# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound_1b
_database_code_depnum_ccdc_archive 'CCDC 1530272'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; 
 Lithium Isopropoxytris(dimethylphenylsilyl)borate
;
_chemical_name_common            compound1b
_chemical_melting_point          '108--109 \%C.'
_chemical_formula_moiety         'C27 H40 B O Si3, C16 H32 Li O4'
_chemical_formula_sum            'C43 H72 B Li O5 Si3'
_chemical_formula_weight         771.03

#==============================================================================

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   16.4003(19)
_cell_length_b                   14.5611(18)
_cell_length_c                   19.366(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.897(3)
_cell_angle_gamma                90.00
_cell_volume                     4580.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    13859
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.8

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   '(R. Jacobson, private communication, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            72036
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0219

_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_reflns_number_total             10504
_reflns_number_gt                8933
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0998P)²+2.4671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10504
_refine_ls_number_parameters     519
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL97 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.15408(3) 0.13100(4) 0.39298(3) 0.03713(15) Uani 1 1 d . . .
Si3 Si 0.24059(3) 0.29341(3) 0.50039(3) 0.03542(14) Uani 1 1 d . . .
Si2 Si 0.25085(3) 0.07393(4) 0.54850(3) 0.03598(14) Uani 1 1 d . . .
O3 O 0.38957(9) 0.55937(10) 0.65089(8) 0.0467(3) Uani 1 1 d . A .
O1 O 0.34011(9) 0.15043(11) 0.45083(7) 0.0461(3) Uani 1 1 d . . .
O2 O 0.22280(10) 0.65733(10) 0.58601(8) 0.0464(3) Uani 1 1 d . . .
C11 C 0.32229(12) 0.11088(13) 0.63013(10) 0.0370(4) Uani 1 1 d . . .
C18 C 0.34275(14) 0.33663(15) 0.54720(12) 0.0483(5) Uani 1 1 d . . .
H18 H 0.3376 0.4015 0.5592 0.072 Uiso 1 1 calc R . .
H18A H 0.3853 0.3298 0.5167 0.072 Uiso 1 1 calc R . .
H18B H 0.3581 0.3008 0.5899 0.072 Uiso 1 1 calc R . .
C3 C 0.13970(12) 0.00264(13) 0.37203(10) 0.0381(4) Uani 1 1 d . . .
C20 C 0.26850(14) 0.42469(15) 0.39375(11) 0.0437(4) Uani 1 1 d . . .
H20 H 0.3249 0.4089 0.4058 0.052 Uiso 1 1 calc R . .
B1 B 0.25227(13) 0.16212(14) 0.46627(11) 0.0343(4) Uani 1 1 d . . .
C24 C 0.12841(13) 0.41302(14) 0.41121(11) 0.0429(4) Uani 1 1 d . . .
H24 H 0.0868 0.3889 0.4356 0.052 Uiso 1 1 calc R . .
C17 C 0.16286(14) 0.30661(14) 0.56364(11) 0.0452(5) Uani 1 1 d . . .
H17 H 0.1821 0.2732 0.6067 0.068 Uiso 1 1 calc R . .
H17A H 0.1097 0.2817 0.5426 0.068 Uiso 1 1 calc R . .
H17B H 0.1566 0.3718 0.5743 0.068 Uiso 1 1 calc R . .
C12 C 0.29260(14) 0.14514(15) 0.68972(11) 0.0445(5) Uani 1 1 d . . .
H12 H 0.2348 0.1484 0.6903 0.053 Uiso 1 1 calc R . .
C4 C 0.19172(14) -0.04480(15) 0.33267(11) 0.0452(5) Uani 1 1 d . . .
H4 H 0.2335 -0.0116 0.3140 0.054 Uiso 1 1 calc R . .
C2 C 0.05286(14) 0.16668(15) 0.42175(12) 0.0467(5) Uani 1 1 d . . .
H2 H 0.0071 0.1416 0.3893 0.070 Uiso 1 1 calc R . .
H2A H 0.0491 0.2338 0.4221 0.070 Uiso 1 1 calc R . .
H2B H 0.0499 0.1430 0.4687 0.070 Uiso 1 1 calc R . .
C7 C 0.07206(14) -0.14432(15) 0.38591(12) 0.0470(5) Uani 1 1 d . . .
H7 H 0.0304 -0.1780 0.4044 0.056 Uiso 1 1 calc R . .
C13 C 0.34566(16) 0.17463(18) 0.74830(11) 0.0537(5) Uani 1 1 d . . .
H13 H 0.3236 0.1981 0.7876 0.064 Uiso 1 1 calc R . .
C19 C 0.21016(12) 0.38495(12) 0.43087(10) 0.0351(4) Uani 1 1 d . . .
C1 C 0.15195(14) 0.18975(15) 0.30468(10) 0.0435(4) Uani 1 1 d . . .
H1 H 0.0969 0.1837 0.2781 0.065 Uiso 1 1 calc R . .
H1A H 0.1924 0.1607 0.2789 0.065 Uiso 1 1 calc R . .
H1B H 0.1654 0.2549 0.3117 0.065 Uiso 1 1 calc R . .
C15 C 0.46101(14) 0.13617(17) 0.69181(11) 0.0495(5) Uani 1 1 d . . .
H15 H 0.5189 0.1325 0.6921 0.059 Uiso 1 1 calc R . .
C10 C 0.15034(14) 0.04555(17) 0.58133(12) 0.0494(5) Uani 1 1 d . . .
H10 H 0.1141 0.0130 0.5449 0.074 Uiso 1 1 calc R . .
H10A H 0.1236 0.1025 0.5933 0.074 Uiso 1 1 calc R . .
H10B H 0.1612 0.0065 0.6228 0.074 Uiso 1 1 calc R . .
C16 C 0.40819(13) 0.10738(15) 0.63322(10) 0.0423(4) Uani 1 1 d . . .
H16 H 0.4311 0.0847 0.5941 0.051 Uiso 1 1 calc R . .
C9 C 0.29329(16) -0.04058(15) 0.52330(12) 0.0509(5) Uani 1 1 d . . .
H9 H 0.2904 -0.0851 0.5608 0.076 Uiso 1 1 calc R . .
H9A H 0.3507 -0.0329 0.5157 0.072(9) Uiso 1 1 calc R . .
H9B H 0.2607 -0.0629 0.4804 0.109 Uiso 1 1 calc R . .
C27 C 0.42681(14) 0.06008(16) 0.38981(13) 0.0505(5) Uani 1 1 d . . .
H27 H 0.4107 0.0051 0.4139 0.068(8) Uiso 1 1 calc R . .
H27A H 0.4763 0.0869 0.4164 0.066(8) Uiso 1 1 calc R . .
H27B H 0.4383 0.0433 0.3431 0.066(8) Uiso 1 1 calc R . .
C30 C 0.09698(14) 0.57941(17) 0.55578(13) 0.0518(5) Uani 1 1 d . . .
H30 H 0.0742 0.5232 0.5317 0.062 Uiso 1 1 calc R . .
H30A H 0.0632 0.5960 0.5925 0.062 Uiso 1 1 calc R . .
C6 C 0.12489(14) -0.18901(15) 0.34731(12) 0.0481(5) Uani 1 1 d . . .
H6 H 0.1203 -0.2534 0.3397 0.058 Uiso 1 1 calc R . .
C23 C 0.10620(15) 0.47502(16) 0.35721(12) 0.0511(5) Uani 1 1 d . . .
H23 H 0.0501 0.4919 0.3451 0.061 Uiso 1 1 calc R . .
C31 C 0.18636(14) 0.56680(15) 0.58575(13) 0.0481(5) Uani 1 1 d . . .
H31 H 0.1911 0.5418 0.6337 0.058 Uiso 1 1 calc R . .
H31A H 0.2140 0.5242 0.5566 0.058 Uiso 1 1 calc R . .
C25 C 0.35715(13) 0.12980(14) 0.38375(11) 0.0436(4) Uani 1 1 d . . .
H25 H 0.3071 0.1014 0.3568 0.052 Uiso 1 1 calc R . .
C8 C 0.07956(13) -0.05018(15) 0.39791(11) 0.0427(4) Uani 1 1 d . . .
H8 H 0.0425 -0.0209 0.4246 0.051 Uiso 1 1 calc R . .
C5 C 0.18444(15) -0.13874(16) 0.31998(12) 0.0506(5) Uani 1 1 d . . .
H5 H 0.2204 -0.1683 0.2925 0.061 Uiso 1 1 calc R . .
C14 C 0.42985(16) 0.16984(18) 0.74922(11) 0.0535(5) Uani 1 1 d . . .
H14 H 0.4659 0.1896 0.7891 0.064 Uiso 1 1 calc R . .
C29 C 0.10115(16) 0.65742(17) 0.50508(13) 0.0546(6) Uani 1 1 d . . .
H29 H 0.0477 0.6897 0.4954 0.066 Uiso 1 1 calc R . .
H29A H 0.1176 0.6354 0.4606 0.066 Uiso 1 1 calc R . .
C22 C 0.16507(17) 0.51192(17) 0.32126(12) 0.0542(6) Uani 1 1 d . . .
H22 H 0.1501 0.5542 0.2843 0.065 Uiso 1 1 calc R . .
C21 C 0.24646(16) 0.48651(18) 0.33976(12) 0.0541(5) Uani 1 1 d . . .
H21 H 0.2877 0.5116 0.3153 0.065 Uiso 1 1 calc R . .
C26 C 0.37836(16) 0.21593(16) 0.34612(13) 0.0538(6) Uani 1 1 d . . .
H26 H 0.3321 0.2590 0.3429 0.081 Uiso 1 1 calc R . .
H26A H 0.3894 0.1999 0.2991 0.081 Uiso 1 1 calc R . .
H26B H 0.4273 0.2446 0.3720 0.081 Uiso 1 1 calc R . .
C28 C 0.16662(17) 0.71865(16) 0.54390(14) 0.0590(6) Uani 1 1 d . . .
H28 H 0.1958 0.7534 0.5108 0.071 Uiso 1 1 calc R . .
H28A H 0.1417 0.7628 0.5738 0.071 Uiso 1 1 calc R . .
Li1 Li 0.3396(2) 0.6734(2) 0.61463(18) 0.0458(8) Uani 1 1 d . A .
O4 O 0.36299(11) 0.76188(11) 0.68972(8) 0.0552(4) Uani 1 1 d . . .
C37 C 0.44595(15) 0.84432(16) 0.77789(13) 0.0516(5) Uani 1 1 d . . .
H37 H 0.4946 0.8710 0.7602 0.062 Uiso 1 1 calc R A .
H37A H 0.4562 0.8425 0.8295 0.062 Uiso 1 1 calc R . .
C36 C 0.42710(13) 0.74934(15) 0.74799(11) 0.0457(5) Uani 1 1 d . A .
H36 H 0.4767 0.7220 0.7323 0.055 Uiso 1 1 calc R . .
H36A H 0.4081 0.7085 0.7834 0.055 Uiso 1 1 calc R . .
C38 C 0.3689(2) 0.8990(2) 0.75265(18) 0.0714(8) Uani 1 1 d . A .
H38 H 0.3457 0.9252 0.7929 0.22(7) Uiso 0.507(12) 1 calc PR A 1
H38A H 0.3824 0.9502 0.7226 0.19(5) Uiso 0.507(12) 1 calc PR A 1
H38B H 0.3272 0.8925 0.7847 0.24(8) Uiso 0.493(12) 1 calc PR A 2
H38C H 0.3816 0.9649 0.7475 0.11(3) Uiso 0.493(12) 1 calc PR A 2
C32 C 0.36626(16) 0.50216(18) 0.70574(13) 0.0565(6) Uani 1 1 d . A .
H32 H 0.3240 0.4571 0.6864 0.068 Uiso 1 1 calc R . .
H32A H 0.3433 0.5402 0.7408 0.068 Uiso 1 1 calc R . .
C35 C 0.47189(15) 0.53461(18) 0.63980(15) 0.0577(6) Uani 1 1 d . . .
H35 H 0.5105 0.5863 0.6515 0.069 Uiso 0.557(14) 1 calc PR B 1
H35A H 0.4735 0.5161 0.5908 0.069 Uiso 0.557(14) 1 calc PR B 1
H35B H 0.4699 0.4867 0.6033 0.069 Uiso 0.443(14) 1 calc PR B 2
H35C H 0.5008 0.5889 0.6242 0.069 Uiso 0.443(14) 1 calc PR B 2
C33 C 0.4417(2) 0.4540(2) 0.73819(19) 0.0812(9) Uani 1 1 d . . .
H33 H 0.4669 0.4875 0.7803 0.097 Uiso 0.557(14) 1 calc PR B 1
H33A H 0.4280 0.3911 0.7521 0.097 Uiso 0.557(14) 1 calc PR B 1
H33B H 0.4384 0.3875 0.7278 0.097 Uiso 0.443(14) 1 calc PR B 2
H33C H 0.4501 0.4627 0.7894 0.097 Uiso 0.443(14) 1 calc PR B 2
C45 C 0.3419(5) 0.8574(4) 0.6866(3) 0.0508(19) Uani 0.493(12) 1 d P A 2
H45 H 0.3686 0.8880 0.6499 0.061 Uiso 0.493(12) 1 calc PR A 2
H45A H 0.2816 0.8645 0.6748 0.061 Uiso 0.493(12) 1 calc PR A 2
C39 C 0.3071(4) 0.8361(3) 0.7122(3) 0.0476(16) Uani 0.507(12) 1 d P A 1
H39 H 0.2761 0.8677 0.6715 0.057 Uiso 0.507(12) 1 calc PR A 1
H39A H 0.2679 0.8109 0.7419 0.057 Uiso 0.507(12) 1 calc PR A 1
C44 C 0.5144(4) 0.5010(7) 0.7035(4) 0.058(2) Uani 0.443(14) 1 d P B 2
H44 H 0.5404 0.5516 0.7329 0.069 Uiso 0.443(14) 1 calc PR B 2
H44A H 0.5570 0.4556 0.6954 0.069 Uiso 0.443(14) 1 calc PR B 2
C34 C 0.4937(4) 0.4510(6) 0.6912(3) 0.0624(18) Uani 0.557(14) 1 d P B 1
H34 H 0.4877 0.3922 0.6652 0.075 Uiso 0.557(14) 1 calc PR B 1
H34A H 0.5512 0.4561 0.7144 0.075 Uiso 0.557(14) 1 calc PR B 1
C40 C 0.43009(16) 0.76434(19) 0.50530(16) 0.0619(6) Uani 1 1 d D A .
H40 H 0.4900 0.7523 0.5143 0.112(13) Uiso 1 1 calc R . .
H40A H 0.4182 0.8220 0.5291 0.095(11) Uiso 1 1 calc R . .
C42 C 0.3585(4) 0.6859(3) 0.40944(18) 0.1268(19) Uani 1 1 d D A .
H42 H 0.3003 0.6987 0.3909 0.152 Uiso 1 1 calc R . .
H42A H 0.3843 0.6539 0.3729 0.152 Uiso 1 1 calc R . .
O5 O 0.38529(14) 0.69012(12) 0.52867(9) 0.0688(6) Uani 1 1 d D . .
C43 C 0.3629(3) 0.6298(3) 0.47062(16) 0.1084(16) Uani 1 1 d D A .
H43 H 0.4048 0.5810 0.4697 0.130 Uiso 1 1 calc R . .
H43A H 0.3091 0.6006 0.4737 0.130 Uiso 1 1 calc R . .
C41 C 0.4013(3) 0.7705(3) 0.42840(19) 0.1014(13) Uani 1 1 d D . .
H41 H 0.3639 0.8237 0.4180 0.25(4) Uiso 1 1 calc R A .
H41A H 0.4487 0.7778 0.4023 0.28(4) Uiso 1 1 calc R . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C2 1.895(2) . ?
Si1 C1 1.908(2) . ?
Si1 C3 1.920(2) . ?
Si1 B1 2.046(2) . ?
Si3 C17 1.895(2) . ?
Si3 C18 1.899(2) . ?
Si3 C19 1.9114(19) . ?
Si3 B1 2.040(2) . ?
Si2 C10 1.892(2) . ?
Si2 C9 1.896(2) . ?
Si2 C11 1.911(2) . ?
Si2 B1 2.048(2) . ?
O3 C35 1.442(3) . ?
O3 C32 1.442(3) . ?
O3 Li1 1.940(4) . ?
O1 C25 1.398(2) . ?
O1 B1 1.521(3) . ?
O2 C31 1.447(3) . ?
O2 C28 1.451(3) . ?
O2 Li1 1.933(4) . ?
C11 C16 1.403(3) . ?
C11 C12 1.404(3) . ?
C3 C8 1.397(3) . ?
C3 C4 1.402(3) . ?
C20 C21 1.389(3) . ?
C20 C19 1.399(3) . ?
C24 C23 1.392(3) . ?
C24 C19 1.403(3) . ?
C12 C13 1.399(3) . ?
C4 C5 1.392(3) . ?
C7 C6 1.382(3) . ?
C7 C8 1.393(3) . ?
C13 C14 1.380(4) . ?
C15 C14 1.376(3) . ?
C15 C16 1.394(3) . ?
C27 C25 1.521(3) . ?
C30 C29 1.509(3) . ?
C30 C31 1.512(3) . ?
C6 C5 1.383(3) . ?
C23 C22 1.375(4) . ?
C25 C26 1.515(3) . ?
C29 C28 1.514(4) . ?
C22 C21 1.384(4) . ?
Li1 O5 1.933(4) . ?
Li1 O4 1.942(4) . ?
O4 C45 1.432(5) . ?
O4 C36 1.444(3) . ?
O4 C39 1.519(5) . ?
C37 C36 1.515(3) . ?
C37 C38 1.517(4) . ?
C38 C45 1.430(6) . ?
C38 C39 1.504(6) . ?
C32 C33 1.484(4) . ?
C35 C44 1.419(7) . ?
C35 C34 1.583(7) . ?
C33 C34 1.331(7) . ?
C33 C44 1.600(8) . ?
C40 O5 1.416(3) . ?
C40 C41 1.502(5) . ?
C42 C43 1.433(5) . ?
C42 C41 1.440(5) . ?
O5 C43 1.434(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C1 103.40(10) . . ?
C2 Si1 C3 104.00(10) . . ?
C1 Si1 C3 105.09(9) . . ?
C2 Si1 B1 111.92(9) . . ?
C1 Si1 B1 115.99(9) . . ?
C3 Si1 B1 115.10(9) . . ?
C17 Si3 C18 106.59(11) . . ?
C17 Si3 C19 104.52(9) . . ?
C18 Si3 C19 103.47(9) . . ?
C17 Si3 B1 113.94(9) . . ?
C18 Si3 B1 110.44(9) . . ?
C19 Si3 B1 116.89(8) . . ?
C10 Si2 C9 105.19(11) . . ?
C10 Si2 C11 104.30(9) . . ?
C9 Si2 C11 104.80(10) . . ?
C10 Si2 B1 120.10(10) . . ?
C9 Si2 B1 107.90(9) . . ?
C11 Si2 B1 113.30(9) . . ?
C35 O3 C32 108.28(18) . . ?
C35 O3 Li1 121.20(18) . . ?
C32 O3 Li1 128.26(18) . . ?
C25 O1 B1 121.50(16) . . ?
C31 O2 C28 109.18(17) . . ?
C31 O2 Li1 120.22(16) . . ?
C28 O2 Li1 127.92(18) . . ?
C16 C11 C12 115.95(19) . . ?
C16 C11 Si2 121.53(15) . . ?
C12 C11 Si2 122.51(16) . . ?
C8 C3 C4 115.87(19) . . ?
C8 C3 Si1 122.16(15) . . ?
C4 C3 Si1 121.89(16) . . ?
C21 C20 C19 122.0(2) . . ?
O1 B1 Si3 107.59(13) . . ?
O1 B1 Si1 121.03(13) . . ?
Si3 B1 Si1 109.41(10) . . ?
O1 B1 Si2 101.24(12) . . ?
Si3 B1 Si2 108.91(10) . . ?
Si1 B1 Si2 107.98(10) . . ?
C23 C24 C19 122.3(2) . . ?
C13 C12 C11 121.9(2) . . ?
C5 C4 C3 122.4(2) . . ?
C6 C7 C8 120.4(2) . . ?
C14 C13 C12 120.3(2) . . ?
C20 C19 C24 115.82(18) . . ?
C20 C19 Si3 121.31(15) . . ?
C24 C19 Si3 122.79(15) . . ?
C14 C15 C16 120.4(2) . . ?
C15 C16 C11 122.1(2) . . ?
C29 C30 C31 102.29(19) . . ?
C7 C6 C5 119.1(2) . . ?
C22 C23 C24 120.3(2) . . ?
O2 C31 C30 105.60(17) . . ?
O1 C25 C26 110.94(18) . . ?
O1 C25 C27 108.40(18) . . ?
C26 C25 C27 111.72(19) . . ?
C7 C8 C3 122.2(2) . . ?
C6 C5 C4 120.0(2) . . ?
C15 C14 C13 119.3(2) . . ?
C30 C29 C28 102.28(19) . . ?
C23 C22 C21 118.9(2) . . ?
C22 C21 C20 120.7(2) . . ?
O2 C28 C29 105.61(18) . . ?
O5 Li1 O2 104.74(18) . . ?
O5 Li1 O3 103.0(2) . . ?
O2 Li1 O3 110.69(19) . . ?
O5 Li1 O4 120.1(2) . . ?
O2 Li1 O4 112.4(2) . . ?
O3 Li1 O4 105.47(18) . . ?
C45 O4 C36 107.5(2) . . ?
C45 O4 C39 33.8(3) . . ?
C36 O4 C39 105.6(2) . . ?
C45 O4 Li1 126.2(2) . . ?
C36 O4 Li1 123.30(17) . . ?
C39 O4 Li1 128.4(2) . . ?
C36 C37 C38 103.83(19) . . ?
O4 C36 C37 105.77(18) . . ?
C45 C38 C39 34.1(3) . . ?
C45 C38 C37 102.0(3) . . ?
C39 C38 C37 108.7(3) . . ?
O3 C32 C33 107.1(2) . . ?
C44 C35 O3 108.4(3) . . ?
C44 C35 C34 31.3(3) . . ?
O3 C35 C34 103.6(3) . . ?
C34 C33 C32 107.6(3) . . ?
C34 C33 C44 31.0(3) . . ?
C32 C33 C44 104.3(3) . . ?
C38 C45 O4 109.3(3) . . ?
C38 C39 O4 101.1(4) . . ?
C35 C44 C33 102.0(5) . . ?
C33 C34 C35 107.0(4) . . ?
O5 C40 C41 104.9(2) . . ?
C43 C42 C41 108.0(3) . . ?
C40 O5 C43 107.8(2) . . ?
C40 O5 Li1 130.66(19) . . ?
C43 O5 Li1 120.7(2) . . ?
C42 C43 O5 106.1(3) . . ?
C42 C41 C40 106.1(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
C10 Si2 C11 C16 157.82(17) . . . . ?
C9 Si2 C11 C16 47.52(18) . . . . ?
B1 Si2 C11 C16 -69.86(18) . . . . ?
C10 Si2 C11 C12 -23.82(19) . . . . ?
C9 Si2 C11 C12 -134.11(17) . . . . ?
B1 Si2 C11 C12 108.50(17) . . . . ?
C2 Si1 C3 C8 -19.63(19) . . . . ?
C1 Si1 C3 C8 -127.97(17) . . . . ?
B1 Si1 C3 C8 103.16(18) . . . . ?
C2 Si1 C3 C4 163.65(17) . . . . ?
C1 Si1 C3 C4 55.32(19) . . . . ?
B1 Si1 C3 C4 -73.55(19) . . . . ?
C25 O1 B1 Si3 -118.19(17) . . . . ?
C25 O1 B1 Si1 8.5(2) . . . . ?
C25 O1 B1 Si2 127.63(16) . . . . ?
C17 Si3 B1 O1 -150.12(12) . . . . ?
C18 Si3 B1 O1 -30.21(16) . . . . ?
C19 Si3 B1 O1 87.68(14) . . . . ?
C17 Si3 B1 Si1 76.63(12) . . . . ?
C18 Si3 B1 Si1 -163.45(10) . . . . ?
C19 Si3 B1 Si1 -45.56(13) . . . . ?
C17 Si3 B1 Si2 -41.18(13) . . . . ?
C18 Si3 B1 Si2 78.74(13) . . . . ?
C19 Si3 B1 Si2 -163.37(9) . . . . ?
C2 Si1 B1 O1 -172.47(15) . . . . ?
C1 Si1 B1 O1 -54.17(18) . . . . ?
C3 Si1 B1 O1 69.08(17) . . . . ?
C2 Si1 B1 Si3 -46.61(13) . . . . ?
C1 Si1 B1 Si3 71.69(12) . . . . ?
C3 Si1 B1 Si3 -165.06(9) . . . . ?
C2 Si1 B1 Si2 71.78(12) . . . . ?
C1 Si1 B1 Si2 -169.92(9) . . . . ?
C3 Si1 B1 Si2 -46.67(12) . . . . ?
C10 Si2 B1 O1 -170.35(12) . . . . ?
C9 Si2 B1 O1 -49.99(15) . . . . ?
C11 Si2 B1 O1 65.57(14) . . . . ?
C10 Si2 B1 Si3 76.47(14) . . . . ?
C9 Si2 B1 Si3 -163.17(11) . . . . ?
C11 Si2 B1 Si3 -47.62(12) . . . . ?
C10 Si2 B1 Si1 -42.25(14) . . . . ?
C9 Si2 B1 Si1 78.12(12) . . . . ?
C11 Si2 B1 Si1 -166.33(9) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
Si2 C11 C12 C13 -177.96(18) . . . . ?
C8 C3 C4 C5 -0.1(3) . . . . ?
Si1 C3 C4 C5 176.81(18) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C21 C20 C19 C24 -1.4(3) . . . . ?
C21 C20 C19 Si3 175.41(17) . . . . ?
C23 C24 C19 C20 1.3(3) . . . . ?
C23 C24 C19 Si3 -175.43(17) . . . . ?
C17 Si3 C19 C20 151.72(16) . . . . ?
C18 Si3 C19 C20 40.30(18) . . . . ?
B1 Si3 C19 C20 -81.31(18) . . . . ?
C17 Si3 C19 C24 -31.70(19) . . . . ?
C18 Si3 C19 C24 -143.13(17) . . . . ?
B1 Si3 C19 C24 95.26(18) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
Si2 C11 C16 C15 178.44(17) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C19 C24 C23 C22 -0.6(4) . . . . ?
C28 O2 C31 C30 -13.0(3) . . . . ?
Li1 O2 C31 C30 -175.87(19) . . . . ?
C29 C30 C31 O2 32.2(2) . . . . ?
B1 O1 C25 C26 97.3(2) . . . . ?
B1 O1 C25 C27 -139.65(19) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
Si1 C3 C8 C7 -176.38(16) . . . . ?
C7 C6 C5 C4 1.3(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C31 C30 C29 C28 -38.4(2) . . . . ?
C24 C23 C22 C21 -0.1(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C31 O2 C28 C29 -11.6(3) . . . . ?
Li1 O2 C28 C29 149.6(2) . . . . ?
C30 C29 C28 O2 31.3(3) . . . . ?
C31 O2 Li1 O5 103.3(2) . . . . ?
C28 O2 Li1 O5 -56.0(3) . . . . ?
C31 O2 Li1 O3 -7.0(3) . . . . ?
C28 O2 Li1 O3 -166.38(19) . . . . ?
C31 O2 Li1 O4 -124.7(2) . . . . ?
C28 O2 Li1 O4 76.0(3) . . . . ?
C35 O3 Li1 O5 33.5(3) . . . . ?
C32 O3 Li1 O5 -165.7(2) . . . . ?
C35 O3 Li1 O2 145.0(2) . . . . ?
C32 O3 Li1 O2 -54.2(3) . . . . ?
C35 O3 Li1 O4 -93.2(2) . . . . ?
C32 O3 Li1 O4 67.6(3) . . . . ?
O5 Li1 O4 C45 61.3(5) . . . . ?
O2 Li1 O4 C45 -62.5(5) . . . . ?
O3 Li1 O4 C45 176.8(5) . . . . ?
O5 Li1 O4 C36 -96.9(3) . . . . ?
O2 Li1 O4 C36 139.3(2) . . . . ?
O3 Li1 O4 C36 18.6(3) . . . . ?
O5 Li1 O4 C39 104.1(4) . . . . ?
O2 Li1 O4 C39 -19.7(5) . . . . ?
O3 Li1 O4 C39 -140.4(4) . . . . ?
C45 O4 C36 C37 -2.4(4) . . . . ?
C39 O4 C36 C37 -37.7(3) . . . . ?
Li1 O4 C36 C37 159.3(2) . . . . ?
C38 C37 C36 O4 21.7(3) . . . . ?
C36 C37 C38 C45 -32.6(4) . . . . ?
C36 C37 C38 C39 2.2(4) . . . . ?
C35 O3 C32 C33 11.0(3) . . . . ?
Li1 O3 C32 C33 -151.8(2) . . . . ?
C32 O3 C35 C44 -28.7(5) . . . . ?
Li1 O3 C35 C44 135.6(5) . . . . ?
C32 O3 C35 C34 3.5(4) . . . . ?
Li1 O3 C35 C34 167.8(3) . . . . ?
O3 C32 C33 C34 -23.9(5) . . . . ?
O3 C32 C33 C44 8.2(5) . . . . ?
C39 C38 C45 O4 -73.1(5) . . . . ?
C37 C38 C45 O4 32.6(6) . . . . ?
C36 O4 C45 C38 -19.6(6) . . . . ?
C39 O4 C45 C38 72.5(6) . . . . ?
Li1 O4 C45 C38 179.4(3) . . . . ?
C45 C38 C39 O4 60.2(5) . . . . ?
C37 C38 C39 O4 -23.6(5) . . . . ?
C45 O4 C39 C38 -60.7(5) . . . . ?
C36 O4 C39 C38 37.6(4) . . . . ?
Li1 O4 C39 C38 -160.5(3) . . . . ?
O3 C35 C44 C33 32.0(6) . . . . ?
C34 C35 C44 C33 -54.0(6) . . . . ?
C34 C33 C44 C35 76.1(7) . . . . ?
C32 C33 C44 C35 -24.4(6) . . . . ?
C32 C33 C34 C35 25.7(6) . . . . ?
C44 C33 C34 C35 -62.9(7) . . . . ?
C44 C35 C34 C33 84.4(8) . . . . ?
O3 C35 C34 C33 -18.7(6) . . . . ?
C41 C40 O5 C43 25.6(4) . . . . ?
C41 C40 O5 Li1 -143.3(3) . . . . ?
O2 Li1 O5 C40 120.5(3) . . . . ?
O3 Li1 O5 C40 -123.7(3) . . . . ?
O4 Li1 O5 C40 -7.0(4) . . . . ?
O2 Li1 O5 C43 -47.2(4) . . . . ?
O3 Li1 O5 C43 68.6(4) . . . . ?
O4 Li1 O5 C43 -174.6(3) . . . . ?
C41 C42 C43 O5 17.2(6) . . . . ?
C40 O5 C43 C42 -27.1(5) . . . . ?
Li1 O5 C43 C42 143.1(4) . . . . ?
C43 C42 C41 C40 -1.7(6) . . . . ?
O5 C40 C41 C42 -14.6(5) . . . . ?

#==============================================================================


####################################################################### 
# 
# 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_compound_1a_prime
_database_code_depnum_ccdc_archive 'CCDC 1530271'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; 
 Lithium Methoxytris(dimethylphenylsilyl)borate
;
_chemical_name_common            compound1a_TMEDA
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H52 B Li N2 O Si3'
_chemical_formula_sum            'C31 H52 B Li N2 O Si3'
_chemical_formula_weight         570.77

#==============================================================================

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   12.5945(17)
_cell_length_b                   13.796(2)
_cell_length_c                   19.569(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3400.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    10648
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   '(R. Jacobson, private communication, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      98
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            40127
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0359

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_reflns_number_total             7830
_reflns_number_gt                6924
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+1.9772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(9)
_refine_ls_number_reflns         7830
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.049

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL97 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.80567(4) 0.48009(4) 0.65620(3) 0.01547(11) Uani 1 1 d . . .
Si3 Si 1.04164(4) 0.51921(4) 0.72391(3) 0.01352(11) Uani 1 1 d . . .
Si1 Si 0.96677(4) 0.64559(4) 0.58544(3) 0.01367(11) Uani 1 1 d . . .
O1 O 1.00871(10) 0.43968(9) 0.58124(7) 0.0148(3) Uani 1 1 d . . .
N1 N 1.02338(15) 0.36788(13) 0.40799(10) 0.0260(4) Uani 1 1 d . . .
C3 C 0.95394(16) 0.64178(14) 0.48768(10) 0.0175(4) Uani 1 1 d . A .
C17 C 1.02171(17) 0.63728(14) 0.77162(11) 0.0199(4) Uani 1 1 d . . .
H17 H 1.0525 0.6319 0.8174 0.030 Uiso 1 1 calc R . .
H17A H 0.9456 0.6511 0.7754 0.030 Uiso 1 1 calc R . .
H17B H 1.0567 0.6900 0.7467 0.030 Uiso 1 1 calc R . .
C19 C 1.19129(16) 0.50027(14) 0.71572(10) 0.0175(4) Uani 1 1 d . . .
N2 N 1.21498(14) 0.44732(13) 0.47263(10) 0.0225(4) Uani 1 1 d . . .
C25 C 1.01944(17) 0.34286(14) 0.60451(10) 0.0196(4) Uani 1 1 d . A .
H25 H 0.9496 0.3115 0.6051 0.029 Uiso 1 1 calc R . .
H25A H 1.0492 0.3429 0.6508 0.029 Uiso 1 1 calc R . .
H25B H 1.0669 0.3073 0.5738 0.029 Uiso 1 1 calc R . .
C18 C 1.00151(16) 0.42511(14) 0.78989(10) 0.0185(4) Uani 1 1 d . . .
H18 H 0.9275 0.4358 0.8034 0.028 Uiso 1 1 calc R . .
H18A H 1.0474 0.4309 0.8301 0.028 Uiso 1 1 calc R . .
H18B H 1.0089 0.3601 0.7703 0.028 Uiso 1 1 calc R . .
C20 C 1.23524(17) 0.40736(15) 0.72259(11) 0.0217(4) Uani 1 1 d . . .
H20 H 1.1899 0.3546 0.7336 0.026 Uiso 1 1 calc R . .
C11 C 0.71522(15) 0.48027(16) 0.57824(11) 0.0205(4) Uani 1 1 d . . .
C5 C 1.0278(2) 0.68028(18) 0.37517(11) 0.0290(5) Uani 1 1 d . A .
H5 H 1.0874 0.6973 0.3480 0.035 Uiso 1 1 calc R . .
B1 B 0.96054(17) 0.51224(15) 0.63199(11) 0.0131(4) Uani 1 1 d . A .
C8 C 0.85630(17) 0.62725(15) 0.45493(11) 0.0207(4) Uani 1 1 d . . .
H8 H 0.7968 0.6075 0.4814 0.025 Uiso 1 1 calc R A .
C15 C 0.67266(19) 0.41056(19) 0.46705(13) 0.0312(6) Uani 1 1 d . . .
H15 H 0.6885 0.3655 0.4318 0.037 Uiso 1 1 calc R . .
C2 C 1.09422(17) 0.71681(16) 0.59730(11) 0.0210(5) Uani 1 1 d . A 1
H2 H 1.1018 0.7351 0.6454 0.032 Uiso 1 1 calc R A 1
H2A H 1.0919 0.7754 0.5690 0.032 Uiso 1 1 calc R A 1
H2B H 1.1548 0.6767 0.5836 0.032 Uiso 1 1 calc R A 1
C6 C 0.92915(19) 0.66735(16) 0.34516(12) 0.0270(5) Uani 1 1 d . . .
H6 H 0.9205 0.6768 0.2974 0.032 Uiso 1 1 calc R A .
C9 C 0.74181(18) 0.56209(17) 0.72203(12) 0.0270(5) Uani 1 1 d . . .
H9 H 0.7775 0.5536 0.7661 0.041 Uiso 1 1 calc R . .
H9A H 0.6665 0.5454 0.7267 0.041 Uiso 1 1 calc R . .
H9B H 0.7484 0.6297 0.7073 0.041 Uiso 1 1 calc R . .
C7 C 0.84352(18) 0.64074(17) 0.38490(11) 0.0252(5) Uani 1 1 d . A .
H7 H 0.7758 0.6316 0.3645 0.030 Uiso 1 1 calc R . .
C21 C 1.34342(18) 0.38998(17) 0.71371(12) 0.0264(5) Uani 1 1 d . . .
H21 H 1.3706 0.3262 0.7188 0.032 Uiso 1 1 calc R . .
C12 C 0.62782(17) 0.54175(17) 0.57026(13) 0.0280(5) Uani 1 1 d . . .
H12 H 0.6115 0.5871 0.6052 0.034 Uiso 1 1 calc R . .
C10 C 0.77693(17) 0.35471(16) 0.69251(11) 0.0230(4) Uani 1 1 d . . .
H10 H 0.7007 0.3483 0.7013 0.035 Uiso 1 1 calc R . .
H10A H 0.8162 0.3461 0.7353 0.035 Uiso 1 1 calc R . .
H10B H 0.7992 0.3052 0.6596 0.035 Uiso 1 1 calc R . .
C1 C 0.85780(18) 0.73256(16) 0.61003(12) 0.0231(5) Uani 1 1 d . A 1
H1 H 0.8679 0.7941 0.5858 0.035 Uiso 1 1 calc R A 1
H1A H 0.8600 0.7440 0.6594 0.035 Uiso 1 1 calc R A 1
H1B H 0.7888 0.7048 0.5976 0.035 Uiso 1 1 calc R A 1
C24 C 1.26301(17) 0.57518(16) 0.70118(12) 0.0243(5) Uani 1 1 d . . .
H24 H 1.2372 0.6397 0.6977 0.029 Uiso 1 1 calc R . .
C13 C 0.56413(19) 0.5378(2) 0.51198(14) 0.0366(6) Uani 1 1 d . . .
H13 H 0.5053 0.5804 0.5075 0.044 Uiso 1 1 calc R . .
C28 C 0.9483(2) 0.40401(18) 0.35732(13) 0.0307(5) Uani 1 1 d . A .
H28 H 0.9489 0.3614 0.3173 0.046 Uiso 1 1 calc R . .
H28A H 0.9686 0.4697 0.3436 0.046 Uiso 1 1 calc R . .
H28B H 0.8768 0.4052 0.3771 0.046 Uiso 1 1 calc R . .
C27 C 1.2182(2) 0.3645(2) 0.42643(15) 0.0429(7) Uani 1 1 d . A 1
H27 H 1.2123 0.3039 0.4533 0.051 Uiso 1 1 calc R A 1
H27A H 1.2873 0.3636 0.4023 0.051 Uiso 1 1 calc R A 1
C23 C 1.37087(18) 0.55802(18) 0.69169(13) 0.0297(5) Uani 1 1 d . . .
H23 H 1.4171 0.6103 0.6811 0.036 Uiso 1 1 calc R . .
C4 C 1.03900(18) 0.66815(16) 0.44538(11) 0.0237(5) Uani 1 1 d . . .
H4 H 1.1068 0.6781 0.4654 0.028 Uiso 1 1 calc R A .
C22 C 1.41092(18) 0.46514(19) 0.69760(12) 0.0309(6) Uani 1 1 d . . .
H22 H 1.4844 0.4532 0.6906 0.037 Uiso 1 1 calc R . .
C16 C 0.73600(18) 0.41484(16) 0.52505(12) 0.0246(5) Uani 1 1 d . . .
H16 H 0.7950 0.3723 0.5288 0.030 Uiso 1 1 calc R . .
C30 C 1.26837(18) 0.53310(19) 0.44525(14) 0.0358(6) Uani 1 1 d . A .
H30 H 1.2305 0.5559 0.4046 0.054 Uiso 1 1 calc R . .
H30A H 1.3416 0.5165 0.4329 0.054 Uiso 1 1 calc R . .
H30B H 1.2688 0.5844 0.4799 0.054 Uiso 1 1 calc R . .
C31 C 1.2748(2) 0.4208(2) 0.53604(15) 0.0439(7) Uani 1 1 d . A .
H31 H 1.3481 0.4042 0.5241 0.066 Uiso 1 1 calc R . .
H31A H 1.2407 0.3651 0.5579 0.066 Uiso 1 1 calc R . .
H31B H 1.2747 0.4759 0.5676 0.066 Uiso 1 1 calc R . .
C14 C 0.58662(19) 0.4719(2) 0.46072(14) 0.0368(6) Uani 1 1 d . . .
H14 H 0.5429 0.4688 0.4212 0.044 Uiso 1 1 calc R . .
Li1 Li 1.0499(3) 0.4642(2) 0.49130(17) 0.0185(7) Uani 1 1 d . A .
C29 C 0.9908(3) 0.27114(18) 0.42884(14) 0.0506(9) Uani 1 1 d . A .
H29 H 0.9894 0.2284 0.3889 0.076 Uiso 1 1 calc R . .
H29A H 0.9198 0.2741 0.4492 0.076 Uiso 1 1 calc R . .
H29B H 1.0412 0.2458 0.4625 0.076 Uiso 1 1 calc R . .
C26 C 1.1313(2) 0.3684(3) 0.37583(15) 0.0524(9) Uani 1 1 d . A 1
H26 H 1.1374 0.3121 0.3447 0.063 Uiso 1 1 calc R A 1
H26A H 1.1391 0.4279 0.3480 0.063 Uiso 1 1 calc R A 1


#==============================================================================

# MOLECULAR GEOMETRY

_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
Si2 C9 1.894(2) . ?
Si2 C11 1.904(2) . ?
Si2 C10 1.905(2) . ?
Si2 B1 2.056(2) . ?
Si3 C17 1.894(2) . ?
Si3 C18 1.899(2) . ?
Si3 C19 1.910(2) . ?
Si3 B1 2.071(2) . ?
Si1 C1 1.885(2) . ?
Si1 C2 1.896(2) . ?
Si1 C3 1.920(2) . ?
Si1 B1 2.054(2) . ?
O1 C25 1.418(2) . ?
O1 B1 1.535(2) . ?
O1 Li1 1.866(4) . ?
N1 C29 1.455(3) . ?
N1 C28 1.458(3) . ?
N1 C26 1.498(3) . ?
N1 Li1 2.129(4) . ?
C3 C8 1.401(3) . ?
C3 C4 1.402(3) . ?
C3 Li1 2.733(4) . ?
C19 C24 1.402(3) . ?
C19 C20 1.403(3) . ?
N2 C27 1.458(3) . ?
N2 C30 1.463(3) . ?
N2 C31 1.497(3) . ?
N2 Li1 2.124(4) . ?
C20 C21 1.394(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.403(3) . ?
C5 C6 1.386(3) . ?
C5 C4 1.391(3) . ?
C8 C7 1.392(3) . ?
C15 C14 1.380(4) . ?
C15 C16 1.389(3) . ?
C6 C7 1.379(3) . ?
C21 C22 1.377(3) . ?
C12 C13 1.395(3) . ?
C24 C23 1.391(3) . ?
C13 C14 1.383(4) . ?
C27 C26 1.477(4) . ?
C23 C22 1.382(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
C9 Si2 C11 106.87(10) . . ?
C9 Si2 C10 102.01(11) . . ?
C11 Si2 C10 100.74(10) . . ?
C9 Si2 B1 115.52(10) . . ?
C11 Si2 B1 112.51(9) . . ?
C10 Si2 B1 117.53(9) . . ?
C17 Si3 C18 102.55(10) . . ?
C17 Si3 C19 106.85(9) . . ?
C18 Si3 C19 103.07(9) . . ?
C17 Si3 B1 113.75(9) . . ?
C18 Si3 B1 115.31(9) . . ?
C19 Si3 B1 114.05(9) . . ?
C1 Si1 C2 104.79(10) . . ?
C1 Si1 C3 102.15(10) . . ?
C2 Si1 C3 101.97(9) . . ?
C1 Si1 B1 115.39(10) . . ?
C2 Si1 B1 116.23(9) . . ?
C3 Si1 B1 114.46(9) . . ?
C25 O1 B1 116.37(14) . . ?
C25 O1 Li1 116.58(15) . . ?
B1 O1 Li1 127.01(15) . . ?
C29 N1 C28 108.73(19) . . ?
C29 N1 C26 112.2(2) . . ?
C28 N1 C26 107.5(2) . . ?
C29 N1 Li1 113.70(18) . . ?
C28 N1 Li1 114.14(17) . . ?
C26 N1 Li1 100.16(18) . . ?
C8 C3 C4 115.96(19) . . ?
C8 C3 Si1 122.24(16) . . ?
C4 C3 Si1 121.12(16) . . ?
C8 C3 Li1 105.75(15) . . ?
C4 C3 Li1 84.84(14) . . ?
Si1 C3 Li1 87.80(10) . . ?
C24 C19 C20 116.03(19) . . ?
C24 C19 Si3 123.52(15) . . ?
C20 C19 Si3 120.44(15) . . ?
C27 N2 C30 113.2(2) . . ?
C27 N2 C31 108.0(2) . . ?
C30 N2 C31 105.65(19) . . ?
C27 N2 Li1 102.71(17) . . ?
C30 N2 Li1 115.11(17) . . ?
C31 N2 Li1 112.14(17) . . ?
C21 C20 C19 122.1(2) . . ?
C12 C11 C16 117.0(2) . . ?
C12 C11 Si2 124.15(18) . . ?
C16 C11 Si2 118.83(16) . . ?
C6 C5 C4 119.6(2) . . ?
O1 B1 Si1 106.38(12) . . ?
O1 B1 Si2 112.54(13) . . ?
Si1 B1 Si2 109.37(10) . . ?
O1 B1 Si3 113.41(13) . . ?
Si1 B1 Si3 108.95(10) . . ?
Si2 B1 Si3 106.13(10) . . ?
C7 C8 C3 122.2(2) . . ?
C14 C15 C16 119.9(2) . . ?
C7 C6 C5 119.8(2) . . ?
C6 C7 C8 120.0(2) . . ?
C22 C21 C20 120.1(2) . . ?
C13 C12 C11 121.3(2) . . ?
C23 C24 C19 122.1(2) . . ?
C14 C13 C12 120.0(2) . . ?
N2 C27 C26 111.5(2) . . ?
C22 C23 C24 120.2(2) . . ?
C5 C4 C3 122.5(2) . . ?
C21 C22 C23 119.5(2) . . ?
C15 C16 C11 121.8(2) . . ?
C15 C14 C13 119.9(2) . . ?
O1 Li1 N2 114.48(18) . . ?
O1 Li1 N1 124.44(18) . . ?
N2 Li1 N1 87.32(14) . . ?
O1 Li1 C3 93.67(14) . . ?
N2 Li1 C3 121.78(16) . . ?
N1 Li1 C3 118.06(15) . . ?
C27 C26 N1 113.0(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
C1 Si1 C3 C8 -48.93(19) . . . . ?
C2 Si1 C3 C8 -157.14(17) . . . . ?
B1 Si1 C3 C8 76.51(19) . . . . ?
C1 Si1 C3 C4 121.17(18) . . . . ?
C2 Si1 C3 C4 12.96(19) . . . . ?
B1 Si1 C3 C4 -113.40(18) . . . . ?
C1 Si1 C3 Li1 -156.21(11) . . . . ?
C2 Si1 C3 Li1 95.58(11) . . . . ?
B1 Si1 C3 Li1 -30.77(12) . . . . ?
C17 Si3 C19 C24 -40.29(19) . . . . ?
C18 Si3 C19 C24 -147.96(18) . . . . ?
B1 Si3 C19 C24 86.29(19) . . . . ?
C17 Si3 C19 C20 141.30(17) . . . . ?
C18 Si3 C19 C20 33.63(18) . . . . ?
B1 Si3 C19 C20 -92.12(18) . . . . ?
C24 C19 C20 C21 -1.7(3) . . . . ?
Si3 C19 C20 C21 176.87(17) . . . . ?
C9 Si2 C11 C12 8.4(2) . . . . ?
C10 Si2 C11 C12 114.59(19) . . . . ?
B1 Si2 C11 C12 -119.41(18) . . . . ?
C9 Si2 C11 C16 -171.31(17) . . . . ?
C10 Si2 C11 C16 -65.12(18) . . . . ?
B1 Si2 C11 C16 60.88(19) . . . . ?
C25 O1 B1 Si1 175.82(13) . . . . ?
Li1 O1 B1 Si1 -6.7(2) . . . . ?
C25 O1 B1 Si2 -64.43(18) . . . . ?
Li1 O1 B1 Si2 113.10(19) . . . . ?
C25 O1 B1 Si3 56.08(19) . . . . ?
Li1 O1 B1 Si3 -126.40(18) . . . . ?
C1 Si1 B1 O1 149.51(12) . . . . ?
C2 Si1 B1 O1 -87.20(14) . . . . ?
C3 Si1 B1 O1 31.36(15) . . . . ?
C1 Si1 B1 Si2 27.72(14) . . . . ?
C2 Si1 B1 Si2 151.01(10) . . . . ?
C3 Si1 B1 Si2 -90.43(11) . . . . ?
C1 Si1 B1 Si3 -87.89(12) . . . . ?
C2 Si1 B1 Si3 35.40(14) . . . . ?
C3 Si1 B1 Si3 153.96(9) . . . . ?
C9 Si2 B1 O1 177.01(13) . . . . ?
C11 Si2 B1 O1 -59.90(15) . . . . ?
C10 Si2 B1 O1 56.43(16) . . . . ?
C9 Si2 B1 Si1 -64.99(13) . . . . ?
C11 Si2 B1 Si1 58.10(13) . . . . ?
C10 Si2 B1 Si1 174.43(10) . . . . ?
C9 Si2 B1 Si3 52.40(13) . . . . ?
C11 Si2 B1 Si3 175.49(9) . . . . ?
C10 Si2 B1 Si3 -68.18(13) . . . . ?
C17 Si3 B1 O1 156.79(13) . . . . ?
C18 Si3 B1 O1 -85.12(15) . . . . ?
C19 Si3 B1 O1 33.90(16) . . . . ?
C17 Si3 B1 Si1 38.53(13) . . . . ?
C18 Si3 B1 Si1 156.61(10) . . . . ?
C19 Si3 B1 Si1 -84.37(12) . . . . ?
C17 Si3 B1 Si2 -79.14(12) . . . . ?
C18 Si3 B1 Si2 38.95(13) . . . . ?
C19 Si3 B1 Si2 157.96(9) . . . . ?
C4 C3 C8 C7 -1.7(3) . . . . ?
Si1 C3 C8 C7 168.84(17) . . . . ?
Li1 C3 C8 C7 -93.6(2) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C3 C8 C7 C6 1.4(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
Si2 C11 C12 C13 -179.56(17) . . . . ?
C20 C19 C24 C23 2.2(3) . . . . ?
Si3 C19 C24 C23 -176.25(18) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C30 N2 C27 C26 -84.7(3) . . . . ?
C31 N2 C27 C26 158.7(2) . . . . ?
Li1 N2 C27 C26 40.0(3) . . . . ?
C19 C24 C23 C22 -1.1(4) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
Si1 C3 C4 C5 -170.08(18) . . . . ?
Li1 C3 C4 C5 105.6(2) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C24 C23 C22 C21 -0.7(4) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
Si2 C11 C16 C15 179.43(17) . . . . ?
C16 C15 C14 C13 0.4(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C25 O1 Li1 N2 -66.3(2) . . . . ?
B1 O1 Li1 N2 116.14(19) . . . . ?
C25 O1 Li1 N1 38.1(3) . . . . ?
B1 O1 Li1 N1 -139.38(19) . . . . ?
C25 O1 Li1 C3 166.14(14) . . . . ?
B1 O1 Li1 C3 -11.4(2) . . . . ?
C27 N2 Li1 O1 113.9(2) . . . . ?
C30 N2 Li1 O1 -122.6(2) . . . . ?
C31 N2 Li1 O1 -1.8(3) . . . . ?
C27 N2 Li1 N1 -13.0(2) . . . . ?
C30 N2 Li1 N1 110.46(19) . . . . ?
C31 N2 Li1 N1 -128.72(19) . . . . ?
C27 N2 Li1 C3 -134.7(2) . . . . ?
C30 N2 Li1 C3 -11.2(3) . . . . ?
C31 N2 Li1 C3 109.6(2) . . . . ?
C29 N1 Li1 O1 -12.7(3) . . . . ?
C28 N1 Li1 O1 112.8(2) . . . . ?
C26 N1 Li1 O1 -132.6(3) . . . . ?
C29 N1 Li1 N2 105.4(2) . . . . ?
C28 N1 Li1 N2 -129.08(18) . . . . ?
C26 N1 Li1 N2 -14.5(2) . . . . ?
C29 N1 Li1 C3 -129.7(2) . . . . ?
C28 N1 Li1 C3 -4.1(3) . . . . ?
C26 N1 Li1 C3 110.4(2) . . . . ?
C8 C3 Li1 O1 -98.65(18) . . . . ?
C4 C3 Li1 O1 145.81(17) . . . . ?
Si1 C3 Li1 O1 24.30(14) . . . . ?
C8 C3 Li1 N2 139.5(2) . . . . ?
C4 C3 Li1 N2 23.9(2) . . . . ?
Si1 C3 Li1 N2 -97.58(17) . . . . ?
C8 C3 Li1 N1 33.9(2) . . . . ?
C4 C3 Li1 N1 -81.6(2) . . . . ?
Si1 C3 Li1 N1 156.87(16) . . . . ?
N2 C27 C26 N1 -60.2(4) . . . . ?
C29 N1 C26 C27 -79.2(3) . . . . ?
C28 N1 C26 C27 161.3(2) . . . . ?
Li1 N1 C26 C27 41.8(3) . . . . ?

#==============================================================================

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

data_compound_1a
_database_code_depnum_ccdc_archive 'CCDC 1530270'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; 
 Lithium Methoxytris(dimethylphenylsilyl)borate
;

_chemical_name_common            compound1a
_chemical_melting_point          '108--109 \%C.'
_chemical_formula_moiety         'C33 H52 B Li O3 Si3'
_chemical_formula_sum            'C33 H52 B Li O3 Si3'
_chemical_formula_weight         598.77

#==============================================================================

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.216(2)
_cell_length_b                   20.479(4)
_cell_length_c                   30.789(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.103(4)
_cell_angle_gamma                90.00
_cell_volume                     7044(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13671
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      29.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9252
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_process_details   '(R. Jacobson, private communication, 1998)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            92373
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0482

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_reflns_number_total             15760
_reflns_number_gt                13724
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+34.6840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15760
_refine_ls_number_parameters     823
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2678
_refine_ls_wR_factor_gt          0.2627
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.100

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL97 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si5 Si 0.01505(10) 0.01435(6) 0.63992(4) 0.0249(2) Uani 1 1 d . . .
Si6 Si -0.18213(10) 0.10148(6) 0.68890(4) 0.0259(3) Uani 1 1 d . . .
Si3 Si 0.56292(10) 0.01350(6) 0.86528(4) 0.0247(2) Uani 1 1 d . . .
Si2 Si 0.34471(10) 0.10207(6) 0.81717(4) 0.0266(3) Uani 1 1 d . . .
Si4 Si -0.15049(10) 0.12281(6) 0.58228(4) 0.0252(2) Uani 1 1 d . . .
Si1 Si 0.43227(10) 0.12465(6) 0.92371(4) 0.0247(2) Uani 1 1 d . . .
O4 O 0.0294(3) 0.16077(15) 0.64895(10) 0.0292(6) Uani 1 1 d . B .
O1 O 0.5780(3) 0.15988(15) 0.85547(9) 0.0264(6) Uani 1 1 d . . .
C46 C 0.1614(4) 0.0128(2) 0.61275(14) 0.0269(8) Uani 1 1 d . . .
C19 C 0.7225(4) 0.0091(2) 0.89217(14) 0.0256(8) Uani 1 1 d . . .
C54 C -0.2859(4) 0.1751(2) 0.68890(14) 0.0292(9) Uani 1 1 d . . .
C45 C -0.0855(4) -0.0483(2) 0.60967(16) 0.0329(10) Uani 1 1 d . . .
H45 H -0.1103 -0.0323 0.5803 0.049 Uiso 1 1 calc R . .
H45A H -0.1564 -0.0557 0.6255 0.049 Uiso 1 1 calc R . .
H45B H -0.0417 -0.0895 0.6077 0.049 Uiso 1 1 calc R . .
C11 C 0.2448(4) 0.1776(2) 0.81581(14) 0.0294(9) Uani 1 1 d . . .
C3 C 0.4245(4) 0.2164(2) 0.93373(14) 0.0291(9) Uani 1 1 d . . .
C24 C 0.8198(4) 0.0292(2) 0.86999(16) 0.0329(10) Uani 1 1 d . . .
H24 H 0.8057 0.0456 0.8411 0.040 Uiso 1 1 calc R . .
B2 B -0.0623(4) 0.1055(2) 0.64213(15) 0.0236(9) Uani 1 1 d . . .
C47 C 0.1677(4) -0.0103(2) 0.57025(16) 0.0354(10) Uani 1 1 d . . .
H47 H 0.0973 -0.0268 0.5546 0.042 Uiso 1 1 calc R . .
C52 C -0.1141(4) 0.0990(3) 0.74770(15) 0.0384(11) Uani 1 1 d . . .
H52 H -0.0816 0.1421 0.7560 0.058 Uiso 1 1 calc R . .
H52A H -0.0497 0.0665 0.7506 0.058 Uiso 1 1 calc R . .
H52B H -0.1760 0.0872 0.7668 0.058 Uiso 1 1 calc R . .
C53 C -0.2826(4) 0.0269(2) 0.68491(16) 0.0339(10) Uani 1 1 d . . .
H53 H -0.3446 0.0314 0.7052 0.051 Uiso 1 1 calc R . .
H53A H -0.2348 -0.0122 0.6924 0.051 Uiso 1 1 calc R . .
H53B H -0.3204 0.0229 0.6551 0.051 Uiso 1 1 calc R . .
C37 C -0.0671(4) 0.0970(2) 0.53386(14) 0.0313(9) Uani 1 1 d . . .
H37 H -0.0674 0.0492 0.5316 0.047 Uiso 1 1 calc R . .
H37A H 0.0157 0.1126 0.5380 0.047 Uiso 1 1 calc R . .
H37B H -0.1066 0.1158 0.5071 0.047 Uiso 1 1 calc R . .
C17 C 0.5772(4) -0.0282(2) 0.81069(16) 0.0362(10) Uani 1 1 d . . .
H17 H 0.6145 -0.0712 0.8156 0.054 Uiso 1 1 calc R . .
H17A H 0.6269 -0.0014 0.7931 0.054 Uiso 1 1 calc R . .
H17B H 0.4976 -0.0336 0.7953 0.054 Uiso 1 1 calc R . .
C25 C 0.6316(4) 0.1588(2) 0.81551(16) 0.0350(10) Uani 1 1 d . . .
H25 H 0.6379 0.1136 0.8056 0.053 Uiso 1 1 calc R . .
H25A H 0.7117 0.1782 0.8197 0.053 Uiso 1 1 calc R . .
H25B H 0.5823 0.1840 0.7936 0.053 Uiso 1 1 calc R . .
C2 C 0.5355(5) 0.0949(2) 0.97154(15) 0.0351(10) Uani 1 1 d . . .
H2 H 0.5134 0.1157 0.9983 0.053 Uiso 1 1 calc R . .
H2A H 0.6183 0.1062 0.9669 0.053 Uiso 1 1 calc R . .
H2B H 0.5282 0.0474 0.9741 0.053 Uiso 1 1 calc R . .
C10 C 0.2432(4) 0.0292(2) 0.82263(18) 0.0370(11) Uani 1 1 d . . .
H10 H 0.2219 0.0262 0.8528 0.056 Uiso 1 1 calc R . .
H10A H 0.2848 -0.0107 0.8150 0.056 Uiso 1 1 calc R . .
H10B H 0.1703 0.0345 0.8029 0.056 Uiso 1 1 calc R . .
C59 C -0.4112(4) 0.1710(3) 0.68313(16) 0.0364(10) Uani 1 1 d . . .
H59 H -0.4479 0.1293 0.6792 0.044 Uiso 1 1 calc R . .
C60 C 0.1039(4) 0.1611(3) 0.68891(16) 0.0381(11) Uani 1 1 d . . .
H60 H 0.0644 0.1857 0.7109 0.057 Uiso 1 1 calc R . .
H60A H 0.1806 0.1818 0.6843 0.057 Uiso 1 1 calc R . .
H60B H 0.1178 0.1162 0.6990 0.057 Uiso 1 1 calc R . .
C18 C 0.4748(4) -0.0480(2) 0.89521(17) 0.0348(10) Uani 1 1 d . . .
H18 H 0.5180 -0.0896 0.8973 0.052 Uiso 1 1 calc R . .
H18A H 0.3960 -0.0544 0.8793 0.052 Uiso 1 1 calc R . .
H18B H 0.4646 -0.0317 0.9246 0.052 Uiso 1 1 calc R . .
C23 C 0.9371(4) 0.0255(3) 0.88916(18) 0.0405(11) Uani 1 1 d . . .
H23 H 1.0010 0.0403 0.8734 0.049 Uiso 1 1 calc R . .
C16 C 0.1221(4) 0.1749(2) 0.82295(15) 0.0327(10) Uani 1 1 d . . .
H16 H 0.0870 0.1341 0.8291 0.039 Uiso 1 1 calc R . .
C9 C 0.3828(5) 0.0967(3) 0.75813(16) 0.0409(11) Uani 1 1 d . . .
H9 H 0.4473 0.0649 0.7559 0.061 Uiso 1 1 calc R . .
H9A H 0.4090 0.1396 0.7486 0.061 Uiso 1 1 calc R . .
H9B H 0.3118 0.0829 0.7396 0.061 Uiso 1 1 calc R . .
C44 C 0.0562(4) -0.0270(2) 0.69468(15) 0.0339(10) Uani 1 1 d . . .
H44 H -0.0148 -0.0297 0.7110 0.051 Uiso 1 1 calc R . .
H44A H 0.1184 -0.0016 0.7114 0.051 Uiso 1 1 calc R . .
H44B H 0.0862 -0.0711 0.6898 0.051 Uiso 1 1 calc R . .
C4 C 0.5206(4) 0.2512(2) 0.95551(15) 0.0347(10) Uani 1 1 d . . .
H4 H 0.5914 0.2282 0.9654 0.042 Uiso 1 1 calc R . .
C51 C 0.2689(4) 0.0346(2) 0.63430(15) 0.0327(9) Uani 1 1 d . . .
H51 H 0.2692 0.0499 0.6634 0.039 Uiso 1 1 calc R . .
C36 C -0.3042(4) 0.0850(2) 0.57260(16) 0.0347(10) Uani 1 1 d . . .
H36 H -0.3424 0.0999 0.5445 0.052 Uiso 1 1 calc R . .
H36A H -0.3530 0.0982 0.5959 0.052 Uiso 1 1 calc R . .
H36B H -0.2968 0.0373 0.5724 0.052 Uiso 1 1 calc R . .
C48 C 0.2750(5) -0.0098(3) 0.55028(18) 0.0429(12) Uani 1 1 d . . .
H48 H 0.2759 -0.0255 0.5213 0.051 Uiso 1 1 calc R . .
C38 C -0.1753(5) 0.2140(2) 0.57202(14) 0.0338(10) Uani 1 1 d . . .
B1 B 0.4881(4) 0.1062(2) 0.86331(14) 0.0224(8) Uani 1 1 d . . .
C20 C 0.7496(4) -0.0164(2) 0.93404(16) 0.0356(10) Uani 1 1 d . . .
H20 H 0.6866 -0.0319 0.9499 0.043 Uiso 1 1 calc R . .
C15 C 0.0516(5) 0.2312(3) 0.82111(16) 0.0404(11) Uani 1 1 d . . .
H15 H -0.0308 0.2282 0.8259 0.048 Uiso 1 1 calc R . .
C8 C 0.3220(5) 0.2536(2) 0.92085(16) 0.0362(10) Uani 1 1 d . . .
H8 H 0.2550 0.2324 0.9059 0.043 Uiso 1 1 calc R . .
C22 C 0.9614(5) 0.0009(3) 0.93059(19) 0.0438(12) Uani 1 1 d . . .
H22 H 1.0414 -0.0019 0.9434 0.053 Uiso 1 1 calc R . .
C43 C -0.2801(5) 0.2456(3) 0.58267(17) 0.0413(12) Uani 1 1 d . . .
H43 H -0.3392 0.2211 0.5959 0.050 Uiso 1 1 calc R . .
C6 C 0.4123(6) 0.3527(3) 0.94978(19) 0.0510(14) Uani 1 1 d . . .
H6 H 0.4085 0.3984 0.9548 0.061 Uiso 1 1 calc R . .
C62 C 0.1175(6) 0.3955(3) 0.7077(2) 0.0571(16) Uani 1 1 d . . .
H62 H 0.1508 0.3786 0.7363 0.07(4) Uiso 0.50 1 calc PR A 1
H62A H 0.1410 0.4417 0.7048 0.08(6) Uiso 0.50 1 calc PR A 1
H62B H 0.1442 0.4329 0.6906 0.3(2) Uiso 0.50 1 calc PR A 2
H62C H 0.1459 0.4015 0.7388 0.05(4) Uiso 0.50 1 calc PR A 2
C1 C 0.2798(4) 0.0927(3) 0.93467(17) 0.0388(11) Uani 1 1 d . . .
H1 H 0.2812 0.0448 0.9349 0.058 Uiso 1 1 calc R . .
H1A H 0.2200 0.1080 0.9118 0.058 Uiso 1 1 calc R . .
H1B H 0.2591 0.1086 0.9630 0.058 Uiso 1 1 calc R . .
C14 C 0.1002(5) 0.2913(3) 0.81243(19) 0.0477(13) Uani 1 1 d . . .
H14 H 0.0519 0.3294 0.8112 0.057 Uiso 1 1 calc R . .
C5 C 0.5150(5) 0.3180(3) 0.96299(18) 0.0450(13) Uani 1 1 d . . .
H5 H 0.5820 0.3400 0.9773 0.054 Uiso 1 1 calc R . .
C49 C 0.3801(4) 0.0132(3) 0.57228(18) 0.0414(11) Uani 1 1 d . . .
H49 H 0.4528 0.0141 0.5587 0.050 Uiso 1 1 calc R . .
C21 C 0.8676(5) -0.0197(3) 0.95300(17) 0.0440(12) Uani 1 1 d . . .
H21 H 0.8830 -0.0363 0.9818 0.053 Uiso 1 1 calc R . .
C56 C -0.3108(6) 0.2932(3) 0.6948(2) 0.0504(14) Uani 1 1 d . . .
H56 H -0.2754 0.3352 0.6987 0.061 Uiso 1 1 calc R . .
C50 C 0.3753(4) 0.0346(3) 0.61443(17) 0.0397(11) Uani 1 1 d . . .
H50 H 0.4464 0.0497 0.6303 0.048 Uiso 1 1 calc R . .
C55 C -0.2379(5) 0.2378(3) 0.69531(18) 0.0425(12) Uani 1 1 d . . .
H55 H -0.1535 0.2428 0.7001 0.051 Uiso 1 1 calc R . .
C7 C 0.3148(6) 0.3200(3) 0.92909(18) 0.0464(13) Uani 1 1 d . . .
H7 H 0.2431 0.3431 0.9206 0.056 Uiso 1 1 calc R . .
C12 C 0.2902(5) 0.2384(3) 0.80669(18) 0.0412(11) Uani 1 1 d . . .
H12 H 0.3718 0.2417 0.8010 0.049 Uiso 1 1 calc R . .
C39 C -0.0921(5) 0.2528(3) 0.55274(16) 0.0434(12) Uani 1 1 d . B .
H39 H -0.0213 0.2332 0.5440 0.052 Uiso 1 1 calc R . .
C13 C 0.2208(6) 0.2951(3) 0.8055(2) 0.0514(14) Uani 1 1 d . . .
H13 H 0.2560 0.3361 0.8001 0.062 Uiso 1 1 calc R . .
C58 C -0.4838(5) 0.2268(3) 0.68306(18) 0.0466(13) Uani 1 1 d . . .
H58 H -0.5684 0.2225 0.6790 0.056 Uiso 1 1 calc R . .
C64 C -0.0386(6) 0.3624(3) 0.65600(18) 0.0471(13) Uani 1 1 d . . .
H64 H -0.1162 0.3392 0.6518 0.057 Uiso 1 1 calc R B .
H64A H -0.0384 0.3986 0.6347 0.057 Uiso 1 1 calc R . .
C40 C -0.1100(7) 0.3199(3) 0.54585(18) 0.0576(17) Uani 1 1 d . . .
H40 H -0.0497 0.3453 0.5341 0.069 Uiso 1 1 calc R . .
C41 C -0.2143(7) 0.3492(3) 0.55598(18) 0.0585(18) Uani 1 1 d . . .
H41 H -0.2276 0.3943 0.5505 0.070 Uiso 1 1 calc R . .
C57 C -0.4334(6) 0.2874(3) 0.68887(19) 0.0505(14) Uani 1 1 d . . .
H57 H -0.4827 0.3251 0.6888 0.061 Uiso 1 1 calc R . .
C42 C -0.2996(6) 0.3118(3) 0.5743(2) 0.0579(17) Uani 1 1 d . . .
H42 H -0.3721 0.3315 0.5814 0.070 Uiso 1 1 calc R . .
C63 C -0.0166(6) 0.3873(4) 0.7016(2) 0.0643(18) Uani 1 1 d . . .
H63 H -0.0444 0.3556 0.7228 0.077 Uiso 1 1 calc R . .
H63A H -0.0577 0.4296 0.7050 0.077 Uiso 1 1 calc R . .
C68 C 0.3740(12) 0.2031(9) 0.5678(5) 0.046(4) Uani 0.55(3) 1 d P B 1
H68 H 0.4209 0.1899 0.5951 0.056 Uiso 0.55(3) 1 calc PR B 1
H68A H 0.4112 0.1836 0.5428 0.056 Uiso 0.55(3) 1 calc PR B 1
Li2 Li 0.0507(9) 0.2388(4) 0.6203(3) 0.045(2) Uani 1 1 d . . .
C71 C 0.314(4) 0.2858(14) 0.5453(9) 0.103(11) Uani 0.45(3) 1 d PU B 2
H71 H 0.3866 0.3128 0.5426 0.123 Uiso 0.45(3) 1 calc PR B 2
H71A H 0.2593 0.2907 0.5185 0.123 Uiso 0.45(3) 1 calc PR B 2
O2 O 0.7755(3) 0.24083(16) 0.90880(12) 0.0394(8) Uani 1 1 d . . .
C33 C 0.5104(5) 0.3651(3) 0.84490(19) 0.0460(13) Uani 1 1 d . D .
H33 H 0.5256 0.4010 0.8662 0.055 Uiso 1 1 calc R . .
H33A H 0.4328 0.3444 0.8495 0.055 Uiso 1 1 calc R . .
C31 C 0.6427(5) 0.3941(3) 0.79278(19) 0.0476(13) Uani 1 1 d . . .
H31 H 0.6568 0.3880 0.7618 0.052(17) Uiso 1 1 calc R C 1
H31A H 0.6764 0.4367 0.8029 0.17(5) Uiso 1 1 calc R C 1
C27 C 0.9670(5) 0.2025(3) 0.93277(19) 0.0482(13) Uani 1 1 d . . .
H27 H 1.0153 0.1856 0.9098 0.058 Uiso 1 1 calc R . .
H27A H 1.0002 0.1851 0.9613 0.058 Uiso 1 1 calc R . .
C28 C 0.9674(5) 0.2764(3) 0.93311(19) 0.0495(14) Uani 1 1 d . . .
H28 H 1.0129 0.2935 0.9597 0.059 Uiso 1 1 calc R . .
H28A H 1.0023 0.2941 0.9071 0.059 Uiso 1 1 calc R . .
C29 C 0.8361(5) 0.2933(3) 0.9325(2) 0.0520(15) Uani 1 1 d . . .
H29 H 0.8113 0.2961 0.9625 0.062 Uiso 1 1 calc R . .
H29A H 0.8190 0.3356 0.9175 0.062 Uiso 1 1 calc R . .
C26 C 0.8387(6) 0.1832(3) 0.9236(3) 0.0626(18) Uani 1 1 d . . .
H26 H 0.8304 0.1488 0.9009 0.075 Uiso 1 1 calc R . .
H26A H 0.8068 0.1663 0.9504 0.075 Uiso 1 1 calc R . .
Li1 Li 0.6111(8) 0.2401(4) 0.8829(3) 0.0358(17) Uani 1 1 d . D .
O7 O 0.2044(18) 0.2463(8) 0.6001(7) 0.051(4) Uani 0.45(3) 1 d P B 2
O6 O 0.1824(13) 0.2367(7) 0.5810(6) 0.052(4) Uani 0.55(3) 1 d P B 1
C70 C 0.257(2) 0.3029(13) 0.5829(12) 0.084(8) Uani 0.45(3) 1 d PU B 2
H70 H 0.1945 0.3361 0.5753 0.100 Uiso 0.45(3) 1 calc PR B 2
H70A H 0.3163 0.3219 0.6051 0.100 Uiso 0.45(3) 1 calc PR B 2
C66 C 0.2297(19) 0.2921(9) 0.5588(7) 0.065(5) Uani 0.55(3) 1 d P B 1
H66 H 0.2126 0.3338 0.5733 0.078 Uiso 0.55(3) 1 calc PR B 1
H66A H 0.1978 0.2940 0.5278 0.078 Uiso 0.55(3) 1 calc PR B 1
C73 C 0.269(2) 0.1904(11) 0.5864(8) 0.060(5) Uani 0.45(3) 1 d PU B 2
H73 H 0.2135 0.1568 0.5734 0.072 Uiso 0.45(3) 1 calc PR B 2
H73A H 0.3183 0.1709 0.6114 0.072 Uiso 0.45(3) 1 calc PR B 2
C69 C 0.2472(14) 0.1817(7) 0.5679(7) 0.049(4) Uani 0.55(3) 1 d P B 1
H69 H 0.2156 0.1670 0.5385 0.059 Uiso 0.55(3) 1 calc PR B 1
H69A H 0.2407 0.1451 0.5886 0.059 Uiso 0.55(3) 1 calc PR B 1
O5 O 0.0580(4) 0.3191(2) 0.65161(18) 0.0625(13) Uani 1 1 d . B .
C32 C 0.5112(6) 0.3900(4) 0.7990(2) 0.0624(18) Uani 1 1 d . D .
H32 H 0.4726 0.4334 0.7958 0.075 Uiso 1 1 calc R . .
H32A H 0.4696 0.3594 0.7779 0.075 Uiso 1 1 calc R . .
O3 O 0.6049(3) 0.31848(18) 0.84895(14) 0.0488(10) Uani 1 1 d . . .
C65 C 0.1588(16) 0.3527(9) 0.6690(7) 0.062(5) Uani 0.50 1 d P B 1
H65 H 0.1903 0.3809 0.6465 0.07(5) Uiso 0.50 1 calc PR B 1
H65A H 0.2222 0.3217 0.6799 0.090 Uiso 0.50 1 calc PR B 1
C30 C 0.6961(10) 0.3392(8) 0.8202(6) 0.042(3) Uani 0.50 1 d P D 1
H30 H 0.7175 0.3025 0.8015 0.051 Uiso 0.50 1 calc PR D 1
H30A H 0.7693 0.3541 0.8378 0.051 Uiso 0.50 1 calc PR D 1
C61 C 0.1589(16) 0.3330(9) 0.6908(7) 0.069(6) Uani 0.50 1 d P B 2
H61 H 0.1608 0.2983 0.7132 0.083 Uiso 0.50 1 calc PR B 2
H61A H 0.2392 0.3372 0.6801 0.083 Uiso 0.50 1 calc PR B 2
C34 C 0.703(3) 0.3543(14) 0.8366(9) 0.040(7) Uiso 0.25 1 d P D 2
H34 H 0.7684 0.3253 0.8293 0.048 Uiso 0.25 1 calc PR D 2
H34A H 0.7330 0.3850 0.8599 0.048 Uiso 0.25 1 calc PR D 2
C35 C 0.677(2) 0.3250(13) 0.8060(9) 0.035(7) Uiso 0.25 1 d P D 3
H35 H 0.7640 0.3201 0.8129 0.042 Uiso 0.25 1 calc PR D 3
H35A H 0.6482 0.2930 0.7833 0.042 Uiso 0.25 1 calc PR D 3
C67 C 0.3694(14) 0.2753(8) 0.5638(7) 0.060(4) Uani 0.55(3) 1 d P B 1
H67 H 0.4085 0.2901 0.5380 0.073 Uiso 0.55(3) 1 calc PR B 1
H67A H 0.4095 0.2963 0.5902 0.073 Uiso 0.55(3) 1 calc PR B 1
C72 C 0.346(5) 0.215(2) 0.5537(16) 0.160(18) Uani 0.45(3) 1 d PU B 2
H72 H 0.3332 0.1898 0.5264 0.192 Uiso 0.45(3) 1 calc PR B 2
H72A H 0.4317 0.2115 0.5647 0.192 Uiso 0.45(3) 1 calc PR B 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
Si5 C45 1.898(5) . ?
Si5 C44 1.907(5) . ?
Si5 C46 1.908(4) . ?
Si5 B2 2.063(5) . ?
Si6 C53 1.896(5) . ?
Si6 C52 1.901(5) . ?
Si6 C54 1.904(5) . ?
Si6 B2 2.057(5) . ?
Si3 C18 1.890(5) . ?
Si3 C17 1.905(5) . ?
Si3 C19 1.906(4) . ?
Si3 B1 2.073(5) . ?
Si2 C10 1.893(5) . ?
Si2 C9 1.907(5) . ?
Si2 C11 1.908(5) . ?
Si2 B1 2.051(5) . ?
Si4 C36 1.889(5) . ?
Si4 C37 1.904(4) . ?
Si4 C38 1.910(5) . ?
Si4 B2 2.043(5) . ?
Si1 C1 1.890(5) . ?
Si1 C2 1.891(5) . ?
Si1 C3 1.908(5) . ?
Si1 B1 2.050(5) . ?
O4 C60 1.424(5) . ?
O4 B2 1.530(5) . ?
O4 Li2 1.852(9) . ?
O1 C25 1.417(5) . ?
O1 B1 1.526(5) . ?
O1 Li1 1.869(8) . ?
C46 C51 1.397(6) . ?
C46 C47 1.399(6) . ?
C19 C20 1.400(6) . ?
C19 C24 1.400(6) . ?
C54 C55 1.400(7) . ?
C54 C59 1.404(6) . ?
C11 C12 1.383(7) . ?
C11 C16 1.415(6) . ?
C3 C8 1.407(6) . ?
C3 C4 1.411(7) . ?
C3 Li1 2.766(10) . ?
C24 C23 1.395(7) . ?
C47 C48 1.399(7) . ?
C59 C58 1.403(7) . ?
C23 C22 1.376(8) . ?
C16 C15 1.396(7) . ?
C4 C5 1.391(7) . ?
C4 Li1 2.547(10) . ?
C51 C50 1.388(7) . ?
C48 C49 1.389(7) . ?
C38 C39 1.398(7) . ?
C38 C43 1.406(7) . ?
C20 C21 1.399(7) . ?
C15 C14 1.381(8) . ?
C8 C7 1.385(7) . ?
C22 C21 1.374(8) . ?
C43 C42 1.394(8) . ?
C6 C5 1.383(9) . ?
C6 C7 1.388(9) . ?
C62 C61 1.471(19) . ?
C62 C63 1.508(9) . ?
C62 C65 1.58(2) . ?
C14 C13 1.390(9) . ?
C49 C50 1.376(7) . ?
C56 C57 1.376(9) . ?
C56 C55 1.398(8) . ?
C12 C13 1.396(7) . ?
C39 C40 1.401(7) . ?
C39 Li2 2.526(12) . ?
C58 C57 1.369(9) . ?
C64 O5 1.416(7) . ?
C64 C63 1.493(8) . ?
C40 C41 1.375(10) . ?
C41 C42 1.384(10) . ?
C68 C67 1.48(3) . ?
C68 C69 1.489(19) . ?
Li2 O7 1.89(2) . ?
Li2 O5 1.904(10) . ?
Li2 O6 1.992(17) . ?
C71 C70 1.42(4) . ?
C71 C72 1.50(4) . ?
O2 C26 1.430(7) . ?
O2 C29 1.435(6) . ?
O2 Li1 1.943(9) . ?
C33 O3 1.423(6) . ?
C33 C32 1.502(8) . ?
C31 C30 1.498(14) . ?
C31 C32 1.507(8) . ?
C31 C35 1.51(3) . ?
C31 C34 1.67(3) . ?
C27 C26 1.495(8) . ?
C27 C28 1.515(9) . ?
C28 C29 1.511(8) . ?
Li1 O3 1.913(9) . ?
O7 C70 1.42(3) . ?
O7 C73 1.44(3) . ?
O6 C69 1.42(2) . ?
O6 C66 1.45(2) . ?
C66 C67 1.60(3) . ?
C73 C72 1.48(4) . ?
O5 C65 1.389(17) . ?
O5 C61 1.605(17) . ?
O3 C34 1.40(3) . ?
O3 C30 1.473(12) . ?
O3 C35 1.61(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 Si5 C44 102.7(2) . . ?
C45 Si5 C46 105.7(2) . . ?
C44 Si5 C46 103.3(2) . . ?
C45 Si5 B2 113.3(2) . . ?
C44 Si5 B2 116.3(2) . . ?
C46 Si5 B2 114.22(19) . . ?
C53 Si6 C52 103.1(2) . . ?
C53 Si6 C54 106.1(2) . . ?
C52 Si6 C54 102.4(2) . . ?
C53 Si6 B2 114.1(2) . . ?
C52 Si6 B2 115.8(2) . . ?
C54 Si6 B2 113.91(19) . . ?
C18 Si3 C17 102.7(2) . . ?
C18 Si3 C19 105.6(2) . . ?
C17 Si3 C19 102.3(2) . . ?
C18 Si3 B1 113.3(2) . . ?
C17 Si3 B1 116.8(2) . . ?
C19 Si3 B1 114.68(18) . . ?
C10 Si2 C9 103.1(2) . . ?
C10 Si2 C11 106.5(2) . . ?
C9 Si2 C11 101.9(2) . . ?
C10 Si2 B1 114.3(2) . . ?
C9 Si2 B1 115.7(2) . . ?
C11 Si2 B1 113.88(19) . . ?
C36 Si4 C37 105.5(2) . . ?
C36 Si4 C38 104.9(2) . . ?
C37 Si4 C38 102.5(2) . . ?
C36 Si4 B2 115.7(2) . . ?
C37 Si4 B2 115.2(2) . . ?
C38 Si4 B2 111.7(2) . . ?
C1 Si1 C2 104.5(2) . . ?
C1 Si1 C3 104.9(2) . . ?
C2 Si1 C3 103.0(2) . . ?
C1 Si1 B1 116.9(2) . . ?
C2 Si1 B1 115.6(2) . . ?
C3 Si1 B1 110.55(19) . . ?
C60 O4 B2 117.2(3) . . ?
C60 O4 Li2 108.4(4) . . ?
B2 O4 Li2 133.3(4) . . ?
C25 O1 B1 117.6(3) . . ?
C25 O1 Li1 108.8(4) . . ?
B1 O1 Li1 132.0(4) . . ?
C51 C46 C47 116.1(4) . . ?
C51 C46 Si5 121.8(3) . . ?
C47 C46 Si5 122.2(3) . . ?
C20 C19 C24 116.3(4) . . ?
C20 C19 Si3 122.5(3) . . ?
C24 C19 Si3 121.2(3) . . ?
C55 C54 C59 116.2(4) . . ?
C55 C54 Si6 119.9(4) . . ?
C59 C54 Si6 123.9(4) . . ?
C12 C11 C16 116.6(4) . . ?
C12 C11 Si2 120.5(4) . . ?
C16 C11 Si2 122.8(4) . . ?
C8 C3 C4 115.6(4) . . ?
C8 C3 Si1 122.4(4) . . ?
C4 C3 Si1 122.0(4) . . ?
C8 C3 Li1 112.7(3) . . ?
C4 C3 Li1 66.2(3) . . ?
Si1 C3 Li1 91.9(2) . . ?
C23 C24 C19 121.7(5) . . ?
O4 B2 Si4 105.2(3) . . ?
O4 B2 Si6 114.0(3) . . ?
Si4 B2 Si6 110.1(2) . . ?
O4 B2 Si5 113.2(3) . . ?
Si4 B2 Si5 107.3(2) . . ?
Si6 B2 Si5 106.8(2) . . ?
C46 C47 C48 121.7(5) . . ?
C58 C59 C54 121.8(5) . . ?
C22 C23 C24 120.9(5) . . ?
C15 C16 C11 121.1(5) . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 Li1 105.1(4) . . ?
C3 C4 Li1 83.4(3) . . ?
C50 C51 C46 122.0(4) . . ?
C49 C48 C47 120.9(5) . . ?
C39 C38 C43 116.2(5) . . ?
C39 C38 Si4 122.3(4) . . ?
C43 C38 Si4 121.6(4) . . ?
O1 B1 Si1 105.6(3) . . ?
O1 B1 Si2 114.1(3) . . ?
Si1 B1 Si2 110.6(2) . . ?
O1 B1 Si3 113.2(3) . . ?
Si1 B1 Si3 107.3(2) . . ?
Si2 B1 Si3 105.9(2) . . ?
C21 C20 C19 121.5(5) . . ?
C14 C15 C16 120.8(5) . . ?
C7 C8 C3 122.6(5) . . ?
C21 C22 C23 118.7(5) . . ?
C42 C43 C38 121.7(6) . . ?
C5 C6 C7 119.2(5) . . ?
C61 C62 C63 101.7(9) . . ?
C61 C62 C65 29.5(9) . . ?
C63 C62 C65 101.6(8) . . ?
C15 C14 C13 119.1(5) . . ?
C6 C5 C4 120.4(5) . . ?
C50 C49 C48 117.8(5) . . ?
C22 C21 C20 120.9(5) . . ?
C57 C56 C55 120.5(6) . . ?
C49 C50 C51 121.5(5) . . ?
C56 C55 C54 121.7(5) . . ?
C8 C7 C6 120.1(5) . . ?
C11 C12 C13 122.6(5) . . ?
C38 C39 C40 122.0(5) . . ?
C38 C39 Li2 89.1(4) . . ?
C40 C39 Li2 107.9(5) . . ?
C14 C13 C12 119.8(5) . . ?
C57 C58 C59 120.3(5) . . ?
O5 C64 C63 103.9(5) . . ?
C41 C40 C39 120.4(6) . . ?
C40 C41 C42 119.0(5) . . ?
C58 C57 C56 119.5(5) . . ?
C41 C42 C43 120.7(6) . . ?
C64 C63 C62 103.6(6) . . ?
C67 C68 C69 105.5(13) . . ?
O4 Li2 O7 112.8(8) . . ?
O4 Li2 O5 120.4(6) . . ?
O7 Li2 O5 95.6(7) . . ?
O4 Li2 O6 113.9(6) . . ?
O7 Li2 O6 19.0(5) . . ?
O5 Li2 O6 109.0(7) . . ?
O4 Li2 C39 113.0(5) . . ?
O7 Li2 C39 104.5(8) . . ?
O5 Li2 C39 108.3(4) . . ?
O6 Li2 C39 87.3(7) . . ?
C70 C71 C72 102(2) . . ?
C26 O2 C29 104.9(4) . . ?
C26 O2 Li1 123.4(4) . . ?
C29 O2 Li1 127.1(4) . . ?
O3 C33 C32 104.1(5) . . ?
C30 C31 C32 103.5(6) . . ?
C30 C31 C35 21.2(9) . . ?
C32 C31 C35 98.0(11) . . ?
C30 C31 C34 20.7(10) . . ?
C32 C31 C34 101.4(11) . . ?
C35 C31 C34 41.5(13) . . ?
C26 C27 C28 105.5(5) . . ?
C29 C28 C27 103.1(5) . . ?
O2 C29 C28 104.6(4) . . ?
O2 C26 C27 106.5(5) . . ?
O1 Li1 O3 119.7(5) . . ?
O1 Li1 O2 109.6(4) . . ?
O3 Li1 O2 101.8(4) . . ?
O1 Li1 C4 113.3(4) . . ?
O3 Li1 C4 114.0(4) . . ?
O2 Li1 C4 94.4(4) . . ?
O1 Li1 C3 88.4(3) . . ?
O3 Li1 C3 117.6(4) . . ?
O2 Li1 C3 120.5(4) . . ?
C4 Li1 C3 30.44(17) . . ?
C70 O7 C73 107.5(19) . . ?
C70 O7 Li2 127.5(17) . . ?
C73 O7 Li2 122.1(15) . . ?
C69 O6 C66 105.7(13) . . ?
C69 O6 Li2 128.0(11) . . ?
C66 O6 Li2 126.3(11) . . ?
C71 C70 O7 110(2) . . ?
O6 C66 C67 100.5(13) . . ?
O7 C73 C72 105(2) . . ?
O6 C69 C68 106.3(13) . . ?
C65 O5 C64 104.9(9) . . ?
C65 O5 C61 29.2(10) . . ?
C64 O5 C61 108.2(7) . . ?
C65 O5 Li2 128.3(10) . . ?
C64 O5 Li2 126.2(5) . . ?
C61 O5 Li2 122.0(7) . . ?
C33 C32 C31 103.1(5) . . ?
C34 O3 C33 102.6(12) . . ?
C34 O3 C30 23.6(10) . . ?
C33 O3 C30 107.7(6) . . ?
C34 O3 C35 43.5(13) . . ?
C33 O3 C35 107.1(10) . . ?
C30 O3 C35 20.1(9) . . ?
C34 O3 Li1 126.7(12) . . ?
C33 O3 Li1 127.0(4) . . ?
C30 O3 Li1 125.2(6) . . ?
C35 O3 Li1 121.4(10) . . ?
O5 C65 C62 106.3(13) . . ?
O3 C30 C31 106.9(8) . . ?
C62 C61 O5 101.3(10) . . ?
O3 C34 C31 102.0(17) . . ?
C31 C35 O3 99.6(15) . . ?
C68 C67 C66 104.4(12) . . ?
C73 C72 C71 108(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
C45 Si5 C46 C51 -157.7(4) . . . . ?
C44 Si5 C46 C51 -50.2(4) . . . . ?
B2 Si5 C46 C51 77.1(4) . . . . ?
C45 Si5 C46 C47 22.1(4) . . . . ?
C44 Si5 C46 C47 129.6(4) . . . . ?
B2 Si5 C46 C47 -103.1(4) . . . . ?
C18 Si3 C19 C20 -20.4(4) . . . . ?
C17 Si3 C19 C20 -127.5(4) . . . . ?
B1 Si3 C19 C20 105.1(4) . . . . ?
C18 Si3 C19 C24 156.9(4) . . . . ?
C17 Si3 C19 C24 49.8(4) . . . . ?
B1 Si3 C19 C24 -77.6(4) . . . . ?
C53 Si6 C54 C55 174.5(4) . . . . ?
C52 Si6 C54 C55 66.8(4) . . . . ?
B2 Si6 C54 C55 -59.0(4) . . . . ?
C53 Si6 C54 C59 -4.9(4) . . . . ?
C52 Si6 C54 C59 -112.6(4) . . . . ?
B2 Si6 C54 C59 121.6(4) . . . . ?
C10 Si2 C11 C12 -172.1(4) . . . . ?
C9 Si2 C11 C12 -64.4(4) . . . . ?
B1 Si2 C11 C12 61.0(4) . . . . ?
C10 Si2 C11 C16 6.5(4) . . . . ?
C9 Si2 C11 C16 114.2(4) . . . . ?
B1 Si2 C11 C16 -120.4(4) . . . . ?
C1 Si1 C3 C8 -39.4(4) . . . . ?
C2 Si1 C3 C8 -148.6(4) . . . . ?
B1 Si1 C3 C8 87.4(4) . . . . ?
C1 Si1 C3 C4 139.1(4) . . . . ?
C2 Si1 C3 C4 30.0(4) . . . . ?
B1 Si1 C3 C4 -94.1(4) . . . . ?
C1 Si1 C3 Li1 -158.0(3) . . . . ?
C2 Si1 C3 Li1 92.8(3) . . . . ?
B1 Si1 C3 Li1 -31.2(3) . . . . ?
C20 C19 C24 C23 -1.8(7) . . . . ?
Si3 C19 C24 C23 -179.3(4) . . . . ?
C60 O4 B2 Si4 179.5(3) . . . . ?
Li2 O4 B2 Si4 12.3(6) . . . . ?
C60 O4 B2 Si6 58.8(4) . . . . ?
Li2 O4 B2 Si6 -108.4(5) . . . . ?
C60 O4 B2 Si5 -63.6(4) . . . . ?
Li2 O4 B2 Si5 129.2(5) . . . . ?
C36 Si4 B2 O4 -157.5(3) . . . . ?
C37 Si4 B2 O4 78.8(3) . . . . ?
C38 Si4 B2 O4 -37.6(3) . . . . ?
C36 Si4 B2 Si6 -34.3(3) . . . . ?
C37 Si4 B2 Si6 -157.9(2) . . . . ?
C38 Si4 B2 Si6 85.6(3) . . . . ?
C36 Si4 B2 Si5 81.6(3) . . . . ?
C37 Si4 B2 Si5 -42.0(3) . . . . ?
C38 Si4 B2 Si5 -158.4(2) . . . . ?
C53 Si6 B2 O4 -172.4(3) . . . . ?
C52 Si6 B2 O4 -52.9(4) . . . . ?
C54 Si6 B2 O4 65.5(3) . . . . ?
C53 Si6 B2 Si4 69.7(3) . . . . ?
C52 Si6 B2 Si4 -170.8(2) . . . . ?
C54 Si6 B2 Si4 -52.4(3) . . . . ?
C53 Si6 B2 Si5 -46.6(3) . . . . ?
C52 Si6 B2 Si5 72.9(3) . . . . ?
C54 Si6 B2 Si5 -168.7(2) . . . . ?
C45 Si5 B2 O4 -156.5(3) . . . . ?
C44 Si5 B2 O4 84.8(3) . . . . ?
C46 Si5 B2 O4 -35.4(4) . . . . ?
C45 Si5 B2 Si4 -40.9(3) . . . . ?
C44 Si5 B2 Si4 -159.6(2) . . . . ?
C46 Si5 B2 Si4 80.2(2) . . . . ?
C45 Si5 B2 Si6 77.2(3) . . . . ?
C44 Si5 B2 Si6 -41.5(3) . . . . ?
C46 Si5 B2 Si6 -161.72(19) . . . . ?
C51 C46 C47 C48 -1.7(7) . . . . ?
Si5 C46 C47 C48 178.5(4) . . . . ?
C55 C54 C59 C58 1.1(7) . . . . ?
Si6 C54 C59 C58 -179.5(4) . . . . ?
C19 C24 C23 C22 1.2(8) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
Si2 C11 C16 C15 -179.1(4) . . . . ?
C8 C3 C4 C5 -1.1(7) . . . . ?
Si1 C3 C4 C5 -179.8(4) . . . . ?
Li1 C3 C4 C5 103.7(5) . . . . ?
C8 C3 C4 Li1 -104.8(4) . . . . ?
Si1 C3 C4 Li1 76.5(4) . . . . ?
C47 C46 C51 C50 1.2(7) . . . . ?
Si5 C46 C51 C50 -178.9(4) . . . . ?
C46 C47 C48 C49 0.7(8) . . . . ?
C36 Si4 C38 C39 -144.2(4) . . . . ?
C37 Si4 C38 C39 -34.2(5) . . . . ?
B2 Si4 C38 C39 89.7(4) . . . . ?
C36 Si4 C38 C43 34.4(4) . . . . ?
C37 Si4 C38 C43 144.4(4) . . . . ?
B2 Si4 C38 C43 -91.7(4) . . . . ?
C25 O1 B1 Si1 179.9(3) . . . . ?
Li1 O1 B1 Si1 -15.7(5) . . . . ?
C25 O1 B1 Si2 -58.4(4) . . . . ?
Li1 O1 B1 Si2 106.0(5) . . . . ?
C25 O1 B1 Si3 62.8(4) . . . . ?
Li1 O1 B1 Si3 -132.9(4) . . . . ?
C1 Si1 B1 O1 154.9(3) . . . . ?
C2 Si1 B1 O1 -81.5(3) . . . . ?
C3 Si1 B1 O1 35.0(3) . . . . ?
C1 Si1 B1 Si2 30.9(3) . . . . ?
C2 Si1 B1 Si2 154.6(2) . . . . ?
C3 Si1 B1 Si2 -89.0(2) . . . . ?
C1 Si1 B1 Si3 -84.1(3) . . . . ?
C2 Si1 B1 Si3 39.5(3) . . . . ?
C3 Si1 B1 Si3 156.0(2) . . . . ?
C10 Si2 B1 O1 172.7(3) . . . . ?
C9 Si2 B1 O1 53.1(4) . . . . ?
C11 Si2 B1 O1 -64.6(3) . . . . ?
C10 Si2 B1 Si1 -68.4(3) . . . . ?
C9 Si2 B1 Si1 172.0(2) . . . . ?
C11 Si2 B1 Si1 54.4(3) . . . . ?
C10 Si2 B1 Si3 47.6(3) . . . . ?
C9 Si2 B1 Si3 -72.0(3) . . . . ?
C11 Si2 B1 Si3 170.34(19) . . . . ?
C18 Si3 B1 O1 158.0(3) . . . . ?
C17 Si3 B1 O1 -82.9(3) . . . . ?
C19 Si3 B1 O1 36.7(3) . . . . ?
C18 Si3 B1 Si1 41.9(3) . . . . ?
C17 Si3 B1 Si1 161.0(2) . . . . ?
C19 Si3 B1 Si1 -79.4(2) . . . . ?
C18 Si3 B1 Si2 -76.3(3) . . . . ?
C17 Si3 B1 Si2 42.8(3) . . . . ?
C19 Si3 B1 Si2 162.40(19) . . . . ?
C24 C19 C20 C21 2.0(7) . . . . ?
Si3 C19 C20 C21 179.5(4) . . . . ?
C11 C16 C15 C14 -0.3(7) . . . . ?
C4 C3 C8 C7 -0.4(7) . . . . ?
Si1 C3 C8 C7 178.3(4) . . . . ?
Li1 C3 C8 C7 -73.8(6) . . . . ?
C24 C23 C22 C21 -0.6(8) . . . . ?
C39 C38 C43 C42 0.1(7) . . . . ?
Si4 C38 C43 C42 -178.6(4) . . . . ?
C16 C15 C14 C13 -0.1(8) . . . . ?
C7 C6 C5 C4 0.2(8) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
Li1 C4 C5 C6 92.9(6) . . . . ?
C47 C48 C49 C50 0.8(8) . . . . ?
C23 C22 C21 C20 0.8(8) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C48 C49 C50 C51 -1.2(8) . . . . ?
C46 C51 C50 C49 0.2(8) . . . . ?
C57 C56 C55 C54 1.4(9) . . . . ?
C59 C54 C55 C56 -1.6(8) . . . . ?
Si6 C54 C55 C56 178.9(4) . . . . ?
C3 C8 C7 C6 1.8(8) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
Si2 C11 C12 C13 -179.7(4) . . . . ?
C43 C38 C39 C40 2.3(8) . . . . ?
Si4 C38 C39 C40 -179.1(4) . . . . ?
C43 C38 C39 Li2 112.9(5) . . . . ?
Si4 C38 C39 Li2 -68.4(4) . . . . ?
C15 C14 C13 C12 1.2(9) . . . . ?
C11 C12 C13 C14 -2.0(9) . . . . ?
C54 C59 C58 C57 -0.2(8) . . . . ?
C38 C39 C40 C41 -3.4(9) . . . . ?
Li2 C39 C40 C41 -103.9(6) . . . . ?
C39 C40 C41 C42 2.0(9) . . . . ?
C59 C58 C57 C56 -0.1(9) . . . . ?
C55 C56 C57 C58 -0.5(9) . . . . ?
C40 C41 C42 C43 0.3(9) . . . . ?
C38 C43 C42 C41 -1.4(9) . . . . ?
O5 C64 C63 C62 38.5(7) . . . . ?
C61 C62 C63 C64 -47.3(11) . . . . ?
C65 C62 C63 C64 -17.2(9) . . . . ?
C60 O4 Li2 O7 68.5(9) . . . . ?
B2 O4 Li2 O7 -123.5(9) . . . . ?
C60 O4 Li2 O5 -43.1(7) . . . . ?
B2 O4 Li2 O5 124.9(6) . . . . ?
C60 O4 Li2 O6 89.2(9) . . . . ?
B2 O4 Li2 O6 -102.8(9) . . . . ?
C60 O4 Li2 C39 -173.3(4) . . . . ?
B2 O4 Li2 C39 -5.3(8) . . . . ?
C38 C39 Li2 O4 28.8(5) . . . . ?
C40 C39 Li2 O4 152.3(5) . . . . ?
C38 C39 Li2 O7 151.7(7) . . . . ?
C40 C39 Li2 O7 -84.8(8) . . . . ?
C38 C39 Li2 O5 -107.2(5) . . . . ?
C40 C39 Li2 O5 16.3(6) . . . . ?
C38 C39 Li2 O6 143.6(6) . . . . ?
C40 C39 Li2 O6 -92.9(6) . . . . ?
C26 C27 C28 C29 10.2(7) . . . . ?
C26 O2 C29 C28 40.3(6) . . . . ?
Li1 O2 C29 C28 -163.4(5) . . . . ?
C27 C28 C29 O2 -30.7(6) . . . . ?
C29 O2 C26 C27 -33.7(7) . . . . ?
Li1 O2 C26 C27 168.9(5) . . . . ?
C28 C27 C26 O2 13.7(7) . . . . ?
C25 O1 Li1 O3 40.7(6) . . . . ?
B1 O1 Li1 O3 -124.7(5) . . . . ?
C25 O1 Li1 O2 -76.3(5) . . . . ?
B1 O1 Li1 O2 118.4(5) . . . . ?
C25 O1 Li1 C4 179.8(4) . . . . ?
B1 O1 Li1 C4 14.4(7) . . . . ?
C25 O1 Li1 C3 161.9(3) . . . . ?
B1 O1 Li1 C3 -3.5(5) . . . . ?
C26 O2 Li1 O1 -28.3(7) . . . . ?
C29 O2 Li1 O1 179.5(5) . . . . ?
C26 O2 Li1 O3 -156.0(5) . . . . ?
C29 O2 Li1 O3 51.8(7) . . . . ?
C26 O2 Li1 C4 88.4(6) . . . . ?
C29 O2 Li1 C4 -63.9(6) . . . . ?
C26 O2 Li1 C3 71.7(7) . . . . ?
C29 O2 Li1 C3 -80.5(6) . . . . ?
C5 C4 Li1 O1 -158.9(5) . . . . ?
C3 C4 Li1 O1 -37.4(5) . . . . ?
C5 C4 Li1 O3 -17.4(6) . . . . ?
C3 C4 Li1 O3 104.1(5) . . . . ?
C5 C4 Li1 O2 87.6(5) . . . . ?
C3 C4 Li1 O2 -150.8(4) . . . . ?
C5 C4 Li1 C3 -121.5(5) . . . . ?
C8 C3 Li1 O1 -104.8(4) . . . . ?
C4 C3 Li1 O1 146.1(4) . . . . ?
Si1 C3 Li1 O1 21.7(3) . . . . ?
C8 C3 Li1 O3 18.1(6) . . . . ?
C4 C3 Li1 O3 -90.9(5) . . . . ?
Si1 C3 Li1 O3 144.7(4) . . . . ?
C8 C3 Li1 O2 143.4(5) . . . . ?
C4 C3 Li1 O2 34.3(5) . . . . ?
Si1 C3 Li1 O2 -90.1(4) . . . . ?
C8 C3 Li1 C4 109.1(5) . . . . ?
Si1 C3 Li1 C4 -124.4(4) . . . . ?
O4 Li2 O7 C70 -169.6(17) . . . . ?
O5 Li2 O7 C70 -43.3(19) . . . . ?
O6 Li2 O7 C70 93(3) . . . . ?
C39 Li2 O7 C70 67.2(18) . . . . ?
O4 Li2 O7 C73 32.0(17) . . . . ?
O5 Li2 O7 C73 158.3(14) . . . . ?
O6 Li2 O7 C73 -65(2) . . . . ?
C39 Li2 O7 C73 -91.2(15) . . . . ?
O4 Li2 O6 C69 10.0(17) . . . . ?
O7 Li2 O6 C69 101(3) . . . . ?
O5 Li2 O6 C69 147.6(12) . . . . ?
C39 Li2 O6 C69 -104.0(13) . . . . ?
O4 Li2 O6 C66 -171.6(13) . . . . ?
O7 Li2 O6 C66 -81(3) . . . . ?
O5 Li2 O6 C66 -34.1(16) . . . . ?
C39 Li2 O6 C66 74.4(14) . . . . ?
C72 C71 C70 O7 -28(4) . . . . ?
C73 O7 C70 C71 25(4) . . . . ?
Li2 O7 C70 C71 -136(3) . . . . ?
C69 O6 C66 C67 -40.9(18) . . . . ?
Li2 O6 C66 C67 140.5(18) . . . . ?
C70 O7 C73 C72 -11(4) . . . . ?
Li2 O7 C73 C72 152(3) . . . . ?
C66 O6 C69 C68 40.9(18) . . . . ?
Li2 O6 C69 C68 -140.4(17) . . . . ?
C67 C68 C69 O6 -21.8(17) . . . . ?
C63 C64 O5 C65 -45.8(10) . . . . ?
C63 C64 O5 C61 -15.5(11) . . . . ?
C63 C64 O5 Li2 143.0(6) . . . . ?
O4 Li2 O5 C65 95.6(12) . . . . ?
O7 Li2 O5 C65 -24.9(14) . . . . ?
O6 Li2 O5 C65 -38.7(14) . . . . ?
C39 Li2 O5 C65 -132.2(11) . . . . ?
O4 Li2 O5 C64 -95.3(8) . . . . ?
O7 Li2 O5 C64 144.2(8) . . . . ?
O6 Li2 O5 C64 130.4(8) . . . . ?
C39 Li2 O5 C64 36.9(7) . . . . ?
O4 Li2 O5 C61 60.5(12) . . . . ?
O7 Li2 O5 C61 -60.1(13) . . . . ?
O6 Li2 O5 C61 -73.8(13) . . . . ?
C39 Li2 O5 C61 -167.3(11) . . . . ?
O3 C33 C32 C31 -38.8(7) . . . . ?
C30 C31 C32 C33 32.1(10) . . . . ?
C35 C31 C32 C33 53.0(12) . . . . ?
C34 C31 C32 C33 11.1(11) . . . . ?
C32 C33 O3 C34 54.0(13) . . . . ?
C32 C33 O3 C30 30.2(10) . . . . ?
C32 C33 O3 C35 9.1(12) . . . . ?
C32 C33 O3 Li1 -146.8(5) . . . . ?
O1 Li1 O3 C34 -104.3(15) . . . . ?
O2 Li1 O3 C34 16.6(15) . . . . ?
C4 Li1 O3 C34 116.9(14) . . . . ?
C3 Li1 O3 C34 150.6(14) . . . . ?
O1 Li1 O3 C33 101.4(7) . . . . ?
O2 Li1 O3 C33 -137.8(5) . . . . ?
C4 Li1 O3 C33 -37.5(7) . . . . ?
C3 Li1 O3 C33 -3.8(7) . . . . ?
O1 Li1 O3 C30 -75.1(11) . . . . ?
O2 Li1 O3 C30 45.7(10) . . . . ?
C4 Li1 O3 C30 146.0(9) . . . . ?
C3 Li1 O3 C30 179.7(9) . . . . ?
O1 Li1 O3 C35 -51.5(13) . . . . ?
O2 Li1 O3 C35 69.3(12) . . . . ?
C4 Li1 O3 C35 169.6(12) . . . . ?
C3 Li1 O3 C35 -156.7(12) . . . . ?
C64 O5 C65 C62 34.0(12) . . . . ?
C61 O5 C65 C62 -67(3) . . . . ?
Li2 O5 C65 C62 -155.1(7) . . . . ?
C61 C62 C65 O5 84(2) . . . . ?
C63 C62 C65 O5 -9.3(12) . . . . ?
C34 O3 C30 C31 -91(4) . . . . ?
C33 O3 C30 C31 -9.7(13) . . . . ?
C35 O3 C30 C31 82(3) . . . . ?
Li1 O3 C30 C31 167.3(7) . . . . ?
C32 C31 C30 O3 -14.6(13) . . . . ?
C35 C31 C30 O3 -92(3) . . . . ?
C34 C31 C30 O3 72(3) . . . . ?
C63 C62 C61 O5 35.5(13) . . . . ?
C65 C62 C61 O5 -57.4(18) . . . . ?
C65 O5 C61 C62 75(3) . . . . ?
C64 O5 C61 C62 -13.1(15) . . . . ?
Li2 O5 C61 C62 -172.7(8) . . . . ?
C33 O3 C34 C31 -43.9(14) . . . . ?
C30 O3 C34 C31 62(3) . . . . ?
C35 O3 C34 C31 57.7(19) . . . . ?
Li1 O3 C34 C31 156.8(7) . . . . ?
C30 C31 C34 O3 -78(3) . . . . ?
C32 C31 C34 O3 19.5(16) . . . . ?
C35 C31 C34 O3 -70(2) . . . . ?
C30 C31 C35 O3 62(3) . . . . ?
C32 C31 C35 O3 -44.4(13) . . . . ?
C34 C31 C35 O3 53.8(19) . . . . ?
C34 O3 C35 C31 -68(2) . . . . ?
C33 O3 C35 C31 22.9(15) . . . . ?
C30 O3 C35 C31 -72(3) . . . . ?
Li1 O3 C35 C31 -179.5(7) . . . . ?
C69 C68 C67 C66 -3.5(18) . . . . ?
O6 C66 C67 C68 26.4(18) . . . . ?
O7 C73 C72 C71 -6(4) . . . . ?
C70 C71 C72 C73 20(4) . . . . ?

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