#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:28:27 +0300 (Thu, 05 May 2022) $
#$Revision: 274969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566311.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_1566311
loop_
_publ_author_name
'Fuchs, Sonja'
'Jayaraman, Arumugam'
'Krummenacher, Ivo'
'Haley, Laura'
'Baštovanović, Marta'
'Fest, Maximilian'
'Radacki, Krzysztof'
'Helten, Holger'
'Braunschweig, Holger'
_publ_section_title
;
 Diboramacrocycles: reversible borole dimerisation-dissociation systems.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2932
_journal_page_last               2938
_journal_paper_doi               10.1039/d1sc06908j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C35 H31 B2 N3 S2 Si, C6 H6'
_chemical_formula_sum            'C41 H37 B2 N3 S2 Si'
_chemical_formula_weight         685.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.823(7)
_cell_angle_beta                 90.407(8)
_cell_angle_gamma                112.635(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9577(13)
_cell_length_b                   12.2845(16)
_cell_length_c                   16.579(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.43
_cell_volume                     1831.5(7)
_computing_cell_refinement       'Saint+ ver. V8.40B (Bruker AXS)'
_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40B (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPA
_diffrn_detector_area_resol_mean 7.5
_diffrn_detector_type            'Photon II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.349
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+1.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5797
_reflns_number_total             6683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06908j2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 1566308--1566315.cif.'
_cod_database_code               1566311
_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.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
B1 B 0.44421(18) 0.60467(15) 0.23244(10) 0.0150(3) Uani 1 1 d . . . . .
B2 B 0.37633(18) 0.28834(15) 0.27491(10) 0.0145(3) Uani 1 1 d . . . . .
N3 N 0.41465(13) 0.48042(11) 0.23607(7) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.31595(13) 0.39243(11) 0.17888(8) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.29517(13) 0.28757(11) 0.19067(7) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.03375(17) 0.21325(15) 0.07573(10) 0.0232(3) Uani 1 1 d . . . . .
H00A H 0.081383 0.289708 0.057747 0.035 Uiso 1 1 calc R U . . .
H00C H -0.025293 0.224039 0.121206 0.035 Uiso 1 1 calc R U . . .
H00D H -0.029317 0.151807 0.029602 0.035 Uiso 1 1 calc R U . . .
Si6 Si 0.17459(4) 0.16442(4) 0.11097(3) 0.01693(10) Uani 1 1 d . . . . .
C8 C 0.09147(19) 0.03239(14) 0.15927(11) 0.0261(4) Uani 1 1 d . . . . .
H01A H 0.018407 -0.033839 0.119607 0.039 Uiso 1 1 calc R U . . .
H01B H 0.044425 0.054162 0.207848 0.039 Uiso 1 1 calc R U . . .
H01C H 0.167535 0.006905 0.175959 0.039 Uiso 1 1 calc R U . . .
C9 C 0.29390(19) 0.13965(15) 0.03042(11) 0.0271(4) Uani 1 1 d . . . . .
H01D H 0.234154 0.077304 -0.016291 0.041 Uiso 1 1 calc R U . . .
H01E H 0.364876 0.113628 0.053248 0.041 Uiso 1 1 calc R U . . .
H01F H 0.345770 0.214939 0.011729 0.041 Uiso 1 1 calc R U . . .
C10 C 0.48921(16) 0.22358(13) 0.26125(9) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.72810(18) 0.15555(15) 0.24645(11) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.808696 0.132169 0.241746 0.029 Uiso 1 1 calc R U . . .
C12 C 0.58895(18) 0.07011(14) 0.24919(10) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.574560 -0.011693 0.246036 0.028 Uiso 1 1 calc R U . . .
C11 C 0.47061(17) 0.10343(14) 0.25649(10) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.375815 0.044068 0.258302 0.024 Uiso 1 1 calc R U . . .
C14 C 0.74990(17) 0.27499(14) 0.25057(10) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.844960 0.333737 0.248401 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63037(16) 0.30779(13) 0.25794(9) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.64106(15) 0.43593(13) 0.26367(9) 0.0138(3) Uani 1 1 d . . . . .
S17 S 0.78121(4) 0.53843(3) 0.34835(2) 0.01669(9) Uani 1 1 d . . . . .
C18 C 0.64827(16) 0.55294(13) 0.41247(9) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.672328 0.594588 0.468366 0.021 Uiso 1 1 calc R U . . .
C19 C 0.51153(16) 0.50238(13) 0.37857(9) 0.0157(3) Uani 1 1 d . . . . .
H19 H 0.433148 0.510016 0.408123 0.019 Uiso 1 1 calc R U . . .
C20 C 0.48674(15) 0.43289(13) 0.29175(9) 0.0136(3) Uani 1 1 d . . . . .
C21 C 0.67696(15) 0.47773(13) 0.18310(9) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.71099(15) 0.59421(13) 0.17441(9) 0.0151(3) Uani 1 1 d . . . . .
S23 S 0.72920(4) 0.60607(4) 0.07273(2) 0.02003(10) Uani 1 1 d . . . . .
C24 C 0.69450(17) 0.45645(15) 0.04116(10) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.693376 0.418361 -0.014439 0.027 Uiso 1 1 calc R U . . .
C25 C 0.66869(16) 0.39848(13) 0.10523(9) 0.0164(3) Uani 1 1 d . . . . .
H25 H 0.647536 0.314964 0.099411 0.020 Uiso 1 1 calc R U . . .
C26 C 0.25463(16) 0.25040(13) 0.33945(9) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.26317(18) 0.18365(14) 0.39757(10) 0.0217(3) Uani 1 1 d . . . . .
H27 H 0.339700 0.155477 0.397051 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1623(2) 0.15749(16) 0.45613(10) 0.0304(4) Uani 1 1 d . . . . .
H28 H 0.170128 0.111116 0.494402 0.036 Uiso 1 1 calc R U . . .
C29 C 0.05078(19) 0.19848(17) 0.45900(11) 0.0334(4) Uani 1 1 d . . . . .
H29 H -0.017375 0.181213 0.499373 0.040 Uiso 1 1 calc R U . . .
C30 C 0.03951(19) 0.26493(17) 0.40247(11) 0.0324(4) Uani 1 1 d . . . . .
H30 H -0.036833 0.293390 0.403763 0.039 Uiso 1 1 calc R U . . .
C31 C 0.13967(17) 0.28996(15) 0.34394(10) 0.0247(4) Uani 1 1 d . . . . .
H31 H 0.130139 0.335509 0.305486 0.030 Uiso 1 1 calc R U . . .
C32 C 0.33166(16) 0.63796(13) 0.18746(9) 0.0156(3) Uani 1 1 d . . . . .
C33 C 0.18024(16) 0.56896(14) 0.17687(9) 0.0178(3) Uani 1 1 d . . . . .
H33 H 0.142535 0.495488 0.195874 0.021 Uiso 1 1 calc R U . . .
C34 C 0.08483(18) 0.60571(15) 0.13936(10) 0.0226(3) Uani 1 1 d . . . . .
H34 H -0.017083 0.557886 0.133105 0.027 Uiso 1 1 calc R U . . .
C35 C 0.13859(18) 0.71266(15) 0.11093(10) 0.0245(4) Uani 1 1 d . . . . .
H35 H 0.073333 0.737875 0.085095 0.029 Uiso 1 1 calc R U . . .
C36 C 0.28715(19) 0.78264(14) 0.12015(10) 0.0240(4) Uani 1 1 d . . . . .
H36 H 0.323939 0.855604 0.100498 0.029 Uiso 1 1 calc R U . . .
C37 C 0.38207(17) 0.74563(13) 0.15828(9) 0.0191(3) Uani 1 1 d . . . . .
H37 H 0.483696 0.794471 0.164754 0.023 Uiso 1 1 calc R U . . .
C38 C 0.59495(16) 0.70587(13) 0.27080(9) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.60754(17) 0.80960(13) 0.32828(10) 0.0186(3) Uani 1 1 d . . . . .
H39 H 0.522642 0.814818 0.351370 0.022 Uiso 1 1 calc R U . . .
C40 C 0.74169(18) 0.90467(14) 0.35200(10) 0.0209(3) Uani 1 1 d . . . . .
H40 H 0.748494 0.973352 0.392056 0.025 Uiso 1 1 calc R U . . .
C41 C 0.86623(17) 0.89950(14) 0.31718(10) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.957922 0.965094 0.332942 0.026 Uiso 1 1 calc R U . . .
C42 C 0.85672(17) 0.79902(14) 0.25968(10) 0.0200(3) Uani 1 1 d . . . . .
H42 H 0.941620 0.796175 0.235224 0.024 Uiso 1 1 calc R U . . .
C43 C 0.72228(16) 0.70145(13) 0.23740(9) 0.0153(3) Uani 1 1 d . . . . .
C44_1 C 0.1753(2) 0.64760(18) 0.39448(12) 0.0339(4) Uani 1 1 d . . . . .
H44_1 H 0.114256 0.577216 0.356283 0.041 Uiso 1 1 calc R U . . .
C45_1 C 0.2055(2) 0.7593(2) 0.37675(12) 0.0375(5) Uani 1 1 d . . . . .
H01H_1 H 0.165941 0.766049 0.326493 0.045 Uiso 1 1 calc R U . . .
C46_1 C 0.2947(2) 0.86267(19) 0.43334(14) 0.0403(5) Uani 1 1 d . . . . .
H46_1 H 0.315778 0.940450 0.422308 0.048 Uiso 1 1 calc R U . . .
C47_1 C 0.3525(2) 0.84990(19) 0.50625(12) 0.0372(5) Uani 1 1 d . . . . .
H47_1 H 0.414011 0.919316 0.545043 0.045 Uiso 1 1 calc R U . . .
C48_1 C 0.3206(2) 0.7375(2) 0.52197(12) 0.0370(5) Uani 1 1 d . . . . .
H01G_1 H 0.359961 0.729328 0.571761 0.044 Uiso 1 1 calc R U . . .
C49_1 C 0.2322(2) 0.63680(19) 0.46636(12) 0.0349(4) Uani 1 1 d . . . . .
H49_1 H 0.210384 0.559155 0.477831 0.042 Uiso 1 1 calc R U . . .
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0310
0.00 1.00 -1.00 0.0330
3.00 -2.00 -2.00 0.0560
-3.00 1.00 -1.00 0.0840
3.00 -1.00 1.00 0.0710
0.00 -3.00 -1.00 0.0150
0.00 3.00 1.00 0.0530
0.00 0.00 -1.00 0.0300
0.00 0.00 1.00 0.0430
-3.00 1.00 3.00 0.0910
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
N3 B1 C32 121.11(13) . . ?
N3 B1 C38 119.18(13) . . ?
C32 B1 C38 119.65(13) . . ?
C10 B2 N5 113.51(12) . . ?
C10 B2 C26 119.50(13) . . ?
N5 B2 C26 107.68(12) . . ?
C10 B2 C20 102.05(12) . . ?
N5 B2 C20 95.62(11) . . ?
C26 B2 C20 116.05(12) . . ?
N4 N3 B1 118.07(12) . . ?
N4 N3 C20 112.74(11) . . ?
B1 N3 C20 129.03(12) . . ?
N5 N4 N3 112.09(12) . . ?
N4 N5 B2 113.99(11) . . ?
N4 N5 Si6 114.40(10) . . ?
B2 N5 Si6 131.57(9) . . ?
Si6 C7 H00A 109.5 . . ?
Si6 C7 H00C 109.5 . . ?
H00A C7 H00C 109.5 . . ?
Si6 C7 H00D 109.5 . . ?
H00A C7 H00D 109.5 . . ?
H00C C7 H00D 109.5 . . ?
N5 Si6 C8 106.98(7) . . ?
N5 Si6 C7 106.80(7) . . ?
C8 Si6 C7 110.99(8) . . ?
N5 Si6 C9 105.39(7) . . ?
C8 Si6 C9 112.11(8) . . ?
C7 Si6 C9 114.02(8) . . ?
Si6 C8 H01A 109.5 . . ?
Si6 C8 H01B 109.5 . . ?
H01A C8 H01B 109.5 . . ?
Si6 C8 H01C 109.5 . . ?
H01A C8 H01C 109.5 . . ?
H01B C8 H01C 109.5 . . ?
Si6 C9 H01D 109.5 . . ?
Si6 C9 H01E 109.5 . . ?
H01D C9 H01E 109.5 . . ?
Si6 C9 H01F 109.5 . . ?
H01D C9 H01F 109.5 . . ?
H01E C9 H01F 109.5 . . ?
C15 C10 C11 117.68(14) . . ?
C15 C10 B2 110.67(12) . . ?
C11 C10 B2 131.57(14) . . ?
C14 C13 C12 120.16(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C12 C11 120.38(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C11 C10 120.82(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C14 C15 119.12(15) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 121.84(14) . . ?
C14 C15 C16 123.82(13) . . ?
C10 C15 C16 114.34(13) . . ?
C21 C16 C15 112.12(12) . . ?
C21 C16 C20 113.14(11) . . ?
C15 C16 C20 104.74(11) . . ?
C21 C16 S17 110.52(10) . . ?
C15 C16 S17 109.14(10) . . ?
C20 C16 S17 106.88(10) . . ?
C18 S17 C16 92.11(7) . . ?
C19 C18 S17 116.10(12) . . ?
C19 C18 H18 121.9 . . ?
S17 C18 H18 121.9 . . ?
C18 C19 C20 116.85(14) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
N3 C20 C19 111.82(12) . . ?
N3 C20 C16 112.74(11) . . ?
C19 C20 C16 107.50(12) . . ?
N3 C20 B2 102.12(11) . . ?
C19 C20 B2 116.96(12) . . ?
C16 C20 B2 105.64(11) . . ?
C22 C21 C25 111.87(13) . . ?
C22 C21 C16 123.86(13) . . ?
C25 C21 C16 124.11(13) . . ?
C21 C22 C43 129.27(14) . . ?
C21 C22 S23 111.16(11) . . ?
C43 C22 S23 119.42(11) . . ?
C24 S23 C22 92.50(8) . . ?
C25 C24 S23 111.82(12) . . ?
C25 C24 H24 124.1 . . ?
S23 C24 H24 124.1 . . ?
C24 C25 C21 112.64(14) . . ?
C24 C25 H25 123.7 . . ?
C21 C25 H25 123.7 . . ?
C27 C26 C31 116.31(15) . . ?
C27 C26 B2 122.12(14) . . ?
C31 C26 B2 121.43(14) . . ?
C28 C27 C26 121.62(17) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 120.49(17) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.29(16) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.95(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 122.34(17) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
C37 C32 C33 117.12(14) . . ?
C37 C32 B1 118.72(13) . . ?
C33 C32 B1 124.12(13) . . ?
C34 C33 C32 121.52(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.83(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.16(15) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.70(15) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.67(15) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C43 117.97(14) . . ?
C39 C38 B1 123.00(14) . . ?
C43 C38 B1 118.35(13) . . ?
C40 C39 C38 121.17(15) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.01(15) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.03(14) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.10(15) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.67(14) . . ?
C42 C43 C22 120.29(14) . . ?
C38 C43 C22 118.95(13) . . ?
C49_1 C44_1 C45_1 120.76(18) . . ?
C49_1 C44_1 H44_1 119.6 . . ?
C45_1 C44_1 H44_1 119.6 . . ?
C44_1 C45_1 C46_1 119.43(18) . . ?
C44_1 C45_1 H01H_1 120.3 . . ?
C46_1 C45_1 H01H_1 120.3 . . ?
C47_1 C46_1 C45_1 119.02(19) . . ?
C47_1 C46_1 H46_1 120.5 . . ?
C45_1 C46_1 H46_1 120.5 . . ?
C48_1 C47_1 C46_1 120.10(18) . . ?
C48_1 C47_1 H47_1 119.9 . . ?
C46_1 C47_1 H47_1 119.9 . . ?
C47_1 C48_1 C49_1 120.43(19) . . ?
C47_1 C48_1 H01G_1 119.8 . . ?
C49_1 C48_1 H01G_1 119.8 . . ?
C44_1 C49_1 C48_1 120.3(2) . . ?
C44_1 C49_1 H49_1 119.9 . . ?
C48_1 C49_1 H49_1 119.9 . . ?
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
B1 N3 1.452(2) . ?
B1 C32 1.560(2) . ?
B1 C38 1.567(2) . ?
B2 C10 1.604(2) . ?
B2 N5 1.605(2) . ?
B2 C26 1.613(2) . ?
B2 C20 1.657(2) . ?
N3 N4 1.3481(17) . ?
N3 C20 1.4913(18) . ?
N4 N5 1.2768(17) . ?
N5 Si6 1.8179(13) . ?
C7 Si6 1.8535(17) . ?
C7 H00A 0.9800 . ?
C7 H00C 0.9800 . ?
C7 H00D 0.9800 . ?
Si6 C8 1.8495(17) . ?
Si6 C9 1.8535(18) . ?
C8 H01A 0.9800 . ?
C8 H01B 0.9800 . ?
C8 H01C 0.9800 . ?
C9 H01D 0.9800 . ?
C9 H01E 0.9800 . ?
C9 H01F 0.9800 . ?
C10 C15 1.397(2) . ?
C10 C11 1.402(2) . ?
C13 C14 1.386(2) . ?
C13 C12 1.387(2) . ?
C13 H13 0.9500 . ?
C12 C11 1.388(2) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.521(2) . ?
C16 C21 1.516(2) . ?
C16 C20 1.5975(19) . ?
C16 S17 1.8601(15) . ?
S17 C18 1.7449(16) . ?
C18 C19 1.328(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.494(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.374(2) . ?
C21 C25 1.444(2) . ?
C22 C43 1.485(2) . ?
C22 S23 1.7241(16) . ?
S23 C24 1.7085(17) . ?
C24 C25 1.360(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 C31 1.403(2) . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.403(2) . ?
C32 C33 1.407(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.402(2) . ?
C38 C43 1.403(2) . ?
C39 C40 1.386(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(2) . ?
C42 H42 0.9500 . ?
C44_1 C49_1 1.366(3) . ?
C44_1 C45_1 1.376(3) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.398(3) . ?
C45_1 H01H_1 0.9500 . ?
C46_1 C47_1 1.395(3) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.368(3) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.370(3) . ?
C48_1 H01G_1 0.9500 . ?
C49_1 H49_1 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
C32 B1 N3 N4 21.9(2) . . . . ?
C38 B1 N3 N4 -155.21(13) . . . . ?
C32 B1 N3 C20 -163.10(13) . . . . ?
C38 B1 N3 C20 19.8(2) . . . . ?
B1 N3 N4 N5 -177.26(12) . . . . ?
C20 N3 N4 N5 6.92(16) . . . . ?
N3 N4 N5 B2 6.69(16) . . . . ?
N3 N4 N5 Si6 -175.20(9) . . . . ?
C10 B2 N5 N4 -120.95(13) . . . . ?
C26 B2 N5 N4 104.44(13) . . . . ?
C20 B2 N5 N4 -15.19(15) . . . . ?
C10 B2 N5 Si6 61.35(17) . . . . ?
C26 B2 N5 Si6 -73.25(16) . . . . ?
C20 B2 N5 Si6 167.11(10) . . . . ?
N4 N5 Si6 C8 -153.96(11) . . . . ?
B2 N5 Si6 C8 23.73(15) . . . . ?
N4 N5 Si6 C7 -35.05(12) . . . . ?
B2 N5 Si6 C7 142.63(13) . . . . ?
N4 N5 Si6 C9 86.55(12) . . . . ?
B2 N5 Si6 C9 -95.76(14) . . . . ?
N5 B2 C10 C15 94.22(15) . . . . ?
C26 B2 C10 C15 -136.98(14) . . . . ?
C20 B2 C10 C15 -7.43(16) . . . . ?
N5 B2 C10 C11 -89.26(19) . . . . ?
C26 B2 C10 C11 39.5(2) . . . . ?
C20 B2 C10 C11 169.09(15) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C13 C12 C11 C10 0.0(2) . . . . ?
C15 C10 C11 C12 0.3(2) . . . . ?
B2 C10 C11 C12 -176.01(15) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C10 0.0(2) . . . . ?
C13 C14 C15 C16 179.50(14) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
B2 C10 C15 C14 176.76(14) . . . . ?
C11 C10 C15 C16 -179.87(13) . . . . ?
B2 C10 C15 C16 -2.82(17) . . . . ?
C14 C15 C16 C21 69.59(18) . . . . ?
C10 C15 C16 C21 -110.84(14) . . . . ?
C14 C15 C16 C20 -167.35(14) . . . . ?
C10 C15 C16 C20 12.22(16) . . . . ?
C14 C15 C16 S17 -53.21(17) . . . . ?
C10 C15 C16 S17 126.36(12) . . . . ?
C21 C16 S17 C18 130.36(11) . . . . ?
C15 C16 S17 C18 -105.89(11) . . . . ?
C20 C16 S17 C18 6.86(10) . . . . ?
C16 S17 C18 C19 -6.47(13) . . . . ?
S17 C18 C19 C20 3.72(18) . . . . ?
N4 N3 C20 C19 -142.00(12) . . . . ?
B1 N3 C20 C19 42.75(19) . . . . ?
N4 N3 C20 C16 96.73(14) . . . . ?
B1 N3 C20 C16 -78.52(18) . . . . ?
N4 N3 C20 B2 -16.16(15) . . . . ?
B1 N3 C20 B2 168.59(14) . . . . ?
C18 C19 C20 N3 -122.36(14) . . . . ?
C18 C19 C20 C16 1.90(18) . . . . ?
C18 C19 C20 B2 120.42(15) . . . . ?
C21 C16 C20 N3 -4.21(16) . . . . ?
C15 C16 C20 N3 -126.62(12) . . . . ?
S17 C16 C20 N3 117.66(11) . . . . ?
C21 C16 C20 C19 -127.90(13) . . . . ?
C15 C16 C20 C19 109.69(13) . . . . ?
S17 C16 C20 C19 -6.03(13) . . . . ?
C21 C16 C20 B2 106.51(13) . . . . ?
C15 C16 C20 B2 -15.90(14) . . . . ?
S17 C16 C20 B2 -131.62(10) . . . . ?
C10 B2 C20 N3 132.22(11) . . . . ?
N5 B2 C20 N3 16.69(13) . . . . ?
C26 B2 C20 N3 -96.12(14) . . . . ?
C10 B2 C20 C19 -105.39(14) . . . . ?
N5 B2 C20 C19 139.09(12) . . . . ?
C26 B2 C20 C19 26.27(18) . . . . ?
C10 B2 C20 C16 14.13(14) . . . . ?
N5 B2 C20 C16 -101.39(12) . . . . ?
C26 B2 C20 C16 145.80(12) . . . . ?
C15 C16 C21 C22 -171.39(13) . . . . ?
C20 C16 C21 C22 70.43(17) . . . . ?
S17 C16 C21 C22 -49.38(17) . . . . ?
C15 C16 C21 C25 13.53(19) . . . . ?
C20 C16 C21 C25 -104.66(16) . . . . ?
S17 C16 C21 C25 135.53(12) . . . . ?
C25 C21 C22 C43 176.41(14) . . . . ?
C16 C21 C22 C43 0.8(2) . . . . ?
C25 C21 C22 S23 1.10(16) . . . . ?
C16 C21 C22 S23 -174.52(11) . . . . ?
C21 C22 S23 C24 -0.91(12) . . . . ?
C43 C22 S23 C24 -176.74(12) . . . . ?
C22 S23 C24 C25 0.46(13) . . . . ?
S23 C24 C25 C21 0.09(17) . . . . ?
C22 C21 C25 C24 -0.78(19) . . . . ?
C16 C21 C25 C24 174.83(13) . . . . ?
C10 B2 C26 C27 14.8(2) . . . . ?
N5 B2 C26 C27 146.19(13) . . . . ?
C20 B2 C26 C27 -108.14(16) . . . . ?
C10 B2 C26 C31 -169.70(14) . . . . ?
N5 B2 C26 C31 -38.29(18) . . . . ?
C20 B2 C26 C31 67.38(18) . . . . ?
C31 C26 C27 C28 0.4(2) . . . . ?
B2 C26 C27 C28 176.15(14) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 -0.2(3) . . . . ?
C27 C26 C31 C30 0.1(2) . . . . ?
B2 C26 C31 C30 -175.72(15) . . . . ?
N3 B1 C32 C37 -156.23(14) . . . . ?
C38 B1 C32 C37 20.8(2) . . . . ?
N3 B1 C32 C33 26.4(2) . . . . ?
C38 B1 C32 C33 -156.50(14) . . . . ?
C37 C32 C33 C34 -0.1(2) . . . . ?
B1 C32 C33 C34 177.28(15) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C32 0.5(2) . . . . ?
C33 C32 C37 C36 -0.3(2) . . . . ?
B1 C32 C37 C36 -177.83(14) . . . . ?
N3 B1 C38 C39 -127.37(16) . . . . ?
C32 B1 C38 C39 55.5(2) . . . . ?
N3 B1 C38 C43 62.35(19) . . . . ?
C32 B1 C38 C43 -114.77(16) . . . . ?
C43 C38 C39 C40 -0.5(2) . . . . ?
B1 C38 C39 C40 -170.81(14) . . . . ?
C38 C39 C40 C41 1.6(2) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C43 -1.1(2) . . . . ?
C41 C42 C43 C38 2.2(2) . . . . ?
C41 C42 C43 C22 178.82(14) . . . . ?
C39 C38 C43 C42 -1.4(2) . . . . ?
B1 C38 C43 C42 169.38(14) . . . . ?
C39 C38 C43 C22 -178.06(13) . . . . ?
B1 C38 C43 C22 -7.3(2) . . . . ?
C21 C22 C43 C42 114.95(18) . . . . ?
S23 C22 C43 C42 -70.07(17) . . . . ?
C21 C22 C43 C38 -68.4(2) . . . . ?
S23 C22 C43 C38 106.61(14) . . . . ?
C49_1 C44_1 C45_1 C46_1 -0.3(3) . . . . ?
C44_1 C45_1 C46_1 C47_1 0.7(3) . . . . ?
C45_1 C46_1 C47_1 C48_1 -0.6(3) . . . . ?
C46_1 C47_1 C48_1 C49_1 0.1(3) . . . . ?
C45_1 C44_1 C49_1 C48_1 -0.1(3) . . . . ?
C47_1 C48_1 C49_1 C44_1 0.2(3) . . . . ?
