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

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

data_euwe25
_database_code_depnum_ccdc_archive 'CCDC 1418361'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-17
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H78 Li6 O6 Si6'
_chemical_formula_sum            'C48 H78 Li6 O6 Si6'
_chemical_formula_weight         961.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H39 Li3 O3 Si3'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2617(8)
_cell_length_b                   11.8325(13)
_cell_length_c                   13.6055(10)
_cell_angle_alpha                108.601(8)
_cell_angle_beta                 104.450(7)
_cell_angle_gamma                104.858(8)
_cell_volume                     1410.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.8480
_cell_measurement_theta_min      1.9510
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.1605
_exptl_crystal_size_mid          0.1184
_exptl_crystal_size_min          0.0755
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   19.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   59.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega  -44.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -77.0000  120.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035808000
_diffrn_orient_matrix_UB_12      0.0192668000
_diffrn_orient_matrix_UB_13      0.0539327000
_diffrn_orient_matrix_UB_21      0.0378133000
_diffrn_orient_matrix_UB_22      0.0647844000
_diffrn_orient_matrix_UB_23      0.0115504000
_diffrn_orient_matrix_UB_31      -0.0666212000
_diffrn_orient_matrix_UB_32      0.0071323000
_diffrn_orient_matrix_UB_33      -0.0208775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6372
_reflns_number_total             8221
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.040
_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)+(0.0406P)²+0.8912P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si 0.30945(5) 0.43698(4) 0.13436(4) 0.01466(10) Uani 1 1 d . . . . .
Si2 Si 0.57443(5) 0.70228(4) 0.27314(4) 0.01324(10) Uani 1 1 d . . . . .
Si3 Si 0.63350(5) 0.44311(4) 0.19589(4) 0.01410(10) Uani 1 1 d . . . . .
O1 O 0.07239(12) 0.28391(11) 0.48463(10) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.65100(13) 0.86358(12) 0.79319(10) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.74616(12) 0.27970(11) 0.60949(10) 0.0205(3) Uani 1 1 d . . . . .
Li1 Li 0.2656(3) 0.3913(3) 0.4935(2) 0.0180(5) Uani 1 1 d . . . . .
Li2 Li 0.5891(3) 0.7046(3) 0.6565(2) 0.0193(6) Uani 1 1 d . . . . .
Li3 Li 0.6492(3) 0.3870(3) 0.5597(2) 0.0184(6) Uani 1 1 d . . . . .
C1 C 0.38593(16) 0.61222(15) 0.16819(13) 0.0158(3) Uani 1 1 d . . . . .
H1A H 0.3227 0.6517 0.1953 0.019 Uiso 1 1 calc R U . . .
H1B H 0.3844 0.6221 0.0999 0.019 Uiso 1 1 calc R U . . .
C2 C 0.69448(16) 0.61820(15) 0.22873(13) 0.0150(3) Uani 1 1 d . . . . .
H2A H 0.7056 0.6296 0.1634 0.018 Uiso 1 1 calc R U . . .
H2B H 0.7892 0.6601 0.2873 0.018 Uiso 1 1 calc R U . . .
C3 C 0.44162(17) 0.36487(16) 0.09410(13) 0.0172(3) Uani 1 1 d . . . . .
H3A H 0.4420 0.3671 0.0235 0.021 Uiso 1 1 calc R U . . .
H3B H 0.4067 0.2755 0.0824 0.021 Uiso 1 1 calc R U . . .
C4 C 0.13036(18) 0.35975(18) 0.01620(14) 0.0243(4) Uani 1 1 d . . . . .
H4A H 0.0622 0.3937 0.0392 0.036 Uiso 1 1 calc R U . . .
H4B H 0.0956 0.2688 -0.0050 0.036 Uiso 1 1 calc R U . . .
H4C H 0.1417 0.3772 -0.0460 0.036 Uiso 1 1 calc R U . . .
C5 C 0.63941(19) 0.86834(16) 0.27964(15) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.6359 0.8640 0.2073 0.034 Uiso 1 1 calc R U . . .
H5B H 0.7371 0.9141 0.3316 0.034 Uiso 1 1 calc R U . . .
H5C H 0.5786 0.9121 0.3034 0.034 Uiso 1 1 calc R U . . .
C6 C 0.75544(19) 0.37375(17) 0.13618(14) 0.0208(3) Uani 1 1 d . . . . .
H6A H 0.7545 0.3885 0.0707 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7221 0.2833 0.1171 0.031 Uiso 1 1 calc R U . . .
H6C H 0.8521 0.4139 0.1901 0.031 Uiso 1 1 calc R U . . .
C7 C 0.27871(16) 0.41354(15) 0.25491(13) 0.0157(3) Uani 1 1 d . . . . .
C8 C 0.25213(17) 0.39829(15) 0.33390(13) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.03657(19) 0.14826(17) 0.43908(16) 0.0259(4) Uani 1 1 d . . . . .
H9A H -0.0411 0.1058 0.4585 0.031 Uiso 1 1 calc R U . . .
H9B H 0.1199 0.1268 0.4655 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0105(2) 0.11097(19) 0.31569(17) 0.0312(4) Uani 1 1 d . . . . .
H10A H -0.0728 0.0214 0.2748 0.037 Uiso 1 1 calc R U . . .
H10B H 0.0722 0.1266 0.2926 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0923(2) 0.1979(2) 0.29863(17) 0.0375(5) Uani 1 1 d . . . . .
H11A H -0.1958 0.1520 0.2713 0.045 Uiso 1 1 calc R U . . .
H11B H -0.0692 0.2313 0.2461 0.045 Uiso 1 1 calc R U . . .
C12 C -0.04074(19) 0.30621(19) 0.41421(16) 0.0253(4) Uani 1 1 d . . . . .
H12A H -0.0034 0.3890 0.4118 0.030 Uiso 1 1 calc R U . . .
H12B H -0.1196 0.3039 0.4417 0.030 Uiso 1 1 calc R U . . .
C13 C 0.58220(16) 0.71425(15) 0.41234(13) 0.0145(3) Uani 1 1 d . . . . .
C14 C 0.59510(16) 0.73114(15) 0.50874(13) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.5468(2) 0.92220(18) 0.80953(17) 0.0326(5) Uani 1 1 d . . . . .
H15A H 0.4721 0.8688 0.8245 0.039 Uiso 1 1 calc R U . . .
H15B H 0.5017 0.9339 0.7437 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6285(2) 1.0500(2) 0.90756(18) 0.0371(5) Uani 1 1 d . . . . .
H16A H 0.5705 1.0704 0.9521 0.044 Uiso 1 1 calc R U . . .
H16B H 0.6586 1.1181 0.8836 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7583(2) 1.0293(2) 0.97167(17) 0.0350(5) Uani 1 1 d . . . . .
H17A H 0.8397 1.1096 1.0165 0.042 Uiso 1 1 calc R U . . .
H17B H 0.7345 0.9877 1.0192 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7894(2) 0.94304(18) 0.87840(16) 0.0288(4) Uani 1 1 d . . . . .
H18A H 0.8501 0.9933 0.8513 0.035 Uiso 1 1 calc R U . . .
H18B H 0.8379 0.8915 0.9037 0.035 Uiso 1 1 calc R U . . .
C19 C 0.64355(17) 0.41645(15) 0.32264(13) 0.0152(3) Uani 1 1 d . . . . .
C20 C 0.65639(16) 0.39497(15) 0.40643(13) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.88950(17) 0.31260(16) 0.68545(15) 0.0203(3) Uani 1 1 d . . . . .
H21A H 0.9094 0.3813 0.7559 0.024 Uiso 1 1 calc R U . . .
H21B H 0.9612 0.3402 0.6547 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8928(2) 0.1915(2) 0.70163(19) 0.0387(5) Uani 1 1 d . . . . .
H22A H 0.9588 0.1598 0.6713 0.046 Uiso 1 1 calc R U . . .
H22B H 0.9228 0.2079 0.7799 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7392(2) 0.0961(2) 0.6393(2) 0.0401(5) Uani 1 1 d . . . . .
H23A H 0.7371 0.0099 0.6044 0.048 Uiso 1 1 calc R U . . .
H23B H 0.6848 0.0973 0.6884 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6810(2) 0.14300(17) 0.55415(17) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.7075 0.1115 0.4898 0.034 Uiso 1 1 calc R U . . .
H24B H 0.5765 0.1150 0.5300 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8718(17) . ?
Si1 C3 1.8799(17) . ?
Si1 C4 1.8772(17) . ?
Si1 C7 1.8357(16) . ?
Si2 C1 1.8734(16) . ?
Si2 C2 1.8679(16) . ?
Si2 C5 1.8712(17) . ?
Si2 C13 1.8332(17) . ?
Si3 C2 1.8678(16) . ?
Si3 C3 1.8810(17) . ?
Si3 C6 1.8729(17) . ?
Si3 C19 1.8327(17) . ?
O1 Li1 2.013(3) . ?
O1 C9 1.430(2) . ?
O1 C12 1.449(2) . ?
O2 Li2 1.992(3) . ?
O2 C15 1.440(2) . ?
O2 C18 1.430(2) . ?
O3 Li3 1.980(3) . ?
O3 C21 1.4402(19) . ?
O3 C24 1.431(2) . ?
Li1 Li2 2.929(4) 2_666 ?
Li1 Li3 2.919(4) 2_666 ?
Li1 C8 2.170(3) . ?
Li1 C13 2.581(3) 2_666 ?
Li1 C14 2.279(3) 2_666 ?
Li1 C19 2.534(3) 2_666 ?
Li1 C20 2.261(3) 2_666 ?
Li2 Li1 2.929(4) 2_666 ?
Li2 Li3 2.971(4) 2_666 ?
Li2 C7 2.545(3) 2_666 ?
Li2 C8 2.273(3) 2_666 ?
Li2 C14 2.144(3) . ?
Li2 C19 2.584(3) 2_666 ?
Li2 C20 2.286(3) 2_666 ?
Li3 Li1 2.919(4) 2_666 ?
Li3 Li2 2.971(4) 2_666 ?
Li3 C7 2.618(3) 2_666 ?
Li3 C8 2.276(3) 2_666 ?
Li3 C13 2.549(3) 2_666 ?
Li3 C14 2.305(3) 2_666 ?
Li3 C20 2.136(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Li2 2.545(3) 2_666 ?
C7 Li3 2.618(3) 2_666 ?
C7 C8 1.228(2) . ?
C8 Li2 2.272(3) 2_666 ?
C8 Li3 2.276(3) 2_666 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 Li1 2.581(3) 2_666 ?
C13 Li3 2.549(3) 2_666 ?
C13 C14 1.229(2) . ?
C14 Li1 2.279(3) 2_666 ?
C14 Li3 2.305(3) 2_666 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.508(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 Li1 2.534(3) 2_666 ?
C19 Li2 2.584(3) 2_666 ?
C19 C20 1.228(2) . ?
C20 Li1 2.261(3) 2_666 ?
C20 Li2 2.286(3) 2_666 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.512(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.497(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
C1 Si1 C3 107.66(7) . . ?
C1 Si1 C4 109.84(8) . . ?
C4 Si1 C3 110.24(8) . . ?
C7 Si1 C1 109.97(7) . . ?
C7 Si1 C3 111.46(7) . . ?
C7 Si1 C4 107.68(8) . . ?
C2 Si2 C1 108.80(7) . . ?
C2 Si2 C5 109.33(8) . . ?
C5 Si2 C1 109.11(8) . . ?
C13 Si2 C1 111.64(7) . . ?
C13 Si2 C2 109.68(7) . . ?
C13 Si2 C5 108.24(8) . . ?
C2 Si3 C3 108.10(7) . . ?
C2 Si3 C6 109.58(8) . . ?
C6 Si3 C3 111.05(8) . . ?
C19 Si3 C2 110.48(7) . . ?
C19 Si3 C3 110.04(7) . . ?
C19 Si3 C6 107.60(7) . . ?
C9 O1 Li1 116.31(13) . . ?
C9 O1 C12 105.73(13) . . ?
C12 O1 Li1 109.03(13) . . ?
C15 O2 Li2 118.27(14) . . ?
C18 O2 Li2 131.64(13) . . ?
C18 O2 C15 109.77(13) . . ?
C21 O3 Li3 131.19(13) . . ?
C24 O3 Li3 120.03(13) . . ?
C24 O3 C21 108.05(12) . . ?
O1 Li1 Li2 122.83(14) . 2_666 ?
O1 Li1 Li3 131.38(14) . 2_666 ?
O1 Li1 C8 110.47(14) . . ?
O1 Li1 C13 97.06(12) . 2_666 ?
O1 Li1 C14 106.47(13) . 2_666 ?
O1 Li1 C19 103.73(12) . 2_666 ?
O1 Li1 C20 117.05(14) . 2_666 ?
Li3 Li1 Li2 81.83(11) 2_666 2_666 ?
C8 Li1 Li2 50.28(9) . 2_666 ?
C8 Li1 Li3 50.54(9) . 2_666 ?
C8 Li1 C13 124.70(13) . 2_666 ?
C8 Li1 C14 96.55(12) . 2_666 ?
C8 Li1 C19 125.71(13) . 2_666 ?
C8 Li1 C20 96.89(12) . 2_666 ?
C13 Li1 Li2 74.43(10) 2_666 2_666 ?
C13 Li1 Li3 131.24(12) 2_666 2_666 ?
C14 Li1 Li2 46.59(9) 2_666 2_666 ?
C14 Li1 Li3 118.85(13) 2_666 2_666 ?
C14 Li1 C13 28.44(6) 2_666 2_666 ?
C14 Li1 C19 112.75(12) 2_666 2_666 ?
C19 Li1 Li2 131.98(13) 2_666 2_666 ?
C19 Li1 Li3 75.19(10) 2_666 2_666 ?
C19 Li1 C13 89.98(10) 2_666 2_666 ?
C20 Li1 Li2 118.39(13) 2_666 2_666 ?
C20 Li1 Li3 46.59(9) 2_666 2_666 ?
C20 Li1 C13 112.12(12) 2_666 2_666 ?
C20 Li1 C14 125.82(14) 2_666 2_666 ?
C20 Li1 C19 28.97(6) 2_666 2_666 ?
O2 Li2 Li1 133.12(15) . 2_666 ?
O2 Li2 Li3 128.66(14) . 2_666 ?
O2 Li2 C7 97.57(12) . 2_666 ?
O2 Li2 C8 112.51(14) . 2_666 ?
O2 Li2 C14 116.10(15) . . ?
O2 Li2 C19 96.18(12) . 2_666 ?
O2 Li2 C20 109.01(14) . 2_666 ?
Li1 Li2 Li3 80.96(11) 2_666 2_666 ?
C7 Li2 Li1 75.68(10) 2_666 2_666 ?
C7 Li2 Li3 131.53(13) 2_666 2_666 ?
C7 Li2 C19 89.59(11) 2_666 2_666 ?
C8 Li2 Li1 47.27(9) 2_666 2_666 ?
C8 Li2 Li3 118.12(13) 2_666 2_666 ?
C8 Li2 C7 28.82(6) 2_666 2_666 ?
C8 Li2 C19 111.21(13) 2_666 2_666 ?
C8 Li2 C20 124.33(14) 2_666 2_666 ?
C14 Li2 Li1 50.56(9) . 2_666 ?
C14 Li2 Li3 50.46(9) . 2_666 ?
C14 Li2 C7 126.19(13) . 2_666 ?
C14 Li2 C8 97.50(12) . 2_666 ?
C14 Li2 C19 124.04(13) . 2_666 ?
C14 Li2 C20 95.88(12) . 2_666 ?
C19 Li2 Li1 129.48(13) 2_666 2_666 ?
C19 Li2 Li3 73.59(10) 2_666 2_666 ?
C20 Li2 Li1 116.58(13) 2_666 2_666 ?
C20 Li2 Li3 45.69(9) 2_666 2_666 ?
C20 Li2 C7 111.98(13) 2_666 2_666 ?
C20 Li2 C19 28.38(6) 2_666 2_666 ?
O3 Li3 Li1 136.08(14) . 2_666 ?
O3 Li3 Li2 125.12(14) . 2_666 ?
O3 Li3 C7 102.85(12) . 2_666 ?
O3 Li3 C8 117.05(14) . 2_666 ?
O3 Li3 C13 93.77(12) . 2_666 ?
O3 Li3 C14 105.65(13) . 2_666 ?
O3 Li3 C20 115.47(15) . . ?
Li1 Li3 Li2 80.39(11) 2_666 2_666 ?
C7 Li3 Li1 74.79(10) 2_666 2_666 ?
C7 Li3 Li2 129.35(12) 2_666 2_666 ?
C8 Li3 Li1 47.41(9) 2_666 2_666 ?
C8 Li3 Li2 117.31(13) 2_666 2_666 ?
C8 Li3 C7 27.95(6) 2_666 2_666 ?
C8 Li3 C13 110.51(12) 2_666 2_666 ?
C8 Li3 C14 123.57(14) 2_666 2_666 ?
C13 Li3 Li1 129.50(12) 2_666 2_666 ?
C13 Li3 Li2 74.13(10) 2_666 2_666 ?
C13 Li3 C7 88.79(10) 2_666 2_666 ?
C14 Li3 Li1 116.26(12) 2_666 2_666 ?
C14 Li3 Li2 45.85(9) 2_666 2_666 ?
C14 Li3 C7 110.82(12) 2_666 2_666 ?
C14 Li3 C13 28.77(6) 2_666 2_666 ?
C20 Li3 Li1 50.27(9) . 2_666 ?
C20 Li3 Li2 49.98(9) . 2_666 ?
C20 Li3 C7 125.05(13) . 2_666 ?
C20 Li3 C8 97.44(12) . 2_666 ?
C20 Li3 C13 124.10(13) . 2_666 ?
C20 Li3 C14 95.56(12) . 2_666 ?
Si1 C1 Si2 116.04(8) . . ?
Si1 C1 H1A 108.3 . . ?
Si1 C1 H1B 108.3 . . ?
Si2 C1 H1A 108.3 . . ?
Si2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
Si2 C2 H2A 108.2 . . ?
Si2 C2 H2B 108.2 . . ?
Si3 C2 Si2 116.51(8) . . ?
Si3 C2 H2A 108.2 . . ?
Si3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
Si1 C3 Si3 116.36(8) . . ?
Si1 C3 H3A 108.2 . . ?
Si1 C3 H3B 108.2 . . ?
Si3 C3 H3A 108.2 . . ?
Si3 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 Li2 119.47(10) . 2_666 ?
Si1 C7 Li3 119.63(10) . 2_666 ?
Li2 C7 Li3 95.77(10) 2_666 2_666 ?
C8 C7 Si1 177.09(14) . . ?
C8 C7 Li2 63.17(12) . 2_666 ?
C8 C7 Li3 60.32(12) . 2_666 ?
Li1 C8 Li2 82.45(12) . 2_666 ?
Li1 C8 Li3 82.05(12) . 2_666 ?
Li2 C8 Li3 114.74(12) 2_666 2_666 ?
C7 C8 Li1 165.15(15) . . ?
C7 C8 Li2 88.01(13) . 2_666 ?
C7 C8 Li3 91.74(13) . 2_666 ?
O1 C9 H9A 111.0 . . ?
O1 C9 H9B 111.0 . . ?
O1 C9 C10 103.74(15) . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C9 C10 C11 102.93(16) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 104.53(16) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
O1 C12 C11 105.56(15) . . ?
O1 C12 H12A 110.6 . . ?
O1 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
Si2 C13 Li1 118.76(9) . 2_666 ?
Si2 C13 Li3 119.38(10) . 2_666 ?
Li3 C13 Li1 96.57(10) 2_666 2_666 ?
C14 C13 Si2 175.27(14) . . ?
C14 C13 Li1 62.03(11) . 2_666 ?
C14 C13 Li3 64.50(12) . 2_666 ?
Li1 C14 Li3 113.31(12) 2_666 2_666 ?
Li2 C14 Li1 82.85(12) . 2_666 ?
Li2 C14 Li3 83.69(12) . 2_666 ?
C13 C14 Li1 89.54(13) . 2_666 ?
C13 C14 Li2 164.26(16) . . ?
C13 C14 Li3 86.73(13) . 2_666 ?
O2 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
O2 C15 C16 106.64(16) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C15 C16 C17 102.67(16) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
C16 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
C18 C17 C16 101.86(16) . . ?
C18 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
O2 C18 C17 105.15(15) . . ?
O2 C18 H18A 110.7 . . ?
O2 C18 H18B 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
Si3 C19 Li1 118.88(10) . 2_666 ?
Si3 C19 Li2 120.12(10) . 2_666 ?
Li1 C19 Li2 95.92(10) 2_666 2_666 ?
C20 C19 Si3 175.98(14) . . ?
C20 C19 Li1 63.09(12) . 2_666 ?
C20 C19 Li2 62.21(12) . 2_666 ?
Li1 C20 Li2 113.43(12) 2_666 2_666 ?
Li3 C20 Li1 83.14(12) . 2_666 ?
Li3 C20 Li2 84.33(12) . 2_666 ?
C19 C20 Li1 87.94(13) . 2_666 ?
C19 C20 Li2 89.40(13) . 2_666 ?
C19 C20 Li3 166.03(15) . . ?
O3 C21 H21A 110.5 . . ?
O3 C21 H21B 110.5 . . ?
O3 C21 C22 106.18(14) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 C21 104.90(15) . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 C22 102.76(17) . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
O3 C24 C23 104.82(15) . . ?
O3 C24 H24A 110.8 . . ?
O3 C24 H24B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?

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
O1 C9 C10 C11 -37.70(18) . . . . ?
O2 C15 C16 C17 -25.0(2) . . . . ?
O3 C21 C22 C23 -5.5(2) . . . . ?
Li1 O1 C9 C10 -78.55(17) . . . . ?
Li1 O1 C12 C11 95.95(17) . . . . ?
Li1 C13 C14 Li2 -60.8(5) 2_666 . . . ?
Li1 C13 C14 Li3 -113.38(12) 2_666 . . 2_666 ?
Li1 C19 C20 Li2 113.47(12) 2_666 . . 2_666 ?
Li1 C19 C20 Li3 50.3(6) 2_666 . . . ?
Li2 O2 C15 C16 -170.83(17) . . . . ?
Li2 O2 C18 C17 -166.90(17) . . . . ?
Li2 C7 C8 Li1 49.9(6) 2_666 . . . ?
Li2 C7 C8 Li3 114.70(12) 2_666 . . 2_666 ?
Li2 C19 C20 Li1 -113.47(12) 2_666 . . 2_666 ?
Li2 C19 C20 Li3 -63.2(6) 2_666 . . . ?
Li3 O3 C21 C22 172.37(17) . . . . ?
Li3 O3 C24 C23 -154.51(16) . . . . ?
Li3 C7 C8 Li1 -64.8(6) 2_666 . . . ?
Li3 C7 C8 Li2 -114.70(12) 2_666 . . 2_666 ?
Li3 C13 C14 Li1 113.38(12) 2_666 . . 2_666 ?
Li3 C13 C14 Li2 52.5(5) 2_666 . . . ?
C1 Si1 C3 Si3 53.36(11) . . . . ?
C1 Si1 C7 Li2 -119.21(11) . . . 2_666 ?
C1 Si1 C7 Li3 -2.20(12) . . . 2_666 ?
C1 Si2 C2 Si3 -51.95(11) . . . . ?
C1 Si2 C13 Li1 117.39(11) . . . 2_666 ?
C1 Si2 C13 Li3 0.08(13) . . . 2_666 ?
C2 Si2 C1 Si1 52.73(11) . . . . ?
C2 Si2 C13 Li1 -3.29(12) . . . 2_666 ?
C2 Si2 C13 Li3 -120.60(11) . . . 2_666 ?
C2 Si3 C3 Si1 -52.66(11) . . . . ?
C2 Si3 C19 Li1 -0.56(12) . . . 2_666 ?
C2 Si3 C19 Li2 116.58(11) . . . 2_666 ?
C3 Si1 C1 Si2 -53.12(11) . . . . ?
C3 Si1 C7 Li2 0.11(13) . . . 2_666 ?
C3 Si1 C7 Li3 117.11(11) . . . 2_666 ?
C3 Si3 C2 Si2 51.66(11) . . . . ?
C3 Si3 C19 Li1 -119.85(11) . . . 2_666 ?
C3 Si3 C19 Li2 -2.71(13) . . . 2_666 ?
C4 Si1 C1 Si2 -173.18(9) . . . . ?
C4 Si1 C3 Si3 173.16(9) . . . . ?
C4 Si1 C7 Li2 121.13(12) . . . 2_666 ?
C4 Si1 C7 Li3 -121.87(11) . . . 2_666 ?
C5 Si2 C1 Si1 171.94(9) . . . . ?
C5 Si2 C2 Si3 -171.03(9) . . . . ?
C5 Si2 C13 Li1 -122.50(11) . . . 2_666 ?
C5 Si2 C13 Li3 120.19(11) . . . 2_666 ?
C6 Si3 C2 Si2 172.82(8) . . . . ?
C6 Si3 C3 Si1 -172.89(9) . . . . ?
C6 Si3 C19 Li1 119.03(11) . . . 2_666 ?
C6 Si3 C19 Li2 -123.83(11) . . . 2_666 ?
C7 Si1 C1 Si2 68.49(10) . . . . ?
C7 Si1 C3 Si3 -67.32(11) . . . . ?
C9 O1 C12 C11 -29.80(19) . . . . ?
C9 C10 C11 C12 19.1(2) . . . . ?
C10 C11 C12 O1 5.5(2) . . . . ?
C12 O1 C9 C10 42.60(17) . . . . ?
C13 Si2 C1 Si1 -68.46(10) . . . . ?
C13 Si2 C2 Si3 70.43(10) . . . . ?
C15 O2 C18 C17 19.9(2) . . . . ?
C15 C16 C17 C18 35.8(2) . . . . ?
C16 C17 C18 O2 -34.6(2) . . . . ?
C18 O2 C15 C16 3.4(2) . . . . ?
C19 Si3 C2 Si2 -68.80(10) . . . . ?
C19 Si3 C3 Si1 68.08(11) . . . . ?
C21 O3 C24 C23 34.2(2) . . . . ?
C21 C22 C23 C24 25.0(2) . . . . ?
C22 C23 C24 O3 -36.2(2) . . . . ?
C24 O3 C21 C22 -17.6(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 5 -3 0.0592 2.0002 5.0000 -3.0002 -0.0726 0.3649 -0.0350
-2 -5 3 0.0592 -2.0002 -5.0000 3.0002 0.0726 -0.3649 0.0350
-5 5 -2 0.0724 -5.0003 5.0002 -1.9995 0.0064 0.1118 0.4105
5 -5 2 0.0724 5.0003 -5.0002 1.9995 -0.0064 -0.1118 -0.4105
-3 2 5 0.0487 -3.0001 1.9997 5.0002 0.3189 0.0739 0.1097
3 -2 -5 0.0487 3.0001 -1.9997 -5.0002 -0.3189 -0.0739 -0.1097
1 -1 5 0.0377 1.0002 -1.0004 4.9998 0.2468 0.0308 -0.1782
-1 1 -5 0.0377 -1.0002 1.0004 -4.9998 -0.2468 -0.0308 0.1782

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound3b
_database_code_depnum_ccdc_archive 'CCDC 1901921'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;



_audit_creation_date             2016-01-05
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H48 Si6'
_chemical_formula_sum            'C36 H48 Si6'
_chemical_formula_weight         649.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H48 Si6'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.69042(8)
_cell_length_b                   32.0784(2)
_cell_length_c                   12.72592(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.9949(9)
_cell_angle_gamma                90
_cell_volume                     3986.98(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66184
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0940
_cell_measurement_theta_min      3.8000
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 18 -3 0.0937
-7 7 3 0.1305
-6 -5 5 0.1367
0 -18 4 0.1074
7 -2 -4 0.1272
-1 -14 -5 0.0418
2 -12 5 0.1012
0 18 4 0.0624
-4 -9 6 0.1197

_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.135
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1776 18.1255 -2.9177 -0.0090 -0.0604 0.9981
-6.5164 7.0883 2.7505 0.1095 0.8393 0.5325
-6.4953 -4.8074 5.1484 0.1294 0.9860 -0.1049
0.1830 -18.2002 3.5719 0.0277 0.2030 -0.9788
6.8837 -1.6311 -4.0928 -0.1257 -0.9603 -0.2490
-0.5263 -13.5684 -5.4403 0.9705 -0.1275 -0.2048
1.8161 -11.8921 4.9925 -0.4256 0.0550 -0.9032
-0.0572 17.8127 3.9354 -0.8548 0.1126 0.5066
-3.9979 -8.9923 6.4961 -0.1413 0.7749 -0.5133

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            90276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.227
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -17.00   1.00    2.50    --  -38.50 -40.00 -67.00   92
  2  ω   -122.00 -35.00   1.00    2.50    --  -38.50-178.00 -30.00   87
  3  ω    -64.00  30.00   1.00    2.50    --  -38.50  57.00   0.00   94
  4  ω     57.00 127.00   1.00    2.50    --   43.45 178.00-120.00   70
  5  ω     22.00 114.00   1.00    2.50    --   43.45  40.00  85.00   92
  6  ω     57.00 127.00   1.00    2.50    --   43.45 178.00 -30.00   70
  7  ω     13.00 115.00   1.00    2.50    --   43.45  77.00 150.00  102
  8  ω     13.00 115.00   1.00    2.50    --   43.45  77.00  90.00  102
  9  ω     13.00 115.00   1.00    2.50    --   43.45  77.00  30.00  102
 10  ω     13.00 115.00   1.00    2.50    --   43.45  77.00 -90.00  102
 11  ω     13.00 115.00   1.00    2.50    --   43.45  77.00 -30.00  102
 12  ω     12.00  46.00   1.00    2.50    --   43.45  81.00 178.37   34
 13  ω     18.00 112.00   1.00    2.50    --   43.45  57.00 -90.00   94
 14  ω     18.00 112.00   1.00    2.50    --   43.45  57.00-150.00   94
 15  ω     82.00 178.00   1.00   10.00    --  111.00  74.00-135.24   96
 16  ω     81.00 178.00   1.00   10.00    --  111.00  76.00 -88.22   97
 17  ω     85.00 178.00   1.00   10.00    --  111.00  62.00   7.19   93
 18  ω     85.00 178.00   1.00   10.00    --  111.00  61.00  30.00   93
 19  ω     82.00 178.00   1.00   10.00    --  111.00  71.00-115.75   96
 20  ω     31.00 109.00   1.00   10.00    --  111.00 -94.00 150.00   78
 21  ω     81.00 162.00   1.00   10.00    --  111.00  77.00-180.00   81
 22  ω     85.00 177.00   1.00   10.00    --  111.00  61.00  60.00   92
 23  ω     43.00 137.00   1.00   10.00    --  111.00 -61.00 -90.00   94
 24  ω     53.00 122.00   1.00   10.00    --  111.00-125.00 -90.00   69
 25  ω     85.00 165.00   1.00   10.00    --  111.00  61.00 150.00   80
 26  ω     86.00 113.00   1.00   10.00    --  111.00  61.00 -51.62   27
 27  ω     83.00 109.00   1.00   10.00    --  111.00  70.00  85.07   26
 28  ω    143.00 169.00   1.00   10.00    --  111.00  77.00 120.00   26
 29  ω     31.00  98.00   1.00   10.00    --  111.00 -94.00 -90.00   67
 30  ω     85.00 111.00   1.00   10.00    --  111.00  61.00 130.44   26
 31  ω     37.00 105.00   1.00   10.00    --  111.00 -94.00  90.00   68
 32  ω     81.00 114.00   1.00   10.00    --  111.00  77.00 150.00   33
 33  ω     81.00 107.00   1.00   10.00    --  111.00  77.00   0.00   26
 34  ω     48.00  75.00   1.00   10.00    --  111.00 -94.00-150.00   27
 35  ω     82.00 157.00   1.00   10.00    --  111.00  71.00 -88.13   75
 36  ω     82.00 109.00   1.00   10.00    --  111.00  72.00-158.11   27
 37  ω     85.00 165.00   1.00   10.00    --  111.00  61.00  90.00   80
 38  ω     81.00 107.00   1.00   10.00    --  111.00  77.00 120.00   26
 39  ω     81.00 134.00   1.00   10.00    --  111.00  77.00-150.00   53
 40  ω     85.00 111.00   1.00   10.00    --  111.00  61.00 -60.00   26
 41  ω     81.00 152.00   1.00   10.00    --  111.00  77.00  30.00   71
 42  ω     85.00 111.00   1.00   10.00    --  111.00  61.00 -30.00   26
 43  ω     81.00 108.00   1.00   10.00    --  111.00  77.00  60.00   27
 44  ω     85.00 132.00   1.00   10.00    --  111.00  61.00-150.00   47
 45  ω     85.00 114.00   1.00   10.00    --  111.00  61.00   0.00   29
 46  ω     85.00 110.00   1.00   10.00    --  111.00  61.00 -90.00   25
 47  ω     81.00 177.00   1.00   10.00    --  111.00  77.00 -60.00   96
 48  ω     83.00 114.00   1.00   10.00    --  111.00  68.00  65.22   31
 49  ω     85.00 169.00   1.00   10.00    --  111.00  61.00-180.00   84
 50  ω    118.00 177.00   1.00   10.00    --  111.00  77.00 -30.00   59
 51  ω     83.00 109.00   1.00   10.00    --  111.00 -94.00 -60.00   26
 52  ω     41.00 122.00   1.00   10.00    --  111.00-125.00  90.00   81
 53  ω     81.00 115.00   1.00   10.00    --  111.00  77.00 -30.00   34
 54  ω     82.00 108.00   1.00   10.00    --  111.00  72.00 -38.21   26
 55  ω     84.00 110.00   1.00   10.00    --  111.00  64.00 103.09   26
 56  ω     82.00 177.00   1.00   10.00    --  111.00  72.00 103.45   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0892916000
_diffrn_orient_matrix_UB_12      -0.0239906000
_diffrn_orient_matrix_UB_13      -0.1099126000
_diffrn_orient_matrix_UB_21      -0.1143668000
_diffrn_orient_matrix_UB_22      -0.0037161000
_diffrn_orient_matrix_UB_23      0.0437640000
_diffrn_orient_matrix_UB_31      -0.0618532000
_diffrn_orient_matrix_UB_32      0.0414369000
_diffrn_orient_matrix_UB_33      -0.0597158000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8240
_reflns_number_total             8336
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0388P)²+1.6290P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
Si1 Si 0.57244(3) 0.37347(2) 0.77131(2) 0.01431(7) Uani 1 1 d . . . . .
Si2 Si 0.49501(3) 0.41734(2) 0.95510(2) 0.01650(7) Uani 1 1 d . . . . .
Si3 Si 0.32822(3) 0.43708(2) 0.69186(2) 0.01566(7) Uani 1 1 d . . . . .
Si4 Si 0.50793(3) 0.24136(2) 0.56957(3) 0.02144(8) Uani 1 1 d . . . . .
Si5 Si 0.38056(3) 0.40118(2) 1.28838(3) 0.02446(8) Uani 1 1 d . . . . .
Si6 Si 0.04559(3) 0.31167(2) 0.57682(3) 0.03001(9) Uani 1 1 d . . . . .
C1 C 0.51672(12) 0.36678(3) 0.89248(9) 0.0184(2) Uani 1 1 d . . . . .
H1A H 0.4291(16) 0.3527(5) 0.8624(13) 0.029(4) Uiso 1 1 d . . . . .
H1B H 0.5820(15) 0.3497(5) 0.9508(13) 0.027(4) Uiso 1 1 d . . . . .
C2 C 0.35486(12) 0.44754(4) 0.84402(9) 0.0207(2) Uani 1 1 d . . . . .
H2A H 0.3697(17) 0.4763(5) 0.8595(14) 0.038(4) Uiso 1 1 d . . . . .
H2B H 0.2741(18) 0.4407(5) 0.8502(14) 0.037(4) Uiso 1 1 d . . . . .
C3 C 0.49416(11) 0.42152(3) 0.68603(9) 0.0163(2) Uani 1 1 d . . . . .
H3A H 0.5557(16) 0.4439(5) 0.7177(13) 0.029(4) Uiso 1 1 d . . . . .
H3B H 0.4809(15) 0.4173(4) 0.6074(14) 0.027(4) Uiso 1 1 d . . . . .
C4 C 0.52154(11) 0.32597(3) 0.68279(9) 0.0187(2) Uani 1 1 d . . . . .
C5 C 0.50750(12) 0.29246(3) 0.63603(9) 0.0219(2) Uani 1 1 d . . . . .
C6 C 0.35536(16) 0.21079(4) 0.55821(14) 0.0356(3) Uani 1 1 d . . . . .
H6A H 0.3576(19) 0.1832(6) 0.5280(16) 0.051(5) Uiso 1 1 d . . . . .
H6B H 0.272(2) 0.2250(6) 0.5103(17) 0.054(5) Uiso 1 1 d . . . . .
H6C H 0.355(2) 0.2086(6) 0.6308(17) 0.054(5) Uiso 1 1 d . . . . .
C7 C 0.50648(15) 0.25179(4) 0.42520(11) 0.0299(3) Uani 1 1 d . . . . .
H7A H 0.4284(19) 0.2687(6) 0.3816(15) 0.044(5) Uiso 1 1 d . . . . .
H7B H 0.5886(19) 0.2680(6) 0.4352(15) 0.045(5) Uiso 1 1 d . . . . .
H7C H 0.5083(17) 0.2254(5) 0.3862(14) 0.040(4) Uiso 1 1 d . . . . .
C8 C 0.66695(17) 0.21411(5) 0.66626(13) 0.0398(3) Uani 1 1 d . . . . .
H8A H 0.671(2) 0.2123(6) 0.7432(18) 0.060(6) Uiso 1 1 d . . . . .
H8B H 0.671(2) 0.1871(7) 0.6387(18) 0.066(6) Uiso 1 1 d . . . . .
H8C H 0.744(2) 0.2290(7) 0.6716(18) 0.065(6) Uiso 1 1 d . . . . .
C9 C 0.76421(11) 0.37434(3) 0.82743(9) 0.0189(2) Uani 1 1 d . . . . .
C10 C 0.83658(12) 0.40542(4) 0.80010(11) 0.0259(2) Uani 1 1 d . . . . .
H10 H 0.7883(17) 0.4284(5) 0.7539(14) 0.036(4) Uiso 1 1 d . . . . .
C11 C 0.97851(13) 0.40378(4) 0.83902(13) 0.0338(3) Uani 1 1 d . . . . .
H11 H 1.024(2) 0.4260(6) 0.8196(16) 0.053(5) Uiso 1 1 d . . . . .
C12 C 1.05099(13) 0.37126(4) 0.90761(13) 0.0364(3) Uani 1 1 d . . . . .
H12 H 1.1472(18) 0.3702(5) 0.9350(14) 0.038(4) Uiso 1 1 d . . . . .
C13 C 0.98138(14) 0.33996(5) 0.93648(14) 0.0412(3) Uani 1 1 d . . . . .
H13 H 1.030(2) 0.3168(6) 0.9841(17) 0.061(6) Uiso 1 1 d . . . . .
C14 C 0.83975(13) 0.34151(4) 0.89660(12) 0.0330(3) Uani 1 1 d . . . . .
H14 H 0.7945(17) 0.3191(5) 0.9160(14) 0.038(4) Uiso 1 1 d . . . . .
C15 C 0.45418(12) 0.40839(3) 1.08068(10) 0.0211(2) Uani 1 1 d . . . . .
C16 C 0.42562(12) 0.40437(4) 1.16271(10) 0.0229(2) Uani 1 1 d . . . . .
C17 C 0.21318(17) 0.37392(6) 1.24335(15) 0.0419(3) Uani 1 1 d . . . . .
H17A H 0.146(2) 0.3874(6) 1.1794(18) 0.055(5) Uiso 1 1 d . . . . .
H17B H 0.187(2) 0.3748(6) 1.3084(18) 0.060(6) Uiso 1 1 d . . . . .
H17C H 0.221(2) 0.3447(6) 1.2207(17) 0.054(5) Uiso 1 1 d . . . . .
C18 C 0.37146(17) 0.45577(4) 1.33446(13) 0.0359(3) Uani 1 1 d . . . . .
H18A H 0.354(2) 0.4560(6) 1.4033(17) 0.055(5) Uiso 1 1 d . . . . .
H18B H 0.298(2) 0.4713(6) 1.2737(17) 0.052(5) Uiso 1 1 d . . . . .
H18C H 0.461(2) 0.4693(6) 1.3543(17) 0.056(5) Uiso 1 1 d . . . . .
C19 C 0.51560(16) 0.37110(4) 1.40368(12) 0.0341(3) Uani 1 1 d . . . . .
H19A H 0.479(2) 0.3617(6) 1.4560(17) 0.055(5) Uiso 1 1 d . . . . .
H19B H 0.599(2) 0.3885(7) 1.4443(18) 0.063(6) Uiso 1 1 d . . . . .
H19C H 0.542(2) 0.3470(6) 1.3714(17) 0.058(5) Uiso 1 1 d . . . . .
C20 C 0.66141(11) 0.44613(3) 1.00797(9) 0.0191(2) Uani 1 1 d . . . . .
C21 C 0.68115(12) 0.48281(3) 0.95730(10) 0.0213(2) Uani 1 1 d . . . . .
H21 H 0.6058(16) 0.4954(5) 0.8946(13) 0.028(4) Uiso 1 1 d . . . . .
C22 C 0.80798(13) 0.50251(4) 0.99803(11) 0.0264(2) Uani 1 1 d . . . . .
H22 H 0.8175(16) 0.5277(5) 0.9624(13) 0.033(4) Uiso 1 1 d . . . . .
C23 C 0.91740(13) 0.48578(4) 1.09049(12) 0.0302(3) Uani 1 1 d . . . . .
H23 H 1.0012(17) 0.4989(5) 1.1170(13) 0.033(4) Uiso 1 1 d . . . . .
C24 C 0.90012(13) 0.44961(4) 1.14251(12) 0.0322(3) Uani 1 1 d . . . . .
H24 H 0.9728(17) 0.4383(5) 1.2071(15) 0.038(4) Uiso 1 1 d . . . . .
C25 C 0.77364(13) 0.42998(4) 1.10148(10) 0.0265(2) Uani 1 1 d . . . . .
H25 H 0.7635(15) 0.4050(5) 1.1393(13) 0.030(4) Uiso 1 1 d . . . . .
C26 C 0.21318(11) 0.39189(4) 0.64075(10) 0.0223(2) Uani 1 1 d . . . . .
C27 C 0.14383(12) 0.36074(4) 0.61375(11) 0.0258(2) Uani 1 1 d . . . . .
C28 C -0.12771(17) 0.32129(6) 0.5731(3) 0.0623(6) Uani 1 1 d . . . . .
H28A H -0.173(3) 0.3397(8) 0.508(2) 0.084(8) Uiso 1 1 d . . . . .
H28B H -0.174(2) 0.2964(8) 0.558(2) 0.082(7) Uiso 1 1 d . . . . .
H28C H -0.119(3) 0.3323(10) 0.647(3) 0.122(12) Uiso 1 1 d . . . . .
C29 C 0.0371(2) 0.29471(6) 0.43425(15) 0.0557(5) Uani 1 1 d . . . . .
H29A H -0.011(2) 0.3147(8) 0.375(2) 0.077(7) Uiso 1 1 d . . . . .
H29B H 0.127(3) 0.2916(8) 0.435(2) 0.080(8) Uiso 1 1 d . . . . .
H29C H -0.005(3) 0.2692(8) 0.415(2) 0.084(8) Uiso 1 1 d . . . . .
C30 C 0.13983(18) 0.27333(5) 0.69045(14) 0.0409(3) Uani 1 1 d . . . . .
H30A H 0.234(2) 0.2707(6) 0.6987(16) 0.053(5) Uiso 1 1 d . . . . .
H30B H 0.136(2) 0.2825(7) 0.7595(19) 0.062(6) Uiso 1 1 d . . . . .
H30C H 0.096(2) 0.2463(7) 0.6735(18) 0.066(6) Uiso 1 1 d . . . . .
C31 C 0.24560(11) 0.48324(3) 0.60040(9) 0.0184(2) Uani 1 1 d . . . . .
C32 C 0.15812(12) 0.47901(4) 0.48414(10) 0.0224(2) Uani 1 1 d . . . . .
H32 H 0.1373(15) 0.4523(5) 0.4515(13) 0.027(4) Uiso 1 1 d . . . . .
C33 C 0.09775(12) 0.51358(4) 0.41686(10) 0.0273(2) Uani 1 1 d . . . . .
H33 H 0.0377(16) 0.5097(5) 0.3377(14) 0.035(4) Uiso 1 1 d . . . . .
C34 C 0.12170(13) 0.55314(4) 0.46486(12) 0.0293(3) Uani 1 1 d . . . . .
H34 H 0.0772(16) 0.5767(5) 0.4187(14) 0.034(4) Uiso 1 1 d . . . . .
C35 C 0.20549(14) 0.55801(4) 0.58021(12) 0.0302(3) Uani 1 1 d . . . . .
H35 H 0.2233(18) 0.5854(5) 0.6147(15) 0.042(5) Uiso 1 1 d . . . . .
C36 C 0.26760(12) 0.52344(4) 0.64716(11) 0.0249(2) Uani 1 1 d . . . . .
H36 H 0.3263(15) 0.5276(5) 0.7292(13) 0.028(4) Uiso 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
Si1 C1 1.8776(11) . ?
Si1 C3 1.8750(11) . ?
Si1 C4 1.8407(11) . ?
Si1 C9 1.8769(11) . ?
Si2 C1 1.8628(11) . ?
Si2 C2 1.8599(12) . ?
Si2 C15 1.8423(11) . ?
Si2 C20 1.8700(11) . ?
Si3 C2 1.8694(11) . ?
Si3 C3 1.8732(11) . ?
Si3 C26 1.8403(12) . ?
Si3 C31 1.8683(11) . ?
Si4 C5 1.8455(12) . ?
Si4 C6 1.8577(14) . ?
Si4 C7 1.8614(13) . ?
Si4 C8 1.8619(15) . ?
Si5 C16 1.8511(12) . ?
Si5 C17 1.8604(16) . ?
Si5 C18 1.8618(14) . ?
Si5 C19 1.8562(14) . ?
Si6 C27 1.8440(13) . ?
Si6 C28 1.8596(19) . ?
Si6 C29 1.861(2) . ?
Si6 C30 1.8530(15) . ?
C1 H1A 0.967(16) . ?
C1 H1B 0.956(15) . ?
C2 H2A 0.942(17) . ?
C2 H2B 0.925(18) . ?
C3 H3A 0.946(16) . ?
C3 H3B 0.962(16) . ?
C4 C5 1.2081(16) . ?
C6 H6A 0.970(19) . ?
C6 H6B 0.96(2) . ?
C6 H6C 0.93(2) . ?
C7 H7A 0.960(18) . ?
C7 H7B 0.983(19) . ?
C7 H7C 0.985(17) . ?
C8 H8A 0.96(2) . ?
C8 H8B 0.94(2) . ?
C8 H8C 0.93(2) . ?
C9 C10 1.3900(16) . ?
C9 C14 1.3992(16) . ?
C10 H10 0.954(17) . ?
C10 C11 1.3925(17) . ?
C11 H11 0.95(2) . ?
C11 C12 1.3785(19) . ?
C12 H12 0.943(17) . ?
C12 C13 1.385(2) . ?
C13 H13 0.97(2) . ?
C13 C14 1.3884(19) . ?
C14 H14 0.953(17) . ?
C15 C16 1.2078(17) . ?
C17 H17A 0.95(2) . ?
C17 H17B 0.98(2) . ?
C17 H17C 0.99(2) . ?
C18 H18A 0.97(2) . ?
C18 H18B 0.98(2) . ?
C18 H18C 0.98(2) . ?
C19 H19A 0.95(2) . ?
C19 H19B 1.00(2) . ?
C19 H19C 0.97(2) . ?
C20 C21 1.3983(15) . ?
C20 C25 1.4011(16) . ?
C21 H21 0.962(16) . ?
C21 C22 1.3910(17) . ?
C22 H22 0.952(16) . ?
C22 C23 1.3862(19) . ?
C23 H23 0.920(16) . ?
C23 C24 1.385(2) . ?
C24 H24 0.945(17) . ?
C24 C25 1.3869(18) . ?
C25 H25 0.964(16) . ?
C26 C27 1.2080(17) . ?
C28 H28A 0.97(3) . ?
C28 H28B 0.92(3) . ?
C28 H28C 0.97(3) . ?
C29 H29A 0.96(2) . ?
C29 H29B 0.96(3) . ?
C29 H29C 0.92(3) . ?
C30 H30A 0.97(2) . ?
C30 H30B 0.94(2) . ?
C30 H30C 0.97(2) . ?
C31 C32 1.3989(16) . ?
C31 C36 1.3995(16) . ?
C32 H32 0.937(15) . ?
C32 C33 1.3891(17) . ?
C33 H33 0.957(16) . ?
C33 C34 1.3863(19) . ?
C34 H34 0.957(16) . ?
C34 C35 1.3828(19) . ?
C35 H35 0.965(18) . ?
C35 C36 1.3916(17) . ?
C36 H36 0.984(15) . ?

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
C3 Si1 C1 110.70(5) . . ?
C3 Si1 C9 111.67(5) . . ?
C4 Si1 C1 107.12(5) . . ?
C4 Si1 C3 112.02(5) . . ?
C4 Si1 C9 104.51(5) . . ?
C9 Si1 C1 110.57(5) . . ?
C1 Si2 C20 108.56(5) . . ?
C2 Si2 C1 109.29(5) . . ?
C2 Si2 C20 111.75(5) . . ?
C15 Si2 C1 110.50(5) . . ?
C15 Si2 C2 109.79(5) . . ?
C15 Si2 C20 106.93(5) . . ?
C2 Si3 C3 109.94(5) . . ?
C26 Si3 C2 107.81(5) . . ?
C26 Si3 C3 106.48(5) . . ?
C26 Si3 C31 108.99(5) . . ?
C31 Si3 C2 109.72(5) . . ?
C31 Si3 C3 113.70(5) . . ?
C5 Si4 C6 109.80(6) . . ?
C5 Si4 C7 106.99(5) . . ?
C5 Si4 C8 106.61(6) . . ?
C6 Si4 C7 111.31(7) . . ?
C6 Si4 C8 109.90(8) . . ?
C7 Si4 C8 112.06(7) . . ?
C16 Si5 C17 108.39(7) . . ?
C16 Si5 C18 106.59(6) . . ?
C16 Si5 C19 108.64(6) . . ?
C17 Si5 C18 111.85(8) . . ?
C19 Si5 C17 109.91(8) . . ?
C19 Si5 C18 111.31(7) . . ?
C27 Si6 C28 108.85(7) . . ?
C27 Si6 C29 107.16(8) . . ?
C27 Si6 C30 107.17(7) . . ?
C28 Si6 C29 111.75(12) . . ?
C30 Si6 C28 110.49(10) . . ?
C30 Si6 C29 111.24(8) . . ?
Si1 C1 H1A 107.9(9) . . ?
Si1 C1 H1B 109.1(9) . . ?
Si2 C1 Si1 112.84(5) . . ?
Si2 C1 H1A 107.9(9) . . ?
Si2 C1 H1B 110.1(9) . . ?
H1A C1 H1B 108.9(12) . . ?
Si2 C2 Si3 115.48(6) . . ?
Si2 C2 H2A 109.6(10) . . ?
Si2 C2 H2B 107.7(10) . . ?
Si3 C2 H2A 109.5(10) . . ?
Si3 C2 H2B 107.0(10) . . ?
H2A C2 H2B 107.3(14) . . ?
Si1 C3 H3A 107.9(9) . . ?
Si1 C3 H3B 109.2(9) . . ?
Si3 C3 Si1 113.77(5) . . ?
Si3 C3 H3A 106.7(9) . . ?
Si3 C3 H3B 109.7(9) . . ?
H3A C3 H3B 109.4(13) . . ?
C5 C4 Si1 169.93(10) . . ?
C4 C5 Si4 173.28(10) . . ?
Si4 C6 H6A 110.5(11) . . ?
Si4 C6 H6B 110.7(12) . . ?
Si4 C6 H6C 108.9(12) . . ?
H6A C6 H6B 110.3(16) . . ?
H6A C6 H6C 109.6(16) . . ?
H6B C6 H6C 106.8(16) . . ?
Si4 C7 H7A 109.1(10) . . ?
Si4 C7 H7B 108.6(10) . . ?
Si4 C7 H7C 110.4(10) . . ?
H7A C7 H7B 107.2(14) . . ?
H7A C7 H7C 112.7(14) . . ?
H7B C7 H7C 108.7(14) . . ?
Si4 C8 H8A 110.8(12) . . ?
Si4 C8 H8B 110.5(13) . . ?
Si4 C8 H8C 110.6(13) . . ?
H8A C8 H8B 109.3(18) . . ?
H8A C8 H8C 106.4(17) . . ?
H8B C8 H8C 109.1(18) . . ?
C10 C9 Si1 123.26(9) . . ?
C10 C9 C14 117.36(11) . . ?
C14 C9 Si1 119.33(9) . . ?
C9 C10 H10 119.5(10) . . ?
C9 C10 C11 121.38(11) . . ?
C11 C10 H10 119.2(10) . . ?
C10 C11 H11 118.5(12) . . ?
C12 C11 C10 120.29(12) . . ?
C12 C11 H11 121.2(12) . . ?
C11 C12 H12 120.7(10) . . ?
C11 C12 C13 119.49(12) . . ?
C13 C12 H12 119.8(10) . . ?
C12 C13 H13 120.9(12) . . ?
C12 C13 C14 120.03(13) . . ?
C14 C13 H13 119.1(12) . . ?
C9 C14 H14 120.4(10) . . ?
C13 C14 C9 121.45(12) . . ?
C13 C14 H14 118.1(10) . . ?
C16 C15 Si2 177.06(10) . . ?
C15 C16 Si5 177.02(10) . . ?
Si5 C17 H17A 110.6(12) . . ?
Si5 C17 H17B 107.4(12) . . ?
Si5 C17 H17C 110.7(11) . . ?
H17A C17 H17B 109.5(16) . . ?
H17A C17 H17C 107.9(16) . . ?
H17B C17 H17C 110.8(16) . . ?
Si5 C18 H18A 110.4(12) . . ?
Si5 C18 H18B 110.8(11) . . ?
Si5 C18 H18C 108.9(12) . . ?
H18A C18 H18B 109.0(16) . . ?
H18A C18 H18C 106.7(16) . . ?
H18B C18 H18C 111.0(16) . . ?
Si5 C19 H19A 108.1(12) . . ?
Si5 C19 H19B 111.2(12) . . ?
Si5 C19 H19C 110.2(12) . . ?
H19A C19 H19B 110.3(17) . . ?
H19A C19 H19C 108.4(17) . . ?
H19B C19 H19C 108.6(17) . . ?
C21 C20 Si2 123.34(9) . . ?
C21 C20 C25 117.72(11) . . ?
C25 C20 Si2 118.92(9) . . ?
C20 C21 H21 120.2(9) . . ?
C22 C21 C20 121.16(11) . . ?
C22 C21 H21 118.6(9) . . ?
C21 C22 H22 119.0(10) . . ?
C23 C22 C21 119.91(12) . . ?
C23 C22 H22 121.1(10) . . ?
C22 C23 H23 119.6(10) . . ?
C24 C23 C22 119.97(12) . . ?
C24 C23 H23 120.4(10) . . ?
C23 C24 H24 121.0(10) . . ?
C23 C24 C25 119.98(12) . . ?
C25 C24 H24 119.0(10) . . ?
C20 C25 H25 120.0(9) . . ?
C24 C25 C20 121.25(12) . . ?
C24 C25 H25 118.7(9) . . ?
C27 C26 Si3 175.48(11) . . ?
C26 C27 Si6 177.16(11) . . ?
Si6 C28 H28A 105.5(15) . . ?
Si6 C28 H28B 108.0(15) . . ?
Si6 C28 H28C 109.2(19) . . ?
H28A C28 H28B 108(2) . . ?
H28A C28 H28C 115(2) . . ?
H28B C28 H28C 111(2) . . ?
Si6 C29 H29A 111.6(14) . . ?
Si6 C29 H29B 111.8(15) . . ?
Si6 C29 H29C 109.9(16) . . ?
H29A C29 H29B 107(2) . . ?
H29A C29 H29C 109.8(19) . . ?
H29B C29 H29C 107(2) . . ?
Si6 C30 H30A 110.6(11) . . ?
Si6 C30 H30B 107.8(13) . . ?
Si6 C30 H30C 111.1(13) . . ?
H30A C30 H30B 111.0(17) . . ?
H30A C30 H30C 109.6(17) . . ?
H30B C30 H30C 106.7(18) . . ?
C32 C31 Si3 121.70(8) . . ?
C32 C31 C36 117.61(10) . . ?
C36 C31 Si3 120.68(8) . . ?
C31 C32 H32 119.6(9) . . ?
C33 C32 C31 121.18(11) . . ?
C33 C32 H32 119.2(9) . . ?
C32 C33 H33 119.3(10) . . ?
C34 C33 C32 120.19(11) . . ?
C34 C33 H33 120.4(10) . . ?
C33 C34 H34 119.7(10) . . ?
C35 C34 C33 119.67(11) . . ?
C35 C34 H34 120.5(10) . . ?
C34 C35 H35 120.6(10) . . ?
C34 C35 C36 120.12(12) . . ?
C36 C35 H35 119.3(10) . . ?
C31 C36 H36 120.0(9) . . ?
C35 C36 C31 121.21(11) . . ?
C35 C36 H36 118.8(9) . . ?

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
Si1 C9 C10 C11 -176.77(10) . . . . ?
Si1 C9 C14 C13 177.49(12) . . . . ?
Si2 C20 C21 C22 -178.34(8) . . . . ?
Si2 C20 C25 C24 178.60(10) . . . . ?
Si3 C31 C32 C33 -179.71(9) . . . . ?
Si3 C31 C36 C35 -179.31(9) . . . . ?
C1 Si1 C3 Si3 -26.47(7) . . . . ?
C1 Si1 C4 C5 -88.5(6) . . . . ?
C1 Si1 C9 C10 -128.70(10) . . . . ?
C1 Si1 C9 C14 53.96(11) . . . . ?
C1 Si2 C2 Si3 -28.55(8) . . . . ?
C1 Si2 C20 C21 111.64(9) . . . . ?
C1 Si2 C20 C25 -66.93(10) . . . . ?
C2 Si2 C1 Si1 63.70(7) . . . . ?
C2 Si2 C20 C21 -8.97(10) . . . . ?
C2 Si2 C20 C25 172.47(9) . . . . ?
C2 Si3 C3 Si1 59.73(7) . . . . ?
C2 Si3 C31 C32 -149.55(9) . . . . ?
C2 Si3 C31 C36 29.26(11) . . . . ?
C3 Si1 C1 Si2 -34.65(7) . . . . ?
C3 Si1 C4 C5 150.0(5) . . . . ?
C3 Si1 C9 C10 -4.96(11) . . . . ?
C3 Si1 C9 C14 177.70(10) . . . . ?
C3 Si3 C2 Si2 -29.51(8) . . . . ?
C3 Si3 C31 C32 86.88(10) . . . . ?
C3 Si3 C31 C36 -94.31(10) . . . . ?
C4 Si1 C1 Si2 -157.05(6) . . . . ?
C4 Si1 C3 Si3 93.02(6) . . . . ?
C4 Si1 C9 C10 116.35(10) . . . . ?
C4 Si1 C9 C14 -60.99(11) . . . . ?
C9 Si1 C1 Si2 89.65(7) . . . . ?
C9 Si1 C3 Si3 -150.14(5) . . . . ?
C9 Si1 C4 C5 28.9(6) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C10 C9 C14 C13 0.0(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C9 -0.2(2) . . . . ?
C14 C9 C10 C11 0.62(19) . . . . ?
C15 Si2 C1 Si1 -175.38(6) . . . . ?
C15 Si2 C2 Si3 -149.90(6) . . . . ?
C15 Si2 C20 C21 -129.14(9) . . . . ?
C15 Si2 C20 C25 52.30(10) . . . . ?
C20 Si2 C1 Si1 -58.42(7) . . . . ?
C20 Si2 C2 Si3 91.63(7) . . . . ?
C20 C21 C22 C23 -0.06(17) . . . . ?
C21 C20 C25 C24 -0.05(17) . . . . ?
C21 C22 C23 C24 -0.32(18) . . . . ?
C22 C23 C24 C25 0.51(19) . . . . ?
C23 C24 C25 C20 -0.33(19) . . . . ?
C25 C20 C21 C22 0.24(16) . . . . ?
C26 Si3 C2 Si2 86.18(7) . . . . ?
C26 Si3 C3 Si1 -56.79(7) . . . . ?
C26 Si3 C31 C32 -31.72(10) . . . . ?
C26 Si3 C31 C36 147.10(9) . . . . ?
C31 Si3 C2 Si2 -155.26(6) . . . . ?
C31 Si3 C3 Si1 -176.82(5) . . . . ?
C31 C32 C33 C34 -1.09(18) . . . . ?
C32 C31 C36 C35 -0.45(17) . . . . ?
C32 C33 C34 C35 -0.31(19) . . . . ?
C33 C34 C35 C36 1.29(19) . . . . ?
C34 C35 C36 C31 -0.90(19) . . . . ?
C36 C31 C32 C33 1.45(17) . . . . ?

_olex2_date_sample_data_collection 2016-01-04
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound2bx6THF
_database_code_depnum_ccdc_archive 'CCDC 1901920'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;




_audit_creation_date             2016-01-18
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C78 H90 Li6 O6 Si6'
_chemical_formula_sum            'C78 H90 Li6 O6 Si6'
_chemical_formula_weight         1333.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H90 Li6 O6 Si6'
_chemical_oxdiff_usercomment     ' '
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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.1176(2)
_cell_length_b                   12.1176(2)
_cell_length_c                   44.8866(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5708.0(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    33536
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.2260
_cell_measurement_theta_min      4.3050
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -4 0.0510
5 0 4 0.0510
-1 2 5 0.0603
1 -2 -5 0.0603
0 0 1 0.0649
0 0 -1 0.0649
-1 -4 5 0.0800
1 4 -5 0.0800
-2 5 -5 0.0807
2 -5 5 0.0807

_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9935 -0.0048 -4.0333 -0.4991 -0.1420 0.5365
4.9935 0.0048 4.0333 0.4991 0.1420 -0.5365
-1.0031 2.0010 4.9951 -0.1936 -0.0401 -0.2346
1.0031 -2.0010 -4.9951 0.1936 0.0401 0.2346
-0.0006 0.0003 0.9997 -0.0157 0.0256 -0.0166
0.0006 -0.0003 -0.9997 0.0157 -0.0256 0.0166
-1.0011 -3.9997 4.9848 -0.1852 0.4409 0.5029
1.0011 3.9997 -4.9848 0.1852 -0.4409 -0.5029
-1.9969 4.9977 -5.0038 -0.1533 -0.5448 -0.3437
1.9969 -4.9977 5.0038 0.1533 0.5448 0.3437

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            63931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.957
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  35.00   1.00    4.86    --  -38.50  83.00-178.00  101
  2  ω     -5.00  73.00   1.00    4.86    --   43.45 -83.00  61.00   78
  3  ω     37.00 142.00   1.00   15.00    --  111.00 -83.00  61.00  105
  4  ω    113.00 138.00   1.00   15.00    --  111.00  83.00-178.00   25
  5  ω   -107.00  -8.00   1.00    4.86    --  -38.50 -19.00 150.00   99
  6  ω    -64.00  28.00   1.00    4.86    --  -38.50  57.00 -30.00   92
  7  ω     13.00 114.00   1.00    4.86    --   43.45  77.00 -60.00  101
  8  ω     18.00  73.00   1.00    4.86    --   43.45  77.00-180.00   55
  9  ω     49.00  82.00   1.00    4.86    --   43.45-125.00 -30.00   33
 10  ω     13.00 113.00   1.00    4.86    --   43.45  77.00  60.00  100
 11  ω     14.00  68.00   1.00    4.86    --   43.45  77.00-120.00   54
 12  ω     19.00  76.00   1.00    4.86    --   43.45  57.00   0.00   57
 13  ω     76.00 102.00   1.00    4.86    --   43.45  77.00-180.00   26
 14  ω     15.00  87.00   1.00    4.86    --   43.45  77.00   0.00   72
 15  ω     24.00 113.00   1.00    4.86    --   43.45  38.00 -90.00   89
 16  ω     18.00  83.00   1.00    4.86    --   43.45  77.00 120.00   65
 17  ω     81.00 178.00   1.00   15.00    --  111.00  77.00  60.00   97
 18  ω     85.00 111.00   1.00   15.00    --  111.00  61.00-120.00   26
 19  ω     81.00 107.00   1.00   15.00    --  111.00  77.00   0.00   26
 20  ω     83.00 108.00   1.00   15.00    --  111.00  68.00 121.28   25
 21  ω     53.00 137.00   1.00   15.00    --  111.00 -61.00 -90.00   84
 22  ω     85.00 110.00   1.00   15.00    --  111.00  61.00  90.00   25
 23  ω     82.00 108.00   1.00   15.00    --  111.00  72.00 -97.74   26
 24  ω     85.00 112.00   1.00   15.00    --  111.00  61.00  60.00   27
 25  ω     83.00 108.00   1.00   15.00    --  111.00  68.00  -7.92   25
 26  ω     81.00 174.00   1.00   15.00    --  111.00  77.00  90.00   93
 27  ω     81.00 106.00   1.00   15.00    --  111.00  77.00-167.89   25
 28  ω     81.00 177.00   1.00   15.00    --  111.00  77.00 120.00   96
 29  ω     81.00 112.00   1.00   15.00    --  111.00  77.00 -90.00   31
 30  ω    119.00 163.00   1.00   15.00    --  111.00  77.00 -90.00   44
 31  ω     85.00 177.00   1.00   15.00    --  111.00  61.00 -30.00   92
 32  ω     81.00 107.00   1.00   15.00    --  111.00  77.00  30.00   26
 33  ω     85.00 111.00   1.00   15.00    --  111.00  61.00 120.00   26
 34  ω     81.00 106.00   1.00   15.00    --  111.00  77.00 -30.00   25
 35  ω     84.00 110.00   1.00   15.00    --  111.00  63.00-109.00   26
 36  ω     81.00 176.00   1.00   15.00    --  111.00  77.00 -60.00   95
 37  ω     82.00 108.00   1.00   15.00    --  111.00  73.00 143.47   26
 38  ω     85.00 157.00   1.00   15.00    --  111.00  59.00 -58.91   72
 39  ω     81.00 107.00   1.00   15.00    --  111.00  77.00-180.00   26
 40  ω     84.00 122.00   1.00   15.00    --  111.00-125.00  60.00   38
 41  ω     49.00 122.00   1.00   15.00    --  111.00-125.00-120.00   73
 42  ω     82.00 108.00   1.00   15.00    --  111.00  73.00 -66.00   26
 43  ω     83.00 108.00   1.00   15.00    --  111.00  69.00 -30.71   25
 44  ω     82.00 178.00   1.00   15.00    --  111.00  77.00-120.00   96
 45  ω     85.00 177.00   1.00   15.00    --  111.00  61.00-180.00   92
 46  ω     85.00 110.00   1.00   15.00    --  111.00  61.00 -90.00   25
 47  ω     85.00 111.00   1.00   15.00    --  111.00  60.00  72.30   26
 48  ω     85.00 112.00   1.00   15.00    --  111.00  61.00 150.00   27
 49  ω     81.00 166.00   1.00   15.00    --  111.00  77.00 150.00   85
 50  ω    113.00 178.00   1.00   15.00    --  111.00  77.00-150.00   65
 51  ω    127.00 166.00   1.00   15.00    --  111.00  58.00  14.84   39
 52  ω     86.00 121.00   1.00   15.00    --  111.00  58.00  14.84   35
 53  ω     41.00 121.00   1.00   15.00    --  111.00-125.00 -90.00   80
 54  ω     88.00 113.00   1.00   15.00    --  111.00  46.00-125.77   25
 55  ω     84.00 137.00   1.00   15.00    --  111.00 -61.00  30.00   53
 56  ω     88.00 160.00   1.00   15.00    --  111.00  48.00  43.54   72
 57  ω     81.00 106.00   1.00   15.00    --  111.00  77.00-150.00   25
 58  ω     86.00 111.00   1.00   15.00    --  111.00  58.00  38.49   25
 59  ω     31.00 108.00   1.00   15.00    --  111.00 -94.00 -90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1125744000
_diffrn_orient_matrix_UB_12      -0.0013333000
_diffrn_orient_matrix_UB_13      -0.0156193000
_diffrn_orient_matrix_UB_21      0.0077930000
_diffrn_orient_matrix_UB_22      -0.0802060000
_diffrn_orient_matrix_UB_23      0.0256640000
_diffrn_orient_matrix_UB_31      -0.0939094000
_diffrn_orient_matrix_UB_32      -0.1228988000
_diffrn_orient_matrix_UB_33      -0.0165922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3872
_reflns_number_total             4146
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.078
_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)+(0.0601P)²+1.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          
;
 Refined as a 2-component twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si 0.51442(3) 0.33123(4) 0.23903(2) 0.03579(15) Uani 1 1 d . . . . .
Li1 Li 0.4868(2) 0.3344(2) 0.35425(5) 0.0428(5) Uani 1 1 d . . . . .
C1 C 0.52200(13) 0.18646(13) 0.22770(3) 0.0409(3) Uani 1 1 d . . . . .
H1A H 0.4487 0.1122 0.2361 0.049 Uiso 1 1 calc R U . . .
H1B H 0.5145 0.1788 0.2062 0.049 Uiso 1 1 calc R U . . .
C2 C 0.37586(14) 0.32990(15) 0.21936(3) 0.0409(3) Uani 1 1 d . . . . .
C3 C 0.37057(15) 0.44088(17) 0.21586(4) 0.0535(4) Uani 1 1 d . . . . .
H3 H 0.4374 0.5174 0.2229 0.064 Uiso 1 1 calc R U . . .
C4 C 0.26743(18) 0.4405(2) 0.20199(5) 0.0647(5) Uani 1 1 d . . . . .
H4 H 0.2663 0.5163 0.1999 0.078 Uiso 1 1 calc R U . . .
C5 C 0.16793(18) 0.3294(2) 0.19139(4) 0.0656(5) Uani 1 1 d . . . . .
H5 H 0.0983 0.3288 0.1825 0.079 Uiso 1 1 calc R U . . .
C6 C 0.17216(18) 0.2197(2) 0.19399(5) 0.0696(5) Uani 1 1 d . . . . .
H6 H 0.1055 0.1440 0.1865 0.084 Uiso 1 1 calc R U . . .
C7 C 0.27496(17) 0.21940(18) 0.20769(4) 0.0572(4) Uani 1 1 d . . . . .
H7 H 0.2761 0.1434 0.2091 0.069 Uiso 1 1 calc R U . . .
C8 C 0.49170(13) 0.33238(13) 0.27935(3) 0.0370(3) Uani 1 1 d . . . . .
C9 C 0.47634(13) 0.33401(14) 0.30614(3) 0.0398(3) Uani 1 1 d . . . . .
O1 O 0.3457(5) 0.3307(4) 0.37488(12) 0.0530(8) Uani 0.811(6) 1 d D . P A 1
C10 C 0.3313(3) 0.4427(3) 0.37744(9) 0.0730(8) Uani 0.811(6) 1 d D . P A 1
H10A H 0.3456 0.4854 0.3584 0.088 Uiso 0.811(6) 1 calc R U P A 1
H10B H 0.3910 0.5024 0.3919 0.088 Uiso 0.811(6) 1 calc R U P A 1
C11 C 0.1965(5) 0.3921(6) 0.38765(11) 0.1141(16) Uani 0.811(6) 1 d D . P A 1
H11A H 0.1937 0.4001 0.4091 0.137 Uiso 0.811(6) 1 calc R U P A 1
H11B H 0.1604 0.4392 0.3784 0.137 Uiso 0.811(6) 1 calc R U P A 1
C12 C 0.1251(4) 0.2582(6) 0.37890(13) 0.1155(18) Uani 0.811(6) 1 d D . P A 1
H12A H 0.0684 0.2463 0.3624 0.139 Uiso 0.811(6) 1 calc R U P A 1
H12B H 0.0748 0.2056 0.3955 0.139 Uiso 0.811(6) 1 calc R U P A 1
C13 C 0.2218(5) 0.2249(6) 0.36998(17) 0.0942(15) Uani 0.811(6) 1 d D . P A 1
H13A H 0.2110 0.1525 0.3815 0.113 Uiso 0.811(6) 1 calc R U P A 1
H13B H 0.2114 0.2016 0.3491 0.113 Uiso 0.811(6) 1 calc R U P A 1
O1B O 0.331(2) 0.3451(19) 0.3691(5) 0.055(4) Uani 0.189(6) 1 d D . P A 2
C10B C 0.3402(15) 0.4319(15) 0.3921(4) 0.0730(8) Uani 0.189(6) 1 d D . P A 2
H10C H 0.3122 0.3914 0.4114 0.088 Uiso 0.189(6) 1 calc R U P A 2
H10D H 0.4243 0.5067 0.3936 0.088 Uiso 0.189(6) 1 calc R U P A 2
C11B C 0.2501(18) 0.456(2) 0.3780(5) 0.1141(16) Uani 0.189(6) 1 d D . P A 2
H11C H 0.2794 0.4989 0.3589 0.137 Uiso 0.189(6) 1 calc R U P A 2
H11D H 0.2228 0.5035 0.3906 0.137 Uiso 0.189(6) 1 calc R U P A 2
C12B C 0.1533(19) 0.322(2) 0.3751(7) 0.1155(18) Uani 0.189(6) 1 d D . P A 2
H12C H 0.1106 0.3085 0.3560 0.139 Uiso 0.189(6) 1 calc R U P A 2
H12D H 0.0901 0.2993 0.3907 0.139 Uiso 0.189(6) 1 calc R U P A 2
C13B C 0.211(3) 0.238(3) 0.3772(9) 0.0942(15) Uani 0.189(6) 1 d D . P A 2
H13C H 0.2093 0.2064 0.3971 0.113 Uiso 0.189(6) 1 calc R U P A 2
H13D H 0.1777 0.1696 0.3627 0.113 Uiso 0.189(6) 1 calc R U P A 2


_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
Si1 C1 1.8691(15) 3_665 ?
Si1 C1 1.8724(15) . ?
Si1 C2 1.8898(14) . ?
Si1 C8 1.8316(14) . ?
Li1 Li1 2.882(4) 17 ?
Li1 Li1 2.882(4) 18_545 ?
Li1 C8 2.629(3) 18_545 ?
Li1 C8 2.599(3) 17 ?
Li1 C9 2.265(3) 17 ?
Li1 C9 2.163(3) . ?
Li1 C9 2.273(3) 18_545 ?
Li1 O1 1.925(6) . ?
Li1 O1B 2.07(2) . ?
C1 Si1 1.8691(14) 2_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(2) . ?
C2 C7 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(2) . ?
C7 H7 0.9300 . ?
C8 Li1 2.599(3) 18_545 ?
C8 Li1 2.629(3) 17 ?
C8 C9 1.218(2) . ?
C9 Li1 2.265(3) 18_545 ?
C9 Li1 2.273(3) 17 ?
O1 C10 1.458(4) . ?
O1 C13 1.421(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.501(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.460(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.473(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O1B C10B 1.438(18) . ?
O1B C13B 1.43(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.417(17) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.461(18) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B C13B 1.496(19) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?

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
C1 Si1 C1 109.73(8) 3_665 . ?
C1 Si1 C2 108.95(7) . . ?
C1 Si1 C2 108.57(6) 3_665 . ?
C8 Si1 C1 110.69(6) . . ?
C8 Si1 C1 109.88(6) . 3_665 ?
C8 Si1 C2 108.98(6) . . ?
Li1 Li1 Li1 82.14(12) 18_545 17 ?
C8 Li1 Li1 131.49(7) 18_545 17 ?
C8 Li1 Li1 75.50(7) 17 17 ?
C8 Li1 Li1 75.05(7) 18_545 18_545 ?
C8 Li1 Li1 132.08(7) 17 18_545 ?
C8 Li1 C8 88.95(10) 17 18_545 ?
C9 Li1 Li1 119.15(8) 18_545 17 ?
C9 Li1 Li1 47.88(6) 17 17 ?
C9 Li1 Li1 51.15(11) . 17 ?
C9 Li1 Li1 47.85(6) 18_545 18_545 ?
C9 Li1 Li1 119.26(8) 17 18_545 ?
C9 Li1 Li1 50.94(10) . 18_545 ?
C9 Li1 C8 126.60(12) . 17 ?
C9 Li1 C8 27.95(6) 17 17 ?
C9 Li1 C8 110.60(11) 18_545 17 ?
C9 Li1 C8 110.48(11) 17 18_545 ?
C9 Li1 C8 125.96(12) . 18_545 ?
C9 Li1 C8 27.58(6) 18_545 18_545 ?
C9 Li1 C9 123.76(13) 17 18_545 ?
C9 Li1 C9 98.51(11) . 18_545 ?
C9 Li1 C9 98.75(11) . 17 ?
O1 Li1 Li1 129.01(17) . 18_545 ?
O1 Li1 Li1 131.47(18) . 17 ?
O1 Li1 C8 95.36(17) . 18_545 ?
O1 Li1 C8 96.74(17) . 17 ?
O1 Li1 C9 111.08(17) . 17 ?
O1 Li1 C9 108.52(18) . 18_545 ?
O1 Li1 C9 115.47(19) . . ?
O1B Li1 Li1 126.9(6) . 18_545 ?
O1B Li1 Li1 122.4(6) . 17 ?
O1B Li1 C8 100.7(6) . 17 ?
O1B Li1 C8 105.4(6) . 18_545 ?
O1B Li1 C9 110.2(6) . 17 ?
O1B Li1 C9 115.7(6) . 18_545 ?
O1B Li1 C9 105.5(6) . . ?
Si1 C1 Si1 116.04(7) 2_655 . ?
Si1 C1 H1A 108.3 2_655 . ?
Si1 C1 H1A 108.3 . . ?
Si1 C1 H1B 108.3 2_655 . ?
Si1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 Si1 121.08(12) . . ?
C3 C2 C7 116.57(14) . . ?
C7 C2 Si1 122.35(12) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.56(17) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.43(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.11(16) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.78(18) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.51(17) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
Si1 C8 Li1 120.15(8) . 17 ?
Si1 C8 Li1 119.98(8) . 18_545 ?
Li1 C8 Li1 92.84(11) 18_545 17 ?
C9 C8 Si1 179.42(12) . . ?
C9 C8 Li1 60.60(10) . 18_545 ?
C9 C8 Li1 59.71(10) . 17 ?
Li1 C9 Li1 113.16(13) 18_545 17 ?
Li1 C9 Li1 81.01(10) . 17 ?
Li1 C9 Li1 81.19(10) . 18_545 ?
C8 C9 Li1 91.45(12) . 18_545 ?
C8 C9 Li1 167.44(13) . . ?
C8 C9 Li1 92.71(12) . 17 ?
C10 O1 Li1 122.3(4) . . ?
C13 O1 Li1 118.2(3) . . ?
C13 O1 C10 106.7(4) . . ?
O1 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
O1 C10 C11 104.8(4) . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 C10 107.0(3) . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C11 C12 C13 105.4(3) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
O1 C13 C12 109.7(4) . . ?
O1 C13 H13A 109.7 . . ?
O1 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C10B O1B Li1 122.6(14) . . ?
C13B O1B Li1 125.0(14) . . ?
C13B O1B C10B 99(2) . . ?
O1B C10B H10C 113.2 . . ?
O1B C10B H10D 113.2 . . ?
H10C C10B H10D 110.5 . . ?
C11B C10B O1B 92.7(14) . . ?
C11B C10B H10C 113.2 . . ?
C11B C10B H10D 113.2 . . ?
C10B C11B H11C 112.8 . . ?
C10B C11B H11D 112.8 . . ?
C10B C11B C12B 94.5(17) . . ?
H11C C11B H11D 110.3 . . ?
C12B C11B H11C 112.8 . . ?
C12B C11B H11D 112.8 . . ?
C11B C12B H12C 109.4 . . ?
C11B C12B H12D 109.4 . . ?
C11B C12B C13B 111.4(19) . . ?
H12C C12B H12D 108.0 . . ?
C13B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
O1B C13B C12B 88.7(18) . . ?
O1B C13B H13C 113.9 . . ?
O1B C13B H13D 113.9 . . ?
C12B C13B H13C 113.9 . . ?
C12B C13B H13D 113.9 . . ?
H13C C13B H13D 111.1 . . ?

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
Si1 C2 C3 C4 -178.53(14) . . . . ?
Si1 C2 C7 C6 178.26(15) . . . . ?
Li1 C8 C9 Li1 -113.27(13) 17 . . 18_545 ?
Li1 C8 C9 Li1 -59.5(6) 17 . . . ?
Li1 C8 C9 Li1 113.27(13) 18_545 . . 17 ?
Li1 C8 C9 Li1 53.7(6) 18_545 . . . ?
Li1 O1 C10 C11 165.8(3) . . . . ?
Li1 O1 C13 C12 -160.9(4) . . . . ?
Li1 O1B C10B C11B 142.6(15) . . . . ?
Li1 O1B C13B C12B -163.7(18) . . . . ?
C1 Si1 C1 Si1 50.57(12) 3_665 . . 2_655 ?
C1 Si1 C2 C3 -159.31(12) . . . . ?
C1 Si1 C2 C3 -39.85(14) 3_665 . . . ?
C1 Si1 C2 C7 20.56(15) . . . . ?
C1 Si1 C2 C7 140.02(14) 3_665 . . . ?
C1 Si1 C8 Li1 116.60(9) . . . 17 ?
C1 Si1 C8 Li1 -118.41(9) 3_665 . . 18_545 ?
C1 Si1 C8 Li1 2.94(11) . . . 18_545 ?
C1 Si1 C8 Li1 -4.75(11) 3_665 . . 17 ?
C2 Si1 C1 Si1 169.31(7) . . . 2_655 ?
C2 Si1 C8 Li1 -123.60(10) . . . 17 ?
C2 Si1 C8 Li1 122.75(10) . . . 18_545 ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 C6 -1.9(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C5 C6 C7 C2 0.5(3) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C8 Si1 C1 Si1 -70.87(9) . . . 2_655 ?
C8 Si1 C2 C3 79.81(14) . . . . ?
C8 Si1 C2 C7 -100.32(14) . . . . ?
O1 C10 C11 C12 -23.1(6) . . . . ?
C10 O1 C13 C12 -18.3(8) . . . . ?
C10 C11 C12 C13 12.2(6) . . . . ?
C11 C12 C13 O1 3.6(8) . . . . ?
C13 O1 C10 C11 25.2(7) . . . . ?
O1B C10B C11B C12B 52.3(19) . . . . ?
C10B O1B C13B C12B 56(2) . . . . ?
C10B C11B C12B C13B -20(3) . . . . ?
C11B C12B C13B O1B -22(3) . . . . ?
C13B O1B C10B C11B -76(2) . . . . ?

_olex2_date_sample_data_collection 2015-10-20
_olex2_date_sample_submission    1444600800
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_euwe27
_database_code_depnum_ccdc_archive 'CCDC 1418362'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-16
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H30 Hg3 Si6, 2(C5 H5 N)'
_chemical_formula_sum            'C34 H40 Hg3 N2 Si6'
_chemical_formula_weight         1246.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H30 Hg3 Si6'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

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

_cell_length_a                   15.5413(6)
_cell_length_b                   17.0430(9)
_cell_length_c                   30.480(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8073(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    96193
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.3790
_cell_measurement_theta_min      1.8740
_exptl_absorpt_coefficient_mu    11.585
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.2992
_exptl_crystal_size_mid          0.1927
_exptl_crystal_size_min          0.1843
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            387982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.142
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   93.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   93.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   65.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -99.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   63.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -19.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   43.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -57.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega    6.00   93.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   65.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -99.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   -8.00   73.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640 -113.0000  169.3386 81

#__ type_ start__ end____ width___ exp.time_
 11 omega  -97.00  -35.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega  -93.00    5.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 13 omega    3.00   96.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   38.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega  -13.00   97.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   19.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 15 omega  -20.00   65.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -99.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   -4.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   77.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega    6.00   83.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640 -130.0000  103.7929 77

#__ type_ start__ end____ width___ exp.time_
 18 omega  -20.00   65.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -99.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega  -95.00   48.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 143

#__ type_ start__ end____ width___ exp.time_
 20 omega  -95.00   48.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -120.0000 143

#__ type_ start__ end____ width___ exp.time_
 21 omega  -95.00   48.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -90.0000 143

#__ type_ start__ end____ width___ exp.time_
 22 omega  -95.00  -89.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -60.0000 6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0016414000
_diffrn_orient_matrix_UB_12      0.0415501000
_diffrn_orient_matrix_UB_13      -0.0001313000
_diffrn_orient_matrix_UB_21      0.0184083000
_diffrn_orient_matrix_UB_22      0.0003935000
_diffrn_orient_matrix_UB_23      -0.0212771000
_diffrn_orient_matrix_UB_31      -0.0416763000
_diffrn_orient_matrix_UB_32      -0.0014532000
_diffrn_orient_matrix_UB_33      -0.0093924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11143
_reflns_number_total             11876
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         11876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0082P)²+21.0659P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Hg1 Hg 0.44441(2) 0.61976(2) 0.05641(2) 0.01358(3) Uani 1 1 d . . . . .
Hg2 Hg 0.61724(2) 0.63958(2) 0.15801(2) 0.01714(3) Uani 1 1 d . . . . .
Hg3 Hg 0.56342(2) 0.43584(2) 0.08002(2) 0.01481(3) Uani 1 1 d . . . . .
Si1 Si 0.24395(5) 0.56095(5) 0.18264(3) 0.01499(15) Uani 1 1 d . . . . .
Si2 Si 0.38020(5) 0.57403(5) 0.26121(3) 0.01430(15) Uani 1 1 d . . . . .
Si3 Si 0.35847(6) 0.41229(5) 0.20785(3) 0.01625(16) Uani 1 1 d . . . . .
Si4 Si 0.69711(5) 0.66894(5) -0.04458(3) 0.01294(14) Uani 1 1 d . . . . .
Si5 Si 0.83020(5) 0.67200(5) 0.03510(3) 0.01382(15) Uani 1 1 d . . . . .
Si6 Si 0.80305(5) 0.51458(5) -0.02085(3) 0.01386(15) Uani 1 1 d . . . . .
C1 C 0.27756(19) 0.60724(18) 0.23550(9) 0.0166(6) Uani 1 1 d . . . . .
H1A H 0.2818 0.6634 0.2307 0.020 Uiso 1 1 calc R U . . .
H1B H 0.2317 0.5989 0.2566 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3892(2) 0.46455(17) 0.25955(9) 0.0170(6) Uani 1 1 d . . . . .
H2A H 0.3540 0.4437 0.2831 0.020 Uiso 1 1 calc R U . . .
H2B H 0.4485 0.4510 0.2662 0.020 Uiso 1 1 calc R U . . .
C3 C 0.25338(19) 0.45192(18) 0.18866(9) 0.0168(6) Uani 1 1 d . . . . .
H3A H 0.2093 0.4346 0.2090 0.020 Uiso 1 1 calc R U . . .
H3B H 0.2406 0.4283 0.1604 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1298(2) 0.5866(2) 0.17059(10) 0.0220(6) Uani 1 1 d . . . . .
H4A H 0.0948 0.5745 0.1956 0.033 Uiso 1 1 calc R U . . .
H4B H 0.1103 0.5568 0.1458 0.033 Uiso 1 1 calc R U . . .
H4C H 0.1257 0.6416 0.1642 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3915(2) 0.61136(19) 0.31847(10) 0.0197(6) Uani 1 1 d . . . . .
H5A H 0.4405 0.5873 0.3321 0.030 Uiso 1 1 calc R U . . .
H5B H 0.3406 0.5987 0.3349 0.030 Uiso 1 1 calc R U . . .
H5C H 0.3991 0.6672 0.3179 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3512(3) 0.3052(2) 0.21968(12) 0.0284(7) Uani 1 1 d . . . . .
H6A H 0.3305 0.2781 0.1941 0.043 Uiso 1 1 calc R U . . .
H6B H 0.3122 0.2967 0.2436 0.043 Uiso 1 1 calc R U . . .
H6C H 0.4071 0.2856 0.2274 0.043 Uiso 1 1 calc R U . . .
C7 C 0.77563(19) 0.72555(17) -0.01041(9) 0.0161(5) Uani 1 1 d . . . . .
H7A H 0.8197 0.7462 -0.0298 0.019 Uiso 1 1 calc R U . . .
H7B H 0.7456 0.7701 0.0021 0.019 Uiso 1 1 calc R U . . .
C8 C 0.87393(19) 0.57744(17) 0.01446(10) 0.0170(6) Uani 1 1 d . . . . .
H8A H 0.8910 0.5464 0.0397 0.020 Uiso 1 1 calc R U . . .
H8B H 0.9257 0.5889 -0.0021 0.020 Uiso 1 1 calc R U . . .
C9 C 0.75226(19) 0.57803(17) -0.06342(9) 0.0141(5) Uani 1 1 d . . . . .
H9A H 0.7966 0.5931 -0.0842 0.017 Uiso 1 1 calc R U . . .
H9B H 0.7106 0.5465 -0.0793 0.017 Uiso 1 1 calc R U . . .
C10 C 0.6626(2) 0.72960(18) -0.09195(10) 0.0183(6) Uani 1 1 d . . . . .
H10A H 0.6277 0.6985 -0.1113 0.027 Uiso 1 1 calc R U . . .
H10B H 0.7123 0.7481 -0.1075 0.027 Uiso 1 1 calc R U . . .
H10C H 0.6298 0.7736 -0.0816 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9178(2) 0.7296(2) 0.06161(11) 0.0230(7) Uani 1 1 d . . . . .
H11A H 0.8935 0.7739 0.0766 0.035 Uiso 1 1 calc R U . . .
H11B H 0.9574 0.7476 0.0396 0.035 Uiso 1 1 calc R U . . .
H11C H 0.9478 0.6970 0.0823 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8671(2) 0.43411(19) -0.04583(10) 0.0208(6) Uani 1 1 d . . . . .
H12A H 0.8315 0.4048 -0.0657 0.031 Uiso 1 1 calc R U . . .
H12B H 0.8880 0.4000 -0.0232 0.031 Uiso 1 1 calc R U . . .
H12C H 0.9150 0.4560 -0.0616 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3573(2) 0.60465(17) 0.10488(10) 0.0168(6) Uani 1 1 d . . . . .
C14 C 0.31235(19) 0.59274(18) 0.13630(10) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.53818(19) 0.63069(17) 0.01080(9) 0.0158(5) Uani 1 1 d . . . . .
C16 C 0.6002(2) 0.64362(17) -0.01218(10) 0.0166(6) Uani 1 1 d . . . . .
C17 C 0.5282(2) 0.63017(19) 0.20513(10) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.4701(2) 0.61270(19) 0.22892(10) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.7009(2) 0.65202(19) 0.10888(10) 0.0204(6) Uani 1 1 d . . . . .
C20 C 0.7511(2) 0.65564(18) 0.07859(10) 0.0184(6) Uani 1 1 d . . . . .
C21 C 0.4804(2) 0.42883(18) 0.13029(10) 0.0184(6) Uani 1 1 d . . . . .
C22 C 0.4363(2) 0.42530(18) 0.16288(10) 0.0187(6) Uani 1 1 d . . . . .
C23 C 0.6579(2) 0.45058(17) 0.03539(10) 0.0168(6) Uani 1 1 d . . . . .
C24 C 0.7176(2) 0.47077(17) 0.01298(10) 0.0166(6) Uani 1 1 d . . . . .
N1 N 0.4841(2) 0.76538(17) 0.08744(10) 0.0290(7) Uani 1 1 d . . . . .
C25 C 0.5447(3) 0.8077(2) 0.06704(11) 0.0299(8) Uani 1 1 d . . . . .
H25 H 0.5715 0.7866 0.0424 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5694(3) 0.8819(2) 0.08112(13) 0.0320(8) Uani 1 1 d . . . . .
H26 H 0.6117 0.9099 0.0663 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5299(3) 0.9129(2) 0.11722(15) 0.0406(10) Uani 1 1 d . . . . .
H27 H 0.5450 0.9625 0.1273 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4676(3) 0.8699(3) 0.13865(15) 0.0414(10) Uani 1 1 d . . . . .
H28 H 0.4403 0.8898 0.1634 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4465(2) 0.7963(2) 0.12248(13) 0.0328(8) Uani 1 1 d . . . . .
H29 H 0.4042 0.7675 0.1368 0.039 Uiso 1 1 calc R U . . .
N2 N 0.67895(18) 0.48841(16) 0.17479(9) 0.0211(5) Uani 1 1 d . . . . .
C30 C 0.6382(2) 0.4449(2) 0.20432(11) 0.0244(7) Uani 1 1 d . . . . .
H30 H 0.6030 0.4699 0.2246 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6455(2) 0.3638(2) 0.20636(12) 0.0287(7) Uani 1 1 d . . . . .
H31 H 0.6167 0.3353 0.2279 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6966(2) 0.3262(2) 0.17573(13) 0.0310(8) Uani 1 1 d . . . . .
H32 H 0.7027 0.2719 0.1762 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7383(2) 0.3706(2) 0.14453(12) 0.0294(8) Uani 1 1 d . . . . .
H33 H 0.7725 0.3467 0.1233 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7285(2) 0.4513(2) 0.14515(11) 0.0249(7) Uani 1 1 d . . . . .
H34 H 0.7574 0.4811 0.1242 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C13 2.020(3) . ?
Hg1 C15 2.023(3) . ?
Hg2 C17 2.001(3) . ?
Hg2 C19 1.994(3) . ?
Hg3 C21 2.007(3) . ?
Hg3 C23 2.017(3) . ?
Si1 C1 1.868(3) . ?
Si1 C3 1.873(3) . ?
Si1 C4 1.863(3) . ?
Si1 C14 1.849(3) . ?
Si2 C1 1.865(3) . ?
Si2 C2 1.872(3) . ?
Si2 C5 1.866(3) . ?
Si2 C18 1.831(3) . ?
Si3 C2 1.872(3) . ?
Si3 C3 1.862(3) . ?
Si3 C6 1.864(3) . ?
Si3 C22 1.842(3) . ?
Si4 C7 1.872(3) . ?
Si4 C9 1.861(3) . ?
Si4 C10 1.855(3) . ?
Si4 C16 1.852(3) . ?
Si5 C7 1.864(3) . ?
Si5 C8 1.859(3) . ?
Si5 C11 1.863(3) . ?
Si5 C20 1.830(3) . ?
Si6 C8 1.876(3) . ?
Si6 C9 1.865(3) . ?
Si6 C12 1.858(3) . ?
Si6 C24 1.839(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.203(4) . ?
C15 C16 1.212(4) . ?
C17 C18 1.196(4) . ?
C19 C20 1.210(4) . ?
C21 C22 1.208(4) . ?
C23 C24 1.203(4) . ?
N1 C25 1.340(5) . ?
N1 C29 1.327(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9300 . ?
N2 C30 1.328(4) . ?
N2 C34 1.346(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Hg1 C15 175.67(12) . . ?
C19 Hg2 C17 176.69(13) . . ?
C21 Hg3 C23 172.04(12) . . ?
C1 Si1 C3 108.22(14) . . ?
C4 Si1 C1 109.72(14) . . ?
C4 Si1 C3 109.04(15) . . ?
C14 Si1 C1 111.98(14) . . ?
C14 Si1 C3 108.69(14) . . ?
C14 Si1 C4 109.14(14) . . ?
C1 Si2 C2 110.82(14) . . ?
C1 Si2 C5 111.71(14) . . ?
C5 Si2 C2 110.98(14) . . ?
C18 Si2 C1 108.50(14) . . ?
C18 Si2 C2 106.67(14) . . ?
C18 Si2 C5 107.96(15) . . ?
C3 Si3 C2 108.42(14) . . ?
C3 Si3 C6 111.28(16) . . ?
C6 Si3 C2 108.57(15) . . ?
C22 Si3 C2 113.66(14) . . ?
C22 Si3 C3 107.39(14) . . ?
C22 Si3 C6 107.56(15) . . ?
C9 Si4 C7 107.49(13) . . ?
C10 Si4 C7 109.54(14) . . ?
C10 Si4 C9 110.92(14) . . ?
C16 Si4 C7 110.69(13) . . ?
C16 Si4 C9 110.18(13) . . ?
C16 Si4 C10 108.04(14) . . ?
C8 Si5 C7 109.82(14) . . ?
C8 Si5 C11 109.66(15) . . ?
C11 Si5 C7 113.40(14) . . ?
C20 Si5 C7 107.93(14) . . ?
C20 Si5 C8 111.03(14) . . ?
C20 Si5 C11 104.91(15) . . ?
C9 Si6 C8 108.46(13) . . ?
C12 Si6 C8 109.99(14) . . ?
C12 Si6 C9 111.70(14) . . ?
C24 Si6 C8 109.52(14) . . ?
C24 Si6 C9 108.66(14) . . ?
C24 Si6 C12 108.48(14) . . ?
Si1 C1 H1A 107.7 . . ?
Si1 C1 H1B 107.7 . . ?
Si2 C1 Si1 118.25(16) . . ?
Si2 C1 H1A 107.7 . . ?
Si2 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
Si2 C2 Si3 118.54(16) . . ?
Si2 C2 H2A 107.7 . . ?
Si2 C2 H2B 107.7 . . ?
Si3 C2 H2A 107.7 . . ?
Si3 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
Si1 C3 H3A 108.0 . . ?
Si1 C3 H3B 108.0 . . ?
Si3 C3 Si1 117.34(16) . . ?
Si3 C3 H3A 108.0 . . ?
Si3 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 108.0 . . ?
Si4 C7 H7B 108.0 . . ?
Si5 C7 Si4 117.27(15) . . ?
Si5 C7 H7A 108.0 . . ?
Si5 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
Si5 C8 Si6 118.34(16) . . ?
Si5 C8 H8A 107.7 . . ?
Si5 C8 H8B 107.7 . . ?
Si6 C8 H8A 107.7 . . ?
Si6 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
Si4 C9 Si6 117.58(15) . . ?
Si4 C9 H9A 107.9 . . ?
Si4 C9 H9B 107.9 . . ?
Si6 C9 H9A 107.9 . . ?
Si6 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Hg1 173.2(3) . . ?
C13 C14 Si1 172.6(3) . . ?
C16 C15 Hg1 170.8(3) . . ?
C15 C16 Si4 176.0(3) . . ?
C18 C17 Hg2 167.8(3) . . ?
C17 C18 Si2 172.5(3) . . ?
C20 C19 Hg2 176.7(3) . . ?
C19 C20 Si5 173.6(3) . . ?
C22 C21 Hg3 174.4(3) . . ?
C21 C22 Si3 172.0(3) . . ?
C24 C23 Hg3 168.6(3) . . ?
C23 C24 Si6 172.5(3) . . ?
C29 N1 C25 118.0(3) . . ?
N1 C25 H25 118.6 . . ?
N1 C25 C26 122.7(4) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(4) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
N1 C29 C28 122.8(4) . . ?
N1 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C30 N2 C34 117.8(3) . . ?
N2 C30 H30 118.4 . . ?
N2 C30 C31 123.2(3) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
N2 C34 C33 122.6(3) . . ?
N2 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?

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 Si1 C3 Si3 -53.1(2) . . . . ?
C1 Si2 C2 Si3 43.3(2) . . . . ?
C2 Si2 C1 Si1 -44.1(2) . . . . ?
C2 Si3 C3 Si1 52.4(2) . . . . ?
C3 Si1 C1 Si2 48.3(2) . . . . ?
C3 Si3 C2 Si2 -46.9(2) . . . . ?
C4 Si1 C1 Si2 167.13(17) . . . . ?
C4 Si1 C3 Si3 -172.39(16) . . . . ?
C5 Si2 C1 Si1 -168.40(17) . . . . ?
C5 Si2 C2 Si3 168.03(17) . . . . ?
C6 Si3 C2 Si2 -167.88(18) . . . . ?
C6 Si3 C3 Si1 171.69(16) . . . . ?
C7 Si4 C9 Si6 53.45(19) . . . . ?
C7 Si5 C8 Si6 -46.0(2) . . . . ?
C8 Si5 C7 Si4 48.7(2) . . . . ?
C8 Si6 C9 Si4 -51.0(2) . . . . ?
C9 Si4 C7 Si5 -51.7(2) . . . . ?
C9 Si6 C8 Si5 46.7(2) . . . . ?
C10 Si4 C7 Si5 -172.33(16) . . . . ?
C10 Si4 C9 Si6 173.18(16) . . . . ?
C11 Si5 C7 Si4 171.75(17) . . . . ?
C11 Si5 C8 Si6 -171.25(17) . . . . ?
C12 Si6 C8 Si5 169.14(17) . . . . ?
C12 Si6 C9 Si4 -172.43(16) . . . . ?
C14 Si1 C1 Si2 -71.5(2) . . . . ?
C14 Si1 C3 Si3 68.73(19) . . . . ?
C16 Si4 C7 Si5 68.6(2) . . . . ?
C16 Si4 C9 Si6 -67.2(2) . . . . ?
C18 Si2 C1 Si1 72.7(2) . . . . ?
C18 Si2 C2 Si3 -74.6(2) . . . . ?
C20 Si5 C7 Si4 -72.5(2) . . . . ?
C20 Si5 C8 Si6 73.3(2) . . . . ?
C22 Si3 C2 Si2 72.5(2) . . . . ?
C22 Si3 C3 Si1 -70.85(19) . . . . ?
C24 Si6 C8 Si5 -71.7(2) . . . . ?
C24 Si6 C9 Si4 67.93(19) . . . . ?
N1 C25 C26 C27 -0.1(6) . . . . ?
C25 N1 C29 C28 -0.2(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 N1 0.4(6) . . . . ?
C29 N1 C25 C26 0.0(6) . . . . ?
N2 C30 C31 C32 -1.2(5) . . . . ?
C30 N2 C34 C33 -0.1(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 N2 -0.8(5) . . . . ?
C34 N2 C30 C31 1.1(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 1 0.0866 -1.0037 -0.9984 0.9983 -0.0400 -0.0401 0.0339
0 -1 5 0.1268 -0.0067 -0.9948 5.0048 -0.0420 -0.1070 -0.0453
-5 0 -4 0.1312 -5.0018 0.0015 -4.0215 0.0088 -0.0065 0.2462
-4 5 -4 0.1093 -3.9932 5.0044 -4.0247 0.2150 0.0141 0.1970
4 -5 4 0.0833 3.9932 -5.0044 4.0247 -0.2150 -0.0141 -0.1970
5 5 4 0.0921 5.0091 5.0026 4.0146 0.1991 0.0088 -0.2537
-5 -5 -4 0.0921 -5.0091 -5.0026 -4.0146 -0.1991 -0.0088 0.2537
1 0 -5 0.1447 1.0065 -0.0072 -4.9997 -0.0013 0.1249 0.0050
4 0 -5 0.1319 4.0101 -0.0110 -4.9884 -0.0064 0.1800 -0.1203
-4 0 5 0.1319 -4.0101 0.0110 4.9884 0.0064 -0.1800 0.1203
0 0 -1 0.1371 0.0011 -0.0012 -1.0007 0.0001 0.0213 0.0094
0 0 1 0.1371 -0.0011 0.0012 1.0007 -0.0001 -0.0213 -0.0094
2 -2 -5 0.1358 2.0047 -2.0102 -4.9932 -0.0862 0.1424 -0.0337
-2 2 5 0.1358 -2.0047 2.0102 4.9932 0.0862 -0.1424 0.0337

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
