# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1895385'
loop_
_audit_author_name
_audit_author_address
'Marinella Mazzanti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H108 O16 Si4 Sm2'
_chemical_formula_sum            'C48 H108 O16 Si4 Sm2'
_chemical_formula_weight         1354.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9099(7)
_cell_length_b                   14.0475(9)
_cell_length_c                   20.4106(8)
_cell_angle_alpha                88.122(4)
_cell_angle_beta                 89.315(4)
_cell_angle_gamma                65.093(6)
_cell_volume                     3355.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    9147
_cell_measurement_theta_min      3.4820
_cell_measurement_theta_max      74.8640

_exptl_crystal_description       irregular
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    14.134
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -11 0.1013
-6 -6 7 0.1110
1 -1 -13 0.1414
-5 0 -10 0.1143
-7 2 -3 0.1125
3 0 12 0.1744
5 -1 9 0.1633
2 6 -9 0.1373
2 8 -6 0.1404
1 7 7 0.2578
5 6 -9 0.1439
6 8 -3 0.1541
6 6 -8 0.1417
-2 0 13 0.1995
-4 0 11 0.1840
8 3 -4 0.1304
4 -4 -6 0.1230
4 -3 8 0.1476
-2 -9 -3 0.1350
-3 -8 6 0.1441
-7 -6 -5 0.1195
-6 -3 9 0.1394
-4 -1 11 0.1759
-7 0 5 0.1318
-6 -2 -8 0.1110
-8 -1 0 0.1226
-2 5 -9 0.1256
-1 6 -7 0.1268
7 0 -3 0.1245
8 0 0 0.1284

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -18.00   1.00    5.00    --  -40.91 -38.00 150.00   84
  2  ω   -114.00 -16.00   1.00    5.00    --  -40.91 -38.00-120.00   98
  3  ω    -64.00  30.00   1.00    5.00    --  -40.91  38.00  60.00   94
  4  ω     49.00  92.00   1.00    5.00    --   40.91-125.00-120.00   43
  5  ω     -7.00  55.00   1.00    5.00    --   40.91 -38.00  60.00   62
  6  ω     55.00  89.00   1.00    5.00    --   40.91-125.00  60.00   34
  7  ω     55.00  95.00   1.00   20.00    --  110.60 -94.00-180.00   40
  8  ω     40.00 114.00   1.00   20.00    --  110.60-111.00 -90.00   74
  9  ω     50.00 105.00   1.00   20.00    --  110.60 -94.00   0.00   55
 10  ω    131.00 172.00   1.00   20.00    --  110.60  77.00-120.00   41
 11  ω     32.00 159.00   1.00   20.00    --  110.60 -15.00 150.00  127
 12  ω    107.00 140.00   1.00   20.00    --  110.60 -77.00 -60.00   33
 13  ω     46.00 115.00   1.00   20.00    --  110.60-111.00 120.00   69
 14  ω     50.00 131.00   1.00   20.00    --  110.60 -45.00-150.00   81
 15  ω    119.00 177.00   1.00   20.00    --  110.60  45.00 -30.00   58
 16  ω     76.00 126.00   1.00   20.00    --  110.60 178.00-120.00   50
 17  ω     39.00  91.00   1.00   20.00    --  110.60 -45.00  90.00   52
 18  ω     96.00 123.00   1.00   20.00    --  110.60 -45.00  90.00   27
 19  ω     66.00 107.00   1.00   20.00    --  110.60 -94.00 -60.00   41
 20  ω     39.00 134.00   1.00   20.00    --  110.60 -30.00 -60.00   95
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            24633
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         75.957
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13518
_reflns_number_gt                9968
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13518
_refine_ls_number_parameters     697
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sm1 Sm 0.73835(3) 0.36134(3) 0.24912(2) 0.04252(12) Uani 1 1 d . . . . .
Sm2 Sm 0.74147(3) 0.11353(3) 0.25043(2) 0.04712(13) Uani 1 1 d . . . . .
Si1 Si 0.81135(17) 0.55507(18) 0.24941(10) 0.0509(5) Uani 1 1 d . . . . .
Si2 Si 0.55357(17) 0.25641(19) 0.14205(10) 0.0527(5) Uani 1 1 d . . . . .
Si3 Si 0.66257(16) 0.20914(15) 0.39469(9) 0.0439(4) Uani 1 1 d . . . . .
Si4 Si 0.99573(16) 0.09063(17) 0.21324(9) 0.0482(4) Uani 1 1 d . . . . .
O1 O 0.8769(4) 0.4322(5) 0.2418(3) 0.0552(13) Uani 1 1 d . . . . .
O2 O 0.6781(4) 0.5706(4) 0.2647(2) 0.0436(10) Uani 1 1 d . . . . .
O3 O 0.8085(6) 0.6307(5) 0.1860(3) 0.0649(16) Uani 1 1 d . . . . .
O4 O 0.8501(5) 0.6114(5) 0.3079(3) 0.0608(14) Uani 1 1 d . . . . .
O21 O 0.6450(4) 0.2790(4) 0.1812(2) 0.0522(12) Uani 1 1 d . . . . .
O22 O 0.4203(4) 0.3177(5) 0.1636(2) 0.0560(13) Uani 1 1 d . . . . .
O23 O 0.5533(5) 0.2731(6) 0.0634(3) 0.0642(16) Uani 1 1 d . . . . .
O24 O 0.5887(5) 0.1312(5) 0.1634(3) 0.0599(14) Uani 1 1 d . . . . .
O41 O 0.6778(5) 0.2621(4) 0.3280(2) 0.0515(12) Uani 1 1 d . . . . .
O42 O 0.6902(4) 0.0873(4) 0.3722(2) 0.0486(11) Uani 1 1 d . . . . .
O43 O 0.5373(4) 0.2635(4) 0.4292(2) 0.0446(10) Uani 1 1 d . . . . .
O44 O 0.7539(4) 0.1936(4) 0.4519(3) 0.0499(11) Uani 1 1 d . . . . .
O61 O 0.8845(5) 0.1837(5) 0.2381(3) 0.0538(12) Uani 1 1 d . . . . .
O62 O 0.9548(4) -0.0080(4) 0.2167(2) 0.0516(12) Uani 1 1 d . . . . .
O63 O 1.0313(5) 0.0972(5) 0.1376(2) 0.0563(13) Uani 1 1 d . . . . .
O64 O 1.1118(4) 0.0604(5) 0.2565(2) 0.0543(13) Uani 1 1 d . . . . .
C1 C 0.5765(7) 0.6617(7) 0.2796(3) 0.0574(19) Uani 1 1 d D . . . .
C2 C 0.4716(11) 0.6477(13) 0.2644(7) 0.058(4) Uani 0.5 1 d D . P A 1
H2A H 0.466779 0.593166 0.293786 0.086 Uiso 0.5 1 calc R U P A 1
H2B H 0.474538 0.626639 0.218823 0.086 Uiso 0.5 1 calc R U P A 1
H2C H 0.404361 0.713977 0.270427 0.086 Uiso 0.5 1 calc R U P A 1
C2B C 0.5866(16) 0.7480(13) 0.3157(8) 0.071(5) Uani 0.5 1 d D . P A 2
H2BA H 0.618770 0.785507 0.286625 0.107 Uiso 0.5 1 calc R U P A 2
H2BB H 0.636873 0.718275 0.353758 0.107 Uiso 0.5 1 calc R U P A 2
H2BC H 0.510879 0.796909 0.330549 0.107 Uiso 0.5 1 calc R U P A 2
C3 C 0.5781(13) 0.7622(9) 0.2491(6) 0.050(3) Uani 0.5 1 d D . P A 1
H3A H 0.588648 0.755027 0.201584 0.075 Uiso 0.5 1 calc R U P A 1
H3B H 0.641146 0.773772 0.267984 0.075 Uiso 0.5 1 calc R U P A 1
H3C H 0.505625 0.822007 0.258189 0.075 Uiso 0.5 1 calc R U P A 1
C3B C 0.4944(15) 0.6209(14) 0.3117(9) 0.071(5) Uani 0.5 1 d D . P A 2
H3BA H 0.530438 0.577713 0.350745 0.106 Uiso 0.5 1 calc R U P A 2
H3BB H 0.476268 0.578490 0.280505 0.106 Uiso 0.5 1 calc R U P A 2
H3BC H 0.423966 0.680488 0.324261 0.106 Uiso 0.5 1 calc R U P A 2
C4 C 0.5845(12) 0.6715(13) 0.3569(5) 0.056(4) Uani 0.5 1 d D . P A 1
H4A H 0.651836 0.683817 0.366913 0.083 Uiso 0.5 1 calc R U P A 1
H4B H 0.591021 0.606320 0.379120 0.083 Uiso 0.5 1 calc R U P A 1
H4C H 0.515658 0.730318 0.372021 0.083 Uiso 0.5 1 calc R U P A 1
C4B C 0.5187(15) 0.7088(15) 0.2098(7) 0.079(6) Uani 0.5 1 d D . P A 2
H4BA H 0.501115 0.656432 0.187785 0.118 Uiso 0.5 1 calc R U P A 2
H4BB H 0.571472 0.726829 0.182802 0.118 Uiso 0.5 1 calc R U P A 2
H4BC H 0.448002 0.772054 0.216291 0.118 Uiso 0.5 1 calc R U P A 2
C5 C 0.8310(8) 0.6037(7) 0.1183(4) 0.0562(19) Uani 1 1 d . . . . .
C6 C 0.7730(9) 0.5324(8) 0.1007(4) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.691763 0.566650 0.111820 0.109 Uiso 1 1 calc R U . . .
H6B H 0.809036 0.465431 0.125335 0.109 Uiso 1 1 calc R U . . .
H6C H 0.781242 0.519485 0.053570 0.109 Uiso 1 1 calc R U . . .
C7 C 0.7812(10) 0.7056(9) 0.0780(4) 0.077(3) Uani 1 1 d . . . . .
H7A H 0.819406 0.749973 0.089719 0.116 Uiso 1 1 calc R U . . .
H7B H 0.699303 0.742352 0.086953 0.116 Uiso 1 1 calc R U . . .
H7C H 0.792805 0.690297 0.031283 0.116 Uiso 1 1 calc R U . . .
C8 C 0.9586(9) 0.5450(9) 0.1086(4) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.985628 0.475731 0.130670 0.115 Uiso 1 1 calc R U . . .
H8B H 0.997324 0.584762 0.127242 0.115 Uiso 1 1 calc R U . . .
H8C H 0.975442 0.536499 0.061660 0.115 Uiso 1 1 calc R U . . .
C9 C 0.9333(6) 0.5617(6) 0.3578(3) 0.0473(15) Uani 1 1 d . . . . .
C10 C 0.9257(9) 0.6490(8) 0.4020(4) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.846403 0.687990 0.416005 0.099 Uiso 1 1 calc R U . . .
H10B H 0.951360 0.696713 0.378005 0.099 Uiso 1 1 calc R U . . .
H10C H 0.974373 0.618796 0.440580 0.099 Uiso 1 1 calc R U . . .
C11 C 1.0477(8) 0.5090(9) 0.3266(5) 0.076(3) Uani 1 1 d . . . . .
H11A H 1.045265 0.460180 0.294055 0.114 Uiso 1 1 calc R U . . .
H11B H 1.104806 0.470163 0.360197 0.114 Uiso 1 1 calc R U . . .
H11C H 1.068264 0.561941 0.304958 0.114 Uiso 1 1 calc R U . . .
C12 C 0.9048(13) 0.4831(9) 0.3972(5) 0.097(4) Uani 1 1 d . . . . .
H12A H 0.908718 0.426760 0.368785 0.145 Uiso 1 1 calc R U . . .
H12B H 0.827509 0.518155 0.415046 0.145 Uiso 1 1 calc R U . . .
H12C H 0.959643 0.453367 0.433213 0.145 Uiso 1 1 calc R U . . .
C21 C 0.3381(7) 0.4220(8) 0.1480(4) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.2459(8) 0.4496(10) 0.2010(4) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.278788 0.452639 0.243417 0.122 Uiso 1 1 calc R U . . .
H22B H 0.216215 0.395805 0.203336 0.122 Uiso 1 1 calc R U . . .
H22C H 0.183509 0.518008 0.189976 0.122 Uiso 1 1 calc R U . . .
C23 C 0.2848(8) 0.4253(9) 0.0819(4) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.254780 0.371810 0.081376 0.104 Uiso 1 1 calc R U . . .
H23B H 0.342624 0.411449 0.047541 0.104 Uiso 1 1 calc R U . . .
H23C H 0.222316 0.494856 0.073810 0.104 Uiso 1 1 calc R U . . .
C24 C 0.3932(10) 0.4997(9) 0.1483(5) 0.082(3) Uani 1 1 d . . . . .
H24A H 0.449584 0.483584 0.112970 0.123 Uiso 1 1 calc R U . . .
H24B H 0.430981 0.493962 0.190523 0.123 Uiso 1 1 calc R U . . .
H24C H 0.334086 0.571381 0.141510 0.123 Uiso 1 1 calc R U . . .
C25 C 0.6469(8) 0.2545(9) 0.0175(4) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.5984(10) 0.2472(11) -0.0489(4) 0.092(4) Uani 1 1 d . . . . .
H26A H 0.573972 0.189914 -0.047156 0.138 Uiso 1 1 calc R U . . .
H26B H 0.657317 0.233442 -0.082584 0.138 Uiso 1 1 calc R U . . .
H26C H 0.532834 0.313553 -0.059668 0.138 Uiso 1 1 calc R U . . .
C27 C 0.6757(8) 0.3490(8) 0.0187(5) 0.071(2) Uani 1 1 d . . . . .
H27A H 0.691961 0.360303 0.063876 0.106 Uiso 1 1 calc R U . . .
H27B H 0.610702 0.411491 0.001772 0.106 Uiso 1 1 calc R U . . .
H27C H 0.742836 0.336127 -0.008670 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7474(8) 0.1544(9) 0.0369(5) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.723159 0.097065 0.040905 0.123 Uiso 1 1 calc R U . . .
H28B H 0.777542 0.162837 0.079102 0.123 Uiso 1 1 calc R U . . .
H28C H 0.806901 0.138045 0.003422 0.123 Uiso 1 1 calc R U . . .
C29 C 0.5316(9) 0.0641(10) 0.1488(6) 0.085(3) Uani 1 1 d . U . . .
C30 C 0.4794(11) 0.0879(12) 0.0830(5) 0.106(4) Uani 1 1 d . U . . .
H30A H 0.537287 0.084203 0.050446 0.159 Uiso 1 1 calc R U . . .
H30B H 0.417154 0.158587 0.081772 0.159 Uiso 1 1 calc R U . . .
H30C H 0.449227 0.036577 0.073068 0.159 Uiso 1 1 calc R U . . .
C31 C 0.4430(8) 0.0795(9) 0.2025(4) 0.073(3) Uani 1 1 d . U . . .
H31A H 0.480631 0.063902 0.245434 0.110 Uiso 1 1 calc R U . . .
H31B H 0.406227 0.032047 0.195874 0.110 Uiso 1 1 calc R U . . .
H31C H 0.385173 0.152319 0.200626 0.110 Uiso 1 1 calc R U . . .
C32 C 0.6231(13) -0.0456(12) 0.1538(9) 0.132(5) Uani 1 1 d . U . . .
H32A H 0.655243 -0.059804 0.198185 0.198 Uiso 1 1 calc R U . . .
H32B H 0.683433 -0.053446 0.122033 0.198 Uiso 1 1 calc R U . . .
H32C H 0.590408 -0.095290 0.144454 0.198 Uiso 1 1 calc R U . . .
C41 C 0.7065(7) -0.0059(7) 0.4126(4) 0.0564(18) Uani 1 1 d . . . . .
C42 C 0.6747(9) -0.0745(7) 0.3696(5) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.681667 -0.137652 0.394713 0.106 Uiso 1 1 calc R U . . .
H42B H 0.725980 -0.094884 0.331750 0.106 Uiso 1 1 calc R U . . .
H42C H 0.595750 -0.035809 0.354434 0.106 Uiso 1 1 calc R U . . .
C43 C 0.6291(8) 0.0252(8) 0.4735(5) 0.068(2) Uani 1 1 d . . . . .
H43A H 0.549342 0.063786 0.459632 0.102 Uiso 1 1 calc R U . . .
H43B H 0.651016 0.069849 0.500789 0.102 Uiso 1 1 calc R U . . .
H43C H 0.637658 -0.038222 0.498737 0.102 Uiso 1 1 calc R U . . .
C44 C 0.8315(7) -0.0588(7) 0.4335(5) 0.062(2) Uani 1 1 d . . . . .
H44A H 0.850412 -0.009652 0.458292 0.094 Uiso 1 1 calc R U . . .
H44B H 0.880070 -0.079589 0.394520 0.094 Uiso 1 1 calc R U . . .
H44C H 0.844345 -0.121175 0.461109 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4241(6) 0.3136(6) 0.4023(3) 0.0496(16) Uani 1 1 d . . . . .
C46 C 0.4017(8) 0.4235(7) 0.3782(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.452531 0.419690 0.341321 0.092 Uiso 1 1 calc R U . . .
H46B H 0.416018 0.461562 0.413762 0.092 Uiso 1 1 calc R U . . .
H46C H 0.322077 0.460311 0.363767 0.092 Uiso 1 1 calc R U . . .
C47 C 0.4089(7) 0.2488(7) 0.3469(4) 0.0587(19) Uani 1 1 d . . . . .
H47A H 0.424983 0.177856 0.363774 0.088 Uiso 1 1 calc R U . . .
H47B H 0.461892 0.244705 0.311151 0.088 Uiso 1 1 calc R U . . .
H47C H 0.330294 0.282609 0.330467 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3442(7) 0.3173(8) 0.4586(4) 0.064(2) Uani 1 1 d . . . . .
H48A H 0.356891 0.355091 0.494917 0.097 Uiso 1 1 calc R U . . .
H48B H 0.359438 0.245570 0.473461 0.097 Uiso 1 1 calc R U . . .
H48C H 0.264833 0.353585 0.443630 0.097 Uiso 1 1 calc R U . . .
C49 C 0.7623(7) 0.2697(7) 0.4956(4) 0.0577(19) Uani 1 1 d . . . . .
C50 C 0.6938(9) 0.2683(9) 0.5562(4) 0.073(3) Uani 1 1 d . . . . .
H50A H 0.725580 0.197477 0.576413 0.109 Uiso 1 1 calc R U . . .
H50B H 0.614057 0.288256 0.543876 0.109 Uiso 1 1 calc R U . . .
H50C H 0.697541 0.318107 0.587573 0.109 Uiso 1 1 calc R U . . .
C51 C 0.8869(9) 0.2339(10) 0.5083(6) 0.089(4) Uani 1 1 d . . . . .
H51A H 0.925338 0.238996 0.467530 0.133 Uiso 1 1 calc R U . . .
H51B H 0.919423 0.160892 0.524815 0.133 Uiso 1 1 calc R U . . .
H51C H 0.897838 0.278460 0.541050 0.133 Uiso 1 1 calc R U . . .
C52 C 0.7073(10) 0.3808(8) 0.4636(5) 0.078(3) Uani 1 1 d . . . . .
H52A H 0.625419 0.401614 0.457414 0.117 Uiso 1 1 calc R U . . .
H52B H 0.743157 0.380914 0.421037 0.117 Uiso 1 1 calc R U . . .
H52C H 0.718481 0.430544 0.492127 0.117 Uiso 1 1 calc R U . . .
C61 C 1.0108(9) -0.1151(7) 0.1933(5) 0.071(3) Uani 1 1 d . . . . .
C62 C 0.9598(12) -0.1786(9) 0.2339(6) 0.089(3) Uani 1 1 d . . . . .
H62A H 0.974904 -0.175253 0.280556 0.134 Uiso 1 1 calc R U . . .
H62B H 0.994815 -0.251925 0.220761 0.134 Uiso 1 1 calc R U . . .
H62C H 0.877195 -0.149285 0.226496 0.134 Uiso 1 1 calc R U . . .
C63 C 0.9842(10) -0.1136(9) 0.1214(5) 0.087(3) Uani 1 1 d . . . . .
H63A H 1.013874 -0.069247 0.096946 0.130 Uiso 1 1 calc R U . . .
H63B H 0.901357 -0.085441 0.115248 0.130 Uiso 1 1 calc R U . . .
H63C H 1.020231 -0.185256 0.105312 0.130 Uiso 1 1 calc R U . . .
C64 C 1.1401(10) -0.1582(9) 0.2046(7) 0.094(4) Uani 1 1 d . . . . .
H64A H 1.170339 -0.114574 0.179863 0.142 Uiso 1 1 calc R U . . .
H64B H 1.177140 -0.230535 0.189866 0.142 Uiso 1 1 calc R U . . .
H64C H 1.155254 -0.156902 0.251465 0.142 Uiso 1 1 calc R U . . .
C65 C 1.0792(8) 0.1616(8) 0.1037(4) 0.062(2) Uani 1 1 d . . . . .
C66 C 1.1090(9) 0.2299(9) 0.1504(4) 0.070(2) Uani 1 1 d . . . . .
H66A H 1.041195 0.272386 0.175829 0.104 Uiso 1 1 calc R U . . .
H66B H 1.134768 0.276211 0.124963 0.104 Uiso 1 1 calc R U . . .
H66C H 1.169964 0.184675 0.180312 0.104 Uiso 1 1 calc R U . . .
C67 C 1.1842(11) 0.0884(11) 0.0699(7) 0.113(5) Uani 1 1 d . . . . .
H67A H 1.163101 0.052453 0.035738 0.170 Uiso 1 1 calc R U . . .
H67B H 1.234706 0.036458 0.101854 0.170 Uiso 1 1 calc R U . . .
H67C H 1.223835 0.128208 0.050042 0.170 Uiso 1 1 calc R U . . .
C68 C 0.9862(11) 0.2362(11) 0.0575(5) 0.097(4) Uani 1 1 d . . . . .
H68A H 0.917902 0.277515 0.082930 0.146 Uiso 1 1 calc R U . . .
H68B H 0.967338 0.195530 0.025462 0.146 Uiso 1 1 calc R U . . .
H68C H 1.013639 0.283544 0.034608 0.146 Uiso 1 1 calc R U . . .
C69 C 1.1288(8) 0.0726(9) 0.3243(4) 0.065(2) Uani 1 1 d . . . . .
C70 C 1.0511(8) 0.0369(9) 0.3664(4) 0.074(3) Uani 1 1 d . . . . .
H70A H 0.971265 0.086707 0.359863 0.111 Uiso 1 1 calc R U . . .
H70B H 1.071523 0.034303 0.412746 0.111 Uiso 1 1 calc R U . . .
H70C H 1.061237 -0.033047 0.353473 0.111 Uiso 1 1 calc R U . . .
C71 C 1.1022(10) 0.1869(10) 0.3361(5) 0.079(3) Uani 1 1 d . . . . .
H71A H 1.022292 0.231084 0.324774 0.119 Uiso 1 1 calc R U . . .
H71B H 1.152151 0.208356 0.308847 0.119 Uiso 1 1 calc R U . . .
H71C H 1.115093 0.194966 0.382448 0.119 Uiso 1 1 calc R U . . .
C72 C 1.2549(9) 0.0024(10) 0.3381(5) 0.080(3) Uani 1 1 d . . . . .
H72A H 1.268844 -0.071385 0.334210 0.119 Uiso 1 1 calc R U . . .
H72B H 1.274098 0.013876 0.382574 0.119 Uiso 1 1 calc R U . . .
H72C H 1.302361 0.019736 0.306392 0.119 Uiso 1 1 calc R U . . .


_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
Sm1 O1 2.387(5) . ?
Sm1 O41 2.426(5) . ?
Sm1 O61 2.429(6) . ?
Sm1 O21 2.456(5) . ?
Sm1 O2 2.735(5) . ?
Sm1 Si1 3.234(2) . ?
Sm1 Sm2 3.4635(6) . ?
Sm2 O61 2.439(5) . ?
Sm2 O41 2.505(4) . ?
Sm2 O21 2.517(6) . ?
Sm2 O24 2.599(6) . ?
Sm2 O42 2.619(5) . ?
Sm2 O62 2.653(5) . ?
Sm2 Si4 3.2438(19) . ?
Sm2 Si2 3.247(2) . ?
Sm2 Si3 3.2475(17) . ?
Si1 O1 1.582(6) . ?
Si1 O3 1.638(7) . ?
Si1 O4 1.647(5) . ?
Si1 O2 1.667(5) . ?
Si2 O21 1.577(5) . ?
Si2 O23 1.615(6) . ?
Si2 O22 1.630(5) . ?
Si2 O24 1.664(7) . ?
Si3 O41 1.580(5) . ?
Si3 O44 1.612(6) . ?
Si3 O43 1.631(5) . ?
Si3 O42 1.673(5) . ?
Si4 O61 1.572(5) . ?
Si4 O63 1.616(5) . ?
Si4 O64 1.637(6) . ?
Si4 O62 1.677(6) . ?
O2 C1 1.433(10) . ?
O3 C5 1.439(8) . ?
O4 C9 1.424(9) . ?
O22 C21 1.428(12) . ?
O23 C25 1.458(9) . ?
O24 C29 1.460(9) . ?
O42 C41 1.462(10) . ?
O43 C45 1.435(9) . ?
O44 C49 1.453(8) . ?
O62 C61 1.462(9) . ?
O63 C65 1.449(10) . ?
O64 C69 1.429(9) . ?
C1 C2 1.486(12) . ?
C1 C2B 1.491(12) . ?
C1 C3 1.532(12) . ?
C1 C3B 1.534(12) . ?
C1 C4 1.596(11) . ?
C1 C4B 1.603(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5 C8 1.513(13) . ?
C5 C7 1.516(14) . ?
C5 C6 1.535(11) . ?
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 C11 1.491(11) . ?
C9 C12 1.509(12) . ?
C9 C10 1.515(10) . ?
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 . ?
C21 C23 1.514(11) . ?
C21 C22 1.531(11) . ?
C21 C24 1.534(16) . ?
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 C28 1.501(16) . ?
C25 C27 1.523(14) . ?
C25 C26 1.525(13) . ?
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 C30 1.474(17) . ?
C29 C32 1.50(2) . ?
C29 C31 1.527(11) . ?
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 . ?
C41 C42 1.505(11) . ?
C41 C44 1.524(11) . ?
C41 C43 1.540(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(12) . ?
C45 C48 1.522(9) . ?
C45 C47 1.539(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 C51 1.493(13) . ?
C49 C50 1.518(11) . ?
C49 C52 1.541(14) . ?
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 . ?
C61 C63 1.508(15) . ?
C61 C62 1.533(14) . ?
C61 C64 1.535(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.489(13) . ?
C65 C68 1.526(15) . ?
C65 C66 1.535(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.522(15) . ?
C69 C72 1.530(13) . ?
C69 C70 1.540(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 Sm1 O41 138.1(2) . . ?
O1 Sm1 O61 91.66(18) . . ?
O41 Sm1 O61 77.51(17) . . ?
O1 Sm1 O21 140.83(17) . . ?
O41 Sm1 O21 76.36(18) . . ?
O61 Sm1 O21 76.77(18) . . ?
O1 Sm1 O2 58.80(16) . . ?
O41 Sm1 O2 120.51(14) . . ?
O61 Sm1 O2 150.14(16) . . ?
O21 Sm1 O2 128.23(17) . . ?
O1 Sm1 Si1 27.84(14) . . ?
O41 Sm1 Si1 137.78(11) . . ?
O61 Sm1 Si1 119.48(13) . . ?
O21 Sm1 Si1 142.17(14) . . ?
O2 Sm1 Si1 31.02(10) . . ?
O1 Sm1 Sm2 136.38(13) . . ?
O41 Sm1 Sm2 46.33(10) . . ?
O61 Sm1 Sm2 44.77(12) . . ?
O21 Sm1 Sm2 46.59(14) . . ?
O2 Sm1 Sm2 163.92(10) . . ?
Si1 Sm1 Sm2 164.06(4) . . ?
O61 Sm2 O41 75.84(16) . . ?
O61 Sm2 O21 75.45(19) . . ?
O41 Sm2 O21 73.86(17) . . ?
O61 Sm2 O24 125.38(19) . . ?
O41 Sm2 O24 113.74(18) . . ?
O21 Sm2 O24 58.72(18) . . ?
O61 Sm2 O42 114.32(16) . . ?
O41 Sm2 O42 59.11(16) . . ?
O21 Sm2 O42 125.38(16) . . ?
O24 Sm2 O42 115.87(16) . . ?
O61 Sm2 O62 58.73(17) . . ?
O41 Sm2 O62 126.77(17) . . ?
O21 Sm2 O62 115.20(17) . . ?
O24 Sm2 O62 114.65(15) . . ?
O42 Sm2 O62 114.65(17) . . ?
O61 Sm2 Si4 27.79(13) . . ?
O41 Sm2 Si4 101.16(12) . . ?
O21 Sm2 Si4 93.29(12) . . ?
O24 Sm2 Si4 123.36(12) . . ?
O42 Sm2 Si4 120.21(12) . . ?
O62 Sm2 Si4 31.04(12) . . ?
O61 Sm2 Si2 101.09(15) . . ?
O41 Sm2 Si2 91.53(14) . . ?
O21 Sm2 Si2 28.31(12) . . ?
O24 Sm2 Si2 30.60(14) . . ?
O42 Sm2 Si2 123.39(12) . . ?
O62 Sm2 Si2 121.39(12) . . ?
Si4 Sm2 Si2 111.84(5) . . ?
O61 Sm2 Si3 93.79(12) . . ?
O41 Sm2 Si3 28.31(12) . . ?
O21 Sm2 Si3 99.40(11) . . ?
O24 Sm2 Si3 119.95(11) . . ?
O42 Sm2 Si3 30.84(12) . . ?
O62 Sm2 Si3 124.83(12) . . ?
Si4 Sm2 Si3 112.05(5) . . ?
Si2 Sm2 Si3 109.63(5) . . ?
O61 Sm2 Sm1 44.53(13) . . ?
O41 Sm2 Sm1 44.45(11) . . ?
O21 Sm2 Sm1 45.13(11) . . ?
O24 Sm2 Sm1 103.53(14) . . ?
O42 Sm2 Sm1 102.76(11) . . ?
O62 Sm2 Sm1 102.86(12) . . ?
Si4 Sm2 Sm1 71.85(4) . . ?
Si2 Sm2 Sm1 72.93(4) . . ?
Si3 Sm2 Sm1 72.11(4) . . ?
O1 Si1 O3 117.7(3) . . ?
O1 Si1 O4 119.2(3) . . ?
O3 Si1 O4 100.9(3) . . ?
O1 Si1 O2 102.4(3) . . ?
O3 Si1 O2 108.2(3) . . ?
O4 Si1 O2 108.0(3) . . ?
O1 Si1 Sm1 44.80(19) . . ?
O3 Si1 Sm1 125.8(2) . . ?
O4 Si1 Sm1 133.1(3) . . ?
O2 Si1 Sm1 57.72(18) . . ?
O21 Si2 O23 116.3(3) . . ?
O21 Si2 O22 117.6(3) . . ?
O23 Si2 O22 105.0(3) . . ?
O21 Si2 O24 101.4(3) . . ?
O23 Si2 O24 111.3(3) . . ?
O22 Si2 O24 104.6(3) . . ?
O21 Si2 Sm2 49.2(2) . . ?
O23 Si2 Sm2 135.1(2) . . ?
O22 Si2 Sm2 119.3(2) . . ?
O24 Si2 Sm2 52.6(2) . . ?
O41 Si3 O44 116.8(3) . . ?
O41 Si3 O43 116.3(3) . . ?
O44 Si3 O43 105.7(2) . . ?
O41 Si3 O42 102.0(2) . . ?
O44 Si3 O42 104.8(3) . . ?
O43 Si3 O42 110.7(3) . . ?
O41 Si3 Sm2 48.75(17) . . ?
O44 Si3 Sm2 121.84(18) . . ?
O43 Si3 Sm2 131.99(19) . . ?
O42 Si3 Sm2 53.36(17) . . ?
O61 Si4 O63 117.2(3) . . ?
O61 Si4 O64 116.6(3) . . ?
O63 Si4 O64 106.2(3) . . ?
O61 Si4 O62 100.8(3) . . ?
O63 Si4 O62 104.7(3) . . ?
O64 Si4 O62 110.6(3) . . ?
O61 Si4 Sm2 46.3(2) . . ?
O63 Si4 Sm2 120.6(2) . . ?
O64 Si4 Sm2 132.96(19) . . ?
O62 Si4 Sm2 54.66(17) . . ?
Si1 O1 Sm1 107.4(3) . . ?
C1 O2 Si1 131.6(4) . . ?
C1 O2 Sm1 137.1(4) . . ?
Si1 O2 Sm1 91.3(2) . . ?
C5 O3 Si1 128.8(5) . . ?
C9 O4 Si1 127.7(5) . . ?
Si2 O21 Sm1 163.3(3) . . ?
Si2 O21 Sm2 102.5(3) . . ?
Sm1 O21 Sm2 88.28(17) . . ?
C21 O22 Si2 130.5(6) . . ?
C25 O23 Si2 130.9(6) . . ?
C29 O24 Si2 129.9(7) . . ?
C29 O24 Sm2 131.8(7) . . ?
Si2 O24 Sm2 96.8(2) . . ?
Si3 O41 Sm1 161.0(3) . . ?
Si3 O41 Sm2 102.9(2) . . ?
Sm1 O41 Sm2 89.22(14) . . ?
C41 O42 Si3 129.8(5) . . ?
C41 O42 Sm2 132.9(5) . . ?
Si3 O42 Sm2 95.8(2) . . ?
C45 O43 Si3 132.0(4) . . ?
C49 O44 Si3 130.0(5) . . ?
Si4 O61 Sm1 159.3(3) . . ?
Si4 O61 Sm2 105.9(3) . . ?
Sm1 O61 Sm2 90.70(17) . . ?
C61 O62 Si4 130.8(5) . . ?
C61 O62 Sm2 133.3(5) . . ?
Si4 O62 Sm2 94.3(2) . . ?
C65 O63 Si4 132.2(5) . . ?
C69 O64 Si4 131.8(5) . . ?
O2 C1 C2 111.9(9) . . ?
O2 C1 C2B 119.0(9) . . ?
O2 C1 C3 111.9(7) . . ?
C2 C1 C3 113.9(9) . . ?
O2 C1 C3B 106.1(9) . . ?
C2B C1 C3B 113.7(9) . . ?
O2 C1 C4 103.7(8) . . ?
C2 C1 C4 109.2(8) . . ?
C3 C1 C4 105.5(8) . . ?
O2 C1 C4B 104.9(8) . . ?
C2B C1 C4B 108.0(9) . . ?
C3B C1 C4B 103.7(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2B H2BA 109.5 . . ?
C1 C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C1 C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3B H3BA 109.5 . . ?
C1 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C1 C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4B H4BA 109.5 . . ?
C1 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C1 C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O3 C5 C8 109.1(7) . . ?
O3 C5 C7 107.0(7) . . ?
C8 C5 C7 112.1(8) . . ?
O3 C5 C6 108.9(6) . . ?
C8 C5 C6 109.1(8) . . ?
C7 C5 C6 110.6(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 108.8(6) . . ?
O4 C9 C12 110.5(8) . . ?
C11 C9 C12 110.5(9) . . ?
O4 C9 C10 105.4(6) . . ?
C11 C9 C10 112.6(8) . . ?
C12 C9 C10 109.0(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C23 110.0(7) . . ?
O22 C21 C22 106.4(8) . . ?
C23 C21 C22 109.2(7) . . ?
O22 C21 C24 110.9(7) . . ?
C23 C21 C24 110.4(9) . . ?
C22 C21 C24 109.9(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C28 109.7(8) . . ?
O23 C25 C27 107.5(7) . . ?
C28 C25 C27 111.9(8) . . ?
O23 C25 C26 104.5(7) . . ?
C28 C25 C26 111.8(9) . . ?
C27 C25 C26 111.0(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 111.7(10) . . ?
O24 C29 C32 105.1(9) . . ?
C30 C29 C32 111.1(10) . . ?
O24 C29 C31 107.2(6) . . ?
C30 C29 C31 111.9(9) . . ?
C32 C29 C31 109.5(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 105.8(7) . . ?
O42 C41 C44 108.0(6) . . ?
C42 C41 C44 111.9(8) . . ?
O42 C41 C43 110.3(7) . . ?
C42 C41 C43 110.7(7) . . ?
C44 C41 C43 110.0(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109.2(7) . . ?
O43 C45 C48 105.6(6) . . ?
C46 C45 C48 110.5(7) . . ?
O43 C45 C47 110.7(6) . . ?
C46 C45 C47 111.3(7) . . ?
C48 C45 C47 109.4(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 105.6(7) . . ?
O44 C49 C50 106.3(7) . . ?
C51 C49 C50 113.8(9) . . ?
O44 C49 C52 110.3(7) . . ?
C51 C49 C52 112.5(9) . . ?
C50 C49 C52 108.1(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C63 108.7(9) . . ?
O62 C61 C62 105.5(6) . . ?
C63 C61 C62 111.2(9) . . ?
O62 C61 C64 109.7(8) . . ?
C63 C61 C64 110.8(8) . . ?
C62 C61 C64 110.8(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C67 106.7(9) . . ?
O63 C65 C68 106.4(7) . . ?
C67 C65 C68 114.3(10) . . ?
O63 C65 C66 112.5(6) . . ?
C67 C65 C66 110.0(9) . . ?
C68 C65 C66 107.0(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C71 109.6(8) . . ?
O64 C69 C72 105.6(7) . . ?
C71 C69 C72 110.6(9) . . ?
O64 C69 C70 109.5(7) . . ?
C71 C69 C70 110.6(7) . . ?
C72 C69 C70 110.9(9) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
O3 Si1 O1 Sm1 -114.1(3) . . . . ?
O4 Si1 O1 Sm1 123.3(3) . . . . ?
O2 Si1 O1 Sm1 4.3(3) . . . . ?
O1 Si1 O2 C1 176.6(6) . . . . ?
O3 Si1 O2 C1 -58.5(6) . . . . ?
O4 Si1 O2 C1 50.0(6) . . . . ?
Sm1 Si1 O2 C1 -179.8(6) . . . . ?
O1 Si1 O2 Sm1 -3.6(3) . . . . ?
O3 Si1 O2 Sm1 121.4(2) . . . . ?
O4 Si1 O2 Sm1 -130.2(3) . . . . ?
O1 Si1 O3 C5 17.9(8) . . . . ?
O4 Si1 O3 C5 149.3(7) . . . . ?
O2 Si1 O3 C5 -97.4(7) . . . . ?
Sm1 Si1 O3 C5 -34.5(8) . . . . ?
O1 Si1 O4 C9 -4.9(8) . . . . ?
O3 Si1 O4 C9 -135.4(6) . . . . ?
O2 Si1 O4 C9 111.2(6) . . . . ?
Sm1 Si1 O4 C9 48.9(8) . . . . ?
O23 Si2 O21 Sm1 102.9(12) . . . . ?
O22 Si2 O21 Sm1 -22.8(13) . . . . ?
O24 Si2 O21 Sm1 -136.1(12) . . . . ?
Sm2 Si2 O21 Sm1 -129.0(13) . . . . ?
O23 Si2 O21 Sm2 -128.0(3) . . . . ?
O22 Si2 O21 Sm2 106.2(3) . . . . ?
O24 Si2 O21 Sm2 -7.1(3) . . . . ?
O21 Si2 O22 C21 80.8(7) . . . . ?
O23 Si2 O22 C21 -50.4(7) . . . . ?
O24 Si2 O22 C21 -167.7(6) . . . . ?
Sm2 Si2 O22 C21 137.3(6) . . . . ?
O21 Si2 O23 C25 35.1(9) . . . . ?
O22 Si2 O23 C25 167.0(8) . . . . ?
O24 Si2 O23 C25 -80.4(8) . . . . ?
Sm2 Si2 O23 C25 -22.5(10) . . . . ?
O21 Si2 O24 C29 173.9(6) . . . . ?
O23 Si2 O24 C29 -61.7(7) . . . . ?
O22 Si2 O24 C29 51.2(7) . . . . ?
Sm2 Si2 O24 C29 167.2(7) . . . . ?
O21 Si2 O24 Sm2 6.8(3) . . . . ?
O23 Si2 O24 Sm2 131.1(2) . . . . ?
O22 Si2 O24 Sm2 -116.0(2) . . . . ?
O44 Si3 O41 Sm1 -18.6(10) . . . . ?
O43 Si3 O41 Sm1 107.3(9) . . . . ?
O42 Si3 O41 Sm1 -132.1(9) . . . . ?
Sm2 Si3 O41 Sm1 -128.7(10) . . . . ?
O44 Si3 O41 Sm2 110.1(3) . . . . ?
O43 Si3 O41 Sm2 -124.0(3) . . . . ?
O42 Si3 O41 Sm2 -3.4(3) . . . . ?
O41 Si3 O42 C41 170.3(6) . . . . ?
O44 Si3 O42 C41 48.1(6) . . . . ?
O43 Si3 O42 C41 -65.4(6) . . . . ?
Sm2 Si3 O42 C41 167.0(7) . . . . ?
O41 Si3 O42 Sm2 3.2(3) . . . . ?
O44 Si3 O42 Sm2 -118.9(2) . . . . ?
O43 Si3 O42 Sm2 127.6(2) . . . . ?
O41 Si3 O43 C45 35.4(7) . . . . ?
O44 Si3 O43 C45 166.7(6) . . . . ?
O42 Si3 O43 C45 -80.4(7) . . . . ?
Sm2 Si3 O43 C45 -21.6(8) . . . . ?
O41 Si3 O44 C49 76.6(6) . . . . ?
O43 Si3 O44 C49 -54.5(7) . . . . ?
O42 Si3 O44 C49 -171.5(6) . . . . ?
Sm2 Si3 O44 C49 132.8(5) . . . . ?
O63 Si4 O61 Sm1 -34.6(10) . . . . ?
O64 Si4 O61 Sm1 92.8(9) . . . . ?
O62 Si4 O61 Sm1 -147.5(9) . . . . ?
Sm2 Si4 O61 Sm1 -142.1(10) . . . . ?
O63 Si4 O61 Sm2 107.4(3) . . . . ?
O64 Si4 O61 Sm2 -125.2(3) . . . . ?
O62 Si4 O61 Sm2 -5.4(3) . . . . ?
O61 Si4 O62 C61 171.7(8) . . . . ?
O63 Si4 O62 C61 49.6(8) . . . . ?
O64 Si4 O62 C61 -64.4(8) . . . . ?
Sm2 Si4 O62 C61 166.9(8) . . . . ?
O61 Si4 O62 Sm2 4.8(3) . . . . ?
O63 Si4 O62 Sm2 -117.3(3) . . . . ?
O64 Si4 O62 Sm2 128.7(2) . . . . ?
O61 Si4 O63 C65 73.1(8) . . . . ?
O64 Si4 O63 C65 -59.2(8) . . . . ?
O62 Si4 O63 C65 -176.3(7) . . . . ?
Sm2 Si4 O63 C65 126.3(7) . . . . ?
O61 Si4 O64 C69 26.7(9) . . . . ?
O63 Si4 O64 C69 159.3(8) . . . . ?
O62 Si4 O64 C69 -87.6(8) . . . . ?
Sm2 Si4 O64 C69 -27.2(10) . . . . ?
Si1 O2 C1 C2 157.9(7) . . . . ?
Sm1 O2 C1 C2 -21.9(10) . . . . ?
Si1 O2 C1 C2B -30.9(11) . . . . ?
Sm1 O2 C1 C2B 149.4(8) . . . . ?
Si1 O2 C1 C3 28.7(9) . . . . ?
Sm1 O2 C1 C3 -151.0(6) . . . . ?
Si1 O2 C1 C3B -160.5(8) . . . . ?
Sm1 O2 C1 C3B 19.7(10) . . . . ?
Si1 O2 C1 C4 -84.5(8) . . . . ?
Sm1 O2 C1 C4 95.7(7) . . . . ?
Si1 O2 C1 C4B 90.1(9) . . . . ?
Sm1 O2 C1 C4B -89.7(9) . . . . ?
Si1 O3 C5 C8 -76.1(9) . . . . ?
Si1 O3 C5 C7 162.4(7) . . . . ?
Si1 O3 C5 C6 42.9(11) . . . . ?
Si1 O4 C9 C11 64.8(9) . . . . ?
Si1 O4 C9 C12 -56.7(9) . . . . ?
Si1 O4 C9 C10 -174.3(6) . . . . ?
Si2 O22 C21 C23 83.0(9) . . . . ?
Si2 O22 C21 C22 -158.9(6) . . . . ?
Si2 O22 C21 C24 -39.3(9) . . . . ?
Si2 O23 C25 C28 40.1(10) . . . . ?
Si2 O23 C25 C27 -81.8(11) . . . . ?
Si2 O23 C25 C26 160.2(8) . . . . ?
Si2 O24 C29 C30 35.3(11) . . . . ?
Sm2 O24 C29 C30 -161.9(7) . . . . ?
Si2 O24 C29 C32 155.9(8) . . . . ?
Sm2 O24 C29 C32 -41.3(11) . . . . ?
Si2 O24 C29 C31 -87.6(11) . . . . ?
Sm2 O24 C29 C31 75.1(11) . . . . ?
Si3 O42 C41 C42 154.5(6) . . . . ?
Sm2 O42 C41 C42 -43.2(9) . . . . ?
Si3 O42 C41 C44 -85.5(8) . . . . ?
Sm2 O42 C41 C44 76.8(8) . . . . ?
Si3 O42 C41 C43 34.7(9) . . . . ?
Sm2 O42 C41 C43 -163.0(5) . . . . ?
Si3 O43 C45 C46 -78.1(8) . . . . ?
Si3 O43 C45 C48 163.1(6) . . . . ?
Si3 O43 C45 C47 44.8(9) . . . . ?
Si3 O44 C49 C51 -147.7(7) . . . . ?
Si3 O44 C49 C50 91.0(8) . . . . ?
Si3 O44 C49 C52 -25.9(9) . . . . ?
Si4 O62 C61 C63 -83.3(10) . . . . ?
Sm2 O62 C61 C63 78.6(9) . . . . ?
Si4 O62 C61 C62 157.4(7) . . . . ?
Sm2 O62 C61 C62 -40.7(12) . . . . ?
Si4 O62 C61 C64 38.0(12) . . . . ?
Sm2 O62 C61 C64 -160.1(7) . . . . ?
Si4 O63 C65 C67 125.9(9) . . . . ?
Si4 O63 C65 C68 -111.7(8) . . . . ?
Si4 O63 C65 C66 5.2(12) . . . . ?
Si4 O64 C69 C71 -76.2(10) . . . . ?
Si4 O64 C69 C72 164.7(7) . . . . ?
Si4 O64 C69 C70 45.3(12) . . . . ?

_refine_diff_density_max         2.033
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_dt247
_database_code_depnum_ccdc_archive 'CCDC 1895387'
loop_
_audit_author_name
_audit_author_address
'Marinella Mazzanti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT973_dt247               
;
PROBLEM: Check Calcd Positive Resid. Density on       Yb1       1.51 eA-3  
RESPONSE: This sort of residual density is almost ignorable and quite common 
          in structures containing Ytterbium atoms.
		  This residual density is not certainly due to 
		  wrongly assigned atom types or caused by unaccounted for twinning.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H134 O22 Si4 Yb2'
_chemical_formula_sum            'C58 H134 O22 Si4 Yb2'
_chemical_formula_weight         1642.08
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5823(14)
_cell_length_b                   14.4327(18)
_cell_length_c                   16.330(3)
_cell_angle_alpha                64.364(11)
_cell_angle_beta                 85.709(14)
_cell_angle_gamma                83.694(12)
_cell_volume                     2022.8(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    42
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8604.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24632
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5732
_reflns_number_total             7397
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.5429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB)
2.b Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
  C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56048(3) 0.60980(2) 0.40127(2) 0.01499(9) Uani 1 1 d . . . . .
Si1 Si 0.4289(2) 0.88466(14) 0.29314(13) 0.0181(4) Uani 1 1 d . . . . .
Si2 Si 0.6593(2) 0.52365(14) 0.22211(13) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.4716(4) 0.7645(3) 0.3344(3) 0.0178(11) Uani 1 1 d . . . . .
O1A O 0.8022(4) 0.6511(3) 0.3839(3) 0.0225(11) Uani 1 1 d . . . . .
O2 O 0.3150(5) 0.9073(3) 0.3643(3) 0.0267(12) Uani 1 1 d . . . . .
O2A O 0.6243(5) 0.6696(3) 0.5125(3) 0.0216(11) Uani 1 1 d . . . . .
O3 O 0.5593(5) 0.9534(3) 0.2844(3) 0.0254(12) Uani 1 1 d . . . . .
O3A O 0.3735(4) 0.5476(3) 0.4869(3) 0.0168(11) Uani 1 1 d . . . . .
O4 O 0.3628(5) 0.9325(3) 0.1919(3) 0.0225(11) Uani 1 1 d . . . . .
O21 O 0.6012(4) 0.5693(3) 0.2922(3) 0.0204(11) Uani 1 1 d . . . . .
O22 O 0.7917(4) 0.5820(3) 0.1575(3) 0.0218(11) Uani 1 1 d . . . . .
O23 O 0.5430(4) 0.5268(3) 0.1525(3) 0.0225(11) Uani 1 1 d . . . . .
O24 O 0.7243(5) 0.4050(3) 0.2843(3) 0.0234(12) Uani 1 1 d . . . . .
C1 C 0.2597(9) 1.0033(6) 0.3671(6) 0.038(2) Uani 1 1 d . . . . .
C1A C 0.9147(7) 0.6129(6) 0.3394(5) 0.0301(19) Uani 1 1 d . . . . .
H1AA H 0.963139 0.550077 0.384570 0.045 Uiso 1 1 calc GR . . . .
H1AB H 0.981481 0.665403 0.310096 0.045 Uiso 1 1 calc GR . . . .
H1AC H 0.875728 0.597165 0.293519 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.1148(9) 0.9838(8) 0.4124(6) 0.078(4) Uani 1 1 d . . . . .
H2A H 0.056844 0.963152 0.377153 0.117 Uiso 1 1 calc GR . . . .
H2B H 0.070642 1.046943 0.415134 0.117 Uiso 1 1 calc GR . . . .
H2C H 0.123506 0.928594 0.474098 0.117 Uiso 1 1 calc GR . . . .
C2A C 0.8543(7) 0.6821(5) 0.4478(5) 0.0306(19) Uani 1 1 d . . . . .
H2AA H 0.930687 0.727886 0.418825 0.037 Uiso 1 1 calc R . . . .
H2AB H 0.892578 0.620691 0.500718 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3550(11) 1.0253(8) 0.4256(8) 0.081(4) Uani 1 1 d . . . . .
H3A H 0.357607 0.968182 0.486542 0.122 Uiso 1 1 calc GR . . . .
H3B H 0.318880 1.089353 0.429848 0.122 Uiso 1 1 calc GR . . . .
H3C H 0.450031 1.032626 0.398144 0.122 Uiso 1 1 calc GR . . . .
C3A C 0.7358(7) 0.7382(5) 0.4786(5) 0.0298(19) Uani 1 1 d . . . . .
H3AA H 0.766553 0.754345 0.527126 0.036 Uiso 1 1 calc R . . . .
H3AB H 0.703164 0.803466 0.427190 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2446(9) 1.0923(6) 0.2723(5) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.336674 1.102353 0.240721 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.207818 1.155541 0.277745 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.179750 1.075996 0.237716 0.074 Uiso 1 1 calc GR . . . .
C4A C 0.5078(7) 0.7143(5) 0.5505(5) 0.0273(18) Uani 1 1 d . . . . .
H4AA H 0.461425 0.774464 0.501451 0.041 Uiso 1 1 calc GR . . . .
H4AB H 0.543752 0.735586 0.593827 0.041 Uiso 1 1 calc GR . . . .
H4AC H 0.440198 0.662857 0.581813 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.6724(8) 0.9909(6) 0.2167(5) 0.0290(19) Uani 1 1 d . . . . .
C5A C 0.2404(7) 0.6039(5) 0.4851(5) 0.0247(18) Uani 1 1 d . . . . .
H5AA H 0.247729 0.677156 0.445421 0.037 Uiso 1 1 calc GR . . . .
H5AB H 0.212312 0.595303 0.546743 0.037 Uiso 1 1 calc GR . . . .
H5AC H 0.169920 0.577661 0.461909 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.7899(8) 1.0060(7) 0.2653(6) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.754374 1.051377 0.294098 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.865874 1.037283 0.221465 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.825820 0.939023 0.311869 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.6151(9) 1.0934(6) 0.1419(6) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.534683 1.082062 0.114656 0.073 Uiso 1 1 calc GR . . . .
H7B H 0.688707 1.121502 0.095123 0.073 Uiso 1 1 calc GR . . . .
H7C H 0.585135 1.142248 0.168095 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.7189(9) 0.9136(6) 0.1781(6) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.744575 0.846186 0.227777 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.800348 0.936894 0.136714 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.641883 0.907845 0.144768 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.2624(7) 0.8920(5) 0.1568(5) 0.0240(17) Uani 1 1 d . . . . .
C10 C 0.1863(8) 0.9832(5) 0.0815(5) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.137436 1.029175 0.106401 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.117811 0.958538 0.055578 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.254348 1.020886 0.034022 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.3441(9) 0.8226(6) 0.1177(5) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.407507 0.863299 0.068279 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.278293 0.793223 0.094290 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.399088 0.766819 0.165579 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.1570(8) 0.8317(6) 0.2306(5) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.086093 0.810294 0.203542 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.111054 0.875549 0.258464 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.206186 0.770500 0.277083 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.8085(7) 0.6669(5) 0.0693(5) 0.0230(17) Uani 1 1 d . . . . .
C22 C 0.9323(8) 0.7204(6) 0.0764(6) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.906866 0.752718 0.117905 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.956692 0.773316 0.016177 0.056 Uiso 1 1 calc GR . . . .
H22C H 1.013130 0.669541 0.099711 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.6754(7) 0.7427(5) 0.0449(6) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.595933 0.707192 0.041605 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.690592 0.800933 -0.014004 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.654854 0.768089 0.091709 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.8375(9) 0.6227(6) 0.0000(5) 0.048(2) Uani 1 1 d . . . . .
H24A H 0.923009 0.575336 0.015715 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.850247 0.678925 -0.060500 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.758089 0.585270 0.000177 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.4008(7) 0.4961(5) 0.1631(5) 0.0222(17) Uani 1 1 d . . . . .
C26 C 0.3315(7) 0.5629(5) 0.0727(5) 0.0274(18) Uani 1 1 d . . . . .
H26A H 0.328514 0.635647 0.060847 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.235664 0.543837 0.075224 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.385830 0.552046 0.023764 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.4092(7) 0.3829(5) 0.1815(5) 0.0300(19) Uani 1 1 d . . . . .
H27A H 0.457559 0.373767 0.130046 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.314147 0.360650 0.189333 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.461418 0.341272 0.236848 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.3186(7) 0.5142(6) 0.2404(5) 0.0307(19) Uani 1 1 d . . . . .
H28A H 0.363736 0.470825 0.298155 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.221855 0.496429 0.243728 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.317868 0.586931 0.228338 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.8302(8) 0.3352(5) 0.2675(5) 0.0294(19) Uani 1 1 d . . . . .
C30 C 0.9744(8) 0.3673(6) 0.2733(7) 0.049(3) Uani 1 1 d . . . . .
H30A H 0.987789 0.434947 0.223211 0.074 Uiso 1 1 calc GR . . . .
H30B H 1.047552 0.316279 0.269128 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.980477 0.371161 0.331380 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.8123(8) 0.3360(6) 0.1749(5) 0.038(2) Uani 1 1 d . . . . .
H31A H 0.719586 0.314238 0.173294 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.885348 0.288434 0.165071 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.820440 0.405881 0.127025 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.8078(9) 0.2281(5) 0.3430(5) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.819050 0.228047 0.402214 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.877068 0.177022 0.335294 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.712937 0.210596 0.340017 0.065 Uiso 1 1 calc GR . . . .


_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 Yb1 3.6320(9) 2_666 ?
Yb1 O1 2.125(4) . ?
Yb1 O1A 2.421(4) . ?
Yb1 O2A 2.461(5) . ?
Yb1 O3A 2.272(4) 2_666 ?
Yb1 O3A 2.205(4) . ?
Yb1 O21 2.101(4) . ?
Si1 O1 1.582(4) . ?
Si1 O2 1.646(5) . ?
Si1 O3 1.641(5) . ?
Si1 O4 1.638(5) . ?
Si2 O21 1.591(5) . ?
Si2 O22 1.643(5) . ?
Si2 O23 1.634(5) . ?
Si2 O24 1.646(4) . ?
O1A C1A 1.447(8) . ?
O1A C2A 1.439(8) . ?
O2 C1 1.447(8) . ?
O2A C3A 1.448(8) . ?
O2A C4A 1.460(7) . ?
O3 C5 1.456(8) . ?
O3A C5A 1.430(7) . ?
O4 C9 1.446(8) . ?
O22 C21 1.442(8) . ?
O23 C25 1.455(8) . ?
O24 C29 1.447(7) . ?
C1 C2 1.518(11) . ?
C1 C3 1.518(12) . ?
C1 C4 1.529(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.504(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 C6 1.511(10) . ?
C5 C7 1.529(10) . ?
C5 C8 1.516(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 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 C10 1.516(9) . ?
C9 C11 1.525(10) . ?
C9 C12 1.528(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 . ?
C21 C22 1.521(10) . ?
C21 C23 1.542(9) . ?
C21 C24 1.518(10) . ?
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 C26 1.525(9) . ?
C25 C27 1.522(9) . ?
C25 C28 1.541(9) . ?
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 C30 1.527(10) . ?
C29 C31 1.529(10) . ?
C29 C32 1.530(10) . ?
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 . ?

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 Yb1 Yb1 131.32(11) . 2_666 ?
O1 Yb1 O1A 96.11(16) . . ?
O1 Yb1 O2A 82.60(16) . . ?
O1 Yb1 O3A 96.48(15) . . ?
O1 Yb1 O3A 161.08(15) . 2_666 ?
O1A Yb1 Yb1 121.29(11) . 2_666 ?
O1A Yb1 O2A 66.87(15) . . ?
O2A Yb1 Yb1 84.91(10) . 2_666 ?
O3A Yb1 Yb1 36.41(10) . 2_666 ?
O3A Yb1 Yb1 35.17(10) 2_666 2_666 ?
O3A Yb1 O1A 88.86(15) 2_666 . ?
O3A Yb1 O1A 151.18(16) . . ?
O3A Yb1 O2A 89.22(16) . . ?
O3A Yb1 O2A 82.61(15) 2_666 . ?
O3A Yb1 O3A 71.58(16) . 2_666 ?
O21 Yb1 Yb1 109.37(12) . 2_666 ?
O21 Yb1 O1 101.70(17) . . ?
O21 Yb1 O1A 87.36(16) . . ?
O21 Yb1 O2A 154.22(15) . . ?
O21 Yb1 O3A 115.16(17) . . ?
O21 Yb1 O3A 96.75(16) . 2_666 ?
O1 Si1 O2 108.0(2) . . ?
O1 Si1 O3 113.7(2) . . ?
O1 Si1 O4 114.1(3) . . ?
O3 Si1 O2 104.6(3) . . ?
O4 Si1 O2 109.9(2) . . ?
O4 Si1 O3 106.1(2) . . ?
O21 Si2 O22 113.7(3) . . ?
O21 Si2 O23 114.6(2) . . ?
O21 Si2 O24 105.8(2) . . ?
O22 Si2 O24 105.2(2) . . ?
O23 Si2 O22 105.7(2) . . ?
O23 Si2 O24 111.6(3) . . ?
Si1 O1 Yb1 169.0(3) . . ?
C1A O1A Yb1 125.5(4) . . ?
C2A O1A Yb1 118.4(4) . . ?
C2A O1A C1A 111.9(5) . . ?
C1 O2 Si1 130.7(5) . . ?
C3A O2A Yb1 112.4(4) . . ?
C3A O2A C4A 110.3(5) . . ?
C4A O2A Yb1 115.6(4) . . ?
C5 O3 Si1 132.6(5) . . ?
Yb1 O3A Yb1 108.42(16) . 2_666 ?
C5A O3A Yb1 124.4(4) . 2_666 ?
C5A O3A Yb1 126.0(4) . . ?
C9 O4 Si1 129.7(4) . . ?
Si2 O21 Yb1 167.8(3) . . ?
C21 O22 Si2 136.1(4) . . ?
C25 O23 Si2 134.7(4) . . ?
C29 O24 Si2 133.7(4) . . ?
O2 C1 C2 105.5(7) . . ?
O2 C1 C3 107.6(6) . . ?
O2 C1 C4 112.5(6) . . ?
C2 C1 C3 110.1(8) . . ?
C2 C1 C4 108.8(7) . . ?
C3 C1 C4 112.2(8) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1A C2A H2AA 109.9 . . ?
O1A C2A H2AB 109.9 . . ?
O1A C2A C3A 108.9(6) . . ?
H2AA C2A H2AB 108.3 . . ?
C3A C2A H2AA 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2A C3A C2A 106.3(5) . . ?
O2A C3A H3AA 110.5 . . ?
O2A C3A H3AB 110.5 . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
H3AA C3A H3AB 108.7 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2A C4A H4AA 109.5 . . ?
O2A C4A H4AB 109.5 . . ?
O2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O3 C5 C6 106.0(6) . . ?
O3 C5 C7 107.0(6) . . ?
O3 C5 C8 110.4(6) . . ?
C6 C5 C7 111.3(7) . . ?
C6 C5 C8 111.4(7) . . ?
C8 C5 C7 110.6(7) . . ?
O3A C5A H5AA 109.5 . . ?
O3A C5A H5AB 109.5 . . ?
O3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 107.2(6) . . ?
O4 C9 C11 107.8(6) . . ?
O4 C9 C12 111.6(6) . . ?
C10 C9 C11 109.8(6) . . ?
C10 C9 C12 109.9(6) . . ?
C11 C9 C12 110.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 105.8(6) . . ?
O22 C21 C23 111.0(5) . . ?
O22 C21 C24 107.9(6) . . ?
C22 C21 C23 110.1(6) . . ?
C24 C21 C22 111.9(6) . . ?
C24 C21 C23 110.1(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 105.9(5) . . ?
O23 C25 C27 108.4(5) . . ?
O23 C25 C28 111.3(6) . . ?
C26 C25 C28 110.1(6) . . ?
C27 C25 C26 110.2(6) . . ?
C27 C25 C28 110.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 108.2(6) . . ?
O24 C29 C31 111.1(6) . . ?
O24 C29 C32 105.6(6) . . ?
C30 C29 C31 111.2(6) . . ?
C30 C29 C32 110.8(7) . . ?
C31 C29 C32 109.8(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Yb1 O1A C2A C3A -31.6(7) . . . . ?
Yb1 O2A C3A C2A -53.6(6) . . . . ?
Si1 O2 C1 C2 152.0(6) . . . . ?
Si1 O2 C1 C3 -90.6(8) . . . . ?
Si1 O2 C1 C4 33.5(10) . . . . ?
Si1 O3 C5 C6 -155.1(5) . . . . ?
Si1 O3 C5 C7 86.1(7) . . . . ?
Si1 O3 C5 C8 -34.3(9) . . . . ?
Si1 O4 C9 C10 152.9(5) . . . . ?
Si1 O4 C9 C11 -89.0(6) . . . . ?
Si1 O4 C9 C12 32.5(8) . . . . ?
Si2 O22 C21 C22 145.1(5) . . . . ?
Si2 O22 C21 C23 25.7(9) . . . . ?
Si2 O22 C21 C24 -95.0(7) . . . . ?
Si2 O23 C25 C26 154.6(5) . . . . ?
Si2 O23 C25 C27 -87.3(7) . . . . ?
Si2 O23 C25 C28 34.9(8) . . . . ?
Si2 O24 C29 C30 77.9(8) . . . . ?
Si2 O24 C29 C31 -44.4(9) . . . . ?
Si2 O24 C29 C32 -163.4(5) . . . . ?
O1 Si1 O2 C1 169.2(6) . . . . ?
O1 Si1 O3 C5 82.1(6) . . . . ?
O1 Si1 O4 C9 42.6(6) . . . . ?
O1A C2A C3A O2A 54.6(7) . . . . ?
O2 Si1 O1 Yb1 -91.5(14) . . . . ?
O2 Si1 O3 C5 -160.4(5) . . . . ?
O2 Si1 O4 C9 -78.8(5) . . . . ?
O3 Si1 O1 Yb1 24.1(15) . . . . ?
O3 Si1 O2 C1 47.7(7) . . . . ?
O3 Si1 O4 C9 168.6(5) . . . . ?
O4 Si1 O1 Yb1 146.0(14) . . . . ?
O4 Si1 O2 C1 -65.8(7) . . . . ?
O4 Si1 O3 C5 -44.2(6) . . . . ?
O21 Si2 O22 C21 -92.3(6) . . . . ?
O21 Si2 O23 C25 -49.2(6) . . . . ?
O21 Si2 O24 C29 -155.3(6) . . . . ?
O22 Si2 O21 Yb1 -81.5(13) . . . . ?
O22 Si2 O23 C25 -175.2(5) . . . . ?
O22 Si2 O24 C29 -34.7(7) . . . . ?
O23 Si2 O21 Yb1 156.7(13) . . . . ?
O23 Si2 O22 C21 34.3(7) . . . . ?
O23 Si2 O24 C29 79.4(7) . . . . ?
O24 Si2 O21 Yb1 33.3(14) . . . . ?
O24 Si2 O22 C21 152.5(6) . . . . ?
O24 Si2 O23 C25 71.0(6) . . . . ?
C1A O1A C2A C3A 169.9(6) . . . . ?
C4A O2A C3A C2A 175.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aw175
_database_code_depnum_ccdc_archive 'CCDC 1895386'
loop_
_audit_author_name
_audit_author_address
'Marinella Mazzanti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H216 O36 Si8 Yb4, 1[C6H14]'
_chemical_formula_sum            'C98 H216 O36 Si8 Yb4'
_chemical_formula_weight         2887.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H230 O36 Si8 Yb4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1265(2)
_cell_length_b                   15.6137(3)
_cell_length_c                   18.8708(4)
_cell_angle_alpha                72.6073(17)
_cell_angle_beta                 80.2421(15)
_cell_angle_gamma                79.3717(13)
_cell_volume                     3600.41(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21837
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      76.3010
_cell_measurement_theta_min      4.1890
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 10 0.1821
-5 -7 3 0.1676
-7 -6 0 0.1592
-6 -1 -10 0.1296
-3 1 -10 0.1250
0 4 -9 0.1368
6 7 -2 0.1902
7 2 9 0.1693
-4 5 9 0.1451
-6 1 8 0.1611
-6 -5 4 0.1710
-4 -10 -3 0.1509
0 -9 -7 0.1286
3 -7 -9 0.1338
6 2 -7 0.1783
-1 9 8 0.1434
3 -9 -1 0.1587
6 -6 -2 0.1586
8 -2 -3 0.1764
0 9 -1 0.1542
-3 8 1 0.1349
-5 7 2 0.1377
-8 2 3 0.1747
-3 5 -7 0.1298
-6 3 -7 0.1394
-8 -1 -5 0.1686
8 0 5 0.1717
5 -4 7 0.1762
4 8 9 0.1613
1 5 12 0.1612
-3 0 11 0.1682
-4 -7 -10 0.1358
-1 -4 -12 0.1328
2 0 -11 0.1482

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.276
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.7729 -1.1280 10.4145 0.5903 0.7698 0.2428
-5.4809 -6.5212 3.2499 0.0366 0.0469 0.9982
-7.1335 -6.4078 -0.4543 -0.1802 -0.2359 0.9549
-5.5091 -0.6692 -9.9900 -0.6082 -0.7933 0.0290
-3.3756 1.4920 -10.4053 -0.5811 -0.7577 -0.2972
0.2667 4.2609 -9.0405 -0.4339 -0.5654 -0.7015
6.0357 6.5760 -2.2154 0.0260 0.0348 -0.9991
6.5943 2.0589 9.1244 0.5901 0.7699 -0.2429
-3.8029 5.0993 8.8086 -0.6144 0.7190 0.3249
-5.5444 0.7490 7.8145 -0.4583 0.5367 0.7085
-6.0970 -4.8792 4.3046 -0.1308 0.1538 0.9794
-3.6036 -9.7521 -2.6212 0.3721 -0.4347 0.8201
0.2903 -9.1939 -7.2941 0.6230 -0.7286 0.2845
2.7726 -6.7150 -8.6762 0.6441 -0.7536 -0.1316
6.0056 1.5615 -6.6802 0.3411 -0.3998 -0.8508
-0.9850 8.6684 7.8075 -0.6399 0.7485 -0.1739
3.0000 -9.0000 -1.0000 0.9528 -0.2406 0.3393
6.0000 -6.0000 -2.0000 0.9877 -0.2217 -0.1347
8.0000 -2.0000 -3.0000 0.8532 -0.1902 -0.6007
0.0000 9.0000 -0.9999 -0.7031 0.1216 -0.6534
-3.0000 8.0000 1.0000 -0.8763 0.2190 -0.2715
-5.0000 7.0000 2.0000 -0.9712 0.2524 -0.0089
-8.0000 2.0000 3.0000 -0.8532 0.1902 0.6007
-3.0000 5.0000 -7.0000 -0.7644 -0.4298 -0.4155
-6.0000 3.0000 -7.0000 -0.8905 -0.5001 -0.0527
-8.0000 -1.0000 -5.0000 -0.7413 -0.4586 0.4567
8.0000 0.0000 5.0000 0.8178 0.4370 -0.3889
5.0000 -4.0000 7.0000 0.8740 0.4695 0.1963
4.0000 8.0000 9.0000 -0.1075 0.8660 -0.4545
1.0000 5.0000 12.0000 -0.1131 0.9931 0.1063
-3.0000 -0.0000 11.0000 -0.1175 0.7759 0.7048
-4.0000 -7.0000 -10.0000 0.0163 -0.9173 0.3433
-1.0000 -4.0000 -12.0000 0.0366 -0.9714 -0.1741
2.0000 0.0000 -11.0000 0.0244 -0.7849 -0.6290

_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -85.00   1.00    1.00    --  -42.88 -99.00 120.00   28
  2  ω   -112.00 -19.00   1.00    1.00    --  -42.88 -57.00 -30.00   93
  3  ω   -124.00 -84.00   1.00    1.00    --  -42.88 -99.00  90.00   40
  4  ω   -117.00 -81.00   1.00    1.00    --  -42.88 -99.00  30.00   36
  5  ω    -70.00  29.00   1.00    1.00    --  -42.88  57.00 120.00   99
  6  ω     25.00  96.00   1.00    1.00    --   42.88-125.00 -60.00   71
  7  ω     24.00  71.00   1.00    1.00    --   42.88-125.00-150.00   47
  8  ω     78.00 138.00   1.00    4.00    --  112.00 -45.00  30.00   60
  9  ω     44.00 119.00   1.00    4.00    --  112.00 -61.00 -60.00   75
 10  ω     64.00  94.00   1.00    4.00    --  112.00 -77.00  90.00   30
 11  ω     53.00  82.00   1.00    4.00    --  112.00 -94.00  30.00   29
 12  ω     45.00  79.00   1.00    4.00    --  112.00 -61.00 150.00   34
 13  ω     90.00 125.00   1.00    4.00    --  112.00  61.00  60.00   35
 14  ω     84.00 111.00   1.00    4.00    --  112.00-111.00  60.00   27
 15  ω     36.00  62.00   1.00    4.00    --  112.00-111.00-150.00   26
 16  ω     38.00 127.00   1.00    4.00    --  112.00 -30.00 150.00   89
 17  ω     95.00 166.00   1.00    4.00    --  112.00  45.00 120.00   71
 18  ω     86.00 113.00   1.00    4.00    --  112.00-111.00 120.00   27
 19  ω     76.00 105.00   1.00    4.00    --  112.00 -94.00-120.00   29
 20  ω     97.00 128.00   1.00    4.00    --  112.00 -61.00-180.00   31
 21  ω     37.00 131.00   1.00    4.00    --  112.00 -30.00 -90.00   94
 22  ω     79.00 113.00   1.00    4.00    --  112.00-111.00   0.00   34
 23  ω     41.00 113.00   1.00    4.00    --  112.00-111.00-180.00   72
 24  ω     36.00 113.00   1.00    4.00    --  112.00-111.00  90.00   77
 25  ω    116.00 167.00   1.00    4.00    --  112.00  45.00 -90.00   51
 26  ω     98.00 139.00   1.00    4.00    --  112.00 -61.00 150.00   41
 27  ω    101.00 126.00   1.00    4.00    --  112.00 -77.00  90.00   25
 28  ω     56.00 113.00   1.00    4.00    --  112.00-111.00-120.00   57
 29  ω     36.00 112.00   1.00    4.00    --  112.00-111.00 -30.00   76
 30  ω    125.00 175.00   1.00    4.00    --  112.00 111.00-150.00   50
 31  ω     38.00 172.00   1.00    4.00    --  112.00   0.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0930348000
_diffrn_orient_matrix_UB_12      -0.0764875000
_diffrn_orient_matrix_UB_13      0.0146951000
_diffrn_orient_matrix_UB_21      0.0090014000
_diffrn_orient_matrix_UB_22      0.0216241000
_diffrn_orient_matrix_UB_23      0.0729951000
_diffrn_orient_matrix_UB_31      -0.0757483000
_diffrn_orient_matrix_UB_32      -0.0677742000
_diffrn_orient_matrix_UB_33      0.0434139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14260
_reflns_number_total             14966
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         14966
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46A-C45 \\sim C46B-C45 \\sim C47A-C45 \\sim C47B-C45 \\sim C48A-C45 \\sim
C48B-C45
 with sigma of 0.02
 C46A-C47A \\sim C47A-C48A \\sim C48A-C46A \\sim C46B-C47B \\sim C47B-C48B
\\sim C48B-C46B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C46A \\sim C46B \\sim C47A \\sim C47B \\sim C48A \\sim C48B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F),
 C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C48A(H48A,H48B,H48C), C48B(H48D,
 H48E,H48F), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.57428(2) 0.41931(2) 0.37166(2) 0.02140(3) Uani 1 1 d . . . . .
Yb2 Yb 0.74777(2) 0.27948(2) 0.29083(2) 0.02267(3) Uani 1 1 d . . . . .
Si1 Si 0.45483(4) 0.35430(3) 0.27768(3) 0.02379(9) Uani 1 1 d . . . . .
Si2 Si 0.80314(4) 0.49026(3) 0.25227(3) 0.02426(9) Uani 1 1 d . . . . .
Si3 Si 0.72226(4) 0.21592(3) 0.47780(3) 0.02432(9) Uani 1 1 d . . . . .
Si4 Si 0.86467(4) 0.15923(3) 0.14574(3) 0.02916(10) Uani 1 1 d . . . . .
O1 O 0.56321(10) 0.31635(9) 0.31123(7) 0.0257(2) Uani 1 1 d . . . . .
O1A O 0.59890(10) 0.52619(9) 0.42620(8) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.43279(10) 0.45310(9) 0.30048(7) 0.0265(2) Uani 1 1 d . . . . .
O2A O 0.55301(10) 0.57669(9) 0.52865(7) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.36078(10) 0.29513(9) 0.31448(8) 0.0298(3) Uani 1 1 d . . . . .
O4 O 0.45615(11) 0.38160(10) 0.18832(7) 0.0306(3) Uani 1 1 d . . . . .
O21 O 0.69153(10) 0.45901(9) 0.28352(7) 0.0283(3) Uani 1 1 d . . . . .
O22 O 0.85077(11) 0.53214(9) 0.30611(8) 0.0315(3) Uani 1 1 d . . . . .
O23 O 0.80799(11) 0.56140(10) 0.16967(8) 0.0316(3) Uani 1 1 d . . . . .
O24 O 0.87594(10) 0.39123(9) 0.25170(7) 0.0275(3) Uani 1 1 d . . . . .
O41 O 0.68074(11) 0.31293(9) 0.42705(7) 0.0290(3) Uani 1 1 d . . . . .
O42 O 0.78334(10) 0.16490(9) 0.41318(7) 0.0269(2) Uani 1 1 d . . . . .
O43 O 0.79889(11) 0.21696(9) 0.53635(7) 0.0309(3) Uani 1 1 d . . . . .
O44 O 0.63334(11) 0.15462(9) 0.52629(7) 0.0289(3) Uani 1 1 d . . . . .
O61 O 0.79250(11) 0.20244(10) 0.20632(8) 0.0316(3) Uani 1 1 d . . . . .
O62 O 0.89590(12) 0.23224(10) 0.06522(8) 0.0351(3) Uani 1 1 d . . . . .
O63 O 0.81581(13) 0.08288(10) 0.12237(8) 0.0369(3) Uani 1 1 d . . . . .
O64 O 0.97618(11) 0.11436(10) 0.17876(8) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.35016(17) 0.53109(14) 0.28519(13) 0.0358(4) Uani 1 1 d . . . . .
C1A C 0.54425(13) 0.53023(12) 0.48688(10) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.38949(18) 0.60489(14) 0.30606(13) 0.0378(4) Uani 1 1 d . . . . .
H2A H 0.456227 0.617630 0.275770 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.399262 0.584551 0.359184 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.338334 0.660080 0.296701 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.25029(17) 0.50453(17) 0.33472(18) 0.0493(6) Uani 1 1 d . . . . .
H3A H 0.262507 0.485834 0.387338 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.229351 0.454127 0.322365 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.194710 0.556538 0.326333 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.3351(3) 0.56090(19) 0.20294(17) 0.0604(8) Uani 1 1 d . . . . .
H4A H 0.305812 0.514242 0.190990 0.091 Uiso 1 1 calc GR . . . .
H4B H 0.402611 0.569713 0.172433 0.091 Uiso 1 1 calc GR . . . .
H4C H 0.287146 0.618014 0.192286 0.091 Uiso 1 1 calc GR . . . .
C5 C 0.33867(16) 0.22427(14) 0.38211(12) 0.0343(4) Uani 1 1 d . . . . .
C6 C 0.3037(3) 0.26513(19) 0.44709(15) 0.0552(6) Uani 1 1 d . . . . .
H6A H 0.244596 0.313266 0.435195 0.083 Uiso 1 1 calc GR . . . .
H6B H 0.361546 0.290579 0.456203 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.282320 0.217991 0.491961 0.083 Uiso 1 1 calc GR . . . .
C7 C 0.2487(3) 0.1859(2) 0.36707(18) 0.0652(9) Uani 1 1 d . . . . .
H7A H 0.270994 0.161121 0.324055 0.098 Uiso 1 1 calc GR . . . .
H7B H 0.189538 0.234273 0.356250 0.098 Uiso 1 1 calc GR . . . .
H7C H 0.227696 0.137735 0.411193 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.4329(2) 0.15261(17) 0.39609(16) 0.0533(6) Uani 1 1 d . . . . .
H8A H 0.489308 0.178690 0.406430 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.456087 0.130419 0.351761 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.414462 0.102148 0.439146 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.43564(17) 0.33355(15) 0.13893(11) 0.0340(4) Uani 1 1 d . . . . .
C10 C 0.31905(19) 0.3292(2) 0.14762(14) 0.0478(6) Uani 1 1 d . . . . .
H10A H 0.280947 0.390867 0.134189 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.295616 0.298342 0.199646 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.305577 0.295669 0.114605 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.4990(2) 0.23939(17) 0.15669(14) 0.0463(5) Uani 1 1 d . . . . .
H11A H 0.472415 0.203722 0.206417 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.572466 0.244535 0.155886 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.492817 0.209244 0.119221 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.4706(2) 0.39042(19) 0.06100(12) 0.0447(5) Uani 1 1 d . . . . .
H12A H 0.543629 0.398645 0.057741 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.426764 0.449752 0.050824 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.463915 0.359599 0.024110 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.84452(17) 0.62278(15) 0.31264(13) 0.0366(4) Uani 1 1 d . . . . .
C22 C 0.8576(3) 0.6103(2) 0.39395(16) 0.0542(6) Uani 1 1 d . . . . .
H22A H 0.923697 0.571436 0.405671 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.799550 0.581797 0.426678 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.857892 0.669462 0.401816 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.73967(19) 0.67860(15) 0.29451(16) 0.0449(5) Uani 1 1 d . . . . .
H23A H 0.683363 0.647069 0.326671 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.732537 0.686693 0.241960 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.735483 0.738031 0.303222 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.9335(2) 0.66670(18) 0.25960(17) 0.0511(6) Uani 1 1 d . . . . .
H24A H 0.925566 0.670215 0.208053 0.077 Uiso 1 1 calc GR . . . .
H24B H 1.000361 0.630222 0.272579 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.931658 0.727914 0.264091 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.74372(18) 0.57731(17) 0.11049(12) 0.0411(5) Uani 1 1 d . . . . .
C26 C 0.6458(3) 0.6393(2) 0.1261(2) 0.0669(8) Uani 1 1 d . . . . .
H26A H 0.664142 0.696871 0.127376 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.608343 0.610828 0.174574 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.601170 0.650627 0.086683 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.8100(3) 0.6215(3) 0.03958(16) 0.0842(13) Uani 1 1 d . . . . .
H27A H 0.874879 0.580611 0.032756 0.126 Uiso 1 1 calc GR . . . .
H27B H 0.826646 0.678447 0.043534 0.126 Uiso 1 1 calc GR . . . .
H27C H 0.771413 0.634012 -0.003379 0.126 Uiso 1 1 calc GR . . . .
C28 C 0.7169(2) 0.4887(2) 0.10540(15) 0.0530(6) Uani 1 1 d . . . . .
H28A H 0.667391 0.464457 0.148784 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.780652 0.444777 0.104731 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.685331 0.499717 0.059411 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.98694(15) 0.37134(14) 0.22475(12) 0.0322(4) Uani 1 1 d . . . . .
C30 C 1.05110(17) 0.42604(18) 0.25064(17) 0.0471(6) Uani 1 1 d . . . . .
H30A H 1.034323 0.416681 0.304793 0.071 Uiso 1 1 calc GR . . . .
H30B H 1.034498 0.490575 0.224968 0.071 Uiso 1 1 calc GR . . . .
H30C H 1.125643 0.405975 0.238781 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.99998(18) 0.39338(17) 0.14006(13) 0.0423(5) Uani 1 1 d . . . . .
H31A H 0.975826 0.457927 0.118844 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.958706 0.356985 0.124953 0.063 Uiso 1 1 calc GR . . . .
H31C H 1.073816 0.379465 0.121677 0.063 Uiso 1 1 calc GR . . . .
C32 C 1.01667(17) 0.27083(15) 0.25942(13) 0.0368(4) Uani 1 1 d . . . . .
H32A H 0.975903 0.236733 0.241401 0.055 Uiso 1 1 calc GR . . . .
H32B H 1.002107 0.257249 0.314009 0.055 Uiso 1 1 calc GR . . . .
H32C H 1.091269 0.253414 0.245292 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.82120(16) 0.06769(13) 0.42461(11) 0.0305(4) Uani 1 1 d . . . . .
C42 C 0.73220(18) 0.02505(15) 0.41304(14) 0.0415(5) Uani 1 1 d . . . . .
H42A H 0.713496 0.053370 0.362262 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.671488 0.034407 0.449465 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.754314 -0.040092 0.419943 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.91541(17) 0.06117(14) 0.36643(12) 0.0357(4) Uani 1 1 d . . . . .
H43A H 0.970923 0.088841 0.376167 0.054 Uiso 1 1 calc GR . . . .
H43B H 0.895520 0.093175 0.316469 0.054 Uiso 1 1 calc GR . . . .
H43C H 0.940584 -0.002701 0.369106 0.054 Uiso 1 1 calc GR . . . .
C44 C 0.85354(18) 0.02513(14) 0.50274(12) 0.0373(4) Uani 1 1 d . . . . .
H44A H 0.792116 0.027885 0.540040 0.056 Uiso 1 1 calc GR . . . .
H44B H 0.905166 0.058399 0.510564 0.056 Uiso 1 1 calc GR . . . .
H44C H 0.884169 -0.038292 0.507907 0.056 Uiso 1 1 calc GR . . . .
C45 C 0.87856(17) 0.27043(15) 0.53395(12) 0.0354(4) Uani 1 1 d D . . . .
C46A C 0.9534(8) 0.2738(8) 0.4609(6) 0.060(2) Uani 0.54(2) 1 d D U P A 1
H46A H 0.978495 0.211971 0.457233 0.090 Uiso 0.54(2) 1 calc GR . P A 1
H46B H 1.012941 0.303410 0.461164 0.090 Uiso 0.54(2) 1 calc GR . P A 1
H46C H 0.916262 0.308195 0.417935 0.090 Uiso 0.54(2) 1 calc GR . P A 1
C46B C 0.9760(8) 0.2421(11) 0.4897(8) 0.063(3) Uani 0.46(2) 1 d D U P A 2
H46D H 0.993810 0.176016 0.506254 0.095 Uiso 0.46(2) 1 calc GR . P A 2
H46E H 1.032695 0.270556 0.496816 0.095 Uiso 0.46(2) 1 calc GR . P A 2
H46F H 0.966234 0.260986 0.436584 0.095 Uiso 0.46(2) 1 calc GR . P A 2
C47A C 0.9350(13) 0.2234(8) 0.6002(7) 0.082(4) Uani 0.54(2) 1 d D U P A 1
H47A H 0.885223 0.216263 0.645877 0.124 Uiso 0.54(2) 1 calc GR . P A 1
H47B H 0.987529 0.259493 0.602462 0.124 Uiso 0.54(2) 1 calc GR . P A 1
H47C H 0.969562 0.163605 0.596003 0.124 Uiso 0.54(2) 1 calc GR . P A 1
C47B C 0.8946(9) 0.2467(8) 0.6174(4) 0.052(2) Uani 0.46(2) 1 d D U P A 2
H47D H 0.827644 0.259731 0.646981 0.078 Uiso 0.46(2) 1 calc GR . P A 2
H47E H 0.944461 0.283072 0.623055 0.078 Uiso 0.46(2) 1 calc GR . P A 2
H47F H 0.921749 0.182129 0.635074 0.078 Uiso 0.46(2) 1 calc GR . P A 2
C48A C 0.8294(11) 0.3656(6) 0.5318(8) 0.057(3) Uani 0.54(2) 1 d D U P A 1
H48A H 0.802404 0.395013 0.483708 0.086 Uiso 0.54(2) 1 calc GR . P A 1
H48B H 0.881831 0.399432 0.537755 0.086 Uiso 0.54(2) 1 calc GR . P A 1
H48C H 0.771984 0.364573 0.572519 0.086 Uiso 0.54(2) 1 calc GR . P A 1
C48B C 0.8397(15) 0.3703(7) 0.5083(9) 0.061(4) Uani 0.46(2) 1 d D U P A 2
H48D H 0.830974 0.387427 0.455112 0.092 Uiso 0.46(2) 1 calc GR . P A 2
H48E H 0.890319 0.404702 0.515905 0.092 Uiso 0.46(2) 1 calc GR . P A 2
H48F H 0.772381 0.383856 0.537323 0.092 Uiso 0.46(2) 1 calc GR . P A 2
C49 C 0.57777(16) 0.14629(14) 0.60049(11) 0.0319(4) Uani 1 1 d . . . . .
C50 C 0.6458(2) 0.0828(2) 0.65781(13) 0.0502(6) Uani 1 1 d . . . . .
H50A H 0.709373 0.108596 0.655224 0.075 Uiso 1 1 calc GR . . . .
H50B H 0.664614 0.023761 0.647147 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.607205 0.074981 0.708033 0.075 Uiso 1 1 calc GR . . . .
C51 C 0.5475(2) 0.23888(16) 0.61412(14) 0.0479(6) Uani 1 1 d . . . . .
H51A H 0.502979 0.277842 0.576764 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.610582 0.266000 0.610128 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.509235 0.232749 0.664310 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.4798(2) 0.10603(19) 0.60198(14) 0.0468(5) Uani 1 1 d . . . . .
H52A H 0.499825 0.047859 0.589960 0.070 Uiso 1 1 calc GR . . . .
H52B H 0.436570 0.147789 0.564999 0.070 Uiso 1 1 calc GR . . . .
H52C H 0.440163 0.096570 0.651933 0.070 Uiso 1 1 calc GR . . . .
C61 C 0.85113(18) 0.26523(15) -0.00363(12) 0.0367(4) Uani 1 1 d . . . . .
C62 C 0.8928(2) 0.35423(18) -0.04464(13) 0.0477(5) Uani 1 1 d . . . . .
H62A H 0.969261 0.343250 -0.052461 0.072 Uiso 1 1 calc GR . . . .
H62B H 0.869995 0.397423 -0.014666 0.072 Uiso 1 1 calc GR . . . .
H62C H 0.865874 0.379251 -0.093150 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.7330(2) 0.2831(2) 0.01177(15) 0.0526(6) Uani 1 1 d . . . . .
H63A H 0.713250 0.322375 0.045237 0.079 Uiso 1 1 calc GR . . . .
H63B H 0.705851 0.225450 0.035456 0.079 Uiso 1 1 calc GR . . . .
H63C H 0.703740 0.312890 -0.035435 0.079 Uiso 1 1 calc GR . . . .
C64 C 0.8864(3) 0.1977(2) -0.04939(15) 0.0570(7) Uani 1 1 d . . . . .
H64A H 0.864057 0.139210 -0.021000 0.085 Uiso 1 1 calc GR . . . .
H64B H 0.962702 0.190129 -0.060354 0.085 Uiso 1 1 calc GR . . . .
H64C H 0.855271 0.220160 -0.096376 0.085 Uiso 1 1 calc GR . . . .
C65 C 0.77009(19) 0.00361(15) 0.16450(13) 0.0390(5) Uani 1 1 d . . . . .
C66 C 0.6552(2) 0.03228(19) 0.18753(17) 0.0553(6) Uani 1 1 d . . . . .
H66A H 0.620263 0.062367 0.142727 0.083 Uiso 1 1 calc GR . . . .
H66B H 0.648497 0.074293 0.218160 0.083 Uiso 1 1 calc GR . . . .
H66C H 0.622771 -0.021338 0.216549 0.083 Uiso 1 1 calc GR . . . .
C67 C 0.7830(3) -0.05587(19) 0.11155(17) 0.0589(7) Uani 1 1 d . . . . .
H67A H 0.857529 -0.072384 0.096400 0.088 Uiso 1 1 calc GR . . . .
H67B H 0.748464 -0.022429 0.067158 0.088 Uiso 1 1 calc GR . . . .
H67C H 0.751475 -0.110978 0.137082 0.088 Uiso 1 1 calc GR . . . .
C68 C 0.8244(2) -0.04742(16) 0.23324(15) 0.0480(5) Uani 1 1 d . . . . .
H68A H 0.819237 -0.007720 0.265673 0.072 Uiso 1 1 calc GR . . . .
H68B H 0.898122 -0.066452 0.217698 0.072 Uiso 1 1 calc GR . . . .
H68C H 0.790884 -0.100966 0.260668 0.072 Uiso 1 1 calc GR . . . .
C69 C 1.07708(17) 0.08021(16) 0.14663(13) 0.0390(4) Uani 1 1 d . . . . .
C70 C 1.0688(2) 0.0207(2) 0.09755(17) 0.0548(7) Uani 1 1 d . . . . .
H70A H 1.029410 0.056378 0.056114 0.082 Uiso 1 1 calc GR . . . .
H70B H 1.032792 -0.030537 0.127434 0.082 Uiso 1 1 calc GR . . . .
H70C H 1.139035 -0.002202 0.077519 0.082 Uiso 1 1 calc GR . . . .
C71 C 1.1347(2) 0.0254(2) 0.21287(17) 0.0613(8) Uani 1 1 d . . . . .
H71A H 1.099633 -0.027128 0.240658 0.092 Uiso 1 1 calc GR . . . .
H71B H 1.134828 0.063435 0.245824 0.092 Uiso 1 1 calc GR . . . .
H71C H 1.206802 0.004632 0.194844 0.092 Uiso 1 1 calc GR . . . .
C72 C 1.1337(2) 0.15938(18) 0.10014(17) 0.0516(6) Uani 1 1 d . . . . .
H72A H 1.140863 0.196840 0.131956 0.077 Uiso 1 1 calc GR . . . .
H72B H 1.093640 0.196111 0.059357 0.077 Uiso 1 1 calc GR . . . .
H72C H 1.203183 0.136127 0.079200 0.077 Uiso 1 1 calc GR . . . .


_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 Yb2 3.35540(13) . ?
Yb1 Si1 3.0397(5) . ?
Yb1 Si2 3.5734(5) . ?
Yb1 O1 2.2681(12) . ?
Yb1 O1A 2.2993(13) . ?
Yb1 O2 2.3649(12) . ?
Yb1 O2A 2.3025(13) 2_666 ?
Yb1 O21 2.0945(12) . ?
Yb1 O41 2.0989(13) . ?
Yb1 C1A 3.0929(18) 2_666 ?
Yb1 C1A 3.0970(18) . ?
Yb2 Si2 3.3406(5) . ?
Yb2 Si3 3.3428(5) . ?
Yb2 O1 2.3771(13) . ?
Yb2 O21 2.7316(14) . ?
Yb2 O24 2.5122(12) . ?
Yb2 O41 2.7426(14) . ?
Yb2 O42 2.5174(13) . ?
Yb2 O61 2.2143(13) . ?
Si1 O1 1.5956(13) . ?
Si1 O2 1.6848(13) . ?
Si1 O3 1.6144(13) . ?
Si1 O4 1.6090(14) . ?
Si2 O21 1.5909(13) . ?
Si2 O22 1.6169(14) . ?
Si2 O23 1.6201(14) . ?
Si2 O24 1.6629(14) . ?
Si3 O41 1.5854(13) . ?
Si3 O42 1.6667(14) . ?
Si3 O43 1.6208(14) . ?
Si3 O44 1.6255(13) . ?
Si4 O61 1.5870(14) . ?
Si4 O62 1.6437(15) . ?
Si4 O63 1.6489(15) . ?
Si4 O64 1.6406(16) . ?
O1A C1A 1.256(2) . ?
O2 C1 1.467(2) . ?
O2A C1A 1.251(2) . ?
O3 C5 1.444(2) . ?
O4 C9 1.443(2) . ?
O22 C21 1.443(2) . ?
O23 C25 1.448(2) . ?
O24 C29 1.468(2) . ?
O42 C41 1.470(2) . ?
O43 C45 1.441(2) . ?
O44 C49 1.446(2) . ?
O62 C61 1.430(3) . ?
O63 C65 1.431(3) . ?
O64 C69 1.438(2) . ?
C1 C2 1.520(3) . ?
C1 C3 1.522(3) . ?
C1 C4 1.518(3) . ?
C1A C1A 1.554(3) 2_666 ?
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 C6 1.513(4) . ?
C5 C7 1.519(3) . ?
C5 C8 1.508(3) . ?
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 C10 1.523(3) . ?
C9 C11 1.521(3) . ?
C9 C12 1.517(3) . ?
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 . ?
C21 C22 1.523(3) . ?
C21 C23 1.520(3) . ?
C21 C24 1.524(3) . ?
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 C26 1.503(4) . ?
C25 C27 1.516(3) . ?
C25 C28 1.523(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 C30 1.527(3) . ?
C29 C31 1.517(3) . ?
C29 C32 1.513(3) . ?
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 . ?
C41 C42 1.522(3) . ?
C41 C43 1.518(3) . ?
C41 C44 1.523(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46A 1.544(7) . ?
C45 C46B 1.476(8) . ?
C45 C47A 1.489(7) . ?
C45 C47B 1.548(7) . ?
C45 C48A 1.498(8) . ?
C45 C48B 1.505(9) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.520(3) . ?
C49 C51 1.513(3) . ?
C49 C52 1.524(3) . ?
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 . ?
C61 C62 1.524(3) . ?
C61 C63 1.517(3) . ?
C61 C64 1.517(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.519(4) . ?
C65 C67 1.526(3) . ?
C65 C68 1.521(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.523(3) . ?
C69 C71 1.520(4) . ?
C69 C72 1.523(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
Yb2 Yb1 Si2 57.548(8) . . ?
Si1 Yb1 Yb2 73.504(10) . . ?
Si1 Yb1 Si2 105.652(12) . . ?
Si1 Yb1 C1A 142.41(3) . . ?
Si1 Yb1 C1A 118.60(3) . 2_666 ?
O1 Yb1 Yb2 45.06(3) . . ?
O1 Yb1 Si1 30.85(3) . . ?
O1 Yb1 Si2 92.75(3) . . ?
O1 Yb1 O1A 174.98(4) . . ?
O1 Yb1 O2 64.04(4) . . ?
O1 Yb1 O2A 114.41(5) . 2_666 ?
O1 Yb1 C1A 135.01(4) . 2_666 ?
O1 Yb1 C1A 163.89(4) . . ?
O1A Yb1 Yb2 130.64(3) . . ?
O1A Yb1 Si1 151.40(4) . . ?
O1A Yb1 Si2 82.24(3) . . ?
O1A Yb1 O2 117.94(5) . . ?
O1A Yb1 O2A 70.59(4) . 2_666 ?
O1A Yb1 C1A 49.94(4) . 2_666 ?
O1A Yb1 C1A 20.95(4) . . ?
O2 Yb1 Yb2 102.86(3) . . ?
O2 Yb1 Si1 33.46(3) . . ?
O2 Yb1 Si2 109.57(3) . . ?
O2 Yb1 C1A 98.51(5) . 2_666 ?
O2 Yb1 C1A 112.93(5) . . ?
O2A Yb1 Yb2 143.50(3) 2_666 . ?
O2A Yb1 Si1 98.93(3) 2_666 . ?
O2A Yb1 Si2 152.82(3) 2_666 . ?
O2A Yb1 O2 84.89(5) 2_666 . ?
O2A Yb1 C1A 49.91(4) 2_666 . ?
O2A Yb1 C1A 20.93(5) 2_666 2_666 ?
O21 Yb1 Yb2 54.39(4) . . ?
O21 Yb1 Si1 93.65(4) . . ?
O21 Yb1 Si2 12.31(4) . . ?
O21 Yb1 O1 83.53(5) . . ?
O21 Yb1 O1A 91.56(5) . . ?
O21 Yb1 O2 98.10(5) . . ?
O21 Yb1 O2A 160.86(5) . 2_666 ?
O21 Yb1 O41 90.40(5) . . ?
O21 Yb1 C1A 141.40(5) . 2_666 ?
O21 Yb1 C1A 112.51(5) . . ?
O41 Yb1 Yb2 54.68(4) . . ?
O41 Yb1 Si1 110.89(4) . . ?
O41 Yb1 Si2 83.63(4) . . ?
O41 Yb1 O1 81.87(5) . . ?
O41 Yb1 O1A 97.16(5) . . ?
O41 Yb1 O2 143.43(5) . . ?
O41 Yb1 O2A 98.44(5) . 2_666 ?
O41 Yb1 C1A 96.01(5) . . ?
O41 Yb1 C1A 96.50(5) . 2_666 ?
C1A Yb1 Yb2 150.66(3) 2_666 . ?
C1A Yb1 Yb2 143.72(3) . . ?
C1A Yb1 Si2 131.97(3) 2_666 . ?
C1A Yb1 Si2 102.92(3) . . ?
C1A Yb1 C1A 29.09(6) 2_666 . ?
Si2 Yb2 Yb1 64.505(9) . . ?
Si2 Yb2 Si3 101.626(12) . . ?
Si3 Yb2 Yb1 65.443(9) . . ?
O1 Yb2 Yb1 42.48(3) . . ?
O1 Yb2 Si2 96.80(3) . . ?
O1 Yb2 Si3 82.56(3) . . ?
O1 Yb2 O21 69.01(4) . . ?
O1 Yb2 O24 125.52(4) . . ?
O1 Yb2 O41 67.60(4) . . ?
O1 Yb2 O42 101.07(4) . . ?
O21 Yb2 Yb1 38.56(3) . . ?
O21 Yb2 Si2 28.16(3) . . ?
O21 Yb2 Si3 93.11(3) . . ?
O21 Yb2 O41 65.85(4) . . ?
O24 Yb2 Yb1 91.15(3) . . ?
O24 Yb2 Si2 28.82(3) . . ?
O24 Yb2 Si3 105.25(3) . . ?
O24 Yb2 O21 56.92(4) . . ?
O24 Yb2 O41 94.32(4) . . ?
O24 Yb2 O42 110.81(4) . . ?
O41 Yb2 Yb1 38.64(3) . . ?
O41 Yb2 Si2 80.04(3) . . ?
O41 Yb2 Si3 28.05(3) . . ?
O42 Yb2 Yb1 93.99(3) . . ?
O42 Yb2 Si2 120.73(3) . . ?
O42 Yb2 Si3 28.90(3) . . ?
O42 Yb2 O21 120.44(4) . . ?
O42 Yb2 O41 56.90(4) . . ?
O61 Yb2 Yb1 150.64(4) . . ?
O61 Yb2 Si2 120.48(4) . . ?
O61 Yb2 Si3 132.66(4) . . ?
O61 Yb2 O1 110.56(5) . . ?
O61 Yb2 O21 134.23(5) . . ?
O61 Yb2 O24 102.59(5) . . ?
O61 Yb2 O41 159.06(5) . . ?
O61 Yb2 O42 104.83(5) . . ?
O1 Si1 Yb1 46.79(5) . . ?
O1 Si1 O2 97.02(7) . . ?
O1 Si1 O3 116.26(7) . . ?
O1 Si1 O4 118.14(7) . . ?
O2 Si1 Yb1 50.71(4) . . ?
O3 Si1 Yb1 122.08(5) . . ?
O3 Si1 O2 111.44(7) . . ?
O4 Si1 Yb1 129.83(5) . . ?
O4 Si1 O2 105.61(7) . . ?
O4 Si1 O3 107.41(7) . . ?
Yb2 Si2 Yb1 57.948(8) . . ?
O21 Si2 Yb2 54.12(5) . . ?
O21 Si2 O22 115.11(8) . . ?
O21 Si2 O23 113.89(7) . . ?
O21 Si2 O24 100.74(7) . . ?
O22 Si2 Yb1 99.75(6) . . ?
O22 Si2 Yb2 126.85(6) . . ?
O22 Si2 O23 107.86(8) . . ?
O22 Si2 O24 107.22(7) . . ?
O23 Si2 Yb1 126.95(5) . . ?
O23 Si2 Yb2 124.28(6) . . ?
O23 Si2 O24 111.74(8) . . ?
O24 Si2 Yb1 101.53(5) . . ?
O24 Si2 Yb2 46.74(4) . . ?
O41 Si3 Yb2 54.43(5) . . ?
O41 Si3 O42 101.20(7) . . ?
O41 Si3 O43 114.66(8) . . ?
O41 Si3 O44 115.93(8) . . ?
O42 Si3 Yb2 46.89(5) . . ?
O43 Si3 Yb2 131.48(5) . . ?
O43 Si3 O42 112.32(7) . . ?
O43 Si3 O44 106.17(7) . . ?
O44 Si3 Yb2 121.16(5) . . ?
O44 Si3 O42 106.35(7) . . ?
O61 Si4 O62 114.89(8) . . ?
O61 Si4 O63 115.39(8) . . ?
O61 Si4 O64 107.26(8) . . ?
O62 Si4 O63 103.90(8) . . ?
O64 Si4 O62 104.91(8) . . ?
O64 Si4 O63 109.98(8) . . ?
Yb1 O1 Yb2 92.47(4) . . ?
Si1 O1 Yb1 102.36(6) . . ?
Si1 O1 Yb2 149.10(8) . . ?
C1A O1A Yb1 118.16(11) . . ?
Si1 O2 Yb1 95.82(6) . . ?
C1 O2 Yb1 132.10(11) . . ?
C1 O2 Si1 131.99(12) . . ?
C1A O2A Yb1 117.96(11) . 2_666 ?
C5 O3 Si1 136.26(13) . . ?
C9 O4 Si1 132.13(13) . . ?
Yb1 O21 Yb2 87.05(4) . . ?
Si2 O21 Yb1 151.39(8) . . ?
Si2 O21 Yb2 97.72(6) . . ?
C21 O22 Si2 133.47(14) . . ?
C25 O23 Si2 130.30(13) . . ?
Si2 O24 Yb2 104.44(6) . . ?
C29 O24 Yb2 125.35(11) . . ?
C29 O24 Si2 129.68(12) . . ?
Yb1 O41 Yb2 86.67(4) . . ?
Si3 O41 Yb1 158.48(9) . . ?
Si3 O41 Yb2 97.53(6) . . ?
Si3 O42 Yb2 104.20(6) . . ?
C41 O42 Yb2 126.47(11) . . ?
C41 O42 Si3 127.05(12) . . ?
C45 O43 Si3 134.51(13) . . ?
C49 O44 Si3 132.50(12) . . ?
Si4 O61 Yb2 158.55(9) . . ?
C61 O62 Si4 133.55(14) . . ?
C65 O63 Si4 133.57(14) . . ?
C69 O64 Si4 133.92(14) . . ?
O2 C1 C2 104.58(16) . . ?
O2 C1 C3 108.38(18) . . ?
O2 C1 C4 110.56(19) . . ?
C2 C1 C3 111.21(19) . . ?
C4 C1 C2 110.4(2) . . ?
C4 C1 C3 111.5(2) . . ?
Yb1 C1A Yb1 150.91(6) 2_666 . ?
O1A C1A Yb1 167.57(12) . 2_666 ?
O1A C1A C1A 115.90(19) . 2_666 ?
O2A C1A Yb1 167.28(12) . . ?
O2A C1A O1A 127.71(16) . . ?
O2A C1A C1A 116.38(19) . 2_666 ?
C1A C1A Yb1 75.31(13) 2_666 . ?
C1A C1A Yb1 75.60(13) 2_666 2_666 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 109.52(18) . . ?
O3 C5 C7 104.23(18) . . ?
O3 C5 C8 110.52(18) . . ?
C6 C5 C7 109.6(2) . . ?
C8 C5 C6 111.6(2) . . ?
C8 C5 C7 111.0(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 109.72(17) . . ?
O4 C9 C11 108.95(17) . . ?
O4 C9 C12 104.56(17) . . ?
C11 C9 C10 111.7(2) . . ?
C12 C9 C10 110.04(19) . . ?
C12 C9 C11 111.6(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 105.03(19) . . ?
O22 C21 C23 111.26(17) . . ?
O22 C21 C24 108.17(18) . . ?
C22 C21 C24 111.3(2) . . ?
C23 C21 C22 110.3(2) . . ?
C23 C21 C24 110.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 108.3(2) . . ?
O23 C25 C27 104.80(19) . . ?
O23 C25 C28 111.13(19) . . ?
C26 C25 C27 111.8(3) . . ?
C26 C25 C28 110.4(2) . . ?
C27 C25 C28 110.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 110.03(16) . . ?
O24 C29 C31 108.99(17) . . ?
O24 C29 C32 105.27(15) . . ?
C31 C29 C30 111.10(19) . . ?
C32 C29 C30 110.54(19) . . ?
C32 C29 C31 110.74(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106.74(16) . . ?
O42 C41 C43 106.16(15) . . ?
O42 C41 C44 110.56(16) . . ?
C42 C41 C44 111.31(18) . . ?
C43 C41 C42 112.13(18) . . ?
C43 C41 C44 109.78(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46A 108.3(4) . . ?
O43 C45 C46B 110.9(5) . . ?
O43 C45 C47A 106.7(4) . . ?
O43 C45 C47B 102.3(4) . . ?
O43 C45 C48A 109.6(7) . . ?
O43 C45 C48B 111.3(8) . . ?
C46B C45 C47B 110.3(5) . . ?
C46B C45 C48B 113.5(7) . . ?
C47A C45 C46A 110.4(6) . . ?
C47A C45 C48A 114.0(7) . . ?
C48A C45 C46A 107.7(5) . . ?
C48B C45 C47B 107.9(6) . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45 C48A H48A 109.5 . . ?
C45 C48A H48B 109.5 . . ?
C45 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C48B H48D 109.5 . . ?
C45 C48B H48E 109.5 . . ?
C45 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O44 C49 C50 109.28(17) . . ?
O44 C49 C51 109.95(16) . . ?
O44 C49 C52 105.83(17) . . ?
C50 C49 C52 110.33(19) . . ?
C51 C49 C50 111.5(2) . . ?
C51 C49 C52 109.8(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 105.95(18) . . ?
O62 C61 C63 110.18(18) . . ?
O62 C61 C64 109.5(2) . . ?
C63 C61 C62 109.4(2) . . ?
C64 C61 C62 109.9(2) . . ?
C64 C61 C63 111.7(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 108.49(19) . . ?
O63 C65 C67 105.68(19) . . ?
O63 C65 C68 111.85(19) . . ?
C66 C65 C67 110.7(2) . . ?
C66 C65 C68 110.2(2) . . ?
C68 C65 C67 109.8(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 111.9(2) . . ?
O64 C69 C71 105.27(19) . . ?
O64 C69 C72 109.44(18) . . ?
C70 C69 C72 109.3(2) . . ?
C71 C69 C70 110.5(2) . . ?
C71 C69 C72 110.3(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
Yb1 Si1 O1 Yb2 -116.87(16) . . . . ?
Yb1 Si1 O2 C1 -176.7(2) . . . . ?
Yb1 Si1 O3 C5 -37.2(2) . . . . ?
Yb1 Si1 O4 C9 153.16(15) . . . . ?
Yb1 Si2 O21 Yb2 -98.04(18) . . . . ?
Yb1 Si2 O22 C21 -96.11(18) . . . . ?
Yb1 Si2 O23 C25 -35.3(2) . . . . ?
Yb1 Si2 O24 Yb2 20.66(5) . . . . ?
Yb1 Si2 O24 C29 -167.46(15) . . . . ?
Yb1 O1A C1A Yb1 -164.2(5) . . . 2_666 ?
Yb1 O1A C1A O2A 172.18(15) . . . . ?
Yb1 O1A C1A C1A -7.4(3) . . . 2_666 ?
Yb1 O2 C1 C2 16.6(2) . . . . ?
Yb1 O2 C1 C3 -102.12(19) . . . . ?
Yb1 O2 C1 C4 135.42(19) . . . . ?
Yb1 O2A C1A Yb1 -163.7(5) 2_666 . . . ?
Yb1 O2A C1A O1A 172.47(15) 2_666 . . . ?
Yb1 O2A C1A C1A -7.9(3) 2_666 . . 2_666 ?
Yb2 Si2 O21 Yb1 98.04(18) . . . . ?
Yb2 Si2 O22 C21 -153.14(15) . . . . ?
Yb2 Si2 O23 C25 37.8(2) . . . . ?
Yb2 Si2 O24 C29 171.87(19) . . . . ?
Yb2 Si3 O41 Yb1 100.1(2) . . . . ?
Yb2 Si3 O42 C41 -163.60(18) . . . . ?
Yb2 Si3 O43 C45 26.8(2) . . . . ?
Yb2 Si3 O44 C49 -152.25(15) . . . . ?
Yb2 O24 C29 C30 -145.49(16) . . . . ?
Yb2 O24 C29 C31 92.45(18) . . . . ?
Yb2 O24 C29 C32 -26.4(2) . . . . ?
Yb2 O42 C41 C42 -70.12(19) . . . . ?
Yb2 O42 C41 C43 49.7(2) . . . . ?
Yb2 O42 C41 C44 168.68(12) . . . . ?
Si1 O2 C1 C2 -167.79(14) . . . . ?
Si1 O2 C1 C3 73.5(2) . . . . ?
Si1 O2 C1 C4 -49.0(3) . . . . ?
Si1 O3 C5 C6 77.5(3) . . . . ?
Si1 O3 C5 C7 -165.3(2) . . . . ?
Si1 O3 C5 C8 -45.9(3) . . . . ?
Si1 O4 C9 C10 72.5(2) . . . . ?
Si1 O4 C9 C11 -50.0(2) . . . . ?
Si1 O4 C9 C12 -169.51(15) . . . . ?
Si2 O22 C21 C22 152.42(18) . . . . ?
Si2 O22 C21 C23 33.1(3) . . . . ?
Si2 O22 C21 C24 -88.7(2) . . . . ?
Si2 O23 C25 C26 82.7(3) . . . . ?
Si2 O23 C25 C27 -157.9(2) . . . . ?
Si2 O23 C25 C28 -38.8(3) . . . . ?
Si2 O24 C29 C30 44.2(2) . . . . ?
Si2 O24 C29 C31 -77.9(2) . . . . ?
Si2 O24 C29 C32 163.29(13) . . . . ?
Si3 O42 C41 C42 89.98(19) . . . . ?
Si3 O42 C41 C43 -150.24(14) . . . . ?
Si3 O42 C41 C44 -31.2(2) . . . . ?
Si3 O43 C45 C46A -48.9(6) . . . . ?
Si3 O43 C45 C46B -76.5(8) . . . . ?
Si3 O43 C45 C47A -167.9(8) . . . . ?
Si3 O43 C45 C47B 166.0(5) . . . . ?
Si3 O43 C45 C48A 68.3(6) . . . . ?
Si3 O43 C45 C48B 50.9(7) . . . . ?
Si3 O44 C49 C50 -81.5(2) . . . . ?
Si3 O44 C49 C51 41.2(3) . . . . ?
Si3 O44 C49 C52 159.70(16) . . . . ?
Si4 O62 C61 C62 160.01(17) . . . . ?
Si4 O62 C61 C63 41.8(3) . . . . ?
Si4 O62 C61 C64 -81.5(3) . . . . ?
Si4 O63 C65 C66 84.2(3) . . . . ?
Si4 O63 C65 C67 -157.1(2) . . . . ?
Si4 O63 C65 C68 -37.6(3) . . . . ?
Si4 O64 C69 C70 -44.6(3) . . . . ?
Si4 O64 C69 C71 -164.64(19) . . . . ?
Si4 O64 C69 C72 76.8(3) . . . . ?
O1 Si1 O2 Yb1 -7.24(7) . . . . ?
O1 Si1 O2 C1 176.03(17) . . . . ?
O1 Si1 O3 C5 16.5(2) . . . . ?
O1 Si1 O4 C9 97.56(18) . . . . ?
O2 Si1 O1 Yb1 7.69(7) . . . . ?
O2 Si1 O1 Yb2 -109.18(14) . . . . ?
O2 Si1 O3 C5 -93.4(2) . . . . ?
O2 Si1 O4 C9 -155.38(17) . . . . ?
O3 Si1 O1 Yb1 -110.43(7) . . . . ?
O3 Si1 O1 Yb2 132.70(13) . . . . ?
O3 Si1 O2 Yb1 114.58(7) . . . . ?
O3 Si1 O2 C1 -62.15(19) . . . . ?
O3 Si1 O4 C9 -36.35(19) . . . . ?
O4 Si1 O1 Yb1 119.62(7) . . . . ?
O4 Si1 O1 Yb2 2.74(17) . . . . ?
O4 Si1 O2 Yb1 -129.10(6) . . . . ?
O4 Si1 O2 C1 54.17(18) . . . . ?
O4 Si1 O3 C5 151.41(19) . . . . ?
O21 Si2 O22 C21 -90.37(19) . . . . ?
O21 Si2 O23 C25 -24.0(2) . . . . ?
O21 Si2 O24 Yb2 4.07(7) . . . . ?
O21 Si2 O24 C29 175.94(15) . . . . ?
O22 Si2 O21 Yb1 -20.5(2) . . . . ?
O22 Si2 O21 Yb2 -118.59(7) . . . . ?
O22 Si2 O23 C25 -153.04(19) . . . . ?
O22 Si2 O24 Yb2 124.79(7) . . . . ?
O22 Si2 O24 C29 -63.34(17) . . . . ?
O23 Si2 O21 Yb1 -145.86(17) . . . . ?
O23 Si2 O21 Yb2 116.10(7) . . . . ?
O23 Si2 O22 C21 38.0(2) . . . . ?
O23 Si2 O24 Yb2 -117.22(7) . . . . ?
O23 Si2 O24 C29 54.65(17) . . . . ?
O24 Si2 O21 Yb1 94.38(18) . . . . ?
O24 Si2 O21 Yb2 -3.66(7) . . . . ?
O24 Si2 O22 C21 158.49(17) . . . . ?
O24 Si2 O23 C25 89.4(2) . . . . ?
O41 Si3 O42 Yb2 -3.86(8) . . . . ?
O41 Si3 O42 C41 -167.46(14) . . . . ?
O41 Si3 O43 C45 -36.5(2) . . . . ?
O41 Si3 O44 C49 -89.77(18) . . . . ?
O42 Si3 O41 Yb1 103.6(2) . . . . ?
O42 Si3 O41 Yb2 3.47(7) . . . . ?
O42 Si3 O43 C45 78.3(2) . . . . ?
O42 Si3 O44 C49 158.66(16) . . . . ?
O43 Si3 O41 Yb1 -135.3(2) . . . . ?
O43 Si3 O41 Yb2 124.59(7) . . . . ?
O43 Si3 O42 Yb2 -126.62(7) . . . . ?
O43 Si3 O42 C41 69.78(16) . . . . ?
O43 Si3 O44 C49 38.84(19) . . . . ?
O44 Si3 O41 Yb1 -11.0(3) . . . . ?
O44 Si3 O41 Yb2 -111.08(7) . . . . ?
O44 Si3 O42 Yb2 117.64(7) . . . . ?
O44 Si3 O42 C41 -45.96(16) . . . . ?
O44 Si3 O43 C45 -165.89(18) . . . . ?
O61 Si4 O62 C61 -93.0(2) . . . . ?
O61 Si4 O63 C65 -50.3(2) . . . . ?
O61 Si4 O64 C69 -167.33(18) . . . . ?
O62 Si4 O61 Yb2 -72.6(3) . . . . ?
O62 Si4 O63 C65 -177.0(2) . . . . ?
O62 Si4 O64 C69 -44.7(2) . . . . ?
O63 Si4 O61 Yb2 166.5(2) . . . . ?
O63 Si4 O62 C61 34.0(2) . . . . ?
O63 Si4 O64 C69 66.5(2) . . . . ?
O64 Si4 O61 Yb2 43.5(3) . . . . ?
O64 Si4 O62 C61 149.51(19) . . . . ?
O64 Si4 O63 C65 71.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 1.000 436.8 55.2 1/2HEXANE
2 0.000 0.500 0.500 23.8 0.3 ?
3 0.185 0.175 0.611 10.5 0.0 ?
4 0.815 0.825 0.389 10.5 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_aw170
_database_code_depnum_ccdc_archive 'CCDC 1895388'
loop_
_audit_author_name
_audit_author_address
'Marinella Mazzanti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H216 O38 Si8 Sm4, 2[C6H14]'
_chemical_formula_sum            'C98 H216 O38 Si8 Sm4'
_chemical_formula_weight         2828.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C98 H216 O38 Si8 Sm4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   34.217(2)
_cell_length_b                   14.6315(7)
_cell_length_c                   30.140(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.606(6)
_cell_angle_gamma                90
_cell_volume                     15088.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7665
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.7670
_cell_measurement_theta_min      3.2910
_exptl_absorpt_coefficient_mu    12.626
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -8 8 0.0616
-18 1 -11 0.0705
-7 8 -8 0.1035
-12 -8 -3 0.1026
0 -1 -19 0.0541
-20 0 8 0.0597
-6 8 10 0.0756
21 1 -7 0.0789
16 6 0 0.0627
-1 1 20 0.0138
9 7 11 0.0427
5 2 -19 0.0574
12 8 -3 0.0615
2 -4 17 0.0267
9 1 17 0.0274
16 -6 -1 0.0669
22 0 1 0.0697

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.0242 -8.0325 8.2943 -0.1157 -0.8797 0.4611
-18.0600 0.7448 -11.0555 0.1146 0.8781 0.4645
-6.8694 8.0745 -8.2245 0.1152 0.8756 -0.4691
-11.9096 -7.8592 -3.1596 -0.0078 0.0046 1.0000
0.3524 -1.2312 -19.4195 -0.7672 0.5876 0.2572
-20.0070 0.0001 7.9916 0.8564 0.2414 0.4212
-6.0082 7.9979 10.0002 0.7669 0.2295 -0.6322
21.0063 0.9996 -6.9908 -0.8187 -0.2492 -0.5408
16.0006 5.9982 0.0088 -0.2766 -0.0991 -0.9116
-1.0125 0.9983 20.0022 0.8007 -0.6026 -0.2257
8.9929 6.9974 11.0071 0.3567 -0.2415 -0.9181
5.0118 2.0009 -18.9995 -0.7900 0.6217 -0.1410
12.0016 7.9982 -2.9930 -0.2197 0.2095 -0.9641
1.9905 -4.0006 17.0021 0.4633 -0.8373 0.1612
8.9904 0.9982 17.0065 0.4097 -0.7573 -0.4444
16.0034 -5.9993 -0.9940 -0.6545 -0.6885 0.1415
22.0017 -0.0009 1.0104 -0.5773 -0.5989 -0.5432

_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37370
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  32.00   1.00   10.00    --  -40.41  57.00  60.00  100
  2  ω   -103.00  -8.00   1.00   10.00    --  -40.41 -77.00 -90.00   95
  3  ω   -114.00 -13.00   1.00   10.00    --  -40.41 -57.00 150.00  101
  4  ω     27.00  54.00   1.00   10.00    --   40.41  38.00-180.00   27
  5  ω     24.00  81.00   1.00   10.00    --   40.41 -99.00  90.00   57
  6  ω     67.00 115.00   1.00   40.00    --  107.03-125.00-120.00   48
  7  ω     34.00 118.00   1.00   40.00    --  107.03-125.00   0.00   84
  8  ω     67.00 109.00   1.00   40.00    --  107.03 -94.00  30.00   42
  9  ω     85.00 113.00   1.00   40.00    --  107.03-125.00-180.00   28
 10  ω    115.00 171.00   1.00   40.00    --  107.03 125.00 120.00   56
 11  ω     32.00 114.00   1.00   40.00    --  107.03 -30.00-180.00   82
 12  ω    100.00 150.00   1.00   40.00    --  107.03 125.00 150.00   50
 13  ω     36.00 134.00   1.00   40.00    --  107.03 -61.00  30.00   98
 14  ω     81.00 165.00   1.00   40.00    --  107.03  45.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279455000
_diffrn_orient_matrix_UB_12      0.0283823000
_diffrn_orient_matrix_UB_13      0.0371993000
_diffrn_orient_matrix_UB_21      -0.0256549000
_diffrn_orient_matrix_UB_22      0.0519624000
_diffrn_orient_matrix_UB_23      -0.0340174000
_diffrn_orient_matrix_UB_31      -0.0243159000
_diffrn_orient_matrix_UB_32      -0.0871041000
_diffrn_orient_matrix_UB_33      -0.0081656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9253
_reflns_number_total             12866
_reflns_odcompleteness_completeness 95.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         2.324
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         12866
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+139.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50A-C49 \\sim C51A-C49 \\sim C52A-C49 \\sim C50B-C49 \\sim C51B-C49 \\sim
C52B-C49
 with sigma of 0.02
 C50A-C51A \\sim C51A-C52A \\sim C52A-C50A \\sim C50B-C51B \\sim C51B-C52B
\\sim C52B-C50B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50A \\sim C50B \\sim C51A \\sim C51B \\sim C52A \\sim C52B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51B)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C51A(H51A,
 H51B,H51C), C51B(H51D,H51E,H51F), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sm1 Sm 0.80822(2) 0.16296(3) 0.55055(2) 0.02105(15) Uani 1 1 d . . . . .
Sm2 Sm 0.63502(2) 0.26383(3) 0.54019(2) 0.02449(15) Uani 1 1 d . . . . .
Si1 Si 0.88484(7) 0.35101(15) 0.54721(9) 0.0287(6) Uani 1 1 d . . . . .
Si2 Si 0.81908(9) 0.04158(18) 0.65759(10) 0.0383(7) Uani 1 1 d . . . . .
Si3 Si 0.67500(8) 0.48851(15) 0.52410(10) 0.0305(6) Uani 1 1 d . . . . .
Si4 Si 0.55401(8) 0.2638(2) 0.62169(11) 0.0399(7) Uani 1 1 d . . . . .
O1 O 0.86014(17) 0.2565(4) 0.5408(2) 0.0261(15) Uani 1 1 d . . . . .
O1A O 0.74971(19) 0.2213(4) 0.5698(2) 0.0338(16) Uani 1 1 d . . . . .
O2 O 0.86581(19) 0.4333(4) 0.5748(2) 0.0346(17) Uani 1 1 d . . . . .
O2A O 0.70505(16) 0.2606(4) 0.5192(2) 0.0298(16) Uani 1 1 d . . . . .
O3 O 0.88488(19) 0.3826(4) 0.4939(2) 0.0311(16) Uani 1 1 d . . . . .
O3A O 0.68621(19) 0.2250(5) 0.5863(2) 0.0374(17) Uani 1 1 d . . . . .
O4 O 0.9291(2) 0.3367(4) 0.5658(2) 0.0396(18) Uani 1 1 d . . . . .
O21 O 0.81994(18) 0.1028(4) 0.6145(2) 0.0290(15) Uani 1 1 d . . . . .
O22 O 0.8637(2) 0.0311(5) 0.6806(3) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.8079(2) -0.0618(4) 0.6427(2) 0.0431(19) Uani 1 1 d . . . . .
O24 O 0.7940(2) 0.0825(5) 0.6979(3) 0.051(2) Uani 1 1 d . . . . .
O41 O 0.64988(18) 0.4013(4) 0.5083(2) 0.0301(15) Uani 1 1 d . . . . .
O42 O 0.6948(2) 0.4777(4) 0.5725(2) 0.0379(17) Uani 1 1 d . . . . .
O43 O 0.71178(18) 0.4790(4) 0.4877(2) 0.0275(15) Uani 1 1 d . . . . .
O44 O 0.6536(2) 0.5857(4) 0.5216(2) 0.0385(18) Uani 1 1 d . . . . .
O61 O 0.58753(18) 0.2790(4) 0.5858(2) 0.0320(16) Uani 1 1 d . . . . .
O62 O 0.5384(2) 0.3596(5) 0.6424(3) 0.053(2) Uani 1 1 d . . . . .
O63 O 0.5186(2) 0.2050(5) 0.5986(3) 0.049(2) Uani 1 1 d . . . . .
O64 O 0.5690(2) 0.2015(5) 0.6642(3) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.8548(3) 0.4432(6) 0.6207(4) 0.037(3) Uani 1 1 d . . . . .
C1A C 0.7142(3) 0.2362(5) 0.5590(3) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.8249(3) 0.3715(7) 0.6317(4) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.802185 0.378284 0.611948 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.816811 0.378927 0.662557 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.836382 0.310716 0.627732 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.8375(4) 0.5391(7) 0.6239(4) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.857028 0.584006 0.614497 0.086 Uiso 1 1 calc GR . . . .
H3B H 0.830086 0.551438 0.654594 0.086 Uiso 1 1 calc GR . . . .
H3C H 0.814390 0.543479 0.604537 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.8903(3) 0.4330(8) 0.6516(4) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.901884 0.372312 0.647708 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.882141 0.440424 0.682452 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.909729 0.479915 0.644431 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.9013(3) 0.4651(7) 0.4725(4) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.8831(3) 0.5503(6) 0.4909(4) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.854905 0.549634 0.484936 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.894772 0.604055 0.476865 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.887802 0.552903 0.523042 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.8916(4) 0.4547(7) 0.4240(4) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.904726 0.400223 0.412365 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.900633 0.508788 0.407833 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.863315 0.448212 0.420027 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.9462(4) 0.4643(8) 0.4810(5) 0.062(4) Uani 1 1 d . . . . .
H8A H 0.951475 0.461385 0.513002 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.957766 0.520171 0.468875 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.957727 0.410904 0.466512 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.9565(3) 0.2605(6) 0.5638(4) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.9513(3) 0.2057(8) 0.5213(4) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.924916 0.179512 0.520315 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.970634 0.156425 0.520629 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.954874 0.245911 0.495701 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.9967(4) 0.3020(9) 0.5652(5) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.999629 0.344131 0.540144 0.097 Uiso 1 1 calc GR . . . .
H11B H 1.016351 0.253461 0.563182 0.097 Uiso 1 1 calc GR . . . .
H11C H 1.000377 0.335478 0.593077 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.9485(4) 0.1996(9) 0.6037(4) 0.056(3) Uani 1 1 d . . . . .
H12A H 0.950733 0.235726 0.630983 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.967571 0.149632 0.604594 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.922067 0.174228 0.601159 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.8831(3) 0.0878(8) 0.7111(4) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.8783(4) 0.1872(8) 0.7018(4) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.883105 0.198869 0.670345 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.897075 0.222008 0.719926 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.851691 0.206017 0.709153 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.9271(4) 0.0606(10) 0.7084(5) 0.070(4) Uani 1 1 d . . . . .
H23A H 0.930792 -0.000439 0.721234 0.104 Uiso 1 1 calc GR . . . .
H23B H 0.942947 0.104910 0.725041 0.104 Uiso 1 1 calc GR . . . .
H23C H 0.935159 0.060066 0.677332 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.8710(4) 0.0629(10) 0.7590(4) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.843487 0.078833 0.763270 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.887272 0.097029 0.780247 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.874626 -0.002781 0.763802 0.098 Uiso 1 1 calc GR . . . .
C25 C 0.8080(4) -0.1472(7) 0.6664(4) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.8488(4) -0.1888(8) 0.6627(5) 0.064(4) Uani 1 1 d . . . . .
H26A H 0.855157 -0.197519 0.631302 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.849525 -0.247873 0.677934 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.868028 -0.147487 0.676355 0.096 Uiso 1 1 calc GR . . . .
C27 C 0.7972(4) -0.1352(8) 0.7144(4) 0.060(4) Uani 1 1 d . . . . .
H27A H 0.817239 -0.098278 0.729504 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.795573 -0.195206 0.728733 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.771888 -0.104271 0.716298 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.7783(5) -0.2069(9) 0.6416(5) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.752042 -0.181051 0.645019 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.778886 -0.268898 0.653827 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.784828 -0.208856 0.610032 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.7537(4) 0.1185(8) 0.7015(4) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.7429(4) 0.1016(9) 0.7491(4) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.741160 0.035673 0.754457 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.717649 0.130204 0.755187 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.762982 0.127990 0.768762 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.7274(4) 0.0712(9) 0.6696(5) 0.069(4) Uani 1 1 d . . . . .
H31A H 0.737094 0.079979 0.639418 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.701019 0.096590 0.671805 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.726785 0.005753 0.676495 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.7562(4) 0.2175(9) 0.6907(4) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.775454 0.246821 0.710397 0.095 Uiso 1 1 calc GR . . . .
H32B H 0.730575 0.245991 0.694906 0.095 Uiso 1 1 calc GR . . . .
H32C H 0.764191 0.224957 0.659832 0.095 Uiso 1 1 calc GR . . . .
C41 C 0.6855(4) 0.5077(8) 0.6162(4) 0.046(3) Uani 1 1 d . . . . .
C42 C 0.6412(4) 0.5040(8) 0.6219(4) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.628666 0.545712 0.600677 0.083 Uiso 1 1 calc GR . . . .
H42B H 0.634626 0.522339 0.652176 0.083 Uiso 1 1 calc GR . . . .
H42C H 0.631967 0.441551 0.616478 0.083 Uiso 1 1 calc GR . . . .
C43 C 0.7055(3) 0.4398(9) 0.6472(4) 0.052(3) Uani 1 1 d . . . . .
H43A H 0.695580 0.378198 0.641127 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.700001 0.456241 0.678041 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.733761 0.441352 0.642416 0.077 Uiso 1 1 calc GR . . . .
C44 C 0.7006(4) 0.6043(8) 0.6229(5) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.728682 0.606014 0.616973 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.695900 0.623541 0.653483 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.686899 0.645700 0.602393 0.098 Uiso 1 1 calc GR . . . .
C45 C 0.7514(3) 0.5223(6) 0.4895(4) 0.035(3) Uani 1 1 d . . . . .
C46 C 0.7758(3) 0.4642(7) 0.5211(4) 0.046(3) Uani 1 1 d . . . . .
H46A H 0.764029 0.465398 0.550669 0.069 Uiso 1 1 calc GR . . . .
H46B H 0.802380 0.488720 0.522923 0.069 Uiso 1 1 calc GR . . . .
H46C H 0.776546 0.401164 0.510261 0.069 Uiso 1 1 calc GR . . . .
C47 C 0.7655(3) 0.5180(7) 0.4421(4) 0.039(3) Uani 1 1 d . . . . .
H47A H 0.770204 0.454161 0.433836 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.789909 0.552721 0.439516 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.745678 0.544320 0.422207 0.058 Uiso 1 1 calc GR . . . .
C48 C 0.7472(3) 0.6195(7) 0.5047(4) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.730928 0.653277 0.483313 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.773063 0.648002 0.506729 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.734842 0.620641 0.533843 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.6271(3) 0.6288(6) 0.4897(4) 0.053(2) Uani 1 1 d D U . . .
C50A C 0.6500(6) 0.7132(12) 0.4735(8) 0.053(2) Uani 0.56(3) 1 d D U P A 1
H50A H 0.658235 0.750085 0.499076 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H50B H 0.633196 0.749977 0.453928 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H50C H 0.673091 0.693171 0.457165 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C50B C 0.6384(9) 0.7273(11) 0.4822(11) 0.053(2) Uani 0.44(3) 1 d D U P A 2
H50D H 0.632560 0.763096 0.508811 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H50E H 0.623470 0.751702 0.456912 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H50F H 0.666386 0.731047 0.476010 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C51A C 0.5916(5) 0.6628(17) 0.5153(7) 0.053(2) Uani 0.56(3) 1 d D U P A 1
H51A H 0.577283 0.610457 0.527307 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H51B H 0.574360 0.697486 0.495283 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H51C H 0.600272 0.702362 0.539735 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C51B C 0.5871(6) 0.619(2) 0.5098(9) 0.053(2) Uani 0.44(3) 1 d D U P A 2
H51D H 0.579693 0.554260 0.510250 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H51E H 0.568016 0.653325 0.491922 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H51F H 0.587563 0.642917 0.540129 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C52A C 0.6152(7) 0.5705(14) 0.4507(7) 0.052(2) Uani 0.56(3) 1 d D U P A 1
H52A H 0.638641 0.549852 0.435134 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H52B H 0.598797 0.606456 0.430376 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H52C H 0.600546 0.517383 0.461147 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C52B C 0.6290(9) 0.5746(17) 0.4462(7) 0.052(2) Uani 0.44(3) 1 d D U P A 2
H52D H 0.655934 0.573951 0.435494 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H52E H 0.611957 0.603419 0.423907 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H52F H 0.620254 0.511709 0.451365 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C61 C 0.5204(4) 0.4387(9) 0.6250(5) 0.064(4) Uani 1 1 d . . . . .
C62 C 0.5283(4) 0.5143(10) 0.6577(6) 0.089(5) Uani 1 1 d . . . . .
H62A H 0.514414 0.569648 0.648094 0.134 Uiso 1 1 calc GR . . . .
H62B H 0.556420 0.526687 0.659107 0.134 Uiso 1 1 calc GR . . . .
H62C H 0.519135 0.496037 0.687056 0.134 Uiso 1 1 calc GR . . . .
C63 C 0.5339(5) 0.4588(10) 0.5790(6) 0.089(5) Uani 1 1 d . . . . .
H63A H 0.562288 0.467778 0.579289 0.134 Uiso 1 1 calc GR . . . .
H63B H 0.521027 0.514313 0.568070 0.134 Uiso 1 1 calc GR . . . .
H63C H 0.527224 0.407371 0.559505 0.134 Uiso 1 1 calc GR . . . .
C64 C 0.4758(4) 0.4210(10) 0.6214(6) 0.087(5) Uani 1 1 d . . . . .
H64A H 0.465809 0.403157 0.650523 0.130 Uiso 1 1 calc GR . . . .
H64B H 0.470775 0.371906 0.600013 0.130 Uiso 1 1 calc GR . . . .
H64C H 0.462579 0.476932 0.611456 0.130 Uiso 1 1 calc GR . . . .
C65 C 0.4886(4) 0.1477(10) 0.6174(5) 0.066(4) Uani 1 1 d . . . . .
C66 C 0.4722(4) 0.1886(9) 0.6592(5) 0.073(4) Uani 1 1 d . . . . .
H66A H 0.493327 0.197330 0.680953 0.110 Uiso 1 1 calc GR . . . .
H66B H 0.452501 0.147330 0.671400 0.110 Uiso 1 1 calc GR . . . .
H66C H 0.460124 0.247711 0.652263 0.110 Uiso 1 1 calc GR . . . .
C67 C 0.4565(4) 0.1425(12) 0.5810(5) 0.084(5) Uani 1 1 d . . . . .
H67A H 0.436646 0.097767 0.589655 0.126 Uiso 1 1 calc GR . . . .
H67B H 0.468160 0.123786 0.552887 0.126 Uiso 1 1 calc GR . . . .
H67C H 0.444260 0.202663 0.577437 0.126 Uiso 1 1 calc GR . . . .
C68 C 0.5056(4) 0.0533(10) 0.6277(5) 0.080(5) Uani 1 1 d . . . . .
H68A H 0.516879 0.027368 0.600726 0.120 Uiso 1 1 calc GR . . . .
H68B H 0.484792 0.013079 0.638346 0.120 Uiso 1 1 calc GR . . . .
H68C H 0.525966 0.058955 0.650612 0.120 Uiso 1 1 calc GR . . . .
C69 C 0.5922(4) 0.2226(9) 0.7027(4) 0.059(4) Uani 1 1 d . . . . .
C70 C 0.6054(5) 0.1331(11) 0.7212(5) 0.094(6) Uani 1 1 d . . . . .
H70A H 0.582617 0.095893 0.728605 0.142 Uiso 1 1 calc GR . . . .
H70B H 0.621222 0.143643 0.748077 0.142 Uiso 1 1 calc GR . . . .
H70C H 0.621203 0.101078 0.699165 0.142 Uiso 1 1 calc GR . . . .
C71 C 0.6276(4) 0.2769(10) 0.6893(5) 0.074(4) Uani 1 1 d . . . . .
H71A H 0.640399 0.246634 0.664342 0.111 Uiso 1 1 calc GR . . . .
H71B H 0.645982 0.280818 0.714447 0.111 Uiso 1 1 calc GR . . . .
H71C H 0.619565 0.338575 0.680457 0.111 Uiso 1 1 calc GR . . . .
C72 C 0.5685(5) 0.2757(12) 0.7354(5) 0.081(5) Uani 1 1 d . . . . .
H72A H 0.583309 0.282271 0.763214 0.122 Uiso 1 1 calc GR . . . .
H72B H 0.544006 0.243187 0.741095 0.122 Uiso 1 1 calc GR . . . .
H72C H 0.562634 0.336330 0.723220 0.122 Uiso 1 1 calc GR . . . .


_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
Sm1 Sm2 3.5372(7) 7_656 ?
Sm1 Si3 3.214(3) 7_656 ?
Sm1 O1 2.264(5) . ?
Sm1 O1A 2.258(7) . ?
Sm1 O2A 2.420(7) 7_656 ?
Sm1 O21 2.154(6) . ?
Sm1 O41 2.479(6) 7_656 ?
Sm1 O43 2.469(6) 7_656 ?
Sm2 Si1 3.192(3) 7_656 ?
Sm2 O1 2.466(7) 7_656 ?
Sm2 O2A 2.485(6) . ?
Sm2 O3 2.469(6) 7_656 ?
Sm2 O3A 2.295(7) . ?
Sm2 O41 2.288(6) . ?
Sm2 O61 2.150(6) . ?
Sm2 C1A 2.791(9) . ?
Si1 O1 1.631(6) . ?
Si1 O2 1.605(7) . ?
Si1 O3 1.672(7) . ?
Si1 O4 1.624(7) . ?
Si2 O21 1.577(7) . ?
Si2 O22 1.677(8) . ?
Si2 O23 1.622(7) . ?
Si2 O24 1.611(8) . ?
Si3 O41 1.607(6) . ?
Si3 O42 1.610(7) . ?
Si3 O43 1.685(7) . ?
Si3 O44 1.602(6) . ?
Si4 O61 1.601(7) . ?
Si4 O62 1.627(8) . ?
Si4 O63 1.635(8) . ?
Si4 O64 1.648(8) . ?
O1A C1A 1.274(10) . ?
O2 C1 1.445(12) . ?
O2A C1A 1.287(11) . ?
O3 C5 1.482(11) . ?
O3A C1A 1.278(11) . ?
O4 C9 1.457(12) . ?
O22 C21 1.401(15) . ?
O23 C25 1.438(12) . ?
O24 C29 1.479(14) . ?
O42 C41 1.427(12) . ?
O43 C45 1.497(11) . ?
O44 C49 1.455(13) . ?
O62 C61 1.408(15) . ?
O63 C65 1.446(15) . ?
O64 C69 1.436(14) . ?
C1 C2 1.503(14) . ?
C1 C3 1.526(14) . ?
C1 C4 1.532(15) . ?
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 C6 1.502(15) . ?
C5 C7 1.504(16) . ?
C5 C8 1.557(16) . ?
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 C10 1.520(16) . ?
C9 C11 1.504(16) . ?
C9 C12 1.523(16) . ?
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 . ?
C21 C22 1.489(16) . ?
C21 C23 1.559(17) . ?
C21 C24 1.549(16) . ?
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 C26 1.530(17) . ?
C25 C27 1.509(16) . ?
C25 C28 1.528(18) . ?
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 C30 1.505(16) . ?
C29 C31 1.482(18) . ?
C29 C32 1.488(17) . ?
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 . ?
C41 C42 1.527(16) . ?
C41 C43 1.521(16) . ?
C41 C44 1.518(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.520(13) . ?
C45 C47 1.515(15) . ?
C45 C48 1.501(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 C50A 1.545(13) . ?
C49 C50B 1.510(14) . ?
C49 C51A 1.531(13) . ?
C49 C51B 1.510(14) . ?
C49 C52A 1.505(14) . ?
C49 C52B 1.535(14) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C61 C62 1.503(18) . ?
C61 C63 1.50(2) . ?
C61 C64 1.552(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.508(18) . ?
C65 C67 1.546(19) . ?
C65 C68 1.53(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.49(2) . ?
C69 C71 1.508(18) . ?
C69 C72 1.500(19) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
Si3 Sm1 Sm2 64.15(5) 7_656 7_656 ?
O1 Sm1 Sm2 43.82(16) . 7_656 ?
O1 Sm1 Si3 100.36(17) . 7_656 ?
O1 Sm1 O2A 75.4(2) . 7_656 ?
O1 Sm1 O41 71.1(2) . 7_656 ?
O1 Sm1 O43 131.5(2) . 7_656 ?
O1A Sm1 Sm2 125.46(16) . 7_656 ?
O1A Sm1 Si3 127.30(18) . 7_656 ?
O1A Sm1 O1 120.3(2) . . ?
O1A Sm1 O2A 83.7(2) . 7_656 ?
O1A Sm1 O41 148.1(2) . 7_656 ?
O1A Sm1 O43 101.3(2) . 7_656 ?
O2A Sm1 Sm2 44.59(13) 7_656 7_656 ?
O2A Sm1 Si3 75.15(16) 7_656 7_656 ?
O2A Sm1 O41 70.0(2) 7_656 7_656 ?
O2A Sm1 O43 86.3(2) 7_656 7_656 ?
O21 Sm1 Sm2 135.86(17) . 7_656 ?
O21 Sm1 Si3 108.18(16) . 7_656 ?
O21 Sm1 O1 103.0(2) . . ?
O21 Sm1 O1A 94.7(2) . . ?
O21 Sm1 O2A 176.6(2) . 7_656 ?
O21 Sm1 O41 112.5(2) . 7_656 ?
O21 Sm1 O43 97.0(2) . 7_656 ?
O41 Sm1 Sm2 40.07(14) 7_656 7_656 ?
O41 Sm1 Si3 29.34(15) 7_656 7_656 ?
O43 Sm1 Sm2 92.63(15) 7_656 7_656 ?
O43 Sm1 Si3 31.11(15) 7_656 7_656 ?
O43 Sm1 O41 60.4(2) 7_656 7_656 ?
Si1 Sm2 Sm1 68.60(5) 7_656 7_656 ?
O1 Sm2 Sm1 39.48(13) 7_656 7_656 ?
O1 Sm2 Si1 30.17(13) 7_656 7_656 ?
O1 Sm2 O2A 70.8(2) 7_656 . ?
O1 Sm2 O3 60.28(19) 7_656 7_656 ?
O1 Sm2 C1A 96.2(2) 7_656 . ?
O2A Sm2 Sm1 43.14(15) . 7_656 ?
O2A Sm2 Si1 88.71(16) . 7_656 ?
O2A Sm2 C1A 27.5(2) . . ?
O3 Sm2 Sm1 95.28(15) 7_656 7_656 ?
O3 Sm2 Si1 31.15(15) 7_656 7_656 ?
O3 Sm2 O2A 98.0(2) 7_656 . ?
O3 Sm2 C1A 102.8(2) 7_656 . ?
O3A Sm2 Sm1 96.94(17) . 7_656 ?
O3A Sm2 Si1 121.58(18) . 7_656 ?
O3A Sm2 O1 120.7(2) . 7_656 ?
O3A Sm2 O2A 54.4(2) . . ?
O3A Sm2 O3 104.0(2) . 7_656 ?
O3A Sm2 C1A 26.9(2) . . ?
O41 Sm2 Sm1 44.21(15) . 7_656 ?
O41 Sm2 Si1 99.37(17) . 7_656 ?
O41 Sm2 O1 70.9(2) . 7_656 ?
O41 Sm2 O2A 72.0(2) . . ?
O41 Sm2 O3 130.5(2) . 7_656 ?
O41 Sm2 O3A 107.4(2) . . ?
O41 Sm2 C1A 89.6(2) . . ?
O61 Sm2 Sm1 152.56(17) . 7_656 ?
O61 Sm2 Si1 115.20(18) . 7_656 ?
O61 Sm2 O1 134.7(2) . 7_656 ?
O61 Sm2 O2A 154.4(2) . . ?
O61 Sm2 O3 98.5(2) . 7_656 ?
O61 Sm2 O3A 102.5(2) . . ?
O61 Sm2 O41 110.5(2) . . ?
O61 Sm2 C1A 128.6(3) . . ?
C1A Sm2 Sm1 70.22(19) . 7_656 ?
C1A Sm2 Si1 106.81(19) . 7_656 ?
O1 Si1 Sm2 49.5(2) . 7_656 ?
O1 Si1 O3 97.2(3) . . ?
O2 Si1 Sm2 137.6(3) . 7_656 ?
O2 Si1 O1 119.0(4) . . ?
O2 Si1 O3 107.1(4) . . ?
O2 Si1 O4 107.5(4) . . ?
O3 Si1 Sm2 49.8(2) . 7_656 ?
O4 Si1 Sm2 114.0(3) . 7_656 ?
O4 Si1 O1 114.3(3) . . ?
O4 Si1 O3 110.9(4) . . ?
O21 Si2 O22 111.6(4) . . ?
O21 Si2 O23 108.0(4) . . ?
O21 Si2 O24 115.1(4) . . ?
O23 Si2 O22 103.8(4) . . ?
O24 Si2 O22 102.2(4) . . ?
O24 Si2 O23 115.4(4) . . ?
O41 Si3 Sm1 49.1(2) . 7_656 ?
O41 Si3 O42 114.1(4) . . ?
O41 Si3 O43 98.2(3) . . ?
O42 Si3 Sm1 119.4(3) . 7_656 ?
O42 Si3 O43 105.9(4) . . ?
O43 Si3 Sm1 49.2(2) . 7_656 ?
O44 Si3 Sm1 131.6(3) . 7_656 ?
O44 Si3 O41 116.6(3) . . ?
O44 Si3 O42 108.6(4) . . ?
O44 Si3 O43 112.7(4) . . ?
O61 Si4 O62 112.3(4) . . ?
O61 Si4 O63 108.5(4) . . ?
O61 Si4 O64 112.5(4) . . ?
O62 Si4 O63 111.8(4) . . ?
O62 Si4 O64 106.2(5) . . ?
O63 Si4 O64 105.2(4) . . ?
Sm1 O1 Sm2 96.7(2) . 7_656 ?
Si1 O1 Sm1 154.6(4) . . ?
Si1 O1 Sm2 100.4(3) . 7_656 ?
C1A O1A Sm1 147.7(6) . . ?
C1 O2 Si1 133.0(6) . . ?
Sm1 O2A Sm2 92.3(2) 7_656 . ?
C1A O2A Sm1 168.4(6) . 7_656 ?
C1A O2A Sm2 89.6(5) . . ?
Si1 O3 Sm2 99.0(3) . 7_656 ?
C5 O3 Sm2 129.0(6) . 7_656 ?
C5 O3 Si1 130.4(6) . . ?
C1A O3A Sm2 98.7(6) . . ?
C9 O4 Si1 133.1(6) . . ?
Si2 O21 Sm1 164.6(4) . . ?
C21 O22 Si2 129.8(7) . . ?
C25 O23 Si2 132.4(7) . . ?
C29 O24 Si2 133.7(7) . . ?
Sm2 O41 Sm1 95.7(2) . 7_656 ?
Si3 O41 Sm1 101.6(3) . 7_656 ?
Si3 O41 Sm2 134.0(4) . . ?
C41 O42 Si3 135.3(7) . . ?
Si3 O43 Sm1 99.7(3) . 7_656 ?
C45 O43 Sm1 128.3(5) . 7_656 ?
C45 O43 Si3 128.6(6) . . ?
C49 O44 Si3 134.2(6) . . ?
Si4 O61 Sm2 165.8(4) . . ?
C61 O62 Si4 135.2(8) . . ?
C65 O63 Si4 131.6(8) . . ?
C69 O64 Si4 132.5(8) . . ?
O2 C1 C2 109.1(8) . . ?
O2 C1 C3 104.9(9) . . ?
O2 C1 C4 111.1(9) . . ?
C2 C1 C3 111.3(10) . . ?
C2 C1 C4 109.6(9) . . ?
C3 C1 C4 110.8(9) . . ?
O1A C1A Sm2 176.5(7) . . ?
O1A C1A O2A 120.5(8) . . ?
O1A C1A O3A 122.2(8) . . ?
O2A C1A Sm2 62.9(4) . . ?
O3A C1A Sm2 54.4(5) . . ?
O3A C1A O2A 117.3(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 110.8(9) . . ?
O3 C5 C7 105.1(8) . . ?
O3 C5 C8 107.4(8) . . ?
C6 C5 C7 110.9(10) . . ?
C6 C5 C8 110.9(9) . . ?
C7 C5 C8 111.4(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.6(8) . . ?
O4 C9 C11 106.2(8) . . ?
O4 C9 C12 107.2(9) . . ?
C10 C9 C12 109.6(9) . . ?
C11 C9 C10 109.6(10) . . ?
C11 C9 C12 112.7(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 113.9(10) . . ?
O22 C21 C23 105.4(10) . . ?
O22 C21 C24 110.0(10) . . ?
C22 C21 C23 110.1(10) . . ?
C22 C21 C24 112.0(11) . . ?
C24 C21 C23 104.8(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 107.8(10) . . ?
O23 C25 C27 112.0(9) . . ?
O23 C25 C28 104.9(10) . . ?
C27 C25 C26 110.4(11) . . ?
C27 C25 C28 111.6(11) . . ?
C28 C25 C26 110.0(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 104.5(9) . . ?
O24 C29 C31 110.2(10) . . ?
O24 C29 C32 106.0(10) . . ?
C31 C29 C30 112.9(11) . . ?
C31 C29 C32 110.4(11) . . ?
C32 C29 C30 112.5(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 108.9(9) . . ?
O42 C41 C43 105.3(9) . . ?
O42 C41 C44 109.2(10) . . ?
C43 C41 C42 110.4(10) . . ?
C44 C41 C42 110.8(10) . . ?
C44 C41 C43 112.1(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 106.1(8) . . ?
O43 C45 C47 104.2(8) . . ?
O43 C45 C48 108.8(8) . . ?
C47 C45 C46 113.0(9) . . ?
C48 C45 C46 113.1(9) . . ?
C48 C45 C47 111.1(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50A 104.0(11) . . ?
O44 C49 C50B 110.8(14) . . ?
O44 C49 C51A 107.5(11) . . ?
O44 C49 C51B 104.8(13) . . ?
O44 C49 C52A 115.6(11) . . ?
O44 C49 C52B 108.0(13) . . ?
C50B C49 C51B 112.6(10) . . ?
C50B C49 C52B 110.6(11) . . ?
C51A C49 C50A 107.9(9) . . ?
C51B C49 C52B 109.8(11) . . ?
C52A C49 C50A 109.8(11) . . ?
C52A C49 C51A 111.6(10) . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O62 C61 C62 106.8(12) . . ?
O62 C61 C63 111.6(11) . . ?
O62 C61 C64 108.4(11) . . ?
C62 C61 C64 109.7(12) . . ?
C63 C61 C62 114.0(14) . . ?
C63 C61 C64 106.3(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 111.6(10) . . ?
O63 C65 C67 104.7(12) . . ?
O63 C65 C68 109.5(11) . . ?
C66 C65 C67 110.1(12) . . ?
C66 C65 C68 109.4(13) . . ?
C68 C65 C67 111.5(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 106.1(11) . . ?
O64 C69 C71 109.6(11) . . ?
O64 C69 C72 110.1(11) . . ?
C70 C69 C71 108.7(13) . . ?
C70 C69 C72 112.0(13) . . ?
C72 C69 C71 110.2(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
Sm1 Si3 O41 Sm2 109.8(5) 7_656 . . . ?
Sm1 Si3 O42 C41 -154.4(9) 7_656 . . . ?
Sm1 Si3 O43 C45 -160.1(8) 7_656 . . . ?
Sm1 Si3 O44 C49 17.4(10) 7_656 . . . ?
Sm1 O1A C1A O2A -39.3(15) . . . . ?
Sm1 O1A C1A O3A 138.5(9) . . . . ?
Sm1 O2A C1A Sm2 99(3) 7_656 . . . ?
Sm1 O2A C1A O1A -81(3) 7_656 . . . ?
Sm1 O2A C1A O3A 101(3) 7_656 . . . ?
Sm1 O43 C45 C46 -74.5(10) 7_656 . . . ?
Sm1 O43 C45 C47 45.0(9) 7_656 . . . ?
Sm1 O43 C45 C48 163.6(7) 7_656 . . . ?
Sm2 Si1 O1 Sm1 -131.5(10) 7_656 . . . ?
Sm2 Si1 O2 C1 125.1(7) 7_656 . . . ?
Sm2 Si1 O3 C5 -166.5(9) 7_656 . . . ?
Sm2 Si1 O4 C9 -29.4(10) 7_656 . . . ?
Sm2 O2A C1A O1A 179.2(7) . . . . ?
Sm2 O2A C1A O3A 1.3(7) . . . . ?
Sm2 O3 C5 C6 137.7(8) 7_656 . . . ?
Sm2 O3 C5 C7 17.8(11) 7_656 . . . ?
Sm2 O3 C5 C8 -101.0(9) 7_656 . . . ?
Sm2 O3A C1A O1A -179.2(7) . . . . ?
Sm2 O3A C1A O2A -1.4(8) . . . . ?
Si1 O2 C1 C2 -59.4(11) . . . . ?
Si1 O2 C1 C3 -178.8(7) . . . . ?
Si1 O2 C1 C4 61.4(11) . . . . ?
Si1 O3 C5 C6 -59.6(12) . . . . ?
Si1 O3 C5 C7 -179.5(7) . . . . ?
Si1 O3 C5 C8 61.7(11) . . . . ?
Si1 O4 C9 C10 32.3(14) . . . . ?
Si1 O4 C9 C11 151.7(9) . . . . ?
Si1 O4 C9 C12 -87.6(11) . . . . ?
Si2 O22 C21 C22 -41.7(14) . . . . ?
Si2 O22 C21 C23 -162.5(8) . . . . ?
Si2 O22 C21 C24 85.0(11) . . . . ?
Si2 O23 C25 C26 -87.7(12) . . . . ?
Si2 O23 C25 C27 33.9(15) . . . . ?
Si2 O23 C25 C28 155.2(9) . . . . ?
Si2 O24 C29 C30 153.0(9) . . . . ?
Si2 O24 C29 C31 31.5(14) . . . . ?
Si2 O24 C29 C32 -87.9(12) . . . . ?
Si3 O42 C41 C42 36.9(14) . . . . ?
Si3 O42 C41 C43 155.2(8) . . . . ?
Si3 O42 C41 C44 -84.2(12) . . . . ?
Si3 O43 C45 C46 80.2(9) . . . . ?
Si3 O43 C45 C47 -160.3(6) . . . . ?
Si3 O43 C45 C48 -41.7(11) . . . . ?
Si3 O44 C49 C50A -117.7(12) . . . . ?
Si3 O44 C49 C50B -137.0(14) . . . . ?
Si3 O44 C49 C51A 128.0(12) . . . . ?
Si3 O44 C49 C51B 101.3(15) . . . . ?
Si3 O44 C49 C52A 2.7(16) . . . . ?
Si3 O44 C49 C52B -15.7(16) . . . . ?
Si4 O62 C61 C62 -157.6(10) . . . . ?
Si4 O62 C61 C63 -32.4(18) . . . . ?
Si4 O62 C61 C64 84.3(15) . . . . ?
Si4 O63 C65 C66 40.5(17) . . . . ?
Si4 O63 C65 C67 159.5(9) . . . . ?
Si4 O63 C65 C68 -80.9(13) . . . . ?
Si4 O64 C69 C70 -163.3(10) . . . . ?
Si4 O64 C69 C71 -46.0(17) . . . . ?
Si4 O64 C69 C72 75.4(14) . . . . ?
O1 Si1 O2 C1 64.8(9) . . . . ?
O1 Si1 O3 Sm2 -15.3(3) . . . 7_656 ?
O1 Si1 O3 C5 178.2(8) . . . . ?
O1 Si1 O4 C9 25.2(11) . . . . ?
O2 Si1 O1 Sm1 -1.9(11) . . . . ?
O2 Si1 O1 Sm2 129.6(4) . . . 7_656 ?
O2 Si1 O3 Sm2 -138.7(3) . . . 7_656 ?
O2 Si1 O3 C5 54.8(8) . . . . ?
O2 Si1 O4 C9 159.7(9) . . . . ?
O3 Si1 O1 Sm1 -116.1(9) . . . . ?
O3 Si1 O1 Sm2 15.4(3) . . . 7_656 ?
O3 Si1 O2 C1 173.5(8) . . . . ?
O3 Si1 O4 C9 -83.5(10) . . . . ?
O4 Si1 O1 Sm1 127.0(8) . . . . ?
O4 Si1 O1 Sm2 -101.5(4) . . . 7_656 ?
O4 Si1 O2 C1 -67.2(8) . . . . ?
O4 Si1 O3 Sm2 104.3(3) . . . 7_656 ?
O4 Si1 O3 C5 -62.2(8) . . . . ?
O21 Si2 O22 C21 86.4(10) . . . . ?
O21 Si2 O23 C25 170.5(9) . . . . ?
O21 Si2 O24 C29 51.3(11) . . . . ?
O22 Si2 O21 Sm1 149.6(14) . . . . ?
O22 Si2 O23 C25 51.9(11) . . . . ?
O22 Si2 O24 C29 172.4(9) . . . . ?
O23 Si2 O21 Sm1 36.1(16) . . . . ?
O23 Si2 O22 C21 -157.6(9) . . . . ?
O23 Si2 O24 C29 -75.6(10) . . . . ?
O24 Si2 O21 Sm1 -94.5(15) . . . . ?
O24 Si2 O22 C21 -37.2(10) . . . . ?
O24 Si2 O23 C25 -59.1(11) . . . . ?
O41 Si3 O42 C41 -99.3(10) . . . . ?
O41 Si3 O43 Sm1 -2.7(3) . . . 7_656 ?
O41 Si3 O43 C45 -162.8(7) . . . . ?
O41 Si3 O44 C49 -40.2(10) . . . . ?
O42 Si3 O41 Sm1 -108.9(4) . . . 7_656 ?
O42 Si3 O41 Sm2 1.0(6) . . . . ?
O42 Si3 O43 Sm1 115.3(3) . . . 7_656 ?
O42 Si3 O43 C45 -44.8(7) . . . . ?
O42 Si3 O44 C49 -170.7(8) . . . . ?
O43 Si3 O41 Sm1 2.7(3) . . . 7_656 ?
O43 Si3 O41 Sm2 112.5(5) . . . . ?
O43 Si3 O42 C41 153.9(9) . . . . ?
O43 Si3 O44 C49 72.3(9) . . . . ?
O44 Si3 O41 Sm1 123.3(4) . . . 7_656 ?
O44 Si3 O41 Sm2 -126.9(5) . . . . ?
O44 Si3 O42 C41 32.6(10) . . . . ?
O44 Si3 O43 Sm1 -126.1(3) . . . 7_656 ?
O44 Si3 O43 C45 73.8(7) . . . . ?
O61 Si4 O62 C61 60.4(12) . . . . ?
O61 Si4 O63 C65 156.7(10) . . . . ?
O61 Si4 O64 C69 78.5(11) . . . . ?
O62 Si4 O61 Sm2 164.0(16) . . . . ?
O62 Si4 O63 C65 -78.8(12) . . . . ?
O62 Si4 O64 C69 -44.8(12) . . . . ?
O63 Si4 O61 Sm2 -71.8(18) . . . . ?
O63 Si4 O62 C61 -61.9(12) . . . . ?
O63 Si4 O64 C69 -163.5(10) . . . . ?
O64 Si4 O61 Sm2 44.2(18) . . . . ?
O64 Si4 O62 C61 -176.2(11) . . . . ?
O64 Si4 O63 C65 36.0(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.094 0.250 10.2 0.0 ?
2 0.000 0.343 0.750 621.1 89.1 C6H14
3 0.000 0.657 0.250 621.1 88.9 C6H14
4 0.000 0.906 0.750 10.2 0.0 ?
5 0.500 0.157 0.250 621.1 88.9 C6H14
6 0.500 0.843 0.750 621.1 89.1 C6H14
7 0.500 0.406 0.750 10.2 0.0 ?
8 0.500 0.594 0.250 10.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.938
_oxdiff_exptl_absorpt_empirical_full_min 0.180
