# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1518414'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;



_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H76 Eu2 Si2, C7 H8'
_chemical_formula_sum            'C53 H84 Eu2 Si2'
_chemical_formula_weight         1081.30
_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 0.0181 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'
Eu Eu -8.9294 11.1857 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8290(3)
_cell_length_b                   15.4443(2)
_cell_length_c                   20.1752(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.8178(15)
_cell_angle_gamma                90
_cell_volume                     5166.99(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3570
_cell_measurement_theta_min      3.1960
_shelx_estimated_absorpt_T_max   0.075
_shelx_estimated_absorpt_T_min   0.041
_exptl_absorpt_coefficient_mu    17.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.404
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8937
_reflns_number_total             9914
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

Atoms C47>C53 constitute a co-crystallised molecule of toluene solvent, 
included in the model. However, 76 Ang3 of residual solvent electron density 
could not be adequately modelled and this led to C level alert
"Structure Contains Solvent Accessible VOIDS"
;




_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  
;
OLEX2 (Dolomanov et al, 2009), SHELXL-2013 (Sheldrick, 2013), 
PLATON (Spek, 2003), WinGX (Farrugia, 2013)
;

_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.072
_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)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1308

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C24(H24), C9(H9), C15(H15), C12(H12)
2.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C),
 C13(H13A,H13B,H13C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C53(H53A,H53B,H53C)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3), C2(H2), C51(H51), C52(H52), C47(H47), C48(H48),
 C49(H49)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C8 C 0.5270(2) 0.3136(3) 0.5792(2) 0.0312(8) Uani 1 1 d . . . . .
C7 C 0.5082(3) 0.4035(3) 0.5815(2) 0.0335(8) Uani 1 1 d . . . . .
H7 H 0.500108 0.440209 0.543163 0.040 Uiso 1 1 calc R . . . .
C6 C 0.5029(3) 0.4316(3) 0.6469(2) 0.0319(8) Uani 1 1 d . . . . .
H6 H 0.492090 0.488944 0.660040 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5169(2) 0.3572(3) 0.69029(19) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.5313(2) 0.2847(3) 0.6478(2) 0.0284(8) Uani 1 1 d . . . . .
C3 C 0.5675(3) 0.2163(3) 0.6918(2) 0.0317(8) Uani 1 1 d . . . . .
H3 H 0.583142 0.160740 0.678480 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5752(3) 0.2477(3) 0.7582(2) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.597881 0.215357 0.796836 0.040 Uiso 1 1 calc R . . . .
C1 C 0.5449(2) 0.3345(3) 0.7605(2) 0.0311(8) Uani 1 1 d . . . . .
C18 C 0.4508(3) 0.1836(3) 0.4670(2) 0.0390(10) Uani 1 1 d . . . . .
H18 H 0.464250 0.151447 0.427321 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3780(3) 0.2412(4) 0.4421(3) 0.0507(12) Uani 1 1 d . . . . .
H19A H 0.392328 0.283859 0.410161 0.076 Uiso 1 1 calc R . . . .
H19B H 0.333193 0.205456 0.419843 0.076 Uiso 1 1 calc R . . . .
H19C H 0.361756 0.271356 0.480438 0.076 Uiso 1 1 calc R . . . .
C20 C 0.4290(4) 0.1167(4) 0.5171(3) 0.0531(13) Uani 1 1 d . . . . .
H20A H 0.475912 0.079967 0.532800 0.080 Uiso 1 1 calc R . . . .
H20B H 0.412839 0.146607 0.555484 0.080 Uiso 1 1 calc R . . . .
H20C H 0.384276 0.080707 0.494889 0.080 Uiso 1 1 calc R . . . .
C21 C 0.5607(3) 0.3314(3) 0.4371(2) 0.0401(10) Uani 1 1 d . . . . .
H21 H 0.516828 0.375466 0.435074 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5530(4) 0.2947(4) 0.3656(2) 0.0519(13) Uani 1 1 d . . . . .
H23A H 0.502212 0.262799 0.354312 0.078 Uiso 1 1 calc R . . . .
H23B H 0.553711 0.342399 0.333579 0.078 Uiso 1 1 calc R . . . .
H23C H 0.598305 0.255637 0.363101 0.078 Uiso 1 1 calc R . . . .
C22 C 0.6399(4) 0.3817(4) 0.4557(3) 0.0525(13) Uani 1 1 d . . . . .
H22A H 0.643986 0.404676 0.501412 0.079 Uiso 1 1 calc R . . . .
H22B H 0.685435 0.342846 0.453539 0.079 Uiso 1 1 calc R . . . .
H22C H 0.640841 0.429608 0.424017 0.079 Uiso 1 1 calc R . . . .
C24 C 0.6286(3) 0.1700(3) 0.5297(2) 0.0408(10) Uani 1 1 d . . . . .
H24 H 0.606033 0.122415 0.554570 0.049 Uiso 1 1 calc R . . . .
C26 C 0.6570(4) 0.1271(5) 0.4690(3) 0.0649(17) Uani 1 1 d . . . . .
H26A H 0.610331 0.104105 0.438369 0.097 Uiso 1 1 calc R . . . .
H26B H 0.684561 0.170155 0.445315 0.097 Uiso 1 1 calc R . . . .
H26C H 0.694323 0.079768 0.484652 0.097 Uiso 1 1 calc R . . . .
C25 C 0.7014(3) 0.2064(4) 0.5783(3) 0.0438(10) Uani 1 1 d . . . . .
H25A H 0.682776 0.233565 0.616777 0.066 Uiso 1 1 calc R . . . .
H25B H 0.738786 0.159235 0.594166 0.066 Uiso 1 1 calc R . . . .
H25C H 0.729025 0.249622 0.554829 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4413(3) 0.3406(3) 0.8688(2) 0.0415(10) Uani 1 1 d . . . . .
H9 H 0.448203 0.276534 0.865071 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3644(3) 0.3633(4) 0.8197(3) 0.0557(14) Uani 1 1 d . . . . .
H11A H 0.372600 0.351945 0.773591 0.083 Uiso 1 1 calc R . . . .
H11B H 0.319667 0.327868 0.829776 0.083 Uiso 1 1 calc R . . . .
H11C H 0.351802 0.424716 0.824452 0.083 Uiso 1 1 calc R . . . .
C10 C 0.4305(4) 0.3577(5) 0.9417(3) 0.0627(17) Uani 1 1 d . . . . .
H10A H 0.480356 0.342681 0.972212 0.094 Uiso 1 1 calc R . . . .
H10B H 0.418216 0.419034 0.947028 0.094 Uiso 1 1 calc R . . . .
H10C H 0.386081 0.322186 0.952352 0.094 Uiso 1 1 calc R . . . .
C15 C 0.5107(3) 0.5096(3) 0.8171(2) 0.0397(9) Uani 1 1 d . . . . .
H15 H 0.467379 0.509253 0.776479 0.048 Uiso 1 1 calc R . . . .
C16 C 0.4783(4) 0.5647(4) 0.8699(3) 0.0554(13) Uani 1 1 d . . . . .
H16A H 0.431778 0.535556 0.883307 0.083 Uiso 1 1 calc R . . . .
H16B H 0.520611 0.572068 0.909347 0.083 Uiso 1 1 calc R . . . .
H16C H 0.461783 0.621499 0.850758 0.083 Uiso 1 1 calc R . . . .
C17 C 0.5837(4) 0.5539(4) 0.7953(3) 0.0515(12) Uani 1 1 d . . . . .
H17A H 0.603694 0.518011 0.761597 0.077 Uiso 1 1 calc R . . . .
H17B H 0.567565 0.610691 0.775862 0.077 Uiso 1 1 calc R . . . .
H17C H 0.626393 0.561261 0.834451 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6276(3) 0.3754(4) 0.9036(2) 0.0466(12) Uani 1 1 d . . . . .
H12 H 0.673820 0.382528 0.878815 0.056 Uiso 1 1 calc R . . . .
C14 C 0.6350(5) 0.2830(4) 0.9338(3) 0.0641(17) Uani 1 1 d . . . . .
H14A H 0.626162 0.240262 0.897379 0.096 Uiso 1 1 calc R . . . .
H14B H 0.689023 0.275185 0.960244 0.096 Uiso 1 1 calc R . . . .
H14C H 0.594528 0.275093 0.962915 0.096 Uiso 1 1 calc R . . . .
C13 C 0.6418(4) 0.4398(5) 0.9624(3) 0.0622(15) Uani 1 1 d . . . . .
H13A H 0.637496 0.499070 0.944761 0.093 Uiso 1 1 calc R . . . .
H13B H 0.601304 0.430681 0.991250 0.093 Uiso 1 1 calc R . . . .
H13C H 0.695800 0.430773 0.988579 0.093 Uiso 1 1 calc R . . . .
C37 C 0.8197(3) 0.4108(3) 0.6370(2) 0.0394(10) Uani 1 1 d . . . . .
C38 C 0.7779(3) 0.4906(3) 0.6275(3) 0.0407(10) Uani 1 1 d . . . . .
C39 C 0.7660(3) 0.5207(3) 0.6907(3) 0.0403(10) Uani 1 1 d . . . . .
C40 C 0.7996(3) 0.4601(3) 0.7401(2) 0.0395(9) Uani 1 1 d . . . . .
C41 C 0.8321(3) 0.3912(3) 0.7065(3) 0.0400(9) Uani 1 1 d . . . . .
C42 C 0.8547(3) 0.3621(4) 0.5832(3) 0.0519(13) Uani 1 1 d . . . . .
H42A H 0.880612 0.308774 0.602443 0.078 Uiso 1 1 calc R . . . .
H42B H 0.811451 0.347531 0.545912 0.078 Uiso 1 1 calc R . . . .
H42C H 0.894774 0.398530 0.566570 0.078 Uiso 1 1 calc R . . . .
C43 C 0.7607(4) 0.5410(4) 0.5621(3) 0.0557(14) Uani 1 1 d . . . . .
H43A H 0.774171 0.505320 0.525449 0.084 Uiso 1 1 calc R . . . .
H43B H 0.703434 0.556512 0.552480 0.084 Uiso 1 1 calc R . . . .
H43C H 0.793449 0.593854 0.566238 0.084 Uiso 1 1 calc R . . . .
C44 C 0.7324(3) 0.6093(3) 0.7037(3) 0.0513(12) Uani 1 1 d . . . . .
H44A H 0.729831 0.615228 0.751602 0.077 Uiso 1 1 calc R . . . .
H44B H 0.767586 0.654441 0.690430 0.077 Uiso 1 1 calc R . . . .
H44C H 0.678154 0.615501 0.677261 0.077 Uiso 1 1 calc R . . . .
C45 C 0.8062(3) 0.4690(4) 0.8152(3) 0.0488(11) Uani 1 1 d . . . . .
H45A H 0.832080 0.417243 0.837309 0.073 Uiso 1 1 calc R . . . .
H45B H 0.838729 0.520133 0.830604 0.073 Uiso 1 1 calc R . . . .
H45C H 0.752250 0.475463 0.826691 0.073 Uiso 1 1 calc R . . . .
C46 C 0.8759(3) 0.3128(4) 0.7399(3) 0.0525(12) Uani 1 1 d . . . . .
H46A H 0.875830 0.315018 0.788459 0.079 Uiso 1 1 calc R . . . .
H46B H 0.848476 0.259980 0.721234 0.079 Uiso 1 1 calc R . . . .
H46C H 0.931587 0.312616 0.731673 0.079 Uiso 1 1 calc R . . . .
C29 C 0.3345(3) 0.0642(3) 0.7108(2) 0.0329(8) Uani 1 1 d . . . . .
C30 C 0.4169(3) 0.0461(3) 0.7350(2) 0.0351(9) Uani 1 1 d . . . . .
C31 C 0.4362(3) 0.0746(3) 0.8017(2) 0.0373(9) Uani 1 1 d . . . . .
C27 C 0.3651(3) 0.1114(3) 0.8197(2) 0.0359(9) Uani 1 1 d . . . . .
C28 C 0.3022(3) 0.1045(3) 0.7633(2) 0.0351(9) Uani 1 1 d . . . . .
C34 C 0.2884(3) 0.0360(3) 0.6435(2) 0.0400(10) Uani 1 1 d . . . . .
H34A H 0.325723 0.009879 0.616843 0.060 Uiso 1 1 calc R . . . .
H34B H 0.247391 -0.006568 0.650291 0.060 Uiso 1 1 calc R . . . .
H34C H 0.262227 0.086391 0.619548 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4721(3) -0.0031(3) 0.6967(3) 0.0446(11) Uani 1 1 d . . . . .
H35A H 0.443808 -0.015128 0.651048 0.067 Uiso 1 1 calc R . . . .
H35B H 0.520247 0.031804 0.694386 0.067 Uiso 1 1 calc R . . . .
H35C H 0.488189 -0.057755 0.719783 0.067 Uiso 1 1 calc R . . . .
C36 C 0.5145(4) 0.0609(4) 0.8494(3) 0.0518(12) Uani 1 1 d . . . . .
H36A H 0.511090 0.087877 0.892823 0.078 Uiso 1 1 calc R . . . .
H36B H 0.524382 -0.001335 0.855871 0.078 Uiso 1 1 calc R . . . .
H36C H 0.558732 0.087135 0.830620 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3534(4) 0.1360(4) 0.8896(3) 0.0491(12) Uani 1 1 d . . . . .
H32A H 0.405758 0.136292 0.919669 0.074 Uiso 1 1 calc R . . . .
H32B H 0.329322 0.193871 0.888743 0.074 Uiso 1 1 calc R . . . .
H32C H 0.317663 0.094010 0.905961 0.074 Uiso 1 1 calc R . . . .
C33 C 0.2159(3) 0.1278(4) 0.7646(3) 0.0449(11) Uani 1 1 d . . . . .
H33A H 0.211843 0.155120 0.807719 0.067 Uiso 1 1 calc R . . . .
H33B H 0.196771 0.168193 0.727868 0.067 Uiso 1 1 calc R . . . .
H33C H 0.182772 0.075269 0.759036 0.067 Uiso 1 1 calc R . . . .
C50 C 0.1662(3) 0.3272(4) 0.6543(3) 0.0461(11) Uani 1 1 d . . . . .
C51 C 0.2155(4) 0.3999(4) 0.6663(3) 0.0527(13) Uani 1 1 d . . . . .
H51 H 0.198679 0.447862 0.689962 0.063 Uiso 1 1 calc R . . . .
C52 C 0.2889(3) 0.4028(4) 0.6439(3) 0.0498(12) Uani 1 1 d . . . . .
H52 H 0.321797 0.452955 0.652639 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3153(3) 0.3345(4) 0.6092(2) 0.0417(10) Uani 1 1 d . . . . .
H47 H 0.365563 0.337211 0.593862 0.050 Uiso 1 1 calc R . . . .
C48 C 0.2667(3) 0.2617(3) 0.5974(3) 0.0427(10) Uani 1 1 d . . . . .
H48 H 0.283891 0.213868 0.573857 0.051 Uiso 1 1 calc R . . . .
C49 C 0.1926(3) 0.2581(3) 0.6199(3) 0.0449(11) Uani 1 1 d . . . . .
H49 H 0.159993 0.207748 0.611452 0.054 Uiso 1 1 calc R . . . .
C53 C 0.0861(4) 0.3232(5) 0.6782(4) 0.0659(17) Uani 1 1 d . . . . .
H53A H 0.077337 0.377258 0.701418 0.099 Uiso 1 1 calc R . . . .
H53B H 0.042830 0.315376 0.639557 0.099 Uiso 1 1 calc R . . . .
H53C H 0.086094 0.274431 0.709311 0.099 Uiso 1 1 calc R . . . .
Si2 Si 0.54271(7) 0.25039(8) 0.50404(5) 0.0311(2) Uani 1 1 d . . . . .
Si1 Si 0.53282(7) 0.39179(8) 0.83945(5) 0.0329(2) Uani 1 1 d . . . . .
Eu2 Eu 0.66591(2) 0.37408(2) 0.66970(2) 0.03296(10) Uani 1 1 d . . . . .
Eu1 Eu 0.40960(2) 0.22347(2) 0.72161(2) 0.02939(9) Uani 1 1 d . . . . .


_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
C8 C7 1.426(6) . ?
C8 C4 1.444(5) . ?
C8 Si2 1.860(4) . ?
C8 Eu2 2.866(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(6) . ?
C7 Eu2 2.968(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.440(6) . ?
C6 Eu2 2.846(4) . ?
C5 C4 1.455(5) . ?
C5 C1 1.457(6) . ?
C5 Eu2 2.624(4) . ?
C5 Eu1 2.883(4) . ?
C4 C3 1.446(6) . ?
C4 Eu2 2.624(4) . ?
C4 Eu1 2.890(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.409(6) . ?
C3 Eu2 3.021(4) . ?
C3 Eu1 2.825(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.437(6) . ?
C2 Eu2 3.202(4) . ?
C2 Eu1 2.785(5) . ?
C1 Si1 1.864(4) . ?
C1 Eu2 3.025(4) . ?
C1 Eu1 2.850(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.529(8) . ?
C18 C20 1.533(7) . ?
C18 Si2 1.902(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C23 1.535(6) . ?
C21 C22 1.533(7) . ?
C21 Si2 1.903(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.539(7) . ?
C24 C25 1.539(7) . ?
C24 Si2 1.909(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C11 1.529(8) . ?
C9 C10 1.536(6) . ?
C9 Si1 1.913(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Eu1 3.111(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(7) . ?
C15 C17 1.534(7) . ?
C15 Si1 1.896(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C14 1.548(9) . ?
C12 C13 1.536(7) . ?
C12 Si1 1.891(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C37 C38 1.416(7) . ?
C37 C41 1.415(7) . ?
C37 C42 1.520(7) . ?
C37 Eu2 2.835(4) . ?
C38 C39 1.404(7) . ?
C38 C43 1.516(7) . ?
C38 Eu2 2.839(5) . ?
C39 C40 1.413(7) . ?
C39 C44 1.521(7) . ?
C39 Eu2 2.811(5) . ?
C40 C41 1.420(7) . ?
C40 C45 1.507(7) . ?
C40 Eu2 2.784(5) . ?
C41 C46 1.515(7) . ?
C41 Eu2 2.781(5) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 C30 1.417(7) . ?
C29 C28 1.414(6) . ?
C29 C34 1.510(6) . ?
C29 Eu1 2.757(4) . ?
C30 C31 1.400(7) . ?
C30 C35 1.511(6) . ?
C30 Eu1 2.754(5) . ?
C31 C27 1.425(6) . ?
C31 C36 1.509(7) . ?
C31 Eu1 2.801(4) . ?
C27 C28 1.421(7) . ?
C27 C32 1.506(6) . ?
C27 Eu1 2.825(4) . ?
C28 C33 1.500(6) . ?
C28 Eu1 2.805(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 C51 1.392(8) . ?
C50 C49 1.387(7) . ?
C50 C53 1.509(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(8) . ?
C52 H52 0.9500 . ?
C52 C47 1.381(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C47 Eu1 3.061(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(7) . ?
C48 Eu1 3.218(5) . ?
C49 H49 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C7 C8 C4 104.2(3) . . ?
C7 C8 Si2 126.9(3) . . ?
C7 C8 Eu2 79.9(2) . . ?
C4 C8 Si2 128.9(3) . . ?
C4 C8 Eu2 65.7(2) . . ?
Si2 C8 Eu2 118.48(18) . . ?
C8 C7 H7 123.8 . . ?
C8 C7 Eu2 71.9(2) . . ?
C6 C7 C8 112.4(4) . . ?
C6 C7 H7 123.8 . . ?
C6 C7 Eu2 71.2(2) . . ?
Eu2 C7 H7 124.7 . . ?
C7 C6 H6 126.5 . . ?
C7 C6 C5 107.0(4) . . ?
C7 C6 Eu2 80.9(3) . . ?
C5 C6 H6 126.5 . . ?
C5 C6 Eu2 66.3(2) . . ?
Eu2 C6 H6 118.1 . . ?
C6 C5 C4 106.4(3) . . ?
C6 C5 C1 140.8(4) . . ?
C6 C5 Eu2 83.5(2) . . ?
C6 C5 Eu1 131.4(3) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 Eu2 73.9(2) . . ?
C4 C5 Eu1 75.7(2) . . ?
C1 C5 Eu2 91.1(2) . . ?
C1 C5 Eu1 74.0(2) . . ?
Eu2 C5 Eu1 139.21(16) . . ?
C8 C4 C5 109.9(4) . . ?
C8 C4 C3 139.6(4) . . ?
C8 C4 Eu2 84.3(2) . . ?
C8 C4 Eu1 132.1(3) . . ?
C5 C4 Eu2 73.9(2) . . ?
C5 C4 Eu1 75.1(2) . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 Eu2 91.1(3) . . ?
C3 C4 Eu1 72.9(2) . . ?
Eu2 C4 Eu1 138.80(15) . . ?
C4 C3 H3 126.5 . . ?
C4 C3 Eu2 60.3(2) . . ?
C4 C3 Eu1 77.8(2) . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C2 C3 Eu2 84.2(3) . . ?
C2 C3 Eu1 73.9(2) . . ?
Eu2 C3 H3 120.1 . . ?
Eu1 C3 H3 114.3 . . ?
Eu1 C3 Eu2 123.99(15) . . ?
C3 C2 H2 124.0 . . ?
C3 C2 C1 112.1(4) . . ?
C3 C2 Eu2 69.8(2) . . ?
C3 C2 Eu1 77.1(3) . . ?
C1 C2 H2 124.0 . . ?
C1 C2 Eu2 69.9(2) . . ?
C1 C2 Eu1 77.8(2) . . ?
Eu2 C2 H2 128.0 . . ?
Eu1 C2 H2 112.9 . . ?
Eu1 C2 Eu2 119.02(15) . . ?
C5 C1 Si1 130.7(3) . . ?
C5 C1 Eu2 60.1(2) . . ?
C5 C1 Eu1 76.5(2) . . ?
C2 C1 C5 104.5(3) . . ?
C2 C1 Si1 124.2(3) . . ?
C2 C1 Eu2 83.6(2) . . ?
C2 C1 Eu1 72.7(2) . . ?
Si1 C1 Eu2 127.16(19) . . ?
Si1 C1 Eu1 108.83(17) . . ?
Eu1 C1 Eu2 122.93(13) . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 109.9(4) . . ?
C19 C18 Si2 111.5(4) . . ?
C20 C18 H18 107.7 . . ?
C20 C18 Si2 112.1(3) . . ?
Si2 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21 105.7 . . ?
C23 C21 Si2 115.3(4) . . ?
C22 C21 H21 105.7 . . ?
C22 C21 C23 110.3(4) . . ?
C22 C21 Si2 113.3(3) . . ?
Si2 C21 H21 105.7 . . ?
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 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 . . ?
C26 C24 H24 106.2 . . ?
C26 C24 Si2 112.8(4) . . ?
C25 C24 H24 106.2 . . ?
C25 C24 C26 110.0(4) . . ?
C25 C24 Si2 114.8(3) . . ?
Si2 C24 H24 106.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C9 H9 106.0 . . ?
C11 C9 C10 110.8(5) . . ?
C11 C9 Si1 110.0(4) . . ?
C10 C9 H9 106.0 . . ?
C10 C9 Si1 117.2(4) . . ?
Si1 C9 H9 106.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 Eu1 88.9(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Eu1 C11 H11A 35.1 . . ?
Eu1 C11 H11B 91.3 . . ?
Eu1 C11 H11C 144.5 . . ?
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 . . ?
C16 C15 H15 106.0 . . ?
C16 C15 C17 110.4(5) . . ?
C16 C15 Si1 116.4(4) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 Si1 111.2(4) . . ?
Si1 C15 H15 106.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C12 H12 106.3 . . ?
C14 C12 Si1 113.3(4) . . ?
C13 C12 H12 106.3 . . ?
C13 C12 C14 107.5(5) . . ?
C13 C12 Si1 116.4(4) . . ?
Si1 C12 H12 106.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C37 C41 107.9(4) . . ?
C38 C37 C42 125.3(5) . . ?
C38 C37 Eu2 75.7(3) . . ?
C41 C37 C42 126.3(5) . . ?
C41 C37 Eu2 73.3(3) . . ?
C42 C37 Eu2 123.2(3) . . ?
C37 C38 C43 125.6(5) . . ?
C37 C38 Eu2 75.4(3) . . ?
C39 C38 C37 108.0(4) . . ?
C39 C38 C43 125.8(5) . . ?
C39 C38 Eu2 74.5(3) . . ?
C43 C38 Eu2 123.3(3) . . ?
C38 C39 C40 108.7(4) . . ?
C38 C39 C44 124.7(5) . . ?
C38 C39 Eu2 76.7(3) . . ?
C40 C39 C44 126.2(5) . . ?
C40 C39 Eu2 74.3(3) . . ?
C44 C39 Eu2 121.3(3) . . ?
C39 C40 C41 107.4(4) . . ?
C39 C40 C45 126.9(5) . . ?
C39 C40 Eu2 76.4(3) . . ?
C41 C40 C45 125.4(5) . . ?
C41 C40 Eu2 75.1(3) . . ?
C45 C40 Eu2 118.1(3) . . ?
C37 C41 C40 108.0(4) . . ?
C37 C41 C46 126.2(5) . . ?
C37 C41 Eu2 77.5(3) . . ?
C40 C41 C46 125.8(5) . . ?
C40 C41 Eu2 75.4(3) . . ?
C46 C41 Eu2 115.7(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C29 C34 125.1(4) . . ?
C30 C29 Eu1 75.0(3) . . ?
C28 C29 C30 107.9(4) . . ?
C28 C29 C34 126.6(4) . . ?
C28 C29 Eu1 77.1(2) . . ?
C34 C29 Eu1 119.1(3) . . ?
C29 C30 C35 125.0(4) . . ?
C29 C30 Eu1 75.2(3) . . ?
C31 C30 C29 108.7(4) . . ?
C31 C30 C35 126.0(4) . . ?
C31 C30 Eu1 77.3(3) . . ?
C35 C30 Eu1 118.1(3) . . ?
C30 C31 C27 107.7(4) . . ?
C30 C31 C36 127.1(5) . . ?
C30 C31 Eu1 73.5(3) . . ?
C27 C31 C36 124.9(5) . . ?
C27 C31 Eu1 76.2(3) . . ?
C36 C31 Eu1 121.3(3) . . ?
C31 C27 C32 126.1(5) . . ?
C31 C27 Eu1 74.4(2) . . ?
C28 C27 C31 108.0(4) . . ?
C28 C27 C32 124.8(4) . . ?
C28 C27 Eu1 74.6(2) . . ?
C32 C27 Eu1 126.4(3) . . ?
C29 C28 C27 107.6(4) . . ?
C29 C28 C33 128.0(5) . . ?
C29 C28 Eu1 73.4(2) . . ?
C27 C28 C33 124.0(4) . . ?
C27 C28 Eu1 76.2(2) . . ?
C33 C28 Eu1 121.6(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C51 C50 C53 121.0(5) . . ?
C49 C50 C51 118.4(5) . . ?
C49 C50 C53 120.6(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.3 . . ?
C47 C52 C51 121.4(5) . . ?
C47 C52 H52 119.3 . . ?
C52 C47 H47 120.8 . . ?
C52 C47 C48 118.4(5) . . ?
C52 C47 Eu1 102.9(3) . . ?
C48 C47 H47 120.8 . . ?
C48 C47 Eu1 83.7(3) . . ?
Eu1 C47 H47 83.6 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(5) . . ?
C47 C48 Eu1 71.0(3) . . ?
C49 C48 H48 119.7 . . ?
C49 C48 Eu1 109.3(4) . . ?
Eu1 C48 H48 89.8 . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C8 Si2 C18 112.72(19) . . ?
C8 Si2 C21 107.2(2) . . ?
C8 Si2 C24 109.0(2) . . ?
C18 Si2 C21 107.1(2) . . ?
C18 Si2 C24 106.3(2) . . ?
C21 Si2 C24 114.6(2) . . ?
C1 Si1 C9 106.2(2) . . ?
C1 Si1 C15 107.3(2) . . ?
C1 Si1 C12 108.6(2) . . ?
C15 Si1 C9 109.6(2) . . ?
C12 Si1 C9 111.3(2) . . ?
C12 Si1 C15 113.6(2) . . ?
C8 Eu2 C7 28.22(12) . . ?
C8 Eu2 C3 54.79(12) . . ?
C8 Eu2 C1 76.09(11) . . ?
C7 Eu2 C3 75.83(12) . . ?
C7 Eu2 C1 76.60(12) . . ?
C6 Eu2 C8 48.69(12) . . ?
C6 Eu2 C7 27.92(11) . . ?
C6 Eu2 C3 74.82(12) . . ?
C6 Eu2 C1 55.29(12) . . ?
C5 Eu2 C8 51.01(11) . . ?
C5 Eu2 C7 47.85(12) . . ?
C5 Eu2 C6 30.17(12) . . ?
C5 Eu2 C4 32.20(12) . . ?
C5 Eu2 C3 48.23(12) . . ?
C5 Eu2 C1 28.78(12) . . ?
C5 Eu2 C37 172.65(14) . . ?
C5 Eu2 C38 144.25(14) . . ?
C5 Eu2 C39 128.36(14) . . ?
C5 Eu2 C40 132.65(13) . . ?
C5 Eu2 C41 155.77(14) . . ?
C4 Eu2 C8 30.08(11) . . ?
C4 Eu2 C7 47.27(13) . . ?
C4 Eu2 C6 49.94(12) . . ?
C4 Eu2 C3 28.59(12) . . ?
C4 Eu2 C1 49.07(11) . . ?
C4 Eu2 C37 149.52(13) . . ?
C4 Eu2 C38 151.69(13) . . ?
C4 Eu2 C39 157.93(13) . . ?
C4 Eu2 C40 159.36(13) . . ?
C4 Eu2 C41 153.48(14) . . ?
C3 Eu2 C1 45.97(11) . . ?
C37 Eu2 C8 126.48(12) . . ?
C37 Eu2 C7 126.05(13) . . ?
C37 Eu2 C6 142.48(13) . . ?
C37 Eu2 C3 137.79(13) . . ?
C37 Eu2 C1 156.51(13) . . ?
C37 Eu2 C38 28.90(15) . . ?
C38 Eu2 C8 121.73(13) . . ?
C38 Eu2 C7 107.13(13) . . ?
C38 Eu2 C6 115.12(13) . . ?
C38 Eu2 C3 164.53(13) . . ?
C38 Eu2 C1 149.29(13) . . ?
C39 Eu2 C8 139.56(14) . . ?
C39 Eu2 C7 114.76(13) . . ?
C39 Eu2 C6 108.01(13) . . ?
C39 Eu2 C3 163.10(13) . . ?
C39 Eu2 C1 121.32(13) . . ?
C39 Eu2 C37 47.66(14) . . ?
C39 Eu2 C38 28.76(15) . . ?
C40 Eu2 C8 168.69(13) . . ?
C40 Eu2 C7 142.66(14) . . ?
C40 Eu2 C6 127.31(13) . . ?
C40 Eu2 C3 136.46(13) . . ?
C40 Eu2 C1 110.89(13) . . ?
C40 Eu2 C37 48.17(14) . . ?
C40 Eu2 C38 48.01(14) . . ?
C40 Eu2 C39 29.25(14) . . ?
C41 Eu2 C8 151.03(13) . . ?
C41 Eu2 C7 154.34(13) . . ?
C41 Eu2 C6 155.67(13) . . ?
C41 Eu2 C3 126.08(13) . . ?
C41 Eu2 C1 127.44(13) . . ?
C41 Eu2 C37 29.16(14) . . ?
C41 Eu2 C38 48.03(15) . . ?
C41 Eu2 C39 48.20(15) . . ?
C41 Eu2 C40 29.56(14) . . ?
C5 Eu1 C4 29.20(11) . . ?
C5 Eu1 C11 82.66(14) . . ?
C5 Eu1 C47 72.63(13) . . ?
C4 Eu1 C11 111.86(14) . . ?
C4 Eu1 C47 76.02(12) . . ?
C3 Eu1 C5 48.26(12) . . ?
C3 Eu1 C4 29.29(12) . . ?
C3 Eu1 C1 49.16(11) . . ?
C3 Eu1 C11 120.23(13) . . ?
C3 Eu1 C47 104.58(12) . . ?
C2 Eu1 C5 47.59(12) . . ?
C2 Eu1 C4 47.69(12) . . ?
C2 Eu1 C3 29.08(12) . . ?
C2 Eu1 C1 29.53(12) . . ?
C2 Eu1 C11 94.61(14) . . ?
C2 Eu1 C31 84.47(13) . . ?
C2 Eu1 C27 105.65(13) . . ?
C2 Eu1 C28 132.53(13) . . ?
C2 Eu1 C47 119.34(13) . . ?
C1 Eu1 C5 29.43(11) . . ?
C1 Eu1 C4 48.85(11) . . ?
C1 Eu1 C11 71.20(13) . . ?
C1 Eu1 C47 98.96(13) . . ?
C29 Eu1 C5 156.56(11) . . ?
C29 Eu1 C4 127.38(12) . . ?
C29 Eu1 C3 112.55(13) . . ?
C29 Eu1 C2 124.44(13) . . ?
C29 Eu1 C1 153.12(13) . . ?
C29 Eu1 C11 120.75(14) . . ?
C29 Eu1 C31 48.64(14) . . ?
C29 Eu1 C27 48.38(13) . . ?
C29 Eu1 C28 29.44(12) . . ?
C29 Eu1 C47 105.58(14) . . ?
C30 Eu1 C5 135.63(12) . . ?
C30 Eu1 C4 110.65(12) . . ?
C30 Eu1 C3 87.37(12) . . ?
C30 Eu1 C2 94.69(13) . . ?
C30 Eu1 C1 123.43(13) . . ?
C30 Eu1 C11 129.79(16) . . ?
C30 Eu1 C29 29.81(14) . . ?
C30 Eu1 C31 29.17(14) . . ?
C30 Eu1 C27 48.26(13) . . ?
C30 Eu1 C28 48.65(12) . . ?
C30 Eu1 C47 129.70(15) . . ?
C31 Eu1 C5 132.05(13) . . ?
C31 Eu1 C4 120.57(13) . . ?
C31 Eu1 C3 91.57(13) . . ?
C31 Eu1 C1 107.06(13) . . ?
C31 Eu1 C11 103.59(16) . . ?
C31 Eu1 C27 29.35(13) . . ?
C31 Eu1 C28 48.50(14) . . ?
C31 Eu1 C47 153.93(14) . . ?
C27 Eu1 C5 147.47(13) . . ?
C27 Eu1 C4 149.05(13) . . ?
C27 Eu1 C3 119.77(13) . . ?
C27 Eu1 C1 118.05(13) . . ?
C27 Eu1 C11 81.77(16) . . ?
C27 Eu1 C47 134.13(13) . . ?
C28 Eu1 C5 173.97(12) . . ?
C28 Eu1 C4 156.73(12) . . ?
C28 Eu1 C3 135.72(13) . . ?
C28 Eu1 C1 146.79(13) . . ?
C28 Eu1 C11 91.38(15) . . ?
C28 Eu1 C27 29.24(14) . . ?
C28 Eu1 C47 108.03(14) . . ?
C47 Eu1 C11 86.02(16) . . ?

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
C8 C7 C6 C5 -1.4(5) . . . . ?
C8 C7 C6 Eu2 60.3(3) . . . . ?
C8 C4 C3 C2 155.2(5) . . . . ?
C8 C4 C3 Eu2 82.4(5) . . . . ?
C8 C4 C3 Eu1 -136.2(6) . . . . ?
C7 C8 C4 C5 -1.2(5) . . . . ?
C7 C8 C4 C3 -156.7(5) . . . . ?
C7 C8 C4 Eu2 -71.7(3) . . . . ?
C7 C8 C4 Eu1 86.5(4) . . . . ?
C7 C8 Si2 C18 -100.8(4) . . . . ?
C7 C8 Si2 C21 16.8(4) . . . . ?
C7 C8 Si2 C24 141.4(4) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C7 C6 C5 C1 155.3(5) . . . . ?
C7 C6 C5 Eu2 71.6(3) . . . . ?
C7 C6 C5 Eu1 -84.6(4) . . . . ?
C6 C5 C4 C8 0.4(5) . . . . ?
C6 C5 C4 C3 164.1(4) . . . . ?
C6 C5 C4 Eu2 78.0(3) . . . . ?
C6 C5 C4 Eu1 -129.5(3) . . . . ?
C6 C5 C1 C2 -154.7(5) . . . . ?
C6 C5 C1 Si1 34.1(8) . . . . ?
C6 C5 C1 Eu2 -81.0(5) . . . . ?
C6 C5 C1 Eu1 137.5(6) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C5 C4 C3 Eu2 -73.5(3) . . . . ?
C5 C4 C3 Eu1 67.9(3) . . . . ?
C5 C1 Si1 C9 95.9(4) . . . . ?
C5 C1 Si1 C15 -21.2(5) . . . . ?
C5 C1 Si1 C12 -144.4(4) . . . . ?
C4 C8 C7 C6 1.6(5) . . . . ?
C4 C8 C7 Eu2 61.5(3) . . . . ?
C4 C8 Si2 C18 79.7(4) . . . . ?
C4 C8 Si2 C21 -162.7(4) . . . . ?
C4 C8 Si2 C24 -38.2(4) . . . . ?
C4 C5 C1 C2 -0.3(5) . . . . ?
C4 C5 C1 Si1 -171.5(3) . . . . ?
C4 C5 C1 Eu2 73.3(3) . . . . ?
C4 C5 C1 Eu1 -68.1(3) . . . . ?
C4 C3 C2 C1 0.6(5) . . . . ?
C4 C3 C2 Eu2 -56.5(3) . . . . ?
C4 C3 C2 Eu1 71.4(3) . . . . ?
C3 C2 C1 C5 -0.1(5) . . . . ?
C3 C2 C1 Si1 171.8(3) . . . . ?
C3 C2 C1 Eu2 -57.0(3) . . . . ?
C3 C2 C1 Eu1 70.4(3) . . . . ?
C2 C1 Si1 C9 -73.8(4) . . . . ?
C2 C1 Si1 C15 169.1(4) . . . . ?
C2 C1 Si1 C12 46.0(4) . . . . ?
C1 C5 C4 C8 -163.0(3) . . . . ?
C1 C5 C4 C3 0.7(4) . . . . ?
C1 C5 C4 Eu2 -85.4(3) . . . . ?
C1 C5 C4 Eu1 67.1(3) . . . . ?
C10 C9 C11 Eu1 -151.0(4) . . . . ?
C16 C15 Si1 C1 165.5(4) . . . . ?
C16 C15 Si1 C9 50.6(5) . . . . ?
C16 C15 Si1 C12 -74.5(5) . . . . ?
C17 C15 Si1 C1 -66.8(4) . . . . ?
C17 C15 Si1 C9 178.3(3) . . . . ?
C17 C15 Si1 C12 53.2(4) . . . . ?
C14 C12 Si1 C1 -74.0(4) . . . . ?
C14 C12 Si1 C9 42.5(5) . . . . ?
C14 C12 Si1 C15 166.7(4) . . . . ?
C13 C12 Si1 C1 160.6(4) . . . . ?
C13 C12 Si1 C9 -82.9(5) . . . . ?
C13 C12 Si1 C15 41.3(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C37 C38 C39 C44 172.3(4) . . . . ?
C37 C38 C39 Eu2 -68.5(3) . . . . ?
C38 C37 C41 C40 -1.4(5) . . . . ?
C38 C37 C41 C46 -178.7(5) . . . . ?
C38 C37 C41 Eu2 68.5(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C38 C39 C40 C45 175.1(5) . . . . ?
C38 C39 C40 Eu2 -69.7(3) . . . . ?
C39 C40 C41 C37 1.1(5) . . . . ?
C39 C40 C41 C46 178.5(5) . . . . ?
C39 C40 C41 Eu2 -70.2(3) . . . . ?
C41 C37 C38 C39 1.1(5) . . . . ?
C41 C37 C38 C43 172.4(5) . . . . ?
C41 C37 C38 Eu2 -66.9(3) . . . . ?
C42 C37 C38 C39 -171.2(4) . . . . ?
C42 C37 C38 C43 0.1(8) . . . . ?
C42 C37 C38 Eu2 120.9(5) . . . . ?
C42 C37 C41 C40 170.8(4) . . . . ?
C42 C37 C41 C46 -6.5(8) . . . . ?
C42 C37 C41 Eu2 -119.3(5) . . . . ?
C43 C38 C39 C40 -171.7(5) . . . . ?
C43 C38 C39 C44 1.0(8) . . . . ?
C43 C38 C39 Eu2 120.1(5) . . . . ?
C44 C39 C40 C41 -173.0(5) . . . . ?
C44 C39 C40 C45 2.5(8) . . . . ?
C44 C39 C40 Eu2 117.7(5) . . . . ?
C45 C40 C41 C37 -174.5(4) . . . . ?
C45 C40 C41 C46 2.9(8) . . . . ?
C45 C40 C41 Eu2 114.2(5) . . . . ?
C29 C30 C31 C27 -0.1(5) . . . . ?
C29 C30 C31 C36 173.5(4) . . . . ?
C29 C30 C31 Eu1 -69.4(3) . . . . ?
C30 C29 C28 C27 0.2(5) . . . . ?
C30 C29 C28 C33 -173.3(4) . . . . ?
C30 C29 C28 Eu1 69.3(3) . . . . ?
C30 C31 C27 C28 0.3(5) . . . . ?
C30 C31 C27 C32 168.6(4) . . . . ?
C30 C31 C27 Eu1 -67.4(3) . . . . ?
C31 C27 C28 C29 -0.3(5) . . . . ?
C31 C27 C28 C33 173.5(4) . . . . ?
C31 C27 C28 Eu1 -67.5(3) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C28 C29 C30 C35 175.0(4) . . . . ?
C28 C29 C30 Eu1 -70.8(3) . . . . ?
C34 C29 C30 C31 -174.0(4) . . . . ?
C34 C29 C30 C35 1.1(7) . . . . ?
C34 C29 C30 Eu1 115.3(4) . . . . ?
C34 C29 C28 C27 174.0(4) . . . . ?
C34 C29 C28 C33 0.5(8) . . . . ?
C34 C29 C28 Eu1 -116.9(4) . . . . ?
C35 C30 C31 C27 -175.1(4) . . . . ?
C35 C30 C31 C36 -1.5(8) . . . . ?
C35 C30 C31 Eu1 115.6(5) . . . . ?
C36 C31 C27 C28 -173.6(4) . . . . ?
C36 C31 C27 C32 -5.2(8) . . . . ?
C36 C31 C27 Eu1 118.8(5) . . . . ?
C32 C27 C28 C29 -168.8(4) . . . . ?
C32 C27 C28 C33 5.0(7) . . . . ?
C32 C27 C28 Eu1 124.0(5) . . . . ?
C50 C51 C52 C47 0.1(9) . . . . ?
C51 C50 C49 C48 -0.4(9) . . . . ?
C51 C52 C47 C48 -0.4(8) . . . . ?
C51 C52 C47 Eu1 -90.2(6) . . . . ?
C52 C47 C48 C49 0.3(8) . . . . ?
C52 C47 C48 Eu1 -101.3(4) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
C49 C50 C51 C52 0.3(9) . . . . ?
C53 C50 C51 C52 -179.9(6) . . . . ?
C53 C50 C49 C48 179.8(6) . . . . ?
Si2 C8 C7 C6 -178.1(3) . . . . ?
Si2 C8 C7 Eu2 -118.1(3) . . . . ?
Si2 C8 C4 C5 178.4(3) . . . . ?
Si2 C8 C4 C3 22.9(8) . . . . ?
Si2 C8 C4 Eu2 107.9(3) . . . . ?
Si2 C8 C4 Eu1 -93.8(4) . . . . ?
Si1 C9 C11 Eu1 77.7(3) . . . . ?
Eu2 C8 C7 C6 -59.9(3) . . . . ?
Eu2 C8 C4 C5 70.5(3) . . . . ?
Eu2 C8 C4 C3 -85.0(5) . . . . ?
Eu2 C8 C4 Eu1 158.3(3) . . . . ?
Eu2 C8 Si2 C18 160.2(2) . . . . ?
Eu2 C8 Si2 C21 -82.2(2) . . . . ?
Eu2 C8 Si2 C24 42.3(3) . . . . ?
Eu2 C7 C6 C5 -61.7(3) . . . . ?
Eu2 C6 C5 C4 -71.1(3) . . . . ?
Eu2 C6 C5 C1 83.7(5) . . . . ?
Eu2 C6 C5 Eu1 -156.2(3) . . . . ?
Eu2 C5 C4 C8 -77.5(3) . . . . ?
Eu2 C5 C4 C3 86.1(3) . . . . ?
Eu2 C5 C4 Eu1 152.49(12) . . . . ?
Eu2 C5 C1 C2 -73.7(3) . . . . ?
Eu2 C5 C1 Si1 115.1(3) . . . . ?
Eu2 C5 C1 Eu1 -141.46(13) . . . . ?
Eu2 C4 C3 C2 72.7(3) . . . . ?
Eu2 C4 C3 Eu1 141.39(12) . . . . ?
Eu2 C3 C2 C1 57.0(3) . . . . ?
Eu2 C3 C2 Eu1 127.91(12) . . . . ?
Eu2 C2 C1 C5 56.9(3) . . . . ?
Eu2 C2 C1 Si1 -131.2(3) . . . . ?
Eu2 C2 C1 Eu1 127.44(11) . . . . ?
Eu2 C1 Si1 C9 176.0(2) . . . . ?
Eu2 C1 Si1 C15 58.9(3) . . . . ?
Eu2 C1 Si1 C12 -64.3(3) . . . . ?
Eu2 C37 C38 C39 68.0(3) . . . . ?
Eu2 C37 C38 C43 -120.7(5) . . . . ?
Eu2 C37 C41 C40 -69.9(3) . . . . ?
Eu2 C37 C41 C46 112.8(5) . . . . ?
Eu2 C38 C39 C40 68.1(3) . . . . ?
Eu2 C38 C39 C44 -119.1(5) . . . . ?
Eu2 C39 C40 C41 69.3(3) . . . . ?
Eu2 C39 C40 C45 -115.2(5) . . . . ?
Eu2 C40 C41 C37 71.3(3) . . . . ?
Eu2 C40 C41 C46 -111.3(5) . . . . ?
Eu1 C5 C4 C8 130.0(3) . . . . ?
Eu1 C5 C4 C3 -66.4(3) . . . . ?
Eu1 C5 C4 Eu2 -152.49(12) . . . . ?
Eu1 C5 C1 C2 67.8(3) . . . . ?
Eu1 C5 C1 Si1 -103.4(3) . . . . ?
Eu1 C5 C1 Eu2 141.46(13) . . . . ?
Eu1 C4 C3 C2 -68.7(3) . . . . ?
Eu1 C4 C3 Eu2 -141.39(12) . . . . ?
Eu1 C3 C2 C1 -70.9(3) . . . . ?
Eu1 C3 C2 Eu2 -127.91(12) . . . . ?
Eu1 C2 C1 C5 -70.6(3) . . . . ?
Eu1 C2 C1 Si1 101.4(3) . . . . ?
Eu1 C2 C1 Eu2 -127.44(11) . . . . ?
Eu1 C1 Si1 C9 7.7(3) . . . . ?
Eu1 C1 Si1 C15 -109.4(2) . . . . ?
Eu1 C1 Si1 C12 127.4(2) . . . . ?
Eu1 C29 C30 C31 70.8(3) . . . . ?
Eu1 C29 C30 C35 -114.2(4) . . . . ?
Eu1 C29 C28 C27 -69.1(3) . . . . ?
Eu1 C29 C28 C33 117.4(5) . . . . ?
Eu1 C30 C31 C27 69.2(3) . . . . ?
Eu1 C30 C31 C36 -117.1(5) . . . . ?
Eu1 C31 C27 C28 67.6(3) . . . . ?
Eu1 C31 C27 C32 -124.0(5) . . . . ?
Eu1 C27 C28 C29 67.2(3) . . . . ?
Eu1 C27 C28 C33 -119.0(4) . . . . ?
Eu1 C47 C48 C49 101.6(5) . . . . ?
Eu1 C48 C49 C50 78.9(6) . . . . ?

_shelx_SHELXL_version_number     2016/4

_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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1518416'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;


_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Yb(OEt2)3][B(C6F5)4] '
_chemical_formula_moiety         'C22 H45 O3 Yb, B C24 F20'
_chemical_formula_sum            'C46 H45 B F20 O3 Yb'
_chemical_formula_weight         1209.67
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.660(3)
_cell_length_b                   28.204(6)
_cell_length_c                   13.915(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.12(3)
_cell_angle_gamma                90
_cell_volume                     4838.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    79505
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'

_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                7302
_reflns_number_total             11011
_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_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  
;
OLEX2 (Dolomanov et al, 2009), SHELXL-2013 (Sheldrick, 2013), 
PLATON (Spek, 2003), WinGX (Farrugia, 2013)
;

_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.028
_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)+(0.0239P)²+7.6970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0921
_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:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C22(H22A,H22B)
2.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.1774(4) 0.19026(15) 0.9110(3) 0.0372(11) Uani 1 1 d . . . . .
C2 C 0.0628(4) 0.19061(16) 0.8776(3) 0.0392(11) Uani 1 1 d . . . . .
C3 C 0.0365(4) 0.22146(16) 0.7948(4) 0.0416(12) Uani 1 1 d . . . . .
C4 C 0.1338(4) 0.24028(15) 0.7774(4) 0.0411(12) Uani 1 1 d . . . . .
C5 C 0.2213(4) 0.22090(16) 0.8498(4) 0.0413(12) Uani 1 1 d . . . . .
C6 C -0.0152(4) 0.16608(17) 0.9295(4) 0.0492(13) Uani 1 1 d . . . . .
H6A H -0.089851 0.171392 0.892395 0.074 Uiso 1 1 calc R . . . .
H6B H 0.000011 0.131980 0.933440 0.074 Uiso 1 1 calc R . . . .
H6C H -0.006194 0.179021 0.996239 0.074 Uiso 1 1 calc R . . . .
C7 C -0.0759(4) 0.23598(19) 0.7389(4) 0.0586(15) Uani 1 1 d . . . . .
H7A H -0.130402 0.218140 0.763957 0.088 Uiso 1 1 calc R . . . .
H7B H -0.086022 0.269997 0.747961 0.088 Uiso 1 1 calc R . . . .
H7C H -0.083960 0.229181 0.668513 0.088 Uiso 1 1 calc R . . . .
C8 C 0.1422(5) 0.27769(17) 0.7020(4) 0.0632(17) Uani 1 1 d . . . . .
H8A H 0.218768 0.284474 0.704859 0.095 Uiso 1 1 calc R . . . .
H8B H 0.107332 0.266206 0.635947 0.095 Uiso 1 1 calc R . . . .
H8C H 0.105934 0.306698 0.716219 0.095 Uiso 1 1 calc R . . . .
C9 C 0.3406(4) 0.2327(2) 0.8627(4) 0.0637(17) Uani 1 1 d . . . . .
H9A H 0.349818 0.254732 0.810720 0.096 Uiso 1 1 calc R . . . .
H9B H 0.367693 0.247489 0.927377 0.096 Uiso 1 1 calc R . . . .
H9C H 0.381483 0.203584 0.858401 0.096 Uiso 1 1 calc R . . . .
C11 C 0.0483(5) 0.18765(19) 0.5000(4) 0.0569(15) Uani 1 1 d . . . . .
H11A H 0.052232 0.221730 0.484046 0.068 Uiso 1 1 calc R . . . .
H11B H -0.015454 0.183205 0.529056 0.068 Uiso 1 1 calc R . . . .
C12 C 0.0312(5) 0.1603(2) 0.4076(4) 0.0660(17) Uani 1 1 d . . . . .
H12A H -0.035617 0.171034 0.362410 0.099 Uiso 1 1 calc R . . . .
H12B H 0.092760 0.165146 0.376897 0.099 Uiso 1 1 calc R . . . .
H12C H 0.024938 0.126544 0.421998 0.099 Uiso 1 1 calc R . . . .
C13 C 0.2475(5) 0.19211(19) 0.5566(4) 0.0602(15) Uani 1 1 d . . . . .
H13A H 0.292568 0.204258 0.619392 0.072 Uiso 1 1 calc R . . . .
H13B H 0.232436 0.218939 0.509605 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3091(5) 0.1558(2) 0.5170(5) 0.0714(18) Uani 1 1 d . . . . .
H14A H 0.376711 0.169609 0.506698 0.107 Uiso 1 1 calc R . . . .
H14B H 0.325951 0.129416 0.563796 0.107 Uiso 1 1 calc R . . . .
H14C H 0.265768 0.144110 0.453915 0.107 Uiso 1 1 calc R . . . .
C15 C -0.1191(5) 0.1059(2) 0.6855(5) 0.0705(18) Uani 1 1 d . . . . .
H15A H -0.173320 0.105739 0.621867 0.085 Uiso 1 1 calc R . . . .
H15B H -0.121036 0.137558 0.715829 0.085 Uiso 1 1 calc R . . . .
C16 C -0.1503(5) 0.0683(2) 0.7536(4) 0.077(2) Uani 1 1 d . . . . .
H16A H -0.222894 0.075176 0.763634 0.115 Uiso 1 1 calc R . . . .
H16B H -0.150110 0.036944 0.723325 0.115 Uiso 1 1 calc R . . . .
H16C H -0.097814 0.068770 0.817307 0.115 Uiso 1 1 calc R . . . .
C17 C -0.0106(6) 0.0595(2) 0.5999(4) 0.075(2) Uani 1 1 d . . . . .
H17A H -0.061464 0.066257 0.536052 0.090 Uiso 1 1 calc R . . . .
H17B H -0.034988 0.030023 0.627034 0.090 Uiso 1 1 calc R . . . .
C18 C 0.2737(4) 0.05383(17) 0.8584(4) 0.0491(13) Uani 1 1 d . . . . .
H18A H 0.325329 0.056182 0.923396 0.059 Uiso 1 1 calc R . . . .
H18B H 0.291461 0.024930 0.824916 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1005(6) 0.05232(19) 0.5834(4) 0.0725(19) Uani 1 1 d . . . . .
H19A H 0.099747 0.025917 0.537449 0.109 Uiso 1 1 calc R . . . .
H19B H 0.124217 0.081272 0.555491 0.109 Uiso 1 1 calc R . . . .
H19C H 0.150663 0.045078 0.646372 0.109 Uiso 1 1 calc R . . . .
C20 C 0.2408(4) 0.16494(18) 1.0010(4) 0.0493(13) Uani 1 1 d . . . . .
H20A H 0.191240 0.145943 1.030199 0.074 Uiso 1 1 calc R . . . .
H20B H 0.294669 0.144123 0.982178 0.074 Uiso 1 1 calc R . . . .
H20C H 0.277681 0.188266 1.049349 0.074 Uiso 1 1 calc R . . . .
C21 C 0.1600(4) 0.05038(18) 0.8729(4) 0.0526(14) Uani 1 1 d . . . . .
H21A H 0.153574 0.022338 0.912746 0.079 Uiso 1 1 calc R . . . .
H21B H 0.142981 0.078860 0.906757 0.079 Uiso 1 1 calc R . . . .
H21C H 0.109182 0.047674 0.808481 0.079 Uiso 1 1 calc R . . . .
C22 C 0.3910(4) 0.0994(2) 0.7785(4) 0.0548(14) Uani 1 1 d . . . . .
H22A H 0.390970 0.127226 0.735154 0.066 Uiso 1 1 calc R . . . .
H22B H 0.404892 0.070930 0.741651 0.066 Uiso 1 1 calc R . . . .
C23 C 0.4813(4) 0.1048(2) 0.8677(4) 0.0654(16) Uani 1 1 d . . . . .
H23A H 0.550273 0.107492 0.847347 0.098 Uiso 1 1 calc R . . . .
H23B H 0.469514 0.133371 0.903842 0.098 Uiso 1 1 calc R . . . .
H23C H 0.483458 0.076986 0.910350 0.098 Uiso 1 1 calc R . . . .
C24 C 0.5154(4) 0.91022(15) 0.7702(3) 0.0349(11) Uani 1 1 d . . . . .
C25 C 0.5332(4) 0.94709(16) 0.8378(3) 0.0369(11) Uani 1 1 d . . . . .
C26 C 0.6341(4) 0.96712(16) 0.8745(3) 0.0383(11) Uani 1 1 d . . . . .
C27 C 0.7228(4) 0.95049(17) 0.8453(4) 0.0426(12) Uani 1 1 d . . . . .
C28 C 0.7103(4) 0.91368(16) 0.7786(3) 0.0385(11) Uani 1 1 d . . . . .
C29 C 0.6088(4) 0.89507(15) 0.7441(3) 0.0349(11) Uani 1 1 d . . . . .
C30 C 0.3855(4) 0.83149(16) 0.7017(3) 0.0361(11) Uani 1 1 d . . . . .
C31 C 0.2988(4) 0.81147(16) 0.6339(4) 0.0412(12) Uani 1 1 d . . . . .
C32 C 0.2791(4) 0.76345(18) 0.6234(4) 0.0489(13) Uani 1 1 d . . . . .
C33 C 0.3457(4) 0.73247(17) 0.6855(4) 0.0528(14) Uani 1 1 d . . . . .
C34 C 0.4303(4) 0.75037(17) 0.7549(4) 0.0490(13) Uani 1 1 d . . . . .
C35 C 0.4493(4) 0.79840(17) 0.7616(4) 0.0424(12) Uani 1 1 d . . . . .
C36 C 0.3858(3) 0.91529(15) 0.6000(3) 0.0333(10) Uani 1 1 d . . . . .
C37 C 0.3702(4) 0.96386(16) 0.5880(3) 0.0376(11) Uani 1 1 d . . . . .
C38 C 0.3682(4) 0.98888(17) 0.5024(4) 0.0432(12) Uani 1 1 d . . . . .
C39 C 0.3870(4) 0.96528(18) 0.4213(4) 0.0446(13) Uani 1 1 d . . . . .
C40 C 0.4063(4) 0.91746(18) 0.4288(3) 0.0421(12) Uani 1 1 d . . . . .
C41 C 0.4052(4) 0.89372(16) 0.5156(3) 0.0372(11) Uani 1 1 d . . . . .
C42 C 0.2943(4) 0.90350(15) 0.7627(3) 0.0352(11) Uani 1 1 d . . . . .
C43 C 0.1939(4) 0.92267(16) 0.7192(4) 0.0406(12) Uani 1 1 d . . . . .
C44 C 0.1116(4) 0.93019(17) 0.7673(4) 0.0471(13) Uani 1 1 d . . . . .
C45 C 0.1261(4) 0.9183(2) 0.8644(4) 0.0536(14) Uani 1 1 d . . . . .
C46 C 0.2229(4) 0.8984(2) 0.9119(4) 0.0526(14) Uani 1 1 d . . . . .
C47 C 0.3024(4) 0.89112(17) 0.8609(4) 0.0409(12) Uani 1 1 d . . . . .
B1 B 0.3950(4) 0.88998(18) 0.7089(4) 0.0336(12) Uani 1 1 d . . . . .
F1 F 0.4242(2) 0.84644(9) 0.51292(19) 0.0468(7) Uani 1 1 d . . . . .
F2 F 0.4258(2) 0.89330(11) 0.3506(2) 0.0603(8) Uani 1 1 d . . . . .
F3 F 0.3895(3) 0.98828(11) 0.3379(2) 0.0635(9) Uani 1 1 d . . . . .
F4 F 0.3497(2) 1.03596(9) 0.4976(2) 0.0600(8) Uani 1 1 d . . . . .
F5 F 0.3550(2) 0.98999(9) 0.6660(2) 0.0464(7) Uani 1 1 d . . . . .
F6 F 0.0170(2) 0.95004(11) 0.7187(2) 0.0632(9) Uani 1 1 d . . . . .
F7 F 0.0475(3) 0.92657(13) 0.9133(3) 0.0771(10) Uani 1 1 d . . . . .
F8 F 0.5353(2) 0.81226(10) 0.8325(2) 0.0528(8) Uani 1 1 d . . . . .
F9 F 0.4957(3) 0.72010(10) 0.8171(3) 0.0697(10) Uani 1 1 d . . . . .
F10 F 0.3251(3) 0.68543(10) 0.6783(3) 0.0762(10) Uani 1 1 d . . . . .
F11 F 0.2279(2) 0.84008(9) 0.5720(2) 0.0482(7) Uani 1 1 d . . . . .
F12 F 0.1950(3) 0.74731(10) 0.5536(2) 0.0694(9) Uani 1 1 d . . . . .
F13 F 0.1703(2) 0.93524(9) 0.62181(19) 0.0467(7) Uani 1 1 d . . . . .
F14 F 0.3950(2) 0.87065(11) 0.91216(19) 0.0539(8) Uani 1 1 d . . . . .
F15 F 0.2385(3) 0.88631(13) 1.0076(2) 0.0754(10) Uani 1 1 d . . . . .
F16 F 0.4507(2) 0.96696(9) 0.87108(19) 0.0471(7) Uani 1 1 d . . . . .
F17 F 0.6444(2) 1.00391(9) 0.9385(2) 0.0521(7) Uani 1 1 d . . . . .
F18 F 0.8215(2) 0.96995(10) 0.8803(2) 0.0557(8) Uani 1 1 d . . . . .
F19 F 0.7964(2) 0.89726(10) 0.7477(2) 0.0563(8) Uani 1 1 d . . . . .
F20 F 0.6018(2) 0.85971(9) 0.6762(2) 0.0462(7) Uani 1 1 d . . . . .
Yb1 Yb 0.13870(2) 0.14865(2) 0.73515(2) 0.03498(7) Uani 1 1 d . . . . .
O1 O -0.0127(3) 0.09811(11) 0.6672(3) 0.0519(9) Uani 1 1 d . . . . .
O2 O 0.2840(3) 0.09502(11) 0.7998(2) 0.0424(8) Uani 1 1 d . . . . .
O3 O 0.1461(3) 0.17495(11) 0.5742(2) 0.0417(8) Uani 1 1 d . . . . .


_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
C1 C2 1.420(6) . ?
C1 C5 1.414(6) . ?
C1 C20 1.505(6) . ?
C1 Yb1 2.657(4) . ?
C2 C3 1.421(6) . ?
C2 C6 1.517(6) . ?
C2 Yb1 2.668(5) . ?
C3 C4 1.412(7) . ?
C3 C7 1.515(7) . ?
C3 Yb1 2.659(5) . ?
C4 C5 1.426(7) . ?
C4 C8 1.509(7) . ?
C4 Yb1 2.654(4) . ?
C5 C9 1.517(7) . ?
C5 Yb1 2.652(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.472(7) . ?
C11 O3 1.465(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.469(7) . ?
C13 O3 1.443(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(8) . ?
C15 O1 1.443(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.490(8) . ?
C17 O1 1.442(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C21 1.501(7) . ?
C18 O2 1.443(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.492(7) . ?
C22 O2 1.455(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.386(6) . ?
C24 C29 1.380(6) . ?
C24 B1 1.670(7) . ?
C25 C26 1.384(6) . ?
C25 F16 1.356(5) . ?
C26 C27 1.362(7) . ?
C26 F17 1.354(5) . ?
C27 C28 1.377(7) . ?
C27 F18 1.350(5) . ?
C28 C29 1.371(6) . ?
C28 F19 1.341(5) . ?
C29 F20 1.364(5) . ?
C30 C31 1.394(6) . ?
C30 C35 1.383(6) . ?
C30 B1 1.656(7) . ?
C31 C32 1.379(6) . ?
C31 F11 1.360(5) . ?
C32 C33 1.375(7) . ?
C32 F12 1.346(6) . ?
C33 C34 1.366(7) . ?
C33 F10 1.351(5) . ?
C34 C35 1.376(6) . ?
C34 F9 1.356(5) . ?
C35 F8 1.350(5) . ?
C36 C37 1.389(6) . ?
C36 C41 1.394(6) . ?
C36 B1 1.655(7) . ?
C37 C38 1.379(6) . ?
C37 F5 1.361(5) . ?
C38 C39 1.377(7) . ?
C38 F4 1.347(5) . ?
C39 C40 1.370(7) . ?
C39 F3 1.336(5) . ?
C40 C41 1.383(6) . ?
C40 F2 1.353(5) . ?
C41 F1 1.357(5) . ?
C42 C43 1.387(6) . ?
C42 C47 1.391(6) . ?
C42 B1 1.663(7) . ?
C43 C44 1.376(7) . ?
C43 F13 1.367(5) . ?
C44 C45 1.363(7) . ?
C44 F6 1.355(5) . ?
C45 C46 1.373(7) . ?
C45 F7 1.348(6) . ?
C46 C47 1.373(7) . ?
C46 F15 1.345(6) . ?
C47 F14 1.355(5) . ?
Yb1 O1 2.403(3) . ?
Yb1 O2 2.394(3) . ?
Yb1 O3 2.381(3) . ?

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
C2 C1 C20 126.0(4) . . ?
C2 C1 Yb1 74.9(3) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C20 125.7(5) . . ?
C5 C1 Yb1 74.3(3) . . ?
C20 C1 Yb1 120.6(3) . . ?
C1 C2 C3 107.7(4) . . ?
C1 C2 C6 124.6(4) . . ?
C1 C2 Yb1 74.1(3) . . ?
C3 C2 C6 127.4(4) . . ?
C3 C2 Yb1 74.2(3) . . ?
C6 C2 Yb1 122.3(3) . . ?
C2 C3 C7 127.0(5) . . ?
C2 C3 Yb1 74.9(3) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 C7 124.4(5) . . ?
C4 C3 Yb1 74.4(3) . . ?
C7 C3 Yb1 121.0(3) . . ?
C3 C4 C5 107.6(4) . . ?
C3 C4 C8 125.7(5) . . ?
C3 C4 Yb1 74.8(3) . . ?
C5 C4 C8 126.4(5) . . ?
C5 C4 Yb1 74.3(3) . . ?
C8 C4 Yb1 121.2(3) . . ?
C1 C5 C4 108.1(4) . . ?
C1 C5 C9 125.5(5) . . ?
C1 C5 Yb1 74.8(3) . . ?
C4 C5 C9 126.3(5) . . ?
C4 C5 Yb1 74.5(3) . . ?
C9 C5 Yb1 119.1(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
O3 C11 H11A 108.5 . . ?
O3 C11 H11B 108.5 . . ?
O3 C11 C12 114.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
O3 C13 H13A 108.9 . . ?
O3 C13 H13B 108.9 . . ?
O3 C13 C14 113.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
O1 C15 H15A 109.1 . . ?
O1 C15 H15B 109.1 . . ?
O1 C15 C16 112.7(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C19 C17 H17A 109.4 . . ?
C19 C17 H17B 109.4 . . ?
O1 C17 H17A 109.4 . . ?
O1 C17 H17B 109.4 . . ?
O1 C17 C19 111.1(5) . . ?
H18A C18 H18B 108.2 . . ?
C21 C18 H18A 109.7 . . ?
C21 C18 H18B 109.7 . . ?
O2 C18 H18A 109.7 . . ?
O2 C18 H18B 109.7 . . ?
O2 C18 C21 109.9(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
O2 C22 H22A 108.7 . . ?
O2 C22 H22B 108.7 . . ?
O2 C22 C23 114.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 B1 126.3(4) . . ?
C29 C24 C25 113.2(4) . . ?
C29 C24 B1 119.8(4) . . ?
C26 C25 C24 123.4(4) . . ?
F16 C25 C24 121.5(4) . . ?
F16 C25 C26 115.0(4) . . ?
C27 C26 C25 120.3(4) . . ?
F17 C26 C25 119.9(4) . . ?
F17 C26 C27 119.8(4) . . ?
C26 C27 C28 119.0(5) . . ?
F18 C27 C26 120.7(5) . . ?
F18 C27 C28 120.3(5) . . ?
C29 C28 C27 118.7(4) . . ?
F19 C28 C27 119.9(4) . . ?
F19 C28 C29 121.4(4) . . ?
C28 C29 C24 125.5(4) . . ?
F20 C29 C24 119.0(4) . . ?
F20 C29 C28 115.5(4) . . ?
C31 C30 B1 118.7(4) . . ?
C35 C30 C31 113.4(4) . . ?
C35 C30 B1 127.7(4) . . ?
C32 C31 C30 124.5(5) . . ?
F11 C31 C30 119.6(4) . . ?
F11 C31 C32 116.0(4) . . ?
C33 C32 C31 119.1(5) . . ?
F12 C32 C31 120.2(5) . . ?
F12 C32 C33 120.6(5) . . ?
C34 C33 C32 118.7(5) . . ?
F10 C33 C32 119.8(5) . . ?
F10 C33 C34 121.5(5) . . ?
C33 C34 C35 120.6(5) . . ?
F9 C34 C33 119.1(4) . . ?
F9 C34 C35 120.3(5) . . ?
C34 C35 C30 123.7(5) . . ?
F8 C35 C30 120.6(4) . . ?
F8 C35 C34 115.7(4) . . ?
C37 C36 C41 112.1(4) . . ?
C37 C36 B1 121.0(4) . . ?
C41 C36 B1 126.5(4) . . ?
C38 C37 C36 125.7(5) . . ?
F5 C37 C36 118.7(4) . . ?
F5 C37 C38 115.7(4) . . ?
C39 C38 C37 119.2(4) . . ?
F4 C38 C37 121.0(5) . . ?
F4 C38 C39 119.8(4) . . ?
C40 C39 C38 118.3(4) . . ?
F3 C39 C38 121.3(5) . . ?
F3 C39 C40 120.4(5) . . ?
C39 C40 C41 120.4(5) . . ?
F2 C40 C39 119.8(4) . . ?
F2 C40 C41 119.9(5) . . ?
C40 C41 C36 124.3(4) . . ?
F1 C41 C36 121.2(4) . . ?
F1 C41 C40 114.5(4) . . ?
C43 C42 C47 112.5(4) . . ?
C43 C42 B1 127.8(4) . . ?
C47 C42 B1 119.4(4) . . ?
C44 C43 C42 124.6(5) . . ?
F13 C43 C42 120.4(4) . . ?
F13 C43 C44 115.0(4) . . ?
C45 C44 C43 119.8(5) . . ?
F6 C44 C43 120.1(5) . . ?
F6 C44 C45 120.1(5) . . ?
C44 C45 C46 118.8(5) . . ?
F7 C45 C44 120.6(5) . . ?
F7 C45 C46 120.5(5) . . ?
C47 C46 C45 119.4(5) . . ?
F15 C46 C45 119.7(5) . . ?
F15 C46 C47 120.9(5) . . ?
C46 C47 C42 124.8(5) . . ?
F14 C47 C42 119.1(4) . . ?
F14 C47 C46 116.1(4) . . ?
C30 B1 C24 114.6(4) . . ?
C30 B1 C42 101.7(4) . . ?
C36 B1 C24 100.7(3) . . ?
C36 B1 C30 112.7(4) . . ?
C36 B1 C42 114.3(4) . . ?
C42 B1 C24 113.3(4) . . ?
C1 Yb1 C2 30.93(14) . . ?
C1 Yb1 C3 51.12(15) . . ?
C3 Yb1 C2 30.94(14) . . ?
C4 Yb1 C1 51.30(14) . . ?
C4 Yb1 C2 51.17(14) . . ?
C4 Yb1 C3 30.83(14) . . ?
C5 Yb1 C1 30.88(14) . . ?
C5 Yb1 C2 51.08(14) . . ?
C5 Yb1 C3 51.11(15) . . ?
C5 Yb1 C4 31.18(15) . . ?
O1 Yb1 C1 126.00(14) . . ?
O1 Yb1 C2 99.52(14) . . ?
O1 Yb1 C3 100.34(14) . . ?
O1 Yb1 C4 127.44(15) . . ?
O1 Yb1 C5 149.62(14) . . ?
O2 Yb1 C1 88.16(13) . . ?
O2 Yb1 C2 112.16(13) . . ?
O2 Yb1 C3 139.27(13) . . ?
O2 Yb1 C4 125.91(14) . . ?
O2 Yb1 C5 95.45(14) . . ?
O2 Yb1 O1 104.44(11) . . ?
O3 Yb1 C1 133.65(13) . . ?
O3 Yb1 C2 131.17(12) . . ?
O3 Yb1 C3 100.32(13) . . ?
O3 Yb1 C4 85.01(13) . . ?
O3 Yb1 C5 103.41(13) . . ?
O3 Yb1 O1 90.75(12) . . ?
O3 Yb1 O2 111.04(11) . . ?
C15 O1 Yb1 122.2(3) . . ?
C17 O1 C15 112.7(4) . . ?
C17 O1 Yb1 125.0(4) . . ?
C18 O2 C22 113.0(4) . . ?
C18 O2 Yb1 124.1(3) . . ?
C22 O2 Yb1 122.8(3) . . ?
C11 O3 Yb1 122.1(3) . . ?
C13 O3 C11 116.1(4) . . ?
C13 O3 Yb1 119.4(3) . . ?

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
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C7 -175.2(5) . . . . ?
C1 C2 C3 Yb1 67.1(3) . . . . ?
C2 C1 C5 C4 -0.3(5) . . . . ?
C2 C1 C5 C9 176.9(4) . . . . ?
C2 C1 C5 Yb1 -67.9(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C8 -174.5(4) . . . . ?
C2 C3 C4 Yb1 67.7(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
C3 C4 C5 C9 -177.1(4) . . . . ?
C3 C4 C5 Yb1 67.9(3) . . . . ?
C5 C1 C2 C3 0.4(5) . . . . ?
C5 C1 C2 C6 -173.8(4) . . . . ?
C5 C1 C2 Yb1 67.5(3) . . . . ?
C6 C2 C3 C4 173.7(4) . . . . ?
C6 C2 C3 C7 -1.2(8) . . . . ?
C6 C2 C3 Yb1 -118.9(5) . . . . ?
C7 C3 C4 C5 175.2(4) . . . . ?
C7 C3 C4 C8 0.6(8) . . . . ?
C7 C3 C4 Yb1 -117.2(5) . . . . ?
C8 C4 C5 C1 174.7(4) . . . . ?
C8 C4 C5 C9 -2.5(8) . . . . ?
C8 C4 C5 Yb1 -117.5(5) . . . . ?
C12 C11 O3 C13 76.0(6) . . . . ?
C12 C11 O3 Yb1 -121.8(4) . . . . ?
C14 C13 O3 C11 -101.7(6) . . . . ?
C14 C13 O3 Yb1 95.6(5) . . . . ?
C16 C15 O1 C17 74.7(6) . . . . ?
C16 C15 O1 Yb1 -109.2(5) . . . . ?
C19 C17 O1 C15 -179.6(5) . . . . ?
C19 C17 O1 Yb1 4.4(6) . . . . ?
C20 C1 C2 C3 175.7(4) . . . . ?
C20 C1 C2 C6 1.6(7) . . . . ?
C20 C1 C2 Yb1 -117.1(4) . . . . ?
C20 C1 C5 C4 -175.7(4) . . . . ?
C20 C1 C5 C9 1.5(7) . . . . ?
C20 C1 C5 Yb1 116.7(4) . . . . ?
C21 C18 O2 C22 -177.1(4) . . . . ?
C21 C18 O2 Yb1 -0.5(5) . . . . ?
C23 C22 O2 C18 -61.5(6) . . . . ?
C23 C22 O2 Yb1 121.8(4) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C24 C25 C26 F17 178.3(4) . . . . ?
C25 C24 C29 C28 -0.7(7) . . . . ?
C25 C24 C29 F20 -178.4(4) . . . . ?
C25 C24 B1 C30 -137.5(4) . . . . ?
C25 C24 B1 C36 101.2(5) . . . . ?
C25 C24 B1 C42 -21.3(6) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C25 C26 C27 F18 179.7(4) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C26 C27 C28 F19 179.0(4) . . . . ?
C27 C28 C29 C24 0.3(7) . . . . ?
C27 C28 C29 F20 178.1(4) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
C29 C24 C25 F16 179.2(4) . . . . ?
C29 C24 B1 C30 52.8(6) . . . . ?
C29 C24 B1 C36 -68.5(5) . . . . ?
C29 C24 B1 C42 169.0(4) . . . . ?
C30 C31 C32 C33 2.6(8) . . . . ?
C30 C31 C32 F12 -178.0(5) . . . . ?
C31 C30 C35 C34 0.5(7) . . . . ?
C31 C30 C35 F8 -178.7(4) . . . . ?
C31 C30 B1 C24 -165.3(4) . . . . ?
C31 C30 B1 C36 -50.9(6) . . . . ?
C31 C30 B1 C42 72.0(5) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C31 C32 C33 F10 177.7(5) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C32 C33 C34 F9 179.3(5) . . . . ?
C33 C34 C35 C30 1.1(8) . . . . ?
C33 C34 C35 F8 -179.7(5) . . . . ?
C35 C30 C31 C32 -2.4(7) . . . . ?
C35 C30 C31 F11 178.4(4) . . . . ?
C35 C30 B1 C24 20.6(7) . . . . ?
C35 C30 B1 C36 135.1(5) . . . . ?
C35 C30 B1 C42 -102.1(5) . . . . ?
C36 C37 C38 C39 -2.6(7) . . . . ?
C36 C37 C38 F4 178.3(4) . . . . ?
C37 C36 C41 C40 -1.4(7) . . . . ?
C37 C36 C41 F1 178.9(4) . . . . ?
C37 C36 B1 C24 -70.3(5) . . . . ?
C37 C36 B1 C30 167.0(4) . . . . ?
C37 C36 B1 C42 51.5(6) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C37 C38 C39 F3 -177.7(4) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C38 C39 C40 F2 -179.6(4) . . . . ?
C39 C40 C41 C36 -0.5(7) . . . . ?
C39 C40 C41 F1 179.2(4) . . . . ?
C41 C36 C37 C38 3.0(7) . . . . ?
C41 C36 C37 F5 -177.2(4) . . . . ?
C41 C36 B1 C24 101.3(5) . . . . ?
C41 C36 B1 C30 -21.4(6) . . . . ?
C41 C36 B1 C42 -136.9(4) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C42 C43 C44 F6 178.7(4) . . . . ?
C43 C42 C47 C46 -2.4(7) . . . . ?
C43 C42 C47 F14 178.1(4) . . . . ?
C43 C42 B1 C24 132.1(5) . . . . ?
C43 C42 B1 C30 -104.3(5) . . . . ?
C43 C42 B1 C36 17.4(7) . . . . ?
C43 C44 C45 C46 -0.9(8) . . . . ?
C43 C44 C45 F7 178.3(5) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C44 C45 C46 F15 -179.8(5) . . . . ?
C45 C46 C47 C42 1.4(8) . . . . ?
C45 C46 C47 F14 -179.0(5) . . . . ?
C47 C42 C43 C44 1.8(7) . . . . ?
C47 C42 C43 F13 -177.6(4) . . . . ?
C47 C42 B1 C24 -54.3(5) . . . . ?
C47 C42 B1 C30 69.2(5) . . . . ?
C47 C42 B1 C36 -169.0(4) . . . . ?
B1 C24 C25 C26 -169.4(4) . . . . ?
B1 C24 C25 F16 8.9(7) . . . . ?
B1 C24 C29 C28 170.3(4) . . . . ?
B1 C24 C29 F20 -7.4(6) . . . . ?
B1 C30 C31 C32 -177.3(5) . . . . ?
B1 C30 C31 F11 3.5(7) . . . . ?
B1 C30 C35 C34 174.8(5) . . . . ?
B1 C30 C35 F8 -4.3(7) . . . . ?
B1 C36 C37 C38 175.7(4) . . . . ?
B1 C36 C37 F5 -4.5(6) . . . . ?
B1 C36 C41 C40 -173.7(4) . . . . ?
B1 C36 C41 F1 6.7(7) . . . . ?
B1 C42 C43 C44 175.7(5) . . . . ?
B1 C42 C43 F13 -3.7(7) . . . . ?
B1 C42 C47 C46 -176.9(5) . . . . ?
B1 C42 C47 F14 3.6(6) . . . . ?
F2 C40 C41 C36 -179.9(4) . . . . ?
F2 C40 C41 F1 -0.2(6) . . . . ?
F3 C39 C40 C41 179.2(4) . . . . ?
F3 C39 C40 F2 -1.4(7) . . . . ?
F4 C38 C39 C40 179.5(4) . . . . ?
F4 C38 C39 F3 1.4(7) . . . . ?
F5 C37 C38 C39 177.6(4) . . . . ?
F5 C37 C38 F4 -1.5(6) . . . . ?
F6 C44 C45 C46 -179.8(5) . . . . ?
F6 C44 C45 F7 -0.7(8) . . . . ?
F7 C45 C46 C47 -178.8(5) . . . . ?
F7 C45 C46 F15 1.0(8) . . . . ?
F9 C34 C35 C30 -179.1(4) . . . . ?
F9 C34 C35 F8 0.1(7) . . . . ?
F10 C33 C34 C35 -179.4(5) . . . . ?
F10 C33 C34 F9 0.8(8) . . . . ?
F11 C31 C32 C33 -178.1(5) . . . . ?
F11 C31 C32 F12 1.3(7) . . . . ?
F12 C32 C33 C34 179.7(5) . . . . ?
F12 C32 C33 F10 -1.7(8) . . . . ?
F13 C43 C44 C45 179.2(4) . . . . ?
F13 C43 C44 F6 -1.9(7) . . . . ?
F15 C46 C47 C42 -178.4(5) . . . . ?
F15 C46 C47 F14 1.1(7) . . . . ?
F16 C25 C26 C27 -179.1(4) . . . . ?
F16 C25 C26 F17 -0.2(6) . . . . ?
F17 C26 C27 C28 -178.7(4) . . . . ?
F17 C26 C27 F18 0.7(7) . . . . ?
F18 C27 C28 C29 -179.5(4) . . . . ?
F18 C27 C28 F19 -0.4(7) . . . . ?
F19 C28 C29 C24 -178.7(4) . . . . ?
F19 C28 C29 F20 -0.9(6) . . . . ?
Yb1 C1 C2 C3 -67.2(3) . . . . ?
Yb1 C1 C2 C6 118.7(4) . . . . ?
Yb1 C1 C5 C4 67.6(3) . . . . ?
Yb1 C1 C5 C9 -115.2(4) . . . . ?
Yb1 C2 C3 C4 -67.4(3) . . . . ?
Yb1 C2 C3 C7 117.7(5) . . . . ?
Yb1 C3 C4 C5 -67.6(3) . . . . ?
Yb1 C3 C4 C8 117.7(5) . . . . ?
Yb1 C4 C5 C1 -67.8(3) . . . . ?
Yb1 C4 C5 C9 115.0(5) . . . . ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
#===END




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EteO / (Me3Si)2O '
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1518415'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;

_chemical_name_systematic        '[Cp*Sm]2(\m:\h5,\h5-Pn?)'
_chemical_formula_moiety         'C46 H76 Si2 Sm2'
_chemical_formula_sum            'C46 H76 Si2 Sm2'
_chemical_formula_weight         985.94
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   8.3909(10)
_cell_length_b                   11.4240(15)
_cell_length_c                   24.064(3)
_cell_angle_alpha                94.072(7)
_cell_angle_beta                 94.267(7)
_cell_angle_gamma                92.703(7)
_cell_volume                     2291.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.1434
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24685
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_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                5202
_reflns_number_total             8040
_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_cell_refinement       'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009) and WinGX (Farrugia, 2012) publication routines 
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.206
_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     451
_refine_ls_number_reflns         8040
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.049
_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)+(0.0358P)²+5.5004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Ellipsoid for pentalene ring atom C1 is oblate and was treated with the ISOR 
restraint to prevent serious checkCIF alerts.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C12(H12), C29(H29), C33(H33), C36(H36)
3.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C -0.1680(11) 0.4530(9) 0.4493(3) 0.018(2) Uani 1 1 d . U . . .
C2 C -0.2141(11) 0.5713(9) 0.4628(4) 0.022(2) Uani 1 1 d . . . . .
H2 H -0.307527 0.603509 0.446716 0.026 Uiso 1 1 calc R . . . .
C3 C -0.1057(12) 0.6326(10) 0.5022(4) 0.026(3) Uani 1 1 d . . . . .
H3 H -0.113783 0.710766 0.517719 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0220(12) 0.4447(9) 0.4847(4) 0.023(2) Uani 1 1 d . . . . .
C5 C -0.3696(12) 0.2155(10) 0.4354(4) 0.033(3) Uani 1 1 d . . . . .
H5 H -0.276735 0.169647 0.447969 0.040 Uiso 1 1 calc R . . . .
C6 C -0.4581(13) 0.2495(11) 0.4885(4) 0.038(3) Uani 1 1 d . . . . .
H6A H -0.388189 0.303009 0.514244 0.056 Uiso 1 1 calc R . . . .
H6B H -0.556078 0.288401 0.477626 0.056 Uiso 1 1 calc R . . . .
H6C H -0.485759 0.178389 0.506993 0.056 Uiso 1 1 calc R . . . .
C7 C -0.4816(14) 0.1308(11) 0.3950(5) 0.047(3) Uani 1 1 d . . . . .
H7A H -0.426808 0.109053 0.361499 0.070 Uiso 1 1 calc R . . . .
H7B H -0.509162 0.059954 0.413674 0.070 Uiso 1 1 calc R . . . .
H7C H -0.579481 0.169966 0.384307 0.070 Uiso 1 1 calc R . . . .
C8 C -0.1511(12) 0.2807(10) 0.3456(4) 0.028(3) Uani 1 1 d . . . . .
H8 H -0.225401 0.246102 0.313586 0.033 Uiso 1 1 calc R . . . .
C9 C 1.1841(14) 0.2944(11) 0.1737(4) 0.042(3) Uani 1 1 d . . . . .
H9A H 1.280648 0.253441 0.184220 0.063 Uiso 1 1 calc R . . . .
H9B H 1.181025 0.308261 0.133946 0.063 Uiso 1 1 calc R . . . .
H9C H 1.185649 0.369764 0.195946 0.063 Uiso 1 1 calc R . . . .
C10 C -0.0532(14) 0.1811(10) 0.3643(4) 0.039(3) Uani 1 1 d . . . . .
H10A H -0.122977 0.122069 0.379439 0.059 Uiso 1 1 calc R . . . .
H10B H -0.002743 0.145054 0.332302 0.059 Uiso 1 1 calc R . . . .
H10C H 0.029759 0.211492 0.393200 0.059 Uiso 1 1 calc R . . . .
C11 C -0.0468(13) 0.3741(10) 0.3218(4) 0.032(3) Uani 1 1 d . . . . .
H11A H -0.113042 0.437711 0.309968 0.048 Uiso 1 1 calc R . . . .
H11B H 0.036140 0.405737 0.350439 0.048 Uiso 1 1 calc R . . . .
H11C H 0.003637 0.339299 0.289541 0.048 Uiso 1 1 calc R . . . .
C12 C -0.4464(12) 0.4318(9) 0.3629(4) 0.025(2) Uani 1 1 d . . . . .
H12 H -0.392246 0.510237 0.358774 0.030 Uiso 1 1 calc R . . . .
C13 C 1.1846(13) 0.0542(11) 0.2339(4) 0.040(3) Uani 1 1 d . . . . .
H13A H 1.280714 0.096431 0.223244 0.060 Uiso 1 1 calc R . . . .
H13B H 1.186287 0.056583 0.274713 0.060 Uiso 1 1 calc R . . . .
H13C H 1.182223 -0.027750 0.218549 0.060 Uiso 1 1 calc R . . . .
C14 C -0.5013(14) 0.3847(11) 0.3031(4) 0.043(3) Uani 1 1 d . . . . .
H14A H -0.407614 0.367270 0.282574 0.064 Uiso 1 1 calc R . . . .
H14B H -0.569202 0.312728 0.303957 0.064 Uiso 1 1 calc R . . . .
H14C H -0.562270 0.443817 0.284488 0.064 Uiso 1 1 calc R . . . .
C15 C 0.0921(12) 0.8372(10) 0.3865(4) 0.030(3) Uani 1 1 d . . . . .
C16 C 0.1867(13) 0.7786(10) 0.3490(4) 0.031(3) Uani 1 1 d . . . . .
C17 C 0.0851(13) 0.7085(10) 0.3099(4) 0.030(3) Uani 1 1 d . . . . .
C18 C -0.0749(13) 0.7193(10) 0.3218(4) 0.028(3) Uani 1 1 d . . . . .
C19 C -0.0702(13) 0.8007(10) 0.3704(4) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.1439(14) 0.9278(11) 0.4353(5) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.049463 0.952619 0.453684 0.068 Uiso 1 1 calc R . . . .
H20B H 0.217098 0.892468 0.462207 0.068 Uiso 1 1 calc R . . . .
H20C H 0.198363 0.996115 0.421196 0.068 Uiso 1 1 calc R . . . .
C21 C 0.3651(13) 0.7970(11) 0.3477(4) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.407360 0.849895 0.379764 0.063 Uiso 1 1 calc R . . . .
H21B H 0.414779 0.721274 0.349356 0.063 Uiso 1 1 calc R . . . .
H21C H 0.389354 0.831833 0.312992 0.063 Uiso 1 1 calc R . . . .
C22 C 0.1394(15) 0.6331(12) 0.2605(4) 0.046(3) Uani 1 1 d . . . . .
H22A H 0.256361 0.639771 0.261034 0.069 Uiso 1 1 calc R . . . .
H22B H 0.104224 0.550844 0.263347 0.069 Uiso 1 1 calc R . . . .
H22C H 0.092415 0.660300 0.225537 0.069 Uiso 1 1 calc R . . . .
C23 C -0.2240(14) 0.6741(11) 0.2876(5) 0.044(3) Uani 1 1 d . . . . .
H23A H -0.317701 0.695896 0.307271 0.066 Uiso 1 1 calc R . . . .
H23B H -0.228151 0.708403 0.251386 0.066 Uiso 1 1 calc R . . . .
H23C H -0.224000 0.588314 0.281770 0.066 Uiso 1 1 calc R . . . .
C24 C -0.2141(12) 0.8494(11) 0.3966(4) 0.038(3) Uani 1 1 d . . . . .
H24A H -0.312143 0.809832 0.378193 0.056 Uiso 1 1 calc R . . . .
H24B H -0.207470 0.836038 0.436487 0.056 Uiso 1 1 calc R . . . .
H24C H -0.215819 0.933971 0.392144 0.056 Uiso 1 1 calc R . . . .
C25 C 1.1394(12) -0.0684(10) 0.0490(4) 0.028(3) Uani 1 1 d . . . . .
C26 C 1.1994(11) 0.0516(9) 0.0593(4) 0.022(2) Uani 1 1 d . . . . .
H26 H 1.287643 0.075287 0.085286 0.026 Uiso 1 1 calc R . . . .
C27 C 1.1176(12) 0.1293(9) 0.0281(4) 0.023(2) Uani 1 1 d . . . . .
H27 H 1.139052 0.211837 0.028677 0.027 Uiso 1 1 calc R . . . .
C28 C 1.0072(12) -0.0602(8) 0.0057(4) 0.019(2) Uani 1 1 d . . . . .
C29 C 1.2831(13) -0.2798(10) 0.0006(4) 0.031(3) Uani 1 1 d . . . . .
H29 H 1.178939 -0.299852 -0.021816 0.037 Uiso 1 1 calc R . . . .
C30 C 1.3779(13) -0.1972(11) -0.0343(4) 0.038(3) Uani 1 1 d . . . . .
H30A H 1.324915 -0.122784 -0.036174 0.057 Uiso 1 1 calc R . . . .
H30B H 1.486849 -0.182218 -0.016863 0.057 Uiso 1 1 calc R . . . .
H30C H 1.382118 -0.234066 -0.072200 0.057 Uiso 1 1 calc R . . . .
C31 C -0.5884(13) 0.4592(11) 0.3952(4) 0.038(3) Uani 1 1 d . . . . .
H31A H -0.551431 0.489240 0.433408 0.057 Uiso 1 1 calc R . . . .
H31B H -0.649690 0.518590 0.376966 0.057 Uiso 1 1 calc R . . . .
H31C H -0.656622 0.387501 0.396435 0.057 Uiso 1 1 calc R . . . .
C32 C 1.3666(15) -0.3954(11) 0.0032(5) 0.050(4) Uani 1 1 d . . . . .
H32A H 1.306850 -0.448495 0.025332 0.074 Uiso 1 1 calc R . . . .
H32B H 1.370856 -0.431938 -0.034773 0.074 Uiso 1 1 calc R . . . .
H32C H 1.475587 -0.380089 0.020563 0.074 Uiso 1 1 calc R . . . .
C33 C 1.0787(12) -0.3003(10) 0.1027(4) 0.025(3) Uani 1 1 d . . . . .
H33 H 1.141487 -0.350955 0.127473 0.031 Uiso 1 1 calc R . . . .
C34 C 0.9795(15) -0.2266(10) 0.1394(5) 0.045(3) Uani 1 1 d . . . . .
H34A H 1.050076 -0.173566 0.165180 0.068 Uiso 1 1 calc R . . . .
H34B H 0.909164 -0.180428 0.116259 0.068 Uiso 1 1 calc R . . . .
H34C H 0.914519 -0.277855 0.160881 0.068 Uiso 1 1 calc R . . . .
C35 C 0.9664(17) -0.3831(13) 0.0625(5) 0.061(4) Uani 1 1 d . . . . .
H35A H 1.030187 -0.431607 0.038320 0.092 Uiso 1 1 calc R . . . .
H35B H 0.901484 -0.433973 0.084134 0.092 Uiso 1 1 calc R . . . .
H35C H 0.896129 -0.336546 0.039512 0.092 Uiso 1 1 calc R . . . .
C36 C 1.4131(12) -0.1702(10) 0.1203(4) 0.032(3) Uani 1 1 d . . . . .
H36 H 1.379108 -0.113418 0.150222 0.039 Uiso 1 1 calc R . . . .
C37 C 1.5525(12) -0.1097(10) 0.0950(4) 0.033(3) Uani 1 1 d . . . . .
H37A H 1.515287 -0.041299 0.076380 0.050 Uiso 1 1 calc R . . . .
H37B H 1.635951 -0.084029 0.124580 0.050 Uiso 1 1 calc R . . . .
H37C H 1.596044 -0.164741 0.067671 0.050 Uiso 1 1 calc R . . . .
C38 C 1.4704(13) -0.2770(11) 0.1495(4) 0.041(3) Uani 1 1 d . . . . .
H38A H 1.380190 -0.315736 0.165763 0.061 Uiso 1 1 calc R . . . .
H38B H 1.513914 -0.332153 0.122182 0.061 Uiso 1 1 calc R . . . .
H38C H 1.553821 -0.251441 0.179091 0.061 Uiso 1 1 calc R . . . .
C39 C 0.8800(13) 0.2486(10) 0.1749(4) 0.029(3) Uani 1 1 d . . . . .
C40 C 0.7755(13) 0.1629(10) 0.1949(4) 0.027(3) Uani 1 1 d . . . . .
C41 C 0.8756(12) 0.0776(10) 0.2169(4) 0.025(3) Uani 1 1 d . . . . .
C42 C 1.0360(12) 0.1122(10) 0.2107(4) 0.030(3) Uani 1 1 d . . . . .
C43 C 1.0368(13) 0.2194(11) 0.1847(4) 0.031(3) Uani 1 1 d . . . . .
C44 C 0.8309(16) 0.3666(11) 0.1539(4) 0.047(4) Uani 1 1 d . . . . .
H44A H 0.713864 0.367784 0.150050 0.070 Uiso 1 1 calc R . . . .
H44B H 0.874294 0.430861 0.180714 0.070 Uiso 1 1 calc R . . . .
H44C H 0.873095 0.376414 0.117538 0.070 Uiso 1 1 calc R . . . .
C45 C 0.5982(12) 0.1624(11) 0.1953(4) 0.042(3) Uani 1 1 d . . . . .
H45A H 0.558881 0.091614 0.211744 0.063 Uiso 1 1 calc R . . . .
H45B H 0.568423 0.232241 0.217399 0.063 Uiso 1 1 calc R . . . .
H45C H 0.550516 0.163117 0.156864 0.063 Uiso 1 1 calc R . . . .
C46 C 0.8171(14) -0.0251(10) 0.2472(4) 0.040(3) Uani 1 1 d . . . . .
H46A H 0.699813 -0.028936 0.245061 0.060 Uiso 1 1 calc R . . . .
H46B H 0.854150 -0.097943 0.229714 0.060 Uiso 1 1 calc R . . . .
H46C H 0.859091 -0.015218 0.286411 0.060 Uiso 1 1 calc R . . . .
Si1 Si -0.2846(3) 0.3445(3) 0.39956(11) 0.0236(7) Uani 1 1 d . . . . .
Si2 Si 1.2296(4) -0.2050(3) 0.06802(11) 0.0256(7) Uani 1 1 d . . . . .
Sm1 Sm 0.06433(6) 0.60222(5) 0.40879(2) 0.02393(17) Uani 1 1 d . . . . .
Sm2 Sm 0.90447(6) 0.05189(5) 0.10312(2) 0.02374(17) Uani 1 1 d . . . . .


_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
C1 C2 1.445(14) . ?
C1 C4 1.450(13) . ?
C1 Si1 1.851(9) . ?
C1 Sm1 2.803(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(13) . ?
C2 Sm1 2.777(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.452(14) 2_566 ?
C3 Sm1 2.761(10) . ?
C4 C3 1.452(14) 2_566 ?
C4 C4 1.435(19) 2_566 ?
C4 Sm1 2.702(9) 2_566 ?
C4 Sm1 2.763(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.560(14) . ?
C5 C7 1.552(15) . ?
C5 Si1 1.896(12) . ?
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 H8 1.0000 . ?
C8 C10 1.509(14) . ?
C8 C11 1.519(14) . ?
C8 Si1 1.906(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C43 1.521(15) . ?
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 H12 1.0000 . ?
C12 C14 1.530(13) . ?
C12 C31 1.504(14) . ?
C12 Si1 1.921(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C42 1.527(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(15) . ?
C15 C19 1.422(14) . ?
C15 C20 1.533(15) . ?
C15 Sm1 2.777(11) . ?
C16 C17 1.401(15) . ?
C16 C21 1.505(15) . ?
C16 Sm1 2.761(11) . ?
C17 C18 1.403(15) . ?
C17 C22 1.527(15) . ?
C17 Sm1 2.760(9) . ?
C18 C19 1.438(15) . ?
C18 C23 1.496(14) . ?
C18 Sm1 2.777(10) . ?
C19 C24 1.514(15) . ?
C19 Sm1 2.766(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.436(14) . ?
C25 C28 1.476(13) . ?
C25 Si2 1.838(11) . ?
C25 Sm2 2.803(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(13) . ?
C26 Sm2 2.761(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.444(13) 2_755 ?
C27 Sm2 2.793(10) . ?
C28 C27 1.444(13) 2_755 ?
C28 C28 1.430(18) 2_755 ?
C28 Sm2 2.781(9) 2_755 ?
C28 Sm2 2.803(9) . ?
C29 H29 1.0000 . ?
C29 C30 1.539(15) . ?
C29 C32 1.527(15) . ?
C29 Si2 1.874(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 . ?
C33 H33 1.0000 . ?
C33 C34 1.501(14) . ?
C33 C35 1.538(15) . ?
C33 Si2 1.908(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.519(14) . ?
C36 C38 1.529(14) . ?
C36 Si2 1.923(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.417(15) . ?
C39 C43 1.380(15) . ?
C39 C44 1.537(15) . ?
C39 Sm2 2.761(11) . ?
C40 C41 1.421(14) . ?
C40 C45 1.488(14) . ?
C40 Sm2 2.784(10) . ?
C41 C42 1.406(14) . ?
C41 C46 1.506(14) . ?
C41 Sm2 2.764(9) . ?
C42 C43 1.414(15) . ?
C42 Sm2 2.765(10) . ?
C43 Sm2 2.773(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Sm1 C4 2.702(9) 2_566 ?
Sm2 C28 2.781(9) 2_755 ?

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
C2 C1 C4 103.5(8) . . ?
C2 C1 Si1 124.5(7) . . ?
C2 C1 Sm1 74.0(6) . . ?
C4 C1 Si1 132.0(8) . . ?
C4 C1 Sm1 73.4(6) . . ?
Si1 C1 Sm1 118.8(4) . . ?
C1 C2 H2 123.9 . . ?
C1 C2 Sm1 76.0(5) . . ?
C3 C2 C1 112.1(9) . . ?
C3 C2 H2 123.9 . . ?
C3 C2 Sm1 74.8(6) . . ?
Sm1 C2 H2 116.8 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.4(9) . 2_566 ?
C2 C3 Sm1 76.1(6) . . ?
C4 C3 H3 126.3 2_566 . ?
C4 C3 Sm1 72.3(5) 2_566 . ?
Sm1 C3 H3 117.3 . . ?
C1 C4 C3 142.9(9) . 2_566 ?
C1 C4 Sm1 115.2(6) . 2_566 ?
C1 C4 Sm1 76.4(6) . . ?
C3 C4 Sm1 111.6(7) 2_566 . ?
C3 C4 Sm1 76.9(5) 2_566 2_566 ?
C4 C4 C1 110.5(12) 2_566 . ?
C4 C4 C3 106.3(11) 2_566 2_566 ?
C4 C4 Sm1 77.1(7) 2_566 2_566 ?
C4 C4 Sm1 72.4(8) 2_566 . ?
Sm1 C4 Sm1 149.6(4) 2_566 . ?
C6 C5 H5 106.6 . . ?
C6 C5 Si1 114.9(8) . . ?
C7 C5 H5 106.6 . . ?
C7 C5 C6 109.0(10) . . ?
C7 C5 Si1 112.5(8) . . ?
Si1 C5 H5 106.6 . . ?
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 . . ?
C10 C8 H8 105.7 . . ?
C10 C8 C11 111.0(9) . . ?
C10 C8 Si1 115.0(7) . . ?
C11 C8 H8 105.7 . . ?
C11 C8 Si1 112.8(7) . . ?
Si1 C8 H8 105.7 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C9 H9A 109.5 . . ?
C43 C9 H9B 109.5 . . ?
C43 C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 H12 104.6 . . ?
C14 C12 Si1 114.9(7) . . ?
C31 C12 H12 104.6 . . ?
C31 C12 C14 110.4(8) . . ?
C31 C12 Si1 116.4(7) . . ?
Si1 C12 H12 104.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C42 C13 H13A 109.5 . . ?
C42 C13 H13B 109.5 . . ?
C42 C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 107.4(10) . . ?
C16 C15 C20 128.9(10) . . ?
C16 C15 Sm1 74.7(7) . . ?
C19 C15 C20 123.6(10) . . ?
C19 C15 Sm1 74.7(7) . . ?
C20 C15 Sm1 117.9(7) . . ?
C15 C16 C21 125.7(10) . . ?
C15 C16 Sm1 76.0(6) . . ?
C17 C16 C15 108.2(10) . . ?
C17 C16 C21 125.8(10) . . ?
C17 C16 Sm1 75.3(6) . . ?
C21 C16 Sm1 119.5(7) . . ?
C16 C17 C22 125.2(11) . . ?
C16 C17 Sm1 75.3(6) . . ?
C18 C17 C16 110.2(9) . . ?
C18 C17 C22 124.6(10) . . ?
C18 C17 Sm1 76.0(6) . . ?
C22 C17 Sm1 116.7(7) . . ?
C17 C18 C19 105.6(9) . . ?
C17 C18 C23 128.8(10) . . ?
C17 C18 Sm1 74.7(6) . . ?
C19 C18 C23 124.8(10) . . ?
C19 C18 Sm1 74.5(6) . . ?
C23 C18 Sm1 123.3(7) . . ?
C15 C19 C18 108.6(10) . . ?
C15 C19 C24 125.3(10) . . ?
C15 C19 Sm1 75.6(7) . . ?
C18 C19 C24 125.8(9) . . ?
C18 C19 Sm1 75.4(6) . . ?
C24 C19 Sm1 120.2(7) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 102.5(9) . . ?
C26 C25 Si2 130.3(8) . . ?
C26 C25 Sm2 73.4(6) . . ?
C28 C25 Si2 125.4(8) . . ?
C28 C25 Sm2 74.7(6) . . ?
Si2 C25 Sm2 127.6(5) . . ?
C25 C26 H26 122.9 . . ?
C25 C26 Sm2 76.7(6) . . ?
C27 C26 C25 114.1(9) . . ?
C27 C26 H26 122.9 . . ?
C27 C26 Sm2 76.9(6) . . ?
Sm2 C26 H26 114.9 . . ?
C26 C27 H27 126.9 . . ?
C26 C27 C28 106.2(9) . 2_755 ?
C26 C27 Sm2 74.4(6) . . ?
C28 C27 H27 126.9 2_755 . ?
C28 C27 Sm2 74.5(6) 2_755 . ?
Sm2 C27 H27 116.5 . . ?
C25 C28 Sm2 115.7(7) . 2_755 ?
C25 C28 Sm2 74.7(5) . . ?
C27 C28 C25 142.8(9) 2_755 . ?
C27 C28 Sm2 75.5(5) 2_755 2_755 ?
C27 C28 Sm2 114.0(6) 2_755 . ?
C28 C28 C25 109.2(10) 2_755 . ?
C28 C28 C27 108.0(11) 2_755 2_755 ?
C28 C28 Sm2 76.0(7) 2_755 2_755 ?
C28 C28 Sm2 74.3(7) 2_755 . ?
Sm2 C28 Sm2 150.3(4) 2_755 . ?
C30 C29 H29 105.5 . . ?
C30 C29 Si2 112.6(7) . . ?
C32 C29 H29 105.5 . . ?
C32 C29 C30 109.0(10) . . ?
C32 C29 Si2 117.7(8) . . ?
Si2 C29 H29 105.5 . . ?
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 . . ?
C12 C31 H31A 109.5 . . ?
C12 C31 H31B 109.5 . . ?
C12 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 . . ?
C34 C33 H33 106.9 . . ?
C34 C33 C35 108.9(10) . . ?
C34 C33 Si2 111.2(8) . . ?
C35 C33 H33 106.9 . . ?
C35 C33 Si2 115.5(7) . . ?
Si2 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36 106.6 . . ?
C37 C36 C38 109.7(9) . . ?
C37 C36 Si2 113.2(7) . . ?
C38 C36 H36 106.6 . . ?
C38 C36 Si2 113.7(8) . . ?
Si2 C36 H36 106.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 125.5(10) . . ?
C40 C39 Sm2 76.1(6) . . ?
C43 C39 C40 110.1(10) . . ?
C43 C39 C44 123.8(11) . . ?
C43 C39 Sm2 76.0(6) . . ?
C44 C39 Sm2 122.1(6) . . ?
C39 C40 C41 105.7(9) . . ?
C39 C40 C45 128.0(11) . . ?
C39 C40 Sm2 74.3(6) . . ?
C41 C40 C45 126.2(11) . . ?
C41 C40 Sm2 74.4(6) . . ?
C45 C40 Sm2 118.1(6) . . ?
C40 C41 C46 124.4(10) . . ?
C40 C41 Sm2 76.0(5) . . ?
C42 C41 C40 108.8(10) . . ?
C42 C41 C46 126.5(10) . . ?
C42 C41 Sm2 75.3(6) . . ?
C46 C41 Sm2 120.1(6) . . ?
C13 C42 Sm2 120.8(7) . . ?
C41 C42 C13 126.8(11) . . ?
C41 C42 C43 107.6(9) . . ?
C41 C42 Sm2 75.2(5) . . ?
C43 C42 C13 125.2(10) . . ?
C43 C42 Sm2 75.5(6) . . ?
C9 C43 Sm2 119.8(6) . . ?
C39 C43 C9 125.8(11) . . ?
C39 C43 C42 107.8(10) . . ?
C39 C43 Sm2 75.1(6) . . ?
C42 C43 C9 126.2(10) . . ?
C42 C43 Sm2 74.9(6) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 Si1 C5 112.3(5) . . ?
C1 Si1 C8 110.3(5) . . ?
C1 Si1 C12 105.3(5) . . ?
C5 Si1 C8 106.5(5) . . ?
C5 Si1 C12 113.2(5) . . ?
C8 Si1 C12 109.4(4) . . ?
C25 Si2 C29 105.4(5) . . ?
C25 Si2 C33 109.9(5) . . ?
C25 Si2 C36 110.2(5) . . ?
C29 Si2 C33 110.9(5) . . ?
C29 Si2 C36 112.4(5) . . ?
C33 Si2 C36 108.0(4) . . ?
C2 Sm1 C1 30.0(3) . . ?
C2 Sm1 C15 107.1(3) . . ?
C2 Sm1 C18 95.7(3) . . ?
C3 Sm1 C1 50.0(3) . . ?
C3 Sm1 C2 29.1(3) . . ?
C3 Sm1 C4 49.4(3) . . ?
C3 Sm1 C15 97.1(3) . . ?
C3 Sm1 C18 110.2(3) . . ?
C3 Sm1 C19 88.2(3) . . ?
C4 Sm1 C1 51.0(3) 2_566 . ?
C4 Sm1 C1 30.2(3) . . ?
C4 Sm1 C2 48.5(3) . . ?
C4 Sm1 C2 49.4(3) 2_566 . ?
C4 Sm1 C3 30.8(3) 2_566 . ?
C4 Sm1 C4 30.4(4) 2_566 . ?
C4 Sm1 C15 117.1(3) 2_566 . ?
C4 Sm1 C15 145.8(3) . . ?
C4 Sm1 C16 140.2(3) 2_566 . ?
C4 Sm1 C17 164.8(3) 2_566 . ?
C4 Sm1 C18 141.0(3) 2_566 . ?
C4 Sm1 C18 139.4(3) . . ?
C4 Sm1 C19 117.3(3) 2_566 . ?
C4 Sm1 C19 133.6(3) . . ?
C15 Sm1 C1 136.3(3) . . ?
C16 Sm1 C1 157.8(3) . . ?
C16 Sm1 C2 133.9(3) . . ?
C16 Sm1 C3 126.1(3) . . ?
C16 Sm1 C4 169.6(3) . . ?
C16 Sm1 C15 29.3(3) . . ?
C16 Sm1 C18 49.1(3) . . ?
C16 Sm1 C19 48.6(3) . . ?
C17 Sm1 C1 133.5(3) . . ?
C17 Sm1 C2 125.0(3) . . ?
C17 Sm1 C3 136.4(3) . . ?
C17 Sm1 C4 161.0(3) . . ?
C17 Sm1 C15 48.4(3) . . ?
C17 Sm1 C16 29.4(3) . . ?
C17 Sm1 C18 29.4(3) . . ?
C17 Sm1 C19 48.4(3) . . ?
C18 Sm1 C1 109.3(3) . . ?
C18 Sm1 C15 49.4(3) . . ?
C19 Sm1 C1 110.9(3) . . ?
C19 Sm1 C2 85.6(3) . . ?
C19 Sm1 C15 29.7(3) . . ?
C19 Sm1 C18 30.1(3) . . ?
C25 Sm2 C28 30.5(3) . . ?
C26 Sm2 C25 29.9(3) . . ?
C26 Sm2 C27 28.7(3) . . ?
C26 Sm2 C28 48.2(3) . . ?
C26 Sm2 C28 48.0(3) . 2_755 ?
C26 Sm2 C39 111.3(3) . . ?
C26 Sm2 C40 136.3(3) . . ?
C26 Sm2 C41 121.8(3) . . ?
C26 Sm2 C42 93.2(3) . . ?
C26 Sm2 C43 87.6(3) . . ?
C27 Sm2 C25 49.9(3) . . ?
C27 Sm2 C28 49.1(3) . . ?
C28 Sm2 C25 50.2(3) 2_755 . ?
C28 Sm2 C27 30.0(3) 2_755 . ?
C28 Sm2 C28 29.7(4) 2_755 . ?
C28 Sm2 C40 148.8(3) 2_755 . ?
C39 Sm2 C25 139.3(3) . . ?
C39 Sm2 C27 103.2(3) . . ?
C39 Sm2 C28 123.8(3) . 2_755 ?
C39 Sm2 C28 151.9(3) . . ?
C39 Sm2 C40 29.6(3) . . ?
C39 Sm2 C41 48.3(3) . . ?
C39 Sm2 C42 48.2(3) . . ?
C39 Sm2 C43 28.9(3) . . ?
C40 Sm2 C25 154.4(3) . . ?
C40 Sm2 C27 132.8(3) . . ?
C40 Sm2 C28 174.9(3) . . ?
C41 Sm2 C25 126.6(3) . . ?
C41 Sm2 C27 137.2(3) . . ?
C41 Sm2 C28 153.8(3) . . ?
C41 Sm2 C28 167.2(3) . 2_755 ?
C41 Sm2 C40 29.7(3) . . ?
C41 Sm2 C42 29.5(3) . . ?
C41 Sm2 C43 48.6(3) . . ?
C42 Sm2 C25 105.7(3) . . ?
C42 Sm2 C27 108.6(3) . . ?
C42 Sm2 C28 138.3(3) . 2_755 ?
C42 Sm2 C28 136.1(3) . . ?
C42 Sm2 C40 48.9(3) . . ?
C42 Sm2 C43 29.6(3) . . ?
C43 Sm2 C25 112.0(3) . . ?
C43 Sm2 C27 90.5(3) . . ?
C43 Sm2 C28 135.5(3) . . ?
C43 Sm2 C28 119.1(3) . 2_755 ?
C43 Sm2 C40 48.7(3) . . ?

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
C1 C2 C3 C4 1.5(12) . . . 2_566 ?
C1 C2 C3 Sm1 67.6(7) . . . . ?
C2 C1 C4 C3 -176.4(14) . . . 2_566 ?
C2 C1 C4 C4 -3.4(13) . . . 2_566 ?
C2 C1 C4 Sm1 81.6(8) . . . 2_566 ?
C2 C1 C4 Sm1 -68.4(6) . . . . ?
C2 C1 Si1 C5 -113.5(9) . . . . ?
C2 C1 Si1 C8 128.0(8) . . . . ?
C2 C1 Si1 C12 10.2(9) . . . . ?
C4 C1 C2 C3 1.1(11) . . . . ?
C4 C1 C2 Sm1 68.0(6) . . . . ?
C4 C1 Si1 C5 63.5(10) . . . . ?
C4 C1 Si1 C8 -55.0(10) . . . . ?
C4 C1 Si1 C12 -172.9(9) . . . . ?
C6 C5 Si1 C1 48.7(9) . . . . ?
C6 C5 Si1 C8 169.5(8) . . . . ?
C6 C5 Si1 C12 -70.3(9) . . . . ?
C7 C5 Si1 C1 174.2(8) . . . . ?
C7 C5 Si1 C8 -65.0(9) . . . . ?
C7 C5 Si1 C12 55.1(9) . . . . ?
C13 C42 C43 C9 1.6(17) . . . . ?
C13 C42 C43 C39 -173.8(9) . . . . ?
C13 C42 C43 Sm2 117.7(10) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C15 C16 C17 C22 177.9(10) . . . . ?
C15 C16 C17 Sm1 -69.5(8) . . . . ?
C16 C15 C19 C18 -0.7(12) . . . . ?
C16 C15 C19 C24 -174.8(10) . . . . ?
C16 C15 C19 Sm1 68.1(8) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C16 C17 C18 C23 171.1(11) . . . . ?
C16 C17 C18 Sm1 -68.3(8) . . . . ?
C17 C18 C19 C15 0.2(12) . . . . ?
C17 C18 C19 C24 174.3(10) . . . . ?
C17 C18 C19 Sm1 -68.7(7) . . . . ?
C19 C15 C16 C17 0.9(13) . . . . ?
C19 C15 C16 C21 175.4(10) . . . . ?
C19 C15 C16 Sm1 -68.1(8) . . . . ?
C20 C15 C16 C17 -177.2(10) . . . . ?
C20 C15 C16 C21 -2.6(19) . . . . ?
C20 C15 C16 Sm1 113.8(11) . . . . ?
C20 C15 C19 C18 177.5(10) . . . . ?
C20 C15 C19 C24 3.4(17) . . . . ?
C20 C15 C19 Sm1 -113.7(10) . . . . ?
C21 C16 C17 C18 -175.3(10) . . . . ?
C21 C16 C17 C22 3.4(18) . . . . ?
C21 C16 C17 Sm1 115.9(11) . . . . ?
C22 C17 C18 C19 -178.3(10) . . . . ?
C22 C17 C18 C23 -7.6(18) . . . . ?
C22 C17 C18 Sm1 113.0(10) . . . . ?
C23 C18 C19 C15 -171.0(10) . . . . ?
C23 C18 C19 C24 3.1(17) . . . . ?
C23 C18 C19 Sm1 120.1(10) . . . . ?
C25 C26 C27 C28 0.4(12) . . . 2_755 ?
C25 C26 C27 Sm2 68.7(8) . . . . ?
C26 C25 C28 C27 -178.5(13) . . . 2_755 ?
C26 C25 C28 C28 -1.8(13) . . . 2_755 ?
C26 C25 C28 Sm2 81.5(8) . . . 2_755 ?
C26 C25 C28 Sm2 -68.7(7) . . . . ?
C26 C25 Si2 C29 -109.7(10) . . . . ?
C26 C25 Si2 C33 130.7(10) . . . . ?
C26 C25 Si2 C36 11.8(11) . . . . ?
C28 C25 C26 C27 0.9(11) . . . . ?
C28 C25 C26 Sm2 69.7(6) . . . . ?
C28 C25 Si2 C29 51.9(10) . . . . ?
C28 C25 Si2 C33 -67.6(10) . . . . ?
C28 C25 Si2 C36 173.5(8) . . . . ?
C30 C29 Si2 C25 49.9(9) . . . . ?
C30 C29 Si2 C33 168.7(7) . . . . ?
C30 C29 Si2 C36 -70.3(9) . . . . ?
C32 C29 Si2 C25 178.0(9) . . . . ?
C32 C29 Si2 C33 -63.1(10) . . . . ?
C32 C29 Si2 C36 57.9(10) . . . . ?
C39 C40 C41 C42 0.6(11) . . . . ?
C39 C40 C41 C46 174.7(9) . . . . ?
C39 C40 C41 Sm2 -68.3(7) . . . . ?
C40 C39 C43 C9 -174.5(9) . . . . ?
C40 C39 C43 C42 0.8(12) . . . . ?
C40 C39 C43 Sm2 69.2(7) . . . . ?
C40 C41 C42 C13 173.1(10) . . . . ?
C40 C41 C42 C43 -0.1(11) . . . . ?
C40 C41 C42 Sm2 -69.3(7) . . . . ?
C41 C42 C43 C9 174.9(9) . . . . ?
C41 C42 C43 C39 -0.4(11) . . . . ?
C41 C42 C43 Sm2 -69.0(7) . . . . ?
C43 C39 C40 C41 -0.9(11) . . . . ?
C43 C39 C40 C45 177.1(9) . . . . ?
C43 C39 C40 Sm2 -69.2(8) . . . . ?
C44 C39 C40 C41 -171.9(9) . . . . ?
C44 C39 C40 C45 6.0(16) . . . . ?
C44 C39 C40 Sm2 119.7(9) . . . . ?
C44 C39 C43 C9 -3.3(16) . . . . ?
C44 C39 C43 C42 172.1(9) . . . . ?
C44 C39 C43 Sm2 -119.5(9) . . . . ?
C45 C40 C41 C42 -177.4(9) . . . . ?
C45 C40 C41 C46 -3.3(15) . . . . ?
C45 C40 C41 Sm2 113.7(10) . . . . ?
C46 C41 C42 C13 -0.9(17) . . . . ?
C46 C41 C42 C43 -174.0(9) . . . . ?
C46 C41 C42 Sm2 116.8(10) . . . . ?
Si1 C1 C2 C3 178.8(7) . . . . ?
Si1 C1 C2 Sm1 -114.3(7) . . . . ?
Si1 C1 C4 C3 6(2) . . . 2_566 ?
Si1 C1 C4 C4 179.2(9) . . . 2_566 ?
Si1 C1 C4 Sm1 114.1(8) . . . . ?
Si1 C1 C4 Sm1 -95.8(9) . . . 2_566 ?
Si2 C25 C26 C27 165.6(8) . . . . ?
Si2 C25 C26 Sm2 -125.6(9) . . . . ?
Si2 C25 C28 C27 16(2) . . . 2_755 ?
Si2 C25 C28 C28 -167.5(8) . . . 2_755 ?
Si2 C25 C28 Sm2 125.5(8) . . . . ?
Si2 C25 C28 Sm2 -84.2(9) . . . 2_755 ?
Sm1 C1 C2 C3 -66.9(8) . . . . ?
Sm1 C1 C4 C3 -108.0(15) . . . 2_566 ?
Sm1 C1 C4 C4 65.1(10) . . . 2_566 ?
Sm1 C1 C4 Sm1 150.1(5) . . . 2_566 ?
Sm1 C1 Si1 C5 156.8(5) . . . . ?
Sm1 C1 Si1 C8 38.2(6) . . . . ?
Sm1 C1 Si1 C12 -79.6(6) . . . . ?
Sm1 C2 C3 C4 -66.1(7) . . . 2_566 ?
Sm1 C15 C16 C17 69.0(8) . . . . ?
Sm1 C15 C16 C21 -116.4(11) . . . . ?
Sm1 C15 C19 C18 -68.8(8) . . . . ?
Sm1 C15 C19 C24 117.0(10) . . . . ?
Sm1 C16 C17 C18 68.7(8) . . . . ?
Sm1 C16 C17 C22 -112.6(10) . . . . ?
Sm1 C17 C18 C19 68.7(7) . . . . ?
Sm1 C17 C18 C23 -120.6(12) . . . . ?
Sm1 C18 C19 C15 68.9(8) . . . . ?
Sm1 C18 C19 C24 -116.9(10) . . . . ?
Sm2 C25 C26 C27 -68.8(8) . . . . ?
Sm2 C25 C28 C27 -109.8(14) . . . 2_755 ?
Sm2 C25 C28 C28 66.9(9) . . . 2_755 ?
Sm2 C25 C28 Sm2 150.3(5) . . . 2_755 ?
Sm2 C25 Si2 C29 149.9(6) . . . . ?
Sm2 C25 Si2 C33 30.4(7) . . . . ?
Sm2 C25 Si2 C36 -88.5(6) . . . . ?
Sm2 C26 C27 C28 -68.3(7) . . . 2_755 ?
Sm2 C39 C40 C41 68.3(6) . . . . ?
Sm2 C39 C40 C45 -113.7(10) . . . . ?
Sm2 C39 C43 C9 116.2(10) . . . . ?
Sm2 C39 C43 C42 -68.4(7) . . . . ?
Sm2 C40 C41 C42 68.8(7) . . . . ?
Sm2 C40 C41 C46 -117.1(9) . . . . ?
Sm2 C41 C42 C13 -117.7(10) . . . . ?
Sm2 C41 C42 C43 69.2(7) . . . . ?
Sm2 C42 C43 C9 -116.1(10) . . . . ?
Sm2 C42 C43 C39 68.5(7) . . . . ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1518413'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_Compound1           
;
PROBLEM: Large Hirshfeld Difference Si2    --  C30     ..       0.16 Ang.
RESPONSE: Atoms Si2, C28>C31 constitute a co-crystallised molecule of SiMe4 solvent.  Minor positional disorder in this moiety led to C level alerts.
;
_vrf_PLAT242_Compound1           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si2 Check
RESPONSE: Atoms Si2, C28>C31 constitute a co-crystallised molecule of SiMe4 solvent.  Minor positional disorder in this moiety led to C level alerts.
;
# Added during the CSD deposition process: Monday 21 November 2016 11:58 PM
# end Validation Reply Form

_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;

_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Yb]2(\m:\h5,\h5-Pn?)'
_chemical_formula_moiety         'C46 H76 Si2 Yb2, 2(C4 H12 Si)'
_chemical_formula_sum            'C54 H100 Si4 Yb2'
_chemical_formula_weight         1207.77
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.133(3)
_cell_length_b                   17.767(4)
_cell_length_c                   13.725(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.10(3)
_cell_angle_gamma                90
_cell_volume                     2923.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    11285
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21146
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
'horizonally mounted graphite crystal
;

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4413
_reflns_number_total             6636
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  
;
OLEX2 (Dolomanov et al, 2009), SHELXL-2013 (Sheldrick, 2013), 
PLATON (Spek, 2003), WinGX (Farrugia, 2013)
;

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.015
_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)+(0.0287P)²+5.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          
;
Atoms Si2, C28>C31 constitute a co-crystallised molecule of SiMe4 solvent. 
Minor positional disorder in this moiety led to C level alerts.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15)
2.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C010(H01A,H01B,H01C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C021(H02A,H02B,H02C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C9 C 0.6881(5) 0.5176(4) 0.2854(5) 0.0401(16) Uani 1 1 d . . . . .
H9 H 0.728515 0.564331 0.321117 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7090(5) 0.5095(4) 0.1827(6) 0.0503(19) Uani 1 1 d . . . . .
H10A H 0.672551 0.551007 0.133952 0.075 Uiso 1 1 calc R . . . .
H10B H 0.789352 0.510756 0.201349 0.075 Uiso 1 1 calc R . . . .
H10C H 0.678185 0.461479 0.147968 0.075 Uiso 1 1 calc R . . . .
C010 C 0.1585(5) 0.6264(4) 0.0850(5) 0.0441(16) Uani 1 1 d . . . . .
H01A H 0.116775 0.583860 0.041468 0.066 Uiso 1 1 calc R . . . .
H01B H 0.123301 0.673661 0.051030 0.066 Uiso 1 1 calc R . . . .
H01C H 0.235513 0.624945 0.091280 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7427(6) 0.4549(4) 0.3617(6) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.728453 0.461070 0.425990 0.085 Uiso 1 1 calc R . . . .
H11B H 0.712104 0.406584 0.327858 0.085 Uiso 1 1 calc R . . . .
H11C H 0.823272 0.455862 0.381239 0.085 Uiso 1 1 calc R . . . .
C12 C 0.4934(5) 0.6292(3) 0.1879(5) 0.0383(15) Uani 1 1 d . . . . .
H12 H 0.429729 0.647563 0.203707 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5852(6) 0.6890(4) 0.2324(6) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.612694 0.690549 0.310362 0.086 Uiso 1 1 calc R . . . .
H13B H 0.646718 0.676359 0.212413 0.086 Uiso 1 1 calc R . . . .
H13C H 0.554720 0.738364 0.202853 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4505(7) 0.6269(4) 0.0662(5) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.391867 0.588744 0.037632 0.086 Uiso 1 1 calc R . . . .
H14B H 0.420112 0.676289 0.036679 0.086 Uiso 1 1 calc R . . . .
H14C H 0.512110 0.614284 0.046239 0.086 Uiso 1 1 calc R . . . .
C15 C 0.4438(5) 0.4579(3) 0.1671(5) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.429886 0.472443 0.092321 0.040 Uiso 1 1 calc R . . . .
C16 C 0.4913(6) 0.3779(3) 0.1843(5) 0.0478(18) Uani 1 1 d . . . . .
H16A H 0.564073 0.378053 0.180150 0.072 Uiso 1 1 calc R . . . .
H16B H 0.500087 0.359727 0.254694 0.072 Uiso 1 1 calc R . . . .
H16C H 0.440170 0.344590 0.128944 0.072 Uiso 1 1 calc R . . . .
C17 C 0.3299(5) 0.4568(4) 0.1737(6) 0.0535(19) Uani 1 1 d . . . . .
H17A H 0.298938 0.507880 0.162788 0.080 Uiso 1 1 calc R . . . .
H17B H 0.279098 0.423422 0.118405 0.080 Uiso 1 1 calc R . . . .
H17C H 0.339015 0.438559 0.244156 0.080 Uiso 1 1 calc R . . . .
C18 C 0.2095(5) 0.6722(3) 0.2797(5) 0.0368(15) Uani 1 1 d . . . . .
C19 C 0.1718(5) 0.6555(3) 0.3610(5) 0.0353(15) Uani 1 1 d . . . . .
C20 C 0.0973(5) 0.5937(3) 0.3239(5) 0.0325(14) Uani 1 1 d . . . . .
C021 C 0.0129(5) 0.5140(4) 0.1506(5) 0.0432(17) Uani 1 1 d . . . . .
H02A H 0.026176 0.509660 0.085554 0.065 Uiso 1 1 calc R . . . .
H02B H 0.026295 0.465172 0.186987 0.065 Uiso 1 1 calc R . . . .
H02C H -0.064391 0.529503 0.131887 0.065 Uiso 1 1 calc R . . . .
C21 C 0.0910(5) 0.5718(3) 0.2236(5) 0.0298(13) Uani 1 1 d . . . . .
C22 C 0.1582(5) 0.6213(3) 0.1949(5) 0.0338(14) Uani 1 1 d . . . . .
C23 C 0.2799(5) 0.7407(3) 0.2814(6) 0.0463(18) Uani 1 1 d . . . . .
H23A H 0.304640 0.765581 0.351025 0.069 Uiso 1 1 calc R . . . .
H23B H 0.345123 0.724660 0.269175 0.069 Uiso 1 1 calc R . . . .
H23C H 0.235270 0.775834 0.225184 0.069 Uiso 1 1 calc R . . . .
C24 C 0.1959(6) 0.7024(4) 0.4587(6) 0.0518(19) Uani 1 1 d . . . . .
H24A H 0.251032 0.741117 0.463813 0.078 Uiso 1 1 calc R . . . .
H24B H 0.126979 0.726560 0.454078 0.078 Uiso 1 1 calc R . . . .
H24C H 0.225464 0.670227 0.522200 0.078 Uiso 1 1 calc R . . . .
C25 C 0.0261(5) 0.5618(4) 0.3789(5) 0.0441(17) Uani 1 1 d . . . . .
H25A H 0.046535 0.586382 0.448256 0.066 Uiso 1 1 calc R . . . .
H25B H -0.052932 0.571032 0.334200 0.066 Uiso 1 1 calc R . . . .
H25C H 0.039071 0.507491 0.389452 0.066 Uiso 1 1 calc R . . . .
C28 C 0.2308(7) 0.2276(4) 0.4458(6) 0.070(2) Uani 1 1 d . . . . .
H28A H 0.301004 0.223130 0.437236 0.105 Uiso 1 1 calc R . . . .
H28B H 0.246532 0.241830 0.519615 0.105 Uiso 1 1 calc R . . . .
H28C H 0.191441 0.179297 0.429331 0.105 Uiso 1 1 calc R . . . .
C29 C 0.0095(6) 0.3107(5) 0.3680(8) 0.088(3) Uani 1 1 d . . . . .
H29A H -0.036298 0.349541 0.318945 0.132 Uiso 1 1 calc R . . . .
H29B H -0.030482 0.262605 0.351293 0.132 Uiso 1 1 calc R . . . .
H29C H 0.024609 0.325138 0.441577 0.132 Uiso 1 1 calc R . . . .
C30 C 0.1167(7) 0.2769(5) 0.2130(7) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.188287 0.272040 0.206993 0.121 Uiso 1 1 calc R . . . .
H30B H 0.075984 0.229186 0.193062 0.121 Uiso 1 1 calc R . . . .
H30C H 0.072538 0.316845 0.165076 0.121 Uiso 1 1 calc R . . . .
C31 C 0.2140(5) 0.3942(3) 0.3862(6) 0.0471(18) Uani 1 1 d . . . . .
H31A H 0.285236 0.390984 0.379179 0.071 Uiso 1 1 calc R . . . .
H31B H 0.166817 0.432455 0.336916 0.071 Uiso 1 1 calc R . . . .
H31C H 0.227756 0.408149 0.459585 0.071 Uiso 1 1 calc R . . . .
Si1 Si 0.53662(13) 0.53458(9) 0.25867(12) 0.0278(4) Uani 1 1 d . . . . .
Si2 Si 0.14214(16) 0.30105(10) 0.35350(16) 0.0425(5) Uani 1 1 d . . . . .
C1 C 0.5153(4) 0.5410(3) 0.3844(4) 0.0251(12) Uani 1 1 d . . . . .
C2 C 0.4973(4) 0.6093(3) 0.4299(4) 0.0257(13) Uani 1 1 d . . . . .
H2 H 0.496884 0.657694 0.400261 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4802(4) 0.5971(3) 0.5240(4) 0.0238(12) Uani 1 1 d . . . . .
H3 H 0.465667 0.634370 0.566289 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5109(4) 0.4824(3) 0.4567(4) 0.0242(12) Uani 1 1 d . . . . .
Yb1 Yb 0.30229(2) 0.54132(2) 0.36261(2) 0.02633(9) Uani 1 1 d . . . . .


_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
C9 H9 1.0000 . ?
C9 C10 1.548(8) . ?
C9 C11 1.497(9) . ?
C9 Si1 1.894(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C010 C22 1.513(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.534(9) . ?
C12 C14 1.530(8) . ?
C12 Si1 1.908(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.532(8) . ?
C15 C17 1.535(8) . ?
C15 Si1 1.916(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.424(8) . ?
C18 C22 1.410(8) . ?
C18 C23 1.522(8) . ?
C18 Yb1 2.656(6) . ?
C19 C20 1.420(8) . ?
C19 C24 1.499(8) . ?
C19 Yb1 2.650(6) . ?
C20 C21 1.401(8) . ?
C20 C25 1.531(8) . ?
C20 Yb1 2.688(6) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C021 C21 1.506(8) . ?
C21 C22 1.411(8) . ?
C21 Yb1 2.704(6) . ?
C22 Yb1 2.709(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si2 1.859(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 Si2 1.841(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 Si2 1.868(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 Si2 1.867(6) . ?
Si1 C1 1.861(5) . ?
C1 C2 1.429(7) . ?
C1 C4 1.455(7) . ?
C1 Yb1 2.689(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(7) . ?
C2 Yb1 2.634(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.433(7) 3_666 ?
C3 Yb1 2.669(5) . ?
C4 C3 1.433(7) 3_666 ?
C4 C4 1.471(10) 3_666 ?
C4 Yb1 2.716(5) . ?
C4 Yb1 2.716(6) 3_666 ?
Yb1 C4 2.716(6) 3_666 ?

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
C10 C9 H9 105.5 . . ?
C10 C9 Si1 113.7(5) . . ?
C11 C9 H9 105.5 . . ?
C11 C9 C10 110.8(5) . . ?
C11 C9 Si1 114.8(4) . . ?
Si1 C9 H9 105.5 . . ?
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 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C22 C010 H01A 109.5 . . ?
C22 C010 H01B 109.5 . . ?
C22 C010 H01C 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 . . ?
C13 C12 H12 106.2 . . ?
C13 C12 Si1 112.7(5) . . ?
C14 C12 H12 106.2 . . ?
C14 C12 C13 109.4(5) . . ?
C14 C12 Si1 115.6(4) . . ?
Si1 C12 H12 106.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C17 109.0(5) . . ?
C16 C15 Si1 116.7(4) . . ?
C17 C15 H15 106.9 . . ?
C17 C15 Si1 110.1(4) . . ?
Si1 C15 H15 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.9(6) . . ?
C19 C18 Yb1 74.2(3) . . ?
C22 C18 C19 108.2(5) . . ?
C22 C18 C23 127.4(6) . . ?
C22 C18 Yb1 76.9(3) . . ?
C23 C18 Yb1 121.6(4) . . ?
C18 C19 C24 124.9(6) . . ?
C18 C19 Yb1 74.7(3) . . ?
C20 C19 C18 106.8(5) . . ?
C20 C19 C24 127.8(6) . . ?
C20 C19 Yb1 76.1(3) . . ?
C24 C19 Yb1 121.2(4) . . ?
C19 C20 C25 125.5(6) . . ?
C19 C20 Yb1 73.1(3) . . ?
C21 C20 C19 108.8(5) . . ?
C21 C20 C25 125.4(5) . . ?
C21 C20 Yb1 75.6(3) . . ?
C25 C20 Yb1 122.6(4) . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C21 C021 H02A 109.5 . . ?
C21 C021 H02B 109.5 . . ?
C21 C021 H02C 109.5 . . ?
C20 C21 C021 126.5(5) . . ?
C20 C21 C22 108.0(5) . . ?
C20 C21 Yb1 74.3(3) . . ?
C021 C21 Yb1 123.8(4) . . ?
C22 C21 C021 125.0(5) . . ?
C22 C21 Yb1 75.1(3) . . ?
C010 C22 Yb1 126.4(4) . . ?
C18 C22 C010 126.2(6) . . ?
C18 C22 C21 108.2(5) . . ?
C18 C22 Yb1 72.7(3) . . ?
C21 C22 C010 124.9(6) . . ?
C21 C22 Yb1 74.7(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
C9 Si1 C12 108.0(3) . . ?
C9 Si1 C15 110.5(3) . . ?
C12 Si1 C15 108.4(3) . . ?
C1 Si1 C9 112.0(3) . . ?
C1 Si1 C12 107.0(3) . . ?
C1 Si1 C15 110.8(3) . . ?
C28 Si2 C30 109.9(4) . . ?
C28 Si2 C31 110.1(3) . . ?
C29 Si2 C28 110.4(4) . . ?
C29 Si2 C30 110.8(4) . . ?
C29 Si2 C31 107.4(3) . . ?
C31 Si2 C30 108.1(4) . . ?
Si1 C1 Yb1 116.1(2) . . ?
C2 C1 Si1 124.8(4) . . ?
C2 C1 C4 104.5(4) . . ?
C2 C1 Yb1 72.3(3) . . ?
C4 C1 Si1 130.6(4) . . ?
C4 C1 Yb1 75.4(3) . . ?
C1 C2 H2 123.7 . . ?
C1 C2 Yb1 76.5(3) . . ?
C3 C2 C1 112.6(5) . . ?
C3 C2 H2 123.7 . . ?
C3 C2 Yb1 75.9(3) . . ?
Yb1 C2 H2 115.5 . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(5) . 3_666 ?
C2 C3 Yb1 73.2(3) . . ?
C4 C3 H3 126.6 3_666 . ?
C4 C3 Yb1 76.4(3) 3_666 . ?
Yb1 C3 H3 116.1 . . ?
C1 C4 C4 108.8(6) . 3_666 ?
C1 C4 Yb1 73.3(3) . . ?
C1 C4 Yb1 117.5(3) . 3_666 ?
C3 C4 C1 143.9(5) 3_666 . ?
C3 C4 C4 107.3(6) 3_666 3_666 ?
C3 C4 Yb1 72.7(3) 3_666 3_666 ?
C3 C4 Yb1 117.2(4) 3_666 . ?
C4 C4 Yb1 74.3(4) 3_666 3_666 ?
C4 C4 Yb1 74.3(4) 3_666 . ?
Yb1 C4 Yb1 148.6(2) 3_666 . ?
C18 Yb1 C20 50.58(18) . . ?
C18 Yb1 C21 50.45(18) . . ?
C18 Yb1 C22 30.45(18) . . ?
C18 Yb1 C1 108.91(18) . . ?
C18 Yb1 C3 97.10(18) . . ?
C18 Yb1 C4 127.75(18) . 3_666 ?
C18 Yb1 C4 137.58(17) . . ?
C19 Yb1 C18 31.13(18) . . ?
C19 Yb1 C20 30.84(18) . . ?
C19 Yb1 C21 50.73(18) . . ?
C19 Yb1 C22 50.69(18) . . ?
C19 Yb1 C1 129.96(18) . . ?
C19 Yb1 C3 93.82(18) . . ?
C19 Yb1 C4 117.79(17) . 3_666 ?
C19 Yb1 C4 145.30(18) . . ?
C20 Yb1 C21 30.11(17) . . ?
C20 Yb1 C22 49.84(17) . . ?
C20 Yb1 C1 159.22(17) . . ?
C20 Yb1 C4 164.04(17) . . ?
C20 Yb1 C4 133.80(17) . 3_666 ?
C21 Yb1 C22 30.22(17) . . ?
C21 Yb1 C4 163.30(17) . . ?
C21 Yb1 C4 163.63(16) . 3_666 ?
C22 Yb1 C4 145.57(16) . . ?
C22 Yb1 C4 156.09(17) . 3_666 ?
C1 Yb1 C21 143.15(16) . . ?
C1 Yb1 C22 115.45(17) . . ?
C1 Yb1 C4 52.22(16) . 3_666 ?
C1 Yb1 C4 31.22(15) . . ?
C2 Yb1 C18 87.64(18) . . ?
C2 Yb1 C19 100.62(18) . . ?
C2 Yb1 C20 131.45(17) . . ?
C2 Yb1 C21 136.57(17) . . ?
C2 Yb1 C22 107.41(18) . . ?
C2 Yb1 C1 31.11(16) . . ?
C2 Yb1 C3 30.95(15) . . ?
C2 Yb1 C4 50.56(16) . 3_666 ?
C2 Yb1 C4 50.41(16) . . ?
C3 Yb1 C20 120.13(17) . . ?
C3 Yb1 C21 144.09(17) . . ?
C3 Yb1 C22 125.57(18) . . ?
C3 Yb1 C1 52.42(16) . . ?
C3 Yb1 C4 30.84(16) . 3_666 ?
C3 Yb1 C4 51.48(16) . . ?
C4 Yb1 C4 31.4(2) 3_666 . ?

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
C9 Si1 C1 C2 104.1(5) . . . . ?
C9 Si1 C1 C4 -77.0(6) . . . . ?
C9 Si1 C1 Yb1 -169.9(3) . . . . ?
C10 C9 Si1 C12 -64.2(5) . . . . ?
C10 C9 Si1 C15 54.2(6) . . . . ?
C10 C9 Si1 C1 178.2(5) . . . . ?
C11 C9 Si1 C12 166.8(5) . . . . ?
C11 C9 Si1 C15 -74.8(5) . . . . ?
C11 C9 Si1 C1 49.2(6) . . . . ?
C12 Si1 C1 C2 -14.1(5) . . . . ?
C12 Si1 C1 C4 164.8(5) . . . . ?
C12 Si1 C1 Yb1 71.9(3) . . . . ?
C15 Si1 C1 C2 -132.0(5) . . . . ?
C15 Si1 C1 C4 46.9(6) . . . . ?
C15 Si1 C1 Yb1 -46.1(3) . . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C18 C19 C20 C25 -172.8(6) . . . . ?
C18 C19 C20 Yb1 68.9(4) . . . . ?
C19 C18 C22 C010 168.9(5) . . . . ?
C19 C18 C22 C21 -1.4(7) . . . . ?
C19 C18 C22 Yb1 -68.2(4) . . . . ?
C19 C20 C21 C021 -173.2(6) . . . . ?
C19 C20 C21 C22 -2.1(7) . . . . ?
C19 C20 C21 Yb1 66.1(4) . . . . ?
C20 C21 C22 C010 -168.3(5) . . . . ?
C20 C21 C22 C18 2.2(7) . . . . ?
C20 C21 C22 Yb1 67.7(4) . . . . ?
C021 C21 C22 C010 3.0(10) . . . . ?
C021 C21 C22 C18 173.4(6) . . . . ?
C021 C21 C22 Yb1 -121.1(6) . . . . ?
C22 C18 C19 C20 0.1(6) . . . . ?
C22 C18 C19 C24 -172.3(6) . . . . ?
C22 C18 C19 Yb1 70.0(4) . . . . ?
C23 C18 C19 C20 172.3(5) . . . . ?
C23 C18 C19 C24 -0.1(9) . . . . ?
C23 C18 C19 Yb1 -117.7(6) . . . . ?
C23 C18 C22 C010 -3.0(10) . . . . ?
C23 C18 C22 C21 -173.3(6) . . . . ?
C23 C18 C22 Yb1 119.9(6) . . . . ?
C24 C19 C20 C21 173.3(6) . . . . ?
C24 C19 C20 C25 -0.6(10) . . . . ?
C24 C19 C20 Yb1 -119.0(6) . . . . ?
C25 C20 C21 C021 0.8(10) . . . . ?
C25 C20 C21 C22 171.9(5) . . . . ?
C25 C20 C21 Yb1 -119.9(6) . . . . ?
Si1 C1 C2 C3 178.2(4) . . . . ?
Si1 C1 C2 Yb1 110.0(4) . . . . ?
Si1 C1 C4 C3 1.5(12) . . . 3_666 ?
Si1 C1 C4 C4 -178.5(5) . . . 3_666 ?
Si1 C1 C4 Yb1 -112.1(5) . . . . ?
Si1 C1 C4 Yb1 99.9(5) . . . 3_666 ?
C1 C2 C3 C4 1.1(6) . . . 3_666 ?
C1 C2 C3 Yb1 -68.6(4) . . . . ?
C2 C1 C4 C3 -179.4(8) . . . 3_666 ?
C2 C1 C4 C4 0.6(7) . . . 3_666 ?
C2 C1 C4 Yb1 67.0(3) . . . . ?
C2 C1 C4 Yb1 -81.0(4) . . . 3_666 ?
C4 C1 C2 C3 -1.0(6) . . . . ?
C4 C1 C2 Yb1 -69.2(4) . . . . ?
Yb1 C18 C19 C20 -69.9(4) . . . . ?
Yb1 C18 C19 C24 117.7(6) . . . . ?
Yb1 C18 C22 C010 -122.8(6) . . . . ?
Yb1 C18 C22 C21 66.8(4) . . . . ?
Yb1 C19 C20 C21 -67.7(4) . . . . ?
Yb1 C19 C20 C25 118.3(6) . . . . ?
Yb1 C20 C21 C021 120.7(6) . . . . ?
Yb1 C20 C21 C22 -68.2(4) . . . . ?
Yb1 C21 C22 C010 124.0(6) . . . . ?
Yb1 C21 C22 C18 -65.5(4) . . . . ?
Yb1 C1 C2 C3 68.2(4) . . . . ?
Yb1 C1 C4 C3 113.6(8) . . . 3_666 ?
Yb1 C1 C4 C4 -66.4(5) . . . 3_666 ?
Yb1 C1 C4 Yb1 -148.0(3) . . . 3_666 ?
Yb1 C2 C3 C4 69.7(4) . . . 3_666 ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetramethylsilane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
