# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2394494'
loop_
_audit_author_name
_audit_author_address
'Andreas Hafner'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-02-02
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C16 H34 B N3 O2 Si2'
_chemical_formula_sum            'C16 H34 B N3 O2 Si2'
_chemical_formula_weight         367.45
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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'


_cell_length_a                   6.2636(2)
_cell_length_b                   9.1707(3)
_cell_length_c                   18.6096(6)
_cell_angle_alpha                91.745(3)
_cell_angle_beta                 91.755(2)
_cell_angle_gamma                94.665(3)
_cell_volume                     1064.34(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5759
_cell_measurement_theta_min      4.7340
_cell_measurement_theta_max      73.9490

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0615
-1 1 -1 0.0653
1 -1 1 0.0537
1 1 0 0.0741
-1 -1 0 0.0702
0 1 0 0.0484
1 1 1 0.0674
-1 -1 -1 0.0707
1 0 1 0.0569
1 -1 0 0.0587
0 1 1 0.0376
0 -1 -1 0.0441
1 -1 -1 0.0675
-1 1 1 0.0713
0 0 1 0.0200
0 0 -1 0.0409
1 0 -1 0.0646
-1 0 0 0.0699
0 -1 1 0.0265
0 1 -1 0.0598

_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.910
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     17.00  54.00   0.50    0.18    --   58.73-105.00-160.00   74
  2  ω    -40.00 -15.00   0.50    0.18    --  -60.32 105.00 -60.00   50
  3  ω    -73.00 -47.00   0.50    0.18    --  -69.87 105.00 -60.00   52
  4  ω     32.00  57.00   0.50    0.18    --   71.45-105.00-160.00   50
  5  ω    -72.00 -31.00   0.50    0.18    --  -76.34 105.00 -60.00   82
  6  ω     44.00  90.00   0.50    0.18    --   76.37-105.00-160.00   92
  7  ω     62.00  87.00   0.50    0.18    --   84.32-105.00-160.00   50
  8  ω     39.00  64.00   0.50    0.18    --   58.73 -95.00   0.00   50
  9  ω     23.00  60.00   0.50    0.18    --   58.73-126.00 120.00   74
 10  ω     16.00  53.00   0.50    0.18    --   58.73 -95.00-120.00   74
 11  ω     20.00  47.00   0.50    0.18    --   58.73 -95.00  90.00   54
 12  ω     16.00  56.00   0.50    0.18    --   58.73 -95.00  30.00   80
 13  ω   -114.00 -87.00   0.50    0.18    --  -69.87 -15.00 150.00   54
 14  ω   -100.00 -50.00   0.50    0.18    --  -69.87 -15.00  60.00  100
 15  ω    -69.00 -34.00   0.50    0.18    --  -69.87 -15.00 150.00   70
 16  ω     24.00  57.00   0.50    0.18    --   71.45-126.00 -30.00   66
 17  ω     30.00  56.00   0.50    0.18    --   71.45 -95.00 120.00   52
 18  ω    -69.00 -35.00   0.50    0.18    --  -76.34 112.00-180.00   68
 19  ω   -125.00 -45.00   0.50    0.18    --  -76.34 -15.00  90.00  160
 20  ω   -126.00 -41.00   0.50    0.18    --  -76.34 -15.00   0.00  170
 21  ω    -78.00 -50.00   0.50    0.18    --  -76.34 112.00 120.00   56
 22  ω     35.00  63.00   0.50    0.18    --   76.37 -95.00 -90.00   56
 23  ω     32.00  63.00   0.50    0.18    --   76.37-112.00 -30.00   62
 24  ω     34.00  59.00   0.50    0.18    --   76.37 -95.00  30.00   50
 25  ω     35.00  60.00   0.50    0.18    --   76.37 -95.00-150.00   50
 26  ω     37.00  62.00   0.50    0.18    --   76.37 -95.00  60.00   50
 27  ω     37.00  62.00   0.50    0.18    --   76.37 -95.00 120.00   50
 28  ω    -97.00 -52.00   0.50    0.18    --  -79.50 117.00  21.58   90
 29  ω    -97.00 -71.00   0.50    0.18    --  -79.50 115.00  88.70   52
 30  ω    -67.00 -42.00   0.50    0.18    --  -79.50 115.00  88.70   50
 31  ω     64.00  90.00   0.50    0.18    --   84.32 -95.00 -30.00   52
 32  ω     64.00  90.00   0.50    0.18    --   84.32 -95.00 -60.00   52
 33  ω     61.00  91.00   0.50    0.18    --   84.32 -95.00 -90.00   60
 34  ω     45.00  92.00   0.50    0.18    --   84.32 -95.00   0.00   94
 35  ω     60.00  91.00   0.50    0.18    --   84.32 -95.00-120.00   62
 36  ω     66.00  91.00   0.50    0.18    --   84.32 -95.00  90.00   50
 37  ω     51.00 133.00   0.50    0.18    --   84.32  15.00  30.00  164
 38  ω     48.00 133.00   0.50    0.18    --   84.32  15.00 -60.00  170
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0402196000
_diffrn_orient_matrix_UB_12      0.1602530000
_diffrn_orient_matrix_UB_13      0.0276218000
_diffrn_orient_matrix_UB_21      -0.0733005000
_diffrn_orient_matrix_UB_22      -0.0449440000
_diffrn_orient_matrix_UB_23      0.0750213000
_diffrn_orient_matrix_UB_31      0.2323213000
_diffrn_orient_matrix_UB_32      -0.0271661000
_diffrn_orient_matrix_UB_33      0.0218143000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            12195
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.757
_diffrn_reflns_theta_max         74.427
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4103
_reflns_number_gt                3225
_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       
;
 CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The atomic displacement parameters of atoms XXXX were restrained using DELU 
 keyword in ShelXL input ('rigid bond' restraint for the bonds in the 
 connectivity list). The atomic displacement parameters of atoms XXX were 
 restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint 
 for all bonds in the connectivity list). The displacement parameters of 
 atoms XXX and XXX of the residue YYY were restrained to the same value with 
 similarity restraint SIMU. The Uii displacement parameters of atoms XXX 
 and YYY were restrained with ISOR keyword to approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0736P)²+0.3252P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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         4103
_refine_ls_number_parameters     278
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.054
_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_
_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_1 B 0.2638(4) 0.7516(3) 0.24409(15) 0.0306(5) Uani 1 1 d . . . . .
N1_1 N 0.2683(3) 0.8061(2) 0.17266(10) 0.0312(4) Uani 1 1 d . . . . .
Si1_1 Si 0.33674(10) 0.99318(7) 0.16502(3) 0.03335(18) Uani 1 1 d . . . . .
C1_1 C 0.2425(4) 1.0937(3) 0.24491(14) 0.0423(6) Uani 1 1 d . . . . .
H1A_1 H 0.255850 1.199054 0.236703 0.063 Uiso 1 1 calc R U . . .
H1B_1 H 0.329877 1.073420 0.287462 0.063 Uiso 1 1 calc R U . . .
H1C_1 H 0.092094 1.061532 0.252602 0.063 Uiso 1 1 calc R U . . .
Si2_1 Si 0.19112(11) 0.67896(7) 0.10333(3) 0.03570(19) Uani 1 1 d . . . . .
C2_1 C 0.6316(4) 1.0324(3) 0.15837(16) 0.0479(7) Uani 1 1 d . . . . .
H2A_1 H 0.666455 1.138396 0.157322 0.072 Uiso 1 1 calc R U . . .
H2B_1 H 0.679117 0.985842 0.114202 0.072 Uiso 1 1 calc R U . . .
H2C_1 H 0.704587 0.993487 0.200095 0.072 Uiso 1 1 calc R U . . .
C4_1 C 0.3269(5) 0.7266(3) 0.01823(14) 0.0480(6) Uani 1 1 d . . . . .
H4A_1 H 0.327172 0.638701 -0.013029 0.072 Uiso 1 1 calc R U . . .
H4B_1 H 0.474851 0.765691 0.029462 0.072 Uiso 1 1 calc R U . . .
H4C_1 H 0.249926 0.800528 -0.006407 0.072 Uiso 1 1 calc R U . . .
C5_1 C 0.2722(5) 0.4963(3) 0.12906(15) 0.0532(7) Uani 1 1 d . . . . .
H5A_1 H 0.232457 0.424495 0.089871 0.080 Uiso 1 1 calc R U . . .
H5B_1 H 0.199124 0.466145 0.172679 0.080 Uiso 1 1 calc R U . . .
H5C_1 H 0.427604 0.502078 0.138188 0.080 Uiso 1 1 calc R U . . .
C6_1 C -0.1040(4) 0.6690(3) 0.08536(15) 0.0511(7) Uani 1 1 d . . . . .
H6A_1 H -0.146330 0.587516 0.051239 0.077 Uiso 1 1 calc R U . . .
H6B_1 H -0.142862 0.760832 0.064931 0.077 Uiso 1 1 calc R U . . .
H6C_1 H -0.178050 0.653380 0.130461 0.077 Uiso 1 1 calc R U . . .
C3_1 C 0.2044(4) 1.0632(3) 0.08341(14) 0.0450(6) Uani 1 1 d . . . . .
H3A_1 H 0.216408 1.170416 0.085933 0.068 Uiso 1 1 calc R U . . .
H3B_1 H 0.052690 1.026833 0.081011 0.068 Uiso 1 1 calc R U . . .
H3C_1 H 0.274367 1.029000 0.040371 0.068 Uiso 1 1 calc R U . . .
C1_2 C 0.3466(3) 0.7482(2) 0.31924(12) 0.0297(5) Uani 1 1 d . . . . .
N1_2 N 0.4863(3) 0.7831(2) 0.37648(10) 0.0326(4) Uani 1 1 d . . . . .
O1_2 O 0.7639(2) 0.87774(19) 0.49396(9) 0.0377(4) Uani 1 1 d . . . . .
C2_2 C 0.1723(3) 0.6541(2) 0.29887(12) 0.0303(5) Uani 1 1 d . . . . .
C3_2 C 0.6556(4) 0.9009(3) 0.36873(14) 0.0396(6) Uani 1 1 d . . . . .
H3A_2 H 0.597943 0.996966 0.377586 0.047 Uiso 1 1 calc R U . . .
H3AB_2 H 0.708809 0.898018 0.319201 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.8369(4) 0.8819(3) 0.42209(13) 0.0401(6) Uani 1 1 d . . . . .
H4A_2 H 0.902144 0.789762 0.410161 0.048 Uiso 1 1 calc R U . . .
H4AB_2 H 0.948556 0.963884 0.418497 0.048 Uiso 1 1 calc R U . . .
C5_2 C 0.6007(4) 0.7617(3) 0.50084(13) 0.0388(6) Uani 1 1 d . . . . .
H5A_2 H 0.551133 0.761922 0.550846 0.047 Uiso 1 1 calc R U . . .
H5AB_2 H 0.660623 0.666846 0.490765 0.047 Uiso 1 1 calc R U . . .
C6_2 C 0.4126(4) 0.7772(3) 0.44970(12) 0.0350(5) Uani 1 1 d . . . . .
H6A_2 H 0.304968 0.692889 0.453804 0.042 Uiso 1 1 calc R U . . .
H6AB_2 H 0.344067 0.867718 0.462205 0.042 Uiso 1 1 calc R U . . .
N1_3 N 0.0216(12) 0.5559(7) 0.3268(4) 0.0326(10) Uani 0.702(6) 1 d . U P A 1
O1_3 O -0.2442(11) 0.3015(8) 0.3588(5) 0.0397(10) Uani 0.702(6) 1 d . U P A 1
C1_3 C 0.1032(7) 0.4365(5) 0.3673(2) 0.0350(8) Uani 0.702(6) 1 d . U P A 1
H1A_3 H 0.201744 0.479359 0.406413 0.042 Uiso 0.702(6) 1 calc R U P A 1
H1B_3 H 0.187599 0.377887 0.334857 0.042 Uiso 0.702(6) 1 calc R U P A 1
C2_3 C -0.0623(11) 0.3381(7) 0.3991(4) 0.0450(12) Uani 0.702(6) 1 d . U P A 1
H2A_3 H 0.002447 0.246658 0.411119 0.054 Uiso 0.702(6) 1 calc R U P A 1
H2B_3 H -0.103151 0.384472 0.444812 0.054 Uiso 0.702(6) 1 calc R U P A 1
C3_3 C -0.3295(6) 0.4207(5) 0.3216(2) 0.0406(9) Uani 0.702(6) 1 d . U P A 1
H3A_3 H -0.386768 0.489333 0.356826 0.049 Uiso 0.702(6) 1 calc R U P A 1
H3AB_3 H -0.448530 0.382269 0.288302 0.049 Uiso 0.702(6) 1 calc R U P A 1
C4_3 C -0.1564(16) 0.5002(9) 0.2800(5) 0.0383(12) Uani 0.702(6) 1 d . U P A 1
H4A_3 H -0.105292 0.432514 0.243062 0.046 Uiso 0.702(6) 1 calc R U P A 1
H4AB_3 H -0.215983 0.582400 0.255094 0.046 Uiso 0.702(6) 1 calc R U P A 1
N1_13 N 0.047(3) 0.5292(18) 0.3203(11) 0.0335(15) Uani 0.298(6) 1 d . U P A 2
O1_13 O -0.275(3) 0.320(2) 0.3643(12) 0.0405(15) Uani 0.298(6) 1 d . U P A 2
C1_13 C 0.0581(16) 0.4714(12) 0.3902(6) 0.0354(14) Uani 0.298(6) 1 d . U P A 2
H1A_13 H 0.198817 0.430202 0.395559 0.042 Uiso 0.298(6) 1 calc R U P A 2
H1B_13 H 0.059927 0.555152 0.425148 0.042 Uiso 0.298(6) 1 calc R U P A 2
C2_13 C -0.088(3) 0.3713(16) 0.4108(8) 0.0353(15) Uani 0.298(6) 1 d . U P A 2
H2A_13 H -0.143441 0.408510 0.456410 0.042 Uiso 0.298(6) 1 calc R U P A 2
H2B_13 H -0.011746 0.283992 0.422543 0.042 Uiso 0.298(6) 1 calc R U P A 2
C3_13 C -0.2727(15) 0.3650(12) 0.2924(6) 0.0413(13) Uani 0.298(6) 1 d . U P A 2
H3A_13 H -0.421347 0.356676 0.272153 0.050 Uiso 0.298(6) 1 calc R U P A 2
H3AB_13 H -0.189227 0.298458 0.263714 0.050 Uiso 0.298(6) 1 calc R U P A 2
C4_13 C -0.177(4) 0.521(2) 0.2855(13) 0.0361(15) Uani 0.298(6) 1 d . U P A 2
H4A_13 H -0.169129 0.546341 0.234238 0.043 Uiso 0.298(6) 1 calc R U P A 2
H4AB_13 H -0.265235 0.590644 0.310256 0.043 Uiso 0.298(6) 1 calc R U P A 2


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_1 N1_1 1.435(3) . ?
B1_1 C2_2 1.475(3) . ?
B1_1 C1_2 1.479(3) . ?
N1_1 Si2_1 1.7427(19) . ?
N1_1 Si1_1 1.7450(19) . ?
Si1_1 C2_1 1.861(3) . ?
Si1_1 C1_1 1.862(3) . ?
Si1_1 C3_1 1.864(3) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
Si2_1 C5_1 1.862(3) . ?
Si2_1 C6_1 1.863(3) . ?
Si2_1 C4_1 1.867(3) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 N1_2 1.371(3) . ?
C1_2 C2_2 1.372(3) . ?
N1_2 C6_2 1.453(3) . ?
N1_2 C3_2 1.465(3) . ?
O1_2 C5_2 1.426(3) . ?
O1_2 C4_2 1.427(3) . ?
C2_2 N1_3 1.375(8) . ?
C2_2 N1_13 1.411(19) . ?
C3_2 C4_2 1.510(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C6_2 1.510(3) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
N1_3 C4_3 1.443(15) . ?
N1_3 C1_3 1.465(9) . ?
O1_3 C2_3 1.357(9) . ?
O1_3 C3_3 1.441(10) . ?
C1_3 C2_3 1.468(7) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.505(11) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
N1_13 C1_13 1.42(2) . ?
N1_13 C4_13 1.52(4) . ?
O1_13 C3_13 1.41(3) . ?
O1_13 C2_13 1.47(2) . ?
C1_13 C2_13 1.314(18) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.52(3) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3AB_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4AB_13 0.9900 . ?

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
N1_1 B1_1 C2_2 152.1(2) . . ?
N1_1 B1_1 C1_2 152.6(2) . . ?
C2_2 B1_1 C1_2 55.36(15) . . ?
B1_1 N1_1 Si2_1 115.94(15) . . ?
B1_1 N1_1 Si1_1 116.76(15) . . ?
Si2_1 N1_1 Si1_1 127.21(11) . . ?
N1_1 Si1_1 C2_1 111.18(11) . . ?
N1_1 Si1_1 C1_1 109.24(11) . . ?
C2_1 Si1_1 C1_1 109.61(12) . . ?
N1_1 Si1_1 C3_1 110.76(10) . . ?
C2_1 Si1_1 C3_1 108.20(13) . . ?
C1_1 Si1_1 C3_1 107.78(12) . . ?
Si1_1 C1_1 H1A_1 109.5 . . ?
Si1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
Si1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_1 Si2_1 C5_1 108.91(11) . . ?
N1_1 Si2_1 C6_1 110.91(12) . . ?
C5_1 Si2_1 C6_1 109.84(14) . . ?
N1_1 Si2_1 C4_1 111.47(11) . . ?
C5_1 Si2_1 C4_1 107.34(13) . . ?
C6_1 Si2_1 C4_1 108.28(13) . . ?
Si1_1 C2_1 H2A_1 109.5 . . ?
Si1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
Si1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
Si2_1 C4_1 H4A_1 109.5 . . ?
Si2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
Si2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
Si2_1 C5_1 H5A_1 109.5 . . ?
Si2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
Si2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
Si2_1 C6_1 H6A_1 109.5 . . ?
Si2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
Si2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
Si1_1 C3_1 H3A_1 109.5 . . ?
Si1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
Si1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
N1_2 C1_2 C2_2 141.3(2) . . ?
N1_2 C1_2 B1_1 156.3(2) . . ?
C2_2 C1_2 B1_1 62.17(16) . . ?
C1_2 N1_2 C6_2 120.57(18) . . ?
C1_2 N1_2 C3_2 118.27(19) . . ?
C6_2 N1_2 C3_2 111.81(19) . . ?
C5_2 O1_2 C4_2 110.80(18) . . ?
C1_2 C2_2 N1_3 141.4(4) . . ?
C1_2 C2_2 N1_13 142.8(9) . . ?
C1_2 C2_2 B1_1 62.47(16) . . ?
N1_3 C2_2 B1_1 155.5(4) . . ?
N1_13 C2_2 B1_1 152.7(9) . . ?
N1_2 C3_2 C4_2 109.2(2) . . ?
N1_2 C3_2 H3A_2 109.8 . . ?
C4_2 C3_2 H3A_2 109.8 . . ?
N1_2 C3_2 H3AB_2 109.8 . . ?
C4_2 C3_2 H3AB_2 109.8 . . ?
H3A_2 C3_2 H3AB_2 108.3 . . ?
O1_2 C4_2 C3_2 111.5(2) . . ?
O1_2 C4_2 H4A_2 109.3 . . ?
C3_2 C4_2 H4A_2 109.3 . . ?
O1_2 C4_2 H4AB_2 109.3 . . ?
C3_2 C4_2 H4AB_2 109.3 . . ?
H4A_2 C4_2 H4AB_2 108.0 . . ?
O1_2 C5_2 C6_2 111.4(2) . . ?
O1_2 C5_2 H5A_2 109.4 . . ?
C6_2 C5_2 H5A_2 109.4 . . ?
O1_2 C5_2 H5AB_2 109.4 . . ?
C6_2 C5_2 H5AB_2 109.4 . . ?
H5A_2 C5_2 H5AB_2 108.0 . . ?
N1_2 C6_2 C5_2 109.49(19) . . ?
N1_2 C6_2 H6A_2 109.8 . . ?
C5_2 C6_2 H6A_2 109.8 . . ?
N1_2 C6_2 H6AB_2 109.8 . . ?
C5_2 C6_2 H6AB_2 109.8 . . ?
H6A_2 C6_2 H6AB_2 108.2 . . ?
C2_2 N1_3 C4_3 117.5(8) . . ?
C2_2 N1_3 C1_3 116.6(6) . . ?
C4_3 N1_3 C1_3 110.0(7) . . ?
C2_3 O1_3 C3_3 115.0(6) . . ?
N1_3 C1_3 C2_3 114.9(5) . . ?
N1_3 C1_3 H1A_3 108.6 . . ?
C2_3 C1_3 H1A_3 108.6 . . ?
N1_3 C1_3 H1B_3 108.6 . . ?
C2_3 C1_3 H1B_3 108.6 . . ?
H1A_3 C1_3 H1B_3 107.5 . . ?
O1_3 C2_3 C1_3 117.3(5) . . ?
O1_3 C2_3 H2A_3 108.0 . . ?
C1_3 C2_3 H2A_3 108.0 . . ?
O1_3 C2_3 H2B_3 108.0 . . ?
C1_3 C2_3 H2B_3 108.0 . . ?
H2A_3 C2_3 H2B_3 107.2 . . ?
O1_3 C3_3 C4_3 109.9(5) . . ?
O1_3 C3_3 H3A_3 109.7 . . ?
C4_3 C3_3 H3A_3 109.7 . . ?
O1_3 C3_3 H3AB_3 109.7 . . ?
C4_3 C3_3 H3AB_3 109.7 . . ?
H3A_3 C3_3 H3AB_3 108.2 . . ?
N1_3 C4_3 C3_3 111.2(8) . . ?
N1_3 C4_3 H4A_3 109.4 . . ?
C3_3 C4_3 H4A_3 109.4 . . ?
N1_3 C4_3 H4AB_3 109.4 . . ?
C3_3 C4_3 H4AB_3 109.4 . . ?
H4A_3 C4_3 H4AB_3 108.0 . . ?
C2_2 N1_13 C1_13 124.1(16) . . ?
C2_2 N1_13 C4_13 111.1(17) . . ?
C1_13 N1_13 C4_13 115.0(19) . . ?
C3_13 O1_13 C2_13 116.5(14) . . ?
C2_13 C1_13 N1_13 121.0(13) . . ?
C2_13 C1_13 H1A_13 107.1 . . ?
N1_13 C1_13 H1A_13 107.1 . . ?
C2_13 C1_13 H1B_13 107.1 . . ?
N1_13 C1_13 H1B_13 107.1 . . ?
H1A_13 C1_13 H1B_13 106.8 . . ?
C1_13 C2_13 O1_13 121.9(13) . . ?
C1_13 C2_13 H2A_13 106.9 . . ?
O1_13 C2_13 H2A_13 106.9 . . ?
C1_13 C2_13 H2B_13 106.9 . . ?
O1_13 C2_13 H2B_13 106.9 . . ?
H2A_13 C2_13 H2B_13 106.7 . . ?
O1_13 C3_13 C4_13 113.0(15) . . ?
O1_13 C3_13 H3A_13 109.0 . . ?
C4_13 C3_13 H3A_13 109.0 . . ?
O1_13 C3_13 H3AB_13 109.0 . . ?
C4_13 C3_13 H3AB_13 109.0 . . ?
H3A_13 C3_13 H3AB_13 107.8 . . ?
N1_13 C4_13 C3_13 106.7(17) . . ?
N1_13 C4_13 H4A_13 110.4 . . ?
C3_13 C4_13 H4A_13 110.4 . . ?
N1_13 C4_13 H4AB_13 110.4 . . ?
C3_13 C4_13 H4AB_13 110.4 . . ?
H4A_13 C4_13 H4AB_13 108.6 . . ?

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
C2_2 B1_1 N1_1 Si2_1 -33.7(5) . . . . ?
C1_2 B1_1 N1_1 Si2_1 145.6(4) . . . . ?
C2_2 B1_1 N1_1 Si1_1 143.2(4) . . . . ?
C1_2 B1_1 N1_1 Si1_1 -37.5(5) . . . . ?
B1_1 N1_1 Si1_1 C2_1 89.41(19) . . . . ?
Si2_1 N1_1 Si1_1 C2_1 -94.12(16) . . . . ?
B1_1 N1_1 Si1_1 C1_1 -31.69(19) . . . . ?
Si2_1 N1_1 Si1_1 C1_1 144.78(14) . . . . ?
B1_1 N1_1 Si1_1 C3_1 -150.26(18) . . . . ?
Si2_1 N1_1 Si1_1 C3_1 26.22(18) . . . . ?
B1_1 N1_1 Si2_1 C5_1 -32.7(2) . . . . ?
Si1_1 N1_1 Si2_1 C5_1 150.76(15) . . . . ?
B1_1 N1_1 Si2_1 C6_1 88.26(19) . . . . ?
Si1_1 N1_1 Si2_1 C6_1 -88.24(16) . . . . ?
B1_1 N1_1 Si2_1 C4_1 -151.00(18) . . . . ?
Si1_1 N1_1 Si2_1 C4_1 32.50(18) . . . . ?
N1_1 B1_1 C1_2 N1_2 -7.0(9) . . . . ?
C2_2 B1_1 C1_2 N1_2 172.6(6) . . . . ?
N1_1 B1_1 C1_2 C2_2 -179.6(5) . . . . ?
C2_2 C1_2 N1_2 C6_2 -36.4(4) . . . . ?
B1_1 C1_2 N1_2 C6_2 154.1(5) . . . . ?
C2_2 C1_2 N1_2 C3_2 179.8(3) . . . . ?
B1_1 C1_2 N1_2 C3_2 10.2(6) . . . . ?
N1_2 C1_2 C2_2 N1_3 12.3(7) . . . . ?
B1_1 C1_2 C2_2 N1_3 -172.5(5) . . . . ?
N1_2 C1_2 C2_2 N1_13 -9.3(12) . . . . ?
B1_1 C1_2 C2_2 N1_13 165.9(12) . . . . ?
N1_2 C1_2 C2_2 B1_1 -175.3(4) . . . . ?
N1_1 B1_1 C2_2 C1_2 179.6(5) . . . . ?
N1_1 B1_1 C2_2 N1_3 -11.7(10) . . . . ?
C1_2 B1_1 C2_2 N1_3 168.6(8) . . . . ?
N1_1 B1_1 C2_2 N1_13 18.3(17) . . . . ?
C1_2 B1_1 C2_2 N1_13 -161.3(15) . . . . ?
C1_2 N1_2 C3_2 C4_2 -157.3(2) . . . . ?
C6_2 N1_2 C3_2 C4_2 55.8(3) . . . . ?
C5_2 O1_2 C4_2 C3_2 58.3(3) . . . . ?
N1_2 C3_2 C4_2 O1_2 -56.4(3) . . . . ?
C4_2 O1_2 C5_2 C6_2 -58.2(3) . . . . ?
C1_2 N1_2 C6_2 C5_2 158.1(2) . . . . ?
C3_2 N1_2 C6_2 C5_2 -56.0(3) . . . . ?
O1_2 C5_2 C6_2 N1_2 56.6(3) . . . . ?
C1_2 C2_2 N1_3 C4_3 170.1(5) . . . . ?
B1_1 C2_2 N1_3 C4_3 6.3(12) . . . . ?
C1_2 C2_2 N1_3 C1_3 -56.3(8) . . . . ?
B1_1 C2_2 N1_3 C1_3 140.0(6) . . . . ?
C2_2 N1_3 C1_3 C2_3 177.3(5) . . . . ?
C4_3 N1_3 C1_3 C2_3 -45.8(8) . . . . ?
C3_3 O1_3 C2_3 C1_3 -42.9(7) . . . . ?
N1_3 C1_3 C2_3 O1_3 40.0(7) . . . . ?
C2_3 O1_3 C3_3 C4_3 51.1(8) . . . . ?
C2_2 N1_3 C4_3 C3_3 -167.9(4) . . . . ?
C1_3 N1_3 C4_3 C3_3 55.6(9) . . . . ?
O1_3 C3_3 C4_3 N1_3 -58.5(9) . . . . ?
C1_2 C2_2 N1_13 C1_13 13(2) . . . . ?
B1_1 C2_2 N1_13 C1_13 164.5(8) . . . . ?
C1_2 C2_2 N1_13 C4_13 156.5(11) . . . . ?
B1_1 C2_2 N1_13 C4_13 -52(2) . . . . ?
C2_2 N1_13 C1_13 C2_13 168.0(12) . . . . ?
C4_13 N1_13 C1_13 C2_13 25(2) . . . . ?
N1_13 C1_13 C2_13 O1_13 -3.3(19) . . . . ?
C3_13 O1_13 C2_13 C1_13 10.0(19) . . . . ?
C2_13 O1_13 C3_13 C4_13 -37.9(19) . . . . ?
C2_2 N1_13 C4_13 C3_13 162.8(11) . . . . ?
C1_13 N1_13 C4_13 C3_13 -50(2) . . . . ?
O1_13 C3_13 C4_13 N1_13 56(2) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2394532'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5d (K.Radacki, 2005-23)'
_audit_creation_date             2024-08-19
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C21 H38 B N3'
_chemical_formula_sum            'C21 H38 B N3'
_chemical_formula_weight         343.35
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   12.2086(3)
_cell_length_b                   11.1581(2)
_cell_length_c                   16.0725(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.649(2)
_cell_angle_gamma                90
_cell_volume                     2108.31(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14225
_cell_measurement_theta_min      4.0560
_cell_measurement_theta_max      72.3000

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0285
-1 0 1 0.0209
-1 -2 -1 0.0406
1 2 1 0.0692
2 0 -1 0.0265
-2 0 1 0.0356
2 -1 1 0.0470
-2 1 -2 0.0416
1 0 -2 0.0310
1 2 -2 0.0521
-1 -2 2 0.0493

_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.977
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     57.00 123.00   0.50    0.14    --   76.88  15.00-120.00  132
  2  ω     62.00 105.00   0.50    0.14    --   76.88  15.00 -60.00   86
  3  ω     44.00 107.00   0.50    0.14    --   76.88  15.00   0.00  126
  4  ω     51.00  97.00   0.50    0.14    --   80.80-121.00 173.92   92
  5  ω     49.00  99.00   0.50    0.14    --   80.80-122.00 125.64  100
  6  ω     48.00  91.00   0.50    0.14    --   80.80-105.00  38.28   86
  7  ω     67.00  97.00   0.50    0.14    --   80.80-116.00 -84.83   60
  8  ω    -61.00 -35.00   0.50    0.14    --  -60.27 -15.00  30.00   52
  9  ω   -105.00 -38.00   0.50    0.14    --  -60.27 -15.00 -30.00  134
 10  ω   -103.00 -54.00   0.50    0.14    --  -69.75 -15.00 -90.00   98
 11  ω   -100.00 -48.00   0.50    0.14    --  -60.27 -15.00-150.00  104
 12  ω    -74.00 -48.00   0.50    0.14    --  -75.18 -15.00 -30.00   52
 13  ω   -121.00 -77.00   0.50    0.14    --  -75.18 -15.00 -30.00   88
 14  ω   -102.00 -74.00   0.50    0.14    --  -60.27 -15.00  30.00   56
 15  ω   -119.00 -44.00   0.50    0.14    --  -75.18 -15.00  60.00  150
 16  ω   -105.00 -50.00   0.50    0.14    --  -60.27 -15.00 120.00  110
 17  ω    -89.00 -43.00   0.50    0.14    --  -75.18 112.00 150.00   92
 18  ω    -61.00 -23.00   0.50    0.14    --  -60.27 126.00  90.00   76
 19  ω    -51.00 -26.00   0.50    0.14    --  -69.75 126.00  30.00   50
 20  ω    -66.00 -40.00   0.50    0.14    --  -78.50 122.00 -46.94   52
 21  ω    -56.00 -27.00   0.50    0.14    --  -69.75 126.00 -60.00   58
 22  ω    -67.00 -26.00   0.50    0.14    --  -69.75 126.00-180.00   82
 23  ω   -100.00 -46.00   0.50    0.14    --  -78.50 126.00-125.86  108
 24  ω    -97.00 -53.00   0.50    0.14    --  -78.50 118.00 -61.51   88
 25  ω    -91.00 -65.00   0.50    0.14    --  -69.75 126.00 -60.00   52
 26  ω    -74.00 -37.00   0.50    0.14    --  -75.18 112.00-150.00   74
 27  ω    -99.00 -40.00   0.50    0.14    --  -78.50 121.00  12.52  118
 28  ω    -67.00 -41.00   0.50    0.14    --  -75.18 112.00   0.00   52
 29  ω    -67.00 -34.00   0.50    0.14    --  -75.18 112.00 -90.00   66
 30  ω    -63.00 -36.00   0.50    0.14    --  -75.18 112.00  60.00   54
 31  ω    -96.00 -49.00   0.50    0.14    --  -78.50 116.00 130.06   94
 32  ω    -98.00 -41.00   0.50    0.14    --  -78.50 121.00 150.66  114
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0786276000
_diffrn_orient_matrix_UB_12      -0.0771121000
_diffrn_orient_matrix_UB_13      0.0710793000
_diffrn_orient_matrix_UB_21      -0.0725547000
_diffrn_orient_matrix_UB_22      -0.1113795000
_diffrn_orient_matrix_UB_23      -0.0346356000
_diffrn_orient_matrix_UB_31      0.0755815000
_diffrn_orient_matrix_UB_32      -0.0267475000
_diffrn_orient_matrix_UB_33      -0.0605404000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            23808
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.063
_diffrn_reflns_theta_max         73.285
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4080
_reflns_number_gt                3457
_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       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 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)+(0.0510P)²+0.6916P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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         4080
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.037
_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_
_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_1 B 0.29438(12) 0.71616(12) 0.50756(9) 0.0203(3) Uani 1 1 d . . . . .
C2_1 C 0.39696(10) 0.70578(11) 0.47572(8) 0.0202(3) Uani 1 1 d . . . . .
C3_1 C 0.30466(10) 0.63966(11) 0.43403(8) 0.0206(3) Uani 1 1 d . . . . .
N1_2 N 0.23225(9) 0.76719(9) 0.56257(6) 0.0202(2) Uani 1 1 d . . . . .
C2_2 C 0.28744(11) 0.77509(12) 0.65704(8) 0.0235(3) Uani 1 1 d . . . . .
C3_2 C 0.23153(12) 0.87303(12) 0.69867(9) 0.0277(3) Uani 1 1 d . . . . .
H3A_2 H 0.261948 0.868350 0.762245 0.033 Uiso 1 1 calc R U . . .
H3B_2 H 0.252190 0.952444 0.679961 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.10290(12) 0.86260(13) 0.67541(9) 0.0302(3) Uani 1 1 d . . . . .
H4A_2 H 0.080746 0.785712 0.696986 0.036 Uiso 1 1 calc R U . . .
H4B_2 H 0.070627 0.928833 0.702305 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.05787(11) 0.86852(12) 0.57803(9) 0.0268(3) Uani 1 1 d . . . . .
H5A_2 H 0.076737 0.947894 0.558080 0.032 Uiso 1 1 calc R U . . .
H5B_2 H -0.026047 0.861454 0.562312 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.10571(10) 0.77054(11) 0.53045(8) 0.0222(3) Uani 1 1 d . . . . .
C7_2 C 0.28343(13) 0.65408(13) 0.70244(9) 0.0331(3) Uani 1 1 d . . . . .
H7A_2 H 0.204311 0.634103 0.699531 0.050 Uiso 1 1 calc R U . . .
H7B_2 H 0.327581 0.659887 0.763052 0.050 Uiso 1 1 calc R U . . .
H7C_2 H 0.315832 0.591336 0.673608 0.050 Uiso 1 1 calc R U . . .
C8_2 C 0.41213(12) 0.80834(14) 0.67245(9) 0.0311(3) Uani 1 1 d . . . . .
H8A_2 H 0.452177 0.743430 0.651866 0.047 Uiso 1 1 calc R U . . .
H8B_2 H 0.446310 0.820818 0.734385 0.047 Uiso 1 1 calc R U . . .
H8C_2 H 0.418239 0.882211 0.641021 0.047 Uiso 1 1 calc R U . . .
C9_2 C 0.05030(11) 0.64894(12) 0.53797(9) 0.0284(3) Uani 1 1 d . . . . .
H9A_2 H -0.029301 0.650248 0.503581 0.043 Uiso 1 1 calc R U . . .
H9B_2 H 0.053707 0.633393 0.598633 0.043 Uiso 1 1 calc R U . . .
H9C_2 H 0.091125 0.585552 0.516511 0.043 Uiso 1 1 calc R U . . .
C10_2 C 0.07374(11) 0.80682(13) 0.43501(8) 0.0281(3) Uani 1 1 d . . . . .
H10A_2 H 0.096507 0.743284 0.401009 0.042 Uiso 1 1 calc R U . . .
H10B_2 H 0.112937 0.881397 0.428378 0.042 Uiso 1 1 calc R U . . .
H10C_2 H -0.008676 0.818976 0.414583 0.042 Uiso 1 1 calc R U . . .
N1_3 N 0.50422(9) 0.73169(9) 0.46798(7) 0.0232(2) Uani 1 1 d . . . . .
C2_3 C 0.56688(12) 0.82986(13) 0.51940(10) 0.0308(3) Uani 1 1 d . . . . .
H2A_3 H 0.605038 0.800843 0.578299 0.037 Uiso 1 1 calc R U . . .
H2B_3 H 0.513402 0.894443 0.524367 0.037 Uiso 1 1 calc R U . . .
C3_3 C 0.65447(12) 0.87854(14) 0.47767(10) 0.0358(3) Uani 1 1 d . . . . .
H3A_3 H 0.699304 0.941992 0.514759 0.043 Uiso 1 1 calc R U . . .
H3B_3 H 0.615619 0.914829 0.421217 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.73380(12) 0.77992(14) 0.46434(10) 0.0338(3) Uani 1 1 d . . . . .
H4A_3 H 0.781443 0.752442 0.521171 0.041 Uiso 1 1 calc R U . . .
H4B_3 H 0.784914 0.811988 0.431215 0.041 Uiso 1 1 calc R U . . .
C5_3 C 0.66724(13) 0.67451(15) 0.41597(10) 0.0371(4) Uani 1 1 d . . . . .
H5A_3 H 0.631367 0.698300 0.355396 0.045 Uiso 1 1 calc R U . . .
H5B_3 H 0.720199 0.607575 0.415232 0.045 Uiso 1 1 calc R U . . .
C6_3 C 0.57620(12) 0.63227(12) 0.45688(10) 0.0302(3) Uani 1 1 d . . . . .
H6A_3 H 0.528995 0.570251 0.419862 0.036 Uiso 1 1 calc R U . . .
H6B_3 H 0.612346 0.595775 0.513818 0.036 Uiso 1 1 calc R U . . .
N1_4 N 0.27479(9) 0.56169(9) 0.36479(7) 0.0222(2) Uani 1 1 d . . . . .
C2_4 C 0.16141(12) 0.50935(13) 0.34549(9) 0.0306(3) Uani 1 1 d . . . . .
H2A_4 H 0.104369 0.570283 0.317545 0.037 Uiso 1 1 calc R U . . .
H2B_4 H 0.144946 0.484248 0.399954 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.15198(14) 0.40182(13) 0.28614(9) 0.0357(3) Uani 1 1 d . . . . .
H3A_4 H 0.072669 0.372005 0.270066 0.043 Uiso 1 1 calc R U . . .
H3B_4 H 0.201775 0.336749 0.317008 0.043 Uiso 1 1 calc R U . . .
C4_4 C 0.18644(14) 0.43465(13) 0.20428(9) 0.0367(4) Uani 1 1 d . . . . .
H4A_4 H 0.186941 0.361689 0.169338 0.044 Uiso 1 1 calc R U . . .
H4B_4 H 0.130396 0.491425 0.169122 0.044 Uiso 1 1 calc R U . . .
C5_4 C 0.30355(14) 0.49138(15) 0.22794(10) 0.0395(4) Uani 1 1 d . . . . .
H5A_4 H 0.360850 0.430959 0.256362 0.047 Uiso 1 1 calc R U . . .
H5B_4 H 0.322184 0.518675 0.174755 0.047 Uiso 1 1 calc R U . . .
C6_4 C 0.30859(13) 0.59663(13) 0.28795(9) 0.0316(3) Uani 1 1 d . . . . .
H6A_4 H 0.387026 0.628879 0.305291 0.038 Uiso 1 1 calc R U . . .
H6B_4 H 0.257477 0.660812 0.257202 0.038 Uiso 1 1 calc R U . . .


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_1 N1_2 1.4294(18) . ?
B1_1 C2_1 1.4797(19) . ?
B1_1 C3_1 1.4904(18) . ?
C2_1 C3_1 1.3622(17) . ?
C2_1 N1_3 1.3791(16) . ?
C3_1 N1_4 1.3818(16) . ?
N1_2 C2_2 1.4884(15) . ?
N1_2 C6_2 1.4914(16) . ?
C2_2 C8_2 1.5208(18) . ?
C2_2 C3_2 1.5344(18) . ?
C2_2 C7_2 1.5418(18) . ?
C3_2 C4_2 1.5174(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.5140(19) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.5368(17) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 C10_2 1.5318(18) . ?
C6_2 C9_2 1.5354(18) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N1_3 C6_3 1.4557(16) . ?
N1_3 C2_3 1.4584(17) . ?
C2_3 C3_3 1.5083(19) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.519(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.519(2) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.511(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
N1_4 C2_4 1.4567(16) . ?
N1_4 C6_4 1.4569(17) . ?
C2_4 C3_4 1.5178(19) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.530(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.515(2) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 C6_4 1.510(2) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?

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
N1_2 B1_1 C2_1 152.25(13) . . ?
N1_2 B1_1 C3_1 152.99(12) . . ?
C2_1 B1_1 C3_1 54.60(8) . . ?
C3_1 C2_1 N1_3 138.48(12) . . ?
C3_1 C2_1 B1_1 63.10(9) . . ?
N1_3 C2_1 B1_1 158.08(12) . . ?
C2_1 C3_1 N1_4 137.79(12) . . ?
C2_1 C3_1 B1_1 62.30(9) . . ?
N1_4 C3_1 B1_1 159.86(12) . . ?
B1_1 N1_2 C2_2 119.00(10) . . ?
B1_1 N1_2 C6_2 117.96(10) . . ?
C2_2 N1_2 C6_2 119.55(9) . . ?
N1_2 C2_2 C8_2 109.78(10) . . ?
N1_2 C2_2 C3_2 110.78(10) . . ?
C8_2 C2_2 C3_2 107.38(11) . . ?
N1_2 C2_2 C7_2 111.56(10) . . ?
C8_2 C2_2 C7_2 107.15(11) . . ?
C3_2 C2_2 C7_2 110.04(11) . . ?
C4_2 C3_2 C2_2 112.99(11) . . ?
C4_2 C3_2 H3A_2 109.0 . . ?
C2_2 C3_2 H3A_2 109.0 . . ?
C4_2 C3_2 H3B_2 109.0 . . ?
C2_2 C3_2 H3B_2 109.0 . . ?
H3A_2 C3_2 H3B_2 107.8 . . ?
C5_2 C4_2 C3_2 108.32(11) . . ?
C5_2 C4_2 H4A_2 110.0 . . ?
C3_2 C4_2 H4A_2 110.0 . . ?
C5_2 C4_2 H4B_2 110.0 . . ?
C3_2 C4_2 H4B_2 110.0 . . ?
H4A_2 C4_2 H4B_2 108.4 . . ?
C4_2 C5_2 C6_2 113.74(11) . . ?
C4_2 C5_2 H5A_2 108.8 . . ?
C6_2 C5_2 H5A_2 108.8 . . ?
C4_2 C5_2 H5B_2 108.8 . . ?
C6_2 C5_2 H5B_2 108.8 . . ?
H5A_2 C5_2 H5B_2 107.7 . . ?
N1_2 C6_2 C10_2 108.27(10) . . ?
N1_2 C6_2 C9_2 112.82(10) . . ?
C10_2 C6_2 C9_2 108.28(11) . . ?
N1_2 C6_2 C5_2 110.05(10) . . ?
C10_2 C6_2 C5_2 106.37(11) . . ?
C9_2 C6_2 C5_2 110.78(10) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_2 C8_2 H8A_2 109.5 . . ?
C2_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 H10A_2 109.5 . . ?
C6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_1 N1_3 C6_3 118.07(11) . . ?
C2_1 N1_3 C2_3 118.17(10) . . ?
C6_3 N1_3 C2_3 113.58(11) . . ?
N1_3 C2_3 C3_3 110.18(12) . . ?
N1_3 C2_3 H2A_3 109.6 . . ?
C3_3 C2_3 H2A_3 109.6 . . ?
N1_3 C2_3 H2B_3 109.6 . . ?
C3_3 C2_3 H2B_3 109.6 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C2_3 C3_3 C4_3 110.94(12) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C4_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
C4_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
C3_3 C4_3 C5_3 111.09(12) . . ?
C3_3 C4_3 H4A_3 109.4 . . ?
C5_3 C4_3 H4A_3 109.4 . . ?
C3_3 C4_3 H4B_3 109.4 . . ?
C5_3 C4_3 H4B_3 109.4 . . ?
H4A_3 C4_3 H4B_3 108.0 . . ?
C6_3 C5_3 C4_3 111.93(12) . . ?
C6_3 C5_3 H5A_3 109.2 . . ?
C4_3 C5_3 H5A_3 109.2 . . ?
C6_3 C5_3 H5B_3 109.2 . . ?
C4_3 C5_3 H5B_3 109.2 . . ?
H5A_3 C5_3 H5B_3 107.9 . . ?
N1_3 C6_3 C5_3 110.78(12) . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 108.1 . . ?
C3_1 N1_4 C2_4 116.95(10) . . ?
C3_1 N1_4 C6_4 116.15(11) . . ?
C2_4 N1_4 C6_4 113.38(11) . . ?
N1_4 C2_4 C3_4 110.94(12) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
C3_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
C3_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
C2_4 C3_4 C4_4 111.06(12) . . ?
C2_4 C3_4 H3A_4 109.4 . . ?
C4_4 C3_4 H3A_4 109.4 . . ?
C2_4 C3_4 H3B_4 109.4 . . ?
C4_4 C3_4 H3B_4 109.4 . . ?
H3A_4 C3_4 H3B_4 108.0 . . ?
C5_4 C4_4 C3_4 110.11(12) . . ?
C5_4 C4_4 H4A_4 109.6 . . ?
C3_4 C4_4 H4A_4 109.6 . . ?
C5_4 C4_4 H4B_4 109.6 . . ?
C3_4 C4_4 H4B_4 109.6 . . ?
H4A_4 C4_4 H4B_4 108.2 . . ?
C6_4 C5_4 C4_4 110.99(13) . . ?
C6_4 C5_4 H5A_4 109.4 . . ?
C4_4 C5_4 H5A_4 109.4 . . ?
C6_4 C5_4 H5B_4 109.4 . . ?
C4_4 C5_4 H5B_4 109.4 . . ?
H5A_4 C5_4 H5B_4 108.0 . . ?
N1_4 C6_4 C5_4 111.17(12) . . ?
N1_4 C6_4 H6A_4 109.4 . . ?
C5_4 C6_4 H6A_4 109.4 . . ?
N1_4 C6_4 H6B_4 109.4 . . ?
C5_4 C6_4 H6B_4 109.4 . . ?
H6A_4 C6_4 H6B_4 108.0 . . ?

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
N1_2 B1_1 C2_1 C3_1 -175.3(3) . . . . ?
N1_2 B1_1 C2_1 N1_3 -4.2(5) . . . . ?
C3_1 B1_1 C2_1 N1_3 171.2(3) . . . . ?
N1_3 C2_1 C3_1 N1_4 3.3(3) . . . . ?
B1_1 C2_1 C3_1 N1_4 178.31(18) . . . . ?
N1_3 C2_1 C3_1 B1_1 -175.03(18) . . . . ?
N1_2 B1_1 C3_1 C2_1 175.2(3) . . . . ?
N1_2 B1_1 C3_1 N1_4 -1.5(5) . . . . ?
C2_1 B1_1 C3_1 N1_4 -176.7(4) . . . . ?
C2_1 B1_1 N1_2 C2_2 -49.6(3) . . . . ?
C3_1 B1_1 N1_2 C2_2 138.9(2) . . . . ?
C2_1 B1_1 N1_2 C6_2 151.6(2) . . . . ?
C3_1 B1_1 N1_2 C6_2 -20.0(3) . . . . ?
B1_1 N1_2 C2_2 C8_2 38.85(15) . . . . ?
C6_2 N1_2 C2_2 C8_2 -162.62(11) . . . . ?
B1_1 N1_2 C2_2 C3_2 157.27(11) . . . . ?
C6_2 N1_2 C2_2 C3_2 -44.20(15) . . . . ?
B1_1 N1_2 C2_2 C7_2 -79.78(14) . . . . ?
C6_2 N1_2 C2_2 C7_2 78.75(14) . . . . ?
N1_2 C2_2 C3_2 C4_2 50.45(15) . . . . ?
C8_2 C2_2 C3_2 C4_2 170.32(11) . . . . ?
C7_2 C2_2 C3_2 C4_2 -73.38(14) . . . . ?
C2_2 C3_2 C4_2 C5_2 -58.06(15) . . . . ?
C3_2 C4_2 C5_2 C6_2 58.32(15) . . . . ?
B1_1 N1_2 C6_2 C10_2 -41.64(15) . . . . ?
C2_2 N1_2 C6_2 C10_2 159.61(11) . . . . ?
B1_1 N1_2 C6_2 C9_2 78.19(14) . . . . ?
C2_2 N1_2 C6_2 C9_2 -80.56(13) . . . . ?
B1_1 N1_2 C6_2 C5_2 -157.52(11) . . . . ?
C2_2 N1_2 C6_2 C5_2 43.73(15) . . . . ?
C4_2 C5_2 C6_2 N1_2 -50.21(14) . . . . ?
C4_2 C5_2 C6_2 C10_2 -167.29(11) . . . . ?
C4_2 C5_2 C6_2 C9_2 75.25(14) . . . . ?
C3_1 C2_1 N1_3 C6_3 -49.6(2) . . . . ?
B1_1 C2_1 N1_3 C6_3 142.3(3) . . . . ?
C3_1 C2_1 N1_3 C2_3 167.25(15) . . . . ?
B1_1 C2_1 N1_3 C2_3 -0.8(4) . . . . ?
C2_1 N1_3 C2_3 C3_3 -156.20(12) . . . . ?
C6_3 N1_3 C2_3 C3_3 59.10(16) . . . . ?
N1_3 C2_3 C3_3 C4_3 -55.99(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 52.92(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -51.26(18) . . . . ?
C2_1 N1_3 C6_3 C5_3 158.09(12) . . . . ?
C2_3 N1_3 C6_3 C5_3 -57.18(16) . . . . ?
C4_3 C5_3 C6_3 N1_3 52.50(17) . . . . ?
C2_1 C3_1 N1_4 C2_4 178.68(14) . . . . ?
B1_1 C3_1 N1_4 C2_4 -5.7(4) . . . . ?
C2_1 C3_1 N1_4 C6_4 -43.1(2) . . . . ?
B1_1 C3_1 N1_4 C6_4 132.5(3) . . . . ?
C3_1 N1_4 C2_4 C3_4 -164.11(11) . . . . ?
C6_4 N1_4 C2_4 C3_4 56.57(15) . . . . ?
N1_4 C2_4 C3_4 C4_4 -54.41(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 53.77(17) . . . . ?
C3_4 C4_4 C5_4 C6_4 -54.20(17) . . . . ?
C3_1 N1_4 C6_4 C5_4 163.15(12) . . . . ?
C2_4 N1_4 C6_4 C5_4 -57.19(16) . . . . ?
C4_4 C5_4 C6_4 N1_4 55.57(17) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 2394534'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-03
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C21 H38 B N3'
_chemical_formula_sum            'C21 H38 B N3'
_chemical_formula_weight         343.35
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'


_cell_length_a                   18.5782(5)
_cell_length_b                   13.3262(4)
_cell_length_c                   8.4378(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2089.00(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8974
_cell_measurement_theta_min      4.0850
_cell_measurement_theta_max      69.9900

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0212
0 -1 0 0.0307
1 -2 2 0.0819
-1 2 -2 0.0615
-2 1 1 0.0311
2 -1 -1 0.0291
-2 1 0 0.0255
2 -1 0 0.0543
-2 -2 1 0.0521
2 2 -1 0.0164
-2 2 1 0.0279
-1 -1 0 0.0461

_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.977
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -65.00 -33.00   0.50    0.43    --  -69.75 126.00 150.00   64
  2  ω    -94.00 -53.00   0.50    0.43    --  -69.75 126.00  30.00   82
  3  ω    -63.00 -27.00   0.50    0.43    --  -69.75 126.00 -30.00   72
  4  ω    -99.00 -41.00   0.50    0.43    --  -78.50 121.00   0.78  116
  5  ω    -60.00 -35.00   0.50    0.43    --  -78.50 122.00  42.67   50
  6  ω    -97.00 -68.00   0.50    0.43    --  -78.50 120.00 146.19   58
  7  ω    -61.00 -36.00   0.50    0.43    --  -78.50 119.00 176.83   50
  8  ω    -97.00 -71.00   0.50    0.43    --  -78.50 119.00 176.83   52
  9  ω    -66.00 -31.00   0.50    0.43    --  -69.75 126.00 -90.00   70
 10  ω   -100.00 -74.00   0.50    0.43    --  -78.50 125.00-162.30   52
 11  ω    -93.00 -62.00   0.50    0.43    --  -69.75 126.00-120.00   62
 12  ω    -95.00 -43.00   0.50    0.43    --  -78.50 114.00-132.63  104
 13  ω    -96.00 -49.00   0.50    0.43    --  -78.50 116.00 -94.13   94
 14  ω    -88.00 -34.00   0.50    0.43    --  -75.18 112.00-180.00  108
 15  ω    -97.00 -42.00   0.50    0.43    --  -78.50 119.00 -70.62  110
 16  ω    -96.00 -55.00   0.50    0.43    --  -78.50 116.00  55.32   82
 17  ω    -62.00 -37.00   0.50    0.43    --  -75.18 112.00  90.00   50
 18  ω    -66.00 -40.00   0.50    0.43    --  -78.50 116.00 121.88   52
 19  ω    -62.00 -37.00   0.50    0.43    --  -75.18 112.00 150.00   50
 20  ω   -107.00 -31.00   0.50    0.43    --  -60.27 -15.00  30.00  152
 21  ω   -117.00 -56.00   0.50    0.43    --  -69.75 -15.00 120.00  122
 22  ω    -96.00 -36.00   0.50    0.43    --  -60.27 -15.00 120.00  120
 23  ω   -103.00 -37.00   0.50    0.43    --  -69.75 -15.00   0.00  132
 24  ω    -65.00 -32.00   0.50    0.43    --  -60.27 -15.00-120.00   66
 25  ω   -103.00 -71.00   0.50    0.43    --  -60.27 -15.00-120.00   64
 26  ω    -99.00 -73.00   0.50    0.43    --  -69.75 -15.00-150.00   52
 27  ω   -111.00 -64.00   0.50    0.43    --  -75.18 -15.00-180.00   94
 28  ω   -111.00 -82.00   0.50    0.43    --  -75.18 -15.00-120.00   58
 29  ω   -122.00 -47.00   0.50    0.43    --  -75.18 -15.00 -30.00  150
 30  ω   -120.00 -52.00   0.50    0.43    --  -75.18 -15.00  90.00  136
 31  ω     62.00 101.00   0.50    0.43    --   76.88  15.00  30.00   78
 32  ω     50.00  98.00   0.50    0.43    --   80.80-117.00 167.61   96
 33  ω     43.00  97.00   0.50    0.43    --   80.80-116.00  35.42  108
 34  ω     23.00  58.00   0.50    0.43    --   58.93-126.00 -30.00   70
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0162339000
_diffrn_orient_matrix_UB_12      0.1102265000
_diffrn_orient_matrix_UB_13      -0.0422106000
_diffrn_orient_matrix_UB_21      -0.0498080000
_diffrn_orient_matrix_UB_22      -0.0080002000
_diffrn_orient_matrix_UB_23      -0.1451567000
_diffrn_orient_matrix_UB_31      -0.0643273000
_diffrn_orient_matrix_UB_32      0.0340092000
_diffrn_orient_matrix_UB_33      0.1021659000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            24160
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.083
_diffrn_reflns_theta_max         73.263
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3968
_reflns_number_gt                3659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.908
_reflns_Friedel_fraction_full    0.971
_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       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 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)+(0.0434P)²+0.2225P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 1460 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3968
_refine_ls_number_parameters     230
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.033
_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_
_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_1 B 0.36468(12) 0.77860(16) 0.4718(3) 0.0196(5) Uani 1 1 d . . . . .
C2_1 C 0.41364(10) 0.68656(14) 0.4932(2) 0.0215(4) Uani 1 1 d . . . . .
C3_1 C 0.44445(10) 0.60758(14) 0.5102(2) 0.0204(4) Uani 1 1 d . . . . .
N1_2 N 0.39430(9) 0.86828(12) 0.4136(2) 0.0208(4) Uani 1 1 d . . . . .
C2_2 C 0.46844(11) 0.87746(15) 0.3558(3) 0.0232(4) Uani 1 1 d . . . . .
H2A_2 H 0.467720 0.889241 0.239919 0.028 Uiso 1 1 calc R U . . .
H2B_2 H 0.494313 0.813707 0.375332 0.028 Uiso 1 1 calc R U . . .
C3_2 C 0.50863(11) 0.96282(15) 0.4363(3) 0.0264(5) Uani 1 1 d . . . . .
H3A_2 H 0.556967 0.969748 0.388107 0.032 Uiso 1 1 calc R U . . .
H3B_2 H 0.515016 0.946922 0.550001 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.46798(11) 1.06160(15) 0.4199(3) 0.0262(5) Uani 1 1 d . . . . .
H4A_2 H 0.467681 1.082888 0.307531 0.031 Uiso 1 1 calc R U . . .
H4B_2 H 0.492434 1.114287 0.482729 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.39090(12) 1.04882(15) 0.4784(3) 0.0266(5) Uani 1 1 d . . . . .
H5A_2 H 0.363628 1.111465 0.459132 0.032 Uiso 1 1 calc R U . . .
H5B_2 H 0.391178 1.036034 0.594018 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.35391(11) 0.96173(14) 0.3936(3) 0.0247(4) Uani 1 1 d . . . . .
H6A_2 H 0.304721 0.953080 0.436595 0.030 Uiso 1 1 calc R U . . .
H6B_2 H 0.349718 0.977393 0.279262 0.030 Uiso 1 1 calc R U . . .
N1_3 N 0.28687(8) 0.77240(11) 0.50978(19) 0.0188(3) Uani 1 1 d . . . . .
C2_3 C 0.26803(11) 0.76209(15) 0.6801(2) 0.0229(4) Uani 1 1 d . . . . .
C3_3 C 0.18899(11) 0.79252(16) 0.7025(3) 0.0258(5) Uani 1 1 d . . . . .
H3A_3 H 0.174799 0.779827 0.813828 0.031 Uiso 1 1 calc R U . . .
H3B_3 H 0.184046 0.865382 0.682350 0.031 Uiso 1 1 calc R U . . .
C4_3 C 0.13830(11) 0.73563(16) 0.5929(3) 0.0285(5) Uani 1 1 d . . . . .
H4A_3 H 0.088342 0.759551 0.608407 0.034 Uiso 1 1 calc R U . . .
H4B_3 H 0.139841 0.663074 0.617856 0.034 Uiso 1 1 calc R U . . .
C5_3 C 0.16121(11) 0.75268(16) 0.4217(3) 0.0262(5) Uani 1 1 d . . . . .
H5A_3 H 0.154421 0.824402 0.395048 0.031 Uiso 1 1 calc R U . . .
H5B_3 H 0.129569 0.712913 0.351231 0.031 Uiso 1 1 calc R U . . .
C6_3 C 0.23973(11) 0.72373(15) 0.3896(3) 0.0230(4) Uani 1 1 d . . . . .
C7_3 C 0.28042(12) 0.65687(16) 0.7524(3) 0.0271(5) Uani 1 1 d . . . . .
H7A_3 H 0.271531 0.659319 0.866774 0.041 Uiso 1 1 calc R U . . .
H7B_3 H 0.330194 0.635873 0.732917 0.041 Uiso 1 1 calc R U . . .
H7C_3 H 0.247375 0.608736 0.703186 0.041 Uiso 1 1 calc R U . . .
C8_3 C 0.31470(12) 0.83606(17) 0.7734(3) 0.0284(5) Uani 1 1 d . . . . .
H8A_3 H 0.300439 0.835069 0.885200 0.043 Uiso 1 1 calc R U . . .
H8B_3 H 0.308138 0.903813 0.730613 0.043 Uiso 1 1 calc R U . . .
H8C_3 H 0.365406 0.816649 0.764106 0.043 Uiso 1 1 calc R U . . .
C9_3 C 0.24654(12) 0.60798(15) 0.3797(3) 0.0286(5) Uani 1 1 d . . . . .
H9A_3 H 0.222896 0.577509 0.471751 0.043 Uiso 1 1 calc R U . . .
H9B_3 H 0.297537 0.589206 0.378895 0.043 Uiso 1 1 calc R U . . .
H9C_3 H 0.223479 0.584031 0.282373 0.043 Uiso 1 1 calc R U . . .
C10_3 C 0.25977(12) 0.76543(17) 0.2261(2) 0.0273(5) Uani 1 1 d . . . . .
H10A_3 H 0.309040 0.745251 0.199519 0.041 Uiso 1 1 calc R U . . .
H10B_3 H 0.256616 0.838830 0.227907 0.041 Uiso 1 1 calc R U . . .
H10C_3 H 0.226475 0.738873 0.146385 0.041 Uiso 1 1 calc R U . . .
N1_4 N 0.47635(8) 0.51806(12) 0.5346(2) 0.0209(4) Uani 1 1 d . . . . .
C2_4 C 0.55194(10) 0.50833(14) 0.4871(3) 0.0225(4) Uani 1 1 d . . . . .
H2A_4 H 0.578613 0.569716 0.517471 0.027 Uiso 1 1 calc R U . . .
H2B_4 H 0.555028 0.500816 0.370616 0.027 Uiso 1 1 calc R U . . .
C3_4 C 0.58566(11) 0.41790(15) 0.5667(3) 0.0236(4) Uani 1 1 d . . . . .
H3A_4 H 0.586283 0.428043 0.682948 0.028 Uiso 1 1 calc R U . . .
H3B_4 H 0.636008 0.410206 0.530255 0.028 Uiso 1 1 calc R U . . .
C4_4 C 0.54329(11) 0.32340(14) 0.5274(3) 0.0258(5) Uani 1 1 d . . . . .
H4A_4 H 0.564483 0.265237 0.583520 0.031 Uiso 1 1 calc R U . . .
H4B_4 H 0.545767 0.310172 0.412047 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.46503(11) 0.33675(15) 0.5775(3) 0.0272(5) Uani 1 1 d . . . . .
H5A_4 H 0.437108 0.276521 0.546858 0.033 Uiso 1 1 calc R U . . .
H5B_4 H 0.462468 0.343596 0.694209 0.033 Uiso 1 1 calc R U . . .
C6_4 C 0.43213(11) 0.42882(15) 0.5004(3) 0.0266(5) Uani 1 1 d . . . . .
H6A_4 H 0.429095 0.418636 0.384386 0.032 Uiso 1 1 calc R U . . .
H6B_4 H 0.382747 0.439153 0.541373 0.032 Uiso 1 1 calc R U . . .


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_1 N1_2 1.405(3) . ?
B1_1 N1_3 1.483(3) . ?
B1_1 C2_1 1.538(3) . ?
C2_1 C3_1 1.207(3) . ?
C3_1 N1_4 1.348(2) . ?
N1_2 C6_2 1.464(2) . ?
N1_2 C2_2 1.466(2) . ?
C2_2 C3_2 1.521(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.524(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.524(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.527(3) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
N1_3 C2_3 1.485(3) . ?
N1_3 C6_3 1.489(2) . ?
C2_3 C8_3 1.531(3) . ?
C2_3 C3_3 1.535(3) . ?
C2_3 C7_3 1.546(3) . ?
C3_3 C4_3 1.522(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.523(3) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.533(3) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 C10_3 1.533(3) . ?
C6_3 C9_3 1.550(3) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
N1_4 C2_4 1.466(2) . ?
N1_4 C6_4 1.474(2) . ?
C2_4 C3_4 1.515(3) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.522(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.525(3) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 C6_4 1.517(3) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?

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
N1_2 B1_1 N1_3 120.34(17) . . ?
N1_2 B1_1 C2_1 119.21(18) . . ?
N1_3 B1_1 C2_1 120.45(17) . . ?
C3_1 C2_1 B1_1 172.0(2) . . ?
C2_1 C3_1 N1_4 177.1(2) . . ?
B1_1 N1_2 C6_2 124.28(16) . . ?
B1_1 N1_2 C2_2 123.74(16) . . ?
C6_2 N1_2 C2_2 111.86(16) . . ?
N1_2 C2_2 C3_2 112.02(17) . . ?
N1_2 C2_2 H2A_2 109.2 . . ?
C3_2 C2_2 H2A_2 109.2 . . ?
N1_2 C2_2 H2B_2 109.2 . . ?
C3_2 C2_2 H2B_2 109.2 . . ?
H2A_2 C2_2 H2B_2 107.9 . . ?
C2_2 C3_2 C4_2 111.25(17) . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
C4_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3B_2 109.4 . . ?
C4_2 C3_2 H3B_2 109.4 . . ?
H3A_2 C3_2 H3B_2 108.0 . . ?
C3_2 C4_2 C5_2 109.87(16) . . ?
C3_2 C4_2 H4A_2 109.7 . . ?
C5_2 C4_2 H4A_2 109.7 . . ?
C3_2 C4_2 H4B_2 109.7 . . ?
C5_2 C4_2 H4B_2 109.7 . . ?
H4A_2 C4_2 H4B_2 108.2 . . ?
C4_2 C5_2 C6_2 110.84(17) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C6_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
C6_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N1_2 C6_2 C5_2 111.21(16) . . ?
N1_2 C6_2 H6A_2 109.4 . . ?
C5_2 C6_2 H6A_2 109.4 . . ?
N1_2 C6_2 H6B_2 109.4 . . ?
C5_2 C6_2 H6B_2 109.4 . . ?
H6A_2 C6_2 H6B_2 108.0 . . ?
B1_1 N1_3 C2_3 116.36(16) . . ?
B1_1 N1_3 C6_3 116.78(15) . . ?
C2_3 N1_3 C6_3 118.69(16) . . ?
N1_3 C2_3 C8_3 107.73(16) . . ?
N1_3 C2_3 C3_3 108.69(16) . . ?
C8_3 C2_3 C3_3 107.95(17) . . ?
N1_3 C2_3 C7_3 115.49(17) . . ?
C8_3 C2_3 C7_3 107.26(17) . . ?
C3_3 C2_3 C7_3 109.47(17) . . ?
C4_3 C3_3 C2_3 112.65(18) . . ?
C4_3 C3_3 H3A_3 109.1 . . ?
C2_3 C3_3 H3A_3 109.1 . . ?
C4_3 C3_3 H3B_3 109.1 . . ?
C2_3 C3_3 H3B_3 109.1 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
C3_3 C4_3 C5_3 109.22(17) . . ?
C3_3 C4_3 H4A_3 109.8 . . ?
C5_3 C4_3 H4A_3 109.8 . . ?
C3_3 C4_3 H4B_3 109.8 . . ?
C5_3 C4_3 H4B_3 109.8 . . ?
H4A_3 C4_3 H4B_3 108.3 . . ?
C4_3 C5_3 C6_3 113.34(18) . . ?
C4_3 C5_3 H5A_3 108.9 . . ?
C6_3 C5_3 H5A_3 108.9 . . ?
C4_3 C5_3 H5B_3 108.9 . . ?
C6_3 C5_3 H5B_3 108.9 . . ?
H5A_3 C5_3 H5B_3 107.7 . . ?
N1_3 C6_3 C5_3 109.25(16) . . ?
N1_3 C6_3 C10_3 108.19(16) . . ?
C5_3 C6_3 C10_3 107.40(17) . . ?
N1_3 C6_3 C9_3 114.96(16) . . ?
C5_3 C6_3 C9_3 109.73(17) . . ?
C10_3 C6_3 C9_3 107.02(18) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C2_3 C8_3 H8A_3 109.5 . . ?
C2_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 H10A_3 109.5 . . ?
C6_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C6_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C3_1 N1_4 C2_4 117.24(16) . . ?
C3_1 N1_4 C6_4 116.05(15) . . ?
C2_4 N1_4 C6_4 114.15(15) . . ?
N1_4 C2_4 C3_4 110.20(16) . . ?
N1_4 C2_4 H2A_4 109.6 . . ?
C3_4 C2_4 H2A_4 109.6 . . ?
N1_4 C2_4 H2B_4 109.6 . . ?
C3_4 C2_4 H2B_4 109.6 . . ?
H2A_4 C2_4 H2B_4 108.1 . . ?
C2_4 C3_4 C4_4 110.35(17) . . ?
C2_4 C3_4 H3A_4 109.6 . . ?
C4_4 C3_4 H3A_4 109.6 . . ?
C2_4 C3_4 H3B_4 109.6 . . ?
C4_4 C3_4 H3B_4 109.6 . . ?
H3A_4 C3_4 H3B_4 108.1 . . ?
C3_4 C4_4 C5_4 109.64(16) . . ?
C3_4 C4_4 H4A_4 109.7 . . ?
C5_4 C4_4 H4A_4 109.7 . . ?
C3_4 C4_4 H4B_4 109.7 . . ?
C5_4 C4_4 H4B_4 109.7 . . ?
H4A_4 C4_4 H4B_4 108.2 . . ?
C6_4 C5_4 C4_4 111.07(18) . . ?
C6_4 C5_4 H5A_4 109.4 . . ?
C4_4 C5_4 H5A_4 109.4 . . ?
C6_4 C5_4 H5B_4 109.4 . . ?
C4_4 C5_4 H5B_4 109.4 . . ?
H5A_4 C5_4 H5B_4 108.0 . . ?
N1_4 C6_4 C5_4 110.12(17) . . ?
N1_4 C6_4 H6A_4 109.6 . . ?
C5_4 C6_4 H6A_4 109.6 . . ?
N1_4 C6_4 H6B_4 109.6 . . ?
C5_4 C6_4 H6B_4 109.6 . . ?
H6A_4 C6_4 H6B_4 108.1 . . ?

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
N1_3 B1_1 N1_2 C6_2 3.3(3) . . . . ?
C2_1 B1_1 N1_2 C6_2 -177.66(18) . . . . ?
N1_3 B1_1 N1_2 C2_2 -172.56(18) . . . . ?
C2_1 B1_1 N1_2 C2_2 6.5(3) . . . . ?
B1_1 N1_2 C2_2 C3_2 -127.0(2) . . . . ?
C6_2 N1_2 C2_2 C3_2 56.7(2) . . . . ?
N1_2 C2_2 C3_2 C4_2 -54.7(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 53.3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -54.4(2) . . . . ?
B1_1 N1_2 C6_2 C5_2 126.2(2) . . . . ?
C2_2 N1_2 C6_2 C5_2 -57.5(2) . . . . ?
C4_2 C5_2 C6_2 N1_2 56.7(2) . . . . ?
N1_2 B1_1 N1_3 C2_3 -111.7(2) . . . . ?
C2_1 B1_1 N1_3 C2_3 69.3(2) . . . . ?
N1_2 B1_1 N1_3 C6_3 100.1(2) . . . . ?
C2_1 B1_1 N1_3 C6_3 -78.9(2) . . . . ?
B1_1 N1_3 C2_3 C8_3 44.2(2) . . . . ?
C6_3 N1_3 C2_3 C8_3 -168.21(16) . . . . ?
B1_1 N1_3 C2_3 C3_3 160.90(16) . . . . ?
C6_3 N1_3 C2_3 C3_3 -51.5(2) . . . . ?
B1_1 N1_3 C2_3 C7_3 -75.7(2) . . . . ?
C6_3 N1_3 C2_3 C7_3 71.9(2) . . . . ?
N1_3 C2_3 C3_3 C4_3 53.6(2) . . . . ?
C8_3 C2_3 C3_3 C4_3 170.13(17) . . . . ?
C7_3 C2_3 C3_3 C4_3 -73.4(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -57.2(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 55.9(2) . . . . ?
B1_1 N1_3 C6_3 C5_3 -162.35(16) . . . . ?
C2_3 N1_3 C6_3 C5_3 50.2(2) . . . . ?
B1_1 N1_3 C6_3 C10_3 -45.7(2) . . . . ?
C2_3 N1_3 C6_3 C10_3 166.80(16) . . . . ?
B1_1 N1_3 C6_3 C9_3 73.8(2) . . . . ?
C2_3 N1_3 C6_3 C9_3 -73.7(2) . . . . ?
C4_3 C5_3 C6_3 N1_3 -50.8(2) . . . . ?
C4_3 C5_3 C6_3 C10_3 -167.97(18) . . . . ?
C4_3 C5_3 C6_3 C9_3 76.0(2) . . . . ?
C3_1 N1_4 C2_4 C3_4 162.42(18) . . . . ?
C6_4 N1_4 C2_4 C3_4 -57.0(2) . . . . ?
N1_4 C2_4 C3_4 C4_4 56.7(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -57.0(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 56.3(2) . . . . ?
C3_1 N1_4 C6_4 C5_4 -163.12(19) . . . . ?
C2_4 N1_4 C6_4 C5_4 55.9(2) . . . . ?
C4_4 C5_4 C6_4 N1_4 -54.7(2) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2394530'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-08-26
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C27 H56 B N3 Sn2'
_chemical_formula_sum            'C27 H56 B N3 Sn2'
_chemical_formula_weight         670.93
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
_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+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'


_cell_length_a                   16.74320(10)
_cell_length_b                   16.74320(10)
_cell_length_c                   21.92770(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6147.10(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36454
_cell_measurement_theta_min      5.2650
_cell_measurement_theta_max      75.1190

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    13.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 1 0.0748
0 1 -2 0.0651
1 -1 -2 0.0349
-1 1 2 0.0845
0 -1 0 0.2266
0 1 0 0.0826
-1 0 -2 0.0785
-1 -2 1 0.2745
-2 2 1 0.0544
-1 1 0 0.0441
2 0 1 0.0571
0 -1 2 0.1838
0 0 1 0.1253
-2 1 1 0.0964
-2 1 0 0.0868
-2 1 -1 0.0806

_shelx_estimated_absorpt_T_min   0.086
_shelx_estimated_absorpt_T_max   0.304
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00-176.23   70
  2  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -49.00-151.18   70
  3  ω   -102.00 -67.00   0.50    0.05    --  -54.00 -52.00  52.78   70
  4  ω    -99.00 -64.00   0.50    0.05    --  -50.00 -48.00  25.74   70
  5  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00 -75.56   70
  6  ω   -112.00 -75.00   0.50    0.05    --  -62.00 -46.00 -46.07   74
  7  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -48.00 -13.59   70
  8  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -45.00-110.96   74
  9  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00  20.12   76
 10  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -52.00  62.26   70
 11  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00  76.54   70
 12  ω   -124.00 -86.00   0.50    0.05    --  -74.00 -41.00 112.33   76
 13  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -49.00 166.58   70
 14  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00 138.78   66
 15  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00  67.10  128
 16  ω    -97.00 -22.00   0.50    0.05    --  -69.76 126.00  90.00  150
 17  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 -28.01  128
 18  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 -45.95  128
 19  ω    -92.00 -31.00   0.50    0.05    --  -76.35 112.00-150.00  122
 20  ω     46.00 133.00   0.50    0.05    --   82.28  15.00-120.00  174
 21  ω     91.00 117.00   0.50    0.05    --   82.28  15.00-180.00   52
 22  ω     59.00  85.00   0.50    0.05    --   82.28  15.00-180.00   52
 23  ω     84.00 132.00   0.50    0.05    --   82.28  15.00-150.00   96
 24  ω     53.00  79.00   0.50    0.05    --   82.28  15.00 -30.00   52
 25  ω     60.00 112.00   0.50    0.05    --   82.28  15.00   0.00  104
 26  ω     51.00 129.00   0.50    0.05    --   82.28  15.00  60.00  156
 27  ω     81.00 107.00   0.50    0.05    --   82.28  15.00  90.00   52
 28  ω     79.00 105.00   0.50    0.05    --   82.28  15.00 150.00   52
 29  ω     77.00 132.00   0.50    0.05    --   82.28  15.00 120.00  110
 30  ω     90.00 116.00   0.50    0.05    --   82.28  15.00 -60.00   52
 31  ω     95.00 133.00   0.50    0.05    --   82.28  15.00 -90.00   76
 32  ω     43.00  90.00   0.50    0.05    --   82.28 -95.00-180.00   94
 33  ω     39.00  67.00   0.50    0.05    --   82.28-112.00-150.00   56
 34  ω     37.00  93.00   0.50    0.05    --   82.28-112.00 -60.00  112
 35  ω     37.00  93.00   0.50    0.05    --   82.28-112.00 150.00  112
 36  ω     37.00  93.00   0.50    0.05    --   82.28-112.00 120.00  112
 37  ω     42.00  93.00   0.50    0.05    --   82.28-112.00  90.00  102
 38  ω     37.00  93.00   0.50    0.05    --   82.28-112.00  60.00  112
 39  ω     38.00  93.00   0.50    0.05    --   82.28-112.00  30.00  110
 40  ω     44.00  83.00   0.50    0.05    --   82.28-112.00   0.00   78
 41  ω     37.00  71.00   0.50    0.05    --   82.28-112.00 -30.00   68
 42  ω     58.00  85.00   0.50    0.05    --   82.28-112.00 -90.00   54
 43  ω     42.00  93.00   0.50    0.05    --   85.25-101.00 -62.36  102
 44  ω     40.00  65.00   0.50    0.05    --   85.25-112.00-117.68   50
 45  ω     46.00  72.00   0.50    0.05    --   85.25-108.00-118.64   52
 46  ω     39.00  90.00   0.50    0.05    --   82.28-112.00-180.00  102
 47  ω     66.00  92.00   0.50    0.05    --   85.25-100.00-132.58   52
 48  ω     43.00  78.00   0.50    0.05    --   85.25-109.00-135.49   70
 49  ω     42.00  91.00   0.50    0.05    --   85.25 -97.00-106.40   98
 50  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00   0.00  100
 51  ω     40.00  89.00   0.50    0.05    --   82.28 -95.00 -30.00   98
 52  ω     41.00  67.00   0.50    0.05    --   82.28 -95.00  30.00   52
 53  ω     48.00  88.00   0.50    0.05    --   82.28 -95.00  90.00   80
 54  ω     43.00  92.00   0.50    0.05    --   85.25-100.00 152.10   98
 55  ω     43.00  70.00   0.50    0.05    --   82.28 -95.00 120.00   54
 56  ω     48.00  90.00   0.50    0.05    --   82.28 -95.00  60.00   84
 57  ω     40.00  89.00   0.50    0.05    --   82.28 -95.00 -90.00   98
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0736226000
_diffrn_orient_matrix_UB_12      -0.0513870000
_diffrn_orient_matrix_UB_13      0.0153309000
_diffrn_orient_matrix_UB_21      -0.0445911000
_diffrn_orient_matrix_UB_22      0.0751664000
_diffrn_orient_matrix_UB_23      0.0220074000
_diffrn_orient_matrix_UB_31      -0.0324845000
_diffrn_orient_matrix_UB_32      0.0132769000
_diffrn_orient_matrix_UB_33      -0.0649413000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            58495
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.284
_diffrn_reflns_theta_max         75.299
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             2928
_reflns_number_gt                2843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.847
_reflns_Friedel_fraction_full    0.888
_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       
;
 CrysAlisPro system (CCD 43.63a 64-bit (release 03-03-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0791P)²+1.4765P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 1197 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2928
_refine_ls_number_parameters     156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.087
_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_
_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
C1_1 C 0.4936(2) 0.5460(2) 0.63434(17) 0.0223(7) Uani 1 1 d . . . . .
B2_1 B 0.500000 0.500000 0.5736(4) 0.0216(15) Uani 1 2 d S T P . .
N1_2 N 0.500000 0.500000 0.5093(3) 0.0211(12) Uani 1 2 d S T P . .
C2_2 C 0.4835(2) 0.5748(2) 0.47185(18) 0.0239(8) Uani 1 1 d . . . . .
C3_2 C 0.5252(2) 0.5710(3) 0.4102(2) 0.0306(9) Uani 1 1 d . . . . .
H3A_2 H 0.583623 0.568331 0.416930 0.037 Uiso 1 1 calc R U . . .
H3B_2 H 0.513850 0.620873 0.387500 0.037 Uiso 1 1 calc R U . . .
C4_2 C 0.500000 0.500000 0.3711(4) 0.0306(16) Uani 1 2 d S T P . .
H4A_2 H 0.545063 0.483998 0.344555 0.037 Uiso 0.5 1 calc R U P . .
H4B_2 H 0.454936 0.516003 0.344557 0.037 Uiso 0.5 1 calc R U P . .
C5_2 C 0.5176(3) 0.6482(2) 0.50464(19) 0.0286(9) Uani 1 1 d . . . . .
H5A_2 H 0.574814 0.640441 0.511911 0.043 Uiso 1 1 calc R U . . .
H5B_2 H 0.490102 0.655440 0.543713 0.043 Uiso 1 1 calc R U . . .
H5C_2 H 0.509652 0.695753 0.479245 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.3933(2) 0.5856(4) 0.4624(3) 0.0298(11) Uani 1 1 d . . . . .
H6A_2 H 0.382812 0.639036 0.446090 0.045 Uiso 1 1 calc R U . . .
H6B_2 H 0.365769 0.579336 0.501580 0.045 Uiso 1 1 calc R U . . .
H6C_2 H 0.373856 0.545277 0.433668 0.045 Uiso 1 1 calc R U . . .
N1_3 N 0.4218(2) 0.5773(2) 0.66406(17) 0.0219(8) Uani 1 1 d . . . . .
C2_3 C 0.3815(3) 0.6411(3) 0.6300(2) 0.0284(9) Uani 1 1 d . . . . .
H2A_3 H 0.372125 0.623184 0.587531 0.034 Uiso 1 1 calc R U . . .
H2B_3 H 0.416435 0.688761 0.628564 0.034 Uiso 1 1 calc R U . . .
C3_3 C 0.3020(3) 0.6634(3) 0.6593(3) 0.0357(10) Uani 1 1 d . . . . .
H3A_3 H 0.277178 0.707417 0.635875 0.043 Uiso 1 1 calc R U . . .
H3B_3 H 0.265543 0.616850 0.657600 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.3126(3) 0.6892(3) 0.7253(3) 0.0332(12) Uani 1 1 d . . . . .
H4A_3 H 0.259665 0.697523 0.744471 0.040 Uiso 1 1 calc R U . . .
H4B_3 H 0.342387 0.740186 0.727030 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.3585(3) 0.6244(3) 0.7599(2) 0.0311(10) Uani 1 1 d . . . . .
H5A_3 H 0.371191 0.643739 0.801475 0.037 Uiso 1 1 calc R U . . .
H5B_3 H 0.324527 0.576259 0.763902 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.4355(3) 0.6024(2) 0.7272(2) 0.0261(9) Uani 1 1 d . . . . .
H6A_3 H 0.471821 0.649059 0.727387 0.031 Uiso 1 1 calc R U . . .
H6B_3 H 0.462180 0.558531 0.749605 0.031 Uiso 1 1 calc R U . . .
Sn1_4 Sn 0.60796(2) 0.60558(2) 0.65442(6) 0.02292(16) Uani 1 1 d . . . . .
C2_4 C 0.5929(3) 0.7332(3) 0.6443(2) 0.0352(10) Uani 1 1 d . . . . .
H2A_4 H 0.645382 0.758624 0.640362 0.053 Uiso 1 1 calc R U . . .
H2B_4 H 0.565345 0.754619 0.680138 0.053 Uiso 1 1 calc R U . . .
H2C_4 H 0.561156 0.744221 0.607660 0.053 Uiso 1 1 calc R U . . .
C3_4 C 0.6509(3) 0.6016(2) 0.7472(2) 0.0291(10) Uani 1 1 d . . . . .
H3A_4 H 0.699668 0.633642 0.750641 0.044 Uiso 1 1 calc R U . . .
H3B_4 H 0.662585 0.546143 0.758447 0.044 Uiso 1 1 calc R U . . .
H3C_4 H 0.609996 0.623106 0.774587 0.044 Uiso 1 1 calc R U . . .
C4_4 C 0.7033(3) 0.5696(3) 0.5944(2) 0.0358(10) Uani 1 1 d . . . . .
H4A_4 H 0.686577 0.576944 0.551899 0.054 Uiso 1 1 calc R U . . .
H4B_4 H 0.716005 0.513191 0.601415 0.054 Uiso 1 1 calc R U . . .
H4C_4 H 0.750728 0.602232 0.602439 0.054 Uiso 1 1 calc R U . . .


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
C1_1 N1_3 1.465(5) . ?
C1_1 B2_1 1.542(8) . ?
C1_1 C1_1 1.555(7) 10_554 ?
C1_1 Sn1_4 2.203(4) . ?
B2_1 N1_2 1.410(11) . ?
N1_2 C2_2 1.524(5) . ?
N1_2 C2_2 1.524(5) 10_554 ?
C2_2 C3_2 1.524(6) . ?
C2_2 C6_2 1.534(5) . ?
C2_2 C5_2 1.534(5) . ?
C3_2 C4_2 1.525(6) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
N1_3 C6_3 1.465(6) . ?
N1_3 C2_3 1.468(6) . ?
C2_3 C3_3 1.525(6) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.522(9) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.531(8) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.521(6) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
Sn1_4 C4_4 2.156(5) . ?
Sn1_4 C3_4 2.159(5) . ?
Sn1_4 C2_4 2.163(4) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 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
N1_3 C1_1 B2_1 128.3(3) . . ?
N1_3 C1_1 C1_1 117.8(4) . 10_554 ?
B2_1 C1_1 C1_1 59.7(2) . 10_554 ?
N1_3 C1_1 Sn1_4 117.6(2) . . ?
B2_1 C1_1 Sn1_4 109.8(2) . . ?
C1_1 C1_1 Sn1_4 109.2(3) 10_554 . ?
N1_2 B2_1 C1_1 149.7(2) . 10_554 ?
N1_2 B2_1 C1_1 149.7(2) . . ?
C1_1 B2_1 C1_1 60.6(4) 10_554 . ?
B2_1 N1_2 C2_2 122.6(2) . . ?
B2_1 N1_2 C2_2 122.6(2) . 10_554 ?
C2_2 N1_2 C2_2 114.8(5) . 10_554 ?
C3_2 C2_2 N1_2 111.1(3) . . ?
C3_2 C2_2 C6_2 109.7(4) . . ?
N1_2 C2_2 C6_2 110.3(3) . . ?
C3_2 C2_2 C5_2 106.2(3) . . ?
N1_2 C2_2 C5_2 109.8(3) . . ?
C6_2 C2_2 C5_2 109.6(4) . . ?
C2_2 C3_2 C4_2 113.8(4) . . ?
C2_2 C3_2 H3A_2 108.8 . . ?
C4_2 C3_2 H3A_2 108.8 . . ?
C2_2 C3_2 H3B_2 108.8 . . ?
C4_2 C3_2 H3B_2 108.8 . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C3_2 C4_2 C3_2 111.7(6) . 10_554 ?
C3_2 C4_2 H4A_2 109.3 . . ?
C3_2 C4_2 H4A_2 109.3 10_554 . ?
C3_2 C4_2 H4B_2 109.3 . . ?
C3_2 C4_2 H4B_2 109.3 10_554 . ?
H4A_2 C4_2 H4B_2 107.9 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C6_3 N1_3 C2_3 110.2(4) . . ?
C6_3 N1_3 C1_1 113.2(3) . . ?
C2_3 N1_3 C1_1 114.2(3) . . ?
N1_3 C2_3 C3_3 111.4(4) . . ?
N1_3 C2_3 H2A_3 109.4 . . ?
C3_3 C2_3 H2A_3 109.4 . . ?
N1_3 C2_3 H2B_3 109.4 . . ?
C3_3 C2_3 H2B_3 109.4 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C4_3 C3_3 C2_3 111.7(4) . . ?
C4_3 C3_3 H3A_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.3 . . ?
C4_3 C3_3 H3B_3 109.3 . . ?
C2_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 107.9 . . ?
C3_3 C4_3 C5_3 109.2(4) . . ?
C3_3 C4_3 H4A_3 109.8 . . ?
C5_3 C4_3 H4A_3 109.8 . . ?
C3_3 C4_3 H4B_3 109.8 . . ?
C5_3 C4_3 H4B_3 109.8 . . ?
H4A_3 C4_3 H4B_3 108.3 . . ?
C6_3 C5_3 C4_3 111.3(4) . . ?
C6_3 C5_3 H5A_3 109.4 . . ?
C4_3 C5_3 H5A_3 109.4 . . ?
C6_3 C5_3 H5B_3 109.4 . . ?
C4_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C6_3 C5_3 112.5(4) . . ?
N1_3 C6_3 H6A_3 109.1 . . ?
C5_3 C6_3 H6A_3 109.1 . . ?
N1_3 C6_3 H6B_3 109.1 . . ?
C5_3 C6_3 H6B_3 109.1 . . ?
H6A_3 C6_3 H6B_3 107.8 . . ?
C4_4 Sn1_4 C3_4 108.7(2) . . ?
C4_4 Sn1_4 C2_4 107.4(2) . . ?
C3_4 Sn1_4 C2_4 99.60(18) . . ?
C4_4 Sn1_4 C1_1 113.26(18) . . ?
C3_4 Sn1_4 C1_1 117.63(18) . . ?
C2_4 Sn1_4 C1_1 108.99(16) . . ?
Sn1_4 C2_4 H2A_4 109.5 . . ?
Sn1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
Sn1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
Sn1_4 C3_4 H3A_4 109.5 . . ?
Sn1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
Sn1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
Sn1_4 C4_4 H4A_4 109.5 . . ?
Sn1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
Sn1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?

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
N1_3 C1_1 B2_1 N1_2 76.8(5) . . . . ?
C1_1 C1_1 B2_1 N1_2 179.999(4) 10_554 . . . ?
Sn1_4 C1_1 B2_1 N1_2 -78.7(3) . . . . ?
N1_3 C1_1 B2_1 C1_1 -103.2(5) . . . 10_554 ?
Sn1_4 C1_1 B2_1 C1_1 101.3(3) . . . 10_554 ?
C1_1 B2_1 N1_2 C2_2 175.4(4) 10_554 . . . ?
C1_1 B2_1 N1_2 C2_2 -4.6(4) . . . . ?
C1_1 B2_1 N1_2 C2_2 -4.6(4) 10_554 . . 10_554 ?
C1_1 B2_1 N1_2 C2_2 175.4(4) . . . 10_554 ?
B2_1 N1_2 C2_2 C3_2 151.9(2) . . . . ?
C2_2 N1_2 C2_2 C3_2 -28.1(2) 10_554 . . . ?
B2_1 N1_2 C2_2 C6_2 -86.2(4) . . . . ?
C2_2 N1_2 C2_2 C6_2 93.8(4) 10_554 . . . ?
B2_1 N1_2 C2_2 C5_2 34.7(3) . . . . ?
C2_2 N1_2 C2_2 C5_2 -145.3(3) 10_554 . . . ?
N1_2 C2_2 C3_2 C4_2 59.4(4) . . . . ?
C6_2 C2_2 C3_2 C4_2 -62.9(5) . . . . ?
C5_2 C2_2 C3_2 C4_2 178.8(3) . . . . ?
C2_2 C3_2 C4_2 C3_2 -29.2(2) . . . 10_554 ?
B2_1 C1_1 N1_3 C6_3 167.5(4) . . . . ?
C1_1 C1_1 N1_3 C6_3 95.6(4) 10_554 . . . ?
Sn1_4 C1_1 N1_3 C6_3 -38.5(4) . . . . ?
B2_1 C1_1 N1_3 C2_3 -65.3(5) . . . . ?
C1_1 C1_1 N1_3 C2_3 -137.3(3) 10_554 . . . ?
Sn1_4 C1_1 N1_3 C2_3 88.7(4) . . . . ?
C6_3 N1_3 C2_3 C3_3 -58.5(5) . . . . ?
C1_1 N1_3 C2_3 C3_3 172.8(4) . . . . ?
N1_3 C2_3 C3_3 C4_3 57.4(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -53.3(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 52.2(5) . . . . ?
C2_3 N1_3 C6_3 C5_3 58.2(4) . . . . ?
C1_1 N1_3 C6_3 C5_3 -172.5(3) . . . . ?
C4_3 C5_3 C6_3 N1_3 -55.9(5) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2394533'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C19 H34 B N3 O2'
_chemical_formula_sum            'C19 H34 B N3 O2'
_chemical_formula_weight         347.30
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'


_cell_length_a                   6.38220(10)
_cell_length_b                   8.04120(10)
_cell_length_c                   39.2727(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2015.50(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12929
_cell_measurement_theta_min      4.4590
_cell_measurement_theta_max      74.2800

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0288
0 -1 -2 0.0279
1 0 1 0.0615
-1 0 -1 0.1247
0 0 -1 0.0111
0 0 1 0.0131
1 -2 -1 0.0288

_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.989
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -92.00 -65.00   0.25    0.13    --  -76.38 112.00-120.00  108
  2  ω    -62.00 -33.00   0.25    0.13    --  -76.38 112.00-120.00  116
  3  ω    -85.00 -50.00   0.25    0.13    --  -76.38 -15.00  60.00  140
  4  ω   -127.00-100.00   0.25    0.13    --  -76.38 -15.00  60.00  108
  5  ω   -109.00 -32.00   0.25    0.13    --  -60.28 -15.00 120.00  308
  6  ω     46.00 125.00   0.25    0.13    --   76.43  15.00   0.00  316
  7  ω     71.00 135.00   0.25    0.13    --   84.40  15.00 -60.00  256
  8  ω     50.00 131.00   0.25    0.13    --   84.40  15.00-120.00  324
  9  ω    103.00 128.00   0.25    0.13    --   84.40  15.00   0.00  100
 10  ω     48.00 127.00   0.25    0.13    --   84.40  15.00 150.00  316
 11  ω     40.00 113.00   0.25    0.13    --   76.43  15.00  90.00  292
 12  ω     65.00  90.00   0.25    0.13    --   84.40 -95.00 -60.00  100
 13  ω     42.00  93.00   0.25    0.13    --   76.43-112.00-150.00  204
 14  ω     46.00  72.00   0.25    0.13    --   58.64-126.00 -90.00  104
 15  ω     21.00  46.00   0.25    0.13    --   58.64-126.00 -60.00  100
 16  ω     25.00  59.00   0.25    0.13    --   58.64-126.00  60.00  136
 17  ω     47.00  93.00   0.25    0.13    --   76.43-112.00  60.00  184
 18  ω     26.00  52.00   0.25    0.13    --   58.64-126.00  90.00  104
 19  ω     16.00  49.00   0.25    0.13    --   58.64 -95.00 120.00  132
 20  ω     30.00  56.00   0.25    0.13    --   58.64 -95.00  60.00  104
 21  ω     19.00  45.00   0.25    0.13    --   58.64 -95.00   0.00  104
 22  ω     16.00  42.00   0.25    0.13    --   58.64 -95.00 -30.00  104
 23  ω     22.00  48.00   0.25    0.13    --   58.64 -95.00-180.00  104
 24  ω     19.00  48.00   0.25    0.13    --   58.64 -95.00 -90.00  116
 25  ω     67.00  92.00   0.25    0.13    --   84.40 -95.00-180.00  100
 26  ω     41.00  75.00   0.25    0.13    --   76.43 -95.00 -30.00  136
 27  ω     66.00  92.00   0.25    0.13    --   84.40 -95.00 -90.00  104
 28  ω     65.00  91.00   0.25    0.13    --   84.40 -95.00 -30.00  104
 29  ω     55.00  91.00   0.25    0.13    --   84.40 -95.00  60.00  144
 30  ω     38.00  82.00   0.25    0.13    --   76.43 -95.00  90.00  176
 31  ω     34.00  69.00   0.25    0.13    --   76.43 -95.00 150.00  140
 32  ω     42.00  92.00   0.25    0.13    --   84.40 -95.00 120.00  200
 33  ω     67.00  92.00   0.25    0.13    --   84.40 -95.00  90.00  100
 34  ω     51.00  92.00   0.25    0.13    --   84.40 -95.00   0.00  164
 35  ω     43.00  92.00   0.25    0.13    --   84.40 -95.00-120.00  196
 36  ω     43.00  90.00   0.25    0.13    --   84.40 -95.00-150.00  188
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1756257000
_diffrn_orient_matrix_UB_12      0.1073202000
_diffrn_orient_matrix_UB_13      -0.0154951000
_diffrn_orient_matrix_UB_21      -0.1350248000
_diffrn_orient_matrix_UB_22      -0.0290633000
_diffrn_orient_matrix_UB_23      0.0319729000
_diffrn_orient_matrix_UB_31      0.0956896000
_diffrn_orient_matrix_UB_32      0.1560273000
_diffrn_orient_matrix_UB_33      0.0166508000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            24242
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         4.503
_diffrn_reflns_theta_max         74.891
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3934
_reflns_number_gt                3504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.977
_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. Completness statistics refer to single and composite 
 reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.112a 64-bit (release 01-03-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
 Refined as a 2-component inversion twin. The BASF parameter was refined to 
 23.3%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0528P)²+0.1260P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3934
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.040
_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_
_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_1 B 0.2827(4) 0.5446(3) 0.38305(6) 0.0227(5) Uani 1 1 d . . . . .
C2_1 C 0.1895(3) 0.6525(2) 0.35639(5) 0.0226(4) Uani 1 1 d . . . . .
C3_1 C 0.3493(3) 0.5505(2) 0.34675(5) 0.0226(4) Uani 1 1 d . . . . .
N1_2 N 0.2958(3) 0.4814(2) 0.41698(4) 0.0219(4) Uani 1 1 d . . . . .
C2_2 C 0.2735(3) 0.6007(3) 0.44592(5) 0.0240(4) Uani 1 1 d . . . . .
C3_2 C 0.2212(4) 0.5090(3) 0.47911(5) 0.0296(5) Uani 1 1 d . . . . .
H3A_2 H 0.230559 0.588440 0.498301 0.035 Uiso 1 1 calc R U . . .
H3B_2 H 0.074860 0.468588 0.477930 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.3650(4) 0.3621(3) 0.48631(5) 0.0314(5) Uani 1 1 d . . . . .
H4A_2 H 0.511264 0.400915 0.489024 0.038 Uiso 1 1 calc R U . . .
H4B_2 H 0.321743 0.305717 0.507583 0.038 Uiso 1 1 calc R U . . .
C5_2 C 0.3495(4) 0.2431(3) 0.45652(5) 0.0308(5) Uani 1 1 d . . . . .
H5A_2 H 0.203990 0.200983 0.455037 0.037 Uiso 1 1 calc R U . . .
H5B_2 H 0.442287 0.146699 0.460856 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.4096(3) 0.3214(3) 0.42220(5) 0.0248(5) Uani 1 1 d . . . . .
C7_2 C 0.4727(4) 0.7059(3) 0.45058(6) 0.0320(5) Uani 1 1 d . . . . .
H7A_2 H 0.512617 0.755273 0.428705 0.048 Uiso 1 1 calc R U . . .
H7B_2 H 0.586728 0.635082 0.458868 0.048 Uiso 1 1 calc R U . . .
H7C_2 H 0.445610 0.794553 0.467139 0.048 Uiso 1 1 calc R U . . .
C8_2 C 0.0928(3) 0.7205(3) 0.43856(5) 0.0287(5) Uani 1 1 d . . . . .
H8A_2 H 0.131688 0.794388 0.419746 0.043 Uiso 1 1 calc R U . . .
H8B_2 H 0.063418 0.786944 0.458926 0.043 Uiso 1 1 calc R U . . .
H8C_2 H -0.032351 0.656904 0.432292 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.6494(3) 0.3408(3) 0.41994(5) 0.0305(5) Uani 1 1 d . . . . .
H9A_2 H 0.714046 0.231006 0.417320 0.046 Uiso 1 1 calc R U . . .
H9B_2 H 0.701600 0.393390 0.440793 0.046 Uiso 1 1 calc R U . . .
H9C_2 H 0.684992 0.410311 0.400281 0.046 Uiso 1 1 calc R U . . .
C10_2 C 0.3371(4) 0.1990(3) 0.39459(5) 0.0306(5) Uani 1 1 d . . . . .
H10A_2 H 0.388181 0.236258 0.372330 0.046 Uiso 1 1 calc R U . . .
H10B_2 H 0.183618 0.194459 0.394287 0.046 Uiso 1 1 calc R U . . .
H10C_2 H 0.393101 0.088119 0.399530 0.046 Uiso 1 1 calc R U . . .
N1_3 N 0.0556(3) 0.7664(2) 0.34133(4) 0.0246(4) Uani 1 1 d . . . . .
C2_3 C -0.1189(3) 0.8337(3) 0.36096(5) 0.0291(5) Uani 1 1 d . . . . .
H2A_3 H -0.068063 0.922497 0.376329 0.035 Uiso 1 1 calc R U . . .
H2B_3 H -0.182219 0.744809 0.375057 0.035 Uiso 1 1 calc R U . . .
C3_3 C -0.2802(4) 0.9030(3) 0.33693(6) 0.0317(5) Uani 1 1 d . . . . .
H3A_3 H -0.339598 0.811426 0.323127 0.038 Uiso 1 1 calc R U . . .
H3B_3 H -0.395698 0.953305 0.350241 0.038 Uiso 1 1 calc R U . . .
O4_3 O -0.1930(2) 1.02567(18) 0.31479(4) 0.0300(4) Uani 1 1 d . . . . .
C5_3 C -0.0239(4) 0.9576(3) 0.29541(6) 0.0316(5) Uani 1 1 d . . . . .
H5A_3 H 0.035875 1.044963 0.280547 0.038 Uiso 1 1 calc R U . . .
H5B_3 H -0.077355 0.867134 0.280667 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.1444(3) 0.8904(3) 0.31832(5) 0.0275(5) Uani 1 1 d . . . . .
H6A_3 H 0.256632 0.839125 0.304433 0.033 Uiso 1 1 calc R U . . .
H6B_3 H 0.206794 0.982269 0.331694 0.033 Uiso 1 1 calc R U . . .
N1_4 N 0.4662(3) 0.5150(2) 0.31816(4) 0.0241(4) Uani 1 1 d . . . . .
C2_4 C 0.6303(4) 0.3901(3) 0.32075(6) 0.0309(5) Uani 1 1 d . . . . .
H2A_4 H 0.567803 0.277491 0.319789 0.037 Uiso 1 1 calc R U . . .
H2B_4 H 0.704439 0.401826 0.342762 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.7833(4) 0.4121(3) 0.29172(5) 0.0276(5) Uani 1 1 d . . . . .
H3A_4 H 0.851187 0.522408 0.293574 0.033 Uiso 1 1 calc R U . . .
H3B_4 H 0.893957 0.326103 0.293290 0.033 Uiso 1 1 calc R U . . .
O4_4 O 0.6806(2) 0.39907(18) 0.25965(4) 0.0286(3) Uani 1 1 d . . . . .
C5_4 C 0.5225(3) 0.5241(3) 0.25712(5) 0.0290(5) Uani 1 1 d . . . . .
H5A_4 H 0.452144 0.515294 0.234720 0.035 Uiso 1 1 calc R U . . .
H5B_4 H 0.588326 0.635309 0.258601 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.3618(3) 0.5060(3) 0.28513(5) 0.0267(5) Uani 1 1 d . . . . .
H6A_4 H 0.256263 0.595783 0.283295 0.032 Uiso 1 1 calc R U . . .
H6B_4 H 0.288722 0.397949 0.282859 0.032 Uiso 1 1 calc R U . . .


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_1 N1_2 1.429(3) . ?
B1_1 C2_1 1.484(3) . ?
B1_1 C3_1 1.488(3) . ?
C2_1 C3_1 1.363(3) . ?
C2_1 N1_3 1.385(3) . ?
C3_1 N1_4 1.378(2) . ?
N1_2 C6_2 1.491(3) . ?
N1_2 C2_2 1.494(2) . ?
C2_2 C8_2 1.530(3) . ?
C2_2 C3_2 1.534(3) . ?
C2_2 C7_2 1.538(3) . ?
C3_2 C4_2 1.522(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.515(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.536(3) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 C10_2 1.536(3) . ?
C6_2 C9_2 1.541(3) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N1_3 C2_3 1.459(3) . ?
N1_3 C6_3 1.460(3) . ?
C2_3 C3_3 1.504(3) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 O4_3 1.428(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
O4_3 C5_3 1.430(3) . ?
C5_3 C6_3 1.502(3) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
N1_4 C2_4 1.455(3) . ?
N1_4 C6_4 1.461(3) . ?
C2_4 C3_4 1.511(3) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 O4_4 1.424(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
O4_4 C5_4 1.428(3) . ?
C5_4 C6_4 1.511(3) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?

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
N1_2 B1_1 C2_1 152.8(2) . . ?
N1_2 B1_1 C3_1 152.6(2) . . ?
C2_1 B1_1 C3_1 54.57(14) . . ?
C3_1 C2_1 N1_3 137.83(19) . . ?
C3_1 C2_1 B1_1 62.86(15) . . ?
N1_3 C2_1 B1_1 159.24(19) . . ?
C2_1 C3_1 N1_4 139.15(19) . . ?
C2_1 C3_1 B1_1 62.57(15) . . ?
N1_4 C3_1 B1_1 158.2(2) . . ?
B1_1 N1_2 C6_2 117.62(16) . . ?
B1_1 N1_2 C2_2 118.38(16) . . ?
C6_2 N1_2 C2_2 119.71(15) . . ?
N1_2 C2_2 C8_2 109.40(16) . . ?
N1_2 C2_2 C3_2 110.98(16) . . ?
C8_2 C2_2 C3_2 107.41(17) . . ?
N1_2 C2_2 C7_2 111.43(17) . . ?
C8_2 C2_2 C7_2 107.39(17) . . ?
C3_2 C2_2 C7_2 110.08(18) . . ?
C4_2 C3_2 C2_2 113.55(18) . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
C2_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
C2_2 C3_2 H3B_2 108.9 . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C5_2 C4_2 C3_2 107.91(18) . . ?
C5_2 C4_2 H4A_2 110.1 . . ?
C3_2 C4_2 H4A_2 110.1 . . ?
C5_2 C4_2 H4B_2 110.1 . . ?
C3_2 C4_2 H4B_2 110.1 . . ?
H4A_2 C4_2 H4B_2 108.4 . . ?
C4_2 C5_2 C6_2 113.69(19) . . ?
C4_2 C5_2 H5A_2 108.8 . . ?
C6_2 C5_2 H5A_2 108.8 . . ?
C4_2 C5_2 H5B_2 108.8 . . ?
C6_2 C5_2 H5B_2 108.8 . . ?
H5A_2 C5_2 H5B_2 107.7 . . ?
N1_2 C6_2 C10_2 108.00(16) . . ?
N1_2 C6_2 C5_2 110.66(17) . . ?
C10_2 C6_2 C5_2 106.33(17) . . ?
N1_2 C6_2 C9_2 112.87(18) . . ?
C10_2 C6_2 C9_2 108.87(18) . . ?
C5_2 C6_2 C9_2 109.86(18) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_2 C8_2 H8A_2 109.5 . . ?
C2_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 H10A_2 109.5 . . ?
C6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_1 N1_3 C2_3 119.38(16) . . ?
C2_1 N1_3 C6_3 118.43(17) . . ?
C2_3 N1_3 C6_3 111.73(17) . . ?
N1_3 C2_3 C3_3 109.18(16) . . ?
N1_3 C2_3 H2A_3 109.8 . . ?
C3_3 C2_3 H2A_3 109.8 . . ?
N1_3 C2_3 H2B_3 109.8 . . ?
C3_3 C2_3 H2B_3 109.8 . . ?
H2A_3 C2_3 H2B_3 108.3 . . ?
O4_3 C3_3 C2_3 111.81(19) . . ?
O4_3 C3_3 H3A_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.3 . . ?
O4_3 C3_3 H3B_3 109.3 . . ?
C2_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 107.9 . . ?
C3_3 O4_3 C5_3 110.73(16) . . ?
O4_3 C5_3 C6_3 111.01(17) . . ?
O4_3 C5_3 H5A_3 109.4 . . ?
C6_3 C5_3 H5A_3 109.4 . . ?
O4_3 C5_3 H5B_3 109.4 . . ?
C6_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C6_3 C5_3 109.78(18) . . ?
N1_3 C6_3 H6A_3 109.7 . . ?
C5_3 C6_3 H6A_3 109.7 . . ?
N1_3 C6_3 H6B_3 109.7 . . ?
C5_3 C6_3 H6B_3 109.7 . . ?
H6A_3 C6_3 H6B_3 108.2 . . ?
C3_1 N1_4 C2_4 118.42(17) . . ?
C3_1 N1_4 C6_4 119.13(17) . . ?
C2_4 N1_4 C6_4 110.86(17) . . ?
N1_4 C2_4 C3_4 109.37(17) . . ?
N1_4 C2_4 H2A_4 109.8 . . ?
C3_4 C2_4 H2A_4 109.8 . . ?
N1_4 C2_4 H2B_4 109.8 . . ?
C3_4 C2_4 H2B_4 109.8 . . ?
H2A_4 C2_4 H2B_4 108.2 . . ?
O4_4 C3_4 C2_4 111.16(18) . . ?
O4_4 C3_4 H3A_4 109.4 . . ?
C2_4 C3_4 H3A_4 109.4 . . ?
O4_4 C3_4 H3B_4 109.4 . . ?
C2_4 C3_4 H3B_4 109.4 . . ?
H3A_4 C3_4 H3B_4 108.0 . . ?
C3_4 O4_4 C5_4 109.60(15) . . ?
O4_4 C5_4 C6_4 111.18(17) . . ?
O4_4 C5_4 H5A_4 109.4 . . ?
C6_4 C5_4 H5A_4 109.4 . . ?
O4_4 C5_4 H5B_4 109.4 . . ?
C6_4 C5_4 H5B_4 109.4 . . ?
H5A_4 C5_4 H5B_4 108.0 . . ?
N1_4 C6_4 C5_4 109.40(17) . . ?
N1_4 C6_4 H6A_4 109.8 . . ?
C5_4 C6_4 H6A_4 109.8 . . ?
N1_4 C6_4 H6B_4 109.8 . . ?
C5_4 C6_4 H6B_4 109.8 . . ?
H6A_4 C6_4 H6B_4 108.2 . . ?

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
N1_2 B1_1 C2_1 C3_1 -178.5(5) . . . . ?
N1_2 B1_1 C2_1 N1_3 -2.8(9) . . . . ?
C3_1 B1_1 C2_1 N1_3 175.8(6) . . . . ?
N1_3 C2_1 C3_1 N1_4 4.8(5) . . . . ?
B1_1 C2_1 C3_1 N1_4 -177.4(3) . . . . ?
N1_3 C2_1 C3_1 B1_1 -177.8(3) . . . . ?
N1_2 B1_1 C3_1 C2_1 178.5(5) . . . . ?
N1_2 B1_1 C3_1 N1_4 -6.0(9) . . . . ?
C2_1 B1_1 C3_1 N1_4 175.5(6) . . . . ?
C2_1 B1_1 N1_2 C6_2 161.5(4) . . . . ?
C3_1 B1_1 N1_2 C6_2 -15.9(5) . . . . ?
C2_1 B1_1 N1_2 C2_2 -41.9(5) . . . . ?
C3_1 B1_1 N1_2 C2_2 140.8(4) . . . . ?
B1_1 N1_2 C2_2 C8_2 43.5(2) . . . . ?
C6_2 N1_2 C2_2 C8_2 -160.32(17) . . . . ?
B1_1 N1_2 C2_2 C3_2 161.82(18) . . . . ?
C6_2 N1_2 C2_2 C3_2 -42.0(2) . . . . ?
B1_1 N1_2 C2_2 C7_2 -75.1(2) . . . . ?
C6_2 N1_2 C2_2 C7_2 81.1(2) . . . . ?
N1_2 C2_2 C3_2 C4_2 49.4(2) . . . . ?
C8_2 C2_2 C3_2 C4_2 168.91(18) . . . . ?
C7_2 C2_2 C3_2 C4_2 -74.5(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -58.1(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 58.6(3) . . . . ?
B1_1 N1_2 C6_2 C10_2 -45.5(2) . . . . ?
C2_2 N1_2 C6_2 C10_2 158.17(17) . . . . ?
B1_1 N1_2 C6_2 C5_2 -161.46(18) . . . . ?
C2_2 N1_2 C6_2 C5_2 42.2(2) . . . . ?
B1_1 N1_2 C6_2 C9_2 75.0(2) . . . . ?
C2_2 N1_2 C6_2 C9_2 -81.4(2) . . . . ?
C4_2 C5_2 C6_2 N1_2 -50.2(3) . . . . ?
C4_2 C5_2 C6_2 C10_2 -167.2(2) . . . . ?
C4_2 C5_2 C6_2 C9_2 75.1(2) . . . . ?
C3_1 C2_1 N1_3 C2_3 171.2(2) . . . . ?
B1_1 C2_1 N1_3 C2_3 -3.2(7) . . . . ?
C3_1 C2_1 N1_3 C6_3 -46.8(4) . . . . ?
B1_1 C2_1 N1_3 C6_3 138.8(5) . . . . ?
C2_1 N1_3 C2_3 C3_3 -160.20(18) . . . . ?
C6_3 N1_3 C2_3 C3_3 55.5(2) . . . . ?
N1_3 C2_3 C3_3 O4_3 -56.4(2) . . . . ?
C2_3 C3_3 O4_3 C5_3 58.3(2) . . . . ?
C3_3 O4_3 C5_3 C6_3 -58.1(2) . . . . ?
C2_1 N1_3 C6_3 C5_3 159.24(18) . . . . ?
C2_3 N1_3 C6_3 C5_3 -56.0(2) . . . . ?
O4_3 C5_3 C6_3 N1_3 56.7(2) . . . . ?
C2_1 C3_1 N1_4 C2_4 179.4(3) . . . . ?
B1_1 C3_1 N1_4 C2_4 5.5(6) . . . . ?
C2_1 C3_1 N1_4 C6_4 -40.7(4) . . . . ?
B1_1 C3_1 N1_4 C6_4 145.4(5) . . . . ?
C3_1 N1_4 C2_4 C3_4 -160.57(19) . . . . ?
C6_4 N1_4 C2_4 C3_4 56.4(2) . . . . ?
N1_4 C2_4 C3_4 O4_4 -58.3(2) . . . . ?
C2_4 C3_4 O4_4 C5_4 59.7(2) . . . . ?
C3_4 O4_4 C5_4 C6_4 -59.5(2) . . . . ?
C3_1 N1_4 C6_4 C5_4 161.05(18) . . . . ?
C2_4 N1_4 C6_4 C5_4 -56.3(2) . . . . ?
O4_4 C5_4 C6_4 N1_4 57.8(2) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2394535'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4r (K.Radacki, 2005-23)'
_audit_creation_date             2024-01-16
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C22 H50 B2 N4 Sn2'
_chemical_formula_sum            'C22 H50 B2 N4 Sn2'
_chemical_formula_weight         629.66
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'


_cell_length_a                   13.8317(2)
_cell_length_b                   11.31540(10)
_cell_length_c                   19.0710(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6470(10)
_cell_angle_gamma                90
_cell_volume                     2958.28(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12890
_cell_measurement_theta_min      4.6590
_cell_measurement_theta_max      74.1660

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    13.519
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.1027
1 0 0 0.1290
2 -1 1 0.1175
-1 0 0 0.0874
-1 1 -1 0.1251
0 1 -1 0.1125
1 2 -2 0.1247
2 1 -1 0.1512
0 0 -1 0.0460
0 0 1 0.0427
1 2 0 0.1283

_shelx_estimated_absorpt_T_min   0.107
_shelx_estimated_absorpt_T_max   0.376
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     57.00  92.00   0.50    0.05    --   84.34 -95.00 -30.00   70
  2  ω     18.00  44.00   0.50    0.05    --   58.74 -95.00-120.00   52
  3  ω     39.00  64.00   0.50    0.05    --   84.34-112.00 -30.00   50
  4  ω    -91.00 -37.00   0.50    0.05    --  -76.39 112.00 -90.00  108
  5  ω     48.00 135.00   0.50    0.05    --   84.34  15.00 -30.00  174
  6  ω     16.00  44.00   0.50    0.05    --   58.74 -95.00-150.00   56
  7  ω   -125.00 -41.00   0.50    0.05    --  -76.39 -15.00  30.00  168
  8  ω     16.00  42.00   0.50    0.05    --   58.74 -95.00  90.00   52
  9  ω     23.00  66.00   0.50    0.05    --   58.74-126.00 150.00   86
 10  ω     77.00 108.00   0.50    0.05    --   58.74  15.00   0.00   62
 11  ω     48.00  74.00   0.50    0.05    --   58.74  15.00   0.00   52
 12  ω     67.00  92.00   0.50    0.05    --   84.34 -95.00 120.00   50
 13  ω     42.00  67.00   0.50    0.05    --   84.34 -95.00 150.00   50
 14  ω     46.00  92.00   0.50    0.05    --   84.34 -95.00  60.00   92
 15  ω     48.00 133.00   0.50    0.05    --   84.34  15.00  60.00  170
 16  ω    -71.00 -38.00   0.50    0.05    --  -76.39 112.00 120.00   66
 17  ω    -65.00 -40.00   0.50    0.05    --  -76.39 112.00-150.00   50
 18  ω   -117.00 -80.00   0.50    0.05    --  -76.39 -15.00-180.00   74
 19  ω    -97.00 -35.00   0.50    0.05    --  -79.50 117.00  -0.16  124
 20  ω     40.00  93.00   0.50    0.05    --   76.33-112.00 120.00  106
 21  ω     66.00  91.00   0.50    0.05    --   84.34 -95.00 -60.00   50
 22  ω   -111.00 -47.00   0.50    0.05    --  -76.39 -15.00 120.00  128
 23  ω    -68.00 -42.00   0.50    0.05    --  -69.84 -15.00  90.00   52
 24  ω   -119.00 -70.00   0.50    0.05    --  -69.84 -15.00  90.00   98
 25  ω    -74.00 -45.00   0.50    0.05    --  -76.39 -15.00-180.00   58
 26  ω     42.00  88.00   0.50    0.05    --   84.34 -95.00-120.00   92
 27  ω     56.00  91.00   0.50    0.05    --   84.34 -95.00   0.00   70
 28  ω     16.00  43.00   0.50    0.05    --   58.74 -95.00  30.00   54
 29  ω     56.00  90.00   0.50    0.05    --   84.34 -95.00-180.00   68
 30  ω     37.00  83.00   0.50    0.05    --   76.33 -95.00-150.00   92
 31  ω     52.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00   80
 32  ω     34.00  60.00   0.50    0.05    --   71.46 -95.00  30.00   52
 33  ω     66.00  91.00   0.50    0.05    --   84.34 -95.00  90.00   50
 34  ω     24.00  70.00   0.50    0.05    --   71.46-126.00  30.00   92
 35  ω     66.00  91.00   0.50    0.05    --   84.34 -95.00-150.00   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0962131000
_diffrn_orient_matrix_UB_12      0.0599613000
_diffrn_orient_matrix_UB_13      0.0126398000
_diffrn_orient_matrix_UB_21      0.0500535000
_diffrn_orient_matrix_UB_22      0.0494226000
_diffrn_orient_matrix_UB_23      0.0709488000
_diffrn_orient_matrix_UB_31      0.0294205000
_diffrn_orient_matrix_UB_32      0.1117888000
_diffrn_orient_matrix_UB_33      -0.0380768000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            16207
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.679
_diffrn_reflns_theta_max         74.830
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2965
_reflns_number_gt                2901
_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       
;
 CrysAlisPro system (CCD 43.90a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 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)+(0.0682P)²+6.0259P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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         2965
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.135
_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_
_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
C1_1 C 0.5107(2) 0.3717(3) 0.28604(16) 0.0185(6) Uani 1 1 d . . . . .
B2_1 B 0.5217(3) 0.4944(3) 0.32595(18) 0.0184(7) Uani 1 1 d . . . . .
N1_2 N 0.5228(2) 0.2666(2) 0.32823(14) 0.0200(5) Uani 1 1 d . . . . .
C2_2 C 0.5295(3) 0.2817(3) 0.40444(17) 0.0251(7) Uani 1 1 d . . . . .
H2A_2 H 0.482486 0.342795 0.415244 0.030 Uiso 1 1 calc R U . . .
H2B_2 H 0.595914 0.308930 0.423325 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.5078(3) 0.1655(3) 0.44029(18) 0.0291(7) Uani 1 1 d . . . . .
H3A_2 H 0.514964 0.176881 0.492194 0.035 Uiso 1 1 calc R U . . .
H3B_2 H 0.439688 0.141180 0.424167 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.5777(3) 0.0692(3) 0.4222(2) 0.0332(9) Uani 1 1 d . . . . .
H4A_2 H 0.644739 0.087989 0.444460 0.040 Uiso 1 1 calc R U . . .
H4B_2 H 0.558643 -0.007490 0.441215 0.040 Uiso 1 1 calc R U . . .
C5_2 C 0.5758(3) 0.0597(3) 0.3421(2) 0.0261(8) Uani 1 1 d . . . . .
H5A_2 H 0.626335 0.003073 0.331402 0.031 Uiso 1 1 calc R U . . .
H5B_2 H 0.511479 0.029362 0.320660 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.5943(2) 0.1797(3) 0.31016(18) 0.0216(6) Uani 1 1 d . . . . .
H6A_2 H 0.660964 0.206863 0.328337 0.026 Uiso 1 1 calc R U . . .
H6B_2 H 0.589592 0.172367 0.258091 0.026 Uiso 1 1 calc R U . . .
N1_3 N 0.4397(2) 0.5609(2) 0.33613(16) 0.0207(6) Uani 1 1 d . . . . .
C2_3 C 0.4417(3) 0.6763(3) 0.3697(2) 0.0309(8) Uani 1 1 d . . . . .
H2A_3 H 0.509149 0.704894 0.378409 0.046 Uiso 1 1 calc R U . . .
H2B_3 H 0.415212 0.670119 0.414690 0.046 Uiso 1 1 calc R U . . .
H2C_3 H 0.402189 0.731885 0.338527 0.046 Uiso 1 1 calc R U . . .
C3_3 C 0.3393(2) 0.5186(3) 0.31874(17) 0.0247(7) Uani 1 1 d . . . . .
H3A_3 H 0.302743 0.573226 0.285255 0.037 Uiso 1 1 calc R U . . .
H3B_3 H 0.308329 0.514305 0.361974 0.037 Uiso 1 1 calc R U . . .
H3C_3 H 0.339763 0.439864 0.297330 0.037 Uiso 1 1 calc R U . . .
Sn1_4 Sn 0.67069(2) 0.56077(2) 0.37400(2) 0.01934(12) Uani 1 1 d . . . . .
C2_4 C 0.7138(3) 0.7309(3) 0.33698(19) 0.0297(8) Uani 1 1 d . . . . .
H2A_4 H 0.783558 0.729708 0.332496 0.045 Uiso 1 1 calc R U . . .
H2B_4 H 0.701056 0.792247 0.370878 0.045 Uiso 1 1 calc R U . . .
H2C_4 H 0.676336 0.748024 0.290791 0.045 Uiso 1 1 calc R U . . .
C3_4 C 0.6769(3) 0.5854(4) 0.4873(2) 0.0368(9) Uani 1 1 d . . . . .
H3A_4 H 0.642294 0.658104 0.496594 0.055 Uiso 1 1 calc R U . . .
H3B_4 H 0.745113 0.591236 0.508742 0.055 Uiso 1 1 calc R U . . .
H3C_4 H 0.645992 0.517895 0.507624 0.055 Uiso 1 1 calc R U . . .
C4_4 C 0.7873(3) 0.4399(3) 0.3608(3) 0.0344(10) Uani 1 1 d . . . . .
H4A_4 H 0.769456 0.392755 0.317961 0.052 Uiso 1 1 calc R U . . .
H4B_4 H 0.798645 0.387456 0.401967 0.052 Uiso 1 1 calc R U . . .
H4C_4 H 0.846932 0.484664 0.356524 0.052 Uiso 1 1 calc R U . . .


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
C1_1 C1_1 1.367(6) 2_655 ?
C1_1 N1_2 1.433(4) . ?
C1_1 B2_1 1.581(5) . ?
B2_1 N1_3 1.395(5) . ?
B2_1 Sn1_4 2.269(4) . ?
N1_2 C2_2 1.454(4) . ?
N1_2 C6_2 1.468(4) . ?
C2_2 C3_2 1.529(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.527(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.527(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.523(4) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
N1_3 C2_3 1.454(4) . ?
N1_3 C3_3 1.464(4) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
Sn1_4 C4_4 2.155(4) . ?
Sn1_4 C2_4 2.162(3) . ?
Sn1_4 C3_4 2.168(4) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 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
C1_1 C1_1 N1_2 123.92(16) 2_655 . ?
C1_1 C1_1 B2_1 118.57(17) 2_655 . ?
N1_2 C1_1 B2_1 117.5(3) . . ?
N1_3 B2_1 C1_1 120.9(3) . . ?
N1_3 B2_1 Sn1_4 118.5(2) . . ?
C1_1 B2_1 Sn1_4 120.6(2) . . ?
C1_1 N1_2 C2_2 116.8(3) . . ?
C1_1 N1_2 C6_2 117.1(2) . . ?
C2_2 N1_2 C6_2 110.9(3) . . ?
N1_2 C2_2 C3_2 110.8(3) . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C4_2 C3_2 C2_2 110.1(3) . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.6 . . ?
C2_2 C3_2 H3B_2 109.6 . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
C5_2 C4_2 C3_2 110.4(3) . . ?
C5_2 C4_2 H4A_2 109.6 . . ?
C3_2 C4_2 H4A_2 109.6 . . ?
C5_2 C4_2 H4B_2 109.6 . . ?
C3_2 C4_2 H4B_2 109.6 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C6_2 C5_2 C4_2 110.9(3) . . ?
C6_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C6_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N1_2 C6_2 C5_2 110.4(3) . . ?
N1_2 C6_2 H6A_2 109.6 . . ?
C5_2 C6_2 H6A_2 109.6 . . ?
N1_2 C6_2 H6B_2 109.6 . . ?
C5_2 C6_2 H6B_2 109.6 . . ?
H6A_2 C6_2 H6B_2 108.1 . . ?
B2_1 N1_3 C2_3 125.3(3) . . ?
B2_1 N1_3 C3_3 123.8(3) . . ?
C2_3 N1_3 C3_3 110.8(3) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C4_4 Sn1_4 C2_4 106.48(15) . . ?
C4_4 Sn1_4 C3_4 105.48(18) . . ?
C2_4 Sn1_4 C3_4 103.59(15) . . ?
C4_4 Sn1_4 B2_1 113.38(14) . . ?
C2_4 Sn1_4 B2_1 115.98(14) . . ?
C3_4 Sn1_4 B2_1 110.98(15) . . ?
Sn1_4 C2_4 H2A_4 109.5 . . ?
Sn1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
Sn1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
Sn1_4 C3_4 H3A_4 109.5 . . ?
Sn1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
Sn1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
Sn1_4 C4_4 H4A_4 109.5 . . ?
Sn1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
Sn1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?

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
C1_1 C1_1 B2_1 N1_3 76.4(5) 2_655 . . . ?
N1_2 C1_1 B2_1 N1_3 -102.8(4) . . . . ?
C1_1 C1_1 B2_1 Sn1_4 -107.4(4) 2_655 . . . ?
N1_2 C1_1 B2_1 Sn1_4 73.4(3) . . . . ?
C1_1 C1_1 N1_2 C2_2 -170.2(4) 2_655 . . . ?
B2_1 C1_1 N1_2 C2_2 8.9(4) . . . . ?
C1_1 C1_1 N1_2 C6_2 54.6(5) 2_655 . . . ?
B2_1 C1_1 N1_2 C6_2 -126.2(3) . . . . ?
C1_1 N1_2 C2_2 C3_2 160.9(3) . . . . ?
C6_2 N1_2 C2_2 C3_2 -61.3(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 57.3(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -53.1(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 53.2(4) . . . . ?
C1_1 N1_2 C6_2 C5_2 -161.7(3) . . . . ?
C2_2 N1_2 C6_2 C5_2 60.7(4) . . . . ?
C4_2 C5_2 C6_2 N1_2 -56.5(4) . . . . ?
C1_1 B2_1 N1_3 C2_3 -177.6(3) . . . . ?
Sn1_4 B2_1 N1_3 C2_3 6.2(4) . . . . ?
C1_1 B2_1 N1_3 C3_3 7.1(5) . . . . ?
Sn1_4 B2_1 N1_3 C3_3 -169.1(2) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2394531'
loop_
_audit_author_name
_audit_author_address
'Simon Dotzauer'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-02-28
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C25 H52 B N3 O2 Sn2'
_chemical_formula_sum            'C25 H52 B N3 O2 Sn2'
_chemical_formula_weight         674.88
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   10.04570(10)
_cell_length_b                   16.51580(10)
_cell_length_c                   18.33080(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1740(10)
_cell_angle_gamma                90
_cell_volume                     3010.42(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13193
_cell_measurement_theta_min      3.6120
_cell_measurement_theta_max      74.5070

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    13.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 2 0.0537
0 1 2 0.0929
-1 -1 -1 0.0436
-1 0 -1 0.0595
1 0 1 0.0811
2 1 1 0.0802
1 -2 0 0.0456
-1 2 0 0.0796
1 1 0 0.0808
0 0 -1 0.0635
1 2 -1 0.0775
1 -2 -2 0.0490
2 -1 -2 0.0568
-2 -1 1 0.0434
-1 1 2 0.0683
0 -1 2 0.0665

_shelx_estimated_absorpt_T_min   0.210
_shelx_estimated_absorpt_T_max   0.297
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -111.00 -43.00   0.50    0.05    --  -76.38 -15.00-120.00  136
  2  ω    -62.00 -30.00   0.50    0.05    --  -60.28 126.00-150.00   64
  3  ω    -51.00 -25.00   0.50    0.05    --  -60.28 126.00-120.00   52
  4  ω    -77.00 -35.00   0.50    0.05    --  -76.38 112.00-120.00   84
  5  ω    -54.00 -23.00   0.50    0.05    --  -69.77 126.00 -60.00   62
  6  ω   -124.00 -40.00   0.50    0.05    --  -76.38 -15.00 150.00  168
  7  ω     51.00 135.00   0.50    0.05    --   84.40  15.00 120.00  168
  8  ω     81.00 109.00   0.50    0.05    --   58.64  15.00  60.00   56
  9  ω     42.00  73.00   0.50    0.05    --   58.64  15.00 150.00   62
 10  ω     40.00  66.00   0.50    0.05    --   58.64  15.00  60.00   52
 11  ω     49.00 114.00   0.50    0.05    --   84.40  15.00-150.00  130
 12  ω     34.00  59.00   0.50    0.05    --   76.43 -95.00   0.00   50
 13  ω     40.00  65.00   0.50    0.05    --   84.40-112.00 -90.00   50
 14  ω     39.00  64.00   0.50    0.05    --   84.40-112.00-120.00   50
 15  ω     42.00  92.00   0.50    0.05    --   84.40-112.00  30.00  100
 16  ω     36.00  62.00   0.50    0.05    --   76.43 -95.00  60.00   52
 17  ω     18.00  45.00   0.50    0.05    --   58.64 -95.00  60.00   54
 18  ω     42.00  84.00   0.50    0.05    --   76.43 -95.00  90.00   84
 19  ω     56.00  83.00   0.50    0.05    --   76.43 -95.00 150.00   54
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0953151000
_diffrn_orient_matrix_UB_12      -0.0295823000
_diffrn_orient_matrix_UB_13      -0.0532023000
_diffrn_orient_matrix_UB_21      0.0859238000
_diffrn_orient_matrix_UB_22      -0.0444766000
_diffrn_orient_matrix_UB_23      0.0640567000
_diffrn_orient_matrix_UB_31      -0.0867166000
_diffrn_orient_matrix_UB_32      -0.0764839000
_diffrn_orient_matrix_UB_33      -0.0167369000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            18685
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.619
_diffrn_reflns_theta_max         74.753
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5902
_reflns_number_gt                5653
_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       
;
 CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 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)+(0.0245P)²+2.7816P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_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         5902
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.079
_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_
_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_1 B 0.2328(2) 0.27044(14) 0.64731(13) 0.0119(4) Uani 1 1 d . . . . .
C2_1 C 0.2869(2) 0.30207(12) 0.57740(11) 0.0111(4) Uani 1 1 d . . . . .
C3_1 C 0.2983(2) 0.21124(12) 0.59744(11) 0.0115(4) Uani 1 1 d . . . . .
N1_2 N 0.16784(17) 0.28429(10) 0.70896(9) 0.0124(3) Uani 1 1 d . . . . .
C2_2 C 0.1076(2) 0.36617(13) 0.72312(12) 0.0160(4) Uani 1 1 d . . . . .
C3_2 C 0.1007(3) 0.37765(15) 0.80571(12) 0.0232(5) Uani 1 1 d . . . . .
H3A_2 H 0.193519 0.378339 0.832420 0.028 Uiso 1 1 calc R U . . .
H3B_2 H 0.060108 0.431190 0.812846 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.0207(3) 0.31319(16) 0.84030(13) 0.0272(5) Uani 1 1 d . . . . .
H4A_2 H -0.073485 0.331550 0.838833 0.033 Uiso 1 1 calc R U . . .
H4B_2 H 0.059573 0.305532 0.892566 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.0228(2) 0.23259(14) 0.79932(13) 0.0218(5) Uani 1 1 d . . . . .
H5A_2 H -0.055827 0.230596 0.760089 0.026 Uiso 1 1 calc R U . . .
H5B_2 H 0.012945 0.187985 0.834243 0.026 Uiso 1 1 calc R U . . .
C6_2 C 0.1506(2) 0.21810(14) 0.76439(11) 0.0166(4) Uani 1 1 d . . . . .
C7_2 C -0.0344(2) 0.37415(15) 0.67964(13) 0.0212(5) Uani 1 1 d . . . . .
H7A_2 H -0.032366 0.359199 0.628071 0.032 Uiso 1 1 calc R U . . .
H7B_2 H -0.065296 0.430235 0.682131 0.032 Uiso 1 1 calc R U . . .
H7C_2 H -0.096076 0.338100 0.700992 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.1973(2) 0.43393(13) 0.70133(12) 0.0203(5) Uani 1 1 d . . . . .
H8A_2 H 0.201197 0.431127 0.648272 0.030 Uiso 1 1 calc R U . . .
H8B_2 H 0.288130 0.427781 0.728455 0.030 Uiso 1 1 calc R U . . .
H8C_2 H 0.160363 0.486416 0.713279 0.030 Uiso 1 1 calc R U . . .
C9_2 C 0.1331(2) 0.13608(13) 0.72623(13) 0.0201(5) Uani 1 1 d . . . . .
H9A_2 H 0.056101 0.138220 0.686905 0.030 Uiso 1 1 calc R U . . .
H9B_2 H 0.117239 0.094522 0.762180 0.030 Uiso 1 1 calc R U . . .
H9C_2 H 0.214607 0.122716 0.705061 0.030 Uiso 1 1 calc R U . . .
C10_2 C 0.2731(2) 0.21474(16) 0.82485(12) 0.0243(5) Uani 1 1 d . . . . .
H10A_2 H 0.354482 0.204772 0.802376 0.036 Uiso 1 1 calc R U . . .
H10B_2 H 0.261161 0.170898 0.859352 0.036 Uiso 1 1 calc R U . . .
H10C_2 H 0.281915 0.266397 0.851398 0.036 Uiso 1 1 calc R U . . .
N1_3 N 0.21096(17) 0.32422(11) 0.50589(9) 0.0113(3) Uani 1 1 d . . . . .
C2_3 C 0.1340(2) 0.39969(14) 0.50576(12) 0.0177(4) Uani 1 1 d . . . . .
H2A_3 H 0.196334 0.445978 0.516419 0.021 Uiso 1 1 calc R U . . .
H2B_3 H 0.075037 0.397524 0.544648 0.021 Uiso 1 1 calc R U . . .
C3_3 C 0.0491(2) 0.41147(16) 0.43108(13) 0.0259(5) Uani 1 1 d . . . . .
H3A_3 H -0.014671 0.365759 0.421377 0.031 Uiso 1 1 calc R U . . .
H3B_3 H -0.003910 0.461914 0.431776 0.031 Uiso 1 1 calc R U . . .
O4_3 O 0.13002(18) 0.41602(10) 0.37342(9) 0.0260(4) Uani 1 1 d . . . . .
C5_3 C 0.2061(2) 0.34316(15) 0.37270(12) 0.0208(5) Uani 1 1 d . . . . .
H5A_3 H 0.263949 0.346444 0.333338 0.025 Uiso 1 1 calc R U . . .
H5B_3 H 0.144064 0.296831 0.361509 0.025 Uiso 1 1 calc R U . . .
C6_3 C 0.2934(2) 0.32890(14) 0.44628(11) 0.0152(4) Uani 1 1 d . . . . .
H6A_3 H 0.344267 0.277800 0.444186 0.018 Uiso 1 1 calc R U . . .
H6B_3 H 0.359038 0.373656 0.456279 0.018 Uiso 1 1 calc R U . . .
N1_4 N 0.43363(17) 0.17518(11) 0.60764(9) 0.0120(3) Uani 1 1 d . . . . .
C2_4 C 0.4658(2) 0.12317(14) 0.67267(12) 0.0166(4) Uani 1 1 d . . . . .
H2A_4 H 0.403465 0.076451 0.668844 0.020 Uiso 1 1 calc R U . . .
H2B_4 H 0.453860 0.154085 0.717554 0.020 Uiso 1 1 calc R U . . .
C3_4 C 0.6094(2) 0.09293(16) 0.67886(13) 0.0244(5) Uani 1 1 d . . . . .
H3A_4 H 0.671681 0.139675 0.685332 0.029 Uiso 1 1 calc R U . . .
H3B_4 H 0.629053 0.057946 0.722931 0.029 Uiso 1 1 calc R U . . .
O4_4 O 0.63189(17) 0.04829(10) 0.61512(10) 0.0267(4) Uani 1 1 d . . . . .
C5_4 C 0.6057(2) 0.09953(15) 0.55230(13) 0.0233(5) Uani 1 1 d . . . . .
H5A_4 H 0.621589 0.069101 0.507814 0.028 Uiso 1 1 calc R U . . .
H5B_4 H 0.668498 0.146043 0.558189 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.4619(2) 0.13056(14) 0.54212(12) 0.0168(4) Uani 1 1 d . . . . .
H6A_4 H 0.447123 0.166634 0.498584 0.020 Uiso 1 1 calc R U . . .
H6B_4 H 0.399050 0.084290 0.532981 0.020 Uiso 1 1 calc R U . . .
Sn1_5 Sn 0.48679(2) 0.35739(2) 0.60971(2) 0.01356(5) Uani 1 1 d . . . . .
C2_5 C 0.4728(3) 0.48785(15) 0.60438(14) 0.0281(6) Uani 1 1 d . . . . .
H2A_5 H 0.443279 0.504584 0.553355 0.042 Uiso 1 1 calc R U . . .
H2B_5 H 0.561122 0.511528 0.621667 0.042 Uiso 1 1 calc R U . . .
H2C_5 H 0.407698 0.506610 0.635705 0.042 Uiso 1 1 calc R U . . .
C3_5 C 0.6367(2) 0.33001(16) 0.54000(13) 0.0223(5) Uani 1 1 d . . . . .
H3A_5 H 0.592434 0.311079 0.491936 0.033 Uiso 1 1 calc R U . . .
H3B_5 H 0.696835 0.287638 0.563066 0.033 Uiso 1 1 calc R U . . .
H3C_5 H 0.689045 0.378857 0.533318 0.033 Uiso 1 1 calc R U . . .
C4_5 C 0.5688(3) 0.33137(17) 0.72182(13) 0.0285(6) Uani 1 1 d . . . . .
H4A_5 H 0.625226 0.282839 0.723376 0.043 Uiso 1 1 calc R U . . .
H4B_5 H 0.495278 0.322051 0.750730 0.043 Uiso 1 1 calc R U . . .
H4C_5 H 0.623178 0.377318 0.742566 0.043 Uiso 1 1 calc R U . . .
Sn1_6 Sn 0.13684(2) 0.14262(2) 0.53009(2) 0.01204(5) Uani 1 1 d . . . . .
C2_6 C -0.0570(2) 0.19540(15) 0.53368(13) 0.0219(5) Uani 1 1 d . . . . .
H2A_6 H -0.058208 0.250801 0.514447 0.033 Uiso 1 1 calc R U . . .
H2B_6 H -0.075568 0.196421 0.584736 0.033 Uiso 1 1 calc R U . . .
H2C_6 H -0.125923 0.163123 0.503510 0.033 Uiso 1 1 calc R U . . .
C3_6 C 0.1349(2) 0.02024(13) 0.57322(13) 0.0216(5) Uani 1 1 d . . . . .
H3A_6 H 0.135383 -0.018614 0.532858 0.032 Uiso 1 1 calc R U . . .
H3B_6 H 0.053762 0.012311 0.596392 0.032 Uiso 1 1 calc R U . . .
H3C_6 H 0.214690 0.011805 0.609889 0.032 Uiso 1 1 calc R U . . .
C4_6 C 0.1608(2) 0.12480(14) 0.41654(12) 0.0200(5) Uani 1 1 d . . . . .
H4A_6 H 0.073130 0.129328 0.385670 0.030 Uiso 1 1 calc R U . . .
H4B_6 H 0.198502 0.070895 0.410434 0.030 Uiso 1 1 calc R U . . .
H4C_6 H 0.221829 0.166058 0.401752 0.030 Uiso 1 1 calc R U . . .


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_1 N1_2 1.402(3) . ?
B1_1 C3_1 1.548(3) . ?
B1_1 C2_1 1.552(3) . ?
C2_1 N1_3 1.466(2) . ?
C2_1 C3_1 1.545(3) . ?
C2_1 Sn1_5 2.2088(19) . ?
C3_1 N1_4 1.472(2) . ?
C3_1 Sn1_6 2.207(2) . ?
N1_2 C6_2 1.519(3) . ?
N1_2 C2_2 1.519(3) . ?
C2_2 C8_2 1.526(3) . ?
C2_2 C3_2 1.537(3) . ?
C2_2 C7_2 1.537(3) . ?
C3_2 C4_2 1.525(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.530(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.533(3) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 C9_2 1.523(3) . ?
C6_2 C10_2 1.536(3) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N1_3 C6_3 1.464(2) . ?
N1_3 C2_3 1.467(3) . ?
C2_3 C3_3 1.519(3) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 O4_3 1.424(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
O4_3 C5_3 1.427(3) . ?
C5_3 C6_3 1.519(3) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
N1_4 C2_4 1.468(3) . ?
N1_4 C6_4 1.471(3) . ?
C2_4 C3_4 1.516(3) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 O4_4 1.426(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
O4_4 C5_4 1.423(3) . ?
C5_4 C6_4 1.520(3) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
Sn1_5 C4_5 2.146(2) . ?
Sn1_5 C3_5 2.157(2) . ?
Sn1_5 C2_5 2.160(2) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
Sn1_6 C2_6 2.143(2) . ?
Sn1_6 C4_6 2.149(2) . ?
Sn1_6 C3_6 2.171(2) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 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
N1_2 B1_1 C3_1 149.9(2) . . ?
N1_2 B1_1 C2_1 150.3(2) . . ?
C3_1 B1_1 C2_1 59.79(13) . . ?
N1_3 C2_1 C3_1 117.79(16) . . ?
N1_3 C2_1 B1_1 128.57(17) . . ?
C3_1 C2_1 B1_1 59.97(13) . . ?
N1_3 C2_1 Sn1_5 118.30(13) . . ?
C3_1 C2_1 Sn1_5 107.72(13) . . ?
B1_1 C2_1 Sn1_5 109.24(13) . . ?
N1_4 C3_1 C2_1 117.32(16) . . ?
N1_4 C3_1 B1_1 130.02(17) . . ?
C2_1 C3_1 B1_1 60.25(13) . . ?
N1_4 C3_1 Sn1_6 117.09(13) . . ?
C2_1 C3_1 Sn1_6 110.01(13) . . ?
B1_1 C3_1 Sn1_6 108.35(13) . . ?
B1_1 N1_2 C6_2 122.14(17) . . ?
B1_1 N1_2 C2_2 121.72(17) . . ?
C6_2 N1_2 C2_2 116.13(16) . . ?
N1_2 C2_2 C8_2 110.08(17) . . ?
N1_2 C2_2 C3_2 110.67(18) . . ?
C8_2 C2_2 C3_2 106.16(18) . . ?
N1_2 C2_2 C7_2 110.53(18) . . ?
C8_2 C2_2 C7_2 109.93(19) . . ?
C3_2 C2_2 C7_2 109.37(19) . . ?
C4_2 C3_2 C2_2 115.1(2) . . ?
C4_2 C3_2 H3A_2 108.5 . . ?
C2_2 C3_2 H3A_2 108.5 . . ?
C4_2 C3_2 H3B_2 108.5 . . ?
C2_2 C3_2 H3B_2 108.5 . . ?
H3A_2 C3_2 H3B_2 107.5 . . ?
C3_2 C4_2 C5_2 111.00(18) . . ?
C3_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
C3_2 C4_2 H4B_2 109.4 . . ?
C5_2 C4_2 H4B_2 109.4 . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
C4_2 C5_2 C6_2 114.3(2) . . ?
C4_2 C5_2 H5A_2 108.7 . . ?
C6_2 C5_2 H5A_2 108.7 . . ?
C4_2 C5_2 H5B_2 108.7 . . ?
C6_2 C5_2 H5B_2 108.7 . . ?
H5A_2 C5_2 H5B_2 107.6 . . ?
N1_2 C6_2 C9_2 110.47(17) . . ?
N1_2 C6_2 C5_2 110.41(18) . . ?
C9_2 C6_2 C5_2 106.34(18) . . ?
N1_2 C6_2 C10_2 110.68(18) . . ?
C9_2 C6_2 C10_2 109.14(19) . . ?
C5_2 C6_2 C10_2 109.70(18) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_2 C8_2 H8A_2 109.5 . . ?
C2_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 H10A_2 109.5 . . ?
C6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C6_3 N1_3 C2_1 113.74(16) . . ?
C6_3 N1_3 C2_3 107.94(16) . . ?
C2_1 N1_3 C2_3 114.88(16) . . ?
N1_3 C2_3 C3_3 109.78(18) . . ?
N1_3 C2_3 H2A_3 109.7 . . ?
C3_3 C2_3 H2A_3 109.7 . . ?
N1_3 C2_3 H2B_3 109.7 . . ?
C3_3 C2_3 H2B_3 109.7 . . ?
H2A_3 C2_3 H2B_3 108.2 . . ?
O4_3 C3_3 C2_3 111.69(19) . . ?
O4_3 C3_3 H3A_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.3 . . ?
O4_3 C3_3 H3B_3 109.3 . . ?
C2_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 107.9 . . ?
C3_3 O4_3 C5_3 108.99(17) . . ?
O4_3 C5_3 C6_3 111.42(18) . . ?
O4_3 C5_3 H5A_3 109.3 . . ?
C6_3 C5_3 H5A_3 109.3 . . ?
O4_3 C5_3 H5B_3 109.3 . . ?
C6_3 C5_3 H5B_3 109.3 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C6_3 C5_3 110.75(18) . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 108.1 . . ?
C2_4 N1_4 C6_4 108.92(17) . . ?
C2_4 N1_4 C3_1 115.65(16) . . ?
C6_4 N1_4 C3_1 112.40(16) . . ?
N1_4 C2_4 C3_4 110.55(18) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
C3_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
C3_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 108.1 . . ?
O4_4 C3_4 C2_4 111.64(19) . . ?
O4_4 C3_4 H3A_4 109.3 . . ?
C2_4 C3_4 H3A_4 109.3 . . ?
O4_4 C3_4 H3B_4 109.3 . . ?
C2_4 C3_4 H3B_4 109.3 . . ?
H3A_4 C3_4 H3B_4 108.0 . . ?
C5_4 O4_4 C3_4 108.83(18) . . ?
O4_4 C5_4 C6_4 111.29(18) . . ?
O4_4 C5_4 H5A_4 109.4 . . ?
C6_4 C5_4 H5A_4 109.4 . . ?
O4_4 C5_4 H5B_4 109.4 . . ?
C6_4 C5_4 H5B_4 109.4 . . ?
H5A_4 C5_4 H5B_4 108.0 . . ?
N1_4 C6_4 C5_4 111.04(18) . . ?
N1_4 C6_4 H6A_4 109.4 . . ?
C5_4 C6_4 H6A_4 109.4 . . ?
N1_4 C6_4 H6B_4 109.4 . . ?
C5_4 C6_4 H6B_4 109.4 . . ?
H6A_4 C6_4 H6B_4 108.0 . . ?
C4_5 Sn1_5 C3_5 108.67(10) . . ?
C4_5 Sn1_5 C2_5 104.87(10) . . ?
C3_5 Sn1_5 C2_5 103.22(9) . . ?
C4_5 Sn1_5 C2_1 112.60(9) . . ?
C3_5 Sn1_5 C2_1 116.05(8) . . ?
C2_5 Sn1_5 C2_1 110.47(9) . . ?
Sn1_5 C2_5 H2A_5 109.5 . . ?
Sn1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
Sn1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
Sn1_5 C3_5 H3A_5 109.5 . . ?
Sn1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
Sn1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
Sn1_5 C4_5 H4A_5 109.5 . . ?
Sn1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
Sn1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 Sn1_6 C4_6 108.24(9) . . ?
C2_6 Sn1_6 C3_6 108.19(9) . . ?
C4_6 Sn1_6 C3_6 103.49(9) . . ?
C2_6 Sn1_6 C3_1 111.88(8) . . ?
C4_6 Sn1_6 C3_1 115.94(8) . . ?
C3_6 Sn1_6 C3_1 108.55(8) . . ?
Sn1_6 C2_6 H2A_6 109.5 . . ?
Sn1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
Sn1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
Sn1_6 C3_6 H3A_6 109.5 . . ?
Sn1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
Sn1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
Sn1_6 C4_6 H4A_6 109.5 . . ?
Sn1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
Sn1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?

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
N1_2 B1_1 C2_1 N1_3 -74.4(5) . . . . ?
C3_1 B1_1 C2_1 N1_3 103.2(2) . . . . ?
N1_2 B1_1 C2_1 C3_1 -177.6(4) . . . . ?
N1_2 B1_1 C2_1 Sn1_5 82.6(4) . . . . ?
C3_1 B1_1 C2_1 Sn1_5 -99.82(14) . . . . ?
N1_3 C2_1 C3_1 N1_4 116.81(19) . . . . ?
B1_1 C2_1 C3_1 N1_4 -122.58(19) . . . . ?
Sn1_5 C2_1 C3_1 N1_4 -20.2(2) . . . . ?
N1_3 C2_1 C3_1 B1_1 -120.6(2) . . . . ?
Sn1_5 C2_1 C3_1 B1_1 102.41(14) . . . . ?
N1_3 C2_1 C3_1 Sn1_6 -20.4(2) . . . . ?
B1_1 C2_1 C3_1 Sn1_6 100.24(14) . . . . ?
Sn1_5 C2_1 C3_1 Sn1_6 -157.35(8) . . . . ?
N1_2 B1_1 C3_1 N1_4 -80.3(4) . . . . ?
C2_1 B1_1 C3_1 N1_4 102.1(2) . . . . ?
N1_2 B1_1 C3_1 C2_1 177.6(4) . . . . ?
N1_2 B1_1 C3_1 Sn1_6 74.5(4) . . . . ?
C2_1 B1_1 C3_1 Sn1_6 -103.04(14) . . . . ?
C3_1 B1_1 N1_2 C6_2 7.4(5) . . . . ?
C2_1 B1_1 N1_2 C6_2 -176.9(3) . . . . ?
C3_1 B1_1 N1_2 C2_2 -171.2(3) . . . . ?
C2_1 B1_1 N1_2 C2_2 4.6(5) . . . . ?
B1_1 N1_2 C2_2 C8_2 -37.7(3) . . . . ?
C6_2 N1_2 C2_2 C8_2 143.69(18) . . . . ?
B1_1 N1_2 C2_2 C3_2 -154.7(2) . . . . ?
C6_2 N1_2 C2_2 C3_2 26.6(2) . . . . ?
B1_1 N1_2 C2_2 C7_2 83.9(2) . . . . ?
C6_2 N1_2 C2_2 C7_2 -94.7(2) . . . . ?
N1_2 C2_2 C3_2 C4_2 -57.7(3) . . . . ?
C8_2 C2_2 C3_2 C4_2 -177.1(2) . . . . ?
C7_2 C2_2 C3_2 C4_2 64.4(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 27.8(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 30.3(3) . . . . ?
B1_1 N1_2 C6_2 C9_2 -33.1(3) . . . . ?
C2_2 N1_2 C6_2 C9_2 145.50(18) . . . . ?
B1_1 N1_2 C6_2 C5_2 -150.4(2) . . . . ?
C2_2 N1_2 C6_2 C5_2 28.2(2) . . . . ?
B1_1 N1_2 C6_2 C10_2 87.9(2) . . . . ?
C2_2 N1_2 C6_2 C10_2 -93.5(2) . . . . ?
C4_2 C5_2 C6_2 N1_2 -59.7(3) . . . . ?
C4_2 C5_2 C6_2 C9_2 -179.60(19) . . . . ?
C4_2 C5_2 C6_2 C10_2 62.5(3) . . . . ?
C3_1 C2_1 N1_3 C6_3 -90.7(2) . . . . ?
B1_1 C2_1 N1_3 C6_3 -163.1(2) . . . . ?
Sn1_5 C2_1 N1_3 C6_3 41.7(2) . . . . ?
C3_1 C2_1 N1_3 C2_3 144.17(18) . . . . ?
B1_1 C2_1 N1_3 C2_3 71.8(3) . . . . ?
Sn1_5 C2_1 N1_3 C2_3 -83.41(19) . . . . ?
C6_3 N1_3 C2_3 C3_3 57.6(2) . . . . ?
C2_1 N1_3 C2_3 C3_3 -174.29(18) . . . . ?
N1_3 C2_3 C3_3 O4_3 -60.1(3) . . . . ?
C2_3 C3_3 O4_3 C5_3 59.0(3) . . . . ?
C3_3 O4_3 C5_3 C6_3 -57.9(3) . . . . ?
C2_1 N1_3 C6_3 C5_3 173.94(17) . . . . ?
C2_3 N1_3 C6_3 C5_3 -57.3(2) . . . . ?
O4_3 C5_3 C6_3 N1_3 58.7(3) . . . . ?
C2_1 C3_1 N1_4 C2_4 134.67(19) . . . . ?
B1_1 C3_1 N1_4 C2_4 61.9(3) . . . . ?
Sn1_6 C3_1 N1_4 C2_4 -91.16(18) . . . . ?
C2_1 C3_1 N1_4 C6_4 -99.4(2) . . . . ?
B1_1 C3_1 N1_4 C6_4 -172.2(2) . . . . ?
Sn1_6 C3_1 N1_4 C6_4 34.8(2) . . . . ?
C6_4 N1_4 C2_4 C3_4 54.9(2) . . . . ?
C3_1 N1_4 C2_4 C3_4 -177.45(18) . . . . ?
N1_4 C2_4 C3_4 O4_4 -58.9(3) . . . . ?
C2_4 C3_4 O4_4 C5_4 60.0(2) . . . . ?
C3_4 O4_4 C5_4 C6_4 -59.4(2) . . . . ?
C2_4 N1_4 C6_4 C5_4 -54.8(2) . . . . ?
C3_1 N1_4 C6_4 C5_4 175.73(18) . . . . ?
O4_4 C5_4 C6_4 N1_4 58.2(3) . . . . ?


