#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:29:06 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132638.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_7132638
loop_
_publ_author_name
'Brückner, Tobias'
'Duwe, Dario'
'Fantuzzi, Felipe'
'Heß, Merlin'
'Dewhurst, Rian D.'
'Radacki, Krzysztof'
'Braunschweig, Holger'
_publ_section_title
;
 Hydrosilylation of BB triple bonds: catalyst- and reductant-free
 construction of B-Si bonds and B₂Si heterocycles.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3259
_journal_page_last               3262
_journal_paper_doi               10.1039/d4cc00141a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C98 H130 B4 N8 Si2, 2(C6 H6)'
_chemical_formula_sum            'C110 H142 B4 N8 Si2'
_chemical_formula_weight         1675.73
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.791(2)
_cell_angle_beta                 101.108(2)
_cell_angle_gamma                104.877(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6410(2)
_cell_length_b                   12.3141(3)
_cell_length_c                   17.9847(3)
_cell_measurement_reflns_used    33203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1420
_cell_measurement_theta_min      2.5400
_cell_volume                     2414.05(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90262
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_min         2.536
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9484
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0642
_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)+(0.0310P)²+4.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8645
_reflns_number_total             9484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00141a2.cif
_cod_data_source_block           ToBr102_ToBr_a
_cod_depositor_comments
'Adding full bibliography for 7132636--7132639.cif.'
_cod_database_code               7132638
_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   0.885
_shelx_estimated_absorpt_t_max   0.980
_oxdiff_exptl_absorpt_empirical_full_min 0.700
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Si1 Si 0.55340(5) 0.07226(5) 0.68827(3) 0.01870(14) Uani 1 1 d . . . . .
C1 C 0.5241(2) 0.03557(19) 0.58149(13) 0.0193(4) Uani 1 1 d . . . . .
N1 N 0.89998(16) 0.20431(16) 0.74092(11) 0.0195(4) Uani 1 1 d . . . . .
B1 B 0.6882(2) 0.1866(2) 0.76595(14) 0.0185(5) Uani 1 1 d . . . . .
H666 H 0.712(2) 0.140(2) 0.8121(16) 0.027(7) Uiso 1 1 d . . . . .
B2 B 0.5517(2) 0.2223(2) 0.74574(15) 0.0201(5) Uani 1 1 d . . . . .
H777 H 0.534(2) 0.277(2) 0.7039(15) 0.025(7) Uiso 1 1 d . . . . .
N2 N 0.81871(16) 0.33574(16) 0.69844(11) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.5947(2) 0.09443(19) 0.53556(13) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.659053 0.158461 0.558482 0.025 Uiso 1 1 calc R U . . .
N4 N 0.45644(17) 0.14597(19) 0.85710(11) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.79980(19) 0.24303(19) 0.73535(12) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.33908(17) 0.20742(19) 0.77041(11) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.5717(2) 0.06034(19) 0.45710(13) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.621206 0.102148 0.428987 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9344(2) 0.3553(2) 0.67209(15) 0.0256(5) Uani 1 1 d . . . . .
H6A H 0.985979 0.432357 0.691041 0.031 Uiso 1 1 calc R U . . .
H6AB H 0.918602 0.342149 0.616496 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9933(2) 0.2694(2) 0.70584(17) 0.0317(6) Uani 1 1 d . . . . .
H5A H 1.010947 0.220876 0.666206 0.038 Uiso 1 1 calc R U . . .
H5AB H 1.068096 0.306881 0.743907 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9646(2) 0.1129(2) 0.84978(14) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.9142(2) 0.1036(2) 0.77121(14) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.9838(2) 0.0152(2) 0.87706(15) 0.0283(5) Uani 1 1 d . . . . .
H9 H 1.016802 0.018859 0.928935 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9545(2) -0.0864(2) 0.82819(16) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.968088 -0.150543 0.847315 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9050(2) -0.0937(2) 0.75096(15) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.885736 -0.162807 0.718622 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8834(2) 0.0014(2) 0.72068(14) 0.0241(5) Uani 1 1 d . . . . .
C13 C 0.8280(2) -0.0079(2) 0.63633(14) 0.0266(5) Uani 1 1 d . . . . .
H13A H 0.893170 0.003864 0.608926 0.032 Uiso 1 1 calc R U . . .
H13B H 0.789676 0.052712 0.629483 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7338(3) -0.1211(2) 0.60016(16) 0.0351(6) Uani 1 1 d . . . . .
H14A H 0.696894 -0.116936 0.548371 0.053 Uiso 1 1 calc R U . . .
H14B H 0.672057 -0.136855 0.629257 0.053 Uiso 1 1 calc R U . . .
H14C H 0.773095 -0.180758 0.600101 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9943(2) 0.2245(2) 0.90236(14) 0.0266(5) Uani 1 1 d . . . . .
H15A H 0.918272 0.238399 0.908885 0.032 Uiso 1 1 calc R U . . .
H15B H 1.034444 0.284572 0.877222 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0745(3) 0.2337(3) 0.98127(15) 0.0358(6) Uani 1 1 d . . . . .
H16A H 1.150192 0.219731 0.975991 0.054 Uiso 1 1 calc R U . . .
H16B H 1.033533 0.178409 1.008545 0.054 Uiso 1 1 calc R U . . .
H16C H 1.090469 0.308620 1.009227 0.054 Uiso 1 1 calc R U . . .
C17 C 0.76905(19) 0.43077(19) 0.70931(14) 0.0206(5) Uani 1 1 d . . . . .
C18 C 0.7103(2) 0.4676(2) 0.64549(14) 0.0222(5) Uani 1 1 d . . . . .
C19 C 0.6739(2) 0.5666(2) 0.65679(15) 0.0269(5) Uani 1 1 d . . . . .
H19 H 0.636816 0.592931 0.614507 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6917(2) 0.6259(2) 0.72907(16) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.666285 0.691213 0.735601 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7476(2) 0.5874(2) 0.79172(15) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.758154 0.626712 0.840621 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7888(2) 0.4911(2) 0.78357(14) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.8571(2) 0.4602(2) 0.85477(14) 0.0278(5) Uani 1 1 d . . . . .
H23A H 0.841622 0.378222 0.848714 0.033 Uiso 1 1 calc R U . . .
H23B H 0.826371 0.483557 0.898370 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9941(2) 0.5155(3) 0.87122(18) 0.0419(7) Uani 1 1 d . . . . .
H24A H 1.026330 0.487313 0.830431 0.063 Uiso 1 1 calc R U . . .
H24B H 1.032417 0.497561 0.918787 0.063 Uiso 1 1 calc R U . . .
H24C H 1.009876 0.596528 0.874835 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6802(2) 0.4045(2) 0.56468(14) 0.0249(5) Uani 1 1 d . . . . .
H25A H 0.720317 0.344603 0.563661 0.030 Uiso 1 1 calc R U . . .
H25B H 0.711175 0.456553 0.531404 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5420(2) 0.3522(2) 0.53416(15) 0.0304(6) Uani 1 1 d . . . . .
H26A H 0.502228 0.411515 0.533485 0.046 Uiso 1 1 calc R U . . .
H26B H 0.511025 0.300398 0.566881 0.046 Uiso 1 1 calc R U . . .
H26C H 0.526269 0.311826 0.483048 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4527(2) 0.1926(2) 0.79151(13) 0.0213(5) Uani 1 1 d . . . . .
C28 C 0.2637(2) 0.1770(3) 0.82570(15) 0.0333(6) Uani 1 1 d . . . . .
H28A H 0.183638 0.126741 0.800444 0.040 Uiso 1 1 calc R U . . .
H28B H 0.254225 0.244096 0.854185 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3371(2) 0.1165(3) 0.87779(15) 0.0316(6) Uani 1 1 d . . . . .
H29A H 0.344781 0.144154 0.931471 0.038 Uiso 1 1 calc R U . . .
H29B H 0.299772 0.034821 0.867677 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5648(2) 0.1568(2) 0.91480(13) 0.0276(5) Uani 1 1 d . . . . .
C31 C 0.6272(2) 0.2654(3) 0.95746(14) 0.0338(6) Uani 1 1 d . . . . .
C32 C 0.7288(2) 0.2743(3) 1.01556(16) 0.0426(8) Uani 1 1 d . . . . .
H32 H 0.770958 0.344791 1.045171 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7677(2) 0.1803(3) 1.02983(16) 0.0452(8) Uani 1 1 d . . . . .
H33 H 0.836319 0.188216 1.068583 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7063(2) 0.0747(3) 0.98740(15) 0.0394(7) Uani 1 1 d . . . . .
H34 H 0.734776 0.012400 0.997113 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6009(2) 0.0601(3) 0.92956(14) 0.0311(6) Uani 1 1 d . . . . .
C36 C 0.5317(2) -0.0561(3) 0.88491(15) 0.0335(6) Uani 1 1 d . . . . .
H36A H 0.476104 -0.047249 0.839791 0.040 Uiso 1 1 calc R U . . .
H36B H 0.482875 -0.098039 0.916345 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6119(3) -0.1263(3) 0.85940(19) 0.0502(8) Uani 1 1 d . . . . .
H37A H 0.561168 -0.197027 0.829035 0.075 Uiso 1 1 calc R U . . .
H37B H 0.662582 -0.141151 0.903744 0.075 Uiso 1 1 calc R U . . .
H37C H 0.662344 -0.084767 0.829382 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5858(2) 0.3680(3) 0.93808(17) 0.0411(7) Uani 1 1 d . . . . .
H38A H 0.498249 0.349107 0.933223 0.049 Uiso 1 1 calc R U . . .
H38B H 0.601076 0.381885 0.888239 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6449(3) 0.4789(3) 0.9948(2) 0.0549(10) Uani 1 1 d . . . . .
H39A H 0.731425 0.501010 0.998760 0.082 Uiso 1 1 calc R U . . .
H39B H 0.628826 0.467675 1.044269 0.082 Uiso 1 1 calc R U . . .
H39C H 0.611431 0.537674 0.976905 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2925(2) 0.2430(2) 0.70095(14) 0.0230(5) Uani 1 1 d . . . . .
C41 C 0.3135(2) 0.3593(2) 0.69745(18) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.2625(3) 0.3906(3) 0.6297(2) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.274703 0.467387 0.626113 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1941(3) 0.3100(3) 0.56777(18) 0.0394(7) Uani 1 1 d . . . . .
H43 H 0.160814 0.332708 0.522731 0.047 Uiso 1 1 calc R U . . .
C44 C 0.1743(2) 0.1953(2) 0.57188(15) 0.0293(5) Uani 1 1 d . . . . .
H44 H 0.128245 0.141803 0.529392 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2223(2) 0.1590(2) 0.63866(13) 0.0225(5) Uani 1 1 d . . . . .
C46 C 0.2012(2) 0.0351(2) 0.64657(14) 0.0265(5) Uani 1 1 d . . . . .
H46A H 0.155921 0.019700 0.686134 0.032 Uiso 1 1 calc R U . . .
H46B H 0.279817 0.021586 0.663945 0.032 Uiso 1 1 calc R U . . .
C47 C 0.1329(2) -0.0490(2) 0.57404(16) 0.0351(6) Uani 1 1 d . . . . .
H47A H 0.054056 -0.037826 0.556665 0.053 Uiso 1 1 calc R U . . .
H47B H 0.123137 -0.125217 0.584760 0.053 Uiso 1 1 calc R U . . .
H47C H 0.178325 -0.036992 0.534892 0.053 Uiso 1 1 calc R U . . .
C1_1 C 0.2541(3) 0.7518(3) 0.69194(19) 0.0433(7) Uani 1 1 d . . . . .
H1_1 H 0.332838 0.794470 0.716956 0.052 Uiso 1 1 calc R U . . .
C2_1 C 0.1579(4) 0.7463(3) 0.72854(18) 0.0485(8) Uani 1 1 d . . . . .
H2_1 H 0.171972 0.784873 0.778080 0.058 Uiso 1 1 calc R U . . .
C3_1 C 0.0409(3) 0.6825(2) 0.6903(2) 0.0430(7) Uani 1 1 d . . . . .
H3_1 H -0.023719 0.677436 0.714396 0.052 Uiso 1 1 calc R U . . .
C4_1 C 0.0205(3) 0.6273(2) 0.61723(18) 0.0389(7) Uani 1 1 d . . . . .
H4_1 H -0.058317 0.585885 0.591523 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.1153(3) 0.6322(2) 0.58126(17) 0.0386(7) Uani 1 1 d . . . . .
H5_1 H 0.100587 0.593729 0.531620 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.2322(3) 0.6942(2) 0.61897(18) 0.0371(6) Uani 1 1 d . . . . .
H6_1 H 0.296442 0.697048 0.594799 0.045 Uiso 1 1 calc R U . . .
C1_2 C 0.3927(11) 0.4386(9) 0.7762(5) 0.0298(18) Uani 0.522(9) 1 d . U P A 1
H1A_2 H 0.363731 0.407302 0.818806 0.036 Uiso 0.522(9) 1 calc R U P A 1
H1AB_2 H 0.477234 0.438518 0.781990 0.036 Uiso 0.522(9) 1 calc R U P A 1
C2_2 C 0.3851(6) 0.5602(5) 0.7791(3) 0.0397(17) Uani 0.522(9) 1 d . U P A 1
H2A_2 H 0.417689 0.592860 0.738633 0.059 Uiso 0.522(9) 1 calc R U P A 1
H2B_2 H 0.431539 0.604097 0.827740 0.059 Uiso 0.522(9) 1 calc R U P A 1
H2C_2 H 0.301464 0.560610 0.772741 0.059 Uiso 0.522(9) 1 calc R U P A 1
C1_21 C 0.3871(12) 0.4571(11) 0.7521(7) 0.035(2) Uani 0.478(9) 1 d . U P A 2
H1A_21 H 0.432012 0.512829 0.726006 0.042 Uiso 0.478(9) 1 calc R U P A 2
H1AB_21 H 0.445545 0.434951 0.789258 0.042 Uiso 0.478(9) 1 calc R U P A 2
C2_21 C 0.3066(6) 0.5100(6) 0.7936(4) 0.0418(19) Uani 0.478(9) 1 d . U P A 2
H2A_21 H 0.250189 0.533628 0.756946 0.063 Uiso 0.478(9) 1 calc R U P A 2
H2B_21 H 0.356989 0.574716 0.830440 0.063 Uiso 0.478(9) 1 calc R U P A 2
H2C_21 H 0.262278 0.454762 0.819484 0.063 Uiso 0.478(9) 1 calc R U P A 2
H1 H 0.502(2) -0.028(2) 0.7150(15) 0.022(7) Uiso 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C1 Si1 B1 132.59(10) . . ?
C1 Si1 B2 125.16(11) . . ?
B1 Si1 B2 51.00(10) . . ?
C1 Si1 H1 106.5(11) . . ?
B1 Si1 H1 114.6(11) . . ?
B2 Si1 H1 117.9(11) . . ?
C2 C1 C3 115.8(2) . 2_656 ?
C2 C1 Si1 124.68(17) . . ?
C3 C1 Si1 119.44(17) 2_656 . ?
C4 N1 C7 125.81(18) . . ?
C4 N1 C5 113.62(19) . . ?
C7 N1 C5 120.33(18) . . ?
C4 B1 B2 122.9(2) . . ?
C4 B1 Si1 114.86(16) . . ?
B2 B1 Si1 65.25(12) . . ?
C4 B1 H666 111.8(15) . . ?
B2 B1 H666 123.5(15) . . ?
Si1 B1 H666 104.6(15) . . ?
C27 B2 B1 123.6(2) . . ?
C27 B2 Si1 106.07(17) . . ?
B1 B2 Si1 63.75(12) . . ?
C27 B2 H777 113.8(14) . . ?
B1 B2 H777 122.1(14) . . ?
Si1 B2 H777 107.9(14) . . ?
C4 N2 C17 125.78(18) . . ?
C4 N2 C6 111.41(18) . . ?
C17 N2 C6 118.15(18) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C27 N4 C30 125.49(19) . . ?
C27 N4 C29 112.39(19) . . ?
C30 N4 C29 119.08(19) . . ?
N1 C4 N2 107.77(18) . . ?
N1 C4 B1 123.2(2) . . ?
N2 C4 B1 129.0(2) . . ?
C27 N3 C40 125.45(19) . . ?
C27 N3 C28 113.1(2) . . ?
C40 N3 C28 121.38(19) . . ?
C2 C3 C1 122.1(2) . 2_656 ?
C2 C3 H3 119.0 . . ?
C1 C3 H3 119.0 2_656 . ?
N2 C6 C5 104.00(18) . . ?
N2 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
N2 C6 H6AB 111.0 . . ?
C5 C6 H6AB 111.0 . . ?
H6A C6 H6AB 109.0 . . ?
N1 C5 C6 102.83(18) . . ?
N1 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
N1 C5 H5AB 111.2 . . ?
C6 C5 H5AB 111.2 . . ?
H5A C5 H5AB 109.1 . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C15 121.8(2) . . ?
C7 C8 C15 120.5(2) . . ?
C12 C7 C8 122.4(2) . . ?
C12 C7 N1 118.8(2) . . ?
C8 C7 N1 118.7(2) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 117.6(2) . . ?
C7 C12 C13 121.9(2) . . ?
C11 C12 C13 120.5(2) . . ?
C12 C13 C14 114.9(2) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C16 116.2(2) . . ?
C8 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C8 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.5(2) . . ?
C18 C17 N2 119.7(2) . . ?
C22 C17 N2 119.7(2) . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 C25 123.6(2) . . ?
C19 C18 C25 117.6(2) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.5(2) . . ?
C21 C22 C23 117.9(2) . . ?
C17 C22 C23 123.5(2) . . ?
C22 C23 C24 112.8(2) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C26 111.8(2) . . ?
C18 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C18 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 N3 107.11(19) . . ?
N4 C27 B2 128.9(2) . . ?
N3 C27 B2 124.0(2) . . ?
N3 C28 C29 102.42(19) . . ?
N3 C28 H28A 111.3 . . ?
C29 C28 H28A 111.3 . . ?
N3 C28 H28B 111.3 . . ?
C29 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
N4 C29 C28 102.9(2) . . ?
N4 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N4 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C35 C30 C31 122.3(2) . . ?
C35 C30 N4 119.6(2) . . ?
C31 C30 N4 118.0(2) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 C38 122.1(3) . . ?
C30 C31 C38 120.2(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 117.6(3) . . ?
C30 C35 C36 121.9(2) . . ?
C34 C35 C36 120.6(3) . . ?
C35 C36 C37 114.5(2) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 C39 116.8(3) . . ?
C31 C38 H38A 108.1 . . ?
C39 C38 H38A 108.1 . . ?
C31 C38 H38B 108.1 . . ?
C39 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 122.1(2) . . ?
C41 C40 N3 119.6(2) . . ?
C45 C40 N3 118.3(2) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C1_21 111.2(5) . . ?
C40 C41 C1_21 130.8(5) . . ?
C42 C41 C1_2 129.0(4) . . ?
C40 C41 C1_2 113.1(4) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 117.5(2) . . ?
C44 C45 C46 122.9(2) . . ?
C40 C45 C46 119.6(2) . . ?
C45 C46 C47 115.5(2) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6_1 C1_1 C2_1 119.8(3) . . ?
C6_1 C1_1 H1_1 120.1 . . ?
C2_1 C1_1 H1_1 120.1 . . ?
C3_1 C2_1 C1_1 119.3(3) . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C4_1 C3_1 C2_1 120.0(3) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.7(3) . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 119.8(3) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C1_1 C6_1 C5_1 120.3(3) . . ?
C1_1 C6_1 H6_1 119.9 . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C2_2 C1_2 C41 112.2(6) . . ?
C2_2 C1_2 H1A_2 109.2 . . ?
C41 C1_2 H1A_2 109.2 . . ?
C2_2 C1_2 H1AB_2 109.2 . . ?
C41 C1_2 H1AB_2 109.2 . . ?
H1A_2 C1_2 H1AB_2 107.9 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C41 C1_21 C2_21 110.3(9) . . ?
C41 C1_21 H1A_21 109.6 . . ?
C2_21 C1_21 H1A_21 109.6 . . ?
C41 C1_21 H1AB_21 109.6 . . ?
C2_21 C1_21 H1AB_21 109.6 . . ?
H1A_21 C1_21 H1AB_21 108.1 . . ?
C1_21 C2_21 H2A_21 109.5 . . ?
C1_21 C2_21 H2B_21 109.5 . . ?
H2A_21 C2_21 H2B_21 109.5 . . ?
C1_21 C2_21 H2C_21 109.5 . . ?
H2A_21 C2_21 H2C_21 109.5 . . ?
H2B_21 C2_21 H2C_21 109.5 . . ?
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 C1 1.871(2) . ?
Si1 B1 2.005(3) . ?
Si1 B2 2.030(3) . ?
Si1 H1 1.40(3) . ?
C1 C2 1.400(3) . ?
C1 C3 1.408(3) 2_656 ?
N1 C4 1.359(3) . ?
N1 C7 1.438(3) . ?
N1 C5 1.462(3) . ?
B1 C4 1.537(3) . ?
B1 B2 1.737(3) . ?
B1 H666 1.09(3) . ?
B2 C27 1.533(3) . ?
B2 H777 1.08(3) . ?
N2 C4 1.368(3) . ?
N2 C17 1.445(3) . ?
N2 C6 1.482(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
N4 C27 1.361(3) . ?
N4 C30 1.438(3) . ?
N4 C29 1.472(3) . ?
N3 C27 1.367(3) . ?
N3 C40 1.420(3) . ?
N3 C28 1.464(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.516(3) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C8 C9 1.397(3) . ?
C8 C7 1.403(3) . ?
C8 C15 1.507(3) . ?
C7 C12 1.396(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.510(3) . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.397(3) . ?
C17 C22 1.408(3) . ?
C18 C19 1.398(3) . ?
C18 C25 1.508(3) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.510(3) . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.537(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.394(4) . ?
C30 C31 1.408(4) . ?
C31 C32 1.391(4) . ?
C31 C38 1.512(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.507(4) . ?
C36 C37 1.525(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.532(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.400(4) . ?
C40 C45 1.404(3) . ?
C41 C42 1.385(4) . ?
C41 C1_21 1.435(13) . ?
C41 C1_2 1.601(11) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.508(3) . ?
C46 C47 1.520(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C1_1 C6_1 1.371(4) . ?
C1_1 C2_1 1.395(5) . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.388(5) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.364(5) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.374(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.379(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C1_2 C2_2 1.519(13) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1AB_2 0.9700 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C1_21 C2_21 1.530(15) . ?
C1_21 H1A_21 0.9700 . ?
C1_21 H1AB_21 0.9700 . ?
C2_21 H2A_21 0.9600 . ?
C2_21 H2B_21 0.9600 . ?
C2_21 H2C_21 0.9600 . ?
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
B1 Si1 C1 C2 -5.5(3) . . . . ?
B2 Si1 C1 C2 61.0(2) . . . . ?
B1 Si1 C1 C3 171.67(17) . . . 2_656 ?
B2 Si1 C1 C3 -121.80(19) . . . 2_656 ?
C4 B1 B2 C27 -162.9(2) . . . . ?
Si1 B1 B2 C27 92.5(2) . . . . ?
C4 B1 B2 Si1 104.7(2) . . . . ?
C3 C1 C2 C3 -0.1(4) 2_656 . . . ?
Si1 C1 C2 C3 177.18(18) . . . . ?
C7 N1 C4 N2 -175.5(2) . . . . ?
C5 N1 C4 N2 -1.1(3) . . . . ?
C7 N1 C4 B1 3.9(3) . . . . ?
C5 N1 C4 B1 178.3(2) . . . . ?
C17 N2 C4 N1 -150.4(2) . . . . ?
C6 N2 C4 N1 4.8(3) . . . . ?
C17 N2 C4 B1 30.3(3) . . . . ?
C6 N2 C4 B1 -174.6(2) . . . . ?
B2 B1 C4 N1 -169.7(2) . . . . ?
Si1 B1 C4 N1 -94.1(2) . . . . ?
B2 B1 C4 N2 9.6(4) . . . . ?
Si1 B1 C4 N2 85.1(3) . . . . ?
C1 C2 C3 C1 0.1(4) . . . 2_656 ?
C4 N2 C6 C5 -6.3(3) . . . . ?
C17 N2 C6 C5 150.9(2) . . . . ?
C4 N1 C5 C6 -2.8(3) . . . . ?
C7 N1 C5 C6 172.0(2) . . . . ?
N2 C6 C5 N1 5.1(3) . . . . ?
C9 C8 C7 C12 0.1(3) . . . . ?
C15 C8 C7 C12 -178.9(2) . . . . ?
C9 C8 C7 N1 -176.52(19) . . . . ?
C15 C8 C7 N1 4.5(3) . . . . ?
C4 N1 C7 C12 92.9(3) . . . . ?
C5 N1 C7 C12 -81.2(3) . . . . ?
C4 N1 C7 C8 -90.4(3) . . . . ?
C5 N1 C7 C8 95.5(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C15 C8 C9 C10 179.1(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
N1 C7 C12 C11 176.3(2) . . . . ?
C8 C7 C12 C13 179.4(2) . . . . ?
N1 C7 C12 C13 -4.0(3) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C10 C11 C12 C13 -179.4(2) . . . . ?
C7 C12 C13 C14 -144.5(2) . . . . ?
C11 C12 C13 C14 35.2(3) . . . . ?
C9 C8 C15 C16 14.9(3) . . . . ?
C7 C8 C15 C16 -166.2(2) . . . . ?
C4 N2 C17 C18 -130.5(2) . . . . ?
C6 N2 C17 C18 75.9(3) . . . . ?
C4 N2 C17 C22 54.6(3) . . . . ?
C6 N2 C17 C22 -99.0(3) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
N2 C17 C18 C19 -173.6(2) . . . . ?
C22 C17 C18 C25 -176.8(2) . . . . ?
N2 C17 C18 C25 8.3(3) . . . . ?
C17 C18 C19 C20 -1.8(4) . . . . ?
C25 C18 C19 C20 176.4(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 -1.8(4) . . . . ?
C20 C21 C22 C23 175.6(2) . . . . ?
C18 C17 C22 C21 0.5(3) . . . . ?
N2 C17 C22 C21 175.3(2) . . . . ?
C18 C17 C22 C23 -176.7(2) . . . . ?
N2 C17 C22 C23 -1.9(3) . . . . ?
C21 C22 C23 C24 -89.8(3) . . . . ?
C17 C22 C23 C24 87.4(3) . . . . ?
C17 C18 C25 C26 110.9(3) . . . . ?
C19 C18 C25 C26 -67.1(3) . . . . ?
C30 N4 C27 N3 -153.8(2) . . . . ?
C29 N4 C27 N3 6.2(3) . . . . ?
C30 N4 C27 B2 27.7(4) . . . . ?
C29 N4 C27 B2 -172.4(2) . . . . ?
C40 N3 C27 N4 -173.2(2) . . . . ?
C28 N3 C27 N4 3.8(3) . . . . ?
C40 N3 C27 B2 5.5(4) . . . . ?
C28 N3 C27 B2 -177.6(2) . . . . ?
B1 B2 C27 N4 6.8(4) . . . . ?
Si1 B2 C27 N4 75.7(3) . . . . ?
B1 B2 C27 N3 -171.5(2) . . . . ?
Si1 B2 C27 N3 -102.6(2) . . . . ?
C27 N3 C28 C29 -11.4(3) . . . . ?
C40 N3 C28 C29 165.7(2) . . . . ?
C27 N4 C29 C28 -12.9(3) . . . . ?
C30 N4 C29 C28 148.5(2) . . . . ?
N3 C28 C29 N4 13.6(3) . . . . ?
C27 N4 C30 C35 -116.8(3) . . . . ?
C29 N4 C30 C35 84.5(3) . . . . ?
C27 N4 C30 C31 66.6(3) . . . . ?
C29 N4 C30 C31 -92.1(3) . . . . ?
C35 C30 C31 C32 0.6(4) . . . . ?
N4 C30 C31 C32 177.1(2) . . . . ?
C35 C30 C31 C38 178.7(2) . . . . ?
N4 C30 C31 C38 -4.7(3) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C38 C31 C32 C33 -177.1(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C31 C30 C35 C34 -2.4(3) . . . . ?
N4 C30 C35 C34 -178.9(2) . . . . ?
C31 C30 C35 C36 178.4(2) . . . . ?
N4 C30 C35 C36 1.9(3) . . . . ?
C33 C34 C35 C30 2.8(4) . . . . ?
C33 C34 C35 C36 -178.1(2) . . . . ?
C30 C35 C36 C37 135.4(3) . . . . ?
C34 C35 C36 C37 -43.7(3) . . . . ?
C32 C31 C38 C39 -11.5(4) . . . . ?
C30 C31 C38 C39 170.4(2) . . . . ?
C27 N3 C40 C41 -87.8(3) . . . . ?
C28 N3 C40 C41 95.5(3) . . . . ?
C27 N3 C40 C45 94.7(3) . . . . ?
C28 N3 C40 C45 -82.0(3) . . . . ?
C45 C40 C41 C42 0.0(4) . . . . ?
N3 C40 C41 C42 -177.4(2) . . . . ?
C45 C40 C41 C1_21 -176.0(8) . . . . ?
N3 C40 C41 C1_21 6.6(8) . . . . ?
C45 C40 C41 C1_2 178.3(5) . . . . ?
N3 C40 C41 C1_2 0.9(6) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C1_21 C41 C42 C43 176.3(6) . . . . ?
C1_2 C41 C42 C43 -178.4(6) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C40 -0.8(4) . . . . ?
C43 C44 C45 C46 178.7(2) . . . . ?
C41 C40 C45 C44 0.6(3) . . . . ?
N3 C40 C45 C44 178.1(2) . . . . ?
C41 C40 C45 C46 -178.9(2) . . . . ?
N3 C40 C45 C46 -1.5(3) . . . . ?
C44 C45 C46 C47 5.3(3) . . . . ?
C40 C45 C46 C47 -175.2(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.2(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.9(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.5(4) . . . . ?
C42 C41 C1_2 C2_2 13.9(11) . . . . ?
C40 C41 C1_2 C2_2 -164.2(6) . . . . ?
C42 C41 C1_21 C2_21 81.5(8) . . . . ?
C40 C41 C1_21 C2_21 -102.3(8) . . . . ?
