 
data_shelxl
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C40 H57 B F2 N2 Si2'
_chemical_formula_sum             'C40 H57 B F2 N2 Si2' 
_chemical_formula_weight          670.86

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'
 'F'  'F'   0.0171   0.0103
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            13
_space_group_name_H-M_alt         'P 2/n'
_space_group_name_Hall            '-P 2yac'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y, -z-1/2'
 
_cell_length_a                    19.9534(4)
_cell_length_b                    8.04654(17)
_cell_length_c                    25.0121(5)
_cell_angle_alpha                 90
_cell_angle_beta                  101.750(2)
_cell_angle_gamma                 90
_cell_volume                      3931.69(14)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used                      34722
_cell_measurement_theta_min                        2.37
_cell_measurement_theta_max                        31.18
 
_exptl_crystal_description                         block
_exptl_crystal_colour                              green
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.133          
_exptl_crystal_F_000              1448
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.250
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.180
_exptl_absorpt_coefficient_mu     0.129
_shelx_estimated_absorpt_T_min    0.969
_shelx_estimated_absorpt_T_max    0.977
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.638
_exptl_absorpt_correction_T_max                    0.977
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'rotating anode X-ray generator'
_diffrn_measurement_device_type   'Rigaku Varimax with Saturn'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  7.111
_diffrn_reflns_number             64493
_diffrn_reflns_av_unetI/netI      0.0341
_diffrn_reflns_av_R_equivalents   0.0579
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          1.663
_diffrn_reflns_theta_max          27.998
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              9499
_reflns_number_gt                 7999
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'CrystalStructure 4.3.1 (Rigaku, 2018)'
_computing_publication_material   'CrystalStructure 4.3.1 (Rigaku, 2018)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+2.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9499
_refine_ls_number_parameters      439
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0571
_refine_ls_R_factor_gt            0.0462
_refine_ls_wR_factor_ref          0.1174
_refine_ls_wR_factor_gt           0.1111
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.28061(2) 0.21403(5) 0.12560(2) 0.01481(10) Uani 1 1 d . . . . .
Si2 Si 0.63622(2) 0.18328(5) 0.11423(2) 0.01653(10) Uani 1 1 d . . . . .
F1 F 0.48870(4) 0.36768(10) 0.22195(4) 0.01867(19) Uani 1 1 d . . . . .
F2 F 0.48677(5) 0.61436(12) 0.17745(3) 0.0207(2) Uani 1 1 d . . . . .
N1 N 0.44416(6) 0.60849(15) 0.26099(5) 0.0126(2) Uani 1 1 d . . . . .
N2 N 0.56838(6) 0.58006(15) 0.26250(5) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.37533(7) 0.58676(18) 0.25031(6) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.34620(7) 0.68245(19) 0.28732(6) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.299000 0.689637 0.288513 0.021 Uiso 1 1 calc R U . . .
C3 C 0.39913(7) 0.76285(19) 0.32114(6) 0.0160(3) Uani 1 1 d . . . . .
H3 H 0.395323 0.836270 0.350120 0.019 Uiso 1 1 calc R U . . .
C4 C 0.46022(7) 0.71638(18) 0.30495(6) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.52815(7) 0.75464(17) 0.32849(6) 0.0129(3) Uani 1 1 d . . . . .
C6 C 0.58122(7) 0.68398(18) 0.30780(6) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.65295(7) 0.69479(19) 0.32677(6) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.676001 0.757132 0.357281 0.022 Uiso 1 1 calc R U . . .
C8 C 0.68298(8) 0.5987(2) 0.29297(7) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.730688 0.581503 0.295845 0.025 Uiso 1 1 calc R U . . .
C9 C 0.62966(7) 0.52961(19) 0.25293(6) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.34223(7) 0.47662(19) 0.20920(6) 0.0160(3) Uani 1 1 d . . . . .
C11 C 0.31580(7) 0.37781(19) 0.17511(6) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.31536(9) 0.0104(2) 0.15765(7) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.301282 0.002166 0.193713 0.032 Uiso 1 1 calc R U . . .
C13 C 0.39325(10) 0.0041(2) 0.16897(10) 0.0446(5) Uani 1 1 d . . . . .
H13A H 0.408948 0.004806 0.134313 0.054 Uiso 1 1 calc R U . . .
H13B H 0.409076 -0.097673 0.189168 0.054 Uiso 1 1 calc R U . . .
H13C H 0.411838 0.101069 0.190725 0.054 Uiso 1 1 calc R U . . .
C14 C 0.28439(10) -0.1400(2) 0.12355(8) 0.0322(4) Uani 1 1 d . . . . .
H14A H 0.302943 -0.242667 0.141888 0.039 Uiso 1 1 calc R U . . .
H14B H 0.295941 -0.134462 0.087346 0.039 Uiso 1 1 calc R U . . .
H14C H 0.234514 -0.138908 0.119675 0.039 Uiso 1 1 calc R U . . .
C15 C 0.18532(8) 0.2241(2) 0.11900(7) 0.0228(3) Uani 1 1 d . . . . .
H15 H 0.164442 0.133985 0.093420 0.027 Uiso 1 1 calc R U . . .
C16 C 0.16540(10) 0.1932(3) 0.17406(8) 0.0381(5) Uani 1 1 d . . . . .
H16A H 0.115428 0.195347 0.169345 0.046 Uiso 1 1 calc R U . . .
H16B H 0.185328 0.280137 0.199914 0.046 Uiso 1 1 calc R U . . .
H16C H 0.182672 0.084469 0.188210 0.046 Uiso 1 1 calc R U . . .
C17 C 0.15572(9) 0.3915(2) 0.09499(8) 0.0347(4) Uani 1 1 d . . . . .
H17A H 0.176867 0.482361 0.118610 0.042 Uiso 1 1 calc R U . . .
H17B H 0.106107 0.392666 0.092733 0.042 Uiso 1 1 calc R U . . .
H17C H 0.165372 0.405716 0.058388 0.042 Uiso 1 1 calc R U . . .
C18 C 0.31082(9) 0.2540(2) 0.06035(7) 0.0242(3) Uani 1 1 d . . . . .
H18 H 0.354655 0.191209 0.063189 0.029 Uiso 1 1 calc R U . . .
C19 C 0.32747(11) 0.4358(2) 0.05177(8) 0.0364(4) Uani 1 1 d . . . . .
H19A H 0.285794 0.502737 0.048511 0.044 Uiso 1 1 calc R U . . .
H19B H 0.345501 0.446587 0.018301 0.044 Uiso 1 1 calc R U . . .
H19C H 0.361807 0.474987 0.082983 0.044 Uiso 1 1 calc R U . . .
C20 C 0.26127(10) 0.1853(3) 0.00973(7) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.281591 0.198616 -0.022535 0.040 Uiso 1 1 calc R U . . .
H20B H 0.217930 0.246381 0.004344 0.040 Uiso 1 1 calc R U . . .
H20C H 0.252799 0.067138 0.015203 0.040 Uiso 1 1 calc R U . . .
C21 C 0.54367(7) 0.86564(18) 0.37725(6) 0.0130(3) Uani 1 1 d . . . . .
C22 C 0.55911(7) 0.79568(18) 0.42958(6) 0.0162(3) Uani 1 1 d . . . . .
C23 C 0.57464(8) 0.90011(19) 0.47451(6) 0.0185(3) Uani 1 1 d . . . . .
H23 H 0.585008 0.852924 0.510053 0.022 Uiso 1 1 calc R U . . .
C24 C 0.57545(7) 1.07217(19) 0.46895(6) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.55844(7) 1.13865(18) 0.41664(6) 0.0169(3) Uani 1 1 d . . . . .
H25 H 0.557729 1.255990 0.412373 0.020 Uiso 1 1 calc R U . . .
C26 C 0.54240(7) 1.03892(18) 0.37030(6) 0.0148(3) Uani 1 1 d . . . . .
C27 C 0.55904(9) 0.60941(19) 0.43745(7) 0.0240(3) Uani 1 1 d . . . . .
H27A H 0.560191 0.584134 0.475955 0.029 Uiso 1 1 calc R U . . .
H27B H 0.599390 0.561272 0.426624 0.029 Uiso 1 1 calc R U . . .
H27C H 0.517495 0.562088 0.414876 0.029 Uiso 1 1 calc R U . . .
C28 C 0.59598(9) 1.1830(2) 0.51828(7) 0.0265(4) Uani 1 1 d . . . . .
H28A H 0.570140 1.287247 0.512258 0.032 Uiso 1 1 calc R U . . .
H28B H 0.645086 1.206955 0.524052 0.032 Uiso 1 1 calc R U . . .
H28C H 0.586041 1.126772 0.550539 0.032 Uiso 1 1 calc R U . . .
C29 C 0.52584(8) 1.1173(2) 0.31464(6) 0.0210(3) Uani 1 1 d . . . . .
H29A H 0.559743 1.082490 0.293530 0.025 Uiso 1 1 calc R U . . .
H29B H 0.526848 1.238599 0.318377 0.025 Uiso 1 1 calc R U . . .
H29C H 0.480141 1.082075 0.295711 0.025 Uiso 1 1 calc R U . . .
C30 C 0.63495(7) 0.42402(19) 0.20866(6) 0.0177(3) Uani 1 1 d . . . . .
C31 C 0.63762(8) 0.33348(19) 0.17068(6) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.59519(9) -0.0142(2) 0.13308(7) 0.0268(4) Uani 1 1 d . . . . .
H32 H 0.544976 -0.001646 0.118305 0.032 Uiso 1 1 calc R U . . .
C33 C 0.60293(18) -0.0399(3) 0.19382(9) 0.0688(9) Uani 1 1 d . . . . .
H33A H 0.651265 -0.058735 0.210245 0.083 Uiso 1 1 calc R U . . .
H33B H 0.575958 -0.136635 0.200506 0.083 Uiso 1 1 calc R U . . .
H33C H 0.586605 0.059027 0.210138 0.083 Uiso 1 1 calc R U . . .
C34 C 0.61716(12) -0.1704(2) 0.10612(9) 0.0387(5) Uani 1 1 d . . . . .
H34A H 0.590438 -0.265751 0.114359 0.046 Uiso 1 1 calc R U . . .
H34B H 0.665942 -0.191162 0.120268 0.046 Uiso 1 1 calc R U . . .
H34C H 0.609146 -0.154128 0.066499 0.046 Uiso 1 1 calc R U . . .
C35 C 0.72787(8) 0.1539(2) 0.10824(7) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.729608 0.056542 0.083718 0.029 Uiso 1 1 calc R U . . .
C36 C 0.77405(9) 0.1142(3) 0.16393(8) 0.0352(4) Uani 1 1 d . . . . .
H36A H 0.774414 0.209057 0.188553 0.042 Uiso 1 1 calc R U . . .
H36B H 0.820737 0.092245 0.159030 0.042 Uiso 1 1 calc R U . . .
H36C H 0.756406 0.015924 0.179666 0.042 Uiso 1 1 calc R U . . .
C37 C 0.75584(9) 0.3054(3) 0.08241(8) 0.0354(4) Uani 1 1 d . . . . .
H37A H 0.804421 0.288203 0.082268 0.043 Uiso 1 1 calc R U . . .
H37B H 0.750575 0.405169 0.103672 0.043 Uiso 1 1 calc R U . . .
H37C H 0.730354 0.319587 0.044833 0.043 Uiso 1 1 calc R U . . .
C38 C 0.58336(8) 0.2820(2) 0.05136(7) 0.0247(3) Uani 1 1 d . . . . .
H38 H 0.605091 0.391423 0.046458 0.030 Uiso 1 1 calc R U . . .
C39 C 0.58300(10) 0.1808(3) -0.00062(7) 0.0359(4) Uani 1 1 d . . . . .
H39A H 0.558108 0.242186 -0.032359 0.043 Uiso 1 1 calc R U . . .
H39B H 0.560460 0.073744 0.001993 0.043 Uiso 1 1 calc R U . . .
H39C H 0.630199 0.161733 -0.004724 0.043 Uiso 1 1 calc R U . . .
C40 C 0.51002(9) 0.3186(3) 0.05799(8) 0.0380(5) Uani 1 1 d . . . . .
H40A H 0.486572 0.213907 0.062233 0.046 Uiso 1 1 calc R U . . .
H40B H 0.485317 0.377344 0.025584 0.046 Uiso 1 1 calc R U . . .
H40C H 0.511326 0.388027 0.090384 0.046 Uiso 1 1 calc R U . . .
B1 B 0.49595(8) 0.5367(2) 0.22745(6) 0.0134(3) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Si1 C11 1.8464(15) . ?
Si1 C15 1.8766(16) . ?
Si1 C18 1.8792(16) . ?
Si1 C12 1.8925(17) . ?
Si2 C31 1.8543(16) . ?
Si2 C35 1.8800(16) . ?
Si2 C38 1.8817(17) . ?
Si2 C32 1.8906(17) . ?
F1 B1 1.3713(18) . ?
F2 B1 1.3765(18) . ?
N1 C1 1.3558(18) . ?
N1 C4 1.3864(18) . ?
N1 B1 1.5683(19) . ?
N2 C9 1.3551(18) . ?
N2 C6 1.3896(18) . ?
N2 B1 1.5694(19) . ?
C1 C10 1.415(2) . ?
C1 C2 1.417(2) . ?
C2 C3 1.373(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.4108(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3979(19) . ?
C5 C6 1.3913(19) . ?
C5 C21 1.4923(19) . ?
C6 C7 1.416(2) . ?
C7 C8 1.370(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(2) . ?
C8 H8 0.9500 . ?
C9 C30 1.416(2) . ?
C10 C11 1.206(2) . ?
C12 C13 1.523(3) . ?
C12 C14 1.536(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(2) . ?
C15 C17 1.542(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.525(3) . ?
C18 C20 1.542(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(2) . ?
C21 C26 1.405(2) . ?
C22 C23 1.387(2) . ?
C22 C27 1.512(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 C28 1.510(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.503(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.207(2) . ?
C32 C33 1.510(3) . ?
C32 C34 1.532(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.537(3) . ?
C35 C36 1.539(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(2) . ?
C38 C40 1.535(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
 
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
C11 Si1 C15 105.57(7) . . ?
C11 Si1 C18 108.35(7) . . ?
C15 Si1 C18 114.50(8) . . ?
C11 Si1 C12 106.10(7) . . ?
C15 Si1 C12 110.60(8) . . ?
C18 Si1 C12 111.19(8) . . ?
C31 Si2 C35 106.17(7) . . ?
C31 Si2 C38 106.27(7) . . ?
C35 Si2 C38 112.03(8) . . ?
C31 Si2 C32 107.34(7) . . ?
C35 Si2 C32 113.07(8) . . ?
C38 Si2 C32 111.45(8) . . ?
C1 N1 C4 107.35(11) . . ?
C1 N1 B1 126.76(12) . . ?
C4 N1 B1 125.73(11) . . ?
C9 N2 C6 107.53(12) . . ?
C9 N2 B1 126.58(12) . . ?
C6 N2 B1 125.83(12) . . ?
N1 C1 C10 121.88(13) . . ?
N1 C1 C2 109.58(12) . . ?
C10 C1 C2 128.48(13) . . ?
C3 C2 C1 106.98(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.42(13) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 121.32(12) . . ?
N1 C4 C3 108.66(12) . . ?
C5 C4 C3 129.87(13) . . ?
C6 C5 C4 119.97(13) . . ?
C6 C5 C21 120.11(12) . . ?
C4 C5 C21 119.87(12) . . ?
N2 C6 C5 121.42(13) . . ?
N2 C6 C7 108.43(12) . . ?
C5 C6 C7 130.12(13) . . ?
C8 C7 C6 107.32(13) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.31(13) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C30 122.10(13) . . ?
N2 C9 C8 109.40(13) . . ?
C30 C9 C8 128.51(14) . . ?
C11 C10 C1 177.36(16) . . ?
C10 C11 Si1 175.32(14) . . ?
C13 C12 C14 110.91(16) . . ?
C13 C12 Si1 112.31(13) . . ?
C14 C12 Si1 112.07(12) . . ?
C13 C12 H12 107.1 . . ?
C14 C12 H12 107.1 . . ?
Si1 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.07(15) . . ?
C16 C15 Si1 110.99(12) . . ?
C17 C15 Si1 111.89(12) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
Si1 C15 H15 107.9 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 110.50(15) . . ?
C19 C18 Si1 113.83(12) . . ?
C20 C18 Si1 112.73(12) . . ?
C19 C18 H18 106.4 . . ?
C20 C18 H18 106.4 . . ?
Si1 C18 H18 106.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.65(13) . . ?
C22 C21 C5 119.52(13) . . ?
C26 C21 C5 119.82(13) . . ?
C23 C22 C21 118.95(13) . . ?
C23 C22 C27 120.08(14) . . ?
C21 C22 C27 120.96(13) . . ?
C22 C23 C24 121.81(14) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.11(14) . . ?
C25 C24 C28 121.03(14) . . ?
C23 C24 C28 120.85(14) . . ?
C24 C25 C26 122.17(14) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.27(13) . . ?
C25 C26 C29 119.94(13) . . ?
C21 C26 C29 121.77(13) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C9 178.28(16) . . ?
C30 C31 Si2 175.17(14) . . ?
C33 C32 C34 110.53(17) . . ?
C33 C32 Si2 113.91(13) . . ?
C34 C32 Si2 113.74(12) . . ?
C33 C32 H32 106.0 . . ?
C34 C32 H32 106.0 . . ?
Si2 C32 H32 106.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 110.09(15) . . ?
C37 C35 Si2 112.10(12) . . ?
C36 C35 Si2 111.51(12) . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
Si2 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 110.72(15) . . ?
C39 C38 Si2 112.93(13) . . ?
C40 C38 Si2 112.05(12) . . ?
C39 C38 H38 106.9 . . ?
C40 C38 H38 106.9 . . ?
Si2 C38 H38 106.9 . . ?
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 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 B1 F2 111.56(12) . . ?
F1 B1 N1 110.57(12) . . ?
F2 B1 N1 109.77(12) . . ?
F1 B1 N2 110.06(12) . . ?
F2 B1 N2 110.09(12) . . ?
N1 B1 N2 104.56(11) . . ?
 
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
C4 N1 C1 C10 -176.88(13) . . . . ?
B1 N1 C1 C10 7.4(2) . . . . ?
C4 N1 C1 C2 0.52(16) . . . . ?
B1 N1 C1 C2 -175.23(13) . . . . ?
N1 C1 C2 C3 -0.27(17) . . . . ?
C10 C1 C2 C3 176.90(15) . . . . ?
C1 C2 C3 C4 -0.08(17) . . . . ?
C1 N1 C4 C5 175.37(13) . . . . ?
B1 N1 C4 C5 -8.8(2) . . . . ?
C1 N1 C4 C3 -0.57(16) . . . . ?
B1 N1 C4 C3 175.23(13) . . . . ?
C2 C3 C4 N1 0.40(17) . . . . ?
C2 C3 C4 C5 -175.07(15) . . . . ?
N1 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C5 C6 174.99(15) . . . . ?
N1 C4 C5 C21 -177.42(13) . . . . ?
C3 C4 C5 C21 -2.4(2) . . . . ?
C9 N2 C6 C5 -179.07(13) . . . . ?
B1 N2 C6 C5 3.6(2) . . . . ?
C9 N2 C6 C7 -0.85(16) . . . . ?
B1 N2 C6 C7 -178.23(13) . . . . ?
C4 C5 C6 N2 2.5(2) . . . . ?
C21 C5 C6 N2 179.95(13) . . . . ?
C4 C5 C6 C7 -175.26(15) . . . . ?
C21 C5 C6 C7 2.2(2) . . . . ?
N2 C6 C7 C8 0.26(18) . . . . ?
C5 C6 C7 C8 178.26(15) . . . . ?
C6 C7 C8 C9 0.41(18) . . . . ?
C6 N2 C9 C30 -178.82(14) . . . . ?
B1 N2 C9 C30 -1.5(2) . . . . ?
C6 N2 C9 C8 1.11(17) . . . . ?
B1 N2 C9 C8 178.47(13) . . . . ?
C7 C8 C9 N2 -0.96(18) . . . . ?
C7 C8 C9 C30 178.97(16) . . . . ?
C11 Si1 C12 C13 -60.29(15) . . . . ?
C15 Si1 C12 C13 -174.30(14) . . . . ?
C18 Si1 C12 C13 57.32(16) . . . . ?
C11 Si1 C12 C14 174.07(13) . . . . ?
C15 Si1 C12 C14 60.06(15) . . . . ?
C18 Si1 C12 C14 -68.32(15) . . . . ?
C11 Si1 C15 C16 -59.90(14) . . . . ?
C18 Si1 C15 C16 -178.98(12) . . . . ?
C12 Si1 C15 C16 54.45(14) . . . . ?
C11 Si1 C15 C17 63.49(13) . . . . ?
C18 Si1 C15 C17 -55.60(14) . . . . ?
C12 Si1 C15 C17 177.84(12) . . . . ?
C11 Si1 C18 C19 -25.83(15) . . . . ?
C15 Si1 C18 C19 91.68(14) . . . . ?
C12 Si1 C18 C19 -142.06(13) . . . . ?
C11 Si1 C18 C20 -152.70(13) . . . . ?
C15 Si1 C18 C20 -35.19(15) . . . . ?
C12 Si1 C18 C20 91.06(14) . . . . ?
C6 C5 C21 C22 -82.13(18) . . . . ?
C4 C5 C21 C22 95.30(17) . . . . ?
C6 C5 C21 C26 98.12(17) . . . . ?
C4 C5 C21 C26 -84.45(17) . . . . ?
C26 C21 C22 C23 -1.4(2) . . . . ?
C5 C21 C22 C23 178.85(13) . . . . ?
C26 C21 C22 C27 178.63(14) . . . . ?
C5 C21 C22 C27 -1.1(2) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C27 C22 C23 C24 179.80(15) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C22 C23 C24 C28 -176.88(14) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C28 C24 C25 C26 176.97(14) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C24 C25 C26 C29 -178.68(14) . . . . ?
C22 C21 C26 C25 1.5(2) . . . . ?
C5 C21 C26 C25 -178.77(12) . . . . ?
C22 C21 C26 C29 -179.87(13) . . . . ?
C5 C21 C26 C29 -0.1(2) . . . . ?
C31 Si2 C32 C33 -26.6(2) . . . . ?
C35 Si2 C32 C33 90.17(19) . . . . ?
C38 Si2 C32 C33 -142.57(18) . . . . ?
C31 Si2 C32 C34 -154.48(14) . . . . ?
C35 Si2 C32 C34 -37.72(17) . . . . ?
C38 Si2 C32 C34 89.54(16) . . . . ?
C31 Si2 C35 C37 -73.53(14) . . . . ?
C38 Si2 C35 C37 42.07(15) . . . . ?
C32 Si2 C35 C37 169.03(12) . . . . ?
C31 Si2 C35 C36 50.43(14) . . . . ?
C38 Si2 C35 C36 166.03(12) . . . . ?
C32 Si2 C35 C36 -67.02(14) . . . . ?
C31 Si2 C38 C39 174.21(12) . . . . ?
C35 Si2 C38 C39 58.67(15) . . . . ?
C32 Si2 C38 C39 -69.16(14) . . . . ?
C31 Si2 C38 C40 -59.93(15) . . . . ?
C35 Si2 C38 C40 -175.47(13) . . . . ?
C32 Si2 C38 C40 56.70(15) . . . . ?
C1 N1 B1 F1 -54.09(18) . . . . ?
C4 N1 B1 F1 130.92(14) . . . . ?
C1 N1 B1 F2 69.42(18) . . . . ?
C4 N1 B1 F2 -105.57(15) . . . . ?
C1 N1 B1 N2 -172.51(13) . . . . ?
C4 N1 B1 N2 12.50(18) . . . . ?
C9 N2 B1 F1 54.45(19) . . . . ?
C6 N2 B1 F1 -128.66(14) . . . . ?
C9 N2 B1 F2 -68.93(18) . . . . ?
C6 N2 B1 F2 107.96(15) . . . . ?
C9 N2 B1 N1 173.22(13) . . . . ?
C6 N2 B1 N1 -9.89(18) . . . . ?
 
_refine_diff_density_max    0.565
_refine_diff_density_min   -0.391
_refine_diff_density_rms    0.053



