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

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

data_ydkr
_database_code_depnum_ccdc_archive 'CCDC 2100087'
loop_
_audit_author_name
_audit_author_address
'Takuya Kuwabara'
;Ochanomizu University
Japan
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Si'
_chemical_formula_weight         360.51

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'
Si Si 0.0817 0.0704 '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'

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

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

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

_cell_length_a                   9.1512(14)
_cell_length_b                   10.0552(16)
_cell_length_c                   11.032(2)
_cell_angle_alpha                79.734(7)
_cell_angle_beta                 81.052(8)
_cell_angle_gamma                74.730(8)
_cell_volume                     957.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2924
_cell_measurement_theta_min      2.6297
_cell_measurement_theta_max      31.2564

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            7343
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3858
_reflns_number_gt                2719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3858
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.61613(5) 0.67011(5) 0.75289(5) 0.01438(14) Uani 1 1 d . . . . .
C1 C 0.66150(19) 0.78941(18) 0.60969(16) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.6011(2) 0.78562(19) 0.50003(17) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.5025(2) 0.6943(2) 0.48910(18) 0.0197(4) Uani 1 1 d . . . . .
H3 H 0.525311 0.655595 0.413874 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3870(2) 0.6557(2) 0.56524(18) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.341734 0.595676 0.534219 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3188(2) 0.69075(19) 0.68829(17) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.4039(2) 0.70276(18) 0.78059(17) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.75329(19) 0.88223(19) 0.60502(17) 0.0177(4) Uani 1 1 d . . . . .
H7 H 0.793984 0.886249 0.678056 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7866(2) 0.96858(19) 0.49676(18) 0.0195(4) Uani 1 1 d . . . . .
H8 H 0.848075 1.031505 0.496364 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7292(2) 0.9621(2) 0.38892(18) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.752242 1.019948 0.314143 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6386(2) 0.8715(2) 0.39100(17) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.600767 0.867097 0.316746 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1590(2) 0.7159(2) 0.71318(18) 0.0215(4) Uani 1 1 d . . . . .
H11 H 0.101676 0.702951 0.653351 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0845(2) 0.7592(2) 0.82353(18) 0.0235(5) Uani 1 1 d . . . . .
H12 H -0.023626 0.778739 0.837701 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1664(2) 0.7742(2) 0.91339(18) 0.0228(4) Uani 1 1 d . . . . .
H13 H 0.115037 0.804481 0.988993 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3241(2) 0.74460(19) 0.89207(17) 0.0180(4) Uani 1 1 d . . . . .
H14 H 0.379887 0.752926 0.954946 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7089(2) 0.48538(19) 0.73044(17) 0.0161(4) Uani 1 1 d . . . . .
C16 C 0.8560(2) 0.4525(2) 0.66550(18) 0.0225(4) Uani 1 1 d . . . . .
H16 H 0.904132 0.525372 0.629101 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9321(2) 0.3155(2) 0.65366(19) 0.0262(5) Uani 1 1 d . . . . .
H17 H 1.031041 0.295321 0.609171 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8635(2) 0.2086(2) 0.70676(19) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.915903 0.114765 0.699626 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7189(2) 0.2378(2) 0.77014(18) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.671507 0.164185 0.805657 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6425(2) 0.3753(2) 0.78204(17) 0.0203(4) Uani 1 1 d . . . . .
H20 H 0.543305 0.394267 0.826183 0.024 Uiso 1 1 calc R U . . .
C21 C 0.68655(19) 0.70952(19) 0.89008(16) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.65486(19) 0.8458(2) 0.91823(17) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.594927 0.919734 0.867178 0.022 Uiso 1 1 calc R U . . .
C23 C 0.7089(2) 0.8752(2) 1.01873(18) 0.0231(4) Uani 1 1 d . . . . .
H23 H 0.687044 0.968456 1.035221 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7950(2) 0.7679(2) 1.09520(18) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.833243 0.787864 1.163490 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8251(2) 0.6321(2) 1.07176(17) 0.0233(5) Uani 1 1 d . . . . .
H25 H 0.882015 0.558461 1.125063 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7720(2) 0.6034(2) 0.97006(17) 0.0185(4) Uani 1 1 d . . . . .
H26 H 0.794053 0.509832 0.954469 0.022 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 C6 1.8680(18) . ?
Si1 C1 1.8682(19) . ?
Si1 C15 1.8709(19) . ?
Si1 C21 1.8748(19) . ?
C1 C7 1.401(3) . ?
C1 C2 1.416(2) . ?
C2 C10 1.403(3) . ?
C2 C3 1.476(3) . ?
C3 C4 1.341(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.465(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.408(2) . ?
C5 C6 1.413(2) . ?
C6 C14 1.402(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.393(3) . ?
C15 C16 1.409(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.403(2) . ?
C21 C22 1.405(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C6 Si1 C1 106.71(8) . . ?
C6 Si1 C15 112.05(8) . . ?
C1 Si1 C15 109.62(8) . . ?
C6 Si1 C21 108.70(8) . . ?
C1 Si1 C21 110.91(8) . . ?
C15 Si1 C21 108.85(8) . . ?
C7 C1 C2 118.17(17) . . ?
C7 C1 Si1 123.23(14) . . ?
C2 C1 Si1 118.60(14) . . ?
C10 C2 C1 119.01(17) . . ?
C10 C2 C3 115.92(17) . . ?
C1 C2 C3 125.05(17) . . ?
C4 C3 C2 132.18(18) . . ?
C4 C3 H3 113.9 . . ?
C2 C3 H3 113.9 . . ?
C3 C4 C5 130.77(18) . . ?
C3 C4 H4 114.6 . . ?
C5 C4 H4 114.6 . . ?
C11 C5 C6 119.15(17) . . ?
C11 C5 C4 117.10(17) . . ?
C6 C5 C4 123.74(16) . . ?
C14 C6 C5 118.11(16) . . ?
C14 C6 Si1 120.84(14) . . ?
C5 C6 Si1 121.02(13) . . ?
C8 C7 C1 121.96(18) . . ?
C8 C7 H7 119.0 . . ?
C1 C7 H7 119.0 . . ?
C7 C8 C9 119.44(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.74(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C2 121.65(18) . . ?
C9 C10 H10 119.2 . . ?
C2 C10 H10 119.2 . . ?
C12 C11 C5 120.88(18) . . ?
C12 C11 H11 119.6 . . ?
C5 C11 H11 119.6 . . ?
C13 C12 C11 120.39(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.33(18) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C6 122.06(18) . . ?
C13 C14 H14 119.0 . . ?
C6 C14 H14 119.0 . . ?
C20 C15 C16 117.43(17) . . ?
C20 C15 Si1 122.69(14) . . ?
C16 C15 Si1 119.76(15) . . ?
C17 C16 C15 121.28(19) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.84(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.16(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.01(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.27(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C26 C21 C22 117.08(17) . . ?
C26 C21 Si1 121.24(14) . . ?
C22 C21 Si1 121.68(14) . . ?
C23 C22 C21 121.66(18) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.83(19) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.93(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.99(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.49(18) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Si1 C1 C7 125.94(15) . . . . ?
C15 Si1 C1 C7 -112.52(15) . . . . ?
C21 Si1 C1 C7 7.71(17) . . . . ?
C6 Si1 C1 C2 -54.43(15) . . . . ?
C15 Si1 C1 C2 67.11(15) . . . . ?
C21 Si1 C1 C2 -172.66(13) . . . . ?
C7 C1 C2 C10 1.7(2) . . . . ?
Si1 C1 C2 C10 -177.91(13) . . . . ?
C7 C1 C2 C3 -179.93(16) . . . . ?
Si1 C1 C2 C3 0.4(2) . . . . ?
C10 C2 C3 C4 -141.2(2) . . . . ?
C1 C2 C3 C4 40.4(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C11 140.3(2) . . . . ?
C3 C4 C5 C6 -38.5(3) . . . . ?
C11 C5 C6 C14 -2.3(3) . . . . ?
C4 C5 C6 C14 176.44(17) . . . . ?
C11 C5 C6 Si1 179.83(13) . . . . ?
C4 C5 C6 Si1 -1.4(3) . . . . ?
C1 Si1 C6 C14 -121.85(15) . . . . ?
C15 Si1 C6 C14 118.16(15) . . . . ?
C21 Si1 C6 C14 -2.18(17) . . . . ?
C1 Si1 C6 C5 55.92(17) . . . . ?
C15 Si1 C6 C5 -64.07(17) . . . . ?
C21 Si1 C6 C5 175.59(14) . . . . ?
C2 C1 C7 C8 -0.4(3) . . . . ?
Si1 C1 C7 C8 179.21(13) . . . . ?
C1 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C2 0.6(3) . . . . ?
C1 C2 C10 C9 -1.9(3) . . . . ?
C3 C2 C10 C9 179.64(15) . . . . ?
C6 C5 C11 C12 3.5(3) . . . . ?
C4 C5 C11 C12 -175.37(18) . . . . ?
C5 C11 C12 C13 -2.1(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C6 1.5(3) . . . . ?
C5 C6 C14 C13 -0.1(3) . . . . ?
Si1 C6 C14 C13 177.72(14) . . . . ?
C6 Si1 C15 C20 -27.26(18) . . . . ?
C1 Si1 C15 C20 -145.54(15) . . . . ?
C21 Si1 C15 C20 92.99(17) . . . . ?
C6 Si1 C15 C16 156.77(14) . . . . ?
C1 Si1 C15 C16 38.49(17) . . . . ?
C21 Si1 C15 C16 -82.98(16) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
Si1 C15 C16 C17 176.01(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
Si1 C15 C20 C19 -175.89(14) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C6 Si1 C21 C26 111.74(15) . . . . ?
C1 Si1 C21 C26 -131.25(14) . . . . ?
C15 Si1 C21 C26 -10.56(17) . . . . ?
C6 Si1 C21 C22 -67.52(16) . . . . ?
C1 Si1 C21 C22 49.50(16) . . . . ?
C15 Si1 C21 C22 170.18(14) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
Si1 C21 C22 C23 -179.04(14) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
Si1 C21 C26 C25 179.72(14) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_ydkr_a
_database_code_depnum_ccdc_archive 'CCDC 2100091'
loop_
_audit_author_name
_audit_author_address
'Takuya Kuwabara'
;Ochanomizu University
Japan
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Si'
_chemical_formula_weight         362.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9514(18)
_cell_length_b                   19.204(4)
_cell_length_c                   11.397(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.546(4)
_cell_angle_gamma                90
_cell_volume                     1937.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4158
_cell_measurement_theta_min      2.5336
_cell_measurement_theta_max      31.3583

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0450
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            15666
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4365
_reflns_number_gt                3034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.7174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4365
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.38699(8) 0.67094(4) 0.52513(6) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.3135(3) 0.61431(12) 0.6379(2) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.3212(3) 0.63830(13) 0.7553(2) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.3831(3) 0.70948(14) 0.7889(2) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.473637 0.716748 0.753099 0.034 Uiso 1 1 calc R U . . .
H3A H 0.411818 0.711406 0.874353 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2725(3) 0.76808(14) 0.7508(2) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.173638 0.752797 0.765388 0.036 Uiso 1 1 calc R U . . .
H4A H 0.300853 0.807277 0.803098 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2554(3) 0.79491(13) 0.6247(2) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.3076(3) 0.76151(13) 0.5275(2) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.2476(3) 0.54903(13) 0.6082(2) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.243291 0.532394 0.531180 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1886(3) 0.50891(14) 0.6918(2) 0.0301(6) Uani 1 1 d . . . . .
H8 H 0.144951 0.465888 0.670744 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1954(3) 0.53347(14) 0.8064(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H 0.154898 0.507156 0.862479 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2623(3) 0.59705(14) 0.8381(2) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.268035 0.612516 0.915981 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1860(3) 0.86029(14) 0.6055(2) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.147355 0.881558 0.667863 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1728(3) 0.89406(14) 0.4983(2) 0.0309(6) Uani 1 1 d . . . . .
H12 H 0.125022 0.937146 0.488873 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2307(3) 0.86389(15) 0.4039(2) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.226439 0.887094 0.331843 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2953(3) 0.79797(14) 0.4200(2) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.331911 0.777137 0.356297 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5981(3) 0.67260(13) 0.5548(2) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.6797(3) 0.60992(15) 0.5745(2) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.627682 0.567919 0.572688 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8363(3) 0.60981(17) 0.5967(3) 0.0399(7) Uani 1 1 d . . . . .
H17 H 0.888299 0.567789 0.606773 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9154(3) 0.67178(18) 0.6039(2) 0.0395(8) Uani 1 1 d . . . . .
H18 H 1.020411 0.671566 0.619282 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8375(3) 0.73442(17) 0.5880(2) 0.0345(7) Uani 1 1 d . . . . .
H19 H 0.890335 0.776277 0.594530 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6810(3) 0.73473(15) 0.5623(2) 0.0273(6) Uani 1 1 d . . . . .
H20 H 0.630192 0.776960 0.549944 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3213(3) 0.63026(13) 0.3764(2) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.1712(3) 0.63678(13) 0.3217(2) 0.0263(6) Uani 1 1 d . . . . .
H22 H 0.106130 0.665380 0.356277 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1169(3) 0.60206(14) 0.2180(2) 0.0299(6) Uani 1 1 d . . . . .
H23 H 0.016939 0.607885 0.183274 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2117(3) 0.55845(15) 0.1657(2) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.175351 0.534843 0.096074 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3612(3) 0.55024(15) 0.2180(2) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.424948 0.520796 0.183737 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4150(3) 0.58599(14) 0.3213(2) 0.0279(6) Uani 1 1 d . . . . .
H26 H 0.515458 0.580558 0.355044 0.033 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 C15 1.870(3) . ?
Si1 C1 1.875(2) . ?
Si1 C21 1.880(2) . ?
Si1 C6 1.880(3) . ?
C1 C7 1.405(3) . ?
C1 C2 1.408(3) . ?
C2 C10 1.394(3) . ?
C2 C3 1.503(3) . ?
C3 C4 1.519(4) . ?
C4 C5 1.514(3) . ?
C5 C11 1.404(3) . ?
C5 C6 1.418(3) . ?
C6 C14 1.401(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.384(4) . ?
C11 C12 1.373(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.393(4) . ?
C15 C20 1.401(3) . ?
C15 C16 1.409(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.388(4) . ?
C21 C22 1.400(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.388(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.386(4) . ?

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
C15 Si1 C1 109.51(11) . . ?
C15 Si1 C21 110.00(11) . . ?
C1 Si1 C21 106.41(11) . . ?
C15 Si1 C6 110.82(11) . . ?
C1 Si1 C6 110.79(11) . . ?
C21 Si1 C6 109.22(11) . . ?
C7 C1 C2 118.7(2) . . ?
C7 C1 Si1 122.01(18) . . ?
C2 C1 Si1 119.29(18) . . ?
C10 C2 C1 119.2(2) . . ?
C10 C2 C3 120.4(2) . . ?
C1 C2 C3 120.3(2) . . ?
C2 C3 C4 113.6(2) . . ?
C5 C4 C3 119.6(2) . . ?
C11 C5 C6 118.2(2) . . ?
C11 C5 C4 115.6(2) . . ?
C6 C5 C4 126.1(2) . . ?
C14 C6 C5 117.7(2) . . ?
C14 C6 Si1 115.50(18) . . ?
C5 C6 Si1 126.78(18) . . ?
C8 C7 C1 121.3(2) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C2 121.1(2) . . ?
C12 C11 C5 122.6(2) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 118.2(2) . . ?
C13 C14 C6 123.1(2) . . ?
C20 C15 C16 117.4(2) . . ?
C20 C15 Si1 122.5(2) . . ?
C16 C15 Si1 120.0(2) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.2(3) . . ?
C19 C20 C15 121.2(3) . . ?
C22 C21 C26 116.9(2) . . ?
C22 C21 Si1 120.99(18) . . ?
C26 C21 Si1 121.79(19) . . ?
C23 C22 C21 122.0(2) . . ?
C22 C23 C24 119.9(2) . . ?
C23 C24 C25 119.7(2) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C21 121.6(2) . . ?

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
C15 Si1 C1 C7 -108.9(2) . . . . ?
C21 Si1 C1 C7 10.0(2) . . . . ?
C6 Si1 C1 C7 128.6(2) . . . . ?
C15 Si1 C1 C2 72.6(2) . . . . ?
C21 Si1 C1 C2 -168.56(19) . . . . ?
C6 Si1 C1 C2 -50.0(2) . . . . ?
C7 C1 C2 C10 -0.5(4) . . . . ?
Si1 C1 C2 C10 178.02(19) . . . . ?
C7 C1 C2 C3 -176.6(2) . . . . ?
Si1 C1 C2 C3 2.0(3) . . . . ?
C10 C2 C3 C4 -98.4(3) . . . . ?
C1 C2 C3 C4 77.6(3) . . . . ?
C2 C3 C4 C5 -81.9(3) . . . . ?
C3 C4 C5 C11 -162.7(2) . . . . ?
C3 C4 C5 C6 14.8(4) . . . . ?
C11 C5 C6 C14 4.0(3) . . . . ?
C4 C5 C6 C14 -173.4(2) . . . . ?
C11 C5 C6 Si1 -173.69(19) . . . . ?
C4 C5 C6 Si1 8.9(4) . . . . ?
C15 Si1 C6 C14 86.1(2) . . . . ?
C1 Si1 C6 C14 -152.11(19) . . . . ?
C21 Si1 C6 C14 -35.2(2) . . . . ?
C15 Si1 C6 C5 -96.1(2) . . . . ?
C1 Si1 C6 C5 25.6(2) . . . . ?
C21 Si1 C6 C5 142.5(2) . . . . ?
C2 C1 C7 C8 1.0(4) . . . . ?
Si1 C1 C7 C8 -177.55(19) . . . . ?
C1 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C2 1.3(4) . . . . ?
C1 C2 C10 C9 -0.6(4) . . . . ?
C3 C2 C10 C9 175.5(2) . . . . ?
C6 C5 C11 C12 -2.9(4) . . . . ?
C4 C5 C11 C12 174.8(2) . . . . ?
C5 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C12 C13 C14 C6 -1.6(4) . . . . ?
C5 C6 C14 C13 -1.9(4) . . . . ?
Si1 C6 C14 C13 176.1(2) . . . . ?
C1 Si1 C15 C20 -129.8(2) . . . . ?
C21 Si1 C15 C20 113.6(2) . . . . ?
C6 Si1 C15 C20 -7.3(2) . . . . ?
C1 Si1 C15 C16 48.0(2) . . . . ?
C21 Si1 C15 C16 -68.6(2) . . . . ?
C6 Si1 C15 C16 170.53(19) . . . . ?
C20 C15 C16 C17 -2.1(4) . . . . ?
Si1 C15 C16 C17 180.0(2) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
Si1 C15 C20 C19 178.04(18) . . . . ?
C15 Si1 C21 C22 -165.5(2) . . . . ?
C1 Si1 C21 C22 75.9(2) . . . . ?
C6 Si1 C21 C22 -43.7(2) . . . . ?
C15 Si1 C21 C26 21.5(2) . . . . ?
C1 Si1 C21 C26 -97.0(2) . . . . ?
C6 Si1 C21 C26 143.4(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
Si1 C21 C22 C23 -173.8(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
Si1 C21 C26 C25 173.0(2) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_ydkr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2100088'
loop_
_audit_author_name
_audit_author_address
'Takuya Kuwabara'
;Ochanomizu University
Japan
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H60 Li2 O5 Si'
_chemical_formula_weight         734.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6771(12)
_cell_length_b                   23.008(2)
_cell_length_c                   16.8602(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.541(2)
_cell_angle_gamma                90
_cell_volume                     4095.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12082
_cell_measurement_theta_min      2.4432
_cell_measurement_theta_max      31.3022

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            32961
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9361
_reflns_number_gt                7798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+1.1341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0357(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9361
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.57865(3) 0.65052(2) 0.28627(2) 0.01619(11) Uani 1 1 d . . . . .
C1 C 0.65883(13) 0.61744(6) 0.37972(8) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.70923(13) 0.65555(6) 0.44712(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.64814(14) 0.70449(6) 0.47095(8) 0.0221(3) Uani 1 1 d . . . . .
H3 H 0.697317 0.725571 0.512971 0.027 Uiso 1 1 calc R U . . .
C4 C 0.52336(14) 0.73019(6) 0.44446(8) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.492952 0.751556 0.485890 0.026 Uiso 1 1 calc R U . . .
C5 C 0.43697(14) 0.73086(6) 0.37186(8) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.44834(13) 0.70125(6) 0.29741(8) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.71653(14) 0.56257(6) 0.37389(8) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.680303 0.537046 0.332440 0.027 Uiso 1 1 calc R U . . .
C8 C 0.82229(15) 0.54377(7) 0.42473(9) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.854005 0.505396 0.421559 0.033 Uiso 1 1 calc R U . . .
C9 C 0.88158(14) 0.58426(7) 0.48192(9) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.959140 0.573995 0.514105 0.032 Uiso 1 1 calc R U . . .
C10 C 0.83015(14) 0.63727(7) 0.49175(9) 0.0248(3) Uani 1 1 d . . . . .
H10 H 0.874854 0.663508 0.529264 0.030 Uiso 1 1 calc R U . . .
C11 C 0.32288(15) 0.76501(6) 0.37053(9) 0.0253(3) Uani 1 1 d . . . . .
H11 H 0.308078 0.783339 0.418777 0.030 Uiso 1 1 calc R U . . .
C12 C 0.23511(14) 0.77227(6) 0.30324(10) 0.0274(3) Uani 1 1 d . . . . .
H12 H 0.162096 0.795329 0.306068 0.033 Uiso 1 1 calc R U . . .
C13 C 0.25131(14) 0.74621(6) 0.23022(9) 0.0246(3) Uani 1 1 d . . . . .
H13 H 0.192285 0.752267 0.182951 0.030 Uiso 1 1 calc R U . . .
C14 C 0.35701(13) 0.71123(6) 0.22986(9) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.368306 0.692914 0.180919 0.025 Uiso 1 1 calc R U . . .
C15 C 0.70291(13) 0.69004(6) 0.23708(8) 0.0185(3) Uani 1 1 d . . . . .
C16 C 0.83217(13) 0.67950(6) 0.25956(8) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.858533 0.652018 0.300714 0.025 Uiso 1 1 calc R U . . .
C17 C 0.92344(14) 0.70829(7) 0.22316(9) 0.0242(3) Uani 1 1 d . . . . .
H17 H 1.010768 0.700752 0.240202 0.029 Uiso 1 1 calc R U . . .
C18 C 0.88709(15) 0.74783(7) 0.16223(9) 0.0265(3) Uani 1 1 d . . . . .
H18 H 0.949147 0.767621 0.137478 0.032 Uiso 1 1 calc R U . . .
C19 C 0.75984(16) 0.75829(7) 0.13771(10) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.734154 0.784734 0.095114 0.037 Uiso 1 1 calc R U . . .
C20 C 0.66926(15) 0.73024(7) 0.17516(9) 0.0270(3) Uani 1 1 d . . . . .
H20 H 0.582217 0.738556 0.158333 0.032 Uiso 1 1 calc R U . . .
C21 C 0.51932(13) 0.59107(6) 0.21188(8) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.60220(14) 0.56464(6) 0.16545(8) 0.0219(3) Uani 1 1 d . . . . .
H22 H 0.687395 0.577746 0.170518 0.026 Uiso 1 1 calc R U . . .
C23 C 0.56293(16) 0.51988(6) 0.11234(9) 0.0264(3) Uani 1 1 d . . . . .
H23 H 0.621332 0.502487 0.082141 0.032 Uiso 1 1 calc R U . . .
C24 C 0.43907(16) 0.50055(6) 0.10330(9) 0.0272(3) Uani 1 1 d . . . . .
H24 H 0.412014 0.470027 0.066804 0.033 Uiso 1 1 calc R U . . .
C25 C 0.35450(15) 0.52602(6) 0.14785(9) 0.0249(3) Uani 1 1 d . . . . .
H25 H 0.269064 0.513136 0.141571 0.030 Uiso 1 1 calc R U . . .
C26 C 0.39462(14) 0.57039(6) 0.20169(8) 0.0207(3) Uani 1 1 d . . . . .
H26 H 0.335963 0.587089 0.232309 0.025 Uiso 1 1 calc R U . . .
Li1 Li 0.5107(2) 0.63305(11) 0.47642(15) 0.0255(5) Uani 1 1 d . . . . .
O1 O 0.53479(10) 0.60857(5) 0.58740(6) 0.0317(3) Uani 1 1 d . . . . .
C27 C 0.65449(15) 0.61060(7) 0.63982(9) 0.0275(3) Uani 1 1 d . . . . .
H27 H 0.683542 0.651291 0.648289 0.033 Uiso 1 1 calc R U . . .
H27A H 0.719600 0.588519 0.616312 0.033 Uiso 1 1 calc R U . . .
C28 C 0.63244(16) 0.58353(7) 0.71837(9) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.683819 0.603005 0.764509 0.034 Uiso 1 1 calc R U . . .
H28A H 0.652847 0.541539 0.719853 0.034 Uiso 1 1 calc R U . . .
C29 C 0.49200(17) 0.59352(8) 0.71865(10) 0.0351(4) Uani 1 1 d . . . . .
H29 H 0.475681 0.632849 0.738628 0.042 Uiso 1 1 calc R U . . .
H29A H 0.456186 0.564161 0.751879 0.042 Uiso 1 1 calc R U . . .
C30 C 0.43794(16) 0.58695(8) 0.63043(10) 0.0331(4) Uani 1 1 d . . . . .
H30 H 0.419115 0.545668 0.617014 0.040 Uiso 1 1 calc R U . . .
H30A H 0.359111 0.609854 0.617224 0.040 Uiso 1 1 calc R U . . .
O2 O 0.34336(10) 0.59931(4) 0.44737(7) 0.0264(2) Uani 1 1 d . . . . .
C31 C 0.31944(15) 0.54250(6) 0.41268(9) 0.0272(3) Uani 1 1 d . . . . .
H31 H 0.327268 0.512453 0.455164 0.033 Uiso 1 1 calc R U . . .
H31A H 0.380682 0.533632 0.375656 0.033 Uiso 1 1 calc R U . . .
C32 C 0.18470(15) 0.54385(8) 0.36725(10) 0.0340(4) Uani 1 1 d . . . . .
H32 H 0.181991 0.528507 0.312161 0.041 Uiso 1 1 calc R U . . .
H32A H 0.126774 0.520669 0.395434 0.041 Uiso 1 1 calc R U . . .
C33 C 0.14915(15) 0.60790(8) 0.36577(10) 0.0348(4) Uani 1 1 d . . . . .
H33 H 0.174148 0.627810 0.318476 0.042 Uiso 1 1 calc R U . . .
H33A H 0.057153 0.613221 0.365834 0.042 Uiso 1 1 calc R U . . .
C34 C 0.22501(15) 0.62952(7) 0.44261(11) 0.0305(4) Uani 1 1 d . . . . .
H34 H 0.237751 0.672089 0.440672 0.037 Uiso 1 1 calc R U . . .
H34A H 0.182142 0.620109 0.489199 0.037 Uiso 1 1 calc R U . . .
Li2 Li 0.6283(3) 0.81490(12) 0.42196(16) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.81394(10) 0.82323(5) 0.44323(6) 0.0271(2) Uani 1 1 d . . . . .
C35 C 0.90272(15) 0.85932(7) 0.49323(10) 0.0299(3) Uani 1 1 d . . . . .
H35 H 0.890939 0.855434 0.550129 0.036 Uiso 1 1 calc R U . . .
H35A H 0.890813 0.900604 0.477327 0.036 Uiso 1 1 calc R U . . .
C36 C 1.03384(16) 0.83869(7) 0.48163(11) 0.0333(4) Uani 1 1 d . . . . .
H36 H 1.093566 0.840545 0.532439 0.040 Uiso 1 1 calc R U . . .
H36A H 1.067881 0.862025 0.440341 0.040 Uiso 1 1 calc R U . . .
C37 C 1.00949(16) 0.77620(7) 0.45420(12) 0.0366(4) Uani 1 1 d . . . . .
H37 H 1.075574 0.762064 0.423494 0.044 Uiso 1 1 calc R U . . .
H37A H 1.004783 0.749882 0.500122 0.044 Uiso 1 1 calc R U . . .
C38 C 0.88373(16) 0.78172(7) 0.40195(10) 0.0320(4) Uani 1 1 d . . . . .
H38 H 0.894157 0.796170 0.348013 0.038 Uiso 1 1 calc R U . . .
H38A H 0.839505 0.743796 0.396232 0.038 Uiso 1 1 calc R U . . .
O4 O 0.56610(11) 0.87364(5) 0.49374(7) 0.0290(3) Uani 1 1 d . . . . .
C39 C 0.45120(17) 0.90567(8) 0.46894(12) 0.0409(4) Uani 1 1 d . . . . .
H39 H 0.394991 0.884123 0.426989 0.049 Uiso 1 1 calc R U . . .
H39A H 0.470327 0.944138 0.447315 0.049 Uiso 1 1 calc R U . . .
C40 C 0.38898(18) 0.91260(9) 0.54345(13) 0.0477(5) Uani 1 1 d . . . . .
H40 H 0.338801 0.948892 0.541479 0.057 Uiso 1 1 calc R U . . .
H40A H 0.333354 0.879150 0.550509 0.057 Uiso 1 1 calc R U . . .
C41 C 0.50125(17) 0.91482(8) 0.60936(11) 0.0366(4) Uani 1 1 d . . . . .
H41 H 0.477349 0.903569 0.661775 0.044 Uiso 1 1 calc R U . . .
H41A H 0.540309 0.953931 0.613846 0.044 Uiso 1 1 calc R U . . .
C42 C 0.58849(16) 0.87035(7) 0.58012(9) 0.0304(3) Uani 1 1 d . . . . .
H42 H 0.678019 0.879453 0.600779 0.037 Uiso 1 1 calc R U . . .
H42A H 0.569066 0.830903 0.598355 0.037 Uiso 1 1 calc R U . . .
O5 O 0.59689(11) 0.85939(5) 0.32330(7) 0.0365(3) Uani 1 1 d . . . . .
C43 C 0.50056(17) 0.85670(7) 0.25443(10) 0.0329(4) Uani 1 1 d . . . . .
H43 H 0.419913 0.841987 0.269073 0.05(2) Uiso 0.254(7) 1 calc R . P A 1
H43A H 0.526856 0.831283 0.212475 0.12(5) Uiso 0.254(7) 1 calc R . P A 1
H43B H 0.417583 0.868685 0.268533 0.072(11) Uiso 0.746(7) 1 calc R . P A 2
H43C H 0.492941 0.816765 0.232368 0.065(10) Uiso 0.746(7) 1 calc R . P A 2
C44 C 0.5428(3) 0.89786(13) 0.19521(16) 0.0403(9) Uani 0.746(7) 1 d . . P A 2
H44 H 0.469766 0.913996 0.158791 0.048 Uiso 0.746(7) 1 calc R U P A 2
H44A H 0.601457 0.878841 0.163017 0.048 Uiso 0.746(7) 1 calc R U P A 2
C45 C 0.6098(8) 0.9448(3) 0.2499(4) 0.0468(14) Uani 0.746(7) 1 d . . P A 2
H45 H 0.674442 0.964987 0.223529 0.056 Uiso 0.746(7) 1 calc R U P A 2
H45A H 0.548574 0.973730 0.264419 0.056 Uiso 0.746(7) 1 calc R U P A 2
C46 C 0.6693(6) 0.9125(2) 0.3211(3) 0.0373(10) Uani 0.746(7) 1 d . . P A 2
H46 H 0.758798 0.903578 0.316887 0.045 Uiso 0.746(7) 1 calc R U P A 2
H46A H 0.666669 0.935681 0.370316 0.045 Uiso 0.746(7) 1 calc R U P A 2
C47 C 0.4875(8) 0.9180(3) 0.2267(5) 0.036(2) Uani 0.254(7) 1 d . . P A 1
H47 H 0.441864 0.941664 0.262241 0.043 Uiso 0.254(7) 1 calc R U P A 1
H47A H 0.442318 0.920482 0.171066 0.043 Uiso 0.254(7) 1 calc R U P A 1
C48 C 0.624(2) 0.9376(11) 0.2313(15) 0.081(9) Uani 0.254(7) 1 d . . P A 1
H48 H 0.633650 0.979686 0.242912 0.098 Uiso 0.254(7) 1 calc R U P A 1
H48A H 0.658532 0.928663 0.181259 0.098 Uiso 0.254(7) 1 calc R U P A 1
C49 C 0.689(2) 0.9003(11) 0.3025(14) 0.106(9) Uani 0.254(7) 1 d . . P A 1
H49 H 0.762350 0.879466 0.287048 0.127 Uiso 0.254(7) 1 calc R U P A 1
H49A H 0.718615 0.925576 0.348990 0.127 Uiso 0.254(7) 1 calc R U P A 1


_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 1.8424(14) . ?
Si1 C6 1.8470(14) . ?
Si1 C15 1.8976(14) . ?
Si1 C21 1.8999(14) . ?
C1 C7 1.415(2) . ?
C1 C2 1.4724(19) . ?
C1 Li1 2.460(3) . ?
C2 C3 1.390(2) . ?
C2 C10 1.457(2) . ?
C2 Li1 2.305(3) . ?
C3 C4 1.465(2) . ?
C3 Li1 2.214(3) . ?
C3 Li2 2.670(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 Li2 2.307(3) . ?
C4 Li1 2.308(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.447(2) . ?
C5 C6 1.4490(19) . ?
C6 C14 1.4039(19) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.370(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3971(19) . ?
C15 C20 1.401(2) . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.4002(19) . ?
C21 C22 1.4040(19) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Li1 O1 1.934(3) . ?
Li1 O2 1.943(3) . ?
O1 C30 1.4374(18) . ?
O1 C27 1.4427(18) . ?
C27 C28 1.513(2) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 C29 1.518(2) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.521(2) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
O2 C34 1.4339(18) . ?
O2 C31 1.4394(17) . ?
C31 C32 1.526(2) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 C33 1.521(3) . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 C34 1.507(2) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
Li2 O5 1.940(3) . ?
Li2 O3 1.970(3) . ?
Li2 O4 1.993(3) . ?
O3 C35 1.4357(18) . ?
O3 C38 1.4511(19) . ?
C35 C36 1.518(2) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.521(2) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.498(3) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
O4 C39 1.439(2) . ?
O4 C42 1.4423(19) . ?
C39 C40 1.514(3) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.510(3) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 C42 1.515(2) . ?
C41 H41 0.9900 . ?
C41 H41A 0.9900 . ?
C42 H42 0.9900 . ?
C42 H42A 0.9900 . ?
O5 C43 1.4336(19) . ?
O5 C49 1.44(2) . ?
O5 C46 1.450(6) . ?
C43 C47 1.487(7) . ?
C43 C44 1.493(3) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C44 C45 1.527(7) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C45 C46 1.473(10) . ?
C45 H45 0.9900 . ?
C45 H45A 0.9900 . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C48 1.52(3) . ?
C47 H47 0.9900 . ?
C47 H47A 0.9900 . ?
C48 C49 1.55(3) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C6 115.81(6) . . ?
C1 Si1 C15 107.79(6) . . ?
C6 Si1 C15 109.14(6) . . ?
C1 Si1 C21 109.52(6) . . ?
C6 Si1 C21 109.87(6) . . ?
C15 Si1 C21 104.05(6) . . ?
C7 C1 C2 118.17(12) . . ?
C7 C1 Si1 117.46(10) . . ?
C2 C1 Si1 118.95(10) . . ?
C7 C1 Li1 120.38(11) . . ?
C2 C1 Li1 66.35(9) . . ?
Si1 C1 Li1 104.10(9) . . ?
C3 C2 C10 120.17(13) . . ?
C3 C2 C1 124.89(13) . . ?
C10 C2 C1 114.90(13) . . ?
C3 C2 Li1 68.54(10) . . ?
C10 C2 Li1 126.66(11) . . ?
C1 C2 Li1 77.84(10) . . ?
C2 C3 C4 133.09(13) . . ?
C2 C3 Li1 75.70(11) . . ?
C4 C3 Li1 74.58(10) . . ?
C2 C3 Li2 134.45(11) . . ?
C4 C3 Li2 59.68(9) . . ?
Li1 C3 Li2 134.15(11) . . ?
C2 C3 H3 113.5 . . ?
C4 C3 H3 113.5 . . ?
Li1 C3 H3 130.1 . . ?
Li2 C3 H3 75.8 . . ?
C5 C4 C3 135.43(13) . . ?
C5 C4 Li2 96.79(11) . . ?
C3 C4 Li2 87.08(11) . . ?
C5 C4 Li1 99.15(11) . . ?
C3 C4 Li1 67.67(10) . . ?
Li2 C4 Li1 154.56(12) . . ?
C5 C4 H4 112.3 . . ?
C3 C4 H4 112.3 . . ?
Li2 C4 H4 84.9 . . ?
Li1 C4 H4 106.9 . . ?
C4 C5 C11 117.20(13) . . ?
C4 C5 C6 127.93(13) . . ?
C11 C5 C6 114.87(13) . . ?
C14 C6 C5 119.24(13) . . ?
C14 C6 Si1 117.63(10) . . ?
C5 C6 Si1 123.13(10) . . ?
C8 C7 C1 124.08(14) . . ?
C8 C7 H7 118.0 . . ?
C1 C7 H7 118.0 . . ?
C7 C8 C9 117.18(14) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C10 C9 C8 121.63(14) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C2 122.67(14) . . ?
C9 C10 H10 118.7 . . ?
C2 C10 H10 118.7 . . ?
C12 C11 C5 123.34(14) . . ?
C12 C11 H11 118.3 . . ?
C5 C11 H11 118.3 . . ?
C11 C12 C13 121.08(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 117.28(14) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C13 C14 C6 123.99(14) . . ?
C13 C14 H14 118.0 . . ?
C6 C14 H14 118.0 . . ?
C16 C15 C20 116.76(13) . . ?
C16 C15 Si1 121.67(10) . . ?
C20 C15 Si1 121.56(11) . . ?
C17 C16 C15 121.68(13) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 120.13(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.45(14) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.20(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.76(14) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C26 C21 C22 116.81(13) . . ?
C26 C21 Si1 122.91(10) . . ?
C22 C21 Si1 120.25(10) . . ?
C23 C22 C21 121.73(14) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 120.15(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.57(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.09(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.64(14) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O1 Li1 O2 96.46(12) . . ?
O1 Li1 C3 105.24(12) . . ?
O2 Li1 C3 151.20(15) . . ?
O1 Li1 C2 106.17(12) . . ?
O2 Li1 C2 151.16(14) . . ?
C3 Li1 C2 35.75(6) . . ?
O1 Li1 C4 120.27(13) . . ?
O2 Li1 C4 114.30(13) . . ?
C3 Li1 C4 37.75(7) . . ?
C2 Li1 C4 69.21(9) . . ?
O1 Li1 C1 126.33(13) . . ?
O2 Li1 C1 115.60(12) . . ?
C3 Li1 C1 65.53(8) . . ?
C2 Li1 C1 35.81(6) . . ?
C4 Li1 C1 85.47(9) . . ?
C30 O1 C27 109.89(11) . . ?
C30 O1 Li1 125.94(12) . . ?
C27 O1 Li1 124.16(12) . . ?
O1 C27 C28 106.50(13) . . ?
O1 C27 H27 110.4 . . ?
C28 C27 H27 110.4 . . ?
O1 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
H27 C27 H27A 108.6 . . ?
C27 C28 C29 102.87(13) . . ?
C27 C28 H28 111.2 . . ?
C29 C28 H28 111.2 . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
H28 C28 H28A 109.1 . . ?
C28 C29 C30 102.33(13) . . ?
C28 C29 H29 111.3 . . ?
C30 C29 H29 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29A 111.3 . . ?
H29 C29 H29A 109.2 . . ?
O1 C30 C29 105.20(13) . . ?
O1 C30 H30 110.7 . . ?
C29 C30 H30 110.7 . . ?
O1 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
H30 C30 H30A 108.8 . . ?
C34 O2 C31 108.41(11) . . ?
C34 O2 Li1 126.17(12) . . ?
C31 O2 Li1 124.49(12) . . ?
O2 C31 C32 106.41(12) . . ?
O2 C31 H31 110.4 . . ?
C32 C31 H31 110.4 . . ?
O2 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
H31 C31 H31A 108.6 . . ?
C33 C32 C31 104.02(13) . . ?
C33 C32 H32 111.0 . . ?
C31 C32 H32 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
H32 C32 H32A 109.0 . . ?
C34 C33 C32 101.82(13) . . ?
C34 C33 H33 111.4 . . ?
C32 C33 H33 111.4 . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33A 111.4 . . ?
H33 C33 H33A 109.3 . . ?
O2 C34 C33 104.17(13) . . ?
O2 C34 H34 110.9 . . ?
C33 C34 H34 110.9 . . ?
O2 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
H34 C34 H34A 108.9 . . ?
O5 Li2 O3 98.39(13) . . ?
O5 Li2 O4 97.59(13) . . ?
O3 Li2 O4 103.92(13) . . ?
O5 Li2 C4 124.08(14) . . ?
O3 Li2 C4 123.52(14) . . ?
O4 Li2 C4 105.02(12) . . ?
O5 Li2 C3 139.74(14) . . ?
O3 Li2 C3 90.28(11) . . ?
O4 Li2 C3 118.40(12) . . ?
C4 Li2 C3 33.24(6) . . ?
C35 O3 C38 108.72(12) . . ?
C35 O3 Li2 136.20(12) . . ?
C38 O3 Li2 115.02(12) . . ?
O3 C35 C36 106.54(13) . . ?
O3 C35 H35 110.4 . . ?
C36 C35 H35 110.4 . . ?
O3 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
H35 C35 H35A 108.6 . . ?
C35 C36 C37 102.44(13) . . ?
C35 C36 H36 111.3 . . ?
C37 C36 H36 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36A 111.3 . . ?
H36 C36 H36A 109.2 . . ?
C38 C37 C36 101.33(14) . . ?
C38 C37 H37 111.5 . . ?
C36 C37 H37 111.5 . . ?
C38 C37 H37A 111.5 . . ?
C36 C37 H37A 111.5 . . ?
H37 C37 H37A 109.3 . . ?
O3 C38 C37 104.66(12) . . ?
O3 C38 H38 110.8 . . ?
C37 C38 H38 110.8 . . ?
O3 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
H38 C38 H38A 108.9 . . ?
C39 O4 C42 109.06(13) . . ?
C39 O4 Li2 121.17(13) . . ?
C42 O4 Li2 123.87(12) . . ?
O4 C39 C40 105.84(15) . . ?
O4 C39 H39 110.6 . . ?
C40 C39 H39 110.6 . . ?
O4 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
H39 C39 H39A 108.7 . . ?
C41 C40 C39 102.47(15) . . ?
C41 C40 H40 111.3 . . ?
C39 C40 H40 111.3 . . ?
C41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
H40 C40 H40A 109.2 . . ?
C40 C41 C42 101.36(15) . . ?
C40 C41 H41 111.5 . . ?
C42 C41 H41 111.5 . . ?
C40 C41 H41A 111.5 . . ?
C42 C41 H41A 111.5 . . ?
H41 C41 H41A 109.3 . . ?
O4 C42 C41 105.99(13) . . ?
O4 C42 H42 110.5 . . ?
C41 C42 H42 110.5 . . ?
O4 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
H42 C42 H42A 108.7 . . ?
C43 O5 C49 105.2(7) . . ?
C43 O5 C46 109.7(3) . . ?
C43 O5 Li2 133.14(12) . . ?
C49 O5 Li2 121.2(7) . . ?
C46 O5 Li2 116.2(3) . . ?
O5 C43 C47 103.7(3) . . ?
O5 C43 C44 105.23(15) . . ?
O5 C43 H43 111.0 . . ?
C47 C43 H43 111.0 . . ?
O5 C43 H43A 111.0 . . ?
C47 C43 H43A 111.0 . . ?
H43 C43 H43A 109.0 . . ?
O5 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
O5 C43 H43C 110.7 . . ?
C44 C43 H43C 110.7 . . ?
H43B C43 H43C 108.8 . . ?
C43 C44 C45 101.9(3) . . ?
C43 C44 H44 111.4 . . ?
C45 C44 H44 111.4 . . ?
C43 C44 H44A 111.4 . . ?
C45 C44 H44A 111.4 . . ?
H44 C44 H44A 109.3 . . ?
C46 C45 C44 104.1(4) . . ?
C46 C45 H45 110.9 . . ?
C44 C45 H45 110.9 . . ?
C46 C45 H45A 110.9 . . ?
C44 C45 H45A 110.9 . . ?
H45 C45 H45A 109.0 . . ?
O5 C46 C45 106.2(4) . . ?
O5 C46 H46 110.5 . . ?
C45 C46 H46 110.5 . . ?
O5 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
H46 C46 H46A 108.7 . . ?
C43 C47 C48 102.7(11) . . ?
C43 C47 H47 111.2 . . ?
C48 C47 H47 111.2 . . ?
C43 C47 H47A 111.2 . . ?
C48 C47 H47A 111.2 . . ?
H47 C47 H47A 109.1 . . ?
C47 C48 C49 100.8(17) . . ?
C47 C48 H48 111.6 . . ?
C49 C48 H48 111.6 . . ?
C47 C48 H48A 111.6 . . ?
C49 C48 H48A 111.6 . . ?
H48 C48 H48A 109.4 . . ?
O5 C49 C48 108.2(14) . . ?
O5 C49 H49 110.1 . . ?
C48 C49 H49 110.1 . . ?
O5 C49 H49A 110.1 . . ?
C48 C49 H49A 110.1 . . ?
H49 C49 H49A 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Si1 C1 C7 153.15(10) . . . . ?
C15 Si1 C1 C7 -84.32(12) . . . . ?
C21 Si1 C1 C7 28.27(13) . . . . ?
C6 Si1 C1 C2 -53.27(12) . . . . ?
C15 Si1 C1 C2 69.26(12) . . . . ?
C21 Si1 C1 C2 -178.15(10) . . . . ?
C6 Si1 C1 Li1 17.24(10) . . . . ?
C15 Si1 C1 Li1 139.77(8) . . . . ?
C21 Si1 C1 Li1 -107.64(9) . . . . ?
C7 C1 C2 C3 -165.73(13) . . . . ?
Si1 C1 C2 C3 40.87(18) . . . . ?
Li1 C1 C2 C3 -52.67(14) . . . . ?
C7 C1 C2 C10 11.91(18) . . . . ?
Si1 C1 C2 C10 -141.48(11) . . . . ?
Li1 C1 C2 C10 124.98(13) . . . . ?
C7 C1 C2 Li1 -113.07(14) . . . . ?
Si1 C1 C2 Li1 93.54(11) . . . . ?
C10 C2 C3 C4 -173.02(14) . . . . ?
C1 C2 C3 C4 4.5(2) . . . . ?
Li1 C2 C3 C4 -52.12(16) . . . . ?
C10 C2 C3 Li1 -120.90(14) . . . . ?
C1 C2 C3 Li1 56.64(14) . . . . ?
C10 C2 C3 Li2 99.90(17) . . . . ?
C1 C2 C3 Li2 -82.6(2) . . . . ?
Li1 C2 C3 Li2 -139.20(16) . . . . ?
C2 C3 C4 C5 -27.6(3) . . . . ?
Li1 C3 C4 C5 -80.10(18) . . . . ?
Li2 C3 C4 C5 96.72(18) . . . . ?
C2 C3 C4 Li2 -124.32(17) . . . . ?
Li1 C3 C4 Li2 -176.82(11) . . . . ?
C2 C3 C4 Li1 52.50(17) . . . . ?
Li2 C3 C4 Li1 176.82(11) . . . . ?
C3 C4 C5 C11 -177.09(15) . . . . ?
Li2 C4 C5 C11 -84.35(14) . . . . ?
Li1 C4 C5 C11 115.54(13) . . . . ?
C3 C4 C5 C6 2.9(3) . . . . ?
Li2 C4 C5 C6 95.63(15) . . . . ?
Li1 C4 C5 C6 -64.48(16) . . . . ?
C4 C5 C6 C14 -174.82(13) . . . . ?
C11 C5 C6 C14 5.16(18) . . . . ?
C4 C5 C6 Si1 5.0(2) . . . . ?
C11 C5 C6 Si1 -175.06(10) . . . . ?
C1 Si1 C6 C14 -157.72(10) . . . . ?
C15 Si1 C6 C14 80.47(12) . . . . ?
C21 Si1 C6 C14 -33.01(12) . . . . ?
C1 Si1 C6 C5 22.49(14) . . . . ?
C15 Si1 C6 C5 -99.31(12) . . . . ?
C21 Si1 C6 C5 147.20(11) . . . . ?
C2 C1 C7 C8 -4.1(2) . . . . ?
Si1 C1 C7 C8 149.70(13) . . . . ?
Li1 C1 C7 C8 -81.77(18) . . . . ?
C1 C7 C8 C9 -5.3(2) . . . . ?
C7 C8 C9 C10 6.2(2) . . . . ?
C8 C9 C10 C2 2.4(2) . . . . ?
C3 C2 C10 C9 166.34(14) . . . . ?
C1 C2 C10 C9 -11.4(2) . . . . ?
Li1 C2 C10 C9 81.78(19) . . . . ?
C4 C5 C11 C12 176.06(14) . . . . ?
C6 C5 C11 C12 -3.9(2) . . . . ?
C5 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C12 C13 C14 C6 -0.9(2) . . . . ?
C5 C6 C14 C13 -3.0(2) . . . . ?
Si1 C6 C14 C13 177.18(11) . . . . ?
C1 Si1 C15 C16 16.05(13) . . . . ?
C6 Si1 C15 C16 142.59(11) . . . . ?
C21 Si1 C15 C16 -100.18(12) . . . . ?
C1 Si1 C15 C20 -165.42(12) . . . . ?
C6 Si1 C15 C20 -38.88(13) . . . . ?
C21 Si1 C15 C20 78.35(13) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
Si1 C15 C16 C17 179.65(11) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C18 C19 C20 C15 -1.3(3) . . . . ?
C16 C15 C20 C19 0.1(2) . . . . ?
Si1 C15 C20 C19 -178.49(13) . . . . ?
C1 Si1 C21 C26 96.94(12) . . . . ?
C6 Si1 C21 C26 -31.32(13) . . . . ?
C15 Si1 C21 C26 -148.05(11) . . . . ?
C1 Si1 C21 C22 -81.41(12) . . . . ?
C6 Si1 C21 C22 150.33(11) . . . . ?
C15 Si1 C21 C22 33.60(12) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
Si1 C21 C22 C23 178.01(11) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
Si1 C21 C26 C25 -178.74(10) . . . . ?
C30 O1 C27 C28 5.15(17) . . . . ?
Li1 O1 C27 C28 -175.93(14) . . . . ?
O1 C27 C28 C29 -25.70(16) . . . . ?
C27 C28 C29 C30 35.36(16) . . . . ?
C27 O1 C30 C29 17.68(18) . . . . ?
Li1 O1 C30 C29 -161.21(14) . . . . ?
C28 C29 C30 O1 -33.03(17) . . . . ?
C34 O2 C31 C32 13.73(16) . . . . ?
Li1 O2 C31 C32 -155.82(13) . . . . ?
O2 C31 C32 C33 11.21(17) . . . . ?
C31 C32 C33 C34 -30.22(16) . . . . ?
C31 O2 C34 C33 -33.54(16) . . . . ?
Li1 O2 C34 C33 135.78(14) . . . . ?
C32 C33 C34 O2 39.12(15) . . . . ?
C38 O3 C35 C36 0.09(17) . . . . ?
Li2 O3 C35 C36 176.92(15) . . . . ?
O3 C35 C36 C37 -24.06(18) . . . . ?
C35 C36 C37 C38 37.82(17) . . . . ?
C35 O3 C38 C37 24.55(16) . . . . ?
Li2 O3 C38 C37 -153.03(13) . . . . ?
C36 C37 C38 O3 -38.63(16) . . . . ?
C42 O4 C39 C40 -10.53(18) . . . . ?
Li2 O4 C39 C40 143.40(15) . . . . ?
O4 C39 C40 C41 31.01(19) . . . . ?
C39 C40 C41 C42 -38.37(18) . . . . ?
C39 O4 C42 C41 -14.32(17) . . . . ?
Li2 O4 C42 C41 -167.39(14) . . . . ?
C40 C41 C42 O4 33.02(17) . . . . ?
C49 O5 C43 C47 -39.3(15) . . . . ?
Li2 O5 C43 C47 148.7(5) . . . . ?
C46 O5 C43 C44 19.7(3) . . . . ?
Li2 O5 C43 C44 -172.2(2) . . . . ?
O5 C43 C44 C45 -33.3(4) . . . . ?
C43 C44 C45 C46 34.9(6) . . . . ?
C43 O5 C46 C45 3.0(5) . . . . ?
Li2 O5 C46 C45 -167.4(4) . . . . ?
C44 C45 C46 O5 -23.8(6) . . . . ?
O5 C43 C47 C48 44.5(13) . . . . ?
C43 C47 C48 C49 -31.1(18) . . . . ?
C43 O5 C49 C48 19(2) . . . . ?
Li2 O5 C49 C48 -167.9(13) . . . . ?
C47 C48 C49 O5 8(2) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.053

