# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_PC05078
_database_code_depnum_ccdc_archive 'CCDC 2060120'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

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


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H78 Ge2 O3 Si6 Yb'
_chemical_formula_sum            'C30 H78 Ge2 O3 Si6 Yb'
_chemical_formula_weight         973.68
_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 n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   18.943(3)
_cell_length_b                   15.0354(17)
_cell_length_c                   17.129(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4878.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.8061
_cell_measurement_theta_max      27.5049
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0406018
_diffrn_orient_matrix_UB_21      -0.0129965
_diffrn_orient_matrix_UB_31      0.0510504
_diffrn_orient_matrix_UB_12      0.0419516
_diffrn_orient_matrix_UB_22      -0.0317715
_diffrn_orient_matrix_UB_32      0.0252769
_diffrn_orient_matrix_UB_13      0.0175852
_diffrn_orient_matrix_UB_23      0.0430703
_diffrn_orient_matrix_UB_33      0.0249509


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2000
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.297
_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  0.282
_exptl_absorpt_correction_T_max  0.384

#------------------------------------------------------------------------------#
#                               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  0.0457
_diffrn_reflns_av_uneti/neti     0.0388
_diffrn_reflns_number            48766
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11236
_reflns_number_gt                10170
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.998

_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)+(0.0140P)²+3.6204P] 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         11236
_refine_ls_number_parameters     510
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.301(8)

#------------------------------------------------------------------------------#
#               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'
Ge Ge 0.1547 1.8001 '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'
Yb Yb -0.3850 5.5486 '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
Ge1 Ge 0.32553(3) 0.28935(3) 0.4419(2) 0.02183(11) Uani 1 1 d . . . . .
Ge2 Ge 0.38332(3) 0.64177(3) 0.4608(2) 0.02447(12) Uani 1 1 d . . . . .
O1 O 0.2061(2) 0.5156(3) 0.3871(3) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.3209(2) 0.4553(3) 0.6231(3) 0.0338(9) Uani 1 1 d . . . . .
O3 O 0.1757(2) 0.4875(3) 0.5563(3) 0.0364(10) Uani 1 1 d . . . . .
Si1 Si 0.23780(8) 0.17560(9) 0.4471(2) 0.0294(3) Uani 1 1 d . . . . .
Si2 Si 0.36018(10) 0.29513(12) 0.3085(2) 0.0363(4) Uani 1 1 d . . . . .
Si3 Si 0.42454(8) 0.21264(9) 0.4958(2) 0.0301(3) Uani 1 1 d . . . . .
Si4 Si 0.35605(9) 0.77734(10) 0.5272(2) 0.0384(4) Uani 1 1 d . . . . .
Si5 Si 0.40637(11) 0.69649(12) 0.3326(2) 0.0444(5) Uani 1 1 d . . . . .
Si6 Si 0.50059(8) 0.61355(9) 0.5057(2) 0.0315(4) Uani 1 1 d . . . . .
Yb1 Yb 0.28895(2) 0.47854(2) 0.4888(2) 0.02125(5) Uani 1 1 d . . . . .
C1 C 0.2687(4) 0.0607(4) 0.4186(5) 0.0497(19) Uani 1 1 d . . . . .
H1A H 0.228813 0.019303 0.420694 0.074 Uiso 1 1 calc R U . . .
H1B H 0.305494 0.041038 0.454952 0.074 Uiso 1 1 calc R U . . .
H1C H 0.287843 0.062250 0.365503 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2013(4) 0.1640(5) 0.5490(5) 0.0456(17) Uani 1 1 d . . . . .
H2A H 0.182727 0.221470 0.566471 0.068 Uiso 1 1 calc R U . . .
H2B H 0.238910 0.144636 0.584357 0.068 Uiso 1 1 calc R U . . .
H2C H 0.163228 0.119836 0.549001 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1611(3) 0.2027(4) 0.3819(5) 0.0434(16) Uani 1 1 d . . . . .
H3A H 0.177718 0.208844 0.327978 0.065 Uiso 1 1 calc R U . . .
H3B H 0.139490 0.258630 0.398913 0.065 Uiso 1 1 calc R U . . .
H3C H 0.126183 0.154761 0.384785 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3027(4) 0.3733(5) 0.2508(5) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.319832 0.376577 0.196915 0.082 Uiso 1 1 calc R U . . .
H4B H 0.304342 0.432670 0.274447 0.082 Uiso 1 1 calc R U . . .
H4C H 0.253936 0.351506 0.251083 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4537(4) 0.3376(5) 0.3003(5) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.485433 0.298191 0.329393 0.087 Uiso 1 1 calc R U . . .
H5B H 0.456411 0.397799 0.322035 0.087 Uiso 1 1 calc R U . . .
H5C H 0.467805 0.338841 0.245277 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3566(6) 0.1884(5) 0.2521(5) 0.073(3) Uani 1 1 d . . . . .
H6A H 0.307612 0.167975 0.248633 0.109 Uiso 1 1 calc R U . . .
H6B H 0.385152 0.143265 0.278718 0.109 Uiso 1 1 calc R U . . .
H6C H 0.375308 0.198160 0.199418 0.109 Uiso 1 1 calc R U . . .
C7 C 0.4973(3) 0.2915(5) 0.5236(5) 0.0513(18) Uani 1 1 d . . . . .
H7A H 0.534572 0.258769 0.550893 0.077 Uiso 1 1 calc R U . . .
H7B H 0.478374 0.337836 0.557933 0.077 Uiso 1 1 calc R U . . .
H7C H 0.516749 0.318914 0.476374 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4677(3) 0.1266(4) 0.4304(5) 0.0462(17) Uani 1 1 d . . . . .
H8A H 0.484114 0.155205 0.382279 0.069 Uiso 1 1 calc R U . . .
H8B H 0.433356 0.080121 0.417410 0.069 Uiso 1 1 calc R U . . .
H8C H 0.507992 0.099881 0.457600 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4010(4) 0.1501(4) 0.5878(4) 0.0433(16) Uani 1 1 d . . . . .
H9A H 0.444094 0.127039 0.612066 0.065 Uiso 1 1 calc R U . . .
H9B H 0.369576 0.100432 0.574753 0.065 Uiso 1 1 calc R U . . .
H9C H 0.377020 0.190261 0.624189 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3738(5) 0.7702(5) 0.6359(5) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.420999 0.745401 0.644589 0.100 Uiso 1 1 calc R U . . .
H10B H 0.338447 0.731717 0.660402 0.100 Uiso 1 1 calc R U . . .
H10C H 0.371182 0.829823 0.658815 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2601(4) 0.8051(5) 0.5170(6) 0.066(3) Uani 1 1 d . . . . .
H11A H 0.250309 0.861654 0.543371 0.100 Uiso 1 1 calc R U . . .
H11B H 0.231614 0.757896 0.540811 0.100 Uiso 1 1 calc R U . . .
H11C H 0.248047 0.810327 0.461562 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4059(3) 0.8781(3) 0.4922(7) 0.0551(18) Uani 1 1 d . . . . .
H12A H 0.392989 0.890730 0.437887 0.083 Uiso 1 1 calc R U . . .
H12B H 0.456715 0.866711 0.495488 0.083 Uiso 1 1 calc R U . . .
H12C H 0.393818 0.929348 0.524944 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3341(5) 0.7722(5) 0.2953(5) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.343409 0.787429 0.240583 0.098 Uiso 1 1 calc R U . . .
H13B H 0.332970 0.826676 0.326658 0.098 Uiso 1 1 calc R U . . .
H13C H 0.288508 0.741753 0.299192 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4900(4) 0.7641(5) 0.3212(6) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.529681 0.731588 0.344210 0.100 Uiso 1 1 calc R U . . .
H14B H 0.484370 0.821327 0.347824 0.100 Uiso 1 1 calc R U . . .
H14C H 0.499139 0.774341 0.265598 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4140(6) 0.6036(6) 0.2604(5) 0.077(3) Uani 1 1 d . . . . .
H15A H 0.370698 0.567851 0.261461 0.116 Uiso 1 1 calc R U . . .
H15B H 0.454398 0.566014 0.274043 0.116 Uiso 1 1 calc R U . . .
H15C H 0.420740 0.628217 0.207996 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5565(4) 0.7150(4) 0.5286(6) 0.061(2) Uani 1 1 d . . . . .
H16A H 0.602341 0.695888 0.549111 0.091 Uiso 1 1 calc R U . . .
H16B H 0.532367 0.751677 0.567620 0.091 Uiso 1 1 calc R U . . .
H16C H 0.563632 0.749752 0.480841 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5512(4) 0.5438(4) 0.4348(5) 0.0514(18) Uani 1 1 d . . . . .
H17A H 0.556153 0.575947 0.385381 0.077 Uiso 1 1 calc R U . . .
H17B H 0.525834 0.487883 0.425746 0.077 Uiso 1 1 calc R U . . .
H17C H 0.598059 0.530847 0.456191 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4994(4) 0.5478(5) 0.5995(4) 0.0467(17) Uani 1 1 d . . . . .
H18A H 0.471405 0.493607 0.592145 0.070 Uiso 1 1 calc R U . . .
H18B H 0.478316 0.583895 0.641029 0.070 Uiso 1 1 calc R U . . .
H18C H 0.547774 0.531740 0.613958 0.070 Uiso 1 1 calc R U . . .
C19A C 0.1509(11) 0.4480(10) 0.3720(8) 0.034(8) Uani 0.285(13) 1 d D U P A 1
H19A H 0.117316 0.443690 0.416124 0.041 Uiso 0.285(13) 1 calc R U P A 1
H19B H 0.171870 0.388694 0.362152 0.041 Uiso 0.285(13) 1 calc R U P A 1
C20A C 0.1144(9) 0.4857(9) 0.2972(8) 0.062(9) Uani 0.285(13) 1 d D U P A 1
H20A H 0.117106 0.441887 0.254152 0.074 Uiso 0.285(13) 1 calc R U P A 1
H20B H 0.063998 0.498445 0.307867 0.074 Uiso 0.285(13) 1 calc R U P A 1
C21A C 0.1501(9) 0.5648(9) 0.2762(7) 0.047(7) Uani 0.285(13) 1 d D U P A 1
H21A H 0.115659 0.611959 0.262757 0.056 Uiso 0.285(13) 1 calc R U P A 1
H21B H 0.180735 0.554162 0.230334 0.056 Uiso 0.285(13) 1 calc R U P A 1
C22A C 0.1943(9) 0.5929(10) 0.3461(8) 0.026(6) Uani 0.285(13) 1 d D U P A 1
H22A H 0.239407 0.619677 0.328958 0.031 Uiso 0.285(13) 1 calc R U P A 1
H22B H 0.168452 0.636612 0.378565 0.031 Uiso 0.285(13) 1 calc R U P A 1
C19B C 0.1466(9) 0.4730(9) 0.3550(7) 0.028(5) Uani 0.365(12) 1 d D U P A 2
H19C H 0.105376 0.478310 0.390194 0.034 Uiso 0.365(12) 1 calc R U P A 2
H19D H 0.156289 0.409205 0.345491 0.034 Uiso 0.365(12) 1 calc R U P A 2
C20B C 0.1332(9) 0.5232(8) 0.2765(7) 0.053(6) Uani 0.365(12) 1 d D U P A 2
H20C H 0.148754 0.486307 0.231818 0.064 Uiso 0.365(12) 1 calc R U P A 2
H20D H 0.082253 0.536123 0.270269 0.064 Uiso 0.365(12) 1 calc R U P A 2
C21B C 0.1722(8) 0.6034(8) 0.2789(6) 0.047(5) Uani 0.365(12) 1 d D U P A 2
H21C H 0.142872 0.653526 0.259950 0.056 Uiso 0.365(12) 1 calc R U P A 2
H21D H 0.214537 0.598808 0.245251 0.056 Uiso 0.365(12) 1 calc R U P A 2
C22B C 0.1937(9) 0.6188(9) 0.3633(6) 0.038(5) Uani 0.365(12) 1 d D U P A 2
H22C H 0.155598 0.646793 0.394301 0.046 Uiso 0.365(12) 1 calc R U P A 2
H22D H 0.237464 0.654415 0.367717 0.046 Uiso 0.365(12) 1 calc R U P A 2
C19C C 0.1545(10) 0.4503(9) 0.3556(15) 0.064(12) Uani 0.350(12) 1 d D U P A 3
H19E H 0.130391 0.416866 0.397583 0.077 Uiso 0.350(12) 1 calc R U P A 3
H19F H 0.176803 0.408223 0.318612 0.077 Uiso 0.350(12) 1 calc R U P A 3
C20C C 0.1035(7) 0.5164(8) 0.3133(11) 0.053(6) Uani 0.350(12) 1 d D U P A 3
H20E H 0.094226 0.496053 0.259331 0.064 Uiso 0.350(12) 1 calc R U P A 3
H20F H 0.057952 0.519789 0.341524 0.064 Uiso 0.350(12) 1 calc R U P A 3
C21C C 0.1365(6) 0.6008(8) 0.3124(12) 0.068(7) Uani 0.350(12) 1 d D U P A 3
H21E H 0.114294 0.640599 0.351320 0.082 Uiso 0.350(12) 1 calc R U P A 3
H21F H 0.131804 0.628381 0.260139 0.082 Uiso 0.350(12) 1 calc R U P A 3
C22C C 0.2140(6) 0.5864(10) 0.3320(12) 0.040(6) Uani 0.350(12) 1 d D U P A 3
H22E H 0.241755 0.568079 0.285819 0.048 Uiso 0.350(12) 1 calc R U P A 3
H22F H 0.235581 0.639876 0.355919 0.048 Uiso 0.350(12) 1 calc R U P A 3
C23A C 0.3230(6) 0.5308(6) 0.6765(5) 0.043(3) Uani 0.783(16) 1 d D U P B 1
H23A H 0.274691 0.551925 0.688411 0.052 Uiso 0.783(16) 1 calc R U P B 1
H23B H 0.350314 0.580544 0.653651 0.052 Uiso 0.783(16) 1 calc R U P B 1
C24A C 0.3581(5) 0.4968(5) 0.7483(5) 0.043(2) Uani 0.783(16) 1 d D U P B 1
H24A H 0.341309 0.528786 0.795278 0.052 Uiso 0.783(16) 1 calc R U P B 1
H24B H 0.410051 0.502719 0.744655 0.052 Uiso 0.783(16) 1 calc R U P B 1
C25A C 0.3360(6) 0.3992(5) 0.7503(5) 0.050(3) Uani 0.783(16) 1 d D U P B 1
H25A H 0.368097 0.363039 0.783131 0.060 Uiso 0.783(16) 1 calc R U P B 1
H25B H 0.286837 0.391844 0.768795 0.060 Uiso 0.783(16) 1 calc R U P B 1
C26A C 0.3434(7) 0.3771(6) 0.6649(5) 0.041(3) Uani 0.783(16) 1 d D U P B 1
H26A H 0.393066 0.362574 0.652162 0.050 Uiso 0.783(16) 1 calc R U P B 1
H26B H 0.313391 0.325512 0.651131 0.050 Uiso 0.783(16) 1 calc R U P B 1
C23B C 0.3028(13) 0.5139(10) 0.6863(9) 0.021(7) Uani 0.217(16) 1 d D U P B 2
H23C H 0.252030 0.529378 0.683991 0.026 Uiso 0.217(16) 1 calc R U P B 2
H23D H 0.330645 0.569526 0.682873 0.026 Uiso 0.217(16) 1 calc R U P B 2
C24B C 0.3189(11) 0.4665(10) 0.7604(7) 0.077(14) Uani 0.217(16) 1 d D U P B 2
H24C H 0.275441 0.442542 0.784622 0.093 Uiso 0.217(16) 1 calc R U P B 2
H24D H 0.342857 0.506232 0.798108 0.093 Uiso 0.217(16) 1 calc R U P B 2
C25B C 0.3678(9) 0.3915(10) 0.7341(9) 0.043(9) Uani 0.217(16) 1 d D U P B 2
H25C H 0.416302 0.413185 0.723861 0.051 Uiso 0.217(16) 1 calc R U P B 2
H25D H 0.369398 0.342415 0.772555 0.051 Uiso 0.217(16) 1 calc R U P B 2
C26B C 0.3307(15) 0.3645(11) 0.6600(9) 0.027(10) Uani 0.217(16) 1 d D U P B 2
H26C H 0.284898 0.335122 0.670777 0.032 Uiso 0.217(16) 1 calc R U P B 2
H26D H 0.360315 0.325042 0.627353 0.032 Uiso 0.217(16) 1 calc R U P B 2
C27 C 0.1481(4) 0.4172(5) 0.6045(5) 0.0514(19) Uani 1 1 d . . . . .
H27A H 0.186331 0.388628 0.634848 0.062 Uiso 1 1 calc R U . . .
H27B H 0.124515 0.371433 0.572140 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0964(4) 0.4611(5) 0.6575(5) 0.0525(19) Uani 1 1 d . . . . .
H28A H 0.120277 0.486641 0.703797 0.063 Uiso 1 1 calc R U . . .
H28B H 0.059804 0.418601 0.675130 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0650(4) 0.5326(4) 0.6077(5) 0.0448(16) Uani 1 1 d . . . . .
H29A H 0.047611 0.582685 0.639944 0.054 Uiso 1 1 calc R U . . .
H29B H 0.025645 0.509302 0.575699 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1261(4) 0.5610(4) 0.5572(4) 0.0409(15) Uani 1 1 d . . . . .
H30A H 0.109663 0.574305 0.503638 0.049 Uiso 1 1 calc R U . . .
H30B H 0.148701 0.614922 0.578975 0.049 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
Ge1 Si2 2.3801(18) . ?
Ge1 Si1 2.3863(16) . ?
Ge1 Si3 2.3874(16) . ?
Ge1 Yb1 3.0356(6) . ?
Ge2 Si5 2.3862(19) . ?
Ge2 Si6 2.3885(16) . ?
Ge2 Si4 2.3905(17) . ?
Ge2 Yb1 3.0738(6) . ?
O1 C22A 1.377(15) . ?
O1 C19B 1.408(14) . ?
O1 C22C 1.431(16) . ?
O1 C19A 1.481(17) . ?
O1 C19C 1.486(17) . ?
O1 C22B 1.621(14) . ?
O1 Yb1 2.409(4) . ?
O2 C23B 1.438(17) . ?
O2 C26A 1.442(9) . ?
O2 C23A 1.459(9) . ?
O2 C26B 1.517(18) . ?
O2 Yb1 2.404(4) . ?
O3 C27 1.441(7) . ?
O3 C30 1.450(7) . ?
O3 Yb1 2.440(4) . ?
Si1 C3 1.876(7) . ?
Si1 C2 1.885(7) . ?
Si1 C1 1.887(6) . ?
Si2 C6 1.874(7) . ?
Si2 C4 1.883(7) . ?
Si2 C5 1.888(7) . ?
Si3 C7 1.878(7) . ?
Si3 C9 1.888(7) . ?
Si3 C8 1.898(6) . ?
Si4 C11 1.874(7) . ?
Si4 C12 1.883(6) . ?
Si4 C10 1.894(9) . ?
Si5 C15 1.871(8) . ?
Si5 C14 1.892(8) . ?
Si5 C13 1.892(8) . ?
Si6 C17 1.869(7) . ?
Si6 C18 1.886(7) . ?
Si6 C16 1.897(6) . ?
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 . ?
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 . ?
C19A C20A 1.564(12) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.414(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.521(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C19B C20B 1.564(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.414(12) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.521(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C19C C20C 1.564(12) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.414(12) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.521(11) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23A C24A 1.488(10) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.526(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.507(11) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C23B C24B 1.488(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.526(10) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.507(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 C28 1.490(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.496(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 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
Si2 Ge1 Si1 104.70(6) . . ?
Si2 Ge1 Si3 99.93(7) . . ?
Si1 Ge1 Si3 100.75(5) . . ?
Si2 Ge1 Yb1 106.42(5) . . ?
Si1 Ge1 Yb1 120.19(4) . . ?
Si3 Ge1 Yb1 121.99(4) . . ?
Si5 Ge2 Si6 100.79(7) . . ?
Si5 Ge2 Si4 100.57(7) . . ?
Si6 Ge2 Si4 101.51(6) . . ?
Si5 Ge2 Yb1 121.67(5) . . ?
Si6 Ge2 Yb1 110.43(4) . . ?
Si4 Ge2 Yb1 118.75(5) . . ?
C22A O1 C19A 112.1(9) . . ?
C22C O1 C19C 108.7(10) . . ?
C19B O1 C22B 102.8(8) . . ?
C22A O1 Yb1 132.1(6) . . ?
C19B O1 Yb1 134.3(6) . . ?
C22C O1 Yb1 125.5(5) . . ?
C19A O1 Yb1 115.3(6) . . ?
C19C O1 Yb1 122.6(6) . . ?
C22B O1 Yb1 119.8(5) . . ?
C26A O2 C23A 108.3(5) . . ?
C23B O2 C26B 105.5(9) . . ?
C23B O2 Yb1 124.9(6) . . ?
C26A O2 Yb1 131.9(4) . . ?
C23A O2 Yb1 119.7(4) . . ?
C26B O2 Yb1 124.1(6) . . ?
C27 O3 C30 108.4(5) . . ?
C27 O3 Yb1 123.4(4) . . ?
C30 O3 Yb1 128.1(3) . . ?
C3 Si1 C2 106.7(3) . . ?
C3 Si1 C1 106.6(3) . . ?
C2 Si1 C1 105.5(3) . . ?
C3 Si1 Ge1 111.2(2) . . ?
C2 Si1 Ge1 110.9(2) . . ?
C1 Si1 Ge1 115.5(2) . . ?
C6 Si2 C4 104.1(4) . . ?
C6 Si2 C5 106.6(4) . . ?
C4 Si2 C5 107.0(3) . . ?
C6 Si2 Ge1 117.0(3) . . ?
C4 Si2 Ge1 111.5(2) . . ?
C5 Si2 Ge1 110.0(3) . . ?
C7 Si3 C9 106.1(3) . . ?
C7 Si3 C8 105.3(3) . . ?
C9 Si3 C8 104.8(3) . . ?
C7 Si3 Ge1 111.7(2) . . ?
C9 Si3 Ge1 112.2(2) . . ?
C8 Si3 Ge1 116.1(2) . . ?
C11 Si4 C12 106.1(3) . . ?
C11 Si4 C10 106.0(4) . . ?
C12 Si4 C10 105.6(4) . . ?
C11 Si4 Ge2 110.8(3) . . ?
C12 Si4 Ge2 115.2(3) . . ?
C10 Si4 Ge2 112.4(2) . . ?
C15 Si5 C14 105.6(4) . . ?
C15 Si5 C13 106.4(4) . . ?
C14 Si5 C13 104.3(3) . . ?
C15 Si5 Ge2 111.4(3) . . ?
C14 Si5 Ge2 115.7(3) . . ?
C13 Si5 Ge2 112.7(3) . . ?
C17 Si6 C18 105.4(3) . . ?
C17 Si6 C16 107.4(4) . . ?
C18 Si6 C16 104.6(4) . . ?
C17 Si6 Ge2 111.6(3) . . ?
C18 Si6 Ge2 110.8(2) . . ?
C16 Si6 Ge2 116.3(2) . . ?
O2 Yb1 O1 152.75(16) . . ?
O2 Yb1 O3 77.05(15) . . ?
O1 Yb1 O3 75.94(16) . . ?
O2 Yb1 Ge1 93.41(9) . . ?
O1 Yb1 Ge1 100.03(11) . . ?
O3 Yb1 Ge1 112.20(9) . . ?
O2 Yb1 Ge2 96.80(10) . . ?
O1 Yb1 Ge2 94.70(10) . . ?
O3 Yb1 Ge2 122.73(10) . . ?
Ge1 Yb1 Ge2 125.048(17) . . ?
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 . . ?
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 . . ?
O1 C19A C20A 101.9(8) . . ?
O1 C19A H19A 111.4 . . ?
C20A C19A H19A 111.4 . . ?
O1 C19A H19B 111.4 . . ?
C20A C19A H19B 111.4 . . ?
H19A C19A H19B 109.2 . . ?
C21A C20A C19A 107.6(7) . . ?
C21A C20A H20A 110.2 . . ?
C19A C20A H20A 110.2 . . ?
C21A C20A H20B 110.2 . . ?
C19A C20A H20B 110.2 . . ?
H20A C20A H20B 108.5 . . ?
C20A C21A C22A 107.2(7) . . ?
C20A C21A H21A 110.3 . . ?
C22A C21A H21A 110.3 . . ?
C20A C21A H21B 110.3 . . ?
C22A C21A H21B 110.3 . . ?
H21A C21A H21B 108.5 . . ?
O1 C22A C21A 104.9(9) . . ?
O1 C22A H22A 110.8 . . ?
C21A C22A H22A 110.8 . . ?
O1 C22A H22B 110.8 . . ?
C21A C22A H22B 110.8 . . ?
H22A C22A H22B 108.8 . . ?
O1 C19B C20B 104.3(8) . . ?
O1 C19B H19C 110.9 . . ?
C20B C19B H19C 110.9 . . ?
O1 C19B H19D 110.9 . . ?
C20B C19B H19D 110.9 . . ?
H19C C19B H19D 108.9 . . ?
C21B C20B C19B 107.6(7) . . ?
C21B C20B H20C 110.2 . . ?
C19B C20B H20C 110.2 . . ?
C21B C20B H20D 110.2 . . ?
C19B C20B H20D 110.2 . . ?
H20C C20B H20D 108.5 . . ?
C20B C21B C22B 107.2(7) . . ?
C20B C21B H21C 110.3 . . ?
C22B C21B H21C 110.3 . . ?
C20B C21B H21D 110.3 . . ?
C22B C21B H21D 110.3 . . ?
H21C C21B H21D 108.5 . . ?
C21B C22B O1 97.6(8) . . ?
C21B C22B H22C 112.2 . . ?
O1 C22B H22C 112.2 . . ?
C21B C22B H22D 112.2 . . ?
O1 C22B H22D 112.2 . . ?
H22C C22B H22D 109.8 . . ?
O1 C19C C20C 98.9(8) . . ?
O1 C19C H19E 112.0 . . ?
C20C C19C H19E 112.0 . . ?
O1 C19C H19F 112.0 . . ?
C20C C19C H19F 112.0 . . ?
H19E C19C H19F 109.7 . . ?
C21C C20C C19C 107.6(7) . . ?
C21C C20C H20E 110.2 . . ?
C19C C20C H20E 110.2 . . ?
C21C C20C H20F 110.2 . . ?
C19C C20C H20F 110.2 . . ?
H20E C20C H20F 108.5 . . ?
C20C C21C C22C 107.3(7) . . ?
C20C C21C H21E 110.3 . . ?
C22C C21C H21E 110.3 . . ?
C20C C21C H21F 110.3 . . ?
C22C C21C H21F 110.3 . . ?
H21E C21C H21F 108.5 . . ?
O1 C22C C21C 98.7(9) . . ?
O1 C22C H22E 112.0 . . ?
C21C C22C H22E 112.0 . . ?
O1 C22C H22F 112.0 . . ?
C21C C22C H22F 112.0 . . ?
H22E C22C H22F 109.7 . . ?
O2 C23A C24A 105.3(5) . . ?
O2 C23A H23A 110.7 . . ?
C24A C23A H23A 110.7 . . ?
O2 C23A H23B 110.7 . . ?
C24A C23A H23B 110.7 . . ?
H23A C23A H23B 108.8 . . ?
C23A C24A C25A 103.1(6) . . ?
C23A C24A H24A 111.1 . . ?
C25A C24A H24A 111.1 . . ?
C23A C24A H24B 111.1 . . ?
C25A C24A H24B 111.1 . . ?
H24A C24A H24B 109.1 . . ?
C26A C25A C24A 99.5(7) . . ?
C26A C25A H25A 111.9 . . ?
C24A C25A H25A 111.9 . . ?
C26A C25A H25B 111.9 . . ?
C24A C25A H25B 111.9 . . ?
H25A C25A H25B 109.6 . . ?
O2 C26A C25A 106.0(6) . . ?
O2 C26A H26A 110.5 . . ?
C25A C26A H26A 110.5 . . ?
O2 C26A H26B 110.5 . . ?
C25A C26A H26B 110.5 . . ?
H26A C26A H26B 108.7 . . ?
O2 C23B C24B 107.4(8) . . ?
O2 C23B H23C 110.2 . . ?
C24B C23B H23C 110.2 . . ?
O2 C23B H23D 110.2 . . ?
C24B C23B H23D 110.2 . . ?
H23C C23B H23D 108.5 . . ?
C23B C24B C25B 103.1(6) . . ?
C23B C24B H24C 111.1 . . ?
C25B C24B H24C 111.1 . . ?
C23B C24B H24D 111.1 . . ?
C25B C24B H24D 111.1 . . ?
H24C C24B H24D 109.1 . . ?
C26B C25B C24B 99.5(7) . . ?
C26B C25B H25C 111.9 . . ?
C24B C25B H25C 111.9 . . ?
C26B C25B H25D 111.9 . . ?
C24B C25B H25D 111.9 . . ?
H25C C25B H25D 109.6 . . ?
C25B C26B O2 99.5(10) . . ?
C25B C26B H26C 111.9 . . ?
O2 C26B H26C 111.9 . . ?
C25B C26B H26D 111.9 . . ?
O2 C26B H26D 111.9 . . ?
H26C C26B H26D 109.6 . . ?
O3 C27 C28 105.3(5) . . ?
O3 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 103.4(6) . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C29 C28 H28B 111.1 . . ?
H28A C28 H28B 109.0 . . ?
C28 C29 C30 103.0(5) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
O3 C30 C29 106.8(5) . . ?
O3 C30 H30A 110.4 . . ?
C29 C30 H30A 110.4 . . ?
O3 C30 H30B 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 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
C22A O1 C19A C20A 15.3(17) . . . . ?
Yb1 O1 C19A C20A -172.3(8) . . . . ?
O1 C19A C20A C21A 1.3(14) . . . . ?
C19A C20A C21A C22A -15.4(12) . . . . ?
C19A O1 C22A C21A -24.8(17) . . . . ?
Yb1 O1 C22A C21A 164.5(7) . . . . ?
C20A C21A C22A O1 24.8(14) . . . . ?
C22B O1 C19B C20B 36.8(13) . . . . ?
Yb1 O1 C19B C20B -164.1(7) . . . . ?
O1 C19B C20B C21B -15.3(14) . . . . ?
C19B C20B C21B C22B -15.2(12) . . . . ?
C20B C21B C22B O1 35.3(11) . . . . ?
C19B O1 C22B C21B -44.9(12) . . . . ?
Yb1 O1 C22B C21B 152.2(7) . . . . ?
C22C O1 C19C C20C -35.3(18) . . . . ?
Yb1 O1 C19C C20C 164.1(8) . . . . ?
O1 C19C C20C C21C 10.8(15) . . . . ?
C19C C20C C21C C22C 15.2(13) . . . . ?
C19C O1 C22C C21C 44.4(17) . . . . ?
Yb1 O1 C22C C21C -155.7(8) . . . . ?
C20C C21C C22C O1 -35.7(14) . . . . ?
C26A O2 C23A C24A 8.4(11) . . . . ?
Yb1 O2 C23A C24A -168.8(5) . . . . ?
O2 C23A C24A C25A -31.5(9) . . . . ?
C23A C24A C25A C26A 41.3(9) . . . . ?
C23A O2 C26A C25A 18.5(13) . . . . ?
Yb1 O2 C26A C25A -164.7(6) . . . . ?
C24A C25A C26A O2 -36.7(11) . . . . ?
C26B O2 C23B C24B 14(2) . . . . ?
Yb1 O2 C23B C24B 168.2(9) . . . . ?
O2 C23B C24B C25B 17.2(16) . . . . ?
C23B C24B C25B C26B -41.3(9) . . . . ?
C24B C25B C26B O2 48.7(14) . . . . ?
C23B O2 C26B C25B -40(2) . . . . ?
Yb1 O2 C26B C25B 165.7(8) . . . . ?
C30 O3 C27 C28 -21.1(8) . . . . ?
Yb1 O3 C27 C28 157.9(5) . . . . ?
O3 C27 C28 C29 34.7(8) . . . . ?
C27 C28 C29 C30 -34.4(8) . . . . ?
C27 O3 C30 C29 -0.8(7) . . . . ?
Yb1 O3 C30 C29 -179.8(4) . . . . ?
C28 C29 C30 O3 22.2(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_PC04115
_database_code_depnum_ccdc_archive 'CCDC 2060121'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_PC04115             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Some reflections are missing because of the large unit cell parameters.
;
# Added during the CSD deposition process: Monday 01 February 2021 10:24 AM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 17 decembre 2019                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H86 O4 Si6 Sn2 Yb'
_chemical_formula_sum            'C34 H86 O4 Si6 Sn2 Yb'
_chemical_formula_weight         1137.98
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2657(8)
_cell_length_b                   19.8289(11)
_cell_length_c                   40.652(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10693.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.5455
_cell_measurement_theta_max      27.4788
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0723922
_diffrn_orient_matrix_UB_21      -0.0097726
_diffrn_orient_matrix_UB_31      -0.0186106
_diffrn_orient_matrix_UB_12      -0.0122679
_diffrn_orient_matrix_UB_22      0.0414696
_diffrn_orient_matrix_UB_32      0.0259441
_diffrn_orient_matrix_UB_13      0.0033533
_diffrn_orient_matrix_UB_23      0.0136303
_diffrn_orient_matrix_UB_33      -0.0202014


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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4608
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.825
_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  0.551
_exptl_absorpt_correction_T_max  0.754

#------------------------------------------------------------------------------#
#                               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  0.0334
_diffrn_reflns_av_uneti/neti     0.0466
_diffrn_reflns_number            35099
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             12072
_reflns_number_gt                9553
_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)+46.3355P] 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         12072
_refine_ls_number_parameters     489
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.159

#------------------------------------------------------------------------------#
#               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'
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'
Yb Yb -0.3850 5.5486 '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
Yb1 Yb 0.98154(2) 0.43871(2) 0.12457(2) 0.01714(5) Uani 1 1 d . . . . .
Sn1 Sn 0.79066(3) 0.37037(2) 0.08308(2) 0.02025(8) Uani 1 1 d . . . . .
Sn2 Sn 1.16835(2) 0.51058(2) 0.16651(2) 0.01855(7) Uani 1 1 d . . . . .
Si1 Si 0.67193(12) 0.42745(8) 0.04045(3) 0.0307(3) Uani 1 1 d . . . . .
Si2 Si 0.82332(12) 0.25639(7) 0.05371(3) 0.0283(3) Uani 1 1 d . . . . .
Si3 Si 0.65218(11) 0.32940(7) 0.12356(3) 0.0260(3) Uani 1 1 d . . . . .
Si4 Si 1.30652(11) 0.56430(7) 0.12928(3) 0.0260(3) Uani 1 1 d . . . . .
Si5 Si 1.14599(11) 0.61435(7) 0.20463(4) 0.0265(3) Uani 1 1 d . . . . .
Si6 Si 1.27303(12) 0.43378(7) 0.20504(3) 0.0282(3) Uani 1 1 d . . . . .
O1 O 1.1038(3) 0.37878(18) 0.09060(8) 0.0300(8) Uani 1 1 d . . . . .
O2 O 0.9731(3) 0.34656(16) 0.16413(8) 0.0316(9) Uani 1 1 d . . . . .
O3 O 0.8570(3) 0.50696(18) 0.15284(8) 0.0299(8) Uani 1 1 d . . . . .
O4 O 0.9887(3) 0.53117(16) 0.08581(8) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.7389(5) 0.4720(4) 0.00616(15) 0.0567(19) Uani 1 1 d . . . . .
H1A H 0.782126 0.439973 -0.005577 0.085 Uiso 1 1 calc R U . . .
H1B H 0.780367 0.508460 0.015242 0.085 Uiso 1 1 calc R U . . .
H1C H 0.689266 0.490979 -0.009115 0.085 Uiso 1 1 calc R U . . .
C2 C 0.5938(6) 0.4946(4) 0.06094(16) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.546576 0.513838 0.044943 0.090 Uiso 1 1 calc R U . . .
H2B H 0.638112 0.530263 0.069301 0.090 Uiso 1 1 calc R U . . .
H2C H 0.556005 0.474764 0.079251 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5823(6) 0.3694(4) 0.01862(18) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.536514 0.395898 0.004823 0.106 Uiso 1 1 calc R U . . .
H3B H 0.543112 0.343909 0.034857 0.106 Uiso 1 1 calc R U . . .
H3C H 0.620488 0.337954 0.004795 0.106 Uiso 1 1 calc R U . . .
C4 C 0.8715(5) 0.2682(3) 0.01041(12) 0.0381(14) Uani 1 1 d . . . . .
H4A H 0.883074 0.224063 0.000290 0.057 Uiso 1 1 calc R U . . .
H4B H 0.934904 0.293581 0.010960 0.057 Uiso 1 1 calc R U . . .
H4C H 0.821534 0.293244 -0.002496 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7119(6) 0.1987(3) 0.04991(16) 0.0545(19) Uani 1 1 d . . . . .
H5A H 0.659153 0.220885 0.036951 0.082 Uiso 1 1 calc R U . . .
H5B H 0.685815 0.188166 0.071870 0.082 Uiso 1 1 calc R U . . .
H5C H 0.732494 0.156933 0.038922 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9227(6) 0.2054(3) 0.07606(16) 0.0559(19) Uani 1 1 d . . . . .
H6A H 0.894620 0.188126 0.096703 0.084 Uiso 1 1 calc R U . . .
H6B H 0.980915 0.234222 0.080853 0.084 Uiso 1 1 calc R U . . .
H6C H 0.943960 0.167583 0.062205 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6272(5) 0.3927(3) 0.15704(15) 0.0468(16) Uani 1 1 d . . . . .
H7A H 0.596998 0.433341 0.147466 0.070 Uiso 1 1 calc R U . . .
H7B H 0.690778 0.404572 0.167870 0.070 Uiso 1 1 calc R U . . .
H7C H 0.580801 0.373268 0.173219 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6935(5) 0.2506(3) 0.14554(16) 0.0481(16) Uani 1 1 d . . . . .
H8A H 0.641546 0.237127 0.161375 0.072 Uiso 1 1 calc R U . . .
H8B H 0.756839 0.259288 0.157203 0.072 Uiso 1 1 calc R U . . .
H8C H 0.703620 0.214329 0.129504 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5256(4) 0.3087(3) 0.10537(15) 0.0463(16) Uani 1 1 d . . . . .
H9A H 0.482541 0.288428 0.122302 0.069 Uiso 1 1 calc R U . . .
H9B H 0.534199 0.276734 0.087188 0.069 Uiso 1 1 calc R U . . .
H9C H 0.493952 0.350029 0.097142 0.069 Uiso 1 1 calc R U . . .
C10 C 1.2830(4) 0.6563(3) 0.11975(14) 0.0373(14) Uani 1 1 d . . . . .
H10A H 1.333316 0.672225 0.103874 0.056 Uiso 1 1 calc R U . . .
H10B H 1.288257 0.682824 0.140024 0.056 Uiso 1 1 calc R U . . .
H10C H 1.215412 0.661607 0.110400 0.056 Uiso 1 1 calc R U . . .
C11 C 1.3127(5) 0.5218(3) 0.08809(13) 0.0457(16) Uani 1 1 d . . . . .
H11A H 1.358529 0.546862 0.073663 0.069 Uiso 1 1 calc R U . . .
H11B H 1.245239 0.520777 0.078261 0.069 Uiso 1 1 calc R U . . .
H11C H 1.337498 0.475597 0.090819 0.069 Uiso 1 1 calc R U . . .
C12 C 1.4391(4) 0.5622(3) 0.14570(14) 0.0420(14) Uani 1 1 d . . . . .
H12A H 1.461598 0.515311 0.147634 0.063 Uiso 1 1 calc R U . . .
H12B H 1.441014 0.583741 0.167396 0.063 Uiso 1 1 calc R U . . .
H12C H 1.483870 0.586552 0.130623 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0656(5) 0.6793(3) 0.18322(17) 0.0471(16) Uani 1 1 d . . . . .
H13A H 1.046038 0.714422 0.198962 0.071 Uiso 1 1 calc R U . . .
H13B H 1.004944 0.657661 0.174399 0.071 Uiso 1 1 calc R U . . .
H13C H 1.103945 0.699727 0.165179 0.071 Uiso 1 1 calc R U . . .
C14 C 1.2664(5) 0.6591(3) 0.21700(14) 0.0388(14) Uani 1 1 d . . . . .
H14A H 1.250489 0.695421 0.232517 0.058 Uiso 1 1 calc R U . . .
H14B H 1.298641 0.678234 0.197409 0.058 Uiso 1 1 calc R U . . .
H14C H 1.312311 0.626898 0.227456 0.058 Uiso 1 1 calc R U . . .
C15 C 1.0782(5) 0.5944(3) 0.24414(14) 0.0489(17) Uani 1 1 d . . . . .
H15A H 1.112255 0.556959 0.255278 0.073 Uiso 1 1 calc R U . . .
H15B H 1.008406 0.581661 0.239274 0.073 Uiso 1 1 calc R U . . .
H15C H 1.078685 0.634209 0.258426 0.073 Uiso 1 1 calc R U . . .
C16 C 1.3165(8) 0.3557(3) 0.18344(19) 0.085(3) Uani 1 1 d . . . . .
H16A H 1.354910 0.368175 0.163767 0.128 Uiso 1 1 calc R U . . .
H16B H 1.257945 0.328597 0.177027 0.128 Uiso 1 1 calc R U . . .
H16C H 1.359577 0.329302 0.198233 0.128 Uiso 1 1 calc R U . . .
C17 C 1.1949(6) 0.4052(4) 0.24131(18) 0.077(3) Uani 1 1 d . . . . .
H17A H 1.236422 0.377257 0.255892 0.116 Uiso 1 1 calc R U . . .
H17B H 1.137343 0.378710 0.233444 0.116 Uiso 1 1 calc R U . . .
H17C H 1.170453 0.444638 0.253416 0.116 Uiso 1 1 calc R U . . .
C18 C 1.3896(5) 0.4707(3) 0.22354(14) 0.0488(17) Uani 1 1 d . . . . .
H18A H 1.422418 0.436982 0.237509 0.073 Uiso 1 1 calc R U . . .
H18B H 1.371562 0.510155 0.236844 0.073 Uiso 1 1 calc R U . . .
H18C H 1.435812 0.484452 0.205974 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0952(5) 0.3740(5) 0.05539(14) 0.071(3) Uani 1 1 d . . . . .
H19A H 1.109077 0.418300 0.045072 0.085 Uiso 1 1 calc R U . . .
H19B H 1.026458 0.359538 0.049108 0.085 Uiso 1 1 calc R U . . .
C20 C 1.1694(6) 0.3243(5) 0.04472(17) 0.079(3) Uani 1 1 d . . . . .
H20A H 1.193663 0.334354 0.022216 0.094 Uiso 1 1 calc R U . . .
H20B H 1.140428 0.278266 0.045039 0.094 Uiso 1 1 calc R U . . .
C21 C 1.2539(5) 0.3307(3) 0.06945(14) 0.0475(16) Uani 1 1 d . . . . .
H21A H 1.302539 0.365964 0.062745 0.057 Uiso 1 1 calc R U . . .
H21B H 1.290078 0.287398 0.072139 0.057 Uiso 1 1 calc R U . . .
C22 C 1.1996(4) 0.3504(3) 0.10091(13) 0.0369(13) Uani 1 1 d . . . . .
H22A H 1.188804 0.310350 0.115041 0.044 Uiso 1 1 calc R U . . .
H22B H 1.239350 0.384046 0.113365 0.044 Uiso 1 1 calc R U . . .
C23A C 0.9198(12) 0.3521(7) 0.1951(3) 0.030(3) Uani 0.54(2) 1 d . U P A 1
H23A H 0.847422 0.361203 0.191103 0.036 Uiso 0.54(2) 1 calc R U P A 1
H23B H 0.947823 0.389646 0.208296 0.036 Uiso 0.54(2) 1 calc R U P A 1
C24A C 0.9321(13) 0.2867(6) 0.2132(3) 0.041(4) Uani 0.54(2) 1 d . U P A 1
H24A H 0.979855 0.292028 0.231712 0.050 Uiso 0.54(2) 1 calc R U P A 1
H24B H 0.866535 0.271154 0.221982 0.050 Uiso 0.54(2) 1 calc R U P A 1
C25A C 0.9675(18) 0.2431(10) 0.1916(4) 0.045(5) Uani 0.54(2) 1 d . U P A 1
H25A H 0.920023 0.204781 0.189686 0.054 Uiso 0.54(2) 1 calc R U P A 1
H25B H 1.032797 0.225281 0.199500 0.054 Uiso 0.54(2) 1 calc R U P A 1
C26A C 0.9828(14) 0.2761(6) 0.1564(3) 0.040(3) Uani 0.54(2) 1 d . U P A 1
H26A H 1.050180 0.265631 0.147266 0.048 Uiso 0.54(2) 1 calc R U P A 1
H26B H 0.930238 0.261244 0.140716 0.048 Uiso 0.54(2) 1 calc R U P A 1
C23B C 0.9560(16) 0.3564(9) 0.1988(4) 0.039(4) Uani 0.46(2) 1 d . U P A 2
H23C H 0.884140 0.366490 0.203262 0.047 Uiso 0.46(2) 1 calc R U P A 2
H23D H 0.997813 0.393862 0.207383 0.047 Uiso 0.46(2) 1 calc R U P A 2
C24B C 0.9873(16) 0.2882(7) 0.2147(3) 0.041(4) Uani 0.46(2) 1 d . U P A 2
H24C H 0.944143 0.277117 0.233779 0.049 Uiso 0.46(2) 1 calc R U P A 2
H24D H 1.058715 0.288859 0.221687 0.049 Uiso 0.46(2) 1 calc R U P A 2
C25B C 0.9693(18) 0.2350(11) 0.1843(5) 0.036(5) Uani 0.46(2) 1 d . U P A 2
H25C H 1.002578 0.190752 0.187262 0.044 Uiso 0.46(2) 1 calc R U P A 2
H25D H 0.897971 0.229750 0.177600 0.044 Uiso 0.46(2) 1 calc R U P A 2
C26B C 1.0270(12) 0.2832(6) 0.1640(3) 0.027(3) Uani 0.46(2) 1 d . U P A 2
H26C H 1.095455 0.289447 0.173262 0.033 Uiso 0.46(2) 1 calc R U P A 2
H26D H 1.033609 0.266105 0.141248 0.033 Uiso 0.46(2) 1 calc R U P A 2
C27 C 0.7742(4) 0.5421(3) 0.13682(13) 0.0342(13) Uani 1 1 d . . . . .
H27A H 0.731399 0.509998 0.124492 0.041 Uiso 1 1 calc R U . . .
H27B H 0.800319 0.576449 0.121311 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7148(4) 0.5752(3) 0.16404(14) 0.0374(14) Uani 1 1 d . . . . .
H28A H 0.659990 0.545421 0.171930 0.045 Uiso 1 1 calc R U . . .
H28B H 0.685480 0.618598 0.156703 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7937(4) 0.5860(3) 0.19045(14) 0.0380(14) Uani 1 1 d . . . . .
H29A H 0.834039 0.627042 0.186082 0.046 Uiso 1 1 calc R U . . .
H29B H 0.762441 0.589680 0.212494 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8569(4) 0.5236(3) 0.18769(12) 0.0338(13) Uani 1 1 d . . . . .
H30A H 0.926350 0.532155 0.195573 0.041 Uiso 1 1 calc R U . . .
H30B H 0.827397 0.486344 0.200753 0.041 Uiso 1 1 calc R U . . .
C31A C 0.9340(7) 0.5355(4) 0.05517(17) 0.029(2) Uani 0.733(16) 1 d . . P B 1
H31A H 0.865883 0.554632 0.058608 0.035 Uiso 0.733(16) 1 calc R U P B 1
H31B H 0.927581 0.490609 0.044722 0.035 Uiso 0.733(16) 1 calc R U P B 1
C31B C 1.009(2) 0.5173(9) 0.0482(4) 0.029(7) Uani 0.267(16) 1 d . . P B 2
H31C H 1.076606 0.498106 0.044650 0.035 Uiso 0.267(16) 1 calc R U P B 2
H31D H 0.957549 0.486153 0.039002 0.035 Uiso 0.267(16) 1 calc R U P B 2
C32 C 1.0001(4) 0.5833(3) 0.03399(12) 0.0326(13) Uani 1 1 d . . . . .
H32A H 1.047473 0.557359 0.020064 0.039 Uiso 1 1 calc R U . B 1
H32B H 0.957767 0.612169 0.019695 0.039 Uiso 1 1 calc R U . B 1
C33 C 1.0570(4) 0.6257(3) 0.05934(12) 0.0326(12) Uani 1 1 d . . . . .
H33A H 1.130759 0.619302 0.057196 0.039 Uiso 1 1 calc R U . . .
H33B H 1.041269 0.674252 0.056720 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0196(4) 0.5996(2) 0.09218(12) 0.0283(12) Uani 1 1 d . . . . .
H34A H 1.073935 0.600930 0.108848 0.034 Uiso 1 1 calc R U . . .
H34B H 0.962030 0.626894 0.100161 0.034 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
Yb1 O4 2.420(3) . ?
Yb1 O3 2.425(3) . ?
Yb1 O2 2.437(3) . ?
Yb1 O1 2.440(3) . ?
Yb1 Sn2 3.3285(4) . ?
Yb1 Sn1 3.3308(4) . ?
Sn1 Si2 2.5923(14) . ?
Sn1 Si3 2.5968(14) . ?
Sn1 Si1 2.6009(15) . ?
Sn2 Si6 2.5885(14) . ?
Sn2 Si5 2.5929(14) . ?
Sn2 Si4 2.6048(14) . ?
Si1 C1 1.875(6) . ?
Si1 C3 1.878(7) . ?
Si1 C2 1.882(6) . ?
Si2 C5 1.875(6) . ?
Si2 C4 1.887(5) . ?
Si2 C6 1.893(7) . ?
Si3 C9 1.881(6) . ?
Si3 C7 1.881(6) . ?
Si3 C8 1.882(6) . ?
Si4 C11 1.876(6) . ?
Si4 C12 1.882(6) . ?
Si4 C10 1.891(5) . ?
Si5 C15 1.883(6) . ?
Si5 C13 1.886(6) . ?
Si5 C14 1.895(6) . ?
Si6 C18 1.869(6) . ?
Si6 C16 1.872(7) . ?
Si6 C17 1.890(7) . ?
O1 C19 1.439(6) . ?
O1 C22 1.452(6) . ?
O2 C26A 1.437(12) . ?
O2 C23B 1.442(17) . ?
O2 C26B 1.445(12) . ?
O2 C23A 1.448(13) . ?
O3 C27 1.454(6) . ?
O3 C30 1.455(6) . ?
O4 C34 1.441(6) . ?
O4 C31A 1.444(7) . ?
O4 C31B 1.574(19) . ?
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 . ?
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 . ?
C19 C20 1.460(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C24A 1.500(17) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.32(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.59(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C23B C24B 1.55(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.64(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.48(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 C28 1.509(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.500(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31A C32 1.552(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31B C32 1.436(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32 C33 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 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 Yb1 O3 84.99(12) . . ?
O4 Yb1 O2 179.23(12) . . ?
O3 Yb1 O2 94.27(12) . . ?
O4 Yb1 O1 88.52(12) . . ?
O3 Yb1 O1 173.26(11) . . ?
O2 Yb1 O1 92.23(12) . . ?
O4 Yb1 Sn2 88.84(8) . . ?
O3 Yb1 Sn2 91.48(8) . . ?
O2 Yb1 Sn2 90.99(9) . . ?
O1 Yb1 Sn2 90.19(8) . . ?
O4 Yb1 Sn1 90.48(8) . . ?
O3 Yb1 Sn1 87.07(8) . . ?
O2 Yb1 Sn1 89.67(9) . . ?
O1 Yb1 Sn1 91.18(8) . . ?
Sn2 Yb1 Sn1 178.452(10) . . ?
Si2 Sn1 Si3 97.90(5) . . ?
Si2 Sn1 Si1 100.01(5) . . ?
Si3 Sn1 Si1 97.47(5) . . ?
Si2 Sn1 Yb1 117.45(4) . . ?
Si3 Sn1 Yb1 110.12(3) . . ?
Si1 Sn1 Yb1 128.37(4) . . ?
Si6 Sn2 Si5 99.60(5) . . ?
Si6 Sn2 Si4 102.39(5) . . ?
Si5 Sn2 Si4 95.92(5) . . ?
Si6 Sn2 Yb1 117.22(3) . . ?
Si5 Sn2 Yb1 124.10(4) . . ?
Si4 Sn2 Yb1 113.67(3) . . ?
C1 Si1 C3 103.8(3) . . ?
C1 Si1 C2 104.9(3) . . ?
C3 Si1 C2 107.1(4) . . ?
C1 Si1 Sn1 114.4(2) . . ?
C3 Si1 Sn1 115.5(2) . . ?
C2 Si1 Sn1 110.3(2) . . ?
C5 Si2 C4 105.4(3) . . ?
C5 Si2 C6 105.2(3) . . ?
C4 Si2 C6 106.2(3) . . ?
C5 Si2 Sn1 116.0(2) . . ?
C4 Si2 Sn1 112.18(18) . . ?
C6 Si2 Sn1 111.1(2) . . ?
C9 Si3 C7 105.8(3) . . ?
C9 Si3 C8 105.4(3) . . ?
C7 Si3 C8 105.2(3) . . ?
C9 Si3 Sn1 116.8(2) . . ?
C7 Si3 Sn1 111.98(19) . . ?
C8 Si3 Sn1 110.8(2) . . ?
C11 Si4 C12 105.4(3) . . ?
C11 Si4 C10 104.9(3) . . ?
C12 Si4 C10 104.3(3) . . ?
C11 Si4 Sn2 111.4(2) . . ?
C12 Si4 Sn2 116.28(19) . . ?
C10 Si4 Sn2 113.44(19) . . ?
C15 Si5 C13 105.5(3) . . ?
C15 Si5 C14 105.9(3) . . ?
C13 Si5 C14 106.2(3) . . ?
C15 Si5 Sn2 113.4(2) . . ?
C13 Si5 Sn2 109.3(2) . . ?
C14 Si5 Sn2 115.72(19) . . ?
C18 Si6 C16 105.0(4) . . ?
C18 Si6 C17 104.9(3) . . ?
C16 Si6 C17 106.6(4) . . ?
C18 Si6 Sn2 117.2(2) . . ?
C16 Si6 Sn2 111.6(2) . . ?
C17 Si6 Sn2 110.8(2) . . ?
C19 O1 C22 109.3(4) . . ?
C19 O1 Yb1 122.8(4) . . ?
C22 O1 Yb1 127.4(3) . . ?
C23B O2 C26B 101.5(9) . . ?
C26A O2 C23A 107.9(8) . . ?
C26A O2 Yb1 125.5(5) . . ?
C23B O2 Yb1 123.4(7) . . ?
C26B O2 Yb1 128.8(5) . . ?
C23A O2 Yb1 122.6(6) . . ?
C27 O3 C30 109.1(4) . . ?
C27 O3 Yb1 124.7(3) . . ?
C30 O3 Yb1 126.0(3) . . ?
C34 O4 C31A 104.0(4) . . ?
C34 O4 C31B 107.0(7) . . ?
C34 O4 Yb1 127.4(3) . . ?
C31A O4 Yb1 125.9(3) . . ?
C31B O4 Yb1 120.4(7) . . ?
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 . . ?
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 . . ?
O1 C19 C20 106.6(6) . . ?
O1 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 104.2(5) . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 103.4(5) . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
O1 C22 C21 105.7(4) . . ?
O1 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O2 C23A C24A 107.9(9) . . ?
O2 C23A H23A 110.1 . . ?
C24A C23A H23A 110.1 . . ?
O2 C23A H23B 110.1 . . ?
C24A C23A H23B 110.1 . . ?
H23A C23A H23B 108.4 . . ?
C25A C24A C23A 106.2(12) . . ?
C25A C24A H24A 110.5 . . ?
C23A C24A H24A 110.5 . . ?
C25A C24A H24B 110.5 . . ?
C23A C24A H24B 110.5 . . ?
H24A C24A H24B 108.7 . . ?
C24A C25A C26A 112.1(15) . . ?
C24A C25A H25A 109.2 . . ?
C26A C25A H25A 109.2 . . ?
C24A C25A H25B 109.2 . . ?
C26A C25A H25B 109.2 . . ?
H25A C25A H25B 107.9 . . ?
O2 C26A C25A 101.1(11) . . ?
O2 C26A H26A 111.6 . . ?
C25A C26A H26A 111.6 . . ?
O2 C26A H26B 111.6 . . ?
C25A C26A H26B 111.6 . . ?
H26A C26A H26B 109.4 . . ?
O2 C23B C24B 104.2(12) . . ?
O2 C23B H23C 110.9 . . ?
C24B C23B H23C 110.9 . . ?
O2 C23B H23D 110.9 . . ?
C24B C23B H23D 110.9 . . ?
H23C C23B H23D 108.9 . . ?
C23B C24B C25B 102.0(12) . . ?
C23B C24B H24C 111.4 . . ?
C25B C24B H24C 111.4 . . ?
C23B C24B H24D 111.4 . . ?
C25B C24B H24D 111.4 . . ?
H24C C24B H24D 109.2 . . ?
C26B C25B C24B 85.9(15) . . ?
C26B C25B H25C 114.3 . . ?
C24B C25B H25C 114.3 . . ?
C26B C25B H25D 114.3 . . ?
C24B C25B H25D 114.3 . . ?
H25C C25B H25D 111.5 . . ?
O2 C26B C25B 107.7(12) . . ?
O2 C26B H26C 110.2 . . ?
C25B C26B H26C 110.2 . . ?
O2 C26B H26D 110.2 . . ?
C25B C26B H26D 110.2 . . ?
H26C C26B H26D 108.5 . . ?
O3 C27 C28 105.9(4) . . ?
O3 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O3 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 102.7(5) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 102.5(4) . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
O3 C30 C29 105.1(4) . . ?
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 C31A C32 103.3(5) . . ?
O4 C31A H31A 111.1 . . ?
C32 C31A H31A 111.1 . . ?
O4 C31A H31B 111.1 . . ?
C32 C31A H31B 111.1 . . ?
H31A C31A H31B 109.1 . . ?
C32 C31B O4 102.6(12) . . ?
C32 C31B H31C 111.2 . . ?
O4 C31B H31C 111.2 . . ?
C32 C31B H31D 111.2 . . ?
O4 C31B H31D 111.2 . . ?
H31C C31B H31D 109.2 . . ?
C31B C32 C33 101.0(8) . . ?
C33 C32 C31A 103.9(4) . . ?
C33 C32 H32A 111.0 . . ?
C31A C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31A C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 104.1(4) . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 109.0 . . ?
O4 C34 C33 104.9(4) . . ?
O4 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O4 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 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 17.6(8) . . . . ?
Yb1 O1 C19 C20 -169.2(5) . . . . ?
O1 C19 C20 C21 -31.0(9) . . . . ?
C19 C20 C21 C22 32.0(8) . . . . ?
C19 O1 C22 C21 3.1(7) . . . . ?
Yb1 O1 C22 C21 -169.8(4) . . . . ?
C20 C21 C22 O1 -21.6(7) . . . . ?
C26A O2 C23A C24A 22.4(14) . . . . ?
Yb1 O2 C23A C24A -179.0(7) . . . . ?
O2 C23A C24A C25A -13.6(17) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C23A O2 C26A C25A -20.5(17) . . . . ?
Yb1 O2 C26A C25A -178.4(9) . . . . ?
C24A C25A C26A O2 13(2) . . . . ?
C26B O2 C23B C24B -10.0(14) . . . . ?
Yb1 O2 C23B C24B -164.2(8) . . . . ?
O2 C23B C24B C25B -26.1(16) . . . . ?
C23B C24B C25B C26B 48.9(15) . . . . ?
C23B O2 C26B C25B 50.0(19) . . . . ?
Yb1 O2 C26B C25B -157.7(10) . . . . ?
C24B C25B C26B O2 -60.6(16) . . . . ?
C30 O3 C27 C28 -6.5(6) . . . . ?
Yb1 O3 C27 C28 177.8(3) . . . . ?
O3 C27 C28 C29 27.6(6) . . . . ?
C27 C28 C29 C30 -37.7(6) . . . . ?
C27 O3 C30 C29 -17.6(6) . . . . ?
Yb1 O3 C30 C29 158.0(3) . . . . ?
C28 C29 C30 O3 34.3(6) . . . . ?
C34 O4 C31A C32 42.9(6) . . . . ?
Yb1 O4 C31A C32 -154.5(3) . . . . ?
C34 O4 C31B C32 -27.5(16) . . . . ?
Yb1 O4 C31B C32 176.2(8) . . . . ?
O4 C31B C32 C33 42.2(14) . . . . ?
O4 C31A C32 C33 -25.5(7) . . . . ?
C31B C32 C33 C34 -43.8(12) . . . . ?
C31A C32 C33 C34 -0.2(6) . . . . ?
C31A O4 C34 C33 -43.8(6) . . . . ?
C31B O4 C34 C33 -0.2(11) . . . . ?
Yb1 O4 C34 C33 153.9(3) . . . . ?
C32 C33 C34 O4 26.1(6) . . . . ?

#------------------------------------------------------------------------------#
#                                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 Yb-Sn                                         #
#------------------------------------------------------------------------------#
#                                                                              #
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#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
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