 0.581(10) 1 calc R U P A 2
C13 C 0.2779(2) 0.7166(3) 0.6111(2) 0.0360(10) Uani 1 1 d . . . . .
H13A H 0.246384 0.694487 0.637085 0.043 Uiso 1 1 calc R U . . .
H13B H 0.253684 0.758123 0.571123 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3338(2) 0.7766(3) 0.6576(2) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.350242 0.828959 0.631038 0.049 Uiso 1 1 calc R U . . .
H14B H 0.319853 0.809214 0.695797 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3856(2) 0.6970(3) 0.6847(2) 0.0430(11) Uani 1 1 d . . . . .
H15A H 0.430447 0.726867 0.700068 0.052 Uiso 1 1 calc R U . . .
H15B H 0.376373 0.658929 0.723601 0.052 Uiso 1 1 calc R U . . .
C16 C 0.37832(19) 0.6310(3) 0.6219(2) 0.0367(10) Uani 1 1 d . . . . .
H16A H 0.403542 0.659235 0.590999 0.044 Uiso 1 1 calc R U . . .
H16B H 0.394634 0.561886 0.635812 0.044 Uiso 1 1 calc R U . . .
Sn1 Sn 0.33510(2) 0.18442(2) 0.10033(2) 0.01863(7) Uani 1 1 d . . . . .
Si1 Si 0.41437(5) 0.30183(8) 0.05582(6) 0.0252(2) Uani 1 1 d . . . . .
Si2 Si 0.40770(5) 0.15538(8) 0.22619(5) 0.0241(2) Uani 1 1 d . . . . .
Si3 Si 0.25546(5) 0.31762(8) 0.13032(6) 0.0277(2) Uani 1 1 d . . . . .
C17 C 0.4893(2) 0.2322(3) 0.0448(3) 0.0460(12) Uani 1 1 d . . . . .
H17A H 0.517593 0.279032 0.027857 0.069 Uiso 1 1 calc R U . . .
H17B H 0.475048 0.177269 0.011253 0.069 Uiso 1 1 calc R U . . .
H17C H 0.514203 0.204117 0.089535 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3714(2) 0.3517(4) -0.0326(3) 0.0575(14) Uani 1 1 d . . . . .
H18A H 0.330459 0.386117 -0.030905 0.086 Uiso 1 1 calc R U . . .
H18B H 0.360664 0.295505 -0.065604 0.086 Uiso 1 1 calc R U . . .
H18C H 0.400471 0.399520 -0.047430 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4506(3) 0.4140(4) 0.1103(3) 0.0622(16) Uani 1 1 d . . . . .
H19A H 0.479103 0.451581 0.087580 0.093 Uiso 1 1 calc R U . . .
H19B H 0.476775 0.390962 0.156033 0.093 Uiso 1 1 calc R U . . .
H19C H 0.414768 0.457992 0.115810 0.093 Uiso 1 1 calc R U . . .
C20 C 0.49002(18) 0.0963(3) 0.2280(2) 0.0345(9) Uani 1 1 d . . . . .
H20A H 0.515329 0.142480 0.206706 0.052 Uiso 1 1 calc R U . . .
H20B H 0.482616 0.032589 0.202070 0.052 Uiso 1 1 calc R U . . .
H20C H 0.514866 0.083016 0.276164 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3654(2) 0.0669(3) 0.2737(2) 0.0402(10) Uani 1 1 d . . . . .
H21A H 0.396275 0.047639 0.317979 0.060 Uiso 1 1 calc R U . . .
H21B H 0.350940 0.006370 0.245522 0.060 Uiso 1 1 calc R U . . .
H21C H 0.326804 0.100612 0.282426 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4275(2) 0.2717(3) 0.2825(2) 0.0439(11) Uani 1 1 d . . . . .
H22A H 0.386585 0.299576 0.289603 0.066 Uiso 1 1 calc R U . . .
H22B H 0.448592 0.322283 0.259736 0.066 Uiso 1 1 calc R U . . .
H22C H 0.457754 0.253657 0.327483 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2846(2) 0.4523(3) 0.1371(2) 0.0410(11) Uani 1 1 d . . . . .
H23A H 0.292115 0.473391 0.092945 0.061 Uiso 1 1 calc R U . . .
H23B H 0.326088 0.458024 0.174066 0.061 Uiso 1 1 calc R U . . .
H23C H 0.250965 0.495794 0.147960 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2355(2) 0.2925(3) 0.2154(2) 0.0428(11) Uani 1 1 d . . . . .
H24A H 0.275470 0.301656 0.253796 0.064 Uiso 1 1 calc R U . . .
H24B H 0.219358 0.223090 0.215819 0.064 Uiso 1 1 calc R U . . .
H24C H 0.201228 0.339797 0.220722 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1728(2) 0.3185(4) 0.0631(3) 0.0496(13) Uani 1 1 d . . . . .
H25A H 0.141323 0.359012 0.080012 0.074 Uiso 1 1 calc R U . . .
H25B H 0.156295 0.249109 0.054572 0.074 Uiso 1 1 calc R U . . .
H25C H 0.177958 0.347684 0.019923 0.074 Uiso 1 1 calc R U . . .
Sn2 Sn 0.16678(2) 0.69902(2) 0.41164(2) 0.01943(7) Uani 1 1 d . . . . .
Si4 Si 0.10256(5) 0.67216(8) 0.28232(5) 0.0261(2) Uani 1 1 d . . . . .
Si5 Si 0.24880(5) 0.83574(8) 0.39091(6) 0.0266(2) Uani 1 1 d . . . . .
Si6 Si 0.08408(5) 0.81989(8) 0.44837(6) 0.0277(2) Uani 1 1 d . . . . .
C26 C 0.1444(2) 0.5784(4) 0.2379(2) 0.0450(11) Uani 1 1 d . . . . .
H26A H 0.116138 0.564986 0.191081 0.068 Uiso 1 1 calc R U . . .
H26B H 0.152096 0.515410 0.264509 0.068 Uiso 1 1 calc R U . . .
H26C H 0.186887 0.606038 0.234786 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0912(2) 0.7876(4) 0.2252(2) 0.0493(12) Uani 1 1 d . . . . .
H27A H 0.134642 0.813670 0.224131 0.074 Uiso 1 1 calc R U . . .
H27B H 0.067445 0.839625 0.243808 0.074 Uiso 1 1 calc R U . . .
H27C H 0.065645 0.769678 0.178133 0.074 Uiso 1 1 calc R U . . .
C28 C 0.01640(18) 0.6208(3) 0.2730(2) 0.0376(10) Uani 1 1 d . . . . .
H28A H -0.006199 0.611498 0.223746 0.056 Uiso 1 1 calc R U . . .
H28B H -0.008673 0.668620 0.293443 0.056 Uiso 1 1 calc R U . . .
H28C H 0.019454 0.555786 0.297064 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2850(3) 0.8013(3) 0.3176(3) 0.0514(13) Uani 1 1 d . . . . .
H29A H 0.249154 0.787095 0.275819 0.077 Uiso 1 1 calc R U . . .
H29B H 0.313009 0.741305 0.330299 0.077 Uiso 1 1 calc R U . . .
H29C H 0.311745 0.857735 0.308448 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3222(2) 0.8514(4) 0.4690(3) 0.0516(13) Uani 1 1 d . . . . .
H30A H 0.342262 0.785255 0.483219 0.077 Uiso 1 1 calc R U . . .
H30B H 0.307591 0.881244 0.507128 0.077 Uiso 1 1 calc R U . . .
H30C H 0.354872 0.895854 0.457124 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2142(2) 0.9665(3) 0.3695(3) 0.0443(11) Uani 1 1 d . . . . .
H31A H 0.248571 1.010725 0.360836 0.066 Uiso 1 1 calc R U . . .
H31B H 0.199429 0.992974 0.408497 0.066 Uiso 1 1 calc R U . . .
H31C H 0.176587 0.963843 0.327950 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0392(3) 0.9133(4) 0.3812(3) 0.0671(16) Uani 1 1 d . . . . .
H32A H 0.013796 0.877018 0.339953 0.101 Uiso 1 1 calc R U . . .
H32B H 0.071452 0.957837 0.368606 0.101 Uiso 1 1 calc R U . . .
H32C H 0.009096 0.953800 0.400176 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1275(2) 0.8945(4) 0.5271(3) 0.0583(14) Uani 1 1 d . . . . .
H33A H 0.096686 0.943433 0.537864 0.087 Uiso 1 1 calc R U . . .
H33B H 0.165190 0.930455 0.518039 0.087 Uiso 1 1 calc R U . . .
H33C H 0.143470 0.848674 0.566519 0.087 Uiso 1 1 calc R U . . .
C34 C 0.0154(2) 0.7513(4) 0.4735(3) 0.0585(15) Uani 1 1 d . . . . .
H34A H -0.013573 0.800488 0.487269 0.088 Uiso 1 1 calc R U . . .
H34B H 0.034416 0.705892 0.512462 0.088 Uiso 1 1 calc R U . . .
H34C H -0.010256 0.711924 0.433904 0.088 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ca1 O1 2.353(2) . ?
Ca1 O3 2.361(3) . ?
Ca1 O4 2.382(3) . ?
Ca1 O2 2.392(3) . ?
Ca1 Sn2 3.3649(7) . ?
Ca1 Sn1 3.3653(7) 4_566 ?
O1 C4 1.447(5) . ?
O1 C1 1.450(4) . ?
O2 C8 1.437(5) . ?
O2 C5 1.448(4) . ?
O3 C9 1.438(4) . ?
O3 C12A 1.439(8) . ?
O3 C12B 1.526(7) . ?
O4 C16 1.449(4) . ?
O4 C13 1.453(4) . ?
C1 C2 1.506(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.525(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.478(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.469(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12B 1.467(7) . ?
C11 C12A 1.570(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 C14 1.511(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Sn1 Si2 2.5963(11) . ?
Sn1 Si1 2.6032(10) . ?
Sn1 Si3 2.6083(10) . ?
Si1 C18 1.876(5) . ?
Si1 C19 1.877(4) . ?
Si1 C17 1.886(4) . ?
Si2 C21 1.877(4) . ?
Si2 C20 1.887(4) . ?
Si2 C22 1.887(4) . ?
Si3 C23 1.878(4) . ?
Si3 C25 1.885(4) . ?
Si3 C24 1.891(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Sn2 Si4 2.5995(11) . ?
Sn2 Si5 2.6068(10) . ?
Sn2 Si6 2.6079(10) . ?
Si4 C26 1.878(4) . ?
Si4 C27 1.885(4) . ?
Si4 C28 1.892(4) . ?
Si5 C31 1.881(4) . ?
Si5 C29 1.882(4) . ?
Si5 C30 1.885(5) . ?
Si6 C33 1.874(5) . ?
Si6 C32 1.881(5) . ?
Si6 C34 1.882(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O1 Ca1 O3 179.70(10) . . ?
O1 Ca1 O4 93.40(10) . . ?
O3 Ca1 O4 86.51(10) . . ?
O1 Ca1 O2 89.14(9) . . ?
O3 Ca1 O2 90.94(10) . . ?
O4 Ca1 O2 177.17(9) . . ?
O1 Ca1 Sn2 88.05(7) . . ?
O3 Ca1 Sn2 91.66(7) . . ?
O4 Ca1 Sn2 87.76(6) . . ?
O2 Ca1 Sn2 91.09(7) . . ?
O1 Ca1 Sn1 90.25(7) . 4_566 ?
O3 Ca1 Sn1 90.04(7) . 4_566 ?
O4 Ca1 Sn1 92.15(7) . 4_566 ?
O2 Ca1 Sn1 89.08(6) . 4_566 ?
Sn2 Ca1 Sn1 178.29(2) . 4_566 ?
C4 O1 C1 109.3(3) . . ?
C4 O1 Ca1 125.2(2) . . ?
C1 O1 Ca1 125.6(2) . . ?
C8 O2 C5 107.9(3) . . ?
C8 O2 Ca1 126.2(3) . . ?
C5 O2 Ca1 125.8(2) . . ?
C9 O3 C12A 101.7(4) . . ?
C9 O3 C12B 108.4(3) . . ?
C9 O3 Ca1 127.3(2) . . ?
C12A O3 Ca1 125.2(4) . . ?
C12B O3 Ca1 121.7(3) . . ?
C16 O4 C13 108.2(3) . . ?
C16 O4 Ca1 127.2(2) . . ?
C13 O4 Ca1 124.6(2) . . ?
O1 C1 C2 105.1(3) . . ?
O1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
O1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 101.3(3) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C4 C3 C2 103.0(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 106.0(3) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 C6 106.3(3) . . ?
O2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 102.9(4) . . ?
C7 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 103.8(5) . . ?
C8 C7 H7A 111.0 . . ?
C6 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 106.5(4) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 C10 105.3(3) . . ?
O3 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C9 C10 C11 103.4(3) . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C12B C11 C10 101.4(4) . . ?
C10 C11 C12A 102.8(4) . . ?
C10 C11 H11A 111.2 . . ?
C12A C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C12A C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C12B C11 H11C 111.5 . . ?
C10 C11 H11C 111.5 . . ?
C12B C11 H11D 111.5 . . ?
C10 C11 H11D 111.5 . . ?
H11C C11 H11D 109.3 . . ?
O3 C12A C11 102.7(6) . . ?
O3 C12A H12A 111.2 . . ?
C11 C12A H12A 111.2 . . ?
O3 C12A H12B 111.2 . . ?
C11 C12A H12B 111.2 . . ?
H12A C12A H12B 109.1 . . ?
C11 C12B O3 103.5(5) . . ?
C11 C12B H12C 111.1 . . ?
O3 C12B H12C 111.1 . . ?
C11 C12B H12D 111.1 . . ?
O3 C12B H12D 111.1 . . ?
H12C C12B H12D 109.0 . . ?
O4 C13 C14 106.4(3) . . ?
O4 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
O4 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C15 C14 C13 102.6(3) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.2 . . ?
C16 C15 C14 101.8(4) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
O4 C16 C15 105.4(3) . . ?
O4 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
O4 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
Si2 Sn1 Si1 99.17(3) . . ?
Si2 Sn1 Si3 96.93(3) . . ?
Si1 Sn1 Si3 100.58(3) . . ?
Si2 Sn1 Ca1 120.80(3) . 4_565 ?
Si1 Sn1 Ca1 123.77(3) . 4_565 ?
Si3 Sn1 Ca1 110.84(3) . 4_565 ?
C18 Si1 C19 106.6(3) . . ?
C18 Si1 C17 105.4(2) . . ?
C19 Si1 C17 103.6(2) . . ?
C18 Si1 Sn1 110.14(15) . . ?
C19 Si1 Sn1 117.95(16) . . ?
C17 Si1 Sn1 112.22(14) . . ?
C21 Si2 C20 106.71(19) . . ?
C21 Si2 C22 105.3(2) . . ?
C20 Si2 C22 105.91(19) . . ?
C21 Si2 Sn1 110.53(14) . . ?
C20 Si2 Sn1 111.93(13) . . ?
C22 Si2 Sn1 115.84(15) . . ?
C23 Si3 C25 105.4(2) . . ?
C23 Si3 C24 104.4(2) . . ?
C25 Si3 C24 105.0(2) . . ?
C23 Si3 Sn1 116.23(14) . . ?
C25 Si3 Sn1 111.24(14) . . ?
C24 Si3 Sn1 113.62(14) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 Sn2 Si5 97.06(3) . . ?
Si4 Sn2 Si6 99.19(4) . . ?
Si5 Sn2 Si6 97.88(3) . . ?
Si4 Sn2 Ca1 120.73(3) . . ?
Si5 Sn2 Ca1 110.83(3) . . ?
Si6 Sn2 Ca1 125.57(3) . . ?
C26 Si4 C27 104.3(2) . . ?
C26 Si4 C28 105.8(2) . . ?
C27 Si4 C28 105.7(2) . . ?
C26 Si4 Sn2 112.32(14) . . ?
C27 Si4 Sn2 116.06(16) . . ?
C28 Si4 Sn2 111.77(14) . . ?
C31 Si5 C29 104.9(2) . . ?
C31 Si5 C30 105.4(2) . . ?
C29 Si5 C30 105.2(2) . . ?
C31 Si5 Sn2 116.39(14) . . ?
C29 Si5 Sn2 112.30(14) . . ?
C30 Si5 Sn2 111.75(15) . . ?
C33 Si6 C32 106.8(3) . . ?
C33 Si6 C34 105.2(2) . . ?
C32 Si6 C34 103.7(3) . . ?
C33 Si6 Sn2 110.56(15) . . ?
C32 Si6 Sn2 116.37(18) . . ?
C34 Si6 Sn2 113.27(15) . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C4 O1 C1 C2 -20.4(4) . . . . ?
Ca1 O1 C1 C2 159.3(2) . . . . ?
O1 C1 C2 C3 35.9(4) . . . . ?
C1 C2 C3 C4 -37.8(4) . . . . ?
C1 O1 C4 C3 -4.1(4) . . . . ?
Ca1 O1 C4 C3 176.1(2) . . . . ?
C2 C3 C4 O1 26.5(4) . . . . ?
C8 O2 C5 C6 -5.0(5) . . . . ?
Ca1 O2 C5 C6 174.6(3) . . . . ?
O2 C5 C6 C7 24.8(6) . . . . ?
C5 C6 C7 C8 -34.8(7) . . . . ?
C5 O2 C8 C7 -17.2(6) . . . . ?
Ca1 O2 C8 C7 163.2(4) . . . . ?
C6 C7 C8 O2 32.9(7) . . . . ?
C12A O3 C9 C10 47.4(5) . . . . ?
C12B O3 C9 C10 2.8(5) . . . . ?
Ca1 O3 C9 C10 -158.9(2) . . . . ?
O3 C9 C10 C11 -27.0(4) . . . . ?
C9 C10 C11 C12B 41.4(5) . . . . ?
C9 C10 C11 C12A -2.0(5) . . . . ?
C9 O3 C12A C11 -47.5(6) . . . . ?
Ca1 O3 C12A C11 158.1(3) . . . . ?
C10 C11 C12A O3 30.0(7) . . . . ?
C10 C11 C12B O3 -39.2(5) . . . . ?
C9 O3 C12B C11 23.6(5) . . . . ?
Ca1 O3 C12B C11 -173.5(3) . . . . ?
C16 O4 C13 C14 4.5(4) . . . . ?
Ca1 O4 C13 C14 -176.6(2) . . . . ?
O4 C13 C14 C15 -27.0(4) . . . . ?
C13 C14 C15 C16 38.2(4) . . . . ?
C13 O4 C16 C15 20.0(4) . . . . ?
Ca1 O4 C16 C15 -158.8(3) . . . . ?
C14 C15 C16 O4 -36.4(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC0506
_database_code_depnum_ccdc_archive 'CCDC 2051214'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: ?                                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H62 O4 Sn2 Sr'
_chemical_formula_sum            'C52 H62 O4 Sn2 Sr'
_chemical_formula_weight         1076.01
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.3942(19)
_cell_length_b                   15.9570(17)
_cell_length_c                   19.010(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.049(5)
_cell_angle_gamma                90
_cell_volume                     4911.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9527
_cell_measurement_theta_min      2.1948
_cell_measurement_theta_max      27.5446
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0381644
_diffrn_orient_matrix_UB_21      0.0260760
_diffrn_orient_matrix_UB_31      0.0409699
_diffrn_orient_matrix_UB_12      -0.0108961
_diffrn_orient_matrix_UB_22      0.0469619
_diffrn_orient_matrix_UB_32      -0.0400397
_diffrn_orient_matrix_UB_13      -0.0455126
_diffrn_orient_matrix_UB_23      -0.0232967
_diffrn_orient_matrix_UB_33      -0.0149389


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2176
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.696

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0351
_diffrn_reflns_av_uneti/neti     0.0365
_diffrn_reflns_number            19165
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5657
_reflns_number_gt                4796
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+20.5703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5657
_refine_ls_number_parameters     268
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.096

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.20961(2) 0.32754(2) 0.27993(2) 0.02210(7) Uani 1 1 d . . . . .
C1 C 0.23645(18) 0.20454(18) 0.33062(16) 0.0238(6) Uani 1 1 d . . . . .
C2 C 0.2394(2) 0.1929(2) 0.40385(17) 0.0286(7) Uani 1 1 d . . . . .
H2 H 0.238383 0.240756 0.433465 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2438(2) 0.1137(2) 0.43487(19) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.245253 0.108078 0.484801 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2461(2) 0.0431(2) 0.3927(2) 0.0362(8) Uani 1 1 d . . . . .
H4 H 0.248701 -0.011217 0.413365 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2444(3) 0.0527(2) 0.3205(2) 0.0420(9) Uani 1 1 d . . . . .
H5 H 0.246751 0.004700 0.291244 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2394(2) 0.1326(2) 0.28987(19) 0.0340(7) Uani 1 1 d . . . . .
H6 H 0.238012 0.137883 0.239917 0.041 Uiso 1 1 calc R U . . .
C7 C 0.28717(19) 0.40505(19) 0.35946(17) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.2621(2) 0.4854(2) 0.37564(19) 0.0339(7) Uani 1 1 d . . . . .
H8 H 0.212267 0.507620 0.350222 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3089(3) 0.5337(2) 0.4285(2) 0.0475(10) Uani 1 1 d . . . . .
H9 H 0.291309 0.588796 0.437866 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3805(3) 0.5020(3) 0.4672(2) 0.0526(11) Uani 1 1 d . . . . .
H10 H 0.411451 0.534514 0.503887 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4069(2) 0.4229(3) 0.4524(2) 0.0484(10) Uani 1 1 d . . . . .
H11 H 0.456314 0.400894 0.478776 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3610(2) 0.3753(2) 0.39870(19) 0.0350(8) Uani 1 1 d . . . . .
H12 H 0.380349 0.321273 0.388427 0.042 Uiso 1 1 calc R U . . .
C13 C 0.29239(19) 0.31687(18) 0.20011(17) 0.0248(6) Uani 1 1 d . . . . .
C14 C 0.3682(2) 0.35815(19) 0.20637(19) 0.0300(7) Uani 1 1 d . . . . .
H14 H 0.385596 0.392072 0.247038 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4193(2) 0.3509(2) 0.1544(2) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.470648 0.379660 0.159989 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3954(3) 0.3023(3) 0.0953(2) 0.0476(10) Uani 1 1 d . . . . .
H16 H 0.429777 0.297841 0.059633 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3215(3) 0.2600(3) 0.0877(2) 0.0507(11) Uani 1 1 d . . . . .
H17 H 0.305201 0.225498 0.047149 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2704(2) 0.2676(2) 0.13956(19) 0.0383(8) Uani 1 1 d . . . . .
H18 H 0.219222 0.238488 0.133417 0.046 Uiso 1 1 calc R U . . .
Sr1 Sr 0.000000 0.35837(3) 0.250000 0.02637(10) Uani 1 2 d S T P . .
O1 O -0.00021(18) 0.3663(2) 0.11804(15) 0.0581(9) Uani 1 1 d . . . . .
O2 O 0.000000 0.5151(2) 0.250000 0.0541(11) Uani 1 2 d S T P . .
O3 O 0.000000 0.2030(2) 0.250000 0.0640(14) Uani 1 2 d S T P . .
C37 C -0.0715(3) 0.3602(4) 0.0630(3) 0.0621(12) Uani 1 1 d . U . . .
H37A H -0.105850 0.411323 0.062422 0.075 Uiso 1 1 calc R U . . .
H37B H -0.105564 0.311168 0.071621 0.075 Uiso 1 1 calc R U . . .
C38 C -0.0402(3) 0.3509(4) -0.0056(3) 0.0704(14) Uani 1 1 d . U . . .
H38A H -0.072162 0.386133 -0.043048 0.085 Uiso 1 1 calc R U . . .
H38B H -0.043394 0.291733 -0.021639 0.085 Uiso 1 1 calc R U . . .
C39 C 0.0495(3) 0.3801(4) 0.0108(3) 0.0778(16) Uani 1 1 d . U . . .
H39A H 0.085449 0.344422 -0.013949 0.093 Uiso 1 1 calc R U . . .
H39B H 0.054599 0.438929 -0.004518 0.093 Uiso 1 1 calc R U . . .
C40 C 0.0708(4) 0.3732(5) 0.0827(3) 0.0945(19) Uani 1 1 d . U . . .
H40A H 0.103471 0.422922 0.101108 0.113 Uiso 1 1 calc R U . . .
H40B H 0.106122 0.323061 0.093789 0.113 Uiso 1 1 calc R U . . .
C41 C 0.0311(5) 0.5684(3) 0.1992(4) 0.093(2) Uani 1 1 d . . . . .
H41A H -0.005619 0.565966 0.152667 0.112 Uiso 1 1 calc R U . . .
H41B H 0.087079 0.550212 0.192511 0.112 Uiso 1 1 calc R U . . .
C42 C 0.0337(4) 0.6540(3) 0.2280(4) 0.094(2) Uani 1 1 d . . . . .
H42A H 0.023198 0.695979 0.189314 0.113 Uiso 1 1 calc R U . . .
H42B H 0.087760 0.665925 0.257542 0.113 Uiso 1 1 calc R U . . .
C43 C -0.0030(5) 0.1510(3) 0.3103(4) 0.098(2) Uani 1 1 d . . . . .
H43A H -0.052776 0.164257 0.331762 0.117 Uiso 1 1 calc R U . . .
H43B H 0.046341 0.160652 0.346638 0.117 Uiso 1 1 calc R U . . .
C44 C -0.0057(6) 0.0633(3) 0.2866(5) 0.132(4) Uani 1 1 d . . . . .
H44A H 0.038689 0.030627 0.315742 0.158 Uiso 1 1 calc R U . . .
H44B H -0.059521 0.037747 0.291599 0.158 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.196(3) . ?
Sn1 C7 2.197(3) . ?
Sn1 C1 2.200(3) . ?
Sn1 Sr1 3.4293(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 C12 1.401(5) . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.397(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Sr1 O3 2.479(4) . ?
Sr1 O2 2.502(4) . ?
Sr1 O1 2.511(3) 2 ?
Sr1 O1 2.511(3) . ?
O1 C40 1.437(7) . ?
O1 C37 1.443(5) . ?
O2 C41 1.438(6) 2 ?
O2 C41 1.438(6) . ?
O3 C43 1.423(7) . ?
O3 C43 1.423(7) 2 ?
C37 C38 1.484(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.528(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.361(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.470(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C42 1.486(13) 2 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.469(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C44 1.434(17) 2 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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 99.53(11) . . ?
C13 Sn1 C1 97.51(11) . . ?
C7 Sn1 C1 98.43(11) . . ?
C13 Sn1 Sr1 127.49(8) . . ?
C7 Sn1 Sr1 119.33(8) . . ?
C1 Sn1 Sr1 109.08(8) . . ?
C6 C1 C2 116.6(3) . . ?
C6 C1 Sn1 121.0(2) . . ?
C2 C1 Sn1 121.8(2) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.8(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C12 117.0(3) . . ?
C8 C7 Sn1 120.7(2) . . ?
C12 C7 Sn1 122.3(2) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 116.6(3) . . ?
C18 C13 Sn1 120.4(2) . . ?
C14 C13 Sn1 122.9(2) . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.8(3) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O3 Sr1 O2 180.0 . . ?
O3 Sr1 O1 92.90(8) . 2 ?
O2 Sr1 O1 87.10(8) . 2 ?
O3 Sr1 O1 92.90(8) . . ?
O2 Sr1 O1 87.10(8) . . ?
O1 Sr1 O1 174.21(17) 2 . ?
O3 Sr1 Sn1 81.752(8) . 2 ?
O2 Sr1 Sn1 98.248(8) . 2 ?
O1 Sr1 Sn1 90.97(7) 2 2 ?
O1 Sr1 Sn1 89.86(7) . 2 ?
O3 Sr1 Sn1 81.752(8) . . ?
O2 Sr1 Sn1 98.248(8) . . ?
O1 Sr1 Sn1 89.86(7) 2 . ?
O1 Sr1 Sn1 90.97(7) . . ?
Sn1 Sr1 Sn1 163.504(15) 2 . ?
C40 O1 C37 106.9(4) . . ?
C40 O1 Sr1 126.6(3) . . ?
C37 O1 Sr1 126.4(3) . . ?
C41 O2 C41 107.5(5) 2 . ?
C41 O2 Sr1 126.2(3) 2 . ?
C41 O2 Sr1 126.2(3) . . ?
C43 O3 C43 108.6(6) . 2 ?
C43 O3 Sr1 125.7(3) . . ?
C43 O3 Sr1 125.7(3) 2 . ?
O1 C37 C38 106.9(4) . . ?
O1 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O1 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 104.1(4) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 105.5(5) . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 O1 112.1(5) . . ?
C39 C40 H40A 109.2 . . ?
O1 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
O1 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O2 C41 C42 107.0(5) . . ?
O2 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O2 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 C42 103.2(4) . 2 ?
C41 C42 H42A 111.1 . . ?
C42 C42 H42A 111.1 2 . ?
C41 C42 H42B 111.1 . . ?
C42 C42 H42B 111.1 2 . ?
H42A C42 H42B 109.1 . . ?
O3 C43 C44 108.2(6) . . ?
O3 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O3 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C44 C44 C43 107.2(4) 2 . ?
C44 C44 H44A 110.3 2 . ?
C43 C44 H44A 110.3 . . ?
C44 C44 H44B 110.3 2 . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?

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 -1.0(5) . . . . ?
Sn1 C1 C2 C3 170.0(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
Sn1 C1 C6 C5 -170.6(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
Sn1 C7 C8 C9 176.9(3) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
C8 C7 C12 C11 1.1(5) . . . . ?
Sn1 C7 C12 C11 -175.6(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
Sn1 C13 C14 C15 -179.3(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
Sn1 C13 C18 C17 179.7(3) . . . . ?
C16 C17 C18 C13 -0.6(7) . . . . ?
C40 O1 C37 C38 8.3(6) . . . . ?
Sr1 O1 C37 C38 -168.6(3) . . . . ?
O1 C37 C38 C39 -17.7(6) . . . . ?
C37 C38 C39 C40 21.2(7) . . . . ?
C38 C39 C40 O1 -17.1(8) . . . . ?
C37 O1 C40 C39 6.0(8) . . . . ?
Sr1 O1 C40 C39 -177.1(4) . . . . ?
C41 O2 C41 C42 11.2(4) 2 . . . ?
Sr1 O2 C41 C42 -168.8(4) . . . . ?
O2 C41 C42 C42 -28.6(9) . . . 2 ?
C43 O3 C43 C44 -2.5(5) 2 . . . ?
Sr1 O3 C43 C44 177.5(5) . . . . ?
O3 C43 C44 C44 6.7(12) . . . 2 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC05035x3
_database_code_depnum_ccdc_archive 'CCDC 2051218'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 24 juillet 2020                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H94 Ba O5 Si6 Sn2'
_chemical_formula_sum            'C38 H94 Ba O5 Si6 Sn2'
_chemical_formula_weight         1174.39
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.499(4)
_cell_length_b                   17.117(3)
_cell_length_c                   34.898(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.768(6)
_cell_angle_gamma                90
_cell_volume                     11642(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.3852
_cell_measurement_theta_max      27.5113
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0212545
_diffrn_orient_matrix_UB_21      -0.0111397
_diffrn_orient_matrix_UB_31      0.0453524
_diffrn_orient_matrix_UB_12      -0.0167435
_diffrn_orient_matrix_UB_22      0.0556667
_diffrn_orient_matrix_UB_32      0.0058262
_diffrn_orient_matrix_UB_13      -0.0251208
_diffrn_orient_matrix_UB_23      -0.0062673
_diffrn_orient_matrix_UB_33      -0.0123116


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4816
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.804

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0349
_diffrn_reflns_av_uneti/neti     0.0345
_diffrn_reflns_number            58021
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             13389
_reflns_number_gt                11983
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+186.6950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13389
_refine_ls_number_parameters     525
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.016
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.139

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 '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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.70316(2) 0.49087(2) 0.12820(2) 0.03309(9) Uani 1 1 d . . . . .
O1 O 0.6719(3) 0.5027(3) 0.20450(15) 0.0641(16) Uani 1 1 d . . . . .
O2 O 0.8200(3) 0.4983(3) 0.17522(17) 0.0587(15) Uani 1 1 d . . . . .
O3 O 0.8246(3) 0.4807(3) 0.08898(18) 0.0622(16) Uani 1 1 d . . . . .
O4 O 0.6783(4) 0.4861(4) 0.05015(16) 0.0730(19) Uani 1 1 d . . . . .
O5 O 0.5628(3) 0.4888(3) 0.1249(2) 0.0648(17) Uani 1 1 d . . . . .
C19 C 0.6837(6) 0.4403(6) 0.2305(3) 0.073(2) Uani 1 1 d . U . . .
H19A H 0.731885 0.440974 0.240350 0.088 Uiso 1 1 calc R U . . .
H19B H 0.674892 0.389598 0.217612 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6355(6) 0.4511(6) 0.2629(3) 0.0770(19) Uani 1 1 d . U . . .
H20A H 0.598200 0.411921 0.261588 0.092 Uiso 1 1 calc R U . . .
H20B H 0.660229 0.446588 0.288010 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6076(6) 0.5321(6) 0.2571(3) 0.0821(19) Uani 1 1 d . U . . .
H21A H 0.559173 0.530364 0.247751 0.099 Uiso 1 1 calc R U . . .
H21B H 0.610442 0.562219 0.281299 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6518(6) 0.5671(6) 0.2280(3) 0.084(2) Uani 1 1 d . U . . .
H22A H 0.626176 0.606543 0.212556 0.101 Uiso 1 1 calc R U . . .
H22B H 0.692507 0.592330 0.240322 0.101 Uiso 1 1 calc R U . . .
C23 C 0.8647(6) 0.4318(6) 0.1814(3) 0.080(2) Uani 1 1 d . U . . .
H23A H 0.837661 0.386091 0.189430 0.097 Uiso 1 1 calc R U . . .
H23B H 0.887458 0.418402 0.157263 0.097 Uiso 1 1 calc R U . . .
C24 C 0.9157(6) 0.4512(6) 0.2107(3) 0.0737(18) Uani 1 1 d . U . . .
H24A H 0.959135 0.467561 0.199230 0.088 Uiso 1 1 calc R U . . .
H24B H 0.924880 0.405897 0.227792 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8847(5) 0.5170(5) 0.2324(3) 0.0675(17) Uani 1 1 d . U . . .
H25A H 0.920537 0.551770 0.243629 0.081 Uiso 1 1 calc R U . . .
H25B H 0.855551 0.497438 0.253026 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8427(5) 0.5581(5) 0.2019(3) 0.0631(18) Uani 1 1 d . U . . .
H26A H 0.802935 0.584531 0.213194 0.076 Uiso 1 1 calc R U . . .
H26B H 0.870767 0.597723 0.188891 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8766(7) 0.5405(8) 0.0891(4) 0.116(3) Uani 1 1 d . U . . .
H27A H 0.855758 0.592485 0.084265 0.139 Uiso 1 1 calc R U . . .
H27B H 0.902090 0.541878 0.114078 0.139 Uiso 1 1 calc R U . . .
C28 C 0.9214(7) 0.5199(8) 0.0589(4) 0.117(3) Uani 1 1 d . U . . .
H28A H 0.918474 0.560075 0.038524 0.140 Uiso 1 1 calc R U . . .
H28B H 0.969331 0.518173 0.069055 0.140 Uiso 1 1 calc R U . . .
C29 C 0.9038(7) 0.4482(7) 0.0436(4) 0.108(3) Uani 1 1 d . U . . .
H29A H 0.943680 0.412380 0.045257 0.130 Uiso 1 1 calc R U . . .
H29B H 0.889362 0.453939 0.016327 0.130 Uiso 1 1 calc R U . . .
C30 C 0.8468(6) 0.4167(7) 0.0659(4) 0.099(3) Uani 1 1 d . U . . .
H30A H 0.809024 0.398269 0.048561 0.118 Uiso 1 1 calc R U . . .
H30B H 0.862738 0.372534 0.082190 0.118 Uiso 1 1 calc R U . . .
C31 C 0.7068(8) 0.5410(8) 0.0232(3) 0.108(3) Uani 1 1 d . U . . .
H31A H 0.757232 0.535546 0.022359 0.130 Uiso 1 1 calc R U . . .
H31B H 0.695351 0.595448 0.030099 0.130 Uiso 1 1 calc R U . . .
C32 C 0.6721(8) 0.5176(8) -0.0151(3) 0.113(3) Uani 1 1 d . U . . .
H32A H 0.645249 0.561971 -0.025942 0.135 Uiso 1 1 calc R U . . .
H32B H 0.707071 0.502501 -0.033730 0.135 Uiso 1 1 calc R U . . .
C33 C 0.6256(9) 0.4496(8) -0.0074(3) 0.114(3) Uani 1 1 d . U . . .
H33A H 0.577465 0.466384 -0.004345 0.137 Uiso 1 1 calc R U . . .
H33B H 0.627584 0.409280 -0.027616 0.137 Uiso 1 1 calc R U . . .
C34 C 0.6566(9) 0.4234(8) 0.0282(3) 0.117(3) Uani 1 1 d . U . . .
H34A H 0.622931 0.392421 0.042492 0.140 Uiso 1 1 calc R U . . .
H34B H 0.696207 0.389235 0.022958 0.140 Uiso 1 1 calc R U . . .
C35A C 0.5286(6) 0.4487(9) 0.0980(4) 0.069(2) Uani 0.712(9) 1 d . U P A 1
H35A H 0.531936 0.391883 0.102969 0.083 Uiso 0.712(9) 1 calc R U P A 1
H35B H 0.546513 0.459895 0.072373 0.083 Uiso 0.712(9) 1 calc R U P A 1
C36A C 0.4557(6) 0.4762(9) 0.1006(4) 0.071(2) Uani 0.712(9) 1 d . U P A 1
H36A H 0.446066 0.519094 0.082181 0.085 Uiso 0.712(9) 1 calc R U P A 1
H36B H 0.423225 0.432906 0.095147 0.085 Uiso 0.712(9) 1 calc R U P A 1
C37A C 0.4495(7) 0.5041(10) 0.1404(5) 0.070(2) Uani 0.712(9) 1 d . U P A 1
H37A H 0.435794 0.461111 0.157574 0.084 Uiso 0.712(9) 1 calc R U P A 1
H37B H 0.415598 0.546924 0.141861 0.084 Uiso 0.712(9) 1 calc R U P A 1
C38A C 0.5204(6) 0.5325(8) 0.1508(5) 0.069(2) Uani 0.712(9) 1 d . U P A 1
H38A H 0.524566 0.589482 0.146524 0.082 Uiso 0.712(9) 1 calc R U P A 1
H38B H 0.532884 0.520700 0.177937 0.082 Uiso 0.712(9) 1 calc R U P A 1
C35B C 0.5036(16) 0.426(2) 0.1187(12) 0.070(2) Uani 0.288(9) 1 d . U P A 2
H35C H 0.493633 0.417428 0.091033 0.084 Uiso 0.288(9) 1 calc R U P A 2
H35D H 0.517172 0.375386 0.130521 0.084 Uiso 0.288(9) 1 calc R U P A 2
C36B C 0.4437(16) 0.458(2) 0.1372(12) 0.070(2) Uani 0.288(9) 1 d . U P A 2
H36C H 0.436850 0.432138 0.162217 0.084 Uiso 0.288(9) 1 calc R U P A 2
H36D H 0.401782 0.450483 0.120787 0.084 Uiso 0.288(9) 1 calc R U P A 2
C37B C 0.4597(17) 0.543(2) 0.1423(12) 0.070(2) Uani 0.288(9) 1 d . U P A 2
H37C H 0.418578 0.575147 0.136909 0.084 Uiso 0.288(9) 1 calc R U P A 2
H37D H 0.477075 0.553431 0.168759 0.084 Uiso 0.288(9) 1 calc R U P A 2
C38B C 0.5072(15) 0.556(2) 0.1174(11) 0.070(2) Uani 0.288(9) 1 d . U P A 2
H38C H 0.527968 0.608628 0.121708 0.084 Uiso 0.288(9) 1 calc R U P A 2
H38D H 0.487856 0.553885 0.090878 0.084 Uiso 0.288(9) 1 calc R U P A 2
Sn1 Sn 0.66449(2) 0.70010(2) 0.12102(2) 0.02614(9) Uani 1 1 d . . . B 2
Si1 Si 0.62248(9) 0.79252(10) 0.17437(5) 0.0355(4) Uani 1 1 d . . . B 2
Si2 Si 0.77058(9) 0.78177(11) 0.10345(5) 0.0356(4) Uani 1 1 d . . . B 2
Si3 Si 0.57505(11) 0.74593(13) 0.06883(6) 0.0472(5) Uani 1 1 d . . . B 2
C1 C 0.6921(5) 0.8049(6) 0.2124(2) 0.065(2) Uani 1 1 d . . . B 2
H1A H 0.733486 0.825504 0.200775 0.098 Uiso 1 1 calc R U . B 2
H1B H 0.702434 0.754199 0.224302 0.098 Uiso 1 1 calc R U . B 2
H1C H 0.676694 0.841421 0.231983 0.098 Uiso 1 1 calc R U . B 2
C2 C 0.5457(5) 0.7537(5) 0.1993(3) 0.061(2) Uani 1 1 d . . . B 2
H2A H 0.530803 0.791892 0.218261 0.091 Uiso 1 1 calc R U . B 2
H2B H 0.557827 0.704582 0.212308 0.091 Uiso 1 1 calc R U . B 2
H2C H 0.508333 0.744249 0.180465 0.091 Uiso 1 1 calc R U . B 2
C3 C 0.5977(5) 0.8946(4) 0.1595(3) 0.060(2) Uani 1 1 d . . . B 2
H3A H 0.559207 0.892405 0.140798 0.090 Uiso 1 1 calc R U . B 2
H3B H 0.636934 0.920206 0.147851 0.090 Uiso 1 1 calc R U . B 2
H3C H 0.584170 0.924283 0.182021 0.090 Uiso 1 1 calc R U . B 2
C4 C 0.8453(4) 0.7554(5) 0.1366(2) 0.0546(19) Uani 1 1 d . . . B 2
H4A H 0.886269 0.783715 0.128794 0.082 Uiso 1 1 calc R U . B 2
H4B H 0.853697 0.699086 0.135231 0.082 Uiso 1 1 calc R U . B 2
H4C H 0.834648 0.769862 0.162913 0.082 Uiso 1 1 calc R U . B 2
C5 C 0.7623(4) 0.8911(4) 0.1073(3) 0.057(2) Uani 1 1 d . . . B 2
H5A H 0.803231 0.915934 0.097170 0.085 Uiso 1 1 calc R U . B 2
H5B H 0.757708 0.905737 0.134220 0.085 Uiso 1 1 calc R U . B 2
H5C H 0.721604 0.908405 0.092432 0.085 Uiso 1 1 calc R U . B 2
C6 C 0.8001(5) 0.7600(6) 0.0536(2) 0.062(2) Uani 1 1 d . . . B 2
H6A H 0.766700 0.780895 0.034723 0.093 Uiso 1 1 calc R U . B 2
H6B H 0.804022 0.703350 0.050260 0.093 Uiso 1 1 calc R U . B 2
H6C H 0.844873 0.784429 0.049995 0.093 Uiso 1 1 calc R U . B 2
C7 C 0.5619(6) 0.6709(7) 0.0294(3) 0.087(3) Uani 1 1 d . . . B 2
H7A H 0.524955 0.688244 0.011696 0.130 Uiso 1 1 calc R U . B 2
H7B H 0.549430 0.620623 0.040684 0.130 Uiso 1 1 calc R U . B 2
H7C H 0.604381 0.665020 0.015423 0.130 Uiso 1 1 calc R U . B 2
C8 C 0.5941(5) 0.8396(6) 0.0438(3) 0.067(2) Uani 1 1 d . . . B 2
H8A H 0.559120 0.849022 0.023573 0.101 Uiso 1 1 calc R U . B 2
H8B H 0.639356 0.836227 0.032412 0.101 Uiso 1 1 calc R U . B 2
H8C H 0.593928 0.882712 0.062278 0.101 Uiso 1 1 calc R U . B 2
C9 C 0.4875(4) 0.7579(7) 0.0897(3) 0.077(3) Uani 1 1 d . . . B 2
H9A H 0.488225 0.802052 0.107544 0.115 Uiso 1 1 calc R U . B 2
H9B H 0.475248 0.710096 0.103310 0.115 Uiso 1 1 calc R U . B 2
H9C H 0.453524 0.767762 0.068940 0.115 Uiso 1 1 calc R U . B 2
Sn2 Sn 0.67047(2) 0.27764(2) 0.12976(2) 0.02799(10) Uani 1 1 d . . . C 2
Si4 Si 0.59101(9) 0.23298(12) 0.18403(5) 0.0377(4) Uani 1 1 d . . . C 2
Si5 Si 0.76870(9) 0.17780(11) 0.14164(6) 0.0415(4) Uani 1 1 d . . . C 2
Si6 Si 0.61270(11) 0.19917(11) 0.07361(5) 0.0406(4) Uani 1 1 d . . . C 2
C10 C 0.6398(4) 0.2219(5) 0.2315(2) 0.0505(18) Uani 1 1 d . . . C 2
H10A H 0.607481 0.210493 0.251748 0.076 Uiso 1 1 calc R U . C 2
H10B H 0.664280 0.270585 0.237628 0.076 Uiso 1 1 calc R U . C 2
H10C H 0.672818 0.179038 0.229778 0.076 Uiso 1 1 calc R U . C 2
C11 C 0.5223(4) 0.3100(7) 0.1921(2) 0.072(3) Uani 1 1 d . . . C 2
H11A H 0.493258 0.315394 0.168801 0.108 Uiso 1 1 calc R U . C 2
H11B H 0.544235 0.360195 0.198132 0.108 Uiso 1 1 calc R U . C 2
H11C H 0.494002 0.294009 0.213454 0.108 Uiso 1 1 calc R U . C 2
C12 C 0.5429(5) 0.1388(6) 0.1768(2) 0.069(3) Uani 1 1 d . . . C 2
H12A H 0.575531 0.095405 0.175622 0.104 Uiso 1 1 calc R U . C 2
H12B H 0.515555 0.141282 0.152802 0.104 Uiso 1 1 calc R U . C 2
H12C H 0.512410 0.130539 0.198267 0.104 Uiso 1 1 calc R U . C 2
C13 C 0.8399(4) 0.2178(5) 0.1735(3) 0.061(2) Uani 1 1 d . . . C 2
H13A H 0.821588 0.232473 0.198293 0.091 Uiso 1 1 calc R U . C 2
H13B H 0.859715 0.263932 0.161382 0.091 Uiso 1 1 calc R U . C 2
H13C H 0.875466 0.177894 0.177294 0.091 Uiso 1 1 calc R U . C 2
C14 C 0.7450(4) 0.0824(4) 0.1635(3) 0.060(2) Uani 1 1 d . . . C 2
H14A H 0.784771 0.047390 0.163820 0.090 Uiso 1 1 calc R U . C 2
H14B H 0.707241 0.058711 0.148438 0.090 Uiso 1 1 calc R U . C 2
H14C H 0.730546 0.091064 0.189848 0.090 Uiso 1 1 calc R U . C 2
C15 C 0.8078(5) 0.1525(7) 0.0945(3) 0.077(3) Uani 1 1 d . . . C 2
H15A H 0.848708 0.120235 0.099204 0.115 Uiso 1 1 calc R U . C 2
H15B H 0.820586 0.200578 0.081304 0.115 Uiso 1 1 calc R U . C 2
H15C H 0.774335 0.123430 0.078551 0.115 Uiso 1 1 calc R U . C 2
C16 C 0.6127(5) 0.0895(4) 0.0783(3) 0.062(2) Uani 1 1 d . . . C 2
H16A H 0.584748 0.074283 0.099926 0.093 Uiso 1 1 calc R U . C 2
H16B H 0.659857 0.071025 0.082759 0.093 Uiso 1 1 calc R U . C 2
H16C H 0.593568 0.066216 0.054657 0.093 Uiso 1 1 calc R U . C 2
C17 C 0.6567(7) 0.2186(6) 0.0267(3) 0.086(3) Uani 1 1 d . . . C 2
H17A H 0.632527 0.190491 0.005872 0.129 Uiso 1 1 calc R U . C 2
H17B H 0.704363 0.200495 0.028773 0.129 Uiso 1 1 calc R U . C 2
H17C H 0.655917 0.274743 0.021260 0.129 Uiso 1 1 calc R U . C 2
C18 C 0.5203(4) 0.2266(5) 0.0657(2) 0.059(2) Uani 1 1 d . . . C 2
H18A H 0.500901 0.197250 0.043766 0.089 Uiso 1 1 calc R U . C 2
H18B H 0.516840 0.282701 0.060381 0.089 Uiso 1 1 calc R U . C 2
H18C H 0.494818 0.214118 0.088638 0.089 Uiso 1 1 calc R U . C 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ba1 O5 2.737(5) . ?
Ba1 O4 2.753(6) . ?
Ba1 O1 2.758(5) . ?
Ba1 O2 2.770(5) . ?
Ba1 O3 2.778(5) . ?
Ba1 Sn1 3.6668(8) . ?
Ba1 Sn2 3.7058(8) . ?
O1 C19 1.417(10) . ?
O1 C22 1.434(11) . ?
O2 C23 1.445(11) . ?
O2 C26 1.445(9) . ?
O3 C30 1.435(11) . ?
O3 C27 1.441(13) . ?
O4 C34 1.378(14) . ?
O4 C31 1.450(12) . ?
O5 C35A 1.325(14) . ?
O5 C38A 1.452(13) . ?
O5 C35B 1.59(3) . ?
O5 C38B 1.60(3) . ?
C19 C20 1.503(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.500(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.479(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.444(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.494(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.496(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.434(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.376(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.478(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.436(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35A C36A 1.502(16) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.48(2) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.499(18) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C35B C36B 1.46(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.50(5) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.31(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
Sn1 Si2 2.5862(18) . ?
Sn1 Si1 2.5949(18) . ?
Sn1 Si3 2.603(2) . ?
Si1 C2 1.877(8) . ?
Si1 C3 1.881(8) . ?
Si1 C1 1.882(8) . ?
Si2 C5 1.883(8) . ?
Si2 C6 1.885(8) . ?
Si2 C4 1.886(8) . ?
Si3 C8 1.869(9) . ?
Si3 C9 1.887(9) . ?
Si3 C7 1.894(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Sn2 Si5 2.5907(19) . ?
Sn2 Si4 2.5987(18) . ?
Sn2 Si6 2.6032(19) . ?
Si4 C12 1.879(8) . ?
Si4 C10 1.895(7) . ?
Si4 C11 1.907(9) . ?
Si5 C14 1.867(8) . ?
Si5 C13 1.880(8) . ?
Si5 C15 1.884(9) . ?
Si6 C18 1.874(8) . ?
Si6 C16 1.884(8) . ?
Si6 C17 1.901(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O5 Ba1 O4 79.2(2) . . ?
O5 Ba1 O1 77.9(2) . . ?
O4 Ba1 O1 156.9(2) . . ?
O5 Ba1 O2 146.0(2) . . ?
O4 Ba1 O2 134.7(2) . . ?
O1 Ba1 O2 68.11(19) . . ?
O5 Ba1 O3 147.7(2) . . ?
O4 Ba1 O3 68.7(2) . . ?
O1 Ba1 O3 134.3(2) . . ?
O2 Ba1 O3 66.18(19) . . ?
O5 Ba1 Sn1 78.85(11) . . ?
O4 Ba1 Sn1 86.08(14) . . ?
O1 Ba1 Sn1 86.72(11) . . ?
O2 Ba1 Sn1 99.17(11) . . ?
O3 Ba1 Sn1 101.78(12) . . ?
O5 Ba1 Sn2 79.36(11) . . ?
O4 Ba1 Sn2 87.73(13) . . ?
O1 Ba1 Sn2 90.87(12) . . ?
O2 Ba1 Sn2 100.09(12) . . ?
O3 Ba1 Sn2 95.46(12) . . ?
Sn1 Ba1 Sn2 158.101(16) . . ?
C19 O1 C22 104.8(7) . . ?
C19 O1 Ba1 121.8(5) . . ?
C22 O1 Ba1 132.9(5) . . ?
C23 O2 C26 106.9(6) . . ?
C23 O2 Ba1 122.2(5) . . ?
C26 O2 Ba1 130.1(5) . . ?
C30 O3 C27 108.7(7) . . ?
C30 O3 Ba1 126.9(5) . . ?
C27 O3 Ba1 124.4(6) . . ?
C34 O4 C31 105.2(8) . . ?
C34 O4 Ba1 127.9(6) . . ?
C31 O4 Ba1 124.2(6) . . ?
C35A O5 C38A 115.1(8) . . ?
C35B O5 C38B 89.0(17) . . ?
C35A O5 Ba1 121.2(6) . . ?
C38A O5 Ba1 123.6(6) . . ?
C35B O5 Ba1 137.4(12) . . ?
C38B O5 Ba1 131.9(12) . . ?
O1 C19 C20 107.1(8) . . ?
O1 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O1 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C19 104.2(8) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 104.5(9) . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
O1 C22 C21 104.8(9) . . ?
O1 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
O1 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 O2 108.9(8) . . ?
C24 C23 H23A 109.9 . . ?
O2 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
O2 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 104.6(9) . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 102.5(8) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
O2 C26 C25 105.9(7) . . ?
O2 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
O2 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 O3 105.4(10) . . ?
C28 C27 H27A 110.7 . . ?
O3 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
O3 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C29 C28 C27 110.8(11) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 107.7(10) . . ?
C28 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O3 C30 C29 105.1(9) . . ?
O3 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O3 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O4 C31 C32 103.3(10) . . ?
O4 C31 H31A 111.1 . . ?
C32 C31 H31A 111.1 . . ?
O4 C31 H31B 111.1 . . ?
C32 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C33 C32 C31 107.2(10) . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 C32 99.1(12) . . ?
C34 C33 H33A 112.0 . . ?
C32 C33 H33A 112.0 . . ?
C34 C33 H33B 112.0 . . ?
C32 C33 H33B 112.0 . . ?
H33A C33 H33B 109.6 . . ?
O4 C34 C33 110.5(12) . . ?
O4 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O4 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O5 C35A C36A 104.6(10) . . ?
O5 C35A H35A 110.8 . . ?
C36A C35A H35A 110.8 . . ?
O5 C35A H35B 110.8 . . ?
C36A C35A H35B 110.8 . . ?
H35A C35A H35B 108.9 . . ?
C37A C36A C35A 105.2(12) . . ?
C37A C36A H36A 110.7 . . ?
C35A C36A H36A 110.7 . . ?
C37A C36A H36B 110.7 . . ?
C35A C36A H36B 110.7 . . ?
H36A C36A H36B 108.8 . . ?
C36A C37A C38A 103.4(11) . . ?
C36A C37A H37A 111.1 . . ?
C38A C37A H37A 111.1 . . ?
C36A C37A H37B 111.1 . . ?
C38A C37A H37B 111.1 . . ?
H37A C37A H37B 109.1 . . ?
O5 C38A C37A 102.6(10) . . ?
O5 C38A H38A 111.2 . . ?
C37A C38A H38A 111.2 . . ?
O5 C38A H38B 111.2 . . ?
C37A C38A H38B 111.2 . . ?
H38A C38A H38B 109.2 . . ?
C36B C35B O5 106(3) . . ?
C36B C35B H35C 110.5 . . ?
O5 C35B H35C 110.5 . . ?
C36B C35B H35D 110.5 . . ?
O5 C35B H35D 110.5 . . ?
H35C C35B H35D 108.7 . . ?
C35B C36B C37B 104(3) . . ?
C35B C36B H36C 110.9 . . ?
C37B C36B H36C 110.9 . . ?
C35B C36B H36D 110.9 . . ?
C37B C36B H36D 110.9 . . ?
H36C C36B H36D 108.9 . . ?
C38B C37B C36B 104(3) . . ?
C38B C37B H37C 110.9 . . ?
C36B C37B H37C 110.9 . . ?
C38B C37B H37D 110.9 . . ?
C36B C37B H37D 110.9 . . ?
H37C C37B H37D 108.9 . . ?
C37B C38B O5 104(3) . . ?
C37B C38B H38C 110.9 . . ?
O5 C38B H38C 110.9 . . ?
C37B C38B H38D 110.9 . . ?
O5 C38B H38D 110.9 . . ?
H38C C38B H38D 108.9 . . ?
Si2 Sn1 Si1 96.49(6) . . ?
Si2 Sn1 Si3 101.22(7) . . ?
Si1 Sn1 Si3 95.67(7) . . ?
Si2 Sn1 Ba1 112.32(4) . . ?
Si1 Sn1 Ba1 127.97(4) . . ?
Si3 Sn1 Ba1 118.30(5) . . ?
C2 Si1 C3 104.8(4) . . ?
C2 Si1 C1 106.3(4) . . ?
C3 Si1 C1 105.3(4) . . ?
C2 Si1 Sn1 113.0(3) . . ?
C3 Si1 Sn1 116.9(3) . . ?
C1 Si1 Sn1 109.8(3) . . ?
C5 Si2 C6 106.9(4) . . ?
C5 Si2 C4 105.1(4) . . ?
C6 Si2 C4 105.4(4) . . ?
C5 Si2 Sn1 116.7(3) . . ?
C6 Si2 Sn1 112.4(3) . . ?
C4 Si2 Sn1 109.5(3) . . ?
C8 Si3 C9 106.4(4) . . ?
C8 Si3 C7 105.5(5) . . ?
C9 Si3 C7 104.4(5) . . ?
C8 Si3 Sn1 116.5(3) . . ?
C9 Si3 Sn1 111.0(3) . . ?
C7 Si3 Sn1 112.1(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 Sn2 Si4 98.27(7) . . ?
Si5 Sn2 Si6 94.63(6) . . ?
Si4 Sn2 Si6 98.22(6) . . ?
Si5 Sn2 Ba1 121.69(5) . . ?
Si4 Sn2 Ba1 114.02(5) . . ?
Si6 Sn2 Ba1 124.59(5) . . ?
C12 Si4 C10 105.5(4) . . ?
C12 Si4 C11 105.2(5) . . ?
C10 Si4 C11 106.0(4) . . ?
C12 Si4 Sn2 117.5(3) . . ?
C10 Si4 Sn2 111.9(3) . . ?
C11 Si4 Sn2 110.0(3) . . ?
C14 Si5 C13 105.3(4) . . ?
C14 Si5 C15 105.5(5) . . ?
C13 Si5 C15 106.8(4) . . ?
C14 Si5 Sn2 116.8(3) . . ?
C13 Si5 Sn2 112.5(3) . . ?
C15 Si5 Sn2 109.2(3) . . ?
C18 Si6 C16 105.1(4) . . ?
C18 Si6 C17 106.6(5) . . ?
C16 Si6 C17 104.5(5) . . ?
C18 Si6 Sn2 112.0(3) . . ?
C16 Si6 Sn2 116.7(3) . . ?
C17 Si6 Sn2 111.2(3) . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C22 O1 C19 C20 31.5(11) . . . . ?
Ba1 O1 C19 C20 -155.9(6) . . . . ?
O1 C19 C20 C21 -11.7(12) . . . . ?
C19 C20 C21 C22 -11.9(12) . . . . ?
C19 O1 C22 C21 -39.2(11) . . . . ?
Ba1 O1 C22 C21 149.4(7) . . . . ?
C20 C21 C22 O1 31.2(12) . . . . ?
C26 O2 C23 C24 -1.6(12) . . . . ?
Ba1 O2 C23 C24 -172.8(7) . . . . ?
O2 C23 C24 C25 21.6(12) . . . . ?
C23 C24 C25 C26 -32.2(11) . . . . ?
C23 O2 C26 C25 -19.1(10) . . . . ?
Ba1 O2 C26 C25 151.1(6) . . . . ?
C24 C25 C26 O2 31.6(10) . . . . ?
C30 O3 C27 C28 13.5(16) . . . . ?
Ba1 O3 C27 C28 -167.0(9) . . . . ?
O3 C27 C28 C29 -6(2) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C27 O3 C30 C29 -15.3(15) . . . . ?
Ba1 O3 C30 C29 165.3(8) . . . . ?
C28 C29 C30 O3 11.3(18) . . . . ?
C34 O4 C31 C32 22.5(14) . . . . ?
Ba1 O4 C31 C32 -174.8(8) . . . . ?
O4 C31 C32 C33 -0.2(16) . . . . ?
C31 C32 C33 C34 -20.8(16) . . . . ?
C31 O4 C34 C33 -39.8(16) . . . . ?
Ba1 O4 C34 C33 158.4(9) . . . . ?
C32 C33 C34 O4 37.4(16) . . . . ?
C38A O5 C35A C36A 9.9(16) . . . . ?
Ba1 O5 C35A C36A -168.0(8) . . . . ?
O5 C35A C36A C37A -25.2(16) . . . . ?
C35A C36A C37A C38A 30.3(17) . . . . ?
C35A O5 C38A C37A 9.0(16) . . . . ?
Ba1 O5 C38A C37A -173.2(9) . . . . ?
C36A C37A C38A O5 -23.9(16) . . . . ?
C38B O5 C35B C36B -40(3) . . . . ?
Ba1 O5 C35B C36B 155(2) . . . . ?
O5 C35B C36B C37B 17(4) . . . . ?
C35B C36B C37B C38B 21(4) . . . . ?
C36B C37B C38B O5 -50(4) . . . . ?
C35B O5 C38B C37B 55(3) . . . . ?
Ba1 O5 C38B C37B -138(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 6' (PC05035x3)                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC04156x2
_database_code_depnum_ccdc_archive 'CCDC 2051217'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 juin 2020                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H86 O4 Si6 Sn2 Sr'
_chemical_formula_sum            'C34 H86 O4 Si6 Sn2 Sr'
_chemical_formula_weight         1052.56
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   40.215(5)
_cell_length_b                   13.1722(17)
_cell_length_c                   20.520(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.183(4)
_cell_angle_gamma                90
_cell_volume                     10853(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      2.1693
_cell_measurement_theta_max      27.5327
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0120980
_diffrn_orient_matrix_UB_21      -0.0402296
_diffrn_orient_matrix_UB_31      -0.0248467
_diffrn_orient_matrix_UB_12      0.0611884
_diffrn_orient_matrix_UB_22      -0.0088149
_diffrn_orient_matrix_UB_32      0.0440655
_diffrn_orient_matrix_UB_13      -0.0130240
_diffrn_orient_matrix_UB_23      -0.0149203
_diffrn_orient_matrix_UB_33      0.0151002


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4352
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  0.563

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0621
_diffrn_reflns_av_uneti/neti     0.0596
_diffrn_reflns_number            93812
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             24932
_reflns_number_gt                22195
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1747P)²+98.2152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24932
_refine_ls_number_parameters     788
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2585
_refine_ls_wR_factor_gt          0.2469
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.319
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.201

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sr1 Sr 0.37576(2) 0.47605(7) 0.25484(4) 0.02458(18) Uani 1 1 d . . . . .
Sn1 Sn 0.41569(2) 0.66648(5) 0.17326(3) 0.02693(15) Uani 1 1 d . . . . .
Si1 Si 0.37875(11) 0.7999(3) 0.1102(2) 0.0496(8) Uani 1 1 d . . . . .
C1 C 0.3565(4) 0.8931(10) 0.1625(7) 0.0496(8) Uani 1 1 d . . . . .
H1A H 0.372881 0.929433 0.190989 0.074 Uiso 1 1 calc R U . . .
H1B H 0.341060 0.856330 0.189315 0.074 Uiso 1 1 calc R U . . .
H1C H 0.344095 0.941737 0.134498 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4001(4) 0.8794(10) 0.0506(7) 0.0496(8) Uani 1 1 d . . . . .
H2A H 0.383891 0.925001 0.028282 0.074 Uiso 1 1 calc R U . . .
H2B H 0.410078 0.835595 0.018376 0.074 Uiso 1 1 calc R U . . .
H2C H 0.417562 0.919696 0.073534 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3423(4) 0.7309(10) 0.0597(7) 0.0496(8) Uani 1 1 d . . . . .
H3A H 0.327963 0.781657 0.037276 0.074 Uiso 1 1 calc R U . . .
H3B H 0.329158 0.690898 0.089199 0.074 Uiso 1 1 calc R U . . .
H3C H 0.351644 0.685899 0.027335 0.074 Uiso 1 1 calc R U . . .
Si2 Si 0.45729(8) 0.6344(2) 0.08350(17) 0.0367(7) Uani 1 1 d . . . . .
C4 C 0.4823(4) 0.7492(13) 0.0569(8) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.496061 0.774893 0.094230 0.089 Uiso 1 1 calc R U . . .
H4B H 0.467006 0.802531 0.040718 0.089 Uiso 1 1 calc R U . . .
H4C H 0.496678 0.728884 0.022128 0.089 Uiso 1 1 calc R U . . .
C5 C 0.4891(4) 0.5361(13) 0.1081(10) 0.068(5) Uani 1 1 d . . . . .
H5A H 0.477888 0.474143 0.121612 0.102 Uiso 1 1 calc R U . . .
H5B H 0.503512 0.561740 0.144559 0.102 Uiso 1 1 calc R U . . .
H5C H 0.502649 0.520838 0.071050 0.102 Uiso 1 1 calc R U . . .
C6 C 0.4352(5) 0.5853(13) 0.0063(7) 0.065(4) Uani 1 1 d . . . . .
H6A H 0.451738 0.561377 -0.023611 0.097 Uiso 1 1 calc R U . . .
H6B H 0.422017 0.640045 -0.014592 0.097 Uiso 1 1 calc R U . . .
H6C H 0.420544 0.529095 0.016893 0.097 Uiso 1 1 calc R U . . .
Si3 Si 0.45429(10) 0.7832(2) 0.24558(18) 0.0422(8) Uani 1 1 d . . . . .
C7 C 0.4559(4) 0.9199(10) 0.2178(9) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.471378 0.957976 0.247139 0.089 Uiso 1 1 calc R U . . .
H7B H 0.433601 0.949970 0.218709 0.089 Uiso 1 1 calc R U . . .
H7C H 0.463430 0.922657 0.173293 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4413(6) 0.7873(15) 0.3320(8) 0.083(6) Uani 1 1 d . . . . .
H8A H 0.441323 0.718358 0.349941 0.124 Uiso 1 1 calc R U . . .
H8B H 0.418889 0.816184 0.332944 0.124 Uiso 1 1 calc R U . . .
H8C H 0.456982 0.829591 0.358355 0.124 Uiso 1 1 calc R U . . .
C9 C 0.4982(4) 0.7356(13) 0.2496(11) 0.078(6) Uani 1 1 d . . . . .
H9A H 0.505744 0.728053 0.205273 0.118 Uiso 1 1 calc R U . . .
H9B H 0.499244 0.669742 0.271791 0.118 Uiso 1 1 calc R U . . .
H9C H 0.512598 0.784208 0.273863 0.118 Uiso 1 1 calc R U . . .
Sn2 Sn 0.33578(2) 0.28779(5) 0.33782(3) 0.02749(16) Uani 1 1 d . . . . .
Si4 Si 0.37155(8) 0.1376(3) 0.38224(19) 0.0450(8) Uani 1 1 d . . . . .
C10 C 0.3529(4) 0.0649(14) 0.4505(9) 0.068(5) Uani 1 1 d . . . . .
H10A H 0.370154 0.023298 0.472991 0.103 Uiso 1 1 calc R U . . .
H10B H 0.335000 0.020986 0.432447 0.103 Uiso 1 1 calc R U . . .
H10C H 0.343827 0.112779 0.481488 0.103 Uiso 1 1 calc R U . . .
C11 C 0.4140(4) 0.1784(17) 0.4109(12) 0.090(7) Uani 1 1 d . . . . .
H11A H 0.412893 0.216748 0.451617 0.135 Uiso 1 1 calc R U . . .
H11B H 0.423503 0.221417 0.377659 0.135 Uiso 1 1 calc R U . . .
H11C H 0.428171 0.118449 0.418540 0.135 Uiso 1 1 calc R U . . .
C12 C 0.3796(6) 0.0393(13) 0.3166(11) 0.089(7) Uani 1 1 d . . . . .
H12A H 0.395296 0.067053 0.286417 0.133 Uiso 1 1 calc R U . . .
H12B H 0.358565 0.022592 0.292518 0.133 Uiso 1 1 calc R U . . .
H12C H 0.388995 -0.022212 0.337177 0.133 Uiso 1 1 calc R U . . .
Si5 Si 0.31015(9) 0.3404(3) 0.44536(17) 0.0440(8) Uani 1 1 d . . . . .
C13 C 0.3429(4) 0.3487(15) 0.5157(7) 0.064(4) Uani 1 1 d . . . . .
H13A H 0.341443 0.415182 0.536883 0.096 Uiso 1 1 calc R U . . .
H13B H 0.365051 0.340230 0.499038 0.096 Uiso 1 1 calc R U . . .
H13C H 0.338928 0.295121 0.547487 0.096 Uiso 1 1 calc R U . . .
C14 C 0.2900(7) 0.4713(18) 0.4347(13) 0.116(10) Uani 1 1 d . . . . .
H14A H 0.279656 0.477229 0.390497 0.174 Uiso 1 1 calc R U . . .
H14B H 0.307052 0.523962 0.441525 0.174 Uiso 1 1 calc R U . . .
H14C H 0.272976 0.479742 0.466637 0.174 Uiso 1 1 calc R U . . .
C15 C 0.2769(4) 0.252(2) 0.4740(9) 0.092(7) Uani 1 1 d . . . . .
H15A H 0.287235 0.188040 0.489183 0.139 Uiso 1 1 calc R U . . .
H15B H 0.260668 0.237748 0.437696 0.139 Uiso 1 1 calc R U . . .
H15C H 0.265612 0.283622 0.509798 0.139 Uiso 1 1 calc R U . . .
Si6 Si 0.28747(9) 0.1801(2) 0.28479(19) 0.0410(7) Uani 1 1 d . . . . .
C16 C 0.2468(3) 0.2516(13) 0.2787(8) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.248029 0.306090 0.246397 0.082 Uiso 1 1 calc R U . . .
H16B H 0.242423 0.280792 0.321272 0.082 Uiso 1 1 calc R U . . .
H16C H 0.228684 0.204938 0.265110 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2779(5) 0.0568(11) 0.3268(12) 0.083(7) Uani 1 1 d . . . . .
H17A H 0.273398 0.070279 0.372402 0.125 Uiso 1 1 calc R U . . .
H17B H 0.297060 0.010988 0.325076 0.125 Uiso 1 1 calc R U . . .
H17C H 0.258352 0.025095 0.304628 0.125 Uiso 1 1 calc R U . . .
C18 C 0.2973(5) 0.1483(17) 0.1988(10) 0.083(6) Uani 1 1 d . . . . .
H18A H 0.279544 0.105456 0.178893 0.124 Uiso 1 1 calc R U . . .
H18B H 0.318513 0.111721 0.198991 0.124 Uiso 1 1 calc R U . . .
H18C H 0.298900 0.211008 0.173462 0.124 Uiso 1 1 calc R U . . .
O1 O 0.4001(2) 0.3423(6) 0.1827(4) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.4115(5) 0.3557(15) 0.1174(10) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.425313 0.417666 0.114762 0.092 Uiso 1 1 calc R U . . .
H19B H 0.392416 0.360796 0.084953 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4314(5) 0.2638(15) 0.1060(10) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.455367 0.277106 0.116490 0.092 Uiso 1 1 calc R U . . .
H20B H 0.428564 0.242374 0.059769 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4188(6) 0.1824(14) 0.1503(10) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.402402 0.138402 0.126272 0.092 Uiso 1 1 calc R U . . .
H21B H 0.437466 0.139768 0.168122 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4042(5) 0.2341(14) 0.1997(10) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.418200 0.227535 0.240666 0.092 Uiso 1 1 calc R U . . .
H22B H 0.382134 0.203948 0.206876 0.092 Uiso 1 1 calc R U . . .
O2 O 0.4221(2) 0.4708(8) 0.3425(4) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.4582(3) 0.4787(13) 0.3330(8) 0.057(4) Uani 1 1 d . . . . .
H23A H 0.462766 0.531095 0.300125 0.069 Uiso 1 1 calc R U . . .
H23B H 0.467272 0.412882 0.318758 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4732(4) 0.5079(13) 0.3990(8) 0.060(4) Uani 1 1 d . . . . .
H24A H 0.496383 0.482888 0.405246 0.072 Uiso 1 1 calc R U . . .
H24B H 0.473103 0.582534 0.404771 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4515(4) 0.4584(17) 0.4446(8) 0.074(5) Uani 1 1 d . . . . .
H25A H 0.452476 0.494126 0.487075 0.089 Uiso 1 1 calc R U . . .
H25B H 0.458164 0.386758 0.451845 0.089 Uiso 1 1 calc R U . . .
C26 C 0.4173(4) 0.4648(17) 0.4121(7) 0.069(5) Uani 1 1 d . . . . .
H26A H 0.404058 0.403928 0.422210 0.083 Uiso 1 1 calc R U . . .
H26B H 0.405483 0.525813 0.427060 0.083 Uiso 1 1 calc R U . . .
O3 O 0.3468(6) 0.6209(13) 0.3093(10) 0.130(5) Uani 1 1 d . . . . .
C27 C 0.3583(9) 0.671(2) 0.3723(15) 0.130(5) Uani 1 1 d . . . . .
H27A H 0.353517 0.628269 0.410246 0.156 Uiso 1 1 calc R U . . .
H27B H 0.382476 0.685773 0.373410 0.156 Uiso 1 1 calc R U . . .
C28 C 0.3392(8) 0.764(2) 0.3723(14) 0.130(5) Uani 1 1 d D . . . .
H28A H 0.327271 0.768486 0.413174 0.156 Uiso 1 1 calc R U . . .
H28B H 0.354494 0.822949 0.371062 0.156 Uiso 1 1 calc R U . . .
C29 C 0.3168(8) 0.769(2) 0.3204(14) 0.130(5) Uani 1 1 d D . . . .
H29A H 0.320672 0.828764 0.292829 0.156 Uiso 1 1 calc R U . . .
H29B H 0.293665 0.770157 0.334437 0.156 Uiso 1 1 calc R U . . .
C30 C 0.3233(9) 0.6805(19) 0.2885(15) 0.130(5) Uani 1 1 d D . . . .
H30A H 0.302516 0.640343 0.286198 0.156 Uiso 1 1 calc R U . . .
H30B H 0.327930 0.699044 0.243091 0.156 Uiso 1 1 calc R U . . .
O4 O 0.3250(2) 0.4814(8) 0.1784(5) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.2893(4) 0.4843(15) 0.1992(10) 0.069(5) Uani 1 1 d . . . . .
H31A H 0.286048 0.436936 0.235777 0.083 Uiso 1 1 calc R U . . .
H31B H 0.282853 0.553625 0.212204 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2699(4) 0.4506(13) 0.1375(11) 0.075(6) Uani 1 1 d . . . . .
H32A H 0.269579 0.375691 0.133478 0.090 Uiso 1 1 calc R U . . .
H32B H 0.246742 0.476311 0.136012 0.090 Uiso 1 1 calc R U . . .
C33 C 0.2898(4) 0.499(2) 0.0853(9) 0.097(8) Uani 1 1 d . . . . .
H33A H 0.287245 0.573777 0.084178 0.116 Uiso 1 1 calc R U . . .
H33B H 0.284115 0.470346 0.041497 0.116 Uiso 1 1 calc R U . . .
C34 C 0.3253(4) 0.4652(16) 0.1132(9) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.329220 0.392594 0.103794 0.082 Uiso 1 1 calc R U . . .
H34B H 0.342871 0.506179 0.093880 0.082 Uiso 1 1 calc R U . . .
Sr2 Sr 0.12666(2) 0.48964(6) 0.45183(4) 0.02058(17) Uani 1 1 d . . . . .
Sn3 Sn 0.17067(2) 0.68650(5) 0.52749(3) 0.02334(14) Uani 1 1 d . . . . .
Si7 Si 0.21263(8) 0.6568(2) 0.62582(15) 0.0340(6) Uani 1 1 d . . . . .
C35 C 0.1935(5) 0.5736(12) 0.6875(7) 0.063(4) Uani 1 1 d . . . . .
H35A H 0.211050 0.547181 0.718068 0.095 Uiso 1 1 calc R U . . .
H35B H 0.181973 0.516822 0.665252 0.095 Uiso 1 1 calc R U . . .
H35C H 0.177604 0.613107 0.711562 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2284(5) 0.7742(12) 0.6700(8) 0.070(5) Uani 1 1 d . . . . .
H36A H 0.210166 0.806086 0.692227 0.105 Uiso 1 1 calc R U . . .
H36B H 0.237096 0.822094 0.638590 0.105 Uiso 1 1 calc R U . . .
H36C H 0.246269 0.755513 0.702304 0.105 Uiso 1 1 calc R U . . .
C37 C 0.2517(3) 0.5905(11) 0.6034(8) 0.054(4) Uani 1 1 d . . . . .
H37A H 0.265296 0.574289 0.643136 0.082 Uiso 1 1 calc R U . . .
H37B H 0.264316 0.634882 0.575461 0.082 Uiso 1 1 calc R U . . .
H37C H 0.245863 0.527660 0.579864 0.082 Uiso 1 1 calc R U . . .
Si8 Si 0.13054(8) 0.8109(2) 0.58289(17) 0.0350(6) Uani 1 1 d . . . . .
C38 C 0.0876(3) 0.8065(11) 0.5430(9) 0.053(4) Uani 1 1 d . . . . .
H38A H 0.072316 0.844326 0.569599 0.080 Uiso 1 1 calc R U . . .
H38B H 0.080237 0.735757 0.539076 0.080 Uiso 1 1 calc R U . . .
H38C H 0.087751 0.837152 0.499524 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1258(4) 0.7745(11) 0.6710(7) 0.052(3) Uani 1 1 d . . . . .
H39A H 0.108684 0.817217 0.689457 0.078 Uiso 1 1 calc R U . . .
H39B H 0.147032 0.784306 0.695953 0.078 Uiso 1 1 calc R U . . .
H39C H 0.119125 0.703064 0.673407 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1426(4) 0.9494(9) 0.5831(8) 0.055(4) Uani 1 1 d . . . . .
H40A H 0.145102 0.972177 0.538192 0.082 Uiso 1 1 calc R U . . .
H40B H 0.163681 0.958483 0.608648 0.082 Uiso 1 1 calc R U . . .
H40C H 0.125159 0.989528 0.602620 0.082 Uiso 1 1 calc R U . . .
Si9 Si 0.20596(8) 0.8070(2) 0.45864(16) 0.0330(6) Uani 1 1 d . . . . .
C41 C 0.2484(3) 0.7537(16) 0.4456(12) 0.082(7) Uani 1 1 d . . . . .
H41A H 0.246173 0.692226 0.418882 0.122 Uiso 1 1 calc R U . . .
H41B H 0.259555 0.737037 0.487932 0.122 Uiso 1 1 calc R U . . .
H41C H 0.261580 0.804195 0.423284 0.122 Uiso 1 1 calc R U . . .
C42 C 0.2133(4) 0.9404(11) 0.4916(8) 0.062(4) Uani 1 1 d . . . . .
H42A H 0.221927 0.936780 0.537134 0.093 Uiso 1 1 calc R U . . .
H42B H 0.192298 0.978193 0.489030 0.093 Uiso 1 1 calc R U . . .
H42C H 0.229565 0.975178 0.465501 0.093 Uiso 1 1 calc R U . . .
C43 C 0.1867(4) 0.8253(15) 0.3737(7) 0.069(5) Uani 1 1 d . . . . .
H43A H 0.203335 0.853105 0.345553 0.104 Uiso 1 1 calc R U . . .
H43B H 0.167882 0.872509 0.375082 0.104 Uiso 1 1 calc R U . . .
H43C H 0.178738 0.759822 0.356298 0.104 Uiso 1 1 calc R U . . .
Sn4 Sn 0.08463(2) 0.29384(5) 0.37084(3) 0.02341(15) Uani 1 1 d . . . . .
Si10 Si 0.12709(8) 0.1635(2) 0.32876(16) 0.0337(6) Uani 1 1 d . . . . .
C44 C 0.1444(4) 0.2030(11) 0.2501(7) 0.050(3) Uani 1 1 d . . . . .
H44A H 0.159746 0.150639 0.235799 0.074 Uiso 1 1 calc R U . . .
H44B H 0.156462 0.267277 0.256301 0.074 Uiso 1 1 calc R U . . .
H44C H 0.126204 0.211780 0.216848 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1643(4) 0.1510(15) 0.3876(8) 0.069(5) Uani 1 1 d . . . . .
H45A H 0.157280 0.124405 0.429290 0.103 Uiso 1 1 calc R U . . .
H45B H 0.174681 0.217751 0.394681 0.103 Uiso 1 1 calc R U . . .
H45C H 0.180451 0.104364 0.369675 0.103 Uiso 1 1 calc R U . . .
C46 C 0.1112(4) 0.0316(11) 0.3144(9) 0.060(4) Uani 1 1 d . . . . .
H46A H 0.092356 0.033067 0.281956 0.090 Uiso 1 1 calc R U . . .
H46B H 0.103821 0.003452 0.355435 0.090 Uiso 1 1 calc R U . . .
H46C H 0.128966 -0.010883 0.298366 0.090 Uiso 1 1 calc R U . . .
Si11 Si 0.04402(8) 0.1698(2) 0.42432(19) 0.0379(7) Uani 1 1 d . . . . .
C47 C 0.0220(6) 0.0763(16) 0.3668(11) 0.097(7) Uani 1 1 d . . . . .
H47A H 0.028409 0.088950 0.322170 0.145 Uiso 1 1 calc R U . . .
H47B H -0.002175 0.084544 0.368768 0.145 Uiso 1 1 calc R U . . .
H47C H 0.028248 0.006962 0.379704 0.145 Uiso 1 1 calc R U . . .
C48 C 0.0661(5) 0.0923(15) 0.4901(11) 0.082(6) Uani 1 1 d . . . . .
H48A H 0.072482 0.136059 0.527329 0.122 Uiso 1 1 calc R U . . .
H48B H 0.086109 0.061748 0.473173 0.122 Uiso 1 1 calc R U . . .
H48C H 0.051262 0.038485 0.504160 0.122 Uiso 1 1 calc R U . . .
C49 C 0.0087(4) 0.2375(14) 0.4643(13) 0.085(7) Uani 1 1 d . . . . .
H49A H -0.006760 0.187219 0.480633 0.127 Uiso 1 1 calc R U . . .
H49B H -0.003155 0.281366 0.432240 0.127 Uiso 1 1 calc R U . . .
H49C H 0.017833 0.278858 0.500802 0.127 Uiso 1 1 calc R U . . .
Si12 Si 0.05197(7) 0.3262(3) 0.26027(15) 0.0334(6) Uani 1 1 d . . . . .
C50 C 0.0088(3) 0.3761(11) 0.2723(6) 0.044(3) Uani 1 1 d . . . . .
H50A H 0.010381 0.440044 0.296710 0.065 Uiso 1 1 calc R U . . .
H50B H -0.003613 0.326312 0.296801 0.065 Uiso 1 1 calc R U . . .
H50C H -0.002753 0.387908 0.229694 0.065 Uiso 1 1 calc R U . . .
C51 C 0.0728(4) 0.4232(16) 0.2096(7) 0.067(5) Uani 1 1 d . . . . .
H51A H 0.057783 0.442811 0.172515 0.101 Uiso 1 1 calc R U . . .
H51B H 0.093284 0.394364 0.193388 0.101 Uiso 1 1 calc R U . . .
H51C H 0.078382 0.483170 0.236289 0.101 Uiso 1 1 calc R U . . .
C52 C 0.0462(4) 0.2085(13) 0.2059(8) 0.066(5) Uani 1 1 d . . . . .
H52A H 0.033754 0.227087 0.165225 0.099 Uiso 1 1 calc R U . . .
H52B H 0.033927 0.156551 0.228741 0.099 Uiso 1 1 calc R U . . .
H52C H 0.068107 0.181802 0.195769 0.099 Uiso 1 1 calc R U . . .
O5 O 0.1665(2) 0.4924(7) 0.3620(4) 0.0395(18) Uani 1 1 d . . . . .
C53 C 0.2017(4) 0.4912(13) 0.3713(7) 0.053(3) Uani 1 1 d . . . . .
H53A H 0.209823 0.422039 0.382310 0.063 Uiso 1 1 calc R U . . .
H53B H 0.209234 0.538098 0.406823 0.063 Uiso 1 1 calc R U . . .
C54 C 0.2144(4) 0.5255(14) 0.3070(7) 0.058(4) Uani 1 1 d . . . . .
H54A H 0.215466 0.600507 0.304437 0.070 Uiso 1 1 calc R U . . .
H54B H 0.236630 0.496830 0.300010 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1887(4) 0.4839(13) 0.2595(7) 0.055(4) Uani 1 1 d . . . . .
H55A H 0.188070 0.522704 0.218161 0.067 Uiso 1 1 calc R U . . .
H55B H 0.193227 0.411670 0.250002 0.067 Uiso 1 1 calc R U . . .
C56 C 0.1570(4) 0.4947(13) 0.2919(6) 0.053(4) Uani 1 1 d . . . . .
H56A H 0.146011 0.559678 0.279629 0.064 Uiso 1 1 calc R U . . .
H56B H 0.141709 0.438119 0.279735 0.064 Uiso 1 1 calc R U . . .
O6 O 0.15885(19) 0.3588(6) 0.5197(4) 0.0339(16) Uani 1 1 d . . . . .
C57 C 0.1940(3) 0.3618(10) 0.5337(7) 0.045(3) Uani 1 1 d . . . . .
H57A H 0.201564 0.432088 0.543018 0.054 Uiso 1 1 calc R U . . .
H57B H 0.205997 0.335318 0.496362 0.054 Uiso 1 1 calc R U . . .
C58 C 0.2001(4) 0.2956(11) 0.5925(8) 0.055(4) Uani 1 1 d . . . . .
H58A H 0.223118 0.268508 0.594919 0.066 Uiso 1 1 calc R U . . .
H58B H 0.196267 0.333263 0.633127 0.066 Uiso 1 1 calc R U . . .
C59 C 0.1757(4) 0.2143(9) 0.5814(7) 0.044(3) Uani 1 1 d . . . . .
H59A H 0.170524 0.180979 0.622925 0.053 Uiso 1 1 calc R U . . .
H59B H 0.183654 0.162624 0.550972 0.053 Uiso 1 1 calc R U . . .
C60 C 0.1452(3) 0.2715(9) 0.5514(7) 0.042(3) Uani 1 1 d . . . . .
H60A H 0.132528 0.228270 0.519404 0.050 Uiso 1 1 calc R U . . .
H60B H 0.130328 0.292830 0.585664 0.050 Uiso 1 1 calc R U . . .
O7 O 0.0865(2) 0.4895(8) 0.5410(5) 0.053(3) Uani 1 1 d . . . . .
C61 C 0.0933(3) 0.5109(11) 0.6086(7) 0.0491(15) Uani 1 1 d . . . . .
H61A H 0.111014 0.562652 0.614368 0.059 Uiso 1 1 calc R U . . .
H61B H 0.100523 0.448581 0.632307 0.059 Uiso 1 1 calc R U . . .
C62 C 0.0608(3) 0.5503(11) 0.6338(7) 0.0491(15) Uani 1 1 d . . . . .
H62A H 0.058195 0.528920 0.679454 0.059 Uiso 1 1 calc R U . . .
H62B H 0.059547 0.625212 0.631047 0.059 Uiso 1 1 calc R U . . .
C63 C 0.0349(3) 0.5007(11) 0.5877(7) 0.0491(15) Uani 1 1 d . . . . .
H63A H 0.031319 0.428912 0.599687 0.059 Uiso 1 1 calc R U . . .
H63B H 0.013401 0.537379 0.587654 0.059 Uiso 1 1 calc R U . . .
C64 C 0.0494(3) 0.5086(11) 0.5252(7) 0.0491(15) Uani 1 1 d . . . . .
H64A H 0.045699 0.576911 0.506092 0.059 Uiso 1 1 calc R U . . .
H64B H 0.039963 0.457032 0.494415 0.059 Uiso 1 1 calc R U . . .
O8 O 0.0904(2) 0.6192(6) 0.3894(4) 0.0414(19) Uani 1 1 d . . . . .
C65 C 0.1020(4) 0.7169(12) 0.3660(13) 0.086(4) Uani 1 1 d . . . . .
H65A H 0.119289 0.706836 0.334127 0.103 Uiso 1 1 calc R U . . .
H65B H 0.111594 0.757905 0.402835 0.103 Uiso 1 1 calc R U . . .
C66 C 0.0727(4) 0.7689(13) 0.3347(13) 0.086(4) Uani 1 1 d . . . . .
H66A H 0.078987 0.808859 0.296386 0.103 Uiso 1 1 calc R U . . .
H66B H 0.062172 0.814505 0.365839 0.103 Uiso 1 1 calc R U . . .
C67 C 0.0500(4) 0.6825(12) 0.3145(13) 0.086(4) Uani 1 1 d . . . . .
H67A H 0.026433 0.704771 0.309692 0.103 Uiso 1 1 calc R U . . .
H67B H 0.056356 0.651368 0.273054 0.103 Uiso 1 1 calc R U . . .
C68 C 0.0556(4) 0.6111(13) 0.3706(13) 0.086(4) Uani 1 1 d . . . . .
H68A H 0.041897 0.630821 0.407202 0.103 Uiso 1 1 calc R U . . .
H68B H 0.049839 0.540779 0.357353 0.103 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sr1 O4 2.507(8) . ?
Sr1 O2 2.518(8) . ?
Sr1 O3 2.529(15) . ?
Sr1 O1 2.532(8) . ?
Sr1 Sn2 3.4550(11) . ?
Sr1 Sn1 3.4600(11) . ?
Sn1 Si2 2.591(3) . ?
Sn1 Si3 2.593(3) . ?
Sn1 Si1 2.599(4) . ?
Si1 C2 1.857(15) . ?
Si1 C1 1.888(14) . ?
Si1 C3 1.970(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si2 C5 1.871(16) . ?
Si2 C6 1.887(16) . ?
Si2 C4 1.912(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Si3 C9 1.871(17) . ?
Si3 C8 1.878(18) . ?
Si3 C7 1.890(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Sn2 Si5 2.582(4) . ?
Sn2 Si4 2.582(3) . ?
Sn2 Si6 2.596(3) . ?
Si4 C11 1.855(18) . ?
Si4 C10 1.886(14) . ?
Si4 C12 1.91(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si5 C15 1.89(2) . ?
Si5 C13 1.901(15) . ?
Si5 C14 1.912(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Si6 C18 1.88(2) . ?
Si6 C16 1.887(13) . ?
Si6 C17 1.888(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C19 1.45(2) . ?
O1 C22 1.47(2) . ?
C19 C20 1.48(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.51(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.38(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O2 C26 1.455(17) . ?
O2 C23 1.481(16) . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.47(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.50(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O3 C30 1.28(3) . ?
O3 C27 1.50(4) . ?
C27 C28 1.44(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.36(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.37(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O4 C34 1.36(2) . ?
O4 C31 1.519(19) . ?
C31 C32 1.52(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.51(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.57(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Sr2 O7 2.507(8) . ?
Sr2 O5 2.509(8) . ?
Sr2 O6 2.527(7) . ?
Sr2 O8 2.544(8) . ?
Sr2 Sn4 3.4582(10) . ?
Sr2 Sn3 3.4585(10) . ?
Sn3 Si7 2.587(3) . ?
Sn3 Si9 2.598(3) . ?
Sn3 Si8 2.605(3) . ?
Si7 C35 1.872(15) . ?
Si7 C37 1.877(15) . ?
Si7 C36 1.885(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Si8 C38 1.870(13) . ?
Si8 C40 1.887(12) . ?
Si8 C39 1.892(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si9 C41 1.877(15) . ?
Si9 C43 1.884(14) . ?
Si9 C42 1.901(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Sn4 Si12 2.593(3) . ?
Sn4 Si11 2.596(3) . ?
Sn4 Si10 2.603(3) . ?
Si10 C44 1.868(14) . ?
Si10 C46 1.869(15) . ?
Si10 C45 1.879(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Si11 C48 1.876(18) . ?
Si11 C47 1.892(17) . ?
Si11 C49 1.902(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Si12 C51 1.876(16) . ?
Si12 C50 1.885(12) . ?
Si12 C52 1.917(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O5 C53 1.418(16) . ?
O5 C56 1.469(16) . ?
C53 C54 1.508(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.49(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.47(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O6 C57 1.428(13) . ?
O6 C60 1.443(14) . ?
C57 C58 1.497(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.46(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.537(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O7 C61 1.427(17) . ?
O7 C64 1.527(17) . ?
C61 C62 1.521(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.51(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.442(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O8 C68 1.434(17) . ?
O8 C65 1.460(19) . ?
C65 C66 1.48(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.51(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.49(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
O4 Sr1 O2 173.2(3) . . ?
O4 Sr1 O3 82.9(6) . . ?
O2 Sr1 O3 92.6(6) . . ?
O4 Sr1 O1 89.0(3) . . ?
O2 Sr1 O1 95.9(3) . . ?
O3 Sr1 O1 170.4(5) . . ?
O4 Sr1 Sn2 86.8(2) . . ?
O2 Sr1 Sn2 88.5(2) . . ?
O3 Sr1 Sn2 94.9(5) . . ?
O1 Sr1 Sn2 89.69(19) . . ?
O4 Sr1 Sn1 93.5(2) . . ?
O2 Sr1 Sn1 91.2(2) . . ?
O3 Sr1 Sn1 84.5(5) . . ?
O1 Sr1 Sn1 90.94(19) . . ?
Sn2 Sr1 Sn1 179.33(4) . . ?
Si2 Sn1 Si3 96.54(12) . . ?
Si2 Sn1 Si1 97.47(13) . . ?
Si3 Sn1 Si1 101.03(12) . . ?
Si2 Sn1 Sr1 124.13(8) . . ?
Si3 Sn1 Sr1 115.62(9) . . ?
Si1 Sn1 Sr1 117.60(10) . . ?
C2 Si1 C1 105.0(6) . . ?
C2 Si1 C3 105.7(6) . . ?
C1 Si1 C3 103.7(6) . . ?
C2 Si1 Sn1 115.9(4) . . ?
C1 Si1 Sn1 115.6(4) . . ?
C3 Si1 Sn1 109.8(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 Si2 C6 105.8(9) . . ?
C5 Si2 C4 105.1(8) . . ?
C6 Si2 C4 105.1(7) . . ?
C5 Si2 Sn1 112.3(6) . . ?
C6 Si2 Sn1 111.2(6) . . ?
C4 Si2 Sn1 116.4(5) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 Si3 C8 106.2(10) . . ?
C9 Si3 C7 106.6(8) . . ?
C8 Si3 C7 105.8(8) . . ?
C9 Si3 Sn1 111.1(5) . . ?
C8 Si3 Sn1 111.7(7) . . ?
C7 Si3 Sn1 114.9(5) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 Sn2 Si4 98.34(12) . . ?
Si5 Sn2 Si6 100.38(13) . . ?
Si4 Sn2 Si6 96.80(12) . . ?
Si5 Sn2 Sr1 116.57(10) . . ?
Si4 Sn2 Sr1 117.29(8) . . ?
Si6 Sn2 Sr1 122.94(9) . . ?
C11 Si4 C10 108.0(8) . . ?
C11 Si4 C12 103.4(11) . . ?
C10 Si4 C12 105.6(9) . . ?
C11 Si4 Sn2 112.0(6) . . ?
C10 Si4 Sn2 114.5(5) . . ?
C12 Si4 Sn2 112.5(7) . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 Si5 C13 105.7(9) . . ?
C15 Si5 C14 106.8(13) . . ?
C13 Si5 C14 107.8(10) . . ?
C15 Si5 Sn2 114.9(7) . . ?
C13 Si5 Sn2 111.9(5) . . ?
C14 Si5 Sn2 109.3(8) . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 Si6 C16 106.0(8) . . ?
C18 Si6 C17 107.2(11) . . ?
C16 Si6 C17 105.2(8) . . ?
C18 Si6 Sn2 109.0(7) . . ?
C16 Si6 Sn2 112.4(5) . . ?
C17 Si6 Sn2 116.5(6) . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O1 C22 107.4(12) . . ?
C19 O1 Sr1 127.4(9) . . ?
C22 O1 Sr1 125.2(9) . . ?
O1 C19 C20 104.4(15) . . ?
O1 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
O1 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 C21 106.5(16) . . ?
C19 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C22 C21 C20 105.3(16) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 O1 110.5(16) . . ?
C21 C22 H22A 109.6 . . ?
O1 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
O1 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C26 O2 C23 108.6(11) . . ?
C26 O2 Sr1 124.7(8) . . ?
C23 O2 Sr1 126.7(8) . . ?
O2 C23 C24 104.3(12) . . ?
O2 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
O2 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 103.7(13) . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C24 C25 C26 104.9(14) . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
O2 C26 C25 105.6(13) . . ?
O2 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
O2 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C30 O3 C27 101.6(19) . . ?
C30 O3 Sr1 131.6(18) . . ?
C27 O3 Sr1 125.8(17) . . ?
C28 C27 O3 104(3) . . ?
C28 C27 H27A 111.0 . . ?
O3 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
O3 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C29 C28 C27 111(3) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 102(3) . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
C30 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
O3 C30 C29 121(3) . . ?
O3 C30 H30A 107.0 . . ?
C29 C30 H30A 107.0 . . ?
O3 C30 H30B 107.0 . . ?
C29 C30 H30B 107.0 . . ?
H30A C30 H30B 106.8 . . ?
C34 O4 C31 110.0(12) . . ?
C34 O4 Sr1 124.2(9) . . ?
C31 O4 Sr1 125.0(10) . . ?
C32 C31 O4 102.0(15) . . ?
C32 C31 H31A 111.4 . . ?
O4 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
O4 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
C33 C32 C31 101.6(14) . . ?
C33 C32 H32A 111.5 . . ?
C31 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C32 C33 C34 97.3(16) . . ?
C32 C33 H33A 112.3 . . ?
C34 C33 H33A 112.3 . . ?
C32 C33 H33B 112.3 . . ?
C34 C33 H33B 112.3 . . ?
H33A C33 H33B 109.9 . . ?
O4 C34 C33 104.8(14) . . ?
O4 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O4 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
O7 Sr2 O5 179.1(4) . . ?
O7 Sr2 O6 85.9(3) . . ?
O5 Sr2 O6 94.9(3) . . ?
O7 Sr2 O8 89.6(4) . . ?
O5 Sr2 O8 89.6(3) . . ?
O6 Sr2 O8 175.4(3) . . ?
O7 Sr2 Sn4 91.9(2) . . ?
O5 Sr2 Sn4 88.4(2) . . ?
O6 Sr2 Sn4 88.73(17) . . ?
O8 Sr2 Sn4 90.40(19) . . ?
O7 Sr2 Sn3 90.4(2) . . ?
O5 Sr2 Sn3 89.3(2) . . ?
O6 Sr2 Sn3 91.74(17) . . ?
O8 Sr2 Sn3 89.31(19) . . ?
Sn4 Sr2 Sn3 177.69(3) . . ?
Si7 Sn3 Si9 99.44(10) . . ?
Si7 Sn3 Si8 98.50(11) . . ?
Si9 Sn3 Si8 102.90(10) . . ?
Si7 Sn3 Sr2 122.16(7) . . ?
Si9 Sn3 Sr2 119.67(8) . . ?
Si8 Sn3 Sr2 110.72(7) . . ?
C35 Si7 C37 105.9(7) . . ?
C35 Si7 C36 107.2(8) . . ?
C37 Si7 C36 103.6(8) . . ?
C35 Si7 Sn3 110.0(6) . . ?
C37 Si7 Sn3 113.4(5) . . ?
C36 Si7 Sn3 116.1(5) . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si7 C36 H36A 109.5 . . ?
Si7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C37 H37A 109.5 . . ?
Si7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 Si8 C40 105.2(7) . . ?
C38 Si8 C39 105.7(7) . . ?
C40 Si8 C39 106.4(7) . . ?
C38 Si8 Sn3 111.6(5) . . ?
C40 Si8 Sn3 116.4(5) . . ?
C39 Si8 Sn3 110.8(4) . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si8 C39 H39A 109.5 . . ?
Si8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si8 C40 H40A 109.5 . . ?
Si8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 Si9 C43 104.3(10) . . ?
C41 Si9 C42 105.7(9) . . ?
C43 Si9 C42 105.0(8) . . ?
C41 Si9 Sn3 112.2(5) . . ?
C43 Si9 Sn3 111.8(5) . . ?
C42 Si9 Sn3 116.8(5) . . ?
Si9 C41 H41A 109.5 . . ?
Si9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si9 C42 H42A 109.5 . . ?
Si9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43A 109.5 . . ?
Si9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si12 Sn4 Si11 99.98(11) . . ?
Si12 Sn4 Si10 97.35(10) . . ?
Si11 Sn4 Si10 99.48(10) . . ?
Si12 Sn4 Sr2 120.55(8) . . ?
Si11 Sn4 Sr2 124.64(9) . . ?
Si10 Sn4 Sr2 109.84(7) . . ?
C44 Si10 C46 105.3(7) . . ?
C44 Si10 C45 104.9(8) . . ?
C46 Si10 C45 105.9(8) . . ?
C44 Si10 Sn4 112.7(4) . . ?
C46 Si10 Sn4 116.1(5) . . ?
C45 Si10 Sn4 111.0(5) . . ?
Si10 C44 H44A 109.5 . . ?
Si10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si10 C45 H45A 109.5 . . ?
Si10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si10 C46 H46A 109.5 . . ?
Si10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 Si11 C47 106.3(11) . . ?
C48 Si11 C49 106.2(10) . . ?
C47 Si11 C49 103.9(10) . . ?
C48 Si11 Sn4 111.3(6) . . ?
C47 Si11 Sn4 115.5(7) . . ?
C49 Si11 Sn4 112.9(6) . . ?
Si11 C47 H47A 109.5 . . ?
Si11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si11 C48 H48A 109.5 . . ?
Si11 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si11 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si11 C49 H49A 109.5 . . ?
Si11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 Si12 C50 106.2(7) . . ?
C51 Si12 C52 105.7(9) . . ?
C50 Si12 C52 106.1(6) . . ?
C51 Si12 Sn4 112.1(5) . . ?
C50 Si12 Sn4 111.6(4) . . ?
C52 Si12 Sn4 114.6(5) . . ?
Si12 C50 H50A 109.5 . . ?
Si12 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si12 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si12 C51 H51A 109.5 . . ?
Si12 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si12 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si12 C52 H52A 109.5 . . ?
Si12 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si12 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O5 C56 109.5(9) . . ?
C53 O5 Sr2 125.1(7) . . ?
C56 O5 Sr2 125.3(7) . . ?
O5 C53 C54 105.2(12) . . ?
O5 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O5 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 102.0(12) . . ?
C55 C54 H54A 111.4 . . ?
C53 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 104.8(12) . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
O5 C56 C55 104.8(11) . . ?
O5 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
O5 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
C57 O6 C60 109.1(9) . . ?
C57 O6 Sr2 124.3(7) . . ?
C60 O6 Sr2 126.6(7) . . ?
O6 C57 C58 105.2(11) . . ?
O6 C57 H57A 110.7 . . ?
C58 C57 H57A 110.7 . . ?
O6 C57 H57B 110.7 . . ?
C58 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 102.9(12) . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C58 C59 C60 102.5(10) . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
C60 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
O6 C60 C59 105.0(10) . . ?
O6 C60 H60A 110.8 . . ?
C59 C60 H60A 110.8 . . ?
O6 C60 H60B 110.8 . . ?
C59 C60 H60B 110.8 . . ?
H60A C60 H60B 108.8 . . ?
C61 O7 C64 107.7(9) . . ?
C61 O7 Sr2 127.8(8) . . ?
C64 O7 Sr2 120.4(8) . . ?
O7 C61 C62 106.0(11) . . ?
O7 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O7 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 102.4(11) . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C61 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 103.0(12) . . ?
C64 C63 H63A 111.2 . . ?
C62 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C63 C64 O7 103.8(11) . . ?
C63 C64 H64A 111.0 . . ?
O7 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
O7 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C68 O8 C65 107.5(11) . . ?
C68 O8 Sr2 127.5(8) . . ?
C65 O8 Sr2 125.0(7) . . ?
O8 C65 C66 106.9(13) . . ?
O8 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O8 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
C65 C66 C67 103.1(13) . . ?
C65 C66 H66A 111.1 . . ?
C67 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
C67 C66 H66B 111.1 . . ?
H66A C66 H66B 109.1 . . ?
C68 C67 C66 101.4(16) . . ?
C68 C67 H67A 111.5 . . ?
C66 C67 H67A 111.5 . . ?
C68 C67 H67B 111.5 . . ?
C66 C67 H67B 111.5 . . ?
H67A C67 H67B 109.3 . . ?
O8 C68 C67 105.4(15) . . ?
O8 C68 H68A 110.7 . . ?
C67 C68 H68A 110.7 . . ?
O8 C68 H68B 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?

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
C22 O1 C19 C20 -17(2) . . . . ?
Sr1 O1 C19 C20 164.7(12) . . . . ?
O1 C19 C20 C21 24(2) . . . . ?
C19 C20 C21 C22 -23(3) . . . . ?
C20 C21 C22 O1 12(3) . . . . ?
C19 O1 C22 C21 3(2) . . . . ?
Sr1 O1 C22 C21 -178.8(14) . . . . ?
C26 O2 C23 C24 -16.3(17) . . . . ?
Sr1 O2 C23 C24 160.7(9) . . . . ?
O2 C23 C24 C25 32.2(16) . . . . ?
C23 C24 C25 C26 -36.0(18) . . . . ?
C23 O2 C26 C25 -6(2) . . . . ?
Sr1 O2 C26 C25 177.3(11) . . . . ?
C24 C25 C26 O2 26(2) . . . . ?
C30 O3 C27 C28 -5(3) . . . . ?
Sr1 O3 C27 C28 165(2) . . . . ?
O3 C27 C28 C29 5(4) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C27 O3 C30 C29 5(4) . . . . ?
Sr1 O3 C30 C29 -164(2) . . . . ?
C28 C29 C30 O3 -2(5) . . . . ?
C34 O4 C31 C32 8.6(18) . . . . ?
Sr1 O4 C31 C32 -161.3(9) . . . . ?
O4 C31 C32 C33 -36.1(17) . . . . ?
C31 C32 C33 C34 47.2(18) . . . . ?
C31 O4 C34 C33 22(2) . . . . ?
Sr1 O4 C34 C33 -168.4(13) . . . . ?
C32 C33 C34 O4 -43(2) . . . . ?
C56 O5 C53 C54 17.2(16) . . . . ?
Sr2 O5 C53 C54 -163.2(9) . . . . ?
O5 C53 C54 C55 -33.1(16) . . . . ?
C53 C54 C55 C56 36.7(17) . . . . ?
C53 O5 C56 C55 5.8(16) . . . . ?
Sr2 O5 C56 C55 -173.8(9) . . . . ?
C54 C55 C56 O5 -26.9(17) . . . . ?
C60 O6 C57 C58 -18.8(14) . . . . ?
Sr2 O6 C57 C58 160.0(8) . . . . ?
O6 C57 C58 C59 36.2(14) . . . . ?
C57 C58 C59 C60 -38.2(14) . . . . ?
C57 O6 C60 C59 -5.1(13) . . . . ?
Sr2 O6 C60 C59 176.1(7) . . . . ?
C58 C59 C60 O6 27.4(14) . . . . ?
C64 O7 C61 C62 -3.8(14) . . . . ?
Sr2 O7 C61 C62 153.3(9) . . . . ?
O7 C61 C62 C63 26.7(14) . . . . ?
C61 C62 C63 C64 -40.5(14) . . . . ?
C62 C63 C64 O7 38.2(14) . . . . ?
C61 O7 C64 C63 -21.9(15) . . . . ?
Sr2 O7 C64 C63 179.0(8) . . . . ?
C68 O8 C65 C66 2(2) . . . . ?
Sr2 O8 C65 C66 -178.0(14) . . . . ?
O8 C65 C66 C67 -25(3) . . . . ?
C65 C66 C67 C68 38(3) . . . . ?
C65 O8 C68 C67 22(2) . . . . ?
Sr2 O8 C68 C67 -157.6(12) . . . . ?
C66 C67 C68 O8 -37(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PC0507
_database_code_depnum_ccdc_archive 'CCDC 2051215'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 mai 2020                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C116 H148 Ba2 O11 Sn4'
_chemical_formula_sum            'C116 H148 Ba2 O11 Sn4'
_chemical_formula_weight         2467.78
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_space_group_IT_number           29
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'

_cell_length_a                   17.2099(9)
_cell_length_b                   35.155(2)
_cell_length_c                   18.6605(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11289.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9608
_cell_measurement_theta_min      2.2584
_cell_measurement_theta_max      27.5447
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0212183
_diffrn_orient_matrix_UB_21      -0.0214943
_diffrn_orient_matrix_UB_31      -0.0496395
_diffrn_orient_matrix_UB_12      0.0174811
_diffrn_orient_matrix_UB_22      -0.0433343
_diffrn_orient_matrix_UB_32      0.0262364
_diffrn_orient_matrix_UB_13      -0.0248021
_diffrn_orient_matrix_UB_23      -0.0130125
_diffrn_orient_matrix_UB_33      -0.0049671


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4976
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.879

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0539
_diffrn_reflns_av_uneti/neti     0.0532
_diffrn_reflns_number            71461
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             20964
_reflns_number_gt                18131
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.851

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+76.0753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20964
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     1037
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_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)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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_
_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 . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


