#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:47:05 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717306.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_7717306
loop_
_publ_author_name
'Yeung, Jason'
'Yeganeh-Salman, Amir'
'Miao, Linkun'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactions of 1,1- and 1,2-bis-boranes with a protic diamine and
 hydrazine.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18727
_journal_page_last               18735
_journal_paper_doi               10.1039/d4dt02704c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C44 H18 B2 F20 Si'
_chemical_formula_sum            'C44 H18 B2 F20 Si'
_chemical_formula_weight         976.335
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.574(6)
_cell_angle_beta                 105.057(6)
_cell_angle_gamma                102.001(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6711(16)
_cell_length_b                   12.4063(17)
_cell_length_c                   14.3607(16)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.46
_cell_volume                     1932.6(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             973.192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.7392
_refine_diff_density_min         -0.7057
_refine_diff_density_rms         0.1585
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             13.6452
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0494
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+0.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3878
_reflns_number_total             6787
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02704c2.cif
_cod_data_source_block           jky0405_0m
_cod_depositor_comments
'Adding full bibliography for 7717302--7717308.cif.'
_cod_database_code               7717306
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C39(H39), C46(H46), C47(H47), C48(H48), C52(H52), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C63(H63), C65(H65), C66(H66)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
Si1 Si 0.33300(10) 0.77303(9) 0.09351(7) 0.0182(3) Uani 1.000000 .
F1 F 0.5988(2) 0.82994(18) 0.44150(14) 0.0288(6) Uani 1.000000 .
F2 F 0.5820(2) 1.04465(18) 0.41729(14) 0.0298(6) Uani 1.000000 .
F3 F 0.39645(19) 0.62948(18) 0.30618(15) 0.0271(6) Uani 1.000000 .
F4 F 0.8161(2) 0.76016(19) 0.21603(16) 0.0362(6) Uani 1.000000 .
F5 F 0.1975(2) 0.90650(19) 0.39353(16) 0.0364(6) Uani 1.000000 .
F6 F 0.5990(2) 1.26348(18) 0.42073(15) 0.0362(6) Uani 1.000000 .
F7 F 0.17763(19) 0.96369(18) 0.20934(15) 0.0320(6) Uani 1.000000 .
F8 F 0.8233(2) 0.5599(2) 0.26943(18) 0.0435(7) Uani 1.000000 .
F9 F 0.4077(2) 1.33500(18) 0.31676(15) 0.0345(6) Uani 1.000000 .
F10 F 0.2505(2) 0.48297(19) 0.36625(16) 0.0373(6) Uani 1.000000 .
F11 F 0.0714(2) 0.5394(2) 0.43692(17) 0.0433(7) Uani 1.000000 .
F12 F 0.6040(2) 0.6300(2) 0.49175(15) 0.0382(7) Uani 1.000000 .
F13 F 0.0501(2) 0.7533(2) 0.45064(17) 0.0412(7) Uani 1.000000 .
F14 F 0.1966(2) 1.1833(2) 0.21311(16) 0.0390(7) Uani 1.000000 .
F15 F 0.7161(2) 0.49277(19) 0.40602(17) 0.0392(7) Uani 1.000000 .
F16 F 1.1048(2) 1.2934(2) 0.37585(19) 0.0545(8) Uani 1.000000 .
F17 F 1.1350(2) 1.0990(2) 0.4285(2) 0.0572(8) Uani 1.000000 .
F18 F 0.9465(2) 0.9246(2) 0.3934(2) 0.0554(8) Uani 1.000000 .
C19 C 0.3798(3) 0.9942(3) 0.3116(2) 0.0176(9) Uani 1.000000 .
C20 C 0.7070(3) 0.8034(3) 0.3268(3) 0.0184(9) Uani 1.000000 .
C21 C 0.4474(3) 0.8283(3) 0.2223(2) 0.0176(9) Uani 1.000000 .
H21 H 0.4760(3) 0.7623(3) 0.2442(2) 0.0211(11) Uiso 1.000000 R
F22 F 0.6865(2) 1.1416(2) 0.2427(2) 0.0707(10) Uani 1.000000 .
C23 C 0.8038(3) 1.0204(3) 0.3131(3) 0.0203(9) Uani 1.000000 .
C24 C 0.6560(3) 0.7652(3) 0.3971(3) 0.0196(10) Uani 1.000000 .
C25 C 0.5636(3) 0.9136(3) 0.2183(2) 0.0182(9) Uani 1.000000 .
H25a H 0.5692(3) 0.9002(3) 0.1505(2) 0.0219(11) Uiso 1.000000 R
H25b H 0.5498(3) 0.9895(3) 0.2301(2) 0.0219(11) Uiso 1.000000 R
C26 C 0.3987(4) 1.2255(3) 0.3169(3) 0.0230(10) Uani 1.000000 .
C27 C 0.2057(3) 0.6602(3) 0.1037(2) 0.0184(9) Uani 1.000000 .
C28 C 0.4838(3) 1.0763(3) 0.3653(2) 0.0202(9) Uani 1.000000 .
C29 C 0.6580(4) 0.6627(4) 0.4248(3) 0.0237(10) Uani 1.000000 .
C30 C 0.4952(4) 1.1893(3) 0.3688(3) 0.0226(10) Uani 1.000000 .
C31 C 0.3399(4) 0.9915(3) 0.0432(3) 0.0253(10) Uani 1.000000 .
H31 H 0.4234(4) 1.0107(3) 0.0815(3) 0.0304(12) Uiso 1.000000 R
C32 C 0.2918(4) 1.1484(4) 0.2638(3) 0.0249(10) Uani 1.000000 .
C33 C 0.1361(4) 0.7237(4) 0.4136(3) 0.0241(10) Uani 1.000000 .
C34 C 0.2133(4) 0.8025(3) 0.3824(3) 0.0239(10) Uani 1.000000 .
C35 C 0.3103(3) 0.6664(3) 0.3398(3) 0.0199(9) Uani 1.000000 .
C36 C 0.3026(3) 0.7778(3) 0.3406(2) 0.0190(9) Uani 1.000000 .
C37 C 0.7671(4) 0.6272(3) 0.3116(3) 0.0270(10) Uani 1.000000 .
C38 C 0.2363(4) 0.5876(3) 0.3715(3) 0.0235(10) Uani 1.000000 .
C39 C 0.0139(4) 0.5959(4) 0.1396(3) 0.0319(11) Uani 1.000000 .
H39 H -0.0570(4) 0.6118(4) 0.1530(3) 0.0383(13) Uiso 1.000000 R
F40 F 0.8776(3) 1.3124(2) 0.2821(2) 0.0803(11) Uani 1.000000 .
C41 C 0.2851(4) 1.0363(3) 0.2629(3) 0.0235(10) Uani 1.000000 .
B42 B 0.3801(4) 0.8647(4) 0.2941(3) 0.0197(11) Uani 1.000000 .
C43 C 0.7632(3) 0.7301(3) 0.2861(3) 0.0228(10) Uani 1.000000 .
C44 C 0.1470(4) 0.6160(4) 0.4074(3) 0.0269(10) Uani 1.000000 .
C45 C 0.4201(3) 0.7115(3) 0.0170(3) 0.0200(9) Uani 1.000000 .
C46 C 0.2167(4) 0.5492(3) 0.0969(3) 0.0263(10) Uani 1.000000 .
H46 H 0.2858(4) 0.5320(3) 0.0811(3) 0.0316(12) Uiso 1.000000 R
C47 C 0.5213(4) 0.6697(3) 0.0543(3) 0.0229(10) Uani 1.000000 .
H47 H 0.5498(4) 0.6723(3) 0.1230(3) 0.0275(12) Uiso 1.000000 R
C48 C 0.3818(4) 0.7050(3) -0.0842(3) 0.0282(11) Uani 1.000000 .
H48 H 0.3130(4) 0.7323(3) -0.1127(3) 0.0338(13) Uiso 1.000000 R
B49 B 0.6907(4) 0.9160(4) 0.2889(3) 0.0186(11) Uani 1.000000 .
C50 C 0.2697(3) 0.8826(3) 0.0329(3) 0.0222(10) Uani 1.000000 .
C51 C 0.7141(4) 0.5937(3) 0.3816(3) 0.0256(10) Uani 1.000000 .
C52 C 0.1020(4) 0.6806(4) 0.1259(3) 0.0254(10) Uani 1.000000 .
H52 H 0.0916(4) 0.7548(4) 0.1318(3) 0.0305(12) Uiso 1.000000 R
C53 C 0.9231(4) 1.0182(3) 0.3614(3) 0.0252(10) Uani 1.000000 .
C54 C 0.0287(4) 0.4877(4) 0.1338(3) 0.0377(12) Uani 1.000000 .
H54 H -0.0314(4) 0.4300(4) 0.1446(3) 0.0453(15) Uiso 1.000000 R
C55 C 0.1482(4) 0.8583(4) -0.0260(3) 0.0286(11) Uani 1.000000 .
H55 H 0.0978(4) 0.7847(4) -0.0358(3) 0.0343(13) Uiso 1.000000 R
C56 C 1.0072(4) 1.2060(4) 0.3544(3) 0.0310(11) Uani 1.000000 .
C57 C 0.5813(4) 0.6248(3) -0.0051(3) 0.0287(11) Uani 1.000000 .
H57 H 0.6503(4) 0.5974(3) 0.0229(3) 0.0345(13) Uiso 1.000000 R
C58 C 0.5418(4) 0.6196(3) -0.1049(3) 0.0313(11) Uani 1.000000 .
H58 H 0.5830(4) 0.5887(3) -0.1461(3) 0.0376(13) Uiso 1.000000 R
C59 C 0.1292(4) 0.4634(4) 0.1125(3) 0.0345(12) Uani 1.000000 .
H59 H 0.1394(4) 0.3891(4) 0.1086(3) 0.0414(14) Uiso 1.000000 R
C60 C 0.7963(4) 1.1242(4) 0.2887(3) 0.0320(11) Uani 1.000000 .
C61 C 0.4415(4) 0.6597(4) -0.1443(3) 0.0347(12) Uani 1.000000 .
H61 H 0.4132(4) 0.6562(4) -0.2131(3) 0.0417(14) Uiso 1.000000 R
C62 C 1.0228(4) 1.1071(4) 0.3812(3) 0.0301(11) Uani 1.000000 .
C63 C 0.0994(4) 0.9388(4) -0.0704(3) 0.0351(12) Uani 1.000000 .
H63 H 0.0168(4) 0.9201(4) -0.1103(3) 0.0422(14) Uiso 1.000000 R
C64 C 0.8928(4) 1.2146(4) 0.3085(3) 0.0392(13) Uani 1.000000 .
C65 C 0.2917(4) 1.0721(4) -0.0005(3) 0.0360(12) Uani 1.000000 .
H65 H 0.3415(4) 1.1457(4) 0.0080(3) 0.0432(14) Uiso 1.000000 R
C66 C 0.1709(4) 1.0455(4) -0.0566(3) 0.0354(12) Uani 1.000000 .
H66 H 0.1370(4) 1.1012(4) -0.0858(3) 0.0425(14) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C27 Si1 C21 108.21(16) . . ?
C45 Si1 C21 105.84(16) . . ?
C45 Si1 C27 109.48(17) . . ?
C50 Si1 C21 114.52(17) . . ?
C50 Si1 C27 110.03(18) . . ?
C50 Si1 C45 108.61(17) . . ?
C41 C19 C28 113.7(3) . . ?
B42 C19 C28 121.9(3) . . ?
B42 C19 C41 123.6(3) . . ?
C43 C20 C24 114.3(4) . . ?
B49 C20 C24 122.3(4) . . ?
B49 C20 C43 123.1(3) . . ?
H21 C21 Si1 105.83(12) . . ?
C25 C21 Si1 111.3(2) . . ?
C25 C21 H21 105.83(19) . . ?
B42 C21 Si1 109.7(2) . . ?
B42 C21 H21 105.8(2) . . ?
B42 C21 C25 117.4(3) . . ?
C53 C23 B49 123.5(3) . . ?
C60 C23 B49 124.2(3) . . ?
C60 C23 C53 112.4(4) . . ?
C20 C24 F1 119.2(3) . . ?
C29 C24 F1 117.0(4) . . ?
C29 C24 C20 123.8(4) . . ?
H25a C25 C21 107.45(18) . . ?
H25b C25 C21 107.5(2) . . ?
H25b C25 H25a 107.0 . . ?
B49 C25 C21 119.5(3) . . ?
B49 C25 H25a 107.5(2) . . ?
B49 C25 H25b 107.5(2) . . ?
C30 C26 F9 120.7(4) . . ?
C32 C26 F9 119.8(4) . . ?
C32 C26 C30 119.5(4) . . ?
C46 C27 Si1 119.7(3) . . ?
C52 C27 Si1 123.5(3) . . ?
C52 C27 C46 116.6(4) . . ?
C19 C28 F2 118.8(3) . . ?
C30 C28 F2 116.9(3) . . ?
C30 C28 C19 124.2(3) . . ?
C24 C29 F12 120.5(4) . . ?
C51 C29 F12 120.2(4) . . ?
C51 C29 C24 119.2(4) . . ?
C26 C30 F6 119.9(4) . . ?
C28 C30 F6 121.0(3) . . ?
C28 C30 C26 119.1(4) . . ?
C50 C31 H31 119.0(2) . . ?
C65 C31 H31 119.0(3) . . ?
C65 C31 C50 122.0(4) . . ?
C26 C32 F14 119.9(4) . . ?
C41 C32 F14 121.1(4) . . ?
C41 C32 C26 119.0(3) . . ?
C34 C33 F13 120.0(4) . . ?
C44 C33 F13 119.8(4) . . ?
C44 C33 C34 120.2(4) . . ?
C33 C34 F5 115.9(4) . . ?
C36 C34 F5 120.6(4) . . ?
C36 C34 C33 123.5(4) . . ?
C36 C35 F3 120.4(4) . . ?
C38 C35 F3 114.7(4) . . ?
C38 C35 C36 124.9(4) . . ?
C35 C36 C34 112.6(4) . . ?
B42 C36 C34 123.1(4) . . ?
B42 C36 C35 124.2(4) . . ?
C43 C37 F8 120.8(4) . . ?
C51 C37 F8 119.9(4) . . ?
C51 C37 C43 119.3(4) . . ?
C35 C38 F10 120.0(4) . . ?
C44 C38 F10 120.4(4) . . ?
C44 C38 C35 119.6(4) . . ?
C52 C39 H39 120.0(3) . . ?
C54 C39 H39 120.0(3) . . ?
C54 C39 C52 120.0(4) . . ?
C19 C41 F7 119.0(4) . . ?
C32 C41 F7 116.7(3) . . ?
C32 C41 C19 124.3(4) . . ?
C21 B42 C19 116.7(4) . . ?
C36 B42 C19 120.8(4) . . ?
C36 B42 C21 122.2(4) . . ?
C20 C43 F4 118.7(3) . . ?
C37 C43 F4 117.6(4) . . ?
C37 C43 C20 123.7(4) . . ?
C33 C44 F11 120.2(4) . . ?
C38 C44 F11 120.6(4) . . ?
C38 C44 C33 119.2(4) . . ?
C47 C45 Si1 124.5(3) . . ?
C48 C45 Si1 119.0(3) . . ?
C48 C45 C47 116.5(4) . . ?
H46 C46 C27 119.0(2) . . ?
C59 C46 C27 122.0(4) . . ?
C59 C46 H46 119.0(3) . . ?
H47 C47 C45 118.9(2) . . ?
C57 C47 C45 122.1(3) . . ?
C57 C47 H47 118.9(2) . . ?
H48 C48 C45 119.2(2) . . ?
C61 C48 C45 121.6(4) . . ?
C61 C48 H48 119.2(2) . . ?
C23 B49 C20 120.4(3) . . ?
C25 B49 C20 117.1(3) . . ?
C25 B49 C23 122.2(3) . . ?
C31 C50 Si1 122.5(3) . . ?
C55 C50 Si1 120.9(3) . . ?
C55 C50 C31 116.6(4) . . ?
C29 C51 F15 120.6(4) . . ?
C37 C51 F15 119.8(4) . . ?
C37 C51 C29 119.7(4) . . ?
C39 C52 C27 121.7(4) . . ?
H52 C52 C27 119.1(2) . . ?
H52 C52 C39 119.1(3) . . ?
C23 C53 F18 120.2(4) . . ?
C62 C53 F18 115.4(3) . . ?
C62 C53 C23 124.4(4) . . ?
H54 C54 C39 119.7(3) . . ?
C59 C54 C39 120.5(4) . . ?
C59 C54 H54 119.7(3) . . ?
H55 C55 C50 119.2(2) . . ?
C63 C55 C50 121.7(4) . . ?
C63 C55 H55 119.2(3) . . ?
C62 C56 F16 119.2(4) . . ?
C64 C56 F16 121.5(4) . . ?
C64 C56 C62 119.3(4) . . ?
H57 C57 C47 119.9(2) . . ?
C58 C57 C47 120.2(4) . . ?
C58 C57 H57 119.9(3) . . ?
H58 C58 C57 120.4(3) . . ?
C61 C58 C57 119.1(4) . . ?
C61 C58 H58 120.4(2) . . ?
C54 C59 C46 119.0(4) . . ?
H59 C59 C46 120.5(3) . . ?
H59 C59 C54 120.5(3) . . ?
C23 C60 F22 120.2(4) . . ?
C64 C60 F22 115.0(4) . . ?
C64 C60 C23 124.9(4) . . ?
C58 C61 C48 120.4(4) . . ?
H61 C61 C48 119.8(2) . . ?
H61 C61 C58 119.8(2) . . ?
C53 C62 F17 121.1(4) . . ?
C56 C62 F17 119.5(4) . . ?
C56 C62 C53 119.4(4) . . ?
H63 C63 C55 120.1(3) . . ?
C66 C63 C55 119.9(4) . . ?
C66 C63 H63 120.1(2) . . ?
C56 C64 F40 119.2(4) . . ?
C60 C64 F40 121.1(4) . . ?
C60 C64 C56 119.7(4) . . ?
H65 C65 C31 120.1(3) . . ?
C66 C65 C31 119.8(4) . . ?
C66 C65 H65 120.1(3) . . ?
C65 C66 C63 120.1(4) . . ?
H66 C66 C63 119.9(2) . . ?
H66 C66 C65 119.9(3) . . ?
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 C21 1.929(3) . ?
Si1 C27 1.866(4) . ?
Si1 C45 1.880(4) . ?
Si1 C50 1.871(4) . ?
F1 C24 1.351(4) . ?
F2 C28 1.354(4) . ?
F3 C35 1.359(4) . ?
F4 C43 1.359(4) . ?
F5 C34 1.338(4) . ?
F6 C30 1.334(4) . ?
F7 C41 1.359(4) . ?
F8 C37 1.346(4) . ?
F9 C26 1.341(4) . ?
F10 C38 1.339(4) . ?
F11 C44 1.342(4) . ?
F12 C29 1.337(4) . ?
F13 C33 1.345(4) . ?
F14 C32 1.344(4) . ?
F15 C51 1.341(4) . ?
F16 C56 1.340(4) . ?
F17 C62 1.340(4) . ?
F18 C53 1.350(4) . ?
C19 C28 1.388(5) . ?
C19 C41 1.380(5) . ?
C19 B42 1.599(6) . ?
C20 C24 1.379(5) . ?
C20 C43 1.387(5) . ?
C20 B49 1.586(6) . ?
C21 H21 1.0000 . ?
C21 C25 1.556(5) . ?
C21 B42 1.532(6) . ?
F22 C60 1.354(4) . ?
C23 B49 1.578(6) . ?
C23 C53 1.392(5) . ?
C23 C60 1.387(5) . ?
C24 C29 1.377(5) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 B49 1.557(5) . ?
C26 C30 1.370(5) . ?
C26 C32 1.377(5) . ?
C27 C46 1.404(5) . ?
C27 C52 1.393(5) . ?
C28 C30 1.374(5) . ?
C29 C51 1.367(5) . ?
C31 H31 0.9500 . ?
C31 C50 1.396(5) . ?
C31 C65 1.381(5) . ?
C32 C41 1.376(5) . ?
C33 C34 1.383(5) . ?
C33 C44 1.363(6) . ?
C34 C36 1.398(5) . ?
C35 C36 1.402(5) . ?
C35 C38 1.366(5) . ?
C36 B42 1.581(6) . ?
C37 C43 1.374(5) . ?
C37 C51 1.370(6) . ?
C38 C44 1.365(5) . ?
C39 H39 0.9500 . ?
C39 C52 1.379(5) . ?
C39 C54 1.384(6) . ?
F40 C64 1.344(5) . ?
C45 C47 1.393(5) . ?
C45 C48 1.393(5) . ?
C46 H46 0.9500 . ?
C46 C59 1.396(5) . ?
C47 H47 0.9500 . ?
C47 C57 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C61 1.381(5) . ?
C50 C55 1.400(5) . ?
C52 H52 0.9500 . ?
C53 C62 1.369(5) . ?
C54 H54 0.9500 . ?
C54 C59 1.369(6) . ?
C55 H55 0.9500 . ?
C55 C63 1.386(5) . ?
C56 C62 1.360(6) . ?
C56 C64 1.360(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 H58 0.9500 . ?
C58 C61 1.379(5) . ?
C59 H59 0.9500 . ?
C60 C64 1.357(6) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C63 C66 1.373(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(6) . ?
C66 H66 0.9500 . ?
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 C21 C25 B49 -144.0(3) . . . . ?
Si1 C21 B42 C19 -94.5(3) . . . . ?
Si1 C21 B42 C36 79.3(3) . . . . ?
Si1 C27 C46 C59 174.2(3) . . . . ?
Si1 C27 C52 C39 -175.3(3) . . . . ?
Si1 C45 C47 C57 179.5(3) . . . . ?
Si1 C45 C48 C61 -179.4(3) . . . . ?
Si1 C50 C31 C65 -178.9(3) . . . . ?
Si1 C50 C55 C63 179.2(3) . . . . ?
F1 C24 C20 C43 -179.9(3) . . . . ?
F1 C24 C20 B49 -5.7(4) . . . . ?
F1 C24 C29 F12 0.8(4) . . . . ?
F1 C24 C29 C51 179.6(3) . . . . ?
F2 C28 C19 C41 179.0(3) . . . . ?
F2 C28 C19 B42 -10.8(4) . . . . ?
F2 C28 C30 F6 0.4(4) . . . . ?
F2 C28 C30 C26 179.6(3) . . . . ?
F3 C35 C36 C34 -176.8(3) . . . . ?
F3 C35 C36 B42 6.7(4) . . . . ?
F3 C35 C38 F10 -1.2(3) . . . . ?
F3 C35 C38 C44 179.6(3) . . . . ?
F4 C43 C20 C24 180.0(3) . . . . ?
F4 C43 C20 B49 5.8(4) . . . . ?
F4 C43 C37 F8 1.0(4) . . . . ?
F4 C43 C37 C51 -179.7(3) . . . . ?
F5 C34 C33 F13 1.3(4) . . . . ?
F5 C34 C33 C44 -178.4(3) . . . . ?
F5 C34 C36 C35 176.7(3) . . . . ?
F5 C34 C36 B42 -6.7(4) . . . . ?
F6 C30 C26 F9 0.7(4) . . . . ?
F6 C30 C26 C32 -179.7(4) . . . . ?
F6 C30 C28 C19 -178.8(3) . . . . ?
F7 C41 C19 C28 -178.8(3) . . . . ?
F7 C41 C19 B42 11.2(4) . . . . ?
F7 C41 C32 F14 -0.7(4) . . . . ?
F7 C41 C32 C26 -179.9(3) . . . . ?
F8 C37 C43 C20 -179.9(3) . . . . ?
F8 C37 C51 F15 -1.6(4) . . . . ?
F8 C37 C51 C29 179.5(3) . . . . ?
F9 C26 C30 C28 -178.4(4) . . . . ?
F9 C26 C32 F14 -0.7(4) . . . . ?
F9 C26 C32 C41 178.5(4) . . . . ?
F10 C38 C35 C36 179.1(3) . . . . ?
F10 C38 C44 F11 -0.8(4) . . . . ?
F10 C38 C44 C33 178.8(3) . . . . ?
F11 C44 C33 F13 0.9(4) . . . . ?
F11 C44 C33 C34 -179.4(3) . . . . ?
F11 C44 C38 C35 178.5(3) . . . . ?
F12 C29 C24 C20 -178.3(3) . . . . ?
F12 C29 C51 F15 -0.3(4) . . . . ?
F12 C29 C51 C37 178.7(3) . . . . ?
F13 C33 C34 C36 -178.2(3) . . . . ?
F13 C33 C44 C38 -178.7(3) . . . . ?
F14 C32 C26 C30 179.7(4) . . . . ?
F14 C32 C41 C19 178.7(3) . . . . ?
F15 C51 C29 C24 -179.1(3) . . . . ?
F15 C51 C37 C43 179.1(4) . . . . ?
F16 C56 C62 F17 0.1(4) . . . . ?
F16 C56 C62 C53 178.6(4) . . . . ?
F16 C56 C64 F40 1.5(5) . . . . ?
F16 C56 C64 C60 -179.5(4) . . . . ?
F17 C62 C53 F18 0.5(4) . . . . ?
F17 C62 C53 C23 179.6(4) . . . . ?
F17 C62 C56 C64 -178.4(4) . . . . ?
F18 C53 C23 B49 -2.5(5) . . . . ?
F18 C53 C23 C60 177.8(4) . . . . ?
F18 C53 C62 C56 -177.9(4) . . . . ?
C19 C28 C30 C26 0.3(5) . . . . ?
C19 C41 C32 C26 -0.5(5) . . . . ?
C19 B42 C21 C25 33.9(4) . . . . ?
C19 B42 C36 C34 12.6(4) . . . . ?
C19 B42 C36 C35 -171.2(3) . . . . ?
C20 C24 C29 C51 0.5(4) . . . . ?
C20 C43 C37 C51 -0.6(4) . . . . ?
C20 B49 C23 C53 4.9(4) . . . . ?
C20 B49 C23 C60 -175.4(4) . . . . ?
C20 B49 C25 C21 26.1(4) . . . . ?
C21 C25 B49 C23 -160.6(3) . . . . ?
C21 B42 C36 C34 -160.9(3) . . . . ?
C21 B42 C36 C35 15.3(4) . . . . ?
F22 C60 C23 B49 1.2(5) . . . . ?
F22 C60 C23 C53 -179.0(4) . . . . ?
F22 C60 C64 F40 -0.9(5) . . . . ?
F22 C60 C64 C56 -179.8(4) . . . . ?
C23 C53 C62 C56 1.1(5) . . . . ?
C23 C60 C64 F40 179.9(5) . . . . ?
C23 C60 C64 C56 0.9(5) . . . . ?
C24 C29 C51 C37 -0.1(4) . . . . ?
C27 C46 C59 C54 1.0(4) . . . . ?
C27 C52 C39 C54 1.6(4) . . . . ?
C29 C51 C37 C43 0.2(4) . . . . ?
C31 C50 C55 C63 -1.1(4) . . . . ?
C31 C65 C66 C63 -1.2(5) . . . . ?
C33 C34 C36 C35 -3.8(4) . . . . ?
C33 C34 C36 B42 172.8(3) . . . . ?
C33 C44 C38 C35 -2.0(4) . . . . ?
C34 C36 C35 C38 2.9(4) . . . . ?
C39 C54 C59 C46 -0.0(4) . . . . ?
F40 C64 C56 C62 180.0(4) . . . . ?
C45 C47 C57 C58 -0.3(5) . . . . ?
C45 C48 C61 C58 -0.1(5) . . . . ?
C47 C57 C58 C61 -0.1(5) . . . . ?
C48 C61 C58 C57 0.3(5) . . . . ?
C50 C55 C63 C66 -0.3(5) . . . . ?
C53 C62 C56 C64 0.1(5) . . . . ?
C55 C63 C66 C65 1.4(5) . . . . ?
