#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:10:43 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304078 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576176
loop_
_publ_author_name
'Mao, Xiaofeng'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Regioselective C(sp³)-H borylation via a diarylboryl
 anion surrogate in sp²-sp³ diboranes(5).
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22314
_journal_page_last               22321
_journal_paper_doi               10.1039/d5sc07180a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H39 B2 Si, C16 H32 Li O4'
_chemical_formula_sum            'C48 H71 B2 Li O4 Si'
_chemical_formula_weight         768.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.434(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2790(6)
_cell_length_b                   14.9402(8)
_cell_length_c                   27.9641(15)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.89
_cell_measurement_theta_min      2.93
_cell_volume                     4618.7(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.976
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           2.5
_diffrn_source_power             0.174525
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.8582.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+1.1759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8130
_reflns_number_total             9424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07180a2.cif
_cod_data_source_block           '[2b]Li'
_cod_depositor_comments
'Adding full bibliography for 1576174--1576180.cif.'
_cod_database_code               1576176
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
  C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.79715(3) 0.15437(2) 0.60813(2) 0.01881(8) Uani 1 1 d . . . . .
C1 C 0.28636(12) 0.23432(10) 0.70346(5) 0.0338(3) Uani 1 1 d . . . . .
H1 H 0.227241 0.229303 0.723247 0.041 Uiso 1 1 calc R U . . .
C2 C 0.26168(11) 0.28243(9) 0.66026(5) 0.0301(3) Uani 1 1 d . . . . .
H2 H 0.185208 0.310724 0.650742 0.036 Uiso 1 1 calc R U . . .
C3 C 0.34698(10) 0.29022(8) 0.63034(4) 0.0232(2) Uani 1 1 d . . . . .
C4 C 0.46176(10) 0.24853(7) 0.64369(4) 0.0195(2) Uani 1 1 d . . . . .
C7 C 0.68481(10) 0.40113(7) 0.67663(4) 0.0182(2) Uani 1 1 d . . . . .
C8 C 0.78988(11) 0.41793(8) 0.71265(4) 0.0217(2) Uani 1 1 d . . . . .
C9 C 0.78457(12) 0.47564(8) 0.75154(4) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.855878 0.486017 0.775367 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67832(13) 0.51814(9) 0.75633(4) 0.0282(3) Uani 1 1 d . . . . .
H10 H 0.677325 0.558764 0.782382 0.034 Uiso 1 1 calc R U . . .
C11 C 0.57784(10) 0.44224(8) 0.68387(4) 0.0204(2) Uani 1 1 d . . . . .
H11 H 0.504889 0.429799 0.661364 0.025 Uiso 1 1 calc R U . . .
C12 C 0.57335(11) 0.50030(8) 0.72238(4) 0.0246(2) Uani 1 1 d . . . . .
H12 H 0.499082 0.527511 0.725423 0.030 Uiso 1 1 calc R U . . .
C13 C 0.70388(10) 0.23585(7) 0.63409(4) 0.0176(2) Uani 1 1 d . . . . .
H13 H 0.709165 0.221086 0.669334 0.021 Uiso 1 1 calc R U . . .
C14 C 0.81061(12) 0.16802(9) 0.54245(4) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.733174 0.153148 0.521167 0.043 Uiso 1 1 calc R U . . .
H14B H 0.873655 0.127897 0.535351 0.043 Uiso 1 1 calc R U . . .
H14C H 0.832002 0.230112 0.536675 0.043 Uiso 1 1 calc R U . . .
C15 C 0.95732(11) 0.15076(8) 0.64501(5) 0.0269(3) Uani 1 1 d . . . . .
H15A H 0.999761 0.205894 0.639516 0.040 Uiso 1 1 calc R U . . .
H15B H 0.999886 0.099140 0.634826 0.040 Uiso 1 1 calc R U . . .
H15C H 0.955152 0.145370 0.679749 0.040 Uiso 1 1 calc R U . . .
C16 C 0.73788(11) 0.03674(8) 0.61114(4) 0.0237(2) Uani 1 1 d . . . . .
H16A H 0.715779 0.027099 0.642922 0.036 Uiso 1 1 calc R U . . .
H16B H 0.800656 -0.006206 0.606900 0.036 Uiso 1 1 calc R U . . .
H16C H 0.666455 0.028281 0.585178 0.036 Uiso 1 1 calc R U . . .
C17 C 0.51968(10) 0.22006(7) 0.55343(4) 0.0191(2) Uani 1 1 d . . . . .
C18 C 0.46102(10) 0.13667(8) 0.54170(4) 0.0207(2) Uani 1 1 d . . . . .
C19 C 0.43375(11) 0.10724(8) 0.49324(4) 0.0237(2) Uani 1 1 d . . . . .
H19 H 0.396650 0.050405 0.486180 0.028 Uiso 1 1 calc R U . . .
C20 C 0.45935(11) 0.15873(8) 0.45514(4) 0.0252(2) Uani 1 1 d . . . . .
H20 H 0.440045 0.137528 0.422496 0.030 Uiso 1 1 calc R U . . .
C21 C 0.51364(11) 0.24168(8) 0.46568(4) 0.0243(2) Uani 1 1 d . . . . .
H21 H 0.530502 0.278475 0.440130 0.029 Uiso 1 1 calc R U . . .
C22 C 0.54327(10) 0.27069(8) 0.51391(4) 0.0214(2) Uani 1 1 d . . . . .
H22 H 0.581214 0.327359 0.520444 0.026 Uiso 1 1 calc R U . . .
C23 C 0.42295(11) 0.07731(8) 0.57997(4) 0.0246(2) Uani 1 1 d . . . . .
H23A H 0.348744 0.101053 0.588412 0.037 Uiso 1 1 calc R U . . .
H23B H 0.487340 0.076022 0.609192 0.037 Uiso 1 1 calc R U . . .
H23C H 0.408148 0.016493 0.567036 0.037 Uiso 1 1 calc R U . . .
C24 C 0.39814(12) 0.19365(9) 0.71746(5) 0.0298(3) Uani 1 1 d . . . . .
H24 H 0.416563 0.160818 0.747098 0.036 Uiso 1 1 calc R U . . .
C25 C 0.48342(11) 0.20115(8) 0.68785(4) 0.0236(2) Uani 1 1 d . . . . .
H25 H 0.559706 0.172892 0.698033 0.028 Uiso 1 1 calc R U . . .
C26 C 0.31507(11) 0.34621(8) 0.58458(5) 0.0271(3) Uani 1 1 d . . . . .
H26A H 0.228288 0.359565 0.577985 0.041 Uiso 1 1 calc R U . . .
H26B H 0.335206 0.313092 0.557005 0.041 Uiso 1 1 calc R U . . .
H26C H 0.361035 0.402278 0.589076 0.041 Uiso 1 1 calc R U . . .
C27 C 0.75491(10) 0.40246(7) 0.59121(4) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.87525(11) 0.38419(8) 0.58855(4) 0.0229(2) Uani 1 1 d . . . . .
H28 H 0.912532 0.332498 0.604729 0.027 Uiso 1 1 calc R U . . .
C29 C 0.94305(11) 0.43813(9) 0.56331(5) 0.0274(3) Uani 1 1 d . . . . .
H29 H 1.024819 0.423513 0.562908 0.033 Uiso 1 1 calc R U . . .
C30 C 0.89011(12) 0.51326(8) 0.53881(4) 0.0272(3) Uani 1 1 d . . . . .
H30 H 0.935118 0.550797 0.521549 0.033 Uiso 1 1 calc R U . . .
C31 C 0.77033(11) 0.53277(8) 0.53991(4) 0.0232(2) Uani 1 1 d . . . . .
H31 H 0.733463 0.583635 0.522699 0.028 Uiso 1 1 calc R U . . .
C32 C 0.70257(10) 0.47955(7) 0.56566(4) 0.0192(2) Uani 1 1 d . . . . .
C33 C 0.57339(10) 0.50728(8) 0.56505(4) 0.0217(2) Uani 1 1 d . . . . .
H33A H 0.518402 0.459833 0.550025 0.033 Uiso 1 1 calc R U . . .
H33B H 0.555408 0.562601 0.546169 0.033 Uiso 1 1 calc R U . . .
H33C H 0.562621 0.517390 0.598548 0.033 Uiso 1 1 calc R U . . .
C34 C 0.91033(11) 0.37607(9) 0.71006(5) 0.0285(3) Uani 1 1 d . . . . .
H34A H 0.897367 0.315327 0.696824 0.043 Uiso 1 1 calc R U . . .
H34B H 0.960918 0.373545 0.742850 0.043 Uiso 1 1 calc R U . . .
H34C H 0.950859 0.412168 0.688815 0.043 Uiso 1 1 calc R U . . .
B1 B 0.56249(11) 0.25345(8) 0.60947(4) 0.0177(2) Uani 1 1 d . . . . .
H1A H 0.5739(13) 0.3430(9) 0.6052(5) 0.022(3) Uiso 1 1 d . . . . .
B2 B 0.68955(11) 0.34351(8) 0.62758(4) 0.0176(2) Uani 1 1 d . . . . .
O1 O 0.57913(8) 0.23196(6) 0.82826(3) 0.02689(19) Uani 1 1 d . . . . .
O2 O 0.54257(9) 0.32907(6) 0.91980(4) 0.0337(2) Uani 1 1 d . . . . .
O3 O 0.34240(9) 0.35572(7) 0.82580(4) 0.0396(2) Uani 1 1 d . . . . .
O4 O 0.36958(9) 0.17851(7) 0.88292(3) 0.0354(2) Uani 1 1 d . . . . .
C35 C 0.77073(13) 0.16514(10) 0.84344(5) 0.0345(3) Uani 1 1 d . . . . .
H35A H 0.816808 0.112669 0.835476 0.041 Uiso 1 1 calc R U . . .
H35B H 0.803203 0.183950 0.877458 0.041 Uiso 1 1 calc R U . . .
C36 C 0.63704(13) 0.14531(9) 0.83552(5) 0.0312(3) Uani 1 1 d . . . . .
H36A H 0.611439 0.106799 0.806495 0.037 Uiso 1 1 calc R U . . .
H36B H 0.616855 0.114876 0.864320 0.037 Uiso 1 1 calc R U . . .
C39 C 0.22654(15) 0.37933(12) 0.83653(7) 0.0467(4) Uani 1 1 d . . . . .
H39A H 0.229256 0.377125 0.872113 0.056 Uiso 1 1 calc R U . . .
H39B H 0.163009 0.337770 0.820075 0.056 Uiso 1 1 calc R U . . .
C40 C 0.20163(16) 0.47302(11) 0.81754(6) 0.0466(4) Uani 1 1 d . . . . .
H40A H 0.238509 0.517974 0.842027 0.056 Uiso 1 1 calc R U . . .
H40B H 0.113665 0.484534 0.808032 0.056 Uiso 1 1 calc R U . . .
C41 C 0.24567(13) 0.09216(10) 0.92378(5) 0.0373(3) Uani 1 1 d . . . . .
H41A H 0.178976 0.099526 0.941741 0.045 Uiso 1 1 calc R U . . .
H41B H 0.293620 0.038546 0.936180 0.045 Uiso 1 1 calc R U . . .
C42 C 0.19835(18) 0.08619(14) 0.86949(6) 0.0599(5) Uani 1 1 d . . . . .
H42A H 0.129271 0.127304 0.858962 0.072 Uiso 1 1 calc R U . . .
H42B H 0.172983 0.024391 0.859534 0.072 Uiso 1 1 calc R U . . .
C43 C 0.30678(19) 0.11431(13) 0.84892(6) 0.0540(5) Uani 1 1 d . . . . .
H43A H 0.359263 0.062235 0.846138 0.065 Uiso 1 1 calc R U . . .
H43B H 0.280916 0.141567 0.816246 0.065 Uiso 1 1 calc R U . . .
C45 C 0.32397(13) 0.17467(9) 0.92779(5) 0.0327(3) Uani 1 1 d . . . . .
H45A H 0.275957 0.228832 0.931410 0.039 Uiso 1 1 calc R U . . .
H45B H 0.391532 0.170272 0.956309 0.039 Uiso 1 1 calc R U . . .
C47 C 0.63587(13) 0.27811(10) 0.95107(6) 0.0388(3) Uani 1 1 d . . . . .
H47A H 0.715581 0.289219 0.942436 0.047 Uiso 1 1 calc R U . . .
H47B H 0.618040 0.213251 0.947966 0.047 Uiso 1 1 calc R U . . .
C48 C 0.63556(13) 0.30990(9) 1.00239(6) 0.0373(3) Uani 1 1 d . . . . .
H48A H 0.716479 0.303620 1.023646 0.045 Uiso 1 1 calc R U . . .
H48B H 0.575500 0.276767 1.016984 0.045 Uiso 1 1 calc R U . . .
C49 C 0.60028(12) 0.40797(9) 0.99402(5) 0.0315(3) Uani 1 1 d . . . . .
H49A H 0.564202 0.431856 1.020915 0.038 Uiso 1 1 calc R U . . .
H49B H 0.670795 0.445159 0.990633 0.038 Uiso 1 1 calc R U . . .
C50 C 0.50785(12) 0.40397(8) 0.94655(5) 0.0288(3) Uani 1 1 d . . . . .
H50A H 0.425537 0.394985 0.953065 0.035 Uiso 1 1 calc R U . . .
H50B H 0.508796 0.460140 0.927852 0.035 Uiso 1 1 calc R U . . .
C51 C 0.37384(13) 0.41754(9) 0.79050(5) 0.0326(3) Uani 1 1 d . . . . .
H51A H 0.396161 0.384742 0.762814 0.039 Uiso 1 1 calc R U . . .
H51B H 0.442761 0.455741 0.805717 0.039 Uiso 1 1 calc R U . . .
C52 C 0.26159(16) 0.47368(11) 0.77335(6) 0.0449(4) Uani 1 1 d . . . . .
H52A H 0.208506 0.446446 0.744584 0.054 Uiso 1 1 calc R U . . .
H52B H 0.282872 0.535289 0.765099 0.054 Uiso 1 1 calc R U . . .
C53 C 0.65806(12) 0.29373(9) 0.80916(5) 0.0298(3) Uani 1 1 d . . . . .
H53A H 0.675989 0.346688 0.830660 0.036 Uiso 1 1 calc R U . . .
H53B H 0.619334 0.314186 0.776071 0.036 Uiso 1 1 calc R U . . .
C54 C 0.77383(13) 0.24201(10) 0.80753(6) 0.0376(3) Uani 1 1 d . . . . .
H54A H 0.846175 0.280038 0.818057 0.045 Uiso 1 1 calc R U . . .
H54B H 0.773578 0.219079 0.774289 0.045 Uiso 1 1 calc R U . . .
Li1 Li 0.4583(2) 0.27452(15) 0.86139(8) 0.0292(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0011 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 Si1 C14 118.27(5) . . ?
C13 Si1 C15 111.12(5) . . ?
C13 Si1 C16 111.18(5) . . ?
C14 Si1 C15 106.34(6) . . ?
C14 Si1 C16 104.01(6) . . ?
C16 Si1 C15 104.89(5) . . ?
C2 C1 H1 120.4 . . ?
C24 C1 H1 120.4 . . ?
C24 C1 C2 119.23(12) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.42(12) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 120.39(12) . . ?
C2 C3 C26 118.40(11) . . ?
C4 C3 C26 121.18(11) . . ?
C3 C4 B1 122.22(10) . . ?
C25 C4 C3 116.37(11) . . ?
C25 C4 B1 121.41(10) . . ?
C8 C7 B2 121.98(10) . . ?
C11 C7 C8 116.19(10) . . ?
C11 C7 B2 121.68(10) . . ?
C7 C8 C34 121.72(10) . . ?
C9 C8 C7 120.22(11) . . ?
C9 C8 C34 118.06(10) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.93(11) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C12 118.83(11) . . ?
C12 C10 H10 120.6 . . ?
C7 C11 H11 118.4 . . ?
C12 C11 C7 123.27(11) . . ?
C12 C11 H11 118.4 . . ?
C10 C12 C11 119.46(11) . . ?
C10 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
Si1 C13 H13 108.3 . . ?
B1 C13 Si1 121.74(8) . . ?
B1 C13 H13 108.3 . . ?
B2 C13 Si1 131.31(8) . . ?
B2 C13 H13 108.3 . . ?
B2 C13 B1 74.04(8) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 B1 121.92(10) . . ?
C22 C17 C18 116.27(10) . . ?
C22 C17 B1 121.76(10) . . ?
C17 C18 C23 122.35(10) . . ?
C19 C18 C17 120.18(11) . . ?
C19 C18 C23 117.45(11) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.94(11) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.78(11) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.63(11) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 H22 118.4 . . ?
C21 C22 C17 123.15(11) . . ?
C21 C22 H22 118.4 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C24 H24 120.2 . . ?
C1 C24 C25 119.63(12) . . ?
C25 C24 H24 120.2 . . ?
C4 C25 H25 118.5 . . ?
C24 C25 C4 122.95(12) . . ?
C24 C25 H25 118.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.20(10) . . ?
C28 C27 B2 119.43(10) . . ?
C32 C27 B2 123.94(10) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.26(11) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.46(11) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.99(11) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.72(11) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C33 122.09(10) . . ?
C31 C32 C27 120.35(11) . . ?
C31 C32 C33 117.56(10) . . ?
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 . . ?
C8 C34 H34A 109.5 . . ?
C8 C34 H34B 109.5 . . ?
C8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 B1 C13 118.94(9) . . ?
C4 B1 H1A 100.8(6) . . ?
C4 B1 B2 116.10(8) . . ?
C13 B1 H1A 95.4(6) . . ?
C13 B1 B2 52.86(6) . . ?
C17 B1 C4 116.44(9) . . ?
C17 B1 C13 115.94(9) . . ?
C17 B1 H1A 103.5(6) . . ?
C17 B1 B2 121.53(9) . . ?
B2 B1 H1A 42.7(6) . . ?
C7 B2 B1 115.87(8) . . ?
C7 B2 H1A 101.9(6) . . ?
C13 B2 C7 116.62(9) . . ?
C13 B2 C27 123.97(9) . . ?
C13 B2 B1 53.10(6) . . ?
C13 B2 H1A 96.6(6) . . ?
C27 B2 C7 109.55(9) . . ?
C27 B2 B1 127.53(9) . . ?
C27 B2 H1A 103.4(6) . . ?
B1 B2 H1A 43.6(6) . . ?
C36 O1 C53 109.09(10) . . ?
C36 O1 Li1 125.31(10) . . ?
C53 O1 Li1 121.07(10) . . ?
C47 O2 Li1 118.29(10) . . ?
C50 O2 C47 109.57(10) . . ?
C50 O2 Li1 129.54(11) . . ?
C39 O3 C51 109.93(11) . . ?
C39 O3 Li1 126.98(11) . . ?
C51 O3 Li1 121.71(11) . . ?
C43 O4 C45 109.52(11) . . ?
C43 O4 Li1 120.86(11) . . ?
C45 O4 Li1 126.87(11) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C36 C35 C54 101.72(11) . . ?
C54 C35 H35A 111.4 . . ?
C54 C35 H35B 111.4 . . ?
O1 C36 C35 104.78(11) . . ?
O1 C36 H36A 110.8 . . ?
O1 C36 H36B 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
O3 C39 H39A 110.6 . . ?
O3 C39 H39B 110.6 . . ?
O3 C39 C40 105.54(13) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 C52 102.17(13) . . ?
H40A C40 H40B 109.2 . . ?
C52 C40 H40A 111.3 . . ?
C52 C40 H40B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
C45 C41 H41A 111.4 . . ?
C45 C41 H41B 111.4 . . ?
C45 C41 C42 102.03(12) . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C41 C42 C43 102.42(13) . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
O4 C43 C42 105.32(14) . . ?
O4 C43 H43A 110.7 . . ?
O4 C43 H43B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O4 C45 C41 105.74(11) . . ?
O4 C45 H45A 110.6 . . ?
O4 C45 H45B 110.6 . . ?
C41 C45 H45A 110.6 . . ?
C41 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O2 C47 H47A 110.6 . . ?
O2 C47 H47B 110.6 . . ?
O2 C47 C48 105.69(11) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.6 . . ?
C48 C47 H47B 110.6 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C47 C48 C49 101.88(12) . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C50 C49 C48 102.10(11) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
O2 C50 C49 105.90(10) . . ?
O2 C50 H50A 110.6 . . ?
O2 C50 H50B 110.6 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
O3 C51 H51A 110.6 . . ?
O3 C51 H51B 110.6 . . ?
O3 C51 C52 105.49(12) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.6 . . ?
C52 C51 H51B 110.6 . . ?
C40 C52 H52A 111.3 . . ?
C40 C52 H52B 111.3 . . ?
C51 C52 C40 102.55(12) . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
O1 C53 H53A 110.5 . . ?
O1 C53 H53B 110.5 . . ?
O1 C53 C54 106.21(10) . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C35 C54 H54A 111.1 . . ?
C35 C54 H54B 111.1 . . ?
C53 C54 C35 103.26(11) . . ?
C53 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
O1 Li1 O3 116.13(12) . . ?
O1 Li1 O4 111.87(12) . . ?
O2 Li1 O1 106.08(12) . . ?
O2 Li1 O3 110.40(12) . . ?
O2 Li1 O4 104.74(11) . . ?
O3 Li1 O4 107.06(12) . . ?
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 C13 1.8490(11) . ?
Si1 C14 1.8836(12) . ?
Si1 C15 1.8951(12) . ?
Si1 C16 1.8880(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(2) . ?
C1 C24 1.384(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.3994(17) . ?
C3 C4 1.4183(16) . ?
C3 C26 1.5113(18) . ?
C4 C25 1.4023(16) . ?
C4 B1 1.6257(16) . ?
C7 C8 1.4174(16) . ?
C7 C11 1.4038(16) . ?
C7 B2 1.6293(16) . ?
C8 C9 1.3981(17) . ?
C8 C34 1.5104(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3860(19) . ?
C10 H10 0.9500 . ?
C10 C12 1.3887(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3915(16) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 B1 1.6283(15) . ?
C13 B2 1.6232(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.4183(16) . ?
C17 C22 1.4075(16) . ?
C17 B1 1.6241(16) . ?
C18 C19 1.3997(16) . ?
C18 C23 1.5159(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3878(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3929(16) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.3924(17) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4009(16) . ?
C27 C32 1.4208(16) . ?
C27 B2 1.6280(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3951(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.3870(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3883(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.3975(16) . ?
C32 C33 1.5116(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B1 H1A 1.352(14) . ?
B1 B2 1.9578(18) . ?
B2 H1A 1.330(14) . ?
O1 C36 1.4462(15) . ?
O1 C53 1.4553(15) . ?
O1 Li1 1.903(2) . ?
O2 C47 1.4446(17) . ?
O2 C50 1.4426(15) . ?
O2 Li1 1.903(2) . ?
O3 C39 1.4413(17) . ?
O3 C51 1.4464(16) . ?
O3 Li1 1.912(2) . ?
O4 C43 1.4347(18) . ?
O4 C45 1.4485(15) . ?
O4 Li1 1.913(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(2) . ?
C35 C54 1.5305(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C52 1.522(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.509(2) . ?
C41 C45 1.5075(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.511(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.512(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5241(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.5178(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.515(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5257(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
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 C13 B1 C4 128.69(9) . . . . ?
Si1 C13 B1 C17 -17.91(13) . . . . ?
Si1 C13 B1 B2 -129.08(10) . . . . ?
Si1 C13 B2 C7 -137.98(9) . . . . ?
Si1 C13 B2 C27 4.13(16) . . . . ?
Si1 C13 B2 B1 118.50(11) . . . . ?
C1 C2 C3 C4 0.07(19) . . . . ?
C1 C2 C3 C26 -178.08(12) . . . . ?
C1 C24 C25 C4 -0.08(19) . . . . ?
C2 C1 C24 C25 -0.5(2) . . . . ?
C2 C3 C4 C25 -0.57(16) . . . . ?
C2 C3 C4 B1 178.35(11) . . . . ?
C3 C4 C25 C24 0.58(17) . . . . ?
C3 C4 B1 C13 158.87(10) . . . . ?
C3 C4 B1 C17 -54.69(14) . . . . ?
C3 C4 B1 B2 98.70(12) . . . . ?
C7 C8 C9 C10 -0.11(19) . . . . ?
C7 C11 C12 C10 -1.29(18) . . . . ?
C8 C7 C11 C12 3.34(16) . . . . ?
C8 C7 B2 C13 75.32(13) . . . . ?
C8 C7 B2 C27 -71.97(13) . . . . ?
C8 C7 B2 B1 135.09(10) . . . . ?
C8 C9 C10 C12 2.28(19) . . . . ?
C9 C10 C12 C11 -1.59(18) . . . . ?
C11 C7 C8 C9 -2.60(16) . . . . ?
C11 C7 C8 C34 178.44(11) . . . . ?
C11 C7 B2 C13 -109.29(12) . . . . ?
C11 C7 B2 C27 103.43(12) . . . . ?
C11 C7 B2 B1 -49.52(14) . . . . ?
C14 Si1 C13 B1 56.12(11) . . . . ?
C14 Si1 C13 B2 -40.38(12) . . . . ?
C15 Si1 C13 B1 179.49(8) . . . . ?
C15 Si1 C13 B2 82.99(11) . . . . ?
C16 Si1 C13 B1 -64.08(10) . . . . ?
C16 Si1 C13 B2 -160.58(10) . . . . ?
C17 C18 C19 C20 -1.88(18) . . . . ?
C18 C17 C22 C21 -1.06(17) . . . . ?
C18 C17 B1 C4 -50.11(14) . . . . ?
C18 C17 B1 C13 97.34(12) . . . . ?
C18 C17 B1 B2 158.05(10) . . . . ?
C18 C19 C20 C21 0.05(18) . . . . ?
C19 C20 C21 C22 1.23(18) . . . . ?
C20 C21 C22 C17 -0.71(18) . . . . ?
C22 C17 C18 C19 2.30(16) . . . . ?
C22 C17 C18 C23 -176.26(10) . . . . ?
C22 C17 B1 C4 132.58(11) . . . . ?
C22 C17 B1 C13 -79.97(13) . . . . ?
C22 C17 B1 B2 -19.27(15) . . . . ?
C23 C18 C19 C20 176.75(11) . . . . ?
C24 C1 C2 C3 0.5(2) . . . . ?
C25 C4 B1 C13 -22.26(15) . . . . ?
C25 C4 B1 C17 124.17(11) . . . . ?
C25 C4 B1 B2 -82.44(13) . . . . ?
C26 C3 C4 C25 177.53(11) . . . . ?
C26 C3 C4 B1 -3.55(16) . . . . ?
C27 C28 C29 C30 -0.91(19) . . . . ?
C28 C27 C32 C31 -0.29(16) . . . . ?
C28 C27 C32 C33 179.68(10) . . . . ?
C28 C27 B2 C7 102.47(12) . . . . ?
C28 C27 B2 C13 -41.90(15) . . . . ?
C28 C27 B2 B1 -108.60(12) . . . . ?
C28 C29 C30 C31 -0.22(19) . . . . ?
C29 C30 C31 C32 1.05(18) . . . . ?
C30 C31 C32 C27 -0.79(17) . . . . ?
C30 C31 C32 C33 179.24(11) . . . . ?
C32 C27 C28 C29 1.14(17) . . . . ?
C32 C27 B2 C7 -69.69(13) . . . . ?
C32 C27 B2 C13 145.95(11) . . . . ?
C32 C27 B2 B1 79.24(14) . . . . ?
C34 C8 C9 C10 178.89(12) . . . . ?
B1 C4 C25 C24 -178.35(11) . . . . ?
B1 C13 B2 C7 103.53(10) . . . . ?
B1 C13 B2 C27 -114.36(11) . . . . ?
B1 C17 C18 C19 -175.15(10) . . . . ?
B1 C17 C18 C23 6.29(16) . . . . ?
B1 C17 C22 C21 176.40(11) . . . . ?
B2 C7 C8 C9 173.03(11) . . . . ?
B2 C7 C8 C34 -5.93(17) . . . . ?
B2 C7 C11 C12 -172.30(11) . . . . ?
B2 C13 B1 C4 -102.23(10) . . . . ?
B2 C13 B1 C17 111.17(10) . . . . ?
B2 C27 C28 C29 -171.61(11) . . . . ?
B2 C27 C32 C31 172.10(10) . . . . ?
B2 C27 C32 C33 -7.93(16) . . . . ?
O1 C53 C54 C35 -20.43(14) . . . . ?
O2 C47 C48 C49 -32.80(14) . . . . ?
O3 C39 C40 C52 32.86(18) . . . . ?
O3 C51 C52 C40 28.72(17) . . . . ?
C36 O1 C53 C54 -3.25(14) . . . . ?
C36 C35 C54 C53 35.20(14) . . . . ?
C39 O3 C51 C52 -8.62(17) . . . . ?
C39 C40 C52 C51 -37.32(17) . . . . ?
C41 C42 C43 O4 -32.7(2) . . . . ?
C42 C41 C45 O4 -30.60(17) . . . . ?
C43 O4 C45 C41 10.67(17) . . . . ?
C45 O4 C43 C42 13.9(2) . . . . ?
C45 C41 C42 C43 38.21(19) . . . . ?
C47 O2 C50 C49 10.13(14) . . . . ?
C47 C48 C49 C50 37.91(13) . . . . ?
C48 C49 C50 O2 -30.18(14) . . . . ?
C50 O2 C47 C48 14.51(15) . . . . ?
C51 O3 C39 C40 -15.50(18) . . . . ?
C53 O1 C36 C35 26.17(13) . . . . ?
C54 C35 C36 O1 -37.89(13) . . . . ?
Li1 O1 C36 C35 -129.95(13) . . . . ?
Li1 O1 C53 C54 154.05(12) . . . . ?
Li1 O2 C47 C48 -148.94(12) . . . . ?
Li1 O2 C50 C49 171.15(12) . . . . ?
Li1 O3 C39 C40 151.13(14) . . . . ?
Li1 O3 C51 C52 -176.07(13) . . . . ?
Li1 O4 C43 C42 -148.55(14) . . . . ?
Li1 O4 C45 C41 171.77(12) . . . . ?
