# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_exp_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2402953'
loop_
_audit_author_name
_audit_author_address
'Masaichi Saito'
;Saitama University
Japan
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        KM040-6
_chemical_formula_moiety         'C34 H52 Br2 Si3'
_chemical_formula_sum            'C34 H52 Br2 Si3'
_chemical_formula_weight         704.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   25.3003(8)
_cell_length_b                   8.7240(2)
_cell_length_c                   34.4836(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.683(4)
_cell_angle_gamma                90
_cell_volume                     7210.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      2.3030
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24321
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000HE'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Hybrid photon counting detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'AFC11L: Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku HyPix-6000HE'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 30/50/150um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                12144
_reflns_number_total             13377
_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 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 4552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.089(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.043
_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)+(0.0444P)²+0.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C39(H39), C32(H32), C8(H8), C63(H63), C66(H66), C60(H60),
 C11(H11), C5(H5), C29(H29), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C55(H55), C53(H53), C15(H15), C19(H19), C59(H59), C18(H18),
 C16(H16), C52(H52), C25(H25), C17(H17), C56(H56), C50(H50), C58(H58), C57(H57),
  C51(H51), C21(H21), C24(H24), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C6(H6A,H6B,H6C), C41(H41A,H41B,
 H41C), C13(H13A,H13B,H13C), C62(H62A,H62B,H62C), C40(H40A,H40B,H40C), C7(H7A,
 H7B,H7C), C12(H12A,H12B,H12C), C67(H67A,H67B,H67C), C47(H47A,H47B,H47C),
 C31(H31A,H31B,H31C), C46(H46A,H46B,H46C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C33(H33A,
 H33B,H33C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br2 Br 0.80461(2) -0.00511(5) 0.58408(2) 0.02977(12) Uani 1 1 d . . . . .
Br1 Br 0.77440(2) 0.32328(6) 0.51861(2) 0.02931(12) Uani 1 1 d . . . . .
Br3 Br 0.29458(2) 0.70085(6) 0.53091(2) 0.03030(12) Uani 1 1 d . . . . .
Br4 Br 0.31051(2) 1.04103(5) 0.59157(2) 0.02973(12) Uani 1 1 d . . . . .
Si4 Si 0.30099(5) 0.78931(14) 0.59234(4) 0.0167(2) Uani 1 1 d . . . . .
Si1 Si 0.78906(5) 0.24474(13) 0.58206(4) 0.0169(3) Uani 1 1 d . . . . .
Si5 Si 0.43504(5) 0.67835(13) 0.63575(4) 0.0169(2) Uani 1 1 d . . . . .
Si6 Si 0.16547(5) 0.79063(15) 0.59252(4) 0.0202(3) Uani 1 1 d . . . . .
Si2 Si 0.92190(5) 0.37364(13) 0.62073(4) 0.0177(3) Uani 1 1 d . . . . .
Si3 Si 0.65742(5) 0.21422(15) 0.58569(4) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.81908(17) 0.4259(5) 0.64168(12) 0.0178(9) Uani 1 1 d . . . . .
C4 C 0.73132(17) 0.2957(5) 0.60158(12) 0.0181(9) Uani 1 1 d . . . . .
C1 C 0.84637(16) 0.3537(5) 0.61908(12) 0.0168(9) Uani 1 1 d . . . . .
C37 C 0.26809(17) 0.6411(5) 0.64276(12) 0.0168(9) Uani 1 1 d . . . . .
C48 C 0.35442(16) 0.4932(5) 0.68475(13) 0.0185(9) Uani 1 1 d . . . . .
C54 C 0.24034(17) 0.5724(5) 0.67096(13) 0.0193(10) Uani 1 1 d . . . . .
C3 C 0.75703(16) 0.3886(5) 0.63335(13) 0.0165(9) Uani 1 1 d . . . . .
C42 C 0.47829(16) 0.7411(5) 0.68864(13) 0.0219(10) Uani 1 1 d . . . . .
H42 H 0.474639 0.657021 0.707320 0.026 Uiso 1 1 calc R U . . .
C14 C 0.84277(16) 0.5454(5) 0.67323(13) 0.0188(9) Uani 1 1 d . . . . .
C49 C 0.33935(17) 0.3408(5) 0.67545(14) 0.0217(10) Uani 1 1 d . . . . .
H49 H 0.313589 0.315388 0.649470 0.026 Uiso 1 1 calc R U . . .
C55 C 0.20300(17) 0.4523(5) 0.65949(15) 0.0223(10) Uani 1 1 d . . . . .
H55 H 0.196571 0.404242 0.633661 0.027 Uiso 1 1 calc R U . . .
C53 C 0.39069(17) 0.5274(6) 0.72361(13) 0.0242(10) Uani 1 1 d . . . . .
H53 H 0.400528 0.630999 0.730954 0.029 Uiso 1 1 calc R U . . .
C15 C 0.82469(17) 0.6975(5) 0.66533(13) 0.0216(9) Uani 1 1 d . . . . .
H15 H 0.797204 0.722441 0.640047 0.026 Uiso 1 1 calc R U . . .
C45 C 0.44559(18) 0.8052(5) 0.59375(14) 0.0251(10) Uani 1 1 d . . . . .
H45 H 0.408928 0.807052 0.571298 0.030 Uiso 1 1 calc R U . . .
C38 C 0.24203(16) 0.7332(5) 0.61061(12) 0.0177(9) Uani 1 1 d . . . . .
C39 C 0.45670(18) 0.4765(5) 0.62682(14) 0.0232(10) Uani 1 1 d . . . . .
H39 H 0.489790 0.489932 0.617265 0.028 Uiso 1 1 calc R U . . .
C20 C 0.73153(17) 0.4531(5) 0.66357(14) 0.0219(10) Uani 1 1 d . . . . .
C32 C 0.65059(19) 0.0790(6) 0.54125(15) 0.0293(11) Uani 1 1 d . . . . .
H32 H 0.689030 0.038896 0.545335 0.035 Uiso 1 1 calc R U . . .
C19 C 0.88157(17) 0.5121(6) 0.71104(13) 0.0220(10) Uani 1 1 d . . . . .
H19 H 0.893259 0.409039 0.717505 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4596(2) 0.8863(6) 0.70511(15) 0.0295(11) Uani 1 1 d . . . . .
H44A H 0.465470 0.975066 0.689587 0.044 Uiso 1 1 calc R U . . .
H44B H 0.481345 0.898928 0.734073 0.044 Uiso 1 1 calc R U . . .
H44C H 0.419879 0.878102 0.702279 0.044 Uiso 1 1 calc R U . . .
C43 C 0.54087(17) 0.7480(6) 0.69326(15) 0.0315(12) Uani 1 1 d . . . . .
H43A H 0.552032 0.652219 0.683202 0.047 Uiso 1 1 calc R U . . .
H43B H 0.562624 0.761776 0.722179 0.047 Uiso 1 1 calc R U . . .
H43C H 0.547768 0.834268 0.677326 0.047 Uiso 1 1 calc R U . . .
C59 C 0.25095(17) 0.6353(6) 0.70977(13) 0.0233(10) Uani 1 1 d . . . . .
H59 H 0.277927 0.714453 0.718560 0.028 Uiso 1 1 calc R U . . .
C8 C 0.94032(19) 0.5792(5) 0.61285(14) 0.0240(10) Uani 1 1 d . . . . .
H8 H 0.973118 0.572621 0.602705 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6325(2) 0.1581(7) 0.49904(16) 0.0463(15) Uani 1 1 d . . . . .
H34A H 0.592637 0.182776 0.490989 0.069 Uiso 1 1 calc R U . . .
H34B H 0.639309 0.089151 0.478710 0.069 Uiso 1 1 calc R U . . .
H34C H 0.653989 0.252618 0.500583 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8941(2) 0.6531(5) 0.57823(15) 0.0332(12) Uani 1 1 d . . . . .
H10A H 0.861004 0.667303 0.586791 0.050 Uiso 1 1 calc R U . . .
H10B H 0.884668 0.586747 0.554040 0.050 Uiso 1 1 calc R U . . .
H10C H 0.906731 0.752880 0.571558 0.050 Uiso 1 1 calc R U . . .
C18 C 0.90347(19) 0.6261(7) 0.73940(14) 0.0311(12) Uani 1 1 d . . . . .
H18 H 0.930624 0.601439 0.764853 0.037 Uiso 1 1 calc R U . . .
C16 C 0.84612(18) 0.8109(6) 0.69356(15) 0.0297(11) Uani 1 1 d . . . . .
H16 H 0.833568 0.913441 0.687518 0.036 Uiso 1 1 calc R U . . .
C63 C 0.14585(18) 0.8371(6) 0.63976(14) 0.0287(11) Uani 1 1 d . . . . .
H63 H 0.159875 0.749180 0.658920 0.034 Uiso 1 1 calc R U . . .
C52 C 0.41245(19) 0.4120(7) 0.75154(15) 0.0331(12) Uani 1 1 d . . . . .
H52 H 0.437465 0.437016 0.777834 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7488(2) 0.3991(7) 0.70328(14) 0.0320(12) Uani 1 1 d . . . . .
H25 H 0.776979 0.322910 0.711514 0.038 Uiso 1 1 calc R U . . .
C66 C 0.1559(2) 0.9633(6) 0.55833(16) 0.0344(12) Uani 1 1 d . . . . .
H66 H 0.186626 1.035183 0.572929 0.041 Uiso 1 1 calc R U . . .
C17 C 0.88588(19) 0.7773(6) 0.73082(16) 0.0323(12) Uani 1 1 d . . . . .
H17 H 0.900917 0.856144 0.750216 0.039 Uiso 1 1 calc R U . . .
C9 C 0.95899(19) 0.6820(6) 0.65041(15) 0.0308(11) Uani 1 1 d . . . . .
H9A H 0.970575 0.781676 0.642803 0.046 Uiso 1 1 calc R U . . .
H9B H 0.990431 0.634115 0.671337 0.046 Uiso 1 1 calc R U . . .
H9C H 0.927977 0.696391 0.661282 0.046 Uiso 1 1 calc R U . . .
C60 C 0.12373(18) 0.6177(6) 0.56573(14) 0.0277(11) Uani 1 1 d . . . . .
H60 H 0.118406 0.551666 0.587887 0.033 Uiso 1 1 calc R U . . .
C35 C 0.35842(16) 0.6887(5) 0.63158(12) 0.0169(8) Uani 1 1 d . . . . .
C61 C 0.1546(2) 0.5189(6) 0.54341(15) 0.0342(12) Uani 1 1 d . . . . .
H61A H 0.162527 0.579805 0.522049 0.051 Uiso 1 1 calc R U . . .
H61B H 0.131352 0.430728 0.530903 0.051 Uiso 1 1 calc R U . . .
H61C H 0.189718 0.482564 0.562956 0.051 Uiso 1 1 calc R U . . .
C56 C 0.1750(2) 0.4018(6) 0.68553(17) 0.0332(12) Uani 1 1 d . . . . .
H56 H 0.149071 0.319801 0.677310 0.040 Uiso 1 1 calc R U . . .
C11 C 0.93109(18) 0.2561(5) 0.57668(14) 0.0229(10) Uani 1 1 d . . . . .
H11 H 0.894132 0.256605 0.554529 0.027 Uiso 1 1 calc R U . . .
C6 C 1.03084(17) 0.3042(7) 0.67478(16) 0.0347(12) Uani 1 1 d . . . . .
H6A H 1.036601 0.223175 0.656862 0.052 Uiso 1 1 calc R U . . .
H6B H 1.054195 0.284066 0.703032 0.052 Uiso 1 1 calc R U . . .
H6C H 1.041046 0.403452 0.665913 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4124(2) 0.4006(6) 0.59108(15) 0.0315(11) Uani 1 1 d . . . . .
H41A H 0.378535 0.383651 0.598435 0.047 Uiso 1 1 calc R U . . .
H41B H 0.426487 0.302034 0.584872 0.047 Uiso 1 1 calc R U . . .
H41C H 0.403810 0.467287 0.566992 0.047 Uiso 1 1 calc R U . . .
C36 C 0.33027(17) 0.6129(5) 0.65313(12) 0.0170(9) Uani 1 1 d . . . . .
C5 C 0.96940(17) 0.3072(6) 0.67248(13) 0.0230(10) Uani 1 1 d . . . . .
H5 H 0.966627 0.387564 0.692422 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9460(2) 0.0875(6) 0.58709(17) 0.0345(12) Uani 1 1 d . . . . .
H13A H 0.984090 0.080376 0.606147 0.052 Uiso 1 1 calc R U . . .
H13B H 0.943375 0.031077 0.561974 0.052 Uiso 1 1 calc R U . . .
H13C H 0.919919 0.043253 0.599803 0.052 Uiso 1 1 calc R U . . .
C50 C 0.36147(19) 0.2257(6) 0.70364(15) 0.0291(11) Uani 1 1 d . . . . .
H50 H 0.351261 0.121972 0.696738 0.035 Uiso 1 1 calc R U . . .
C58 C 0.22309(19) 0.5847(6) 0.73565(15) 0.0326(13) Uani 1 1 d . . . . .
H58 H 0.230610 0.629390 0.761992 0.039 Uiso 1 1 calc R U . . .
C57 C 0.1842(2) 0.4690(6) 0.72320(16) 0.0335(13) Uani 1 1 d . . . . .
H57 H 0.163883 0.435872 0.740550 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6029(2) 0.3690(6) 0.57198(17) 0.0373(13) Uani 1 1 d . . . . .
H29 H 0.605609 0.421801 0.598287 0.045 Uiso 1 1 calc R U . . .
C62 C 0.06526(19) 0.6542(6) 0.53703(16) 0.0389(13) Uani 1 1 d . . . . .
H62A H 0.046306 0.722237 0.550950 0.058 Uiso 1 1 calc R U . . .
H62B H 0.043954 0.558871 0.529352 0.058 Uiso 1 1 calc R U . . .
H62C H 0.067985 0.704791 0.512373 0.058 Uiso 1 1 calc R U . . .
C51 C 0.39838(19) 0.2612(6) 0.74180(16) 0.0347(13) Uani 1 1 d . . . . .
H51 H 0.413866 0.182323 0.761094 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6477(2) 0.0940(7) 0.62902(16) 0.0411(14) Uani 1 1 d . . . . .
H26 H 0.619146 0.015156 0.615347 0.049 Uiso 1 1 calc R U . . .
C21 C 0.69133(19) 0.5674(6) 0.65249(17) 0.0302(12) Uani 1 1 d . . . . .
H21 H 0.679514 0.606671 0.625372 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4765(2) 0.3703(6) 0.66373(16) 0.0327(12) Uani 1 1 d . . . . .
H40A H 0.507624 0.418390 0.684911 0.049 Uiso 1 1 calc R U . . .
H40B H 0.488928 0.272914 0.655409 0.049 Uiso 1 1 calc R U . . .
H40C H 0.445774 0.351314 0.674605 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9526(2) 0.1568(6) 0.68814(15) 0.0336(12) Uani 1 1 d . . . . .
H7A H 0.912945 0.160496 0.685681 0.050 Uiso 1 1 calc R U . . .
H7B H 0.974906 0.142199 0.716910 0.050 Uiso 1 1 calc R U . . .
H7C H 0.959189 0.071222 0.671840 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9738(2) 0.3240(6) 0.55765(16) 0.0346(12) Uani 1 1 d . . . . .
H12A H 0.962150 0.427556 0.547473 0.052 Uiso 1 1 calc R U . . .
H12B H 0.975560 0.258907 0.534925 0.052 Uiso 1 1 calc R U . . .
H12C H 1.010700 0.328371 0.578517 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7244(2) 0.4575(8) 0.73132(17) 0.0482(18) Uani 1 1 d . . . . .
H24 H 0.735991 0.419858 0.758610 0.058 Uiso 1 1 calc R U . . .
C67 C 0.1640(2) 0.9332(7) 0.51697(16) 0.0416(14) Uani 1 1 d . . . . .
H67A H 0.200044 0.883026 0.521242 0.062 Uiso 1 1 calc R U . . .
H67B H 0.163064 1.030650 0.502636 0.062 Uiso 1 1 calc R U . . .
H67C H 0.133967 0.866590 0.500492 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4594(2) 0.9729(6) 0.60652(17) 0.0350(12) Uani 1 1 d . . . . .
H47A H 0.432723 1.011880 0.619378 0.052 Uiso 1 1 calc R U . . .
H47B H 0.457096 1.034683 0.582287 0.052 Uiso 1 1 calc R U . . .
H47C H 0.497279 0.979247 0.626040 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6095(3) 0.4925(7) 0.54361(18) 0.0509(15) Uani 1 1 d . . . . .
H31A H 0.648892 0.521619 0.550960 0.076 Uiso 1 1 calc R U . . .
H31B H 0.587341 0.582102 0.545955 0.076 Uiso 1 1 calc R U . . .
H31C H 0.596536 0.454537 0.515383 0.076 Uiso 1 1 calc R U . . .
C46 C 0.4881(2) 0.7458(6) 0.57443(17) 0.0414(14) Uani 1 1 d . . . . .
H46A H 0.524236 0.731674 0.595750 0.062 Uiso 1 1 calc R U . . .
H46B H 0.492083 0.819973 0.554204 0.062 Uiso 1 1 calc R U . . .
H46C H 0.475333 0.647463 0.560920 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6685(2) 0.6237(7) 0.6811(2) 0.0445(16) Uani 1 1 d . . . . .
H22 H 0.641487 0.703191 0.673594 0.053 Uiso 1 1 calc R U . . .
C30 C 0.54379(19) 0.2990(7) 0.55653(17) 0.0466(15) Uani 1 1 d . . . . .
H30A H 0.538957 0.243634 0.530891 0.070 Uiso 1 1 calc R U . . .
H30B H 0.515969 0.381016 0.551765 0.070 Uiso 1 1 calc R U . . .
H30C H 0.538915 0.227876 0.577118 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7006(3) 0.0036(7) 0.65090(18) 0.0552(17) Uani 1 1 d . . . . .
H27A H 0.712850 -0.052599 0.630695 0.083 Uiso 1 1 calc R U . . .
H27B H 0.692806 -0.069027 0.670057 0.083 Uiso 1 1 calc R U . . .
H27C H 0.730067 0.074509 0.665990 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6252(3) 0.1732(8) 0.65898(18) 0.0545(17) Uani 1 1 d . . . . .
H28A H 0.650304 0.256845 0.672311 0.082 Uiso 1 1 calc R U . . .
H28B H 0.622348 0.099664 0.679703 0.082 Uiso 1 1 calc R U . . .
H28C H 0.588127 0.214960 0.644508 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6845(2) 0.5664(8) 0.7201(2) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.667557 0.603299 0.739195 0.065 Uiso 1 1 calc R U . . .
C65 C 0.0831(2) 0.8446(9) 0.63267(17) 0.0539(17) Uani 1 1 d . . . . .
H65A H 0.076507 0.857649 0.658966 0.081 Uiso 1 1 calc R U . . .
H65B H 0.065520 0.749376 0.619708 0.081 Uiso 1 1 calc R U . . .
H65C H 0.067083 0.931570 0.614786 0.081 Uiso 1 1 calc R U . . .
C68 C 0.1022(3) 1.0535(8) 0.5519(2) 0.0626(19) Uani 1 1 d . . . . .
H68A H 0.070264 0.991506 0.536004 0.094 Uiso 1 1 calc R U . . .
H68B H 0.103495 1.148290 0.536954 0.094 Uiso 1 1 calc R U . . .
H68C H 0.098189 1.078704 0.578489 0.094 Uiso 1 1 calc R U . . .
C33 C 0.6139(3) -0.0624(7) 0.5385(2) 0.0578(18) Uani 1 1 d . . . . .
H33A H 0.627767 -0.121800 0.563848 0.087 Uiso 1 1 calc R U . . .
H33B H 0.614877 -0.125993 0.515296 0.087 Uiso 1 1 calc R U . . .
H33C H 0.575383 -0.030106 0.534506 0.087 Uiso 1 1 calc R U . . .
C64 C 0.1759(3) 0.9772(7) 0.66208(18) 0.0516(16) Uani 1 1 d . . . . .
H64A H 0.163045 1.068214 0.644991 0.077 Uiso 1 1 calc R U . . .
H64B H 0.216139 0.964785 0.667829 0.077 Uiso 1 1 calc R U . . .
H64C H 0.167815 0.989387 0.687886 0.077 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
Br2 Si1 2.2121(12) . ?
Br1 Si1 2.2077(12) . ?
Br3 Si4 2.2112(12) . ?
Br4 Si4 2.2103(13) . ?
Si4 C38 1.861(4) . ?
Si4 C35 1.858(4) . ?
Si1 C4 1.848(4) . ?
Si1 C1 1.857(4) . ?
Si5 C42 1.883(4) . ?
Si5 C45 1.908(5) . ?
Si5 C39 1.898(5) . ?
Si5 C35 1.900(4) . ?
Si6 C38 1.902(4) . ?
Si6 C63 1.893(5) . ?
Si6 C66 1.880(5) . ?
Si6 C60 1.902(5) . ?
Si2 C1 1.902(4) . ?
Si2 C8 1.894(5) . ?
Si2 C11 1.908(4) . ?
Si2 C5 1.895(4) . ?
Si3 C4 1.909(4) . ?
Si3 C32 1.898(5) . ?
Si3 C29 1.879(5) . ?
Si3 C26 1.904(5) . ?
C2 C1 1.351(6) . ?
C2 C3 1.537(6) . ?
C2 C14 1.487(6) . ?
C4 C3 1.350(6) . ?
C37 C54 1.495(6) . ?
C37 C38 1.357(6) . ?
C37 C36 1.518(6) . ?
C48 C49 1.392(7) . ?
C48 C53 1.393(6) . ?
C48 C36 1.492(6) . ?
C54 C55 1.381(6) . ?
C54 C59 1.391(6) . ?
C3 C20 1.500(6) . ?
C42 H42 1.0000 . ?
C42 C44 1.524(6) . ?
C42 C43 1.541(6) . ?
C14 C15 1.402(6) . ?
C14 C19 1.389(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.536(7) . ?
C45 C46 1.526(6) . ?
C39 H39 1.0000 . ?
C39 C41 1.526(6) . ?
C39 C40 1.523(7) . ?
C20 C25 1.380(7) . ?
C20 C21 1.387(7) . ?
C32 H32 1.0000 . ?
C32 C34 1.542(7) . ?
C32 C33 1.529(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C58 1.375(6) . ?
C8 H8 1.0000 . ?
C8 C10 1.522(7) . ?
C8 C9 1.521(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.393(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(7) . ?
C63 H63 1.0000 . ?
C63 C65 1.528(6) . ?
C63 C64 1.513(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.376(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(7) . ?
C66 H66 1.0000 . ?
C66 C67 1.527(7) . ?
C66 C68 1.524(7) . ?
C17 H17 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.527(7) . ?
C60 C62 1.527(6) . ?
C35 C36 1.355(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.376(8) . ?
C11 H11 1.0000 . ?
C11 C13 1.532(7) . ?
C11 C12 1.550(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.531(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C7 1.530(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.383(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.379(7) . ?
C57 H57 0.9500 . ?
C29 H29 1.0000 . ?
C29 C31 1.500(8) . ?
C29 C30 1.545(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C51 H51 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.528(8) . ?
C26 C28 1.500(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.349(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.368(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 H23 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Si4 Br3 108.07(5) . . ?
C38 Si4 Br3 114.32(14) . . ?
C38 Si4 Br4 111.57(14) . . ?
C35 Si4 Br3 109.45(13) . . ?
C35 Si4 Br4 114.54(14) . . ?
C35 Si4 C38 98.84(19) . . ?
Br1 Si1 Br2 107.99(5) . . ?
C4 Si1 Br2 112.27(14) . . ?
C4 Si1 Br1 112.63(14) . . ?
C4 Si1 C1 99.24(19) . . ?
C1 Si1 Br2 113.00(13) . . ?
C1 Si1 Br1 111.65(14) . . ?
C42 Si5 C45 112.8(2) . . ?
C42 Si5 C39 108.6(2) . . ?
C42 Si5 C35 108.78(18) . . ?
C39 Si5 C45 107.3(2) . . ?
C39 Si5 C35 111.9(2) . . ?
C35 Si5 C45 107.61(19) . . ?
C38 Si6 C60 107.4(2) . . ?
C63 Si6 C38 107.12(19) . . ?
C63 Si6 C60 109.3(2) . . ?
C66 Si6 C38 109.3(2) . . ?
C66 Si6 C63 110.6(2) . . ?
C66 Si6 C60 113.0(2) . . ?
C1 Si2 C11 107.73(19) . . ?
C8 Si2 C1 111.94(19) . . ?
C8 Si2 C11 107.2(2) . . ?
C8 Si2 C5 108.3(2) . . ?
C5 Si2 C1 109.16(19) . . ?
C5 Si2 C11 112.5(2) . . ?
C32 Si3 C4 106.90(19) . . ?
C32 Si3 C26 106.9(2) . . ?
C29 Si3 C4 112.1(2) . . ?
C29 Si3 C32 112.0(2) . . ?
C29 Si3 C26 109.0(2) . . ?
C26 Si3 C4 109.9(2) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 C14 126.0(4) . . ?
C14 C2 C3 115.7(3) . . ?
Si1 C4 Si3 128.4(2) . . ?
C3 C4 Si1 102.0(3) . . ?
C3 C4 Si3 129.0(3) . . ?
Si1 C1 Si2 128.5(2) . . ?
C2 C1 Si1 101.8(3) . . ?
C2 C1 Si2 129.4(3) . . ?
C54 C37 C36 116.7(4) . . ?
C38 C37 C54 124.2(4) . . ?
C38 C37 C36 119.0(4) . . ?
C49 C48 C53 118.3(4) . . ?
C49 C48 C36 118.9(4) . . ?
C53 C48 C36 122.9(4) . . ?
C55 C54 C37 122.6(4) . . ?
C55 C54 C59 118.6(4) . . ?
C59 C54 C37 118.8(4) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 C20 125.9(4) . . ?
C20 C3 C2 115.6(4) . . ?
Si5 C42 H42 105.4 . . ?
C44 C42 Si5 116.7(3) . . ?
C44 C42 H42 105.4 . . ?
C44 C42 C43 111.2(4) . . ?
C43 C42 Si5 111.7(3) . . ?
C43 C42 H42 105.4 . . ?
C15 C14 C2 119.4(4) . . ?
C19 C14 C2 122.6(4) . . ?
C19 C14 C15 118.0(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(5) . . ?
C56 C55 H55 119.9 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.5(5) . . ?
C52 C53 H53 119.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
Si5 C45 H45 106.0 . . ?
C47 C45 Si5 114.2(3) . . ?
C47 C45 H45 106.0 . . ?
C46 C45 Si5 115.1(3) . . ?
C46 C45 H45 106.0 . . ?
C46 C45 C47 108.7(4) . . ?
Si4 C38 Si6 131.5(2) . . ?
C37 C38 Si4 101.5(3) . . ?
C37 C38 Si6 127.0(3) . . ?
Si5 C39 H39 105.1 . . ?
C41 C39 Si5 111.0(3) . . ?
C41 C39 H39 105.1 . . ?
C40 C39 Si5 117.6(3) . . ?
C40 C39 H39 105.1 . . ?
C40 C39 C41 111.8(4) . . ?
C25 C20 C3 119.5(4) . . ?
C25 C20 C21 119.3(5) . . ?
C21 C20 C3 121.3(4) . . ?
Si3 C32 H32 105.7 . . ?
C34 C32 Si3 114.0(4) . . ?
C34 C32 H32 105.7 . . ?
C33 C32 Si3 116.6(4) . . ?
C33 C32 H32 105.7 . . ?
C33 C32 C34 108.1(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
Si2 C8 H8 105.4 . . ?
C10 C8 Si2 110.5(3) . . ?
C10 C8 H8 105.4 . . ?
C9 C8 Si2 117.4(3) . . ?
C9 C8 H8 105.4 . . ?
C9 C8 C10 111.7(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
Si6 C63 H63 105.6 . . ?
C65 C63 Si6 114.6(3) . . ?
C65 C63 H63 105.6 . . ?
C64 C63 Si6 112.6(4) . . ?
C64 C63 H63 105.6 . . ?
C64 C63 C65 111.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52 119.6 . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
Si6 C66 H66 105.3 . . ?
C67 C66 Si6 114.8(4) . . ?
C67 C66 H66 105.3 . . ?
C68 C66 Si6 115.8(4) . . ?
C68 C66 H66 105.3 . . ?
C68 C66 C67 109.4(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C60 H60 106.0 . . ?
C61 C60 Si6 113.5(3) . . ?
C61 C60 H60 106.0 . . ?
C62 C60 Si6 114.9(4) . . ?
C62 C60 H60 106.0 . . ?
C62 C60 C61 109.7(4) . . ?
Si4 C35 Si5 128.2(2) . . ?
C36 C35 Si4 101.8(3) . . ?
C36 C35 Si5 129.7(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
Si2 C11 H11 106.4 . . ?
C13 C11 Si2 114.4(3) . . ?
C13 C11 H11 106.4 . . ?
C13 C11 C12 108.3(4) . . ?
C12 C11 Si2 114.3(3) . . ?
C12 C11 H11 106.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C48 C36 C37 115.9(3) . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 C48 125.3(4) . . ?
Si2 C5 H5 105.7 . . ?
C6 C5 Si2 112.4(3) . . ?
C6 C5 H5 105.7 . . ?
C7 C5 Si2 115.5(3) . . ?
C7 C5 C6 111.0(4) . . ?
C7 C5 H5 105.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C56 C57 C58 119.6(5) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
Si3 C29 H29 105.8 . . ?
C31 C29 Si3 117.1(4) . . ?
C31 C29 H29 105.8 . . ?
C31 C29 C30 110.9(5) . . ?
C30 C29 Si3 110.7(4) . . ?
C30 C29 H29 105.8 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C51 C50 119.3(5) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
Si3 C26 H26 105.3 . . ?
C27 C26 Si3 111.1(3) . . ?
C27 C26 H26 105.3 . . ?
C28 C26 Si3 117.4(5) . . ?
C28 C26 H26 105.3 . . ?
C28 C26 C27 111.3(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 Si1 C4 Si3 -52.1(3) . . . . ?
Br2 Si1 C4 C3 120.0(3) . . . . ?
Br2 Si1 C1 Si2 63.5(3) . . . . ?
Br2 Si1 C1 C2 -122.2(3) . . . . ?
Br1 Si1 C4 Si3 70.1(3) . . . . ?
Br1 Si1 C4 C3 -117.9(3) . . . . ?
Br1 Si1 C1 Si2 -58.4(3) . . . . ?
Br1 Si1 C1 C2 115.8(3) . . . . ?
Br3 Si4 C38 Si6 -68.6(3) . . . . ?
Br3 Si4 C38 C37 113.9(3) . . . . ?
Br3 Si4 C35 Si5 58.2(3) . . . . ?
Br3 Si4 C35 C36 -115.5(3) . . . . ?
Br4 Si4 C38 Si6 54.4(3) . . . . ?
Br4 Si4 C38 C37 -123.1(3) . . . . ?
Br4 Si4 C35 Si5 -63.3(3) . . . . ?
Br4 Si4 C35 C36 123.0(3) . . . . ?
Si4 C35 C36 C37 -5.3(4) . . . . ?
Si4 C35 C36 C48 170.0(4) . . . . ?
Si1 C4 C3 C2 2.5(4) . . . . ?
Si1 C4 C3 C20 -173.6(4) . . . . ?
Si5 C35 C36 C37 -178.8(3) . . . . ?
Si5 C35 C36 C48 -3.6(6) . . . . ?
Si3 C4 C3 C2 174.4(3) . . . . ?
Si3 C4 C3 C20 -1.6(7) . . . . ?
C2 C3 C20 C25 -67.2(5) . . . . ?
C2 C3 C20 C21 112.1(5) . . . . ?
C2 C14 C15 C16 -179.3(4) . . . . ?
C2 C14 C19 C18 178.9(4) . . . . ?
C4 Si1 C1 Si2 -177.4(3) . . . . ?
C4 Si1 C1 C2 -3.1(3) . . . . ?
C4 Si3 C32 C34 -87.0(4) . . . . ?
C4 Si3 C32 C33 145.9(4) . . . . ?
C4 Si3 C29 C31 47.8(5) . . . . ?
C4 Si3 C29 C30 176.2(3) . . . . ?
C4 C3 C20 C25 108.9(5) . . . . ?
C4 C3 C20 C21 -71.7(6) . . . . ?
C1 Si1 C4 Si3 -171.7(3) . . . . ?
C1 Si1 C4 C3 0.3(3) . . . . ?
C1 Si2 C8 C10 -43.6(4) . . . . ?
C1 Si2 C8 C9 86.0(4) . . . . ?
C1 Si2 C5 C6 174.2(4) . . . . ?
C1 Si2 C5 C7 45.3(4) . . . . ?
C1 C2 C3 C4 -5.7(6) . . . . ?
C1 C2 C3 C20 170.8(4) . . . . ?
C1 C2 C14 C15 109.5(5) . . . . ?
C1 C2 C14 C19 -72.0(6) . . . . ?
C37 C54 C55 C56 -174.5(4) . . . . ?
C37 C54 C59 C58 174.6(4) . . . . ?
C48 C49 C50 C51 1.0(7) . . . . ?
C48 C53 C52 C51 -0.7(7) . . . . ?
C54 C37 C38 Si4 175.3(3) . . . . ?
C54 C37 C38 Si6 -2.4(6) . . . . ?
C54 C37 C36 C48 12.6(5) . . . . ?
C54 C37 C36 C35 -171.7(4) . . . . ?
C54 C55 C56 C57 -0.7(7) . . . . ?
C54 C59 C58 C57 0.5(7) . . . . ?
C3 C2 C1 Si1 5.0(4) . . . . ?
C3 C2 C1 Si2 179.2(3) . . . . ?
C3 C2 C14 C15 -67.6(5) . . . . ?
C3 C2 C14 C19 110.9(4) . . . . ?
C3 C20 C25 C24 -179.0(4) . . . . ?
C3 C20 C21 C22 179.7(4) . . . . ?
C42 Si5 C39 C41 162.3(3) . . . . ?
C42 Si5 C39 C40 31.8(4) . . . . ?
C42 Si5 C35 Si4 126.7(3) . . . . ?
C42 Si5 C35 C36 -61.3(4) . . . . ?
C14 C2 C1 Si1 -172.1(4) . . . . ?
C14 C2 C1 Si2 2.1(7) . . . . ?
C14 C2 C3 C4 171.8(4) . . . . ?
C14 C2 C3 C20 -11.8(5) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C14 C19 C18 C17 1.5(7) . . . . ?
C49 C48 C53 C52 2.2(6) . . . . ?
C49 C48 C36 C37 67.9(5) . . . . ?
C49 C48 C36 C35 -107.4(5) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C55 C54 C59 C58 -3.1(7) . . . . ?
C55 C56 C57 C58 -2.0(7) . . . . ?
C53 C48 C49 C50 -2.3(6) . . . . ?
C53 C48 C36 C37 -110.8(4) . . . . ?
C53 C48 C36 C35 73.8(6) . . . . ?
C53 C52 C51 C50 -0.7(8) . . . . ?
C15 C14 C19 C18 -2.6(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C45 Si5 C42 C44 73.3(4) . . . . ?
C45 Si5 C42 C43 -56.2(4) . . . . ?
C45 Si5 C39 C41 -75.5(4) . . . . ?
C45 Si5 C39 C40 154.0(3) . . . . ?
C45 Si5 C35 Si4 4.3(3) . . . . ?
C45 Si5 C35 C36 176.2(4) . . . . ?
C38 Si4 C35 Si5 178.0(3) . . . . ?
C38 Si4 C35 C36 4.3(3) . . . . ?
C38 Si6 C63 C65 -164.6(4) . . . . ?
C38 Si6 C63 C64 66.0(4) . . . . ?
C38 Si6 C66 C67 69.2(4) . . . . ?
C38 Si6 C66 C68 -161.8(4) . . . . ?
C38 C37 C54 C55 73.6(6) . . . . ?
C38 C37 C54 C59 -104.0(5) . . . . ?
C38 C37 C36 C48 -171.4(4) . . . . ?
C38 C37 C36 C35 4.3(6) . . . . ?
C39 Si5 C42 C44 -168.0(3) . . . . ?
C39 Si5 C42 C43 62.6(4) . . . . ?
C39 Si5 C35 Si4 -113.3(3) . . . . ?
C39 Si5 C35 C36 58.6(4) . . . . ?
C20 C25 C24 C23 -0.4(8) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C32 Si3 C29 C31 -72.4(5) . . . . ?
C32 Si3 C29 C30 56.0(4) . . . . ?
C19 C14 C15 C16 2.2(6) . . . . ?
C19 C18 C17 C16 0.2(8) . . . . ?
C59 C54 C55 C56 3.2(6) . . . . ?
C59 C58 C57 C56 2.1(7) . . . . ?
C8 Si2 C5 C6 -63.8(4) . . . . ?
C8 Si2 C5 C7 167.4(3) . . . . ?
C63 Si6 C66 C67 -173.1(3) . . . . ?
C63 Si6 C66 C68 -44.1(5) . . . . ?
C25 C20 C21 C22 -1.0(7) . . . . ?
C25 C24 C23 C22 -1.6(9) . . . . ?
C66 Si6 C63 C65 76.4(5) . . . . ?
C66 Si6 C63 C64 -53.0(4) . . . . ?
C60 Si6 C63 C65 -48.6(5) . . . . ?
C60 Si6 C63 C64 -178.0(4) . . . . ?
C60 Si6 C66 C67 -50.3(4) . . . . ?
C60 Si6 C66 C68 78.7(5) . . . . ?
C35 Si4 C38 Si6 175.3(3) . . . . ?
C35 Si4 C38 C37 -2.2(3) . . . . ?
C35 Si5 C42 C44 -46.0(4) . . . . ?
C35 Si5 C42 C43 -175.5(3) . . . . ?
C35 Si5 C39 C41 42.2(4) . . . . ?
C35 Si5 C39 C40 -88.2(4) . . . . ?
C11 Si2 C8 C10 74.3(4) . . . . ?
C11 Si2 C8 C9 -156.0(3) . . . . ?
C11 Si2 C5 C6 54.6(4) . . . . ?
C11 Si2 C5 C7 -74.2(4) . . . . ?
C36 C37 C54 C55 -110.6(4) . . . . ?
C36 C37 C54 C59 71.8(5) . . . . ?
C36 C37 C38 Si4 -0.4(4) . . . . ?
C36 C37 C38 Si6 -178.1(3) . . . . ?
C36 C48 C49 C50 178.9(4) . . . . ?
C36 C48 C53 C52 -179.1(4) . . . . ?
C5 Si2 C8 C10 -164.0(3) . . . . ?
C5 Si2 C8 C9 -34.4(4) . . . . ?
C29 Si3 C32 C34 36.2(4) . . . . ?
C29 Si3 C32 C33 -91.0(4) . . . . ?
C26 Si3 C32 C34 155.4(4) . . . . ?
C26 Si3 C32 C33 28.2(5) . . . . ?
C26 Si3 C29 C31 169.6(4) . . . . ?
C26 Si3 C29 C30 -61.9(4) . . . . ?
C21 C20 C25 C24 1.7(7) . . . . ?
C21 C22 C23 C24 2.4(8) . . . . ?


_olex2_exptl_crystal_mounting_method 'Loop 150 ?5m'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_masa1604_a
_database_code_depnum_ccdc_archive 'CCDC 2402954'
loop_
_audit_author_name
_audit_author_address
'Masaichi Saito'
;Saitama University
Japan
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT215_masa1604_a          
;
PROBLEM: Disordered C24       has ADP max/min Ratio .....        4.7 Note
RESPONSE: This is caued by highly disordered solvent molecules of THF.
;
# Added during the CSD deposition process: Friday 15 November 2024 05:49 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 Li2 O2 Si3'
_chemical_formula_weight         703.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0061 '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'
Si Si 0.0828 0.0712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.4817(14)
_cell_length_b                   12.5178(12)
_cell_length_c                   12.8080(11)
_cell_angle_alpha                90
_cell_angle_beta                 118.074(4)
_cell_angle_gamma                90
_cell_volume                     2190.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1532
_cell_measurement_theta_min      2.5571
_cell_measurement_theta_max      19.4256

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_detector                 'PHOTON III 7'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measurement_method       'φ and ω'
_diffrn_reflns_number            13155
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_full        25.111
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3908
_reflns_number_gt                3413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX5 (Bruker 2022)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2016)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2016)'
_computing_structure_solution    'XT, VERSION 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'XCIF-2014/2 (Bruker, 2014)'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+0.5484P] 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_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3908
_refine_ls_number_parameters     264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.4516(2) 0.4157(3) 0.3842(3) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.3216(4) 0.7515(4) 0.2433(4) 0.0613(14) Uani 1 1 d . . . . .
H7 H 0.2557 0.7756 0.2076 0.074 Uiso 1 1 calc R U . . .
C8 C 0.3494(3) 0.6608(3) 0.3148(4) 0.0414(11) Uani 1 1 d . . . . .
H8 H 0.3016 0.6235 0.3271 0.050 Uiso 1 1 calc R U . . .
Si1 Si 0.5000 0.30794(11) 0.5000 0.0331(4) Uani 1 2 d S T P . .
Li1 Li 0.6145(4) 0.4461(6) 0.4919(5) 0.0332(15) Uani 1 1 d . . . . .
Si2 Si 0.38796(7) 0.37821(9) 0.22354(8) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.4731(2) 0.5211(3) 0.4365(3) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.4450(2) 0.6238(3) 0.3685(3) 0.0266(8) Uani 1 1 d . . . . .
C4 C 0.5123(3) 0.6835(3) 0.3521(3) 0.0377(10) Uani 1 1 d . . . . .
H4 H 0.5792 0.6628 0.3909 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4844(4) 0.7737(4) 0.2800(5) 0.0593(14) Uani 1 1 d . . . . .
H5 H 0.5324 0.8130 0.2697 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3907(4) 0.8058(4) 0.2248(4) 0.0626(15) Uani 1 1 d . . . . .
H6 H 0.3721 0.8657 0.1732 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3958(3) 0.4865(4) 0.1246(3) 0.0410(11) Uani 1 1 d . . . . .
H9 H 0.3747 0.5540 0.1478 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5004(4) 0.5066(4) 0.1465(4) 0.0570(14) Uani 1 1 d . . . . .
H10 H 0.5442 0.5119 0.2318 0.086 Uiso 1 1 calc R U . . .
H10A H 0.5027 0.5735 0.1081 0.086 Uiso 1 1 calc R U . . .
H10B H 0.5214 0.4474 0.1138 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3279(4) 0.4736(5) -0.0089(4) 0.0654(16) Uani 1 1 d . . . . .
H11 H 0.2599 0.4676 -0.0238 0.098 Uiso 1 1 calc R U . . .
H11A H 0.3460 0.4090 -0.0372 0.098 Uiso 1 1 calc R U . . .
H11B H 0.3344 0.5360 -0.0509 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2526(3) 0.3477(4) 0.1673(4) 0.0509(13) Uani 1 1 d . . . . .
H12 H 0.2260 0.3275 0.0822 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1922(3) 0.4424(5) 0.1696(5) 0.0667(15) Uani 1 1 d . . . . .
H13 H 0.2113 0.4615 0.2518 0.100 Uiso 1 1 calc R U . . .
H13A H 0.1226 0.4235 0.1288 0.100 Uiso 1 1 calc R U . . .
H13B H 0.2036 0.5034 0.1297 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2346(4) 0.2518(5) 0.2283(5) 0.0673(16) Uani 1 1 d . . . . .
H14 H 0.2619 0.2664 0.3131 0.101 Uiso 1 1 calc R U . . .
H14A H 0.2663 0.1885 0.2166 0.101 Uiso 1 1 calc R U . . .
H14B H 0.1640 0.2391 0.1942 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4430(4) 0.2459(4) 0.2073(5) 0.0539(13) Uani 1 1 d . . . . .
H15 H 0.4336 0.1947 0.2611 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3899(5) 0.1957(6) 0.0844(6) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.4145 0.1231 0.0871 0.129 Uiso 1 1 calc R U . . .
H16A H 0.4016 0.2387 0.0283 0.129 Uiso 1 1 calc R U . . .
H16B H 0.3195 0.1931 0.0588 0.129 Uiso 1 1 calc R U . . .
C17 C 0.5520(4) 0.2453(5) 0.2474(5) 0.0711(16) Uani 1 1 d . . . . .
H17 H 0.5877 0.2654 0.3311 0.107 Uiso 1 1 calc R U . . .
H17A H 0.5667 0.2965 0.2000 0.107 Uiso 1 1 calc R U . . .
H17B H 0.5721 0.1735 0.2369 0.107 Uiso 1 1 calc R U . . .
O1 O 0.72933(19) 0.4732(2) 0.4815(3) 0.0403(7) Uani 1 1 d . . . . .
C18 C 0.7570(7) 0.5655(7) 0.4304(10) 0.040(2) Uani 0.5 1 d . . P A 1
H18 H 0.7806 0.6258 0.4871 0.048 Uiso 0.5 1 calc R U P A 1
H19 H 0.7003 0.5900 0.3563 0.048 Uiso 0.5 1 calc R U P A 1
C19 C 0.8378(7) 0.5246(10) 0.4061(10) 0.048(2) Uani 0.5 1 d . . P A 1
H20 H 0.8107 0.4953 0.3250 0.058 Uiso 0.5 1 calc R U P A 1
H21 H 0.8849 0.5821 0.4160 0.058 Uiso 0.5 1 calc R U P A 1
C20 C 0.885(2) 0.440(3) 0.495(2) 0.057(6) Uani 0.5 1 d . . P A 1
H22 H 0.9334 0.4704 0.5720 0.068 Uiso 0.5 1 calc R U P A 1
H23 H 0.9174 0.3868 0.4687 0.068 Uiso 0.5 1 calc R U P A 1
C21 C 0.8012(8) 0.3905(10) 0.5060(11) 0.048(3) Uani 0.5 1 d . . P A 1
H24 H 0.7726 0.3313 0.4486 0.057 Uiso 0.5 1 calc R U P A 1
H25 H 0.8239 0.3618 0.5867 0.057 Uiso 0.5 1 calc R U P A 1
C23 C 0.8888(7) 0.5276(9) 0.5365(11) 0.057(3) Uani 0.5 1 d . . P A 2
H26 H 0.9251 0.5872 0.5241 0.068 Uiso 0.5 1 calc R U P A 2
H27 H 0.9295 0.4964 0.6159 0.068 Uiso 0.5 1 calc R U P A 2
C22 C 0.7914(7) 0.5644(8) 0.5222(12) 0.052(3) Uani 0.5 1 d . . P A 2
H28 H 0.7976 0.5897 0.5987 0.063 Uiso 0.5 1 calc R U P A 2
H29 H 0.7650 0.6233 0.4639 0.063 Uiso 0.5 1 calc R U P A 2
C25 C 0.7682(9) 0.3944(13) 0.4338(14) 0.074(5) Uani 0.5 1 d . . P A 2
H30 H 0.7218 0.3788 0.3501 0.089 Uiso 0.5 1 calc R U P A 2
H31 H 0.7836 0.3273 0.4800 0.089 Uiso 0.5 1 calc R U P A 2
C24 C 0.8618(19) 0.448(3) 0.445(3) 0.089(10) Uani 0.5 1 d . . P A 2
H32 H 0.9148 0.3948 0.4675 0.106 Uiso 0.5 1 calc R U P A 2
H33 H 0.8493 0.4817 0.3696 0.106 Uiso 0.5 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
C1 C2 1.446(5) . ?
C1 Si2 1.875(3) . ?
C1 Si1 1.881(4) . ?
C1 Li1 2.265(7) . ?
C1 Li1 2.289(7) 2_656 ?
C7 C6 1.380(8) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 C3 1.386(5) . ?
C8 H8 0.9500 . ?
Si1 C1 1.881(4) 2_656 ?
Si1 Li1 2.513(7) 2_656 ?
Si1 Li1 2.513(7) . ?
Li1 O1 1.875(6) . ?
Li1 C2 2.171(7) . ?
Li1 C2 2.176(7) 2_656 ?
Li1 C1 2.289(7) 2_656 ?
Si2 C9 1.898(4) . ?
Si2 C12 1.907(4) . ?
Si2 C15 1.918(5) . ?
C2 C2 1.438(6) 2_656 ?
C2 C3 1.497(5) . ?
C2 Li1 2.176(7) 2_656 ?
C3 C4 1.376(5) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.342(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.529(6) . ?
C9 C11 1.537(6) . ?
C9 H9 1.0000 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.519(7) . ?
C12 C14 1.527(7) . ?
C12 H12 1.0000 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C17 1.515(7) . ?
C15 C16 1.527(7) . ?
C15 H15 1.0000 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
O1 C22 1.424(10) . ?
O1 C25 1.432(14) . ?
O1 C21 1.441(11) . ?
O1 C18 1.488(9) . ?
C18 C19 1.513(12) . ?
C18 H18 0.9900 . ?
C18 H19 0.9900 . ?
C19 C20 1.48(3) . ?
C19 H20 0.9900 . ?
C19 H21 0.9900 . ?
C20 C21 1.50(4) . ?
C20 H22 0.9900 . ?
C20 H23 0.9900 . ?
C21 H24 0.9900 . ?
C21 H25 0.9900 . ?
C23 C24 1.44(4) . ?
C23 C22 1.504(13) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C22 H28 0.9900 . ?
C22 H29 0.9900 . ?
C25 C24 1.54(4) . ?
C25 H30 0.9900 . ?
C25 H31 0.9900 . ?
C24 H32 0.9900 . ?
C24 H33 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
C2 C1 Si2 128.6(2) . . ?
C2 C1 Si1 111.7(2) . . ?
Si2 C1 Si1 119.62(18) . . ?
C2 C1 Li1 67.5(2) . . ?
Si2 C1 Li1 124.8(2) . . ?
Si1 C1 Li1 74.0(2) . . ?
C2 C1 Li1 66.9(2) . 2_656 ?
Si2 C1 Li1 128.8(2) . 2_656 ?
Si1 C1 Li1 73.4(2) . 2_656 ?
Li1 C1 Li1 106.4(2) . 2_656 ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 121.8(4) . . ?
C3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C1 Si1 C1 88.3(2) . 2_656 ?
C1 Si1 Li1 60.79(17) . 2_656 ?
C1 Si1 Li1 60.03(17) 2_656 2_656 ?
C1 Si1 Li1 60.03(17) . . ?
C1 Si1 Li1 60.80(17) 2_656 . ?
Li1 Si1 Li1 93.0(3) 2_656 . ?
O1 Li1 C2 137.9(4) . . ?
O1 Li1 C2 138.7(4) . 2_656 ?
C2 Li1 C2 38.62(19) . 2_656 ?
O1 Li1 C1 143.9(3) . . ?
C2 Li1 C1 37.96(16) . . ?
C2 Li1 C1 66.0(2) 2_656 . ?
O1 Li1 C1 145.8(3) . 2_656 ?
C2 Li1 C1 65.7(2) . 2_656 ?
C2 Li1 C1 37.67(16) 2_656 2_656 ?
C1 Li1 C1 70.2(2) . 2_656 ?
O1 Li1 Si1 146.9(4) . . ?
C2 Li1 Si1 71.9(2) . . ?
C2 Li1 Si1 71.8(2) 2_656 . ?
C1 Li1 Si1 46.00(15) . . ?
C1 Li1 Si1 45.82(15) 2_656 . ?
C1 Si2 C9 112.82(17) . . ?
C1 Si2 C12 112.41(17) . . ?
C9 Si2 C12 107.15(19) . . ?
C1 Si2 C15 107.71(19) . . ?
C9 Si2 C15 111.9(2) . . ?
C12 Si2 C15 104.6(2) . . ?
C2 C2 C1 114.13(18) 2_656 . ?
C2 C2 C3 120.89(17) 2_656 . ?
C1 C2 C3 125.0(3) . . ?
C2 C2 Li1 70.9(3) 2_656 . ?
C1 C2 Li1 74.5(3) . . ?
C3 C2 Li1 122.3(3) . . ?
C2 C2 Li1 70.5(3) 2_656 2_656 ?
C1 C2 Li1 75.4(3) . 2_656 ?
C3 C2 Li1 123.2(3) . 2_656 ?
Li1 C2 Li1 114.1(3) . 2_656 ?
C4 C3 C8 116.8(3) . . ?
C4 C3 C2 121.4(3) . . ?
C8 C3 C2 121.7(3) . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C10 C9 C11 109.4(3) . . ?
C10 C9 Si2 112.9(3) . . ?
C11 C9 Si2 116.3(3) . . ?
C10 C9 H9 105.8 . . ?
C11 C9 H9 105.8 . . ?
Si2 C9 H9 105.8 . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C11 H11 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C12 C14 109.9(4) . . ?
C13 C12 Si2 114.5(3) . . ?
C14 C12 Si2 113.4(3) . . ?
C13 C12 H12 106.1 . . ?
C14 C12 H12 106.1 . . ?
Si2 C12 H12 106.1 . . ?
C12 C13 H13 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C17 C15 C16 108.7(4) . . ?
C17 C15 Si2 116.7(4) . . ?
C16 C15 Si2 114.6(4) . . ?
C17 C15 H15 105.3 . . ?
C16 C15 H15 105.3 . . ?
Si2 C15 H15 105.3 . . ?
C15 C16 H16 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C17 H17 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C22 O1 C25 111.2(7) . . ?
C21 O1 C18 107.5(6) . . ?
C22 O1 Li1 128.1(5) . . ?
C25 O1 Li1 120.6(6) . . ?
C21 O1 Li1 121.0(6) . . ?
C18 O1 Li1 130.6(4) . . ?
O1 C18 C19 105.3(7) . . ?
O1 C18 H18 110.7 . . ?
C19 C18 H18 110.7 . . ?
O1 C18 H19 110.7 . . ?
C19 C18 H19 110.7 . . ?
H18 C18 H19 108.8 . . ?
C20 C19 C18 103.7(15) . . ?
C20 C19 H20 111.0 . . ?
C18 C19 H20 111.0 . . ?
C20 C19 H21 111.0 . . ?
C18 C19 H21 111.0 . . ?
H20 C19 H21 109.0 . . ?
C19 C20 C21 103.7(18) . . ?
C19 C20 H22 111.0 . . ?
C21 C20 H22 111.0 . . ?
C19 C20 H23 111.0 . . ?
C21 C20 H23 111.0 . . ?
H22 C20 H23 109.0 . . ?
O1 C21 C20 107.2(17) . . ?
O1 C21 H24 110.3 . . ?
C20 C21 H24 110.3 . . ?
O1 C21 H25 110.3 . . ?
C20 C21 H25 110.3 . . ?
H24 C21 H25 108.5 . . ?
C24 C23 C22 102.8(13) . . ?
C24 C23 H26 111.2 . . ?
C22 C23 H26 111.2 . . ?
C24 C23 H27 111.2 . . ?
C22 C23 H27 111.2 . . ?
H26 C23 H27 109.1 . . ?
O1 C22 C23 105.3(7) . . ?
O1 C22 H28 110.7 . . ?
C23 C22 H28 110.7 . . ?
O1 C22 H29 110.7 . . ?
C23 C22 H29 110.7 . . ?
H28 C22 H29 108.8 . . ?
O1 C25 C24 102.9(17) . . ?
O1 C25 H30 111.2 . . ?
C24 C25 H30 111.2 . . ?
O1 C25 H31 111.2 . . ?
C24 C25 H31 111.2 . . ?
H30 C25 H31 109.1 . . ?
C23 C24 C25 106(2) . . ?
C23 C24 H32 110.5 . . ?
C25 C24 H32 110.5 . . ?
C23 C24 H33 110.5 . . ?
C25 C24 H33 110.5 . . ?
H32 C24 H33 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C7 C8 C3 0.2(7) . . . . ?
C2 C1 Si1 C1 -0.23(15) . . . 2_656 ?
Si2 C1 Si1 C1 178.1(3) . . . 2_656 ?
Li1 C1 Si1 C1 56.88(19) . . . 2_656 ?
Li1 C1 Si1 C1 -56.23(18) 2_656 . . 2_656 ?
C2 C1 Si1 Li1 56.0(3) . . . 2_656 ?
Si2 C1 Si1 Li1 -125.6(3) . . . 2_656 ?
Li1 C1 Si1 Li1 113.1(3) . . . 2_656 ?
C2 C1 Si1 Li1 -57.1(3) . . . . ?
Si2 C1 Si1 Li1 121.3(3) . . . . ?
Li1 C1 Si1 Li1 -113.1(3) 2_656 . . . ?
C2 C1 Si2 C9 24.0(4) . . . . ?
Si1 C1 Si2 C9 -154.1(2) . . . . ?
Li1 C1 Si2 C9 -63.6(3) . . . . ?
Li1 C1 Si2 C9 113.9(3) 2_656 . . . ?
C2 C1 Si2 C12 -97.3(3) . . . . ?
Si1 C1 Si2 C12 84.6(2) . . . . ?
Li1 C1 Si2 C12 175.1(3) . . . . ?
Li1 C1 Si2 C12 -7.4(4) 2_656 . . . ?
C2 C1 Si2 C15 148.0(3) . . . . ?
Si1 C1 Si2 C15 -30.1(2) . . . . ?
Li1 C1 Si2 C15 60.4(3) . . . . ?
Li1 C1 Si2 C15 -122.1(3) 2_656 . . . ?
Si2 C1 C2 C2 -177.5(3) . . . 2_656 ?
Si1 C1 C2 C2 0.7(4) . . . 2_656 ?
Li1 C1 C2 C2 -60.2(4) . . . 2_656 ?
Li1 C1 C2 C2 60.4(4) 2_656 . . 2_656 ?
Si2 C1 C2 C3 1.5(5) . . . . ?
Si1 C1 C2 C3 179.7(3) . . . . ?
Li1 C1 C2 C3 118.9(4) . . . . ?
Li1 C1 C2 C3 -120.5(4) 2_656 . . . ?
Si2 C1 C2 Li1 -117.3(3) . . . . ?
Si1 C1 C2 Li1 60.9(2) . . . . ?
Li1 C1 C2 Li1 120.6(2) 2_656 . . . ?
Si2 C1 C2 Li1 122.1(3) . . . 2_656 ?
Si1 C1 C2 Li1 -59.7(2) . . . 2_656 ?
Li1 C1 C2 Li1 -120.6(2) . . . 2_656 ?
C7 C8 C3 C4 2.9(6) . . . . ?
C7 C8 C3 C2 -174.5(4) . . . . ?
C2 C2 C3 C4 76.4(5) 2_656 . . . ?
C1 C2 C3 C4 -102.6(4) . . . . ?
Li1 C2 C3 C4 -9.3(5) . . . . ?
Li1 C2 C3 C4 162.2(3) 2_656 . . . ?
C2 C2 C3 C8 -106.4(5) 2_656 . . . ?
C1 C2 C3 C8 74.6(4) . . . . ?
Li1 C2 C3 C8 167.9(3) . . . . ?
Li1 C2 C3 C8 -20.6(5) 2_656 . . . ?
C8 C3 C4 C5 -3.3(6) . . . . ?
C2 C3 C4 C5 174.0(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C7 2.6(8) . . . . ?
C8 C7 C6 C5 -3.0(8) . . . . ?
C1 Si2 C9 C10 65.0(4) . . . . ?
C12 Si2 C9 C10 -170.7(3) . . . . ?
C15 Si2 C9 C10 -56.6(4) . . . . ?
C1 Si2 C9 C11 -167.3(3) . . . . ?
C12 Si2 C9 C11 -43.1(4) . . . . ?
C15 Si2 C9 C11 71.0(4) . . . . ?
C2 Li1 O1 C22 57.5(9) . . . . ?
C2 Li1 O1 C22 -2.1(10) 2_656 . . . ?
C1 Li1 O1 C22 118.9(9) . . . . ?
C1 Li1 O1 C22 -64.9(10) 2_656 . . . ?
Si1 Li1 O1 C22 -154.2(8) . . . . ?
C2 Li1 O1 C25 -126.3(9) . . . . ?
C2 Li1 O1 C25 174.0(9) 2_656 . . . ?
C1 Li1 O1 C25 -64.9(10) . . . . ?
C1 Li1 O1 C25 111.2(10) 2_656 . . . ?
Si1 Li1 O1 C25 21.9(10) . . . . ?
C2 Li1 O1 C21 -165.2(7) . . . . ?
C2 Li1 O1 C21 135.2(8) 2_656 . . . ?
C1 Li1 O1 C21 -103.7(9) . . . . ?
C1 Li1 O1 C21 72.4(10) 2_656 . . . ?
Si1 Li1 O1 C21 -16.9(9) . . . . ?
C2 Li1 O1 C18 2.8(9) . . . . ?
C2 Li1 O1 C18 -56.9(8) 2_656 . . . ?
C1 Li1 O1 C18 64.2(9) . . . . ?
C1 Li1 O1 C18 -119.6(8) 2_656 . . . ?
Si1 Li1 O1 C18 151.0(7) . . . . ?
C21 O1 C18 C19 10.0(10) . . . . ?
Li1 O1 C18 C19 -159.2(6) . . . . ?
O1 C18 C19 C20 -28.5(16) . . . . ?
C18 C19 C20 C21 36(2) . . . . ?
C18 O1 C21 C20 12.3(15) . . . . ?
Li1 O1 C21 C20 -177.3(12) . . . . ?
C19 C20 C21 O1 -30(2) . . . . ?
C25 O1 C22 C23 -18.4(12) . . . . ?
Li1 O1 C22 C23 158.0(6) . . . . ?
C24 C23 C22 O1 31.8(19) . . . . ?
C22 O1 C25 C24 -1.7(16) . . . . ?
Li1 O1 C25 C24 -178.5(13) . . . . ?
C22 C23 C24 C25 -33(2) . . . . ?
O1 C25 C24 C23 22(2) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_masa1438_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2402955'
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H72 Li2 O2 Si2'
_chemical_formula_sum            'C42 H72 Li2 O2 Si2'
_chemical_formula_weight         679.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   18.308(2)
_cell_length_b                   11.0924(14)
_cell_length_c                   21.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.485(2)
_cell_angle_gamma                90
_cell_volume                     4280.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.28

_exptl_crystal_description       cube
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44762
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         26.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8590
_reflns_number_gt                6847
_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       'Bruker APEX2 (Bruker 2008)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2008)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHEL (Bruker, 2002)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_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)+(0.0618P)²+0.3349P] 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         8590
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.69848(7) 0.31553(12) 0.54697(6) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.72934(7) 0.41909(12) 0.52764(6) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.77214(7) 0.42433(12) 0.46736(6) 0.0143(3) Uani 1 1 d . . . . .
C4 C 0.79982(7) 0.32336(13) 0.44262(6) 0.0156(3) Uani 1 1 d . . . . .
Li1 Li 0.68730(13) 0.2641(2) 0.45055(11) 0.0226(5) Uani 1 1 d . . . . .
Li2 Li 0.80136(13) 0.2319(2) 0.53004(12) 0.0236(5) Uani 1 1 d . . . . .
Si1 Si 0.64969(2) 0.28955(3) 0.61907(2) 0.01624(12) Uani 1 1 d . . . . .
C5 C 0.64115(8) 0.11782(14) 0.62400(7) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.6904 0.0865 0.6193 0.029 Uiso 1 1 calc R U . . .
C6 C 0.59212(10) 0.06703(15) 0.56772(8) 0.0352(4) Uani 1 1 d . . . . .
H6 H 0.6001 -0.0182 0.5647 0.053 Uiso 1 1 calc R U . . .
H6A H 0.6039 0.1055 0.5294 0.053 Uiso 1 1 calc R U . . .
H6B H 0.5416 0.0819 0.5738 0.053 Uiso 1 1 calc R U . . .
C7 C 0.61888(9) 0.06216(15) 0.68573(8) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.5700 0.0874 0.6923 0.050 Uiso 1 1 calc R U . . .
H7A H 0.6523 0.0885 0.7207 0.050 Uiso 1 1 calc R U . . .
H7B H 0.6204 -0.0241 0.6828 0.050 Uiso 1 1 calc R U . . .
C8 C 0.69979(8) 0.33383(14) 0.69894(7) 0.0228(3) Uani 1 1 d . . . . .
H8 H 0.6806 0.2809 0.7305 0.027 Uiso 1 1 calc R U . . .
C9 C 0.68905(9) 0.46246(15) 0.72188(7) 0.0285(4) Uani 1 1 d . . . . .
H9 H 0.7145 0.4725 0.7633 0.043 Uiso 1 1 calc R U . . .
H9A H 0.6377 0.4776 0.7238 0.043 Uiso 1 1 calc R U . . .
H9B H 0.7082 0.5182 0.6930 0.043 Uiso 1 1 calc R U . . .
C10 C 0.78159(8) 0.30417(16) 0.69988(8) 0.0304(4) Uani 1 1 d . . . . .
H10 H 0.8040 0.3579 0.6718 0.046 Uiso 1 1 calc R U . . .
H10A H 0.7873 0.2225 0.6862 0.046 Uiso 1 1 calc R U . . .
H10B H 0.8048 0.3136 0.7422 0.046 Uiso 1 1 calc R U . . .
C11 C 0.55547(7) 0.36422(13) 0.61400(7) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.5649 0.4502 0.6218 0.024 Uiso 1 1 calc R U . . .
C12 C 0.51199(8) 0.35723(16) 0.54869(7) 0.0282(4) Uani 1 1 d . . . . .
H12 H 0.4977 0.2752 0.5398 0.042 Uiso 1 1 calc R U . . .
H12A H 0.5420 0.3852 0.5169 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4690 0.4069 0.5483 0.042 Uiso 1 1 calc R U . . .
C13 C 0.50737(8) 0.32353(15) 0.66561(7) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.4656 0.3759 0.6656 0.042 Uiso 1 1 calc R U . . .
H13A H 0.5354 0.3269 0.7063 0.042 Uiso 1 1 calc R U . . .
H13B H 0.4910 0.2424 0.6572 0.042 Uiso 1 1 calc R U . . .
C14 C 0.72981(7) 0.53722(12) 0.56259(6) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.79519(8) 0.58333(13) 0.59254(7) 0.0202(3) Uani 1 1 d . . . . .
H15 H 0.8387 0.5413 0.5895 0.024 Uiso 1 1 calc R U . . .
C16 C 0.79690(9) 0.68997(14) 0.62659(7) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.8408 0.7176 0.6472 0.031 Uiso 1 1 calc R U . . .
C17 C 0.73274(9) 0.75560(14) 0.62986(7) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.7335 0.8277 0.6523 0.032 Uiso 1 1 calc R U . . .
C18 C 0.66782(9) 0.71290(14) 0.59951(7) 0.0246(3) Uani 1 1 d . . . . .
H18 H 0.6248 0.7569 0.6013 0.030 Uiso 1 1 calc R U . . .
C19 C 0.66596(8) 0.60510(13) 0.56634(6) 0.0188(3) Uani 1 1 d . . . . .
H19 H 0.6217 0.5775 0.5463 0.023 Uiso 1 1 calc R U . . .
C20 C 0.77502(7) 0.54859(12) 0.43937(6) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.71083(8) 0.60165(13) 0.41111(7) 0.0221(3) Uani 1 1 d . . . . .
H21 H 0.6666 0.5605 0.4114 0.026 Uiso 1 1 calc R U . . .
C22 C 0.71136(9) 0.71407(14) 0.38257(7) 0.0277(4) Uani 1 1 d . . . . .
H22 H 0.6681 0.7465 0.3631 0.033 Uiso 1 1 calc R U . . .
C23 C 0.77626(9) 0.77777(14) 0.38315(7) 0.0290(4) Uani 1 1 d . . . . .
H23 H 0.7769 0.8535 0.3644 0.035 Uiso 1 1 calc R U . . .
C24 C 0.84017(9) 0.72791(14) 0.41190(8) 0.0275(4) Uani 1 1 d . . . . .
H24 H 0.8839 0.7708 0.4127 0.033 Uiso 1 1 calc R U . . .
C25 C 0.83986(8) 0.61487(13) 0.43954(7) 0.0204(3) Uani 1 1 d . . . . .
H25 H 0.8835 0.5826 0.4585 0.024 Uiso 1 1 calc R U . . .
Si2 Si 0.85116(2) 0.30541(4) 0.37128(2) 0.01631(11) Uani 1 1 d . . . . .
C26 C 0.94242(8) 0.38964(14) 0.37516(7) 0.0219(3) Uani 1 1 d . . . . .
H26 H 0.9294 0.4749 0.3697 0.026 Uiso 1 1 calc R U . . .
C27 C 0.98986(8) 0.38238(15) 0.43866(7) 0.0290(4) Uani 1 1 d . . . . .
H27 H 1.0103 0.3029 0.4440 0.044 Uiso 1 1 calc R U . . .
H27A H 0.9602 0.3993 0.4726 0.044 Uiso 1 1 calc R U . . .
H27B H 1.0288 0.4403 0.4392 0.044 Uiso 1 1 calc R U . . .
C28 C 0.98888(9) 0.35969(17) 0.32047(8) 0.0340(4) Uani 1 1 d . . . . .
H28 H 1.0283 0.4166 0.3202 0.051 Uiso 1 1 calc R U . . .
H28A H 0.9587 0.3639 0.2809 0.051 Uiso 1 1 calc R U . . .
H28B H 1.0086 0.2798 0.3262 0.051 Uiso 1 1 calc R U . . .
C29 C 0.79914(8) 0.35080(14) 0.29257(7) 0.0221(3) Uani 1 1 d . . . . .
H29 H 0.8200 0.3037 0.2595 0.027 Uiso 1 1 calc R U . . .
C30 C 0.71803(8) 0.31449(16) 0.29097(7) 0.0284(4) Uani 1 1 d . . . . .
H30 H 0.6941 0.3646 0.3197 0.043 Uiso 1 1 calc R U . . .
H30A H 0.7146 0.2317 0.3035 0.043 Uiso 1 1 calc R U . . .
H30B H 0.6947 0.3245 0.2487 0.043 Uiso 1 1 calc R U . . .
C31 C 0.80515(9) 0.48350(15) 0.27408(7) 0.0293(4) Uani 1 1 d . . . . .
H31 H 0.7781 0.4968 0.2336 0.044 Uiso 1 1 calc R U . . .
H31A H 0.8558 0.5038 0.2716 0.044 Uiso 1 1 calc R U . . .
H31B H 0.7853 0.5331 0.3054 0.044 Uiso 1 1 calc R U . . .
C32 C 0.86638(8) 0.13549(13) 0.36599(7) 0.0224(3) Uani 1 1 d . . . . .
H32 H 0.8195 0.0982 0.3735 0.027 Uiso 1 1 calc R U . . .
C33 C 0.88679(9) 0.08360(16) 0.30282(8) 0.0340(4) Uani 1 1 d . . . . .
H33 H 0.9338 0.1142 0.2941 0.051 Uiso 1 1 calc R U . . .
H33A H 0.8505 0.1069 0.2693 0.051 Uiso 1 1 calc R U . . .
H33B H 0.8888 -0.0027 0.3055 0.051 Uiso 1 1 calc R U . . .
C34 C 0.92206(9) 0.09035(15) 0.41965(8) 0.0306(4) Uani 1 1 d . . . . .
H34 H 0.9189 0.0042 0.4227 0.046 Uiso 1 1 calc R U . . .
H34A H 0.9114 0.1260 0.4591 0.046 Uiso 1 1 calc R U . . .
H34B H 0.9707 0.1127 0.4108 0.046 Uiso 1 1 calc R U . . .
O1 O 0.59904(5) 0.22953(9) 0.39227(5) 0.0237(2) Uani 1 1 d . . . . .
C35 C 0.51641(10) 0.32586(18) 0.30777(8) 0.0407(4) Uani 1 1 d . . . . .
H35 H 0.5569 0.3260 0.2821 0.061 Uiso 1 1 calc R U . . .
H35A H 0.4879 0.3978 0.2996 0.061 Uiso 1 1 calc R U . . .
H35B H 0.4862 0.2565 0.2976 0.061 Uiso 1 1 calc R U . . .
C36 C 0.54507(9) 0.32157(15) 0.37685(8) 0.0308(4) Uani 1 1 d . . . . .
H36 H 0.5664 0.3993 0.3888 0.037 Uiso 1 1 calc R U . . .
H36A H 0.5041 0.3085 0.4019 0.037 Uiso 1 1 calc R U . . .
C37 C 0.57049(11) 0.11235(17) 0.38304(13) 0.0623(7) Uani 1 1 d . . . . .
H37 H 0.5492 0.1036 0.3396 0.075 Uiso 1 1 calc R U . . .
H37A H 0.5320 0.0993 0.4108 0.075 Uiso 1 1 calc R U . . .
C38 C 0.62950(11) 0.02079(17) 0.39676(10) 0.0452(5) Uani 1 1 d . . . . .
H38 H 0.6659 0.0304 0.3674 0.068 Uiso 1 1 calc R U . . .
H38A H 0.6087 -0.0586 0.3924 0.068 Uiso 1 1 calc R U . . .
H38B H 0.6518 0.0316 0.4393 0.068 Uiso 1 1 calc R U . . .
O2 O 0.86836(5) 0.12383(10) 0.57953(5) 0.0265(3) Uani 1 1 d . . . . .
C39 C 0.79139(9) -0.02691(15) 0.52603(8) 0.0322(4) Uani 1 1 d . . . . .
H39 H 0.7478 0.0132 0.5367 0.048 Uiso 1 1 calc R U . . .
H39A H 0.7825 -0.1121 0.5229 0.048 Uiso 1 1 calc R U . . .
H39B H 0.8046 0.0029 0.4861 0.048 Uiso 1 1 calc R U . . .
C40 C 0.85291(9) -0.00297(15) 0.57670(8) 0.0354(4) Uani 1 1 d . . . . .
H40 H 0.8391 -0.0305 0.6174 0.042 Uiso 1 1 calc R U . . .
H40A H 0.8964 -0.0469 0.5673 0.042 Uiso 1 1 calc R U . . .
C41 C 0.92856(9) 0.15283(17) 0.62524(8) 0.0354(4) Uani 1 1 d . . . . .
H41 H 0.9696 0.0998 0.6197 0.042 Uiso 1 1 calc R U . . .
H41A H 0.9142 0.1412 0.6677 0.042 Uiso 1 1 calc R U . . .
C42 C 0.95096(10) 0.28126(17) 0.61684(9) 0.0406(5) Uani 1 1 d . . . . .
H42 H 0.9671 0.2915 0.5754 0.061 Uiso 1 1 calc R U . . .
H42A H 0.9903 0.3013 0.6484 0.061 Uiso 1 1 calc R U . . .
H42B H 0.9099 0.3332 0.6214 0.061 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
C1 C2 1.3604(19) . ?
C1 Si1 1.8635(13) . ?
C1 Li1 2.111(3) . ?
C1 Li2 2.160(3) . ?
C2 C14 1.5045(18) . ?
C2 C3 1.5614(18) . ?
C2 Li1 2.444(3) . ?
C2 Li2 2.457(3) . ?
C3 C4 1.3552(19) . ?
C3 C20 1.5032(19) . ?
C3 Li1 2.365(3) . ?
C3 Li2 2.543(3) . ?
C4 Si2 1.8647(13) . ?
C4 Li2 2.109(3) . ?
C4 Li1 2.184(3) . ?
Li1 O1 1.975(3) . ?
Li1 Li2 2.579(4) . ?
Li2 O2 1.948(3) . ?
Si1 C11 1.9073(14) . ?
Si1 C8 1.9094(15) . ?
Si1 C5 1.9149(16) . ?
C5 C6 1.529(2) . ?
C5 C7 1.535(2) . ?
C5 H5 0.9800 . ?
C6 H6 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 H7 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.526(2) . ?
C8 C10 1.532(2) . ?
C8 H8 0.9800 . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C12 1.530(2) . ?
C11 C13 1.5355(19) . ?
C11 H11 0.9800 . ?
C12 H12 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 H13 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C14 C15 1.3970(19) . ?
C14 C19 1.3991(19) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.3959(19) . ?
C20 C21 1.397(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Si2 C29 1.9066(15) . ?
Si2 C26 1.9091(14) . ?
Si2 C32 1.9100(15) . ?
C26 C27 1.531(2) . ?
C26 C28 1.5374(19) . ?
C26 H26 0.9800 . ?
C27 H27 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 H28 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C29 C31 1.530(2) . ?
C29 C30 1.536(2) . ?
C29 H29 0.9800 . ?
C30 H30 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C31 H31 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C32 C33 1.535(2) . ?
C32 C34 1.536(2) . ?
C32 H32 0.9800 . ?
C33 H33 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 H34 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
O1 C37 1.408(2) . ?
O1 C36 1.4366(18) . ?
C35 C36 1.507(2) . ?
C35 H35 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C36 H36 0.9700 . ?
C36 H36A 0.9700 . ?
C37 C38 1.491(3) . ?
C37 H37 0.9700 . ?
C37 H37A 0.9700 . ?
C38 H38 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
O2 C41 1.4321(19) . ?
O2 C40 1.435(2) . ?
C39 C40 1.503(2) . ?
C39 H39 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C40 H40 0.9700 . ?
C40 H40A 0.9700 . ?
C41 C42 1.498(3) . ?
C41 H41 0.9700 . ?
C41 H41A 0.9700 . ?
C42 H42 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 128.50(11) . . ?
C2 C1 Li1 86.67(11) . . ?
Si1 C1 Li1 137.80(10) . . ?
C2 C1 Li2 85.34(11) . . ?
Si1 C1 Li2 124.30(10) . . ?
Li1 C1 Li2 74.26(10) . . ?
C1 C2 C14 124.78(11) . . ?
C1 C2 C3 122.19(11) . . ?
C14 C2 C3 112.95(10) . . ?
C1 C2 Li1 59.57(10) . . ?
C14 C2 Li1 158.11(11) . . ?
C3 C2 Li1 68.33(8) . . ?
C1 C2 Li2 61.17(10) . . ?
C14 C2 Li2 138.40(11) . . ?
C3 C2 Li2 74.82(9) . . ?
Li1 C2 Li2 63.48(9) . . ?
C4 C3 C20 125.23(12) . . ?
C4 C3 C2 121.37(11) . . ?
C20 C3 C2 113.31(10) . . ?
C4 C3 Li1 65.49(10) . . ?
C20 C3 Li1 132.63(11) . . ?
C2 C3 Li1 73.82(9) . . ?
C4 C3 Li2 55.97(9) . . ?
C20 C3 Li2 164.09(11) . . ?
C2 C3 Li2 68.84(8) . . ?
Li1 C3 Li2 63.26(9) . . ?
C3 C4 Si2 129.61(11) . . ?
C3 C4 Li2 91.85(11) . . ?
Si2 C4 Li2 133.99(10) . . ?
C3 C4 Li1 80.15(10) . . ?
Si2 C4 Li1 125.61(9) . . ?
Li2 C4 Li1 73.81(10) . . ?
O1 Li1 C1 130.91(13) . . ?
O1 Li1 C4 137.03(13) . . ?
C1 Li1 C4 89.31(10) . . ?
O1 Li1 C3 136.57(14) . . ?
C1 Li1 C3 69.49(9) . . ?
C4 Li1 C3 34.37(6) . . ?
O1 Li1 C2 137.77(13) . . ?
C1 Li1 C2 33.75(6) . . ?
C4 Li1 C2 66.44(8) . . ?
C3 Li1 C2 37.84(6) . . ?
O1 Li1 Li2 160.80(14) . . ?
C1 Li1 Li2 53.73(8) . . ?
C4 Li1 Li2 51.75(8) . . ?
C3 Li1 Li2 61.73(9) . . ?
C2 Li1 Li2 58.50(8) . . ?
O2 Li2 C4 136.32(13) . . ?
O2 Li2 C1 133.57(13) . . ?
C4 Li2 C1 90.04(11) . . ?
O2 Li2 C2 147.16(14) . . ?
C4 Li2 C2 67.26(8) . . ?
C1 Li2 C2 33.49(6) . . ?
O2 Li2 C3 152.57(14) . . ?
C4 Li2 C3 32.18(6) . . ?
C1 Li2 C3 65.36(8) . . ?
C2 Li2 C3 36.34(6) . . ?
O2 Li2 Li1 149.91(15) . . ?
C4 Li2 Li1 54.44(8) . . ?
C1 Li2 Li1 52.01(8) . . ?
C2 Li2 Li1 58.02(8) . . ?
C3 Li2 Li1 55.00(8) . . ?
C1 Si1 C11 112.86(6) . . ?
C1 Si1 C8 117.29(6) . . ?
C11 Si1 C8 107.07(6) . . ?
C1 Si1 C5 104.27(6) . . ?
C11 Si1 C5 110.91(7) . . ?
C8 Si1 C5 104.03(7) . . ?
C6 C5 C7 109.36(13) . . ?
C6 C5 Si1 111.64(11) . . ?
C7 C5 Si1 118.43(11) . . ?
C6 C5 H5 105.5 . . ?
C7 C5 H5 105.5 . . ?
Si1 C5 H5 105.5 . . ?
C5 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 C10 110.62(13) . . ?
C9 C8 Si1 117.19(10) . . ?
C10 C8 Si1 110.03(10) . . ?
C9 C8 H8 106.1 . . ?
C10 C8 H8 106.1 . . ?
Si1 C8 H8 106.1 . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C11 C13 110.13(12) . . ?
C12 C11 Si1 114.74(10) . . ?
C13 C11 Si1 114.16(10) . . ?
C12 C11 H11 105.6 . . ?
C13 C11 H11 105.6 . . ?
Si1 C11 H11 105.6 . . ?
C11 C12 H12 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C13 H13 109.5 . . ?
C11 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C14 C19 117.47(13) . . ?
C15 C14 C2 120.44(12) . . ?
C19 C14 C2 122.08(12) . . ?
C16 C15 C14 121.68(13) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.78(14) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.45(14) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.70(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.87(14) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 117.35(13) . . ?
C25 C20 C3 122.95(12) . . ?
C21 C20 C3 119.69(12) . . ?
C22 C21 C20 121.68(14) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.88(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.38(15) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.75(14) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.94(14) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C4 Si2 C29 115.58(6) . . ?
C4 Si2 C26 114.81(6) . . ?
C29 Si2 C26 105.69(7) . . ?
C4 Si2 C32 103.92(6) . . ?
C29 Si2 C32 105.83(7) . . ?
C26 Si2 C32 110.70(7) . . ?
C27 C26 C28 109.99(12) . . ?
C27 C26 Si2 115.63(10) . . ?
C28 C26 Si2 114.00(10) . . ?
C27 C26 H26 105.4 . . ?
C28 C26 H26 105.4 . . ?
Si2 C26 H26 105.4 . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C28 H28 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C29 C30 109.86(13) . . ?
C31 C29 Si2 115.83(10) . . ?
C30 C29 Si2 110.56(10) . . ?
C31 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
Si2 C29 H29 106.7 . . ?
C29 C30 H30 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C31 H31 109.5 . . ?
C29 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C32 C34 108.83(13) . . ?
C33 C32 Si2 118.05(11) . . ?
C34 C32 Si2 111.62(10) . . ?
C33 C32 H32 105.8 . . ?
C34 C32 H32 105.8 . . ?
Si2 C32 H32 105.8 . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C34 H34 109.5 . . ?
C32 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C37 O1 C36 112.73(13) . . ?
C37 O1 Li1 122.46(13) . . ?
C36 O1 Li1 120.54(12) . . ?
C36 C35 H35 109.5 . . ?
C36 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C36 C35 114.28(13) . . ?
O1 C36 H36 108.7 . . ?
C35 C36 H36 108.7 . . ?
O1 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
H36 C36 H36A 107.6 . . ?
O1 C37 C38 110.45(15) . . ?
O1 C37 H37 109.6 . . ?
C38 C37 H37 109.6 . . ?
O1 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
H37 C37 H37A 108.1 . . ?
C37 C38 H38 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C41 O2 C40 112.60(12) . . ?
C41 O2 Li2 129.03(13) . . ?
C40 O2 Li2 118.00(12) . . ?
C40 C39 H39 109.5 . . ?
C40 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O2 C40 C39 109.52(13) . . ?
O2 C40 H40 109.8 . . ?
C39 C40 H40 109.8 . . ?
O2 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
H40 C40 H40A 108.2 . . ?
O2 C41 C42 109.58(14) . . ?
O2 C41 H41 109.8 . . ?
C42 C41 H41 109.8 . . ?
O2 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
H41 C41 H41A 108.2 . . ?
C41 C42 H42 109.5 . . ?
C41 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C14 0.0(2) . . . . ?
Li1 C1 C2 C14 154.46(14) . . . . ?
Li2 C1 C2 C14 -131.08(14) . . . . ?
Si1 C1 C2 C3 176.72(10) . . . . ?
Li1 C1 C2 C3 -28.86(14) . . . . ?
Li2 C1 C2 C3 45.60(14) . . . . ?
Si1 C1 C2 Li1 -154.41(15) . . . . ?
Li2 C1 C2 Li1 74.47(10) . . . . ?
Si1 C1 C2 Li2 131.12(15) . . . . ?
Li1 C1 C2 Li2 -74.47(10) . . . . ?
C1 C2 C3 C4 -20.3(2) . . . . ?
C14 C2 C3 C4 156.72(12) . . . . ?
Li1 C2 C3 C4 -46.93(13) . . . . ?
Li2 C2 C3 C4 20.11(13) . . . . ?
C1 C2 C3 C20 156.61(12) . . . . ?
C14 C2 C3 C20 -26.35(16) . . . . ?
Li1 C2 C3 C20 130.00(12) . . . . ?
Li2 C2 C3 C20 -162.95(12) . . . . ?
C1 C2 C3 Li1 26.61(14) . . . . ?
C14 C2 C3 Li1 -156.36(12) . . . . ?
Li2 C2 C3 Li1 67.04(10) . . . . ?
C1 C2 C3 Li2 -40.43(13) . . . . ?
C14 C2 C3 Li2 136.60(12) . . . . ?
Li1 C2 C3 Li2 -67.04(10) . . . . ?
C20 C3 C4 Si2 2.5(2) . . . . ?
C2 C3 C4 Si2 179.02(10) . . . . ?
Li1 C3 C4 Si2 128.56(14) . . . . ?
Li2 C3 C4 Si2 -158.22(16) . . . . ?
C20 C3 C4 Li2 160.68(14) . . . . ?
C2 C3 C4 Li2 -22.77(15) . . . . ?
Li1 C3 C4 Li2 -73.22(10) . . . . ?
C20 C3 C4 Li1 -126.10(14) . . . . ?
C2 C3 C4 Li1 50.45(13) . . . . ?
Li2 C3 C4 Li1 73.22(10) . . . . ?
C2 C1 Si1 C11 71.73(14) . . . . ?
Li1 C1 Si1 C11 -68.35(16) . . . . ?
Li2 C1 Si1 C11 -173.63(12) . . . . ?
C2 C1 Si1 C8 -53.44(15) . . . . ?
Li1 C1 Si1 C8 166.49(14) . . . . ?
Li2 C1 Si1 C8 61.21(14) . . . . ?
C2 C1 Si1 C5 -167.81(13) . . . . ?
Li1 C1 Si1 C5 52.11(16) . . . . ?
Li2 C1 Si1 C5 -53.17(13) . . . . ?
C1 C2 C14 C15 110.33(16) . . . . ?
C3 C2 C14 C15 -66.62(16) . . . . ?
Li1 C2 C14 C15 -155.4(2) . . . . ?
Li2 C2 C14 C15 26.2(2) . . . . ?
C1 C2 C14 C19 -69.92(19) . . . . ?
C3 C2 C14 C19 113.13(13) . . . . ?
Li1 C2 C14 C19 24.4(3) . . . . ?
Li2 C2 C14 C19 -154.07(14) . . . . ?
C19 C14 C15 C16 2.2(2) . . . . ?
C2 C14 C15 C16 -178.07(13) . . . . ?
C14 C15 C16 C17 -2.0(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C17 C18 C19 C14 -0.3(2) . . . . ?
C15 C14 C19 C18 -1.0(2) . . . . ?
C2 C14 C19 C18 179.20(13) . . . . ?
C4 C3 C20 C25 -70.67(19) . . . . ?
C2 C3 C20 C25 112.53(14) . . . . ?
Li1 C3 C20 C25 -158.36(13) . . . . ?
Li2 C3 C20 C25 18.1(4) . . . . ?
C4 C3 C20 C21 108.68(16) . . . . ?
C2 C3 C20 C21 -68.11(16) . . . . ?
Li1 C3 C20 C21 21.0(2) . . . . ?
Li2 C3 C20 C21 -162.6(3) . . . . ?
C25 C20 C21 C22 1.9(2) . . . . ?
C3 C20 C21 C22 -177.50(13) . . . . ?
C20 C21 C22 C23 -1.7(2) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C24 C25 C20 -0.3(2) . . . . ?
C21 C20 C25 C24 -0.9(2) . . . . ?
C3 C20 C25 C24 178.49(13) . . . . ?
C3 C4 Si2 C29 -61.68(15) . . . . ?
Li2 C4 Si2 C29 149.34(13) . . . . ?
Li1 C4 Si2 C29 46.95(14) . . . . ?
C3 C4 Si2 C26 61.79(15) . . . . ?
Li2 C4 Si2 C26 -87.19(15) . . . . ?
Li1 C4 Si2 C26 170.42(12) . . . . ?
C3 C4 Si2 C32 -177.16(13) . . . . ?
Li2 C4 Si2 C32 33.87(15) . . . . ?
Li1 C4 Si2 C32 -68.53(13) . . . . ?
C37 O1 C36 C35 -65.0(2) . . . . ?
Li1 O1 C36 C35 137.61(15) . . . . ?
C36 O1 C37 C38 177.31(16) . . . . ?
Li1 O1 C37 C38 -25.8(3) . . . . ?
C41 O2 C40 C39 -177.68(13) . . . . ?
Li2 O2 C40 C39 8.74(18) . . . . ?
C40 O2 C41 C42 168.99(13) . . . . ?
Li2 O2 C41 C42 -18.3(2) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.061

