# Supplementary Information (SI) for Chemical Science.
# 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_3OTMS
_database_code_depnum_ccdc_archive 'CCDC 2453528'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_creation_date             2023-08-08
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C14 H17 B N2 O S Si'
_chemical_formula_sum            'C14 H17 B N2 O S Si'
_chemical_formula_weight         300.25
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'
S S 0.3331 0.5567 '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                   8.77130(10)
_cell_length_b                   9.38310(10)
_cell_length_c                   10.18550(10)
_cell_angle_alpha                84.2310(10)
_cell_angle_beta                 69.7730(10)
_cell_angle_gamma                75.2450(10)
_cell_volume                     760.580(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11359
_cell_measurement_theta_min      4.6040
_cell_measurement_theta_max      74.7770

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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
2 0 1 0.0801
-5 -4 -1 0.0638
0 -6 2 0.0534
-1 -4 -5 0.0516
4 -2 0 0.0661
-5 0 -3 0.0642
1 -3 5 0.0641
-5 -2 0 0.0607
0 -6 -2 0.0423
-1 3 -5 0.0295
5 2 -1 0.0701
-1 5 -2 0.0185
0 5 2 0.0255
2 1 7 0.0570
-4 -2 -6 0.0618

_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.839
_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     26.00  56.00   0.50    0.05    --   14.00  60.00 175.52   60
  2  ω     30.00  56.00   0.50    0.05    --   18.00  60.00  69.14   52
  3  ω     51.00  86.00   0.50    0.05    --   38.00  52.00  98.65   70
  4  ω     26.00  60.00   0.50    0.05    --   14.00  59.00  16.43   68
  5  ω     30.00  56.00   0.50    0.05    --   18.00  60.00-121.26   52
  6  ω     40.00  75.00   0.50    0.05    --   26.00  51.00 -92.32   70
  7  ω     39.00  74.00   0.50    0.05    --   26.00  52.00 -50.28   70
  8  ω     48.00 135.00   0.50    0.05    --   84.34  15.00  90.00  174
  9  ω     37.00  98.00   0.50    0.05    --   84.34-120.00  23.00  122
 10  ω     25.00  95.00   0.50    0.05    --   71.46-120.00  23.00  140
 11  ω     29.00  98.00   0.50    0.05    --   76.32-120.00  23.00  138
 12  ω     34.00  84.00   0.50    0.05    --   76.32 -95.00  60.00  100
 13  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 120.00  100
 14  ω     16.00  83.00   0.50    0.05    --   58.75-120.00  23.00  134
 15  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  30.00  100
 16  ω     29.00  79.00   0.50    0.05    --   71.46 -95.00 -30.00  100
 17  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -60.00  100
 18  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00  100
 19  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  90.00  100
 20  ω     34.00  84.00   0.50    0.05    --   76.32 -95.00-150.00  100
 21  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-150.00  100
 22  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-180.00  100
 23  ω     48.00 135.00   0.50    0.05    --   84.34  15.00-180.00  174
 24  ω    -98.00 -22.00   0.50    0.05    --  -69.85 126.00-150.00  152
 25  ω    -88.00 -14.00   0.50    0.05    --  -60.36 126.00   0.00  148
 26  ω    -40.00  -8.00   0.50    0.05    --  -18.00 118.00  34.66   64
 27  ω    -84.00 -13.00   0.50    0.05    --  -60.36 120.00 106.00  142
 28  ω    -98.00 -29.00   0.50    0.05    --  -76.37 120.00 106.00  138
 29  ω    -93.00 -23.00   0.50    0.05    --  -69.85 120.00 106.00  140
 30  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  60.00  122
 31  ω    -86.00 -51.00   0.50    0.05    --  -38.00 -52.00  10.42   70
 32  ω   -100.00 -63.00   0.50    0.05    --  -50.00 -44.00 -46.54   74
 33  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00  41.42   68
 34  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -55.00  59.76   70
 35  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00 107.93   70
 36  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -55.00 143.69   70
 37  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -53.00 173.98   70
 38  ω    -83.00 -47.00   0.50    0.05    --  -34.00 -46.00  91.23   72
 39  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00  14.94   70
 40  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 -19.64   70
 41  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00 -47.48   70
 42  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -48.00 -66.28   70
 43  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -50.00-173.55   70
 44  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00  76.70   70
 45  ω   -114.00 -79.00   0.50    0.05    --  -66.00 -52.00-105.94   70
 46  ω   -121.00 -81.00   0.50    0.05    --  -70.00 -37.00-159.19   80
 47  ω   -124.00 -87.00   0.50    0.05    --  -74.00 -45.00-177.78   74
 48  ω   -130.00 -91.00   0.50    0.05    --  -79.50 -40.00 -89.13   78
 49  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00   0.75   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0229074000
_diffrn_orient_matrix_UB_12      -0.1468378000
_diffrn_orient_matrix_UB_13      -0.0680226000
_diffrn_orient_matrix_UB_21      0.0838322000
_diffrn_orient_matrix_UB_22      0.0639223000
_diffrn_orient_matrix_UB_23      -0.1448314000
_diffrn_orient_matrix_UB_31      0.1718790000
_diffrn_orient_matrix_UB_32      -0.0564330000
_diffrn_orient_matrix_UB_33      0.0195995000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            14132
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.627
_diffrn_reflns_theta_max         74.756
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2974
_reflns_number_gt                2877
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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)+(0.0468P)²+0.3250P] 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         2974
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
_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
S001 S 0.85064(4) 0.50433(4) 0.88706(4) 0.02589(12) Uani 1 1 d . . . . .
B1_1 B 0.46657(19) 0.46397(16) 0.77322(16) 0.0181(3) Uani 1 1 d . . . . .
N1_1 N 0.41853(14) 0.61556(12) 0.72745(12) 0.0173(2) Uani 1 1 d . . . . .
C1_1 C 0.62033(17) 0.69390(15) 0.77691(14) 0.0207(3) Uani 1 1 d . . . . .
H1_1 H 0.673652 0.769867 0.778101 0.025 Uiso 1 1 calc R U . . .
N2_1 N 0.49382(14) 0.72710(12) 0.73201(12) 0.0200(2) Uani 1 1 d . . . . .
C3_1 C 0.61374(17) 0.43309(15) 0.82849(14) 0.0196(3) Uani 1 1 d . . . . .
C4_1 C 0.69720(18) 0.30442(16) 0.88656(15) 0.0238(3) Uani 1 1 d . . . . .
H4_1 H 0.666756 0.212545 0.898913 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.82446(19) 0.32756(17) 0.92211(16) 0.0279(3) Uani 1 1 d . . . . .
H5_1 H 0.892106 0.253543 0.962274 0.033 Uiso 1 1 calc R U . . .
C2_1 C 0.68438(17) 0.55039(15) 0.82460(14) 0.0197(3) Uani 1 1 d . . . . .
Si1_2 Si 0.38123(4) 0.19383(4) 0.74992(4) 0.01787(12) Uani 1 1 d . . . . .
C2_2 C 0.30133(19) 0.11397(16) 0.92859(15) 0.0257(3) Uani 1 1 d . . . . .
H2A_2 H 0.298163 0.011526 0.921122 0.039 Uiso 1 1 calc R U . . .
H2B_2 H 0.188408 0.171322 0.977602 0.039 Uiso 1 1 calc R U . . .
H2C_2 H 0.375421 0.117099 0.980970 0.039 Uiso 1 1 calc R U . . .
C3_2 C 0.24394(19) 0.19533(16) 0.64682(16) 0.0250(3) Uani 1 1 d . . . . .
H3A_2 H 0.292602 0.233054 0.552189 0.037 Uiso 1 1 calc R U . . .
H3B_2 H 0.133353 0.258874 0.692093 0.037 Uiso 1 1 calc R U . . .
H3C_2 H 0.233068 0.094858 0.641510 0.037 Uiso 1 1 calc R U . . .
C1_2 C 0.59503(19) 0.08659(16) 0.65604(17) 0.0277(3) Uani 1 1 d . . . . .
H1A_2 H 0.642353 0.137170 0.567903 0.042 Uiso 1 1 calc R U . . .
H1B_2 H 0.590203 -0.011932 0.636238 0.042 Uiso 1 1 calc R U . . .
H1C_2 H 0.665562 0.077843 0.714331 0.042 Uiso 1 1 calc R U . . .
O1_2 O 0.37889(12) 0.36727(10) 0.76462(10) 0.0215(2) Uani 1 1 d . . . . .
C1_3 C 0.27832(16) 0.67108(14) 0.67909(14) 0.0178(3) Uani 1 1 d . . . . .
C2_3 C 0.25364(17) 0.59445(15) 0.58117(14) 0.0201(3) Uani 1 1 d . . . . .
H2_3 H 0.327892 0.502744 0.547286 0.024 Uiso 1 1 calc R U . . .
C3_3 C 0.11974(18) 0.65254(16) 0.53294(15) 0.0233(3) Uani 1 1 d . . . . .
H3_3 H 0.102481 0.600023 0.466322 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.01112(18) 0.78699(16) 0.58170(16) 0.0245(3) Uani 1 1 d . . . . .
H4_3 H -0.079714 0.826695 0.548101 0.029 Uiso 1 1 calc R U . . .
C5_3 C 0.03606(18) 0.86275(15) 0.67957(15) 0.0238(3) Uani 1 1 d . . . . .
H5_3 H -0.038033 0.954638 0.713063 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.16852(17) 0.80531(14) 0.72898(15) 0.0204(3) Uani 1 1 d . . . . .
H6_3 H 0.184390 0.857341 0.796716 0.024 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
S001 C5_1 1.7175(16) . ?
S001 C2_1 1.7273(14) . ?
B1_1 O1_2 1.3566(18) . ?
B1_1 N1_1 1.4544(18) . ?
B1_1 C3_1 1.532(2) . ?
N1_1 N2_1 1.3844(15) . ?
N1_1 C1_3 1.4378(17) . ?
C1_1 N2_1 1.2976(18) . ?
C1_1 C2_1 1.4271(19) . ?
C1_1 H1_1 0.9500 . ?
C3_1 C2_1 1.385(2) . ?
C3_1 C4_1 1.4315(18) . ?
C4_1 C5_1 1.358(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
Si1_2 O1_2 1.6435(10) . ?
Si1_2 C3_2 1.8482(15) . ?
Si1_2 C1_2 1.8537(15) . ?
Si1_2 C2_2 1.8644(15) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_3 C2_3 1.3898(19) . ?
C1_3 C6_3 1.3944(18) . ?
C2_3 C3_3 1.392(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.390(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.385(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.387(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?

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
C5_1 S001 C2_1 90.51(7) . . ?
O1_2 B1_1 N1_1 118.46(12) . . ?
O1_2 B1_1 C3_1 127.27(12) . . ?
N1_1 B1_1 C3_1 114.27(12) . . ?
N2_1 N1_1 C1_3 110.94(10) . . ?
N2_1 N1_1 B1_1 125.18(11) . . ?
C1_3 N1_1 B1_1 123.78(11) . . ?
N2_1 C1_1 C2_1 124.09(13) . . ?
N2_1 C1_1 H1_1 118.0 . . ?
C2_1 C1_1 H1_1 118.0 . . ?
C1_1 N2_1 N1_1 117.89(11) . . ?
C2_1 C3_1 C4_1 110.58(13) . . ?
C2_1 C3_1 B1_1 116.33(12) . . ?
C4_1 C3_1 B1_1 133.08(13) . . ?
C5_1 C4_1 C3_1 112.87(13) . . ?
C5_1 C4_1 H4_1 123.6 . . ?
C3_1 C4_1 H4_1 123.6 . . ?
C4_1 C5_1 S001 113.10(11) . . ?
C4_1 C5_1 H5_1 123.4 . . ?
S001 C5_1 H5_1 123.4 . . ?
C3_1 C2_1 C1_1 122.18(13) . . ?
C3_1 C2_1 S001 112.92(10) . . ?
C1_1 C2_1 S001 124.88(11) . . ?
O1_2 Si1_2 C3_2 105.96(6) . . ?
O1_2 Si1_2 C1_2 111.25(6) . . ?
C3_2 Si1_2 C1_2 109.27(7) . . ?
O1_2 Si1_2 C2_2 108.69(6) . . ?
C3_2 Si1_2 C2_2 111.66(7) . . ?
C1_2 Si1_2 C2_2 109.95(7) . . ?
Si1_2 C2_2 H2A_2 109.5 . . ?
Si1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
Si1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
Si1_2 C3_2 H3A_2 109.5 . . ?
Si1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
Si1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
Si1_2 C1_2 H1A_2 109.5 . . ?
Si1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
Si1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
B1_1 O1_2 Si1_2 146.31(10) . . ?
C2_3 C1_3 C6_3 119.89(13) . . ?
C2_3 C1_3 N1_1 120.82(12) . . ?
C6_3 C1_3 N1_1 119.27(12) . . ?
C1_3 C2_3 C3_3 119.76(13) . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C4_3 C3_3 C2_3 120.37(13) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C5_3 C4_3 C3_3 119.64(13) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 120.43(13) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 119.91(13) . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?

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
O1_2 B1_1 N1_1 N2_1 178.85(11) . . . . ?
C3_1 B1_1 N1_1 N2_1 -0.49(19) . . . . ?
O1_2 B1_1 N1_1 C1_3 2.9(2) . . . . ?
C3_1 B1_1 N1_1 C1_3 -176.48(11) . . . . ?
C2_1 C1_1 N2_1 N1_1 -1.4(2) . . . . ?
C1_3 N1_1 N2_1 C1_1 178.45(11) . . . . ?
B1_1 N1_1 N2_1 C1_1 2.0(2) . . . . ?
O1_2 B1_1 C3_1 C2_1 179.10(13) . . . . ?
N1_1 B1_1 C3_1 C2_1 -1.63(18) . . . . ?
O1_2 B1_1 C3_1 C4_1 -1.4(3) . . . . ?
N1_1 B1_1 C3_1 C4_1 177.88(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.55(18) . . . . ?
B1_1 C3_1 C4_1 C5_1 179.91(14) . . . . ?
C3_1 C4_1 C5_1 S001 -0.23(17) . . . . ?
C2_1 S001 C5_1 C4_1 0.72(12) . . . . ?
C4_1 C3_1 C2_1 C1_1 -177.29(12) . . . . ?
B1_1 C3_1 C2_1 C1_1 2.33(19) . . . . ?
C4_1 C3_1 C2_1 S001 1.09(15) . . . . ?
B1_1 C3_1 C2_1 S001 -179.29(9) . . . . ?
N2_1 C1_1 C2_1 C3_1 -0.9(2) . . . . ?
N2_1 C1_1 C2_1 S001 -179.04(11) . . . . ?
C5_1 S001 C2_1 C3_1 -1.04(11) . . . . ?
C5_1 S001 C2_1 C1_1 177.29(13) . . . . ?
N1_1 B1_1 O1_2 Si1_2 154.31(13) . . . . ?
C3_1 B1_1 O1_2 Si1_2 -26.5(3) . . . . ?
C3_2 Si1_2 O1_2 B1_1 -146.77(17) . . . . ?
C1_2 Si1_2 O1_2 B1_1 -28.11(19) . . . . ?
C2_2 Si1_2 O1_2 B1_1 93.09(18) . . . . ?
N2_1 N1_1 C1_3 C2_3 135.87(12) . . . . ?
B1_1 N1_1 C1_3 C2_3 -47.64(18) . . . . ?
N2_1 N1_1 C1_3 C6_3 -42.58(16) . . . . ?
B1_1 N1_1 C1_3 C6_3 133.91(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.3(2) . . . . ?
N1_1 C1_3 C2_3 C3_3 -178.14(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.6(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.7(2) . . . . ?
N1_1 C1_3 C6_3 C5_3 177.75(12) . . . . ?


####################################################################### 
# 
# 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_3Ph
_database_code_depnum_ccdc_archive 'CCDC 2453529'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4n (K.Radacki, 2005-23)'
_audit_creation_date             2023-09-28
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C17 H13 B N2 S'
_chemical_formula_sum            'C17 H13 B N2 S'
_chemical_formula_weight         288.16
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'
S S 0.3331 0.5567 '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                   11.1933(2)
_cell_length_b                   9.5312(2)
_cell_length_c                   13.9740(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.575(2)
_cell_angle_gamma                90
_cell_volume                     1460.51(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10443
_cell_measurement_theta_min      3.2510
_cell_measurement_theta_max      73.5990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 0.0770
-2 2 1 0.0799
0 1 2 0.0383
0 -1 -2 0.0506
2 -1 1 0.1359
-2 1 -1 0.1105
-2 1 -2 0.1040
2 -1 2 0.1187
0 0 1 0.0333
0 1 -2 0.0508
2 1 0 0.1402
1 -1 -2 0.0860
0 -2 -1 0.0226
0 -1 1 0.0295
-1 -2 0 0.0409
2 0 -1 0.1523
0 2 1 0.0325

_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.895
_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     42.00  92.00   0.50    0.20    --   84.34 -95.00 120.00  100
  2  ω   -129.00 -93.00   0.50    0.20    --  -79.50 -48.00 -73.04   72
  3  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -51.00 -14.77   70
  4  ω   -115.00 -80.00   0.50    0.20    --  -66.00 -50.00 -53.62   70
  5  ω     38.00  99.00   0.50    0.20    --   84.34-124.00  65.00  122
  6  ω     34.00  60.00   0.50    0.20    --   22.00  58.00 -67.20   52
  7  ω     51.00  86.00   0.50    0.20    --   38.00  52.00   3.08   70
  8  ω     64.00  99.00   0.50    0.20    --   50.00  49.00-178.30   70
  9  ω   -115.00 -80.00   0.50    0.20    --  -66.00 -50.00 152.71   70
 10  ω   -110.00 -75.00   0.50    0.20    --  -62.00 -52.00  48.42   70
 11  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00-150.00  150
 12  ω   -120.00 -86.00   0.50    0.20    --  -74.00 -59.00  25.87   68
 13  ω    -87.00 -52.00   0.50    0.20    --  -38.00 -50.00  57.84   70
 14  ω   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00  16.75   68
 15  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -52.00  54.58   70
 16  ω    -94.00 -59.00   0.50    0.20    --  -46.00 -51.00-155.64   70
 17  ω   -130.00 -91.00   0.50    0.20    --  -79.50 -41.00-123.17   78
 18  ω   -115.00 -80.00   0.50    0.20    --  -66.00 -47.00-119.79   70
 19  ω     34.00  60.00   0.50    0.20    --   22.00  57.00 -11.30   52
 20  ω     19.00  84.00   0.50    0.20    --   58.15-124.00  65.00  130
 21  ω     63.00  98.00   0.50    0.20    --   50.00  52.00 130.74   70
 22  ω   -128.00 -90.00   0.50    0.20    --  -78.00 -43.00  85.24   76
 23  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00 -90.00  100
 24  ω    -99.00 -30.00   0.50    0.20    --  -76.37 124.00 144.00  138
 25  ω     34.00  84.00   0.50    0.20    --   76.32 -95.00  90.00  100
 26  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00-180.00  100
 27  ω    -95.00 -23.00   0.50    0.20    --  -69.54 124.00 144.00  144
 28  ω     30.00 100.00   0.50    0.20    --   76.32-124.00  65.00  140
 29  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00  90.00  100
 30  ω   -121.00 -81.00   0.50    0.20    --  -70.00 -38.00 163.54   80
 31  ω    -86.00 -13.00   0.50    0.20    --  -60.16 124.00 144.00  146
 32  ω   -124.00 -89.00   0.50    0.20    --  -78.00 -61.00-140.69   70
 33  ω   -117.00 -83.00   0.50    0.20    --  -70.00 -55.00 129.59   68
 34  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00 -90.00  150
 35  ω     24.00  97.00   0.50    0.20    --   71.06-124.00  65.00  146
 36  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00  60.00  100
 37  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00  90.00  150
 38  ω   -125.00-100.00   0.50    0.20    --  -79.50-139.00 -21.15   50
 39  ω   -127.00 -89.00   0.50    0.20    --  -79.50-128.00 -49.01   76
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0982992000
_diffrn_orient_matrix_UB_12      -0.0406191000
_diffrn_orient_matrix_UB_13      0.0579422000
_diffrn_orient_matrix_UB_21      -0.0341850000
_diffrn_orient_matrix_UB_22      0.1558410000
_diffrn_orient_matrix_UB_23      0.0063470000
_diffrn_orient_matrix_UB_31      -0.0944455000
_diffrn_orient_matrix_UB_32      -0.0141721000
_diffrn_orient_matrix_UB_33      -0.0961848000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            19282
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.633
_diffrn_reflns_theta_max         74.715
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2851
_reflns_number_gt                2581
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_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)+(0.0724P)²+0.8215P] 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         2851
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_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
S001 S 0.74325(4) 0.44473(6) 0.87409(4) 0.04216(19) Uani 1 1 d . . . . .
B1 B 0.4435(2) 0.5793(2) 0.68579(16) 0.0330(5) Uani 1 1 d . . . . .
N002 N 0.41138(14) 0.45003(16) 0.63637(12) 0.0323(4) Uani 1 1 d . . . . .
N003 N 0.47553(15) 0.32502(17) 0.65275(12) 0.0347(4) Uani 1 1 d . . . . .
C004 C 0.57453(18) 0.3248(2) 0.72077(14) 0.0349(4) Uani 1 1 d . . . . .
H004 H 0.620492 0.240519 0.731746 0.042 Uiso 1 1 calc R U . . .
C005 C 0.30439(17) 0.4318(2) 0.56060(14) 0.0319(4) Uani 1 1 d . . . . .
C006 C 0.20340(18) 0.3636(2) 0.58123(15) 0.0359(4) Uani 1 1 d . . . . .
H006 H 0.205223 0.327174 0.644793 0.043 Uiso 1 1 calc R U . . .
C007 C 0.23725(17) 0.7216(2) 0.65361(14) 0.0339(4) Uani 1 1 d . . . . .
H007 H 0.194260 0.636444 0.657096 0.041 Uiso 1 1 calc R U . . .
C008 C 0.36503(18) 0.7171(2) 0.66296(14) 0.0346(4) Uani 1 1 d . . . . .
C009 C 0.61743(18) 0.4436(2) 0.77932(15) 0.0369(5) Uani 1 1 d . . . . .
C00A C 0.62009(18) 0.6730(2) 0.83409(15) 0.0394(5) Uani 1 1 d . . . . .
H00A H 0.593538 0.767375 0.836568 0.047 Uiso 1 1 calc R U . . .
C00B C 0.17227(19) 0.8464(2) 0.63948(15) 0.0375(5) Uani 1 1 d . . . . .
H00B H 0.086220 0.845787 0.633496 0.045 Uiso 1 1 calc R U . . .
C00C C 0.09771(19) 0.4007(2) 0.41633(15) 0.0376(4) Uani 1 1 d . . . . .
H00C H 0.026256 0.391171 0.366963 0.045 Uiso 1 1 calc R U . . .
C00D C 0.30339(18) 0.4830(2) 0.46763(15) 0.0359(4) Uani 1 1 d . . . . .
H00D H 0.373243 0.528777 0.453479 0.043 Uiso 1 1 calc R U . . .
C00E C 0.10006(19) 0.3485(2) 0.50926(15) 0.0379(5) Uani 1 1 d . . . . .
H00E H 0.030421 0.302322 0.523411 0.045 Uiso 1 1 calc R U . . .
C00F C 0.19972(19) 0.4669(2) 0.39557(15) 0.0379(5) Uani 1 1 d . . . . .
H00F H 0.198504 0.501405 0.331599 0.045 Uiso 1 1 calc R U . . .
C00G C 0.55939(18) 0.5721(2) 0.76532(14) 0.0357(4) Uani 1 1 d . . . . .
C00H C 0.4228(2) 0.8466(2) 0.65701(15) 0.0407(5) Uani 1 1 d . . . . .
H00H H 0.508855 0.848217 0.663125 0.049 Uiso 1 1 calc R U . . .
C00I C 0.2332(2) 0.9719(2) 0.63412(15) 0.0426(5) Uani 1 1 d . . . . .
H00I H 0.189124 1.057697 0.624717 0.051 Uiso 1 1 calc R U . . .
C00J C 0.3595(2) 0.9715(2) 0.64263(16) 0.0441(5) Uani 1 1 d . . . . .
H00J H 0.401879 1.056984 0.638541 0.053 Uiso 1 1 calc R U . . .
C00K C 0.7196(2) 0.6201(3) 0.89554(16) 0.0450(5) Uani 1 1 d . . . . .
H00K H 0.770537 0.673682 0.944835 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
S001 C00K 1.728(3) . ?
S001 C009 1.729(2) . ?
B1 N002 1.423(3) . ?
B1 C00G 1.531(3) . ?
B1 C008 1.577(3) . ?
N002 N003 1.386(2) . ?
N002 C005 1.441(2) . ?
N003 C004 1.307(3) . ?
C004 C009 1.423(3) . ?
C004 H004 0.9500 . ?
C005 C006 1.384(3) . ?
C005 C00D 1.386(3) . ?
C006 C00E 1.380(3) . ?
C006 H006 0.9500 . ?
C007 C00B 1.387(3) . ?
C007 C008 1.411(3) . ?
C007 H007 0.9500 . ?
C008 C00H 1.404(3) . ?
C009 C00G 1.382(3) . ?
C00A C00K 1.360(3) . ?
C00A C00G 1.431(3) . ?
C00A H00A 0.9500 . ?
C00B C00I 1.387(3) . ?
C00B H00B 0.9500 . ?
C00C C00F 1.385(3) . ?
C00C C00E 1.386(3) . ?
C00C H00C 0.9500 . ?
C00D C00F 1.384(3) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00H C00J 1.379(3) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.396(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?

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
C00K S001 C009 90.53(10) . . ?
N002 B1 C00G 114.14(18) . . ?
N002 B1 C008 123.12(18) . . ?
C00G B1 C008 122.71(18) . . ?
N003 N002 B1 126.29(17) . . ?
N003 N002 C005 110.15(15) . . ?
B1 N002 C005 123.56(16) . . ?
C004 N003 N002 117.16(17) . . ?
N003 C004 C009 123.80(18) . . ?
N003 C004 H004 118.1 . . ?
C009 C004 H004 118.1 . . ?
C006 C005 C00D 120.50(18) . . ?
C006 C005 N002 119.78(17) . . ?
C00D C005 N002 119.72(17) . . ?
C00E C006 C005 119.83(18) . . ?
C00E C006 H006 120.1 . . ?
C005 C006 H006 120.1 . . ?
C00B C007 C008 122.18(19) . . ?
C00B C007 H007 118.9 . . ?
C008 C007 H007 118.9 . . ?
C00H C008 C007 115.97(19) . . ?
C00H C008 B1 119.98(18) . . ?
C007 C008 B1 123.92(18) . . ?
C00G C009 C004 121.95(19) . . ?
C00G C009 S001 112.99(16) . . ?
C004 C009 S001 125.07(16) . . ?
C00K C00A C00G 113.2(2) . . ?
C00K C00A H00A 123.4 . . ?
C00G C00A H00A 123.4 . . ?
C00I C00B C007 119.9(2) . . ?
C00I C00B H00B 120.1 . . ?
C007 C00B H00B 120.1 . . ?
C00F C00C C00E 119.88(19) . . ?
C00F C00C H00C 120.1 . . ?
C00E C00C H00C 120.1 . . ?
C00F C00D C005 119.40(18) . . ?
C00F C00D H00D 120.3 . . ?
C005 C00D H00D 120.3 . . ?
C006 C00E C00C 120.08(19) . . ?
C006 C00E H00E 120.0 . . ?
C00C C00E H00E 120.0 . . ?
C00D C00F C00C 120.28(19) . . ?
C00D C00F H00F 119.9 . . ?
C00C C00F H00F 119.9 . . ?
C009 C00G C00A 110.74(19) . . ?
C009 C00G B1 116.60(19) . . ?
C00A C00G B1 132.59(19) . . ?
C00J C00H C008 122.6(2) . . ?
C00J C00H H00H 118.7 . . ?
C008 C00H H00H 118.7 . . ?
C00B C00I C00J 119.6(2) . . ?
C00B C00I H00I 120.2 . . ?
C00J C00I H00I 120.2 . . ?
C00H C00J C00I 119.8(2) . . ?
C00H C00J H00J 120.1 . . ?
C00I C00J H00J 120.1 . . ?
C00A C00K S001 112.56(17) . . ?
C00A C00K H00K 123.7 . . ?
S001 C00K H00K 123.7 . . ?

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
C00G B1 N002 N003 -1.4(3) . . . . ?
C008 B1 N002 N003 -179.77(16) . . . . ?
C00G B1 N002 C005 178.49(16) . . . . ?
C008 B1 N002 C005 0.1(3) . . . . ?
B1 N002 N003 C004 0.8(3) . . . . ?
C005 N002 N003 C004 -179.14(16) . . . . ?
N002 N003 C004 C009 1.5(3) . . . . ?
N003 N002 C005 C006 76.4(2) . . . . ?
B1 N002 C005 C006 -103.5(2) . . . . ?
N003 N002 C005 C00D -103.7(2) . . . . ?
B1 N002 C005 C00D 76.4(2) . . . . ?
C00D C005 C006 C00E -1.2(3) . . . . ?
N002 C005 C006 C00E 178.73(17) . . . . ?
C00B C007 C008 C00H -0.1(3) . . . . ?
C00B C007 C008 B1 175.91(18) . . . . ?
N002 B1 C008 C00H -137.4(2) . . . . ?
C00G B1 C008 C00H 44.3(3) . . . . ?
N002 B1 C008 C007 46.7(3) . . . . ?
C00G B1 C008 C007 -131.5(2) . . . . ?
N003 C004 C009 C00G -3.0(3) . . . . ?
N003 C004 C009 S001 176.40(15) . . . . ?
C00K S001 C009 C00G -0.42(16) . . . . ?
C00K S001 C009 C004 -179.87(18) . . . . ?
C008 C007 C00B C00I 0.0(3) . . . . ?
C006 C005 C00D C00F 0.8(3) . . . . ?
N002 C005 C00D C00F -179.10(17) . . . . ?
C005 C006 C00E C00C 0.5(3) . . . . ?
C00F C00C C00E C006 0.6(3) . . . . ?
C005 C00D C00F C00C 0.3(3) . . . . ?
C00E C00C C00F C00D -1.0(3) . . . . ?
C004 C009 C00G C00A 179.49(17) . . . . ?
S001 C009 C00G C00A 0.0(2) . . . . ?
C004 C009 C00G B1 2.1(3) . . . . ?
S001 C009 C00G B1 -177.35(13) . . . . ?
C00K C00A C00G C009 0.5(2) . . . . ?
C00K C00A C00G B1 177.4(2) . . . . ?
N002 B1 C00G C009 -0.1(3) . . . . ?
C008 B1 C00G C009 178.28(18) . . . . ?
N002 B1 C00G C00A -176.8(2) . . . . ?
C008 B1 C00G C00A 1.6(3) . . . . ?
C007 C008 C00H C00J -0.2(3) . . . . ?
B1 C008 C00H C00J -176.3(2) . . . . ?
C007 C00B C00I C00J 0.2(3) . . . . ?
C008 C00H C00J C00I 0.5(3) . . . . ?
C00B C00I C00J C00H -0.5(3) . . . . ?
C00G C00A C00K S001 -0.9(2) . . . . ?
C009 S001 C00K C00A 0.73(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_4OH
_database_code_depnum_ccdc_archive 'CCDC 2453530'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6d (K.Radacki, 2005-25)'
_audit_creation_date             2025-04-15
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C14 H13 B N2 O'
_chemical_formula_sum            'C14 H13 B N2 O'
_chemical_formula_weight         236.07
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      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                   10.7572(2)
_cell_length_b                   10.8505(2)
_cell_length_c                   11.0433(3)
_cell_angle_alpha                76.604(2)
_cell_angle_beta                 70.642(2)
_cell_angle_gamma                74.681(2)
_cell_volume                     1158.10(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18062
_cell_measurement_theta_min      4.2710
_cell_measurement_theta_max      73.7300

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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 7 2 0.1472
-3 -7 -1 0.1307
4 2 -3 0.2052
3 -3 -5 0.2205
-4 -2 4 0.2744
-3 3 5 0.2374
6 0 6 0.0193
-6 0 -5 0.0230

_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.967
_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     37.00  93.00   0.50    0.05    --   82.28-112.00-150.00  112
  2  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00   0.00  100
  3  ω     46.00 133.00   0.50    0.05    --   82.28  15.00-120.00  174
  4  ω     46.00 133.00   0.50    0.05    --   82.28  15.00-180.00  174
  5  ω     46.00 133.00   0.50    0.05    --   82.28  15.00-180.00  174
  6  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 -90.00  100
  7  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 150.00  100
  8  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 120.00  100
  9  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00  60.00  100
 10  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00  90.00  100
 11  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00  30.00  100
 12  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 -30.00  100
 13  ω     29.00  79.00   0.50    0.05    --   71.30 -95.00-120.00  100
 14  ω    -98.00 -33.00   0.50    0.05    --  -79.50 119.00 -85.43  130
 15  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00-159.24  128
 16  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00  48.84  128
 17  ω    -96.00 -34.00   0.50    0.05    --  -79.50 114.00  66.84  124
 18  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 114.18  130
 19  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 179.79  128
 20  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 134.71  130
 21  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 134.71  130
 22  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00   0.00  124
 23  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00 -30.00  124
 24  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00 -90.00  124
 25  ω    -31.00  -3.00   0.50    0.05    --  -14.00 109.00 -35.21   56
 26  ω    -78.00 -43.00   0.50    0.05    --  -30.00 -52.00  35.03   70
 27  ω    -91.00 -56.00   0.50    0.05    --  -42.00 -49.00 107.86   70
 28  ω    -86.00 -51.00   0.50    0.05    --  -38.00 -51.00 177.24   70
 29  ω    -74.00 -39.00   0.50    0.05    --  -26.00 -51.00 -89.23   70
 30  ω    -96.00 -59.00   0.50    0.05    --  -46.00 -44.00-113.77   74
 31  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00 -82.25   60
 32  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00-162.96   68
 33  ω   -126.00 -91.00   0.50    0.05    --  -79.50 -59.00  17.20   70
 34  ω   -117.00 -84.00   0.50    0.05    --  -70.00 -57.00 -31.67   66
 35  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00  79.61   68
 36  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00  65.83   70
 37  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -58.00  92.48   70
 38  ω   -124.00 -89.00   0.50    0.05    --  -78.00 -61.00 173.19   70
 39  ω   -125.00 -90.00   0.50    0.05    --  -78.00 -55.00 134.68   70
 40  ω   -117.00 -85.00   0.50    0.05    --  -70.00 -58.00 109.87   64
 41  ω   -110.00 -75.00   0.50    0.05    --  -62.00 -51.00 -10.54   70
 42  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 -47.29   70
 43  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00 -75.69   70
 44  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00-106.30   70
 45  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -52.00-145.43   70
 46  ω   -113.00 -74.00   0.50    0.05    --  -62.00 -40.00-148.21   78
 47  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00-116.70   70
 48  ω   -124.00 -86.00   0.50    0.05    --  -74.00 -43.00-103.86   76
 49  ω   -127.00 -41.00   0.50    0.05    --  -76.45 -15.00 -30.00  172
 50  ω   -121.00 -81.00   0.50    0.05    --  -70.00 -36.00  11.21   80
 51  ω   -128.00 -90.00   0.50    0.05    --  -78.00 -42.00 -31.64   76
 52  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00 -42.38   76
 53  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00-157.26   66
 54  ω   -126.00 -92.00   0.50    0.05    --  -79.50-122.00 -59.83   68
 55  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00  89.07   66
 56  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00 148.31   68
 57  ω   -126.00 -91.00   0.50    0.05    --  -79.50-125.00 170.76   70
 58  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00 117.14   66
 59  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00  50.42   66
 60  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 -14.33   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0932792000
_diffrn_orient_matrix_UB_12      -0.0615427000
_diffrn_orient_matrix_UB_13      0.0873850000
_diffrn_orient_matrix_UB_21      -0.0920283000
_diffrn_orient_matrix_UB_22      -0.0968459000
_diffrn_orient_matrix_UB_23      0.0750424000
_diffrn_orient_matrix_UB_31      0.0829084000
_diffrn_orient_matrix_UB_32      -0.0951939000
_diffrn_orient_matrix_UB_33      -0.0956971000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            27204
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.279
_diffrn_reflns_theta_max         74.016
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4562
_reflns_number_gt                4290
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0542P)²+0.3555P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4562
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.047
_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
N1_1 N 0.55345(9) 0.74043(9) 1.02283(8) 0.0169(2) Uani 1 1 d . . . . .
C1_1 C 0.53586(11) 0.66487(10) 0.85007(10) 0.0179(2) Uani 1 1 d . . . . .
O1_1 O 0.40232(8) 0.71939(8) 1.23929(7) 0.02070(18) Uani 1 1 d . . . . .
H1_1 H 0.3194(16) 0.7159(15) 1.2872(15) 0.031 Uiso 1 1 d . U . . .
B1_1 B 0.43156(12) 0.70550(12) 1.11251(12) 0.0177(2) Uani 1 1 d . . . . .
N2_1 N 0.60638(9) 0.71268(9) 0.89653(9) 0.0175(2) Uani 1 1 d . . . . .
C2_1 C 0.40133(11) 0.63989(10) 0.92074(10) 0.0179(2) Uani 1 1 d . . . . .
C3_1 C 0.32652(12) 0.60077(11) 0.85879(11) 0.0210(2) Uani 1 1 d . . . . .
H3_1 H 0.363514 0.590417 0.769930 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.19947(12) 0.57730(11) 0.92639(11) 0.0231(2) Uani 1 1 d . . . . .
H4_1 H 0.148800 0.552346 0.883552 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.14549(11) 0.59022(11) 1.05762(11) 0.0225(2) Uani 1 1 d . . . . .
H5_1 H 0.059012 0.572120 1.104583 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.21817(11) 0.62943(11) 1.11917(11) 0.0200(2) Uani 1 1 d . . . . .
H6_1 H 0.180505 0.638422 1.208343 0.024 Uiso 1 1 calc R U . . .
C7_1 C 0.34675(11) 0.65621(10) 1.05220(10) 0.0176(2) Uani 1 1 d . . . . .
C8_1 C 0.63463(11) 0.80767(10) 1.05370(10) 0.0172(2) Uani 1 1 d . . . . .
C9_1 C 0.77395(11) 0.76785(11) 1.02164(10) 0.0186(2) Uani 1 1 d . . . . .
H9_1 H 0.816902 0.692670 0.982025 0.022 Uiso 1 1 calc R U . . .
C10_1 C 0.85001(11) 0.83838(11) 1.04773(10) 0.0213(2) Uani 1 1 d . . . . .
H10_1 H 0.945234 0.811755 1.024790 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.78821(12) 0.94730(11) 1.10697(11) 0.0231(2) Uani 1 1 d . . . . .
H11_1 H 0.840815 0.995406 1.124216 0.028 Uiso 1 1 calc R U . . .
C12_1 C 0.64878(12) 0.98574(11) 1.14100(11) 0.0219(2) Uani 1 1 d . . . . .
H12_1 H 0.605988 1.059507 1.182916 0.026 Uiso 1 1 calc R U . . .
C13_1 C 0.57190(11) 0.91690(11) 1.11405(10) 0.0194(2) Uani 1 1 d . . . . .
H13_1 H 0.476727 0.944014 1.136607 0.023 Uiso 1 1 calc R U . . .
C14_1 C 0.59903(11) 0.63755(11) 0.71285(11) 0.0217(2) Uani 1 1 d . . . . .
H14A_1 H 0.591907 0.550410 0.709070 0.033 Uiso 1 1 calc R U . . .
H14B_1 H 0.694098 0.643272 0.684898 0.033 Uiso 1 1 calc R U . . .
H14C_1 H 0.552213 0.701196 0.655234 0.033 Uiso 1 1 calc R U . . .
O1_2 O 0.88654(8) 0.69233(8) 0.73319(8) 0.02206(19) Uani 1 1 d . . . . .
H1_2 H 0.8037(17) 0.7181(15) 0.7783(15) 0.033 Uiso 1 1 d . U . . .
N1_2 N 1.05637(9) 0.70701(9) 0.52823(8) 0.01655(19) Uani 1 1 d . . . . .
C1_2 C 1.05131(11) 0.88079(10) 0.36082(10) 0.0177(2) Uani 1 1 d . . . . .
B1_2 B 0.92650(12) 0.75742(12) 0.61063(12) 0.0180(2) Uani 1 1 d . . . . .
N2_2 N 1.11773(9) 0.77169(9) 0.40725(8) 0.0173(2) Uani 1 1 d . . . . .
C2_2 C 0.91320(11) 0.94116(10) 0.42488(10) 0.0176(2) Uani 1 1 d . . . . .
C3_2 C 0.84499(12) 1.05465(11) 0.36343(11) 0.0206(2) Uani 1 1 d . . . . .
H3_2 H 0.890344 1.096063 0.280857 0.025 Uiso 1 1 calc R U . . .
C4_2 C 0.71234(12) 1.10590(11) 0.42288(12) 0.0237(2) Uani 1 1 d . . . . .
H4_2 H 0.666058 1.180999 0.379664 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.64559(12) 1.04839(12) 0.54590(12) 0.0247(3) Uani 1 1 d . . . . .
H5_2 H 0.554370 1.084288 0.586408 0.030 Uiso 1 1 calc R U . . .
C6_2 C 0.71297(11) 0.93890(11) 0.60849(11) 0.0220(2) Uani 1 1 d . . . . .
H6_2 H 0.668019 0.901172 0.693115 0.026 Uiso 1 1 calc R U . . .
C7_2 C 0.84688(11) 0.88250(10) 0.54893(10) 0.0180(2) Uani 1 1 d . . . . .
C8_2 C 1.13668(11) 0.58424(10) 0.56455(10) 0.0168(2) Uani 1 1 d . . . . .
C9_2 C 1.27246(11) 0.56992(11) 0.55278(10) 0.0182(2) Uani 1 1 d . . . . .
H9_2 H 1.315151 0.641892 0.517471 0.022 Uiso 1 1 calc R U . . .
C10_2 C 1.34534(11) 0.44967(11) 0.59299(10) 0.0207(2) Uani 1 1 d . . . . .
H10_2 H 1.437614 0.440272 0.586311 0.025 Uiso 1 1 calc R U . . .
C11_2 C 1.28465(12) 0.34330(11) 0.64277(10) 0.0214(2) Uani 1 1 d . . . . .
H11_2 H 1.334901 0.261506 0.670258 0.026 Uiso 1 1 calc R U . . .
C12_2 C 1.14988(12) 0.35751(11) 0.65202(10) 0.0210(2) Uani 1 1 d . . . . .
H12_2 H 1.108198 0.284745 0.684614 0.025 Uiso 1 1 calc R U . . .
C13_2 C 1.07576(11) 0.47722(11) 0.61400(10) 0.0188(2) Uani 1 1 d . . . . .
H13_2 H 0.983287 0.486428 0.621619 0.023 Uiso 1 1 calc R U . . .
C14_2 C 1.12157(12) 0.94352(11) 0.22802(11) 0.0222(2) Uani 1 1 d . . . . .
H14A_2 H 1.113484 1.035458 0.228792 0.033 Uiso 1 1 calc R U . . .
H14B_2 H 1.080117 0.934817 0.164485 0.033 Uiso 1 1 calc R U . . .
H14C_2 H 1.216918 0.901178 0.204200 0.033 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
N1_1 N2_1 1.3920(12) . ?
N1_1 C8_1 1.4354(14) . ?
N1_1 B1_1 1.4393(15) . ?
C1_1 N2_1 1.3028(14) . ?
C1_1 C2_1 1.4620(15) . ?
C1_1 C14_1 1.5049(15) . ?
O1_1 B1_1 1.3648(15) . ?
O1_1 H1_1 0.879(16) . ?
B1_1 C7_1 1.5452(16) . ?
C2_1 C3_1 1.4056(16) . ?
C2_1 C7_1 1.4081(15) . ?
C3_1 C4_1 1.3818(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3965(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3844(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4068(15) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.3911(15) . ?
C8_1 C13_1 1.3963(16) . ?
C9_1 C10_1 1.3882(16) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.3862(17) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3903(17) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.3868(16) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
O1_2 B1_2 1.3592(14) . ?
O1_2 H1_2 0.871(17) . ?
N1_2 N2_2 1.3924(12) . ?
N1_2 C8_2 1.4338(13) . ?
N1_2 B1_2 1.4363(15) . ?
C1_2 N2_2 1.2998(14) . ?
C1_2 C2_2 1.4630(15) . ?
C1_2 C14_2 1.5033(14) . ?
B1_2 C7_2 1.5441(16) . ?
C2_2 C7_2 1.4066(15) . ?
C2_2 C3_2 1.4074(15) . ?
C3_2 C4_2 1.3804(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3957(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3824(16) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.4053(15) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.3921(15) . ?
C8_2 C13_2 1.3954(15) . ?
C9_2 C10_2 1.3914(16) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.3881(16) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.3881(16) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.3861(16) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 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
N2_1 N1_1 C8_1 112.24(8) . . ?
N2_1 N1_1 B1_1 123.99(9) . . ?
C8_1 N1_1 B1_1 123.76(9) . . ?
N2_1 C1_1 C2_1 124.51(10) . . ?
N2_1 C1_1 C14_1 116.18(9) . . ?
C2_1 C1_1 C14_1 119.30(10) . . ?
B1_1 O1_1 H1_1 115.7(10) . . ?
O1_1 B1_1 N1_1 117.96(10) . . ?
O1_1 B1_1 C7_1 126.99(10) . . ?
N1_1 B1_1 C7_1 115.05(10) . . ?
C1_1 N2_1 N1_1 119.01(9) . . ?
C3_1 C2_1 C7_1 120.10(10) . . ?
C3_1 C2_1 C1_1 120.79(10) . . ?
C7_1 C2_1 C1_1 119.11(10) . . ?
C4_1 C3_1 C2_1 120.38(10) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 120.07(11) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 119.91(10) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C7_1 121.26(10) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C6_1 C7_1 C2_1 118.26(10) . . ?
C6_1 C7_1 B1_1 124.30(10) . . ?
C2_1 C7_1 B1_1 117.43(10) . . ?
C9_1 C8_1 C13_1 119.85(10) . . ?
C9_1 C8_1 N1_1 121.22(10) . . ?
C13_1 C8_1 N1_1 118.91(10) . . ?
C10_1 C9_1 C8_1 119.76(10) . . ?
C10_1 C9_1 H9_1 120.1 . . ?
C8_1 C9_1 H9_1 120.1 . . ?
C11_1 C10_1 C9_1 120.58(10) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 119.61(11) . . ?
C10_1 C11_1 H11_1 120.2 . . ?
C12_1 C11_1 H11_1 120.2 . . ?
C13_1 C12_1 C11_1 120.31(11) . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C12_1 C13_1 C8_1 119.88(10) . . ?
C12_1 C13_1 H13_1 120.1 . . ?
C8_1 C13_1 H13_1 120.1 . . ?
C1_1 C14_1 H14A_1 109.5 . . ?
C1_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C1_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
B1_2 O1_2 H1_2 116.6(10) . . ?
N2_2 N1_2 C8_2 113.30(8) . . ?
N2_2 N1_2 B1_2 124.10(9) . . ?
C8_2 N1_2 B1_2 122.59(9) . . ?
N2_2 C1_2 C2_2 124.87(10) . . ?
N2_2 C1_2 C14_2 116.16(9) . . ?
C2_2 C1_2 C14_2 118.89(9) . . ?
O1_2 B1_2 N1_2 117.81(10) . . ?
O1_2 B1_2 C7_2 126.79(10) . . ?
N1_2 B1_2 C7_2 115.40(10) . . ?
C1_2 N2_2 N1_2 118.82(9) . . ?
C7_2 C2_2 C3_2 119.69(10) . . ?
C7_2 C2_2 C1_2 119.08(10) . . ?
C3_2 C2_2 C1_2 121.22(10) . . ?
C4_2 C3_2 C2_2 120.14(10) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 C5_2 120.59(11) . . ?
C3_2 C4_2 H4_2 119.7 . . ?
C5_2 C4_2 H4_2 119.7 . . ?
C6_2 C5_2 C4_2 119.63(11) . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C5_2 C6_2 C7_2 121.06(11) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C6_2 C7_2 C2_2 118.85(10) . . ?
C6_2 C7_2 B1_2 123.89(10) . . ?
C2_2 C7_2 B1_2 117.25(10) . . ?
C9_2 C8_2 C13_2 119.65(10) . . ?
C9_2 C8_2 N1_2 121.74(9) . . ?
C13_2 C8_2 N1_2 118.61(9) . . ?
C10_2 C9_2 C8_2 119.68(10) . . ?
C10_2 C9_2 H9_2 120.2 . . ?
C8_2 C9_2 H9_2 120.2 . . ?
C11_2 C10_2 C9_2 120.70(10) . . ?
C11_2 C10_2 H10_2 119.7 . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C12_2 C11_2 C10_2 119.41(10) . . ?
C12_2 C11_2 H11_2 120.3 . . ?
C10_2 C11_2 H11_2 120.3 . . ?
C13_2 C12_2 C11_2 120.41(10) . . ?
C13_2 C12_2 H12_2 119.8 . . ?
C11_2 C12_2 H12_2 119.8 . . ?
C12_2 C13_2 C8_2 120.14(10) . . ?
C12_2 C13_2 H13_2 119.9 . . ?
C8_2 C13_2 H13_2 119.9 . . ?
C1_2 C14_2 H14A_2 109.5 . . ?
C1_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C1_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?

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
N2_1 N1_1 B1_1 O1_1 169.55(9) . . . . ?
C8_1 N1_1 B1_1 O1_1 -10.25(16) . . . . ?
N2_1 N1_1 B1_1 C7_1 -10.80(15) . . . . ?
C8_1 N1_1 B1_1 C7_1 169.40(9) . . . . ?
C2_1 C1_1 N2_1 N1_1 1.31(16) . . . . ?
C14_1 C1_1 N2_1 N1_1 179.83(9) . . . . ?
C8_1 N1_1 N2_1 C1_1 -172.42(9) . . . . ?
B1_1 N1_1 N2_1 C1_1 7.76(15) . . . . ?
N2_1 C1_1 C2_1 C3_1 173.35(10) . . . . ?
C14_1 C1_1 C2_1 C3_1 -5.13(16) . . . . ?
N2_1 C1_1 C2_1 C7_1 -6.30(16) . . . . ?
C14_1 C1_1 C2_1 C7_1 175.23(9) . . . . ?
C7_1 C2_1 C3_1 C4_1 -0.40(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.96(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.10(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.47(17) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.34(17) . . . . ?
C5_1 C6_1 C7_1 C2_1 -1.13(16) . . . . ?
C5_1 C6_1 C7_1 B1_1 177.48(10) . . . . ?
C3_1 C2_1 C7_1 C6_1 1.49(16) . . . . ?
C1_1 C2_1 C7_1 C6_1 -178.86(9) . . . . ?
C3_1 C2_1 C7_1 B1_1 -177.21(10) . . . . ?
C1_1 C2_1 C7_1 B1_1 2.43(15) . . . . ?
O1_1 B1_1 C7_1 C6_1 6.28(18) . . . . ?
N1_1 B1_1 C7_1 C6_1 -173.34(10) . . . . ?
O1_1 B1_1 C7_1 C2_1 -175.10(10) . . . . ?
N1_1 B1_1 C7_1 C2_1 5.28(15) . . . . ?
N2_1 N1_1 C8_1 C9_1 -45.32(13) . . . . ?
B1_1 N1_1 C8_1 C9_1 134.51(11) . . . . ?
N2_1 N1_1 C8_1 C13_1 133.03(10) . . . . ?
B1_1 N1_1 C8_1 C13_1 -47.14(14) . . . . ?
C13_1 C8_1 C9_1 C10_1 -1.16(15) . . . . ?
N1_1 C8_1 C9_1 C10_1 177.17(9) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.81(16) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.29(16) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.04(16) . . . . ?
C11_1 C12_1 C13_1 C8_1 0.68(16) . . . . ?
C9_1 C8_1 C13_1 C12_1 0.42(15) . . . . ?
N1_1 C8_1 C13_1 C12_1 -177.95(9) . . . . ?
N2_2 N1_2 B1_2 O1_2 -171.36(9) . . . . ?
C8_2 N1_2 B1_2 O1_2 7.75(16) . . . . ?
N2_2 N1_2 B1_2 C7_2 8.25(15) . . . . ?
C8_2 N1_2 B1_2 C7_2 -172.65(9) . . . . ?
C2_2 C1_2 N2_2 N1_2 -1.64(16) . . . . ?
C14_2 C1_2 N2_2 N1_2 -178.13(9) . . . . ?
C8_2 N1_2 N2_2 C1_2 176.24(9) . . . . ?
B1_2 N1_2 N2_2 C1_2 -4.58(15) . . . . ?
N2_2 C1_2 C2_2 C7_2 3.35(16) . . . . ?
C14_2 C1_2 C2_2 C7_2 179.74(10) . . . . ?
N2_2 C1_2 C2_2 C3_2 -175.16(10) . . . . ?
C14_2 C1_2 C2_2 C3_2 1.23(16) . . . . ?
C7_2 C2_2 C3_2 C4_2 -1.99(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 176.51(10) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.95(17) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.19(18) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1.55(18) . . . . ?
C5_2 C6_2 C7_2 C2_2 1.49(17) . . . . ?
C5_2 C6_2 C7_2 B1_2 -177.52(11) . . . . ?
C3_2 C2_2 C7_2 C6_2 0.28(16) . . . . ?
C1_2 C2_2 C7_2 C6_2 -178.25(10) . . . . ?
C3_2 C2_2 C7_2 B1_2 179.35(10) . . . . ?
C1_2 C2_2 C7_2 B1_2 0.82(15) . . . . ?
O1_2 B1_2 C7_2 C6_2 -7.45(18) . . . . ?
N1_2 B1_2 C7_2 C6_2 172.99(10) . . . . ?
O1_2 B1_2 C7_2 C2_2 173.53(11) . . . . ?
N1_2 B1_2 C7_2 C2_2 -6.03(15) . . . . ?
N2_2 N1_2 C8_2 C9_2 47.27(13) . . . . ?
B1_2 N1_2 C8_2 C9_2 -131.93(11) . . . . ?
N2_2 N1_2 C8_2 C13_2 -133.34(10) . . . . ?
B1_2 N1_2 C8_2 C13_2 47.47(14) . . . . ?
C13_2 C8_2 C9_2 C10_2 -1.35(15) . . . . ?
N1_2 C8_2 C9_2 C10_2 178.04(9) . . . . ?
C8_2 C9_2 C10_2 C11_2 1.06(16) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.16(16) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1.08(16) . . . . ?
C11_2 C12_2 C13_2 C8_2 0.78(16) . . . . ?
C9_2 C8_2 C13_2 C12_2 0.44(16) . . . . ?
N1_2 C8_2 C13_2 C12_2 -178.96(9) . . . . ?


####################################################################### 
# 
# 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_2OTMS
_database_code_depnum_ccdc_archive 'CCDC 2453545'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C18 H23 B N2 O Si'
_chemical_formula_sum            'C18 H23 B N2 O Si'
_chemical_formula_weight         322.28
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.59130(10)
_cell_length_b                   12.40900(10)
_cell_length_c                   21.75130(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3668.45(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50653
_cell_measurement_theta_min      4.0340
_cell_measurement_theta_max      75.0730

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.442
_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
-5 0 12 0.0449
6 -5 5 0.1340
0 -8 -1 0.1278
-7 0 -8 0.1414
-4 7 -3 0.1268
-7 3 -7 0.1256
3 7 4 0.1547
7 3 7 0.1455
-3 -7 -4 0.1417
6 -1 -11 0.0550
-7 1 9 0.0554
-1 2 -14 0.1123
-3 0 13 0.0529
6 -1 -10 0.0470
4 5 -9 0.1157
-9 -1 1 0.1026
-5 -5 8 0.0792
6 4 -6 0.1065
2 -4 -12 0.1030
7 -3 7 0.1221

_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.893
_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     30.00  56.00   0.50    0.05    --   18.00  60.00-131.22   52
  2  ω     34.00  60.00   0.50    0.05    --   22.00  59.00 140.07   52
  3  ω     34.00  60.00   0.50    0.05    --   22.00  58.00  45.32   52
  4  ω     34.00  60.00   0.50    0.05    --   22.00  58.00 104.77   52
  5  ω     96.00 137.00   0.50    0.05    --   85.25  34.00  -7.93   82
  6  ω     46.00 133.00   0.50    0.05    --   82.26  15.00-180.00  174
  7  ω     46.00 133.00   0.50    0.05    --   82.26  15.00-180.00  174
  8  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-180.00  100
  9  ω     37.00  93.00   0.50    0.05    --   82.26-112.00-120.00  112
 10  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-120.00  100
 11  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 -30.00  100
 12  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 -90.00  100
 13  ω     41.00  93.00   0.50    0.05    --   85.25-101.00   2.82  104
 14  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00  30.00  100
 15  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00  60.00  100
 16  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 120.00  100
 17  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 150.00  100
 18  ω     16.00  66.00   0.50    0.05    --   58.74 -95.00 150.00  100
 19  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00  90.00  100
 20  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 -60.00  100
 21  ω     43.00  92.00   0.50    0.05    --   85.25 -95.00-152.33   98
 22  ω    -98.00 -32.00   0.50    0.05    --  -78.00 118.00-123.34  132
 23  ω    -96.00 -34.00   0.50    0.05    --  -79.50 114.00-145.92  124
 24  ω    -98.00 -32.00   0.50    0.05    --  -78.00 118.00-123.34  132
 25  ω    -92.00 -31.00   0.50    0.05    --  -76.36 112.00 -60.00  122
 26  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00   6.53  130
 27  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  50.56  130
 28  ω    -92.00 -31.00   0.50    0.05    --  -76.36 112.00 150.00  122
 29  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 126.89  128
 30  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 126.89  128
 31  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00-123.93   60
 32  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00 -83.21   68
 33  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00  64.30   68
 34  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00 150.65   68
 35  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -61.00 131.94   68
 36  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00 135.41   68
 37  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00 103.97   68
 38  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00 177.53   70
 39  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00  54.68   68
 40  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00  24.75   70
 41  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -58.00  -2.47   70
 42  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -52.00 -19.52   70
 43  ω   -102.00 -67.00   0.50    0.05    --  -54.00 -52.00 -55.30   70
 44  ω   -110.00 -75.00   0.50    0.05    --  -62.00 -51.00 -83.60   70
 45  ω   -125.00 -90.00   0.50    0.05    --  -78.00 -57.00-162.13   70
 46  ω   -118.00 -83.00   0.50    0.05    --  -70.00 -52.00-122.29   70
 47  ω    -78.00 -43.00   0.50    0.05    --  -30.00 -52.00 -45.16   70
 48  ω   -111.00 -76.00   0.50    0.05    --  -62.00 -49.00-115.22   70
 49  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00  10.39   70
 50  ω   -111.00 -76.00   0.50    0.05    --  -62.00 -49.00  23.74   70
 51  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00 140.04   70
 52  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -50.00  62.89   70
 53  ω   -124.00 -87.00   0.50    0.05    --  -74.00 -45.00-166.47   74
 54  ω   -124.00 -87.00   0.50    0.05    --  -74.00 -44.00-146.51   74
 55  ω   -130.00 -91.00   0.50    0.05    --  -79.50 -41.00 -72.09   78
 56  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 -63.38   66
 57  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00 -95.08   68
 58  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00-131.45   68
 59  ω   -127.00 -90.00   0.50    0.05    --  -79.50-127.00 -29.34   74
 60  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00  24.60   68
 61  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00  59.61   66
 62  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00  80.41   68
 63  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 100.50   66
 64  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 139.41   66
 65  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 166.44   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0660784000
_diffrn_orient_matrix_UB_12      -0.0270066000
_diffrn_orient_matrix_UB_13      0.0554389000
_diffrn_orient_matrix_UB_21      0.0226208000
_diffrn_orient_matrix_UB_22      0.1111851000
_diffrn_orient_matrix_UB_23      0.0281757000
_diffrn_orient_matrix_UB_31      -0.0892478000
_diffrn_orient_matrix_UB_32      0.0481973000
_diffrn_orient_matrix_UB_33      -0.0339174000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            81150
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.065
_diffrn_reflns_theta_max         75.221
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3713
_reflns_number_gt                3513
_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 43.119a 64-bit (release 08-04-2024))
;
_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 2018/2 (Sheldrick, 2018)'"
_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)+(0.0507P)²+1.2007P] 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         3713
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.043
_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
N1_1 N 0.57756(6) 0.35259(7) 0.36258(4) 0.0210(2) Uani 1 1 d . . . . .
C1_1 C 0.69431(8) 0.22437(9) 0.34230(5) 0.0255(2) Uani 1 1 d . . . . .
H1_1 H 0.756651 0.205810 0.325629 0.031 Uiso 1 1 calc R U . . .
B1_1 B 0.50884(9) 0.27870(10) 0.38891(5) 0.0209(2) Uani 1 1 d . . . . .
N2_1 N 0.66940(7) 0.32512(8) 0.33935(5) 0.0251(2) Uani 1 1 d . . . . .
C2_1 C 0.63715(8) 0.13737(9) 0.36828(5) 0.0229(2) Uani 1 1 d . . . . .
C3_1 C 0.67470(9) 0.03179(9) 0.36986(6) 0.0270(2) Uani 1 1 d . . . . .
H3_1 H 0.737165 0.016299 0.352356 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.62033(9) -0.04910(9) 0.39695(5) 0.0282(3) Uani 1 1 d . . . . .
H4_1 H 0.646071 -0.120213 0.398681 0.034 Uiso 1 1 calc R U . . .
C5_1 C 0.52779(9) -0.02737(9) 0.42184(5) 0.0276(2) Uani 1 1 d . . . . .
H5_1 H 0.490952 -0.083573 0.440543 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.48957(8) 0.07610(9) 0.41933(5) 0.0248(2) Uani 1 1 d . . . . .
H6_1 H 0.426125 0.090041 0.435838 0.030 Uiso 1 1 calc R U . . .
C7_1 C 0.54356(8) 0.16063(9) 0.39264(5) 0.0215(2) Uani 1 1 d . . . . .
C1_2 C 0.55828(8) 0.46685(8) 0.35801(5) 0.0209(2) Uani 1 1 d . . . . .
C2_2 C 0.52665(8) 0.50919(9) 0.30192(5) 0.0244(2) Uani 1 1 d . . . . .
C3_2 C 0.50582(9) 0.61944(9) 0.29903(5) 0.0274(2) Uani 1 1 d . . . . .
H3_2 H 0.484063 0.650266 0.261432 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.51664(9) 0.68419(9) 0.35057(6) 0.0278(3) Uani 1 1 d . . . . .
H4_2 H 0.501350 0.758780 0.348214 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.54964(9) 0.64064(9) 0.40547(5) 0.0257(2) Uani 1 1 d . . . . .
H5_2 H 0.557327 0.685876 0.440375 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.57178(8) 0.53089(9) 0.41011(5) 0.0223(2) Uani 1 1 d . . . . .
C7_2 C 0.51503(10) 0.43834(10) 0.24621(6) 0.0329(3) Uani 1 1 d . . . . .
H7A_2 H 0.499060 0.482951 0.210390 0.049 Uiso 1 1 calc R U . . .
H7B_2 H 0.461851 0.386494 0.253338 0.049 Uiso 1 1 calc R U . . .
H7C_2 H 0.576608 0.399470 0.238620 0.049 Uiso 1 1 calc R U . . .
C8_2 C 0.61213(9) 0.48433(9) 0.46873(5) 0.0268(2) Uani 1 1 d . . . . .
H8A_2 H 0.608616 0.538570 0.501405 0.040 Uiso 1 1 calc R U . . .
H8B_2 H 0.680809 0.462944 0.462458 0.040 Uiso 1 1 calc R U . . .
H8C_2 H 0.573254 0.421116 0.480547 0.040 Uiso 1 1 calc R U . . .
Si1_3 Si 0.30337(2) 0.31487(2) 0.39048(2) 0.02469(11) Uani 1 1 d . . . . .
O1_3 O 0.42043(6) 0.31613(6) 0.40997(4) 0.02430(18) Uani 1 1 d . . . . .
C1_3 C 0.28819(10) 0.22995(11) 0.32072(6) 0.0354(3) Uani 1 1 d . . . . .
H1A_3 H 0.217972 0.220577 0.311995 0.053 Uiso 1 1 calc R U . . .
H1B_3 H 0.318506 0.159351 0.327711 0.053 Uiso 1 1 calc R U . . .
H1C_3 H 0.320104 0.265163 0.285660 0.053 Uiso 1 1 calc R U . . .
C2_3 C 0.26540(10) 0.45509(11) 0.37292(7) 0.0396(3) Uani 1 1 d . . . . .
H2A_3 H 0.196090 0.455855 0.360498 0.059 Uiso 1 1 calc R U . . .
H2B_3 H 0.306047 0.483461 0.339413 0.059 Uiso 1 1 calc R U . . .
H2C_3 H 0.273989 0.500046 0.409572 0.059 Uiso 1 1 calc R U . . .
C3_3 C 0.23280(9) 0.26170(12) 0.45715(6) 0.0391(3) Uani 1 1 d . . . . .
H3A_3 H 0.163509 0.253384 0.445610 0.059 Uiso 1 1 calc R U . . .
H3B_3 H 0.238045 0.312122 0.491666 0.059 Uiso 1 1 calc R U . . .
H3C_3 H 0.259641 0.191561 0.469295 0.059 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
N1_1 N2_1 1.3891(13) . ?
N1_1 B1_1 1.4287(15) . ?
N1_1 C1_2 1.4453(13) . ?
C1_1 N2_1 1.2968(15) . ?
C1_1 C2_1 1.4450(16) . ?
C1_1 H1_1 0.9500 . ?
B1_1 O1_3 1.3671(14) . ?
B1_1 C7_1 1.5414(16) . ?
C2_1 C3_1 1.4065(15) . ?
C2_1 C7_1 1.4080(16) . ?
C3_1 C4_1 1.3787(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3956(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3861(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4057(16) . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.3960(15) . ?
C1_2 C6_2 1.3962(15) . ?
C2_2 C3_2 1.3986(16) . ?
C2_2 C7_2 1.5055(16) . ?
C3_2 C4_2 1.3871(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3852(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3985(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C8_2 1.5035(15) . ?
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 . ?
Si1_3 O1_3 1.6466(8) . ?
Si1_3 C2_3 1.8547(13) . ?
Si1_3 C1_3 1.8590(13) . ?
Si1_3 C3_3 1.8595(13) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
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 . ?

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
N2_1 N1_1 B1_1 125.16(9) . . ?
N2_1 N1_1 C1_2 112.25(8) . . ?
B1_1 N1_1 C1_2 122.59(9) . . ?
N2_1 C1_1 C2_1 126.81(10) . . ?
N2_1 C1_1 H1_1 116.6 . . ?
C2_1 C1_1 H1_1 116.6 . . ?
O1_3 B1_1 N1_1 119.39(10) . . ?
O1_3 B1_1 C7_1 125.06(10) . . ?
N1_1 B1_1 C7_1 115.53(10) . . ?
C1_1 N2_1 N1_1 116.95(9) . . ?
C3_1 C2_1 C7_1 120.64(10) . . ?
C3_1 C2_1 C1_1 120.69(10) . . ?
C7_1 C2_1 C1_1 118.67(10) . . ?
C4_1 C3_1 C2_1 119.61(11) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C3_1 C4_1 C5_1 120.55(11) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 120.09(11) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C7_1 120.79(11) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C7_1 C6_1 H6_1 119.6 . . ?
C6_1 C7_1 C2_1 118.30(10) . . ?
C6_1 C7_1 B1_1 124.84(10) . . ?
C2_1 C7_1 B1_1 116.85(10) . . ?
C2_2 C1_2 C6_2 122.39(10) . . ?
C2_2 C1_2 N1_1 119.02(9) . . ?
C6_2 C1_2 N1_1 118.59(9) . . ?
C1_2 C2_2 C3_2 118.02(10) . . ?
C1_2 C2_2 C7_2 121.06(10) . . ?
C3_2 C2_2 C7_2 120.92(10) . . ?
C4_2 C3_2 C2_2 120.58(10) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C5_2 C4_2 C3_2 120.34(10) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 120.79(10) . . ?
C4_2 C5_2 H5_2 119.6 . . ?
C6_2 C5_2 H5_2 119.6 . . ?
C1_2 C6_2 C5_2 117.86(10) . . ?
C1_2 C6_2 C8_2 121.18(10) . . ?
C5_2 C6_2 C8_2 120.93(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 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
O1_3 Si1_3 C2_3 108.24(5) . . ?
O1_3 Si1_3 C1_3 108.83(5) . . ?
C2_3 Si1_3 C1_3 109.44(6) . . ?
O1_3 Si1_3 C3_3 107.53(5) . . ?
C2_3 Si1_3 C3_3 110.48(7) . . ?
C1_3 Si1_3 C3_3 112.22(6) . . ?
B1_1 O1_3 Si1_3 139.44(8) . . ?
Si1_3 C1_3 H1A_3 109.5 . . ?
Si1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
Si1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?

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
N2_1 N1_1 B1_1 O1_3 -179.75(9) . . . . ?
C1_2 N1_1 B1_1 O1_3 1.02(15) . . . . ?
N2_1 N1_1 B1_1 C7_1 1.86(15) . . . . ?
C1_2 N1_1 B1_1 C7_1 -177.38(9) . . . . ?
C2_1 C1_1 N2_1 N1_1 -1.17(17) . . . . ?
B1_1 N1_1 N2_1 C1_1 -0.39(15) . . . . ?
C1_2 N1_1 N2_1 C1_1 178.91(10) . . . . ?
N2_1 C1_1 C2_1 C3_1 -178.25(11) . . . . ?
N2_1 C1_1 C2_1 C7_1 1.02(17) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.67(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 177.58(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.08(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.21(17) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.92(17) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.32(16) . . . . ?
C5_1 C6_1 C7_1 B1_1 -178.49(10) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.97(15) . . . . ?
C1_1 C2_1 C7_1 C6_1 -178.30(10) . . . . ?
C3_1 C2_1 C7_1 B1_1 179.88(10) . . . . ?
C1_1 C2_1 C7_1 B1_1 0.61(14) . . . . ?
O1_3 B1_1 C7_1 C6_1 -1.33(17) . . . . ?
N1_1 B1_1 C7_1 C6_1 176.96(10) . . . . ?
O1_3 B1_1 C7_1 C2_1 179.84(10) . . . . ?
N1_1 B1_1 C7_1 C2_1 -1.87(14) . . . . ?
N2_1 N1_1 C1_2 C2_2 80.58(12) . . . . ?
B1_1 N1_1 C1_2 C2_2 -100.10(12) . . . . ?
N2_1 N1_1 C1_2 C6_2 -99.61(11) . . . . ?
B1_1 N1_1 C1_2 C6_2 79.72(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.55(16) . . . . ?
N1_1 C1_2 C2_2 C3_2 178.25(10) . . . . ?
C6_2 C1_2 C2_2 C7_2 178.60(10) . . . . ?
N1_1 C1_2 C2_2 C7_2 -1.60(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.11(17) . . . . ?
C7_2 C2_2 C3_2 C4_2 179.96(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.92(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.55(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.91(16) . . . . ?
N1_1 C1_2 C6_2 C5_2 -177.90(9) . . . . ?
C2_2 C1_2 C6_2 C8_2 -176.01(10) . . . . ?
N1_1 C1_2 C6_2 C8_2 4.18(15) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.83(17) . . . . ?
C4_2 C5_2 C6_2 C8_2 177.09(11) . . . . ?
N1_1 B1_1 O1_3 Si1_3 106.59(12) . . . . ?
C7_1 B1_1 O1_3 Si1_3 -75.18(15) . . . . ?
C2_3 Si1_3 O1_3 B1_1 -114.55(12) . . . . ?
C1_3 Si1_3 O1_3 B1_1 4.30(13) . . . . ?
C3_3 Si1_3 O1_3 B1_1 126.08(12) . . . . ?


####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2453635'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4u (K.Radacki, 2005-23)'
_audit_creation_date             2024-04-18
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H22 N4 O2, 2(C6 H6)'
_chemical_formula_sum            'C38 H34 N4 O2'
_chemical_formula_weight         578.69
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'
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      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                   10.1284(4)
_cell_length_b                   12.2505(5)
_cell_length_c                   13.3672(5)
_cell_angle_alpha                82.511(3)
_cell_angle_beta                 89.613(3)
_cell_angle_gamma                70.539(4)
_cell_volume                     1549.29(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9396
_cell_measurement_theta_min      3.3240
_cell_measurement_theta_max      69.5970

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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
-5 -7 -2 0.1222
6 0 -1 0.0193
-6 0 1 0.0123
2 7 4 0.0707
-6 0 1 0.0131
6 0 -1 0.0185
-2 -8 -3 0.1388
2 8 3 0.0787
0 0 -9 0.0259
0 0 9 0.0065

_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.982
_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     14.00  80.00   0.50    0.85    --   58.64-116.00-160.00  132
  2  ω    -81.00 -14.00   0.50    0.85    --  -60.28 116.00 -72.00  134
  3  ω    -91.00 -24.00   0.50    0.85    --  -69.77 116.00 -72.00  134
  4  ω     25.00  92.00   0.50    0.85    --   71.40-116.00-160.00  134
  5  ω    -97.00 -30.00   0.50    0.85    --  -76.38 116.00 -72.00  134
  6  ω     36.00  97.00   0.50    0.85    --   82.27-116.00-160.00  122
  7  ω    -86.00 -51.00   0.50    0.85    --  -38.00 -51.00-147.53   70
  8  ω     52.00  87.00   0.50    0.85    --   38.00  48.00 105.94   70
  9  ω     55.00  90.00   0.50    0.85    --   42.00  52.00 -65.20   70
 10  ω    -94.00 -59.00   0.50    0.85    --  -46.00 -51.00  -4.95   70
 11  ω   -108.00 -70.00   0.50    0.85    --  -58.00 -42.00-172.17   76
 12  ω   -106.00 -71.00   0.50    0.85    --  -58.00 -51.00 -88.56   70
 13  ω     16.00  66.00   0.50    0.85    --   58.64 -95.00   0.00  100
 14  ω   -115.00 -80.00   0.50    0.85    --  -66.00 -48.00  22.90   70
 15  ω   -121.00 -86.00   0.50    0.85    --  -74.00 -58.00 125.83   70
 16  ω   -124.00 -86.00   0.50    0.85    --  -74.00 -41.00  71.51   76
 17  ω   -124.00 -86.00   0.50    0.85    --  -74.00 -43.00 169.50   76
 18  ω    -92.00 -31.00   0.50    0.85    --  -76.38 112.00  90.00  122
 19  ω    -92.00 -31.00   0.50    0.85    --  -76.38 112.00  30.00  122
 20  ω    -92.00 -31.00   0.50    0.85    --  -76.38 112.00-180.00  122
 21  ω   -128.00 -90.00   0.50    0.85    --  -78.00 -42.00 -54.31   76
 22  ω   -128.00 -93.00   0.50    0.85    --  -79.50 -51.00 -15.17   70
 23  ω   -130.00 -91.00   0.50    0.85    --  -79.50 -39.00-118.91   78
 24  ω   -125.00 -94.00   0.50    0.85    --  -79.50-119.00 -13.32   62
 25  ω   -130.00 -92.00   0.50    0.85    --  -79.50 -43.00  -0.24   76
 26  ω   -130.00 -91.00   0.50    0.85    --  -79.50 -40.00-140.09   78
 27  ω   -128.00 -93.00   0.50    0.85    --  -79.50 -49.00  54.37   70
 28  ω   -125.00 -91.00   0.50    0.85    --  -79.50 -60.00 -59.94   68
 29  ω    -97.00 -33.00   0.50    0.85    --  -79.50 115.00 -51.50  128
 30  ω   -126.00 -92.00   0.50    0.85    --  -79.50-123.00 -36.93   68
 31  ω   -128.00 -93.00   0.50    0.85    --  -79.50 -51.00 159.42   70
 32  ω   -128.00 -93.00   0.50    0.85    --  -79.50 -50.00  46.40   70
 33  ω   -129.00 -92.00   0.50    0.85    --  -79.50 -45.00 -83.61   74
 34  ω   -130.00 -92.00   0.50    0.85    --  -79.50 -43.00  71.88   76
 35  ω    -97.00 -33.00   0.50    0.85    --  -79.50 115.00-123.91  128
 36  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00 -60.00  100
 37  ω     46.00 133.00   0.50    0.85    --   82.27  15.00-120.00  174
 38  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00   0.00  100
 39  ω     37.00  93.00   0.50    0.85    --   82.27-112.00  60.00  112
 40  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00  60.00  100
 41  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00-150.00  100
 42  ω     46.00 133.00   0.50    0.85    --   82.27  15.00-180.00  174
 43  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00  90.00  100
 44  ω     46.00 133.00   0.50    0.85    --   82.27  15.00-180.00  174
 45  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00 -90.00  100
 46  ω     40.00  90.00   0.50    0.85    --   82.27 -95.00-120.00  100
 47  ω     42.00  93.00   0.50    0.85    --   85.25 -98.00 133.65  102
 48  ω     17.00  46.00   0.50    0.85    --    6.00  63.00  47.22   58
 49  ω    -28.00  -1.00   0.50    0.85    --  -14.00 106.00-137.91   54
 50  ω     25.00  54.00   0.50    0.85    --   14.00  61.00  88.58   58
 51  ω     30.00  56.00   0.50    0.85    --   18.00  60.00 -86.80   52
 52  ω     30.00  56.00   0.50    0.85    --   18.00  60.00-142.18   52
 53  ω    -87.00 -52.00   0.50    0.85    --  -38.00 -49.00 117.08   70
 54  ω    -96.00 -58.00   0.50    0.85    --  -46.00 -43.00 -60.42   76
 55  ω    -97.00 -22.00   0.50    0.85    --  -69.77 126.00-180.00  150
 56  ω   -121.00 -86.00   0.50    0.85    --  -74.00 -55.00  -2.79   70
 57  ω   -122.00 -87.00   0.50    0.85    --  -74.00 -52.00  68.92   70
 58  ω   -126.00 -92.00   0.50    0.85    --  -79.50 -57.00-156.74   68
 59  ω   -101.00 -32.00   0.50    0.85    --  -79.50 127.00 -29.58  138
 60  ω   -127.00 -90.00   0.50    0.85    --  -79.50-127.00  93.34   74
 61  ω   -125.00 -91.00   0.50    0.85    --  -79.50 -60.00 150.70   68
 62  ω   -126.00 -93.00   0.50    0.85    --  -79.50-120.00 115.88   66
 63  ω   -126.00 -93.00   0.50    0.85    --  -79.50-120.00 169.27   66
 64  ω   -130.00 -92.00   0.50    0.85    --  -79.50 -42.00  93.92   76
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0685171000
_diffrn_orient_matrix_UB_12      -0.0738629000
_diffrn_orient_matrix_UB_13      -0.0520756000
_diffrn_orient_matrix_UB_21      0.0007281000
_diffrn_orient_matrix_UB_22      0.0739986000
_diffrn_orient_matrix_UB_23      -0.1023203000
_diffrn_orient_matrix_UB_31      0.1461960000
_diffrn_orient_matrix_UB_32      -0.0848157000
_diffrn_orient_matrix_UB_33      -0.0188277000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            36471
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_max         74.613
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6069
_reflns_number_gt                4133
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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          
;
 One of the co-crystallized benzene molecules was disordered.
 Idealized geometry was received using AFIX66.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0956P)²+0.2531P] 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         6069
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.048
_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
O1_1 O 0.34337(15) 0.50285(11) 0.57486(11) 0.0424(4) Uani 1 1 d . . . . .
H1_1 H 0.394839 0.536399 0.597081 0.064 Uiso 1 1 calc R U . . .
N1_1 N 0.44440(17) 0.66803(13) 0.58468(12) 0.0354(4) Uani 1 1 d . . . . .
C1_1 C 0.3884(2) 0.71947(15) 0.49665(14) 0.0346(4) Uani 1 1 d . . . . .
N2_1 N 0.51406(18) 0.71793(14) 0.64000(12) 0.0390(4) Uani 1 1 d . . . . .
H2_1 H 0.537522 0.777829 0.612549 0.047 Uiso 1 1 calc R U . . .
C2_1 C 0.3049(2) 0.66688(16) 0.44219(15) 0.0368(4) Uani 1 1 d . . . . .
C3_1 C 0.2384(2) 0.72200(17) 0.34859(16) 0.0425(5) Uani 1 1 d . . . . .
H3_1 H 0.253907 0.790950 0.318090 0.051 Uiso 1 1 calc R U . . .
C4_1 C 0.1510(2) 0.67899(19) 0.29957(18) 0.0494(5) Uani 1 1 d . . . . .
H4_1 H 0.108417 0.717134 0.235591 0.059 Uiso 1 1 calc R U . . .
C5_1 C 0.1257(2) 0.57890(19) 0.34471(19) 0.0517(6) Uani 1 1 d . . . . .
H5_1 H 0.063077 0.550252 0.312522 0.062 Uiso 1 1 calc R U . . .
C6_1 C 0.1913(2) 0.52171(17) 0.43569(18) 0.0462(5) Uani 1 1 d . . . . .
H6_1 H 0.174917 0.452808 0.465316 0.055 Uiso 1 1 calc R U . . .
C7_1 C 0.2810(2) 0.56327(16) 0.48466(16) 0.0394(5) Uani 1 1 d . . . . .
C8_1 C 0.5481(2) 0.67251(16) 0.74161(15) 0.0375(5) Uani 1 1 d . . . . .
C9_1 C 0.5706(2) 0.55521(18) 0.77724(17) 0.0438(5) Uani 1 1 d . . . . .
H9_1 H 0.563625 0.503140 0.732327 0.053 Uiso 1 1 calc R U . . .
C10_1 C 0.6030(3) 0.5158(2) 0.87872(17) 0.0531(6) Uani 1 1 d . . . . .
H10_1 H 0.617477 0.436211 0.903380 0.064 Uiso 1 1 calc R U . . .
C11_1 C 0.6148(3) 0.5900(2) 0.94496(18) 0.0567(6) Uani 1 1 d . . . . .
H11_1 H 0.637014 0.561737 1.014541 0.068 Uiso 1 1 calc R U . . .
C12_1 C 0.5941(3) 0.7062(2) 0.90905(17) 0.0534(6) Uani 1 1 d . . . . .
H12_1 H 0.603549 0.757537 0.953848 0.064 Uiso 1 1 calc R U . . .
C13_1 C 0.5597(2) 0.74710(19) 0.80818(16) 0.0455(5) Uani 1 1 d . . . . .
H13_1 H 0.543814 0.827058 0.784100 0.055 Uiso 1 1 calc R U . . .
O1_2 O 0.41166(15) 1.06744(11) 0.38790(11) 0.0431(4) Uani 1 1 d . . . . .
H1_2 H 0.461144 1.001821 0.373415 0.065 Uiso 1 1 calc R U . . .
N1_2 N 0.49200(18) 0.84498(13) 0.38815(13) 0.0387(4) Uani 1 1 d . . . . .
C1_2 C 0.3994(2) 0.83546(16) 0.45259(15) 0.0352(4) Uani 1 1 d . . . . .
N2_2 N 0.58438(18) 0.74986(13) 0.35623(13) 0.0419(4) Uani 1 1 d . . . . .
H2_2 H 0.592689 0.679479 0.386377 0.050 Uiso 1 1 calc R U . . .
C2_2 C 0.3026(2) 0.94233(16) 0.48576(15) 0.0369(4) Uani 1 1 d . . . . .
C3_2 C 0.1973(2) 0.93727(17) 0.55268(16) 0.0425(5) Uani 1 1 d . . . . .
H3_2 H 0.188511 0.863507 0.576259 0.051 Uiso 1 1 calc R U . . .
C4_2 C 0.1060(2) 1.03596(19) 0.58538(18) 0.0498(6) Uani 1 1 d . . . . .
H4_2 H 0.036088 1.029943 0.631437 0.060 Uiso 1 1 calc R U . . .
C5_2 C 0.1168(2) 1.14460(19) 0.55045(19) 0.0514(6) Uani 1 1 d . . . . .
H5_2 H 0.053449 1.213121 0.572113 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.2189(2) 1.15308(17) 0.48480(17) 0.0465(5) Uani 1 1 d . . . . .
H6_2 H 0.225979 1.227521 0.461641 0.056 Uiso 1 1 calc R U . . .
C7_2 C 0.3115(2) 1.05420(16) 0.45207(16) 0.0384(5) Uani 1 1 d . . . . .
C8_2 C 0.6671(2) 0.76421(17) 0.27453(15) 0.0397(5) Uani 1 1 d . . . . .
C9_2 C 0.6796(3) 0.87223(19) 0.23874(18) 0.0512(6) Uani 1 1 d . . . . .
H9_2 H 0.636353 0.938045 0.272507 0.061 Uiso 1 1 calc R U . . .
C10_2 C 0.7551(3) 0.8830(2) 0.15393(19) 0.0585(7) Uani 1 1 d . . . . .
H10_2 H 0.761346 0.957198 0.128592 0.070 Uiso 1 1 calc R U . . .
C11_2 C 0.8217(3) 0.7879(2) 0.10532(18) 0.0567(6) Uani 1 1 d . . . . .
H11_2 H 0.871862 0.796366 0.046164 0.068 Uiso 1 1 calc R U . . .
C12_2 C 0.8142(3) 0.6801(2) 0.14417(18) 0.0531(6) Uani 1 1 d . . . . .
H12_2 H 0.862808 0.613505 0.112837 0.064 Uiso 1 1 calc R U . . .
C13_2 C 0.7371(2) 0.66763(18) 0.22790(16) 0.0447(5) Uani 1 1 d . . . . .
H13_2 H 0.732069 0.593067 0.253384 0.054 Uiso 1 1 calc R U . . .
C1_3 C 0.8092(3) 0.3352(2) 1.13334(19) 0.0555(6) Uani 1 1 d . . . . .
H1_3 H 0.726429 0.334440 1.100893 0.067 Uiso 1 1 calc R U . . .
C2_3 C 0.9132(3) 0.3598(2) 1.0772(2) 0.0641(7) Uani 1 1 d . . . . .
H2_3 H 0.902318 0.376117 1.005719 0.077 Uiso 1 1 calc R U . . .
C3_3 C 1.0323(3) 0.3608(2) 1.1247(2) 0.0648(7) Uani 1 1 d . . . . .
H3_3 H 1.103408 0.378201 1.085846 0.078 Uiso 1 1 calc R U . . .
C4_3 C 1.0498(3) 0.3370(2) 1.2279(2) 0.0612(7) Uani 1 1 d . . . . .
H4_3 H 1.133059 0.336936 1.260196 0.073 Uiso 1 1 calc R U . . .
C5_3 C 0.9459(3) 0.3131(2) 1.2843(2) 0.0649(7) Uani 1 1 d . . . . .
H5_3 H 0.956440 0.297683 1.355867 0.078 Uiso 1 1 calc R U . . .
C6_3 C 0.8268(3) 0.3118(2) 1.2363(2) 0.0604(7) Uani 1 1 d . . . . .
H6_3 H 0.755714 0.294412 1.275216 0.073 Uiso 1 1 calc R U . . .
C1_4 C 0.262(2) 1.0267(18) 0.1595(10) 0.071(5) Uani 0.314(18) 1 d G . P A 1
H1_4 H 0.293792 1.081978 0.186611 0.085 Uiso 0.314(18) 1 calc R U P A 1
C2_4 C 0.3526(11) 0.944(2) 0.1064(12) 0.098(6) Uani 0.314(18) 1 d G . P A 1
H2_4 H 0.446203 0.942687 0.097175 0.117 Uiso 0.314(18) 1 calc R U P A 1
C3_4 C 0.3063(18) 0.8631(13) 0.0668(13) 0.072(5) Uani 0.314(18) 1 d G . P A 1
H3_4 H 0.368147 0.806581 0.030473 0.087 Uiso 0.314(18) 1 calc R U P A 1
C4_4 C 0.169(2) 0.8650(11) 0.0803(14) 0.076(5) Uani 0.314(18) 1 d G . P A 1
H4_4 H 0.137679 0.809763 0.053206 0.092 Uiso 0.314(18) 1 calc R U P A 1
C5_4 C 0.0788(10) 0.9478(12) 0.1334(13) 0.090(6) Uani 0.314(18) 1 d G . P A 1
H5_4 H -0.014735 0.949052 0.142641 0.108 Uiso 0.314(18) 1 calc R U P A 1
C6_4 C 0.1252(15) 1.0286(8) 0.1730(10) 0.053(4) Uani 0.314(18) 1 d G . P A 1
H6_4 H 0.063319 1.085160 0.209345 0.064 Uiso 0.314(18) 1 calc R U P A 1
C1_41 C 0.1829(11) 1.0277(4) 0.1770(4) 0.066(2) Uani 0.686(18) 1 d G . P A 2
H1_41 H 0.149739 1.087142 0.219209 0.080 Uiso 0.686(18) 1 calc R U P A 2
C2_41 C 0.3247(10) 0.9848(4) 0.1578(4) 0.0645(19) Uani 0.686(18) 1 d G . P A 2
H2_41 H 0.388453 1.014868 0.186880 0.077 Uiso 0.686(18) 1 calc R U P A 2
C3_41 C 0.3733(5) 0.8978(5) 0.0962(5) 0.0629(16) Uani 0.686(18) 1 d G . P A 2
H3_41 H 0.470238 0.868417 0.083028 0.075 Uiso 0.686(18) 1 calc R U P A 2
C4_41 C 0.2801(6) 0.8537(5) 0.0537(5) 0.0600(19) Uani 0.686(18) 1 d G . P A 2
H4_41 H 0.313311 0.794237 0.011503 0.072 Uiso 0.686(18) 1 calc R U P A 2
C5_41 C 0.1383(6) 0.8966(8) 0.0729(5) 0.068(2) Uani 0.686(18) 1 d G . P A 2
H5_41 H 0.074598 0.866509 0.043831 0.081 Uiso 0.686(18) 1 calc R U P A 2
C6_41 C 0.0897(6) 0.9836(8) 0.1346(5) 0.076(2) Uani 0.686(18) 1 d G . P A 2
H6_41 H -0.007190 1.012961 0.147683 0.091 Uiso 0.686(18) 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
O1_1 C7_1 1.366(2) . ?
O1_1 H1_1 0.8400 . ?
N1_1 C1_1 1.297(2) . ?
N1_1 N2_1 1.353(2) . ?
C1_1 C2_1 1.467(3) . ?
C1_1 C1_2 1.505(2) . ?
N2_1 C8_1 1.398(2) . ?
N2_1 H2_1 0.8800 . ?
C2_1 C3_1 1.401(3) . ?
C2_1 C7_1 1.417(2) . ?
C3_1 C4_1 1.378(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.396(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.375(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.384(3) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C13_1 1.388(3) . ?
C8_1 C9_1 1.396(3) . ?
C9_1 C10_1 1.382(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.382(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.387(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.380(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
O1_2 C7_2 1.362(2) . ?
O1_2 H1_2 0.8400 . ?
N1_2 C1_2 1.293(2) . ?
N1_2 N2_2 1.346(2) . ?
C1_2 C2_2 1.471(3) . ?
N2_2 C8_2 1.400(2) . ?
N2_2 H2_2 0.8800 . ?
C2_2 C3_2 1.399(3) . ?
C2_2 C7_2 1.418(2) . ?
C3_2 C4_2 1.377(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.392(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.373(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.383(3) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C13_2 1.385(3) . ?
C8_2 C9_2 1.393(3) . ?
C9_2 C10_2 1.380(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.379(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.380(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.382(3) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C1_3 C6_3 1.370(3) . ?
C1_3 C2_3 1.381(3) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.371(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.371(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.376(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_41 C2_41 1.3900 . ?
C1_41 C6_41 1.3900 . ?
C1_41 H1_41 0.9500 . ?
C2_41 C3_41 1.3900 . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.3900 . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.3900 . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.3900 . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?

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
C7_1 O1_1 H1_1 109.5 . . ?
C1_1 N1_1 N2_1 120.65(15) . . ?
N1_1 C1_1 C2_1 119.03(16) . . ?
N1_1 C1_1 C1_2 121.34(17) . . ?
C2_1 C1_1 C1_2 119.51(17) . . ?
N1_1 N2_1 C8_1 118.74(15) . . ?
N1_1 N2_1 H2_1 120.6 . . ?
C8_1 N2_1 H2_1 120.6 . . ?
C3_1 C2_1 C7_1 117.52(19) . . ?
C3_1 C2_1 C1_1 120.76(17) . . ?
C7_1 C2_1 C1_1 121.59(18) . . ?
C4_1 C3_1 C2_1 121.84(19) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 119.4(2) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 120.1(2) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C7_1 120.8(2) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C7_1 C6_1 H6_1 119.6 . . ?
O1_1 C7_1 C6_1 118.29(17) . . ?
O1_1 C7_1 C2_1 121.45(18) . . ?
C6_1 C7_1 C2_1 120.2(2) . . ?
C13_1 C8_1 C9_1 119.63(19) . . ?
C13_1 C8_1 N2_1 118.45(17) . . ?
C9_1 C8_1 N2_1 121.93(18) . . ?
C10_1 C9_1 C8_1 119.1(2) . . ?
C10_1 C9_1 H9_1 120.4 . . ?
C8_1 C9_1 H9_1 120.4 . . ?
C11_1 C10_1 C9_1 121.2(2) . . ?
C11_1 C10_1 H10_1 119.4 . . ?
C9_1 C10_1 H10_1 119.4 . . ?
C10_1 C11_1 C12_1 119.5(2) . . ?
C10_1 C11_1 H11_1 120.3 . . ?
C12_1 C11_1 H11_1 120.3 . . ?
C13_1 C12_1 C11_1 119.9(2) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C8_1 120.6(2) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C8_1 C13_1 H13_1 119.7 . . ?
C7_2 O1_2 H1_2 109.5 . . ?
C1_2 N1_2 N2_2 121.04(15) . . ?
N1_2 C1_2 C2_2 118.60(16) . . ?
N1_2 C1_2 C1_1 122.78(17) . . ?
C2_2 C1_2 C1_1 118.61(16) . . ?
N1_2 N2_2 C8_2 119.25(15) . . ?
N1_2 N2_2 H2_2 120.4 . . ?
C8_2 N2_2 H2_2 120.4 . . ?
C3_2 C2_2 C7_2 117.16(18) . . ?
C3_2 C2_2 C1_2 120.90(16) . . ?
C7_2 C2_2 C1_2 121.95(18) . . ?
C4_2 C3_2 C2_2 121.99(19) . . ?
C4_2 C3_2 H3_2 119.0 . . ?
C2_2 C3_2 H3_2 119.0 . . ?
C3_2 C4_2 C5_2 119.5(2) . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C6_2 C5_2 C4_2 120.2(2) . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C7_2 120.60(19) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C7_2 C6_2 H6_2 119.7 . . ?
O1_2 C7_2 C6_2 118.18(17) . . ?
O1_2 C7_2 C2_2 121.27(18) . . ?
C6_2 C7_2 C2_2 120.55(19) . . ?
C13_2 C8_2 C9_2 119.54(19) . . ?
C13_2 C8_2 N2_2 118.43(17) . . ?
C9_2 C8_2 N2_2 122.03(19) . . ?
C10_2 C9_2 C8_2 119.6(2) . . ?
C10_2 C9_2 H9_2 120.2 . . ?
C8_2 C9_2 H9_2 120.2 . . ?
C11_2 C10_2 C9_2 121.1(2) . . ?
C11_2 C10_2 H10_2 119.4 . . ?
C9_2 C10_2 H10_2 119.4 . . ?
C10_2 C11_2 C12_2 118.8(2) . . ?
C10_2 C11_2 H11_2 120.6 . . ?
C12_2 C11_2 H11_2 120.6 . . ?
C11_2 C12_2 C13_2 121.1(2) . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C12_2 C13_2 C8_2 119.76(19) . . ?
C12_2 C13_2 H13_2 120.1 . . ?
C8_2 C13_2 H13_2 120.1 . . ?
C6_3 C1_3 C2_3 119.2(3) . . ?
C6_3 C1_3 H1_3 120.4 . . ?
C2_3 C1_3 H1_3 120.4 . . ?
C3_3 C2_3 C1_3 120.0(3) . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.7(2) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C3_3 C4_3 C5_3 119.6(3) . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C6_3 C5_3 C4_3 119.5(3) . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C1_3 C6_3 C5_3 121.0(2) . . ?
C1_3 C6_3 H6_3 119.5 . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C2_41 C1_41 C6_41 120.0 . . ?
C2_41 C1_41 H1_41 120.0 . . ?
C6_41 C1_41 H1_41 120.0 . . ?
C1_41 C2_41 C3_41 120.0 . . ?
C1_41 C2_41 H2_41 120.0 . . ?
C3_41 C2_41 H2_41 120.0 . . ?
C4_41 C3_41 C2_41 120.0 . . ?
C4_41 C3_41 H3_41 120.0 . . ?
C2_41 C3_41 H3_41 120.0 . . ?
C3_41 C4_41 C5_41 120.0 . . ?
C3_41 C4_41 H4_41 120.0 . . ?
C5_41 C4_41 H4_41 120.0 . . ?
C4_41 C5_41 C6_41 120.0 . . ?
C4_41 C5_41 H5_41 120.0 . . ?
C6_41 C5_41 H5_41 120.0 . . ?
C5_41 C6_41 C1_41 120.0 . . ?
C5_41 C6_41 H6_41 120.0 . . ?
C1_41 C6_41 H6_41 120.0 . . ?

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
N2_1 N1_1 C1_1 C2_1 -175.54(16) . . . . ?
N2_1 N1_1 C1_1 C1_2 0.4(3) . . . . ?
C1_1 N1_1 N2_1 C8_1 167.22(17) . . . . ?
N1_1 C1_1 C2_1 C3_1 177.62(18) . . . . ?
C1_2 C1_1 C2_1 C3_1 1.6(3) . . . . ?
N1_1 C1_1 C2_1 C7_1 1.8(3) . . . . ?
C1_2 C1_1 C2_1 C7_1 -174.27(18) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.0(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -175.07(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.1(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.2(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.2(3) . . . . ?
C5_1 C6_1 C7_1 O1_1 -179.97(19) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.0(3) . . . . ?
C3_1 C2_1 C7_1 O1_1 178.97(17) . . . . ?
C1_1 C2_1 C7_1 O1_1 -5.0(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.0(3) . . . . ?
C1_1 C2_1 C7_1 C6_1 173.99(18) . . . . ?
N1_1 N2_1 C8_1 C13_1 -151.51(19) . . . . ?
N1_1 N2_1 C8_1 C9_1 28.6(3) . . . . ?
C13_1 C8_1 C9_1 C10_1 0.5(3) . . . . ?
N2_1 C8_1 C9_1 C10_1 -179.6(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.6(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 -0.1(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.0(4) . . . . ?
C11_1 C12_1 C13_1 C8_1 -1.2(4) . . . . ?
C9_1 C8_1 C13_1 C12_1 0.4(3) . . . . ?
N2_1 C8_1 C13_1 C12_1 -179.5(2) . . . . ?
N2_2 N1_2 C1_2 C2_2 179.14(17) . . . . ?
N2_2 N1_2 C1_2 C1_1 0.4(3) . . . . ?
N1_1 C1_1 C1_2 N1_2 97.9(2) . . . . ?
C2_1 C1_1 C1_2 N1_2 -86.2(2) . . . . ?
N1_1 C1_1 C1_2 C2_2 -80.9(2) . . . . ?
C2_1 C1_1 C1_2 C2_2 95.1(2) . . . . ?
C1_2 N1_2 N2_2 C8_2 169.40(19) . . . . ?
N1_2 C1_2 C2_2 C3_2 177.76(19) . . . . ?
C1_1 C1_2 C2_2 C3_2 -3.4(3) . . . . ?
N1_2 C1_2 C2_2 C7_2 -2.4(3) . . . . ?
C1_1 C1_2 C2_2 C7_2 176.41(18) . . . . ?
C7_2 C2_2 C3_2 C4_2 -0.3(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.5(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.7(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.7(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.4(4) . . . . ?
C5_2 C6_2 C7_2 O1_2 -179.2(2) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0(3) . . . . ?
C3_2 C2_2 C7_2 O1_2 179.17(18) . . . . ?
C1_2 C2_2 C7_2 O1_2 -0.7(3) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.1(3) . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.90(19) . . . . ?
N1_2 N2_2 C8_2 C13_2 -165.37(19) . . . . ?
N1_2 N2_2 C8_2 C9_2 14.0(3) . . . . ?
C13_2 C8_2 C9_2 C10_2 3.6(4) . . . . ?
N2_2 C8_2 C9_2 C10_2 -175.8(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -1.7(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 -1.3(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 2.5(4) . . . . ?
C11_2 C12_2 C13_2 C8_2 -0.6(4) . . . . ?
C9_2 C8_2 C13_2 C12_2 -2.4(3) . . . . ?
N2_2 C8_2 C13_2 C12_2 177.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.7(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.0(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.3(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.8(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C6_41 C1_41 C2_41 C3_41 0.0 . . . . ?
C1_41 C2_41 C3_41 C4_41 0.0 . . . . ?
C2_41 C3_41 C4_41 C5_41 0.0 . . . . ?
C3_41 C4_41 C5_41 C6_41 0.0 . . . . ?
C4_41 C5_41 C6_41 C1_41 0.0 . . . . ?
C2_41 C1_41 C6_41 C5_41 0.0 . . . . ?


####################################################################### 
# 
# 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_7Ph[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453543'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5k (K.Radacki, 2005-24)'
_audit_creation_date             2024-11-06
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H38 B Li N2 O2 S'
_chemical_formula_sum            'C31 H38 B Li N2 O2 S'
_chemical_formula_weight         520.44
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'
Li Li 0.0008 0.0003 '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'
S S 0.3331 0.5567 '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                   9.01030(10)
_cell_length_b                   15.58450(10)
_cell_length_c                   20.4878(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2876.92(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26433
_cell_measurement_theta_min      3.5340
_cell_measurement_theta_max      75.0280

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 -1 0.0615
0 0 1 0.0700
0 0 -1 0.0681
-1 -1 -2 0.0582
-1 -1 2 0.0519
1 1 -2 0.0643
-1 -1 0 0.0599
-1 0 2 0.0605
1 -1 -2 0.0589
-2 1 1 0.0734
2 -1 -1 0.0701
1 -2 0 0.0610
0 -1 0 0.0567
1 2 0 0.0607
-2 -1 -1 0.0635
0 -1 1 0.0784
0 1 1 0.0217
0 -1 -1 0.0332
1 0 2 0.0675
0 1 -2 0.0825
-1 0 -2 0.0715
-1 2 -1 0.0887

_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.941
_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     35.00  71.00   0.50    0.11    --   77.02 -95.00  90.00   72
  2  ω     38.00  65.00   0.50    0.11    --   58.86  15.00   0.00   54
  3  ω    103.00 129.00   0.50    0.11    --   84.75  15.00 -60.00   52
  4  ω     66.00  91.00   0.50    0.11    --   84.75 -95.00-180.00   50
  5  ω     71.00 109.00   0.50    0.11    --   58.86  15.00   0.00   76
  6  ω     67.00  92.00   0.50    0.11    --   84.75 -95.00-120.00   50
  7  ω     70.00 107.00   0.50    0.11    --   58.86  15.00 120.00   74
  8  ω     61.00  98.00   0.50    0.11    --   71.49-126.00-127.00   74
  9  ω     33.00  90.00   0.50    0.11    --   77.02-112.00 -90.00  114
 10  ω    -97.00 -58.00   0.50    0.11    --  -79.50 115.00  21.10   78
 11  ω    -56.00 -28.00   0.50    0.11    --  -60.41 126.00 -51.00   56
 12  ω     53.00  92.00   0.50    0.11    --   84.75 -95.00 -30.00   78
 13  ω     46.00  91.00   0.50    0.11    --   77.02-112.00-180.00   90
 14  ω     49.00  77.00   0.50    0.11    --   84.75-126.00-127.00   56
 15  ω    -73.00 -39.00   0.50    0.11    --  -69.94 -15.00  90.00   68
 16  ω     39.00  65.00   0.50    0.11    --   58.86  15.00 120.00   52
 17  ω     60.00 107.00   0.50    0.11    --   58.86  15.00-120.00   94
 18  ω     67.00  92.00   0.50    0.11    --   84.75 -95.00  90.00   50
 19  ω     49.00  77.00   0.50    0.11    --   84.75  15.00 -60.00   56
 20  ω     43.00  92.00   0.50    0.11    --   84.75 -95.00 -60.00   98
 21  ω     55.00 130.00   0.50    0.11    --   84.75  15.00   0.00  150
 22  ω     41.00  69.00   0.50    0.11    --   84.75-112.00 150.00   56
 23  ω     47.00  92.00   0.50    0.11    --   84.75 -95.00 -90.00   90
 24  ω     65.00  92.00   0.50    0.11    --   84.75 -95.00 120.00   54
 25  ω     21.00  48.00   0.50    0.11    --   58.86 -95.00 -90.00   54
 26  ω     62.00 135.00   0.50    0.11    --   84.75  15.00  90.00  146
 27  ω     25.00  54.00   0.50    0.11    --   58.86-126.00-127.00   58
 28  ω     42.00  88.00   0.50    0.11    --   84.75 -95.00  30.00   92
 29  ω     31.00  70.00   0.50    0.11    --   77.02-126.00-127.00   78
 30  ω     67.00  92.00   0.50    0.11    --   84.75 -95.00   0.00   50
 31  ω    -65.00 -29.00   0.50    0.11    --  -76.40 126.00 -51.00   72
 32  ω    -72.00 -31.00   0.50    0.11    --  -76.40 112.00 -90.00   82
 33  ω    -84.00 -59.00   0.50    0.11    --  -69.94 126.00 -51.00   50
 34  ω     59.00  92.00   0.50    0.11    --   84.75 -95.00-150.00   66
 35  ω    -93.00 -47.00   0.50    0.11    --  -79.50 106.00 -37.11   92
 36  ω   -119.00 -86.00   0.50    0.11    --  -69.94 -15.00  90.00   66
 37  ω   -127.00 -41.00   0.50    0.11    --  -76.40 -15.00-180.00  172
 38  ω   -126.00 -41.00   0.50    0.11    --  -76.40 -15.00  60.00  170
 39  ω     30.00  57.00   0.50    0.11    --   71.49 -95.00  60.00   54
 40  ω     19.00  65.00   0.50    0.11    --   58.86 -95.00 150.00   92
 41  ω     16.00  51.00   0.50    0.11    --   58.86 -95.00  90.00   70
 42  ω     65.00  91.00   0.50    0.11    --   84.75 -95.00 150.00   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0950915000
_diffrn_orient_matrix_UB_12      0.0821351000
_diffrn_orient_matrix_UB_13      0.0011328000
_diffrn_orient_matrix_UB_21      0.0086132000
_diffrn_orient_matrix_UB_22      0.0050377000
_diffrn_orient_matrix_UB_23      -0.0750046000
_diffrn_orient_matrix_UB_31      -0.1417505000
_diffrn_orient_matrix_UB_32      -0.0548443000
_diffrn_orient_matrix_UB_33      -0.0052290000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            39950
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_max         75.001
_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 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5811
_reflns_number_gt                5528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    1.000
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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)+(0.0350P)²+0.5579P] 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 2286 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5811
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.203
_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 0.3227(2) 0.49821(14) 0.41299(10) 0.0180(4) Uani 1 1 d . . . . .
N2_1 N 0.37877(17) 0.48486(10) 0.33857(7) 0.0187(3) Uani 1 1 d . . . . .
N3_1 N 0.48174(17) 0.53516(10) 0.30616(8) 0.0192(3) Uani 1 1 d . . . . .
C4_1 C 0.5341(2) 0.60338(12) 0.33417(9) 0.0199(4) Uani 1 1 d . . . . .
H4_1 H 0.608302 0.635145 0.311761 0.024 Uiso 1 1 calc R U . . .
C5_1 C 0.4872(2) 0.63366(12) 0.39666(9) 0.0191(4) Uani 1 1 d . . . . .
C6_1 C 0.3851(2) 0.59118(12) 0.43439(9) 0.0190(4) Uani 1 1 d . . . . .
C7_1 C 0.3532(2) 0.64024(13) 0.49147(10) 0.0261(4) Uani 1 1 d . . . . .
H7_1 H 0.283300 0.622413 0.523425 0.031 Uiso 1 1 calc R U . . .
C8_1 C 0.4311(2) 0.71461(13) 0.49633(10) 0.0284(4) Uani 1 1 d . . . . .
H8_1 H 0.422218 0.753752 0.531658 0.034 Uiso 1 1 calc R U . . .
S9_1 S 0.54749(5) 0.72939(3) 0.43111(2) 0.02402(11) Uani 1 1 d . . . . .
C1_2 C 0.1408(2) 0.49799(12) 0.41423(8) 0.0180(4) Uani 1 1 d . . . . .
C2_2 C 0.0612(2) 0.57191(12) 0.39752(9) 0.0211(4) Uani 1 1 d . . . . .
H2_2 H 0.114212 0.621933 0.384894 0.025 Uiso 1 1 calc R U . . .
C3_2 C -0.0941(2) 0.57436(13) 0.39884(10) 0.0236(4) Uani 1 1 d . . . . .
H3_2 H -0.144581 0.626018 0.388239 0.028 Uiso 1 1 calc R U . . .
C4_2 C -0.1743(2) 0.50189(14) 0.41552(9) 0.0239(4) Uani 1 1 d . . . . .
H4_2 H -0.279707 0.503036 0.415478 0.029 Uiso 1 1 calc R U . . .
C5_2 C -0.0988(2) 0.42768(13) 0.43228(10) 0.0232(4) Uani 1 1 d . . . . .
H5_2 H -0.152450 0.377392 0.443705 0.028 Uiso 1 1 calc R U . . .
C6_2 C 0.0559(2) 0.42683(12) 0.43238(9) 0.0207(4) Uani 1 1 d . . . . .
H6_2 H 0.105581 0.375825 0.445307 0.025 Uiso 1 1 calc R U . . .
C1_3 C 0.3925(2) 0.42671(12) 0.46300(9) 0.0195(4) Uani 1 1 d . . . . .
C2_3 C 0.3438(2) 0.42365(13) 0.52818(10) 0.0236(4) Uani 1 1 d . . . . .
H2_3 H 0.266762 0.461387 0.541574 0.028 Uiso 1 1 calc R U . . .
C3_3 C 0.4040(2) 0.36756(14) 0.57368(10) 0.0282(4) Uani 1 1 d . . . . .
H3_3 H 0.368859 0.367934 0.617403 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.5151(2) 0.31109(13) 0.55547(11) 0.0290(5) Uani 1 1 d . . . . .
H4_3 H 0.555930 0.272389 0.586474 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.5662(2) 0.31139(12) 0.49197(11) 0.0267(4) Uani 1 1 d . . . . .
H5_3 H 0.641533 0.272374 0.478913 0.032 Uiso 1 1 calc R U . . .
C6_3 C 0.5064(2) 0.36951(12) 0.44675(10) 0.0218(4) Uani 1 1 d . . . . .
H6_3 H 0.544668 0.370060 0.403539 0.026 Uiso 1 1 calc R U . . .
C1_4 C 0.3077(2) 0.43788(14) 0.22879(10) 0.0243(4) Uani 1 1 d . . . . .
H1_4 H 0.336640 0.491891 0.211452 0.029 Uiso 1 1 calc R U . . .
C2_4 C 0.3182(2) 0.42345(12) 0.29626(10) 0.0201(4) Uani 1 1 d . . . . .
C3_4 C 0.2659(2) 0.34462(12) 0.32016(10) 0.0241(4) Uani 1 1 d . . . . .
H3_4 H 0.268117 0.333553 0.365748 0.029 Uiso 1 1 calc R U . . .
C4_4 C 0.2110(2) 0.28250(13) 0.27773(11) 0.0283(5) Uani 1 1 d . . . . .
H4_4 H 0.175386 0.229731 0.294853 0.034 Uiso 1 1 calc R U . . .
C5_4 C 0.2075(2) 0.29634(14) 0.21099(11) 0.0305(5) Uani 1 1 d . . . . .
H5_4 H 0.172465 0.253021 0.182219 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.2559(2) 0.37454(15) 0.18699(10) 0.0305(5) Uani 1 1 d . . . . .
H6_4 H 0.253637 0.384959 0.141310 0.037 Uiso 1 1 calc R U . . .
Li1_5 Li 0.5820(4) 0.4837(2) 0.22581(16) 0.0256(7) Uani 1 1 d . . . . .
O1_6 O 0.58478(16) 0.51396(9) 0.13484(6) 0.0240(3) Uani 1 1 d . . . . .
C2_6 C 0.5806(3) 0.59841(13) 0.10690(10) 0.0309(5) Uani 1 1 d . . . . .
H2A_6 H 0.531591 0.596490 0.063679 0.037 Uiso 1 1 calc R U . . .
H2B_6 H 0.682901 0.620238 0.100864 0.037 Uiso 1 1 calc R U . . .
C4_6 C 0.6189(3) 0.44674(14) 0.08807(10) 0.0292(5) Uani 1 1 d . . . . .
H4A_6 H 0.559225 0.456098 0.048136 0.035 Uiso 1 1 calc R U . . .
H4B_6 H 0.589484 0.390710 0.106791 0.035 Uiso 1 1 calc R U . . .
C3_6 C 0.4967(3) 0.65637(13) 0.15156(11) 0.0333(5) Uani 1 1 d . . . . .
H3A_6 H 0.494220 0.714375 0.133113 0.050 Uiso 1 1 calc R U . . .
H3B_6 H 0.545591 0.657812 0.194266 0.050 Uiso 1 1 calc R U . . .
H3C_6 H 0.395023 0.635010 0.156640 0.050 Uiso 1 1 calc R U . . .
C5_6 C 0.7808(3) 0.44313(16) 0.06958(11) 0.0358(5) Uani 1 1 d . . . . .
H5A_6 H 0.796293 0.397426 0.037442 0.054 Uiso 1 1 calc R U . . .
H5B_6 H 0.840533 0.431356 0.108553 0.054 Uiso 1 1 calc R U . . .
H5C_6 H 0.810877 0.498261 0.050749 0.054 Uiso 1 1 calc R U . . .
O1_7 O 0.74229(16) 0.40972(9) 0.24484(7) 0.0299(3) Uani 1 1 d . . . . .
C2_7 C 0.8945(2) 0.43808(15) 0.24960(11) 0.0320(5) Uani 1 1 d . . . . .
H2A_7 H 0.957456 0.404714 0.219187 0.038 Uiso 1 1 calc R U . . .
H2B_7 H 0.931821 0.428838 0.294510 0.038 Uiso 1 1 calc R U . . .
C3_7 C 0.9019(3) 0.53210(15) 0.23266(11) 0.0338(5) Uani 1 1 d . . . . .
H3A_7 H 0.871015 0.540313 0.187221 0.051 Uiso 1 1 calc R U . . .
H3B_7 H 1.003827 0.552732 0.238216 0.051 Uiso 1 1 calc R U . . .
H3C_7 H 0.835515 0.564379 0.261535 0.051 Uiso 1 1 calc R U . . .
C4_7 C 0.7186(3) 0.32285(15) 0.26603(13) 0.0403(6) Uani 1 1 d . . . . .
H4A_7 H 0.611032 0.313872 0.273175 0.048 Uiso 1 1 calc R U . . .
H4B_7 H 0.769421 0.314256 0.308363 0.048 Uiso 1 1 calc R U . . .
C5_7 C 0.7739(3) 0.25673(15) 0.21830(14) 0.0412(6) Uani 1 1 d . . . . .
H5A_7 H 0.731873 0.268299 0.175064 0.062 Uiso 1 1 calc R U . . .
H5B_7 H 0.743355 0.199471 0.232812 0.062 Uiso 1 1 calc R U . . .
H5C_7 H 0.882419 0.259380 0.215952 0.062 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 C6_1 1.615(3) . ?
B1_1 N2_1 1.619(2) . ?
B1_1 C1_3 1.639(3) . ?
B1_1 C1_2 1.639(3) . ?
N2_1 N3_1 1.384(2) . ?
N2_1 C2_4 1.402(2) . ?
N3_1 C4_1 1.297(2) . ?
N3_1 Li1_5 2.042(4) . ?
C4_1 C5_1 1.428(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.372(3) . ?
C5_1 S9_1 1.7376(19) . ?
C6_1 C7_1 1.427(3) . ?
C7_1 C8_1 1.359(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 S9_1 1.714(2) . ?
C8_1 H8_1 0.9500 . ?
C1_2 C6_2 1.398(3) . ?
C1_2 C2_2 1.399(3) . ?
C2_2 C3_2 1.400(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.384(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.400(3) . ?
C1_3 C2_3 1.407(3) . ?
C2_3 C3_3 1.388(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.384(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.380(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.403(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.388(3) . ?
C1_4 C2_4 1.404(3) . ?
C1_4 Li1_5 2.573(4) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.404(3) . ?
C3_4 C4_4 1.392(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.385(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
Li1_5 O1_7 1.888(4) . ?
Li1_5 O1_6 1.923(4) . ?
O1_6 C2_6 1.436(2) . ?
O1_6 C4_6 1.453(2) . ?
C2_6 C3_6 1.492(3) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C4_6 C5_6 1.508(3) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
O1_7 C4_7 1.438(3) . ?
O1_7 C2_7 1.445(3) . ?
C2_7 C3_7 1.507(3) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 C5_7 1.505(3) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 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
C6_1 B1_1 N2_1 105.21(15) . . ?
C6_1 B1_1 C1_3 107.85(15) . . ?
N2_1 B1_1 C1_3 112.43(15) . . ?
C6_1 B1_1 C1_2 110.23(15) . . ?
N2_1 B1_1 C1_2 109.04(15) . . ?
C1_3 B1_1 C1_2 111.87(15) . . ?
N3_1 N2_1 C2_4 110.55(15) . . ?
N3_1 N2_1 B1_1 126.01(15) . . ?
C2_4 N2_1 B1_1 123.25(15) . . ?
C4_1 N3_1 N2_1 119.72(16) . . ?
C4_1 N3_1 Li1_5 121.16(16) . . ?
N2_1 N3_1 Li1_5 117.45(15) . . ?
N3_1 C4_1 C5_1 124.02(17) . . ?
N3_1 C4_1 H4_1 118.0 . . ?
C5_1 C4_1 H4_1 118.0 . . ?
C6_1 C5_1 C4_1 122.97(17) . . ?
C6_1 C5_1 S9_1 113.27(14) . . ?
C4_1 C5_1 S9_1 123.72(14) . . ?
C5_1 C6_1 C7_1 109.79(17) . . ?
C5_1 C6_1 B1_1 120.89(17) . . ?
C7_1 C6_1 B1_1 129.29(17) . . ?
C8_1 C7_1 C6_1 114.39(19) . . ?
C8_1 C7_1 H7_1 122.8 . . ?
C6_1 C7_1 H7_1 122.8 . . ?
C7_1 C8_1 S9_1 111.94(15) . . ?
C7_1 C8_1 H8_1 124.0 . . ?
S9_1 C8_1 H8_1 124.0 . . ?
C8_1 S9_1 C5_1 90.58(9) . . ?
C6_2 C1_2 C2_2 115.96(17) . . ?
C6_2 C1_2 B1_1 123.58(17) . . ?
C2_2 C1_2 B1_1 120.45(17) . . ?
C1_2 C2_2 C3_2 121.99(18) . . ?
C1_2 C2_2 H2_2 119.0 . . ?
C3_2 C2_2 H2_2 119.0 . . ?
C4_2 C3_2 C2_2 120.30(19) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 119.10(18) . . ?
C3_2 C4_2 H4_2 120.5 . . ?
C5_2 C4_2 H4_2 120.5 . . ?
C4_2 C5_2 C6_2 119.96(18) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 122.65(18) . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C1_2 C6_2 H6_2 118.7 . . ?
C6_3 C1_3 C2_3 115.68(18) . . ?
C6_3 C1_3 B1_1 124.45(17) . . ?
C2_3 C1_3 B1_1 119.78(17) . . ?
C3_3 C2_3 C1_3 122.46(19) . . ?
C3_3 C2_3 H2_3 118.8 . . ?
C1_3 C2_3 H2_3 118.8 . . ?
C4_3 C3_3 C2_3 120.1(2) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.54(19) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 119.79(19) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C1_3 C6_3 C5_3 122.37(19) . . ?
C1_3 C6_3 H6_3 118.8 . . ?
C5_3 C6_3 H6_3 118.8 . . ?
C6_4 C1_4 C2_4 121.1(2) . . ?
C6_4 C1_4 Li1_5 120.39(16) . . ?
C2_4 C1_4 Li1_5 90.20(14) . . ?
C6_4 C1_4 H1_4 119.5 . . ?
C2_4 C1_4 H1_4 119.5 . . ?
Li1_5 C1_4 H1_4 58.8 . . ?
N2_1 C2_4 C1_4 121.72(18) . . ?
N2_1 C2_4 C3_4 120.81(17) . . ?
C1_4 C2_4 C3_4 117.47(18) . . ?
C4_4 C3_4 C2_4 120.66(19) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C5_4 C4_4 C3_4 121.1(2) . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C4_4 C5_4 C6_4 118.71(19) . . ?
C4_4 C5_4 H5_4 120.6 . . ?
C6_4 C5_4 H5_4 120.6 . . ?
C5_4 C6_4 C1_4 120.9(2) . . ?
C5_4 C6_4 H6_4 119.6 . . ?
C1_4 C6_4 H6_4 119.6 . . ?
O1_7 Li1_5 O1_6 109.88(17) . . ?
O1_7 Li1_5 N3_1 114.32(18) . . ?
O1_6 Li1_5 N3_1 133.69(19) . . ?
O1_7 Li1_5 C1_4 124.06(17) . . ?
O1_6 Li1_5 C1_4 95.93(15) . . ?
N3_1 Li1_5 C1_4 70.42(12) . . ?
C2_6 O1_6 C4_6 113.80(15) . . ?
C2_6 O1_6 Li1_5 127.67(16) . . ?
C4_6 O1_6 Li1_5 117.72(16) . . ?
O1_6 C2_6 C3_6 108.88(17) . . ?
O1_6 C2_6 H2A_6 109.9 . . ?
C3_6 C2_6 H2A_6 109.9 . . ?
O1_6 C2_6 H2B_6 109.9 . . ?
C3_6 C2_6 H2B_6 109.9 . . ?
H2A_6 C2_6 H2B_6 108.3 . . ?
O1_6 C4_6 C5_6 113.42(18) . . ?
O1_6 C4_6 H4A_6 108.9 . . ?
C5_6 C4_6 H4A_6 108.9 . . ?
O1_6 C4_6 H4B_6 108.9 . . ?
C5_6 C4_6 H4B_6 108.9 . . ?
H4A_6 C4_6 H4B_6 107.7 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C4_7 O1_7 C2_7 114.13(17) . . ?
C4_7 O1_7 Li1_5 121.57(18) . . ?
C2_7 O1_7 Li1_5 123.59(17) . . ?
O1_7 C2_7 C3_7 108.88(17) . . ?
O1_7 C2_7 H2A_7 109.9 . . ?
C3_7 C2_7 H2A_7 109.9 . . ?
O1_7 C2_7 H2B_7 109.9 . . ?
C3_7 C2_7 H2B_7 109.9 . . ?
H2A_7 C2_7 H2B_7 108.3 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
O1_7 C4_7 C5_7 113.5(2) . . ?
O1_7 C4_7 H4A_7 108.9 . . ?
C5_7 C4_7 H4A_7 108.9 . . ?
O1_7 C4_7 H4B_7 108.9 . . ?
C5_7 C4_7 H4B_7 108.9 . . ?
H4A_7 C4_7 H4B_7 107.7 . . ?
C4_7 C5_7 H5A_7 109.5 . . ?
C4_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C4_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?

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
C6_1 B1_1 N2_1 N3_1 11.3(2) . . . . ?
C1_3 B1_1 N2_1 N3_1 -105.78(19) . . . . ?
C1_2 B1_1 N2_1 N3_1 129.56(17) . . . . ?
C6_1 B1_1 N2_1 C2_4 -163.11(16) . . . . ?
C1_3 B1_1 N2_1 C2_4 79.8(2) . . . . ?
C1_2 B1_1 N2_1 C2_4 -44.9(2) . . . . ?
C2_4 N2_1 N3_1 C4_1 169.99(16) . . . . ?
B1_1 N2_1 N3_1 C4_1 -5.0(3) . . . . ?
C2_4 N2_1 N3_1 Li1_5 -24.5(2) . . . . ?
B1_1 N2_1 N3_1 Li1_5 160.43(17) . . . . ?
N2_1 N3_1 C4_1 C5_1 -3.1(3) . . . . ?
Li1_5 N3_1 C4_1 C5_1 -168.01(18) . . . . ?
N3_1 C4_1 C5_1 C6_1 2.5(3) . . . . ?
N3_1 C4_1 C5_1 S9_1 -174.91(15) . . . . ?
C4_1 C5_1 C6_1 C7_1 -175.75(18) . . . . ?
S9_1 C5_1 C6_1 C7_1 1.9(2) . . . . ?
C4_1 C5_1 C6_1 B1_1 6.0(3) . . . . ?
S9_1 C5_1 C6_1 B1_1 -176.34(14) . . . . ?
N2_1 B1_1 C6_1 C5_1 -11.2(2) . . . . ?
C1_3 B1_1 C6_1 C5_1 108.99(19) . . . . ?
C1_2 B1_1 C6_1 C5_1 -128.61(18) . . . . ?
N2_1 B1_1 C6_1 C7_1 170.88(19) . . . . ?
C1_3 B1_1 C6_1 C7_1 -68.9(2) . . . . ?
C1_2 B1_1 C6_1 C7_1 53.5(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.5(3) . . . . ?
B1_1 C6_1 C7_1 C8_1 176.62(19) . . . . ?
C6_1 C7_1 C8_1 S9_1 0.4(2) . . . . ?
C7_1 C8_1 S9_1 C5_1 0.64(17) . . . . ?
C6_1 C5_1 S9_1 C8_1 -1.53(16) . . . . ?
C4_1 C5_1 S9_1 C8_1 176.15(17) . . . . ?
C6_1 B1_1 C1_2 C6_2 -144.83(18) . . . . ?
N2_1 B1_1 C1_2 C6_2 100.15(19) . . . . ?
C1_3 B1_1 C1_2 C6_2 -24.8(2) . . . . ?
C6_1 B1_1 C1_2 C2_2 34.2(2) . . . . ?
N2_1 B1_1 C1_2 C2_2 -80.8(2) . . . . ?
C1_3 B1_1 C1_2 C2_2 154.21(16) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.1(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -179.17(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.5(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.5(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.2(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.9(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.8(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 -179.14(18) . . . . ?
C6_1 B1_1 C1_3 C6_3 -105.3(2) . . . . ?
N2_1 B1_1 C1_3 C6_3 10.2(3) . . . . ?
C1_2 B1_1 C1_3 C6_3 133.31(19) . . . . ?
C6_1 B1_1 C1_3 C2_3 70.9(2) . . . . ?
N2_1 B1_1 C1_3 C2_3 -173.61(17) . . . . ?
C1_2 B1_1 C1_3 C2_3 -50.5(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(3) . . . . ?
B1_1 C1_3 C2_3 C3_3 -176.64(18) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.8(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.4(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.4(3) . . . . ?
B1_1 C1_3 C6_3 C5_3 177.72(18) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.8(3) . . . . ?
N3_1 N2_1 C2_4 C1_4 -28.1(2) . . . . ?
B1_1 N2_1 C2_4 C1_4 147.12(18) . . . . ?
N3_1 N2_1 C2_4 C3_4 151.66(17) . . . . ?
B1_1 N2_1 C2_4 C3_4 -33.1(3) . . . . ?
C6_4 C1_4 C2_4 N2_1 176.02(18) . . . . ?
Li1_5 C1_4 C2_4 N2_1 49.65(19) . . . . ?
C6_4 C1_4 C2_4 C3_4 -3.7(3) . . . . ?
Li1_5 C1_4 C2_4 C3_4 -130.09(17) . . . . ?
N2_1 C2_4 C3_4 C4_4 -177.55(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.2(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.8(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.3(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.5(3) . . . . ?
Li1_5 C1_4 C6_4 C5_4 113.5(2) . . . . ?
C4_6 O1_6 C2_6 C3_6 160.90(18) . . . . ?
Li1_5 O1_6 C2_6 C3_6 -29.7(3) . . . . ?
C2_6 O1_6 C4_6 C5_6 76.1(2) . . . . ?
Li1_5 O1_6 C4_6 C5_6 -94.4(2) . . . . ?
O1_6 Li1_5 O1_7 C4_7 -115.7(2) . . . . ?
N3_1 Li1_5 O1_7 C4_7 78.5(2) . . . . ?
C1_4 Li1_5 O1_7 C4_7 -3.6(3) . . . . ?
O1_6 Li1_5 O1_7 C2_7 74.5(2) . . . . ?
N3_1 Li1_5 O1_7 C2_7 -91.3(2) . . . . ?
C1_4 Li1_5 O1_7 C2_7 -173.38(17) . . . . ?
C4_7 O1_7 C2_7 C3_7 -174.27(18) . . . . ?
Li1_5 O1_7 C2_7 C3_7 -3.8(3) . . . . ?
C2_7 O1_7 C4_7 C5_7 -74.5(3) . . . . ?
Li1_5 O1_7 C4_7 C5_7 114.8(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_5CF3[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453544'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-11
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C35 H38 B F6 Li N2 O2'
_chemical_formula_sum            'C35 H38 B F6 Li N2 O2'
_chemical_formula_weight         650.42
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'
Li Li 0.0008 0.0003 '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'
F F 0.0727 0.0534 '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                   13.06060(10)
_cell_length_b                   14.89200(10)
_cell_length_c                   17.83520(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.73
_cell_angle_gamma                90
_cell_volume                     3419.02(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48658
_cell_measurement_theta_min      2.9740
_cell_measurement_theta_max      73.1740

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.599
_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
-6 -7 0 0.0743
4 4 -10 0.1469
0 0 -11 0.1788
0 0 11 0.1698
-3 -4 10 0.1588
6 -6 0 0.0399
6 7 1 0.0717
6 7 0 0.0699
-6 6 0 0.0361
-6 -6 -3 0.0918

_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.936
_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   -107.00 -35.94   0.38    0.17    --  -79.50 138.00 143.07  187
  2  ω   -106.00 -35.70   0.38    0.17    --  -79.50 136.00  96.08  185
  3  ω   -103.00 -40.68   0.38    0.17    --  -79.50 133.00  -3.53  164
  4  ω   -107.00 -35.94   0.38    0.17    --  -79.50 138.00-139.36  187
  5  ω   -103.00 -36.12   0.38    0.17    --  -79.50 132.00 -94.13  176
  6  ω    -97.00 -35.82   0.38    0.17    --  -79.50 116.00-115.78  161
  7  ω    -98.00 -35.68   0.38    0.17    --  -79.50 118.00 -57.85  164
  8  ω    -98.00 -35.68   0.38    0.17    --  -79.50 118.00 -57.85  164
  9  ω    -97.00 -36.96   0.38    0.17    --  -79.50 115.00 -42.55  158
 10  ω    -97.00 -36.96   0.38    0.17    --  -79.50 114.00-178.86  158
 11  ω    -97.00 -36.96   0.38    0.17    --  -79.50 115.00 -14.71  158
 12  ω    -97.00 -36.96   0.38    0.17    --  -79.50 114.00  43.16  158
 13  ω    -97.00 -36.96   0.38    0.17    --  -79.50 114.00 101.32  158
 14  ω    -92.00 -33.86   0.38    0.17    --  -76.35 112.00  30.00  153
 15  ω    -97.00 -36.96   0.38    0.17    --  -79.50 114.00  74.87  158
 16  ω    -97.00 -36.96   0.38    0.17    --  -79.50 114.00 139.05  158
 17  ω    -85.00 -18.12   0.38    0.17    --  -61.61 125.00 120.00  176
 18  ω    -33.00  -4.88   0.38    0.17    --  -18.00 111.00 142.38   74
 19  ω     24.00  53.26   0.38    0.17    --   10.00  61.00 144.47   77
 20  ω     32.00  59.36   0.38    0.17    --   18.00  59.00  50.53   72
 21  ω     62.00  90.88   0.38    0.17    --   46.00  52.00-102.17   76
 22  ω     58.00  86.88   0.38    0.17    --   42.00  52.00-129.56   76
 23  ω     33.00  59.22   0.38    0.17    --   18.00  57.00-179.43   69
 24  ω     28.00  55.36   0.38    0.17    --   14.00  60.00-124.33   72
 25  ω     42.00  71.64   0.38    0.17    --   26.00  51.00 -40.78   78
 26  ω     54.00  82.88   0.38    0.17    --   38.00  52.00  95.31   76
 27  ω     46.00  74.88   0.38    0.17    --   30.00  52.00  77.33   76
 28  ω     42.00  71.64   0.38    0.17    --   26.00  49.00   1.66   78
 29  ω     40.00  97.00   0.38    0.17    --   83.50-115.00  -9.57  150
 30  ω     40.00  85.22   0.38    0.17    --   80.28 -95.00  30.00  119
 31  ω     43.00  89.36   0.38    0.17    --   83.50 -98.00 132.52  122
 32  ω     19.00  65.36   0.38    0.17    --   60.16 -95.00 120.00  122
 33  ω     33.00  78.22   0.38    0.17    --   73.63 -95.00-180.00  119
 34  ω     40.00  85.22   0.38    0.17    --   80.28 -95.00-150.00  119
 35  ω     42.00  91.02   0.38    0.17    --   83.50-100.00 -88.49  129
 36  ω   -124.00 -57.12   0.38    0.17    --  -76.35 -15.00 120.00  176
 37  ω   -122.00 -95.78   0.38    0.17    --  -79.50 -65.00 177.12   69
 38  ω   -125.00 -95.36   0.38    0.17    --  -79.50 -56.00  37.17   78
 39  ω   -120.00 -90.36   0.38    0.17    --  -74.00 -53.00  65.34   78
 40  ω   -118.00 -89.12   0.38    0.17    --  -74.00 -59.00 -24.04   76
 41  ω   -125.00 -95.36   0.38    0.17    --  -79.50 -53.00 -12.94   78
 42  ω   -119.00 -90.12   0.38    0.17    --  -74.00 -55.00 -62.25   76
 43  ω   -125.00 -95.36   0.38    0.17    --  -79.50 -55.00-112.43   78
 44  ω   -104.00 -74.36   0.38    0.17    --  -58.00 -52.00-162.09   78
 45  ω   -125.00 -96.12   0.38    0.17    --  -79.50 -54.00-152.97   76
 46  ω   -104.00 -74.36   0.38    0.17    --  -58.00 -52.00 -65.51   78
 47  ω   -108.00 -79.12   0.38    0.17    --  -62.00 -51.00  -1.59   76
 48  ω   -126.00 -96.36   0.38    0.17    --  -79.50 -51.00  19.58   78
 49  ω   -126.00 -97.12   0.38    0.17    --  -79.50 -49.00  78.09   76
 50  ω   -118.00 -86.08   0.38    0.17    --  -70.00 -45.00  77.96   84
 51  ω   -105.00 -75.36   0.38    0.17    --  -58.00 -49.00 162.57   78
 52  ω    -96.00 -66.36   0.38    0.17    --  -50.00 -52.00 121.66   78
 53  ω   -100.00 -70.36   0.38    0.17    --  -54.00 -52.00  91.97   78
 54  ω   -128.00 -94.94   0.38    0.17    --  -79.50 -43.00  96.85   87
 55  ω   -128.00 -94.94   0.38    0.17    --  -79.50 -42.00 133.47   87
 56  ω   -122.00 -90.08   0.38    0.17    --  -74.00 -44.00  37.66   84
 57  ω   -127.00 -93.18   0.38    0.17    --  -78.00 -39.00 109.63   89
 58  ω   -128.00 -94.94   0.38    0.17    --  -79.50 -42.00  -4.88   87
 59  ω   -114.00 -82.08   0.38    0.17    --  -66.00 -44.00 -97.77   84
 60  ω   -124.00 -57.12   0.38    0.17    --  -76.35 -15.00-150.00  176
 61  ω   -124.00 -57.12   0.38    0.17    --  -76.35 -15.00 -90.00  176
 62  ω   -122.00 -88.94   0.38    0.17    --  -74.00 -41.00-110.85   87
 63  ω   -122.00 -90.08   0.38    0.17    --  -74.00 -42.00-146.97   84
 64  ω   -124.00 -88.28   0.38    0.17    --  -79.50-132.00 -92.83   94
 65  ω   -124.00 -94.36   0.38    0.17    --  -79.50-120.00 -19.53   78
 66  ω   -125.00 -91.18   0.38    0.17    --  -79.50-126.00 113.81   89
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0304286000
_diffrn_orient_matrix_UB_12      0.0865821000
_diffrn_orient_matrix_UB_13      -0.0381085000
_diffrn_orient_matrix_UB_21      -0.1000956000
_diffrn_orient_matrix_UB_22      0.0457463000
_diffrn_orient_matrix_UB_23      0.0155976000
_diffrn_orient_matrix_UB_31      0.0580454000
_diffrn_orient_matrix_UB_32      0.0334929000
_diffrn_orient_matrix_UB_33      0.0773421000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            79385
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.890
_diffrn_reflns_theta_max         75.144
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6871
_reflns_number_gt                6462
_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 43.112a 64-bit (release 01-03-2024))
;
_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          
;
 Both diethylether molecules are disordered. The atomic displacement 
 parameters of all Et2O atoms O1_7 to C4_81 were restraint with RIGU with esd 
 = 0.008 keyword in ShelXL input ('enhanced rigid bond' restraint for all 
 bonds in the connectivity list). The displacement parameters of all Et2O 
 atoms O1_7 to C4_81 were restrained to the same value with similarity 
 restraint SIMU (esd = 0.008). The Uii displacement parameters of all Et2O 
 atoms O1_7 to C4_81 were restrained with ISOR keyword with esd = 0.008 to 
 approximate isotropic behavior. The distances between atoms Li1_6 and O1_7 
 and Li1_6 and O1_71 were restrained during refinement to the same value 
 using SADI with esd = 0.002.The distances between atoms Li1_6 and O1_8 and 
 Li1_6 and O1_81 were restrained during refinement to the same value using 
 SADI with esd = 0.002. Both CF3 groups are disordered. The atomic 
 displacement parameters of all CF3 groups atoms C1_4 to F3_51 were restraint 
 with RIGU with esd = 0.008 keyword in ShelXL input ('enhanced rigid bond' 
 restraint for all bonds in the connectivity list). The displacement 
 parameters of all CF3 groups atoms C1_4 to F3_51 were restrained to the same 
 value with similarity restraint SIMU (esd = 0.008). The Uii displacement 
 parameters of all CF3 groups atoms C1_4 to F3_51 were restrained with ISOR 
 keyword with esd = 0.008 to approximate isotropic behavior. The distances 
 between atoms C4_2 and C1_4 and C4_2 and C1_41 were restrained during 
 refinement to the same value using SADI with esd = 0.002.The distances 
 between atoms C4_3 and C1_5 and C4_3 and C1_51 were restrained during 
 refinement to the same value using SADI with esd = 0.002.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0594P)²+1.1237P] 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         6871
_refine_ls_number_parameters     590
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.039
_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
N1_1 N 0.48398(8) 0.44826(7) 0.74673(6) 0.0348(2) Uani 1 1 d . . . . .
C1_1 C 0.57861(10) 0.54363(9) 0.83340(8) 0.0406(3) Uani 1 1 d . . . . .
H1_1 H 0.636026 0.551946 0.873239 0.049 Uiso 1 1 calc R U . . .
B1_1 B 0.38104(11) 0.50459(10) 0.73978(8) 0.0357(3) Uani 1 1 d . . . . .
N2_1 N 0.56983(8) 0.46564(7) 0.80103(6) 0.0376(2) Uani 1 1 d . . . . .
C2_1 C 0.50941(10) 0.61980(9) 0.81489(8) 0.0385(3) Uani 1 1 d . . . . .
C3_1 C 0.53880(11) 0.70502(10) 0.84379(9) 0.0458(3) Uani 1 1 d . . . . .
H3_1 H 0.602634 0.712775 0.877620 0.055 Uiso 1 1 calc R U . . .
C4_1 C 0.47458(12) 0.77812(9) 0.82296(10) 0.0501(4) Uani 1 1 d . . . . .
H4_1 H 0.493522 0.835857 0.843364 0.060 Uiso 1 1 calc R U . . .
C5_1 C 0.38275(11) 0.76672(9) 0.77233(9) 0.0481(3) Uani 1 1 d . . . . .
H5_1 H 0.339366 0.816940 0.757048 0.058 Uiso 1 1 calc R U . . .
C6_1 C 0.35407(11) 0.68206(9) 0.74392(9) 0.0430(3) Uani 1 1 d . . . . .
H6_1 H 0.291072 0.675386 0.708942 0.052 Uiso 1 1 calc R U . . .
C7_1 C 0.41528(10) 0.60615(8) 0.76529(7) 0.0366(3) Uani 1 1 d . . . . .
C1_2 C 0.30983(9) 0.46658(8) 0.80016(7) 0.0340(3) Uani 1 1 d . . . . .
C2_2 C 0.34394(10) 0.39655(9) 0.85042(8) 0.0408(3) Uani 1 1 d . . . . .
H2_2 H 0.407770 0.367765 0.846605 0.049 Uiso 1 1 calc R U . . .
C3_2 C 0.28857(10) 0.36739(10) 0.90553(8) 0.0418(3) Uani 1 1 d . . . . .
H3_2 H 0.314398 0.319575 0.938657 0.050 Uiso 1 1 calc R U . . .
C4_2 C 0.19517(9) 0.40845(9) 0.91202(7) 0.0355(3) Uani 1 1 d D . . . .
C5_2 C 0.15852(10) 0.47825(9) 0.86354(8) 0.0386(3) Uani 1 1 d . . . . .
H5_2 H 0.094550 0.506637 0.867619 0.046 Uiso 1 1 calc R U . . .
C6_2 C 0.21562(10) 0.50656(8) 0.80897(8) 0.0376(3) Uani 1 1 d . . . . .
H6_2 H 0.189788 0.554861 0.776401 0.045 Uiso 1 1 calc R U . . .
C1_3 C 0.32498(11) 0.50719(9) 0.65092(8) 0.0401(3) Uani 1 1 d . . . . .
C2_3 C 0.22149(12) 0.48738(10) 0.62409(9) 0.0490(3) Uani 1 1 d . . . . .
H2_3 H 0.179659 0.465240 0.658717 0.059 Uiso 1 1 calc R U . . .
C3_3 C 0.17698(13) 0.49885(11) 0.54822(9) 0.0550(4) Uani 1 1 d . . . . .
H3_3 H 0.105798 0.484846 0.531598 0.066 Uiso 1 1 calc R U . . .
C4_3 C 0.23705(13) 0.53081(10) 0.49702(8) 0.0500(4) Uani 1 1 d D . . . .
C5_3 C 0.34155(13) 0.54941(11) 0.52109(9) 0.0521(4) Uani 1 1 d . . . . .
H5_3 H 0.383468 0.569930 0.485925 0.063 Uiso 1 1 calc R U . . .
C6_3 C 0.38379(12) 0.53771(10) 0.59671(8) 0.0471(3) Uani 1 1 d . . . . .
H6_3 H 0.455318 0.550754 0.612837 0.056 Uiso 1 1 calc R U . . .
C1_4 C 0.1388(6) 0.3763(7) 0.9727(4) 0.0395(7) Uani 0.870(11) 1 d D U P A 1
F1_4 F 0.19570(19) 0.3821(3) 1.04196(11) 0.0620(7) Uani 0.870(11) 1 d . U P A 1
F2_4 F 0.1108(3) 0.29037(14) 0.9634(2) 0.0618(7) Uani 0.870(11) 1 d . U P A 1
F3_4 F 0.0507(3) 0.4222(3) 0.9749(2) 0.0643(8) Uani 0.870(11) 1 d . U P A 1
C1_41 C 0.133(5) 0.381(6) 0.971(3) 0.049(3) Uani 0.130(11) 1 d D U P A 2
F1_41 F 0.1739(13) 0.4209(15) 1.0396(8) 0.057(3) Uani 0.130(11) 1 d . U P A 2
F2_41 F 0.1453(15) 0.2915(11) 0.9914(10) 0.055(3) Uani 0.130(11) 1 d . U P A 2
F3_41 F 0.0408(17) 0.3989(14) 0.9635(14) 0.049(3) Uani 0.130(11) 1 d . U P A 2
C1_5 C 0.1850(10) 0.5485(11) 0.4175(3) 0.0527(17) Uani 0.56(4) 1 d D U P B 1
F1_5 F 0.0813(9) 0.5319(8) 0.4036(7) 0.0677(18) Uani 0.56(4) 1 d . U P B 1
F2_5 F 0.1977(8) 0.6347(7) 0.3971(5) 0.072(2) Uani 0.56(4) 1 d . U P B 1
F3_5 F 0.2262(11) 0.4968(6) 0.3694(6) 0.0808(19) Uani 0.56(4) 1 d . U P B 1
C1_51 C 0.2029(15) 0.5448(15) 0.4139(3) 0.055(2) Uani 0.44(4) 1 d D U P B 2
F1_51 F 0.1020(13) 0.5213(9) 0.3938(8) 0.067(2) Uani 0.44(4) 1 d . U P B 2
F2_51 F 0.2056(8) 0.6308(7) 0.3933(5) 0.0437(16) Uani 0.44(4) 1 d . U P B 2
F3_51 F 0.2554(14) 0.5007(7) 0.3660(6) 0.070(2) Uani 0.44(4) 1 d . U P B 2
Li1_6 Li 0.6482(2) 0.35258(19) 0.84339(15) 0.0541(6) Uani 1 1 d D . . . .
O1_7 O 0.5830(16) 0.2832(11) 0.9136(9) 0.0503(14) Uani 0.565(4) 1 d D U P C 1
C1_7 C 0.5076(3) 0.16380(19) 0.83026(17) 0.0562(9) Uani 0.565(4) 1 d . U P C 1
H1A_7 H 0.472965 0.105184 0.825969 0.084 Uiso 0.565(4) 1 calc R U P C 1
H1B_7 H 0.462419 0.208347 0.800718 0.084 Uiso 0.565(4) 1 calc R U P C 1
H1C_7 H 0.573055 0.159552 0.810575 0.084 Uiso 0.565(4) 1 calc R U P C 1
C2_7 C 0.5290(3) 0.19133(18) 0.91067(19) 0.0472(7) Uani 0.565(4) 1 d . U P C 1
H2A_7 H 0.574542 0.146844 0.941212 0.057 Uiso 0.565(4) 1 calc R U P C 1
H2B_7 H 0.463405 0.195860 0.931310 0.057 Uiso 0.565(4) 1 calc R U P C 1
C3_7 C 0.5961(8) 0.2943(5) 0.9885(6) 0.0496(12) Uani 0.565(4) 1 d . U P C 1
H3A_7 H 0.650980 0.253461 1.014024 0.060 Uiso 0.565(4) 1 calc R U P C 1
H3B_7 H 0.530746 0.280750 1.007484 0.060 Uiso 0.565(4) 1 calc R U P C 1
C4_7 C 0.6286(11) 0.3957(10) 1.0057(10) 0.074(2) Uani 0.565(4) 1 d . U P C 1
H4A_7 H 0.638987 0.406246 1.060748 0.112 Uiso 0.565(4) 1 calc R U P C 1
H4B_7 H 0.693398 0.408229 0.986818 0.112 Uiso 0.565(4) 1 calc R U P C 1
H4C_7 H 0.573670 0.435403 0.980306 0.112 Uiso 0.565(4) 1 calc R U P C 1
O1_71 O 0.585(2) 0.2770(14) 0.9109(12) 0.0500(16) Uani 0.435(4) 1 d D U P C 2
C1_71 C 0.4586(3) 0.1670(3) 0.8800(2) 0.0548(11) Uani 0.435(4) 1 d . U P C 2
H1A_71 H 0.445156 0.107783 0.856538 0.082 Uiso 0.435(4) 1 calc R U P C 2
H1B_71 H 0.447614 0.164581 0.932993 0.082 Uiso 0.435(4) 1 calc R U P C 2
H1C_71 H 0.411169 0.211151 0.852016 0.082 Uiso 0.435(4) 1 calc R U P C 2
C2_71 C 0.5681(3) 0.1939(2) 0.8778(2) 0.0453(9) Uani 0.435(4) 1 d . U P C 2
H2A_71 H 0.616607 0.149433 0.905680 0.054 Uiso 0.435(4) 1 calc R U P C 2
H2B_71 H 0.580044 0.196154 0.824442 0.054 Uiso 0.435(4) 1 calc R U P C 2
C3_71 C 0.5903(11) 0.3126(7) 0.9951(8) 0.0570(18) Uani 0.435(4) 1 d . U P C 2
H3A_71 H 0.519244 0.325035 1.004838 0.068 Uiso 0.435(4) 1 calc R U P C 2
H3B_71 H 0.621943 0.266379 1.031785 0.068 Uiso 0.435(4) 1 calc R U P C 2
C4_71 C 0.6492(13) 0.3903(12) 1.0045(12) 0.063(3) Uani 0.435(4) 1 d . U P C 2
H4A_71 H 0.652494 0.412631 1.056520 0.094 Uiso 0.435(4) 1 calc R U P C 2
H4B_71 H 0.719527 0.377378 0.995215 0.094 Uiso 0.435(4) 1 calc R U P C 2
H4C_71 H 0.617113 0.435872 0.968342 0.094 Uiso 0.435(4) 1 calc R U P C 2
O1_8 O 0.78790(17) 0.3090(3) 0.8475(4) 0.0579(10) Uani 0.537(5) 1 d D U P C 1
C1_8 C 0.8686(3) 0.1998(3) 0.9365(3) 0.0816(14) Uani 0.537(5) 1 d . U P C 1
H1A_8 H 0.881110 0.135197 0.943052 0.122 Uiso 0.537(5) 1 calc R U P C 1
H1B_8 H 0.935214 0.231496 0.941930 0.122 Uiso 0.537(5) 1 calc R U P C 1
H1C_8 H 0.829485 0.221326 0.975280 0.122 Uiso 0.537(5) 1 calc R U P C 1
C2_8 C 0.8106(4) 0.2165(3) 0.8631(3) 0.0803(12) Uani 0.537(5) 1 d . U P C 1
H2A_8 H 0.744440 0.182796 0.857862 0.096 Uiso 0.537(5) 1 calc R U P C 1
H2B_8 H 0.850015 0.192951 0.824561 0.096 Uiso 0.537(5) 1 calc R U P C 1
C3_8 C 0.8619(7) 0.3511(4) 0.8124(5) 0.0554(14) Uani 0.537(5) 1 d . U P C 1
H3A_8 H 0.853649 0.330965 0.758832 0.067 Uiso 0.537(5) 1 calc R U P C 1
H3B_8 H 0.932012 0.332978 0.838181 0.067 Uiso 0.537(5) 1 calc R U P C 1
C4_8 C 0.8532(8) 0.4510(5) 0.8144(7) 0.0524(17) Uani 0.537(5) 1 d . U P C 1
H4A_8 H 0.906818 0.477849 0.789099 0.079 Uiso 0.537(5) 1 calc R U P C 1
H4B_8 H 0.784440 0.469307 0.788050 0.079 Uiso 0.537(5) 1 calc R U P C 1
H4C_8 H 0.862792 0.471321 0.867389 0.079 Uiso 0.537(5) 1 calc R U P C 1
O1_81 O 0.79650(17) 0.3346(4) 0.8583(4) 0.0572(11) Uani 0.463(5) 1 d D U P C 2
C1_81 C 0.8547(4) 0.1782(4) 0.8429(4) 0.0980(18) Uani 0.463(5) 1 d . U P C 2
H1A_81 H 0.884044 0.125124 0.871259 0.147 Uiso 0.463(5) 1 calc R U P C 2
H1B_81 H 0.787100 0.162823 0.812740 0.147 Uiso 0.463(5) 1 calc R U P C 2
H1C_81 H 0.901777 0.198370 0.809055 0.147 Uiso 0.463(5) 1 calc R U P C 2
C2_81 C 0.8403(4) 0.2555(4) 0.9005(3) 0.0736(13) Uani 0.463(5) 1 d . U P C 2
H2A_81 H 0.793310 0.235218 0.935198 0.088 Uiso 0.463(5) 1 calc R U P C 2
H2B_81 H 0.908265 0.270852 0.931504 0.088 Uiso 0.463(5) 1 calc R U P C 2
C3_81 C 0.8710(7) 0.3790(5) 0.8137(6) 0.0505(14) Uani 0.463(5) 1 d . U P C 2
H3A_81 H 0.943512 0.365510 0.837328 0.061 Uiso 0.463(5) 1 calc R U P C 2
H3B_81 H 0.859437 0.356149 0.760867 0.061 Uiso 0.463(5) 1 calc R U P C 2
C4_81 C 0.8527(11) 0.4774(6) 0.8139(9) 0.0555(18) Uani 0.463(5) 1 d . U P C 2
H4A_81 H 0.900415 0.507503 0.785177 0.083 Uiso 0.463(5) 1 calc R U P C 2
H4B_81 H 0.780845 0.490160 0.790223 0.083 Uiso 0.463(5) 1 calc R U P C 2
H4C_81 H 0.864630 0.499489 0.866420 0.083 Uiso 0.463(5) 1 calc R U P C 2
C1_9 C 0.49216(10) 0.36642(8) 0.70901(7) 0.0375(3) Uani 1 1 d . . . . .
C2_9 C 0.58856(11) 0.33480(9) 0.69549(8) 0.0429(3) Uani 1 1 d . . . . .
H2_9 H 0.649342 0.369678 0.711051 0.051 Uiso 1 1 calc R U . . .
C3_9 C 0.59582(13) 0.25288(11) 0.65952(10) 0.0560(4) Uani 1 1 d . . . . .
H3_9 H 0.661809 0.231550 0.651816 0.067 Uiso 1 1 calc R U . . .
C4_9 C 0.50770(15) 0.20188(11) 0.63472(12) 0.0662(5) Uani 1 1 d . . . . .
H4_9 H 0.512942 0.145901 0.610106 0.079 Uiso 1 1 calc R U . . .
C5_9 C 0.41195(14) 0.23374(11) 0.64636(11) 0.0618(5) Uani 1 1 d . . . . .
H5_9 H 0.351141 0.199634 0.628839 0.074 Uiso 1 1 calc R U . . .
C6_9 C 0.40369(12) 0.31462(9) 0.68318(9) 0.0469(3) Uani 1 1 d . . . . .
H6_9 H 0.337432 0.335170 0.690988 0.056 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
N1_1 N2_1 1.3767(15) . ?
N1_1 C1_9 1.4049(16) . ?
N1_1 B1_1 1.5716(17) . ?
C1_1 N2_1 1.2933(18) . ?
C1_1 C2_1 1.4532(18) . ?
C1_1 H1_1 0.9500 . ?
B1_1 C7_1 1.6205(19) . ?
B1_1 C1_3 1.630(2) . ?
B1_1 C1_2 1.6381(18) . ?
N2_1 Li1_6 2.047(3) . ?
C2_1 C3_1 1.3989(19) . ?
C2_1 C7_1 1.4027(19) . ?
C3_1 C4_1 1.386(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.384(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.387(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3998(18) . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.3982(18) . ?
C1_2 C6_2 1.3995(17) . ?
C2_2 C3_2 1.3848(18) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3868(18) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3846(19) . ?
C4_2 C1_41 1.487(3) . ?
C4_2 C1_4 1.487(2) . ?
C5_2 C6_2 1.3880(19) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.387(2) . ?
C1_3 C6_3 1.4080(19) . ?
C2_3 C3_3 1.390(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.385(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.388(2) . ?
C4_3 C1_51 1.489(3) . ?
C4_3 C1_5 1.489(3) . ?
C5_3 C6_3 1.379(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 F1_4 1.332(9) . ?
C1_4 F2_4 1.333(10) . ?
C1_4 F3_4 1.345(10) . ?
C1_41 F3_41 1.22(7) . ?
C1_41 F1_41 1.38(8) . ?
C1_41 F2_41 1.38(8) . ?
C1_5 F3_5 1.332(16) . ?
C1_5 F2_5 1.351(18) . ?
C1_5 F1_5 1.358(13) . ?
C1_51 F2_51 1.33(2) . ?
C1_51 F3_51 1.352(19) . ?
C1_51 F1_51 1.353(18) . ?
Li1_6 O1_8 1.927(3) . ?
Li1_6 O1_81 1.929(3) . ?
Li1_6 O1_71 1.930(3) . ?
Li1_6 O1_7 1.930(3) . ?
Li1_6 C2_9 2.634(3) . ?
Li1_6 C2_71 2.696(5) . ?
O1_7 C3_7 1.33(2) . ?
O1_7 C2_7 1.536(14) . ?
C1_7 C2_7 1.472(5) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.586(18) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
O1_71 C2_71 1.37(2) . ?
O1_71 C3_71 1.58(3) . ?
C1_71 C2_71 1.492(6) . ?
C1_71 H1A_71 0.9800 . ?
C1_71 H1B_71 0.9800 . ?
C1_71 H1C_71 0.9800 . ?
C2_71 H2A_71 0.9900 . ?
C2_71 H2B_71 0.9900 . ?
C3_71 C4_71 1.38(2) . ?
C3_71 H3A_71 0.9900 . ?
C3_71 H3B_71 0.9900 . ?
C4_71 H4A_71 0.9800 . ?
C4_71 H4B_71 0.9800 . ?
C4_71 H4C_71 0.9800 . ?
O1_8 C3_8 1.387(9) . ?
O1_8 C2_8 1.427(6) . ?
C1_8 C2_8 1.419(7) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.493(8) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
O1_81 C2_81 1.461(7) . ?
O1_81 C3_81 1.509(10) . ?
C1_81 C2_81 1.575(9) . ?
C1_81 H1A_81 0.9800 . ?
C1_81 H1B_81 0.9800 . ?
C1_81 H1C_81 0.9800 . ?
C2_81 H2A_81 0.9900 . ?
C2_81 H2B_81 0.9900 . ?
C3_81 C4_81 1.485(8) . ?
C3_81 H3A_81 0.9900 . ?
C3_81 H3B_81 0.9900 . ?
C4_81 H4A_81 0.9800 . ?
C4_81 H4B_81 0.9800 . ?
C4_81 H4C_81 0.9800 . ?
C1_9 C6_9 1.401(2) . ?
C1_9 C2_9 1.4028(18) . ?
C2_9 C3_9 1.389(2) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.387(2) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.386(2) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.385(2) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?

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
N2_1 N1_1 C1_9 112.41(10) . . ?
N2_1 N1_1 B1_1 122.64(10) . . ?
C1_9 N1_1 B1_1 123.95(11) . . ?
N2_1 C1_1 C2_1 126.49(13) . . ?
N2_1 C1_1 H1_1 116.8 . . ?
C2_1 C1_1 H1_1 116.8 . . ?
N1_1 B1_1 C7_1 106.51(10) . . ?
N1_1 B1_1 C1_3 109.10(11) . . ?
C7_1 B1_1 C1_3 107.95(10) . . ?
N1_1 B1_1 C1_2 109.69(10) . . ?
C7_1 B1_1 C1_2 107.35(10) . . ?
C1_3 B1_1 C1_2 115.83(11) . . ?
C1_1 N2_1 N1_1 118.89(11) . . ?
C1_1 N2_1 Li1_6 124.94(12) . . ?
N1_1 N2_1 Li1_6 113.69(12) . . ?
C3_1 C2_1 C7_1 121.37(12) . . ?
C3_1 C2_1 C1_1 120.20(13) . . ?
C7_1 C2_1 C1_1 118.38(12) . . ?
C4_1 C3_1 C2_1 119.85(14) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C5_1 C4_1 C3_1 119.79(14) . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C4_1 C5_1 C6_1 120.04(13) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C7_1 121.88(14) . . ?
C5_1 C6_1 H6_1 119.1 . . ?
C7_1 C6_1 H6_1 119.1 . . ?
C6_1 C7_1 C2_1 117.01(12) . . ?
C6_1 C7_1 B1_1 124.02(12) . . ?
C2_1 C7_1 B1_1 118.89(11) . . ?
C2_2 C1_2 C6_2 115.86(11) . . ?
C2_2 C1_2 B1_1 121.63(11) . . ?
C6_2 C1_2 B1_1 122.31(11) . . ?
C3_2 C2_2 C1_2 122.75(12) . . ?
C3_2 C2_2 H2_2 118.6 . . ?
C1_2 C2_2 H2_2 118.6 . . ?
C2_2 C3_2 C4_2 119.55(12) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C5_2 C4_2 C3_2 119.68(12) . . ?
C5_2 C4_2 C1_41 118(3) . . ?
C3_2 C4_2 C1_41 122(3) . . ?
C5_2 C4_2 C1_4 122.3(4) . . ?
C3_2 C4_2 C1_4 118.0(4) . . ?
C4_2 C5_2 C6_2 119.72(11) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C1_2 122.44(12) . . ?
C5_2 C6_2 H6_2 118.8 . . ?
C1_2 C6_2 H6_2 118.8 . . ?
C2_3 C1_3 C6_3 116.40(13) . . ?
C2_3 C1_3 B1_1 125.57(12) . . ?
C6_3 C1_3 B1_1 117.89(12) . . ?
C1_3 C2_3 C3_3 122.17(14) . . ?
C1_3 C2_3 H2_3 118.9 . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C4_3 C3_3 C2_3 119.58(15) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C5_3 120.11(14) . . ?
C3_3 C4_3 C1_51 126.7(8) . . ?
C5_3 C4_3 C1_51 113.2(8) . . ?
C3_3 C4_3 C1_5 118.1(6) . . ?
C5_3 C4_3 C1_5 121.7(6) . . ?
C6_3 C5_3 C4_3 119.16(14) . . ?
C6_3 C5_3 H5_3 120.4 . . ?
C4_3 C5_3 H5_3 120.4 . . ?
C5_3 C6_3 C1_3 122.54(14) . . ?
C5_3 C6_3 H6_3 118.7 . . ?
C1_3 C6_3 H6_3 118.7 . . ?
F1_4 C1_4 F2_4 106.1(6) . . ?
F1_4 C1_4 F3_4 106.6(6) . . ?
F2_4 C1_4 F3_4 105.9(5) . . ?
F1_4 C1_4 C4_2 112.7(5) . . ?
F2_4 C1_4 C4_2 112.2(6) . . ?
F3_4 C1_4 C4_2 112.8(6) . . ?
F3_41 C1_41 F1_41 103(5) . . ?
F3_41 C1_41 F2_41 108(4) . . ?
F1_41 C1_41 F2_41 100(4) . . ?
F3_41 C1_41 C4_2 121(5) . . ?
F1_41 C1_41 C4_2 110(4) . . ?
F2_41 C1_41 C4_2 114(5) . . ?
F3_5 C1_5 F2_5 107.1(9) . . ?
F3_5 C1_5 F1_5 106.1(10) . . ?
F2_5 C1_5 F1_5 106.7(9) . . ?
F3_5 C1_5 C4_3 110.0(9) . . ?
F2_5 C1_5 C4_3 111.6(10) . . ?
F1_5 C1_5 C4_3 115.0(8) . . ?
F2_51 C1_51 F3_51 104.7(10) . . ?
F2_51 C1_51 F1_51 104.2(12) . . ?
F3_51 C1_51 F1_51 106.4(12) . . ?
F2_51 C1_51 C4_3 113.0(13) . . ?
F3_51 C1_51 C4_3 117.5(12) . . ?
F1_51 C1_51 C4_3 110.0(11) . . ?
O1_81 Li1_6 O1_71 110.9(9) . . ?
O1_8 Li1_6 O1_7 108.3(7) . . ?
O1_8 Li1_6 N2_1 134.6(2) . . ?
O1_81 Li1_6 N2_1 126.3(2) . . ?
O1_71 Li1_6 N2_1 118.1(8) . . ?
O1_7 Li1_6 N2_1 115.6(7) . . ?
O1_8 Li1_6 C2_9 97.0(2) . . ?
O1_81 Li1_6 C2_9 104.1(2) . . ?
O1_71 Li1_6 C2_9 118.8(8) . . ?
O1_7 Li1_6 C2_9 120.5(6) . . ?
N2_1 Li1_6 C2_9 70.64(9) . . ?
O1_81 Li1_6 C2_71 105.4(2) . . ?
O1_71 Li1_6 C2_71 28.9(8) . . ?
N2_1 Li1_6 C2_71 128.02(16) . . ?
C2_9 Li1_6 C2_71 94.55(13) . . ?
C3_7 O1_7 C2_7 97.2(4) . . ?
C3_7 O1_7 Li1_6 126.2(12) . . ?
C2_7 O1_7 Li1_6 134.8(11) . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_7 C2_7 O1_7 107.0(6) . . ?
C1_7 C2_7 H2A_7 110.3 . . ?
O1_7 C2_7 H2A_7 110.3 . . ?
C1_7 C2_7 H2B_7 110.3 . . ?
O1_7 C2_7 H2B_7 110.3 . . ?
H2A_7 C2_7 H2B_7 108.6 . . ?
O1_7 C3_7 C4_7 107.3(10) . . ?
O1_7 C3_7 H3A_7 110.2 . . ?
C4_7 C3_7 H3A_7 110.2 . . ?
O1_7 C3_7 H3B_7 110.2 . . ?
C4_7 C3_7 H3B_7 110.2 . . ?
H3A_7 C3_7 H3B_7 108.5 . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_71 O1_71 C3_71 133.4(8) . . ?
C2_71 O1_71 Li1_6 108.2(11) . . ?
C3_71 O1_71 Li1_6 116.3(13) . . ?
C2_71 C1_71 H1A_71 109.5 . . ?
C2_71 C1_71 H1B_71 109.5 . . ?
H1A_71 C1_71 H1B_71 109.5 . . ?
C2_71 C1_71 H1C_71 109.5 . . ?
H1A_71 C1_71 H1C_71 109.5 . . ?
H1B_71 C1_71 H1C_71 109.5 . . ?
O1_71 C2_71 C1_71 108.5(10) . . ?
O1_71 C2_71 Li1_6 42.8(3) . . ?
C1_71 C2_71 Li1_6 130.6(2) . . ?
O1_71 C2_71 H2A_71 110.0 . . ?
C1_71 C2_71 H2A_71 110.0 . . ?
Li1_6 C2_71 H2A_71 117.4 . . ?
O1_71 C2_71 H2B_71 110.0 . . ?
C1_71 C2_71 H2B_71 110.0 . . ?
Li1_6 C2_71 H2B_71 67.8 . . ?
H2A_71 C2_71 H2B_71 108.4 . . ?
C4_71 C3_71 O1_71 109.1(13) . . ?
C4_71 C3_71 H3A_71 109.9 . . ?
O1_71 C3_71 H3A_71 109.9 . . ?
C4_71 C3_71 H3B_71 109.9 . . ?
O1_71 C3_71 H3B_71 109.9 . . ?
H3A_71 C3_71 H3B_71 108.3 . . ?
C3_71 C4_71 H4A_71 109.5 . . ?
C3_71 C4_71 H4B_71 109.5 . . ?
H4A_71 C4_71 H4B_71 109.5 . . ?
C3_71 C4_71 H4C_71 109.5 . . ?
H4A_71 C4_71 H4C_71 109.5 . . ?
H4B_71 C4_71 H4C_71 109.5 . . ?
C3_8 O1_8 C2_8 112.8(4) . . ?
C3_8 O1_8 Li1_6 123.9(4) . . ?
C2_8 O1_8 Li1_6 119.8(3) . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C1_8 C2_8 O1_8 114.2(5) . . ?
C1_8 C2_8 H2A_8 108.7 . . ?
O1_8 C2_8 H2A_8 108.7 . . ?
C1_8 C2_8 H2B_8 108.7 . . ?
O1_8 C2_8 H2B_8 108.7 . . ?
H2A_8 C2_8 H2B_8 107.6 . . ?
O1_8 C3_8 C4_8 112.3(7) . . ?
O1_8 C3_8 H3A_8 109.2 . . ?
C4_8 C3_8 H3A_8 109.2 . . ?
O1_8 C3_8 H3B_8 109.2 . . ?
C4_8 C3_8 H3B_8 109.2 . . ?
H3A_8 C3_8 H3B_8 107.9 . . ?
C3_8 C4_8 H4A_8 109.5 . . ?
C3_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C3_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C2_81 O1_81 C3_81 113.2(4) . . ?
C2_81 O1_81 Li1_6 118.7(4) . . ?
C3_81 O1_81 Li1_6 126.0(5) . . ?
C2_81 C1_81 H1A_81 109.5 . . ?
C2_81 C1_81 H1B_81 109.5 . . ?
H1A_81 C1_81 H1B_81 109.5 . . ?
C2_81 C1_81 H1C_81 109.5 . . ?
H1A_81 C1_81 H1C_81 109.5 . . ?
H1B_81 C1_81 H1C_81 109.5 . . ?
O1_81 C2_81 C1_81 109.5(5) . . ?
O1_81 C2_81 H2A_81 109.8 . . ?
C1_81 C2_81 H2A_81 109.8 . . ?
O1_81 C2_81 H2B_81 109.8 . . ?
C1_81 C2_81 H2B_81 109.8 . . ?
H2A_81 C2_81 H2B_81 108.2 . . ?
C4_81 C3_81 O1_81 108.2(8) . . ?
C4_81 C3_81 H3A_81 110.0 . . ?
O1_81 C3_81 H3A_81 110.0 . . ?
C4_81 C3_81 H3B_81 110.0 . . ?
O1_81 C3_81 H3B_81 110.0 . . ?
H3A_81 C3_81 H3B_81 108.4 . . ?
C3_81 C4_81 H4A_81 109.5 . . ?
C3_81 C4_81 H4B_81 109.5 . . ?
H4A_81 C4_81 H4B_81 109.5 . . ?
C3_81 C4_81 H4C_81 109.5 . . ?
H4A_81 C4_81 H4C_81 109.5 . . ?
H4B_81 C4_81 H4C_81 109.5 . . ?
C6_9 C1_9 C2_9 118.23(12) . . ?
C6_9 C1_9 N1_1 120.66(12) . . ?
C2_9 C1_9 N1_1 121.11(12) . . ?
C3_9 C2_9 C1_9 120.50(14) . . ?
C3_9 C2_9 Li1_6 121.27(13) . . ?
C1_9 C2_9 Li1_6 85.19(10) . . ?
C3_9 C2_9 H2_9 119.8 . . ?
C1_9 C2_9 H2_9 119.8 . . ?
Li1_6 C2_9 H2_9 64.0 . . ?
C4_9 C3_9 C2_9 120.68(14) . . ?
C4_9 C3_9 H3_9 119.7 . . ?
C2_9 C3_9 H3_9 119.7 . . ?
C5_9 C4_9 C3_9 119.07(15) . . ?
C5_9 C4_9 H4_9 120.5 . . ?
C3_9 C4_9 H4_9 120.5 . . ?
C6_9 C5_9 C4_9 120.90(16) . . ?
C6_9 C5_9 H5_9 119.6 . . ?
C4_9 C5_9 H5_9 119.6 . . ?
C5_9 C6_9 C1_9 120.59(14) . . ?
C5_9 C6_9 H6_9 119.7 . . ?
C1_9 C6_9 H6_9 119.7 . . ?

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
N2_1 N1_1 B1_1 C7_1 32.67(15) . . . . ?
C1_9 N1_1 B1_1 C7_1 -159.67(11) . . . . ?
N2_1 N1_1 B1_1 C1_3 148.95(11) . . . . ?
C1_9 N1_1 B1_1 C1_3 -43.39(15) . . . . ?
N2_1 N1_1 B1_1 C1_2 -83.21(14) . . . . ?
C1_9 N1_1 B1_1 C1_2 84.46(14) . . . . ?
C2_1 C1_1 N2_1 N1_1 -4.6(2) . . . . ?
C2_1 C1_1 N2_1 Li1_6 -165.51(14) . . . . ?
C1_9 N1_1 N2_1 C1_1 171.41(11) . . . . ?
B1_1 N1_1 N2_1 C1_1 -19.64(17) . . . . ?
C1_9 N1_1 N2_1 Li1_6 -25.57(14) . . . . ?
B1_1 N1_1 N2_1 Li1_6 143.38(12) . . . . ?
N2_1 C1_1 C2_1 C3_1 -167.40(13) . . . . ?
N2_1 C1_1 C2_1 C7_1 10.1(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -0.5(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 176.92(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.4(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.4(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.4(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.3(2) . . . . ?
C5_1 C6_1 C7_1 B1_1 174.47(13) . . . . ?
C3_1 C2_1 C7_1 C6_1 2.26(19) . . . . ?
C1_1 C2_1 C7_1 C6_1 -175.18(12) . . . . ?
C3_1 C2_1 C7_1 B1_1 -174.63(12) . . . . ?
C1_1 C2_1 C7_1 B1_1 7.93(18) . . . . ?
N1_1 B1_1 C7_1 C6_1 157.68(12) . . . . ?
C1_3 B1_1 C7_1 C6_1 40.63(16) . . . . ?
C1_2 B1_1 C7_1 C6_1 -84.89(15) . . . . ?
N1_1 B1_1 C7_1 C2_1 -25.66(15) . . . . ?
C1_3 B1_1 C7_1 C2_1 -142.71(12) . . . . ?
C1_2 B1_1 C7_1 C2_1 91.77(13) . . . . ?
N1_1 B1_1 C1_2 C2_2 2.39(17) . . . . ?
C7_1 B1_1 C1_2 C2_2 -112.95(13) . . . . ?
C1_3 B1_1 C1_2 C2_2 126.39(13) . . . . ?
N1_1 B1_1 C1_2 C6_2 177.09(11) . . . . ?
C7_1 B1_1 C1_2 C6_2 61.75(15) . . . . ?
C1_3 B1_1 C1_2 C6_2 -58.91(16) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.4(2) . . . . ?
B1_1 C1_2 C2_2 C3_2 175.39(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.2(2) . . . . ?
C2_2 C3_2 C4_2 C1_41 -179(4) . . . . ?
C2_2 C3_2 C4_2 C1_4 -179.0(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.1(2) . . . . ?
C1_41 C4_2 C5_2 C6_2 179(4) . . . . ?
C1_4 C4_2 C5_2 C6_2 178.7(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.5(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.7(2) . . . . ?
B1_1 C1_2 C6_2 C5_2 -175.64(12) . . . . ?
N1_1 B1_1 C1_3 C2_3 130.00(14) . . . . ?
C7_1 B1_1 C1_3 C2_3 -114.64(15) . . . . ?
C1_2 B1_1 C1_3 C2_3 5.69(19) . . . . ?
N1_1 B1_1 C1_3 C6_3 -54.49(15) . . . . ?
C7_1 B1_1 C1_3 C6_3 60.87(15) . . . . ?
C1_2 B1_1 C1_3 C6_3 -178.80(12) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.5(2) . . . . ?
B1_1 C1_3 C2_3 C3_3 174.11(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.2(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.4(3) . . . . ?
C2_3 C3_3 C4_3 C1_51 178.3(11) . . . . ?
C2_3 C3_3 C4_3 C1_5 -175.7(8) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.6(2) . . . . ?
C1_51 C4_3 C5_3 C6_3 -178.9(9) . . . . ?
C1_5 C4_3 C5_3 C6_3 175.4(8) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.2(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.3(2) . . . . ?
B1_1 C1_3 C6_3 C5_3 -174.65(14) . . . . ?
C5_2 C4_2 C1_4 F1_4 -121.1(6) . . . . ?
C3_2 C4_2 C1_4 F1_4 57.7(8) . . . . ?
C5_2 C4_2 C1_4 F2_4 119.2(6) . . . . ?
C3_2 C4_2 C1_4 F2_4 -62.0(7) . . . . ?
C5_2 C4_2 C1_4 F3_4 -0.3(9) . . . . ?
C3_2 C4_2 C1_4 F3_4 178.5(5) . . . . ?
C5_2 C4_2 C1_41 F3_41 22(9) . . . . ?
C3_2 C4_2 C1_41 F3_41 -160(5) . . . . ?
C5_2 C4_2 C1_41 F1_41 -98(5) . . . . ?
C3_2 C4_2 C1_41 F1_41 81(6) . . . . ?
C5_2 C4_2 C1_41 F2_41 152(3) . . . . ?
C3_2 C4_2 C1_41 F2_41 -30(6) . . . . ?
C3_3 C4_3 C1_5 F3_5 -118.9(8) . . . . ?
C5_3 C4_3 C1_5 F3_5 64.1(13) . . . . ?
C3_3 C4_3 C1_5 F2_5 122.4(8) . . . . ?
C5_3 C4_3 C1_5 F2_5 -54.6(11) . . . . ?
C3_3 C4_3 C1_5 F1_5 0.7(15) . . . . ?
C5_3 C4_3 C1_5 F1_5 -176.3(8) . . . . ?
C3_3 C4_3 C1_51 F2_51 115.9(12) . . . . ?
C5_3 C4_3 C1_51 F2_51 -67.0(15) . . . . ?
C3_3 C4_3 C1_51 F3_51 -122.0(11) . . . . ?
C5_3 C4_3 C1_51 F3_51 55.1(17) . . . . ?
C3_3 C4_3 C1_51 F1_51 -0.1(19) . . . . ?
C5_3 C4_3 C1_51 F1_51 177.0(10) . . . . ?
C3_7 O1_7 C2_7 C1_7 -179.2(10) . . . . ?
Li1_6 O1_7 C2_7 C1_7 -14(2) . . . . ?
C2_7 O1_7 C3_7 C4_7 -167.5(9) . . . . ?
Li1_6 O1_7 C3_7 C4_7 26(2) . . . . ?
C3_71 O1_71 C2_71 C1_71 67(3) . . . . ?
Li1_6 O1_71 C2_71 C1_71 -130.4(11) . . . . ?
C3_71 O1_71 C2_71 Li1_6 -163(4) . . . . ?
C2_71 O1_71 C3_71 C4_71 156(2) . . . . ?
Li1_6 O1_71 C3_71 C4_71 -5(2) . . . . ?
C3_8 O1_8 C2_8 C1_8 92.2(6) . . . . ?
Li1_6 O1_8 C2_8 C1_8 -108.0(5) . . . . ?
C2_8 O1_8 C3_8 C4_8 -165.2(6) . . . . ?
Li1_6 O1_8 C3_8 C4_8 36.0(8) . . . . ?
C3_81 O1_81 C2_81 C1_81 -68.9(6) . . . . ?
Li1_6 O1_81 C2_81 C1_81 95.5(5) . . . . ?
C2_81 O1_81 C3_81 C4_81 -145.6(8) . . . . ?
Li1_6 O1_81 C3_81 C4_81 51.4(10) . . . . ?
N2_1 N1_1 C1_9 C6_9 147.28(12) . . . . ?
B1_1 N1_1 C1_9 C6_9 -21.50(18) . . . . ?
N2_1 N1_1 C1_9 C2_9 -33.39(16) . . . . ?
B1_1 N1_1 C1_9 C2_9 157.83(12) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.0(2) . . . . ?
N1_1 C1_9 C2_9 C3_9 178.67(13) . . . . ?
C6_9 C1_9 C2_9 Li1_6 -125.69(14) . . . . ?
N1_1 C1_9 C2_9 Li1_6 54.97(13) . . . . ?
C1_9 C2_9 C3_9 C4_9 1.5(2) . . . . ?
Li1_6 C2_9 C3_9 C4_9 105.6(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0(3) . . . . ?
C3_9 C4_9 C5_9 C6_9 -1.0(3) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.5(3) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.0(2) . . . . ?
N1_1 C1_9 C6_9 C5_9 -179.66(14) . . . . ?


####################################################################### 
# 
# 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_5Me[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453540'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4u (K.Radacki, 2005-23)'
_audit_creation_date             2024-04-16
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H36 B Li N2 O2'
_chemical_formula_sum            'C23 H36 B Li N2 O2'
_chemical_formula_weight         390.29
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'
Li Li 0.0008 0.0003 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   14.84100(10)
_cell_length_b                   17.19650(10)
_cell_length_c                   18.57070(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4739.49(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58090
_cell_measurement_theta_min      3.5250
_cell_measurement_theta_max      74.8320

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.375
_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 10 4 0.1256
0 -11 -4 0.1255
10 -1 1 0.4232
-10 0 -1 0.3336
1 3 -12 0.1073
0 0 12 0.0235
4 9 5 0.2311
-4 -9 -5 0.1944
0 0 -12 0.0809

_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.945
_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     41.00  93.00   0.50    0.05    --   85.25-102.00 131.93  104
  2  ω     41.00  92.00   0.50    0.05    --   85.25-100.00  22.12  102
  3  ω     39.00  91.00   0.50    0.05    --   82.27 -97.00-123.00  104
  4  ω     43.00  92.00   0.50    0.05    --   85.25 -96.00-131.79   98
  5  ω     28.00  80.00   0.50    0.05    --   71.20 -97.00-123.00  104
  6  ω     15.00  67.00   0.50    0.05    --   58.34 -97.00-123.00  104
  7  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00 -90.00  100
  8  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00 -60.00  100
  9  ω     43.00  92.00   0.50    0.05    --   85.25 -96.00 -34.47   98
 10  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00-150.00  100
 11  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00  30.00  100
 12  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00   0.00  100
 13  ω     16.00  66.00   0.50    0.05    --   58.34 -95.00 120.00  100
 14  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00 150.00  100
 15  ω     46.00 133.00   0.50    0.05    --   82.27  15.00 150.00  174
 16  ω     46.00 133.00   0.50    0.05    --   82.27  15.00  60.00  174
 17  ω     36.00  71.00   0.50    0.05    --   22.00  48.00 -68.45   70
 18  ω     30.00  56.00   0.50    0.05    --   18.00  60.00-170.18   52
 19  ω     34.00  60.00   0.50    0.05    --   22.00  59.00-118.48   52
 20  ω     30.00  56.00   0.50    0.05    --   18.00  60.00  49.61   52
 21  ω     34.00  60.00   0.50    0.05    --   22.00  59.00 142.63   52
 22  ω     30.00  56.00   0.50    0.05    --   18.00  60.00  98.32   52
 23  ω    -19.00   8.00   0.50    0.05    --  -14.00  92.00  41.40   54
 24  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00   0.63  128
 25  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00   0.63  128
 26  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  26.01  130
 27  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  44.87  130
 28  ω    -92.00 -31.00   0.50    0.05    --  -76.38 112.00 150.00  122
 29  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 134.55  130
 30  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  52.25  130
 31  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  52.25  130
 32  ω    -78.00 -26.00   0.50    0.05    --  -69.46  97.00 -15.00  104
 33  ω    -68.00 -17.00   0.50    0.05    --  -60.08  97.00 -15.00  102
 34  ω    -85.00 -33.00   0.50    0.05    --  -76.38  97.00 -15.00  104
 35  ω    -92.00 -35.00   0.50    0.05    --  -79.50 102.00-104.70  114
 36  ω   -127.00 -40.00   0.50    0.05    --  -76.38 -15.00  30.00  174
 37  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -55.00 100.72   70
 38  ω   -116.00 -85.00   0.50    0.05    --  -70.00 -59.00 133.30   62
 39  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -54.00 175.01   70
 40  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00  33.15   68
 41  ω   -117.00 -83.00   0.50    0.05    --  -70.00 -56.00 -11.29   68
 42  ω   -125.00 -90.00   0.50    0.05    --  -78.00 -55.00 -40.57   70
 43  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -51.00 -42.22   70
 44  ω   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00 -90.74   64
 45  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00-131.10   70
 46  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -51.00-138.81   70
 47  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00-120.66   70
 48  ω    -70.00 -35.00   0.50    0.05    --  -22.00 -51.00 -46.00   70
 49  ω    -95.00 -60.00   0.50    0.05    --  -46.00 -49.00 -91.76   70
 50  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00-100.20   70
 51  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -45.00 -58.86   74
 52  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -51.00  12.63   70
 53  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00  50.38   70
 54  ω   -110.00 -75.00   0.50    0.05    --  -62.00 -51.00 159.84   70
 55  ω   -130.00 -90.00   0.50    0.05    --  -79.50 -38.00 174.69   80
 56  ω   -124.00 -87.00   0.50    0.05    --  -74.00 -45.00 137.34   74
 57  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00 131.72   76
 58  ω   -127.00 -40.00   0.50    0.05    --  -76.38 -15.00  30.00  174
 59  ω   -130.00 -91.00   0.50    0.05    --  -79.50 -41.00 -88.61   78
 60  ω   -124.00 -86.00   0.50    0.05    --  -74.00 -42.00-169.83   76
 61  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00-153.44   68
 62  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00  -6.92   66
 63  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00  85.09   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0815428000
_diffrn_orient_matrix_UB_12      0.0469787000
_diffrn_orient_matrix_UB_13      -0.0272520000
_diffrn_orient_matrix_UB_21      -0.0476865000
_diffrn_orient_matrix_UB_22      -0.0124791000
_diffrn_orient_matrix_UB_23      0.0727722000
_diffrn_orient_matrix_UB_31      0.0429639000
_diffrn_orient_matrix_UB_32      0.0753581000
_diffrn_orient_matrix_UB_33      0.0288741000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            105049
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.600
_diffrn_reflns_theta_max         75.239
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4810
_reflns_number_gt                4338
_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 43.112a 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 2018/2 (Sheldrick, 2018)'"
_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)+(0.0610P)²+1.2751P] 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         4810
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.038
_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
N1_1 N 0.66644(6) 0.63809(5) 0.34846(5) 0.0262(2) Uani 1 1 d . . . . .
C1_1 C 0.57809(8) 0.63202(7) 0.24631(6) 0.0303(2) Uani 1 1 d . . . . .
H1_1 H 0.524249 0.647287 0.222527 0.036 Uiso 1 1 calc R U . . .
B1_1 B 0.71463(9) 0.55566(7) 0.33498(7) 0.0277(3) Uani 1 1 d . . . . .
Li1_1 Li 0.50524(14) 0.73436(11) 0.35768(10) 0.0328(4) Uani 1 1 d . . . . .
N2_1 N 0.59494(6) 0.66426(5) 0.30824(5) 0.0279(2) Uani 1 1 d . . . . .
C2_1 C 0.63408(8) 0.57489(6) 0.21031(6) 0.0291(2) Uani 1 1 d . . . . .
C3_1 C 0.61940(9) 0.55857(7) 0.13718(6) 0.0333(3) Uani 1 1 d . . . . .
H3_1 H 0.569648 0.581357 0.112867 0.040 Uiso 1 1 calc R U . . .
C4_1 C 0.67706(9) 0.50946(7) 0.10038(6) 0.0371(3) Uani 1 1 d . . . . .
H4_1 H 0.667498 0.498571 0.050816 0.044 Uiso 1 1 calc R U . . .
C5_1 C 0.74894(9) 0.47634(7) 0.13678(7) 0.0387(3) Uani 1 1 d . . . . .
H5_1 H 0.789164 0.442714 0.111996 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.76253(9) 0.49211(7) 0.20955(6) 0.0348(3) Uani 1 1 d . . . . .
H6_1 H 0.812130 0.468506 0.233374 0.042 Uiso 1 1 calc R U . . .
C7_1 C 0.70603(8) 0.54130(6) 0.24884(6) 0.0284(2) Uani 1 1 d . . . . .
C8_1 C 0.81936(8) 0.55911(7) 0.36135(6) 0.0349(3) Uani 1 1 d . . . . .
H8A_1 H 0.851583 0.513341 0.343320 0.052 Uiso 1 1 calc R U . . .
H8B_1 H 0.821631 0.559735 0.414084 0.052 Uiso 1 1 calc R U . . .
H8C_1 H 0.847796 0.606341 0.342486 0.052 Uiso 1 1 calc R U . . .
C9_1 C 0.65871(9) 0.48646(7) 0.37602(6) 0.0337(3) Uani 1 1 d . . . . .
H9A_1 H 0.683039 0.435774 0.361723 0.050 Uiso 1 1 calc R U . . .
H9B_1 H 0.594933 0.489419 0.362626 0.050 Uiso 1 1 calc R U . . .
H9C_1 H 0.664730 0.492790 0.428240 0.050 Uiso 1 1 calc R U . . .
C1_2 C 0.68574(7) 0.68944(6) 0.40497(6) 0.0257(2) Uani 1 1 d . . . . .
C2_2 C 0.70693(7) 0.66201(6) 0.47407(6) 0.0286(2) Uani 1 1 d . . . . .
H2_2 H 0.710295 0.607617 0.482602 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.72296(8) 0.71342(7) 0.52988(6) 0.0317(3) Uani 1 1 d . . . . .
H3_2 H 0.737229 0.693792 0.576321 0.038 Uiso 1 1 calc R U . . .
C4_2 C 0.71853(8) 0.79343(7) 0.51918(7) 0.0326(3) Uani 1 1 d . . . . .
H4_2 H 0.728746 0.828323 0.557991 0.039 Uiso 1 1 calc R U . . .
C5_2 C 0.69899(8) 0.82128(7) 0.45103(7) 0.0329(3) Uani 1 1 d . . . . .
H5_2 H 0.696276 0.875779 0.442933 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.68332(8) 0.77032(6) 0.39435(6) 0.0293(2) Uani 1 1 d . . . . .
H6_2 H 0.670793 0.790430 0.347771 0.035 Uiso 1 1 calc R U . . .
O1_3 O 0.46016(5) 0.71934(5) 0.45444(4) 0.0326(2) Uani 1 1 d . . . . .
C1_3 C 0.46132(9) 0.85776(8) 0.46949(7) 0.0391(3) Uani 1 1 d . . . . .
H1A_3 H 0.458510 0.899560 0.505292 0.059 Uiso 1 1 calc R U . . .
H1B_3 H 0.408561 0.860801 0.437878 0.059 Uiso 1 1 calc R U . . .
H1C_3 H 0.516293 0.863359 0.440716 0.059 Uiso 1 1 calc R U . . .
C2_3 C 0.46223(9) 0.78051(8) 0.50715(7) 0.0374(3) Uani 1 1 d . . . . .
H2A_3 H 0.517289 0.775861 0.536932 0.045 Uiso 1 1 calc R U . . .
H2B_3 H 0.409217 0.776237 0.539262 0.045 Uiso 1 1 calc R U . . .
C3_3 C 0.45678(9) 0.64394(8) 0.48796(7) 0.0387(3) Uani 1 1 d . . . . .
H3A_3 H 0.408500 0.643005 0.524733 0.046 Uiso 1 1 calc R U . . .
H3B_3 H 0.514813 0.632950 0.512192 0.046 Uiso 1 1 calc R U . . .
C4_3 C 0.43872(10) 0.58324(8) 0.43191(8) 0.0438(3) Uani 1 1 d . . . . .
H4A_3 H 0.437863 0.531775 0.454561 0.066 Uiso 1 1 calc R U . . .
H4B_3 H 0.486220 0.584886 0.395283 0.066 Uiso 1 1 calc R U . . .
H4C_3 H 0.380262 0.593355 0.409224 0.066 Uiso 1 1 calc R U . . .
O1_4 O 0.44908(5) 0.80344(5) 0.29012(4) 0.03105(19) Uani 1 1 d . . . . .
C1_4 C 0.32183(9) 0.71860(8) 0.28948(7) 0.0388(3) Uani 1 1 d . . . . .
H1A_4 H 0.261233 0.710946 0.269751 0.058 Uiso 1 1 calc R U . . .
H1B_4 H 0.318343 0.722598 0.342047 0.058 Uiso 1 1 calc R U . . .
H1C_4 H 0.360023 0.674326 0.276332 0.058 Uiso 1 1 calc R U . . .
C2_4 C 0.36148(9) 0.79194(8) 0.25934(8) 0.0413(3) Uani 1 1 d . . . . .
H2A_4 H 0.366305 0.787907 0.206303 0.050 Uiso 1 1 calc R U . . .
H2B_4 H 0.322122 0.836689 0.270979 0.050 Uiso 1 1 calc R U . . .
C3_4 C 0.49407(9) 0.87132(7) 0.26219(7) 0.0378(3) Uani 1 1 d . . . . .
H3A_4 H 0.540909 0.888192 0.296777 0.045 Uiso 1 1 calc R U . . .
H3B_4 H 0.449903 0.914130 0.257214 0.045 Uiso 1 1 calc R U . . .
C4_4 C 0.53716(10) 0.85596(9) 0.19024(8) 0.0480(3) Uani 1 1 d . . . . .
H4A_4 H 0.565014 0.903869 0.172318 0.072 Uiso 1 1 calc R U . . .
H4B_4 H 0.491169 0.838366 0.156059 0.072 Uiso 1 1 calc R U . . .
H4C_4 H 0.583366 0.815645 0.195488 0.072 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
N1_1 N2_1 1.3735(13) . ?
N1_1 C1_2 1.4012(14) . ?
N1_1 B1_1 1.6073(15) . ?
C1_1 N2_1 1.3010(15) . ?
C1_1 C2_1 1.4500(16) . ?
C1_1 H1_1 0.9500 . ?
B1_1 C7_1 1.6237(16) . ?
B1_1 C8_1 1.6306(18) . ?
B1_1 C9_1 1.6389(17) . ?
Li1_1 O1_4 1.918(2) . ?
Li1_1 O1_3 1.935(2) . ?
Li1_1 N2_1 2.017(2) . ?
C2_1 C3_1 1.4038(15) . ?
C2_1 C7_1 1.4092(16) . ?
C3_1 C4_1 1.3829(18) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3855(19) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3930(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3967(16) . ?
C6_1 H6_1 0.9500 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_2 C2_2 1.4029(15) . ?
C1_2 C6_2 1.4052(15) . ?
C2_2 C3_2 1.3830(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3916(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3839(18) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3893(16) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
O1_3 C2_3 1.4372(15) . ?
O1_3 C3_3 1.4391(14) . ?
C1_3 C2_3 1.5014(19) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.4983(19) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
O1_4 C2_4 1.4339(15) . ?
O1_4 C3_4 1.4413(14) . ?
C1_4 C2_4 1.5001(18) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.505(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
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
N2_1 N1_1 C1_2 111.02(8) . . ?
N2_1 N1_1 B1_1 123.23(9) . . ?
C1_2 N1_1 B1_1 125.56(9) . . ?
N2_1 C1_1 C2_1 125.89(11) . . ?
N2_1 C1_1 H1_1 117.1 . . ?
C2_1 C1_1 H1_1 117.1 . . ?
N1_1 B1_1 C7_1 104.63(9) . . ?
N1_1 B1_1 C8_1 110.20(9) . . ?
C7_1 B1_1 C8_1 112.11(9) . . ?
N1_1 B1_1 C9_1 110.04(9) . . ?
C7_1 B1_1 C9_1 107.93(9) . . ?
C8_1 B1_1 C9_1 111.68(10) . . ?
O1_4 Li1_1 O1_3 122.67(11) . . ?
O1_4 Li1_1 N2_1 111.05(10) . . ?
O1_3 Li1_1 N2_1 124.84(10) . . ?
C1_1 N2_1 N1_1 119.31(9) . . ?
C1_1 N2_1 Li1_1 122.02(10) . . ?
N1_1 N2_1 Li1_1 117.27(9) . . ?
C3_1 C2_1 C7_1 121.79(11) . . ?
C3_1 C2_1 C1_1 119.51(11) . . ?
C7_1 C2_1 C1_1 118.55(10) . . ?
C4_1 C3_1 C2_1 120.27(12) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 119.11(11) . . ?
C3_1 C4_1 H4_1 120.4 . . ?
C5_1 C4_1 H4_1 120.4 . . ?
C4_1 C5_1 C6_1 120.31(12) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C5_1 C6_1 C7_1 122.54(12) . . ?
C5_1 C6_1 H6_1 118.7 . . ?
C7_1 C6_1 H6_1 118.7 . . ?
C6_1 C7_1 C2_1 115.97(10) . . ?
C6_1 C7_1 B1_1 124.03(10) . . ?
C2_1 C7_1 B1_1 119.83(10) . . ?
B1_1 C8_1 H8A_1 109.5 . . ?
B1_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
B1_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
B1_1 C9_1 H9A_1 109.5 . . ?
B1_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
B1_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N1_1 C1_2 C2_2 121.27(10) . . ?
N1_1 C1_2 C6_2 120.89(10) . . ?
C2_2 C1_2 C6_2 117.84(10) . . ?
C3_2 C2_2 C1_2 120.60(10) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C2_2 C3_2 C4_2 121.12(11) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.86(11) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C4_2 C5_2 C6_2 120.64(11) . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 120.91(11) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C1_2 C6_2 H6_2 119.5 . . ?
C2_3 O1_3 C3_3 111.44(9) . . ?
C2_3 O1_3 Li1_1 121.84(9) . . ?
C3_3 O1_3 Li1_1 122.28(9) . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
O1_3 C2_3 C1_3 109.28(10) . . ?
O1_3 C2_3 H2A_3 109.8 . . ?
C1_3 C2_3 H2A_3 109.8 . . ?
O1_3 C2_3 H2B_3 109.8 . . ?
C1_3 C2_3 H2B_3 109.8 . . ?
H2A_3 C2_3 H2B_3 108.3 . . ?
O1_3 C3_3 C4_3 109.48(10) . . ?
O1_3 C3_3 H3A_3 109.8 . . ?
C4_3 C3_3 H3A_3 109.8 . . ?
O1_3 C3_3 H3B_3 109.8 . . ?
C4_3 C3_3 H3B_3 109.8 . . ?
H3A_3 C3_3 H3B_3 108.2 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 O1_4 C3_4 112.85(9) . . ?
C2_4 O1_4 Li1_1 124.70(10) . . ?
C3_4 O1_4 Li1_1 122.39(10) . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
O1_4 C2_4 C1_4 108.84(10) . . ?
O1_4 C2_4 H2A_4 109.9 . . ?
C1_4 C2_4 H2A_4 109.9 . . ?
O1_4 C2_4 H2B_4 109.9 . . ?
C1_4 C2_4 H2B_4 109.9 . . ?
H2A_4 C2_4 H2B_4 108.3 . . ?
O1_4 C3_4 C4_4 111.98(10) . . ?
O1_4 C3_4 H3A_4 109.2 . . ?
C4_4 C3_4 H3A_4 109.2 . . ?
O1_4 C3_4 H3B_4 109.2 . . ?
C4_4 C3_4 H3B_4 109.2 . . ?
H3A_4 C3_4 H3B_4 107.9 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_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
N2_1 N1_1 B1_1 C7_1 32.17(13) . . . . ?
C1_2 N1_1 B1_1 C7_1 -153.26(10) . . . . ?
N2_1 N1_1 B1_1 C8_1 152.86(10) . . . . ?
C1_2 N1_1 B1_1 C8_1 -32.57(14) . . . . ?
N2_1 N1_1 B1_1 C9_1 -83.56(12) . . . . ?
C1_2 N1_1 B1_1 C9_1 91.02(12) . . . . ?
C2_1 C1_1 N2_1 N1_1 -7.13(17) . . . . ?
C2_1 C1_1 N2_1 Li1_1 -173.28(11) . . . . ?
C1_2 N1_1 N2_1 C1_1 167.41(10) . . . . ?
B1_1 N1_1 N2_1 C1_1 -17.32(15) . . . . ?
C1_2 N1_1 N2_1 Li1_1 -25.79(12) . . . . ?
B1_1 N1_1 N2_1 Li1_1 149.49(10) . . . . ?
N2_1 C1_1 C2_1 C3_1 -165.15(11) . . . . ?
N2_1 C1_1 C2_1 C7_1 10.45(17) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.16(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 174.29(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.40(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.31(19) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.30(19) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.41(17) . . . . ?
C5_1 C6_1 C7_1 B1_1 174.80(11) . . . . ?
C3_1 C2_1 C7_1 C6_1 1.14(16) . . . . ?
C1_1 C2_1 C7_1 C6_1 -174.36(10) . . . . ?
C3_1 C2_1 C7_1 B1_1 -174.29(10) . . . . ?
C1_1 C2_1 C7_1 B1_1 10.21(15) . . . . ?
N1_1 B1_1 C7_1 C6_1 157.56(10) . . . . ?
C8_1 B1_1 C7_1 C6_1 38.15(15) . . . . ?
C9_1 B1_1 C7_1 C6_1 -85.26(13) . . . . ?
N1_1 B1_1 C7_1 C2_1 -27.39(13) . . . . ?
C8_1 B1_1 C7_1 C2_1 -146.81(10) . . . . ?
C9_1 B1_1 C7_1 C2_1 89.78(12) . . . . ?
N2_1 N1_1 C1_2 C2_2 138.18(10) . . . . ?
B1_1 N1_1 C1_2 C2_2 -36.96(16) . . . . ?
N2_1 N1_1 C1_2 C6_2 -41.00(13) . . . . ?
B1_1 N1_1 C1_2 C6_2 143.86(11) . . . . ?
N1_1 C1_2 C2_2 C3_2 -177.89(10) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.31(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.02(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.95(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.52(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.84(17) . . . . ?
N1_1 C1_2 C6_2 C5_2 177.47(10) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.74(16) . . . . ?
C3_3 O1_3 C2_3 C1_3 -177.36(10) . . . . ?
Li1_1 O1_3 C2_3 C1_3 25.83(15) . . . . ?
C2_3 O1_3 C3_3 C4_3 170.30(10) . . . . ?
Li1_1 O1_3 C3_3 C4_3 -33.01(15) . . . . ?
C3_4 O1_4 C2_4 C1_4 177.80(10) . . . . ?
Li1_1 O1_4 C2_4 C1_4 0.82(17) . . . . ?
C2_4 O1_4 C3_4 C4_4 -80.70(14) . . . . ?
Li1_1 O1_4 C3_4 C4_4 96.37(13) . . . . ?


####################################################################### 
# 
# 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_8Ph[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453539'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6d (K.Radacki, 2005-25)'
_audit_creation_date             2025-04-28
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C34 H42 B Li N2 O2'
_chemical_formula_sum            'C34 H42 B Li N2 O2'
_chemical_formula_weight         528.44
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'
Li Li 0.0008 0.0003 '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      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                   13.14620(10)
_cell_length_b                   13.84270(10)
_cell_length_c                   16.70950(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.4410(10)
_cell_angle_gamma                90
_cell_volume                     2980.35(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    84429
_cell_measurement_theta_min      2.7140
_cell_measurement_theta_max      75.1750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024) 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).
;
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.920
_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     10.00  37.00   0.50    0.45    --   -2.00  67.00 -47.15   54
  2  ω     15.00  43.00   0.50    0.45    --    2.00  64.00 114.70   56
  3  ω     10.00  37.00   0.50    0.45    --   -2.00  67.00  40.29   54
  4  ω     10.00  37.00   0.50    0.45    --   -2.00  67.00-125.79   54
  5  ω     19.00  46.00   0.50    0.45    --    6.00  63.00-124.90   54
  6  ω     20.00  49.00   0.50    0.45    --    6.00  62.00 160.22   58
  7  ω     19.00  46.00   0.50    0.45    --    6.00  63.00  61.38   54
  8  ω     19.00  46.00   0.50    0.45    --    6.00  63.00 -75.01   54
  9  ω     19.00  46.00   0.50    0.45    --    6.00  63.00 -19.79   54
 10  ω     24.00  54.00   0.50    0.45    --   10.00  61.00   9.55   60
 11  ω      1.00  27.00   0.50    0.45    --  -10.00  71.00 148.42   52
 12  ω     28.00  56.00   0.50    0.45    --   14.00  60.00-130.75   56
 13  ω     28.00  54.00   0.50    0.45    --   14.00  61.00-144.60   52
 14  ω    -54.00 -28.00   0.50    0.45    --  -14.00 -59.00  92.22   52
 15  ω     28.00  54.00   0.50    0.45    --   14.00  61.00  40.11   52
 16  ω     28.00  54.00   0.50    0.45    --   14.00  61.00  92.25   52
 17  ω    -54.00 -28.00   0.50    0.45    --  -14.00 -59.00 -82.12   52
 18  ω     28.00  53.00   0.50    0.45    --   14.00  59.00 -98.51   50
 19  ω     32.00  57.00   0.50    0.45    --   18.00  59.00-169.81   50
 20  ω     32.00  57.00   0.50    0.45    --   18.00  59.00 124.96   50
 21  ω     33.00  58.00   0.50    0.45    --   18.00  57.00 160.37   50
 22  ω     32.00  57.00   0.50    0.45    --   18.00  59.00 -75.54   50
 23  ω     32.00  57.00   0.50    0.45    --   18.00  59.00  81.65   50
 24  ω     32.00  57.00   0.50    0.45    --   18.00  59.00  53.68   50
 25  ω     32.00  57.00   0.50    0.45    --   18.00  59.00 -18.12   50
 26  ω     32.00  57.00   0.50    0.45    --   18.00  58.00 -55.03   50
 27  ω     33.00  58.00   0.50    0.45    --   18.00  57.00 -40.47   50
 28  ω    -36.00 -11.00   0.50    0.45    --  -18.00 115.00  93.31   50
 29  ω    -64.00 -38.00   0.50    0.45    --  -22.00 -52.00-106.00   52
 30  ω    -64.00 -38.00   0.50    0.45    --  -22.00 -51.00 -59.62   52
 31  ω     42.00  67.00   0.50    0.45    --   26.00  52.00-108.07   50
 32  ω     42.00  67.00   0.50    0.45    --   26.00  52.00 178.93   50
 33  ω     42.00  67.00   0.50    0.45    --   26.00  52.00-133.22   50
 34  ω     46.00  71.00   0.50    0.45    --   30.00  51.00   0.87   50
 35  ω     46.00  71.00   0.50    0.45    --   30.00  52.00 -79.88   50
 36  ω     46.00  71.00   0.50    0.45    --   30.00  52.00  58.83   50
 37  ω     46.00  71.00   0.50    0.45    --   30.00  51.00 127.78   50
 38  ω     50.00  75.00   0.50    0.45    --   34.00  52.00 -55.91   50
 39  ω     50.00  75.00   0.50    0.45    --   34.00  52.00-116.96   50
 40  ω     50.00  75.00   0.50    0.45    --   34.00  52.00 -45.49   50
 41  ω    -53.00 -25.00   0.50    0.45    --  -34.00 129.00   7.00   56
 42  ω     50.00  75.00   0.50    0.45    --   34.00  52.00 101.17   50
 43  ω     50.00  75.00   0.50    0.45    --   34.00  52.00 -22.46   50
 44  ω     50.00  75.00   0.50    0.45    --   34.00  51.00 144.19   50
 45  ω     54.00  79.00   0.50    0.45    --   38.00  52.00  20.71   50
 46  ω     54.00  79.00   0.50    0.45    --   38.00  51.00-167.28   50
 47  ω     54.00  79.00   0.50    0.45    --   38.00  51.00  74.89   50
 48  ω     54.00  79.00   0.50    0.45    --   38.00  52.00 -78.25   50
 49  ω     54.00  79.00   0.50    0.45    --   38.00  52.00 -37.12   50
 50  ω     54.00  79.00   0.50    0.45    --   38.00  52.00-106.11   50
 51  ω     58.00  83.00   0.50    0.45    --   42.00  52.00   3.74   50
 52  ω     58.00  83.00   0.50    0.45    --   42.00  52.00 -67.03   50
 53  ω     58.00  83.00   0.50    0.45    --   42.00  52.00  78.28   50
 54  ω     58.00  83.00   0.50    0.45    --   42.00  52.00 -29.17   50
 55  ω    -83.00 -57.00   0.50    0.45    --  -42.00 -52.00 160.67   52
 56  ω    -88.00 -63.00   0.50    0.45    --  -42.00 -52.00  -6.93   50
 57  ω    -86.00 -60.00   0.50    0.45    --  -42.00 -51.00 144.81   52
 58  ω     58.00  83.00   0.50    0.45    --   42.00  52.00 170.48   50
 59  ω     58.00  83.00   0.50    0.45    --   42.00  52.00  29.58   50
 60  ω     62.00  87.00   0.50    0.45    --   46.00  51.00-178.77   50
 61  ω     62.00  87.00   0.50    0.45    --   46.00  52.00 101.23   50
 62  ω     62.00  87.00   0.50    0.45    --   46.00  52.00-100.02   50
 63  ω     62.00  87.00   0.50    0.45    --   46.00  52.00 -22.88   50
 64  ω     62.00  87.00   0.50    0.45    --   46.00  52.00-163.44   50
 65  ω    -93.00 -67.00   0.50    0.45    --  -50.00 -52.00 -63.62   52
 66  ω    -91.00 -65.00   0.50    0.45    --  -50.00 -52.00 110.31   52
 67  ω    -92.00 -66.00   0.50    0.45    --  -50.00 -51.00   1.96   52
 68  ω    -97.00 -71.00   0.50    0.45    --  -54.00 -51.00  61.43   52
 69  ω    -99.00 -73.00   0.50    0.45    --  -54.00 -51.00  98.44   52
 70  ω    -97.00 -71.00   0.50    0.45    --  -54.00 -52.00-152.50   52
 71  ω    -97.00 -71.00   0.50    0.45    --  -54.00 -49.00 -37.51   52
 72  ω    -99.00 -73.00   0.50    0.45    --  -58.00 -52.00  85.30   52
 73  ω   -100.00 -74.00   0.50    0.45    --  -58.00 -49.00  48.46   52
 74  ω    -98.00 -73.00   0.50    0.45    --  -58.00 -52.00-173.17   50
 75  ω   -100.00 -74.00   0.50    0.45    --  -58.00 -51.00 -11.66   52
 76  ω   -101.00 -75.00   0.50    0.45    --  -58.00 -47.00 126.79   52
 77  ω     25.00  51.00   0.50    0.45    --   60.35-125.00 120.00   52
 78  ω     21.00  47.00   0.50    0.45    --   60.35 -95.00  60.00   52
 79  ω     20.00  45.00   0.50    0.45    --   60.35-125.00-180.00   50
 80  ω     30.00  83.00   0.50    0.45    --   60.35-125.00-150.00  106
 81  ω    -56.00 -17.00   0.50    0.45    --  -61.77 125.00 150.00   78
 82  ω    -44.00 -18.00   0.50    0.45    --  -61.77 125.00 -30.00   52
 83  ω    -55.00 -17.00   0.50    0.45    --  -61.77 125.00-120.00   76
 84  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -49.00 169.03   52
 85  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -50.00 -71.02   52
 86  ω   -107.00 -81.00   0.50    0.45    --  -62.00 -51.00 150.74   52
 87  ω   -104.00 -77.00   0.50    0.45    --  -62.00 -52.00 -92.71   54
 88  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -49.00 -84.28   52
 89  ω   -103.00 -77.00   0.50    0.45    --  -62.00 -52.00 160.37   52
 90  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -51.00 -43.77   52
 91  ω   -103.00 -77.00   0.50    0.45    --  -62.00 -52.00-121.91   52
 92  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -51.00  43.75   52
 93  ω   -108.00 -81.00   0.50    0.45    --  -62.00 -50.00-155.85   54
 94  ω   -104.00 -78.00   0.50    0.45    --  -62.00 -51.00  35.34   52
 95  ω   -105.00 -79.00   0.50    0.45    --  -62.00 -50.00  23.37   52
 96  ω   -108.00 -82.00   0.50    0.45    --  -66.00 -51.00 -56.62   52
 97  ω   -110.00 -83.00   0.50    0.45    --  -66.00 -55.00-103.97   54
 98  ω   -113.00 -86.00   0.50    0.45    --  -70.00 -60.00 149.83   54
 99  ω   -114.00 -86.00   0.50    0.45    --  -70.00 -60.00  39.99   56
 100  ω   -113.00 -86.00   0.50    0.45    --  -70.00 -55.00  21.14   54
 101  ω   -112.00 -86.00   0.50    0.45    --  -70.00 -60.00-109.18   52
 102  ω   -110.00 -84.00   0.50    0.45    --  -70.00 -57.00 -72.94   52
 103  ω   -112.00 -85.00   0.50    0.45    --  -70.00 -59.00 -89.31   54
 104  ω   -115.00 -85.00   0.50    0.45    --  -70.00 -58.00 170.81   60
 105  ω   -113.00 -86.00   0.50    0.45    --  -70.00 -58.00-133.99   54
 106  ω   -113.00 -87.00   0.50    0.45    --  -70.00 -56.00  -3.92   52
 107  ω   -111.00 -85.00   0.50    0.45    --  -70.00 -55.00  95.04   52
 108  ω   -112.00 -86.00   0.50    0.45    --  -70.00 -54.00  74.74   52
 109  ω   -111.00 -85.00   0.50    0.45    --  -70.00 -56.00 156.84   52
 110  ω   -113.00 -86.00   0.50    0.45    --  -70.00 -57.00 -59.67   54
 111  ω   -112.00 -86.00   0.50    0.45    --  -70.00 -60.00 -81.53   52
 112  ω   -112.00 -86.00   0.50    0.45    --  -70.00 -60.00 143.23   52
 113  ω   -112.00 -84.00   0.50    0.45    --  -70.00 -57.00 110.52   56
 114  ω    -94.00 -27.00   0.50    0.45    --  -71.78 125.00 -60.00  134
 115  ω    -56.00 -27.00   0.50    0.45    --  -71.78 125.00  60.00   58
 116  ω    -66.00 -28.00   0.50    0.45    --  -71.78 125.00 -90.00   76
 117  ω    -53.00 -27.00   0.50    0.45    --  -71.78 125.00-150.00   52
 118  ω    -95.00 -57.00   0.50    0.45    --  -71.78 125.00-150.00   76
 119  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -59.00  -7.00   52
 120  ω   -116.00 -89.00   0.50    0.45    --  -74.00 -53.00-170.66   54
 121  ω   -115.00 -89.00   0.50    0.45    --  -74.00 -56.00  67.75   52
 122  ω   -116.00 -88.00   0.50    0.45    --  -74.00 -59.00-152.10   56
 123  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -58.00 -20.50   52
 124  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -57.00-121.26   52
 125  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -57.00 -27.67   52
 126  ω   -115.00 -89.00   0.50    0.45    --  -74.00 -57.00-103.19   52
 127  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -57.00  15.17   52
 128  ω   -114.00 -88.00   0.50    0.45    --  -74.00 -60.00  10.40   52
 129  ω   -117.00 -88.00   0.50    0.45    --  -74.00 -60.00 137.47   58
 130  ω   -119.00 -82.00   0.50    0.45    --  -76.43 -15.00  30.00   74
 131  ω    -83.00 -57.00   0.50    0.45    --  -76.43 -15.00  90.00   52
 132  ω   -118.00 -91.00   0.50    0.45    --  -76.43 -15.00  90.00   54
 133  ω    -92.00 -33.00   0.50    0.45    --  -76.43 112.00 -90.00  118
 134  ω   -116.00 -63.00   0.50    0.45    --  -76.43 -15.00 -60.00  106
 135  ω    -82.00 -56.00   0.50    0.45    --  -76.43 -15.00-150.00   52
 136  ω   -124.00 -94.00   0.50    0.45    --  -76.43 -15.00-150.00   60
 137  ω    -91.00 -36.00   0.50    0.45    --  -76.43 112.00  30.00  110
 138  ω   -118.00 -92.00   0.50    0.45    --  -78.00 -63.00-176.71   52
 139  ω    -97.00 -34.00   0.50    0.45    --  -78.00 119.00 -25.43  126
 140  ω    -61.00 -35.00   0.50    0.45    --  -78.00 125.00  -4.54   52
 141  ω   -120.00 -94.00   0.50    0.45    --  -79.50 -62.00 -28.32   52
 142  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -62.00-119.40   52
 143  ω    -98.00 -37.00   0.50    0.45    --  -79.50 118.00-151.18  122
 144  ω    -97.00 -59.00   0.50    0.45    --  -79.50 114.00 154.29   76
 145  ω   -122.00 -93.00   0.50    0.45    --  -79.50 -61.00 -97.53   58
 146  ω    -97.00 -36.00   0.50    0.45    --  -79.50 114.00 100.21  122
 147  ω   -122.00 -93.00   0.50    0.45    --  -79.50 -62.00   3.37   58
 148  ω    -63.00 -35.00   0.50    0.45    --  -79.50 124.00  72.91   56
 149  ω   -122.00 -94.00   0.50    0.45    --  -79.50 -58.00 -71.25   56
 150  ω   -120.00 -93.00   0.50    0.45    --  -79.50 -61.00-165.10   54
 151  ω   -120.00 -94.00   0.50    0.45    --  -79.50 -57.00 -87.96   52
 152  ω    -66.00 -35.00   0.50    0.45    --  -79.50 120.00-131.32   62
 153  ω   -120.00 -94.00   0.50    0.45    --  -79.50 -58.00  63.63   52
 154  ω   -125.00-100.00   0.50    0.45    --  -79.50-126.00 112.00   50
 155  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -60.00  80.09   52
 156  ω   -122.00 -96.00   0.50    0.45    --  -79.50 -61.00 -59.00   52
 157  ω   -121.00 -95.00   0.50    0.45    --  -79.50 -54.00 155.44   52
 158  ω   -122.00 -96.00   0.50    0.45    --  -79.50 -64.00 -33.15   52
 159  ω   -122.00 -97.00   0.50    0.45    --  -79.50 -65.00  19.41   50
 160  ω    -95.00 -34.00   0.50    0.45    --  -79.50 122.00 165.88  122
 161  ω    -97.00 -68.00   0.50    0.45    --  -79.50 114.00 -57.31   58
 162  ω   -120.00 -94.00   0.50    0.45    --  -79.50 -59.00  53.75   52
 163  ω   -125.00 -99.00   0.50    0.45    --  -79.50-126.00  93.78   52
 164  ω   -122.00 -96.00   0.50    0.45    --  -79.50 -64.00 -45.77   52
 165  ω    -69.00 -36.00   0.50    0.45    --  -79.50 118.00 -83.59   66
 166  ω    -98.00 -72.00   0.50    0.45    --  -79.50 118.00 -83.59   52
 167  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -62.00 174.66   52
 168  ω   -121.00 -94.00   0.50    0.45    --  -79.50 -62.00  49.43   54
 169  ω    -63.00 -35.00   0.50    0.45    --  -79.50 124.00-112.61   56
 170  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -61.00-137.39   52
 171  ω   -120.00 -93.00   0.50    0.45    --  -79.50 -62.00 136.21   54
 172  ω   -100.00 -70.00   0.50    0.45    --  -79.50 124.00-112.61   60
 173  ω   -125.00 -95.00   0.50    0.45    --  -79.50-126.00-152.90   60
 174  ω    -71.00 -35.00   0.50    0.45    --  -79.50 125.00 118.97   72
 175  ω    -71.00 -35.00   0.50    0.45    --  -79.50 122.00 -55.45   72
 176  ω   -121.00 -93.00   0.50    0.45    --  -79.50 -62.00 102.39   56
 177  ω    -97.00 -41.00   0.50    0.45    --  -79.50 114.00   0.24  112
 178  ω   -122.00 -95.00   0.50    0.45    --  -79.50 -61.00  90.25   54
 179  ω   -121.00 -95.00   0.50    0.45    --  -79.50 -65.00 125.39   52
 180  ω    -61.00 -35.00   0.50    0.45    --  -79.50 118.00  64.40   52
 181  ω    -73.00 -37.00   0.50    0.45    --  -79.50 140.00 123.87   72
 182  ω    -61.00 -35.00   0.50    0.45    --  -79.50 124.00 103.37   52
 183  ω    -97.00 -71.00   0.50    0.45    --  -79.50 124.00 103.37   52
 184  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -61.00  70.61   52
 185  ω    -60.00 -35.00   0.50    0.45    --  -79.50 125.00  31.89   50
 186  ω   -100.00 -74.00   0.50    0.45    --  -79.50 125.00  31.89   52
 187  ω   -122.00 -94.00   0.50    0.45    --  -79.50 -61.00  40.84   56
 188  ω   -119.00 -93.00   0.50    0.45    --  -79.50 -62.00 128.75   52
 189  ω    102.00 128.00   0.50    0.45    --   80.29  15.00 -60.00   52
 190  ω     68.00  94.00   0.50    0.45    --   80.29  15.00 -60.00   52
 191  ω     37.00  63.00   0.50    0.45    --   80.29-112.00 -90.00   52
 192  ω     81.00 124.00   0.50    0.45    --   80.29  15.00   0.00   86
 193  ω     95.00 125.00   0.50    0.45    --   80.29  15.00 150.00   60
 194  ω     77.00 128.00   0.50    0.45    --   80.29  15.00-120.00  102
 195  ω     45.00  93.00   0.50    0.45    --   83.50-105.00 115.10   96
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0729085000
_diffrn_orient_matrix_UB_12      -0.0881471000
_diffrn_orient_matrix_UB_13      0.0129477000
_diffrn_orient_matrix_UB_21      0.0648551000
_diffrn_orient_matrix_UB_22      0.0447261000
_diffrn_orient_matrix_UB_23      -0.0579201000
_diffrn_orient_matrix_UB_31      0.0690735000
_diffrn_orient_matrix_UB_32      0.0511327000
_diffrn_orient_matrix_UB_33      0.0729888000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            130785
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.922
_diffrn_reflns_theta_max         75.414
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6006
_reflns_number_gt                5806
_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 1.171.43.128a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0451P)²+1.2347P] 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         6006
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_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
N1_1 N 0.50624(7) 0.56084(7) 0.75012(5) 0.01942(19) Uani 1 1 d . . . . .
C1_1 C 0.60670(8) 0.47850(8) 0.85959(7) 0.0200(2) Uani 1 1 d . . . . .
B1_1 B 0.40875(9) 0.49243(9) 0.74447(7) 0.0192(2) Uani 1 1 d . . . . .
N2_1 N 0.58931(7) 0.55685(7) 0.81597(5) 0.01960(19) Uani 1 1 d . . . . .
C2_1 C 0.54874(8) 0.38810(8) 0.84066(6) 0.0199(2) Uani 1 1 d . . . . .
C3_1 C 0.58787(8) 0.30073(8) 0.87746(7) 0.0218(2) Uani 1 1 d . . . . .
H3_1 H 0.650921 0.300565 0.916770 0.026 Uiso 1 1 calc R U . . .
C4_1 C 0.53488(9) 0.21490(8) 0.85663(7) 0.0232(2) Uani 1 1 d . . . . .
H4_1 H 0.561586 0.156008 0.881479 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.44237(9) 0.21535(8) 0.79916(7) 0.0238(2) Uani 1 1 d . . . . .
H5_1 H 0.405472 0.156852 0.784780 0.029 Uiso 1 1 calc R U . . .
C6_1 C 0.40433(9) 0.30188(8) 0.76295(7) 0.0225(2) Uani 1 1 d . . . . .
H6_1 H 0.341583 0.301143 0.723313 0.027 Uiso 1 1 calc R U . . .
C7_1 C 0.45516(8) 0.39012(8) 0.78277(6) 0.0197(2) Uani 1 1 d . . . . .
C8_1 C 0.60953(9) 0.67974(8) 0.69287(7) 0.0222(2) Uani 1 1 d . . . . .
H8_1 H 0.671614 0.650233 0.721089 0.027 Uiso 1 1 calc R U . . .
C9_1 C 0.51300(8) 0.64028(8) 0.70007(6) 0.0201(2) Uani 1 1 d . . . . .
C10_1 C 0.61566(10) 0.76132(9) 0.64508(7) 0.0264(2) Uani 1 1 d . . . . .
H10_1 H 0.681599 0.787879 0.642596 0.032 Uiso 1 1 calc R U . . .
C11_1 C 0.52675(10) 0.80389(9) 0.60129(7) 0.0290(3) Uani 1 1 d . . . . .
H11_1 H 0.530946 0.859365 0.568636 0.035 Uiso 1 1 calc R U . . .
C12_1 C 0.43084(10) 0.76393(9) 0.60595(7) 0.0275(3) Uani 1 1 d . . . . .
H12_1 H 0.369410 0.791888 0.575107 0.033 Uiso 1 1 calc R U . . .
C13_1 C 0.42315(9) 0.68420(8) 0.65464(7) 0.0235(2) Uani 1 1 d . . . . .
H13_1 H 0.356730 0.658975 0.657393 0.028 Uiso 1 1 calc R U . . .
C14_1 C 0.69500(9) 0.48224(8) 0.93201(7) 0.0251(2) Uani 1 1 d . . . . .
H14A_1 H 0.669232 0.466984 0.981701 0.038 Uiso 1 1 calc R U . . .
H14B_1 H 0.725346 0.547152 0.936703 0.038 Uiso 1 1 calc R U . . .
H14C_1 H 0.748012 0.435013 0.924852 0.038 Uiso 1 1 calc R U . . .
C1_2 C 0.35623(8) 0.47299(8) 0.64860(7) 0.0200(2) Uani 1 1 d . . . . .
C2_2 C 0.41971(9) 0.44568(9) 0.59425(7) 0.0249(2) Uani 1 1 d . . . . .
H2_2 H 0.492825 0.446411 0.612936 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.38043(9) 0.41759(9) 0.51429(7) 0.0274(3) Uani 1 1 d . . . . .
H3_2 H 0.426241 0.399629 0.479451 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.27359(9) 0.41590(9) 0.48550(7) 0.0262(2) Uani 1 1 d . . . . .
H4_2 H 0.245668 0.395279 0.431379 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.20863(9) 0.44468(9) 0.53682(7) 0.0259(2) Uani 1 1 d . . . . .
H5_2 H 0.135635 0.445058 0.517404 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.24943(9) 0.47315(8) 0.61685(7) 0.0226(2) Uani 1 1 d . . . . .
H6_2 H 0.203325 0.493226 0.650790 0.027 Uiso 1 1 calc R U . . .
C1_3 C 0.32796(8) 0.53527(8) 0.79905(6) 0.0201(2) Uani 1 1 d . . . . .
C2_3 C 0.24375(9) 0.48042(8) 0.81440(7) 0.0225(2) Uani 1 1 d . . . . .
H2_3 H 0.235114 0.416218 0.794106 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.17263(9) 0.51693(9) 0.85826(7) 0.0247(2) Uani 1 1 d . . . . .
H3_3 H 0.116128 0.478033 0.866640 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.18401(9) 0.61020(9) 0.88988(7) 0.0252(2) Uani 1 1 d . . . . .
H4_3 H 0.134844 0.635889 0.918835 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.26828(9) 0.66508(9) 0.87845(7) 0.0240(2) Uani 1 1 d . . . . .
H5_3 H 0.278237 0.728128 0.901096 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.33834(9) 0.62791(8) 0.83381(7) 0.0221(2) Uani 1 1 d . . . . .
H6_3 H 0.395381 0.666818 0.826631 0.027 Uiso 1 1 calc R U . . .
O1_4 O 0.56132(6) 0.78472(6) 0.87928(5) 0.02299(17) Uani 1 1 d . . . . .
C1_4 C 0.88248(10) 0.70394(10) 0.84158(10) 0.0375(3) Uani 1 1 d . . . . .
H1A_4 H 0.947746 0.729918 0.874433 0.045 Uiso 1 1 calc R U . . .
H1B_4 H 0.875565 0.728328 0.785058 0.045 Uiso 1 1 calc R U . . .
Li1_4 Li 0.65206(15) 0.69127(14) 0.84578(12) 0.0239(4) Uani 1 1 d . . . . .
O2_4 O 0.79591(6) 0.73678(6) 0.87518(5) 0.02704(19) Uani 1 1 d . . . . .
C2_4 C 0.88690(11) 0.59629(11) 0.84134(10) 0.0407(3) Uani 1 1 d . . . . .
H2A_4 H 0.943075 0.575123 0.814670 0.061 Uiso 1 1 calc R U . . .
H2B_4 H 0.820705 0.570565 0.811520 0.061 Uiso 1 1 calc R U . . .
H2C_4 H 0.899830 0.572457 0.897675 0.061 Uiso 1 1 calc R U . . .
C3_4 C 0.80582(9) 0.83815(9) 0.89707(7) 0.0278(3) Uani 1 1 d . . . . .
H3A_4 H 0.875121 0.849504 0.931687 0.033 Uiso 1 1 calc R U . . .
H3B_4 H 0.753017 0.854898 0.929571 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.79238(10) 0.90341(9) 0.82309(8) 0.0301(3) Uani 1 1 d . . . . .
H4A_4 H 0.796495 0.971036 0.840784 0.045 Uiso 1 1 calc R U . . .
H4B_4 H 0.724574 0.891321 0.787896 0.045 Uiso 1 1 calc R U . . .
H4C_4 H 0.847358 0.890135 0.792664 0.045 Uiso 1 1 calc R U . . .
C5_4 C 0.54846(9) 0.78375(9) 0.96285(7) 0.0265(2) Uani 1 1 d . . . . .
H5A_4 H 0.473935 0.778831 0.965051 0.032 Uiso 1 1 calc R U . . .
H5B_4 H 0.576253 0.844101 0.990668 0.032 Uiso 1 1 calc R U . . .
C6_4 C 0.60661(10) 0.69779(10) 1.00434(8) 0.0313(3) Uani 1 1 d . . . . .
H6A_4 H 0.602742 0.697812 1.062307 0.047 Uiso 1 1 calc R U . . .
H6B_4 H 0.679410 0.701388 0.998981 0.047 Uiso 1 1 calc R U . . .
H6C_4 H 0.575498 0.638253 0.978702 0.047 Uiso 1 1 calc R U . . .
C7_4 C 0.49451(9) 0.85177(8) 0.82780(7) 0.0247(2) Uani 1 1 d . . . . .
H7A_4 H 0.421788 0.839118 0.832430 0.030 Uiso 1 1 calc R U . . .
H7B_4 H 0.499951 0.840279 0.770316 0.030 Uiso 1 1 calc R U . . .
C8_4 C 0.51980(9) 0.95619(9) 0.84867(8) 0.0275(3) Uani 1 1 d . . . . .
H8A_4 H 0.478279 0.997800 0.807176 0.041 Uiso 1 1 calc R U . . .
H8B_4 H 0.593719 0.967672 0.850202 0.041 Uiso 1 1 calc R U . . .
H8C_4 H 0.503826 0.970929 0.902207 0.041 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
N1_1 N2_1 1.3891(12) . ?
N1_1 C9_1 1.3949(14) . ?
N1_1 B1_1 1.5813(15) . ?
C1_1 N2_1 1.3015(14) . ?
C1_1 C2_1 1.4667(15) . ?
C1_1 C14_1 1.5023(15) . ?
B1_1 C7_1 1.6225(16) . ?
B1_1 C1_2 1.6360(16) . ?
B1_1 C1_3 1.6418(16) . ?
N2_1 Li1_4 2.056(2) . ?
C2_1 C7_1 1.4063(15) . ?
C2_1 C3_1 1.4070(15) . ?
C3_1 C4_1 1.3864(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3920(16) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3896(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4002(15) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C10_1 1.3947(16) . ?
C8_1 C9_1 1.4086(15) . ?
C8_1 Li1_4 2.510(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C13_1 1.4090(16) . ?
C10_1 C11_1 1.3819(18) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3930(18) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.3867(17) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C1_2 C6_2 1.3990(15) . ?
C1_2 C2_2 1.4016(16) . ?
C2_2 C3_2 1.3890(16) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3916(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3834(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3954(16) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.4032(16) . ?
C1_3 C2_3 1.4073(15) . ?
C2_3 C3_3 1.3923(16) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3918(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3873(17) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3936(16) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
O1_4 C5_4 1.4396(14) . ?
O1_4 C7_4 1.4399(13) . ?
O1_4 Li1_4 1.917(2) . ?
C1_4 O2_4 1.4389(15) . ?
C1_4 C2_4 1.491(2) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
Li1_4 O2_4 1.961(2) . ?
O2_4 C3_4 1.4495(15) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 C4_4 1.5129(18) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 C6_4 1.5069(17) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.5085(16) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_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
N2_1 N1_1 C9_1 111.88(8) . . ?
N2_1 N1_1 B1_1 121.60(8) . . ?
C9_1 N1_1 B1_1 125.70(9) . . ?
N2_1 C1_1 C2_1 124.35(10) . . ?
N2_1 C1_1 C14_1 116.37(10) . . ?
C2_1 C1_1 C14_1 119.24(10) . . ?
N1_1 B1_1 C7_1 105.21(8) . . ?
N1_1 B1_1 C1_2 109.67(9) . . ?
C7_1 B1_1 C1_2 107.18(9) . . ?
N1_1 B1_1 C1_3 110.88(9) . . ?
C7_1 B1_1 C1_3 109.28(9) . . ?
C1_2 B1_1 C1_3 114.17(9) . . ?
C1_1 N2_1 N1_1 120.00(9) . . ?
C1_1 N2_1 Li1_4 126.94(9) . . ?
N1_1 N2_1 Li1_4 111.74(9) . . ?
C7_1 C2_1 C3_1 120.79(10) . . ?
C7_1 C2_1 C1_1 118.52(10) . . ?
C3_1 C2_1 C1_1 120.65(10) . . ?
C4_1 C3_1 C2_1 120.33(10) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 119.74(10) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C6_1 C5_1 C4_1 119.60(10) . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C5_1 C6_1 C7_1 122.37(10) . . ?
C5_1 C6_1 H6_1 118.8 . . ?
C7_1 C6_1 H6_1 118.8 . . ?
C6_1 C7_1 C2_1 117.17(10) . . ?
C6_1 C7_1 B1_1 122.93(9) . . ?
C2_1 C7_1 B1_1 119.86(9) . . ?
C10_1 C8_1 C9_1 121.22(11) . . ?
C10_1 C8_1 Li1_4 120.32(9) . . ?
C9_1 C8_1 Li1_4 87.72(8) . . ?
C10_1 C8_1 H8_1 119.4 . . ?
C9_1 C8_1 H8_1 119.4 . . ?
Li1_4 C8_1 H8_1 61.7 . . ?
N1_1 C9_1 C8_1 121.50(10) . . ?
N1_1 C9_1 C13_1 121.13(10) . . ?
C8_1 C9_1 C13_1 117.37(10) . . ?
C11_1 C10_1 C8_1 120.64(11) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C8_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 118.75(11) . . ?
C10_1 C11_1 H11_1 120.6 . . ?
C12_1 C11_1 H11_1 120.6 . . ?
C13_1 C12_1 C11_1 121.39(11) . . ?
C13_1 C12_1 H12_1 119.3 . . ?
C11_1 C12_1 H12_1 119.3 . . ?
C12_1 C13_1 C9_1 120.58(11) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C9_1 C13_1 H13_1 119.7 . . ?
C1_1 C14_1 H14A_1 109.5 . . ?
C1_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C1_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C6_2 C1_2 C2_2 115.88(10) . . ?
C6_2 C1_2 B1_1 124.60(10) . . ?
C2_2 C1_2 B1_1 119.27(10) . . ?
C3_2 C2_2 C1_2 122.91(11) . . ?
C3_2 C2_2 H2_2 118.5 . . ?
C1_2 C2_2 H2_2 118.5 . . ?
C2_2 C3_2 C4_2 119.62(11) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C5_2 C4_2 C3_2 119.06(11) . . ?
C5_2 C4_2 H4_2 120.5 . . ?
C3_2 C4_2 H4_2 120.5 . . ?
C4_2 C5_2 C6_2 120.54(11) . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 121.94(11) . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C1_2 C6_2 H6_2 119.0 . . ?
C6_3 C1_3 C2_3 115.66(10) . . ?
C6_3 C1_3 B1_1 122.65(10) . . ?
C2_3 C1_3 B1_1 121.69(10) . . ?
C3_3 C2_3 C1_3 122.33(11) . . ?
C3_3 C2_3 H2_3 118.8 . . ?
C1_3 C2_3 H2_3 118.8 . . ?
C4_3 C3_3 C2_3 120.24(11) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 118.97(11) . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 120.14(11) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 122.59(11) . . ?
C5_3 C6_3 H6_3 118.7 . . ?
C1_3 C6_3 H6_3 118.7 . . ?
C5_4 O1_4 C7_4 114.24(8) . . ?
C5_4 O1_4 Li1_4 118.47(9) . . ?
C7_4 O1_4 Li1_4 126.99(9) . . ?
O2_4 C1_4 C2_4 110.55(11) . . ?
O2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
O2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
O1_4 Li1_4 O2_4 109.58(10) . . ?
O1_4 Li1_4 N2_1 116.01(10) . . ?
O2_4 Li1_4 N2_1 132.22(11) . . ?
O1_4 Li1_4 C8_1 108.32(9) . . ?
O2_4 Li1_4 C8_1 106.52(9) . . ?
N2_1 Li1_4 C8_1 72.43(7) . . ?
C1_4 O2_4 C3_4 111.46(9) . . ?
C1_4 O2_4 Li1_4 126.79(10) . . ?
C3_4 O2_4 Li1_4 114.09(9) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
O2_4 C3_4 C4_4 112.44(10) . . ?
O2_4 C3_4 H3A_4 109.1 . . ?
C4_4 C3_4 H3A_4 109.1 . . ?
O2_4 C3_4 H3B_4 109.1 . . ?
C4_4 C3_4 H3B_4 109.1 . . ?
H3A_4 C3_4 H3B_4 107.8 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
O1_4 C5_4 C6_4 107.88(9) . . ?
O1_4 C5_4 H5A_4 110.1 . . ?
C6_4 C5_4 H5A_4 110.1 . . ?
O1_4 C5_4 H5B_4 110.1 . . ?
C6_4 C5_4 H5B_4 110.1 . . ?
H5A_4 C5_4 H5B_4 108.4 . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
O1_4 C7_4 C8_4 113.53(9) . . ?
O1_4 C7_4 H7A_4 108.9 . . ?
C8_4 C7_4 H7A_4 108.9 . . ?
O1_4 C7_4 H7B_4 108.9 . . ?
C8_4 C7_4 H7B_4 108.9 . . ?
H7A_4 C7_4 H7B_4 107.7 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_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
N2_1 N1_1 B1_1 C7_1 -36.62(12) . . . . ?
C9_1 N1_1 B1_1 C7_1 154.58(10) . . . . ?
N2_1 N1_1 B1_1 C1_2 -151.59(9) . . . . ?
C9_1 N1_1 B1_1 C1_2 39.61(14) . . . . ?
N2_1 N1_1 B1_1 C1_3 81.42(11) . . . . ?
C9_1 N1_1 B1_1 C1_3 -87.39(12) . . . . ?
C2_1 C1_1 N2_1 N1_1 5.15(16) . . . . ?
C14_1 C1_1 N2_1 N1_1 -177.13(9) . . . . ?
C2_1 C1_1 N2_1 Li1_4 170.90(10) . . . . ?
C14_1 C1_1 N2_1 Li1_4 -11.38(16) . . . . ?
C9_1 N1_1 N2_1 C1_1 -166.48(10) . . . . ?
B1_1 N1_1 N2_1 C1_1 23.31(14) . . . . ?
C9_1 N1_1 N2_1 Li1_4 25.75(12) . . . . ?
B1_1 N1_1 N2_1 Li1_4 -144.46(10) . . . . ?
N2_1 C1_1 C2_1 C7_1 -14.03(16) . . . . ?
C14_1 C1_1 C2_1 C7_1 168.31(10) . . . . ?
N2_1 C1_1 C2_1 C3_1 163.70(10) . . . . ?
C14_1 C1_1 C2_1 C3_1 -13.95(15) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.48(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.21(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.16(16) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.30(17) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.78(17) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.07(16) . . . . ?
C5_1 C6_1 C7_1 B1_1 -176.79(10) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.90(15) . . . . ?
C1_1 C2_1 C7_1 C6_1 176.83(10) . . . . ?
C3_1 C2_1 C7_1 B1_1 177.02(10) . . . . ?
C1_1 C2_1 C7_1 B1_1 -5.24(15) . . . . ?
N1_1 B1_1 C7_1 C6_1 -155.52(10) . . . . ?
C1_2 B1_1 C7_1 C6_1 -38.84(14) . . . . ?
C1_3 B1_1 C7_1 C6_1 85.37(12) . . . . ?
N1_1 B1_1 C7_1 C2_1 26.67(13) . . . . ?
C1_2 B1_1 C7_1 C2_1 143.36(10) . . . . ?
C1_3 B1_1 C7_1 C2_1 -92.43(11) . . . . ?
N2_1 N1_1 C9_1 C8_1 29.04(14) . . . . ?
B1_1 N1_1 C9_1 C8_1 -161.23(10) . . . . ?
N2_1 N1_1 C9_1 C13_1 -150.98(10) . . . . ?
B1_1 N1_1 C9_1 C13_1 18.76(16) . . . . ?
C10_1 C8_1 C9_1 N1_1 -177.62(10) . . . . ?
Li1_4 C8_1 C9_1 N1_1 -53.10(11) . . . . ?
C10_1 C8_1 C9_1 C13_1 2.40(16) . . . . ?
Li1_4 C8_1 C9_1 C13_1 126.92(10) . . . . ?
C9_1 C8_1 C10_1 C11_1 -2.07(17) . . . . ?
Li1_4 C8_1 C10_1 C11_1 -109.57(12) . . . . ?
C8_1 C10_1 C11_1 C12_1 0.16(18) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.37(18) . . . . ?
C11_1 C12_1 C13_1 C9_1 -0.99(18) . . . . ?
N1_1 C9_1 C13_1 C12_1 179.14(10) . . . . ?
C8_1 C9_1 C13_1 C12_1 -0.88(16) . . . . ?
N1_1 B1_1 C1_2 C6_2 -137.47(11) . . . . ?
C7_1 B1_1 C1_2 C6_2 108.82(12) . . . . ?
C1_3 B1_1 C1_2 C6_2 -12.34(15) . . . . ?
N1_1 B1_1 C1_2 C2_2 48.53(13) . . . . ?
C7_1 B1_1 C1_2 C2_2 -65.18(13) . . . . ?
C1_3 B1_1 C1_2 C2_2 173.65(10) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.79(17) . . . . ?
B1_1 C1_2 C2_2 C3_2 172.72(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.02(19) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.59(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.29(18) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.62(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 2.10(16) . . . . ?
B1_1 C1_2 C6_2 C5_2 -172.09(11) . . . . ?
N1_1 B1_1 C1_3 C6_3 9.68(14) . . . . ?
C7_1 B1_1 C1_3 C6_3 125.20(11) . . . . ?
C1_2 B1_1 C1_3 C6_3 -114.80(11) . . . . ?
N1_1 B1_1 C1_3 C2_3 -169.85(9) . . . . ?
C7_1 B1_1 C1_3 C2_3 -54.33(13) . . . . ?
C1_2 B1_1 C1_3 C2_3 65.67(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 2.62(16) . . . . ?
B1_1 C1_3 C2_3 C3_3 -177.82(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.99(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.36(16) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.91(16) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.16(17) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2.05(15) . . . . ?
B1_1 C1_3 C6_3 C5_3 178.39(10) . . . . ?
C2_4 C1_4 O2_4 C3_4 164.07(12) . . . . ?
C2_4 C1_4 O2_4 Li1_4 -48.63(18) . . . . ?
C1_4 O2_4 C3_4 C4_4 69.83(13) . . . . ?
Li1_4 O2_4 C3_4 C4_4 -81.88(12) . . . . ?
C7_4 O1_4 C5_4 C6_4 168.88(10) . . . . ?
Li1_4 O1_4 C5_4 C6_4 -5.18(14) . . . . ?
C5_4 O1_4 C7_4 C8_4 67.76(13) . . . . ?
Li1_4 O1_4 C7_4 C8_4 -118.79(12) . . . . ?


####################################################################### 
# 
# 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_3OH
_database_code_depnum_ccdc_archive 'CCDC 2453546'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4j (K.Radacki, 2005-23)'
_audit_creation_date             2023-06-19
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C11 H9 B N2 O S'
_chemical_formula_sum            'C11 H9 B N2 O S'
_chemical_formula_weight         228.07
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'


_cell_length_a                   10.1843(3)
_cell_length_b                   12.2526(4)
_cell_length_c                   17.1356(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2138.25(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6635
_cell_measurement_theta_min      5.6630
_cell_measurement_theta_max      73.3130

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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 -7 -6 0.1201
-4 -6 -4 0.1273
0 0 -11 0.0176
0 0 11 0.0115
2 7 0 0.1367
-3 6 5 0.0571
7 0 -1 0.0847
-6 -3 -4 0.1025
-7 0 -1 0.0954

_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.929
_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     28.00  54.00   0.50    0.46    --   58.47-102.00  34.00   52
  2  ω    -65.00 -19.00   0.50    0.46    --  -60.07 102.00 137.00   92
  3  ω    -78.00 -53.00   0.50    0.46    --  -69.74 102.00 137.00   50
  4  ω     31.00  56.00   0.50    0.46    --   71.35-102.00  34.00   50
  5  ω    -84.00 -59.00   0.50    1.82    --  -76.33 102.00 137.00   50
  6  ω     41.00  83.00   0.50    1.82    --   82.23-102.00  34.00   84
  7  ω     16.00  65.00   0.50    0.46    --   58.47 -95.00-120.00   98
  8  ω     47.00  73.00   0.50    0.46    --   58.47  15.00 -60.00   52
  9  ω    -53.00 -18.00   0.50    0.46    --  -60.07 126.00-120.00   70
 10  ω    -87.00 -62.00   0.50    0.46    --  -60.07 126.00-120.00   50
 11  ω    -68.00 -43.00   0.50    1.82    --  -76.33 -15.00-120.00   50
 12  ω   -126.00 -59.00   0.50    1.82    --  -76.33 -15.00 -30.00  134
 13  ω   -122.00 -84.00   0.50    1.82    --  -76.33 -15.00-120.00   76
 14  ω     47.00 132.00   0.50    1.82    --   82.23  15.00-150.00  170
 15  ω     42.00  67.00   0.50    1.82    --   82.23 -95.00   0.00   50
 16  ω     40.00  78.00   0.50    1.82    --   82.23 -95.00-180.00   76
 17  ω     40.00  85.00   0.50    1.82    --   82.23 -95.00 -60.00   90
 18  ω     40.00  78.00   0.50    1.82    --   82.23 -95.00 150.00   76
 19  ω     37.00  62.00   0.50    1.82    --   82.23-112.00 -30.00   50
 20  ω     55.00  85.00   0.50    1.82    --   82.23 -95.00-120.00   60
 21  ω     52.00  89.00   0.50    1.82    --   82.23 -95.00 -30.00   74
 22  ω     47.00  81.00   0.50    1.82    --   82.23 -95.00 -90.00   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0100142000
_diffrn_orient_matrix_UB_12      0.0593318000
_diffrn_orient_matrix_UB_13      -0.0790196000
_diffrn_orient_matrix_UB_21      0.1440426000
_diffrn_orient_matrix_UB_22      -0.0370880000
_diffrn_orient_matrix_UB_23      -0.0079104000
_diffrn_orient_matrix_UB_31      -0.0454599000
_diffrn_orient_matrix_UB_32      -0.1047198000
_diffrn_orient_matrix_UB_33      -0.0417052000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            11605
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.162
_diffrn_reflns_theta_max         73.755
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2135
_reflns_number_gt                1889
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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)+(0.0801P)²+1.1462P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2135
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.068
_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 0.7467(2) 0.47208(17) 0.28636(12) 0.0199(4) Uani 1 1 d . . . . .
N1_1 N 0.71733(15) 0.58308(13) 0.30946(9) 0.0199(4) Uani 1 1 d . . . . .
S1_1 S 0.97562(5) 0.54162(4) 0.10067(3) 0.0240(2) Uani 1 1 d . . . . .
C1_1 C 0.84667(19) 0.66356(16) 0.21558(11) 0.0224(4) Uani 1 1 d . . . . .
H1_1 H 0.882717 0.727242 0.192321 0.027 Uiso 1 1 calc R U . . .
N2_1 N 0.77164(15) 0.67538(13) 0.27659(9) 0.0215(4) Uani 1 1 d . . . . .
C3_1 C 0.83608(18) 0.46307(15) 0.21412(11) 0.0197(4) Uani 1 1 d . . . . .
C4_1 C 0.88827(18) 0.37237(16) 0.17199(11) 0.0235(4) Uani 1 1 d . . . . .
H4_1 H 0.872200 0.298479 0.185819 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.96350(19) 0.40271(18) 0.10990(12) 0.0256(4) Uani 1 1 d . . . . .
H5_1 H 1.004690 0.352415 0.075535 0.031 Uiso 1 1 calc R U . . .
C2_1 C 0.87767(18) 0.56058(16) 0.18183(11) 0.0208(4) Uani 1 1 d . . . . .
O1_2 O 0.69322(14) 0.39010(12) 0.32894(8) 0.0253(3) Uani 1 1 d . . . . .
H1_2 H 0.709(3) 0.322(3) 0.3139(16) 0.052(9) Uiso 1 1 d . . . . .
C1_3 C 0.63829(18) 0.60885(15) 0.37685(11) 0.0214(4) Uani 1 1 d . . . . .
C2_3 C 0.5047(2) 0.58347(17) 0.37635(13) 0.0265(4) Uani 1 1 d . . . . .
H2_3 H 0.465365 0.551576 0.331551 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.4298(2) 0.60565(18) 0.44265(12) 0.0297(5) Uani 1 1 d . . . . .
H3_3 H 0.338672 0.588945 0.442806 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.4865(2) 0.65161(18) 0.50805(13) 0.0311(5) Uani 1 1 d . . . . .
H4_3 H 0.434985 0.665632 0.553160 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.6197(2) 0.67729(17) 0.50747(12) 0.0307(5) Uani 1 1 d . . . . .
H5_3 H 0.659076 0.709371 0.552206 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.6952(2) 0.65615(16) 0.44175(11) 0.0256(4) Uani 1 1 d . . . . .
H6_3 H 0.785947 0.674192 0.441389 0.031 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 O1_2 1.356(2) . ?
B1_1 N1_1 1.448(3) . ?
B1_1 C3_1 1.541(3) . ?
N1_1 N2_1 1.379(2) . ?
N1_1 C1_3 1.443(2) . ?
S1_1 C5_1 1.714(2) . ?
S1_1 C2_1 1.7272(19) . ?
C1_1 N2_1 1.303(2) . ?
C1_1 C2_1 1.423(3) . ?
C1_1 H1_1 0.9500 . ?
C3_1 C2_1 1.383(3) . ?
C3_1 C4_1 1.428(3) . ?
C4_1 C5_1 1.363(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
O1_2 H1_2 0.89(3) . ?
C1_3 C6_3 1.382(3) . ?
C1_3 C2_3 1.396(3) . ?
C2_3 C3_3 1.395(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.381(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.393(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.388(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?

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
O1_2 B1_1 N1_1 117.77(17) . . ?
O1_2 B1_1 C3_1 128.08(17) . . ?
N1_1 B1_1 C3_1 114.15(16) . . ?
N2_1 N1_1 C1_3 111.79(15) . . ?
N2_1 N1_1 B1_1 125.16(15) . . ?
C1_3 N1_1 B1_1 122.67(16) . . ?
C5_1 S1_1 C2_1 91.01(10) . . ?
N2_1 C1_1 C2_1 123.68(18) . . ?
N2_1 C1_1 H1_1 118.2 . . ?
C2_1 C1_1 H1_1 118.2 . . ?
C1_1 N2_1 N1_1 118.14(16) . . ?
C2_1 C3_1 C4_1 110.87(17) . . ?
C2_1 C3_1 B1_1 116.13(16) . . ?
C4_1 C3_1 B1_1 133.00(17) . . ?
C5_1 C4_1 C3_1 113.06(18) . . ?
C5_1 C4_1 H4_1 123.5 . . ?
C3_1 C4_1 H4_1 123.5 . . ?
C4_1 C5_1 S1_1 112.55(16) . . ?
C4_1 C5_1 H5_1 123.7 . . ?
S1_1 C5_1 H5_1 123.7 . . ?
C3_1 C2_1 C1_1 122.36(17) . . ?
C3_1 C2_1 S1_1 112.50(14) . . ?
C1_1 C2_1 S1_1 125.06(15) . . ?
B1_1 O1_2 H1_2 118.1(19) . . ?
C6_3 C1_3 C2_3 120.49(18) . . ?
C6_3 C1_3 N1_1 120.13(17) . . ?
C2_3 C1_3 N1_1 119.37(17) . . ?
C3_3 C2_3 C1_3 119.0(2) . . ?
C3_3 C2_3 H2_3 120.5 . . ?
C1_3 C2_3 H2_3 120.5 . . ?
C4_3 C3_3 C2_3 120.7(2) . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C3_3 C4_3 C5_3 119.61(19) . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C6_3 C5_3 C4_3 120.2(2) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C1_3 C6_3 C5_3 119.93(19) . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?

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
O1_2 B1_1 N1_1 N2_1 174.57(16) . . . . ?
C3_1 B1_1 N1_1 N2_1 -6.0(3) . . . . ?
O1_2 B1_1 N1_1 C1_3 2.3(3) . . . . ?
C3_1 B1_1 N1_1 C1_3 -178.27(16) . . . . ?
C2_1 C1_1 N2_1 N1_1 -1.2(3) . . . . ?
C1_3 N1_1 N2_1 C1_1 179.29(16) . . . . ?
B1_1 N1_1 N2_1 C1_1 6.3(3) . . . . ?
O1_2 B1_1 C3_1 C2_1 -179.72(19) . . . . ?
N1_1 B1_1 C3_1 C2_1 0.9(2) . . . . ?
O1_2 B1_1 C3_1 C4_1 -0.4(4) . . . . ?
N1_1 B1_1 C3_1 C4_1 -179.76(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.2(2) . . . . ?
B1_1 C3_1 C4_1 C5_1 179.41(19) . . . . ?
C3_1 C4_1 C5_1 S1_1 0.7(2) . . . . ?
C2_1 S1_1 C5_1 C4_1 0.00(16) . . . . ?
C4_1 C3_1 C2_1 C1_1 -175.90(17) . . . . ?
B1_1 C3_1 C2_1 C1_1 3.6(3) . . . . ?
C4_1 C3_1 C2_1 S1_1 1.2(2) . . . . ?
B1_1 C3_1 C2_1 S1_1 -179.31(14) . . . . ?
N2_1 C1_1 C2_1 C3_1 -3.8(3) . . . . ?
N2_1 C1_1 C2_1 S1_1 179.50(15) . . . . ?
C5_1 S1_1 C2_1 C3_1 -0.71(15) . . . . ?
C5_1 S1_1 C2_1 C1_1 176.30(17) . . . . ?
N2_1 N1_1 C1_3 C6_3 -62.6(2) . . . . ?
B1_1 N1_1 C1_3 C6_3 110.6(2) . . . . ?
N2_1 N1_1 C1_3 C2_3 118.74(19) . . . . ?
B1_1 N1_1 C1_3 C2_3 -68.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.6(3) . . . . ?
N1_1 C1_3 C2_3 C3_3 178.08(17) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.3(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.4(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.9(3) . . . . ?
N1_1 C1_3 C6_3 C5_3 -177.74(18) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(3) . . . . ?


####################################################################### 
# 
# 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_6Ph[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453542'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5d (K.Radacki, 2005-23)'
_audit_creation_date             2024-08-13
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C39 H47 B Li N2 O3'
_chemical_formula_sum            'C39 H47 B Li N2 O3'
_chemical_formula_weight         609.53
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'
Li Li 0.0008 0.0003 '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      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                   10.9272(2)
_cell_length_b                   17.6925(3)
_cell_length_c                   18.5888(4)
_cell_angle_alpha                77.105(2)
_cell_angle_beta                 80.910(2)
_cell_angle_gamma                88.455(2)
_cell_volume                     3459.01(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32557
_cell_measurement_theta_min      3.9260
_cell_measurement_theta_max      72.1700

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.832
_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 -11 -3 0.0033
-1 11 5 0.0376
-1 6 -9 0.0328
0 0 12 0.0642
0 -10 4 0.0286
0 10 -4 0.0378
7 0 2 0.0768
-7 -1 -2 0.0451

_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.973
_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  83.00   0.50    5.04    --   38.00  45.00 108.08   52
  2  ω     61.00  87.00   0.50    5.04    --   42.00  45.00 140.50   52
  3  ω    -91.00 -64.00   0.50    5.04    --  -46.00 -43.00  94.62   54
  4  ω     65.00  91.00   0.50    5.04    --   46.00  45.00 -27.14   52
  5  ω    -99.00 -72.00   0.50    5.04    --  -54.00 -44.00 -39.29   54
  6  ω   -103.00 -76.00   0.50    5.04    --  -58.00 -44.00 171.60   54
  7  ω   -104.00 -76.00   0.50    5.04    --  -58.00 -41.00-112.97   56
  8  ω   -104.00 -75.00   0.50    5.04    --  -58.00 -36.00-148.14   58
  9  ω   -103.00 -76.00   0.50    5.04    --  -58.00 -44.00 142.03   54
 10  ω     19.00  80.00   0.50    5.04    --   60.09-125.00 -60.00  122
 11  ω    -82.00 -21.00   0.50    5.04    --  -61.72 125.00 -60.00  122
 12  ω   -107.00 -80.00   0.50    5.04    --  -62.00 -43.00 -81.19   54
 13  ω   -112.00 -82.00   0.50    5.04    --  -66.00 -33.00  -9.86   60
 14  ω   -111.00 -83.00   0.50    5.04    --  -66.00 -40.00  25.81   56
 15  ω   -111.00 -83.00   0.50    5.04    --  -66.00 -40.00  77.47   56
 16  ω   -115.00 -88.00   0.50    5.04    --  -70.00 -44.00-149.86   54
 17  ω   -120.00 -91.00   0.50    5.04    --  -74.00 -37.00 129.35   58
 18  ω    -95.00 -34.00   0.50    5.04    --  -75.12 125.00  30.00  122
 19  ω    -95.00 -34.00   0.50    5.04    --  -75.12 125.00-150.00  122
 20  ω    -95.00 -34.00   0.50    5.04    --  -75.12 125.00 -30.00  122
 21  ω    -95.00 -34.00   0.50    5.04    --  -75.12 125.00 150.00  122
 22  ω   -108.00 -37.00   0.50    5.04    --  -78.00 139.00 -49.96  142
 23  ω   -108.00 -37.00   0.50    5.04    --  -78.00 139.00 -49.96  142
 24  ω   -125.00 -96.00   0.50    5.04    --  -78.50 -41.00 179.14   58
 25  ω   -102.00 -37.00   0.50    5.04    --  -78.50 129.00 155.84  130
 26  ω    -89.00 -39.00   0.50    5.04    --  -78.50 109.00-115.69  100
 27  ω    -87.00 -40.00   0.50    5.04    --  -78.50 106.00 108.90   94
 28  ω   -125.00 -94.00   0.50    5.04    --  -78.50 -30.00  17.53   62
 29  ω   -126.00 -93.00   0.50    5.04    --  -78.50 -28.00-167.38   66
 30  ω   -120.00 -89.00   0.50    5.04    --  -78.50-128.00  -0.10   62
 31  ω   -109.00 -38.00   0.50    5.04    --  -78.50 140.00 -67.41  142
 32  ω   -101.00 -37.00   0.50    5.04    --  -78.50 128.00-159.93  128
 33  ω   -126.00 -94.00   0.50    5.04    --  -78.50 -29.00  55.36   64
 34  ω   -124.00 -80.00   0.50    5.04    --  -78.50 -20.00 108.66   88
 35  ω   -109.00 -38.00   0.50    5.04    --  -78.50 140.00 -67.41  142
 36  ω   -103.00 -37.00   0.50    5.04    --  -78.50 131.00  72.63  132
 37  ω   -126.00 -93.00   0.50    5.04    --  -78.50 -28.00 -22.95   66
 38  ω   -108.00 -37.00   0.50    5.04    --  -78.50 138.00-153.17  142
 39  ω   -109.00 -38.00   0.50    5.04    --  -78.50 140.00  -3.58  142
 40  ω   -103.00 -37.00   0.50    5.04    --  -78.50 131.00 -95.08  132
 41  ω   -123.00 -97.00   0.50    5.04    --  -78.50 -45.00  80.05   52
 42  ω   -108.00 -37.00   0.50    5.04    --  -78.50 138.00 -50.77  142
 43  ω   -126.00 -95.00   0.50    5.04    --  -78.50 -31.00 -49.41   62
 44  ω   -109.00 -38.00   0.50    5.04    --  -78.50 140.00  43.00  142
 45  ω   -126.00 -94.00   0.50    5.04    --  -78.50 -29.00 102.86   64
 46  ω   -107.00 -37.00   0.50    5.04    --  -78.50 137.00-117.51  140
 47  ω   -126.00 -93.00   0.50    5.04    --  -78.50 -28.00   3.12   66
 48  ω   -108.00 -37.00   0.50    5.04    --  -78.50 138.00 118.36  142
 49  ω   -126.00 -93.00   0.50    5.04    --  -78.50 -28.00 135.92   66
 50  ω   -126.00 -94.00   0.50    5.04    --  -78.50 -29.00 -98.44   64
 51  ω   -124.00 -96.00   0.50    5.04    --  -78.50 -42.00 -56.63   56
 52  ω   -124.00 -73.00   0.50    5.04    --  -78.50 -19.00-150.83  102
 53  ω   -102.00 -37.00   0.50    5.04    --  -78.50 129.00 -61.92  130
 54  ω   -102.00 -37.00   0.50    5.04    --  -78.50 130.00  28.21  130
 55  ω     39.00  99.00   0.50    5.04    --   80.50-121.00  75.91  120
 56  ω     40.00 103.00   0.50    5.04    --   80.50-132.00-165.71  126
 57  ω     39.00  99.00   0.50    5.04    --   80.50-121.00 -92.14  120
 58  ω     29.00  55.00   0.50    5.04    --   10.00  44.00 115.97   52
 59  ω    -59.00 -32.00   0.50    5.04    --  -14.00 -43.00-132.34   54
 60  ω    -36.00 -10.00   0.50    5.04    --  -18.00 120.00 -87.00   52
 61  ω    -71.00 -44.00   0.50    5.04    --  -26.00 -44.00 159.70   54
 62  ω     45.00  71.00   0.50    5.04    --   26.00  46.00 -38.13   52
 63  ω    -75.00 -48.00   0.50    5.04    --  -30.00 -43.00 -29.18   54
 64  ω    -83.00 -55.00   0.50    5.04    --  -38.00 -40.00  12.15   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0391213000
_diffrn_orient_matrix_UB_12      -0.0312651000
_diffrn_orient_matrix_UB_13      -0.0640410000
_diffrn_orient_matrix_UB_21      -0.1370733000
_diffrn_orient_matrix_UB_22      0.0031188000
_diffrn_orient_matrix_UB_23      0.0349899000
_diffrn_orient_matrix_UB_31      -0.0081990000
_diffrn_orient_matrix_UB_32      0.0836221000
_diffrn_orient_matrix_UB_33      -0.0456400000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            80922
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         74.134
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13516
_reflns_number_gt                10845
_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 2018/2 (Sheldrick, 2018)'"
_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 reflections [3 -1 2]. [3 3 3] and [6 2 0] were removed from refinement 
 as outliers. All THF molecules are disorered. The atomic displacement 
 parameters of all thf atoms O1_1 to C5_61 were restrained with RIGU keyword 
 with esd = 0.008 in ShelXL input ('enhanced rigid bond' restraint for all 
 bonds in the connectivity list). The displacement parameters of all thf 
 atoms O1_1 to C5_61 were restrained to the same value with similarity 
 restraint SIMU with esd = 0.008. The Uii displacement parameters of all 
 thf atoms O1_1 to C5_61 were restrained with ISOR keyword with esd 0 0.008 
 to approximate isotropic behavior. Both diazaborinin molecules with 
 substituents had a whole molecule disorder. The atomic displacement 
 parameters of the atoms B1_7 to C6_141 and the atoms of a xylyl substituent 
 C1_11 to C8_119 were restrained with RIGU keyword with esd = 0.008 in ShelXL 
 input ('enhanced rigid bond' restraint for all bonds in the connectivity 
 list). The displacement parameters of the atoms B1_7 to C6_141 and the atoms 
 of a xylyl substituent C1_11 to C8_119 were restrained to the same value 
 with similarity restraint SIMU with esd = 0.008. The Uii displacement 
 parameters of the atoms B1_7 to C6_141 and the atoms of a xylyl substituent 
 C1_11 to C8_119 were restrained with ISOR keyword with esd 0 0.008 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)+(0.0794P)²+2.6084P] 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         13516
_refine_ls_number_parameters     1420
_refine_ls_number_restraints     3990
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.047
_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
O1_1 O 0.0579(11) 0.7334(9) 0.7402(9) 0.0480(15) Uani 0.664(8) 1 d . U P A 1
C2_1 C 0.0444(12) 0.6549(6) 0.7833(7) 0.0464(15) Uani 0.664(8) 1 d . U P A 1
H2A_1 H -0.005189 0.653294 0.833013 0.056 Uiso 0.664(8) 1 calc R U P A 1
H2B_1 H 0.126604 0.632148 0.790316 0.056 Uiso 0.664(8) 1 calc R U P A 1
C3_1 C -0.0219(6) 0.6097(3) 0.7390(3) 0.0488(11) Uani 0.664(8) 1 d . U P A 1
H3A_1 H 0.008671 0.555829 0.744094 0.059 Uiso 0.664(8) 1 calc R U P A 1
H3B_1 H -0.112787 0.608643 0.754950 0.059 Uiso 0.664(8) 1 calc R U P A 1
C4_1 C 0.0137(6) 0.6571(3) 0.6594(3) 0.0500(11) Uani 0.664(8) 1 d . U P A 1
H4A_1 H -0.047858 0.650274 0.627501 0.060 Uiso 0.664(8) 1 calc R U P A 1
H4B_1 H 0.096619 0.642490 0.636676 0.060 Uiso 0.664(8) 1 calc R U P A 1
C5_1 C 0.0139(12) 0.7401(9) 0.6704(10) 0.0485(16) Uani 0.664(8) 1 d . U P A 1
H5A_1 H 0.069749 0.773682 0.629274 0.058 Uiso 0.664(8) 1 calc R U P A 1
H5B_1 H -0.070582 0.761915 0.672566 0.058 Uiso 0.664(8) 1 calc R U P A 1
O1_111 O 0.041(2) 0.7294(18) 0.7455(17) 0.0410(18) Uani 0.336(8) 1 d . U P A 2
C2_111 C 0.057(3) 0.6457(14) 0.7763(15) 0.047(2) Uani 0.336(8) 1 d . U P A 2
H2A_111 H 0.142261 0.635321 0.786891 0.057 Uiso 0.336(8) 1 calc R U P A 2
H2B_111 H -0.001817 0.627996 0.823224 0.057 Uiso 0.336(8) 1 calc R U P A 2
C3_111 C 0.0319(11) 0.6066(6) 0.7205(6) 0.0507(17) Uani 0.336(8) 1 d . U P A 2
H3A_111 H -0.008213 0.555714 0.744210 0.061 Uiso 0.336(8) 1 calc R U P A 2
H3B_111 H 0.110013 0.597904 0.688435 0.061 Uiso 0.336(8) 1 calc R U P A 2
C4_111 C -0.0515(11) 0.6569(5) 0.6755(5) 0.0493(16) Uani 0.336(8) 1 d . U P A 2
H4A_111 H -0.044611 0.646692 0.624763 0.059 Uiso 0.336(8) 1 calc R U P A 2
H4B_111 H -0.138972 0.650319 0.700109 0.059 Uiso 0.336(8) 1 calc R U P A 2
C5_111 C -0.003(2) 0.7346(18) 0.673(2) 0.046(2) Uani 0.336(8) 1 d . U P A 2
H5A_111 H -0.069265 0.773829 0.666703 0.056 Uiso 0.336(8) 1 calc R U P A 2
H5B_111 H 0.065933 0.749407 0.631281 0.056 Uiso 0.336(8) 1 calc R U P A 2
O1_2 O 0.0657(3) 0.80869(17) 0.8755(2) 0.0428(7) Uani 0.855(5) 1 d . U P A 1
C2_2 C -0.0578(4) 0.7802(2) 0.9087(2) 0.0524(9) Uani 0.855(5) 1 d . U P A 1
H2A_2 H -0.092422 0.751601 0.876283 0.063 Uiso 0.855(5) 1 calc R U P A 1
H2B_2 H -0.113677 0.823565 0.916605 0.063 Uiso 0.855(5) 1 calc R U P A 1
C3_2 C -0.0430(4) 0.7271(3) 0.9820(2) 0.0631(10) Uani 0.855(5) 1 d . U P A 1
H3A_2 H -0.042991 0.672211 0.978218 0.076 Uiso 0.855(5) 1 calc R U P A 1
H3B_2 H -0.110753 0.734688 1.021873 0.076 Uiso 0.855(5) 1 calc R U P A 1
C4_2 C 0.0837(4) 0.7505(3) 0.9982(2) 0.0527(9) Uani 0.855(5) 1 d . U P A 1
H4A_2 H 0.075189 0.764098 1.047620 0.063 Uiso 0.855(5) 1 calc R U P A 1
H4B_2 H 0.144429 0.708091 0.996716 0.063 Uiso 0.855(5) 1 calc R U P A 1
C5_2 C 0.1214(3) 0.81958(19) 0.93633(16) 0.0463(7) Uani 0.855(5) 1 d . U P A 1
H5A_2 H 0.091566 0.867921 0.951455 0.056 Uiso 0.855(5) 1 calc R U P A 1
H5B_2 H 0.212715 0.822645 0.922706 0.056 Uiso 0.855(5) 1 calc R U P A 1
O1_21 O 0.082(2) 0.7873(14) 0.8738(16) 0.051(2) Uani 0.145(5) 1 d . U P A 2
C2_21 C -0.048(3) 0.8088(16) 0.9020(17) 0.052(2) Uani 0.145(5) 1 d . U P A 2
H2A_21 H -0.052540 0.864088 0.904709 0.062 Uiso 0.145(5) 1 calc R U P A 2
H2B_21 H -0.106601 0.799096 0.869410 0.062 Uiso 0.145(5) 1 calc R U P A 2
C3_21 C -0.075(2) 0.7598(16) 0.9744(14) 0.056(2) Uani 0.145(5) 1 d . U P A 2
H3A_21 H -0.119950 0.712539 0.972364 0.067 Uiso 0.145(5) 1 calc R U P A 2
H3B_21 H -0.127464 0.787136 1.008920 0.067 Uiso 0.145(5) 1 calc R U P A 2
C4_21 C 0.044(3) 0.7394(19) 0.9995(18) 0.055(2) Uani 0.145(5) 1 d . U P A 2
H4A_21 H 0.066166 0.777020 1.027732 0.065 Uiso 0.145(5) 1 calc R U P A 2
H4B_21 H 0.038986 0.687088 1.032791 0.065 Uiso 0.145(5) 1 calc R U P A 2
C5_21 C 0.1350(18) 0.7409(12) 0.9358(10) 0.054(2) Uani 0.145(5) 1 d . U P A 2
H5A_21 H 0.152618 0.687834 0.928226 0.064 Uiso 0.145(5) 1 calc R U P A 2
H5B_21 H 0.212984 0.764837 0.941126 0.064 Uiso 0.145(5) 1 calc R U P A 2
O1_3 O 0.520(3) 0.7248(13) 0.1248(17) 0.049(2) Uani 0.159(5) 1 d . U P B 1
C2_3 C 0.407(3) 0.7054(17) 0.096(2) 0.051(2) Uani 0.159(5) 1 d . U P B 1
H2A_3 H 0.413597 0.653700 0.083466 0.076 Uiso 0.159(5) 1 calc R U P B 1
H2B_3 H 0.330731 0.706602 0.132562 0.076 Uiso 0.159(5) 1 calc R U P B 1
C3_3 C 0.406(2) 0.7654(16) 0.0304(16) 0.052(2) Uani 0.159(5) 1 d . U P B 1
H3A_3 H 0.352787 0.808906 0.041498 0.063 Uiso 0.159(5) 1 calc R U P B 1
H3B_3 H 0.375821 0.745595 -0.009459 0.063 Uiso 0.159(5) 1 calc R U P B 1
C4_3 C 0.550(2) 0.7925(15) 0.0062(15) 0.054(2) Uani 0.159(5) 1 d . U P B 1
H4A_3 H 0.591987 0.765910 -0.032391 0.065 Uiso 0.159(5) 1 calc R U P B 1
H4B_3 H 0.556535 0.849187 -0.014067 0.065 Uiso 0.159(5) 1 calc R U P B 1
C5_3 C 0.6005(16) 0.7732(11) 0.0668(9) 0.053(2) Uani 0.159(5) 1 d . U P B 1
H5A_3 H 0.619760 0.820661 0.082984 0.064 Uiso 0.159(5) 1 calc R U P B 1
H5B_3 H 0.679156 0.745781 0.056288 0.064 Uiso 0.159(5) 1 calc R U P B 1
O1_31 O 0.5091(4) 0.70454(19) 0.1245(3) 0.0433(7) Uani 0.841(5) 1 d . U P B 2
C2_31 C 0.3961(5) 0.7275(2) 0.0947(3) 0.0497(10) Uani 0.841(5) 1 d . U P B 2
H2A_31 H 0.338981 0.752371 0.129236 0.060 Uiso 0.841(5) 1 calc R U P B 2
H2B_31 H 0.353817 0.682075 0.086536 0.060 Uiso 0.841(5) 1 calc R U P B 2
C3_31 C 0.4369(4) 0.7850(3) 0.0206(3) 0.0560(10) Uani 0.841(5) 1 d . U P B 2
H3A_31 H 0.424529 0.839162 0.026261 0.067 Uiso 0.841(5) 1 calc R U P B 2
H3B_31 H 0.390583 0.776283 -0.018498 0.067 Uiso 0.841(5) 1 calc R U P B 2
C4_31 C 0.5755(4) 0.7675(2) 0.0018(2) 0.0527(9) Uani 0.841(5) 1 d . U P B 2
H4A_31 H 0.594549 0.755214 -0.048243 0.063 Uiso 0.841(5) 1 calc R U P B 2
H4B_31 H 0.627491 0.812013 0.002911 0.063 Uiso 0.841(5) 1 calc R U P B 2
C5_31 C 0.5963(3) 0.6987(2) 0.06159(17) 0.0498(8) Uani 0.841(5) 1 d . U P B 2
H5A_31 H 0.583493 0.650002 0.045804 0.060 Uiso 0.841(5) 1 calc R U P B 2
H5B_31 H 0.681751 0.699369 0.072970 0.060 Uiso 0.841(5) 1 calc R U P B 2
O1_4 O 0.1013(19) 0.9168(17) 0.7243(18) 0.0472(19) Uani 0.411(7) 1 d . U P A 1
C2_4 C 0.076(2) 0.9743(15) 0.7685(12) 0.0531(19) Uani 0.411(7) 1 d . U P A 1
H2A_4 H 0.153395 0.995420 0.777540 0.064 Uiso 0.411(7) 1 calc R U P A 1
H2B_4 H 0.024098 0.952267 0.817102 0.064 Uiso 0.411(7) 1 calc R U P A 1
C3_4 C 0.0049(9) 1.0372(5) 0.7200(5) 0.0569(16) Uani 0.411(7) 1 d . U P A 1
H3A_4 H -0.085697 1.027998 0.731931 0.068 Uiso 0.411(7) 1 calc R U P A 1
H3B_4 H 0.023708 1.089696 0.726094 0.068 Uiso 0.411(7) 1 calc R U P A 1
C4_4 C 0.0568(9) 1.0265(4) 0.6410(4) 0.0558(16) Uani 0.411(7) 1 d . U P A 1
H4A_4 H -0.000158 1.047946 0.605171 0.067 Uiso 0.411(7) 1 calc R U P A 1
H4B_4 H 0.139128 1.051714 0.622876 0.067 Uiso 0.411(7) 1 calc R U P A 1
C5_4 C 0.0658(14) 0.9410(13) 0.6519(12) 0.0520(19) Uani 0.411(7) 1 d . U P A 1
H5A_4 H -0.014838 0.917775 0.650349 0.062 Uiso 0.411(7) 1 calc R U P A 1
H5B_4 H 0.129134 0.926419 0.613151 0.062 Uiso 0.411(7) 1 calc R U P A 1
O1_41 O 0.0836(13) 0.9131(12) 0.7266(13) 0.0508(17) Uani 0.589(7) 1 d . U P A 2
C2_41 C 0.0863(17) 0.9804(10) 0.7590(8) 0.0524(16) Uani 0.589(7) 1 d . U P A 2
H2A_41 H 0.166785 0.983844 0.776246 0.063 Uiso 0.589(7) 1 calc R U P A 2
H2B_41 H 0.019400 0.976504 0.802396 0.063 Uiso 0.589(7) 1 calc R U P A 2
C3_41 C 0.0683(6) 1.0498(3) 0.7002(3) 0.0567(12) Uani 0.589(7) 1 d . U P A 2
H3A_41 H 0.148058 1.068853 0.668774 0.068 Uiso 0.589(7) 1 calc R U P A 2
H3B_41 H 0.028479 1.092212 0.722082 0.068 Uiso 0.589(7) 1 calc R U P A 2
C4_41 C -0.0155(6) 1.0193(3) 0.6560(3) 0.0564(12) Uani 0.589(7) 1 d . U P A 2
H4A_41 H -0.009970 1.051280 0.604582 0.068 Uiso 0.589(7) 1 calc R U P A 2
H4B_41 H -0.102897 1.016300 0.680864 0.068 Uiso 0.589(7) 1 calc R U P A 2
C5_41 C 0.0394(9) 0.9380(9) 0.6565(9) 0.0520(16) Uani 0.589(7) 1 d . U P A 2
H5A_41 H -0.024876 0.901768 0.651905 0.062 Uiso 0.589(7) 1 calc R U P A 2
H5B_41 H 0.108231 0.940367 0.614486 0.062 Uiso 0.589(7) 1 calc R U P A 2
O1_5 O 0.4025(5) 0.7627(5) 0.2667(5) 0.0455(10) Uani 0.695(7) 1 d . U P B 1
C2_5 C 0.4201(10) 0.8447(7) 0.2368(5) 0.0488(14) Uani 0.695(7) 1 d . U P B 1
H2A_5 H 0.379594 0.861355 0.191865 0.059 Uiso 0.695(7) 1 calc R U P B 1
H2B_5 H 0.509475 0.857681 0.222837 0.059 Uiso 0.695(7) 1 calc R U P B 1
C3_5 C 0.3622(5) 0.8843(3) 0.2973(3) 0.0523(10) Uani 0.695(7) 1 d . U P B 1
H3A_5 H 0.330113 0.935941 0.276061 0.063 Uiso 0.695(7) 1 calc R U P B 1
H3B_5 H 0.422028 0.890047 0.330550 0.063 Uiso 0.695(7) 1 calc R U P B 1
C4_5 C 0.2578(4) 0.8290(2) 0.3384(2) 0.0499(10) Uani 0.695(7) 1 d . U P B 1
H4A_5 H 0.233241 0.835042 0.390430 0.060 Uiso 0.695(7) 1 calc R U P B 1
H4B_5 H 0.184399 0.836940 0.312519 0.060 Uiso 0.695(7) 1 calc R U P B 1
C5_5 C 0.3155(5) 0.7508(5) 0.3363(5) 0.0468(11) Uani 0.695(7) 1 d . U P B 1
H5A_5 H 0.359134 0.732373 0.379725 0.056 Uiso 0.695(7) 1 calc R U P B 1
H5B_5 H 0.251276 0.712027 0.337122 0.056 Uiso 0.695(7) 1 calc R U P B 1
O1_51 O 0.4305(13) 0.7611(13) 0.2638(13) 0.0508(19) Uani 0.305(7) 1 d . U P B 2
C2_51 C 0.431(3) 0.8417(17) 0.2238(13) 0.050(2) Uani 0.305(7) 1 d . U P B 2
H2A_51 H 0.407194 0.845457 0.173903 0.060 Uiso 0.305(7) 1 calc R U P B 2
H2B_51 H 0.515073 0.864509 0.216925 0.060 Uiso 0.305(7) 1 calc R U P B 2
C3_51 C 0.3378(11) 0.8849(7) 0.2705(7) 0.0509(18) Uani 0.305(7) 1 d . U P B 2
H3A_51 H 0.255463 0.888110 0.254254 0.061 Uiso 0.305(7) 1 calc R U P B 2
H3B_51 H 0.367599 0.937661 0.268959 0.061 Uiso 0.305(7) 1 calc R U P B 2
C4_51 C 0.3355(10) 0.8310(5) 0.3484(5) 0.0521(17) Uani 0.305(7) 1 d . U P B 2
H4A_51 H 0.404418 0.843594 0.372530 0.063 Uiso 0.305(7) 1 calc R U P B 2
H4B_51 H 0.256013 0.835409 0.381075 0.063 Uiso 0.305(7) 1 calc R U P B 2
C5_51 C 0.3497(14) 0.7527(12) 0.3331(12) 0.050(2) Uani 0.305(7) 1 d . U P B 2
H5A_51 H 0.385737 0.717202 0.373390 0.060 Uiso 0.305(7) 1 calc R U P B 2
H5B_51 H 0.268354 0.731557 0.329720 0.060 Uiso 0.305(7) 1 calc R U P B 2
O1_6 O 0.4665(3) 0.58428(19) 0.26552(16) 0.0464(7) Uani 0.860(7) 1 d . U P B 1
C2_6 C 0.4849(5) 0.5295(2) 0.2177(3) 0.0513(10) Uani 0.860(7) 1 d . U P B 1
H2A_6 H 0.573505 0.526913 0.196562 0.062 Uiso 0.860(7) 1 calc R U P B 1
H2B_6 H 0.436163 0.544285 0.176145 0.062 Uiso 0.860(7) 1 calc R U P B 1
C3_6 C 0.4400(4) 0.45267(19) 0.2681(2) 0.0558(9) Uani 0.860(7) 1 d . U P B 1
H3A_6 H 0.412439 0.417390 0.239154 0.067 Uiso 0.860(7) 1 calc R U P B 1
H3B_6 H 0.505615 0.427062 0.295795 0.067 Uiso 0.860(7) 1 calc R U P B 1
C4_6 C 0.3362(8) 0.4753(4) 0.3186(4) 0.0642(13) Uani 0.860(7) 1 d . U P B 1
H4A_6 H 0.316237 0.434658 0.364972 0.077 Uiso 0.860(7) 1 calc R U P B 1
H4B_6 H 0.261306 0.486406 0.294295 0.077 Uiso 0.860(7) 1 calc R U P B 1
C5_6 C 0.3883(4) 0.5502(2) 0.3346(2) 0.0565(9) Uani 0.860(7) 1 d . U P B 1
H5A_6 H 0.320445 0.585702 0.346757 0.068 Uiso 0.860(7) 1 calc R U P B 1
H5B_6 H 0.436617 0.537350 0.376402 0.068 Uiso 0.860(7) 1 calc R U P B 1
O1_61 O 0.443(2) 0.5832(15) 0.2468(13) 0.051(2) Uani 0.140(7) 1 d . U P B 2
C2_61 C 0.465(4) 0.511(2) 0.219(2) 0.053(2) Uani 0.140(7) 1 d . U P B 2
H2A_61 H 0.475402 0.522287 0.164178 0.064 Uiso 0.140(7) 1 calc R U P B 2
H2B_61 H 0.540249 0.484836 0.235978 0.064 Uiso 0.140(7) 1 calc R U P B 2
C3_61 C 0.368(2) 0.4711(13) 0.2490(13) 0.059(2) Uani 0.140(7) 1 d . U P B 2
H3A_61 H 0.385441 0.415588 0.250916 0.071 Uiso 0.140(7) 1 calc R U P B 2
H3B_61 H 0.301474 0.486786 0.218176 0.071 Uiso 0.140(7) 1 calc R U P B 2
C4_61 C 0.323(5) 0.483(3) 0.331(2) 0.058(2) Uani 0.140(7) 1 d . U P B 2
H4A_61 H 0.232546 0.474481 0.347656 0.070 Uiso 0.140(7) 1 calc R U P B 2
H4B_61 H 0.369889 0.452252 0.368600 0.070 Uiso 0.140(7) 1 calc R U P B 2
C5_61 C 0.354(3) 0.5588(17) 0.3131(15) 0.054(2) Uani 0.140(7) 1 d . U P B 2
H5A_61 H 0.388105 0.571373 0.355445 0.065 Uiso 0.140(7) 1 calc R U P B 2
H5B_61 H 0.278093 0.589592 0.307155 0.065 Uiso 0.140(7) 1 calc R U P B 2
B1_7 B 0.5570(3) 0.8173(3) 0.7470(3) 0.0350(7) Uani 0.846(3) 1 d . U P A 1
N1_7 N 0.4202(3) 0.8209(2) 0.72584(19) 0.0353(6) Uani 0.846(3) 1 d . U P A 1
N2_7 N 0.32164(19) 0.78303(13) 0.77414(12) 0.0356(5) Uani 0.846(3) 1 d . U P A
1
C1_7 C 0.3416(2) 0.73063(16) 0.83230(15) 0.0372(6) Uani 0.846(3) 1 d . U P A 1
C2_7 C 0.4610(4) 0.6990(2) 0.8480(2) 0.0366(8) Uani 0.846(3) 1 d . U P A 1
C3_7 C 0.4675(4) 0.6308(2) 0.9018(3) 0.0427(9) Uani 0.846(3) 1 d . U P A 1
H3_7 H 0.393425 0.607360 0.931183 0.051 Uiso 0.846(3) 1 calc R U P A 1
C4_7 C 0.5805(6) 0.5969(3) 0.9131(3) 0.0482(8) Uani 0.846(3) 1 d . U P A 1
H4_7 H 0.584221 0.550094 0.949503 0.058 Uiso 0.846(3) 1 calc R U P A 1
C5_7 C 0.6885(4) 0.6321(3) 0.8705(2) 0.0427(9) Uani 0.846(3) 1 d . U P A 1
H5_7 H 0.766766 0.609992 0.878406 0.051 Uiso 0.846(3) 1 calc R U P A 1
C6_7 C 0.6816(4) 0.6993(3) 0.8165(2) 0.0386(8) Uani 0.846(3) 1 d . U P A 1
H6_7 H 0.756350 0.721541 0.786955 0.046 Uiso 0.846(3) 1 calc R U P A 1
C7_7 C 0.5686(5) 0.7365(2) 0.8032(3) 0.0361(7) Uani 0.846(3) 1 d . U P A 1
B1_71 B 0.5590(10) 0.8267(14) 0.7521(12) 0.0370(18) Uani 0.154(3) 1 d G U P A 2
N1_71 N 0.4238(11) 0.8308(11) 0.7299(8) 0.036(2) Uani 0.154(3) 1 d G U P A 2
N2_71 N 0.3307(9) 0.8521(6) 0.7785(6) 0.038(2) Uani 0.154(3) 1 d G U P A 2
C1_71 C 0.3610(8) 0.8806(6) 0.8324(5) 0.043(2) Uani 0.154(3) 1 d G U P A 2
C2_71 C 0.4683(9) 0.9168(6) 0.8347(5) 0.0443(19) Uani 0.154(3) 1 d G U P A 2
C3_71 C 0.4638(14) 0.9665(8) 0.8771(9) 0.046(2) Uani 0.154(3) 1 d G U P A 2
H3_71 H 0.391014 0.994081 0.890371 0.055 Uiso 0.154(3) 1 calc R U P A 2
C4_71 C 0.5593(15) 0.9740(10) 0.8977(9) 0.048(2) Uani 0.154(3) 1 d G U P A 2
H4_71 H 0.553643 1.000420 0.937255 0.057 Uiso 0.154(3) 1 calc R U P A 2
C5_71 C 0.6701(13) 0.9519(12) 0.8750(10) 0.045(2) Uani 0.154(3) 1 d G U P A 2
H5_71 H 0.742289 0.969210 0.889326 0.054 Uiso 0.154(3) 1 calc R U P A 2
C6_71 C 0.6741(9) 0.8974(13) 0.8245(12) 0.042(2) Uani 0.154(3) 1 d G U P A 2
H6_71 H 0.748059 0.871883 0.809260 0.051 Uiso 0.154(3) 1 calc R U P A 2
C7_71 C 0.5592(8) 0.8855(10) 0.8003(8) 0.0394(18) Uani 0.154(3) 1 d G U P A 2
C1_13 C 0.5748(3) 0.8814(2) 0.7976(2) 0.0387(6) Uani 0.846(3) 1 d . U P A 1
C2_13 C 0.6903(3) 0.9008(3) 0.8114(2) 0.0418(8) Uani 0.846(3) 1 d . U P A 1
H2_13 H 0.762260 0.880992 0.786156 0.050 Uiso 0.846(3) 1 calc R U P A 1
C3_13 C 0.7049(3) 0.9474(2) 0.8600(2) 0.0454(8) Uani 0.846(3) 1 d . U P A 1
H3_13 H 0.785823 0.958033 0.868066 0.054 Uiso 0.846(3) 1 calc R U P A 1
C4_13 C 0.6013(3) 0.9792(2) 0.8978(2) 0.0468(8) Uani 0.846(3) 1 d . U P A 1
H4_13 H 0.611029 1.011770 0.930897 0.056 Uiso 0.846(3) 1 calc R U P A 1
C5_13 C 0.4841(3) 0.9616(2) 0.8852(2) 0.0485(8) Uani 0.846(3) 1 d . U P A 1
H5_13 H 0.412739 0.981607 0.910710 0.058 Uiso 0.846(3) 1 calc R U P A 1
C6_13 C 0.4702(3) 0.9148(2) 0.8356(2) 0.0470(7) Uani 0.846(3) 1 d . U P A 1
H6_13 H 0.389394 0.904992 0.826804 0.056 Uiso 0.846(3) 1 calc R U P A 1
C1_131 C 0.564(2) 0.7262(12) 0.8091(13) 0.0372(19) Uani 0.154(3) 1 d G U P A 2
C2_131 C 0.677(2) 0.7034(15) 0.8328(12) 0.039(2) Uani 0.154(3) 1 d G U P A 2
H2_131 H 0.749731 0.733273 0.811026 0.047 Uiso 0.154(3) 1 calc R U P A 2
C3_131 C 0.683(2) 0.6368(16) 0.8884(13) 0.044(2) Uani 0.154(3) 1 d G U P A 2
H3_131 H 0.759705 0.621242 0.904597 0.052 Uiso 0.154(3) 1 calc R U P A 2
C4_131 C 0.576(3) 0.5931(14) 0.9203(14) 0.046(2) Uani 0.154(3) 1 d G U P A 2
H4_131 H 0.580335 0.547575 0.958287 0.055 Uiso 0.154(3) 1 calc R U P A 2
C5_131 C 0.464(2) 0.6158(13) 0.8966(15) 0.044(2) Uani 0.154(3) 1 d G U P A 2
H5_131 H 0.390987 0.585939 0.918405 0.052 Uiso 0.154(3) 1 calc R U P A 2
C6_131 C 0.458(2) 0.6824(13) 0.8410(15) 0.039(2) Uani 0.154(3) 1 d G U P A 2
H6_131 H 0.381010 0.697970 0.824834 0.046 Uiso 0.154(3) 1 calc R U P A 2
B1_8 B 0.9258(8) 0.6820(4) 0.2552(4) 0.0354(11) Uani 0.796(3) 1 d . U P B 1
N1_8 N 0.7784(9) 0.6817(5) 0.2774(5) 0.0353(11) Uani 0.796(3) 1 d . U P B 1
N2_8 N 0.7039(2) 0.72298(14) 0.22924(13) 0.0379(6) Uani 0.796(3) 1 d . U P B 1
C1_8 C 0.7534(3) 0.77716(17) 0.17297(16) 0.0395(7) Uani 0.796(3) 1 d . U P B 1
C2_8 C 0.8805(5) 0.8060(3) 0.1604(3) 0.0386(9) Uani 0.796(3) 1 d . U P B 1
C3_8 C 0.9123(6) 0.8764(3) 0.1106(4) 0.0440(10) Uani 0.796(3) 1 d . U P B 1
H3_8 H 0.852637 0.903179 0.082525 0.053 Uiso 0.796(3) 1 calc R U P B 1
C4_8 C 1.0294(8) 0.9077(4) 0.1016(5) 0.0497(9) Uani 0.796(3) 1 d . U P B 1
H4_8 H 1.050848 0.955567 0.067196 0.060 Uiso 0.796(3) 1 calc R U P B 1
C5_8 C 1.1156(6) 0.8683(5) 0.1433(4) 0.0461(11) Uani 0.796(3) 1 d . U P B 1
H5_8 H 1.196804 0.889048 0.137362 0.055 Uiso 0.796(3) 1 calc R U P B 1
C6_8 C 1.0834(6) 0.7990(5) 0.1935(4) 0.0401(10) Uani 0.796(3) 1 d . U P B 1
H6_8 H 1.143363 0.773896 0.222336 0.048 Uiso 0.796(3) 1 calc R U P B 1
C7_8 C 0.9658(6) 0.7638(3) 0.2040(3) 0.0356(8) Uani 0.796(3) 1 d . U P B 1
B1_81 B 0.930(4) 0.6717(19) 0.2464(19) 0.0370(18) Uani 0.204(3) 1 d . U P B 2
N1_81 N 0.786(4) 0.673(2) 0.269(2) 0.038(2) Uani 0.204(3) 1 d . U P B 2
N2_81 N 0.7198(9) 0.6551(6) 0.2227(5) 0.0393(17) Uani 0.204(3) 1 d . U P B 2
C1_81 C 0.7757(11) 0.6290(7) 0.1676(7) 0.045(2) Uani 0.204(3) 1 d . U P B 2
C2_81 C 0.864(3) 0.583(2) 0.170(2) 0.0443(19) Uani 0.204(3) 1 d . U P B 2
C3_81 C 0.894(2) 0.5398(18) 0.1209(15) 0.047(2) Uani 0.204(3) 1 d . U P B 2
H3_81 H 0.828439 0.517343 0.104378 0.056 Uiso 0.204(3) 1 calc R U P B 2
C4_81 C 1.013(2) 0.5251(19) 0.0918(18) 0.049(2) Uani 0.204(3) 1 d . U P B 2
H4_81 H 1.027346 0.494284 0.055507 0.059 Uiso 0.204(3) 1 calc R U P B 2
C5_81 C 1.107(2) 0.5536(17) 0.1140(14) 0.047(2) Uani 0.204(3) 1 d . U P B 2
H5_81 H 1.189090 0.540722 0.096330 0.057 Uiso 0.204(3) 1 calc R U P B 2
C6_81 C 1.083(4) 0.605(3) 0.1661(18) 0.043(2) Uani 0.204(3) 1 d . U P B 2
H6_81 H 1.147652 0.629274 0.181934 0.051 Uiso 0.204(3) 1 calc R U P B 2
C7_81 C 0.951(3) 0.617(2) 0.192(2) 0.0411(18) Uani 0.204(3) 1 d . U P B 2
C1_14 C 0.9690(6) 0.6220(5) 0.1991(4) 0.0406(12) Uani 0.796(3) 1 d . U P B 1
C2_14 C 1.0932(9) 0.6037(7) 0.1784(4) 0.0471(13) Uani 0.796(3) 1 d . U P B 1
H2_14 H 1.154142 0.622423 0.201437 0.056 Uiso 0.796(3) 1 calc R U P B 1
C3_14 C 1.1318(5) 0.5601(4) 0.1265(3) 0.0508(13) Uani 0.796(3) 1 d . U P B 1
H3_14 H 1.217603 0.550450 0.114091 0.061 Uiso 0.796(3) 1 calc R U P B 1
C4_14 C 1.0463(4) 0.5298(4) 0.0917(4) 0.0517(12) Uani 0.796(3) 1 d . U P B 1
H4_14 H 1.073091 0.498708 0.056751 0.062 Uiso 0.796(3) 1 calc R U P B 1
C5_14 C 0.9223(5) 0.5459(5) 0.1089(3) 0.0548(12) Uani 0.796(3) 1 d . U P B 1
H5_14 H 0.862728 0.526484 0.085393 0.066 Uiso 0.796(3) 1 calc R U P B 1
C6_14 C 0.8848(6) 0.5912(5) 0.1616(5) 0.0497(12) Uani 0.796(3) 1 d . U P B 1
H6_14 H 0.799099 0.601826 0.172702 0.060 Uiso 0.796(3) 1 calc R U P B 1
C1_141 C 0.962(3) 0.7754(13) 0.1987(14) 0.0381(19) Uani 0.204(3) 1 d G U P B 2
C2_141 C 0.874(2) 0.8216(11) 0.1647(14) 0.040(2) Uani 0.204(3) 1 d G U P B 2
H2_141 H 0.789098 0.805507 0.175624 0.048 Uiso 0.204(3) 1 calc R U P B 2
C3_141 C 0.908(3) 0.8912(11) 0.1145(15) 0.044(2) Uani 0.204(3) 1 d G U P B 2
H3_141 H 0.847471 0.922798 0.091253 0.053 Uiso 0.204(3) 1 calc R U P B 2
C4_141 C 1.032(3) 0.9147(15) 0.0985(17) 0.046(2) Uani 0.204(3) 1 d G U P B 2
H4_141 H 1.055460 0.962354 0.064223 0.055 Uiso 0.204(3) 1 calc R U P B 2
C5_141 C 1.121(2) 0.869(2) 0.1325(18) 0.045(2) Uani 0.204(3) 1 d G U P B 2
H5_141 H 1.205077 0.884620 0.121564 0.054 Uiso 0.204(3) 1 calc R U P B 2
C6_141 C 1.086(2) 0.7989(19) 0.1827(16) 0.041(2) Uani 0.204(3) 1 d G U P B 2
H6_141 H 1.146705 0.767329 0.205935 0.049 Uiso 0.204(3) 1 calc R U P B 2
C1_9 C 0.6563(2) 0.82807(14) 0.67064(13) 0.0398(5) Uani 1 1 d . . . . .
C2_9 C 0.6792(2) 0.76603(17) 0.63556(15) 0.0488(6) Uani 1 1 d . . . . .
H2_9 H 0.639130 0.717853 0.658997 0.059 Uiso 1 1 calc R U . . .
C3_9 C 0.7575(2) 0.77107(18) 0.56831(15) 0.0540(7) Uani 1 1 d . . . . .
H3_9 H 0.769908 0.727130 0.546609 0.065 Uiso 1 1 calc R U . . .
C4_9 C 0.8169(2) 0.83980(18) 0.53322(15) 0.0537(7) Uani 1 1 d . . . . .
H4_9 H 0.870188 0.843895 0.486877 0.064 Uiso 1 1 calc R U . . .
C5_9 C 0.7987(2) 0.90278(17) 0.56559(15) 0.0532(7) Uani 1 1 d . . . . .
H5_9 H 0.840014 0.950487 0.541821 0.064 Uiso 1 1 calc R U . . .
C6_9 C 0.7191(2) 0.89643(15) 0.63372(14) 0.0468(6) Uani 1 1 d . . . . .
H6_9 H 0.707785 0.940422 0.655396 0.056 Uiso 1 1 calc R U . . .
C1_10 C 0.3899(2) 0.84867(14) 0.65250(13) 0.0382(5) Uani 1 1 d . . . . .
C2_10 C 0.3951(2) 0.92769(15) 0.61808(14) 0.0431(5) Uani 1 1 d . . . . .
C3_10 C 0.3652(2) 0.95123(16) 0.54615(15) 0.0512(6) Uani 1 1 d . . . . .
H3_10 H 0.369549 1.004725 0.522354 0.061 Uiso 1 1 calc R U . . .
C4_10 C 0.3295(3) 0.89856(17) 0.50924(15) 0.0530(7) Uani 1 1 d . . . . .
H4_10 H 0.308073 0.915679 0.460684 0.064 Uiso 1 1 calc R U . . .
C5_10 C 0.3250(2) 0.82127(17) 0.54256(15) 0.0500(6) Uani 1 1 d . . . . .
H5_10 H 0.300501 0.785050 0.516634 0.060 Uiso 1 1 calc R U . . .
C6_10 C 0.3559(2) 0.79448(15) 0.61443(14) 0.0435(5) Uani 1 1 d . . . . .
C7_10 C 0.4273(2) 0.98850(15) 0.65621(15) 0.0494(6) Uani 1 1 d . . . . .
H7A_10 H 0.438729 1.038429 0.620163 0.074 Uiso 1 1 calc R U . . .
H7B_10 H 0.504173 0.974424 0.676705 0.074 Uiso 1 1 calc R U . . .
H7C_10 H 0.360133 0.992603 0.696829 0.074 Uiso 1 1 calc R U . . .
C8_10 C 0.3561(3) 0.70914(15) 0.64722(16) 0.0513(6) Uani 1 1 d . . . . .
H8A_10 H 0.362334 0.680812 0.607126 0.077 Uiso 1 1 calc R U . . .
H8B_10 H 0.279156 0.694296 0.682085 0.077 Uiso 1 1 calc R U . . .
H8C_10 H 0.427097 0.696457 0.673928 0.077 Uiso 1 1 calc R U . . .
C1_11 C 0.7117(9) 0.6554(3) 0.3503(6) 0.0361(11) Uani 0.796(3) 1 d . U P B 1
C2_11 C 0.6988(6) 0.5763(2) 0.3864(4) 0.0395(10) Uani 0.796(3) 1 d . U P B 1
C3_11 C 0.6351(4) 0.5560(2) 0.4583(2) 0.0451(8) Uani 0.796(3) 1 d . U P B 1
H3_11 H 0.630568 0.502886 0.483471 0.054 Uiso 0.796(3) 1 calc R U P B 1
C4_11 C 0.5773(4) 0.6109(3) 0.4950(2) 0.0479(9) Uani 0.796(3) 1 d . U P B 1
H4_11 H 0.530913 0.594948 0.543614 0.058 Uiso 0.796(3) 1 calc R U P B 1
C5_11 C 0.5877(3) 0.6885(3) 0.4606(2) 0.0432(8) Uani 0.796(3) 1 d . U P B 1
H5_11 H 0.547995 0.726145 0.485372 0.052 Uiso 0.796(3) 1 calc R U P B 1
C6_11 C 0.6570(4) 0.7120(2) 0.3887(2) 0.0399(9) Uani 0.796(3) 1 d . U P B 1
C7_11 C 0.7510(4) 0.5134(2) 0.3470(2) 0.0436(10) Uani 0.796(3) 1 d . U P B 1
H7A_11 H 0.840277 0.521915 0.330718 0.065 Uiso 0.796(3) 1 calc R U P B 1
H7B_11 H 0.710119 0.515094 0.303365 0.065 Uiso 0.796(3) 1 calc R U P B 1
H7C_11 H 0.736341 0.462654 0.381352 0.065 Uiso 0.796(3) 1 calc R U P B 1
C8_11 C 0.6757(4) 0.7975(2) 0.3561(2) 0.0451(9) Uani 0.796(3) 1 d . U P B 1
H8A_11 H 0.667076 0.825423 0.396573 0.068 Uiso 0.796(3) 1 calc R U P B 1
H8B_11 H 0.613443 0.815915 0.323765 0.068 Uiso 0.796(3) 1 calc R U P B 1
H8C_11 H 0.758772 0.806743 0.326737 0.068 Uiso 0.796(3) 1 calc R U P B 1
C1_119 C 0.710(4) 0.6710(17) 0.348(2) 0.039(2) Uani 0.204(3) 1 d . U P B 2
C2_119 C 0.690(3) 0.5961(15) 0.3842(19) 0.042(2) Uani 0.204(3) 1 d . U P B 2
C3_119 C 0.6098(16) 0.5842(11) 0.4576(11) 0.0454(19) Uani 0.204(3) 1 d . U P B
2
H3_119 H 0.582987 0.533849 0.484737 0.054 Uiso 0.204(3) 1 calc R U P B 2
C4_119 C 0.5760(15) 0.6476(13) 0.4846(11) 0.044(2) Uani 0.204(3) 1 d . U P B 2
H4_119 H 0.528677 0.641386 0.533083 0.053 Uiso 0.204(3) 1 calc R U P B 2
C5_119 C 0.6079(15) 0.7200(10) 0.4443(10) 0.045(2) Uani 0.204(3) 1 d . U P B 2
H5_119 H 0.580650 0.763002 0.465266 0.054 Uiso 0.204(3) 1 calc R U P B 2
C6_119 C 0.6786(17) 0.7340(12) 0.3738(11) 0.041(2) Uani 0.204(3) 1 d . U P B 2
C7_119 C 0.7259(18) 0.5295(12) 0.3571(12) 0.044(4) Uiso 0.204(3) 1 d . U P B 2
H7A_119 H 0.786771 0.543872 0.311521 0.065 Uiso 0.204(3) 1 calc R U P B 2
H7B_119 H 0.653090 0.505885 0.345993 0.065 Uiso 0.204(3) 1 calc R U P B 2
H7C_119 H 0.762937 0.492349 0.395011 0.065 Uiso 0.204(3) 1 calc R U P B 2
C8_119 C 0.7175(17) 0.8144(10) 0.3320(11) 0.051(3) Uani 0.204(3) 1 d . U P B 2
H8A_119 H 0.800010 0.812957 0.302692 0.077 Uiso 0.204(3) 1 calc R U P B 2
H8B_119 H 0.719920 0.847530 0.367562 0.077 Uiso 0.204(3) 1 calc R U P B 2
H8C_119 H 0.658016 0.835267 0.298468 0.077 Uiso 0.204(3) 1 calc R U P B 2
C1_12 C 0.9879(2) 0.65921(15) 0.33050(13) 0.0424(5) Uani 1 1 d . . . . .
C2_12 C 1.0383(2) 0.58703(16) 0.35749(15) 0.0494(6) Uani 1 1 d . . . . .
H2_12 H 1.041481 0.548835 0.328546 0.059 Uiso 1 1 calc R U . . .
C3_12 C 1.0838(3) 0.56875(18) 0.42464(16) 0.0561(7) Uani 1 1 d . . . . .
H3_12 H 1.116791 0.518778 0.441088 0.067 Uiso 1 1 calc R U . . .
C4_12 C 1.0810(2) 0.6231(2) 0.46745(15) 0.0597(8) Uani 1 1 d . . . . .
H4_12 H 1.112615 0.610989 0.513414 0.072 Uiso 1 1 calc R U . . .
C5_12 C 1.0324(3) 0.6947(2) 0.44336(15) 0.0604(8) Uani 1 1 d . . . . .
H5_12 H 1.030266 0.732660 0.472524 0.072 Uiso 1 1 calc R U . . .
C6_12 C 0.9860(2) 0.71186(18) 0.37581(15) 0.0527(7) Uani 1 1 d . . . . .
H6_12 H 0.951739 0.761650 0.360257 0.063 Uiso 1 1 calc R U . . .
Li1_15 Li 0.5256(4) 0.6885(3) 0.2304(2) 0.0459(10) Uani 1 1 d . . . . .
Li1_16 Li 0.1398(4) 0.8126(2) 0.7708(2) 0.0438(9) Uani 1 1 d . . . . .


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
O1_1 C5_1 1.43(2) . ?
O1_1 C2_1 1.439(19) . ?
O1_1 Li1_16 1.916(17) . ?
C2_1 C3_1 1.535(14) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.525(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.528(17) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
O1_111 C2_111 1.48(4) . ?
O1_111 C5_111 1.48(4) . ?
O1_111 Li1_16 2.03(3) . ?
C2_111 C3_111 1.43(3) . ?
C2_111 H2A_111 0.9900 . ?
C2_111 H2B_111 0.9900 . ?
C3_111 C4_111 1.480(15) . ?
C3_111 H3A_111 0.9900 . ?
C3_111 H3B_111 0.9900 . ?
C4_111 C5_111 1.48(3) . ?
C4_111 H4A_111 0.9900 . ?
C4_111 H4B_111 0.9900 . ?
C5_111 H5A_111 0.9900 . ?
C5_111 H5B_111 0.9900 . ?
O1_2 C5_2 1.417(5) . ?
O1_2 C2_2 1.447(5) . ?
O1_2 Li1_16 1.972(6) . ?
C2_2 C3_2 1.501(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.548(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.496(5) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
O1_21 C5_21 1.45(3) . ?
O1_21 C2_21 1.50(4) . ?
O1_21 Li1_16 1.88(3) . ?
C2_21 C3_21 1.42(4) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2B_21 0.9900 . ?
C3_21 C4_21 1.46(3) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C4_21 C5_21 1.42(3) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4B_21 0.9900 . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5B_21 0.9900 . ?
O1_3 C5_3 1.42(3) . ?
O1_3 C2_3 1.50(5) . ?
O1_3 Li1_15 1.93(3) . ?
C2_3 C3_3 1.42(4) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.62(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.30(3) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
O1_31 C5_31 1.409(6) . ?
O1_31 C2_31 1.444(7) . ?
O1_31 Li1_15 1.961(6) . ?
C2_31 C3_31 1.528(6) . ?
C2_31 H2A_31 0.9900 . ?
C2_31 H2B_31 0.9900 . ?
C3_31 C4_31 1.539(6) . ?
C3_31 H3A_31 0.9900 . ?
C3_31 H3B_31 0.9900 . ?
C4_31 C5_31 1.493(5) . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4B_31 0.9900 . ?
C5_31 H5A_31 0.9900 . ?
C5_31 H5B_31 0.9900 . ?
O1_4 C5_4 1.43(3) . ?
O1_4 C2_4 1.44(5) . ?
O1_4 Li1_16 1.92(3) . ?
C2_4 C3_4 1.54(3) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.540(13) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.48(2) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
O1_41 C5_41 1.43(2) . ?
O1_41 C2_41 1.45(3) . ?
O1_41 Li1_16 1.91(2) . ?
C2_41 C3_41 1.483(15) . ?
C2_41 H2A_41 0.9900 . ?
C2_41 H2B_41 0.9900 . ?
C3_41 C4_41 1.506(9) . ?
C3_41 H3A_41 0.9900 . ?
C3_41 H3B_41 0.9900 . ?
C4_41 C5_41 1.541(16) . ?
C4_41 H4A_41 0.9900 . ?
C4_41 H4B_41 0.9900 . ?
C5_41 H5A_41 0.9900 . ?
C5_41 H5B_41 0.9900 . ?
O1_5 C2_5 1.439(14) . ?
O1_5 C5_5 1.457(9) . ?
O1_5 Li1_15 2.000(9) . ?
C2_5 C3_5 1.502(10) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.514(6) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.512(9) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
O1_51 C5_51 1.42(2) . ?
O1_51 C2_51 1.45(3) . ?
O1_51 Li1_15 1.79(2) . ?
C2_51 C3_51 1.53(3) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2B_51 0.9900 . ?
C3_51 C4_51 1.542(15) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 C5_51 1.47(2) . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4B_51 0.9900 . ?
C5_51 H5A_51 0.9900 . ?
C5_51 H5B_51 0.9900 . ?
O1_6 C5_6 1.441(5) . ?
O1_6 C2_6 1.445(6) . ?
O1_6 Li1_15 1.908(5) . ?
C2_6 C3_6 1.513(6) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.462(7) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C5_6 1.562(9) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
O1_61 C5_61 1.43(3) . ?
O1_61 C2_61 1.47(4) . ?
O1_61 Li1_15 2.03(2) . ?
C2_61 C3_61 1.28(4) . ?
C2_61 H2A_61 0.9900 . ?
C2_61 H2B_61 0.9900 . ?
C3_61 C4_61 1.59(5) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 C5_61 1.34(6) . ?
C4_61 H4A_61 0.9900 . ?
C4_61 H4B_61 0.9900 . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5B_61 0.9900 . ?
B1_7 C7_7 1.587(7) . ?
B1_7 N1_7 1.600(4) . ?
B1_7 C1_9 1.623(5) . ?
B1_7 C1_13 1.659(4) . ?
N1_7 N2_7 1.372(4) . ?
N1_7 C1_10 1.430(4) . ?
N2_7 C1_7 1.301(3) . ?
N2_7 Li1_16 2.049(5) . ?
C1_7 C2_7 1.453(5) . ?
C2_7 C3_7 1.393(4) . ?
C2_7 C7_7 1.415(4) . ?
C3_7 C4_7 1.384(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.389(5) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.384(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.414(4) . ?
C6_7 H6_7 0.9500 . ?
B1_71 C7_71 1.5173 . ?
B1_71 N1_71 1.5900 . ?
B1_71 C1_9 1.703(16) . ?
B1_71 C1_131 1.86(3) . ?
N1_71 N2_71 1.3538 . ?
N1_71 C1_10 1.505(15) . ?
N2_71 C1_71 1.3074 . ?
N2_71 Li1_16 2.253(10) . ?
C1_71 C2_71 1.3626 . ?
C2_71 C7_71 1.2774 . ?
C2_71 C3_71 1.2993 . ?
C3_71 C4_71 1.1872 . ?
C3_71 H3_71 0.9500 . ?
C4_71 C5_71 1.2973 . ?
C4_71 H4_71 0.9500 . ?
C5_71 C6_71 1.4837 . ?
C5_71 H5_71 0.9500 . ?
C6_71 C7_71 1.4340 . ?
C6_71 H6_71 0.9500 . ?
C1_13 C2_13 1.393(4) . ?
C1_13 C6_13 1.432(4) . ?
C2_13 C3_13 1.382(5) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.409(5) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.393(5) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.396(4) . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_131 C2_131 1.3900 . ?
C1_131 C6_131 1.3900 . ?
C2_131 C3_131 1.3900 . ?
C2_131 H2_131 0.9500 . ?
C3_131 C4_131 1.3900 . ?
C3_131 H3_131 0.9500 . ?
C4_131 C5_131 1.3900 . ?
C4_131 H4_131 0.9500 . ?
C5_131 C6_131 1.3900 . ?
C5_131 H5_131 0.9500 . ?
C6_131 H6_131 0.9500 . ?
B1_8 C7_8 1.575(10) . ?
B1_8 N1_8 1.598(12) . ?
B1_8 C1_12 1.616(9) . ?
B1_8 C1_14 1.659(9) . ?
N1_8 N2_8 1.379(10) . ?
N1_8 C1_11 1.417(12) . ?
N2_8 C1_8 1.307(4) . ?
N2_8 Li1_15 2.052(5) . ?
C1_8 C2_8 1.458(6) . ?
C2_8 C3_8 1.392(5) . ?
C2_8 C7_8 1.419(4) . ?
C3_8 C4_8 1.379(5) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.390(5) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.380(5) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C7_8 1.410(4) . ?
C6_8 H6_8 0.9500 . ?
B1_81 C7_81 1.53(4) . ?
B1_81 N1_81 1.56(5) . ?
B1_81 C1_12 1.74(4) . ?
B1_81 C1_141 1.87(4) . ?
N1_81 N2_81 1.31(4) . ?
N1_81 C1_119 1.56(6) . ?
N2_81 C1_81 1.278(16) . ?
N2_81 Li1_15 2.180(10) . ?
C1_81 C2_81 1.25(4) . ?
C1_81 C7_81 2.03(3) . ?
C2_81 C7_81 1.31(5) . ?
C2_81 C3_81 1.31(5) . ?
C3_81 C4_81 1.37(3) . ?
C3_81 H3_81 0.9500 . ?
C4_81 C5_81 1.32(3) . ?
C4_81 H4_81 0.9500 . ?
C5_81 C6_81 1.47(5) . ?
C5_81 H5_81 0.9500 . ?
C6_81 C7_81 1.47(5) . ?
C6_81 H6_81 0.9500 . ?
C1_14 C2_14 1.401(12) . ?
C1_14 C6_14 1.424(10) . ?
C2_14 C3_14 1.374(11) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.396(7) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.379(7) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.405(11) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_141 C2_141 1.3900 . ?
C1_141 C6_141 1.3900 . ?
C2_141 C3_141 1.3900 . ?
C2_141 H2_141 0.9500 . ?
C3_141 C4_141 1.3900 . ?
C3_141 H3_141 0.9500 . ?
C4_141 C5_141 1.3900 . ?
C4_141 H4_141 0.9500 . ?
C5_141 C6_141 1.3900 . ?
C5_141 H5_141 0.9500 . ?
C6_141 H6_141 0.9500 . ?
C1_9 C6_9 1.389(3) . ?
C1_9 C2_9 1.395(4) . ?
C2_9 C3_9 1.385(4) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.371(4) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.376(4) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.402(4) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.400(3) . ?
C1_10 C6_10 1.401(3) . ?
C2_10 C3_10 1.397(4) . ?
C2_10 C7_10 1.491(4) . ?
C3_10 C4_10 1.371(4) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.368(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.405(4) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C8_10 1.497(4) . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C1_11 C2_11 1.412(7) . ?
C1_11 C6_11 1.421(9) . ?
C2_11 C3_11 1.381(8) . ?
C2_11 C7_11 1.515(6) . ?
C3_11 C4_11 1.391(6) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.379(5) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.407(5) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C8_11 1.505(5) . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C1_119 C6_119 1.33(4) . ?
C1_119 C2_119 1.35(3) . ?
C2_119 C7_119 1.40(3) . ?
C2_119 C3_119 1.48(4) . ?
C3_119 C4_119 1.35(2) . ?
C3_119 H3_119 0.9500 . ?
C4_119 C5_119 1.36(2) . ?
C4_119 H4_119 0.9500 . ?
C5_119 C6_119 1.39(2) . ?
C5_119 H5_119 0.9500 . ?
C6_119 C8_119 1.50(2) . ?
C7_119 H7A_119 0.9800 . ?
C7_119 H7B_119 0.9800 . ?
C7_119 H7C_119 0.9800 . ?
C8_119 H8A_119 0.9800 . ?
C8_119 H8B_119 0.9800 . ?
C8_119 H8C_119 0.9800 . ?
C1_12 C6_12 1.386(4) . ?
C1_12 C2_12 1.396(4) . ?
C2_12 C3_12 1.384(4) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.375(4) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.369(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.396(4) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?

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
C5_1 O1_1 C2_1 110.5(13) . . ?
C5_1 O1_1 Li1_16 126.6(9) . . ?
C2_1 O1_1 Li1_16 122.7(12) . . ?
O1_1 C2_1 C3_1 106.5(11) . . ?
O1_1 C2_1 H2A_1 110.4 . . ?
C3_1 C2_1 H2A_1 110.4 . . ?
O1_1 C2_1 H2B_1 110.4 . . ?
C3_1 C2_1 H2B_1 110.4 . . ?
H2A_1 C2_1 H2B_1 108.6 . . ?
C4_1 C3_1 C2_1 101.6(6) . . ?
C4_1 C3_1 H3A_1 111.5 . . ?
C2_1 C3_1 H3A_1 111.5 . . ?
C4_1 C3_1 H3B_1 111.5 . . ?
C2_1 C3_1 H3B_1 111.5 . . ?
H3A_1 C3_1 H3B_1 109.3 . . ?
C3_1 C4_1 C5_1 102.6(7) . . ?
C3_1 C4_1 H4A_1 111.2 . . ?
C5_1 C4_1 H4A_1 111.2 . . ?
C3_1 C4_1 H4B_1 111.2 . . ?
C5_1 C4_1 H4B_1 111.2 . . ?
H4A_1 C4_1 H4B_1 109.2 . . ?
O1_1 C5_1 C4_1 104.6(11) . . ?
O1_1 C5_1 H5A_1 110.8 . . ?
C4_1 C5_1 H5A_1 110.8 . . ?
O1_1 C5_1 H5B_1 110.8 . . ?
C4_1 C5_1 H5B_1 110.8 . . ?
H5A_1 C5_1 H5B_1 108.9 . . ?
C2_111 O1_111 C5_111 106(3) . . ?
C2_111 O1_111 Li1_16 122(2) . . ?
C5_111 O1_111 Li1_16 125.1(17) . . ?
C3_111 C2_111 O1_111 106(2) . . ?
C3_111 C2_111 H2A_111 110.5 . . ?
O1_111 C2_111 H2A_111 110.5 . . ?
C3_111 C2_111 H2B_111 110.5 . . ?
O1_111 C2_111 H2B_111 110.5 . . ?
H2A_111 C2_111 H2B_111 108.7 . . ?
C2_111 C3_111 C4_111 107.0(12) . . ?
C2_111 C3_111 H3A_111 110.3 . . ?
C4_111 C3_111 H3A_111 110.3 . . ?
C2_111 C3_111 H3B_111 110.3 . . ?
C4_111 C3_111 H3B_111 110.3 . . ?
H3A_111 C3_111 H3B_111 108.6 . . ?
C5_111 C4_111 C3_111 101.3(15) . . ?
C5_111 C4_111 H4A_111 111.5 . . ?
C3_111 C4_111 H4A_111 111.5 . . ?
C5_111 C4_111 H4B_111 111.5 . . ?
C3_111 C4_111 H4B_111 111.5 . . ?
H4A_111 C4_111 H4B_111 109.3 . . ?
C4_111 C5_111 O1_111 106(2) . . ?
C4_111 C5_111 H5A_111 110.5 . . ?
O1_111 C5_111 H5A_111 110.5 . . ?
C4_111 C5_111 H5B_111 110.5 . . ?
O1_111 C5_111 H5B_111 110.5 . . ?
H5A_111 C5_111 H5B_111 108.7 . . ?
C5_2 O1_2 C2_2 104.6(3) . . ?
C5_2 O1_2 Li1_16 130.1(3) . . ?
C2_2 O1_2 Li1_16 124.6(3) . . ?
O1_2 C2_2 C3_2 105.3(3) . . ?
O1_2 C2_2 H2A_2 110.7 . . ?
C3_2 C2_2 H2A_2 110.7 . . ?
O1_2 C2_2 H2B_2 110.7 . . ?
C3_2 C2_2 H2B_2 110.7 . . ?
H2A_2 C2_2 H2B_2 108.8 . . ?
C2_2 C3_2 C4_2 104.5(3) . . ?
C2_2 C3_2 H3A_2 110.8 . . ?
C4_2 C3_2 H3A_2 110.8 . . ?
C2_2 C3_2 H3B_2 110.8 . . ?
C4_2 C3_2 H3B_2 110.8 . . ?
H3A_2 C3_2 H3B_2 108.9 . . ?
C5_2 C4_2 C3_2 103.0(3) . . ?
C5_2 C4_2 H4A_2 111.2 . . ?
C3_2 C4_2 H4A_2 111.2 . . ?
C5_2 C4_2 H4B_2 111.2 . . ?
C3_2 C4_2 H4B_2 111.2 . . ?
H4A_2 C4_2 H4B_2 109.1 . . ?
O1_2 C5_2 C4_2 105.6(3) . . ?
O1_2 C5_2 H5A_2 110.6 . . ?
C4_2 C5_2 H5A_2 110.6 . . ?
O1_2 C5_2 H5B_2 110.6 . . ?
C4_2 C5_2 H5B_2 110.6 . . ?
H5A_2 C5_2 H5B_2 108.7 . . ?
C5_21 O1_21 C2_21 109(2) . . ?
C5_21 O1_21 Li1_16 131.5(17) . . ?
C2_21 O1_21 Li1_16 119(2) . . ?
C3_21 C2_21 O1_21 104(2) . . ?
C3_21 C2_21 H2A_21 111.0 . . ?
O1_21 C2_21 H2A_21 111.0 . . ?
C3_21 C2_21 H2B_21 111.0 . . ?
O1_21 C2_21 H2B_21 111.0 . . ?
H2A_21 C2_21 H2B_21 109.0 . . ?
C2_21 C3_21 C4_21 106(2) . . ?
C2_21 C3_21 H3A_21 110.5 . . ?
C4_21 C3_21 H3A_21 110.5 . . ?
C2_21 C3_21 H3B_21 110.5 . . ?
C4_21 C3_21 H3B_21 110.5 . . ?
H3A_21 C3_21 H3B_21 108.7 . . ?
C5_21 C4_21 C3_21 108(2) . . ?
C5_21 C4_21 H4A_21 110.0 . . ?
C3_21 C4_21 H4A_21 110.0 . . ?
C5_21 C4_21 H4B_21 110.0 . . ?
C3_21 C4_21 H4B_21 110.0 . . ?
H4A_21 C4_21 H4B_21 108.4 . . ?
C4_21 C5_21 O1_21 105(2) . . ?
C4_21 C5_21 H5A_21 110.7 . . ?
O1_21 C5_21 H5A_21 110.7 . . ?
C4_21 C5_21 H5B_21 110.7 . . ?
O1_21 C5_21 H5B_21 110.7 . . ?
H5A_21 C5_21 H5B_21 108.8 . . ?
C5_3 O1_3 C2_3 110(3) . . ?
C5_3 O1_3 Li1_15 132.0(18) . . ?
C2_3 O1_3 Li1_15 118(2) . . ?
C3_3 C2_3 O1_3 103(3) . . ?
C3_3 C2_3 H2A_3 111.2 . . ?
O1_3 C2_3 H2A_3 111.2 . . ?
C3_3 C2_3 H2B_3 111.2 . . ?
O1_3 C2_3 H2B_3 111.2 . . ?
H2A_3 C2_3 H2B_3 109.2 . . ?
C2_3 C3_3 C4_3 104(2) . . ?
C2_3 C3_3 H3A_3 111.0 . . ?
C4_3 C3_3 H3A_3 111.0 . . ?
C2_3 C3_3 H3B_3 111.0 . . ?
C4_3 C3_3 H3B_3 111.0 . . ?
H3A_3 C3_3 H3B_3 109.0 . . ?
C5_3 C4_3 C3_3 106(2) . . ?
C5_3 C4_3 H4A_3 110.5 . . ?
C3_3 C4_3 H4A_3 110.5 . . ?
C5_3 C4_3 H4B_3 110.5 . . ?
C3_3 C4_3 H4B_3 110.5 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C4_3 C5_3 O1_3 111(2) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
O1_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
O1_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 108.1 . . ?
C5_31 O1_31 C2_31 104.4(4) . . ?
C5_31 O1_31 Li1_15 131.1(3) . . ?
C2_31 O1_31 Li1_15 124.5(4) . . ?
O1_31 C2_31 C3_31 105.2(4) . . ?
O1_31 C2_31 H2A_31 110.7 . . ?
C3_31 C2_31 H2A_31 110.7 . . ?
O1_31 C2_31 H2B_31 110.7 . . ?
C3_31 C2_31 H2B_31 110.7 . . ?
H2A_31 C2_31 H2B_31 108.8 . . ?
C2_31 C3_31 C4_31 103.3(4) . . ?
C2_31 C3_31 H3A_31 111.1 . . ?
C4_31 C3_31 H3A_31 111.1 . . ?
C2_31 C3_31 H3B_31 111.1 . . ?
C4_31 C3_31 H3B_31 111.1 . . ?
H3A_31 C3_31 H3B_31 109.1 . . ?
C5_31 C4_31 C3_31 103.9(3) . . ?
C5_31 C4_31 H4A_31 111.0 . . ?
C3_31 C4_31 H4A_31 111.0 . . ?
C5_31 C4_31 H4B_31 111.0 . . ?
C3_31 C4_31 H4B_31 111.0 . . ?
H4A_31 C4_31 H4B_31 109.0 . . ?
O1_31 C5_31 C4_31 105.8(3) . . ?
O1_31 C5_31 H5A_31 110.6 . . ?
C4_31 C5_31 H5A_31 110.6 . . ?
O1_31 C5_31 H5B_31 110.6 . . ?
C4_31 C5_31 H5B_31 110.6 . . ?
H5A_31 C5_31 H5B_31 108.7 . . ?
C5_4 O1_4 C2_4 113(2) . . ?
C5_4 O1_4 Li1_16 126(2) . . ?
C2_4 O1_4 Li1_16 120(2) . . ?
O1_4 C2_4 C3_4 104(2) . . ?
O1_4 C2_4 H2A_4 111.0 . . ?
C3_4 C2_4 H2A_4 111.0 . . ?
O1_4 C2_4 H2B_4 111.0 . . ?
C3_4 C2_4 H2B_4 111.0 . . ?
H2A_4 C2_4 H2B_4 109.0 . . ?
C4_4 C3_4 C2_4 101.3(10) . . ?
C4_4 C3_4 H3A_4 111.5 . . ?
C2_4 C3_4 H3A_4 111.5 . . ?
C4_4 C3_4 H3B_4 111.5 . . ?
C2_4 C3_4 H3B_4 111.5 . . ?
H3A_4 C3_4 H3B_4 109.3 . . ?
C5_4 C4_4 C3_4 102.7(10) . . ?
C5_4 C4_4 H4A_4 111.2 . . ?
C3_4 C4_4 H4A_4 111.2 . . ?
C5_4 C4_4 H4B_4 111.2 . . ?
C3_4 C4_4 H4B_4 111.2 . . ?
H4A_4 C4_4 H4B_4 109.1 . . ?
O1_4 C5_4 C4_4 103.7(17) . . ?
O1_4 C5_4 H5A_4 111.0 . . ?
C4_4 C5_4 H5A_4 111.0 . . ?
O1_4 C5_4 H5B_4 111.0 . . ?
C4_4 C5_4 H5B_4 111.0 . . ?
H5A_4 C5_4 H5B_4 109.0 . . ?
C5_41 O1_41 C2_41 107.5(15) . . ?
C5_41 O1_41 Li1_16 128.7(15) . . ?
C2_41 O1_41 Li1_16 123.7(16) . . ?
O1_41 C2_41 C3_41 107.4(14) . . ?
O1_41 C2_41 H2A_41 110.2 . . ?
C3_41 C2_41 H2A_41 110.2 . . ?
O1_41 C2_41 H2B_41 110.2 . . ?
C3_41 C2_41 H2B_41 110.2 . . ?
H2A_41 C2_41 H2B_41 108.5 . . ?
C2_41 C3_41 C4_41 102.3(8) . . ?
C2_41 C3_41 H3A_41 111.3 . . ?
C4_41 C3_41 H3A_41 111.3 . . ?
C2_41 C3_41 H3B_41 111.3 . . ?
C4_41 C3_41 H3B_41 111.3 . . ?
H3A_41 C3_41 H3B_41 109.2 . . ?
C3_41 C4_41 C5_41 100.7(6) . . ?
C3_41 C4_41 H4A_41 111.6 . . ?
C5_41 C4_41 H4A_41 111.6 . . ?
C3_41 C4_41 H4B_41 111.6 . . ?
C5_41 C4_41 H4B_41 111.6 . . ?
H4A_41 C4_41 H4B_41 109.4 . . ?
O1_41 C5_41 C4_41 106.2(12) . . ?
O1_41 C5_41 H5A_41 110.5 . . ?
C4_41 C5_41 H5A_41 110.5 . . ?
O1_41 C5_41 H5B_41 110.5 . . ?
C4_41 C5_41 H5B_41 110.5 . . ?
H5A_41 C5_41 H5B_41 108.7 . . ?
C2_5 O1_5 C5_5 108.9(6) . . ?
C2_5 O1_5 Li1_15 119.5(5) . . ?
C5_5 O1_5 Li1_15 128.6(6) . . ?
O1_5 C2_5 C3_5 106.5(6) . . ?
O1_5 C2_5 H2A_5 110.4 . . ?
C3_5 C2_5 H2A_5 110.4 . . ?
O1_5 C2_5 H2B_5 110.4 . . ?
C3_5 C2_5 H2B_5 110.4 . . ?
H2A_5 C2_5 H2B_5 108.6 . . ?
C2_5 C3_5 C4_5 102.4(6) . . ?
C2_5 C3_5 H3A_5 111.3 . . ?
C4_5 C3_5 H3A_5 111.3 . . ?
C2_5 C3_5 H3B_5 111.3 . . ?
C4_5 C3_5 H3B_5 111.3 . . ?
H3A_5 C3_5 H3B_5 109.2 . . ?
C5_5 C4_5 C3_5 102.2(4) . . ?
C5_5 C4_5 H4A_5 111.3 . . ?
C3_5 C4_5 H4A_5 111.3 . . ?
C5_5 C4_5 H4B_5 111.3 . . ?
C3_5 C4_5 H4B_5 111.3 . . ?
H4A_5 C4_5 H4B_5 109.2 . . ?
O1_5 C5_5 C4_5 105.5(6) . . ?
O1_5 C5_5 H5A_5 110.6 . . ?
C4_5 C5_5 H5A_5 110.6 . . ?
O1_5 C5_5 H5B_5 110.6 . . ?
C4_5 C5_5 H5B_5 110.6 . . ?
H5A_5 C5_5 H5B_5 108.8 . . ?
C5_51 O1_51 C2_51 109.0(16) . . ?
C5_51 O1_51 Li1_15 127.6(15) . . ?
C2_51 O1_51 Li1_15 123.4(14) . . ?
O1_51 C2_51 C3_51 107.4(15) . . ?
O1_51 C2_51 H2A_51 110.2 . . ?
C3_51 C2_51 H2A_51 110.2 . . ?
O1_51 C2_51 H2B_51 110.2 . . ?
C3_51 C2_51 H2B_51 110.2 . . ?
H2A_51 C2_51 H2B_51 108.5 . . ?
C2_51 C3_51 C4_51 99.9(12) . . ?
C2_51 C3_51 H3A_51 111.8 . . ?
C4_51 C3_51 H3A_51 111.8 . . ?
C2_51 C3_51 H3B_51 111.8 . . ?
C4_51 C3_51 H3B_51 111.8 . . ?
H3A_51 C3_51 H3B_51 109.5 . . ?
C5_51 C4_51 C3_51 104.1(11) . . ?
C5_51 C4_51 H4A_51 110.9 . . ?
C3_51 C4_51 H4A_51 110.9 . . ?
C5_51 C4_51 H4B_51 110.9 . . ?
C3_51 C4_51 H4B_51 110.9 . . ?
H4A_51 C4_51 H4B_51 109.0 . . ?
O1_51 C5_51 C4_51 106.1(15) . . ?
O1_51 C5_51 H5A_51 110.5 . . ?
C4_51 C5_51 H5A_51 110.5 . . ?
O1_51 C5_51 H5B_51 110.5 . . ?
C4_51 C5_51 H5B_51 110.5 . . ?
H5A_51 C5_51 H5B_51 108.7 . . ?
C5_6 O1_6 C2_6 109.8(3) . . ?
C5_6 O1_6 Li1_15 128.7(3) . . ?
C2_6 O1_6 Li1_15 121.0(3) . . ?
O1_6 C2_6 C3_6 104.8(4) . . ?
O1_6 C2_6 H2A_6 110.8 . . ?
C3_6 C2_6 H2A_6 110.8 . . ?
O1_6 C2_6 H2B_6 110.8 . . ?
C3_6 C2_6 H2B_6 110.8 . . ?
H2A_6 C2_6 H2B_6 108.9 . . ?
C4_6 C3_6 C2_6 102.7(4) . . ?
C4_6 C3_6 H3A_6 111.2 . . ?
C2_6 C3_6 H3A_6 111.2 . . ?
C4_6 C3_6 H3B_6 111.2 . . ?
C2_6 C3_6 H3B_6 111.2 . . ?
H3A_6 C3_6 H3B_6 109.1 . . ?
C3_6 C4_6 C5_6 101.7(5) . . ?
C3_6 C4_6 H4A_6 111.4 . . ?
C5_6 C4_6 H4A_6 111.4 . . ?
C3_6 C4_6 H4B_6 111.4 . . ?
C5_6 C4_6 H4B_6 111.4 . . ?
H4A_6 C4_6 H4B_6 109.3 . . ?
O1_6 C5_6 C4_6 103.6(4) . . ?
O1_6 C5_6 H5A_6 111.0 . . ?
C4_6 C5_6 H5A_6 111.0 . . ?
O1_6 C5_6 H5B_6 111.0 . . ?
C4_6 C5_6 H5B_6 111.0 . . ?
H5A_6 C5_6 H5B_6 109.0 . . ?
C5_61 O1_61 C2_61 103(2) . . ?
C5_61 O1_61 Li1_15 117.6(18) . . ?
C2_61 O1_61 Li1_15 138(2) . . ?
C3_61 C2_61 O1_61 103(3) . . ?
C3_61 C2_61 H2A_61 111.1 . . ?
O1_61 C2_61 H2A_61 111.1 . . ?
C3_61 C2_61 H2B_61 111.1 . . ?
O1_61 C2_61 H2B_61 111.1 . . ?
H2A_61 C2_61 H2B_61 109.1 . . ?
C2_61 C3_61 C4_61 110(3) . . ?
C2_61 C3_61 H3A_61 109.6 . . ?
C4_61 C3_61 H3A_61 109.6 . . ?
C2_61 C3_61 H3B_61 109.6 . . ?
C4_61 C3_61 H3B_61 109.6 . . ?
H3A_61 C3_61 H3B_61 108.2 . . ?
C5_61 C4_61 C3_61 94(3) . . ?
C5_61 C4_61 H4A_61 113.0 . . ?
C3_61 C4_61 H4A_61 113.0 . . ?
C5_61 C4_61 H4B_61 113.0 . . ?
C3_61 C4_61 H4B_61 113.0 . . ?
H4A_61 C4_61 H4B_61 110.4 . . ?
C4_61 C5_61 O1_61 116(3) . . ?
C4_61 C5_61 H5A_61 108.3 . . ?
O1_61 C5_61 H5A_61 108.3 . . ?
C4_61 C5_61 H5B_61 108.3 . . ?
O1_61 C5_61 H5B_61 108.3 . . ?
H5A_61 C5_61 H5B_61 107.4 . . ?
C7_7 B1_7 N1_7 107.1(3) . . ?
C7_7 B1_7 C1_9 113.1(3) . . ?
N1_7 B1_7 C1_9 108.6(3) . . ?
C7_7 B1_7 C1_13 103.3(3) . . ?
N1_7 B1_7 C1_13 111.0(2) . . ?
C1_9 B1_7 C1_13 113.5(3) . . ?
N2_7 N1_7 C1_10 111.5(2) . . ?
N2_7 N1_7 B1_7 122.1(2) . . ?
C1_10 N1_7 B1_7 125.3(2) . . ?
C1_7 N2_7 N1_7 119.6(2) . . ?
C1_7 N2_7 Li1_16 115.2(2) . . ?
N1_7 N2_7 Li1_16 124.6(2) . . ?
N2_7 C1_7 C2_7 126.4(3) . . ?
C3_7 C2_7 C7_7 121.8(3) . . ?
C3_7 C2_7 C1_7 120.3(3) . . ?
C7_7 C2_7 C1_7 117.7(3) . . ?
C4_7 C3_7 C2_7 120.8(3) . . ?
C4_7 C3_7 H3_7 119.6 . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C3_7 C4_7 C5_7 119.2(3) . . ?
C3_7 C4_7 H4_7 120.4 . . ?
C5_7 C4_7 H4_7 120.4 . . ?
C6_7 C5_7 C4_7 119.8(3) . . ?
C6_7 C5_7 H5_7 120.1 . . ?
C4_7 C5_7 H5_7 120.1 . . ?
C5_7 C6_7 C7_7 123.1(3) . . ?
C5_7 C6_7 H6_7 118.5 . . ?
C7_7 C6_7 H6_7 118.5 . . ?
C6_7 C7_7 C2_7 115.2(3) . . ?
C6_7 C7_7 B1_7 124.9(3) . . ?
C2_7 C7_7 B1_7 119.8(3) . . ?
C7_71 B1_71 N1_71 105.1 . . ?
C7_71 B1_71 C1_9 125.4(10) . . ?
N1_71 B1_71 C1_9 104.7(9) . . ?
C7_71 B1_71 C1_131 110.7(12) . . ?
N1_71 B1_71 C1_131 102.8(10) . . ?
C1_9 B1_71 C1_131 105.8(12) . . ?
N2_71 N1_71 C1_10 109.9(9) . . ?
N2_71 N1_71 B1_71 117.0 . . ?
C1_10 N1_71 B1_71 127.5(7) . . ?
C1_71 N2_71 N1_71 117.5 . . ?
C1_71 N2_71 Li1_16 126.0(5) . . ?
N1_71 N2_71 Li1_16 115.3(5) . . ?
N2_71 C1_71 C2_71 128.7 . . ?
C7_71 C2_71 C3_71 132.0 . . ?
C7_71 C2_71 C1_71 109.2 . . ?
C3_71 C2_71 C1_71 118.0 . . ?
C4_71 C3_71 C2_71 113.5 . . ?
C4_71 C3_71 H3_71 123.2 . . ?
C2_71 C3_71 H3_71 123.2 . . ?
C3_71 C4_71 C5_71 130.6 . . ?
C3_71 C4_71 H4_71 114.7 . . ?
C5_71 C4_71 H4_71 114.7 . . ?
C4_71 C5_71 C6_71 114.0 . . ?
C4_71 C5_71 H5_71 123.0 . . ?
C6_71 C5_71 H5_71 123.0 . . ?
C7_71 C6_71 C5_71 115.8 . . ?
C7_71 C6_71 H6_71 122.1 . . ?
C5_71 C6_71 H6_71 122.1 . . ?
C2_71 C7_71 C6_71 112.0 . . ?
C2_71 C7_71 B1_71 129.7 . . ?
C6_71 C7_71 B1_71 116.9 . . ?
C2_13 C1_13 C6_13 115.8(3) . . ?
C2_13 C1_13 B1_7 122.7(3) . . ?
C6_13 C1_13 B1_7 121.3(2) . . ?
C3_13 C2_13 C1_13 123.0(3) . . ?
C3_13 C2_13 H2_13 118.5 . . ?
C1_13 C2_13 H2_13 118.5 . . ?
C2_13 C3_13 C4_13 120.7(3) . . ?
C2_13 C3_13 H3_13 119.6 . . ?
C4_13 C3_13 H3_13 119.6 . . ?
C5_13 C4_13 C3_13 117.9(3) . . ?
C5_13 C4_13 H4_13 121.0 . . ?
C3_13 C4_13 H4_13 121.0 . . ?
C4_13 C5_13 C6_13 120.9(3) . . ?
C4_13 C5_13 H5_13 119.5 . . ?
C6_13 C5_13 H5_13 119.5 . . ?
C5_13 C6_13 C1_13 121.6(3) . . ?
C5_13 C6_13 H6_13 119.2 . . ?
C1_13 C6_13 H6_13 119.2 . . ?
C2_131 C1_131 C6_131 120.0 . . ?
C2_131 C1_131 B1_71 116.1(14) . . ?
C6_131 C1_131 B1_71 122.3(14) . . ?
C1_131 C2_131 C3_131 120.0 . . ?
C1_131 C2_131 H2_131 120.0 . . ?
C3_131 C2_131 H2_131 120.0 . . ?
C2_131 C3_131 C4_131 120.0 . . ?
C2_131 C3_131 H3_131 120.0 . . ?
C4_131 C3_131 H3_131 120.0 . . ?
C5_131 C4_131 C3_131 120.0 . . ?
C5_131 C4_131 H4_131 120.0 . . ?
C3_131 C4_131 H4_131 120.0 . . ?
C4_131 C5_131 C6_131 120.0 . . ?
C4_131 C5_131 H5_131 120.0 . . ?
C6_131 C5_131 H5_131 120.0 . . ?
C5_131 C6_131 C1_131 120.0 . . ?
C5_131 C6_131 H6_131 120.0 . . ?
C1_131 C6_131 H6_131 120.0 . . ?
C7_8 B1_8 N1_8 107.6(6) . . ?
C7_8 B1_8 C1_12 114.8(6) . . ?
N1_8 B1_8 C1_12 109.2(5) . . ?
C7_8 B1_8 C1_14 102.9(5) . . ?
N1_8 B1_8 C1_14 110.7(6) . . ?
C1_12 B1_8 C1_14 111.5(5) . . ?
N2_8 N1_8 C1_11 111.6(7) . . ?
N2_8 N1_8 B1_8 121.5(6) . . ?
C1_11 N1_8 B1_8 125.6(8) . . ?
C1_8 N2_8 N1_8 119.2(4) . . ?
C1_8 N2_8 Li1_15 117.8(2) . . ?
N1_8 N2_8 Li1_15 121.9(4) . . ?
N2_8 C1_8 C2_8 125.6(3) . . ?
C3_8 C2_8 C7_8 121.9(3) . . ?
C3_8 C2_8 C1_8 119.5(4) . . ?
C7_8 C2_8 C1_8 118.4(4) . . ?
C4_8 C3_8 C2_8 120.7(3) . . ?
C4_8 C3_8 H3_8 119.6 . . ?
C2_8 C3_8 H3_8 119.6 . . ?
C3_8 C4_8 C5_8 119.1(3) . . ?
C3_8 C4_8 H4_8 120.4 . . ?
C5_8 C4_8 H4_8 120.4 . . ?
C6_8 C5_8 C4_8 120.1(3) . . ?
C6_8 C5_8 H5_8 120.0 . . ?
C4_8 C5_8 H5_8 120.0 . . ?
C5_8 C6_8 C7_8 123.1(3) . . ?
C5_8 C6_8 H6_8 118.5 . . ?
C7_8 C6_8 H6_8 118.5 . . ?
C6_8 C7_8 C2_8 115.0(3) . . ?
C6_8 C7_8 B1_8 126.0(5) . . ?
C2_8 C7_8 B1_8 118.9(5) . . ?
C7_81 B1_81 N1_81 105(3) . . ?
C7_81 B1_81 C1_12 126(3) . . ?
N1_81 B1_81 C1_12 104(2) . . ?
C7_81 B1_81 C1_141 113(2) . . ?
N1_81 B1_81 C1_141 101(2) . . ?
C1_12 B1_81 C1_141 105(2) . . ?
N2_81 N1_81 C1_119 113(3) . . ?
N2_81 N1_81 B1_81 116(2) . . ?
C1_119 N1_81 B1_81 129(3) . . ?
C1_81 N2_81 N1_81 118.2(18) . . ?
C1_81 N2_81 Li1_15 121.9(8) . . ?
N1_81 N2_81 Li1_15 119.1(16) . . ?
C2_81 C1_81 N2_81 126(2) . . ?
C2_81 C1_81 C7_81 38(2) . . ?
N2_81 C1_81 C7_81 101.3(13) . . ?
C1_81 C2_81 C7_81 105(3) . . ?
C1_81 C2_81 C3_81 123(3) . . ?
C7_81 C2_81 C3_81 120(3) . . ?
C2_81 C3_81 C4_81 125(3) . . ?
C2_81 C3_81 H3_81 117.7 . . ?
C4_81 C3_81 H3_81 117.7 . . ?
C5_81 C4_81 C3_81 120(3) . . ?
C5_81 C4_81 H4_81 120.0 . . ?
C3_81 C4_81 H4_81 120.0 . . ?
C4_81 C5_81 C6_81 120(3) . . ?
C4_81 C5_81 H5_81 120.2 . . ?
C6_81 C5_81 H5_81 120.2 . . ?
C5_81 C6_81 C7_81 115(3) . . ?
C5_81 C6_81 H6_81 122.7 . . ?
C7_81 C6_81 H6_81 122.7 . . ?
C2_81 C7_81 C6_81 121(3) . . ?
C2_81 C7_81 B1_81 126(3) . . ?
C6_81 C7_81 B1_81 113(3) . . ?
C2_81 C7_81 C1_81 36.4(18) . . ?
C6_81 C7_81 C1_81 148(2) . . ?
B1_81 C7_81 C1_81 94(2) . . ?
C2_14 C1_14 C6_14 114.0(7) . . ?
C2_14 C1_14 B1_8 122.8(6) . . ?
C6_14 C1_14 B1_8 122.9(7) . . ?
C3_14 C2_14 C1_14 123.6(7) . . ?
C3_14 C2_14 H2_14 118.2 . . ?
C1_14 C2_14 H2_14 118.2 . . ?
C2_14 C3_14 C4_14 120.8(6) . . ?
C2_14 C3_14 H3_14 119.6 . . ?
C4_14 C3_14 H3_14 119.6 . . ?
C5_14 C4_14 C3_14 118.9(6) . . ?
C5_14 C4_14 H4_14 120.5 . . ?
C3_14 C4_14 H4_14 120.5 . . ?
C4_14 C5_14 C6_14 119.4(7) . . ?
C4_14 C5_14 H5_14 120.3 . . ?
C6_14 C5_14 H5_14 120.3 . . ?
C5_14 C6_14 C1_14 123.3(6) . . ?
C5_14 C6_14 H6_14 118.4 . . ?
C1_14 C6_14 H6_14 118.4 . . ?
C2_141 C1_141 C6_141 120.0 . . ?
C2_141 C1_141 B1_81 122(2) . . ?
C6_141 C1_141 B1_81 116.7(19) . . ?
C3_141 C2_141 C1_141 120.0 . . ?
C3_141 C2_141 H2_141 120.0 . . ?
C1_141 C2_141 H2_141 120.0 . . ?
C2_141 C3_141 C4_141 120.0 . . ?
C2_141 C3_141 H3_141 120.0 . . ?
C4_141 C3_141 H3_141 120.0 . . ?
C3_141 C4_141 C5_141 120.0 . . ?
C3_141 C4_141 H4_141 120.0 . . ?
C5_141 C4_141 H4_141 120.0 . . ?
C6_141 C5_141 C4_141 120.0 . . ?
C6_141 C5_141 H5_141 120.0 . . ?
C4_141 C5_141 H5_141 120.0 . . ?
C5_141 C6_141 C1_141 120.0 . . ?
C5_141 C6_141 H6_141 120.0 . . ?
C1_141 C6_141 H6_141 120.0 . . ?
C6_9 C1_9 C2_9 115.2(2) . . ?
C6_9 C1_9 B1_7 125.3(3) . . ?
C2_9 C1_9 B1_7 119.4(2) . . ?
C6_9 C1_9 B1_71 118.8(8) . . ?
C2_9 C1_9 B1_71 125.9(8) . . ?
C3_9 C2_9 C1_9 123.4(3) . . ?
C3_9 C2_9 H2_9 118.3 . . ?
C1_9 C2_9 H2_9 118.3 . . ?
C4_9 C3_9 C2_9 119.7(3) . . ?
C4_9 C3_9 H3_9 120.2 . . ?
C2_9 C3_9 H3_9 120.2 . . ?
C3_9 C4_9 C5_9 119.5(3) . . ?
C3_9 C4_9 H4_9 120.2 . . ?
C5_9 C4_9 H4_9 120.2 . . ?
C4_9 C5_9 C6_9 119.9(3) . . ?
C4_9 C5_9 H5_9 120.1 . . ?
C6_9 C5_9 H5_9 120.1 . . ?
C1_9 C6_9 C5_9 122.3(3) . . ?
C1_9 C6_9 H6_9 118.8 . . ?
C5_9 C6_9 H6_9 118.8 . . ?
C2_10 C1_10 C6_10 119.9(2) . . ?
C2_10 C1_10 N1_7 121.8(2) . . ?
C6_10 C1_10 N1_7 118.4(2) . . ?
C2_10 C1_10 N1_71 114.0(7) . . ?
C6_10 C1_10 N1_71 126.1(7) . . ?
C3_10 C2_10 C1_10 119.1(2) . . ?
C3_10 C2_10 C7_10 118.3(2) . . ?
C1_10 C2_10 C7_10 122.6(2) . . ?
C4_10 C3_10 C2_10 121.2(3) . . ?
C4_10 C3_10 H3_10 119.4 . . ?
C2_10 C3_10 H3_10 119.4 . . ?
C5_10 C4_10 C3_10 119.8(2) . . ?
C5_10 C4_10 H4_10 120.1 . . ?
C3_10 C4_10 H4_10 120.1 . . ?
C4_10 C5_10 C6_10 121.2(3) . . ?
C4_10 C5_10 H5_10 119.4 . . ?
C6_10 C5_10 H5_10 119.4 . . ?
C1_10 C6_10 C5_10 118.8(2) . . ?
C1_10 C6_10 C8_10 121.7(2) . . ?
C5_10 C6_10 C8_10 119.5(2) . . ?
C2_10 C7_10 H7A_10 109.5 . . ?
C2_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C2_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C6_10 C8_10 H8A_10 109.5 . . ?
C6_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C6_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C2_11 C1_11 N1_8 123.1(6) . . ?
C2_11 C1_11 C6_11 119.0(7) . . ?
N1_8 C1_11 C6_11 118.0(5) . . ?
C3_11 C2_11 C1_11 119.2(5) . . ?
C3_11 C2_11 C7_11 119.6(4) . . ?
C1_11 C2_11 C7_11 121.2(6) . . ?
C2_11 C3_11 C4_11 122.0(4) . . ?
C2_11 C3_11 H3_11 119.0 . . ?
C4_11 C3_11 H3_11 119.0 . . ?
C5_11 C4_11 C3_11 119.8(4) . . ?
C5_11 C4_11 H4_11 120.1 . . ?
C3_11 C4_11 H4_11 120.1 . . ?
C4_11 C5_11 C6_11 120.0(4) . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0(4) . . ?
C5_11 C6_11 C8_11 118.3(4) . . ?
C1_11 C6_11 C8_11 121.7(4) . . ?
C2_11 C7_11 H7A_11 109.5 . . ?
C2_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C2_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C6_11 C8_11 H8A_11 109.5 . . ?
C6_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C6_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C6_119 C1_119 C2_119 128(4) . . ?
C6_119 C1_119 N1_81 123(3) . . ?
C2_119 C1_119 N1_81 109(3) . . ?
C1_119 C2_119 C7_119 128(3) . . ?
C1_119 C2_119 C3_119 115(3) . . ?
C7_119 C2_119 C3_119 117(2) . . ?
C4_119 C3_119 C2_119 117.5(17) . . ?
C4_119 C3_119 H3_119 121.2 . . ?
C2_119 C3_119 H3_119 121.2 . . ?
C3_119 C4_119 C5_119 121.5(18) . . ?
C3_119 C4_119 H4_119 119.2 . . ?
C5_119 C4_119 H4_119 119.2 . . ?
C4_119 C5_119 C6_119 122.8(18) . . ?
C4_119 C5_119 H5_119 118.6 . . ?
C6_119 C5_119 H5_119 118.6 . . ?
C1_119 C6_119 C5_119 115(2) . . ?
C1_119 C6_119 C8_119 124(2) . . ?
C5_119 C6_119 C8_119 121.7(17) . . ?
C2_119 C7_119 H7A_119 109.5 . . ?
C2_119 C7_119 H7B_119 109.5 . . ?
H7A_119 C7_119 H7B_119 109.5 . . ?
C2_119 C7_119 H7C_119 109.5 . . ?
H7A_119 C7_119 H7C_119 109.5 . . ?
H7B_119 C7_119 H7C_119 109.5 . . ?
C6_119 C8_119 H8A_119 109.5 . . ?
C6_119 C8_119 H8B_119 109.5 . . ?
H8A_119 C8_119 H8B_119 109.5 . . ?
C6_119 C8_119 H8C_119 109.5 . . ?
H8A_119 C8_119 H8C_119 109.5 . . ?
H8B_119 C8_119 H8C_119 109.5 . . ?
C6_12 C1_12 C2_12 115.3(2) . . ?
C6_12 C1_12 B1_8 119.6(3) . . ?
C2_12 C1_12 B1_8 124.9(3) . . ?
C6_12 C1_12 B1_81 127.6(11) . . ?
C2_12 C1_12 B1_81 117.0(11) . . ?
C3_12 C2_12 C1_12 122.8(3) . . ?
C3_12 C2_12 H2_12 118.6 . . ?
C1_12 C2_12 H2_12 118.6 . . ?
C4_12 C3_12 C2_12 119.9(3) . . ?
C4_12 C3_12 H3_12 120.1 . . ?
C2_12 C3_12 H3_12 120.1 . . ?
C5_12 C4_12 C3_12 119.5(3) . . ?
C5_12 C4_12 H4_12 120.2 . . ?
C3_12 C4_12 H4_12 120.2 . . ?
C4_12 C5_12 C6_12 119.8(3) . . ?
C4_12 C5_12 H5_12 120.1 . . ?
C6_12 C5_12 H5_12 120.1 . . ?
C1_12 C6_12 C5_12 122.7(3) . . ?
C1_12 C6_12 H6_12 118.7 . . ?
C5_12 C6_12 H6_12 118.7 . . ?
O1_6 Li1_15 O1_3 111.2(7) . . ?
O1_51 Li1_15 O1_31 104.9(8) . . ?
O1_6 Li1_15 O1_5 110.9(3) . . ?
O1_3 Li1_15 O1_5 97.3(9) . . ?
O1_51 Li1_15 O1_61 115.3(10) . . ?
O1_31 Li1_15 O1_61 87.9(6) . . ?
O1_6 Li1_15 N2_8 124.2(2) . . ?
O1_3 Li1_15 N2_8 97.7(8) . . ?
O1_5 Li1_15 N2_8 111.3(3) . . ?
O1_51 Li1_15 N2_81 137.1(7) . . ?
O1_31 Li1_15 N2_81 98.8(3) . . ?
O1_61 Li1_15 N2_81 100.6(8) . . ?
O1_21 Li1_16 O1_41 110.6(10) . . ?
O1_1 Li1_16 O1_4 114.9(10) . . ?
O1_1 Li1_16 O1_2 106.2(5) . . ?
O1_4 Li1_16 O1_2 100.9(9) . . ?
O1_21 Li1_16 O1_111 95.6(12) . . ?
O1_41 Li1_16 O1_111 109.9(11) . . ?
O1_1 Li1_16 N2_7 109.1(5) . . ?
O1_4 Li1_16 N2_7 118.9(6) . . ?
O1_2 Li1_16 N2_7 105.3(2) . . ?
O1_21 Li1_16 N2_71 96.9(9) . . ?
O1_41 Li1_16 N2_71 95.7(6) . . ?
O1_111 Li1_16 N2_71 145.3(9) . . ?

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
C5_1 O1_1 C2_1 C3_1 -4.2(13) . . . . ?
Li1_16 O1_1 C2_1 C3_1 -178.2(7) . . . . ?
O1_1 C2_1 C3_1 C4_1 25.6(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -36.3(8) . . . . ?
C2_1 O1_1 C5_1 C4_1 -19.3(12) . . . . ?
Li1_16 O1_1 C5_1 C4_1 154.5(9) . . . . ?
C3_1 C4_1 C5_1 O1_1 34.9(8) . . . . ?
C5_111 O1_111 C2_111 C3_111 4(2) . . . . ?
Li1_16 O1_111 C2_111 C3_111 -148.5(17) . . . . ?
O1_111 C2_111 C3_111 C4_111 -26(2) . . . . ?
C2_111 C3_111 C4_111 C5_111 37(2) . . . . ?
C3_111 C4_111 C5_111 O1_111 -33(2) . . . . ?
C2_111 O1_111 C5_111 C4_111 19(2) . . . . ?
Li1_16 O1_111 C5_111 C4_111 170.6(19) . . . . ?
C5_2 O1_2 C2_2 C3_2 -37.9(4) . . . . ?
Li1_16 O1_2 C2_2 C3_2 133.2(3) . . . . ?
O1_2 C2_2 C3_2 C4_2 18.9(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 5.5(4) . . . . ?
C2_2 O1_2 C5_2 C4_2 42.1(4) . . . . ?
Li1_16 O1_2 C5_2 C4_2 -128.4(3) . . . . ?
C3_2 C4_2 C5_2 O1_2 -28.8(4) . . . . ?
C5_21 O1_21 C2_21 C3_21 -13(3) . . . . ?
Li1_16 O1_21 C2_21 C3_21 160.6(19) . . . . ?
O1_21 C2_21 C3_21 C4_21 25(3) . . . . ?
C2_21 C3_21 C4_21 C5_21 -29(3) . . . . ?
C3_21 C4_21 C5_21 O1_21 19(3) . . . . ?
C2_21 O1_21 C5_21 C4_21 -4(3) . . . . ?
Li1_16 O1_21 C5_21 C4_21 -177(2) . . . . ?
C5_3 O1_3 C2_3 C3_3 -20(3) . . . . ?
Li1_15 O1_3 C2_3 C3_3 155(2) . . . . ?
O1_3 C2_3 C3_3 C4_3 25(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -24(3) . . . . ?
C3_3 C4_3 C5_3 O1_3 11(3) . . . . ?
C2_3 O1_3 C5_3 C4_3 5(3) . . . . ?
Li1_15 O1_3 C5_3 C4_3 -170(2) . . . . ?
C5_31 O1_31 C2_31 C3_31 -38.7(4) . . . . ?
Li1_15 O1_31 C2_31 C3_31 140.5(4) . . . . ?
O1_31 C2_31 C3_31 C4_31 19.7(5) . . . . ?
C2_31 C3_31 C4_31 C5_31 5.0(5) . . . . ?
C2_31 O1_31 C5_31 C4_31 42.6(4) . . . . ?
Li1_15 O1_31 C5_31 C4_31 -136.5(3) . . . . ?
C3_31 C4_31 C5_31 O1_31 -28.9(4) . . . . ?
C5_4 O1_4 C2_4 C3_4 6(2) . . . . ?
Li1_16 O1_4 C2_4 C3_4 -160.0(11) . . . . ?
O1_4 C2_4 C3_4 C4_4 -28(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 39.2(15) . . . . ?
C2_4 O1_4 C5_4 C4_4 19(2) . . . . ?
Li1_16 O1_4 C5_4 C4_4 -175.7(13) . . . . ?
C3_4 C4_4 C5_4 O1_4 -36.1(12) . . . . ?
C5_41 O1_41 C2_41 C3_41 -11.8(17) . . . . ?
Li1_16 O1_41 C2_41 C3_41 165.0(9) . . . . ?
O1_41 C2_41 C3_41 C4_41 32.7(14) . . . . ?
C2_41 C3_41 C4_41 C5_41 -38.9(10) . . . . ?
C2_41 O1_41 C5_41 C4_41 -13.7(13) . . . . ?
Li1_16 O1_41 C5_41 C4_41 169.7(10) . . . . ?
C3_41 C4_41 C5_41 O1_41 33.0(8) . . . . ?
C5_5 O1_5 C2_5 C3_5 11.4(10) . . . . ?
Li1_15 O1_5 C2_5 C3_5 -150.8(6) . . . . ?
O1_5 C2_5 C3_5 C4_5 -30.9(9) . . . . ?
C2_5 C3_5 C4_5 C5_5 37.6(7) . . . . ?
C2_5 O1_5 C5_5 C4_5 12.9(8) . . . . ?
Li1_15 O1_5 C5_5 C4_5 173.0(6) . . . . ?
C3_5 C4_5 C5_5 O1_5 -31.5(6) . . . . ?
C5_51 O1_51 C2_51 C3_51 -3(3) . . . . ?
Li1_15 O1_51 C2_51 C3_51 -179.9(15) . . . . ?
O1_51 C2_51 C3_51 C4_51 24(2) . . . . ?
C2_51 C3_51 C4_51 C5_51 -35.2(16) . . . . ?
C2_51 O1_51 C5_51 C4_51 -20(2) . . . . ?
Li1_15 O1_51 C5_51 C4_51 156.4(14) . . . . ?
C3_51 C4_51 C5_51 O1_51 35.2(14) . . . . ?
C5_6 O1_6 C2_6 C3_6 -13.6(5) . . . . ?
Li1_15 O1_6 C2_6 C3_6 173.3(3) . . . . ?
O1_6 C2_6 C3_6 C4_6 35.1(6) . . . . ?
C2_6 C3_6 C4_6 C5_6 -41.2(6) . . . . ?
C2_6 O1_6 C5_6 C4_6 -11.7(5) . . . . ?
Li1_15 O1_6 C5_6 C4_6 160.7(4) . . . . ?
C3_6 C4_6 C5_6 O1_6 33.3(6) . . . . ?
C5_61 O1_61 C2_61 C3_61 23(3) . . . . ?
Li1_15 O1_61 C2_61 C3_61 -174(2) . . . . ?
O1_61 C2_61 C3_61 C4_61 -37(4) . . . . ?
C2_61 C3_61 C4_61 C5_61 37(4) . . . . ?
C3_61 C4_61 C5_61 O1_61 -20(4) . . . . ?
C2_61 O1_61 C5_61 C4_61 2(4) . . . . ?
Li1_15 O1_61 C5_61 C4_61 -165(3) . . . . ?
C7_7 B1_7 N1_7 N2_7 29.3(4) . . . . ?
C1_9 B1_7 N1_7 N2_7 151.7(3) . . . . ?
C1_13 B1_7 N1_7 N2_7 -82.8(3) . . . . ?
C7_7 B1_7 N1_7 C1_10 -137.2(3) . . . . ?
C1_9 B1_7 N1_7 C1_10 -14.8(4) . . . . ?
C1_13 B1_7 N1_7 C1_10 110.7(3) . . . . ?
C1_10 N1_7 N2_7 C1_7 154.3(3) . . . . ?
B1_7 N1_7 N2_7 C1_7 -13.8(4) . . . . ?
C1_10 N1_7 N2_7 Li1_16 -34.7(4) . . . . ?
B1_7 N1_7 N2_7 Li1_16 157.1(3) . . . . ?
N1_7 N2_7 C1_7 C2_7 -8.8(4) . . . . ?
Li1_16 N2_7 C1_7 C2_7 179.5(3) . . . . ?
N2_7 C1_7 C2_7 C3_7 -164.4(3) . . . . ?
N2_7 C1_7 C2_7 C7_7 11.1(5) . . . . ?
C7_7 C2_7 C3_7 C4_7 -0.4(5) . . . . ?
C1_7 C2_7 C3_7 C4_7 174.8(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.7(6) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.4(6) . . . . ?
C4_7 C5_7 C6_7 C7_7 1.9(6) . . . . ?
C5_7 C6_7 C7_7 C2_7 -1.5(5) . . . . ?
C5_7 C6_7 C7_7 B1_7 174.4(4) . . . . ?
C3_7 C2_7 C7_7 C6_7 0.7(5) . . . . ?
C1_7 C2_7 C7_7 C6_7 -174.6(3) . . . . ?
C3_7 C2_7 C7_7 B1_7 -175.4(4) . . . . ?
C1_7 C2_7 C7_7 B1_7 9.3(5) . . . . ?
N1_7 B1_7 C7_7 C6_7 158.4(4) . . . . ?
C1_9 B1_7 C7_7 C6_7 38.8(5) . . . . ?
C1_13 B1_7 C7_7 C6_7 -84.3(4) . . . . ?
N1_7 B1_7 C7_7 C2_7 -26.0(5) . . . . ?
C1_9 B1_7 C7_7 C2_7 -145.5(3) . . . . ?
C1_13 B1_7 C7_7 C2_7 91.3(4) . . . . ?
C7_71 B1_71 N1_71 N2_71 -28.5 . . . . ?
C1_9 B1_71 N1_71 N2_71 -162.2(15) . . . . ?
C1_131 B1_71 N1_71 N2_71 87.4(13) . . . . ?
C7_71 B1_71 N1_71 C1_10 122.3(13) . . . . ?
C1_9 B1_71 N1_71 C1_10 -11.4(7) . . . . ?
C1_131 B1_71 N1_71 C1_10 -121.8(12) . . . . ?
C1_10 N1_71 N2_71 C1_71 -143.8(9) . . . . ?
B1_71 N1_71 N2_71 C1_71 11.9 . . . . ?
C1_10 N1_71 N2_71 Li1_16 47.8(11) . . . . ?
B1_71 N1_71 N2_71 Li1_16 -156.6(6) . . . . ?
N1_71 N2_71 C1_71 C2_71 24.7 . . . . ?
Li1_16 N2_71 C1_71 C2_71 -168.2(7) . . . . ?
N2_71 C1_71 C2_71 C7_71 -35.8 . . . . ?
N2_71 C1_71 C2_71 C3_71 153.1 . . . . ?
C7_71 C2_71 C3_71 C4_71 -14.6 . . . . ?
C1_71 C2_71 C3_71 C4_71 154.2 . . . . ?
C2_71 C3_71 C4_71 C5_71 13.7 . . . . ?
C3_71 C4_71 C5_71 C6_71 -11.8 . . . . ?
C4_71 C5_71 C6_71 C7_71 8.2 . . . . ?
C3_71 C2_71 C7_71 C6_71 12.8 . . . . ?
C1_71 C2_71 C7_71 C6_71 -156.7 . . . . ?
C3_71 C2_71 C7_71 B1_71 179.1 . . . . ?
C1_71 C2_71 C7_71 B1_71 9.6 . . . . ?
C5_71 C6_71 C7_71 C2_71 -8.6 . . . . ?
C5_71 C6_71 C7_71 B1_71 -176.9 . . . . ?
N1_71 B1_71 C7_71 C2_71 18.1 . . . . ?
C1_9 B1_71 C7_71 C2_71 139.0(16) . . . . ?
C1_131 B1_71 C7_71 C2_71 -92.3(12) . . . . ?
N1_71 B1_71 C7_71 C6_71 -176.1 . . . . ?
C1_9 B1_71 C7_71 C6_71 -55.2(16) . . . . ?
C1_131 B1_71 C7_71 C6_71 73.5(12) . . . . ?
C7_7 B1_7 C1_13 C2_13 78.0(4) . . . . ?
N1_7 B1_7 C1_13 C2_13 -167.5(2) . . . . ?
C1_9 B1_7 C1_13 C2_13 -44.8(4) . . . . ?
C7_7 B1_7 C1_13 C6_13 -96.0(4) . . . . ?
N1_7 B1_7 C1_13 C6_13 18.5(3) . . . . ?
C1_9 B1_7 C1_13 C6_13 141.2(3) . . . . ?
C6_13 C1_13 C2_13 C3_13 1.8(4) . . . . ?
B1_7 C1_13 C2_13 C3_13 -172.6(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 -1.1(5) . . . . ?
C2_13 C3_13 C4_13 C5_13 0.7(5) . . . . ?
C3_13 C4_13 C5_13 C6_13 -1.1(5) . . . . ?
C4_13 C5_13 C6_13 C1_13 1.9(5) . . . . ?
C2_13 C1_13 C6_13 C5_13 -2.2(4) . . . . ?
B1_7 C1_13 C6_13 C5_13 172.3(3) . . . . ?
C7_71 B1_71 C1_131 C2_131 -72.3(14) . . . . ?
N1_71 B1_71 C1_131 C2_131 175.8(11) . . . . ?
C1_9 B1_71 C1_131 C2_131 66.3(15) . . . . ?
C7_71 B1_71 C1_131 C6_131 93.2(15) . . . . ?
N1_71 B1_71 C1_131 C6_131 -18.6(17) . . . . ?
C1_9 B1_71 C1_131 C6_131 -128.2(14) . . . . ?
C6_131 C1_131 C2_131 C3_131 0.0 . . . . ?
B1_71 C1_131 C2_131 C3_131 166(2) . . . . ?
C1_131 C2_131 C3_131 C4_131 0.0 . . . . ?
C2_131 C3_131 C4_131 C5_131 0.0 . . . . ?
C3_131 C4_131 C5_131 C6_131 0.0 . . . . ?
C4_131 C5_131 C6_131 C1_131 0.0 . . . . ?
C2_131 C1_131 C6_131 C5_131 0.0 . . . . ?
B1_71 C1_131 C6_131 C5_131 -165(2) . . . . ?
C7_8 B1_8 N1_8 N2_8 32.5(7) . . . . ?
C1_12 B1_8 N1_8 N2_8 157.6(5) . . . . ?
C1_14 B1_8 N1_8 N2_8 -79.3(7) . . . . ?
C7_8 B1_8 N1_8 C1_11 -133.2(7) . . . . ?
C1_12 B1_8 N1_8 C1_11 -8.1(8) . . . . ?
C1_14 B1_8 N1_8 C1_11 115.0(8) . . . . ?
C1_11 N1_8 N2_8 C1_8 151.1(5) . . . . ?
B1_8 N1_8 N2_8 C1_8 -16.4(7) . . . . ?
C1_11 N1_8 N2_8 Li1_15 -41.1(7) . . . . ?
B1_8 N1_8 N2_8 Li1_15 151.3(5) . . . . ?
N1_8 N2_8 C1_8 C2_8 -8.2(6) . . . . ?
Li1_15 N2_8 C1_8 C2_8 -176.5(3) . . . . ?
N2_8 C1_8 C2_8 C3_8 -163.1(4) . . . . ?
N2_8 C1_8 C2_8 C7_8 12.2(6) . . . . ?
C7_8 C2_8 C3_8 C4_8 0.3(6) . . . . ?
C1_8 C2_8 C3_8 C4_8 175.5(5) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.5(6) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.4(6) . . . . ?
C4_8 C5_8 C6_8 C7_8 1.6(5) . . . . ?
C5_8 C6_8 C7_8 C2_8 -1.7(5) . . . . ?
C5_8 C6_8 C7_8 B1_8 174.8(6) . . . . ?
C3_8 C2_8 C7_8 C6_8 0.8(5) . . . . ?
C1_8 C2_8 C7_8 C6_8 -174.4(5) . . . . ?
C3_8 C2_8 C7_8 B1_8 -176.1(5) . . . . ?
C1_8 C2_8 C7_8 B1_8 8.7(6) . . . . ?
N1_8 B1_8 C7_8 C6_8 156.1(5) . . . . ?
C1_12 B1_8 C7_8 C6_8 34.5(7) . . . . ?
C1_14 B1_8 C7_8 C6_8 -86.9(7) . . . . ?
N1_8 B1_8 C7_8 C2_8 -27.4(7) . . . . ?
C1_12 B1_8 C7_8 C2_8 -149.1(5) . . . . ?
C1_14 B1_8 C7_8 C2_8 89.6(6) . . . . ?
C7_81 B1_81 N1_81 N2_81 -23(4) . . . . ?
C1_12 B1_81 N1_81 N2_81 -157(3) . . . . ?
C1_141 B1_81 N1_81 N2_81 94(3) . . . . ?
C7_81 B1_81 N1_81 C1_119 139(3) . . . . ?
C1_12 B1_81 N1_81 C1_119 5(4) . . . . ?
C1_141 B1_81 N1_81 C1_119 -104(3) . . . . ?
C1_119 N1_81 N2_81 C1_81 -156(2) . . . . ?
B1_81 N1_81 N2_81 C1_81 8(4) . . . . ?
C1_119 N1_81 N2_81 Li1_15 34(3) . . . . ?
B1_81 N1_81 N2_81 Li1_15 -161.3(19) . . . . ?
N1_81 N2_81 C1_81 C2_81 40(3) . . . . ?
Li1_15 N2_81 C1_81 C2_81 -151(2) . . . . ?
N1_81 N2_81 C1_81 C7_81 7(2) . . . . ?
Li1_15 N2_81 C1_81 C7_81 176.2(12) . . . . ?
N2_81 C1_81 C2_81 C7_81 -59(3) . . . . ?
N2_81 C1_81 C2_81 C3_81 159(2) . . . . ?
C7_81 C1_81 C2_81 C3_81 -142(4) . . . . ?
C1_81 C2_81 C3_81 C4_81 140(3) . . . . ?
C7_81 C2_81 C3_81 C4_81 3(5) . . . . ?
C2_81 C3_81 C4_81 C5_81 1(4) . . . . ?
C3_81 C4_81 C5_81 C6_81 -4(4) . . . . ?
C4_81 C5_81 C6_81 C7_81 3(4) . . . . ?
C1_81 C2_81 C7_81 C6_81 -147(3) . . . . ?
C3_81 C2_81 C7_81 C6_81 -4(5) . . . . ?
C1_81 C2_81 C7_81 B1_81 34(5) . . . . ?
C3_81 C2_81 C7_81 B1_81 177(3) . . . . ?
C3_81 C2_81 C7_81 C1_81 144(4) . . . . ?
C5_81 C6_81 C7_81 C2_81 1(5) . . . . ?
C5_81 C6_81 C7_81 B1_81 -180(3) . . . . ?
C5_81 C6_81 C7_81 C1_81 -36(7) . . . . ?
N1_81 B1_81 C7_81 C2_81 2(5) . . . . ?
C1_12 B1_81 C7_81 C2_81 122(4) . . . . ?
C1_141 B1_81 C7_81 C2_81 -107(4) . . . . ?
N1_81 B1_81 C7_81 C6_81 -177(3) . . . . ?
C1_12 B1_81 C7_81 C6_81 -57(4) . . . . ?
C1_141 B1_81 C7_81 C6_81 74(4) . . . . ?
N1_81 B1_81 C7_81 C1_81 21(3) . . . . ?
C1_12 B1_81 C7_81 C1_81 141(3) . . . . ?
C1_141 B1_81 C7_81 C1_81 -88(3) . . . . ?
C7_8 B1_8 C1_14 C2_14 73.2(9) . . . . ?
N1_8 B1_8 C1_14 C2_14 -172.0(7) . . . . ?
C1_12 B1_8 C1_14 C2_14 -50.3(9) . . . . ?
C7_8 B1_8 C1_14 C6_14 -99.8(8) . . . . ?
N1_8 B1_8 C1_14 C6_14 14.9(10) . . . . ?
C1_12 B1_8 C1_14 C6_14 136.6(7) . . . . ?
C6_14 C1_14 C2_14 C3_14 0.1(12) . . . . ?
B1_8 C1_14 C2_14 C3_14 -173.5(7) . . . . ?
C1_14 C2_14 C3_14 C4_14 -1.1(12) . . . . ?
C2_14 C3_14 C4_14 C5_14 1.5(9) . . . . ?
C3_14 C4_14 C5_14 C6_14 -0.9(9) . . . . ?
C4_14 C5_14 C6_14 C1_14 -0.2(10) . . . . ?
C2_14 C1_14 C6_14 C5_14 0.6(10) . . . . ?
B1_8 C1_14 C6_14 C5_14 174.2(6) . . . . ?
C7_81 B1_81 C1_141 C2_141 84(3) . . . . ?
N1_81 B1_81 C1_141 C2_141 -27(3) . . . . ?
C1_12 B1_81 C1_141 C2_141 -135.3(19) . . . . ?
C7_81 B1_81 C1_141 C6_141 -81(3) . . . . ?
N1_81 B1_81 C1_141 C6_141 168(2) . . . . ?
C1_12 B1_81 C1_141 C6_141 60(2) . . . . ?
C6_141 C1_141 C2_141 C3_141 0.0 . . . . ?
B1_81 C1_141 C2_141 C3_141 -164(2) . . . . ?
C1_141 C2_141 C3_141 C4_141 0.0 . . . . ?
C2_141 C3_141 C4_141 C5_141 0.0 . . . . ?
C3_141 C4_141 C5_141 C6_141 0.0 . . . . ?
C4_141 C5_141 C6_141 C1_141 0.0 . . . . ?
C2_141 C1_141 C6_141 C5_141 0.0 . . . . ?
B1_81 C1_141 C6_141 C5_141 165(2) . . . . ?
C7_7 B1_7 C1_9 C6_9 -140.8(3) . . . . ?
N1_7 B1_7 C1_9 C6_9 100.5(3) . . . . ?
C1_13 B1_7 C1_9 C6_9 -23.5(4) . . . . ?
C7_7 B1_7 C1_9 C2_9 42.3(4) . . . . ?
N1_7 B1_7 C1_9 C2_9 -76.5(3) . . . . ?
C1_13 B1_7 C1_9 C2_9 159.5(2) . . . . ?
C7_71 B1_71 C1_9 C6_9 -18.0(13) . . . . ?
N1_71 B1_71 C1_9 C6_9 103.1(5) . . . . ?
C1_131 B1_71 C1_9 C6_9 -148.7(9) . . . . ?
C7_71 B1_71 C1_9 C2_9 162.8(6) . . . . ?
N1_71 B1_71 C1_9 C2_9 -76.0(9) . . . . ?
C1_131 B1_71 C1_9 C2_9 32.2(12) . . . . ?
C6_9 C1_9 C2_9 C3_9 -0.7(4) . . . . ?
B1_7 C1_9 C2_9 C3_9 176.5(3) . . . . ?
B1_71 C1_9 C2_9 C3_9 178.5(8) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.1(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.5(4) . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.5(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.7(3) . . . . ?
B1_7 C1_9 C6_9 C5_9 -176.3(3) . . . . ?
B1_71 C1_9 C6_9 C5_9 -178.5(7) . . . . ?
C4_9 C5_9 C6_9 C1_9 -0.2(4) . . . . ?
N2_7 N1_7 C1_10 C2_10 119.7(3) . . . . ?
B1_7 N1_7 C1_10 C2_10 -72.6(3) . . . . ?
N2_7 N1_7 C1_10 C6_10 -61.2(3) . . . . ?
B1_7 N1_7 C1_10 C6_10 106.5(3) . . . . ?
N2_71 N1_71 C1_10 C2_10 73.8(9) . . . . ?
B1_71 N1_71 C1_10 C2_10 -78.6(7) . . . . ?
N2_71 N1_71 C1_10 C6_10 -106.5(8) . . . . ?
B1_71 N1_71 C1_10 C6_10 101.1(6) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.5(3) . . . . ?
N1_7 C1_10 C2_10 C3_10 179.6(2) . . . . ?
N1_71 C1_10 C2_10 C3_10 -179.8(5) . . . . ?
C6_10 C1_10 C2_10 C7_10 178.3(2) . . . . ?
N1_7 C1_10 C2_10 C7_10 -2.5(4) . . . . ?
N1_71 C1_10 C2_10 C7_10 -2.0(6) . . . . ?
C1_10 C2_10 C3_10 C4_10 0.8(4) . . . . ?
C7_10 C2_10 C3_10 C4_10 -177.2(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 -1.1(4) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.2(4) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1.4(3) . . . . ?
N1_7 C1_10 C6_10 C5_10 179.5(2) . . . . ?
N1_71 C1_10 C6_10 C5_10 179.0(6) . . . . ?
C2_10 C1_10 C6_10 C8_10 176.4(2) . . . . ?
N1_7 C1_10 C6_10 C8_10 -2.7(3) . . . . ?
N1_71 C1_10 C6_10 C8_10 -3.2(7) . . . . ?
C4_10 C5_10 C6_10 C1_10 1.0(4) . . . . ?
C4_10 C5_10 C6_10 C8_10 -176.8(2) . . . . ?
N2_8 N1_8 C1_11 C2_11 120.3(8) . . . . ?
B1_8 N1_8 C1_11 C2_11 -72.8(11) . . . . ?
N2_8 N1_8 C1_11 C6_11 -60.6(10) . . . . ?
B1_8 N1_8 C1_11 C6_11 106.4(8) . . . . ?
N1_8 C1_11 C2_11 C3_11 178.2(8) . . . . ?
C6_11 C1_11 C2_11 C3_11 -1.0(10) . . . . ?
N1_8 C1_11 C2_11 C7_11 -3.2(12) . . . . ?
C6_11 C1_11 C2_11 C7_11 177.7(6) . . . . ?
C1_11 C2_11 C3_11 C4_11 3.6(8) . . . . ?
C7_11 C2_11 C3_11 C4_11 -175.1(4) . . . . ?
C2_11 C3_11 C4_11 C5_11 -2.9(6) . . . . ?
C3_11 C4_11 C5_11 C6_11 -0.3(6) . . . . ?
C4_11 C5_11 C6_11 C1_11 2.8(7) . . . . ?
C4_11 C5_11 C6_11 C8_11 -174.5(4) . . . . ?
C2_11 C1_11 C6_11 C5_11 -2.2(10) . . . . ?
N1_8 C1_11 C6_11 C5_11 178.6(7) . . . . ?
C2_11 C1_11 C6_11 C8_11 175.0(6) . . . . ?
N1_8 C1_11 C6_11 C8_11 -4.2(11) . . . . ?
N2_81 N1_81 C1_119 C6_119 -109(4) . . . . ?
B1_81 N1_81 C1_119 C6_119 88(5) . . . . ?
N2_81 N1_81 C1_119 C2_119 75(4) . . . . ?
B1_81 N1_81 C1_119 C2_119 -87(4) . . . . ?
C6_119 C1_119 C2_119 C7_119 -178(3) . . . . ?
N1_81 C1_119 C2_119 C7_119 -3(5) . . . . ?
C6_119 C1_119 C2_119 C3_119 9(5) . . . . ?
N1_81 C1_119 C2_119 C3_119 -175(3) . . . . ?
C1_119 C2_119 C3_119 C4_119 -7(4) . . . . ?
C7_119 C2_119 C3_119 C4_119 179(2) . . . . ?
C2_119 C3_119 C4_119 C5_119 4(3) . . . . ?
C3_119 C4_119 C5_119 C6_119 -1(3) . . . . ?
C2_119 C1_119 C6_119 C5_119 -7(5) . . . . ?
N1_81 C1_119 C6_119 C5_119 179(3) . . . . ?
C2_119 C1_119 C6_119 C8_119 172(3) . . . . ?
N1_81 C1_119 C6_119 C8_119 -2(5) . . . . ?
C4_119 C5_119 C6_119 C1_119 2(3) . . . . ?
C4_119 C5_119 C6_119 C8_119 -177.1(18) . . . . ?
C7_8 B1_8 C1_12 C6_12 48.8(6) . . . . ?
N1_8 B1_8 C1_12 C6_12 -72.0(5) . . . . ?
C1_14 B1_8 C1_12 C6_12 165.4(4) . . . . ?
C7_8 B1_8 C1_12 C2_12 -135.4(4) . . . . ?
N1_8 B1_8 C1_12 C2_12 103.7(4) . . . . ?
C1_14 B1_8 C1_12 C2_12 -18.9(7) . . . . ?
C7_81 B1_81 C1_12 C6_12 170(2) . . . . ?
N1_81 B1_81 C1_12 C6_12 -69(2) . . . . ?
C1_141 B1_81 C1_12 C6_12 37(3) . . . . ?
C7_81 B1_81 C1_12 C2_12 -12(4) . . . . ?
N1_81 B1_81 C1_12 C2_12 108.1(19) . . . . ?
C1_141 B1_81 C1_12 C2_12 -146.0(13) . . . . ?
C6_12 C1_12 C2_12 C3_12 -0.2(4) . . . . ?
B1_8 C1_12 C2_12 C3_12 -176.0(4) . . . . ?
B1_81 C1_12 C2_12 C3_12 -177.9(15) . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.4(4) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.4(4) . . . . ?
C3_12 C4_12 C5_12 C6_12 0.1(4) . . . . ?
C2_12 C1_12 C6_12 C5_12 0.7(4) . . . . ?
B1_8 C1_12 C6_12 C5_12 176.8(4) . . . . ?
B1_81 C1_12 C6_12 C5_12 178.2(17) . . . . ?
C4_12 C5_12 C6_12 C1_12 -0.7(4) . . . . ?
C5_51 O1_51 Li1_15 O1_31 138.5(15) . . . . ?
C2_51 O1_51 Li1_15 O1_31 -46(2) . . . . ?
C5_51 O1_51 Li1_15 O1_61 44(2) . . . . ?
C2_51 O1_51 Li1_15 O1_61 -140(2) . . . . ?
C5_51 O1_51 Li1_15 N2_81 -100.1(17) . . . . ?
C2_51 O1_51 Li1_15 N2_81 76(2) . . . . ?
C5_21 O1_21 Li1_16 O1_41 -148(2) . . . . ?
C2_21 O1_21 Li1_16 O1_41 40(2) . . . . ?
C5_21 O1_21 Li1_16 O1_111 98(3) . . . . ?
C2_21 O1_21 Li1_16 O1_111 -74(2) . . . . ?
C5_21 O1_21 Li1_16 N2_71 -49(2) . . . . ?
C2_21 O1_21 Li1_16 N2_71 138(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_4OTMS
_database_code_depnum_ccdc_archive 'CCDC 2453531'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6d (K.Radacki, 2005-25)'
_audit_creation_date             2025-04-15
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C17 H21 B N2 O Si'
_chemical_formula_sum            'C17 H21 B N2 O Si'
_chemical_formula_weight         308.26
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   10.4615(2)
_cell_length_b                   14.0366(3)
_cell_length_c                   12.1057(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.153(2)
_cell_angle_gamma                90
_cell_volume                     1715.84(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18422
_cell_measurement_theta_min      3.8090
_cell_measurement_theta_max      73.7300

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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
3 3 -7 0.1790
2 9 1 0.2031
0 6 6 0.1451
-3 -6 6 0.1118
-5 -4 4 0.1518
5 5 -4 0.2440
3 -7 -4 0.1764
-2 8 1 0.1656
7 0 -3 0.2118
4 -7 -2 0.1587
2 9 -1 0.2109
-3 3 -5 0.0270
4 -3 5 0.0314
0 -3 -7 0.1369
4 0 -8 0.1957
3 -3 6 0.0149

_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.931
_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     65.00 111.00   0.50    0.05    --   58.55  27.00  46.00   92
  2  ω     78.00 124.00   0.50    0.05    --   71.30  27.00  46.00   92
  3  ω     89.00 135.00   0.50    0.05    --   82.28  27.00  46.00   92
  4  ω     76.00 116.00   0.50    0.05    --   64.93  39.00 172.50   80
  5  ω     46.00 133.00   0.50    0.05    --   82.28  15.00 150.00  174
  6  ω     16.00  66.00   0.50    0.05    --   58.55 -95.00 150.00  100
  7  ω     41.00  92.00   0.50    0.05    --   85.25-100.00 -15.63  102
  8  ω     37.00  93.00   0.50    0.05    --   82.28-112.00 -30.00  112
  9  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 -30.00  100
 10  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 -90.00  100
 11  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00-150.00  100
 12  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00-180.00  100
 13  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00-120.00  100
 14  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00  60.00  100
 15  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00  90.00  100
 16  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 120.00  100
 17  ω     40.00  90.00   0.50    0.05    --   82.28 -95.00 150.00  100
 18  ω    -92.00 -35.00   0.50    0.05    --  -79.50 102.00  13.25  114
 19  ω    -99.00 -32.00   0.50    0.05    --  -79.50 121.00  93.82  134
 20  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00 -30.00  124
 21  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00  60.00  124
 22  ω    -92.00 -35.00   0.50    0.05    --  -79.50 102.00  13.25  114
 23  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00-120.00  124
 24  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00-180.00  124
 25  ω    -43.00 -16.00   0.50    0.05    --  -14.00 129.00-146.03   54
 26  ω    -99.00 -64.00   0.50    0.05    --  -50.00 -48.00 -79.42   70
 27  ω    -94.00 -59.00   0.50    0.05    --  -46.00 -52.00  19.64   70
 28  ω    -94.00 -59.00   0.50    0.05    --  -46.00 -51.00  96.26   70
 29  ω    -99.00 -64.00   0.50    0.05    --  -50.00 -48.00 127.83   70
 30  ω    -74.00 -39.00   0.50    0.05    --  -26.00 -51.00  39.52   70
 31  ω    -86.00 -51.00   0.50    0.05    --  -38.00 -52.00 -38.18   70
 32  ω    -54.00 -26.00   0.50    0.05    --  -14.00 -59.00-175.46   56
 33  ω   -122.00 -76.00   0.50    0.05    --  -69.61 -27.00-115.00   92
 34  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00-106.11   68
 35  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00-145.66   68
 36  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00 -67.64   68
 37  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00  16.81   60
 38  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00  41.21   70
 39  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00 178.00   70
 40  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -48.00 177.63   70
 41  ω   -127.00 -92.00   0.50    0.05    --  -79.50 -54.00 161.18   70
 42  ω   -129.00 -93.00   0.50    0.05    --  -79.50 -48.00 124.98   72
 43  ω   -110.00 -75.00   0.50    0.05    --  -62.00 -52.00  72.71   70
 44  ω   -130.00 -89.00   0.50    0.05    --  -78.00 -35.00 -52.26   82
 45  ω   -124.00 -86.00   0.50    0.05    --  -74.00 -43.00 -53.26   76
 46  ω   -113.00 -67.00   0.50    0.05    --  -60.24 -27.00-115.00   92
 47  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00-142.83   70
 48  ω   -129.00 -83.00   0.50    0.05    --  -76.45 -27.00-115.00   92
 49  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00-126.98   70
 50  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00 -40.79   68
 51  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00 -70.55   68
 52  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00-118.43   68
 53  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00-155.39   66
 54  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00-135.26   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1392454000
_diffrn_orient_matrix_UB_12      0.0316658000
_diffrn_orient_matrix_UB_13      -0.0678184000
_diffrn_orient_matrix_UB_21      0.0355262000
_diffrn_orient_matrix_UB_22      -0.0224291000
_diffrn_orient_matrix_UB_23      -0.1130265000
_diffrn_orient_matrix_UB_31      -0.0511204000
_diffrn_orient_matrix_UB_32      -0.1026729000
_diffrn_orient_matrix_UB_33      0.0034473000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            33041
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.379
_diffrn_reflns_theta_max         74.701
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3443
_reflns_number_gt                3050
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          none
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0544P)²+0.5113P] 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         3443
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.044
_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
N1_1 N 0.21279(11) 0.43605(8) 0.52800(10) 0.0229(2) Uani 1 1 d . . . . .
C1_1 C 0.13292(13) 0.31910(9) 0.62799(12) 0.0256(3) Uani 1 1 d . . . . .
B1_1 B 0.28626(14) 0.48537(11) 0.62758(14) 0.0236(3) Uani 1 1 d . . . . .
N2_1 N 0.13499(11) 0.35560(8) 0.52955(10) 0.0252(3) Uani 1 1 d . . . . .
C2_1 C 0.20408(13) 0.35714(10) 0.73876(12) 0.0254(3) Uani 1 1 d . . . . .
C3_1 C 0.19844(14) 0.31250(10) 0.84179(13) 0.0296(3) Uani 1 1 d . . . . .
H3_1 H 0.149238 0.255347 0.839771 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.26417(15) 0.35170(12) 0.94517(13) 0.0338(3) Uani 1 1 d . . . . .
H4_1 H 0.260943 0.320942 1.014292 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.33569(15) 0.43640(12) 0.94948(13) 0.0337(3) Uani 1 1 d . . . . .
H5_1 H 0.379075 0.463795 1.021243 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.34311(14) 0.48013(11) 0.84912(12) 0.0292(3) Uani 1 1 d . . . . .
H6_1 H 0.392345 0.537407 0.852477 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.27880(13) 0.44106(10) 0.74208(12) 0.0247(3) Uani 1 1 d . . . . .
C8_1 C 0.20319(13) 0.46700(9) 0.41286(11) 0.0231(3) Uani 1 1 d . . . . .
C9_1 C 0.08058(14) 0.48576(10) 0.33895(12) 0.0265(3) Uani 1 1 d . . . . .
H9_1 H 0.002550 0.478776 0.364399 0.032 Uiso 1 1 calc R U . . .
C10_1 C 0.07173(15) 0.51480(10) 0.22760(13) 0.0304(3) Uani 1 1 d . . . . .
H10_1 H -0.012531 0.527114 0.176718 0.036 Uiso 1 1 calc R U . . .
C11_1 C 0.18573(15) 0.52592(10) 0.19026(12) 0.0308(3) Uani 1 1 d . . . . .
H11_1 H 0.179718 0.545880 0.114091 0.037 Uiso 1 1 calc R U . . .
C12_1 C 0.30822(15) 0.50764(11) 0.26506(13) 0.0322(3) Uani 1 1 d . . . . .
H12_1 H 0.386385 0.515637 0.240029 0.039 Uiso 1 1 calc R U . . .
C13_1 C 0.31768(14) 0.47774(10) 0.37632(12) 0.0287(3) Uani 1 1 d . . . . .
H13_1 H 0.401823 0.464731 0.427034 0.034 Uiso 1 1 calc R U . . .
C14_1 C 0.04839(16) 0.23149(11) 0.62126(14) 0.0342(3) Uani 1 1 d . . . . .
H14A_1 H 0.103135 0.178423 0.659736 0.051 Uiso 1 1 calc R U . . .
H14B_1 H 0.009275 0.215031 0.540837 0.051 Uiso 1 1 calc R U . . .
H14C_1 H -0.022318 0.243951 0.658829 0.051 Uiso 1 1 calc R U . . .
C1_2 C 0.34679(19) 0.74039(13) 0.50168(15) 0.0460(4) Uani 1 1 d . . . . .
H1A_2 H 0.337325 0.809269 0.510139 0.069 Uiso 1 1 calc R U . . .
H1B_2 H 0.271989 0.716455 0.441305 0.069 Uiso 1 1 calc R U . . .
H1C_2 H 0.429687 0.727175 0.481207 0.069 Uiso 1 1 calc R U . . .
Si1_2 Si 0.34935(4) 0.68047(3) 0.63837(3) 0.02539(12) Uani 1 1 d . . . . .
O1_2 O 0.35761(9) 0.56488(7) 0.61737(8) 0.0257(2) Uani 1 1 d . . . . .
C2_2 C 0.19614(14) 0.70403(11) 0.68421(13) 0.0309(3) Uani 1 1 d . . . . .
H2A_2 H 0.190495 0.772132 0.700119 0.046 Uiso 1 1 calc R U . . .
H2B_2 H 0.198349 0.667340 0.753557 0.046 Uiso 1 1 calc R U . . .
H2C_2 H 0.118746 0.685036 0.623120 0.046 Uiso 1 1 calc R U . . .
C3_2 C 0.49949(15) 0.71796(11) 0.74960(14) 0.0345(3) Uani 1 1 d . . . . .
H3A_2 H 0.496987 0.786995 0.760974 0.052 Uiso 1 1 calc R U . . .
H3B_2 H 0.578694 0.701398 0.724838 0.052 Uiso 1 1 calc R U . . .
H3C_2 H 0.501985 0.685277 0.821669 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
N1_1 N2_1 1.3950(15) . ?
N1_1 B1_1 1.4279(19) . ?
N1_1 C8_1 1.4381(17) . ?
C1_1 N2_1 1.3025(18) . ?
C1_1 C2_1 1.455(2) . ?
C1_1 C14_1 1.5044(19) . ?
B1_1 O1_2 1.3662(18) . ?
B1_1 C7_1 1.540(2) . ?
C2_1 C7_1 1.4084(19) . ?
C2_1 C3_1 1.411(2) . ?
C3_1 C4_1 1.375(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.399(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.381(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.406(2) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.3839(19) . ?
C8_1 C13_1 1.3892(19) . ?
C9_1 C10_1 1.388(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.390(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.386(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.389(2) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C1_2 Si1_2 1.8501(17) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
Si1_2 O1_2 1.6481(10) . ?
Si1_2 C2_2 1.8577(15) . ?
Si1_2 C3_2 1.8578(16) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 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
N2_1 N1_1 B1_1 124.62(11) . . ?
N2_1 N1_1 C8_1 111.37(10) . . ?
B1_1 N1_1 C8_1 123.89(11) . . ?
N2_1 C1_1 C2_1 124.90(12) . . ?
N2_1 C1_1 C14_1 114.97(13) . . ?
C2_1 C1_1 C14_1 120.13(12) . . ?
O1_2 B1_1 N1_1 120.39(13) . . ?
O1_2 B1_1 C7_1 124.67(13) . . ?
N1_1 B1_1 C7_1 114.93(12) . . ?
C1_1 N2_1 N1_1 118.69(11) . . ?
C7_1 C2_1 C3_1 119.83(13) . . ?
C7_1 C2_1 C1_1 118.68(12) . . ?
C3_1 C2_1 C1_1 121.49(13) . . ?
C4_1 C3_1 C2_1 120.01(14) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.62(14) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 119.83(14) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C7_1 120.93(14) . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C7_1 C6_1 H6_1 119.5 . . ?
C6_1 C7_1 C2_1 118.74(13) . . ?
C6_1 C7_1 B1_1 123.20(13) . . ?
C2_1 C7_1 B1_1 118.06(12) . . ?
C9_1 C8_1 C13_1 120.26(13) . . ?
C9_1 C8_1 N1_1 120.15(12) . . ?
C13_1 C8_1 N1_1 119.59(12) . . ?
C8_1 C9_1 C10_1 119.94(13) . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.24(14) . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C12_1 C11_1 C10_1 119.48(13) . . ?
C12_1 C11_1 H11_1 120.3 . . ?
C10_1 C11_1 H11_1 120.3 . . ?
C11_1 C12_1 C13_1 120.57(13) . . ?
C11_1 C12_1 H12_1 119.7 . . ?
C13_1 C12_1 H12_1 119.7 . . ?
C8_1 C13_1 C12_1 119.51(13) . . ?
C8_1 C13_1 H13_1 120.2 . . ?
C12_1 C13_1 H13_1 120.2 . . ?
C1_1 C14_1 H14A_1 109.5 . . ?
C1_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C1_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
Si1_2 C1_2 H1A_2 109.5 . . ?
Si1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
Si1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
O1_2 Si1_2 C1_2 107.38(7) . . ?
O1_2 Si1_2 C2_2 107.78(6) . . ?
C1_2 Si1_2 C2_2 111.98(8) . . ?
O1_2 Si1_2 C3_2 108.79(6) . . ?
C1_2 Si1_2 C3_2 109.35(8) . . ?
C2_2 Si1_2 C3_2 111.41(7) . . ?
B1_1 O1_2 Si1_2 137.59(9) . . ?
Si1_2 C2_2 H2A_2 109.5 . . ?
Si1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
Si1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
Si1_2 C3_2 H3A_2 109.5 . . ?
Si1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
Si1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

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
N2_1 N1_1 B1_1 O1_2 -178.63(11) . . . . ?
C8_1 N1_1 B1_1 O1_2 -2.8(2) . . . . ?
N2_1 N1_1 B1_1 C7_1 2.18(18) . . . . ?
C8_1 N1_1 B1_1 C7_1 178.04(11) . . . . ?
C2_1 C1_1 N2_1 N1_1 1.44(19) . . . . ?
C14_1 C1_1 N2_1 N1_1 -178.91(11) . . . . ?
B1_1 N1_1 N2_1 C1_1 -3.47(19) . . . . ?
C8_1 N1_1 N2_1 C1_1 -179.79(11) . . . . ?
N2_1 C1_1 C2_1 C7_1 1.7(2) . . . . ?
C14_1 C1_1 C2_1 C7_1 -177.91(12) . . . . ?
N2_1 C1_1 C2_1 C3_1 -178.97(13) . . . . ?
C14_1 C1_1 C2_1 C3_1 1.4(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.0(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.33(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.8(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.5(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.5(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.3(2) . . . . ?
C5_1 C6_1 C7_1 B1_1 -178.54(13) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.0(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 177.36(12) . . . . ?
C3_1 C2_1 C7_1 B1_1 177.84(12) . . . . ?
C1_1 C2_1 C7_1 B1_1 -2.83(18) . . . . ?
O1_2 B1_1 C7_1 C6_1 1.7(2) . . . . ?
N1_1 B1_1 C7_1 C6_1 -179.17(12) . . . . ?
O1_2 B1_1 C7_1 C2_1 -178.11(12) . . . . ?
N1_1 B1_1 C7_1 C2_1 1.04(18) . . . . ?
N2_1 N1_1 C8_1 C9_1 54.67(15) . . . . ?
B1_1 N1_1 C8_1 C9_1 -121.67(14) . . . . ?
N2_1 N1_1 C8_1 C13_1 -125.20(13) . . . . ?
B1_1 N1_1 C8_1 C13_1 58.45(18) . . . . ?
C13_1 C8_1 C9_1 C10_1 0.4(2) . . . . ?
N1_1 C8_1 C9_1 C10_1 -179.43(12) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.6(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.1(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.5(2) . . . . ?
C9_1 C8_1 C13_1 C12_1 0.1(2) . . . . ?
N1_1 C8_1 C13_1 C12_1 180.00(12) . . . . ?
C11_1 C12_1 C13_1 C8_1 -0.6(2) . . . . ?
N1_1 B1_1 O1_2 Si1_2 109.65(15) . . . . ?
C7_1 B1_1 O1_2 Si1_2 -71.25(19) . . . . ?
C1_2 Si1_2 O1_2 B1_1 -123.08(15) . . . . ?
C2_2 Si1_2 O1_2 B1_1 -2.26(16) . . . . ?
C3_2 Si1_2 O1_2 B1_1 118.68(14) . . . . ?


####################################################################### 
# 
# 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_2OH
_database_code_depnum_ccdc_archive 'CCDC 2453532'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4z (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-20
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C15 H15 B N2 O'
_chemical_formula_sum            'C15 H15 B N2 O'
_chemical_formula_weight         250.10
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      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                   11.0957(2)
_cell_length_b                   10.40610(10)
_cell_length_c                   12.2828(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.670(2)
_cell_angle_gamma                90
_cell_volume                     1351.30(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15677
_cell_measurement_theta_min      4.6900
_cell_measurement_theta_max      73.2930

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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
-6 1 5 0.0416
4 6 0 0.0296
-2 -6 -2 0.0505
3 -6 -3 0.0197
-3 6 3 0.0263
6 3 1 0.0570
-6 -2 0 0.0858
3 6 -3 0.0130
-2 -6 1 0.0423
2 0 6 0.1163

_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.970
_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     37.00  93.00   0.50    0.07    --   82.26-112.00-180.00  112
  2  ω     37.00  93.00   0.50    0.07    --   82.26-112.00-150.00  112
  3  ω     46.00 133.00   0.50    0.07    --   82.26  15.00-180.00  174
  4  ω     46.00 133.00   0.50    0.07    --   82.26  15.00 -60.00  174
  5  ω     46.00 133.00   0.50    0.07    --   82.26  15.00 120.00  174
  6  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00  30.00  100
  7  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00   0.00  100
  8  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00 -30.00  100
  9  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00 -90.00  100
 10  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00-120.00  100
 11  ω     30.00  77.00   0.50    0.07    --   71.23 -92.00-114.00   94
 12  ω     17.00  64.00   0.50    0.07    --   58.43 -92.00-114.00   94
 13  ω     41.00  88.00   0.50    0.07    --   82.26 -92.00-114.00   94
 14  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00 -60.00  100
 15  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00  90.00  100
 16  ω     40.00  90.00   0.50    0.07    --   82.26 -95.00 120.00  100
 17  ω    -50.00 -21.00   0.50    0.07    --  -10.00 -60.00  90.79   58
 18  ω    -90.00 -55.00   0.50    0.07    --  -42.00 -52.00 145.58   70
 19  ω    -54.00 -26.00   0.50    0.07    --  -14.00 -59.00 176.32   56
 20  ω    -99.00 -64.00   0.50    0.07    --  -50.00 -49.00  90.82   70
 21  ω    -95.00 -60.00   0.50    0.07    --  -46.00 -48.00  46.43   70
 22  ω    -54.00 -27.00   0.50    0.07    --  -14.00 -53.00  44.39   54
 23  ω    -54.00 -26.00   0.50    0.07    --  -14.00 -57.00 -48.12   56
 24  ω    -91.00 -56.00   0.50    0.07    --  -42.00 -47.00 -80.75   70
 25  ω    -78.00 -43.00   0.50    0.07    --  -30.00 -52.00-128.01   70
 26  ω   -100.00 -63.00   0.50    0.07    --  -50.00 -44.00-177.25   74
 27  ω   -125.00 -91.00   0.50    0.07    --  -79.50 -61.00-120.05   68
 28  ω   -126.00 -91.00   0.50    0.07    --  -79.50 -59.00-173.13   70
 29  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -52.00-110.22   70
 30  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -50.00 -70.85   70
 31  ω   -106.00 -71.00   0.50    0.07    --  -58.00 -52.00 -29.55   70
 32  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -49.00-165.10   70
 33  ω   -125.00 -90.00   0.50    0.07    --  -78.00 -56.00  34.05   70
 34  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -49.00  15.69   70
 35  ω   -115.00 -80.00   0.50    0.07    --  -66.00 -49.00  33.39   70
 36  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -49.00 147.96   70
 37  ω   -128.00 -93.00   0.50    0.07    --  -79.50 -51.00  79.29   70
 38  ω   -120.00 -83.00   0.50    0.07    --  -70.00 -45.00 167.95   74
 39  ω   -126.00 -92.00   0.50    0.07    --  -79.50 -57.00  48.68   68
 40  ω   -130.00 -92.00   0.50    0.07    --  -79.50 -42.00 101.55   76
 41  ω   -124.00 -86.00   0.50    0.07    --  -74.00 -42.00 124.69   76
 42  ω   -125.00 -86.00   0.50    0.07    --  -74.00 -40.00  -6.76   78
 43  ω   -130.00 -91.00   0.50    0.07    --  -79.50 -39.00 -36.44   78
 44  ω   -129.00 -93.00   0.50    0.07    --  -79.50 -48.00 -40.44   72
 45  ω   -111.00 -76.00   0.50    0.07    --  -62.00 -47.00 -72.59   70
 46  ω   -129.00 -92.00   0.50    0.07    --  -79.50 -45.00 -95.30   74
 47  ω   -126.00 -92.00   0.50    0.07    --  -79.50-123.00   1.09   68
 48  ω   -126.00 -92.00   0.50    0.07    --  -79.50-122.00  90.88   68
 49  ω   -126.00 -93.00   0.50    0.07    --  -79.50-121.00  45.42   66
 50  ω   -126.00 -92.00   0.50    0.07    --  -79.50-123.00 -59.38   68
 51  ω   -126.00 -93.00   0.50    0.07    --  -79.50-121.00 -98.38   66
 52  ω   -126.00 -92.00   0.50    0.07    --  -79.50-123.00-130.42   68
 53  ω    -82.00 -34.00   0.50    0.07    --  -76.35  92.00  -1.00   96
 54  ω    -97.00 -32.00   0.50    0.07    --  -78.00 114.00 112.85  130
 55  ω    -99.00 -32.00   0.50    0.07    --  -79.50 122.00  26.63  134
 56  ω    -92.00 -31.00   0.50    0.07    --  -76.35 112.00  60.00  122
 57  ω    -99.00 -32.00   0.50    0.07    --  -79.50 121.00  -3.59  134
 58  ω    -96.00 -23.00   0.50    0.07    --  -69.54 125.00 -90.00  146
 59  ω    -92.00 -31.00   0.50    0.07    --  -76.35 112.00-120.00  122
 60  ω    -92.00 -31.00   0.50    0.07    --  -76.35 112.00 -90.00  122
 61  ω    -97.00 -32.00   0.50    0.07    --  -78.00 114.00-165.90  130
 62  ω    -44.00 -12.00   0.50    0.07    --  -18.00 124.00 -98.30   64
 63  ω    -65.00 -18.00   0.50    0.07    --  -60.12  92.00  -1.00   94
 64  ω    -75.00 -28.00   0.50    0.07    --  -69.54  92.00  -1.00   94
 65  ω    -92.00 -53.00   0.50    0.07    --  -76.35 112.00 150.00   78
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1367351000
_diffrn_orient_matrix_UB_12      0.0412639000
_diffrn_orient_matrix_UB_13      -0.0630673000
_diffrn_orient_matrix_UB_21      -0.0415159000
_diffrn_orient_matrix_UB_22      -0.0432554000
_diffrn_orient_matrix_UB_23      0.1030978000
_diffrn_orient_matrix_UB_31      0.0283716000
_diffrn_orient_matrix_UB_32      0.1354562000
_diffrn_orient_matrix_UB_33      0.0522096000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            30836
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.709
_diffrn_reflns_theta_max         73.831
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2702
_reflns_number_gt                2213
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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)+(0.0606P)²+0.3595P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2702
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.046
_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
O1 O 0.28122(10) 0.19804(10) 0.37114(8) 0.0279(3) Uani 1 1 d . . . . .
H1A H 0.2836(18) 0.1864(6) 0.3017(17) 0.042 Uiso 1 1 calc R U . . .
N1 N 0.24015(11) 0.42036(11) 0.30152(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.17428(13) 0.57598(14) 0.40441(11) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.147764 0.661829 0.410219 0.029 Uiso 1 1 calc R U . . .
C2 C 0.17886(12) 0.49094(14) 0.49858(11) 0.0215(3) Uani 1 1 d . . . . .
B2 B 0.24757(15) 0.32090(15) 0.38347(13) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.14595(13) 0.53587(15) 0.59388(11) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.121605 0.622923 0.597389 0.030 Uiso 1 1 calc R U . . .
C4 C 0.14929(14) 0.45275(15) 0.68197(12) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.127559 0.482713 0.746635 0.033 Uiso 1 1 calc R U . . .
C5 C 0.18458(15) 0.32425(15) 0.67667(12) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.186305 0.267338 0.737603 0.034 Uiso 1 1 calc R U . . .
C6 C 0.21699(14) 0.27972(14) 0.58296(12) 0.0265(3) Uani 1 1 d . . . . .
H6 H 0.240861 0.192410 0.580108 0.032 Uiso 1 1 calc R U . . .
C7 C 0.21485(13) 0.36269(13) 0.49209(11) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.26980(13) 0.40487(13) 0.19577(11) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.39398(13) 0.42491(13) 0.19520(11) 0.0230(3) Uani 1 1 d . . . . .
C10 C 0.41867(14) 0.41863(14) 0.09065(12) 0.0258(3) Uani 1 1 d . . . . .
H10 H 0.502459 0.431473 0.087882 0.031 Uiso 1 1 calc R U . . .
C11 C 0.32217(15) 0.39382(14) -0.00949(12) 0.0268(3) Uani 1 1 d . . . . .
H11 H 0.339854 0.391543 -0.080445 0.032 Uiso 1 1 calc R U . . .
C12 C 0.20024(14) 0.37240(14) -0.00616(11) 0.0257(3) Uani 1 1 d . . . . .
H12 H 0.135067 0.354265 -0.075017 0.031 Uiso 1 1 calc R U . . .
C13 C 0.17168(13) 0.37704(13) 0.09648(11) 0.0223(3) Uani 1 1 d . . . . .
C14 C 0.03928(14) 0.35547(16) 0.10090(13) 0.0304(4) Uani 1 1 d . . . . .
H14A H -0.016794 0.338006 0.023735 0.046 Uiso 1 1 calc R U . . .
H14B H 0.009926 0.432392 0.131323 0.046 Uiso 1 1 calc R U . . .
H14C H 0.038394 0.281946 0.150507 0.046 Uiso 1 1 calc R U . . .
C15 C 0.49722(14) 0.45598(16) 0.30395(13) 0.0317(4) Uani 1 1 d . . . . .
H15A H 0.575703 0.474936 0.286161 0.048 Uiso 1 1 calc R U . . .
H15B H 0.510618 0.382245 0.355896 0.048 Uiso 1 1 calc R U . . .
H15C H 0.472469 0.530954 0.340485 0.048 Uiso 1 1 calc R U . . .
N2 N 0.20288(11) 0.54634(11) 0.31281(10) 0.0230(3) Uani 1 1 d . . . . .


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
O1 B2 1.3532(19) . ?
O1 H1A 0.87(2) . ?
N1 N2 1.3941(16) . ?
N1 B2 1.4285(19) . ?
N1 C8 1.4425(16) . ?
C1 N2 1.2955(17) . ?
C1 C2 1.4450(19) . ?
C1 H1 0.9500 . ?
C2 C7 1.402(2) . ?
C2 C3 1.4077(19) . ?
B2 C7 1.5476(19) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.3958(19) . ?
C8 C13 1.3966(19) . ?
C9 C10 1.3936(19) . ?
C9 C15 1.507(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3910(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.503(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
B2 O1 H1A 109.5 . . ?
N2 N1 B2 124.51(11) . . ?
N2 N1 C8 110.50(10) . . ?
B2 N1 C8 124.98(11) . . ?
N2 C1 C2 126.23(13) . . ?
N2 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C7 C2 C3 120.91(13) . . ?
C7 C2 C1 118.61(12) . . ?
C3 C2 C1 120.48(13) . . ?
O1 B2 N1 124.37(13) . . ?
O1 B2 C7 120.45(12) . . ?
N1 B2 C7 115.17(13) . . ?
C4 C3 C2 119.53(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.30(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.30(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.54(14) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 118.42(13) . . ?
C2 C7 B2 117.51(12) . . ?
C6 C7 B2 124.06(13) . . ?
C9 C8 C13 122.39(12) . . ?
C9 C8 N1 118.89(12) . . ?
C13 C8 N1 118.63(12) . . ?
C10 C9 C8 117.91(13) . . ?
C10 C9 C15 121.17(13) . . ?
C8 C9 C15 120.89(12) . . ?
C11 C10 C9 120.72(13) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.13(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.99(13) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 117.84(13) . . ?
C12 C13 C14 121.43(13) . . ?
C8 C13 C14 120.72(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N2 N1 117.94(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C7 -1.4(2) . . . . ?
N2 C1 C2 C3 179.56(14) . . . . ?
N2 N1 B2 O1 178.54(12) . . . . ?
C8 N1 B2 O1 -1.4(2) . . . . ?
N2 N1 B2 C7 -1.94(19) . . . . ?
C8 N1 B2 C7 178.15(11) . . . . ?
C7 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 179.11(13) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C3 C2 C7 C6 0.2(2) . . . . ?
C1 C2 C7 C6 -178.88(12) . . . . ?
C3 C2 C7 B2 179.11(12) . . . . ?
C1 C2 C7 B2 0.06(19) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C5 C6 C7 B2 -179.05(13) . . . . ?
O1 B2 C7 C2 -179.04(13) . . . . ?
N1 B2 C7 C2 1.42(18) . . . . ?
O1 B2 C7 C6 -0.2(2) . . . . ?
N1 B2 C7 C6 -179.71(13) . . . . ?
N2 N1 C8 C9 90.97(14) . . . . ?
B2 N1 C8 C9 -89.11(17) . . . . ?
N2 N1 C8 C13 -85.67(14) . . . . ?
B2 N1 C8 C13 94.24(16) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
N1 C8 C9 C10 -175.42(12) . . . . ?
C13 C8 C9 C15 179.43(13) . . . . ?
N1 C8 C9 C15 2.9(2) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C15 C9 C10 C11 -178.02(14) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C11 C12 C13 C8 0.4(2) . . . . ?
C11 C12 C13 C14 179.27(14) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
N1 C8 C13 C12 175.05(12) . . . . ?
C9 C8 C13 C14 179.70(13) . . . . ?
N1 C8 C13 C14 -3.78(19) . . . . ?
C2 C1 N2 N1 1.0(2) . . . . ?
B2 N1 N2 C1 0.8(2) . . . . ?
C8 N1 N2 C1 -179.28(12) . . . . ?


####################################################################### 
# 
# 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 2453634'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-02
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C38 H28 B2 N4'
_chemical_formula_sum            'C38 H28 B2 N4'
_chemical_formula_weight         562.26
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           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                   16.5211(3)
_cell_length_b                   12.6459(2)
_cell_length_c                   15.0585(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.305(2)
_cell_angle_gamma                90
_cell_volume                     2910.68(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12444
_cell_measurement_theta_min      4.5050
_cell_measurement_theta_max      73.5340

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.937
_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
-5 7 2 0.0225
4 -7 -4 0.0164
3 3 7 0.0312
0 -7 4 0.0158
10 0 -7 0.0283
-9 -1 8 0.0287
-7 -6 3 0.0096
4 -8 0 0.0122
-4 -7 -2 0.0111
-1 8 -2 0.0115
10 0 -2 0.0394
4 -5 -7 0.0228

_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.983
_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     54.00  85.00   0.50    5.22    --   38.00  50.00   3.00   62
  2  ω   -104.00 -73.00   0.50    5.22    --  -58.00 -52.00 129.73   62
  3  ω   -109.00 -78.00   0.50    5.22    --  -62.00 -48.00 -15.75   62
  4  ω   -110.00 -78.00   0.50    5.22    --  -62.00 -46.00-125.00   64
  5  ω   -109.00 -78.00   0.50    5.22    --  -62.00 -48.00-158.05   62
  6  ω   -113.00 -82.00   0.50    5.22    --  -66.00 -47.00 108.08   62
  7  ω   -115.00 -84.00   0.50    5.22    --  -70.00 -57.00  94.42   62
  8  ω    -95.00 -27.00   0.50    5.22    --  -71.83 125.00-120.00  136
  9  ω     33.00  79.00   0.50    5.22    --   73.49 -95.00  60.00   92
 10  ω   -122.00 -88.00   0.50    5.22    --  -74.00 -41.00  50.71   68
 11  ω   -123.00 -88.00   0.50    5.22    --  -74.00 -40.00 179.50   70
 12  ω   -119.00 -88.00   0.50    5.22    --  -74.00 -58.00 -44.60   62
 13  ω    -92.00 -33.00   0.50    5.22    --  -76.34 112.00 150.00  118
 14  ω   -124.00 -56.00   0.50    5.22    --  -76.34 -15.00 -30.00  136
 15  ω    -97.00 -36.00   0.50    5.22    --  -79.50 115.00 -86.40  122
 16  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00 -51.08  122
 17  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00  99.52  122
 18  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00-161.81  122
 19  ω   -124.00 -91.00   0.50    5.22    --  -79.50-124.00 136.80   66
 20  ω    -98.00 -35.00   0.50    5.22    --  -79.50 118.00 119.13  126
 21  ω    -97.00 -35.00   0.50    5.22    --  -79.50 116.00  58.45  124
 22  ω   -127.00 -96.00   0.50    5.22    --  -79.50 -47.00 -27.50   62
 23  ω   -128.00 -94.00   0.50    5.22    --  -79.50 -41.00 131.75   68
 24  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00 -12.01  122
 25  ω    -98.00 -35.00   0.50    5.22    --  -79.50 118.00 119.13  126
 26  ω   -128.00 -94.00   0.50    5.22    --  -79.50 -40.00-125.72   68
 27  ω   -125.00 -95.00   0.50    5.22    --  -79.50 -54.00-136.46   60
 28  ω   -125.00 -94.00   0.50    5.22    --  -79.50 -55.00 -56.57   62
 29  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00  33.71  122
 30  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00  33.71  122
 31  ω   -125.00 -90.00   0.50    5.22    --  -79.50-126.00  44.57   70
 32  ω    -97.00 -36.00   0.50    5.22    --  -79.50 114.00 -12.01  122
 33  ω   -127.00 -96.00   0.50    5.22    --  -79.50 -47.00 100.58   62
 34  ω     40.00  86.00   0.50    5.22    --   80.34 -95.00 150.00   92
 35  ω     40.00  86.00   0.50    5.22    --   80.34 -95.00  90.00   92
 36  ω     54.00 128.00   0.50    5.22    --   80.34  15.00   0.00  148
 37  ω     40.00  86.00   0.50    5.22    --   80.34 -95.00-150.00   92
 38  ω     37.00  92.00   0.50    5.22    --   80.34-112.00 -60.00  110
 39  ω     37.00  92.00   0.50    5.22    --   80.34-112.00-150.00  110
 40  ω     40.00  86.00   0.50    5.22    --   80.34 -95.00-120.00   92
 41  ω     54.00 128.00   0.50    5.22    --   80.34  15.00  90.00  148
 42  ω     43.00  90.00   0.50    5.22    --   83.50 -97.00  11.84   94
 43  ω    -54.00 -28.00   0.50    5.22    --  -14.00 -58.00  76.24   52
 44  ω    -31.00  -2.00   0.50    5.22    --  -18.00 107.00 -33.56   58
 45  ω    -68.00 -38.00   0.50    5.22    --  -22.00 -51.00 -81.17   60
 46  ω    -68.00 -37.00   0.50    5.22    --  -22.00 -52.00 135.90   62
 47  ω    -73.00 -42.00   0.50    5.22    --  -26.00 -49.00-131.32   62
 48  ω   -113.00 -82.00   0.50    5.22    --  -66.00 -47.00-100.30   62
 49  ω   -118.00 -85.00   0.50    5.22    --  -70.00 -42.00 152.96   66
 50  ω   -118.00 -88.00   0.50    5.22    --  -74.00 -59.00  79.67   60
 51  ω   -119.00 -89.00   0.50    5.22    --  -74.00 -55.00  43.37   60
 52  ω   -123.00 -88.00   0.50    5.22    --  -74.00 -40.00   7.55   70
 53  ω    -92.00 -33.00   0.50    5.22    --  -76.34 112.00-150.00  118
 54  ω    -99.00 -34.00   0.50    5.22    --  -79.50 122.00 -39.13  130
 55  ω   -127.00 -95.00   0.50    5.22    --  -79.50 -45.00 174.17   64
 56  ω   -100.00 -35.00   0.50    5.22    --  -79.50 124.00  -5.63  130
 57  ω     54.00 128.00   0.50    5.22    --   80.34  15.00-180.00  148
 58  ω     54.00 128.00   0.50    5.22    --   80.34  15.00 -60.00  148
 59  ω     54.00 128.00   0.50    5.22    --   80.34  15.00-120.00  148
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0507336000
_diffrn_orient_matrix_UB_12      0.0486954000
_diffrn_orient_matrix_UB_13      -0.0572969000
_diffrn_orient_matrix_UB_21      0.0668969000
_diffrn_orient_matrix_UB_22      0.0473726000
_diffrn_orient_matrix_UB_23      0.0931712000
_diffrn_orient_matrix_UB_31      0.0557652000
_diffrn_orient_matrix_UB_32      -0.1011175000
_diffrn_orient_matrix_UB_33      0.0161225000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            33905
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.538
_diffrn_reflns_theta_max         73.708
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2925
_reflns_number_gt                2399
_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 2018/2 (Sheldrick, 2018)'"
_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)+(0.0514P)²+1.4144P] 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         2925
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.157
_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 0.28127(9) 0.43688(12) 0.57664(10) 0.0346(3) Uani 1 1 d . . . . .
N2_1 N 0.39788(6) 0.37622(8) 0.72985(7) 0.0342(2) Uani 1 1 d . . . . .
C2_1 C 0.43740(7) 0.50020(10) 0.62768(8) 0.0337(3) Uani 1 1 d . . . . .
C3_1 C 0.50285(8) 0.56440(11) 0.61806(9) 0.0386(3) Uani 1 1 d . . . . .
H3_1 H 0.560692 0.561702 0.665118 0.046 Uiso 1 1 calc R U . . .
C4_1 C 0.48352(9) 0.63118(12) 0.54076(10) 0.0433(3) Uani 1 1 d . . . . .
H4_1 H 0.527531 0.676195 0.535513 0.052 Uiso 1 1 calc R U . . .
C5_1 C 0.39909(9) 0.63292(12) 0.46976(10) 0.0450(3) Uani 1 1 d . . . . .
H5_1 H 0.386115 0.678300 0.415837 0.054 Uiso 1 1 calc R U . . .
C6_1 C 0.33478(8) 0.56908(11) 0.47785(9) 0.0411(3) Uani 1 1 d . . . . .
H6_1 H 0.278039 0.569973 0.428494 0.049 Uiso 1 1 calc R U . . .
C7_1 C 0.35133(8) 0.50248(10) 0.55772(8) 0.0349(3) Uani 1 1 d . . . . .
N1_1 N 0.31140(6) 0.37936(9) 0.66454(7) 0.0334(2) Uani 1 1 d . . . . .
C1_1 C 0.45491(7) 0.43266(10) 0.71120(8) 0.0334(3) Uani 1 1 d . . . . .
C1_2 C 0.18217(8) 0.43424(11) 0.50681(9) 0.0359(3) Uani 1 1 d . . . . .
C2_2 C 0.13875(8) 0.34027(12) 0.46790(9) 0.0418(3) Uani 1 1 d . . . . .
H2_2 H 0.168636 0.274865 0.486888 0.050 Uiso 1 1 calc R U . . .
C3_2 C 0.05236(9) 0.34034(13) 0.40167(10) 0.0454(3) Uani 1 1 d . . . . .
H3_2 H 0.024676 0.275825 0.374162 0.055 Uiso 1 1 calc R U . . .
C4_2 C 0.00760(8) 0.43446(13) 0.37653(9) 0.0469(4) Uani 1 1 d . . . . .
H4_2 H -0.051220 0.434732 0.331649 0.056 Uiso 1 1 calc R U . . .
C5_2 C 0.04759(8) 0.52848(13) 0.41609(10) 0.0456(3) Uani 1 1 d . . . . .
H5_2 H 0.015735 0.592915 0.400229 0.055 Uiso 1 1 calc R U . . .
C6_2 C 0.13457(8) 0.52860(12) 0.47919(9) 0.0411(3) Uani 1 1 d . . . . .
H6_2 H 0.162335 0.593898 0.504107 0.049 Uiso 1 1 calc R U . . .
C1_3 C 0.25614(8) 0.32387(11) 0.70356(8) 0.0359(3) Uani 1 1 d . . . . .
C2_3 C 0.27322(9) 0.22020(12) 0.73244(10) 0.0457(3) Uani 1 1 d . . . . .
H2_3 H 0.318419 0.182192 0.721998 0.055 Uiso 1 1 calc R U . . .
C3_3 C 0.22290(10) 0.17194(13) 0.77738(11) 0.0521(4) Uani 1 1 d . . . . .
H3_3 H 0.234299 0.100557 0.798010 0.063 Uiso 1 1 calc R U . . .
C4_3 C 0.15695(9) 0.22641(13) 0.79220(10) 0.0475(4) Uani 1 1 d . . . . .
H4_3 H 0.124062 0.193127 0.824155 0.057 Uiso 1 1 calc R U . . .
C5_3 C 0.13888(9) 0.32821(13) 0.76095(10) 0.0448(3) Uani 1 1 d . . . . .
H5_3 H 0.092304 0.365195 0.769484 0.054 Uiso 1 1 calc R U . . .
C6_3 C 0.18856(8) 0.37765(12) 0.71671(9) 0.0408(3) Uani 1 1 d . . . . .
H6_3 H 0.176169 0.448697 0.695360 0.049 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_1 1.4242(17) . ?
B1_1 C7_1 1.5360(19) . ?
B1_1 C1_2 1.5751(17) . ?
N2_1 C1_1 1.2950(16) . ?
N2_1 N1_1 1.3941(13) . ?
C2_1 C3_1 1.4030(18) . ?
C2_1 C7_1 1.4126(16) . ?
C2_1 C1_1 1.4556(17) . ?
C3_1 C4_1 1.3740(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3991(19) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3760(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4075(18) . ?
C6_1 H6_1 0.9500 . ?
N1_1 C1_3 1.4418(15) . ?
C1_1 C1_1 1.504(2) 2_656 ?
C1_2 C2_2 1.3967(19) . ?
C1_2 C6_2 1.4026(19) . ?
C2_2 C3_2 1.3968(18) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.376(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.381(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3897(18) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.3765(19) . ?
C1_3 C6_3 1.3842(18) . ?
C2_3 C3_3 1.396(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.377(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.364(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3869(19) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?

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 C7_1 115.21(11) . . ?
N1_1 B1_1 C1_2 121.18(11) . . ?
C7_1 B1_1 C1_2 123.58(11) . . ?
C1_1 N2_1 N1_1 117.80(10) . . ?
C3_1 C2_1 C7_1 120.55(11) . . ?
C3_1 C2_1 C1_1 121.37(11) . . ?
C7_1 C2_1 C1_1 118.04(11) . . ?
C4_1 C3_1 C2_1 120.18(12) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 120.05(13) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.17(12) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C7_1 121.37(12) . . ?
C5_1 C6_1 H6_1 119.3 . . ?
C7_1 C6_1 H6_1 119.3 . . ?
C6_1 C7_1 C2_1 117.62(11) . . ?
C6_1 C7_1 B1_1 124.47(11) . . ?
C2_1 C7_1 B1_1 117.82(11) . . ?
N2_1 N1_1 B1_1 124.99(10) . . ?
N2_1 N1_1 C1_3 109.66(9) . . ?
B1_1 N1_1 C1_3 125.12(10) . . ?
N2_1 C1_1 C2_1 126.04(10) . . ?
N2_1 C1_1 C1_1 114.78(11) . 2_656 ?
C2_1 C1_1 C1_1 118.99(10) . 2_656 ?
C2_2 C1_2 C6_2 117.29(11) . . ?
C2_2 C1_2 B1_1 122.44(12) . . ?
C6_2 C1_2 B1_1 120.25(12) . . ?
C1_2 C2_2 C3_2 121.46(13) . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C4_2 C3_2 C2_2 119.58(14) . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C3_2 C4_2 C5_2 120.45(12) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.82(14) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C1_2 121.32(13) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C2_3 C1_3 C6_3 120.17(12) . . ?
C2_3 C1_3 N1_1 120.45(12) . . ?
C6_3 C1_3 N1_1 119.28(12) . . ?
C1_3 C2_3 C3_3 118.76(14) . . ?
C1_3 C2_3 H2_3 120.6 . . ?
C3_3 C2_3 H2_3 120.6 . . ?
C4_3 C3_3 C2_3 120.89(14) . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C5_3 C4_3 C3_3 119.95(14) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 119.94(14) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 C5_3 120.25(14) . . ?
C1_3 C6_3 H6_3 119.9 . . ?
C5_3 C6_3 H6_3 119.9 . . ?

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
C7_1 C2_1 C3_1 C4_1 0.72(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 -176.88(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.0(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.3(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.5(2) . . . . ?
C5_1 C6_1 C7_1 B1_1 174.03(13) . . . . ?
C3_1 C2_1 C7_1 C6_1 1.51(18) . . . . ?
C1_1 C2_1 C7_1 C6_1 179.18(11) . . . . ?
C3_1 C2_1 C7_1 B1_1 -175.26(12) . . . . ?
C1_1 C2_1 C7_1 B1_1 2.41(17) . . . . ?
N1_1 B1_1 C7_1 C6_1 -176.68(12) . . . . ?
C1_2 B1_1 C7_1 C6_1 1.6(2) . . . . ?
N1_1 B1_1 C7_1 C2_1 -0.15(17) . . . . ?
C1_2 B1_1 C7_1 C2_1 178.16(12) . . . . ?
C1_1 N2_1 N1_1 B1_1 2.55(17) . . . . ?
C1_1 N2_1 N1_1 C1_3 -172.15(11) . . . . ?
C7_1 B1_1 N1_1 N2_1 -2.47(18) . . . . ?
C1_2 B1_1 N1_1 N2_1 179.19(11) . . . . ?
C7_1 B1_1 N1_1 C1_3 171.43(11) . . . . ?
C1_2 B1_1 N1_1 C1_3 -6.92(19) . . . . ?
N1_1 N2_1 C1_1 C2_1 0.12(18) . . . . ?
N1_1 N2_1 C1_1 C1_1 174.98(9) . . . 2_656 ?
C3_1 C2_1 C1_1 N2_1 175.05(12) . . . . ?
C7_1 C2_1 C1_1 N2_1 -2.60(19) . . . . ?
C3_1 C2_1 C1_1 C1_1 0.39(17) . . . 2_656 ?
C7_1 C2_1 C1_1 C1_1 -177.27(11) . . . 2_656 ?
N1_1 B1_1 C1_2 C2_2 -58.29(17) . . . . ?
C7_1 B1_1 C1_2 C2_2 123.51(15) . . . . ?
N1_1 B1_1 C1_2 C6_2 123.52(14) . . . . ?
C7_1 B1_1 C1_2 C6_2 -54.69(17) . . . . ?
C6_2 C1_2 C2_2 C3_2 2.10(19) . . . . ?
B1_1 C1_2 C2_2 C3_2 -176.14(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.4(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.2(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -2.5(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.36(19) . . . . ?
B1_1 C1_2 C6_2 C5_2 178.65(12) . . . . ?
N2_1 N1_1 C1_3 C2_3 -56.08(15) . . . . ?
B1_1 N1_1 C1_3 C2_3 129.23(14) . . . . ?
N2_1 N1_1 C1_3 C6_3 120.32(12) . . . . ?
B1_1 N1_1 C1_3 C6_3 -54.36(17) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.8(2) . . . . ?
N1_1 C1_3 C2_3 C3_3 174.58(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.4(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.4(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.8(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.41(19) . . . . ?
N1_1 C1_3 C6_3 C5_3 -175.00(11) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.4(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_5OMe[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453533'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4u (K.Radacki, 2005-23)'
_audit_creation_date             2024-04-11
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C27 H24 B N2 O2, C16 H32 Li O4'
_chemical_formula_sum            'C43 H56 B Li N2 O6'
_chemical_formula_weight         714.64
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'
Li Li 0.0008 0.0003 '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      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                   18.5827(2)
_cell_length_b                   10.59080(10)
_cell_length_c                   21.2108(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.6840(10)
_cell_angle_gamma                90
_cell_volume                     3905.33(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44965
_cell_measurement_theta_min      2.5290
_cell_measurement_theta_max      74.8490

_exptl_crystal_description       block
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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 0.2080
2 1 2 0.2961
-2 -1 -2 0.4149
-7 -3 12 0.1345
0 5 9 0.2694
-11 0 10 0.1088
-4 -6 -1 0.3111
0 -7 -3 0.2877
12 -2 -6 0.1844
0 7 0 0.1752
-6 6 0 0.1513
-10 -2 -1 0.3698
4 7 0 0.1926
2 5 -9 0.1295
8 2 -12 0.1230
11 0 -10 0.1430
-5 5 10 0.2016
-10 0 11 0.1103

_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.859
_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    -97.00 -33.00   0.50    0.05    --  -79.50 115.00 168.28  128
  2  ω    -81.00 -14.00   0.50    0.05    --  -60.28 115.00-146.00  134
  3  ω    -90.00 -24.00   0.50    0.05    --  -69.77 115.00-146.00  132
  4  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00-146.31  130
  5  ω    -97.00 -30.00   0.50    0.05    --  -76.38 115.00-146.00  134
  6  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 -67.10  130
  7  ω    -92.00 -31.00   0.50    0.05    --  -76.38 112.00 -30.00  122
  8  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  21.01  130
  9  ω    -92.00 -31.00   0.50    0.05    --  -76.38 112.00 150.00  122
 10  ω     63.00  98.00   0.50    0.05    --   50.00  52.00  38.99   70
 11  ω     60.00  95.00   0.50    0.05    --   46.00  51.00 149.49   70
 12  ω     46.00 132.00   0.50    0.05    --   82.27  15.00 120.00  172
 13  ω     48.00 133.00   0.50    0.05    --   82.27  15.00   0.00  170
 14  ω     52.00  87.00   0.50    0.05    --   38.00  50.00-125.49   70
 15  ω     43.00  89.00   0.50    0.05    --   82.27 -95.00 -60.00   92
 16  ω     37.00  62.00   0.50    0.05    --   82.27-112.00   0.00   50
 17  ω     37.00  62.00   0.50    0.05    --   82.27-112.00  60.00   50
 18  ω     13.00  79.00   0.50    0.05    --   58.64-115.00 123.00  132
 19  ω     26.00  92.00   0.50    0.05    --   71.40-115.00 123.00  132
 20  ω     36.00  97.00   0.50    0.05    --   82.27-115.00 123.00  122
 21  ω     46.00  92.00   0.50    0.05    --   85.25 -96.00 122.69   92
 22  ω     53.00  93.00   0.50    0.05    --   85.25 -98.00  41.10   80
 23  ω     45.00  93.00   0.50    0.05    --   85.25 -97.00  -1.68   96
 24  ω     40.00  90.00   0.50    0.05    --   82.27 -95.00 150.00  100
 25  ω     16.00  66.00   0.50    0.05    --   58.64 -95.00 -60.00  100
 26  ω     44.00  90.00   0.50    0.05    --   82.27 -95.00 -90.00   92
 27  ω     46.00  74.00   0.50    0.05    --   82.27 -95.00-120.00   56
 28  ω     48.00  90.00   0.50    0.05    --   82.27 -95.00-180.00   84
 29  ω   -127.00 -40.00   0.50    0.05    --  -76.38 -15.00 120.00  174
 30  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -61.00 165.34   68
 31  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00 148.02   60
 32  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00 -68.25   70
 33  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00 -73.72   68
 34  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -56.00-111.01   70
 35  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00-133.60   68
 36  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00-149.63   68
 37  ω    -94.00 -59.00   0.50    0.05    --  -46.00 -51.00-103.16   70
 38  ω    -91.00 -55.00   0.50    0.05    --  -42.00 -46.00 -70.37   72
 39  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00  42.54   70
 40  ω   -129.00 -93.00   0.50    0.05    --  -79.50 -47.00 104.64   72
 41  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00 115.21   70
 42  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00 122.61   70
 43  ω   -127.00 -40.00   0.50    0.05    --  -76.38 -15.00 120.00  174
 44  ω   -131.00 -90.00   0.50    0.05    --  -79.50 -32.00  63.44   82
 45  ω   -124.00 -87.00   0.50    0.05    --  -74.00 -45.00  14.65   74
 46  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00 -21.81   76
 47  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00  53.74   68
 48  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00  80.00   66
 49  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 -73.58   66
 50  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00-121.18   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0100424000
_diffrn_orient_matrix_UB_12      0.0122949000
_diffrn_orient_matrix_UB_13      -0.0750408000
_diffrn_orient_matrix_UB_21      0.0801685000
_diffrn_orient_matrix_UB_22      -0.0583529000
_diffrn_orient_matrix_UB_23      0.0147806000
_diffrn_orient_matrix_UB_31      -0.0361995000
_diffrn_orient_matrix_UB_32      -0.1326672000
_diffrn_orient_matrix_UB_33      -0.0134238000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            75578
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         75.292
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7834
_reflns_number_gt                7204
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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 diazaborinine borate unit was disordered by a whole molecule disorder, 
 which is freely refined with a ratio of 0.61423. The atomic displacement 
 parameters of atoms B1_1 to C7_11 were restraint with RIGU (0.03) keyword in 
 ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
 connectivity list). The displacement parameters of atoms B1_1 to C7_11 of 
 the residue 1 were restrained to the same value with similarity restraint 
 SIMU (0.03). The Uii displacement parameters of atoms B1_1 to C7_11 were 
 restrained with ISOR (0.008) keyword to approximate isotropic behavior.The 
 atomic displacement parameters of atoms O1_3 to C7_41 were restraint with 
 RIGU (0.002) keyword in ShelXL input ('enhanced rigid bond' restraint for 
 all bonds in the connectivity list). The displacement parameters of atoms 
 O1_3 to C7_41 of the residues 3 and 4 were restrained to the same value with 
 similarity restraint SIMU (0.002). The Uii displacement parameters of 
 atoms O1_3 to C7_41 were restrained with ISOR (0.008) keyword to approximate 
 isotropic behavior. The phenyl substituent residue 2 with the atoms C1 > C6 
 was corrected with FLAT (0.008) keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0745P)²+2.2104P] 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         7834
_refine_ls_number_parameters     767
_refine_ls_number_restraints     1362
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.046
_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 0.49063(18) 0.6055(3) 0.25697(16) 0.0311(7) Uani 0.614(3) 1 d . U P A 1
N1_1 N 0.52631(19) 0.7340(3) 0.24063(13) 0.0330(6) Uani 0.614(3) 1 d . U P A 1
N2_1 N 0.4857(2) 0.8424(4) 0.2174(2) 0.0375(8) Uani 0.614(3) 1 d . U P A 1
C1_1 C 0.41191(19) 0.8438(3) 0.20187(17) 0.0408(8) Uani 0.614(3) 1 d . U P A 1
H1_1 H 0.386592 0.921223 0.185143 0.049 Uiso 0.614(3) 1 calc R U P A 1
C2_1 C 0.3634(3) 0.7394(5) 0.20724(19) 0.0345(8) Uani 0.614(3) 1 d . U P A 1
C3_1 C 0.2833(8) 0.7549(11) 0.1852(4) 0.042(2) Uani 0.614(3) 1 d . U P A 1
H3_1 H 0.259775 0.832445 0.166291 0.050 Uiso 0.614(3) 1 calc R U P A 1
C4_1 C 0.2399(12) 0.6530(15) 0.1919(5) 0.039(2) Uani 0.614(3) 1 d . U P A 1
H4_1 H 0.185726 0.662935 0.177971 0.047 Uiso 0.614(3) 1 calc R U P A 1
C5_1 C 0.2699(3) 0.5427(4) 0.21657(19) 0.0373(9) Uani 0.614(3) 1 d . U P A 1
H5_1 H 0.238003 0.475624 0.220894 0.045 Uiso 0.614(3) 1 calc R U P A 1
C6_1 C 0.3492(2) 0.5268(4) 0.23619(15) 0.0333(7) Uani 0.614(3) 1 d . U P A 1
H6_1 H 0.371130 0.446946 0.252564 0.040 Uiso 0.614(3) 1 calc R U P A 1
C7_1 C 0.3973(4) 0.6258(5) 0.2323(2) 0.0272(11) Uani 0.614(3) 1 d . U P A 1
B1_11 B 0.5506(3) 0.6266(5) 0.2717(3) 0.0309(11) Uani 0.386(3) 1 d . U P A 2
N1_11 N 0.4873(3) 0.7328(4) 0.2424(2) 0.0312(9) Uani 0.386(3) 1 d . U P A 2
N2_11 N 0.5030(4) 0.8601(6) 0.2448(3) 0.0342(12) Uani 0.386(3) 1 d . U P A 2
C1_11 C 0.5738(3) 0.8964(5) 0.2614(3) 0.0380(11) Uani 0.386(3) 1 d . U P A 2
H1_11 H 0.582544 0.984868 0.265453 0.046 Uiso 0.386(3) 1 calc R U P A 2
C2_11 C 0.6416(4) 0.8172(8) 0.2744(3) 0.0346(13) Uani 0.386(3) 1 d . U P A 2
C3_11 C 0.7133(11) 0.8711(12) 0.2840(7) 0.047(3) Uani 0.386(3) 1 d . U P A 2
H3_11 H 0.718148 0.960439 0.284021 0.057 Uiso 0.386(3) 1 calc R U P A 2
C4_11 C 0.7762(9) 0.7979(19) 0.2932(6) 0.046(2) Uani 0.386(3) 1 d . U P A 2
H4_11 H 0.825015 0.835327 0.300978 0.056 Uiso 0.386(3) 1 calc R U P A 2
C5_11 C 0.7681(4) 0.6682(7) 0.2912(3) 0.0433(15) Uani 0.386(3) 1 d . U P A 2
H5_11 H 0.811369 0.615836 0.296725 0.052 Uiso 0.386(3) 1 calc R U P A 2
C6_11 C 0.6968(5) 0.6141(6) 0.2810(3) 0.0386(12) Uani 0.386(3) 1 d . U P A 2
H6_11 H 0.691896 0.524812 0.278788 0.046 Uiso 0.386(3) 1 calc R U P A 2
C7_11 C 0.6321(5) 0.6879(9) 0.2741(4) 0.0311(15) Uani 0.386(3) 1 d . U P A 2
C1_2 C 0.6061(2) 0.7570(5) 0.26326(13) 0.0319(7) Uani 0.614(3) 1 d . . P A 1
C2_2 C 0.6580(3) 0.6572(6) 0.27432(17) 0.0337(10) Uani 0.614(3) 1 d . . P A 1
H2_2 H 0.639616 0.572880 0.266660 0.040 Uiso 0.614(3) 1 calc R U P A 1
C3_2 C 0.7372(3) 0.6809(5) 0.29667(18) 0.0443(10) Uani 0.614(3) 1 d . . P A 1
H3_2 H 0.771615 0.611575 0.303884 0.053 Uiso 0.614(3) 1 calc R U P A 1
C4_2 C 0.7670(5) 0.8023(13) 0.3086(3) 0.0491(18) Uani 0.614(3) 1 d . . P A 1
H4_2 H 0.820820 0.817194 0.323879 0.059 Uiso 0.614(3) 1 calc R U P A 1
C5_2 C 0.7149(6) 0.9008(7) 0.2974(3) 0.0431(15) Uani 0.614(3) 1 d . . P A 1
H5_2 H 0.733653 0.984956 0.305092 0.052 Uiso 0.614(3) 1 calc R U P A 1
C6_2 C 0.6360(2) 0.8798(5) 0.27533(17) 0.0384(9) Uani 0.614(3) 1 d . . P A 1
H6_2 H 0.601976 0.949598 0.268313 0.046 Uiso 0.614(3) 1 calc R U P A 1
C1_21 C 0.4079(4) 0.7107(7) 0.2239(2) 0.0317(11) Uani 0.386(3) 1 d . . P A 2
C2_21 C 0.3798(5) 0.5918(9) 0.2357(3) 0.0260(18) Uani 0.386(3) 1 d . . P A 2
H2_21 H 0.414476 0.525085 0.255842 0.031 Uiso 0.386(3) 1 calc R U P A 2
C3_21 C 0.3011(4) 0.5743(6) 0.2174(3) 0.0381(14) Uani 0.386(3) 1 d . . P A 2
H3_21 H 0.282655 0.494492 0.225378 0.046 Uiso 0.386(3) 1 calc R U P A 2
C4_21 C 0.2437(18) 0.677(2) 0.1853(7) 0.043(5) Uani 0.386(3) 1 d . . P A 2
H4_21 H 0.189730 0.665801 0.172690 0.051 Uiso 0.386(3) 1 calc R U P A 2
C5_21 C 0.2754(12) 0.7840(16) 0.1765(6) 0.039(3) Uani 0.386(3) 1 d . . P A 2
H5_21 H 0.241841 0.852049 0.156420 0.047 Uiso 0.386(3) 1 calc R U P A 2
C6_21 C 0.3547(3) 0.8053(8) 0.1942(3) 0.0365(12) Uani 0.386(3) 1 d . . P A 2
H6_21 H 0.372335 0.885505 0.185848 0.044 Uiso 0.386(3) 1 calc R U P A 2
O1_3 O 0.6157(4) 0.5495(5) 0.5563(3) 0.0375(6) Uani 0.614(3) 1 d . U P A 1
C1_3 C 0.5255(2) 0.5843(3) 0.33891(16) 0.0318(5) Uani 0.614(3) 1 d . U P A 1
C2_3 C 0.5892(2) 0.5083(3) 0.37424(17) 0.0333(5) Uani 0.614(3) 1 d . U P A 1
H2_3 H 0.613038 0.460557 0.349152 0.040 Uiso 0.614(3) 1 calc R U P A 1
C3_3 C 0.6186(2) 0.4999(5) 0.44405(19) 0.0354(5) Uani 0.614(3) 1 d . U P A 1
H3_3 H 0.660838 0.444570 0.463765 0.043 Uiso 0.614(3) 1 calc R U P A 1
C4_3 C 0.5909(4) 0.5669(8) 0.4876(4) 0.0342(5) Uani 0.614(3) 1 d . U P A 1
C5_3 C 0.5213(3) 0.6468(8) 0.4492(4) 0.0325(6) Uani 0.614(3) 1 d . U P A 1
H5_3 H 0.496799 0.695372 0.473504 0.039 Uiso 0.614(3) 1 calc R U P A 1
C6_3 C 0.4931(2) 0.6501(4) 0.3795(2) 0.0316(5) Uani 0.614(3) 1 d . U P A 1
H6_3 H 0.448911 0.700297 0.357831 0.038 Uiso 0.614(3) 1 calc R U P A 1
C7_3 C 0.5846(6) 0.6205(7) 0.5935(5) 0.0402(10) Uani 0.614(3) 1 d . U P A 1
H7A_3 H 0.608114 0.597170 0.641112 0.060 Uiso 0.614(3) 1 calc R U P A 1
H7B_3 H 0.594248 0.710029 0.587955 0.060 Uiso 0.614(3) 1 calc R U P A 1
H7C_3 H 0.529060 0.605405 0.578213 0.060 Uiso 0.614(3) 1 calc R U P A 1
O1_31 O 0.6212(6) 0.5684(8) 0.5514(5) 0.0366(7) Uani 0.386(3) 1 d . U P A 2
C1_31 C 0.5592(3) 0.5973(5) 0.3503(3) 0.0323(6) Uani 0.386(3) 1 d . U P A 2
C2_31 C 0.6176(3) 0.5179(6) 0.3908(3) 0.0339(6) Uani 0.386(3) 1 d . U P A 2
H2_31 H 0.647135 0.471049 0.370479 0.041 Uiso 0.386(3) 1 calc R U P A 2
C3_31 C 0.6338(4) 0.5053(8) 0.4595(3) 0.0354(6) Uani 0.386(3) 1 d . U P A 2
H3_31 H 0.674585 0.455151 0.488259 0.042 Uiso 0.386(3) 1 calc R U P A 2
C4_31 C 0.5830(7) 0.5752(13) 0.4820(6) 0.0344(6) Uani 0.386(3) 1 d . U P A 2
C5_31 C 0.5337(5) 0.6446(13) 0.4544(6) 0.0327(6) Uani 0.386(3) 1 d . U P A 2
H5_31 H 0.505658 0.688593 0.477276 0.039 Uiso 0.386(3) 1 calc R U P A 2
C6_31 C 0.5177(3) 0.6599(6) 0.3836(3) 0.0323(6) Uani 0.386(3) 1 d . U P A 2
H6_31 H 0.477175 0.714774 0.358633 0.039 Uiso 0.386(3) 1 calc R U P A 2
C7_31 C 0.5794(10) 0.6418(12) 0.5898(9) 0.0389(13) Uani 0.386(3) 1 d . U P A 2
H7A_31 H 0.607991 0.634679 0.638356 0.058 Uiso 0.386(3) 1 calc R U P A 2
H7B_31 H 0.575746 0.730818 0.576515 0.058 Uiso 0.386(3) 1 calc R U P A 2
H7C_31 H 0.527601 0.607054 0.579407 0.058 Uiso 0.386(3) 1 calc R U P A 2
O1_4 O 0.51217(17) 0.1920(5) 0.0831(2) 0.0377(6) Uani 0.614(3) 1 d . U P A 1
C1_4 C 0.5054(2) 0.4874(4) 0.21292(19) 0.0326(5) Uani 0.614(3) 1 d . U P A 1
C2_4 C 0.5108(3) 0.5070(8) 0.1480(3) 0.0334(6) Uani 0.614(3) 1 d . U P A 1
H2_4 H 0.512826 0.590522 0.132373 0.040 Uiso 0.614(3) 1 calc R U P A 1
C3_4 C 0.5133(5) 0.4045(6) 0.1074(5) 0.0329(6) Uani 0.614(3) 1 d . U P A 1
H3_4 H 0.517731 0.418341 0.064710 0.040 Uiso 0.614(3) 1 calc R U P A 1
C4_4 C 0.5091(7) 0.2821(7) 0.1296(5) 0.0345(5) Uani 0.614(3) 1 d . U P A 1
C5_4 C 0.5035(2) 0.2602(5) 0.1894(2) 0.0340(5) Uani 0.614(3) 1 d . U P A 1
H5_4 H 0.500350 0.176064 0.203760 0.041 Uiso 0.614(3) 1 calc R U P A 1
C6_4 C 0.5022(2) 0.3610(4) 0.23060(18) 0.0327(5) Uani 0.614(3) 1 d . U P A 1
H6_4 H 0.498874 0.343183 0.273397 0.039 Uiso 0.614(3) 1 calc R U P A 1
C7_4 C 0.5072(3) 0.0686(8) 0.1039(4) 0.0441(10) Uani 0.614(3) 1 d . U P A 1
H7A_4 H 0.509718 0.009673 0.069116 0.066 Uiso 0.614(3) 1 calc R U P A 1
H7B_4 H 0.550089 0.052104 0.146020 0.066 Uiso 0.614(3) 1 calc R U P A 1
H7C_4 H 0.458428 0.057302 0.111207 0.066 Uiso 0.614(3) 1 calc R U P A 1
O1_41 O 0.4930(3) 0.2000(8) 0.0806(4) 0.0376(7) Uani 0.386(3) 1 d . U P A 2
C1_41 C 0.5306(3) 0.5031(6) 0.2214(3) 0.0325(6) Uani 0.386(3) 1 d . U P A 2
C2_41 C 0.5204(6) 0.5158(13) 0.1551(5) 0.0333(6) Uani 0.386(3) 1 d . U P A 2
H2_41 H 0.521396 0.599540 0.139330 0.040 Uiso 0.386(3) 1 calc R U P A 2
C3_41 C 0.5090(8) 0.4216(9) 0.1085(7) 0.0334(6) Uani 0.386(3) 1 d . U P A 2
H3_41 H 0.500956 0.442115 0.062887 0.040 Uiso 0.386(3) 1 calc R U P A 2
C4_41 C 0.5090(12) 0.2953(11) 0.1275(9) 0.0346(6) Uani 0.386(3) 1 d . U P A 2
C5_41 C 0.5190(4) 0.2731(9) 0.1989(4) 0.0339(6) Uani 0.386(3) 1 d . U P A 2
H5_41 H 0.519118 0.189852 0.215636 0.041 Uiso 0.386(3) 1 calc R U P A 2
C6_41 C 0.5285(3) 0.3790(6) 0.2415(3) 0.0329(6) Uani 0.386(3) 1 d . U P A 2
H6_41 H 0.533791 0.364196 0.287115 0.039 Uiso 0.386(3) 1 calc R U P A 2
C7_41 C 0.4879(5) 0.0647(13) 0.0972(7) 0.0429(13) Uani 0.386(3) 1 d . U P A 2
H7A_41 H 0.475948 0.013804 0.056215 0.064 Uiso 0.386(3) 1 calc R U P A 2
H7B_41 H 0.537255 0.037322 0.130230 0.064 Uiso 0.386(3) 1 calc R U P A 2
H7C_41 H 0.447317 0.053746 0.116233 0.064 Uiso 0.386(3) 1 calc R U P A 2
Li1_5 Li 0.72455(19) 1.0683(3) 0.46179(17) 0.0412(7) Uani 1 1 d . . . . .
O1_6 O 0.76539(8) 0.90378(13) 0.48795(7) 0.0440(3) Uani 1 1 d . . . . .
C1_6 C 0.73517(13) 0.7791(2) 0.46759(13) 0.0538(6) Uani 1 1 d . . . . .
H1A_6 H 0.714235 0.772743 0.417817 0.065 Uiso 1 1 calc R U . . .
H1B_6 H 0.693350 0.760335 0.484914 0.065 Uiso 1 1 calc R U . . .
C2_6 C 0.80087(15) 0.6871(3) 0.49658(14) 0.0670(7) Uani 1 1 d . . . . .
H2A_6 H 0.807240 0.633457 0.460700 0.080 Uiso 1 1 calc R U . . .
H2B_6 H 0.791885 0.632198 0.530841 0.080 Uiso 1 1 calc R U . . .
C3_6 C 0.87111(14) 0.7702(3) 0.52834(14) 0.0635(7) Uani 1 1 d . . . . .
H3A_6 H 0.907199 0.731668 0.570064 0.076 Uiso 1 1 calc R U . . .
H3B_6 H 0.898460 0.785833 0.496620 0.076 Uiso 1 1 calc R U . . .
C4_6 C 0.83680(13) 0.8892(2) 0.54329(12) 0.0553(6) Uani 1 1 d . . . . .
H4A_6 H 0.827766 0.881917 0.586433 0.066 Uiso 1 1 calc R U . . .
H4B_6 H 0.871158 0.962022 0.546014 0.066 Uiso 1 1 calc R U . . .
C1_7 C 0.85264(12) 1.1383(2) 0.41018(13) 0.0501(5) Uani 1 1 d . . . . .
H1A_7 H 0.846696 1.092850 0.367857 0.060 Uiso 1 1 calc R U . . .
H1B_7 H 0.883758 1.085473 0.448635 0.060 Uiso 1 1 calc R U . . .
O1_7 O 0.77859(8) 1.16344(13) 0.41453(7) 0.0440(3) Uani 1 1 d . . . . .
C2_7 C 0.89161(13) 1.2641(2) 0.41157(11) 0.0453(5) Uani 1 1 d . . . . .
H2A_7 H 0.940706 1.268624 0.450303 0.054 Uiso 1 1 calc R U . . .
H2B_7 H 0.902211 1.277334 0.369478 0.054 Uiso 1 1 calc R U . . .
C3_7 C 0.83555(15) 1.3608(2) 0.41831(15) 0.0623(6) Uani 1 1 d . . . . .
H3A_7 H 0.833977 1.435552 0.389826 0.075 Uiso 1 1 calc R U . . .
H3B_7 H 0.849259 1.388349 0.465720 0.075 Uiso 1 1 calc R U . . .
C4_7 C 0.75976(14) 1.2920(2) 0.39442(14) 0.0559(6) Uani 1 1 d . . . . .
H4A_7 H 0.724547 1.327326 0.415699 0.067 Uiso 1 1 calc R U . . .
H4B_7 H 0.734913 1.298435 0.344858 0.067 Uiso 1 1 calc R U . . .
O1_8 O 0.73533(8) 1.17749(15) 0.53883(7) 0.0462(4) Uani 1 1 d . . . . .
C1_8 C 0.80670(14) 1.2225(3) 0.58698(14) 0.0754(9) Uani 1 1 d . . . . .
H1A_8 H 0.836736 1.151239 0.613793 0.090 Uiso 1 1 calc R U . . .
H1B_8 H 0.837824 1.264166 0.563518 0.090 Uiso 1 1 calc R U . . .
C2_8 C 0.78785(18) 1.3108(4) 0.62997(18) 0.0931(12) Uani 1 1 d . . . . .
H2A_8 H 0.788366 1.398114 0.613529 0.112 Uiso 1 1 calc R U . . .
H2B_8 H 0.825314 1.304815 0.676592 0.112 Uiso 1 1 calc R U . . .
C3_8 C 0.70813(15) 1.2756(3) 0.62779(12) 0.0601(6) Uani 1 1 d . . . . .
H3A_8 H 0.710127 1.235807 0.670611 0.072 Uiso 1 1 calc R U . . .
H3B_8 H 0.674411 1.350823 0.619328 0.072 Uiso 1 1 calc R U . . .
C4_8 C 0.67980(14) 1.1831(3) 0.57000(12) 0.0635(7) Uani 1 1 d . . . . .
H4A_8 H 0.672738 1.098623 0.586925 0.076 Uiso 1 1 calc R U . . .
H4B_8 H 0.629801 1.211448 0.537241 0.076 Uiso 1 1 calc R U . . .
O1_9 O 0.61550(7) 1.05969(13) 0.41666(7) 0.0410(3) Uani 1 1 d . . . . .
C1_9 C 0.57108(11) 1.15402(19) 0.37004(10) 0.0404(4) Uani 1 1 d . . . . .
H1A_9 H 0.592918 1.169830 0.334418 0.048 Uiso 1 1 calc R U . . .
H1B_9 H 0.570798 1.234367 0.393806 0.048 Uiso 1 1 calc R U . . .
C2_9 C 0.48994(11) 1.1009(2) 0.33964(11) 0.0437(5) Uani 1 1 d . . . . .
H2A_9 H 0.482794 1.054663 0.297277 0.052 Uiso 1 1 calc R U . . .
H2B_9 H 0.450892 1.168619 0.330595 0.052 Uiso 1 1 calc R U . . .
C3_9 C 0.48545(12) 1.0117(2) 0.39465(13) 0.0513(5) Uani 1 1 d . . . . .
H3A_9 H 0.473665 1.057971 0.430400 0.062 Uiso 1 1 calc R U . . .
H3B_9 H 0.446425 0.944945 0.375983 0.062 Uiso 1 1 calc R U . . .
C4_9 C 0.56640(12) 0.9574(2) 0.42075(12) 0.0461(5) Uani 1 1 d . . . . .
H4A_9 H 0.580074 0.928260 0.467885 0.055 Uiso 1 1 calc R U . . .
H4B_9 H 0.570817 0.885439 0.392580 0.055 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_1 1.604(4) . ?
B1_1 C7_1 1.640(7) . ?
B1_1 C1_4 1.641(5) . ?
B1_1 C1_3 1.642(4) . ?
N1_1 N2_1 1.366(5) . ?
N1_1 C1_2 1.409(5) . ?
N2_1 C1_1 1.292(5) . ?
C1_1 C2_1 1.456(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C7_1 1.374(8) . ?
C2_1 C3_1 1.403(15) . ?
C3_1 C4_1 1.38(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.320(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.398(5) . ?
C6_1 H6_1 0.9500 . ?
B1_11 N1_11 1.587(7) . ?
B1_11 C7_11 1.631(10) . ?
B1_11 C1_41 1.645(8) . ?
B1_11 C1_31 1.647(7) . ?
N1_11 N2_11 1.377(8) . ?
N1_11 C1_21 1.406(8) . ?
N2_11 C1_11 1.295(8) . ?
C1_11 C2_11 1.456(8) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C7_11 1.380(11) . ?
C2_11 C3_11 1.40(2) . ?
C3_11 C4_11 1.36(3) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.38(2) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.388(8) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.398(9) . ?
C6_11 H6_11 0.9500 . ?
C1_2 C2_2 1.393(6) . ?
C1_2 C6_2 1.402(5) . ?
C2_2 C3_2 1.399(6) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(14) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(16) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.390(11) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_21 C6_21 1.392(9) . ?
C1_21 C2_21 1.418(8) . ?
C2_21 C3_21 1.387(10) . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.51(3) . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.32(3) . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.40(2) . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
O1_3 C7_3 1.356(12) . ?
O1_3 C4_3 1.378(8) . ?
C1_3 C6_3 1.398(5) . ?
C1_3 C2_3 1.409(4) . ?
C2_3 C3_3 1.388(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.399(11) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.518(9) . ?
C5_3 C6_3 1.384(7) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
O1_31 C4_31 1.392(14) . ?
O1_31 C7_31 1.52(2) . ?
C1_31 C6_31 1.385(8) . ?
C1_31 C2_31 1.402(7) . ?
C2_31 C3_31 1.387(8) . ?
C2_31 H2_31 0.9500 . ?
C3_31 C4_31 1.408(17) . ?
C3_31 H3_31 0.9500 . ?
C4_31 C5_31 1.159(16) . ?
C5_31 C6_31 1.434(13) . ?
C5_31 H5_31 0.9500 . ?
C6_31 H6_31 0.9500 . ?
C7_31 H7A_31 0.9800 . ?
C7_31 H7B_31 0.9800 . ?
C7_31 H7C_31 0.9800 . ?
O1_4 C4_4 1.388(11) . ?
O1_4 C7_4 1.393(9) . ?
C1_4 C6_4 1.397(5) . ?
C1_4 C2_4 1.431(8) . ?
C2_4 C3_4 1.396(9) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.391(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.329(12) . ?
C5_4 C6_4 1.386(6) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
O1_41 C4_41 1.374(18) . ?
O1_41 C7_41 1.487(14) . ?
C1_41 C2_41 1.358(12) . ?
C1_41 C6_41 1.387(8) . ?
C2_41 C3_41 1.368(14) . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.397(14) . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.477(19) . ?
C5_41 C6_41 1.412(9) . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?
C7_41 H7A_41 0.9800 . ?
C7_41 H7B_41 0.9800 . ?
C7_41 H7C_41 0.9800 . ?
Li1_5 O1_6 1.903(4) . ?
Li1_5 O1_9 1.913(4) . ?
Li1_5 O1_7 1.934(4) . ?
Li1_5 O1_8 1.954(4) . ?
O1_6 C4_6 1.436(2) . ?
O1_6 C1_6 1.440(3) . ?
C1_6 C2_6 1.512(3) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.520(4) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.496(4) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C1_7 O1_7 1.436(2) . ?
C1_7 C2_7 1.511(3) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
O1_7 C4_7 1.433(3) . ?
C2_7 C3_7 1.504(3) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.506(4) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C4_8 1.410(3) . ?
O1_8 C1_8 1.440(3) . ?
C1_8 C2_8 1.433(4) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.512(4) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.511(4) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C4_9 1.438(2) . ?
O1_9 C1_9 1.443(2) . ?
C1_9 C2_9 1.523(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.526(3) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.520(3) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 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 C7_1 106.9(3) . . ?
N1_1 B1_1 C1_4 111.0(3) . . ?
C7_1 B1_1 C1_4 106.8(3) . . ?
N1_1 B1_1 C1_3 107.8(2) . . ?
C7_1 B1_1 C1_3 109.4(3) . . ?
C1_4 B1_1 C1_3 114.6(3) . . ?
N2_1 N1_1 C1_2 111.0(3) . . ?
N2_1 N1_1 B1_1 124.9(3) . . ?
C1_2 N1_1 B1_1 122.6(3) . . ?
C1_1 N2_1 N1_1 120.2(4) . . ?
N2_1 C1_1 C2_1 127.0(4) . . ?
N2_1 C1_1 H1_1 116.5 . . ?
C2_1 C1_1 H1_1 116.5 . . ?
C7_1 C2_1 C3_1 121.2(7) . . ?
C7_1 C2_1 C1_1 118.9(5) . . ?
C3_1 C2_1 C1_1 119.9(7) . . ?
C4_1 C3_1 C2_1 117.5(11) . . ?
C4_1 C3_1 H3_1 121.2 . . ?
C2_1 C3_1 H3_1 121.2 . . ?
C5_1 C4_1 C3_1 123.5(16) . . ?
C5_1 C4_1 H4_1 118.3 . . ?
C3_1 C4_1 H4_1 118.3 . . ?
C4_1 C5_1 C6_1 118.6(10) . . ?
C4_1 C5_1 H5_1 120.7 . . ?
C6_1 C5_1 H5_1 120.7 . . ?
C5_1 C6_1 C7_1 121.5(4) . . ?
C5_1 C6_1 H6_1 119.3 . . ?
C7_1 C6_1 H6_1 119.3 . . ?
C2_1 C7_1 C6_1 117.7(6) . . ?
C2_1 C7_1 B1_1 121.8(5) . . ?
C6_1 C7_1 B1_1 120.6(5) . . ?
N1_11 B1_11 C7_11 106.4(5) . . ?
N1_11 B1_11 C1_41 110.0(4) . . ?
C7_11 B1_11 C1_41 109.4(5) . . ?
N1_11 B1_11 C1_31 108.8(4) . . ?
C7_11 B1_11 C1_31 106.6(4) . . ?
C1_41 B1_11 C1_31 115.2(4) . . ?
N2_11 N1_11 C1_21 111.2(5) . . ?
N2_11 N1_11 B1_11 124.1(5) . . ?
C1_21 N1_11 B1_11 123.4(5) . . ?
C1_11 N2_11 N1_11 118.9(6) . . ?
N2_11 C1_11 C2_11 127.5(6) . . ?
N2_11 C1_11 H1_11 116.2 . . ?
C2_11 C1_11 H1_11 116.2 . . ?
C7_11 C2_11 C3_11 121.3(9) . . ?
C7_11 C2_11 C1_11 118.0(8) . . ?
C3_11 C2_11 C1_11 120.6(9) . . ?
C4_11 C3_11 C2_11 121.0(13) . . ?
C4_11 C3_11 H3_11 119.5 . . ?
C2_11 C3_11 H3_11 119.5 . . ?
C3_11 C4_11 C5_11 119.0(14) . . ?
C3_11 C4_11 H4_11 120.5 . . ?
C5_11 C4_11 H4_11 120.5 . . ?
C4_11 C5_11 C6_11 120.2(9) . . ?
C4_11 C5_11 H5_11 119.9 . . ?
C6_11 C5_11 H5_11 119.9 . . ?
C5_11 C6_11 C7_11 121.6(7) . . ?
C5_11 C6_11 H6_11 119.2 . . ?
C7_11 C6_11 H6_11 119.2 . . ?
C2_11 C7_11 C6_11 116.8(7) . . ?
C2_11 C7_11 B1_11 120.7(8) . . ?
C6_11 C7_11 B1_11 122.3(7) . . ?
C2_2 C1_2 C6_2 117.8(4) . . ?
C2_2 C1_2 N1_1 120.6(4) . . ?
C6_2 C1_2 N1_1 121.6(4) . . ?
C1_2 C2_2 C3_2 120.2(4) . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C4_2 C3_2 C2_2 122.1(6) . . ?
C4_2 C3_2 H3_2 118.9 . . ?
C2_2 C3_2 H3_2 118.9 . . ?
C5_2 C4_2 C3_2 117.2(8) . . ?
C5_2 C4_2 H4_2 121.4 . . ?
C3_2 C4_2 H4_2 121.4 . . ?
C4_2 C5_2 C6_2 121.8(7) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 120.8(5) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C6_21 C1_21 N1_11 120.9(6) . . ?
C6_21 C1_21 C2_21 118.2(7) . . ?
N1_11 C1_21 C2_21 120.9(6) . . ?
C3_21 C2_21 C1_21 119.1(8) . . ?
C3_21 C2_21 H2_21 120.5 . . ?
C1_21 C2_21 H2_21 120.5 . . ?
C2_21 C3_21 C4_21 122.6(13) . . ?
C2_21 C3_21 H3_21 118.7 . . ?
C4_21 C3_21 H3_21 118.7 . . ?
C5_21 C4_21 C3_21 114(2) . . ?
C5_21 C4_21 H4_21 123.1 . . ?
C3_21 C4_21 H4_21 123.1 . . ?
C4_21 C5_21 C6_21 125.3(18) . . ?
C4_21 C5_21 H5_21 117.3 . . ?
C6_21 C5_21 H5_21 117.3 . . ?
C1_21 C6_21 C5_21 121.0(9) . . ?
C1_21 C6_21 H6_21 119.5 . . ?
C5_21 C6_21 H6_21 119.5 . . ?
C7_3 O1_3 C4_3 119.2(6) . . ?
C6_3 C1_3 C2_3 114.9(3) . . ?
C6_3 C1_3 B1_1 119.3(3) . . ?
C2_3 C1_3 B1_1 125.8(3) . . ?
C3_3 C2_3 C1_3 123.0(3) . . ?
C3_3 C2_3 H2_3 118.5 . . ?
C1_3 C2_3 H2_3 118.5 . . ?
C2_3 C3_3 C4_3 125.0(4) . . ?
C2_3 C3_3 H3_3 117.5 . . ?
C4_3 C3_3 H3_3 117.5 . . ?
O1_3 C4_3 C3_3 124.5(5) . . ?
O1_3 C4_3 C5_3 123.0(8) . . ?
C3_3 C4_3 C5_3 111.8(7) . . ?
C6_3 C5_3 C4_3 121.0(7) . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 C1_3 124.3(4) . . ?
C5_3 C6_3 H6_3 117.9 . . ?
C1_3 C6_3 H6_3 117.9 . . ?
O1_3 C7_3 H7A_3 109.5 . . ?
O1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
O1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_31 O1_31 C7_31 112.0(10) . . ?
C6_31 C1_31 C2_31 115.1(5) . . ?
C6_31 C1_31 B1_11 123.6(5) . . ?
C2_31 C1_31 B1_11 120.7(5) . . ?
C3_31 C2_31 C1_31 122.4(5) . . ?
C3_31 C2_31 H2_31 118.8 . . ?
C1_31 C2_31 H2_31 118.8 . . ?
C2_31 C3_31 C4_31 112.5(7) . . ?
C2_31 C3_31 H3_31 123.8 . . ?
C4_31 C3_31 H3_31 123.8 . . ?
C5_31 C4_31 O1_31 125.7(15) . . ?
C5_31 C4_31 C3_31 131.8(15) . . ?
O1_31 C4_31 C3_31 100.3(8) . . ?
C4_31 C5_31 C6_31 115.8(13) . . ?
C4_31 C5_31 H5_31 122.1 . . ?
C6_31 C5_31 H5_31 122.1 . . ?
C1_31 C6_31 C5_31 122.2(6) . . ?
C1_31 C6_31 H6_31 118.9 . . ?
C5_31 C6_31 H6_31 118.9 . . ?
O1_31 C7_31 H7A_31 109.5 . . ?
O1_31 C7_31 H7B_31 109.5 . . ?
H7A_31 C7_31 H7B_31 109.5 . . ?
O1_31 C7_31 H7C_31 109.5 . . ?
H7A_31 C7_31 H7C_31 109.5 . . ?
H7B_31 C7_31 H7C_31 109.5 . . ?
C4_4 O1_4 C7_4 113.3(6) . . ?
C6_4 C1_4 C2_4 114.9(4) . . ?
C6_4 C1_4 B1_1 123.1(3) . . ?
C2_4 C1_4 B1_1 121.3(4) . . ?
C3_4 C2_4 C1_4 120.6(7) . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C4_4 C3_4 C2_4 119.9(8) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 O1_4 126.5(6) . . ?
C5_4 C4_4 C3_4 121.2(8) . . ?
O1_4 C4_4 C3_4 112.3(8) . . ?
C4_4 C5_4 C6_4 119.5(5) . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C5_4 C6_4 C1_4 123.8(3) . . ?
C5_4 C6_4 H6_4 118.1 . . ?
C1_4 C6_4 H6_4 118.1 . . ?
O1_4 C7_4 H7A_4 109.5 . . ?
O1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
O1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_41 O1_41 C7_41 123.5(9) . . ?
C2_41 C1_41 C6_41 113.8(7) . . ?
C2_41 C1_41 B1_11 120.6(6) . . ?
C6_41 C1_41 B1_11 125.4(5) . . ?
C1_41 C2_41 C3_41 127.3(12) . . ?
C1_41 C2_41 H2_41 116.4 . . ?
C3_41 C2_41 H2_41 116.4 . . ?
C2_41 C3_41 C4_41 120.3(13) . . ?
C2_41 C3_41 H3_41 119.8 . . ?
C4_41 C3_41 H3_41 119.8 . . ?
O1_41 C4_41 C3_41 121.1(13) . . ?
O1_41 C4_41 C5_41 122.8(9) . . ?
C3_41 C4_41 C5_41 115.9(12) . . ?
C6_41 C5_41 C4_41 118.1(7) . . ?
C6_41 C5_41 H5_41 120.9 . . ?
C4_41 C5_41 H5_41 120.9 . . ?
C1_41 C6_41 C5_41 124.5(6) . . ?
C1_41 C6_41 H6_41 117.7 . . ?
C5_41 C6_41 H6_41 117.7 . . ?
O1_41 C7_41 H7A_41 109.5 . . ?
O1_41 C7_41 H7B_41 109.5 . . ?
H7A_41 C7_41 H7B_41 109.5 . . ?
O1_41 C7_41 H7C_41 109.5 . . ?
H7A_41 C7_41 H7C_41 109.5 . . ?
H7B_41 C7_41 H7C_41 109.5 . . ?
O1_6 Li1_5 O1_9 110.20(18) . . ?
O1_6 Li1_5 O1_7 113.69(18) . . ?
O1_9 Li1_5 O1_7 114.68(18) . . ?
O1_6 Li1_5 O1_8 112.68(18) . . ?
O1_9 Li1_5 O1_8 102.95(16) . . ?
O1_7 Li1_5 O1_8 101.90(17) . . ?
C4_6 O1_6 C1_6 107.23(16) . . ?
C4_6 O1_6 Li1_5 119.68(16) . . ?
C1_6 O1_6 Li1_5 132.75(16) . . ?
O1_6 C1_6 C2_6 107.17(18) . . ?
O1_6 C1_6 H1A_6 110.3 . . ?
C2_6 C1_6 H1A_6 110.3 . . ?
O1_6 C1_6 H1B_6 110.3 . . ?
C2_6 C1_6 H1B_6 110.3 . . ?
H1A_6 C1_6 H1B_6 108.5 . . ?
C1_6 C2_6 C3_6 104.5(2) . . ?
C1_6 C2_6 H2A_6 110.8 . . ?
C3_6 C2_6 H2A_6 110.8 . . ?
C1_6 C2_6 H2B_6 110.8 . . ?
C3_6 C2_6 H2B_6 110.8 . . ?
H2A_6 C2_6 H2B_6 108.9 . . ?
C4_6 C3_6 C2_6 102.58(19) . . ?
C4_6 C3_6 H3A_6 111.2 . . ?
C2_6 C3_6 H3A_6 111.2 . . ?
C4_6 C3_6 H3B_6 111.2 . . ?
C2_6 C3_6 H3B_6 111.2 . . ?
H3A_6 C3_6 H3B_6 109.2 . . ?
O1_6 C4_6 C3_6 104.92(19) . . ?
O1_6 C4_6 H4A_6 110.8 . . ?
C3_6 C4_6 H4A_6 110.8 . . ?
O1_6 C4_6 H4B_6 110.8 . . ?
C3_6 C4_6 H4B_6 110.8 . . ?
H4A_6 C4_6 H4B_6 108.8 . . ?
O1_7 C1_7 C2_7 107.41(17) . . ?
O1_7 C1_7 H1A_7 110.2 . . ?
C2_7 C1_7 H1A_7 110.2 . . ?
O1_7 C1_7 H1B_7 110.2 . . ?
C2_7 C1_7 H1B_7 110.2 . . ?
H1A_7 C1_7 H1B_7 108.5 . . ?
C4_7 O1_7 C1_7 107.19(16) . . ?
C4_7 O1_7 Li1_5 122.19(16) . . ?
C1_7 O1_7 Li1_5 128.43(16) . . ?
C3_7 C2_7 C1_7 105.01(18) . . ?
C3_7 C2_7 H2A_7 110.7 . . ?
C1_7 C2_7 H2A_7 110.7 . . ?
C3_7 C2_7 H2B_7 110.7 . . ?
C1_7 C2_7 H2B_7 110.7 . . ?
H2A_7 C2_7 H2B_7 108.8 . . ?
C2_7 C3_7 C4_7 103.62(19) . . ?
C2_7 C3_7 H3A_7 111.0 . . ?
C4_7 C3_7 H3A_7 111.0 . . ?
C2_7 C3_7 H3B_7 111.0 . . ?
C4_7 C3_7 H3B_7 111.0 . . ?
H3A_7 C3_7 H3B_7 109.0 . . ?
O1_7 C4_7 C3_7 104.98(18) . . ?
O1_7 C4_7 H4A_7 110.8 . . ?
C3_7 C4_7 H4A_7 110.8 . . ?
O1_7 C4_7 H4B_7 110.8 . . ?
C3_7 C4_7 H4B_7 110.8 . . ?
H4A_7 C4_7 H4B_7 108.8 . . ?
C4_8 O1_8 C1_8 107.27(17) . . ?
C4_8 O1_8 Li1_5 122.78(17) . . ?
C1_8 O1_8 Li1_5 125.87(17) . . ?
C2_8 C1_8 O1_8 107.2(2) . . ?
C2_8 C1_8 H1A_8 110.3 . . ?
O1_8 C1_8 H1A_8 110.3 . . ?
C2_8 C1_8 H1B_8 110.3 . . ?
O1_8 C1_8 H1B_8 110.3 . . ?
H1A_8 C1_8 H1B_8 108.5 . . ?
C1_8 C2_8 C3_8 106.1(2) . . ?
C1_8 C2_8 H2A_8 110.5 . . ?
C3_8 C2_8 H2A_8 110.5 . . ?
C1_8 C2_8 H2B_8 110.5 . . ?
C3_8 C2_8 H2B_8 110.5 . . ?
H2A_8 C2_8 H2B_8 108.7 . . ?
C4_8 C3_8 C2_8 104.0(2) . . ?
C4_8 C3_8 H3A_8 111.0 . . ?
C2_8 C3_8 H3A_8 111.0 . . ?
C4_8 C3_8 H3B_8 111.0 . . ?
C2_8 C3_8 H3B_8 111.0 . . ?
H3A_8 C3_8 H3B_8 109.0 . . ?
O1_8 C4_8 C3_8 107.8(2) . . ?
O1_8 C4_8 H4A_8 110.2 . . ?
C3_8 C4_8 H4A_8 110.2 . . ?
O1_8 C4_8 H4B_8 110.2 . . ?
C3_8 C4_8 H4B_8 110.2 . . ?
H4A_8 C4_8 H4B_8 108.5 . . ?
C4_9 O1_9 C1_9 109.95(14) . . ?
C4_9 O1_9 Li1_5 126.01(15) . . ?
C1_9 O1_9 Li1_5 123.95(15) . . ?
O1_9 C1_9 C2_9 105.98(15) . . ?
O1_9 C1_9 H1A_9 110.5 . . ?
C2_9 C1_9 H1A_9 110.5 . . ?
O1_9 C1_9 H1B_9 110.5 . . ?
C2_9 C1_9 H1B_9 110.5 . . ?
H1A_9 C1_9 H1B_9 108.7 . . ?
C1_9 C2_9 C3_9 102.61(16) . . ?
C1_9 C2_9 H2A_9 111.2 . . ?
C3_9 C2_9 H2A_9 111.2 . . ?
C1_9 C2_9 H2B_9 111.2 . . ?
C3_9 C2_9 H2B_9 111.2 . . ?
H2A_9 C2_9 H2B_9 109.2 . . ?
C4_9 C3_9 C2_9 101.42(16) . . ?
C4_9 C3_9 H3A_9 111.5 . . ?
C2_9 C3_9 H3A_9 111.5 . . ?
C4_9 C3_9 H3B_9 111.5 . . ?
C2_9 C3_9 H3B_9 111.5 . . ?
H3A_9 C3_9 H3B_9 109.3 . . ?
O1_9 C4_9 C3_9 105.10(16) . . ?
O1_9 C4_9 H4A_9 110.7 . . ?
C3_9 C4_9 H4A_9 110.7 . . ?
O1_9 C4_9 H4B_9 110.7 . . ?
C3_9 C4_9 H4B_9 110.7 . . ?
H4A_9 C4_9 H4B_9 108.8 . . ?

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
C7_1 B1_1 N1_1 N2_1 6.4(4) . . . . ?
C1_4 B1_1 N1_1 N2_1 122.6(3) . . . . ?
C1_3 B1_1 N1_1 N2_1 -111.2(3) . . . . ?
C7_1 B1_1 N1_1 C1_2 171.2(3) . . . . ?
C1_4 B1_1 N1_1 C1_2 -72.6(3) . . . . ?
C1_3 B1_1 N1_1 C1_2 53.6(4) . . . . ?
C1_2 N1_1 N2_1 C1_1 -171.9(3) . . . . ?
B1_1 N1_1 N2_1 C1_1 -5.5(5) . . . . ?
N1_1 N2_1 C1_1 C2_1 1.2(6) . . . . ?
N2_1 C1_1 C2_1 C7_1 1.2(6) . . . . ?
N2_1 C1_1 C2_1 C3_1 -177.0(5) . . . . ?
C7_1 C2_1 C3_1 C4_1 2.4(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.5(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.3(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.9(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 2.2(6) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1.1(6) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.3(3) . . . . ?
C3_1 C2_1 C7_1 B1_1 178.8(5) . . . . ?
C1_1 C2_1 C7_1 B1_1 0.7(6) . . . . ?
C5_1 C6_1 C7_1 C2_1 -1.1(6) . . . . ?
C5_1 C6_1 C7_1 B1_1 178.9(3) . . . . ?
N1_1 B1_1 C7_1 C2_1 -3.8(5) . . . . ?
C1_4 B1_1 C7_1 C2_1 -122.8(4) . . . . ?
C1_3 B1_1 C7_1 C2_1 112.7(4) . . . . ?
N1_1 B1_1 C7_1 C6_1 176.1(3) . . . . ?
C1_4 B1_1 C7_1 C6_1 57.2(4) . . . . ?
C1_3 B1_1 C7_1 C6_1 -67.3(4) . . . . ?
C7_11 B1_11 N1_11 N2_11 -23.0(7) . . . . ?
C1_41 B1_11 N1_11 N2_11 -141.3(5) . . . . ?
C1_31 B1_11 N1_11 N2_11 91.6(6) . . . . ?
C7_11 B1_11 N1_11 C1_21 171.0(4) . . . . ?
C1_41 B1_11 N1_11 C1_21 52.6(6) . . . . ?
C1_31 B1_11 N1_11 C1_21 -74.5(5) . . . . ?
C1_21 N1_11 N2_11 C1_11 179.7(5) . . . . ?
B1_11 N1_11 N2_11 C1_11 12.1(8) . . . . ?
N1_11 N2_11 C1_11 C2_11 4.2(9) . . . . ?
N2_11 C1_11 C2_11 C7_11 -4.9(9) . . . . ?
N2_11 C1_11 C2_11 C3_11 172.3(8) . . . . ?
C7_11 C2_11 C3_11 C4_11 0.1(14) . . . . ?
C1_11 C2_11 C3_11 C4_11 -177.1(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 1.8(16) . . . . ?
C3_11 C4_11 C5_11 C6_11 -1.2(14) . . . . ?
C4_11 C5_11 C6_11 C7_11 -1.4(12) . . . . ?
C3_11 C2_11 C7_11 C6_11 -2.5(11) . . . . ?
C1_11 C2_11 C7_11 C6_11 174.7(6) . . . . ?
C3_11 C2_11 C7_11 B1_11 172.8(8) . . . . ?
C1_11 C2_11 C7_11 B1_11 -10.0(9) . . . . ?
C5_11 C6_11 C7_11 C2_11 3.1(11) . . . . ?
C5_11 C6_11 C7_11 B1_11 -172.1(5) . . . . ?
N1_11 B1_11 C7_11 C2_11 21.2(8) . . . . ?
C1_41 B1_11 C7_11 C2_11 140.1(6) . . . . ?
C1_31 B1_11 C7_11 C2_11 -94.8(7) . . . . ?
N1_11 B1_11 C7_11 C6_11 -163.7(6) . . . . ?
C1_41 B1_11 C7_11 C6_11 -44.9(8) . . . . ?
C1_31 B1_11 C7_11 C6_11 80.2(7) . . . . ?
N2_1 N1_1 C1_2 C2_2 -165.1(3) . . . . ?
B1_1 N1_1 C1_2 C2_2 28.2(4) . . . . ?
N2_1 N1_1 C1_2 C6_2 14.9(4) . . . . ?
B1_1 N1_1 C1_2 C6_2 -151.8(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.07(19) . . . . ?
N1_1 C1_2 C2_2 C3_2 179.9(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.2(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.2(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.2(4) . . . . ?
N1_1 C1_2 C6_2 C5_2 -179.8(4) . . . . ?
N2_11 N1_11 C1_21 C6_21 16.8(6) . . . . ?
B1_11 N1_11 C1_21 C6_21 -175.6(4) . . . . ?
N2_11 N1_11 C1_21 C2_21 -162.6(4) . . . . ?
B1_11 N1_11 C1_21 C2_21 5.0(6) . . . . ?
C6_21 C1_21 C2_21 C3_21 -0.1(2) . . . . ?
N1_11 C1_21 C2_21 C3_21 179.3(4) . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0(2) . . . . ?
C2_21 C3_21 C4_21 C5_21 0.1(5) . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0(7) . . . . ?
N1_11 C1_21 C6_21 C5_21 -179.3(5) . . . . ?
C2_21 C1_21 C6_21 C5_21 0.1(5) . . . . ?
C4_21 C5_21 C6_21 C1_21 -0.1(7) . . . . ?
N1_1 B1_1 C1_3 C6_3 80.3(4) . . . . ?
C7_1 B1_1 C1_3 C6_3 -35.6(4) . . . . ?
C1_4 B1_1 C1_3 C6_3 -155.5(3) . . . . ?
N1_1 B1_1 C1_3 C2_3 -96.5(4) . . . . ?
C7_1 B1_1 C1_3 C2_3 147.6(4) . . . . ?
C1_4 B1_1 C1_3 C2_3 27.7(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.8(5) . . . . ?
B1_1 C1_3 C2_3 C3_3 176.1(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.7(8) . . . . ?
C7_3 O1_3 C4_3 C3_3 179.8(7) . . . . ?
C7_3 O1_3 C4_3 C5_3 -10.0(13) . . . . ?
C2_3 C3_3 C4_3 O1_3 173.8(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.6(11) . . . . ?
O1_3 C4_3 C5_3 C6_3 -172.5(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.2(12) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(10) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.1(6) . . . . ?
B1_1 C1_3 C6_3 C5_3 -175.0(4) . . . . ?
N1_11 B1_11 C1_31 C6_31 -1.3(7) . . . . ?
C7_11 B1_11 C1_31 C6_31 113.1(6) . . . . ?
C1_41 B1_11 C1_31 C6_31 -125.4(5) . . . . ?
N1_11 B1_11 C1_31 C2_31 -172.4(5) . . . . ?
C7_11 B1_11 C1_31 C2_31 -58.1(7) . . . . ?
C1_41 B1_11 C1_31 C2_31 63.5(6) . . . . ?
C6_31 C1_31 C2_31 C3_31 -1.5(8) . . . . ?
B1_11 C1_31 C2_31 C3_31 170.4(5) . . . . ?
C1_31 C2_31 C3_31 C4_31 3.0(11) . . . . ?
C7_31 O1_31 C4_31 C5_31 13(2) . . . . ?
C7_31 O1_31 C4_31 C3_31 178.1(9) . . . . ?
C2_31 C3_31 C4_31 C5_31 -4(2) . . . . ?
C2_31 C3_31 C4_31 O1_31 -167.8(7) . . . . ?
O1_31 C4_31 C5_31 C6_31 163.1(11) . . . . ?
C3_31 C4_31 C5_31 C6_31 3(3) . . . . ?
C2_31 C1_31 C6_31 C5_31 0.2(9) . . . . ?
B1_11 C1_31 C6_31 C5_31 -171.4(7) . . . . ?
C4_31 C5_31 C6_31 C1_31 -1.0(17) . . . . ?
N1_1 B1_1 C1_4 C6_4 160.0(3) . . . . ?
C7_1 B1_1 C1_4 C6_4 -83.7(4) . . . . ?
C1_3 B1_1 C1_4 C6_4 37.6(4) . . . . ?
N1_1 B1_1 C1_4 C2_4 -29.7(4) . . . . ?
C7_1 B1_1 C1_4 C2_4 86.5(4) . . . . ?
C1_3 B1_1 C1_4 C2_4 -152.2(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.5(8) . . . . ?
B1_1 C1_4 C2_4 C3_4 -171.5(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.0(11) . . . . ?
C7_4 O1_4 C4_4 C5_4 1.2(13) . . . . ?
C7_4 O1_4 C4_4 C3_4 -179.3(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.6(13) . . . . ?
C2_4 C3_4 C4_4 O1_4 179.9(8) . . . . ?
O1_4 C4_4 C5_4 C6_4 179.1(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.4(13) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.9(8) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.4(5) . . . . ?
B1_1 C1_4 C6_4 C5_4 170.4(3) . . . . ?
N1_11 B1_11 C1_41 C2_41 55.1(7) . . . . ?
C7_11 B1_11 C1_41 C2_41 -61.4(8) . . . . ?
C1_31 B1_11 C1_41 C2_41 178.5(6) . . . . ?
N1_11 B1_11 C1_41 C6_41 -130.4(5) . . . . ?
C7_11 B1_11 C1_41 C6_41 113.1(6) . . . . ?
C1_31 B1_11 C1_41 C6_41 -6.9(7) . . . . ?
C6_41 C1_41 C2_41 C3_41 -0.1(15) . . . . ?
B1_11 C1_41 C2_41 C3_41 175.1(11) . . . . ?
C1_41 C2_41 C3_41 C4_41 -2(2) . . . . ?
C7_41 O1_41 C4_41 C3_41 -176.6(11) . . . . ?
C7_41 O1_41 C4_41 C5_41 -3(2) . . . . ?
C2_41 C3_41 C4_41 O1_41 176.0(15) . . . . ?
C2_41 C3_41 C4_41 C5_41 2(2) . . . . ?
O1_41 C4_41 C5_41 C6_41 -174.4(12) . . . . ?
C3_41 C4_41 C5_41 C6_41 -0.7(18) . . . . ?
C2_41 C1_41 C6_41 C5_41 1.8(9) . . . . ?
B1_11 C1_41 C6_41 C5_41 -173.1(5) . . . . ?
C4_41 C5_41 C6_41 C1_41 -1.3(12) . . . . ?
C4_6 O1_6 C1_6 C2_6 -17.7(3) . . . . ?
Li1_5 O1_6 C1_6 C2_6 169.3(2) . . . . ?
O1_6 C1_6 C2_6 C3_6 -5.5(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 25.3(3) . . . . ?
C1_6 O1_6 C4_6 C3_6 34.4(2) . . . . ?
Li1_5 O1_6 C4_6 C3_6 -151.51(19) . . . . ?
C2_6 C3_6 C4_6 O1_6 -36.6(3) . . . . ?
C2_7 C1_7 O1_7 C4_7 20.3(2) . . . . ?
C2_7 C1_7 O1_7 Li1_5 -142.9(2) . . . . ?
O1_7 C1_7 C2_7 C3_7 1.1(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -20.6(3) . . . . ?
C1_7 O1_7 C4_7 C3_7 -33.6(2) . . . . ?
Li1_5 O1_7 C4_7 C3_7 130.9(2) . . . . ?
C2_7 C3_7 C4_7 O1_7 33.3(3) . . . . ?
C4_8 O1_8 C1_8 C2_8 -29.0(4) . . . . ?
Li1_5 O1_8 C1_8 C2_8 173.4(3) . . . . ?
O1_8 C1_8 C2_8 C3_8 24.9(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 -11.9(4) . . . . ?
C1_8 O1_8 C4_8 C3_8 20.8(3) . . . . ?
Li1_5 O1_8 C4_8 C3_8 179.2(2) . . . . ?
C2_8 C3_8 C4_8 O1_8 -5.4(3) . . . . ?
C4_9 O1_9 C1_9 C2_9 -4.3(2) . . . . ?
Li1_5 O1_9 C1_9 C2_9 172.62(18) . . . . ?
O1_9 C1_9 C2_9 C3_9 26.4(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 -37.2(2) . . . . ?
C1_9 O1_9 C4_9 C3_9 -19.9(2) . . . . ?
Li1_5 O1_9 C4_9 C3_9 163.28(19) . . . . ?
C2_9 C3_9 C4_9 O1_9 35.5(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_5Biph[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453534'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 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         'C33 H38 B Li N2 O2'
_chemical_formula_sum            'C33 H38 B Li N2 O2'
_chemical_formula_weight         512.40
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'
Li Li 0.0008 0.0003 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   14.82620(10)
_cell_length_b                   10.01210(10)
_cell_length_c                   19.99020(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.70
_cell_angle_gamma                90
_cell_volume                     2924.94(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44909
_cell_measurement_theta_min      3.0120
_cell_measurement_theta_max      73.8140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.441
_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 -13 0.0723
1 0 13 0.0654
1 6 -1 0.1928
-1 -6 0 0.1864
-9 0 5 0.0444
9 -1 -4 0.0468
9 0 -5 0.0418
-9 2 4 0.0562
-8 -3 7 0.0836

_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.952
_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     43.00  90.00   0.50    0.18    --   83.50 -97.00-144.94   94
  2  ω     19.00  66.00   0.50    0.18    --   60.16 -95.00 -30.00   94
  3  ω     40.00  86.00   0.50    0.18    --   80.28 -95.00  90.00   92
  4  ω     19.00  66.00   0.50    0.18    --   60.16 -95.00 150.00   94
  5  ω     54.00 128.00   0.50    0.18    --   80.28  15.00 150.00  148
  6  ω     54.00 128.00   0.50    0.18    --   80.28  15.00-150.00  148
  7  ω     28.00  54.00   0.50    0.18    --   14.00  61.00-123.84   52
  8  ω     28.00  56.00   0.50    0.18    --   14.00  60.00 -80.01   56
  9  ω     58.00  88.00   0.50    0.18    --   42.00  52.00  20.25   60
 10  ω     32.00  60.00   0.50    0.18    --   18.00  59.00   6.84   56
 11  ω     54.00  85.00   0.50    0.18    --   38.00  51.00 -50.74   62
 12  ω     58.00  89.00   0.50    0.18    --   42.00  50.00  58.44   62
 13  ω     32.00  60.00   0.50    0.18    --   18.00  58.00 120.36   56
 14  ω     32.00  60.00   0.50    0.18    --   18.00  58.00 179.11   56
 15  ω    -92.00 -33.00   0.50    0.18    --  -76.35 112.00  60.00  118
 16  ω   -101.00 -34.00   0.50    0.18    --  -79.50 126.00 101.71  134
 17  ω    -85.00 -17.00   0.50    0.18    --  -61.81 125.00 150.00  136
 18  ω   -101.00 -33.00   0.50    0.18    --  -78.00 125.00  62.55  136
 19  ω    -96.00 -27.00   0.50    0.18    --  -71.98 125.00 -30.00  138
 20  ω    -96.00 -27.00   0.50    0.18    --  -71.98 125.00 -30.00  138
 21  ω    -97.00 -36.00   0.50    0.18    --  -79.50 115.00 -87.17  122
 22  ω    -97.00 -36.00   0.50    0.18    --  -79.50 115.00 -99.51  122
 23  ω   -100.00 -35.00   0.50    0.18    --  -79.50 124.00-143.82  130
 24  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00-167.91  122
 25  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00-167.91  122
 26  ω    -36.00 -10.00   0.50    0.18    --  -14.00 121.00-140.06   52
 27  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00 -20.76  122
 28  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00 -61.03  122
 29  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00  15.40  122
 30  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00  47.00  122
 31  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00 138.83  122
 32  ω    -97.00 -36.00   0.50    0.18    --  -79.50 114.00  97.07  122
 33  ω    -92.00 -33.00   0.50    0.18    --  -76.35 112.00 -30.00  118
 34  ω    -92.00 -33.00   0.50    0.18    --  -76.35 112.00-150.00  118
 35  ω   -124.00 -56.00   0.50    0.18    --  -76.35 -15.00-180.00  136
 36  ω   -122.00 -91.00   0.50    0.18    --  -78.00 -61.00-170.08   62
 37  ω   -123.00 -93.00   0.50    0.18    --  -79.50 -61.00 -95.58   60
 38  ω   -114.00 -85.00   0.50    0.18    --  -70.00 -59.00 -76.68   58
 39  ω   -122.00 -94.00   0.50    0.18    --  -79.50 -64.00  -8.66   56
 40  ω   -119.00 -88.00   0.50    0.18    --  -74.00 -57.00 -63.31   62
 41  ω   -119.00 -89.00   0.50    0.18    --  -74.00 -56.00-150.14   60
 42  ω   -126.00 -95.00   0.50    0.18    --  -79.50 -52.00 -88.45   62
 43  ω   -119.00 -88.00   0.50    0.18    --  -74.00 -58.00   5.78   62
 44  ω    -92.00 -61.00   0.50    0.18    --  -46.00 -52.00 -48.71   62
 45  ω   -100.00 -69.00   0.50    0.18    --  -54.00 -52.00  72.05   62
 46  ω   -118.00 -88.00   0.50    0.18    --  -74.00 -60.00 151.10   60
 47  ω    -96.00 -65.00   0.50    0.18    --  -50.00 -52.00 176.84   62
 48  ω   -109.00 -78.00   0.50    0.18    --  -62.00 -47.00 111.11   62
 49  ω   -119.00 -88.00   0.50    0.18    --  -74.00 -58.00 112.40   62
 50  ω   -126.00 -96.00   0.50    0.18    --  -79.50 -49.00  30.14   60
 51  ω   -127.00 -96.00   0.50    0.18    --  -79.50 -47.00  44.51   62
 52  ω   -122.00 -89.00   0.50    0.18    --  -74.00 -43.00  52.29   66
 53  ω   -106.00 -74.00   0.50    0.18    --  -58.00 -46.00 144.44   64
 54  ω   -128.00 -94.00   0.50    0.18    --  -79.50 -42.00  76.19   68
 55  ω   -124.00 -88.00   0.50    0.18    --  -76.35 -15.00   0.00   72
 56  ω   -108.00 -78.00   0.50    0.18    --  -62.00 -51.00 -64.22   60
 57  ω   -105.00 -74.00   0.50    0.18    --  -58.00 -48.00-110.53   62
 58  ω   -105.00 -74.00   0.50    0.18    --  -58.00 -47.00-144.20   62
 59  ω   -124.00 -56.00   0.50    0.18    --  -76.35 -15.00 -90.00  136
 60  ω   -124.00 -56.00   0.50    0.18    --  -76.35 -15.00 -60.00  136
 61  ω   -124.00 -56.00   0.50    0.18    --  -76.35 -15.00 150.00  136
 62  ω   -124.00 -91.00   0.50    0.18    --  -79.50-124.00 -77.81   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0812529000
_diffrn_orient_matrix_UB_12      0.0543654000
_diffrn_orient_matrix_UB_13      0.0509962000
_diffrn_orient_matrix_UB_21      -0.0669942000
_diffrn_orient_matrix_UB_22      0.0568932000
_diffrn_orient_matrix_UB_23      0.0438914000
_diffrn_orient_matrix_UB_31      0.0045487000
_diffrn_orient_matrix_UB_32      -0.1322244000
_diffrn_orient_matrix_UB_33      0.0398168000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            68337
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         75.101
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5864
_reflns_number_gt                5606
_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 2018/2 (Sheldrick, 2018)'"
_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          
;
 Both Et2O molecules are disordered. The atomic displacement parameters of 
 all Et2O atoms O1_4 to C4_61 were restraint with RIGU keyword in ShelXL 
 input ('enhanced rigid bond' restraint for all bonds in the connectivity 
 list) with esd = 0.016 . The displacement parameters of all Et2O atoms O1_4 
 to C4_61 were restrained to the same value with similarity restraint SIMU 
 (esd = 0.032) . The Uii displacement parameters of all Et2O atoms O1_4 to 
 C4_61 were restrained with ISOR keyword with esd = 0.016 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)+(0.0496P)²+0.9788P] 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         5864
_refine_ls_number_parameters     444
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043
_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
N1_1 N 0.73092(6) 0.63306(8) 0.29323(4) 0.02285(18) Uani 1 1 d . . . . .
C1_1 C 0.83466(7) 0.80717(10) 0.31147(5) 0.0244(2) Uani 1 1 d . . . . .
H1_1 H 0.858244 0.886155 0.294519 0.029 Uiso 1 1 calc R U . . .
B1_1 B 0.78356(7) 0.54129(11) 0.35062(6) 0.0212(2) Uani 1 1 d . . . . .
N2_1 N 0.76568(6) 0.75114(8) 0.27328(4) 0.02348(18) Uani 1 1 d . . . . .
C2_1 C 0.87931(7) 0.76101(10) 0.37755(5) 0.0232(2) Uani 1 1 d . . . . .
C3_1 C 0.85374(7) 0.63640(10) 0.40060(5) 0.0217(2) Uani 1 1 d . . . . .
C4_1 C 0.89596(7) 0.59755(10) 0.46564(5) 0.0249(2) Uani 1 1 d . . . . .
H4_1 H 0.879552 0.514459 0.483145 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.96118(7) 0.67660(11) 0.50551(5) 0.0275(2) Uani 1 1 d . . . . .
H5_1 H 0.988383 0.647197 0.549480 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.98661(7) 0.79871(11) 0.48103(6) 0.0285(2) Uani 1 1 d . . . . .
H6_1 H 1.031604 0.852501 0.507881 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.94568(7) 0.84091(10) 0.41717(6) 0.0270(2) Uani 1 1 d . . . . .
H7_1 H 0.962516 0.924170 0.400086 0.032 Uiso 1 1 calc R U . . .
C1_2 C 0.71861(6) 0.45531(10) 0.39300(5) 0.0210(2) Uani 1 1 d . . . . .
C2_2 C 0.64773(7) 0.49150(11) 0.42699(5) 0.0249(2) Uani 1 1 d . . . . .
H2_2 H 0.625400 0.580606 0.423543 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.60894(7) 0.39918(11) 0.46602(5) 0.0281(2) Uani 1 1 d . . . . .
H3_2 H 0.560261 0.425773 0.488486 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.64097(7) 0.26851(11) 0.47230(5) 0.0272(2) Uani 1 1 d . . . . .
H4_2 H 0.615303 0.206706 0.499888 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.71080(7) 0.22841(10) 0.43806(5) 0.0238(2) Uani 1 1 d . . . . .
H5_2 H 0.732727 0.139105 0.441772 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.74808(6) 0.32077(10) 0.39833(5) 0.0203(2) Uani 1 1 d . . . . .
C7_2 C 0.82013(6) 0.29765(10) 0.35683(5) 0.0202(2) Uani 1 1 d . . . . .
C8_2 C 0.86320(7) 0.17736(10) 0.34705(5) 0.0234(2) Uani 1 1 d . . . . .
H8_2 H 0.847947 0.098164 0.368825 0.028 Uiso 1 1 calc R U . . .
C9_2 C 0.92882(7) 0.17490(11) 0.30498(6) 0.0276(2) Uani 1 1 d . . . . .
H9_2 H 0.958864 0.093510 0.298045 0.033 Uiso 1 1 calc R U . . .
C10_2 C 0.95079(7) 0.29079(11) 0.27297(6) 0.0295(2) Uani 1 1 d . . . . .
H10_2 H 0.995408 0.288256 0.244005 0.035 Uiso 1 1 calc R U . . .
C11_2 C 0.90735(7) 0.41092(11) 0.28334(5) 0.0256(2) Uani 1 1 d . . . . .
H11_2 H 0.923259 0.489843 0.261647 0.031 Uiso 1 1 calc R U . . .
C12_2 C 0.84105(6) 0.41679(10) 0.32501(5) 0.0209(2) Uani 1 1 d . . . . .
C1_3 C 0.64821(7) 0.59924(10) 0.25162(5) 0.0227(2) Uani 1 1 d . . . . .
C2_3 C 0.62374(7) 0.46534(10) 0.23866(5) 0.0261(2) Uani 1 1 d . . . . .
H2_3 H 0.662315 0.395998 0.259510 0.031 Uiso 1 1 calc R U . . .
C3_3 C 0.54312(8) 0.43401(11) 0.19535(5) 0.0295(2) Uani 1 1 d . . . . .
H3_3 H 0.527496 0.342923 0.186579 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.48488(7) 0.53298(12) 0.16461(5) 0.0308(2) Uani 1 1 d . . . . .
H4_3 H 0.430582 0.510111 0.134337 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.50709(7) 0.66576(11) 0.17873(5) 0.0291(2) Uani 1 1 d . . . . .
H5_3 H 0.467208 0.734442 0.158746 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.58740(7) 0.69856(10) 0.22196(5) 0.0250(2) Uani 1 1 d . . . . .
H6_3 H 0.601508 0.789815 0.231672 0.030 Uiso 1 1 calc R U . . .
Li1_4 Li 0.73585(15) 0.8155(2) 0.17761(10) 0.0365(4) Uani 1 1 d . . . . .
O1_5 O 0.73731(6) 1.00827(10) 0.18134(7) 0.0267(3) Uani 0.857(3) 1 d . U P A 1
C1_5 C 0.66397(17) 1.0648(3) 0.21089(12) 0.0297(5) Uani 0.857(3) 1 d . U P A 1
H1A_5 H 0.679967 1.157414 0.225743 0.036 Uiso 0.857(3) 1 calc R U P A 1
H1B_5 H 0.655712 1.012225 0.251357 0.036 Uiso 0.857(3) 1 calc R U P A 1
C2_5 C 0.57492(9) 1.06548(14) 0.16029(7) 0.0304(3) Uani 0.857(3) 1 d . U P A 1
H2A_5 H 0.526163 1.104411 0.181640 0.046 Uiso 0.857(3) 1 calc R U P A 1
H2B_5 H 0.582733 1.118741 0.120540 0.046 Uiso 0.857(3) 1 calc R U P A 1
H2C_5 H 0.558505 0.973709 0.146127 0.046 Uiso 0.857(3) 1 calc R U P A 1
C3_5 C 0.78047(9) 1.10306(14) 0.14282(7) 0.0339(4) Uani 0.857(3) 1 d . U P A 1
H3A_5 H 0.795047 1.185919 0.169478 0.041 Uiso 0.857(3) 1 calc R U P A 1
H3B_5 H 0.738630 1.126068 0.100386 0.041 Uiso 0.857(3) 1 calc R U P A 1
C4_5 C 0.8661(3) 1.0425(5) 0.1266(3) 0.0431(11) Uani 0.857(3) 1 d . U P A 1
H4A_5 H 0.896183 1.106201 0.100284 0.065 Uiso 0.857(3) 1 calc R U P A 1
H4B_5 H 0.907317 1.020598 0.168790 0.065 Uiso 0.857(3) 1 calc R U P A 1
H4C_5 H 0.851075 0.960932 0.099912 0.065 Uiso 0.857(3) 1 calc R U P A 1
O1_51 O 0.7357(5) 0.9759(7) 0.1482(4) 0.0404(18) Uani 0.143(3) 1 d . U P A 2
C1_51 C 0.7111(9) 1.1074(14) 0.1757(7) 0.066(3) Uani 0.143(3) 1 d . U P A 2
H1A_51 H 0.760521 1.143239 0.210570 0.079 Uiso 0.143(3) 1 calc R U P A 2
H1B_51 H 0.693449 1.174621 0.139511 0.079 Uiso 0.143(3) 1 calc R U P A 2
C2_51 C 0.6392(17) 1.064(3) 0.2023(13) 0.085(8) Uani 0.143(3) 1 d . U P A 2
H2A_51 H 0.612267 1.138413 0.223737 0.128 Uiso 0.143(3) 1 calc R U P A 2
H2B_51 H 0.593308 1.025812 0.166265 0.128 Uiso 0.143(3) 1 calc R U P A 2
H2C_51 H 0.659503 0.994841 0.236396 0.128 Uiso 0.143(3) 1 calc R U P A 2
C3_51 C 0.7920(7) 1.0189(9) 0.0986(4) 0.042(2) Uani 0.143(3) 1 d . U P A 2
H3A_51 H 0.794713 0.945783 0.065668 0.050 Uiso 0.143(3) 1 calc R U P A 2
H3B_51 H 0.762518 1.096698 0.073279 0.050 Uiso 0.143(3) 1 calc R U P A 2
C4_51 C 0.885(2) 1.055(3) 0.1297(16) 0.041(5) Uani 0.143(3) 1 d . U P A 2
H4A_51 H 0.919465 1.083044 0.094287 0.061 Uiso 0.143(3) 1 calc R U P A 2
H4B_51 H 0.882974 1.128968 0.161617 0.061 Uiso 0.143(3) 1 calc R U P A 2
H4C_51 H 0.915185 0.977978 0.154002 0.061 Uiso 0.143(3) 1 calc R U P A 2
O1_6 O 0.7522(8) 0.7064(11) 0.1050(5) 0.0294(12) Uani 0.436(3) 1 d . U P A 1
C1_6 C 0.7077(6) 0.6974(9) 0.0310(5) 0.066(2) Uani 0.436(3) 1 d . U P A 1
H1A_6 H 0.729003 0.773301 0.006004 0.079 Uiso 0.436(3) 1 calc R U P A 1
H1B_6 H 0.728149 0.614011 0.011466 0.079 Uiso 0.436(3) 1 calc R U P A 1
C2_6 C 0.6089(7) 0.6988(9) 0.0207(5) 0.074(3) Uani 0.436(3) 1 d . U P A 1
H2A_6 H 0.584678 0.692701 -0.027890 0.111 Uiso 0.436(3) 1 calc R U P A 1
H2B_6 H 0.587089 0.622579 0.044330 0.111 Uiso 0.436(3) 1 calc R U P A 1
H2C_6 H 0.587943 0.782026 0.038863 0.111 Uiso 0.436(3) 1 calc R U P A 1
C3_6 C 0.76282(18) 0.5599(2) 0.12068(13) 0.0288(7) Uani 0.436(3) 1 d . U P A 1
H3A_6 H 0.706542 0.510659 0.101378 0.035 Uiso 0.436(3) 1 calc R U P A 1
H3B_6 H 0.775627 0.544967 0.170333 0.035 Uiso 0.436(3) 1 calc R U P A 1
C4_6 C 0.8422(2) 0.5150(3) 0.08844(17) 0.0411(9) Uani 0.436(3) 1 d . U P A 1
H4A_6 H 0.852813 0.419453 0.096888 0.062 Uiso 0.436(3) 1 calc R U P A 1
H4B_6 H 0.828379 0.531136 0.039419 0.062 Uiso 0.436(3) 1 calc R U P A 1
H4C_6 H 0.897060 0.565243 0.107970 0.062 Uiso 0.436(3) 1 calc R U P A 1
O1_61 O 0.7435(7) 0.6921(10) 0.1055(4) 0.046(2) Uani 0.564(3) 1 d . U P A 2
C1_61 C 0.7093(5) 0.7335(5) 0.0383(4) 0.0475(15) Uani 0.564(3) 1 d . U P A 2
H1A_61 H 0.755158 0.715341 0.008709 0.057 Uiso 0.564(3) 1 calc R U P A 2
H1B_61 H 0.696908 0.830705 0.037383 0.057 Uiso 0.564(3) 1 calc R U P A 2
C2_61 C 0.6232(5) 0.6591(5) 0.0129(4) 0.0455(12) Uani 0.564(3) 1 d . U P A 2
H2A_61 H 0.599180 0.687342 -0.033683 0.068 Uiso 0.564(3) 1 calc R U P A 2
H2B_61 H 0.636026 0.563083 0.013467 0.068 Uiso 0.564(3) 1 calc R U P A 2
H2C_61 H 0.577939 0.678127 0.042062 0.068 Uiso 0.564(3) 1 calc R U P A 2
C3_61 C 0.83077(16) 0.6082(2) 0.11616(14) 0.0444(7) Uani 0.564(3) 1 d . U P A 2
H3A_61 H 0.867807 0.628701 0.080619 0.053 Uiso 0.564(3) 1 calc R U P A 2
H3B_61 H 0.867932 0.628016 0.161004 0.053 Uiso 0.564(3) 1 calc R U P A 2
C4_61 C 0.8033(2) 0.4653(3) 0.11244(13) 0.0459(7) Uani 0.564(3) 1 d . U P A 2
H4A_61 H 0.858091 0.408971 0.119128 0.069 Uiso 0.564(3) 1 calc R U P A 2
H4B_61 H 0.766856 0.446082 0.147910 0.069 Uiso 0.564(3) 1 calc R U P A 2
H4C_61 H 0.766731 0.446765 0.067839 0.069 Uiso 0.564(3) 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
N1_1 N2_1 1.3753(11) . ?
N1_1 C1_3 1.4023(13) . ?
N1_1 B1_1 1.5708(13) . ?
C1_1 N2_1 1.2963(13) . ?
C1_1 C2_1 1.4498(14) . ?
C1_1 H1_1 0.9500 . ?
B1_1 C3_1 1.6241(14) . ?
B1_1 C1_2 1.6313(14) . ?
B1_1 C12_2 1.6399(14) . ?
N2_1 Li1_4 1.996(2) . ?
C2_1 C3_1 1.4041(14) . ?
C2_1 C7_1 1.4046(14) . ?
C3_1 C4_1 1.3996(14) . ?
C4_1 C5_1 1.3917(15) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3924(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3839(15) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.3921(14) . ?
C1_2 C6_2 1.4146(14) . ?
C2_2 C3_2 1.3948(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3903(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3929(15) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3927(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.4770(13) . ?
C7_2 C8_2 1.3923(14) . ?
C7_2 C12_2 1.4107(13) . ?
C8_2 C9_2 1.3894(15) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.3900(16) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.3962(15) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.3927(14) . ?
C11_2 H11_2 0.9500 . ?
C1_3 C2_3 1.4016(14) . ?
C1_3 C6_3 1.4046(14) . ?
C2_3 C3_3 1.3884(15) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3879(16) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3872(16) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3877(15) . ?
C5_3 H5_3 0.9500 . ?
C6_3 Li1_4 2.768(2) . ?
C6_3 H6_3 0.9500 . ?
Li1_4 O1_51 1.710(8) . ?
Li1_4 O1_6 1.865(7) . ?
Li1_4 O1_61 1.916(8) . ?
Li1_4 O1_5 1.931(2) . ?
Li1_4 C3_51 2.788(9) . ?
O1_5 C1_5 1.438(3) . ?
O1_5 C3_5 1.4384(16) . ?
C1_5 C2_5 1.522(2) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 C4_5 1.491(5) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_51 C3_51 1.463(12) . ?
O1_51 C1_51 1.495(15) . ?
C1_51 C2_51 1.34(3) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1B_51 0.9900 . ?
C2_51 H2A_51 0.9800 . ?
C2_51 H2B_51 0.9800 . ?
C2_51 H2C_51 0.9800 . ?
C3_51 C4_51 1.46(3) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 H4A_51 0.9800 . ?
C4_51 H4B_51 0.9800 . ?
C4_51 H4C_51 0.9800 . ?
O1_6 C3_6 1.502(11) . ?
O1_6 C1_6 1.517(14) . ?
C1_6 C2_6 1.445(13) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 C4_6 1.502(4) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
O1_61 C1_61 1.417(12) . ?
O1_61 C3_61 1.527(9) . ?
C1_61 C2_61 1.490(9) . ?
C1_61 H1A_61 0.9900 . ?
C1_61 H1B_61 0.9900 . ?
C2_61 H2A_61 0.9800 . ?
C2_61 H2B_61 0.9800 . ?
C2_61 H2C_61 0.9800 . ?
C3_61 C4_61 1.485(4) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 H4A_61 0.9800 . ?
C4_61 H4B_61 0.9800 . ?
C4_61 H4C_61 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
N2_1 N1_1 C1_3 111.63(8) . . ?
N2_1 N1_1 B1_1 123.38(8) . . ?
C1_3 N1_1 B1_1 124.69(8) . . ?
N2_1 C1_1 C2_1 126.34(9) . . ?
N2_1 C1_1 H1_1 116.8 . . ?
C2_1 C1_1 H1_1 116.8 . . ?
N1_1 B1_1 C3_1 107.12(8) . . ?
N1_1 B1_1 C1_2 115.08(8) . . ?
C3_1 B1_1 C1_2 111.28(8) . . ?
N1_1 B1_1 C12_2 115.91(8) . . ?
C3_1 B1_1 C12_2 108.95(8) . . ?
C1_2 B1_1 C12_2 98.30(8) . . ?
C1_1 N2_1 N1_1 119.88(8) . . ?
C1_1 N2_1 Li1_4 116.75(10) . . ?
N1_1 N2_1 Li1_4 121.47(9) . . ?
C3_1 C2_1 C7_1 121.55(9) . . ?
C3_1 C2_1 C1_1 118.37(9) . . ?
C7_1 C2_1 C1_1 120.08(9) . . ?
C4_1 C3_1 C2_1 116.65(9) . . ?
C4_1 C3_1 B1_1 123.26(9) . . ?
C2_1 C3_1 B1_1 119.96(9) . . ?
C5_1 C4_1 C3_1 122.19(10) . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C3_1 C4_1 H4_1 118.9 . . ?
C4_1 C5_1 C6_1 120.08(10) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C7_1 C6_1 C5_1 119.32(10) . . ?
C7_1 C6_1 H6_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C6_1 C7_1 C2_1 120.19(10) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C2_1 C7_1 H7_1 119.9 . . ?
C2_2 C1_2 C6_2 117.39(9) . . ?
C2_2 C1_2 B1_1 132.56(9) . . ?
C6_2 C1_2 B1_1 109.86(8) . . ?
C1_2 C2_2 C3_2 121.12(10) . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C4_2 C3_2 C2_2 120.49(10) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 119.85(10) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C6_2 C5_2 C4_2 119.22(10) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 121.87(9) . . ?
C5_2 C6_2 C7_2 127.62(9) . . ?
C1_2 C6_2 C7_2 110.51(8) . . ?
C8_2 C7_2 C12_2 121.82(9) . . ?
C8_2 C7_2 C6_2 127.35(9) . . ?
C12_2 C7_2 C6_2 110.82(8) . . ?
C9_2 C8_2 C7_2 119.00(9) . . ?
C9_2 C8_2 H8_2 120.5 . . ?
C7_2 C8_2 H8_2 120.5 . . ?
C8_2 C9_2 C10_2 120.41(10) . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C9_2 C10_2 C11_2 120.06(10) . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C12_2 C11_2 C10_2 120.99(10) . . ?
C12_2 C11_2 H11_2 119.5 . . ?
C10_2 C11_2 H11_2 119.5 . . ?
C11_2 C12_2 C7_2 117.71(9) . . ?
C11_2 C12_2 B1_1 132.46(9) . . ?
C7_2 C12_2 B1_1 109.67(8) . . ?
C2_3 C1_3 N1_1 120.92(9) . . ?
C2_3 C1_3 C6_3 118.13(9) . . ?
N1_1 C1_3 C6_3 120.95(9) . . ?
C3_3 C2_3 C1_3 120.01(10) . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C4_3 C3_3 C2_3 121.39(10) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C5_3 C4_3 C3_3 119.04(10) . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 120.19(10) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 121.18(10) . . ?
C5_3 C6_3 Li1_4 123.08(8) . . ?
C1_3 C6_3 Li1_4 86.92(7) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C1_3 C6_3 H6_3 119.4 . . ?
Li1_4 C6_3 H6_3 59.9 . . ?
O1_51 Li1_4 O1_61 110.1(4) . . ?
O1_6 Li1_4 O1_5 127.8(4) . . ?
O1_51 Li1_4 N2_1 128.3(3) . . ?
O1_6 Li1_4 N2_1 121.3(3) . . ?
O1_61 Li1_4 N2_1 118.7(3) . . ?
O1_5 Li1_4 N2_1 106.65(11) . . ?
O1_51 Li1_4 C6_3 123.5(3) . . ?
O1_6 Li1_4 C6_3 102.5(5) . . ?
O1_61 Li1_4 C6_3 96.9(4) . . ?
O1_5 Li1_4 C6_3 114.51(10) . . ?
N2_1 Li1_4 C6_3 67.43(7) . . ?
O1_51 Li1_4 C3_51 26.2(3) . . ?
O1_61 Li1_4 C3_51 89.1(4) . . ?
N2_1 Li1_4 C3_51 137.7(2) . . ?
C6_3 Li1_4 C3_51 145.1(2) . . ?
C1_5 O1_5 C3_5 113.29(14) . . ?
C1_5 O1_5 Li1_4 113.89(14) . . ?
C3_5 O1_5 Li1_4 129.92(12) . . ?
O1_5 C1_5 C2_5 111.11(19) . . ?
O1_5 C1_5 H1A_5 109.4 . . ?
C2_5 C1_5 H1A_5 109.4 . . ?
O1_5 C1_5 H1B_5 109.4 . . ?
C2_5 C1_5 H1B_5 109.4 . . ?
H1A_5 C1_5 H1B_5 108.0 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
O1_5 C3_5 C4_5 108.7(2) . . ?
O1_5 C3_5 H3A_5 110.0 . . ?
C4_5 C3_5 H3A_5 110.0 . . ?
O1_5 C3_5 H3B_5 110.0 . . ?
C4_5 C3_5 H3B_5 110.0 . . ?
H3A_5 C3_5 H3B_5 108.3 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_51 O1_51 C1_51 101.1(8) . . ?
C3_51 O1_51 Li1_4 122.8(6) . . ?
C1_51 O1_51 Li1_4 133.3(8) . . ?
C2_51 C1_51 O1_51 96.8(14) . . ?
C2_51 C1_51 H1A_51 112.4 . . ?
O1_51 C1_51 H1A_51 112.4 . . ?
C2_51 C1_51 H1B_51 112.4 . . ?
O1_51 C1_51 H1B_51 112.4 . . ?
H1A_51 C1_51 H1B_51 110.0 . . ?
C1_51 C2_51 H2A_51 109.5 . . ?
C1_51 C2_51 H2B_51 109.5 . . ?
H2A_51 C2_51 H2B_51 109.5 . . ?
C1_51 C2_51 H2C_51 109.5 . . ?
H2A_51 C2_51 H2C_51 109.5 . . ?
H2B_51 C2_51 H2C_51 109.5 . . ?
C4_51 C3_51 O1_51 113.0(13) . . ?
C4_51 C3_51 Li1_4 107.0(13) . . ?
O1_51 C3_51 Li1_4 31.0(4) . . ?
C4_51 C3_51 H3A_51 109.0 . . ?
O1_51 C3_51 H3A_51 109.0 . . ?
Li1_4 C3_51 H3A_51 83.5 . . ?
C4_51 C3_51 H3B_51 109.0 . . ?
O1_51 C3_51 H3B_51 109.0 . . ?
Li1_4 C3_51 H3B_51 135.8 . . ?
H3A_51 C3_51 H3B_51 107.8 . . ?
C3_51 C4_51 H4A_51 109.5 . . ?
C3_51 C4_51 H4B_51 109.5 . . ?
H4A_51 C4_51 H4B_51 109.5 . . ?
C3_51 C4_51 H4C_51 109.5 . . ?
H4A_51 C4_51 H4C_51 109.5 . . ?
H4B_51 C4_51 H4C_51 109.5 . . ?
C3_6 O1_6 C1_6 99.1(7) . . ?
C3_6 O1_6 Li1_4 115.6(6) . . ?
C1_6 O1_6 Li1_4 134.6(6) . . ?
C2_6 C1_6 O1_6 113.6(9) . . ?
C2_6 C1_6 H1A_6 108.8 . . ?
O1_6 C1_6 H1A_6 108.8 . . ?
C2_6 C1_6 H1B_6 108.8 . . ?
O1_6 C1_6 H1B_6 108.8 . . ?
H1A_6 C1_6 H1B_6 107.7 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
O1_6 C3_6 C4_6 105.4(5) . . ?
O1_6 C3_6 H3A_6 110.7 . . ?
C4_6 C3_6 H3A_6 110.7 . . ?
O1_6 C3_6 H3B_6 110.7 . . ?
C4_6 C3_6 H3B_6 110.7 . . ?
H3A_6 C3_6 H3B_6 108.8 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C1_61 O1_61 C3_61 116.9(6) . . ?
C1_61 O1_61 Li1_4 117.9(6) . . ?
C3_61 O1_61 Li1_4 114.0(6) . . ?
O1_61 C1_61 C2_61 109.1(7) . . ?
O1_61 C1_61 H1A_61 109.9 . . ?
C2_61 C1_61 H1A_61 109.9 . . ?
O1_61 C1_61 H1B_61 109.9 . . ?
C2_61 C1_61 H1B_61 109.9 . . ?
H1A_61 C1_61 H1B_61 108.3 . . ?
C1_61 C2_61 H2A_61 109.5 . . ?
C1_61 C2_61 H2B_61 109.5 . . ?
H2A_61 C2_61 H2B_61 109.5 . . ?
C1_61 C2_61 H2C_61 109.5 . . ?
H2A_61 C2_61 H2C_61 109.5 . . ?
H2B_61 C2_61 H2C_61 109.5 . . ?
C4_61 C3_61 O1_61 107.7(5) . . ?
C4_61 C3_61 H3A_61 110.2 . . ?
O1_61 C3_61 H3A_61 110.2 . . ?
C4_61 C3_61 H3B_61 110.2 . . ?
O1_61 C3_61 H3B_61 110.2 . . ?
H3A_61 C3_61 H3B_61 108.5 . . ?
C3_61 C4_61 H4A_61 109.5 . . ?
C3_61 C4_61 H4B_61 109.5 . . ?
H4A_61 C4_61 H4B_61 109.5 . . ?
C3_61 C4_61 H4C_61 109.5 . . ?
H4A_61 C4_61 H4C_61 109.5 . . ?
H4B_61 C4_61 H4C_61 109.5 . . ?

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
N2_1 N1_1 B1_1 C3_1 25.53(12) . . . . ?
C1_3 N1_1 B1_1 C3_1 -161.35(9) . . . . ?
N2_1 N1_1 B1_1 C1_2 149.83(9) . . . . ?
C1_3 N1_1 B1_1 C1_2 -37.05(13) . . . . ?
N2_1 N1_1 B1_1 C12_2 -96.31(11) . . . . ?
C1_3 N1_1 B1_1 C12_2 76.81(12) . . . . ?
C2_1 C1_1 N2_1 N1_1 -3.10(16) . . . . ?
C2_1 C1_1 N2_1 Li1_4 -167.66(11) . . . . ?
C1_3 N1_1 N2_1 C1_1 170.29(9) . . . . ?
B1_1 N1_1 N2_1 C1_1 -15.80(14) . . . . ?
C1_3 N1_1 N2_1 Li1_4 -25.90(13) . . . . ?
B1_1 N1_1 N2_1 Li1_4 148.02(10) . . . . ?
N2_1 C1_1 C2_1 C3_1 7.60(16) . . . . ?
N2_1 C1_1 C2_1 C7_1 -171.73(10) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.59(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.73(9) . . . . ?
C7_1 C2_1 C3_1 B1_1 -174.51(9) . . . . ?
C1_1 C2_1 C3_1 B1_1 6.16(14) . . . . ?
N1_1 B1_1 C3_1 C4_1 164.18(9) . . . . ?
C1_2 B1_1 C3_1 C4_1 37.59(13) . . . . ?
C12_2 B1_1 C3_1 C4_1 -69.72(12) . . . . ?
N1_1 B1_1 C3_1 C2_1 -19.99(12) . . . . ?
C1_2 B1_1 C3_1 C2_1 -146.58(9) . . . . ?
C12_2 B1_1 C3_1 C2_1 106.11(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.00(15) . . . . ?
B1_1 C3_1 C4_1 C5_1 174.96(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.12(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.70(16) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.12(16) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1.06(16) . . . . ?
C1_1 C2_1 C7_1 C6_1 178.25(10) . . . . ?
N1_1 B1_1 C1_2 C2_2 -52.57(14) . . . . ?
C3_1 B1_1 C1_2 C2_2 69.51(13) . . . . ?
C12_2 B1_1 C1_2 C2_2 -176.34(10) . . . . ?
N1_1 B1_1 C1_2 C6_2 132.64(9) . . . . ?
C3_1 B1_1 C1_2 C6_2 -105.28(9) . . . . ?
C12_2 B1_1 C1_2 C6_2 8.87(9) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.48(14) . . . . ?
B1_1 C1_2 C2_2 C3_2 -173.00(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.55(15) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.59(15) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.54(15) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.57(14) . . . . ?
C4_2 C5_2 C6_2 C7_2 -178.17(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.55(14) . . . . ?
B1_1 C1_2 C6_2 C5_2 173.13(8) . . . . ?
C2_2 C1_2 C6_2 C7_2 177.22(8) . . . . ?
B1_1 C1_2 C6_2 C7_2 -7.09(10) . . . . ?
C5_2 C6_2 C7_2 C8_2 2.51(16) . . . . ?
C1_2 C6_2 C7_2 C8_2 -177.25(9) . . . . ?
C5_2 C6_2 C7_2 C12_2 -178.67(9) . . . . ?
C1_2 C6_2 C7_2 C12_2 1.57(11) . . . . ?
C12_2 C7_2 C8_2 C9_2 0.23(15) . . . . ?
C6_2 C7_2 C8_2 C9_2 178.93(9) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.24(15) . . . . ?
C8_2 C9_2 C10_2 C11_2 0.46(16) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.67(16) . . . . ?
C10_2 C11_2 C12_2 C7_2 0.65(14) . . . . ?
C10_2 C11_2 C12_2 B1_1 175.61(10) . . . . ?
C8_2 C7_2 C12_2 C11_2 -0.43(14) . . . . ?
C6_2 C7_2 C12_2 C11_2 -179.33(8) . . . . ?
C8_2 C7_2 C12_2 B1_1 -176.49(8) . . . . ?
C6_2 C7_2 C12_2 B1_1 4.62(11) . . . . ?
N1_1 B1_1 C12_2 C11_2 53.64(14) . . . . ?
C3_1 B1_1 C12_2 C11_2 -67.22(13) . . . . ?
C1_2 B1_1 C12_2 C11_2 176.81(10) . . . . ?
N1_1 B1_1 C12_2 C7_2 -131.10(9) . . . . ?
C3_1 B1_1 C12_2 C7_2 108.04(9) . . . . ?
C1_2 B1_1 C12_2 C7_2 -7.92(9) . . . . ?
N2_1 N1_1 C1_3 C2_3 148.12(10) . . . . ?
B1_1 N1_1 C1_3 C2_3 -25.70(15) . . . . ?
N2_1 N1_1 C1_3 C6_3 -32.11(13) . . . . ?
B1_1 N1_1 C1_3 C6_3 154.07(10) . . . . ?
N1_1 C1_3 C2_3 C3_3 -177.66(10) . . . . ?
C6_3 C1_3 C2_3 C3_3 2.57(16) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.61(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.34(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.27(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.75(17) . . . . ?
C4_3 C5_3 C6_3 Li1_4 109.37(12) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2.66(15) . . . . ?
N1_1 C1_3 C6_3 C5_3 177.57(10) . . . . ?
C2_3 C1_3 C6_3 Li1_4 -129.99(10) . . . . ?
N1_1 C1_3 C6_3 Li1_4 50.24(10) . . . . ?
C3_5 O1_5 C1_5 C2_5 84.2(2) . . . . ?
Li1_4 O1_5 C1_5 C2_5 -78.50(19) . . . . ?
C1_5 O1_5 C3_5 C4_5 168.7(3) . . . . ?
Li1_4 O1_5 C3_5 C4_5 -32.1(3) . . . . ?
O1_61 Li1_4 O1_51 C3_51 -38.5(8) . . . . ?
N2_1 Li1_4 O1_51 C3_51 121.9(6) . . . . ?
C6_3 Li1_4 O1_51 C3_51 -151.7(5) . . . . ?
O1_61 Li1_4 O1_51 C1_51 164.3(10) . . . . ?
N2_1 Li1_4 O1_51 C1_51 -35.3(11) . . . . ?
C6_3 Li1_4 O1_51 C1_51 51.1(11) . . . . ?
C3_51 Li1_4 O1_51 C1_51 -157.2(14) . . . . ?
C3_51 O1_51 C1_51 C2_51 161.3(14) . . . . ?
Li1_4 O1_51 C1_51 C2_51 -38.1(18) . . . . ?
C1_51 O1_51 C3_51 C4_51 78.5(14) . . . . ?
Li1_4 O1_51 C3_51 C4_51 -84.8(14) . . . . ?
C1_51 O1_51 C3_51 Li1_4 163.3(11) . . . . ?
O1_5 Li1_4 O1_6 C3_6 170.3(5) . . . . ?
N2_1 Li1_4 O1_6 C3_6 16.5(10) . . . . ?
C6_3 Li1_4 O1_6 C3_6 -54.5(8) . . . . ?
O1_5 Li1_4 O1_6 C1_6 -53.7(16) . . . . ?
N2_1 Li1_4 O1_6 C1_6 152.5(11) . . . . ?
C6_3 Li1_4 O1_6 C1_6 81.5(14) . . . . ?
C3_6 O1_6 C1_6 C2_6 92.8(8) . . . . ?
Li1_4 O1_6 C1_6 C2_6 -47.8(17) . . . . ?
C1_6 O1_6 C3_6 C4_6 75.7(7) . . . . ?
Li1_4 O1_6 C3_6 C4_6 -134.4(6) . . . . ?
C3_61 O1_61 C1_61 C2_61 109.5(9) . . . . ?
Li1_4 O1_61 C1_61 C2_61 -108.8(7) . . . . ?
C1_61 O1_61 C3_61 C4_61 -93.0(8) . . . . ?
Li1_4 O1_61 C3_61 C4_61 123.8(6) . . . . ?


####################################################################### 
# 
# 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_5Ph[Me]
_database_code_depnum_ccdc_archive 'CCDC 2453541'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-03
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H23 B N2'
_chemical_formula_sum            'C26 H23 B N2'
_chemical_formula_weight         374.27
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                   14.1594(4)
_cell_length_b                   9.8690(2)
_cell_length_c                   15.6500(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.203(3)
_cell_angle_gamma                90
_cell_volume                     2038.87(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13743
_cell_measurement_theta_min      3.5830
_cell_measurement_theta_max      71.8170

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.797
_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
-9 0 1 0.0450
9 0 -1 0.0369
3 6 0 0.0686
3 -6 -1 0.0990
-8 0 8 0.0227
8 0 -8 0.0065

_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.984
_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    -89.00 -58.00   0.50    0.37    --  -42.00 -43.00   5.05   62
  2  ω    -67.00 -38.00   0.50    0.37    --  -22.00 -52.00  57.55   58
  3  ω    -87.00 -58.00   0.50    0.37    --  -42.00 -52.00 107.41   58
  4  ω   -110.00 -83.00   0.50    0.37    --  -66.00 -55.00 -22.63   54
  5  ω   -121.00 -93.00   0.50    0.37    --  -78.50 -61.00  49.18   56
  6  ω   -118.00 -90.00   0.50    0.37    --  -74.00 -55.00 172.88   56
  7  ω   -123.00 -95.00   0.50    0.37    --  -78.50 -53.00 102.44   56
  8  ω   -118.00 -89.00   0.50    0.37    --  -74.00 -56.00  81.60   58
  9  ω   -124.00 -95.00   0.50    0.37    --  -78.50 -51.00  60.41   58
 10  ω   -124.00 -95.00   0.50    0.37    --  -78.50 -51.00 145.95   58
 11  ω   -103.00 -75.00   0.50    0.37    --  -58.00 -50.00  77.22   56
 12  ω   -123.00 -95.00   0.50    0.37    --  -78.50 -52.00 -20.82   56
 13  ω   -124.00 -96.00   0.50    0.37    --  -78.50 -49.00 -45.84   56
 14  ω   -123.00 -95.00   0.50    0.37    --  -78.50 -53.00 -67.21   56
 15  ω    -99.00 -71.00   0.50    0.37    --  -54.00 -51.00-117.36   56
 16  ω   -112.00 -83.00   0.50    0.37    --  -66.00 -48.00-165.79   58
 17  ω    -99.00 -71.00   0.50    0.37    --  -54.00 -50.00 -75.03   56
 18  ω   -108.00 -78.00   0.50    0.37    --  -62.00 -45.00-144.74   60
 19  ω   -125.00 -95.00   0.50    0.37    --  -78.50 -47.00 -34.00   60
 20  ω   -125.00 -94.00   0.50    0.37    --  -78.50 -44.00   4.29   62
 21  ω   -100.00 -71.00   0.50    0.37    --  -54.00 -48.00  -8.82   58
 22  ω   -126.00 -93.00   0.50    0.37    --  -78.50 -40.00  61.30   66
 23  ω   -121.00 -89.00   0.50    0.37    --  -74.00 -42.00 110.03   64
 24  ω   -104.00 -75.00   0.50    0.37    --  -58.00 -49.00 159.58   58
 25  ω     -1.00  25.00   0.50    0.37    --  -14.00  70.00 -95.34   52
 26  ω    -99.00 -35.00   0.50    0.37    --  -78.50 123.00  -7.04  128
 27  ω    -99.00 -35.00   0.50    0.37    --  -78.50 123.00 -28.01  128
 28  ω    -99.00 -35.00   0.50    0.37    --  -78.50 122.00   9.20  128
 29  ω    -99.00 -35.00   0.50    0.37    --  -78.50 122.00  87.92  128
 30  ω   -102.00 -35.00   0.50    0.37    --  -78.50 131.00 166.55  134
 31  ω    -40.00 -13.00   0.50    0.37    --  -18.00 125.00  36.57   54
 32  ω    -89.00 -33.00   0.50    0.37    --  -75.18 112.00   0.00  112
 33  ω    -97.00 -36.00   0.50    0.37    --  -78.50 118.00 -35.67  122
 34  ω    -89.00 -33.00   0.50    0.37    --  -75.18 112.00  30.00  112
 35  ω    -96.00 -36.00   0.50    0.37    --  -78.50 116.00 -93.60  120
 36  ω    -89.00 -33.00   0.50    0.37    --  -75.18 112.00-150.00  112
 37  ω    -89.00 -33.00   0.50    0.37    --  -75.18 112.00-120.00  112
 38  ω    -99.00 -35.00   0.50    0.37    --  -78.50 121.00-141.62  128
 39  ω    -85.00 -38.00   0.50    0.37    --  -78.50 100.00-105.68   94
 40  ω    -69.00 -20.00   0.50    0.37    --  -60.27 102.00  97.00   98
 41  ω    -83.00 -34.00   0.50    0.37    --  -75.18 102.00  97.00   98
 42  ω    -78.00 -29.00   0.50    0.37    --  -69.75 102.00  97.00   98
 43  ω     31.00  80.00   0.50    0.37    --   71.60-102.00  -6.00   98
 44  ω     37.00  92.00   0.50    0.37    --   78.62-112.00 -90.00  110
 45  ω     39.00 100.00   0.50    0.37    --   82.25-123.00-139.28  122
 46  ω     37.00  92.00   0.50    0.37    --   78.62-112.00-180.00  110
 47  ω     37.00  92.00   0.50    0.37    --   78.62-112.00 -60.00  110
 48  ω     37.00  92.00   0.50    0.37    --   78.62-112.00-120.00  110
 49  ω     37.00  92.00   0.50    0.37    --   78.62-112.00   0.00  110
 50  ω     38.00  87.00   0.50    0.37    --   78.62-102.00  -6.00   98
 51  ω     37.00  92.00   0.50    0.37    --   78.62-112.00 120.00  110
 52  ω     40.00  98.00   0.50    0.37    --   82.25-116.00 150.99  116
 53  ω     18.00  67.00   0.50    0.37    --   58.93-102.00  -6.00   98
 54  ω     45.00 126.00   0.50    0.37    --   78.62  15.00-180.00  162
 55  ω     45.00 126.00   0.50    0.37    --   78.62  15.00-120.00  162
 56  ω     33.00  60.00   0.50    0.37    --   18.00  59.00 -88.42   54
 57  ω     45.00 126.00   0.50    0.37    --   78.62  15.00-180.00  162
 58  ω     45.00 126.00   0.50    0.37    --   78.62  15.00 -30.00  162
 59  ω     45.00 126.00   0.50    0.37    --   78.62  15.00  90.00  162
 60  ω     45.00 126.00   0.50    0.37    --   78.62  15.00  90.00  162
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0017931000
_diffrn_orient_matrix_UB_12      -0.1089969000
_diffrn_orient_matrix_UB_13      -0.0710229000
_diffrn_orient_matrix_UB_21      -0.0104158000
_diffrn_orient_matrix_UB_22      0.1114161000
_diffrn_orient_matrix_UB_23      -0.0717985000
_diffrn_orient_matrix_UB_31      0.1162393000
_diffrn_orient_matrix_UB_32      0.0082954000
_diffrn_orient_matrix_UB_33      0.0309128000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            45457
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.613
_diffrn_reflns_theta_max         73.702
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3972
_reflns_number_gt                3261
_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 2018/2 (Sheldrick, 2018)'"
_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)+(0.0608P)²+0.7632P] 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         3972
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_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
N1_1 N 0.61777(9) 0.27261(12) 0.42400(8) 0.0230(3) Uani 1 1 d . . . . .
C1_1 C 0.60456(11) 0.49551(15) 0.47277(11) 0.0243(3) Uani 1 1 d . . . . .
H1_1 H 0.601444 0.553334 0.520207 0.029 Uiso 1 1 calc R U . . .
B1_1 B 0.53880(13) 0.30868(17) 0.32374(12) 0.0234(4) Uani 1 1 d . . . . .
N2_1 N 0.62638(9) 0.36754(13) 0.49154(8) 0.0235(3) Uani 1 1 d . . . . .
C2_1 C 0.58510(11) 0.55244(16) 0.38346(10) 0.0236(3) Uani 1 1 d . . . . .
C3_1 C 0.59226(11) 0.69345(16) 0.37474(11) 0.0257(3) Uani 1 1 d . . . . .
H3_1 H 0.604313 0.750726 0.426399 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.58167(12) 0.74814(16) 0.29058(11) 0.0289(4) Uani 1 1 d . . . . .
H4_1 H 0.585342 0.843419 0.283719 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.56558(13) 0.66273(16) 0.21584(11) 0.0295(4) Uani 1 1 d . . . . .
H5_1 H 0.560296 0.699922 0.158298 0.035 Uiso 1 1 calc R U . . .
C6_1 C 0.55719(12) 0.52392(16) 0.22460(11) 0.0274(3) Uani 1 1 d . . . . .
H6_1 H 0.547119 0.467502 0.172859 0.033 Uiso 1 1 calc R U . . .
C7_1 C 0.56314(11) 0.46476(15) 0.30750(10) 0.0237(3) Uani 1 1 d . . . . .
C8_1 C 0.65111(13) 0.31580(17) 0.58574(11) 0.0293(4) Uani 1 1 d . . . . .
H8A_1 H 0.640394 0.387681 0.624487 0.044 Uiso 1 1 calc R U . . .
H8B_1 H 0.722095 0.286837 0.610438 0.044 Uiso 1 1 calc R U . . .
H8C_1 H 0.607228 0.238571 0.584782 0.044 Uiso 1 1 calc R U . . .
C1_2 C 0.70387(11) 0.18676(15) 0.44614(10) 0.0225(3) Uani 1 1 d . . . . .
C2_2 C 0.80154(12) 0.23617(16) 0.49155(10) 0.0252(3) Uani 1 1 d . . . . .
H2_2 H 0.811534 0.329398 0.507374 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.88391(12) 0.14995(17) 0.51364(11) 0.0283(4) Uani 1 1 d . . . . .
H3_2 H 0.950094 0.183497 0.546282 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.87014(12) 0.01469(16) 0.48827(11) 0.0282(3) Uani 1 1 d . . . . .
H4_2 H 0.926767 -0.044502 0.503554 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.77358(12) -0.03389(16) 0.44057(11) 0.0279(3) Uani 1 1 d . . . . .
H5_2 H 0.764394 -0.125850 0.421382 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.69018(12) 0.05085(15) 0.42063(10) 0.0249(3) Uani 1 1 d . . . . .
H6_2 H 0.623926 0.016285 0.389666 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.55322(11) 0.20568(15) 0.24874(10) 0.0230(3) Uani 1 1 d . . . . .
C2_3 C 0.64135(12) 0.20692(16) 0.22715(11) 0.0275(3) Uani 1 1 d . . . . .
H2_3 H 0.693190 0.270573 0.256807 0.033 Uiso 1 1 calc R U . . .
C3_3 C 0.65497(13) 0.11790(17) 0.16374(11) 0.0305(4) Uani 1 1 d . . . . .
H3_3 H 0.716074 0.120125 0.151701 0.037 Uiso 1 1 calc R U . . .
C4_3 C 0.57942(13) 0.02560(17) 0.11788(11) 0.0301(4) Uani 1 1 d . . . . .
H4_3 H 0.588483 -0.035175 0.074400 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.49095(12) 0.02321(16) 0.13624(11) 0.0277(3) Uani 1 1 d . . . . .
H5_3 H 0.438607 -0.038867 0.104857 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.47851(12) 0.11164(15) 0.20063(10) 0.0243(3) Uani 1 1 d . . . . .
H6_3 H 0.417304 0.108254 0.212450 0.029 Uiso 1 1 calc R U . . .
C1_4 C 0.42554(11) 0.29763(15) 0.32853(10) 0.0238(3) Uani 1 1 d . . . . .
C2_4 C 0.34621(12) 0.38371(16) 0.27840(11) 0.0272(3) Uani 1 1 d . . . . .
H2_4 H 0.359596 0.454443 0.243182 0.033 Uiso 1 1 calc R U . . .
C3_4 C 0.24825(13) 0.36916(18) 0.27840(12) 0.0327(4) Uani 1 1 d . . . . .
H3_4 H 0.196500 0.430222 0.244250 0.039 Uiso 1 1 calc R U . . .
C4_4 C 0.22632(13) 0.26567(19) 0.32820(12) 0.0349(4) Uani 1 1 d . . . . .
H4_4 H 0.159621 0.255088 0.328174 0.042 Uiso 1 1 calc R U . . .
C5_4 C 0.30282(13) 0.17774(18) 0.37806(12) 0.0334(4) Uani 1 1 d . . . . .
H5_4 H 0.288476 0.105905 0.411914 0.040 Uiso 1 1 calc R U . . .
C6_4 C 0.40066(12) 0.19471(16) 0.37851(11) 0.0281(3) Uani 1 1 d . . . . .
H6_4 H 0.452331 0.134471 0.413912 0.034 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
N1_1 N2_1 1.3844(17) . ?
N1_1 C1_2 1.4208(19) . ?
N1_1 B1_1 1.603(2) . ?
C1_1 N2_1 1.308(2) . ?
C1_1 C2_1 1.438(2) . ?
C1_1 H1_1 0.9500 . ?
B1_1 C7_1 1.618(2) . ?
B1_1 C1_3 1.621(2) . ?
B1_1 C1_4 1.636(2) . ?
N2_1 C8_1 1.4777(19) . ?
C2_1 C3_1 1.406(2) . ?
C2_1 C7_1 1.411(2) . ?
C3_1 C4_1 1.380(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.392(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.397(2) . ?
C6_1 H6_1 0.9500 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C1_2 C6_2 1.393(2) . ?
C1_2 C2_2 1.394(2) . ?
C2_2 C3_2 1.383(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.386(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.404(2) . ?
C1_3 C2_3 1.406(2) . ?
C2_3 C3_3 1.390(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.401(2) . ?
C1_4 C6_4 1.402(2) . ?
C2_4 C3_4 1.394(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.386(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.387(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.393(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?

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
N2_1 N1_1 C1_2 112.73(12) . . ?
N2_1 N1_1 B1_1 115.76(11) . . ?
C1_2 N1_1 B1_1 127.18(12) . . ?
N2_1 C1_1 C2_1 122.84(14) . . ?
N2_1 C1_1 H1_1 118.6 . . ?
C2_1 C1_1 H1_1 118.6 . . ?
N1_1 B1_1 C7_1 104.61(12) . . ?
N1_1 B1_1 C1_3 110.10(12) . . ?
C7_1 B1_1 C1_3 113.17(13) . . ?
N1_1 B1_1 C1_4 106.78(12) . . ?
C7_1 B1_1 C1_4 109.80(12) . . ?
C1_3 B1_1 C1_4 111.95(12) . . ?
C1_1 N2_1 N1_1 122.24(13) . . ?
C1_1 N2_1 C8_1 120.61(13) . . ?
N1_1 N2_1 C8_1 116.84(12) . . ?
C3_1 C2_1 C7_1 121.81(14) . . ?
C3_1 C2_1 C1_1 119.09(14) . . ?
C7_1 C2_1 C1_1 119.06(14) . . ?
C4_1 C3_1 C2_1 119.54(14) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C3_1 C4_1 C5_1 119.56(15) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C6_1 C5_1 C4_1 120.61(15) . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C5_1 C6_1 C7_1 121.75(15) . . ?
C5_1 C6_1 H6_1 119.1 . . ?
C7_1 C6_1 H6_1 119.1 . . ?
C6_1 C7_1 C2_1 116.54(14) . . ?
C6_1 C7_1 B1_1 126.78(14) . . ?
C2_1 C7_1 B1_1 116.49(13) . . ?
N2_1 C8_1 H8A_1 109.5 . . ?
N2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
N2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_2 C1_2 C2_2 119.50(14) . . ?
C6_2 C1_2 N1_1 119.09(13) . . ?
C2_2 C1_2 N1_1 121.41(13) . . ?
C3_2 C2_2 C1_2 120.24(14) . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C2_2 C3_2 C4_2 120.17(15) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 119.79(15) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 120.44(15) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 119.81(14) . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C1_2 C6_2 H6_2 120.1 . . ?
C6_3 C1_3 C2_3 116.04(14) . . ?
C6_3 C1_3 B1_1 122.36(14) . . ?
C2_3 C1_3 B1_1 121.60(13) . . ?
C3_3 C2_3 C1_3 122.04(15) . . ?
C3_3 C2_3 H2_3 119.0 . . ?
C1_3 C2_3 H2_3 119.0 . . ?
C2_3 C3_3 C4_3 120.19(15) . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.31(15) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 C6_3 120.07(15) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 122.33(15) . . ?
C5_3 C6_3 H6_3 118.8 . . ?
C1_3 C6_3 H6_3 118.8 . . ?
C2_4 C1_4 C6_4 116.06(15) . . ?
C2_4 C1_4 B1_1 122.33(14) . . ?
C6_4 C1_4 B1_1 121.47(14) . . ?
C3_4 C2_4 C1_4 122.26(16) . . ?
C3_4 C2_4 H2_4 118.9 . . ?
C1_4 C2_4 H2_4 118.9 . . ?
C4_4 C3_4 C2_4 120.06(16) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 119.27(16) . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C4_4 C5_4 C6_4 120.04(16) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 122.29(16) . . ?
C5_4 C6_4 H6_4 118.9 . . ?
C1_4 C6_4 H6_4 118.9 . . ?

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
N2_1 N1_1 B1_1 C7_1 46.60(16) . . . . ?
C1_2 N1_1 B1_1 C7_1 -108.19(16) . . . . ?
N2_1 N1_1 B1_1 C1_3 168.50(12) . . . . ?
C1_2 N1_1 B1_1 C1_3 13.7(2) . . . . ?
N2_1 N1_1 B1_1 C1_4 -69.77(15) . . . . ?
C1_2 N1_1 B1_1 C1_4 135.44(14) . . . . ?
C2_1 C1_1 N2_1 N1_1 -9.8(2) . . . . ?
C2_1 C1_1 N2_1 C8_1 176.71(14) . . . . ?
C1_2 N1_1 N2_1 C1_1 133.45(15) . . . . ?
B1_1 N1_1 N2_1 C1_1 -24.96(19) . . . . ?
C1_2 N1_1 N2_1 C8_1 -52.88(17) . . . . ?
B1_1 N1_1 N2_1 C8_1 148.71(13) . . . . ?
N2_1 C1_1 C2_1 C3_1 -161.09(15) . . . . ?
N2_1 C1_1 C2_1 C7_1 16.5(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -2.6(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 174.88(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.9(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.8(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 -4.2(2) . . . . ?
C5_1 C6_1 C7_1 B1_1 170.53(15) . . . . ?
C3_1 C2_1 C7_1 C6_1 5.1(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 -172.38(14) . . . . ?
C3_1 C2_1 C7_1 B1_1 -170.16(14) . . . . ?
C1_1 C2_1 C7_1 B1_1 12.3(2) . . . . ?
N1_1 B1_1 C7_1 C6_1 145.29(15) . . . . ?
C1_3 B1_1 C7_1 C6_1 25.4(2) . . . . ?
C1_4 B1_1 C7_1 C6_1 -100.45(17) . . . . ?
N1_1 B1_1 C7_1 C2_1 -39.95(17) . . . . ?
C1_3 B1_1 C7_1 C2_1 -159.80(13) . . . . ?
C1_4 B1_1 C7_1 C2_1 74.31(16) . . . . ?
N2_1 N1_1 C1_2 C6_2 143.43(14) . . . . ?
B1_1 N1_1 C1_2 C6_2 -61.1(2) . . . . ?
N2_1 N1_1 C1_2 C2_2 -37.51(19) . . . . ?
B1_1 N1_1 C1_2 C2_2 117.92(17) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.0(2) . . . . ?
N1_1 C1_2 C2_2 C3_2 178.92(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.1(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2.1(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.1(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(2) . . . . ?
N1_1 C1_2 C6_2 C5_2 179.08(14) . . . . ?
N1_1 B1_1 C1_3 C6_3 113.61(15) . . . . ?
C7_1 B1_1 C1_3 C6_3 -129.72(15) . . . . ?
C1_4 B1_1 C1_3 C6_3 -5.0(2) . . . . ?
N1_1 B1_1 C1_3 C2_3 -67.33(18) . . . . ?
C7_1 B1_1 C1_3 C2_3 49.34(19) . . . . ?
C1_4 B1_1 C1_3 C2_3 174.07(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.7(2) . . . . ?
B1_1 C1_3 C2_3 C3_3 179.21(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.4(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.2(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.2(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.9(2) . . . . ?
B1_1 C1_3 C6_3 C5_3 180.00(14) . . . . ?
N1_1 B1_1 C1_4 C2_4 145.01(14) . . . . ?
C7_1 B1_1 C1_4 C2_4 32.15(19) . . . . ?
C1_3 B1_1 C1_4 C2_4 -94.43(17) . . . . ?
N1_1 B1_1 C1_4 C6_4 -39.47(18) . . . . ?
C7_1 B1_1 C1_4 C6_4 -152.33(14) . . . . ?
C1_3 B1_1 C1_4 C6_4 81.08(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5(2) . . . . ?
B1_1 C1_4 C2_4 C3_4 176.20(14) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.9(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.3(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.6(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.1(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.5(2) . . . . ?
B1_1 C1_4 C6_4 C5_4 -175.26(14) . . . . ?


####################################################################### 
# 
# 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_8Ph[TBA]
_database_code_depnum_ccdc_archive 'CCDC 2453537'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6d (K.Radacki, 2005-25)'
_audit_creation_date             2025-04-30
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C26 H22 B N2, C16 H36 N'
_chemical_formula_sum            'C42 H58 B N3'
_chemical_formula_weight         615.72
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                   9.6431(2)
_cell_length_b                   18.5866(4)
_cell_length_c                   20.3530(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.344(2)
_cell_angle_gamma                90
_cell_volume                     3632.06(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30404
_cell_measurement_theta_min      3.1710
_cell_measurement_theta_max      73.5450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 -12 0 0.0865
1 -4 12 0.0674
6 0 -3 0.0452
4 9 -3 0.0562
-1 -5 -12 0.0538
1 12 -1 0.0425
5 -7 -4 0.0699
-1 8 10 0.0707
-6 0 3 0.0480
-1 2 13 0.0576
4 -5 -9 0.0491

_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.958
_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     54.00  84.00   0.50    3.45    --   38.00  52.00  64.05   60
  2  ω    -90.00 -57.00   0.50    3.45    --  -42.00 -42.00 110.36   66
  3  ω    -95.00 -60.00   0.50    3.45    --  -46.00 -36.00  20.82   70
  4  ω     62.00  93.00   0.50    3.45    --   46.00  51.00  88.00   62
  5  ω    -96.00 -65.00   0.50    3.45    --  -50.00 -52.00-114.97   62
  6  ω    -98.00 -65.00   0.50    3.45    --  -50.00 -43.00  98.52   66
  7  ω   -100.00 -69.00   0.50    3.45    --  -54.00 -52.00 163.95   62
  8  ω   -100.00 -69.00   0.50    3.45    --  -54.00 -52.00 -48.21   62
  9  ω   -105.00 -74.00   0.50    3.45    --  -58.00 -49.00-134.99   62
 10  ω   -104.00 -74.00   0.50    3.45    --  -58.00 -51.00  83.94   60
 11  ω     19.00  84.00   0.50    3.45    --   59.74-125.00-120.00  130
 12  ω     19.00  84.00   0.50    3.45    --   59.74-125.00-120.00  130
 13  ω   -113.00 -82.00   0.50    3.45    --  -66.00 -48.00 -51.47   62
 14  ω   -114.00 -81.00   0.50    3.45    --  -66.00 -43.00 -22.29   66
 15  ω    -95.00 -27.00   0.50    3.45    --  -71.48 125.00 -30.00  136
 16  ω   -100.00 -28.00   0.50    3.45    --  -74.00 127.00-133.82  144
 17  ω   -122.00 -89.00   0.50    3.45    --  -74.00 -45.00-150.41   66
 18  ω   -119.00 -89.00   0.50    3.45    --  -74.00 -56.00  83.45   60
 19  ω   -124.00 -56.00   0.50    3.45    --  -76.43 -15.00  60.00  136
 20  ω   -124.00 -56.00   0.50    3.45    --  -76.43 -15.00   0.00  136
 21  ω    -92.00 -33.00   0.50    3.45    --  -76.43 112.00 150.00  118
 22  ω    -92.00 -33.00   0.50    3.45    --  -76.43 112.00 -60.00  118
 23  ω    -99.00 -33.00   0.50    3.45    --  -78.00 122.00-147.67  132
 24  ω   -105.00 -35.00   0.50    3.45    --  -79.50 135.00  89.46  140
 25  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00 -99.51  122
 26  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00  -6.21  122
 27  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00  84.06  122
 28  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00 175.64  122
 29  ω   -126.00 -95.00   0.50    3.45    --  -79.50 -51.00 154.27   62
 30  ω    -97.00 -36.00   0.50    3.45    --  -79.50 115.00 142.07  122
 31  ω    -97.00 -35.00   0.50    3.45    --  -79.50 116.00 -69.93  124
 32  ω    -97.00 -36.00   0.50    3.45    --  -79.50 115.00-122.32  122
 33  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00  14.02  122
 34  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00 129.58  122
 35  ω   -126.00 -96.00   0.50    3.45    --  -79.50 -49.00  16.96   60
 36  ω    -97.00 -36.00   0.50    3.45    --  -79.50 115.00-153.64  122
 37  ω   -122.00 -95.00   0.50    3.45    --  -79.50 -65.00  14.15   54
 38  ω   -126.00 -96.00   0.50    3.45    --  -79.50 -49.00-178.87   60
 39  ω    -97.00 -36.00   0.50    3.45    --  -79.50 114.00 -44.28  122
 40  ω     40.00  86.00   0.50    3.45    --   80.29 -95.00 -60.00   92
 41  ω     54.00 128.00   0.50    3.45    --   80.29  15.00 -90.00  148
 42  ω     40.00  86.00   0.50    3.45    --   80.29 -95.00 120.00   92
 43  ω     54.00 128.00   0.50    3.45    --   80.29  15.00  30.00  148
 44  ω     54.00 128.00   0.50    3.45    --   80.29  15.00 -30.00  148
 45  ω     40.00  93.00   0.50    3.45    --   83.50-105.00 105.47  106
 46  ω     42.00  93.00   0.50    3.45    --   83.50-101.00  72.95  102
 47  ω    -49.00 -21.00   0.50    3.45    --  -18.00 136.00   2.36   56
 48  ω     33.00  60.00   0.50    3.45    --   18.00  56.00 -14.37   54
 49  ω     32.00  60.00   0.50    3.45    --   18.00  59.00  27.73   56
 50  ω     33.00  60.00   0.50    3.45    --   18.00  54.00-141.02   54
 51  ω   -101.00 -70.00   0.50    3.45    --  -54.00 -49.00 -80.96   62
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1525300000
_diffrn_orient_matrix_UB_12      -0.0207639000
_diffrn_orient_matrix_UB_13      -0.0072561000
_diffrn_orient_matrix_UB_21      0.0147610000
_diffrn_orient_matrix_UB_22      0.0656550000
_diffrn_orient_matrix_UB_23      -0.0449777000
_diffrn_orient_matrix_UB_31      0.0476792000
_diffrn_orient_matrix_UB_32      0.0461013000
_diffrn_orient_matrix_UB_33      0.0608549000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            67953
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         75.779
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7309
_reflns_number_gt                5866
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 The reflections [1 1 5], [-1 1 4], [0 6 3], [2 3 5] and [2 4 4] were removed 
 from refinement as outliers. In the structure is a whole molecule disorder 
 with an occupncy factor of 95.7% regarding to the second free variabel. The 
 geometry of the disordered diazaborine part (residues 11, 21, 31, and 41) 
 were constrained using AFIX 6 during refinement. The atoms of the disordered 
 diazaborine part (residues 11, 21, 31, and 41) were refined isotropic with 
 constrained Uiso. Value of this tensor was computed using free variable 
 and SIMU command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1590P)²+2.0194P] 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         7309
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2482
_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         0.411
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.078
_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 0.5480(3) 0.17451(16) 0.27822(15) 0.0401(6) Uani 0.957(4) 1 d . . P A 1
N1_1 N 0.6176(2) 0.19875(12) 0.21402(11) 0.0419(5) Uani 0.957(4) 1 d . . P A 1
N2_1 N 0.6244(2) 0.26866(13) 0.19205(11) 0.0425(5) Uani 0.957(4) 1 d . . P A 1
C1_1 C 0.5875(3) 0.32198(15) 0.22710(14) 0.0447(6) Uani 0.957(4) 1 d . . P A 1
C2_1 C 0.5394(3) 0.31606(14) 0.29339(14) 0.0432(6) Uani 0.957(4) 1 d . . P A 1
C3_1 C 0.5088(3) 0.37847(15) 0.32919(15) 0.0481(7) Uani 0.957(4) 1 d . . P A 1
H3_1 H 0.521516 0.424680 0.310725 0.058 Uiso 0.957(4) 1 calc R U P A 1
C4_1 C 0.4607(3) 0.37263(16) 0.39080(16) 0.0514(7) Uani 0.957(4) 1 d . . P A 1
H4_1 H 0.440024 0.414630 0.414646 0.062 Uiso 0.957(4) 1 calc R U P A 1
C5_1 C 0.4426(3) 0.30491(16) 0.41767(15) 0.0498(7) Uani 0.957(4) 1 d . . P A 1
H5_1 H 0.407840 0.300363 0.459636 0.060 Uiso 0.957(4) 1 calc R U P A 1
C6_1 C 0.4756(3) 0.24410(16) 0.38303(14) 0.0460(6) Uani 0.957(4) 1 d . . P A 1
H6_1 H 0.465305 0.198257 0.402639 0.055 Uiso 0.957(4) 1 calc R U P A 1
C7_1 C 0.5233(3) 0.24751(15) 0.32040(14) 0.0432(6) Uani 0.957(4) 1 d . . P A 1
C8_1 C 0.6001(4) 0.39515(16) 0.19608(15) 0.0535(7) Uani 0.957(4) 1 d . . P A 1
H8A_1 H 0.570029 0.432181 0.225966 0.080 Uiso 0.957(4) 1 calc R U P A 1
H8B_1 H 0.697270 0.403745 0.187932 0.080 Uiso 0.957(4) 1 calc R U P A 1
H8C_1 H 0.541130 0.397046 0.154213 0.080 Uiso 0.957(4) 1 calc R U P A 1
C1_2 C 0.6830(3) 0.15177(15) 0.17313(12) 0.0410(6) Uani 0.957(4) 1 d . . P A 1
C2_2 C 0.7830(3) 0.17540(16) 0.13171(13) 0.0450(6) Uani 0.957(4) 1 d . . P A 1
H2_2 H 0.803448 0.225281 0.129344 0.054 Uiso 0.957(4) 1 calc R U P A 1
C3_2 C 0.8519(3) 0.12730(19) 0.09449(14) 0.0491(7) Uani 0.957(4) 1 d . . P A 1
H3_2 H 0.918250 0.144784 0.066715 0.059 Uiso 0.957(4) 1 calc R U P A 1
C4_2 C 0.8261(3) 0.05426(19) 0.09685(14) 0.0495(7) Uani 0.957(4) 1 d . . P A 1
H4_2 H 0.874278 0.021449 0.071346 0.059 Uiso 0.957(4) 1 calc R U P A 1
C5_2 C 0.7285(3) 0.03024(17) 0.13718(14) 0.0473(6) Uani 0.957(4) 1 d . . P A 1
H5_2 H 0.709386 -0.019815 0.139157 0.057 Uiso 0.957(4) 1 calc R U P A 1
C6_2 C 0.6576(3) 0.07749(15) 0.17496(13) 0.0433(6) Uani 0.957(4) 1 d . . P A 1
H6_2 H 0.591084 0.059335 0.202355 0.052 Uiso 0.957(4) 1 calc R U P A 1
C1_3 C 0.3919(3) 0.13894(14) 0.25951(12) 0.0405(6) Uani 0.957(4) 1 d . . P A 1
C2_3 C 0.2791(3) 0.18451(15) 0.24149(13) 0.0434(6) Uani 0.957(4) 1 d . . P A 1
H2_3 H 0.295726 0.234774 0.238999 0.052 Uiso 0.957(4) 1 calc R U P A 1
C3_3 C 0.1437(3) 0.15944(16) 0.22708(14) 0.0474(7) Uani 0.957(4) 1 d . . P A 1
H3_3 H 0.070399 0.192391 0.215039 0.057 Uiso 0.957(4) 1 calc R U P A 1
C4_3 C 0.1156(3) 0.08625(16) 0.23027(13) 0.0463(7) Uani 0.957(4) 1 d . . P A 1
H4_3 H 0.023524 0.068665 0.220425 0.056 Uiso 0.957(4) 1 calc R U P A 1
C5_3 C 0.2241(3) 0.03951(15) 0.24803(13) 0.0446(6) Uani 0.957(4) 1 d . . P A 1
H5_3 H 0.206580 -0.010640 0.250818 0.054 Uiso 0.957(4) 1 calc R U P A 1
C6_3 C 0.3595(3) 0.06564(15) 0.26191(13) 0.0424(6) Uani 0.957(4) 1 d . . P A 1
H6_3 H 0.432508 0.032344 0.273436 0.051 Uiso 0.957(4) 1 calc R U P A 1
C1_4 C 0.6545(3) 0.12170(14) 0.32389(13) 0.0404(6) Uani 0.957(4) 1 d . . P A 1
C2_4 C 0.6077(3) 0.07914(15) 0.37382(13) 0.0439(6) Uani 0.957(4) 1 d . . P A 1
H2_4 H 0.510901 0.078618 0.379248 0.053 Uiso 0.957(4) 1 calc R U P A 1
C3_4 C 0.6964(3) 0.03752(15) 0.41591(14) 0.0452(6) Uani 0.957(4) 1 d . . P A 1
H3_4 H 0.660233 0.010223 0.449893 0.054 Uiso 0.957(4) 1 calc R U P A 1
C4_4 C 0.8379(3) 0.03579(14) 0.40838(14) 0.0446(6) Uani 0.957(4) 1 d . . P A 1
H4_4 H 0.899172 0.007042 0.436677 0.054 Uiso 0.957(4) 1 calc R U P A 1
C5_4 C 0.8881(3) 0.07638(15) 0.35926(13) 0.0433(6) Uani 0.957(4) 1 d . . P A 1
H5_4 H 0.984697 0.075328 0.353366 0.052 Uiso 0.957(4) 1 calc R U P A 1
C6_4 C 0.7984(3) 0.11909(14) 0.31801(13) 0.0403(6) Uani 0.957(4) 1 d . . P A 1
H6_4 H 0.835769 0.147260 0.284943 0.048 Uiso 0.957(4) 1 calc R U P A 1
B1_11 B 0.572(2) 0.1829(10) 0.2749(9) 0.043 Uiso 0.043(4) 1 d G U P A 2
N1_11 N 0.626(2) 0.2166(11) 0.2103(9) 0.043 Uiso 0.043(4) 1 d G U P A 2
N2_11 N 0.648(3) 0.2882(12) 0.1983(11) 0.043 Uiso 0.043(4) 1 d G U P A 2
C1_11 C 0.620(3) 0.3386(11) 0.2378(12) 0.043 Uiso 0.043(4) 1 d G U P A 2
C2_11 C 0.573(3) 0.3235(10) 0.3035(12) 0.043 Uiso 0.043(4) 1 d G U P A 2
C3_11 C 0.554(3) 0.3817(11) 0.3471(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H3_11 H 0.571048 0.429501 0.333276 0.052 Uiso 0.043(4) 1 calc R U P A 2
C4_11 C 0.513(3) 0.3697(14) 0.4091(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H4_11 H 0.506499 0.408452 0.439140 0.052 Uiso 0.043(4) 1 calc R U P A 2
C5_11 C 0.480(3) 0.2999(15) 0.4269(11) 0.043 Uiso 0.043(4) 1 d G U P A 2
H5_11 H 0.439585 0.291209 0.467109 0.052 Uiso 0.043(4) 1 calc R U P A 2
C6_11 C 0.505(3) 0.2431(13) 0.3856(9) 0.043 Uiso 0.043(4) 1 d G U P A 2
H6_11 H 0.491485 0.195451 0.400653 0.052 Uiso 0.043(4) 1 calc R U P A 2
C7_11 C 0.550(2) 0.2526(10) 0.3229(9) 0.043 Uiso 0.043(4) 1 d G U P A 2
C8_11 C 0.658(3) 0.4161(11) 0.2216(17) 0.043 Uiso 0.043(4) 1 d G U P A 2
H8A_11 H 0.629571 0.448225 0.256236 0.065 Uiso 0.043(4) 1 calc R U P A 2
H8B_11 H 0.758254 0.419848 0.219183 0.065 Uiso 0.043(4) 1 calc R U P A 2
H8C_11 H 0.608670 0.429879 0.179125 0.065 Uiso 0.043(4) 1 calc R U P A 2
C1_21 C 0.704(2) 0.1709(14) 0.1733(10) 0.043 Uiso 0.043(4) 1 d G U P A 2
C2_21 C 0.802(3) 0.1987(17) 0.1340(11) 0.043 Uiso 0.043(4) 1 d G U P A 2
H2_21 H 0.825251 0.248332 0.136495 0.052 Uiso 0.043(4) 1 calc R U P A 2
C3_21 C 0.865(3) 0.154(2) 0.0911(13) 0.043 Uiso 0.043(4) 1 d G U P A 2
H3_21 H 0.931835 0.172806 0.064171 0.052 Uiso 0.043(4) 1 calc R U P A 2
C4_21 C 0.831(3) 0.081(2) 0.0874(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H4_21 H 0.874225 0.050538 0.058067 0.052 Uiso 0.043(4) 1 calc R U P A 2
C5_21 C 0.733(3) 0.0534(16) 0.1268(13) 0.043 Uiso 0.043(4) 1 d G U P A 2
H5_21 H 0.710031 0.003798 0.124283 0.052 Uiso 0.043(4) 1 calc R U P A 2
C6_21 C 0.670(3) 0.0983(14) 0.1697(11) 0.043 Uiso 0.043(4) 1 d G U P A 2
H6_21 H 0.603445 0.079324 0.196609 0.052 Uiso 0.043(4) 1 calc R U P A 2
C1_31 C 0.424(2) 0.1471(11) 0.2453(10) 0.043 Uiso 0.043(4) 1 d G U P A 2
C2_31 C 0.319(2) 0.1962(12) 0.2253(11) 0.043 Uiso 0.043(4) 1 d G U P A 2
H2_31 H 0.339243 0.246235 0.226087 0.052 Uiso 0.043(4) 1 calc R U P A 2
C3_31 C 0.186(2) 0.1720(15) 0.2042(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H3_31 H 0.115131 0.205531 0.190518 0.052 Uiso 0.043(4) 1 calc R U P A 2
C4_31 C 0.157(2) 0.0987(16) 0.2030(16) 0.043 Uiso 0.043(4) 1 d G U P A 2
H4_31 H 0.066456 0.082171 0.188593 0.052 Uiso 0.043(4) 1 calc R U P A 2
C5_31 C 0.262(2) 0.0496(13) 0.2230(16) 0.043 Uiso 0.043(4) 1 d G U P A 2
H5_31 H 0.241888 -0.000485 0.222243 0.052 Uiso 0.043(4) 1 calc R U P A 2
C6_31 C 0.395(2) 0.0738(11) 0.2442(13) 0.043 Uiso 0.043(4) 1 d G U P A 2
H6_31 H 0.466009 0.040215 0.257809 0.052 Uiso 0.043(4) 1 calc R U P A 2
C1_41 C 0.676(2) 0.1230(11) 0.3132(10) 0.043 Uiso 0.043(4) 1 d G U P A 2
C2_41 C 0.628(3) 0.0730(12) 0.3564(12) 0.043 Uiso 0.043(4) 1 d G U P A 2
H2_41 H 0.530962 0.069797 0.361451 0.052 Uiso 0.043(4) 1 calc R U P A 2
C3_41 C 0.721(3) 0.0276(14) 0.3923(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H3_41 H 0.688056 -0.006563 0.421898 0.052 Uiso 0.043(4) 1 calc R U P A 2
C4_41 C 0.863(3) 0.0323(16) 0.3850(15) 0.043 Uiso 0.043(4) 1 d G U P A 2
H4_41 H 0.926426 0.001299 0.409560 0.052 Uiso 0.043(4) 1 calc R U P A 2
C5_41 C 0.911(2) 0.0823(15) 0.3418(14) 0.043 Uiso 0.043(4) 1 d G U P A 2
H5_41 H 1.007696 0.085506 0.336756 0.052 Uiso 0.043(4) 1 calc R U P A 2
C6_41 C 0.818(2) 0.1277(13) 0.3059(12) 0.043 Uiso 0.043(4) 1 d G U P A 2
H6_41 H 0.850599 0.161859 0.276302 0.052 Uiso 0.043(4) 1 calc R U P A 2
N1_5 N 0.9023(2) 0.26923(11) 0.49725(10) 0.0426(5) Uani 1 1 d . . . . .
C1_5 C 0.8697(3) 0.27996(14) 0.42290(12) 0.0443(6) Uani 1 1 d . . . . .
H1A_5 H 0.866387 0.232099 0.401453 0.053 Uiso 1 1 calc R U . . .
H1B_5 H 0.775674 0.301436 0.414981 0.053 Uiso 1 1 calc R U . . .
C2_5 C 0.9700(3) 0.32634(15) 0.38987(13) 0.0489(6) Uani 1 1 d . . . . .
H2A_5 H 1.065765 0.307450 0.399437 0.059 Uiso 1 1 calc R U . . .
H2B_5 H 0.967664 0.375966 0.407388 0.059 Uiso 1 1 calc R U . . .
C3_5 C 0.9312(4) 0.32716(17) 0.31531(14) 0.0577(7) Uani 1 1 d . . . . .
H3A_5 H 0.930351 0.277086 0.298688 0.069 Uiso 1 1 calc R U . . .
H3B_5 H 0.835787 0.346694 0.306386 0.069 Uiso 1 1 calc R U . . .
C4_5 C 1.0287(4) 0.3710(2) 0.27811(17) 0.0684(9) Uani 1 1 d . . . . .
H4A_5 H 0.996554 0.370631 0.230993 0.103 Uiso 1 1 calc R U . . .
H4B_5 H 1.122544 0.350380 0.284596 0.103 Uiso 1 1 calc R U . . .
H4C_5 H 1.030782 0.420629 0.294448 0.103 Uiso 1 1 calc R U . . .
C5_5 C 1.0494(3) 0.24095(14) 0.51330(13) 0.0453(6) Uani 1 1 d . . . . .
H5A_5 H 1.116047 0.279168 0.503647 0.054 Uiso 1 1 calc R U . . .
H5B_5 H 1.063562 0.230586 0.561166 0.054 Uiso 1 1 calc R U . . .
C6_5 C 1.0827(3) 0.17377(15) 0.47579(15) 0.0518(6) Uani 1 1 d . . . . .
H6A_5 H 1.069989 0.183893 0.427851 0.062 Uiso 1 1 calc R U . . .
H6B_5 H 1.016573 0.135228 0.485270 0.062 Uiso 1 1 calc R U . . .
C7_5 C 1.2304(3) 0.14760(15) 0.49390(14) 0.0488(6) Uani 1 1 d . . . . .
H7A_5 H 1.240170 0.131066 0.540338 0.059 Uiso 1 1 calc R U . . .
H7B_5 H 1.296534 0.187696 0.489694 0.059 Uiso 1 1 calc R U . . .
C8_5 C 1.2648(3) 0.08596(16) 0.44876(14) 0.0519(6) Uani 1 1 d . . . . .
H8A_5 H 1.359011 0.068314 0.462074 0.078 Uiso 1 1 calc R U . . .
H8B_5 H 1.259839 0.103112 0.403071 0.078 Uiso 1 1 calc R U . . .
H8C_5 H 1.197711 0.046837 0.452123 0.078 Uiso 1 1 calc R U . . .
C9_5 C 0.7953(3) 0.21535(14) 0.51782(13) 0.0452(6) Uani 1 1 d . . . . .
H9A_5 H 0.811705 0.168542 0.496666 0.054 Uiso 1 1 calc R U . . .
H9B_5 H 0.701312 0.232076 0.500742 0.054 Uiso 1 1 calc R U . . .
C10_5 C 0.7971(3) 0.20368(17) 0.59213(14) 0.0553(7) Uani 1 1 d . . . . .
H10A_5 H 0.754507 0.245707 0.612346 0.066 Uiso 1 1 calc R U . . .
H10B_5 H 0.894727 0.199579 0.611705 0.066 Uiso 1 1 calc R U . . .
C11_5 C 0.7173(3) 0.13561(18) 0.60737(16) 0.0602(7) Uani 1 1 d . . . . .
H11A_5 H 0.760835 0.093953 0.586969 0.072 Uiso 1 1 calc R U . . .
H11B_5 H 0.726340 0.127959 0.655712 0.072 Uiso 1 1 calc R U . . .
C12_5 C 0.5661(4) 0.1377(2) 0.58335(18) 0.0758(10) Uani 1 1 d . . . . .
H12A_5 H 0.519026 0.095944 0.600588 0.114 Uiso 1 1 calc R U . . .
H12B_5 H 0.555736 0.136415 0.535002 0.114 Uiso 1 1 calc R U . . .
H12C_5 H 0.524503 0.181967 0.598700 0.114 Uiso 1 1 calc R U . . .
C13_5 C 0.8940(3) 0.34023(14) 0.53414(13) 0.0462(6) Uani 1 1 d . . . . .
H13A_5 H 0.912851 0.330847 0.582023 0.055 Uiso 1 1 calc R U . . .
H13B_5 H 0.968266 0.372515 0.520989 0.055 Uiso 1 1 calc R U . . .
C14_5 C 0.7552(3) 0.37881(15) 0.52218(15) 0.0520(7) Uani 1 1 d . . . . .
H14A_5 H 0.678764 0.344056 0.526383 0.062 Uiso 1 1 calc R U . . .
H14B_5 H 0.745081 0.398157 0.476664 0.062 Uiso 1 1 calc R U . . .
C15_5 C 0.7434(3) 0.44021(16) 0.57096(15) 0.0543(7) Uani 1 1 d . . . . .
H15A_5 H 0.648385 0.460676 0.563971 0.065 Uiso 1 1 calc R U . . .
H15B_5 H 0.755210 0.420358 0.616269 0.065 Uiso 1 1 calc R U . . .
C16_5 C 0.8468(3) 0.49981(15) 0.56597(15) 0.0536(7) Uani 1 1 d . . . . .
H16A_5 H 0.825053 0.539464 0.595032 0.080 Uiso 1 1 calc R U . . .
H16B_5 H 0.842166 0.517031 0.520304 0.080 Uiso 1 1 calc R U . . .
H16C_5 H 0.940800 0.481863 0.579302 0.080 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_1 1.589(4) . ?
B1_1 C7_1 1.635(4) . ?
B1_1 C1_4 1.644(4) . ?
B1_1 C1_3 1.656(4) . ?
N1_1 N2_1 1.378(3) . ?
N1_1 C1_2 1.397(3) . ?
N2_1 C1_1 1.290(4) . ?
C1_1 C2_1 1.471(4) . ?
C1_1 C8_1 1.509(4) . ?
C2_1 C7_1 1.402(4) . ?
C2_1 C3_1 1.415(4) . ?
C3_1 C4_1 1.381(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.396(4) . ?
C6_1 H6_1 0.9500 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C1_2 C6_2 1.403(4) . ?
C1_2 C2_2 1.409(4) . ?
C2_2 C3_2 1.381(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.382(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.379(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.389(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.400(4) . ?
C1_3 C2_3 1.400(4) . ?
C2_3 C3_3 1.391(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.390(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.382(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.397(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.395(4) . ?
C1_4 C6_4 1.405(4) . ?
C2_4 C3_4 1.389(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.388(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.376(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.396(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
B1_11 N1_11 1.5876 . ?
B1_11 C1_31 1.6419 . ?
B1_11 C1_41 1.6447 . ?
B1_11 C7_11 1.6476 . ?
N1_11 N2_11 1.3744 . ?
N1_11 C1_21 1.4000 . ?
N2_11 C1_11 1.2804 . ?
C1_11 C2_11 1.4779 . ?
C1_11 C8_11 1.5286 . ?
C2_11 C7_11 1.3985 . ?
C2_11 C3_11 1.4200 . ?
C3_11 C4_11 1.3782 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.3935 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.3853 . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.3974 . ?
C6_11 H6_11 0.9500 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C1_21 C2_21 1.3900 . ?
C1_21 C6_21 1.3900 . ?
C2_21 C3_21 1.3900 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.3900 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.3900 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.3900 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C1_31 C2_31 1.3900 . ?
C1_31 C6_31 1.3900 . ?
C2_31 C3_31 1.3900 . ?
C2_31 H2_31 0.9500 . ?
C3_31 C4_31 1.3900 . ?
C3_31 H3_31 0.9500 . ?
C4_31 C5_31 1.3900 . ?
C4_31 H4_31 0.9500 . ?
C5_31 C6_31 1.3900 . ?
C5_31 H5_31 0.9500 . ?
C6_31 H6_31 0.9500 . ?
C1_41 C2_41 1.3900 . ?
C1_41 C6_41 1.3901 . ?
C2_41 C3_41 1.3900 . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.3900 . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.3900 . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.3900 . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?
N1_5 C5_5 1.519(3) . ?
N1_5 C13_5 1.524(3) . ?
N1_5 C9_5 1.524(3) . ?
N1_5 C1_5 1.530(3) . ?
C1_5 C2_5 1.501(4) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.529(4) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.502(4) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 C6_5 1.514(4) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 C7_5 1.517(4) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C7_5 C8_5 1.524(4) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 C10_5 1.526(4) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C10_5 C11_5 1.528(4) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C11_5 C12_5 1.494(5) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C13_5 C14_5 1.518(4) . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C14_5 C15_5 1.524(4) . ?
C14_5 H14A_5 0.9900 . ?
C14_5 H14B_5 0.9900 . ?
C15_5 C16_5 1.500(4) . ?
C15_5 H15A_5 0.9900 . ?
C15_5 H15B_5 0.9900 . ?
C16_5 H16A_5 0.9800 . ?
C16_5 H16B_5 0.9800 . ?
C16_5 H16C_5 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_1 B1_1 C7_1 106.9(2) . . ?
N1_1 B1_1 C1_4 110.2(2) . . ?
C7_1 B1_1 C1_4 108.2(2) . . ?
N1_1 B1_1 C1_3 111.6(2) . . ?
C7_1 B1_1 C1_3 106.1(2) . . ?
C1_4 B1_1 C1_3 113.5(2) . . ?
N2_1 N1_1 C1_2 111.0(2) . . ?
N2_1 N1_1 B1_1 124.8(2) . . ?
C1_2 N1_1 B1_1 124.2(2) . . ?
C1_1 N2_1 N1_1 121.4(2) . . ?
N2_1 C1_1 C2_1 125.2(2) . . ?
N2_1 C1_1 C8_1 115.1(3) . . ?
C2_1 C1_1 C8_1 119.7(2) . . ?
C7_1 C2_1 C3_1 120.5(3) . . ?
C7_1 C2_1 C1_1 118.9(2) . . ?
C3_1 C2_1 C1_1 120.6(2) . . ?
C4_1 C3_1 C2_1 120.4(3) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 119.6(3) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C6_1 C5_1 C4_1 119.7(3) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C7_1 122.6(3) . . ?
C5_1 C6_1 H6_1 118.7 . . ?
C7_1 C6_1 H6_1 118.7 . . ?
C6_1 C7_1 C2_1 117.2(2) . . ?
C6_1 C7_1 B1_1 121.2(2) . . ?
C2_1 C7_1 B1_1 121.4(2) . . ?
C1_1 C8_1 H8A_1 109.5 . . ?
C1_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C1_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N1_1 C1_2 C6_2 120.6(2) . . ?
N1_1 C1_2 C2_2 122.3(2) . . ?
C6_2 C1_2 C2_2 117.0(2) . . ?
C3_2 C2_2 C1_2 121.1(3) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C2_2 C3_2 C4_2 121.3(3) . . ?
C2_2 C3_2 H3_2 119.3 . . ?
C4_2 C3_2 H3_2 119.3 . . ?
C5_2 C4_2 C3_2 118.3(3) . . ?
C5_2 C4_2 H4_2 120.9 . . ?
C3_2 C4_2 H4_2 120.9 . . ?
C4_2 C5_2 C6_2 121.5(3) . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C1_2 120.7(3) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C6_3 C1_3 C2_3 115.3(2) . . ?
C6_3 C1_3 B1_1 125.6(2) . . ?
C2_3 C1_3 B1_1 119.1(2) . . ?
C3_3 C2_3 C1_3 122.9(3) . . ?
C3_3 C2_3 H2_3 118.5 . . ?
C1_3 C2_3 H2_3 118.5 . . ?
C4_3 C3_3 C2_3 120.1(3) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 118.8(2) . . ?
C5_3 C4_3 H4_3 120.6 . . ?
C3_3 C4_3 H4_3 120.6 . . ?
C4_3 C5_3 C6_3 120.3(3) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 122.6(2) . . ?
C5_3 C6_3 H6_3 118.7 . . ?
C1_3 C6_3 H6_3 118.7 . . ?
C2_4 C1_4 C6_4 115.5(2) . . ?
C2_4 C1_4 B1_1 121.5(2) . . ?
C6_4 C1_4 B1_1 122.8(2) . . ?
C3_4 C2_4 C1_4 122.9(3) . . ?
C3_4 C2_4 H2_4 118.6 . . ?
C1_4 C2_4 H2_4 118.6 . . ?
C4_4 C3_4 C2_4 120.0(3) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 118.9(2) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 120.6(2) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C5_4 C6_4 C1_4 122.0(2) . . ?
C5_4 C6_4 H6_4 119.0 . . ?
C1_4 C6_4 H6_4 119.0 . . ?
N1_11 B1_11 C1_31 101.4 . . ?
N1_11 B1_11 C1_41 115.2 . . ?
C1_31 B1_11 C1_41 111.8 . . ?
N1_11 B1_11 C7_11 104.5 . . ?
C1_31 B1_11 C7_11 112.5 . . ?
C1_41 B1_11 C7_11 110.9 . . ?
N2_11 N1_11 C1_21 113.0 . . ?
N2_11 N1_11 B1_11 126.7 . . ?
C1_21 N1_11 B1_11 116.2 . . ?
C1_11 N2_11 N1_11 123.4 . . ?
N2_11 C1_11 C2_11 122.1 . . ?
N2_11 C1_11 C8_11 119.0 . . ?
C2_11 C1_11 C8_11 118.2 . . ?
C7_11 C2_11 C3_11 120.6 . . ?
C7_11 C2_11 C1_11 120.2 . . ?
C3_11 C2_11 C1_11 119.2 . . ?
C4_11 C3_11 C2_11 120.9 . . ?
C4_11 C3_11 H3_11 119.6 . . ?
C2_11 C3_11 H3_11 119.6 . . ?
C3_11 C4_11 C5_11 118.8 . . ?
C3_11 C4_11 H4_11 120.6 . . ?
C5_11 C4_11 H4_11 120.6 . . ?
C6_11 C5_11 C4_11 119.6 . . ?
C6_11 C5_11 H5_11 120.2 . . ?
C4_11 C5_11 H5_11 120.2 . . ?
C5_11 C6_11 C7_11 123.1 . . ?
C5_11 C6_11 H6_11 118.5 . . ?
C7_11 C6_11 H6_11 118.5 . . ?
C6_11 C7_11 C2_11 116.6 . . ?
C6_11 C7_11 B1_11 120.6 . . ?
C2_11 C7_11 B1_11 122.8 . . ?
C1_11 C8_11 H8A_11 109.5 . . ?
C1_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C1_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 N1_11 120.8 . . ?
C6_21 C1_21 N1_11 118.7 . . ?
C1_21 C2_21 C3_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C2_21 C3_21 C4_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C5_21 C4_21 C3_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C4_21 C5_21 C6_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C5_21 C6_21 C1_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C2_31 C1_31 C6_31 120.0 . . ?
C2_31 C1_31 B1_11 115.0 . . ?
C6_31 C1_31 B1_11 124.8 . . ?
C1_31 C2_31 C3_31 120.0 . . ?
C1_31 C2_31 H2_31 120.0 . . ?
C3_31 C2_31 H2_31 120.0 . . ?
C2_31 C3_31 C4_31 120.0 . . ?
C2_31 C3_31 H3_31 120.0 . . ?
C4_31 C3_31 H3_31 120.0 . . ?
C5_31 C4_31 C3_31 120.0 . . ?
C5_31 C4_31 H4_31 120.0 . . ?
C3_31 C4_31 H4_31 120.0 . . ?
C4_31 C5_31 C6_31 120.0 . . ?
C4_31 C5_31 H5_31 120.0 . . ?
C6_31 C5_31 H5_31 120.0 . . ?
C5_31 C6_31 C1_31 120.0 . . ?
C5_31 C6_31 H6_31 120.0 . . ?
C1_31 C6_31 H6_31 120.0 . . ?
C2_41 C1_41 C6_41 120.0 . . ?
C2_41 C1_41 B1_11 121.8 . . ?
C6_41 C1_41 B1_11 117.9 . . ?
C1_41 C2_41 C3_41 120.0 . . ?
C1_41 C2_41 H2_41 120.0 . . ?
C3_41 C2_41 H2_41 120.0 . . ?
C4_41 C3_41 C2_41 120.0 . . ?
C4_41 C3_41 H3_41 120.0 . . ?
C2_41 C3_41 H3_41 120.0 . . ?
C3_41 C4_41 C5_41 120.0 . . ?
C3_41 C4_41 H4_41 120.0 . . ?
C5_41 C4_41 H4_41 120.0 . . ?
C6_41 C5_41 C4_41 120.0 . . ?
C6_41 C5_41 H5_41 120.0 . . ?
C4_41 C5_41 H5_41 120.0 . . ?
C5_41 C6_41 C1_41 120.0 . . ?
C5_41 C6_41 H6_41 120.0 . . ?
C1_41 C6_41 H6_41 120.0 . . ?
C5_5 N1_5 C13_5 106.52(19) . . ?
C5_5 N1_5 C9_5 110.85(19) . . ?
C13_5 N1_5 C9_5 111.5(2) . . ?
C5_5 N1_5 C1_5 111.07(19) . . ?
C13_5 N1_5 C1_5 111.05(19) . . ?
C9_5 N1_5 C1_5 105.98(19) . . ?
C2_5 C1_5 N1_5 115.9(2) . . ?
C2_5 C1_5 H1A_5 108.3 . . ?
N1_5 C1_5 H1A_5 108.3 . . ?
C2_5 C1_5 H1B_5 108.3 . . ?
N1_5 C1_5 H1B_5 108.3 . . ?
H1A_5 C1_5 H1B_5 107.4 . . ?
C1_5 C2_5 C3_5 110.0(2) . . ?
C1_5 C2_5 H2A_5 109.7 . . ?
C3_5 C2_5 H2A_5 109.7 . . ?
C1_5 C2_5 H2B_5 109.7 . . ?
C3_5 C2_5 H2B_5 109.7 . . ?
H2A_5 C2_5 H2B_5 108.2 . . ?
C4_5 C3_5 C2_5 113.5(3) . . ?
C4_5 C3_5 H3A_5 108.9 . . ?
C2_5 C3_5 H3A_5 108.9 . . ?
C4_5 C3_5 H3B_5 108.9 . . ?
C2_5 C3_5 H3B_5 108.9 . . ?
H3A_5 C3_5 H3B_5 107.7 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C6_5 C5_5 N1_5 114.5(2) . . ?
C6_5 C5_5 H5A_5 108.6 . . ?
N1_5 C5_5 H5A_5 108.6 . . ?
C6_5 C5_5 H5B_5 108.6 . . ?
N1_5 C5_5 H5B_5 108.6 . . ?
H5A_5 C5_5 H5B_5 107.6 . . ?
C5_5 C6_5 C7_5 112.4(2) . . ?
C5_5 C6_5 H6A_5 109.1 . . ?
C7_5 C6_5 H6A_5 109.1 . . ?
C5_5 C6_5 H6B_5 109.1 . . ?
C7_5 C6_5 H6B_5 109.1 . . ?
H6A_5 C6_5 H6B_5 107.9 . . ?
C6_5 C7_5 C8_5 110.3(2) . . ?
C6_5 C7_5 H7A_5 109.6 . . ?
C8_5 C7_5 H7A_5 109.6 . . ?
C6_5 C7_5 H7B_5 109.6 . . ?
C8_5 C7_5 H7B_5 109.6 . . ?
H7A_5 C7_5 H7B_5 108.1 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
N1_5 C9_5 C10_5 114.8(2) . . ?
N1_5 C9_5 H9A_5 108.6 . . ?
C10_5 C9_5 H9A_5 108.6 . . ?
N1_5 C9_5 H9B_5 108.6 . . ?
C10_5 C9_5 H9B_5 108.6 . . ?
H9A_5 C9_5 H9B_5 107.5 . . ?
C9_5 C10_5 C11_5 111.1(2) . . ?
C9_5 C10_5 H10A_5 109.4 . . ?
C11_5 C10_5 H10A_5 109.4 . . ?
C9_5 C10_5 H10B_5 109.4 . . ?
C11_5 C10_5 H10B_5 109.4 . . ?
H10A_5 C10_5 H10B_5 108.0 . . ?
C12_5 C11_5 C10_5 114.0(3) . . ?
C12_5 C11_5 H11A_5 108.7 . . ?
C10_5 C11_5 H11A_5 108.7 . . ?
C12_5 C11_5 H11B_5 108.7 . . ?
C10_5 C11_5 H11B_5 108.7 . . ?
H11A_5 C11_5 H11B_5 107.6 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C11_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C14_5 C13_5 N1_5 114.6(2) . . ?
C14_5 C13_5 H13A_5 108.6 . . ?
N1_5 C13_5 H13A_5 108.6 . . ?
C14_5 C13_5 H13B_5 108.6 . . ?
N1_5 C13_5 H13B_5 108.6 . . ?
H13A_5 C13_5 H13B_5 107.6 . . ?
C13_5 C14_5 C15_5 111.6(2) . . ?
C13_5 C14_5 H14A_5 109.3 . . ?
C15_5 C14_5 H14A_5 109.3 . . ?
C13_5 C14_5 H14B_5 109.3 . . ?
C15_5 C14_5 H14B_5 109.3 . . ?
H14A_5 C14_5 H14B_5 108.0 . . ?
C16_5 C15_5 C14_5 114.7(2) . . ?
C16_5 C15_5 H15A_5 108.6 . . ?
C14_5 C15_5 H15A_5 108.6 . . ?
C16_5 C15_5 H15B_5 108.6 . . ?
C14_5 C15_5 H15B_5 108.6 . . ?
H15A_5 C15_5 H15B_5 107.6 . . ?
C15_5 C16_5 H16A_5 109.5 . . ?
C15_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
C15_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?

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
C7_1 B1_1 N1_1 N2_1 -13.4(3) . . . . ?
C1_4 B1_1 N1_1 N2_1 -130.8(2) . . . . ?
C1_3 B1_1 N1_1 N2_1 102.2(3) . . . . ?
C7_1 B1_1 N1_1 C1_2 165.0(2) . . . . ?
C1_4 B1_1 N1_1 C1_2 47.6(3) . . . . ?
C1_3 B1_1 N1_1 C1_2 -79.4(3) . . . . ?
C1_2 N1_1 N2_1 C1_1 -170.5(2) . . . . ?
B1_1 N1_1 N2_1 C1_1 8.1(4) . . . . ?
N1_1 N2_1 C1_1 C2_1 2.0(4) . . . . ?
N1_1 N2_1 C1_1 C8_1 -179.6(2) . . . . ?
N2_1 C1_1 C2_1 C7_1 -4.1(4) . . . . ?
C8_1 C1_1 C2_1 C7_1 177.6(2) . . . . ?
N2_1 C1_1 C2_1 C3_1 176.4(3) . . . . ?
C8_1 C1_1 C2_1 C3_1 -1.9(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.0(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 178.5(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.2(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.2(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.9(4) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.0(4) . . . . ?
C5_1 C6_1 C7_1 B1_1 -174.5(2) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.4(4) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.1(2) . . . . ?
C3_1 C2_1 C7_1 B1_1 175.9(2) . . . . ?
C1_1 C2_1 C7_1 B1_1 -3.6(4) . . . . ?
N1_1 B1_1 C7_1 C6_1 -173.8(2) . . . . ?
C1_4 B1_1 C7_1 C6_1 -55.2(3) . . . . ?
C1_3 B1_1 C7_1 C6_1 66.9(3) . . . . ?
N1_1 B1_1 C7_1 C2_1 10.8(3) . . . . ?
C1_4 B1_1 C7_1 C2_1 129.4(2) . . . . ?
C1_3 B1_1 C7_1 C2_1 -108.5(3) . . . . ?
N2_1 N1_1 C1_2 C6_2 -162.8(2) . . . . ?
B1_1 N1_1 C1_2 C6_2 18.5(4) . . . . ?
N2_1 N1_1 C1_2 C2_2 21.3(3) . . . . ?
B1_1 N1_1 C1_2 C2_2 -157.4(2) . . . . ?
N1_1 C1_2 C2_2 C3_2 176.4(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.5(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.5(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.3(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.1(4) . . . . ?
N1_1 C1_2 C6_2 C5_2 -176.3(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.2(4) . . . . ?
N1_1 B1_1 C1_3 C6_3 105.6(3) . . . . ?
C7_1 B1_1 C1_3 C6_3 -138.4(3) . . . . ?
C1_4 B1_1 C1_3 C6_3 -19.6(4) . . . . ?
N1_1 B1_1 C1_3 C2_3 -76.5(3) . . . . ?
C7_1 B1_1 C1_3 C2_3 39.5(3) . . . . ?
C1_4 B1_1 C1_3 C2_3 158.2(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.2(4) . . . . ?
B1_1 C1_3 C2_3 C3_3 -177.9(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.5(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.8(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.6(4) . . . . ?
B1_1 C1_3 C6_3 C5_3 177.3(2) . . . . ?
N1_1 B1_1 C1_4 C2_4 -164.0(2) . . . . ?
C7_1 B1_1 C1_4 C2_4 79.4(3) . . . . ?
C1_3 B1_1 C1_4 C2_4 -38.1(3) . . . . ?
N1_1 B1_1 C1_4 C6_4 19.5(3) . . . . ?
C7_1 B1_1 C1_4 C6_4 -97.0(3) . . . . ?
C1_3 B1_1 C1_4 C6_4 145.5(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.9(4) . . . . ?
B1_1 C1_4 C2_4 C3_4 -175.8(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.5(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.7(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.5(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.1(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.3(4) . . . . ?
B1_1 C1_4 C6_4 C5_4 177.0(2) . . . . ?
C1_31 B1_11 N1_11 N2_11 116.9 . . . . ?
C1_41 B1_11 N1_11 N2_11 -122.3 . . . . ?
C7_11 B1_11 N1_11 N2_11 -0.2 . . . . ?
C1_31 B1_11 N1_11 C1_21 -87.6 . . . . ?
C1_41 B1_11 N1_11 C1_21 33.2 . . . . ?
C7_11 B1_11 N1_11 C1_21 155.3 . . . . ?
C1_21 N1_11 N2_11 C1_11 -160.2 . . . . ?
B1_11 N1_11 N2_11 C1_11 -4.0 . . . . ?
N1_11 N2_11 C1_11 C2_11 6.0 . . . . ?
N1_11 N2_11 C1_11 C8_11 176.2 . . . . ?
N2_11 C1_11 C2_11 C7_11 -3.5 . . . . ?
C8_11 C1_11 C2_11 C7_11 -173.8 . . . . ?
N2_11 C1_11 C2_11 C3_11 174.8 . . . . ?
C8_11 C1_11 C2_11 C3_11 4.5 . . . . ?
C7_11 C2_11 C3_11 C4_11 -0.7 . . . . ?
C1_11 C2_11 C3_11 C4_11 -179.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 -4.3 . . . . ?
C3_11 C4_11 C5_11 C6_11 7.8 . . . . ?
C4_11 C5_11 C6_11 C7_11 -6.7 . . . . ?
C5_11 C6_11 C7_11 C2_11 1.7 . . . . ?
C5_11 C6_11 C7_11 B1_11 -177.2 . . . . ?
C3_11 C2_11 C7_11 C6_11 2.0 . . . . ?
C1_11 C2_11 C7_11 C6_11 -179.7 . . . . ?
C3_11 C2_11 C7_11 B1_11 -179.2 . . . . ?
C1_11 C2_11 C7_11 B1_11 -0.9 . . . . ?
N1_11 B1_11 C7_11 C6_11 -178.8 . . . . ?
C1_31 B1_11 C7_11 C6_11 72.0 . . . . ?
C1_41 B1_11 C7_11 C6_11 -54.0 . . . . ?
N1_11 B1_11 C7_11 C2_11 2.4 . . . . ?
C1_31 B1_11 C7_11 C2_11 -106.8 . . . . ?
C1_41 B1_11 C7_11 C2_11 127.2 . . . . ?
N2_11 N1_11 C1_21 C2_21 5.4 . . . . ?
B1_11 N1_11 C1_21 C2_21 -153.4 . . . . ?
N2_11 N1_11 C1_21 C6_21 -166.2 . . . . ?
B1_11 N1_11 C1_21 C6_21 35.0 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
N1_11 C1_21 C2_21 C3_21 -171.5 . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
N1_11 C1_21 C6_21 C5_21 171.7 . . . . ?
N1_11 B1_11 C1_31 C2_31 -70.2 . . . . ?
C1_41 B1_11 C1_31 C2_31 166.5 . . . . ?
C7_11 B1_11 C1_31 C2_31 40.9 . . . . ?
N1_11 B1_11 C1_31 C6_31 115.0 . . . . ?
C1_41 B1_11 C1_31 C6_31 -8.3 . . . . ?
C7_11 B1_11 C1_31 C6_31 -133.9 . . . . ?
C6_31 C1_31 C2_31 C3_31 0.0 . . . . ?
B1_11 C1_31 C2_31 C3_31 -175.0 . . . . ?
C1_31 C2_31 C3_31 C4_31 0.0 . . . . ?
C2_31 C3_31 C4_31 C5_31 0.0 . . . . ?
C3_31 C4_31 C5_31 C6_31 0.0 . . . . ?
C4_31 C5_31 C6_31 C1_31 0.0 . . . . ?
C2_31 C1_31 C6_31 C5_31 0.0 . . . . ?
B1_11 C1_31 C6_31 C5_31 174.5 . . . . ?
N1_11 B1_11 C1_41 C2_41 -159.2 . . . . ?
C1_31 B1_11 C1_41 C2_41 -44.2 . . . . ?
C7_11 B1_11 C1_41 C2_41 82.3 . . . . ?
N1_11 B1_11 C1_41 C6_41 26.6 . . . . ?
C1_31 B1_11 C1_41 C6_41 141.6 . . . . ?
C7_11 B1_11 C1_41 C6_41 -91.9 . . . . ?
C6_41 C1_41 C2_41 C3_41 0.0 . . . . ?
B1_11 C1_41 C2_41 C3_41 -174.1 . . . . ?
C1_41 C2_41 C3_41 C4_41 0.0 . . . . ?
C2_41 C3_41 C4_41 C5_41 0.0 . . . . ?
C3_41 C4_41 C5_41 C6_41 0.0 . . . . ?
C4_41 C5_41 C6_41 C1_41 0.0 . . . . ?
C2_41 C1_41 C6_41 C5_41 0.0 . . . . ?
B1_11 C1_41 C6_41 C5_41 174.3 . . . . ?
C5_5 N1_5 C1_5 C2_5 -54.3(3) . . . . ?
C13_5 N1_5 C1_5 C2_5 64.0(3) . . . . ?
C9_5 N1_5 C1_5 C2_5 -174.8(2) . . . . ?
N1_5 C1_5 C2_5 C3_5 175.4(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -178.6(3) . . . . ?
C13_5 N1_5 C5_5 C6_5 -174.4(2) . . . . ?
C9_5 N1_5 C5_5 C6_5 64.2(3) . . . . ?
C1_5 N1_5 C5_5 C6_5 -53.3(3) . . . . ?
N1_5 C5_5 C6_5 C7_5 -179.7(2) . . . . ?
C5_5 C6_5 C7_5 C8_5 -172.8(2) . . . . ?
C5_5 N1_5 C9_5 C10_5 66.6(3) . . . . ?
C13_5 N1_5 C9_5 C10_5 -51.8(3) . . . . ?
C1_5 N1_5 C9_5 C10_5 -172.7(2) . . . . ?
N1_5 C9_5 C10_5 C11_5 -164.4(2) . . . . ?
C9_5 C10_5 C11_5 C12_5 -62.4(4) . . . . ?
C5_5 N1_5 C13_5 C14_5 177.7(2) . . . . ?
C9_5 N1_5 C13_5 C14_5 -61.3(3) . . . . ?
C1_5 N1_5 C13_5 C14_5 56.7(3) . . . . ?
N1_5 C13_5 C14_5 C15_5 167.9(2) . . . . ?
C13_5 C14_5 C15_5 C16_5 63.6(3) . . . . ?


####################################################################### 
# 
# 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_5F[TBA]
_database_code_depnum_ccdc_archive 'CCDC 2453536'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5r (K.Radacki, 2005-25)'
_audit_creation_date             2025-03-28
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         '0.904(C13 H9 B F2 N2), C16 H36 N'
_chemical_formula_sum            'C29 H46 B F2 N3'
_chemical_formula_weight         485.50
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'


_cell_length_a                   9.7015(2)
_cell_length_b                   9.6925(2)
_cell_length_c                   14.9167(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.447(2)
_cell_angle_gamma                90
_cell_volume                     1401.36(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16827
_cell_measurement_theta_min      4.5150
_cell_measurement_theta_max      72.3380

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.743
_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
6 -1 2 0.0524
-6 1 -2 0.0201
-3 1 8 0.1259
3 -1 -9 0.1003
4 -3 -7 0.1041
1 6 -1 0.0312
-3 -5 3 0.0566
1 -6 -2 0.0792
0 -5 6 0.0923
-4 5 0 0.0376
-1 5 -6 0.0468
-3 5 -3 0.0305
4 0 7 0.1232
-5 1 5 0.0830
-4 0 -7 0.0565

_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.954
_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    -67.00 -40.00   0.50    0.56    --  -22.00 -43.00-154.50   54
  2  ω    -95.00 -68.00   0.50    0.56    --  -50.00 -42.00 -65.99   54
  3  ω    -88.00 -59.00   0.50    0.56    --  -42.00 -39.00 -53.61   58
  4  ω    -88.00 -59.00   0.50    0.56    --  -42.00 -38.00 -97.31   58
  5  ω    -92.00 -63.00   0.50    0.56    --  -46.00 -39.00   8.56   58
  6  ω    -83.00 -55.00   0.50    0.56    --  -38.00 -40.00  38.86   56
  7  ω    -83.00 -56.00   0.50    0.56    --  -38.00 -43.00  82.92   54
  8  ω    -88.00 -59.00   0.50    0.56    --  -42.00 -38.00 130.22   58
  9  ω   -123.00 -97.00   0.50    0.56    --  -78.50 -45.00  48.21   52
 10  ω   -115.00 -88.00   0.50    0.56    --  -70.00 -44.00 109.27   54
 11  ω   -107.00 -80.00   0.50    0.56    --  -62.00 -43.00 129.51   54
 12  ω   -123.00 -97.00   0.50    0.56    --  -78.50 -44.00  10.78   52
 13  ω   -115.00 -88.00   0.50    0.56    --  -70.00 -43.00 -23.52   54
 14  ω   -119.00 -92.00   0.50    0.56    --  -74.00 -42.00  73.87   54
 15  ω    -99.00 -72.00   0.50    0.56    --  -54.00 -42.00 -10.31   54
 16  ω   -119.00 -92.00   0.50    0.56    --  -74.00 -41.00  52.48   54
 17  ω   -119.00 -92.00   0.50    0.56    --  -74.00 -42.00-115.10   54
 18  ω   -115.00 -88.00   0.50    0.56    --  -70.00 -44.00-127.47   54
 19  ω   -124.00 -96.00   0.50    0.56    --  -78.50 -39.00-148.84   56
 20  ω   -103.00 -76.00   0.50    0.56    --  -58.00 -44.00-170.23   54
 21  ω   -100.00 -71.00   0.50    0.56    --  -54.00 -35.00-115.15   58
 22  ω   -126.00 -94.00   0.50    0.56    --  -78.50 -29.00 -59.17   64
 23  ω   -125.00 -94.00   0.50    0.56    --  -78.50 -30.00-104.30   62
 24  ω   -126.00 -94.00   0.50    0.56    --  -78.50 -29.00 -78.34   64
 25  ω   -124.00 -96.00   0.50    0.56    --  -78.50 -39.00 -12.36   56
 26  ω   -126.00 -93.00   0.50    0.56    --  -78.50 -28.00 -49.63   66
 27  ω   -126.00 -94.00   0.50    0.56    --  -78.50 -29.00 100.99   64
 28  ω   -125.00 -92.00   0.50    0.56    --  -78.50 -27.00  75.42   66
 29  ω   -126.00 -93.00   0.50    0.56    --  -78.50 -28.00  48.43   66
 30  ω   -126.00 -95.00   0.50    0.56    --  -78.50 -31.00 126.65   62
 31  ω   -126.00 -94.00   0.50    0.56    --  -78.50 -29.00 145.35   64
 32  ω   -126.00 -93.00   0.50    0.56    --  -78.50 -28.00 171.16   66
 33  ω   -120.00 -58.00   0.50    0.56    --  -75.12 -15.00  60.00  124
 34  ω   -120.00 -58.00   0.50    0.56    --  -75.12 -15.00 -30.00  124
 35  ω   -120.00 -58.00   0.50    0.56    --  -75.12 -15.00-180.00  124
 36  ω    -33.00  -4.00   0.50    0.56    --  -22.00 111.00 -70.77   58
 37  ω   -100.00 -36.00   0.50    0.56    --  -78.50 126.00 -11.60  128
 38  ω   -105.00 -37.00   0.50    0.56    --  -78.50 135.00  44.88  136
 39  ω   -100.00 -36.00   0.50    0.56    --  -78.50 126.00 -11.60  128
 40  ω   -105.00 -37.00   0.50    0.56    --  -78.50 135.00  44.88  136
 41  ω   -109.00 -38.00   0.50    0.56    --  -78.50 140.00  65.57  142
 42  ω   -100.00 -36.00   0.50    0.56    --  -78.50 126.00 136.37  128
 43  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00 150.00  122
 44  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00 -30.00  122
 45  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00 -90.00  122
 46  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00-150.00  122
 47  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00 -90.00  122
 48  ω    -98.00 -37.00   0.50    0.56    --  -78.50 123.00 -64.01  122
 49  ω    -96.00 -37.00   0.50    0.56    --  -78.00 120.00-126.42  118
 50  ω    -95.00 -34.00   0.50    0.56    --  -75.12 125.00  30.00  122
 51  ω    -95.00 -38.00   0.50    0.56    --  -78.50 119.00  21.24  114
 52  ω    -95.00 -38.00   0.50    0.56    --  -78.50 119.00 104.56  114
 53  ω    -98.00 -37.00   0.50    0.56    --  -78.50 124.00 112.19  122
 54  ω    -98.00 -37.00   0.50    0.56    --  -78.50 124.00 112.19  122
 55  ω    -32.00  -6.00   0.50    0.56    --  -18.00 114.00 159.04   52
 56  ω     19.00  80.00   0.50    0.56    --   60.09-125.00  90.00  122
 57  ω     39.00  99.00   0.50    0.56    --   80.50-121.00 169.81  120
 58  ω     36.00  97.00   0.50    0.56    --   76.61-125.00  60.00  122
 59  ω     36.00  97.00   0.50    0.56    --   76.61-125.00   0.00  122
 60  ω     36.00  97.00   0.50    0.56    --   76.61-125.00 -90.00  122
 61  ω     36.00  97.00   0.50    0.56    --   76.61-125.00 -60.00  122
 62  ω     39.00  98.00   0.50    0.56    --   80.50-120.00 -45.71  118
 63  ω     29.00  55.00   0.50    0.56    --   10.00  46.00-145.07   52
 64  ω     52.00  79.00   0.50    0.56    --   34.00  42.00-131.54   54
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1172173000
_diffrn_orient_matrix_UB_12      -0.0555776000
_diffrn_orient_matrix_UB_13      -0.0629868000
_diffrn_orient_matrix_UB_21      0.0195700000
_diffrn_orient_matrix_UB_22      -0.1447819000
_diffrn_orient_matrix_UB_23      0.0411837000
_diffrn_orient_matrix_UB_31      -0.1053673000
_diffrn_orient_matrix_UB_32      0.0351419000
_diffrn_orient_matrix_UB_33      0.0709197000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            31537
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.562
_diffrn_reflns_theta_max         73.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             4942
_reflns_number_gt                4564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.770
_reflns_Friedel_fraction_full    0.814
_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 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 The main molecule shows s a whole molecule disorder.The atomic displacement 
 parameters of the diazaborinin and phenyl atoms B1_1 to C6_21 were restraint 
 with RIGU keyword in ShelXL input with esd = 0.016 ('enhanced rigid bond' 
 restraint for all bonds in the connectivity list). The displacement 
 parameters of the diazaborinin and phenyl atoms B1_1 to C6_21 were 
 restrained to the same value with similarity restraint SIMU with esd = 
 0.016. The Uii displacement parameters of the diazaborinin and phenyl 
 atoms B1_1 to C6_21 were restrained with ISOR keyword to approximate 
 isotropic behavior. Idealized geometry for the phenyl groups are constrained 
 using AFIX 66. A third whole molecule disorder is refined isotropically and 
 is constrained using AFIX 6. A constant Uii value of 0.05576, which was 
 obtained by free refinement of Uii with a free variabel using SIMU for the 
 whole diazaborinin molecule. The fluorine atoms F1_1, F2_1, F1_11 and F2_11 
 are constrained using EADP.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1323P)²+0.1531P] 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 1853 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4942
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1137
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.050
_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 0.3028(12) 0.7114(14) 0.3771(7) 0.052(2) Uani 0.428(6) 1 d . U P A 1
F1_1 F 0.3391(12) 0.634(2) 0.4588(12) 0.0456(9) Uani 0.428(6) 1 d . U P A 1
F2_1 F 0.3212(16) 0.6049(11) 0.3041(17) 0.0456(9) Uani 0.428(6) 1 d . U P A 1
N1_1 N 0.1404(8) 0.7358(8) 0.3866(5) 0.0538(18) Uani 0.428(6) 1 d . U P A 1
N2_1 N 0.0842(11) 0.8595(11) 0.3991(9) 0.056(2) Uani 0.428(6) 1 d . U P A 1
C1_1 C 0.1595(11) 0.9678(9) 0.3980(7) 0.058(2) Uani 0.428(6) 1 d . U P A 1
H1_1 H 0.114355 1.053540 0.406272 0.069 Uiso 0.428(6) 1 calc R U P A 1
C2_1 C 0.3093(13) 0.9730(17) 0.3852(7) 0.056(2) Uani 0.428(6) 1 d . U P A 1
C3_1 C 0.3787(17) 1.1003(16) 0.3879(10) 0.066(3) Uani 0.428(6) 1 d . U P A 1
H3_1 H 0.328076 1.181858 0.399337 0.079 Uiso 0.428(6) 1 calc R U P A 1
C4_1 C 0.505(2) 1.1092(19) 0.3758(15) 0.068(3) Uani 0.428(6) 1 d . U P A 1
H4_1 H 0.547494 1.197368 0.377912 0.082 Uiso 0.428(6) 1 calc R U P A 1
C5_1 C 0.5893(18) 0.9861(19) 0.3582(13) 0.064(3) Uani 0.428(6) 1 d . U P A 1
H5_1 H 0.685321 0.992644 0.348847 0.076 Uiso 0.428(6) 1 calc R U P A 1
C6_1 C 0.5187(14) 0.8568(14) 0.3560(10) 0.055(3) Uani 0.428(6) 1 d . U P A 1
H6_1 H 0.568096 0.774592 0.344196 0.066 Uiso 0.428(6) 1 calc R U P A 1
C7_1 C 0.3761(11) 0.8498(11) 0.3712(7) 0.046(2) Uani 0.428(6) 1 d . U P A 1
B1_11 B 0.2524(13) 0.6574(12) 0.3754(7) 0.044(2) Uani 0.421(6) 1 d . U P B 2
F1_11 F 0.3524(12) 0.626(2) 0.4419(12) 0.0456(9) Uani 0.421(6) 1 d . U P B 2
F2_11 F 0.3132(17) 0.6259(11) 0.2926(17) 0.0456(9) Uani 0.421(6) 1 d . U P B 2
N1_11 N 0.2248(8) 0.8101(7) 0.3667(5) 0.0491(17) Uani 0.421(6) 1 d . U P B 2
N2_11 N 0.0913(11) 0.8720(11) 0.3563(9) 0.055(2) Uani 0.421(6) 1 d . U P B 2
C1_11 C -0.0138(10) 0.7965(11) 0.3557(7) 0.060(2) Uani 0.421(6) 1 d . U P B 2
H1_11 H -0.099247 0.842995 0.345509 0.072 Uiso 0.421(6) 1 calc R U P B 2
C2_11 C -0.0237(17) 0.6504(12) 0.3681(7) 0.052(2) Uani 0.421(6) 1 d . U P B 2
C3_11 C -0.1491(14) 0.579(2) 0.3670(8) 0.058(3) Uani 0.421(6) 1 d . U P B 2
H3_11 H -0.232893 0.628123 0.356632 0.070 Uiso 0.421(6) 1 calc R U P B 2
C4_11 C -0.1531(18) 0.443(2) 0.3802(12) 0.061(3) Uani 0.421(6) 1 d . U P B 2
H4_11 H -0.239856 0.397768 0.382807 0.074 Uiso 0.421(6) 1 calc R U P B 2
C5_11 C -0.039(2) 0.3699(15) 0.3898(12) 0.060(3) Uani 0.421(6) 1 d . U P B 2
H5_11 H -0.045833 0.272495 0.395399 0.072 Uiso 0.421(6) 1 calc R U P B 2
C6_11 C 0.0938(14) 0.4333(12) 0.3920(8) 0.047(2) Uani 0.421(6) 1 d . U P B 2
H6_11 H 0.174450 0.378809 0.401735 0.056 Uiso 0.421(6) 1 calc R U P B 2
C7_11 C 0.1046(10) 0.5750(11) 0.3797(6) 0.0399(18) Uani 0.421(6) 1 d . U P B 2
C1_2 C 0.0456(13) 0.6178(11) 0.3822(9) 0.052(2) Uani 0.428(6) 1 d G U P A 1
C2_2 C 0.0968(9) 0.4852(14) 0.3963(10) 0.059(3) Uani 0.428(6) 1 d G U P A 1
H2_2 H 0.193126 0.471008 0.406083 0.071 Uiso 0.428(6) 1 calc R U P A 1
C3_2 C 0.0070(12) 0.3735(9) 0.3960(9) 0.055(3) Uani 0.428(6) 1 d G U P A 1
H3_2 H 0.041945 0.282869 0.405575 0.066 Uiso 0.428(6) 1 calc R U P A 1
C4_2 C -0.1340(11) 0.3942(10) 0.3816(8) 0.056(3) Uani 0.428(6) 1 d G U P A 1
H4_2 H -0.195384 0.317865 0.381389 0.068 Uiso 0.428(6) 1 calc R U P A 1
C5_2 C -0.1852(9) 0.5268(12) 0.3675(7) 0.055(3) Uani 0.428(6) 1 d G U P A 1
H5_2 H -0.281534 0.541001 0.357711 0.067 Uiso 0.428(6) 1 calc R U P A 1
C6_2 C -0.0954(15) 0.6386(8) 0.3678(7) 0.056(3) Uani 0.428(6) 1 d G U P A 1
H6_2 H -0.130355 0.729143 0.358218 0.067 Uiso 0.428(6) 1 calc R U P A 1
C1_21 C 0.3346(10) 0.9053(12) 0.3699(6) 0.051(2) Uani 0.421(6) 1 d G U P B 2
C2_21 C 0.3059(9) 1.0425(14) 0.3887(7) 0.065(3) Uani 0.421(6) 1 d G U P B 2
H2_21 H 0.214332 1.069719 0.400489 0.078 Uiso 0.421(6) 1 calc R U P B 2
C3_21 C 0.4111(13) 1.1399(9) 0.3904(9) 0.073(4) Uani 0.421(6) 1 d G U P B 2
H3_21 H 0.391534 1.233649 0.403311 0.088 Uiso 0.421(6) 1 calc R U P B 2
C4_21 C 0.5451(11) 1.1000(10) 0.3732(11) 0.059(3) Uani 0.421(6) 1 d G U P B 2
H4_21 H 0.617033 1.166593 0.374358 0.070 Uiso 0.421(6) 1 calc R U P B 2
C5_21 C 0.5738(9) 0.9628(12) 0.3543(11) 0.063(4) Uani 0.421(6) 1 d G U P B 2
H5_21 H 0.665331 0.935607 0.342582 0.075 Uiso 0.421(6) 1 calc R U P B 2
C6_21 C 0.4685(12) 0.8655(9) 0.3527(8) 0.058(3) Uani 0.421(6) 1 d G U P B 2
H6_21 H 0.488130 0.771675 0.339759 0.070 Uiso 0.421(6) 1 calc R U P B 2
B1_12 B 0.1609(10) 0.8473(8) 0.3747(7) 0.056 Uiso 0.152(3) 1 d G U P C 3
F1_12 F 0.0748(11) 0.8819(12) 0.3009(8) 0.056 Uiso 0.152(3) 1 d G U P C 3
F2_12 F 0.0735(12) 0.8757(13) 0.4544(9) 0.056 Uiso 0.152(3) 1 d G U P C 3
N1_12 N 0.1816(12) 0.6929(8) 0.3728(9) 0.056 Uiso 0.152(3) 1 d G U P C 3
N2_12 N 0.3096(14) 0.6234(10) 0.3525(11) 0.056 Uiso 0.152(3) 1 d G U P C 3
C1_12 C 0.4198(12) 0.7035(13) 0.3556(11) 0.056 Uiso 0.152(3) 1 d G U P C 3
H1_12 H 0.505932 0.657821 0.351255 0.067 Uiso 0.152(3) 1 calc R U P C 3
C2_12 C 0.4260(10) 0.8546(14) 0.3650(10) 0.056 Uiso 0.152(3) 1 d G U P C 3
C3_12 C 0.5553(10) 0.9218(19) 0.3584(14) 0.056 Uiso 0.152(3) 1 d G U P C 3
H3_12 H 0.635745 0.869245 0.348089 0.067 Uiso 0.152(3) 1 calc R U P C 3
C4_12 C 0.5634(14) 1.0521(19) 0.3661(16) 0.056 Uiso 0.152(3) 1 d G U P C 3
H4_12 H 0.649983 1.096429 0.360559 0.067 Uiso 0.152(3) 1 calc R U P C 3
C5_12 C 0.4418(16) 1.1345(14) 0.3835(16) 0.056 Uiso 0.152(3) 1 d G U P C 3
H5_12 H 0.449174 1.231355 0.392141 0.067 Uiso 0.152(3) 1 calc R U P C 3
C6_12 C 0.3158(14) 1.0695(10) 0.3873(12) 0.056 Uiso 0.152(3) 1 d G U P C 3
H6_12 H 0.235501 1.122673 0.396917 0.067 Uiso 0.152(3) 1 calc R U P C 3
C7_12 C 0.3043(10) 0.9270(10) 0.3772(8) 0.056 Uiso 0.152(3) 1 d G U P C 3
C1_22 C 0.040(3) 0.643(3) 0.376(3) 0.056 Uiso 0.152(3) 1 d G U P C 3
C2_22 C -0.096(4) 0.681(2) 0.358(2) 0.056 Uiso 0.152(3) 1 d G U P C 3
H2_22 H -0.119179 0.775509 0.347804 0.067 Uiso 0.152(3) 1 calc R U P C 3
C3_22 C -0.199(3) 0.581(3) 0.353(2) 0.056 Uiso 0.152(3) 1 d G U P C 3
H3_22 H -0.292459 0.607453 0.340452 0.067 Uiso 0.152(3) 1 calc R U P C 3
C4_22 C -0.166(3) 0.443(3) 0.367(3) 0.056 Uiso 0.152(3) 1 d G U P C 3
H4_22 H -0.236204 0.375232 0.364465 0.067 Uiso 0.152(3) 1 calc R U P C 3
C5_22 C -0.030(4) 0.405(2) 0.386(3) 0.056 Uiso 0.152(3) 1 d G U P C 3
H5_22 H -0.006668 0.311066 0.395831 0.067 Uiso 0.152(3) 1 calc R U P C 3
C6_22 C 0.073(3) 0.505(4) 0.390(3) 0.056 Uiso 0.152(3) 1 d G U P C 3
H6_22 H 0.166614 0.479120 0.403183 0.067 Uiso 0.152(3) 1 calc R U P C 3
N1_3 N 0.7025(3) 0.7336(2) 0.6260(2) 0.0386(6) Uani 1 1 d . . . . .
C1_3 C 0.7518(3) 0.8480(3) 0.5653(2) 0.0407(7) Uani 1 1 d . . . . .
H1A_3 H 0.822479 0.809811 0.526266 0.049 Uiso 1 1 calc R U . . .
H1B_3 H 0.673057 0.879254 0.526053 0.049 Uiso 1 1 calc R U . . .
C2_3 C 0.8124(4) 0.9719(3) 0.6154(3) 0.0463(7) Uani 1 1 d . . . . .
H2A_3 H 0.894444 0.942245 0.652225 0.056 Uiso 1 1 calc R U . . .
H2B_3 H 0.743617 1.008166 0.656524 0.056 Uiso 1 1 calc R U . . .
C3_3 C 0.8540(4) 1.0867(4) 0.5522(3) 0.0517(8) Uani 1 1 d . . . . .
H3A_3 H 0.922152 1.050618 0.510576 0.062 Uiso 1 1 calc R U . . .
H3B_3 H 0.771909 1.117853 0.516040 0.062 Uiso 1 1 calc R U . . .
C4_3 C 0.9159(4) 1.2081(4) 0.6038(3) 0.0565(9) Uani 1 1 d . . . . .
H4A_3 H 0.936392 1.282427 0.561820 0.085 Uiso 1 1 calc R U . . .
H4B_3 H 1.001251 1.179086 0.635904 0.085 Uiso 1 1 calc R U . . .
H4C_3 H 0.850134 1.241343 0.646922 0.085 Uiso 1 1 calc R U . . .
C5_3 C 0.6453(3) 0.6171(3) 0.5668(2) 0.0411(7) Uani 1 1 d . . . . .
H5A_3 H 0.571930 0.654748 0.525624 0.049 Uiso 1 1 calc R U . . .
H5B_3 H 0.719930 0.582036 0.529738 0.049 Uiso 1 1 calc R U . . .
C6_3 C 0.5865(4) 0.4975(4) 0.6186(3) 0.0485(8) Uani 1 1 d . . . . .
H6A_3 H 0.503504 0.528734 0.649224 0.058 Uiso 1 1 calc R U . . .
H6B_3 H 0.655517 0.466406 0.665127 0.058 Uiso 1 1 calc R U . . .
C7_3 C 0.5484(4) 0.3775(3) 0.5567(3) 0.0522(9) Uani 1 1 d . . . . .
H7A_3 H 0.630979 0.347731 0.525025 0.063 Uiso 1 1 calc R U . . .
H7B_3 H 0.477834 0.408063 0.511051 0.063 Uiso 1 1 calc R U . . .
C8_3 C 0.4925(5) 0.2562(4) 0.6090(4) 0.0621(11) Uani 1 1 d . . . . .
H8A_3 H 0.470654 0.179858 0.567793 0.093 Uiso 1 1 calc R U . . .
H8B_3 H 0.408827 0.284672 0.638586 0.093 Uiso 1 1 calc R U . . .
H8C_3 H 0.562194 0.226166 0.654398 0.093 Uiso 1 1 calc R U . . .
C9_3 C 0.8216(3) 0.6808(3) 0.6863(2) 0.0413(7) Uani 1 1 d . . . . .
H9A_3 H 0.786118 0.609662 0.726940 0.050 Uiso 1 1 calc R U . . .
H9B_3 H 0.857546 0.758058 0.723896 0.050 Uiso 1 1 calc R U . . .
C10_3 C 0.9407(4) 0.6192(3) 0.6356(3) 0.0487(8) Uani 1 1 d . . . . .
H10A_3 H 0.908511 0.534791 0.603712 0.058 Uiso 1 1 calc R U . . .
H10B_3 H 0.970554 0.686156 0.590238 0.058 Uiso 1 1 calc R U . . .
C11_3 C 1.0622(4) 0.5836(4) 0.6988(3) 0.0513(8) Uani 1 1 d . . . . .
H11A_3 H 1.095246 0.668195 0.730114 0.062 Uiso 1 1 calc R U . . .
H11B_3 H 1.032110 0.517524 0.744669 0.062 Uiso 1 1 calc R U . . .
C12_3 C 1.1789(4) 0.5210(4) 0.6485(3) 0.0572(10) Uani 1 1 d . . . . .
H12A_3 H 1.260298 0.511034 0.689194 0.086 Uiso 1 1 calc R U . . .
H12B_3 H 1.201074 0.581215 0.598389 0.086 Uiso 1 1 calc R U . . .
H12C_3 H 1.150868 0.430125 0.625409 0.086 Uiso 1 1 calc R U . . .
C13_3 C 0.5911(3) 0.7877(3) 0.6855(2) 0.0420(7) Uani 1 1 d . . . . .
H13A_3 H 0.560868 0.711674 0.724409 0.050 Uiso 1 1 calc R U . . .
H13B_3 H 0.631226 0.860797 0.724862 0.050 Uiso 1 1 calc R U . . .
C14_3 C 0.4657(3) 0.8457(3) 0.6339(3) 0.0458(7) Uani 1 1 d . . . . .
H14A_3 H 0.429572 0.775383 0.590872 0.055 Uiso 1 1 calc R U . . .
H14B_3 H 0.493913 0.927117 0.599114 0.055 Uiso 1 1 calc R U . . .
C15_3 C 0.3516(4) 0.8875(4) 0.6954(3) 0.0561(9) Uani 1 1 d . . . . .
H15A_3 H 0.324283 0.806767 0.731147 0.067 Uiso 1 1 calc R U . . .
H15B_3 H 0.386538 0.959704 0.737445 0.067 Uiso 1 1 calc R U . . .
C16_3 C 0.2276(4) 0.9415(4) 0.6424(3) 0.0625(11) Uani 1 1 d . . . . .
H16A_3 H 0.151078 0.954247 0.682379 0.094 Uiso 1 1 calc R U . . .
H16B_3 H 0.200559 0.875326 0.595173 0.094 Uiso 1 1 calc R U . . .
H16C_3 H 0.250437 1.030125 0.615060 0.094 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 F1_1 1.46(3) . ?
B1_1 F2_1 1.52(3) . ?
B1_1 C7_1 1.523(16) . ?
B1_1 N1_1 1.605(14) . ?
N1_1 N2_1 1.334(13) . ?
N1_1 C1_2 1.468(11) . ?
N2_1 C1_1 1.280(15) . ?
C1_1 C2_1 1.475(17) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C7_1 1.378(17) . ?
C2_1 C3_1 1.405(18) . ?
C3_1 C4_1 1.25(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.48(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.43(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.413(15) . ?
C6_1 H6_1 0.9500 . ?
B1_11 F1_11 1.39(3) . ?
B1_11 F2_11 1.43(3) . ?
B1_11 N1_11 1.509(13) . ?
B1_11 C7_11 1.645(17) . ?
N1_11 C1_21 1.408(10) . ?
N1_11 N2_11 1.430(13) . ?
N2_11 C1_11 1.255(16) . ?
C1_11 C2_11 1.432(17) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.400(17) . ?
C2_11 C7_11 1.447(16) . ?
C3_11 C4_11 1.34(2) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.31(3) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.430(19) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.391(13) . ?
C6_11 H6_11 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_21 C2_21 1.3900 . ?
C1_21 C6_21 1.3900 . ?
C2_21 C3_21 1.3900 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.3900 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.3900 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.3900 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
B1_12 F1_12 1.3936 . ?
B1_12 N1_12 1.5098 . ?
B1_12 F2_12 1.5150 . ?
B1_12 C7_12 1.5904 . ?
N1_12 N2_12 1.4560 . ?
N1_12 C1_22 1.46(3) . ?
N2_12 C1_12 1.3208 . ?
C1_12 C2_12 1.4727 . ?
C1_12 H1_12 0.9500 . ?
C2_12 C7_12 1.3923 . ?
C2_12 C3_12 1.4203 . ?
C3_12 C4_12 1.2704 . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.4575 . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.3784 . ?
C5_12 H5_12 0.9500 . ?
C6_12 C7_12 1.3929 . ?
C6_12 H6_12 0.9500 . ?
C1_22 C2_22 1.3900 . ?
C1_22 C6_22 1.3900 . ?
C2_22 C3_22 1.3900 . ?
C2_22 H2_22 0.9500 . ?
C3_22 C4_22 1.3900 . ?
C3_22 H3_22 0.9500 . ?
C4_22 C5_22 1.3900 . ?
C4_22 H4_22 0.9500 . ?
C5_22 C6_22 1.3900 . ?
C5_22 H5_22 0.9500 . ?
C6_22 H6_22 0.9500 . ?
N1_3 C13_3 1.521(4) . ?
N1_3 C1_3 1.521(4) . ?
N1_3 C9_3 1.522(4) . ?
N1_3 C5_3 1.523(4) . ?
C1_3 C2_3 1.520(5) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.523(5) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.516(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 C6_3 1.518(5) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 C7_3 1.521(5) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 C8_3 1.524(6) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 C10_3 1.528(5) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 C11_3 1.518(5) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C11_3 C12_3 1.512(6) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C14_3 1.519(5) . ?
C13_3 H13A_3 0.9900 . ?
C13_3 H13B_3 0.9900 . ?
C14_3 C15_3 1.522(5) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C15_3 C16_3 1.505(6) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 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
F1_1 B1_1 F2_1 102.6(11) . . ?
F1_1 B1_1 C7_1 113.8(9) . . ?
F2_1 B1_1 C7_1 119.3(11) . . ?
F1_1 B1_1 N1_1 101.8(8) . . ?
F2_1 B1_1 N1_1 108.1(9) . . ?
C7_1 B1_1 N1_1 109.8(10) . . ?
N2_1 N1_1 C1_2 116.6(10) . . ?
N2_1 N1_1 B1_1 123.6(9) . . ?
C1_2 N1_1 B1_1 119.8(9) . . ?
C1_1 N2_1 N1_1 119.9(10) . . ?
N2_1 C1_1 C2_1 126.6(11) . . ?
N2_1 C1_1 H1_1 116.7 . . ?
C2_1 C1_1 H1_1 116.7 . . ?
C7_1 C2_1 C3_1 122.5(12) . . ?
C7_1 C2_1 C1_1 117.6(12) . . ?
C3_1 C2_1 C1_1 120.0(14) . . ?
C4_1 C3_1 C2_1 121.9(14) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 121.7(15) . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C6_1 C5_1 C4_1 116.3(14) . . ?
C6_1 C5_1 H5_1 121.8 . . ?
C4_1 C5_1 H5_1 121.8 . . ?
C7_1 C6_1 C5_1 120.7(13) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C2_1 C7_1 C6_1 116.9(10) . . ?
C2_1 C7_1 B1_1 122.0(11) . . ?
C6_1 C7_1 B1_1 121.0(11) . . ?
F1_11 B1_11 F2_11 105.6(8) . . ?
F1_11 B1_11 N1_11 113.2(11) . . ?
F2_11 B1_11 N1_11 102.3(8) . . ?
F1_11 B1_11 C7_11 116.6(11) . . ?
F2_11 B1_11 C7_11 108.9(9) . . ?
N1_11 B1_11 C7_11 109.1(8) . . ?
C1_21 N1_11 N2_11 114.2(8) . . ?
C1_21 N1_11 B1_11 120.6(9) . . ?
N2_11 N1_11 B1_11 125.2(8) . . ?
C1_11 N2_11 N1_11 119.2(9) . . ?
N2_11 C1_11 C2_11 129.4(11) . . ?
N2_11 C1_11 H1_11 115.3 . . ?
C2_11 C1_11 H1_11 115.3 . . ?
C3_11 C2_11 C1_11 123.4(15) . . ?
C3_11 C2_11 C7_11 119.6(12) . . ?
C1_11 C2_11 C7_11 116.9(13) . . ?
C4_11 C3_11 C2_11 121.2(12) . . ?
C4_11 C3_11 H3_11 119.4 . . ?
C2_11 C3_11 H3_11 119.4 . . ?
C5_11 C4_11 C3_11 121.2(13) . . ?
C5_11 C4_11 H4_11 119.4 . . ?
C3_11 C4_11 H4_11 119.4 . . ?
C4_11 C5_11 C6_11 121.7(13) . . ?
C4_11 C5_11 H5_11 119.1 . . ?
C6_11 C5_11 H5_11 119.1 . . ?
C7_11 C6_11 C5_11 119.6(12) . . ?
C7_11 C6_11 H6_11 120.2 . . ?
C5_11 C6_11 H6_11 120.2 . . ?
C6_11 C7_11 C2_11 116.4(10) . . ?
C6_11 C7_11 B1_11 123.7(11) . . ?
C2_11 C7_11 B1_11 119.8(10) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 N1_1 119.6(10) . . ?
C6_2 C1_2 N1_1 120.3(10) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 N1_11 118.4(10) . . ?
C6_21 C1_21 N1_11 121.6(10) . . ?
C3_21 C2_21 C1_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C2_21 C3_21 C4_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C5_21 C4_21 C3_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C4_21 C5_21 C6_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C5_21 C6_21 C1_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
F1_12 B1_12 N1_12 107.4 . . ?
F1_12 B1_12 F2_12 103.8 . . ?
N1_12 B1_12 F2_12 105.9 . . ?
F1_12 B1_12 C7_12 113.3 . . ?
N1_12 B1_12 C7_12 111.4 . . ?
F2_12 B1_12 C7_12 114.3 . . ?
N2_12 N1_12 C1_22 131.8(15) . . ?
N2_12 N1_12 B1_12 125.3 . . ?
C1_22 N1_12 B1_12 101.6(14) . . ?
C1_12 N2_12 N1_12 114.7 . . ?
N2_12 C1_12 C2_12 128.1 . . ?
N2_12 C1_12 H1_12 115.9 . . ?
C2_12 C1_12 H1_12 115.9 . . ?
C7_12 C2_12 C3_12 122.3 . . ?
C7_12 C2_12 C1_12 118.8 . . ?
C3_12 C2_12 C1_12 118.8 . . ?
C4_12 C3_12 C2_12 120.1 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C3_12 C4_12 C5_12 120.9 . . ?
C3_12 C4_12 H4_12 119.6 . . ?
C5_12 C4_12 H4_12 119.6 . . ?
C6_12 C5_12 C4_12 118.9 . . ?
C6_12 C5_12 H5_12 120.6 . . ?
C4_12 C5_12 H5_12 120.6 . . ?
C5_12 C6_12 C7_12 121.0 . . ?
C5_12 C6_12 H6_12 119.5 . . ?
C7_12 C6_12 H6_12 119.5 . . ?
C2_12 C7_12 C6_12 116.7 . . ?
C2_12 C7_12 B1_12 119.9 . . ?
C6_12 C7_12 B1_12 123.4 . . ?
C2_22 C1_22 C6_22 120.0 . . ?
C2_22 C1_22 N1_12 143(2) . . ?
C6_22 C1_22 N1_12 96(2) . . ?
C1_22 C2_22 C3_22 120.0 . . ?
C1_22 C2_22 H2_22 120.0 . . ?
C3_22 C2_22 H2_22 120.0 . . ?
C4_22 C3_22 C2_22 120.0 . . ?
C4_22 C3_22 H3_22 120.0 . . ?
C2_22 C3_22 H3_22 120.0 . . ?
C3_22 C4_22 C5_22 120.0 . . ?
C3_22 C4_22 H4_22 120.0 . . ?
C5_22 C4_22 H4_22 120.0 . . ?
C4_22 C5_22 C6_22 120.0 . . ?
C4_22 C5_22 H5_22 120.0 . . ?
C6_22 C5_22 H5_22 120.0 . . ?
C5_22 C6_22 C1_22 120.0 . . ?
C5_22 C6_22 H6_22 120.0 . . ?
C1_22 C6_22 H6_22 120.0 . . ?
C13_3 N1_3 C1_3 110.2(2) . . ?
C13_3 N1_3 C9_3 108.2(3) . . ?
C1_3 N1_3 C9_3 110.3(2) . . ?
C13_3 N1_3 C5_3 110.1(2) . . ?
C1_3 N1_3 C5_3 108.1(3) . . ?
C9_3 N1_3 C5_3 110.0(2) . . ?
C2_3 C1_3 N1_3 114.1(3) . . ?
C2_3 C1_3 H1A_3 108.7 . . ?
N1_3 C1_3 H1A_3 108.7 . . ?
C2_3 C1_3 H1B_3 108.7 . . ?
N1_3 C1_3 H1B_3 108.7 . . ?
H1A_3 C1_3 H1B_3 107.6 . . ?
C1_3 C2_3 C3_3 112.3(3) . . ?
C1_3 C2_3 H2A_3 109.1 . . ?
C3_3 C2_3 H2A_3 109.1 . . ?
C1_3 C2_3 H2B_3 109.1 . . ?
C3_3 C2_3 H2B_3 109.1 . . ?
H2A_3 C2_3 H2B_3 107.9 . . ?
C4_3 C3_3 C2_3 111.3(3) . . ?
C4_3 C3_3 H3A_3 109.4 . . ?
C2_3 C3_3 H3A_3 109.4 . . ?
C4_3 C3_3 H3B_3 109.4 . . ?
C2_3 C3_3 H3B_3 109.4 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C6_3 C5_3 N1_3 114.0(3) . . ?
C6_3 C5_3 H5A_3 108.8 . . ?
N1_3 C5_3 H5A_3 108.8 . . ?
C6_3 C5_3 H5B_3 108.8 . . ?
N1_3 C5_3 H5B_3 108.8 . . ?
H5A_3 C5_3 H5B_3 107.6 . . ?
C5_3 C6_3 C7_3 111.2(3) . . ?
C5_3 C6_3 H6A_3 109.4 . . ?
C7_3 C6_3 H6A_3 109.4 . . ?
C5_3 C6_3 H6B_3 109.4 . . ?
C7_3 C6_3 H6B_3 109.4 . . ?
H6A_3 C6_3 H6B_3 108.0 . . ?
C6_3 C7_3 C8_3 111.2(4) . . ?
C6_3 C7_3 H7A_3 109.4 . . ?
C8_3 C7_3 H7A_3 109.4 . . ?
C6_3 C7_3 H7B_3 109.4 . . ?
C8_3 C7_3 H7B_3 109.4 . . ?
H7A_3 C7_3 H7B_3 108.0 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N1_3 C9_3 C10_3 114.2(3) . . ?
N1_3 C9_3 H9A_3 108.7 . . ?
C10_3 C9_3 H9A_3 108.7 . . ?
N1_3 C9_3 H9B_3 108.7 . . ?
C10_3 C9_3 H9B_3 108.7 . . ?
H9A_3 C9_3 H9B_3 107.6 . . ?
C11_3 C10_3 C9_3 111.4(3) . . ?
C11_3 C10_3 H10A_3 109.3 . . ?
C9_3 C10_3 H10A_3 109.3 . . ?
C11_3 C10_3 H10B_3 109.3 . . ?
C9_3 C10_3 H10B_3 109.3 . . ?
H10A_3 C10_3 H10B_3 108.0 . . ?
C12_3 C11_3 C10_3 111.2(3) . . ?
C12_3 C11_3 H11A_3 109.4 . . ?
C10_3 C11_3 H11A_3 109.4 . . ?
C12_3 C11_3 H11B_3 109.4 . . ?
C10_3 C11_3 H11B_3 109.4 . . ?
H11A_3 C11_3 H11B_3 108.0 . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C14_3 C13_3 N1_3 114.0(3) . . ?
C14_3 C13_3 H13A_3 108.8 . . ?
N1_3 C13_3 H13A_3 108.8 . . ?
C14_3 C13_3 H13B_3 108.8 . . ?
N1_3 C13_3 H13B_3 108.8 . . ?
H13A_3 C13_3 H13B_3 107.7 . . ?
C13_3 C14_3 C15_3 112.4(3) . . ?
C13_3 C14_3 H14A_3 109.1 . . ?
C15_3 C14_3 H14A_3 109.1 . . ?
C13_3 C14_3 H14B_3 109.1 . . ?
C15_3 C14_3 H14B_3 109.1 . . ?
H14A_3 C14_3 H14B_3 107.9 . . ?
C16_3 C15_3 C14_3 111.2(4) . . ?
C16_3 C15_3 H15A_3 109.4 . . ?
C14_3 C15_3 H15A_3 109.4 . . ?
C16_3 C15_3 H15B_3 109.4 . . ?
C14_3 C15_3 H15B_3 109.4 . . ?
H15A_3 C15_3 H15B_3 108.0 . . ?
C15_3 C16_3 H16A_3 109.5 . . ?
C15_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C15_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?

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
F1_1 B1_1 N1_1 N2_1 112.9(12) . . . . ?
F2_1 B1_1 N1_1 N2_1 -139.5(12) . . . . ?
C7_1 B1_1 N1_1 N2_1 -7.9(14) . . . . ?
F1_1 B1_1 N1_1 C1_2 -66.8(11) . . . . ?
F2_1 B1_1 N1_1 C1_2 40.8(13) . . . . ?
C7_1 B1_1 N1_1 C1_2 172.4(9) . . . . ?
C1_2 N1_1 N2_1 C1_1 -175.6(11) . . . . ?
B1_1 N1_1 N2_1 C1_1 4.7(17) . . . . ?
N1_1 N2_1 C1_1 C2_1 -1.0(19) . . . . ?
N2_1 C1_1 C2_1 C7_1 1.4(17) . . . . ?
N2_1 C1_1 C2_1 C3_1 -178.4(12) . . . . ?
C7_1 C2_1 C3_1 C4_1 2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.7(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.8(17) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.4(17) . . . . ?
C1_1 C2_1 C7_1 C6_1 177.9(10) . . . . ?
C3_1 C2_1 C7_1 B1_1 174.1(11) . . . . ?
C1_1 C2_1 C7_1 B1_1 -5.6(14) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.9(16) . . . . ?
C5_1 C6_1 C7_1 B1_1 -174.6(11) . . . . ?
F1_1 B1_1 C7_1 C2_1 -105.1(11) . . . . ?
F2_1 B1_1 C7_1 C2_1 133.6(11) . . . . ?
N1_1 B1_1 C7_1 C2_1 8.2(13) . . . . ?
F1_1 B1_1 C7_1 C6_1 71.3(14) . . . . ?
F2_1 B1_1 C7_1 C6_1 -50.0(14) . . . . ?
N1_1 B1_1 C7_1 C6_1 -175.4(10) . . . . ?
F1_11 B1_11 N1_11 C1_21 42.6(13) . . . . ?
F2_11 B1_11 N1_11 C1_21 -70.6(11) . . . . ?
C7_11 B1_11 N1_11 C1_21 174.2(7) . . . . ?
F1_11 B1_11 N1_11 N2_11 -136.4(12) . . . . ?
F2_11 B1_11 N1_11 N2_11 110.5(11) . . . . ?
C7_11 B1_11 N1_11 N2_11 -4.8(13) . . . . ?
C1_21 N1_11 N2_11 C1_11 -177.7(11) . . . . ?
B1_11 N1_11 N2_11 C1_11 1.3(17) . . . . ?
N1_11 N2_11 C1_11 C2_11 3(2) . . . . ?
N2_11 C1_11 C2_11 C3_11 179.1(13) . . . . ?
N2_11 C1_11 C2_11 C7_11 -2.7(18) . . . . ?
C1_11 C2_11 C3_11 C4_11 -179.0(12) . . . . ?
C7_11 C2_11 C3_11 C4_11 2.8(18) . . . . ?
C2_11 C3_11 C4_11 C5_11 -4(2) . . . . ?
C3_11 C4_11 C5_11 C6_11 4(2) . . . . ?
C4_11 C5_11 C6_11 C7_11 -2.9(18) . . . . ?
C5_11 C6_11 C7_11 C2_11 1.9(15) . . . . ?
C5_11 C6_11 C7_11 B1_11 -176.6(10) . . . . ?
C3_11 C2_11 C7_11 C6_11 -1.9(15) . . . . ?
C1_11 C2_11 C7_11 C6_11 179.8(9) . . . . ?
C3_11 C2_11 C7_11 B1_11 176.6(9) . . . . ?
C1_11 C2_11 C7_11 B1_11 -1.7(13) . . . . ?
F1_11 B1_11 C7_11 C6_11 -47.1(13) . . . . ?
F2_11 B1_11 C7_11 C6_11 72.2(12) . . . . ?
N1_11 B1_11 C7_11 C6_11 -176.9(9) . . . . ?
F1_11 B1_11 C7_11 C2_11 134.5(10) . . . . ?
F2_11 B1_11 C7_11 C2_11 -106.2(9) . . . . ?
N1_11 B1_11 C7_11 C2_11 4.7(11) . . . . ?
N2_1 N1_1 C1_2 C2_2 -160.8(9) . . . . ?
B1_1 N1_1 C1_2 C2_2 18.9(11) . . . . ?
N2_1 N1_1 C1_2 C6_2 16.4(13) . . . . ?
B1_1 N1_1 C1_2 C6_2 -163.9(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
N1_1 C1_2 C2_2 C3_2 177.3(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
N1_1 C1_2 C6_2 C5_2 -177.2(11) . . . . ?
N2_11 N1_11 C1_21 C2_21 18.2(11) . . . . ?
B1_11 N1_11 C1_21 C2_21 -160.9(7) . . . . ?
N2_11 N1_11 C1_21 C6_21 -160.3(8) . . . . ?
B1_11 N1_11 C1_21 C6_21 20.6(11) . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
N1_11 C1_21 C2_21 C3_21 -178.6(9) . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
N1_11 C1_21 C6_21 C5_21 178.5(9) . . . . ?
F1_12 B1_12 N1_12 N2_12 109.7 . . . . ?
F2_12 B1_12 N1_12 N2_12 -139.9 . . . . ?
C7_12 B1_12 N1_12 N2_12 -15.0 . . . . ?
F1_12 B1_12 N1_12 C1_22 -59(2) . . . . ?
F2_12 B1_12 N1_12 C1_22 52(2) . . . . ?
C7_12 B1_12 N1_12 C1_22 177(2) . . . . ?
C1_22 N1_12 N2_12 C1_12 180(3) . . . . ?
B1_12 N1_12 N2_12 C1_12 15.2 . . . . ?
N1_12 N2_12 C1_12 C2_12 -8.8 . . . . ?
N2_12 C1_12 C2_12 C7_12 3.8 . . . . ?
N2_12 C1_12 C2_12 C3_12 -174.1 . . . . ?
C7_12 C2_12 C3_12 C4_12 2.1 . . . . ?
C1_12 C2_12 C3_12 C4_12 179.9 . . . . ?
C2_12 C3_12 C4_12 C5_12 1.1 . . . . ?
C3_12 C4_12 C5_12 C6_12 -3.0 . . . . ?
C4_12 C5_12 C6_12 C7_12 1.7 . . . . ?
C3_12 C2_12 C7_12 C6_12 -3.2 . . . . ?
C1_12 C2_12 C7_12 C6_12 178.9 . . . . ?
C3_12 C2_12 C7_12 B1_12 174.1 . . . . ?
C1_12 C2_12 C7_12 B1_12 -3.8 . . . . ?
C5_12 C6_12 C7_12 C2_12 1.2 . . . . ?
C5_12 C6_12 C7_12 B1_12 -176.0 . . . . ?
F1_12 B1_12 C7_12 C2_12 -112.5 . . . . ?
N1_12 B1_12 C7_12 C2_12 8.8 . . . . ?
F2_12 B1_12 C7_12 C2_12 128.8 . . . . ?
F1_12 B1_12 C7_12 C6_12 64.6 . . . . ?
N1_12 B1_12 C7_12 C6_12 -174.1 . . . . ?
F2_12 B1_12 C7_12 C6_12 -54.1 . . . . ?
N2_12 N1_12 C1_22 C2_22 -144(3) . . . . ?
B1_12 N1_12 C1_22 C2_22 23(5) . . . . ?
N2_12 N1_12 C1_22 C6_22 23(3) . . . . ?
B1_12 N1_12 C1_22 C6_22 -169.9(12) . . . . ?
C6_22 C1_22 C2_22 C3_22 0.0 . . . . ?
N1_12 C1_22 C2_22 C3_22 165(5) . . . . ?
C1_22 C2_22 C3_22 C4_22 0.0 . . . . ?
C2_22 C3_22 C4_22 C5_22 0.0 . . . . ?
C3_22 C4_22 C5_22 C6_22 0.0 . . . . ?
C4_22 C5_22 C6_22 C1_22 0.0 . . . . ?
C2_22 C1_22 C6_22 C5_22 0.0 . . . . ?
N1_12 C1_22 C6_22 C5_22 -171(3) . . . . ?
C13_3 N1_3 C1_3 C2_3 59.8(3) . . . . ?
C9_3 N1_3 C1_3 C2_3 -59.5(3) . . . . ?
C5_3 N1_3 C1_3 C2_3 -179.8(3) . . . . ?
N1_3 C1_3 C2_3 C3_3 -177.2(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.2(3) . . . . ?
C13_3 N1_3 C5_3 C6_3 -57.2(3) . . . . ?
C1_3 N1_3 C5_3 C6_3 -177.6(3) . . . . ?
C9_3 N1_3 C5_3 C6_3 61.9(3) . . . . ?
N1_3 C5_3 C6_3 C7_3 -172.7(3) . . . . ?
C5_3 C6_3 C7_3 C8_3 178.7(3) . . . . ?
C13_3 N1_3 C9_3 C10_3 178.4(2) . . . . ?
C1_3 N1_3 C9_3 C10_3 -61.0(3) . . . . ?
C5_3 N1_3 C9_3 C10_3 58.2(3) . . . . ?
N1_3 C9_3 C10_3 C11_3 173.6(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 179.3(3) . . . . ?
C1_3 N1_3 C13_3 C14_3 58.7(3) . . . . ?
C9_3 N1_3 C13_3 C14_3 179.3(2) . . . . ?
C5_3 N1_3 C13_3 C14_3 -60.5(3) . . . . ?
N1_3 C13_3 C14_3 C15_3 175.2(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 -178.7(3) . . . . ?


####################################################################### 
# 
# 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_5Thio[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453538'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-12
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C29 H36 B Li N2 O2 S2'
_chemical_formula_sum            'C29 H36 B Li N2 O2 S2'
_chemical_formula_weight         526.47
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'
Li Li 0.0008 0.0003 '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'
S S 0.3331 0.5567 '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                   16.02590(10)
_cell_length_b                   17.59330(10)
_cell_length_c                   10.05670(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2835.47(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    82751
_cell_measurement_theta_min      3.6480
_cell_measurement_theta_max      74.4560

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.725
_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
-10 1 -2 0.0536
5 -1 -6 0.0865
10 -1 -1 0.0501
6 0 6 0.0776
-3 1 6 0.0949
-8 1 4 0.0843
-10 1 0 0.0505
-5 -10 0 0.0346
5 10 0 0.0308
-5 10 0 0.0430
10 0 0 0.0479
-3 1 -6 0.1068

_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.878
_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     29.00  59.00   0.50    0.26    --   73.63-125.00-150.00   60
  2  ω     22.00  48.00   0.50    0.26    --   60.16-125.00 -60.00   52
  3  ω     21.00  49.00   0.50    0.26    --   60.16-125.00 -30.00   56
  4  ω     19.00  48.00   0.50    0.26    --   60.16-125.00   0.00   58
  5  ω     35.00  78.00   0.50    0.26    --   80.28-122.00  93.00   86
  6  ω     29.00  96.00   0.50    0.26    --   73.63-122.00  93.00  134
  7  ω     17.00  83.00   0.50    0.26    --   60.16-122.00  93.00  132
  8  ω     31.00  57.00   0.50    0.26    --   73.63-125.00 120.00   52
  9  ω     61.00  92.00   0.50    0.26    --   83.50-100.00  90.46   62
 10  ω     48.00  93.00   0.50    0.26    --   83.50-101.00  47.46   90
 11  ω     45.00  97.00   0.50    0.26    --   83.50-114.00 -85.01  104
 12  ω     91.00 128.00   0.50    0.26    --   80.28  15.00   0.00   74
 13  ω     70.00 127.00   0.50    0.26    --   80.28  15.00  60.00  114
 14  ω     95.00 127.00   0.50    0.26    --   80.28  15.00 150.00   64
 15  ω     67.00 126.00   0.50    0.26    --   80.28  15.00 120.00  118
 16  ω     92.00 126.00   0.50    0.26    --   80.28  15.00 -60.00   68
 17  ω     94.00 120.00   0.50    0.26    --   80.28  15.00 -90.00   52
 18  ω     68.00 125.00   0.50    0.26    --   80.28  15.00-150.00  114
 19  ω     43.00  68.00   0.50    0.26    --   26.00  48.00 161.56   50
 20  ω     19.00  44.00   0.50    0.26    --    6.00  63.00 160.57   50
 21  ω     19.00  44.00   0.50    0.26    --    6.00  63.00 103.74   50
 22  ω     28.00  53.00   0.50    0.26    --   14.00  61.00  59.98   50
 23  ω     20.00  45.00   0.50    0.26    --    6.00  62.00 -44.06   50
 24  ω     19.00  44.00   0.50    0.26    --    6.00  63.00 -72.20   50
 25  ω     19.00  44.00   0.50    0.26    --    6.00  63.00-159.67   50
 26  ω     28.00  53.00   0.50    0.26    --   14.00  60.00-147.96   50
 27  ω     24.00  49.00   0.50    0.26    --   10.00  61.00-104.98   50
 28  ω     28.00  53.00   0.50    0.26    --   14.00  61.00 -29.77   50
 29  ω     32.00  57.00   0.50    0.26    --   18.00  59.00 -10.14   50
 30  ω     28.00  53.00   0.50    0.26    --   14.00  61.00  44.81   50
 31  ω     28.00  53.00   0.50    0.26    --   14.00  61.00 132.48   50
 32  ω     32.00  57.00   0.50    0.26    --   18.00  59.00 118.18   50
 33  ω     32.00  57.00   0.50    0.26    --   18.00  58.00  15.64   50
 34  ω     32.00  57.00   0.50    0.26    --   18.00  58.00-113.02   50
 35  ω     32.00  57.00   0.50    0.26    --   18.00  59.00-135.67   50
 36  ω     32.00  57.00   0.50    0.26    --   18.00  58.00-156.86   50
 37  ω     33.00  58.00   0.50    0.26    --   18.00  57.00 -89.00   50
 38  ω     33.00  58.00   0.50    0.26    --   18.00  55.00 -53.09   50
 39  ω     42.00  67.00   0.50    0.26    --   26.00  52.00 -30.31   50
 40  ω     42.00  67.00   0.50    0.26    --   26.00  52.00  47.66   50
 41  ω     42.00  67.00   0.50    0.26    --   26.00  52.00  65.61   50
 42  ω     46.00  71.00   0.50    0.26    --   30.00  52.00  86.37   50
 43  ω     33.00  58.00   0.50    0.26    --   18.00  57.00 174.61   50
 44  ω     46.00  71.00   0.50    0.26    --   30.00  52.00 170.04   50
 45  ω     34.00  59.00   0.50    0.26    --   18.00  53.00 159.59   50
 46  ω     46.00  71.00   0.50    0.26    --   30.00  52.00 124.88   50
 47  ω     46.00  71.00   0.50    0.26    --   30.00  52.00  20.46   50
 48  ω     50.00  75.00   0.50    0.26    --   34.00  52.00  22.48   50
 49  ω     46.00  71.00   0.50    0.26    --   30.00  52.00   0.11   50
 50  ω     54.00  79.00   0.50    0.26    --   38.00  52.00  87.41   50
 51  ω     46.00  71.00   0.50    0.26    --   30.00  52.00 -19.24   50
 52  ω     58.00  83.00   0.50    0.26    --   42.00  52.00 -29.85   50
 53  ω     54.00  79.00   0.50    0.26    --   38.00  52.00 -51.39   50
 54  ω     58.00  83.00   0.50    0.26    --   42.00  52.00 -50.80   50
 55  ω     46.00  71.00   0.50    0.26    --   30.00  52.00 -68.28   50
 56  ω     58.00  83.00   0.50    0.26    --   42.00  52.00-113.79   50
 57  ω     54.00  79.00   0.50    0.26    --   38.00  52.00-119.64   50
 58  ω     46.00  71.00   0.50    0.26    --   30.00  52.00 -97.31   50
 59  ω     62.00  87.00   0.50    0.26    --   46.00  52.00 -21.59   50
 60  ω     62.00  87.00   0.50    0.26    --   46.00  52.00-108.53   50
 61  ω     58.00  83.00   0.50    0.26    --   42.00  52.00  -4.60   50
 62  ω     58.00  83.00   0.50    0.26    --   42.00  52.00  27.84   50
 63  ω     62.00  87.00   0.50    0.26    --   46.00  52.00 158.46   50
 64  ω     58.00  83.00   0.50    0.26    --   42.00  52.00 149.39   50
 65  ω     54.00  79.00   0.50    0.26    --   38.00  51.00 -65.65   50
 66  ω     54.00  79.00   0.50    0.26    --   38.00  51.00-145.20   50
 67  ω     50.00  75.00   0.50    0.26    --   34.00  51.00-170.61   50
 68  ω     54.00  79.00   0.50    0.26    --   38.00  50.00-162.87   50
 69  ω     58.00  83.00   0.50    0.26    --   42.00  51.00-130.40   50
 70  ω     62.00  87.00   0.50    0.26    --   46.00  50.00-136.86   50
 71  ω     58.00  83.00   0.50    0.26    --   42.00  50.00  97.20   50
 72  ω      6.00  31.00   0.50    0.26    --   -6.00  68.00 126.72   50
 73  ω     10.00  35.00   0.50    0.26    --   -2.00  67.00  56.24   50
 74  ω     10.00  35.00   0.50    0.26    --   -2.00  67.00  16.29   50
 75  ω      6.00  31.00   0.50    0.26    --   -6.00  67.00 -65.50   50
 76  ω    -37.00 -12.00   0.50    0.26    --  -22.00 110.00-116.71   50
 77  ω    -31.00  -6.00   0.50    0.26    --  -14.00 113.00 -68.92   50
 78  ω    -58.00 -24.00   0.50    0.26    --  -34.00 129.00  -5.90   68
 79  ω    -77.00 -28.00   0.50    0.26    --  -71.98 125.00 -60.00   98
 80  ω    -71.00 -34.00   0.50    0.26    --  -79.50 128.00 -89.55   74
 81  ω    -68.00 -35.00   0.50    0.26    --  -79.50 138.00 -38.25   66
 82  ω    -77.00 -36.00   0.50    0.26    --  -79.50 127.00  75.89   82
 83  ω    -71.00 -35.00   0.50    0.26    --  -79.50 125.00 134.13   72
 84  ω    -65.00 -30.00   0.50    0.26    --  -71.98 125.00 150.00   70
 85  ω    -42.00 -17.00   0.50    0.26    --  -61.81 125.00 120.00   50
 86  ω    -92.00 -64.00   0.50    0.26    --  -76.35 122.00 173.00   56
 87  ω    -99.00 -31.00   0.50    0.26    --  -76.35 122.00 173.00  136
 88  ω    -84.00 -17.00   0.50    0.26    --  -61.81 122.00 173.00  134
 89  ω    -85.00 -59.00   0.50    0.26    --  -71.98 122.00 173.00   52
 90  ω    -52.00 -27.00   0.50    0.26    --  -71.98 122.00 173.00   50
 91  ω    -70.00 -19.00   0.50    0.26    --  -61.81 125.00  90.00  102
 92  ω    -55.00 -18.00   0.50    0.26    --  -61.81 125.00  30.00   74
 93  ω    -91.00 -36.00   0.50    0.26    --  -79.50 116.00 124.00  110
 94  ω    -97.00 -36.00   0.50    0.26    --  -79.50 114.00  61.48  122
 95  ω    -63.00 -36.00   0.50    0.26    --  -79.50 114.00 102.53   54
 96  ω    -97.00 -36.00   0.50    0.26    --  -79.50 114.00 166.14  122
 97  ω    -97.00 -68.00   0.50    0.26    --  -79.50 114.00 102.53   58
 98  ω    -96.00 -34.00   0.50    0.26    --  -79.50 120.00 -50.35  124
 99  ω    -97.00 -36.00   0.50    0.26    --  -79.50 114.00 -64.32  122
 100  ω    -84.00 -33.00   0.50    0.26    --  -76.35 112.00 -30.00  102
 101  ω    -64.00 -33.00   0.50    0.26    --  -76.35 112.00  30.00   62
 102  ω    -99.00 -33.00   0.50    0.26    --  -78.00 121.00-109.95  132
 103  ω    -75.00 -33.00   0.50    0.26    --  -76.35 112.00-120.00   84
 104  ω    -60.00 -34.00   0.50    0.26    --  -79.50 123.00-154.53   52
 105  ω   -120.00 -95.00   0.50    0.26    --  -79.50 -65.00-165.37   50
 106  ω   -121.00 -95.00   0.50    0.26    --  -79.50 -63.00-176.71   52
 107  ω   -122.00 -96.00   0.50    0.26    --  -79.50 -64.00 -85.08   52
 108  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -63.00 -75.00   52
 109  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -64.00 -32.20   52
 110  ω   -120.00 -91.00   0.50    0.26    --  -78.00 -62.00  16.40   58
 111  ω   -123.00 -93.00   0.50    0.26    --  -79.50 -63.00  11.89   60
 112  ω   -118.00 -93.00   0.50    0.26    --  -79.50 -63.00  93.82   50
 113  ω   -121.00 -95.00   0.50    0.26    --  -79.50 -64.00 105.46   52
 114  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -62.00 153.54   52
 115  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -62.00  45.82   52
 116  ω   -120.00 -93.00   0.50    0.26    --  -79.50 -62.00  52.90   54
 117  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -62.00 -54.14   52
 118  ω   -122.00 -93.00   0.50    0.26    --  -79.50 -62.00-120.45   58
 119  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -62.00-157.76   52
 120  ω   -121.00 -93.00   0.50    0.26    --  -79.50 -62.00-144.49   56
 121  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -61.00  -9.67   52
 122  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -61.00 -62.49   52
 123  ω   -121.00 -93.00   0.50    0.26    --  -79.50 -61.00  37.85   56
 124  ω   -114.00 -88.00   0.50    0.26    --  -74.00 -61.00  43.14   52
 125  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -61.00  56.34   52
 126  ω   -120.00 -93.00   0.50    0.26    --  -79.50 -61.00  60.25   54
 127  ω   -122.00 -93.00   0.50    0.26    --  -79.50 -61.00  74.34   58
 128  ω   -116.00 -90.00   0.50    0.26    --  -74.00 -60.00 112.20   52
 129  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -61.00 106.80   52
 130  ω   -114.00 -88.00   0.50    0.26    --  -74.00 -60.00 141.06   52
 131  ω   -114.00 -88.00   0.50    0.26    --  -74.00 -61.00 165.07   52
 132  ω   -121.00 -92.00   0.50    0.26    --  -78.00 -61.00 127.59   58
 133  ω   -114.00 -88.00   0.50    0.26    --  -74.00 -60.00  21.32   52
 134  ω   -121.00 -94.00   0.50    0.26    --  -79.50 -60.00 -16.69   54
 135  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -61.00 -48.03   52
 136  ω   -112.00 -86.00   0.50    0.26    --  -70.00 -60.00-104.99   52
 137  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -60.00-143.80   52
 138  ω   -112.00 -86.00   0.50    0.26    --  -70.00 -58.00-120.21   52
 139  ω   -116.00 -89.00   0.50    0.26    --  -74.00 -59.00  69.14   54
 140  ω   -111.00 -85.00   0.50    0.26    --  -70.00 -58.00  60.50   52
 141  ω   -115.00 -85.00   0.50    0.26    --  -70.00 -58.00  -0.08   60
 142  ω   -110.00 -85.00   0.50    0.26    --  -70.00 -58.00 116.67   50
 143  ω   -114.00 -88.00   0.50    0.26    --  -74.00 -59.00 133.32   52
 144  ω   -119.00 -93.00   0.50    0.26    --  -79.50 -59.00 155.59   52
 145  ω   -122.00 -92.00   0.50    0.26    --  -78.00 -57.00  26.79   60
 146  ω   -110.00 -84.00   0.50    0.26    --  -66.00 -56.00  18.97   52
 147  ω   -118.00 -92.00   0.50    0.26    --  -78.00 -58.00 -30.45   52
 148  ω   -118.00 -89.00   0.50    0.26    --  -74.00 -56.00 -30.70   58
 149  ω   -115.00 -89.00   0.50    0.26    --  -74.00 -56.00 -53.12   52
 150  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -56.00  -5.61   52
 151  ω   -115.00 -89.00   0.50    0.26    --  -74.00 -56.00 -92.10   52
 152  ω   -117.00 -89.00   0.50    0.26    --  -74.00 -58.00-136.69   56
 153  ω   -113.00 -87.00   0.50    0.26    --  -70.00 -58.00-168.07   52
 154  ω   -121.00 -95.00   0.50    0.26    --  -79.50 -54.00-121.95   52
 155  ω   -121.00 -95.00   0.50    0.26    --  -79.50 -54.00-160.27   52
 156  ω   -115.00 -89.00   0.50    0.26    --  -74.00 -56.00 -75.90   52
 157  ω   -111.00 -85.00   0.50    0.26    --  -70.00 -54.00   5.79   52
 158  ω   -120.00 -94.00   0.50    0.26    --  -79.50 -55.00  79.26   52
 159  ω   -111.00 -85.00   0.50    0.26    --  -70.00 -54.00 117.23   52
 160  ω    -98.00 -73.00   0.50    0.26    --  -58.00 -52.00 157.97   50
 161  ω   -125.00 -98.00   0.50    0.26    --  -79.50 -54.00 159.20   54
 162  ω    -99.00 -73.00   0.50    0.26    --  -58.00 -52.00  25.07   52
 163  ω    -99.00 -73.00   0.50    0.26    --  -58.00 -52.00 -41.77   52
 164  ω    -99.00 -73.00   0.50    0.26    --  -58.00 -52.00-104.70   52
 165  ω    -99.00 -73.00   0.50    0.26    --  -58.00 -52.00-155.23   52
 166  ω    -99.00 -74.00   0.50    0.26    --  -58.00 -52.00 -84.06   50
 167  ω   -103.00 -77.00   0.50    0.26    --  -62.00 -52.00  16.17   52
 168  ω   -103.00 -77.00   0.50    0.26    --  -62.00 -52.00  79.69   52
 169  ω   -103.00 -77.00   0.50    0.26    --  -62.00 -52.00 147.04   52
 170  ω   -103.00 -77.00   0.50    0.26    --  -62.00 -52.00  71.50   52
 171  ω    -96.00 -70.00   0.50    0.26    --  -54.00 -52.00 -68.78   52
 172  ω   -104.00 -78.00   0.50    0.26    --  -62.00 -51.00 -11.32   52
 173  ω   -100.00 -74.00   0.50    0.26    --  -58.00 -51.00 -31.74   52
 174  ω   -102.00 -76.00   0.50    0.26    --  -58.00 -51.00 -21.95   52
 175  ω   -104.00 -78.00   0.50    0.26    --  -62.00 -51.00  39.29   52
 176  ω   -105.00 -79.00   0.50    0.26    --  -62.00 -51.00-120.24   52
 177  ω   -102.00 -76.00   0.50    0.26    --  -58.00 -51.00-112.76   52
 178  ω   -105.00 -79.00   0.50    0.26    --  -62.00 -51.00-175.56   52
 179  ω    -99.00 -74.00   0.50    0.26    --  -58.00 -51.00-167.94   50
 180  ω   -102.00 -76.00   0.50    0.26    --  -58.00 -51.00-136.50   52
 181  ω   -103.00 -78.00   0.50    0.26    --  -62.00 -49.00  54.91   50
 182  ω   -124.00 -81.00   0.50    0.26    --  -76.35 -15.00 150.00   86
 183  ω    -93.00 -67.00   0.50    0.26    --  -50.00 -47.00 109.37   52
 184  ω    -88.00 -62.00   0.50    0.26    --  -46.00 -48.00  73.05   52
 185  ω    -88.00 -62.00   0.50    0.26    --  -46.00 -48.00 126.63   52
 186  ω    -93.00 -67.00   0.50    0.26    --  -50.00 -47.00 117.08   52
 187  ω    -67.00 -41.00   0.50    0.26    --  -26.00 -52.00  21.97   52
 188  ω    -84.00 -58.00   0.50    0.26    --  -42.00 -50.00  -6.12   52
 189  ω    -88.00 -62.00   0.50    0.26    --  -46.00 -50.00-141.39   52
 190  ω   -116.00 -90.00   0.50    0.26    --  -79.50-137.00 -11.45   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0068208000
_diffrn_orient_matrix_UB_12      -0.0600808000
_diffrn_orient_matrix_UB_13      -0.1109130000
_diffrn_orient_matrix_UB_21      0.0074654000
_diffrn_orient_matrix_UB_22      0.0630225000
_diffrn_orient_matrix_UB_23      -0.1056574000
_diffrn_orient_matrix_UB_31      0.0956178000
_diffrn_orient_matrix_UB_32      -0.0091137000
_diffrn_orient_matrix_UB_33      0.0004019000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            123867
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.731
_diffrn_reflns_theta_max         74.895
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5666
_reflns_number_gt                5622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.998
_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 43.112a 64-bit (release 01-03-2024))
;
_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 2018/2 (Sheldrick, 2018)'"
_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          
;
 Both thiophene molecules are disordered. The atomic displacement parameters 
 of all thiophene atoms S1_3 to C4_41 were restraint with RIGU keyword in 
 ShelXL input with esd = 0.008 ('enhanced rigid bond' restraint for all bonds 
 in the connectivity list). The displacement parameters of all thiophene 
 atoms S1_3 to C4_41 were restrained to the same value with similarity 
 restraint SIMU (esd = 0.008). The Uii displacement parameters of all 
 thiophene atoms S1_3 to C4_41 were restrained with ISOR keyword with esd = 
 0.008 to approximate isotropic behavior. The distances between atoms B1_1 
 and C1_3 and B1_1 and C1_31 were restrained during refinement to the same 
 value using SADI. The distances between atoms B1_1 and C1_4 and B1_1 and 
 C1_41 were restrained during refinement to the same value using SADI.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0357P)²+0.4868P] 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 2606 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5666
_refine_ls_number_parameters     430
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.028
_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
N1_1 N 0.37139(8) 0.29151(7) 0.49460(13) 0.0159(3) Uani 1 1 d . . . . .
C1_1 C 0.35807(10) 0.22466(9) 0.69051(15) 0.0173(3) Uani 1 1 d . . . . .
H1_1 H 0.335516 0.222202 0.777764 0.021 Uiso 1 1 calc R U . . .
B1_1 B 0.44765(11) 0.24381(9) 0.43985(17) 0.0154(3) Uani 1 1 d D . . . .
Li1_1 Li 0.30250(18) 0.38475(16) 0.7119(3) 0.0234(6) Uani 1 1 d . . . . .
N2_1 N 0.34057(8) 0.28467(7) 0.62174(13) 0.0164(3) Uani 1 1 d . . . . .
C2_1 C 0.40869(10) 0.16059(9) 0.64803(15) 0.0166(3) Uani 1 1 d . . . . .
C3_1 C 0.41459(10) 0.09489(9) 0.72731(16) 0.0192(3) Uani 1 1 d . . . . .
H3_1 H 0.384186 0.091778 0.808220 0.023 Uiso 1 1 calc R U . . .
C4_1 C 0.46454(11) 0.03476(9) 0.68780(17) 0.0219(3) Uani 1 1 d . . . . .
H4_1 H 0.468708 -0.009569 0.741321 0.026 Uiso 1 1 calc R U . . .
C5_1 C 0.50866(10) 0.03998(9) 0.56861(17) 0.0217(3) Uani 1 1 d . . . . .
H5_1 H 0.543384 -0.000833 0.540976 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.50196(10) 0.10465(9) 0.49025(16) 0.0200(3) Uani 1 1 d . . . . .
H6_1 H 0.532112 0.107073 0.409031 0.024 Uiso 1 1 calc R U . . .
C7_1 C 0.45209(10) 0.16635(8) 0.52740(15) 0.0164(3) Uani 1 1 d . . . . .
C1_2 C 0.33584(10) 0.35270(8) 0.42507(16) 0.0171(3) Uani 1 1 d . . . . .
C2_2 C 0.38049(10) 0.38823(9) 0.32235(16) 0.0200(3) Uani 1 1 d . . . . .
H2_2 H 0.435849 0.372423 0.302932 0.024 Uiso 1 1 calc R U . . .
C3_2 C 0.34433(11) 0.44618(10) 0.24914(17) 0.0239(3) Uani 1 1 d . . . . .
H3_2 H 0.375042 0.468987 0.178883 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.26406(11) 0.47166(10) 0.27632(18) 0.0261(4) Uani 1 1 d . . . . .
H4_2 H 0.239769 0.511510 0.225681 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.22021(10) 0.43748(9) 0.37922(18) 0.0238(3) Uani 1 1 d . . . . .
H5_2 H 0.165578 0.454765 0.399937 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.25480(10) 0.37853(9) 0.45231(16) 0.0199(3) Uani 1 1 d . . . . .
H6_2 H 0.223341 0.355435 0.521438 0.024 Uiso 1 1 calc R U . . .
S1_3 S 0.53671(10) 0.35698(8) 0.59111(11) 0.0215(3) Uani 0.733(3) 1 d . U P A 1
C1_3 C 0.5354(6) 0.2887(6) 0.4633(12) 0.0155(13) Uani 0.733(3) 1 d D U P A 1
C2_3 C 0.6150(5) 0.2788(6) 0.4230(7) 0.0252(15) Uani 0.733(3) 1 d . U P A 1
H2_3 H 0.630224 0.242776 0.356883 0.030 Uiso 0.733(3) 1 calc R U P A 1
C3_3 C 0.6791(6) 0.3301(4) 0.4920(11) 0.0231(13) Uani 0.733(3) 1 d . U P A 1
H3_3 H 0.737028 0.333643 0.473330 0.028 Uiso 0.733(3) 1 calc R U P A 1
C4_3 C 0.6352(5) 0.3697(6) 0.5864(9) 0.0247(13) Uani 0.733(3) 1 d . U P A 1
H4_3 H 0.662354 0.403272 0.646450 0.030 Uiso 0.733(3) 1 calc R U P A 1
S1_31 S 0.6261(3) 0.2756(3) 0.3931(5) 0.0198(8) Uani 0.267(3) 1 d . U P A 2
C1_31 C 0.5313(17) 0.2950(19) 0.474(4) 0.016(3) Uani 0.267(3) 1 d D U P A 2
C2_31 C 0.5416(13) 0.3457(10) 0.5634(16) 0.024(2) Uani 0.267(3) 1 d . U P A 2
H2_31 H 0.498893 0.367478 0.616689 0.029 Uiso 0.267(3) 1 calc R U P A 2
C3_31 C 0.6492(13) 0.3685(17) 0.571(2) 0.018(2) Uani 0.267(3) 1 d . U P A 2
H3_31 H 0.679621 0.404443 0.621892 0.022 Uiso 0.267(3) 1 calc R U P A 2
C4_31 C 0.6723(16) 0.3188(13) 0.482(3) 0.020(2) Uani 0.267(3) 1 d . U P A 2
H4_31 H 0.730877 0.310898 0.476512 0.024 Uiso 0.267(3) 1 calc R U P A 2
S1_4 S 0.33187(6) 0.19513(7) 0.23356(11) 0.0272(2) Uani 0.737(3) 1 d . U P A 1
C1_4 C 0.4297(7) 0.2202(6) 0.2866(7) 0.0145(11) Uani 0.737(3) 1 d D U P A 1
C2_4 C 0.4831(3) 0.2069(4) 0.1805(6) 0.0307(13) Uani 0.737(3) 1 d . U P A 1
H2_4 H 0.541037 0.217876 0.185140 0.037 Uiso 0.737(3) 1 calc R U P A 1
C3_4 C 0.4447(9) 0.1749(6) 0.0615(16) 0.0257(14) Uani 0.737(3) 1 d . U P A 1
H3_4 H 0.474163 0.161311 -0.016854 0.031 Uiso 0.737(3) 1 calc R U P A 1
C4_4 C 0.3655(6) 0.1677(6) 0.0772(7) 0.0236(11) Uani 0.737(3) 1 d . U P A 1
H4_4 H 0.329186 0.149300 0.009905 0.028 Uiso 0.737(3) 1 calc R U P A 1
S1_41 S 0.5104(2) 0.2092(3) 0.1753(4) 0.0295(8) Uani 0.263(3) 1 d . U P A 2
C1_41 C 0.438(2) 0.222(2) 0.279(2) 0.021(3) Uani 0.263(3) 1 d D U P A 2
C2_41 C 0.3586(8) 0.2005(9) 0.2308(16) 0.032(2) Uani 0.263(3) 1 d . U P A 2
H2_41 H 0.308746 0.203872 0.281605 0.038 Uiso 0.263(3) 1 calc R U P A 2
C3_41 C 0.3610(18) 0.1728(17) 0.099(2) 0.024(2) Uani 0.263(3) 1 d . U P A 2
H3_41 H 0.316597 0.152001 0.047707 0.029 Uiso 0.263(3) 1 calc R U P A 2
C4_41 C 0.451(3) 0.1843(18) 0.057(5) 0.024(3) Uani 0.263(3) 1 d . U P A 2
H4_41 H 0.469641 0.177128 -0.031249 0.028 Uiso 0.263(3) 1 calc R U P A 2
C1_5 C 0.15000(13) 0.25062(11) 0.8944(2) 0.0329(4) Uani 1 1 d . . . . .
H1A_5 H 0.121133 0.203755 0.868780 0.049 Uiso 1 1 calc R U . . .
H1B_5 H 0.122043 0.273200 0.971548 0.049 Uiso 1 1 calc R U . . .
H1C_5 H 0.208048 0.238937 0.917272 0.049 Uiso 1 1 calc R U . . .
O1_5 O 0.19741(7) 0.37353(6) 0.80439(12) 0.0235(2) Uani 1 1 d . . . . .
C2_5 C 0.14814(11) 0.30611(9) 0.77969(18) 0.0247(3) Uani 1 1 d . . . . .
H2A_5 H 0.169430 0.280510 0.698864 0.030 Uiso 1 1 calc R U . . .
H2B_5 H 0.089634 0.321276 0.762511 0.030 Uiso 1 1 calc R U . . .
C3_5 C 0.16066(12) 0.42147(10) 0.9049(2) 0.0307(4) Uani 1 1 d . . . . .
H3A_5 H 0.171400 0.399475 0.993927 0.037 Uiso 1 1 calc R U . . .
H3B_5 H 0.099501 0.423825 0.891672 0.037 Uiso 1 1 calc R U . . .
C4_5 C 0.19614(14) 0.49942(11) 0.8984(3) 0.0433(5) Uani 1 1 d . . . . .
H4A_5 H 0.170162 0.531231 0.966847 0.065 Uiso 1 1 calc R U . . .
H4B_5 H 0.185162 0.521274 0.810489 0.065 Uiso 1 1 calc R U . . .
H4C_5 H 0.256498 0.497159 0.913544 0.065 Uiso 1 1 calc R U . . .
C1_6 C 0.42055(14) 0.36570(11) 0.93730(19) 0.0334(4) Uani 1 1 d . . . . .
H1A_6 H 0.455174 0.356672 1.016052 0.050 Uiso 1 1 calc R U . . .
H1B_6 H 0.432219 0.326640 0.870366 0.050 Uiso 1 1 calc R U . . .
H1C_6 H 0.361490 0.363547 0.962291 0.050 Uiso 1 1 calc R U . . .
O1_6 O 0.38771(7) 0.45733(6) 0.76810(12) 0.0235(2) Uani 1 1 d . . . . .
C2_6 C 0.44007(12) 0.44257(11) 0.88100(18) 0.0291(4) Uani 1 1 d . . . . .
H2A_6 H 0.430761 0.481987 0.949668 0.035 Uiso 1 1 calc R U . . .
H2B_6 H 0.499408 0.444587 0.853846 0.035 Uiso 1 1 calc R U . . .
C3_6 C 0.40562(12) 0.53152(10) 0.7148(2) 0.0292(4) Uani 1 1 d . . . . .
H3A_6 H 0.464652 0.533842 0.686065 0.035 Uiso 1 1 calc R U . . .
H3B_6 H 0.396955 0.570502 0.784417 0.035 Uiso 1 1 calc R U . . .
C4_6 C 0.34963(13) 0.54764(10) 0.5985(2) 0.0346(4) Uani 1 1 d . . . . .
H4A_6 H 0.360313 0.599158 0.565610 0.052 Uiso 1 1 calc R U . . .
H4B_6 H 0.291226 0.543451 0.626475 0.052 Uiso 1 1 calc R U . . .
H4C_6 H 0.360777 0.510834 0.527568 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
N1_1 N2_1 1.3759(18) . ?
N1_1 C1_2 1.4046(19) . ?
N1_1 B1_1 1.581(2) . ?
C1_1 N2_1 1.293(2) . ?
C1_1 C2_1 1.453(2) . ?
C1_1 H1_1 0.9500 . ?
B1_1 C1_4 1.622(7) . ?
B1_1 C7_1 1.624(2) . ?
B1_1 C1_3 1.630(8) . ?
B1_1 C1_31 1.65(2) . ?
B1_1 C1_41 1.664(19) . ?
Li1_1 O1_5 1.934(3) . ?
Li1_1 O1_6 1.953(3) . ?
Li1_1 N2_1 2.072(3) . ?
Li1_1 C6_2 2.722(3) . ?
C2_1 C7_1 1.402(2) . ?
C2_1 C3_1 1.407(2) . ?
C3_1 C4_1 1.385(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.388(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.399(2) . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.403(2) . ?
C1_2 C2_2 1.404(2) . ?
C2_2 C3_2 1.385(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.389(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.388(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
S1_3 C4_3 1.595(8) . ?
S1_3 C1_3 1.760(10) . ?
C1_3 C2_3 1.350(14) . ?
C2_3 C3_3 1.532(12) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.372(13) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4_3 0.9500 . ?
S1_31 C4_31 1.38(3) . ?
S1_31 C1_31 1.76(3) . ?
C1_31 C2_31 1.28(3) . ?
C2_31 C3_31 1.77(3) . ?
C2_31 H2_31 0.9500 . ?
C3_31 C4_31 1.31(4) . ?
C3_31 H3_31 0.9500 . ?
C4_31 H4_31 0.9500 . ?
S1_4 C1_4 1.714(10) . ?
S1_4 C4_4 1.731(6) . ?
C1_4 C2_4 1.387(10) . ?
C2_4 C3_4 1.458(17) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.284(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 H4_4 0.9500 . ?
S1_41 C1_41 1.58(3) . ?
S1_41 C4_41 1.59(4) . ?
C1_41 C2_41 1.41(3) . ?
C2_41 C3_41 1.42(3) . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.51(5) . ?
C3_41 H3_41 0.9500 . ?
C4_41 H4_41 0.9500 . ?
C1_5 C2_5 1.512(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
O1_5 C3_5 1.442(2) . ?
O1_5 C2_5 1.4464(19) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.486(3) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C2_6 1.499(3) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
O1_6 C2_6 1.436(2) . ?
O1_6 C3_6 1.440(2) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.501(3) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
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
N2_1 N1_1 C1_2 112.58(12) . . ?
N2_1 N1_1 B1_1 123.68(12) . . ?
C1_2 N1_1 B1_1 123.16(12) . . ?
N2_1 C1_1 C2_1 126.67(14) . . ?
N2_1 C1_1 H1_1 116.7 . . ?
C2_1 C1_1 H1_1 116.7 . . ?
N1_1 B1_1 C1_4 109.2(4) . . ?
N1_1 B1_1 C7_1 106.88(12) . . ?
C1_4 B1_1 C7_1 108.0(4) . . ?
N1_1 B1_1 C1_3 111.1(4) . . ?
C1_4 B1_1 C1_3 114.5(6) . . ?
C7_1 B1_1 C1_3 106.9(5) . . ?
N1_1 B1_1 C1_31 105.4(12) . . ?
C7_1 B1_1 C1_31 108.0(14) . . ?
N1_1 B1_1 C1_41 112.5(13) . . ?
C7_1 B1_1 C1_41 109.9(13) . . ?
C1_31 B1_1 C1_41 113.8(18) . . ?
O1_5 Li1_1 O1_6 122.43(15) . . ?
O1_5 Li1_1 N2_1 112.34(14) . . ?
O1_6 Li1_1 N2_1 118.44(15) . . ?
O1_5 Li1_1 C6_2 102.28(13) . . ?
O1_6 Li1_1 C6_2 120.01(13) . . ?
N2_1 Li1_1 C6_2 68.23(9) . . ?
C1_1 N2_1 N1_1 119.38(13) . . ?
C1_1 N2_1 Li1_1 121.58(13) . . ?
N1_1 N2_1 Li1_1 115.97(12) . . ?
C7_1 C2_1 C3_1 121.07(14) . . ?
C7_1 C2_1 C1_1 118.39(14) . . ?
C3_1 C2_1 C1_1 120.53(14) . . ?
C4_1 C3_1 C2_1 120.24(15) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 119.30(15) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 120.17(15) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C7_1 121.91(14) . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C7_1 C6_1 H6_1 119.0 . . ?
C6_1 C7_1 C2_1 117.29(14) . . ?
C6_1 C7_1 B1_1 122.10(13) . . ?
C2_1 C7_1 B1_1 120.53(13) . . ?
C6_2 C1_2 C2_2 118.13(14) . . ?
C6_2 C1_2 N1_1 121.77(14) . . ?
C2_2 C1_2 N1_1 120.06(14) . . ?
C3_2 C2_2 C1_2 120.39(14) . . ?
C3_2 C2_2 H2_2 119.8 . . ?
C1_2 C2_2 H2_2 119.8 . . ?
C2_2 C3_2 C4_2 121.36(15) . . ?
C2_2 C3_2 H3_2 119.3 . . ?
C4_2 C3_2 H3_2 119.3 . . ?
C5_2 C4_2 C3_2 118.40(15) . . ?
C5_2 C4_2 H4_2 120.8 . . ?
C3_2 C4_2 H4_2 120.8 . . ?
C6_2 C5_2 C4_2 121.12(15) . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C1_2 120.58(15) . . ?
C5_2 C6_2 Li1_1 126.19(13) . . ?
C1_2 C6_2 Li1_1 86.58(11) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C1_2 C6_2 H6_2 119.7 . . ?
Li1_1 C6_2 H6_2 57.6 . . ?
C4_3 S1_3 C1_3 94.9(5) . . ?
C2_3 C1_3 B1_1 135.2(9) . . ?
C2_3 C1_3 S1_3 107.2(6) . . ?
B1_1 C1_3 S1_3 116.5(6) . . ?
C1_3 C2_3 C3_3 114.9(8) . . ?
C1_3 C2_3 H2_3 122.6 . . ?
C3_3 C2_3 H2_3 122.6 . . ?
C4_3 C3_3 C2_3 105.7(8) . . ?
C4_3 C3_3 H3_3 127.2 . . ?
C2_3 C3_3 H3_3 127.2 . . ?
C3_3 C4_3 S1_3 117.1(8) . . ?
C3_3 C4_3 H4_3 121.4 . . ?
S1_3 C4_3 H4_3 121.4 . . ?
C4_31 S1_31 C1_31 93.3(14) . . ?
C2_31 C1_31 B1_1 129(2) . . ?
C2_31 C1_31 S1_31 110.5(16) . . ?
B1_1 C1_31 S1_31 119.9(19) . . ?
C1_31 C2_31 C3_31 108.3(18) . . ?
C1_31 C2_31 H2_31 125.9 . . ?
C3_31 C2_31 H2_31 125.9 . . ?
C4_31 C3_31 C2_31 95.5(19) . . ?
C4_31 C3_31 H3_31 132.3 . . ?
C2_31 C3_31 H3_31 132.3 . . ?
C3_31 C4_31 S1_31 131(2) . . ?
C3_31 C4_31 H4_31 114.5 . . ?
S1_31 C4_31 H4_31 114.5 . . ?
C1_4 S1_4 C4_4 94.0(4) . . ?
C2_4 C1_4 B1_1 131.7(8) . . ?
C2_4 C1_4 S1_4 106.3(5) . . ?
B1_1 C1_4 S1_4 121.6(6) . . ?
C1_4 C2_4 C3_4 115.9(8) . . ?
C1_4 C2_4 H2_4 122.1 . . ?
C3_4 C2_4 H2_4 122.1 . . ?
C4_4 C3_4 C2_4 110.7(11) . . ?
C4_4 C3_4 H3_4 124.6 . . ?
C2_4 C3_4 H3_4 124.6 . . ?
C3_4 C4_4 S1_4 113.1(9) . . ?
C3_4 C4_4 H4_4 123.5 . . ?
S1_4 C4_4 H4_4 123.5 . . ?
C1_41 S1_41 C4_41 95.2(18) . . ?
C2_41 C1_41 S1_41 113.0(14) . . ?
C2_41 C1_41 B1_1 119(2) . . ?
S1_41 C1_41 B1_1 127(2) . . ?
C1_41 C2_41 C3_41 113.2(18) . . ?
C1_41 C2_41 H2_41 123.4 . . ?
C3_41 C2_41 H2_41 123.4 . . ?
C2_41 C3_41 C4_41 104(2) . . ?
C2_41 C3_41 H3_41 128.1 . . ?
C4_41 C3_41 H3_41 128.1 . . ?
C3_41 C4_41 S1_41 114(3) . . ?
C3_41 C4_41 H4_41 123.0 . . ?
S1_41 C4_41 H4_41 123.0 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 O1_5 C2_5 112.15(13) . . ?
C3_5 O1_5 Li1_1 129.28(13) . . ?
C2_5 O1_5 Li1_1 118.45(12) . . ?
O1_5 C2_5 C1_5 112.82(15) . . ?
O1_5 C2_5 H2A_5 109.0 . . ?
C1_5 C2_5 H2A_5 109.0 . . ?
O1_5 C2_5 H2B_5 109.0 . . ?
C1_5 C2_5 H2B_5 109.0 . . ?
H2A_5 C2_5 H2B_5 107.8 . . ?
O1_5 C3_5 C4_5 110.62(15) . . ?
O1_5 C3_5 H3A_5 109.5 . . ?
C4_5 C3_5 H3A_5 109.5 . . ?
O1_5 C3_5 H3B_5 109.5 . . ?
C4_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 108.1 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_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 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C2_6 O1_6 C3_6 110.00(13) . . ?
C2_6 O1_6 Li1_1 121.29(13) . . ?
C3_6 O1_6 Li1_1 128.62(14) . . ?
O1_6 C2_6 C1_6 109.87(15) . . ?
O1_6 C2_6 H2A_6 109.7 . . ?
C1_6 C2_6 H2A_6 109.7 . . ?
O1_6 C2_6 H2B_6 109.7 . . ?
C1_6 C2_6 H2B_6 109.7 . . ?
H2A_6 C2_6 H2B_6 108.2 . . ?
O1_6 C3_6 C4_6 110.01(14) . . ?
O1_6 C3_6 H3A_6 109.7 . . ?
C4_6 C3_6 H3A_6 109.7 . . ?
O1_6 C3_6 H3B_6 109.7 . . ?
C4_6 C3_6 H3B_6 109.7 . . ?
H3A_6 C3_6 H3B_6 108.2 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_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
N2_1 N1_1 B1_1 C1_4 141.4(4) . . . . ?
C1_2 N1_1 B1_1 C1_4 -48.0(4) . . . . ?
N2_1 N1_1 B1_1 C7_1 24.87(18) . . . . ?
C1_2 N1_1 B1_1 C7_1 -164.53(13) . . . . ?
N2_1 N1_1 B1_1 C1_3 -91.4(5) . . . . ?
C1_2 N1_1 B1_1 C1_3 79.2(5) . . . . ?
N2_1 N1_1 B1_1 C1_31 -89.8(14) . . . . ?
C1_2 N1_1 B1_1 C1_31 80.8(14) . . . . ?
N2_1 N1_1 B1_1 C1_41 145.6(13) . . . . ?
C1_2 N1_1 B1_1 C1_41 -43.8(13) . . . . ?
C2_1 C1_1 N2_1 N1_1 0.0(2) . . . . ?
C2_1 C1_1 N2_1 Li1_1 -159.35(15) . . . . ?
C1_2 N1_1 N2_1 C1_1 169.79(14) . . . . ?
B1_1 N1_1 N2_1 C1_1 -18.7(2) . . . . ?
C1_2 N1_1 N2_1 Li1_1 -29.69(17) . . . . ?
B1_1 N1_1 N2_1 Li1_1 141.79(14) . . . . ?
N2_1 C1_1 C2_1 C7_1 8.3(2) . . . . ?
N2_1 C1_1 C2_1 C3_1 -172.45(15) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.8(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.44(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.2(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.4(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.5(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.1(2) . . . . ?
C5_1 C6_1 C7_1 B1_1 176.87(15) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.7(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 178.51(14) . . . . ?
C3_1 C2_1 C7_1 B1_1 -177.54(14) . . . . ?
C1_1 C2_1 C7_1 B1_1 1.7(2) . . . . ?
N1_1 B1_1 C7_1 C6_1 167.70(14) . . . . ?
C1_4 B1_1 C7_1 C6_1 50.3(4) . . . . ?
C1_3 B1_1 C7_1 C6_1 -73.3(4) . . . . ?
C1_31 B1_1 C7_1 C6_1 -79.4(13) . . . . ?
C1_41 B1_1 C7_1 C6_1 45.3(13) . . . . ?
N1_1 B1_1 C7_1 C2_1 -15.63(18) . . . . ?
C1_4 B1_1 C7_1 C2_1 -133.1(4) . . . . ?
C1_3 B1_1 C7_1 C2_1 103.4(4) . . . . ?
C1_31 B1_1 C7_1 C2_1 97.3(13) . . . . ?
C1_41 B1_1 C7_1 C2_1 -138.0(13) . . . . ?
N2_1 N1_1 C1_2 C6_2 -28.8(2) . . . . ?
B1_1 N1_1 C1_2 C6_2 159.64(14) . . . . ?
N2_1 N1_1 C1_2 C2_2 153.24(14) . . . . ?
B1_1 N1_1 C1_2 C2_2 -18.3(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.1(2) . . . . ?
N1_1 C1_2 C2_2 C3_2 176.90(15) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.9(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(3) . . . . ?
C4_2 C5_2 C6_2 Li1_1 111.23(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.1(2) . . . . ?
N1_1 C1_2 C6_2 C5_2 -177.90(15) . . . . ?
C2_2 C1_2 C6_2 Li1_1 -130.60(15) . . . . ?
N1_1 C1_2 C6_2 Li1_1 51.43(15) . . . . ?
N1_1 B1_1 C1_3 C2_3 -170.4(13) . . . . ?
C1_4 B1_1 C1_3 C2_3 -46.1(17) . . . . ?
C7_1 B1_1 C1_3 C2_3 73.3(15) . . . . ?
N1_1 B1_1 C1_3 S1_3 23.1(9) . . . . ?
C1_4 B1_1 C1_3 S1_3 147.4(7) . . . . ?
C7_1 B1_1 C1_3 S1_3 -93.1(8) . . . . ?
C4_3 S1_3 C1_3 C2_3 0.4(10) . . . . ?
C4_3 S1_3 C1_3 B1_1 170.5(8) . . . . ?
B1_1 C1_3 C2_3 C3_3 -170.1(11) . . . . ?
S1_3 C1_3 C2_3 C3_3 -2.8(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 4.2(13) . . . . ?
C2_3 C3_3 C4_3 S1_3 -3.9(11) . . . . ?
C1_3 S1_3 C4_3 C3_3 2.3(9) . . . . ?
N1_1 B1_1 C1_31 C2_31 24(4) . . . . ?
C7_1 B1_1 C1_31 C2_31 -90(4) . . . . ?
C1_41 B1_1 C1_31 C2_31 147(3) . . . . ?
N1_1 B1_1 C1_31 S1_31 -163(2) . . . . ?
C7_1 B1_1 C1_31 S1_31 83(2) . . . . ?
C1_41 B1_1 C1_31 S1_31 -39(3) . . . . ?
C4_31 S1_31 C1_31 C2_31 9(3) . . . . ?
C4_31 S1_31 C1_31 B1_1 -166(3) . . . . ?
B1_1 C1_31 C2_31 C3_31 170(3) . . . . ?
S1_31 C1_31 C2_31 C3_31 -4(3) . . . . ?
C1_31 C2_31 C3_31 C4_31 -3(3) . . . . ?
C2_31 C3_31 C4_31 S1_31 12(4) . . . . ?
C1_31 S1_31 C4_31 C3_31 -14(3) . . . . ?
N1_1 B1_1 C1_4 C2_4 150.7(9) . . . . ?
C7_1 B1_1 C1_4 C2_4 -93.4(10) . . . . ?
C1_3 B1_1 C1_4 C2_4 25.4(12) . . . . ?
N1_1 B1_1 C1_4 S1_4 -37.9(7) . . . . ?
C7_1 B1_1 C1_4 S1_4 78.0(7) . . . . ?
C1_3 B1_1 C1_4 S1_4 -163.2(7) . . . . ?
C4_4 S1_4 C1_4 C2_4 0.6(7) . . . . ?
C4_4 S1_4 C1_4 B1_1 -172.8(7) . . . . ?
B1_1 C1_4 C2_4 C3_4 170.6(8) . . . . ?
S1_4 C1_4 C2_4 C3_4 -1.7(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.4(12) . . . . ?
C2_4 C3_4 C4_4 S1_4 -1.9(12) . . . . ?
C1_4 S1_4 C4_4 C3_4 0.8(9) . . . . ?
C4_41 S1_41 C1_41 C2_41 6(3) . . . . ?
C4_41 S1_41 C1_41 B1_1 175(3) . . . . ?
N1_1 B1_1 C1_41 C2_41 -41(3) . . . . ?
C7_1 B1_1 C1_41 C2_41 78(3) . . . . ?
C1_31 B1_1 C1_41 C2_41 -161(2) . . . . ?
N1_1 B1_1 C1_41 S1_41 151(2) . . . . ?
C7_1 B1_1 C1_41 S1_41 -90(3) . . . . ?
C1_31 B1_1 C1_41 S1_41 31(3) . . . . ?
S1_41 C1_41 C2_41 C3_41 -1(3) . . . . ?
B1_1 C1_41 C2_41 C3_41 -171(2) . . . . ?
C1_41 C2_41 C3_41 C4_41 -4(3) . . . . ?
C2_41 C3_41 C4_41 S1_41 9(3) . . . . ?
C1_41 S1_41 C4_41 C3_41 -9(3) . . . . ?
C3_5 O1_5 C2_5 C1_5 -69.75(19) . . . . ?
Li1_1 O1_5 C2_5 C1_5 106.56(17) . . . . ?
C2_5 O1_5 C3_5 C4_5 -162.18(17) . . . . ?
Li1_1 O1_5 C3_5 C4_5 22.0(3) . . . . ?
C3_6 O1_6 C2_6 C1_6 179.31(15) . . . . ?
Li1_1 O1_6 C2_6 C1_6 2.5(2) . . . . ?
C2_6 O1_6 C3_6 C4_6 -178.81(15) . . . . ?
Li1_1 O1_6 C3_6 C4_6 -2.3(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_5Cbz[Li]
_database_code_depnum_ccdc_archive 'CCDC 2453535'
loop_
_audit_author_name
_audit_author_address
'Tim Wellnitz'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-22
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C49 H34 B N4, C12 H24 Li O6, C12 H24 O6'
_chemical_formula_sum            'C73 H82 B Li N4 O12'
_chemical_formula_weight         1225.17
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'
Li Li 0.0008 0.0003 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   19.8918(3)
_cell_length_b                   14.6116(2)
_cell_length_c                   23.1516(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.0619(18)
_cell_angle_gamma                90
_cell_volume                     6580.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32727
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      64.3930

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.123a (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       
;
 Crystals were grown at RT from saturated solution in thf. 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 0.0033
1 0 0 0.0284
-1 1 1 0.0345
0 1 1 0.0455
0 -1 0 0.0303
-1 5 4 0.0427
-1 -2 3 0.0308
-1 0 3 0.0387
1 3 -3 0.0465
1 1 -3 0.0501
1 0 -3 0.0473
1 -1 -3 0.0496

_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.980
_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     52.00  87.00   0.50    2.00    --   38.00  51.00   9.16   70
  2  ω   -102.00 -67.00   0.50    2.00    --  -54.00 -52.00  90.69   70
  3  ω   -102.00 -67.00   0.50    2.00    --  -54.00 -52.00  39.47   70
  4  ω   -104.00 -67.00   0.50    2.00    --  -54.00 -44.00-101.12   74
  5  ω   -106.00 -71.00   0.50    2.00    --  -58.00 -52.00-126.28   70
  6  ω     20.00  87.00   0.50    2.00    --   58.74-126.00-180.00  134
  7  ω     20.00  87.00   0.50    2.00    --   58.74-126.00-120.00  134
  8  ω   -110.00 -75.00   0.50    2.00    --  -62.00 -51.00 -42.50   70
  9  ω   -117.00 -83.00   0.50    2.00    --  -70.00 -56.00  76.84   68
 10  ω   -120.00 -83.00   0.50    2.00    --  -70.00 -46.00   9.17   74
 11  ω   -117.00 -85.00   0.50    2.00    --  -70.00 -58.00  33.70   64
 12  ω   -120.00 -86.00   0.50    2.00    --  -74.00 -59.00 169.80   68
 13  ω   -125.00 -85.00   0.50    2.00    --  -74.00 -36.00 -78.28   80
 14  ω   -127.00 -40.00   0.50    2.00    --  -76.36 -15.00-180.00  174
 15  ω    -97.00 -32.00   0.50    2.00    --  -78.00 114.00  64.64  130
 16  ω    -97.00 -32.00   0.50    2.00    --  -78.00 114.00 172.06  130
 17  ω    -97.00 -32.00   0.50    2.00    --  -78.00 114.00  74.00  130
 18  ω    -97.00 -32.00   0.50    2.00    --  -78.00 114.00  64.64  130
 19  ω   -124.00 -95.00   0.50    2.00    --  -79.50 -65.00 -96.74   58
 20  ω   -128.00 -93.00   0.50    2.00    --  -79.50 -52.00  10.33   70
 21  ω   -126.00 -93.00   0.50    2.00    --  -79.50-120.00 137.77   66
 22  ω   -126.00 -92.00   0.50    2.00    --  -79.50-123.00-134.57   68
 23  ω   -126.00 -92.00   0.50    2.00    --  -79.50-123.00  79.21   68
 24  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00 124.57  128
 25  ω   -126.00 -93.00   0.50    2.00    --  -79.50-120.00  16.73   66
 26  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00 -53.38  128
 27  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00 109.52  128
 28  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00 109.52  128
 29  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00  38.80  128
 30  ω   -125.00 -91.00   0.50    2.00    --  -79.50 -60.00-126.02   68
 31  ω   -126.00 -93.00   0.50    2.00    --  -79.50-121.00  -7.43   66
 32  ω    -97.00 -33.00   0.50    2.00    --  -79.50 115.00 124.57  128
 33  ω   -129.00 -93.00   0.50    2.00    --  -79.50 -48.00  58.20   72
 34  ω   -126.00 -92.00   0.50    2.00    --  -79.50 -57.00 -42.00   68
 35  ω    -96.00 -34.00   0.50    2.00    --  -79.50 114.00-110.42  124
 36  ω   -100.00 -33.00   0.50    2.00    --  -79.50 123.00   0.30  134
 37  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00-180.00  100
 38  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00 150.00  100
 39  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00  90.00  100
 40  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00 -30.00  100
 41  ω     46.00 133.00   0.50    2.00    --   82.26  15.00-180.00  174
 42  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00  60.00  100
 43  ω     40.00  90.00   0.50    2.00    --   82.26 -95.00-150.00  100
 44  ω     46.00 133.00   0.50    2.00    --   82.26  15.00 -30.00  174
 45  ω     46.00 133.00   0.50    2.00    --   82.26  15.00 -90.00  174
 46  ω     46.00 133.00   0.50    2.00    --   82.26  15.00 -90.00  174
 47  ω     43.00  92.00   0.50    2.00    --   85.25 -96.00-119.79   98
 48  ω     42.00  93.00   0.50    2.00    --   85.25 -97.00 -75.88  102
 49  ω     42.00  93.00   0.50    2.00    --   85.25 -98.00  25.43  102
 50  ω     16.00  43.00   0.50    2.00    --    6.00  65.00-130.81   54
 51  ω     25.00  54.00   0.50    2.00    --   14.00  61.00  78.60   58
 52  ω     30.00  56.00   0.50    2.00    --   18.00  60.00 -41.16   52
 53  ω     34.00  60.00   0.50    2.00    --   22.00  57.00  -2.48   52
 54  ω     34.00  60.00   0.50    2.00    --   22.00  58.00 121.02   52
 55  ω     34.00  60.00   0.50    2.00    --   22.00  58.00 -87.60   52
 56  ω    -74.00 -39.00   0.50    2.00    --  -26.00 -52.00 142.22   70
 57  ω    -86.00 -51.00   0.50    2.00    --  -38.00 -51.00 103.71   70
 58  ω   -126.00 -93.00   0.50    2.00    --  -79.50-120.00  49.87   66
 59  ω   -126.00 -93.00   0.50    2.00    --  -79.50-121.00 112.40   66
 60  ω   -126.00 -93.00   0.50    2.00    --  -79.50-120.00 169.53   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0701678000
_diffrn_orient_matrix_UB_12      0.0320483000
_diffrn_orient_matrix_UB_13      -0.0106027000
_diffrn_orient_matrix_UB_21      0.0364313000
_diffrn_orient_matrix_UB_22      -0.0515250000
_diffrn_orient_matrix_UB_23      0.0558479000
_diffrn_orient_matrix_UB_31      0.0044224000
_diffrn_orient_matrix_UB_32      -0.0861873000
_diffrn_orient_matrix_UB_33      -0.0374415000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            149472
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.600
_diffrn_reflns_theta_max         75.194
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13205
_reflns_number_gt                9555
_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 43.119a 64-bit (release 08-04-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers. Crown-ether 
 showed disoreder. Equivalent distances in this moieties were restrained 
 using SADI command. The atomic displacement parameters of disordered atoms 
 were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' 
 restraint for all bonds in the connectivity list), similarity restraint SIMU 
 and additionaly Uii displacement parameters 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)+(0.1482P)²+14.0828P] 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         13205
_refine_ls_number_parameters     1201
_refine_ls_number_restraints     7960
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.3151
_refine_ls_wR_factor_gt          0.2965
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.081
_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 0.6871(2) 0.3655(3) 0.2187(2) 0.0452(10) Uani 1 1 d . . . . .
C2_1 C 0.6519(2) 0.4094(3) 0.15427(18) 0.0441(9) Uani 1 1 d . . . . .
C3_1 C 0.5823(2) 0.4328(3) 0.14424(18) 0.0457(9) Uani 1 1 d . . . . .
C4_1 C 0.5426(2) 0.4069(3) 0.1871(2) 0.0492(10) Uani 1 1 d . . . . .
H4_1 H 0.498292 0.433614 0.183014 0.059 Uiso 1 1 calc R U . . .
N5_1 N 0.56167(18) 0.3503(2) 0.23077(16) 0.0464(8) Uani 1 1 d . . . . .
N6_1 N 0.62772(18) 0.3173(2) 0.24192(15) 0.0458(8) Uani 1 1 d . . . . .
C7_1 C 0.6867(2) 0.4261(3) 0.10983(19) 0.0521(10) Uani 1 1 d . . . . .
H7_1 H 0.733656 0.408616 0.115364 0.062 Uiso 1 1 calc R U . . .
C8_1 C 0.6556(2) 0.4675(4) 0.0575(2) 0.0561(11) Uani 1 1 d . . . . .
H8_1 H 0.681143 0.478791 0.027862 0.067 Uiso 1 1 calc R U . . .
C9_1 C 0.5861(2) 0.4929(4) 0.0482(2) 0.0561(11) Uani 1 1 d . . . . .
H9_1 H 0.564538 0.522123 0.012416 0.067 Uiso 1 1 calc R U . . .
C10_1 C 0.5496(2) 0.4754(3) 0.0910(2) 0.0530(10) Uani 1 1 d . . . . .
H10_1 H 0.502397 0.491748 0.084828 0.064 Uiso 1 1 calc R U . . .
N1_2 N 0.87856(17) 0.1239(2) 0.13030(16) 0.0475(8) Uani 1 1 d . . . . .
C2_2 C 0.8649(2) 0.1062(3) 0.0697(2) 0.0477(10) Uani 1 1 d . . . . .
C3_2 C 0.9119(2) 0.0424(4) 0.0575(2) 0.0562(11) Uani 1 1 d . . . . .
C4_2 C 0.9552(2) 0.0177(3) 0.1138(2) 0.0553(11) Uani 1 1 d . . . . .
C5_2 C 0.9337(2) 0.0709(3) 0.1578(2) 0.0540(11) Uani 1 1 d . . . . .
C6_2 C 0.9636(3) 0.0659(4) 0.2167(2) 0.0642(13) Uani 1 1 d . . . . .
H6_2 H 0.948533 0.101693 0.245793 0.077 Uiso 1 1 calc R U . . .
C7_2 C 1.0200(3) 0.0016(5) 0.2309(3) 0.0837(18) Uani 1 1 d . . . . .
H7_2 H 1.043694 -0.004535 0.270828 0.100 Uiso 1 1 calc R U . . .
C8_2 C 1.0400(3) -0.0500(4) 0.1889(3) 0.0826(18) Uani 1 1 d . . . . .
H8_2 H 1.076434 -0.092527 0.200849 0.099 Uiso 1 1 calc R U . . .
C9_2 C 1.0100(3) -0.0439(4) 0.1298(3) 0.0725(15) Uani 1 1 d . . . . .
H9_2 H 1.025785 -0.079739 0.101034 0.087 Uiso 1 1 calc R U . . .
C10_2 C 0.8142(2) 0.1438(4) 0.0249(2) 0.0545(11) Uani 1 1 d . . . . .
H10_2 H 0.782785 0.188274 0.033377 0.065 Uiso 1 1 calc R U . . .
C11_2 C 0.8115(3) 0.1135(4) -0.0322(2) 0.0635(13) Uani 1 1 d . . . . .
H11_2 H 0.777458 0.137806 -0.063363 0.076 Uiso 1 1 calc R U . . .
C12_2 C 0.8564(3) 0.0500(5) -0.0449(2) 0.0727(16) Uani 1 1 d . . . . .
H12_2 H 0.853174 0.031833 -0.084828 0.087 Uiso 1 1 calc R U . . .
C13_2 C 0.9073(3) 0.0107(4) -0.0006(2) 0.0671(14) Uani 1 1 d . . . . .
H13_2 H 0.937263 -0.035389 -0.009524 0.081 Uiso 1 1 calc R U . . .
N1_3 N 0.78425(18) 0.6868(2) 0.36781(15) 0.0448(8) Uani 1 1 d . . . . .
C2_3 C 0.7397(2) 0.7445(3) 0.38985(17) 0.0432(9) Uani 1 1 d . . . . .
C3_3 C 0.7738(2) 0.8263(3) 0.40967(19) 0.0482(10) Uani 1 1 d . . . . .
C4_3 C 0.8431(2) 0.8183(3) 0.3988(2) 0.0514(10) Uani 1 1 d . . . . .
C5_3 C 0.8476(2) 0.7318(3) 0.3732(2) 0.0496(10) Uani 1 1 d . . . . .
C6_3 C 0.9076(2) 0.7022(3) 0.3584(2) 0.0605(12) Uani 1 1 d . . . . .
H6_3 H 0.911245 0.642501 0.343063 0.073 Uiso 1 1 calc R U . . .
C7_3 C 0.9625(3) 0.7625(4) 0.3669(3) 0.0724(15) Uani 1 1 d . . . . .
H7_3 H 1.003947 0.744760 0.355782 0.087 Uiso 1 1 calc R U . . .
C8_3 C 0.9580(3) 0.8489(4) 0.3914(3) 0.0725(15) Uani 1 1 d . . . . .
H8_3 H 0.996889 0.888244 0.397461 0.087 Uiso 1 1 calc R U . . .
C9_3 C 0.8988(3) 0.8783(4) 0.4070(2) 0.0623(12) Uani 1 1 d . . . . .
H9_3 H 0.895895 0.937657 0.423019 0.075 Uiso 1 1 calc R U . . .
C10_3 C 0.6699(2) 0.7331(3) 0.39017(19) 0.0467(9) Uani 1 1 d . . . . .
H10_3 H 0.646063 0.678711 0.375724 0.056 Uiso 1 1 calc R U . . .
C11_3 C 0.6371(3) 0.8046(3) 0.4125(2) 0.0548(11) Uani 1 1 d . . . . .
H11_3 H 0.589988 0.798076 0.414099 0.066 Uiso 1 1 calc R U . . .
C12_3 C 0.6706(3) 0.8848(3) 0.4324(2) 0.0614(12) Uani 1 1 d . . . . .
H12_3 H 0.646218 0.932562 0.446850 0.074 Uiso 1 1 calc R U . . .
C13_3 C 0.7403(3) 0.8968(3) 0.4314(2) 0.0587(12) Uani 1 1 d . . . . .
H13_3 H 0.763741 0.951708 0.445395 0.070 Uiso 1 1 calc R U . . .
C1_4 C 0.7187(2) 0.4509(3) 0.26238(18) 0.0442(9) Uani 1 1 d . . . . .
C2_4 C 0.7574(2) 0.5211(3) 0.24382(19) 0.0483(10) Uani 1 1 d . . . . .
H2_4 H 0.769042 0.515776 0.206190 0.058 Uiso 1 1 calc R U . . .
C3_4 C 0.7796(2) 0.5979(3) 0.2777(2) 0.0484(10) Uani 1 1 d . . . . .
H3_4 H 0.805193 0.644252 0.263182 0.058 Uiso 1 1 calc R U . . .
C4_4 C 0.7639(2) 0.6061(3) 0.33321(18) 0.0433(9) Uani 1 1 d . . . . .
C5_4 C 0.7260(2) 0.5386(3) 0.35353(19) 0.0491(10) Uani 1 1 d . . . . .
H5_4 H 0.715363 0.543741 0.391524 0.059 Uiso 1 1 calc R U . . .
C6_4 C 0.7035(2) 0.4628(3) 0.31791(19) 0.0494(10) Uani 1 1 d . . . . .
H6_4 H 0.676754 0.417590 0.332201 0.059 Uiso 1 1 calc R U . . .
C1_5 C 0.7440(2) 0.2920(3) 0.20547(17) 0.0423(9) Uani 1 1 d . . . . .
C2_5 C 0.8139(2) 0.3116(3) 0.2137(2) 0.0499(10) Uani 1 1 d . . . . .
H2_5 H 0.831372 0.364358 0.235855 0.060 Uiso 1 1 calc R U . . .
C3_5 C 0.8593(2) 0.2566(3) 0.1905(2) 0.0526(11) Uani 1 1 d . . . . .
H3_5 H 0.906541 0.272604 0.196525 0.063 Uiso 1 1 calc R U . . .
C4_5 C 0.83534(19) 0.1785(3) 0.15877(18) 0.0429(9) Uani 1 1 d . . . . .
C5_5 C 0.7660(2) 0.1550(3) 0.15187(18) 0.0425(9) Uani 1 1 d . . . . .
H5_5 H 0.749068 0.100463 0.131580 0.051 Uiso 1 1 calc R U . . .
C6_5 C 0.7223(2) 0.2115(3) 0.17472(18) 0.0409(8) Uani 1 1 d . . . . .
H6_5 H 0.675260 0.194731 0.169234 0.049 Uiso 1 1 calc R U . . .
C1_6 C 0.6376(2) 0.2502(3) 0.28650(19) 0.0483(10) Uani 1 1 d . . . . .
C2_6 C 0.7034(3) 0.2317(3) 0.3204(2) 0.0537(11) Uani 1 1 d . . . . .
H2_6 H 0.742275 0.262282 0.311755 0.064 Uiso 1 1 calc R U . . .
C3_6 C 0.7122(3) 0.1688(4) 0.3666(2) 0.0637(13) Uani 1 1 d . . . . .
H3_6 H 0.757000 0.156892 0.389119 0.076 Uiso 1 1 calc R U . . .
C4_6 C 0.6565(4) 0.1236(4) 0.3799(2) 0.0709(15) Uani 1 1 d . . . . .
H4_6 H 0.662361 0.082691 0.412500 0.085 Uiso 1 1 calc R U . . .
C5_6 C 0.5922(3) 0.1387(3) 0.3453(2) 0.0654(13) Uani 1 1 d . . . . .
H5_6 H 0.554050 0.105745 0.353300 0.078 Uiso 1 1 calc R U . . .
C6_6 C 0.5819(3) 0.2009(3) 0.2988(2) 0.0557(11) Uani 1 1 d . . . . .
H6_6 H 0.537100 0.209940 0.275497 0.067 Uiso 1 1 calc R U . . .
Li1_7 Li 0.6977(4) -0.1355(5) 0.1543(3) 0.0520(17) Uani 1 1 d . . . . .
O1_8 O 0.7807(4) -0.0702(5) 0.2059(3) 0.0604(16) Uani 0.569(6) 1 d D U P A 1
C2_8 C 0.7661(5) -0.0385(8) 0.2599(4) 0.0643(17) Uani 0.569(6) 1 d D U P A 1
H2A_8 H 0.795113 0.015106 0.274495 0.077 Uiso 0.569(6) 1 calc R U P A 1
H2B_8 H 0.775540 -0.087291 0.290228 0.077 Uiso 0.569(6) 1 calc R U P A 1
C3_8 C 0.6910(4) -0.0123(6) 0.2481(5) 0.0615(18) Uani 0.569(6) 1 d D U P A 1
H3A_8 H 0.677377 0.001794 0.285912 0.074 Uiso 0.569(6) 1 calc R U P A 1
H3B_8 H 0.683538 0.043270 0.223123 0.074 Uiso 0.569(6) 1 calc R U P A 1
O4_8 O 0.6499(6) -0.0846(6) 0.2193(5) 0.0572(16) Uani 0.569(6) 1 d D U P A 1
C5_8 C 0.6396(6) -0.1576(5) 0.2571(4) 0.0593(17) Uani 0.569(6) 1 d D U P A 1
H5A_8 H 0.602100 -0.141795 0.277484 0.071 Uiso 0.569(6) 1 calc R U P A 1
H5B_8 H 0.682041 -0.167939 0.287373 0.071 Uiso 0.569(6) 1 calc R U P A 1
C6_8 C 0.6214(5) -0.2424(6) 0.2211(4) 0.0591(18) Uani 0.569(6) 1 d D U P A 1
H6A_8 H 0.617608 -0.294686 0.247433 0.071 Uiso 0.569(6) 1 calc R U P A 1
H6B_8 H 0.576307 -0.234197 0.193792 0.071 Uiso 0.569(6) 1 calc R U P A 1
O7_8 O 0.6724(4) -0.2610(6) 0.1884(3) 0.0564(16) Uani 0.569(6) 1 d D U P A 1
C8_8 C 0.6516(5) -0.3240(5) 0.1412(3) 0.0569(17) Uani 0.569(6) 1 d D U P A 1
H8A_8 H 0.629517 -0.377785 0.155531 0.068 Uiso 0.569(6) 1 calc R U P A 1
H8B_8 H 0.692346 -0.345602 0.126865 0.068 Uiso 0.569(6) 1 calc R U P A 1
C9_8 C 0.6019(5) -0.2793(6) 0.0915(4) 0.0581(18) Uani 0.569(6) 1 d D U P A 1
H9A_8 H 0.608496 -0.303337 0.053099 0.070 Uiso 0.569(6) 1 calc R U P A 1
H9B_8 H 0.554068 -0.292023 0.095048 0.070 Uiso 0.569(6) 1 calc R U P A 1
O10_8 O 0.6150(7) -0.1833(6) 0.0952(6) 0.0571(19) Uani 0.569(6) 1 d D U P A 1
C11_8 C 0.5945(9) -0.1434(11) 0.0381(6) 0.056(2) Uani 0.569(6) 1 d D U P A 1
H11A_8 H 0.543795 -0.138440 0.026966 0.067 Uiso 0.569(6) 1 calc R U P A 1
H11B_8 H 0.610595 -0.181151 0.008159 0.067 Uiso 0.569(6) 1 calc R U P A 1
C12_8 C 0.6268(5) -0.0501(9) 0.0418(9) 0.0546(16) Uani 0.569(6) 1 d D U P A 1
H12A_8 H 0.624795 -0.026044 0.001454 0.066 Uiso 0.569(6) 1 calc R U P A 1
H12B_8 H 0.600901 -0.007678 0.062425 0.066 Uiso 0.569(6) 1 calc R U P A 1
O13_8 O 0.6966(6) -0.0548(9) 0.0729(7) 0.0540(15) Uani 0.569(6) 1 d D U P A 1
C14_8 C 0.7425(6) -0.0922(7) 0.0400(5) 0.0615(16) Uani 0.569(6) 1 d D U P A 1
H14A_8 H 0.784575 -0.054150 0.045757 0.074 Uiso 0.569(6) 1 calc R U P A 1
H14B_8 H 0.720711 -0.091341 -0.002551 0.074 Uiso 0.569(6) 1 calc R U P A 1
C15_8 C 0.7617(4) -0.1881(5) 0.0586(3) 0.0653(16) Uani 0.569(6) 1 d D U P A 1
H15A_8 H 0.722739 -0.229260 0.042403 0.078 Uiso 0.569(6) 1 calc R U P A 1
H15B_8 H 0.801477 -0.207206 0.041983 0.078 Uiso 0.569(6) 1 calc R U P A 1
O16_8 O 0.7785(3) -0.1970(5) 0.1207(3) 0.0648(15) Uani 0.569(6) 1 d D U P A 1
C17_8 C 0.8425(3) -0.1567(7) 0.1486(3) 0.0707(17) Uani 0.569(6) 1 d D U P A 1
H17A_8 H 0.851648 -0.101783 0.126419 0.085 Uiso 0.569(6) 1 calc R U P A 1
H17B_8 H 0.880425 -0.200863 0.149439 0.085 Uiso 0.569(6) 1 calc R U P A 1
C18_8 C 0.8378(4) -0.1306(7) 0.2108(3) 0.0691(17) Uani 0.569(6) 1 d D U P A 1
H18A_8 H 0.830778 -0.185742 0.233707 0.083 Uiso 0.569(6) 1 calc R U P A 1
H18B_8 H 0.880561 -0.099822 0.231092 0.083 Uiso 0.569(6) 1 calc R U P A 1
O1_18 O 0.7713(5) -0.0847(7) 0.2220(5) 0.0624(19) Uani 0.431(6) 1 d D U P A 2
C2_18 C 0.7563(6) -0.0180(9) 0.2623(6) 0.0598(19) Uani 0.431(6) 1 d D U P A 2
H2A_18 H 0.786471 0.036077 0.262979 0.072 Uiso 0.431(6) 1 calc R U P A 2
H2B_18 H 0.763910 -0.043821 0.302716 0.072 Uiso 0.431(6) 1 calc R U P A 2
C3_18 C 0.6820(6) 0.0090(7) 0.2416(7) 0.061(2) Uani 0.431(6) 1 d D U P A 2
H3A_18 H 0.663776 0.033763 0.275085 0.073 Uiso 0.431(6) 1 calc R U P A 2
H3B_18 H 0.677986 0.057185 0.210969 0.073 Uiso 0.431(6) 1 calc R U P A 2
O4_18 O 0.6437(8) -0.0689(8) 0.2181(6) 0.0600(19) Uani 0.431(6) 1 d D U P A 2
C5_18 C 0.6325(9) -0.1317(7) 0.2620(6) 0.064(2) Uani 0.431(6) 1 d D U P A 2
H5A_18 H 0.596480 -0.108191 0.281835 0.076 Uiso 0.431(6) 1 calc R U P A 2
H5B_18 H 0.675378 -0.140068 0.292194 0.076 Uiso 0.431(6) 1 calc R U P A 2
C6_18 C 0.6104(7) -0.2211(8) 0.2322(6) 0.063(2) Uani 0.431(6) 1 d D U P A 2
H6A_18 H 0.604748 -0.267445 0.262024 0.075 Uiso 0.431(6) 1 calc R U P A 2
H6B_18 H 0.565653 -0.213500 0.204351 0.075 Uiso 0.431(6) 1 calc R U P A 2
O7_18 O 0.6610(6) -0.2509(8) 0.2011(5) 0.0585(19) Uani 0.431(6) 1 d D U P A 2
C8_18 C 0.6348(7) -0.3158(7) 0.1561(4) 0.064(2) Uani 0.431(6) 1 d D U P A 2
H8A_18 H 0.609099 -0.363979 0.172426 0.077 Uiso 0.431(6) 1 calc R U P A 2
H8B_18 H 0.673503 -0.345379 0.142434 0.077 Uiso 0.431(6) 1 calc R U P A 2
C9_18 C 0.5884(6) -0.2701(9) 0.1051(5) 0.062(2) Uani 0.431(6) 1 d D U P A 2
H9A_18 H 0.577217 -0.313003 0.071305 0.074 Uiso 0.431(6) 1 calc R U P A 2
H9B_18 H 0.544912 -0.251943 0.116347 0.074 Uiso 0.431(6) 1 calc R U P A 2
O10_18 O 0.6223(9) -0.1913(8) 0.0886(7) 0.054(2) Uani 0.431(6) 1 d D U P A 2
C11_18 C 0.6030(12) -0.1427(14) 0.0344(8) 0.056(2) Uani 0.431(6) 1 d D U P A 2
H11A_18 H 0.552400 -0.136434 0.023524 0.067 Uiso 0.431(6) 1 calc R U P A 2
H11B_18 H 0.618564 -0.176384 0.002477 0.067 Uiso 0.431(6) 1 calc R U P A 2
C12_18 C 0.6359(6) -0.0501(12) 0.0422(13) 0.0564(19) Uani 0.431(6) 1 d D U P A
2
H12A_18 H 0.637017 -0.023891 0.002945 0.068 Uiso 0.431(6) 1 calc R U P A 2
H12B_18 H 0.608099 -0.008929 0.061855 0.068 Uiso 0.431(6) 1 calc R U P A 2
O13_18 O 0.7038(7) -0.0552(12) 0.0765(9) 0.0533(17) Uani 0.431(6) 1 d D U P A 2
C14_18 C 0.7515(7) -0.1021(11) 0.0492(5) 0.0608(18) Uani 0.431(6) 1 d D U P A 2
H14A_18 H 0.763659 -0.063616 0.017725 0.073 Uiso 0.431(6) 1 calc R U P A 2
H14B_18 H 0.730922 -0.159715 0.031146 0.073 Uiso 0.431(6) 1 calc R U P A 2
C15_18 C 0.8149(5) -0.1229(8) 0.0954(4) 0.0651(17) Uani 0.431(6) 1 d D U P A 2
H15A_18 H 0.850532 -0.150761 0.076789 0.078 Uiso 0.431(6) 1 calc R U P A 2
H15B_18 H 0.833807 -0.065797 0.115506 0.078 Uiso 0.431(6) 1 calc R U P A 2
O16_18 O 0.7961(5) -0.1850(7) 0.1371(3) 0.0671(17) Uani 0.431(6) 1 d D U P A 2
C17_18 C 0.8472(5) -0.1897(7) 0.1901(4) 0.0657(19) Uani 0.431(6) 1 d D U P A 2
H17A_18 H 0.893358 -0.189449 0.180418 0.079 Uiso 0.431(6) 1 calc R U P A 2
H17B_18 H 0.841954 -0.247653 0.210890 0.079 Uiso 0.431(6) 1 calc R U P A 2
C18_18 C 0.8410(5) -0.1103(9) 0.2297(5) 0.064(2) Uani 0.431(6) 1 d D U P A 2
H18A_18 H 0.859106 -0.127677 0.271363 0.076 Uiso 0.431(6) 1 calc R U P A 2
H18B_18 H 0.868338 -0.058112 0.219974 0.076 Uiso 0.431(6) 1 calc R U P A 2
O1_9 O 0.584(2) 0.150(2) 0.0569(15) 0.061(4) Uiso 0.078(3) 1 d D U P B -1
C2_9 C 0.5367(19) 0.1918(18) 0.0868(18) 0.056(4) Uiso 0.078(3) 1 d D U P B -1
H2A_9 H 0.495350 0.211788 0.057817 0.067 Uiso 0.078(3) 1 calc R U P B -1
H2B_9 H 0.557777 0.246333 0.108726 0.067 Uiso 0.078(3) 1 calc R U P B -1
C3_9 C 0.517(2) 0.124(2) 0.1290(13) 0.050(4) Uiso 0.078(3) 1 d D U P B -1
H3A_9 H 0.557906 0.091237 0.150399 0.060 Uiso 0.078(3) 1 calc R U P B -1
H3B_9 H 0.495493 0.156345 0.158292 0.060 Uiso 0.078(3) 1 calc R U P B -1
O4_9 O 0.4690(17) 0.060(2) 0.0969(12) 0.046(4) Uiso 0.078(3) 1 d D U P B -1
C5_9 C 0.4586(19) -0.0189(19) 0.1293(11) 0.043(4) Uiso 0.078(3) 1 d D U P B -1
H5A_9 H 0.446057 -0.000762 0.166871 0.052 Uiso 0.078(3) 1 calc R U P B -1
H5B_9 H 0.501688 -0.054915 0.138834 0.052 Uiso 0.078(3) 1 calc R U P B -1
C6_9 C 0.4024(15) -0.076(2) 0.0936(14) 0.040(4) Uiso 0.078(3) 1 d D U P B -1
H6A_9 H 0.386085 -0.121242 0.119550 0.049 Uiso 0.078(3) 1 calc R U P B -1
H6B_9 H 0.363132 -0.036699 0.075654 0.049 Uiso 0.078(3) 1 calc R U P B -1
O7_9 O 0.4275(12) -0.123(2) 0.0486(13) 0.036(3) Uiso 0.078(3) 1 d D U P B -1
C8_9 C 0.3788(14) -0.180(2) 0.0121(12) 0.034(4) Uiso 0.078(3) 1 d D U P B -1
H8A_9 H 0.338258 -0.143074 -0.006776 0.041 Uiso 0.078(3) 1 calc R U P B -1
H8B_9 H 0.363139 -0.227871 0.036386 0.041 Uiso 0.078(3) 1 calc R U P B -1
C9_9 C 0.4105(19) -0.2231(16) -0.0344(13) 0.032(4) Uiso 0.078(3) 1 d D U P B -1
H9A_9 H 0.447767 -0.265072 -0.015723 0.039 Uiso 0.078(3) 1 calc R U P B -1
H9B_9 H 0.375366 -0.259297 -0.061644 0.039 Uiso 0.078(3) 1 calc R U P B -1
O10_9 O 0.437(2) -0.155(2) -0.0666(16) 0.037(4) Uiso 0.078(3) 1 d D U P B -1
C11_9 C 0.4749(19) -0.1839(16) -0.1091(19) 0.037(4) Uiso 0.078(3) 1 d D U P B
-1
H11A_9 H 0.447909 -0.230060 -0.135535 0.044 Uiso 0.078(3) 1 calc R U P B -1
H11B_9 H 0.518640 -0.212484 -0.088967 0.044 Uiso 0.078(3) 1 calc R U P B -1
C12_9 C 0.4894(16) -0.103(2) -0.1446(11) 0.040(4) Uiso 0.078(3) 1 d D U P B -1
H12A_9 H 0.496006 -0.123980 -0.183706 0.049 Uiso 0.078(3) 1 calc R U P B -1
H12B_9 H 0.449931 -0.060472 -0.150790 0.049 Uiso 0.078(3) 1 calc R U P B -1
O13_9 O 0.5496(14) -0.058(2) -0.1141(16) 0.050(4) Uiso 0.078(3) 1 d D U P B -1
C14_9 C 0.540(2) -0.009(2) -0.0634(12) 0.055(5) Uiso 0.078(3) 1 d D U P B -1
H14A_9 H 0.583662 -0.009647 -0.033045 0.067 Uiso 0.078(3) 1 calc R U P B -1
H14B_9 H 0.503936 -0.037698 -0.046577 0.067 Uiso 0.078(3) 1 calc R U P B -1
C15_9 C 0.5211(16) 0.088(2) -0.080(2) 0.059(4) Uiso 0.078(3) 1 d D U P B -1
H15A_9 H 0.488275 0.089447 -0.119018 0.071 Uiso 0.078(3) 1 calc R U P B -1
H15B_9 H 0.498360 0.116339 -0.050572 0.071 Uiso 0.078(3) 1 calc R U P B -1
O16_9 O 0.581(2) 0.139(2) -0.0842(12) 0.063(4) Uiso 0.078(3) 1 d D U P B -1
C17_9 C 0.6299(16) 0.146(3) -0.0303(13) 0.064(4) Uiso 0.078(3) 1 d D U P B -1
H17A_9 H 0.673195 0.171779 -0.037684 0.077 Uiso 0.078(3) 1 calc R U P B -1
H17B_9 H 0.639938 0.083839 -0.012990 0.077 Uiso 0.078(3) 1 calc R U P B -1
C18_9 C 0.602(3) 0.205(2) 0.0119(16) 0.064(4) Uiso 0.078(3) 1 d D U P B -1
H18A_9 H 0.637209 0.251019 0.029674 0.076 Uiso 0.078(3) 1 calc R U P B -1
H18B_9 H 0.561053 0.238828 -0.009485 0.076 Uiso 0.078(3) 1 calc R U P B -1
O1_19 O 0.5594(10) 0.1428(9) 0.0844(8) 0.055(4) Uiso 0.422(3) 1 d D U P B -2
C2_19 C 0.5215(11) 0.1528(8) 0.1295(8) 0.050(4) Uiso 0.422(3) 1 d D U P B -2
H2A_19 H 0.476594 0.181873 0.113110 0.060 Uiso 0.422(3) 1 calc R U P B -2
H2B_19 H 0.546954 0.192685 0.161209 0.060 Uiso 0.422(3) 1 calc R U P B -2
C3_19 C 0.5102(8) 0.0609(8) 0.1545(6) 0.047(3) Uiso 0.422(3) 1 d D U P B -2
H3A_19 H 0.553670 0.025688 0.162139 0.056 Uiso 0.422(3) 1 calc R U P B -2
H3B_19 H 0.495110 0.068409 0.192314 0.056 Uiso 0.422(3) 1 calc R U P B -2
O4_19 O 0.4589(6) 0.0127(7) 0.1133(5) 0.043(3) Uiso 0.422(3) 1 d D U P B -2
C5_19 C 0.4579(6) -0.0815(7) 0.1285(4) 0.038(3) Uiso 0.422(3) 1 d D U P B -2
H5A_19 H 0.447887 -0.088142 0.168382 0.046 Uiso 0.422(3) 1 calc R U P B -2
H5B_19 H 0.503284 -0.109473 0.128748 0.046 Uiso 0.422(3) 1 calc R U P B -2
C6_19 C 0.4035(6) -0.1290(9) 0.0839(5) 0.040(3) Uiso 0.422(3) 1 d D U P B -2
H6A_19 H 0.390332 -0.187241 0.100376 0.048 Uiso 0.422(3) 1 calc R U P B -2
H6B_19 H 0.362054 -0.089861 0.073614 0.048 Uiso 0.422(3) 1 calc R U P B -2
O7_19 O 0.4305(4) -0.1464(7) 0.0328(3) 0.032(2) Uiso 0.422(3) 1 d D U P B -2
C8_19 C 0.3848(5) -0.1968(8) -0.0112(4) 0.035(2) Uiso 0.422(3) 1 d D U P B -2
H8A_19 H 0.343450 -0.159731 -0.027374 0.041 Uiso 0.422(3) 1 calc R U P B -2
H8B_19 H 0.369922 -0.253385 0.006091 0.041 Uiso 0.422(3) 1 calc R U P B -2
C9_19 C 0.4220(7) -0.2204(7) -0.0594(4) 0.037(3) Uiso 0.422(3) 1 d D U P B -2
H9A_19 H 0.466175 -0.250798 -0.042379 0.045 Uiso 0.422(3) 1 calc R U P B -2
H9B_19 H 0.393885 -0.263033 -0.087876 0.045 Uiso 0.422(3) 1 calc R U P B -2
O10_19 O 0.4343(7) -0.1388(7) -0.0888(6) 0.036(3) Uiso 0.422(3) 1 d D U P B -2
C11_19 C 0.4797(9) -0.1569(7) -0.1270(8) 0.042(3) Uiso 0.422(3) 1 d D U P B -2
H11A_19 H 0.457615 -0.198989 -0.158890 0.051 Uiso 0.422(3) 1 calc R U P B -2
H11B_19 H 0.522071 -0.186424 -0.104745 0.051 Uiso 0.422(3) 1 calc R U P B -2
C12_19 C 0.4971(8) -0.0682(9) -0.1529(5) 0.049(4) Uiso 0.422(3) 1 d D U P B -2
H12A_19 H 0.523611 -0.080119 -0.183905 0.059 Uiso 0.422(3) 1 calc R U P B -2
H12B_19 H 0.454442 -0.035362 -0.171195 0.059 Uiso 0.422(3) 1 calc R U P B -2
O13_19 O 0.5369(7) -0.0138(8) -0.1070(5) 0.042(3) Uiso 0.422(3) 1 d D U P B -2
C14_19 C 0.5510(8) 0.0736(8) -0.1284(5) 0.055(3) Uiso 0.422(3) 1 d D U P B -2
H14A_19 H 0.507947 0.109516 -0.138999 0.066 Uiso 0.422(3) 1 calc R U P B -2
H14B_19 H 0.570460 0.066828 -0.164128 0.066 Uiso 0.422(3) 1 calc R U P B -2
C15_19 C 0.6013(7) 0.1224(12) -0.0810(7) 0.064(4) Uiso 0.422(3) 1 d D U P B -2
H15A_19 H 0.637529 0.079409 -0.061614 0.077 Uiso 0.422(3) 1 calc R U P B -2
H15B_19 H 0.623443 0.172999 -0.098509 0.077 Uiso 0.422(3) 1 calc R U P B -2
O16_19 O 0.5651(6) 0.1575(9) -0.0390(5) 0.060(3) Uiso 0.422(3) 1 d D U P B -2
C17_19 C 0.6077(7) 0.2073(12) 0.0073(5) 0.067(4) Uiso 0.422(3) 1 d D U P B -2
H17A_19 H 0.621703 0.265931 -0.008088 0.080 Uiso 0.422(3) 1 calc R U P B -2
H17B_19 H 0.649783 0.171633 0.023521 0.080 Uiso 0.422(3) 1 calc R U P B -2
C18_19 C 0.5688(9) 0.2254(9) 0.0550(6) 0.059(4) Uiso 0.422(3) 1 d D U P B -2
H18A_19 H 0.594438 0.269727 0.083671 0.071 Uiso 0.422(3) 1 calc R U P B -2
H18B_19 H 0.523450 0.252378 0.037480 0.071 Uiso 0.422(3) 1 calc R U P B -2
O1_10 O 0.8950(12) 1.0309(10) 0.5266(8) 0.054(2) Uani 0.440(2) 1 d D U P C -1
C2_10 C 0.8741(10) 1.1230(10) 0.5152(7) 0.056(2) Uani 0.440(2) 1 d D U P C -1
H2A_10 H 0.885933 1.159191 0.552095 0.067 Uiso 0.440(2) 1 calc R U P C -1
H2B_10 H 0.823628 1.125802 0.500667 0.067 Uiso 0.440(2) 1 calc R U P C -1
C3_10 C 0.9097(11) 1.1621(11) 0.4697(5) 0.057(2) Uani 0.440(2) 1 d D U P C -1
H3A_10 H 0.896939 1.227253 0.462731 0.068 Uiso 0.440(2) 1 calc R U P C -1
H3B_10 H 0.960160 1.158663 0.484191 0.068 Uiso 0.440(2) 1 calc R U P C -1
O4_10 O 0.8908(9) 1.1126(10) 0.4163(6) 0.056(2) Uani 0.440(2) 1 d D U P C -1
C5_10 C 0.9106(5) 1.1533(9) 0.3670(5) 0.057(2) Uani 0.440(2) 1 d D U P C -1
H5A_10 H 0.885489 1.211719 0.357619 0.068 Uiso 0.440(2) 1 calc R U P C -1
H5B_10 H 0.897252 1.112392 0.332401 0.068 Uiso 0.440(2) 1 calc R U P C -1
C6_10 C 0.9859(5) 1.1715(7) 0.3771(6) 0.056(2) Uani 0.440(2) 1 d D U P C -1
H6A_10 H 0.996112 1.206352 0.343244 0.067 Uiso 0.440(2) 1 calc R U P C -1
H6B_10 H 1.000209 1.209107 0.413090 0.067 Uiso 0.440(2) 1 calc R U P C -1
O7_10 O 1.0236(5) 1.0881(7) 0.3836(6) 0.055(2) Uani 0.440(2) 1 d D U P C -1
C8_10 C 1.0956(5) 1.1007(8) 0.4030(7) 0.060(2) Uani 0.440(2) 1 d D U P C -1
H8A_10 H 1.104858 1.140033 0.438636 0.072 Uiso 0.440(2) 1 calc R U P C -1
H8B_10 H 1.114529 1.131395 0.371774 0.072 Uiso 0.440(2) 1 calc R U P C -1
C9_10 C 1.1296(8) 1.0095(11) 0.4171(7) 0.060(2) Uani 0.440(2) 1 d D U P C -1
H9A_10 H 1.117007 0.968075 0.382706 0.072 Uiso 0.440(2) 1 calc R U P C -1
H9B_10 H 1.180231 1.016927 0.426241 0.072 Uiso 0.440(2) 1 calc R U P C -1
O10_10 O 1.1076(13) 0.9717(11) 0.4665(8) 0.059(2) Uani 0.440(2) 1 d D U P C -1
C11_10 C 1.1341(11) 0.8831(11) 0.4826(8) 0.062(2) Uani 0.440(2) 1 d D U P C -1
H11A_10 H 1.182611 0.887619 0.503947 0.075 Uiso 0.440(2) 1 calc R U P C -1
H11B_10 H 1.132522 0.845653 0.446657 0.075 Uiso 0.440(2) 1 calc R U P C -1
C12_10 C 1.0917(12) 0.8389(12) 0.5213(6) 0.066(3) Uani 0.440(2) 1 d D U P C -1
H12A_10 H 1.042308 0.845570 0.503195 0.079 Uiso 0.440(2) 1 calc R U P C -1
H12B_10 H 1.102521 0.772714 0.525176 0.079 Uiso 0.440(2) 1 calc R U P C -1
O13_10 O 1.1059(10) 0.8804(12) 0.5778(7) 0.067(2) Uani 0.440(2) 1 d D U P C -1
C14_10 C 1.0829(6) 0.8303(11) 0.6222(6) 0.070(3) Uani 0.440(2) 1 d D U P C -1
H14A_10 H 1.096046 0.863347 0.660245 0.084 Uiso 0.440(2) 1 calc R U P C -1
H14B_10 H 1.105953 0.769888 0.626918 0.084 Uiso 0.440(2) 1 calc R U P C -1
C15_10 C 1.0069(6) 0.8166(8) 0.6080(8) 0.075(3) Uani 0.440(2) 1 d D U P C -1
H15A_10 H 0.993227 0.785476 0.569312 0.090 Uiso 0.440(2) 1 calc R U P C -1
H15B_10 H 0.993316 0.777105 0.638373 0.090 Uiso 0.440(2) 1 calc R U P C -1
O16_10 O 0.9725(6) 0.9024(9) 0.6060(7) 0.069(2) Uani 0.440(2) 1 d D U P C -1
C17_10 C 0.9004(6) 0.8952(9) 0.5839(7) 0.068(3) Uani 0.440(2) 1 d D U P C -1
H17A_10 H 0.878936 0.862574 0.612917 0.081 Uiso 0.440(2) 1 calc R U P C -1
H17B_10 H 0.891359 0.859661 0.546688 0.081 Uiso 0.440(2) 1 calc R U P C -1
C18_10 C 0.8697(8) 0.9888(10) 0.5729(7) 0.062(3) Uani 0.440(2) 1 d D U P C -1
H18A_10 H 0.818979 0.984228 0.561946 0.074 Uiso 0.440(2) 1 calc R U P C -1
H18B_10 H 0.882063 1.026204 0.609219 0.074 Uiso 0.440(2) 1 calc R U P C -1
O1_20 O 0.864(3) 1.028(3) 0.5547(15) 0.059(3) Uiso 0.060(2) 1 d D U P C -2
C2_20 C 0.851(4) 1.054(3) 0.4944(14) 0.056(3) Uiso 0.060(2) 1 d D U P C -2
H2A_20 H 0.801246 1.049903 0.477256 0.067 Uiso 0.060(2) 1 calc R U P C -2
H2B_20 H 0.875596 1.012585 0.472060 0.067 Uiso 0.060(2) 1 calc R U P C -2
C3_20 C 0.875(3) 1.151(2) 0.4897(17) 0.056(3) Uiso 0.060(2) 1 d D U P C -2
H3A_20 H 0.843743 1.193665 0.503808 0.068 Uiso 0.060(2) 1 calc R U P C -2
H3B_20 H 0.921748 1.158350 0.514577 0.068 Uiso 0.060(2) 1 calc R U P C -2
O4_20 O 0.8766(17) 1.170(3) 0.4298(16) 0.058(3) Uiso 0.060(2) 1 d D U P C -2
C5_20 C 0.9396(18) 1.207(3) 0.421(2) 0.057(3) Uiso 0.060(2) 1 d D U P C -2
H5A_20 H 0.941443 1.273546 0.430921 0.068 Uiso 0.060(2) 1 calc R U P C -2
H5B_20 H 0.943129 1.200320 0.379614 0.068 Uiso 0.060(2) 1 calc R U P C -2
C6_20 C 0.9984(18) 1.159(4) 0.4607(18) 0.058(3) Uiso 0.060(2) 1 d D U P C -2
H6A_20 H 1.033466 1.204028 0.479248 0.070 Uiso 0.060(2) 1 calc R U P C -2
H6B_20 H 0.981712 1.126323 0.492456 0.070 Uiso 0.060(2) 1 calc R U P C -2
O7_20 O 1.0279(19) 1.096(3) 0.427(2) 0.058(3) Uiso 0.060(2) 1 d D U P C -2
C8_20 C 1.0966(18) 1.071(3) 0.453(3) 0.059(3) Uiso 0.060(2) 1 d D U P C -2
H8A_20 H 1.100887 1.059650 0.495358 0.071 Uiso 0.060(2) 1 calc R U P C -2
H8B_20 H 1.128133 1.121124 0.447598 0.071 Uiso 0.060(2) 1 calc R U P C -2
C9_20 C 1.116(3) 0.986(4) 0.4234(17) 0.061(3) Uiso 0.060(2) 1 d D U P C -2
H9A_20 H 1.074377 0.960066 0.396829 0.073 Uiso 0.060(2) 1 calc R U P C -2
H9B_20 H 1.149900 1.000612 0.399391 0.073 Uiso 0.060(2) 1 calc R U P C -2
O10_20 O 1.143(3) 0.920(3) 0.4673(18) 0.062(3) Uiso 0.060(2) 1 d D U P C -2
C11_20 C 1.151(2) 0.906(5) 0.5290(17) 0.064(3) Uiso 0.060(2) 1 d D U P C -2
H11A_20 H 1.159505 0.964894 0.550196 0.077 Uiso 0.060(2) 1 calc R U P C -2
H11B_20 H 1.190835 0.865245 0.543430 0.077 Uiso 0.060(2) 1 calc R U P C -2
C12_20 C 1.087(3) 0.863(3) 0.541(3) 0.067(3) Uiso 0.060(2) 1 d D U P C -2
H12A_20 H 1.055609 0.846568 0.503157 0.080 Uiso 0.060(2) 1 calc R U P C -2
H12B_20 H 1.098603 0.805924 0.564157 0.080 Uiso 0.060(2) 1 calc R U P C -2
O13_20 O 1.054(2) 0.925(3) 0.573(2) 0.069(3) Uiso 0.060(2) 1 d D U P C -2
C14_20 C 1.056(2) 0.899(5) 0.6323(16) 0.070(3) Uiso 0.060(2) 1 d D U P C -2
H14A_20 H 1.050166 0.953663 0.656043 0.084 Uiso 0.060(2) 1 calc R U P C -2
H14B_20 H 1.101606 0.871664 0.649281 0.084 Uiso 0.060(2) 1 calc R U P C -2
C15_20 C 1.000(2) 0.831(3) 0.634(3) 0.071(3) Uiso 0.060(2) 1 d D U P C -2
H15A_20 H 0.997653 0.785985 0.602039 0.085 Uiso 0.060(2) 1 calc R U P C -2
H15B_20 H 1.010620 0.797542 0.672427 0.085 Uiso 0.060(2) 1 calc R U P C -2
O16_20 O 0.9367(19) 0.878(4) 0.6284(16) 0.071(3) Uiso 0.060(2) 1 d D U P C -2
C17_20 C 0.894(3) 0.870(3) 0.571(2) 0.067(3) Uiso 0.060(2) 1 d D U P C -2
H17A_20 H 0.873910 0.808107 0.565599 0.081 Uiso 0.060(2) 1 calc R U P C -2
H17B_20 H 0.921516 0.880457 0.540723 0.081 Uiso 0.060(2) 1 calc R U P C -2
C18_20 C 0.838(2) 0.940(3) 0.564(2) 0.066(4) Uiso 0.060(2) 1 d D U P C -2
H18A_20 H 0.800115 0.923487 0.530768 0.079 Uiso 0.060(2) 1 calc R U P C -2
H18B_20 H 0.818433 0.941421 0.600659 0.079 Uiso 0.060(2) 1 calc R U P C -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 N6_1 1.563(6) . ?
B1_1 C1_5 1.637(6) . ?
B1_1 C2_1 1.640(7) . ?
B1_1 C1_4 1.645(6) . ?
C2_1 C7_1 1.377(6) . ?
C2_1 C3_1 1.399(6) . ?
C3_1 C10_1 1.413(6) . ?
C3_1 C4_1 1.442(6) . ?
C4_1 N5_1 1.299(6) . ?
C4_1 H4_1 0.9500 . ?
N5_1 N6_1 1.373(5) . ?
N6_1 C1_6 1.407(6) . ?
C7_1 C8_1 1.379(6) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.404(7) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.369(7) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
N1_2 C5_2 1.384(6) . ?
N1_2 C2_2 1.397(6) . ?
N1_2 C4_5 1.431(5) . ?
C2_2 C3_2 1.390(6) . ?
C2_2 C10_2 1.399(7) . ?
C3_2 C13_2 1.409(7) . ?
C3_2 C4_2 1.450(7) . ?
C4_2 C9_2 1.402(7) . ?
C4_2 C5_2 1.417(7) . ?
C5_2 C6_2 1.370(7) . ?
C6_2 C7_2 1.448(8) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.354(9) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.379(9) . ?
C8_2 H8_2 0.9500 . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.384(7) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.362(8) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.404(8) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
N1_3 C2_3 1.395(5) . ?
N1_3 C5_3 1.403(5) . ?
N1_3 C4_4 1.435(5) . ?
C2_3 C10_3 1.399(6) . ?
C2_3 C3_3 1.404(6) . ?
C3_3 C13_3 1.377(6) . ?
C3_3 C4_3 1.458(6) . ?
C4_3 C9_3 1.394(7) . ?
C4_3 C5_3 1.407(6) . ?
C5_3 C6_3 1.379(7) . ?
C6_3 C7_3 1.385(7) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.394(8) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.371(7) . ?
C8_3 H8_3 0.9500 . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.388(6) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.380(7) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.402(7) . ?
C12_3 H12_3 0.9500 . ?
C13_3 H13_3 0.9500 . ?
C1_4 C6_4 1.392(6) . ?
C1_4 C2_4 1.404(6) . ?
C2_4 C3_4 1.387(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.390(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.381(6) . ?
C5_4 C6_4 1.398(6) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.394(6) . ?
C1_5 C6_5 1.395(6) . ?
C2_5 C3_5 1.397(6) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.387(6) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.397(5) . ?
C5_5 C6_5 1.382(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.400(7) . ?
C1_6 C2_6 1.406(7) . ?
C2_6 C3_6 1.393(7) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.379(8) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.378(9) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(7) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
Li1_7 O10_8 2.031(15) . ?
Li1_7 O1_18 2.049(12) . ?
Li1_7 O1_8 2.060(11) . ?
Li1_7 O10_18 2.067(18) . ?
Li1_7 O4_8 2.078(15) . ?
Li1_7 O7_8 2.098(12) . ?
Li1_7 O16_8 2.127(11) . ?
Li1_7 O13_18 2.17(2) . ?
Li1_7 O16_18 2.201(13) . ?
Li1_7 O7_18 2.208(15) . ?
Li1_7 O13_8 2.219(18) . ?
Li1_7 O4_18 2.223(19) . ?
O1_8 C2_8 1.420(5) . ?
O1_8 C18_8 1.423(5) . ?
C2_8 C3_8 1.511(6) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 O4_8 1.414(5) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
O4_8 C5_8 1.422(5) . ?
C5_8 C6_8 1.496(6) . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
C6_8 O7_8 1.415(5) . ?
C6_8 H6A_8 0.9900 . ?
C6_8 H6B_8 0.9900 . ?
O7_8 C8_8 1.422(5) . ?
C8_8 C9_8 1.500(6) . ?
C8_8 H8A_8 0.9900 . ?
C8_8 H8B_8 0.9900 . ?
C9_8 O10_8 1.426(6) . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
O10_8 C11_8 1.425(5) . ?
C11_8 C12_8 1.502(6) . ?
C11_8 H11A_8 0.9900 . ?
C11_8 H11B_8 0.9900 . ?
C12_8 O13_8 1.427(5) . ?
C12_8 H12A_8 0.9900 . ?
C12_8 H12B_8 0.9900 . ?
O13_8 C14_8 1.416(5) . ?
C14_8 C15_8 1.491(6) . ?
C14_8 H14A_8 0.9900 . ?
C14_8 H14B_8 0.9900 . ?
C15_8 O16_8 1.414(5) . ?
C15_8 H15A_8 0.9900 . ?
C15_8 H15B_8 0.9900 . ?
O16_8 C17_8 1.427(5) . ?
C17_8 C18_8 1.512(6) . ?
C17_8 H17A_8 0.9900 . ?
C17_8 H17B_8 0.9900 . ?
C18_8 H18A_8 0.9900 . ?
C18_8 H18B_8 0.9900 . ?
O1_18 C18_18 1.410(6) . ?
O1_18 C2_18 1.424(6) . ?
C2_18 C3_18 1.509(6) . ?
C2_18 H2A_18 0.9900 . ?
C2_18 H2B_18 0.9900 . ?
C3_18 O4_18 1.413(6) . ?
C3_18 H3A_18 0.9900 . ?
C3_18 H3B_18 0.9900 . ?
O4_18 C5_18 1.423(6) . ?
C5_18 C6_18 1.500(6) . ?
C5_18 H5A_18 0.9900 . ?
C5_18 H5B_18 0.9900 . ?
C6_18 O7_18 1.424(6) . ?
C6_18 H6A_18 0.9900 . ?
C6_18 H6B_18 0.9900 . ?
O7_18 C8_18 1.424(5) . ?
C8_18 C9_18 1.497(6) . ?
C8_18 H8A_18 0.9900 . ?
C8_18 H8B_18 0.9900 . ?
C9_18 O10_18 1.427(6) . ?
C9_18 H9A_18 0.9900 . ?
C9_18 H9B_18 0.9900 . ?
O10_18 C11_18 1.423(6) . ?
C11_18 C12_18 1.497(6) . ?
C11_18 H11A_18 0.9900 . ?
C11_18 H11B_18 0.9900 . ?
C12_18 O13_18 1.419(6) . ?
C12_18 H12A_18 0.9900 . ?
C12_18 H12B_18 0.9900 . ?
O13_18 C14_18 1.421(6) . ?
C14_18 C15_18 1.503(6) . ?
C14_18 H14A_18 0.9900 . ?
C14_18 H14B_18 0.9900 . ?
C15_18 O16_18 1.430(6) . ?
C15_18 H15A_18 0.9900 . ?
C15_18 H15B_18 0.9900 . ?
O16_18 C17_18 1.422(5) . ?
C17_18 C18_18 1.499(6) . ?
C17_18 H17A_18 0.9900 . ?
C17_18 H17B_18 0.9900 . ?
C18_18 H18A_18 0.9900 . ?
C18_18 H18B_18 0.9900 . ?
O1_9 C18_9 1.419(6) . ?
O1_9 C2_9 1.419(6) . ?
C2_9 C3_9 1.503(6) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 O4_9 1.420(6) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
O4_9 C5_9 1.420(6) . ?
C5_9 C6_9 1.500(6) . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
C6_9 O7_9 1.418(6) . ?
C6_9 H6A_9 0.9900 . ?
C6_9 H6B_9 0.9900 . ?
O7_9 C8_9 1.418(6) . ?
C8_9 C9_9 1.498(6) . ?
C8_9 H8A_9 0.9900 . ?
C8_9 H8B_9 0.9900 . ?
C9_9 O10_9 1.417(6) . ?
C9_9 H9A_9 0.9900 . ?
C9_9 H9B_9 0.9900 . ?
O10_9 C11_9 1.420(6) . ?
C11_9 C12_9 1.498(7) . ?
C11_9 H11A_9 0.9900 . ?
C11_9 H11B_9 0.9900 . ?
C12_9 O13_9 1.420(6) . ?
C12_9 H12A_9 0.9900 . ?
C12_9 H12B_9 0.9900 . ?
O13_9 C14_9 1.419(6) . ?
C14_9 C15_9 1.499(7) . ?
C14_9 H14A_9 0.9900 . ?
C14_9 H14B_9 0.9900 . ?
C15_9 O16_9 1.418(6) . ?
C15_9 H15A_9 0.9900 . ?
C15_9 H15B_9 0.9900 . ?
O16_9 C17_9 1.418(6) . ?
C17_9 C18_9 1.501(7) . ?
C17_9 H17A_9 0.9900 . ?
C17_9 H17B_9 0.9900 . ?
C18_9 H18A_9 0.9900 . ?
C18_9 H18B_9 0.9900 . ?
O1_19 C18_19 1.417(6) . ?
O1_19 C2_19 1.418(6) . ?
C2_19 C3_19 1.497(6) . ?
C2_19 H2A_19 0.9900 . ?
C2_19 H2B_19 0.9900 . ?
C3_19 O4_19 1.426(5) . ?
C3_19 H3A_19 0.9900 . ?
C3_19 H3B_19 0.9900 . ?
O4_19 C5_19 1.422(5) . ?
C5_19 C6_19 1.500(6) . ?
C5_19 H5A_19 0.9900 . ?
C5_19 H5B_19 0.9900 . ?
C6_19 O7_19 1.422(5) . ?
C6_19 H6A_19 0.9900 . ?
C6_19 H6B_19 0.9900 . ?
O7_19 C8_19 1.421(5) . ?
C8_19 C9_19 1.504(6) . ?
C8_19 H8A_19 0.9900 . ?
C8_19 H8B_19 0.9900 . ?
C9_19 O10_19 1.419(5) . ?
C9_19 H9A_19 0.9900 . ?
C9_19 H9B_19 0.9900 . ?
O10_19 C11_19 1.416(6) . ?
C11_19 C12_19 1.499(6) . ?
C11_19 H11A_19 0.9900 . ?
C11_19 H11B_19 0.9900 . ?
C12_19 O13_19 1.426(5) . ?
C12_19 H12A_19 0.9900 . ?
C12_19 H12B_19 0.9900 . ?
O13_19 C14_19 1.419(6) . ?
C14_19 C15_19 1.500(6) . ?
C14_19 H14A_19 0.9900 . ?
C14_19 H14B_19 0.9900 . ?
C15_19 O16_19 1.421(6) . ?
C15_19 H15A_19 0.9900 . ?
C15_19 H15B_19 0.9900 . ?
O16_19 C17_19 1.420(6) . ?
C17_19 C18_19 1.499(6) . ?
C17_19 H17A_19 0.9900 . ?
C17_19 H17B_19 0.9900 . ?
C18_19 H18A_19 0.9900 . ?
C18_19 H18B_19 0.9900 . ?
O1_10 C18_10 1.416(6) . ?
O1_10 C2_10 1.417(5) . ?
C2_10 C3_10 1.501(6) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 O4_10 1.414(6) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
O4_10 C5_10 1.414(5) . ?
C5_10 C6_10 1.490(6) . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?
C6_10 O7_10 1.422(5) . ?
C6_10 H6A_10 0.9900 . ?
C6_10 H6B_10 0.9900 . ?
O7_10 C8_10 1.421(6) . ?
C8_10 C9_10 1.499(6) . ?
C8_10 H8A_10 0.9900 . ?
C8_10 H8B_10 0.9900 . ?
C9_10 O10_10 1.420(6) . ?
C9_10 H9A_10 0.9900 . ?
C9_10 H9B_10 0.9900 . ?
O10_10 C11_10 1.418(6) . ?
C11_10 C12_10 1.500(6) . ?
C11_10 H11A_10 0.9900 . ?
C11_10 H11B_10 0.9900 . ?
C12_10 O13_10 1.416(6) . ?
C12_10 H12A_10 0.9900 . ?
C12_10 H12B_10 0.9900 . ?
O13_10 C14_10 1.415(6) . ?
C14_10 C15_10 1.493(6) . ?
C14_10 H14A_10 0.9900 . ?
C14_10 H14B_10 0.9900 . ?
C15_10 O16_10 1.424(6) . ?
C15_10 H15A_10 0.9900 . ?
C15_10 H15B_10 0.9900 . ?
O16_10 C17_10 1.423(6) . ?
C17_10 C18_10 1.498(6) . ?
C17_10 H17A_10 0.9900 . ?
C17_10 H17B_10 0.9900 . ?
C18_10 H18A_10 0.9900 . ?
C18_10 H18B_10 0.9900 . ?
O1_20 C18_20 1.419(6) . ?
O1_20 C2_20 1.419(6) . ?
C2_20 C3_20 1.500(7) . ?
C2_20 H2A_20 0.9900 . ?
C2_20 H2B_20 0.9900 . ?
C3_20 O4_20 1.420(6) . ?
C3_20 H3A_20 0.9900 . ?
C3_20 H3B_20 0.9900 . ?
O4_20 C5_20 1.419(6) . ?
C5_20 C6_20 1.500(7) . ?
C5_20 H5A_20 0.9900 . ?
C5_20 H5B_20 0.9900 . ?
C6_20 O7_20 1.420(6) . ?
C6_20 H6A_20 0.9900 . ?
C6_20 H6B_20 0.9900 . ?
O7_20 C8_20 1.420(6) . ?
C8_20 C9_20 1.499(7) . ?
C8_20 H8A_20 0.9900 . ?
C8_20 H8B_20 0.9900 . ?
C9_20 O10_20 1.420(6) . ?
C9_20 H9A_20 0.9900 . ?
C9_20 H9B_20 0.9900 . ?
O10_20 C11_20 1.420(6) . ?
C11_20 C12_20 1.499(7) . ?
C11_20 H11A_20 0.9900 . ?
C11_20 H11B_20 0.9900 . ?
C12_20 O13_20 1.420(6) . ?
C12_20 H12A_20 0.9900 . ?
C12_20 H12B_20 0.9900 . ?
O13_20 C14_20 1.419(6) . ?
C14_20 C15_20 1.500(7) . ?
C14_20 H14A_20 0.9900 . ?
C14_20 H14B_20 0.9900 . ?
C15_20 O16_20 1.421(6) . ?
C15_20 H15A_20 0.9900 . ?
C15_20 H15B_20 0.9900 . ?
O16_20 C17_20 1.421(6) . ?
C17_20 C18_20 1.499(7) . ?
C17_20 H17A_20 0.9900 . ?
C17_20 H17B_20 0.9900 . ?
C18_20 H18A_20 0.9900 . ?
C18_20 H18B_20 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
N6_1 B1_1 C1_5 111.7(4) . . ?
N6_1 B1_1 C2_1 106.3(3) . . ?
C1_5 B1_1 C2_1 105.4(3) . . ?
N6_1 B1_1 C1_4 110.5(3) . . ?
C1_5 B1_1 C1_4 115.0(3) . . ?
C2_1 B1_1 C1_4 107.3(3) . . ?
C7_1 C2_1 C3_1 117.9(4) . . ?
C7_1 C2_1 B1_1 124.4(4) . . ?
C3_1 C2_1 B1_1 117.7(4) . . ?
C2_1 C3_1 C10_1 120.8(4) . . ?
C2_1 C3_1 C4_1 119.2(4) . . ?
C10_1 C3_1 C4_1 119.9(4) . . ?
N5_1 C4_1 C3_1 126.1(4) . . ?
N5_1 C4_1 H4_1 116.9 . . ?
C3_1 C4_1 H4_1 116.9 . . ?
C4_1 N5_1 N6_1 118.8(4) . . ?
N5_1 N6_1 C1_6 111.3(3) . . ?
N5_1 N6_1 B1_1 122.6(3) . . ?
C1_6 N6_1 B1_1 124.5(4) . . ?
C2_1 C7_1 C8_1 122.0(4) . . ?
C2_1 C7_1 H7_1 119.0 . . ?
C8_1 C7_1 H7_1 119.0 . . ?
C7_1 C8_1 C9_1 119.9(4) . . ?
C7_1 C8_1 H8_1 120.1 . . ?
C9_1 C8_1 H8_1 120.1 . . ?
C10_1 C9_1 C8_1 119.5(4) . . ?
C10_1 C9_1 H9_1 120.2 . . ?
C8_1 C9_1 H9_1 120.2 . . ?
C9_1 C10_1 C3_1 119.8(4) . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C3_1 C10_1 H10_1 120.1 . . ?
C5_2 N1_2 C2_2 109.1(4) . . ?
C5_2 N1_2 C4_5 126.5(4) . . ?
C2_2 N1_2 C4_5 123.8(3) . . ?
C3_2 C2_2 N1_2 109.3(4) . . ?
C3_2 C2_2 C10_2 121.7(4) . . ?
N1_2 C2_2 C10_2 129.1(4) . . ?
C2_2 C3_2 C13_2 120.1(5) . . ?
C2_2 C3_2 C4_2 106.5(4) . . ?
C13_2 C3_2 C4_2 133.2(5) . . ?
C9_2 C4_2 C5_2 119.8(5) . . ?
C9_2 C4_2 C3_2 132.8(5) . . ?
C5_2 C4_2 C3_2 107.3(4) . . ?
C6_2 C5_2 N1_2 128.7(5) . . ?
C6_2 C5_2 C4_2 123.5(5) . . ?
N1_2 C5_2 C4_2 107.8(4) . . ?
C5_2 C6_2 C7_2 114.6(5) . . ?
C5_2 C6_2 H6_2 122.7 . . ?
C7_2 C6_2 H6_2 122.7 . . ?
C8_2 C7_2 C6_2 121.9(5) . . ?
C8_2 C7_2 H7_2 119.0 . . ?
C6_2 C7_2 H7_2 119.0 . . ?
C7_2 C8_2 C9_2 123.1(6) . . ?
C7_2 C8_2 H8_2 118.5 . . ?
C9_2 C8_2 H8_2 118.5 . . ?
C8_2 C9_2 C4_2 117.1(6) . . ?
C8_2 C9_2 H9_2 121.5 . . ?
C4_2 C9_2 H9_2 121.5 . . ?
C11_2 C10_2 C2_2 117.4(5) . . ?
C11_2 C10_2 H10_2 121.3 . . ?
C2_2 C10_2 H10_2 121.3 . . ?
C12_2 C11_2 C10_2 121.9(5) . . ?
C12_2 C11_2 H11_2 119.0 . . ?
C10_2 C11_2 H11_2 119.0 . . ?
C11_2 C12_2 C13_2 121.7(5) . . ?
C11_2 C12_2 H12_2 119.2 . . ?
C13_2 C12_2 H12_2 119.2 . . ?
C12_2 C13_2 C3_2 117.2(5) . . ?
C12_2 C13_2 H13_2 121.4 . . ?
C3_2 C13_2 H13_2 121.4 . . ?
C2_3 N1_3 C5_3 108.1(3) . . ?
C2_3 N1_3 C4_4 125.0(3) . . ?
C5_3 N1_3 C4_4 125.3(4) . . ?
N1_3 C2_3 C10_3 129.5(4) . . ?
N1_3 C2_3 C3_3 109.6(4) . . ?
C10_3 C2_3 C3_3 120.7(4) . . ?
C13_3 C3_3 C2_3 121.3(4) . . ?
C13_3 C3_3 C4_3 132.1(4) . . ?
C2_3 C3_3 C4_3 106.5(4) . . ?
C9_3 C4_3 C5_3 120.2(4) . . ?
C9_3 C4_3 C3_3 132.8(4) . . ?
C5_3 C4_3 C3_3 106.9(4) . . ?
C6_3 C5_3 N1_3 129.7(4) . . ?
C6_3 C5_3 C4_3 121.4(4) . . ?
N1_3 C5_3 C4_3 108.9(4) . . ?
C5_3 C6_3 C7_3 117.6(5) . . ?
C5_3 C6_3 H6_3 121.2 . . ?
C7_3 C6_3 H6_3 121.2 . . ?
C6_3 C7_3 C8_3 121.3(5) . . ?
C6_3 C7_3 H7_3 119.4 . . ?
C8_3 C7_3 H7_3 119.4 . . ?
C9_3 C8_3 C7_3 121.5(5) . . ?
C9_3 C8_3 H8_3 119.3 . . ?
C7_3 C8_3 H8_3 119.3 . . ?
C8_3 C9_3 C4_3 118.0(5) . . ?
C8_3 C9_3 H9_3 121.0 . . ?
C4_3 C9_3 H9_3 121.0 . . ?
C11_3 C10_3 C2_3 117.2(4) . . ?
C11_3 C10_3 H10_3 121.4 . . ?
C2_3 C10_3 H10_3 121.4 . . ?
C12_3 C11_3 C10_3 122.1(4) . . ?
C12_3 C11_3 H11_3 119.0 . . ?
C10_3 C11_3 H11_3 119.0 . . ?
C11_3 C12_3 C13_3 120.8(4) . . ?
C11_3 C12_3 H12_3 119.6 . . ?
C13_3 C12_3 H12_3 119.6 . . ?
C3_3 C13_3 C12_3 117.9(4) . . ?
C3_3 C13_3 H13_3 121.1 . . ?
C12_3 C13_3 H13_3 121.1 . . ?
C6_4 C1_4 C2_4 115.5(4) . . ?
C6_4 C1_4 B1_1 122.3(4) . . ?
C2_4 C1_4 B1_1 122.0(4) . . ?
C3_4 C2_4 C1_4 123.2(4) . . ?
C3_4 C2_4 H2_4 118.4 . . ?
C1_4 C2_4 H2_4 118.4 . . ?
C2_4 C3_4 C4_4 119.1(4) . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C5_4 C4_4 C3_4 119.9(4) . . ?
C5_4 C4_4 N1_3 120.4(4) . . ?
C3_4 C4_4 N1_3 119.6(4) . . ?
C4_4 C5_4 C6_4 119.7(4) . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C1_4 C6_4 C5_4 122.7(4) . . ?
C1_4 C6_4 H6_4 118.7 . . ?
C5_4 C6_4 H6_4 118.7 . . ?
C2_5 C1_5 C6_5 115.9(4) . . ?
C2_5 C1_5 B1_1 123.3(4) . . ?
C6_5 C1_5 B1_1 119.8(3) . . ?
C1_5 C2_5 C3_5 122.3(4) . . ?
C1_5 C2_5 H2_5 118.8 . . ?
C3_5 C2_5 H2_5 118.8 . . ?
C4_5 C3_5 C2_5 120.0(4) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C3_5 C4_5 C5_5 119.0(4) . . ?
C3_5 C4_5 N1_2 122.0(4) . . ?
C5_5 C4_5 N1_2 118.9(4) . . ?
C6_5 C5_5 C4_5 119.6(4) . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 123.1(4) . . ?
C5_5 C6_5 H6_5 118.4 . . ?
C1_5 C6_5 H6_5 118.4 . . ?
C6_6 C1_6 C2_6 118.1(4) . . ?
C6_6 C1_6 N6_1 120.9(4) . . ?
C2_6 C1_6 N6_1 121.0(4) . . ?
C3_6 C2_6 C1_6 120.6(5) . . ?
C3_6 C2_6 H2_6 119.7 . . ?
C1_6 C2_6 H2_6 119.7 . . ?
C4_6 C3_6 C2_6 120.7(5) . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C3_6 C4_6 C5_6 118.9(5) . . ?
C3_6 C4_6 H4_6 120.5 . . ?
C5_6 C4_6 H4_6 120.5 . . ?
C4_6 C5_6 C6_6 121.6(5) . . ?
C4_6 C5_6 H5_6 119.2 . . ?
C6_6 C5_6 H5_6 119.2 . . ?
C5_6 C6_6 C1_6 119.9(5) . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C1_6 C6_6 H6_6 120.0 . . ?
O10_8 Li1_7 O1_8 171.4(5) . . ?
O1_18 Li1_7 O10_18 177.3(6) . . ?
O10_8 Li1_7 O4_8 100.5(6) . . ?
O1_8 Li1_7 O4_8 81.2(4) . . ?
O10_8 Li1_7 O7_8 74.3(4) . . ?
O1_8 Li1_7 O7_8 114.4(5) . . ?
O4_8 Li1_7 O7_8 81.9(4) . . ?
O10_8 Li1_7 O16_8 100.2(5) . . ?
O1_8 Li1_7 O16_8 80.3(4) . . ?
O4_8 Li1_7 O16_8 155.7(5) . . ?
O7_8 Li1_7 O16_8 91.5(4) . . ?
O1_18 Li1_7 O13_18 106.5(7) . . ?
O10_18 Li1_7 O13_18 76.2(6) . . ?
O1_18 Li1_7 O16_18 74.7(4) . . ?
O10_18 Li1_7 O16_18 105.9(6) . . ?
O13_18 Li1_7 O16_18 79.7(4) . . ?
O1_18 Li1_7 O7_18 99.1(5) . . ?
O10_18 Li1_7 O7_18 78.3(5) . . ?
O13_18 Li1_7 O7_18 154.1(7) . . ?
O16_18 Li1_7 O7_18 103.6(5) . . ?
O10_8 Li1_7 O13_8 75.4(5) . . ?
O1_8 Li1_7 O13_8 96.4(5) . . ?
O4_8 Li1_7 O13_8 120.0(5) . . ?
O7_8 Li1_7 O13_8 145.4(6) . . ?
O16_8 Li1_7 O13_8 77.8(4) . . ?
O1_18 Li1_7 O4_18 72.6(5) . . ?
O10_18 Li1_7 O4_18 106.5(7) . . ?
O13_18 Li1_7 O4_18 115.6(6) . . ?
O16_18 Li1_7 O4_18 146.7(5) . . ?
O7_18 Li1_7 O4_18 75.8(5) . . ?
C2_8 O1_8 C18_8 116.1(5) . . ?
C2_8 O1_8 Li1_7 112.0(6) . . ?
C18_8 O1_8 Li1_7 106.8(6) . . ?
O1_8 C2_8 C3_8 107.5(5) . . ?
O1_8 C2_8 H2A_8 110.2 . . ?
C3_8 C2_8 H2A_8 110.2 . . ?
O1_8 C2_8 H2B_8 110.2 . . ?
C3_8 C2_8 H2B_8 110.2 . . ?
H2A_8 C2_8 H2B_8 108.5 . . ?
O4_8 C3_8 C2_8 110.3(5) . . ?
O4_8 C3_8 H3A_8 109.6 . . ?
C2_8 C3_8 H3A_8 109.6 . . ?
O4_8 C3_8 H3B_8 109.6 . . ?
C2_8 C3_8 H3B_8 109.6 . . ?
H3A_8 C3_8 H3B_8 108.1 . . ?
C3_8 O4_8 C5_8 114.4(6) . . ?
C3_8 O4_8 Li1_7 107.7(7) . . ?
C5_8 O4_8 Li1_7 108.9(6) . . ?
O4_8 C5_8 C6_8 109.2(5) . . ?
O4_8 C5_8 H5A_8 109.8 . . ?
C6_8 C5_8 H5A_8 109.8 . . ?
O4_8 C5_8 H5B_8 109.8 . . ?
C6_8 C5_8 H5B_8 109.8 . . ?
H5A_8 C5_8 H5B_8 108.3 . . ?
O7_8 C6_8 C5_8 109.8(5) . . ?
O7_8 C6_8 H6A_8 109.7 . . ?
C5_8 C6_8 H6A_8 109.7 . . ?
O7_8 C6_8 H6B_8 109.7 . . ?
C5_8 C6_8 H6B_8 109.7 . . ?
H6A_8 C6_8 H6B_8 108.2 . . ?
C6_8 O7_8 C8_8 114.1(5) . . ?
C6_8 O7_8 Li1_7 106.8(6) . . ?
C8_8 O7_8 Li1_7 109.4(5) . . ?
O7_8 C8_8 C9_8 110.3(5) . . ?
O7_8 C8_8 H8A_8 109.6 . . ?
C9_8 C8_8 H8A_8 109.6 . . ?
O7_8 C8_8 H8B_8 109.6 . . ?
C9_8 C8_8 H8B_8 109.6 . . ?
H8A_8 C8_8 H8B_8 108.1 . . ?
O10_8 C9_8 C8_8 107.5(5) . . ?
O10_8 C9_8 H9A_8 110.2 . . ?
C8_8 C9_8 H9A_8 110.2 . . ?
O10_8 C9_8 H9B_8 110.2 . . ?
C8_8 C9_8 H9B_8 110.2 . . ?
H9A_8 C9_8 H9B_8 108.5 . . ?
C11_8 O10_8 C9_8 109.6(10) . . ?
C11_8 O10_8 Li1_7 121.2(7) . . ?
C9_8 O10_8 Li1_7 119.4(7) . . ?
O10_8 C11_8 C12_8 106.5(5) . . ?
O10_8 C11_8 H11A_8 110.4 . . ?
C12_8 C11_8 H11A_8 110.4 . . ?
O10_8 C11_8 H11B_8 110.4 . . ?
C12_8 C11_8 H11B_8 110.4 . . ?
H11A_8 C11_8 H11B_8 108.6 . . ?
O13_8 C12_8 C11_8 110.1(5) . . ?
O13_8 C12_8 H12A_8 109.6 . . ?
C11_8 C12_8 H12A_8 109.6 . . ?
O13_8 C12_8 H12B_8 109.6 . . ?
C11_8 C12_8 H12B_8 109.6 . . ?
H12A_8 C12_8 H12B_8 108.2 . . ?
C14_8 O13_8 C12_8 114.6(6) . . ?
C14_8 O13_8 Li1_7 111.0(7) . . ?
C12_8 O13_8 Li1_7 106.9(9) . . ?
O13_8 C14_8 C15_8 111.2(6) . . ?
O13_8 C14_8 H14A_8 109.4 . . ?
C15_8 C14_8 H14A_8 109.4 . . ?
O13_8 C14_8 H14B_8 109.4 . . ?
C15_8 C14_8 H14B_8 109.4 . . ?
H14A_8 C14_8 H14B_8 108.0 . . ?
O16_8 C15_8 C14_8 111.9(5) . . ?
O16_8 C15_8 H15A_8 109.2 . . ?
C14_8 C15_8 H15A_8 109.2 . . ?
O16_8 C15_8 H15B_8 109.2 . . ?
C14_8 C15_8 H15B_8 109.2 . . ?
H15A_8 C15_8 H15B_8 107.9 . . ?
C15_8 O16_8 C17_8 114.9(6) . . ?
C15_8 O16_8 Li1_7 107.2(5) . . ?
C17_8 O16_8 Li1_7 109.3(5) . . ?
O16_8 C17_8 C18_8 107.9(5) . . ?
O16_8 C17_8 H17A_8 110.1 . . ?
C18_8 C17_8 H17A_8 110.1 . . ?
O16_8 C17_8 H17B_8 110.1 . . ?
C18_8 C17_8 H17B_8 110.1 . . ?
H17A_8 C17_8 H17B_8 108.4 . . ?
O1_8 C18_8 C17_8 106.7(5) . . ?
O1_8 C18_8 H18A_8 110.4 . . ?
C17_8 C18_8 H18A_8 110.4 . . ?
O1_8 C18_8 H18B_8 110.4 . . ?
C17_8 C18_8 H18B_8 110.4 . . ?
H18A_8 C18_8 H18B_8 108.6 . . ?
C18_18 O1_18 C2_18 115.8(7) . . ?
C18_18 O1_18 Li1_7 121.8(6) . . ?
C2_18 O1_18 Li1_7 122.4(6) . . ?
O1_18 C2_18 C3_18 107.2(6) . . ?
O1_18 C2_18 H2A_18 110.3 . . ?
C3_18 C2_18 H2A_18 110.3 . . ?
O1_18 C2_18 H2B_18 110.3 . . ?
C3_18 C2_18 H2B_18 110.3 . . ?
H2A_18 C2_18 H2B_18 108.5 . . ?
O4_18 C3_18 C2_18 109.0(6) . . ?
O4_18 C3_18 H3A_18 109.9 . . ?
C2_18 C3_18 H3A_18 109.9 . . ?
O4_18 C3_18 H3B_18 109.9 . . ?
C2_18 C3_18 H3B_18 109.9 . . ?
H3A_18 C3_18 H3B_18 108.3 . . ?
C3_18 O4_18 C5_18 113.3(7) . . ?
C3_18 O4_18 Li1_7 108.2(8) . . ?
C5_18 O4_18 Li1_7 111.2(9) . . ?
O4_18 C5_18 C6_18 107.9(6) . . ?
O4_18 C5_18 H5A_18 110.1 . . ?
C6_18 C5_18 H5A_18 110.1 . . ?
O4_18 C5_18 H5B_18 110.1 . . ?
C6_18 C5_18 H5B_18 110.1 . . ?
H5A_18 C5_18 H5B_18 108.4 . . ?
O7_18 C6_18 C5_18 109.2(6) . . ?
O7_18 C6_18 H6A_18 109.8 . . ?
C5_18 C6_18 H6A_18 109.8 . . ?
O7_18 C6_18 H6B_18 109.8 . . ?
C5_18 C6_18 H6B_18 109.8 . . ?
H6A_18 C6_18 H6B_18 108.3 . . ?
C6_18 O7_18 C8_18 112.6(6) . . ?
C6_18 O7_18 Li1_7 110.9(8) . . ?
C8_18 O7_18 Li1_7 105.0(7) . . ?
O7_18 C8_18 C9_18 110.5(6) . . ?
O7_18 C8_18 H8A_18 109.5 . . ?
C9_18 C8_18 H8A_18 109.5 . . ?
O7_18 C8_18 H8B_18 109.5 . . ?
C9_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 108.1 . . ?
O10_18 C9_18 C8_18 108.8(6) . . ?
O10_18 C9_18 H9A_18 109.9 . . ?
C8_18 C9_18 H9A_18 109.9 . . ?
O10_18 C9_18 H9B_18 109.9 . . ?
C8_18 C9_18 H9B_18 109.9 . . ?
H9A_18 C9_18 H9B_18 108.3 . . ?
C11_18 O10_18 C9_18 125.7(13) . . ?
C11_18 O10_18 Li1_7 118.2(9) . . ?
C9_18 O10_18 Li1_7 115.7(9) . . ?
O10_18 C11_18 C12_18 108.4(6) . . ?
O10_18 C11_18 H11A_18 110.0 . . ?
C12_18 C11_18 H11A_18 110.0 . . ?
O10_18 C11_18 H11B_18 110.0 . . ?
C12_18 C11_18 H11B_18 110.0 . . ?
H11A_18 C11_18 H11B_18 108.4 . . ?
O13_18 C12_18 C11_18 111.1(6) . . ?
O13_18 C12_18 H12A_18 109.4 . . ?
C11_18 C12_18 H12A_18 109.4 . . ?
O13_18 C12_18 H12B_18 109.4 . . ?
C11_18 C12_18 H12B_18 109.4 . . ?
H12A_18 C12_18 H12B_18 108.0 . . ?
C12_18 O13_18 C14_18 115.1(7) . . ?
C12_18 O13_18 Li1_7 106.3(12) . . ?
C14_18 O13_18 Li1_7 105.4(10) . . ?
O13_18 C14_18 C15_18 108.7(7) . . ?
O13_18 C14_18 H14A_18 109.9 . . ?
C15_18 C14_18 H14A_18 109.9 . . ?
O13_18 C14_18 H14B_18 109.9 . . ?
C15_18 C14_18 H14B_18 109.9 . . ?
H14A_18 C14_18 H14B_18 108.3 . . ?
O16_18 C15_18 C14_18 108.0(6) . . ?
O16_18 C15_18 H15A_18 110.1 . . ?
C14_18 C15_18 H15A_18 110.1 . . ?
O16_18 C15_18 H15B_18 110.1 . . ?
C14_18 C15_18 H15B_18 110.1 . . ?
H15A_18 C15_18 H15B_18 108.4 . . ?
C17_18 O16_18 C15_18 111.9(6) . . ?
C17_18 O16_18 Li1_7 111.2(6) . . ?
C15_18 O16_18 Li1_7 106.4(7) . . ?
O16_18 C17_18 C18_18 110.8(6) . . ?
O16_18 C17_18 H17A_18 109.5 . . ?
C18_18 C17_18 H17A_18 109.5 . . ?
O16_18 C17_18 H17B_18 109.5 . . ?
C18_18 C17_18 H17B_18 109.5 . . ?
H17A_18 C17_18 H17B_18 108.1 . . ?
O1_18 C18_18 C17_18 109.4(6) . . ?
O1_18 C18_18 H18A_18 109.8 . . ?
C17_18 C18_18 H18A_18 109.8 . . ?
O1_18 C18_18 H18B_18 109.8 . . ?
C17_18 C18_18 H18B_18 109.8 . . ?
H18A_18 C18_18 H18B_18 108.2 . . ?
C18_9 O1_9 C2_9 114.3(9) . . ?
O1_9 C2_9 C3_9 109.3(8) . . ?
O1_9 C2_9 H2A_9 109.8 . . ?
C3_9 C2_9 H2A_9 109.8 . . ?
O1_9 C2_9 H2B_9 109.8 . . ?
C3_9 C2_9 H2B_9 109.8 . . ?
H2A_9 C2_9 H2B_9 108.3 . . ?
O4_9 C3_9 C2_9 109.2(8) . . ?
O4_9 C3_9 H3A_9 109.8 . . ?
C2_9 C3_9 H3A_9 109.8 . . ?
O4_9 C3_9 H3B_9 109.8 . . ?
C2_9 C3_9 H3B_9 109.8 . . ?
H3A_9 C3_9 H3B_9 108.3 . . ?
C3_9 O4_9 C5_9 114.3(8) . . ?
O4_9 C5_9 C6_9 109.8(8) . . ?
O4_9 C5_9 H5A_9 109.7 . . ?
C6_9 C5_9 H5A_9 109.7 . . ?
O4_9 C5_9 H5B_9 109.7 . . ?
C6_9 C5_9 H5B_9 109.7 . . ?
H5A_9 C5_9 H5B_9 108.2 . . ?
O7_9 C6_9 C5_9 109.5(8) . . ?
O7_9 C6_9 H6A_9 109.8 . . ?
C5_9 C6_9 H6A_9 109.8 . . ?
O7_9 C6_9 H6B_9 109.8 . . ?
C5_9 C6_9 H6B_9 109.8 . . ?
H6A_9 C6_9 H6B_9 108.2 . . ?
C8_9 O7_9 C6_9 114.6(8) . . ?
O7_9 C8_9 C9_9 109.9(7) . . ?
O7_9 C8_9 H8A_9 109.7 . . ?
C9_9 C8_9 H8A_9 109.7 . . ?
O7_9 C8_9 H8B_9 109.7 . . ?
C9_9 C8_9 H8B_9 109.7 . . ?
H8A_9 C8_9 H8B_9 108.2 . . ?
O10_9 C9_9 C8_9 109.9(8) . . ?
O10_9 C9_9 H9A_9 109.7 . . ?
C8_9 C9_9 H9A_9 109.7 . . ?
O10_9 C9_9 H9B_9 109.7 . . ?
C8_9 C9_9 H9B_9 109.7 . . ?
H9A_9 C9_9 H9B_9 108.2 . . ?
C9_9 O10_9 C11_9 118(2) . . ?
O10_9 C11_9 C12_9 109.4(8) . . ?
O10_9 C11_9 H11A_9 109.8 . . ?
C12_9 C11_9 H11A_9 109.8 . . ?
O10_9 C11_9 H11B_9 109.8 . . ?
C12_9 C11_9 H11B_9 109.8 . . ?
H11A_9 C11_9 H11B_9 108.2 . . ?
O13_9 C12_9 C11_9 109.4(8) . . ?
O13_9 C12_9 H12A_9 109.8 . . ?
C11_9 C12_9 H12A_9 109.8 . . ?
O13_9 C12_9 H12B_9 109.8 . . ?
C11_9 C12_9 H12B_9 109.8 . . ?
H12A_9 C12_9 H12B_9 108.2 . . ?
C14_9 O13_9 C12_9 114.1(9) . . ?
O13_9 C14_9 C15_9 109.5(8) . . ?
O13_9 C14_9 H14A_9 109.8 . . ?
C15_9 C14_9 H14A_9 109.8 . . ?
O13_9 C14_9 H14B_9 109.8 . . ?
C15_9 C14_9 H14B_9 109.8 . . ?
H14A_9 C14_9 H14B_9 108.2 . . ?
O16_9 C15_9 C14_9 109.6(8) . . ?
O16_9 C15_9 H15A_9 109.7 . . ?
C14_9 C15_9 H15A_9 109.7 . . ?
O16_9 C15_9 H15B_9 109.8 . . ?
C14_9 C15_9 H15B_9 109.7 . . ?
H15A_9 C15_9 H15B_9 108.2 . . ?
C15_9 O16_9 C17_9 114.4(9) . . ?
O16_9 C17_9 C18_9 109.5(8) . . ?
O16_9 C17_9 H17A_9 109.8 . . ?
C18_9 C17_9 H17A_9 109.8 . . ?
O16_9 C17_9 H17B_9 109.8 . . ?
C18_9 C17_9 H17B_9 109.8 . . ?
H17A_9 C17_9 H17B_9 108.2 . . ?
O1_9 C18_9 C17_9 109.3(8) . . ?
O1_9 C18_9 H18A_9 109.8 . . ?
C17_9 C18_9 H18A_9 109.8 . . ?
O1_9 C18_9 H18B_9 109.8 . . ?
C17_9 C18_9 H18B_9 109.8 . . ?
H18A_9 C18_9 H18B_9 108.3 . . ?
C18_19 O1_19 C2_19 114.2(7) . . ?
O1_19 C2_19 C3_19 109.7(6) . . ?
O1_19 C2_19 H2A_19 109.7 . . ?
C3_19 C2_19 H2A_19 109.7 . . ?
O1_19 C2_19 H2B_19 109.7 . . ?
C3_19 C2_19 H2B_19 109.7 . . ?
H2A_19 C2_19 H2B_19 108.2 . . ?
O4_19 C3_19 C2_19 109.2(6) . . ?
O4_19 C3_19 H3A_19 109.8 . . ?
C2_19 C3_19 H3A_19 109.8 . . ?
O4_19 C3_19 H3B_19 109.8 . . ?
C2_19 C3_19 H3B_19 109.8 . . ?
H3A_19 C3_19 H3B_19 108.3 . . ?
C5_19 O4_19 C3_19 111.0(6) . . ?
O4_19 C5_19 C6_19 108.9(6) . . ?
O4_19 C5_19 H5A_19 109.9 . . ?
C6_19 C5_19 H5A_19 109.9 . . ?
O4_19 C5_19 H5B_19 109.9 . . ?
C6_19 C5_19 H5B_19 109.9 . . ?
H5A_19 C5_19 H5B_19 108.3 . . ?
O7_19 C6_19 C5_19 108.2(6) . . ?
O7_19 C6_19 H6A_19 110.1 . . ?
C5_19 C6_19 H6A_19 110.1 . . ?
O7_19 C6_19 H6B_19 110.1 . . ?
C5_19 C6_19 H6B_19 110.1 . . ?
H6A_19 C6_19 H6B_19 108.4 . . ?
C8_19 O7_19 C6_19 113.1(5) . . ?
O7_19 C8_19 C9_19 108.1(5) . . ?
O7_19 C8_19 H8A_19 110.1 . . ?
C9_19 C8_19 H8A_19 110.1 . . ?
O7_19 C8_19 H8B_19 110.1 . . ?
C9_19 C8_19 H8B_19 110.1 . . ?
H8A_19 C8_19 H8B_19 108.4 . . ?
O10_19 C9_19 C8_19 108.9(6) . . ?
O10_19 C9_19 H9A_19 109.9 . . ?
C8_19 C9_19 H9A_19 109.9 . . ?
O10_19 C9_19 H9B_19 109.9 . . ?
C8_19 C9_19 H9B_19 109.9 . . ?
H9A_19 C9_19 H9B_19 108.3 . . ?
C11_19 O10_19 C9_19 109.7(7) . . ?
O10_19 C11_19 C12_19 108.6(6) . . ?
O10_19 C11_19 H11A_19 110.0 . . ?
C12_19 C11_19 H11A_19 110.0 . . ?
O10_19 C11_19 H11B_19 110.0 . . ?
C12_19 C11_19 H11B_19 110.0 . . ?
H11A_19 C11_19 H11B_19 108.3 . . ?
O13_19 C12_19 C11_19 108.8(6) . . ?
O13_19 C12_19 H12A_19 109.9 . . ?
C11_19 C12_19 H12A_19 109.9 . . ?
O13_19 C12_19 H12B_19 109.9 . . ?
C11_19 C12_19 H12B_19 109.9 . . ?
H12A_19 C12_19 H12B_19 108.3 . . ?
C14_19 O13_19 C12_19 111.2(6) . . ?
O13_19 C14_19 C15_19 108.9(6) . . ?
O13_19 C14_19 H14A_19 109.9 . . ?
C15_19 C14_19 H14A_19 109.9 . . ?
O13_19 C14_19 H14B_19 109.9 . . ?
C15_19 C14_19 H14B_19 109.9 . . ?
H14A_19 C14_19 H14B_19 108.3 . . ?
O16_19 C15_19 C14_19 108.4(6) . . ?
O16_19 C15_19 H15A_19 110.0 . . ?
C14_19 C15_19 H15A_19 110.0 . . ?
O16_19 C15_19 H15B_19 110.0 . . ?
C14_19 C15_19 H15B_19 110.0 . . ?
H15A_19 C15_19 H15B_19 108.4 . . ?
C17_19 O16_19 C15_19 113.2(7) . . ?
O16_19 C17_19 C18_19 109.1(6) . . ?
O16_19 C17_19 H17A_19 109.9 . . ?
C18_19 C17_19 H17A_19 109.9 . . ?
O16_19 C17_19 H17B_19 109.9 . . ?
C18_19 C17_19 H17B_19 109.9 . . ?
H17A_19 C17_19 H17B_19 108.3 . . ?
O1_19 C18_19 C17_19 110.1(7) . . ?
O1_19 C18_19 H18A_19 109.6 . . ?
C17_19 C18_19 H18A_19 109.6 . . ?
O1_19 C18_19 H18B_19 109.6 . . ?
C17_19 C18_19 H18B_19 109.6 . . ?
H18A_19 C18_19 H18B_19 108.1 . . ?
C18_10 O1_10 C2_10 114.6(7) . . ?
O1_10 C2_10 C3_10 109.1(6) . . ?
O1_10 C2_10 H2A_10 109.8 . . ?
C3_10 C2_10 H2A_10 109.9 . . ?
O1_10 C2_10 H2B_10 109.9 . . ?
C3_10 C2_10 H2B_10 109.9 . . ?
H2A_10 C2_10 H2B_10 108.3 . . ?
O4_10 C3_10 C2_10 109.9(6) . . ?
O4_10 C3_10 H3A_10 109.7 . . ?
C2_10 C3_10 H3A_10 109.7 . . ?
O4_10 C3_10 H3B_10 109.7 . . ?
C2_10 C3_10 H3B_10 109.7 . . ?
H3A_10 C3_10 H3B_10 108.2 . . ?
C3_10 O4_10 C5_10 115.0(6) . . ?
O4_10 C5_10 C6_10 112.9(6) . . ?
O4_10 C5_10 H5A_10 109.0 . . ?
C6_10 C5_10 H5A_10 109.0 . . ?
O4_10 C5_10 H5B_10 109.0 . . ?
C6_10 C5_10 H5B_10 109.0 . . ?
H5A_10 C5_10 H5B_10 107.8 . . ?
O7_10 C6_10 C5_10 110.8(6) . . ?
O7_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
O7_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 108.1 . . ?
C8_10 O7_10 C6_10 113.5(6) . . ?
O7_10 C8_10 C9_10 109.5(6) . . ?
O7_10 C8_10 H8A_10 109.8 . . ?
C9_10 C8_10 H8A_10 109.8 . . ?
O7_10 C8_10 H8B_10 109.8 . . ?
C9_10 C8_10 H8B_10 109.8 . . ?
H8A_10 C8_10 H8B_10 108.2 . . ?
O10_10 C9_10 C8_10 108.6(6) . . ?
O10_10 C9_10 H9A_10 110.0 . . ?
C8_10 C9_10 H9A_10 110.0 . . ?
O10_10 C9_10 H9B_10 110.0 . . ?
C8_10 C9_10 H9B_10 110.0 . . ?
H9A_10 C9_10 H9B_10 108.3 . . ?
C11_10 O10_10 C9_10 113.9(10) . . ?
O10_10 C11_10 C12_10 109.0(7) . . ?
O10_10 C11_10 H11A_10 109.9 . . ?
C12_10 C11_10 H11A_10 109.9 . . ?
O10_10 C11_10 H11B_10 109.9 . . ?
C12_10 C11_10 H11B_10 109.9 . . ?
H11A_10 C11_10 H11B_10 108.3 . . ?
O13_10 C12_10 C11_10 109.8(7) . . ?
O13_10 C12_10 H12A_10 109.7 . . ?
C11_10 C12_10 H12A_10 109.7 . . ?
O13_10 C12_10 H12B_10 109.7 . . ?
C11_10 C12_10 H12B_10 109.7 . . ?
H12A_10 C12_10 H12B_10 108.2 . . ?
C14_10 O13_10 C12_10 114.7(7) . . ?
O13_10 C14_10 C15_10 112.1(7) . . ?
O13_10 C14_10 H14A_10 109.2 . . ?
C15_10 C14_10 H14A_10 109.2 . . ?
O13_10 C14_10 H14B_10 109.2 . . ?
C15_10 C14_10 H14B_10 109.2 . . ?
H14A_10 C14_10 H14B_10 107.9 . . ?
O16_10 C15_10 C14_10 110.3(6) . . ?
O16_10 C15_10 H15A_10 109.6 . . ?
C14_10 C15_10 H15A_10 109.6 . . ?
O16_10 C15_10 H15B_10 109.6 . . ?
C14_10 C15_10 H15B_10 109.6 . . ?
H15A_10 C15_10 H15B_10 108.1 . . ?
C17_10 O16_10 C15_10 112.8(7) . . ?
O16_10 C17_10 C18_10 109.8(6) . . ?
O16_10 C17_10 H17A_10 109.7 . . ?
C18_10 C17_10 H17A_10 109.7 . . ?
O16_10 C17_10 H17B_10 109.7 . . ?
C18_10 C17_10 H17B_10 109.7 . . ?
H17A_10 C17_10 H17B_10 108.2 . . ?
O1_10 C18_10 C17_10 109.2(6) . . ?
O1_10 C18_10 H18A_10 109.8 . . ?
C17_10 C18_10 H18A_10 109.8 . . ?
O1_10 C18_10 H18B_10 109.8 . . ?
C17_10 C18_10 H18B_10 109.8 . . ?
H18A_10 C18_10 H18B_10 108.3 . . ?
C18_20 O1_20 C2_20 113.9(9) . . ?
O1_20 C2_20 C3_20 109.5(8) . . ?
O1_20 C2_20 H2A_20 109.8 . . ?
C3_20 C2_20 H2A_20 109.8 . . ?
O1_20 C2_20 H2B_20 109.8 . . ?
C3_20 C2_20 H2B_20 109.8 . . ?
H2A_20 C2_20 H2B_20 108.2 . . ?
O4_20 C3_20 C2_20 109.3(8) . . ?
O4_20 C3_20 H3A_20 109.9 . . ?
C2_20 C3_20 H3A_20 109.8 . . ?
O4_20 C3_20 H3B_20 109.8 . . ?
C2_20 C3_20 H3B_20 109.8 . . ?
H3A_20 C3_20 H3B_20 108.3 . . ?
C5_20 O4_20 C3_20 114.1(9) . . ?
O4_20 C5_20 C6_20 109.5(8) . . ?
O4_20 C5_20 H5A_20 109.8 . . ?
C6_20 C5_20 H5A_20 109.8 . . ?
O4_20 C5_20 H5B_20 109.7 . . ?
C6_20 C5_20 H5B_20 109.8 . . ?
H5A_20 C5_20 H5B_20 108.2 . . ?
O7_20 C6_20 C5_20 109.4(8) . . ?
O7_20 C6_20 H6A_20 109.8 . . ?
C5_20 C6_20 H6A_20 109.8 . . ?
O7_20 C6_20 H6B_20 109.8 . . ?
C5_20 C6_20 H6B_20 109.8 . . ?
H6A_20 C6_20 H6B_20 108.2 . . ?
C6_20 O7_20 C8_20 114.0(9) . . ?
O7_20 C8_20 C9_20 109.5(8) . . ?
O7_20 C8_20 H8A_20 109.8 . . ?
C9_20 C8_20 H8A_20 109.8 . . ?
O7_20 C8_20 H8B_20 109.8 . . ?
C9_20 C8_20 H8B_20 109.8 . . ?
H8A_20 C8_20 H8B_20 108.2 . . ?
O10_20 C9_20 C8_20 109.3(8) . . ?
O10_20 C9_20 H9A_20 109.8 . . ?
C8_20 C9_20 H9A_20 109.8 . . ?
O10_20 C9_20 H9B_20 109.8 . . ?
C8_20 C9_20 H9B_20 109.8 . . ?
H9A_20 C9_20 H9B_20 108.3 . . ?
C9_20 O10_20 C11_20 140(5) . . ?
O10_20 C11_20 C12_20 109.4(8) . . ?
O10_20 C11_20 H11A_20 109.8 . . ?
C12_20 C11_20 H11A_20 109.8 . . ?
O10_20 C11_20 H11B_20 109.8 . . ?
C12_20 C11_20 H11B_20 109.8 . . ?
H11A_20 C11_20 H11B_20 108.2 . . ?
O13_20 C12_20 C11_20 109.4(8) . . ?
O13_20 C12_20 H12A_20 109.8 . . ?
C11_20 C12_20 H12A_20 109.8 . . ?
O13_20 C12_20 H12B_20 109.8 . . ?
C11_20 C12_20 H12B_20 109.8 . . ?
H12A_20 C12_20 H12B_20 108.2 . . ?
C14_20 O13_20 C12_20 114.0(9) . . ?
O13_20 C14_20 C15_20 109.4(8) . . ?
O13_20 C14_20 H14A_20 109.8 . . ?
C15_20 C14_20 H14A_20 109.8 . . ?
O13_20 C14_20 H14B_20 109.8 . . ?
C15_20 C14_20 H14B_20 109.8 . . ?
H14A_20 C14_20 H14B_20 108.2 . . ?
O16_20 C15_20 C14_20 109.2(8) . . ?
O16_20 C15_20 H15A_20 109.9 . . ?
C14_20 C15_20 H15A_20 109.8 . . ?
O16_20 C15_20 H15B_20 109.9 . . ?
C14_20 C15_20 H15B_20 109.8 . . ?
H15A_20 C15_20 H15B_20 108.3 . . ?
C15_20 O16_20 C17_20 113.7(9) . . ?
O16_20 C17_20 C18_20 109.4(8) . . ?
O16_20 C17_20 H17A_20 109.8 . . ?
C18_20 C17_20 H17A_20 109.8 . . ?
O16_20 C17_20 H17B_20 109.8 . . ?
C18_20 C17_20 H17B_20 109.8 . . ?
H17A_20 C17_20 H17B_20 108.2 . . ?
O1_20 C18_20 C17_20 109.5(8) . . ?
O1_20 C18_20 H18A_20 109.8 . . ?
C17_20 C18_20 H18A_20 109.8 . . ?
O1_20 C18_20 H18B_20 109.8 . . ?
C17_20 C18_20 H18B_20 109.8 . . ?
H18A_20 C18_20 H18B_20 108.2 . . ?

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
N6_1 B1_1 C2_1 C7_1 -154.0(4) . . . . ?
C1_5 B1_1 C2_1 C7_1 -35.3(5) . . . . ?
C1_4 B1_1 C2_1 C7_1 87.7(5) . . . . ?
N6_1 B1_1 C2_1 C3_1 27.2(5) . . . . ?
C1_5 B1_1 C2_1 C3_1 145.9(4) . . . . ?
C1_4 B1_1 C2_1 C3_1 -91.1(4) . . . . ?
C7_1 C2_1 C3_1 C10_1 -2.3(6) . . . . ?
B1_1 C2_1 C3_1 C10_1 176.6(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 173.1(4) . . . . ?
B1_1 C2_1 C3_1 C4_1 -8.0(6) . . . . ?
C2_1 C3_1 C4_1 N5_1 -11.8(7) . . . . ?
C10_1 C3_1 C4_1 N5_1 163.6(4) . . . . ?
C3_1 C4_1 N5_1 N6_1 6.5(6) . . . . ?
C4_1 N5_1 N6_1 C1_6 -173.9(4) . . . . ?
C4_1 N5_1 N6_1 B1_1 19.7(5) . . . . ?
C1_5 B1_1 N6_1 N5_1 -148.7(3) . . . . ?
C2_1 B1_1 N6_1 N5_1 -34.3(5) . . . . ?
C1_4 B1_1 N6_1 N5_1 81.9(5) . . . . ?
C1_5 B1_1 N6_1 C1_6 46.6(5) . . . . ?
C2_1 B1_1 N6_1 C1_6 161.1(3) . . . . ?
C1_4 B1_1 N6_1 C1_6 -82.8(5) . . . . ?
C3_1 C2_1 C7_1 C8_1 2.2(7) . . . . ?
B1_1 C2_1 C7_1 C8_1 -176.6(4) . . . . ?
C2_1 C7_1 C8_1 C9_1 -0.7(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.8(8) . . . . ?
C8_1 C9_1 C10_1 C3_1 0.7(7) . . . . ?
C2_1 C3_1 C10_1 C9_1 0.9(7) . . . . ?
C4_1 C3_1 C10_1 C9_1 -174.5(4) . . . . ?
C5_2 N1_2 C2_2 C3_2 -0.8(5) . . . . ?
C4_5 N1_2 C2_2 C3_2 -172.8(4) . . . . ?
C5_2 N1_2 C2_2 C10_2 180.0(4) . . . . ?
C4_5 N1_2 C2_2 C10_2 8.1(7) . . . . ?
N1_2 C2_2 C3_2 C13_2 177.7(4) . . . . ?
C10_2 C2_2 C3_2 C13_2 -3.1(7) . . . . ?
N1_2 C2_2 C3_2 C4_2 1.8(5) . . . . ?
C10_2 C2_2 C3_2 C4_2 -178.9(4) . . . . ?
C2_2 C3_2 C4_2 C9_2 178.6(5) . . . . ?
C13_2 C3_2 C4_2 C9_2 3.5(10) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.1(5) . . . . ?
C13_2 C3_2 C4_2 C5_2 -177.2(5) . . . . ?
C2_2 N1_2 C5_2 C6_2 -179.2(5) . . . . ?
C4_5 N1_2 C5_2 C6_2 -7.5(8) . . . . ?
C2_2 N1_2 C5_2 C4_2 -0.5(5) . . . . ?
C4_5 N1_2 C5_2 C4_2 171.1(4) . . . . ?
C9_2 C4_2 C5_2 C6_2 -0.3(8) . . . . ?
C3_2 C4_2 C5_2 C6_2 -179.6(5) . . . . ?
C9_2 C4_2 C5_2 N1_2 -179.0(4) . . . . ?
C3_2 C4_2 C5_2 N1_2 1.7(5) . . . . ?
N1_2 C5_2 C6_2 C7_2 178.8(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.4(7) . . . . ?
C5_2 C6_2 C7_2 C8_2 -1.2(9) . . . . ?
C6_2 C7_2 C8_2 C9_2 1.9(10) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.7(10) . . . . ?
C5_2 C4_2 C9_2 C8_2 0.8(8) . . . . ?
C3_2 C4_2 C9_2 C8_2 -180.0(6) . . . . ?
C3_2 C2_2 C10_2 C11_2 1.3(7) . . . . ?
N1_2 C2_2 C10_2 C11_2 -179.6(4) . . . . ?
C2_2 C10_2 C11_2 C12_2 -0.2(7) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.9(9) . . . . ?
C11_2 C12_2 C13_2 C3_2 -2.5(8) . . . . ?
C2_2 C3_2 C13_2 C12_2 3.5(8) . . . . ?
C4_2 C3_2 C13_2 C12_2 178.1(5) . . . . ?
C5_3 N1_3 C2_3 C10_3 174.9(4) . . . . ?
C4_4 N1_3 C2_3 C10_3 8.4(7) . . . . ?
C5_3 N1_3 C2_3 C3_3 -0.3(5) . . . . ?
C4_4 N1_3 C2_3 C3_3 -166.7(4) . . . . ?
N1_3 C2_3 C3_3 C13_3 177.4(4) . . . . ?
C10_3 C2_3 C3_3 C13_3 1.8(7) . . . . ?
N1_3 C2_3 C3_3 C4_3 0.3(5) . . . . ?
C10_3 C2_3 C3_3 C4_3 -175.3(4) . . . . ?
C13_3 C3_3 C4_3 C9_3 0.6(9) . . . . ?
C2_3 C3_3 C4_3 C9_3 177.3(5) . . . . ?
C13_3 C3_3 C4_3 C5_3 -176.9(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.3(5) . . . . ?
C2_3 N1_3 C5_3 C6_3 178.8(5) . . . . ?
C4_4 N1_3 C5_3 C6_3 -14.8(7) . . . . ?
C2_3 N1_3 C5_3 C4_3 0.1(5) . . . . ?
C4_4 N1_3 C5_3 C4_3 166.5(4) . . . . ?
C9_3 C4_3 C5_3 C6_3 3.3(7) . . . . ?
C3_3 C4_3 C5_3 C6_3 -178.7(4) . . . . ?
C9_3 C4_3 C5_3 N1_3 -177.8(4) . . . . ?
C3_3 C4_3 C5_3 N1_3 0.1(5) . . . . ?
N1_3 C5_3 C6_3 C7_3 178.1(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 -3.3(8) . . . . ?
C5_3 C6_3 C7_3 C8_3 2.3(9) . . . . ?
C6_3 C7_3 C8_3 C9_3 -1.3(10) . . . . ?
C7_3 C8_3 C9_3 C4_3 1.3(9) . . . . ?
C5_3 C4_3 C9_3 C8_3 -2.2(8) . . . . ?
C3_3 C4_3 C9_3 C8_3 -179.5(5) . . . . ?
N1_3 C2_3 C10_3 C11_3 -176.6(4) . . . . ?
C3_3 C2_3 C10_3 C11_3 -2.0(6) . . . . ?
C2_3 C10_3 C11_3 C12_3 1.5(7) . . . . ?
C10_3 C11_3 C12_3 C13_3 -0.8(8) . . . . ?
C2_3 C3_3 C13_3 C12_3 -1.0(7) . . . . ?
C4_3 C3_3 C13_3 C12_3 175.2(5) . . . . ?
C11_3 C12_3 C13_3 C3_3 0.5(8) . . . . ?
N6_1 B1_1 C1_4 C6_4 12.8(6) . . . . ?
C1_5 B1_1 C1_4 C6_4 -114.9(5) . . . . ?
C2_1 B1_1 C1_4 C6_4 128.2(4) . . . . ?
N6_1 B1_1 C1_4 C2_4 -161.2(4) . . . . ?
C1_5 B1_1 C1_4 C2_4 71.2(5) . . . . ?
C2_1 B1_1 C1_4 C2_4 -45.7(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.1(6) . . . . ?
B1_1 C1_4 C2_4 C3_4 174.2(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.9(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.7(6) . . . . ?
C2_4 C3_4 C4_4 N1_3 -177.6(4) . . . . ?
C2_3 N1_3 C4_4 C5_4 -53.8(6) . . . . ?
C5_3 N1_3 C4_4 C5_4 142.0(4) . . . . ?
C2_3 N1_3 C4_4 C3_4 123.1(4) . . . . ?
C5_3 N1_3 C4_4 C3_4 -41.0(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.3(6) . . . . ?
N1_3 C4_4 C5_4 C6_4 176.6(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.0(6) . . . . ?
B1_1 C1_4 C6_4 C5_4 -175.2(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.2(7) . . . . ?
N6_1 B1_1 C1_5 C2_5 -146.4(4) . . . . ?
C2_1 B1_1 C1_5 C2_5 98.6(5) . . . . ?
C1_4 B1_1 C1_5 C2_5 -19.4(6) . . . . ?
N6_1 B1_1 C1_5 C6_5 45.6(5) . . . . ?
C2_1 B1_1 C1_5 C6_5 -69.4(5) . . . . ?
C1_4 B1_1 C1_5 C6_5 172.6(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 2.7(7) . . . . ?
B1_1 C1_5 C2_5 C3_5 -165.8(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.0(7) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.7(7) . . . . ?
C2_5 C3_5 C4_5 N1_2 175.0(4) . . . . ?
C5_2 N1_2 C4_5 C3_5 68.5(6) . . . . ?
C2_2 N1_2 C4_5 C3_5 -121.0(5) . . . . ?
C5_2 N1_2 C4_5 C5_5 -114.8(5) . . . . ?
C2_2 N1_2 C4_5 C5_5 55.7(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 2.5(6) . . . . ?
N1_2 C4_5 C5_5 C6_5 -174.3(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.7(6) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.9(6) . . . . ?
B1_1 C1_5 C6_5 C5_5 167.0(4) . . . . ?
N5_1 N6_1 C1_6 C6_6 23.2(5) . . . . ?
B1_1 N6_1 C1_6 C6_6 -170.7(4) . . . . ?
N5_1 N6_1 C1_6 C2_6 -155.9(4) . . . . ?
B1_1 N6_1 C1_6 C2_6 10.2(6) . . . . ?
C6_6 C1_6 C2_6 C3_6 -2.8(6) . . . . ?
N6_1 C1_6 C2_6 C3_6 176.4(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0(7) . . . . ?
C2_6 C3_6 C4_6 C5_6 2.7(7) . . . . ?
C3_6 C4_6 C5_6 C6_6 -2.6(8) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.2(7) . . . . ?
C2_6 C1_6 C6_6 C5_6 2.9(6) . . . . ?
N6_1 C1_6 C6_6 C5_6 -176.3(4) . . . . ?
C18_8 O1_8 C2_8 C3_8 -155.8(8) . . . . ?
Li1_7 O1_8 C2_8 C3_8 -32.8(10) . . . . ?
O1_8 C2_8 C3_8 O4_8 51.3(11) . . . . ?
C2_8 C3_8 O4_8 C5_8 77.8(11) . . . . ?
C2_8 C3_8 O4_8 Li1_7 -43.4(8) . . . . ?
C3_8 O4_8 C5_8 C6_8 -157.6(8) . . . . ?
Li1_7 O4_8 C5_8 C6_8 -37.1(9) . . . . ?
O4_8 C5_8 C6_8 O7_8 55.0(11) . . . . ?
C5_8 C6_8 O7_8 C8_8 -163.6(7) . . . . ?
C5_8 C6_8 O7_8 Li1_7 -42.7(8) . . . . ?
C6_8 O7_8 C8_8 C9_8 73.3(10) . . . . ?
Li1_7 O7_8 C8_8 C9_8 -46.2(8) . . . . ?
O7_8 C8_8 C9_8 O10_8 25.6(12) . . . . ?
C8_8 C9_8 O10_8 C11_8 153.5(11) . . . . ?
C8_8 C9_8 O10_8 Li1_7 7.3(14) . . . . ?
C9_8 O10_8 C11_8 C12_8 -164.8(12) . . . . ?
Li1_7 O10_8 C11_8 C12_8 -19.3(15) . . . . ?
O10_8 C11_8 C12_8 O13_8 44.2(16) . . . . ?
C11_8 C12_8 O13_8 C14_8 75.9(16) . . . . ?
C11_8 C12_8 O13_8 Li1_7 -47.6(10) . . . . ?
C12_8 O13_8 C14_8 C15_8 -103.9(11) . . . . ?
Li1_7 O13_8 C14_8 C15_8 17.3(11) . . . . ?
O13_8 C14_8 C15_8 O16_8 -45.7(11) . . . . ?
C14_8 C15_8 O16_8 C17_8 -71.6(10) . . . . ?
C14_8 C15_8 O16_8 Li1_7 50.1(8) . . . . ?
C15_8 O16_8 C17_8 C18_8 152.9(7) . . . . ?
Li1_7 O16_8 C17_8 C18_8 32.3(8) . . . . ?
C2_8 O1_8 C18_8 C17_8 178.7(8) . . . . ?
Li1_7 O1_8 C18_8 C17_8 53.1(9) . . . . ?
O16_8 C17_8 C18_8 O1_8 -57.5(11) . . . . ?
C18_18 O1_18 C2_18 C3_18 172.4(12) . . . . ?
Li1_7 O1_18 C2_18 C3_18 -4.5(17) . . . . ?
O1_18 C2_18 C3_18 O4_18 36.0(15) . . . . ?
C2_18 C3_18 O4_18 C5_18 74.2(16) . . . . ?
C2_18 C3_18 O4_18 Li1_7 -49.6(10) . . . . ?
C3_18 O4_18 C5_18 C6_18 -163.9(10) . . . . ?
Li1_7 O4_18 C5_18 C6_18 -41.7(11) . . . . ?
O4_18 C5_18 C6_18 O7_18 56.3(15) . . . . ?
C5_18 C6_18 O7_18 C8_18 -159.7(9) . . . . ?
C5_18 C6_18 O7_18 Li1_7 -42.5(11) . . . . ?
C6_18 O7_18 C8_18 C9_18 72.7(13) . . . . ?
Li1_7 O7_18 C8_18 C9_18 -48.0(10) . . . . ?
O7_18 C8_18 C9_18 O10_18 49.3(16) . . . . ?
C8_18 C9_18 O10_18 C11_18 163.9(17) . . . . ?
C8_18 C9_18 O10_18 Li1_7 -24.2(16) . . . . ?
C9_18 O10_18 C11_18 C12_18 162.0(18) . . . . ?
Li1_7 O10_18 C11_18 C12_18 -10(2) . . . . ?
O10_18 C11_18 C12_18 O13_18 40(2) . . . . ?
C11_18 C12_18 O13_18 C14_18 67(2) . . . . ?
C11_18 C12_18 O13_18 Li1_7 -49.0(14) . . . . ?
C12_18 O13_18 C14_18 C15_18 -165.8(12) . . . . ?
Li1_7 O13_18 C14_18 C15_18 -49.0(12) . . . . ?
O13_18 C14_18 C15_18 O16_18 64.6(15) . . . . ?
C14_18 C15_18 O16_18 C17_18 -164.4(9) . . . . ?
C14_18 C15_18 O16_18 Li1_7 -42.7(10) . . . . ?
C15_18 O16_18 C17_18 C18_18 80.4(13) . . . . ?
Li1_7 O16_18 C17_18 C18_18 -38.4(10) . . . . ?
C2_18 O1_18 C18_18 C17_18 172.0(12) . . . . ?
Li1_7 O1_18 C18_18 C17_18 -11.1(15) . . . . ?
O16_18 C17_18 C18_18 O1_18 32.3(14) . . . . ?
C18_9 O1_9 C2_9 C3_9 175(3) . . . . ?
O1_9 C2_9 C3_9 O4_9 -77(4) . . . . ?
C2_9 C3_9 O4_9 C5_9 166(3) . . . . ?
C3_9 O4_9 C5_9 C6_9 174(3) . . . . ?
O4_9 C5_9 C6_9 O7_9 75(3) . . . . ?
C5_9 C6_9 O7_9 C8_9 180(3) . . . . ?
C6_9 O7_9 C8_9 C9_9 179(3) . . . . ?
O7_9 C8_9 C9_9 O10_9 -55(4) . . . . ?
C8_9 C9_9 O10_9 C11_9 174(3) . . . . ?
C9_9 O10_9 C11_9 C12_9 171(3) . . . . ?
O10_9 C11_9 C12_9 O13_9 84(3) . . . . ?
C11_9 C12_9 O13_9 C14_9 -72(3) . . . . ?
C12_9 O13_9 C14_9 C15_9 -92(3) . . . . ?
O13_9 C14_9 C15_9 O16_9 -80(3) . . . . ?
C14_9 C15_9 O16_9 C17_9 -62(4) . . . . ?
C15_9 O16_9 C17_9 C18_9 -70(4) . . . . ?
C2_9 O1_9 C18_9 C17_9 -159(4) . . . . ?
O16_9 C17_9 C18_9 O1_9 107(3) . . . . ?
C18_19 O1_19 C2_19 C3_19 175.8(15) . . . . ?
O1_19 C2_19 C3_19 O4_19 -75(2) . . . . ?
C2_19 C3_19 O4_19 C5_19 166.4(11) . . . . ?
C3_19 O4_19 C5_19 C6_19 -179.8(11) . . . . ?
O4_19 C5_19 C6_19 O7_19 79.7(13) . . . . ?
C5_19 C6_19 O7_19 C8_19 176.1(9) . . . . ?
C6_19 O7_19 C8_19 C9_19 -173.3(10) . . . . ?
O7_19 C8_19 C9_19 O10_19 -67.7(13) . . . . ?
C8_19 C9_19 O10_19 C11_19 169.6(13) . . . . ?
C9_19 O10_19 C11_19 C12_19 -174.6(11) . . . . ?
O10_19 C11_19 C12_19 O13_19 67.3(17) . . . . ?
C11_19 C12_19 O13_19 C14_19 -176.0(12) . . . . ?
C12_19 O13_19 C14_19 C15_19 -171.7(11) . . . . ?
O13_19 C14_19 C15_19 O16_19 -78.4(16) . . . . ?
C14_19 C15_19 O16_19 C17_19 -178.5(12) . . . . ?
C15_19 O16_19 C17_19 C18_19 -169.0(13) . . . . ?
C2_19 O1_19 C18_19 C17_19 -178.6(16) . . . . ?
O16_19 C17_19 C18_19 O1_19 70.0(19) . . . . ?
C18_10 O1_10 C2_10 C3_10 174.4(17) . . . . ?
O1_10 C2_10 C3_10 O4_10 61.7(19) . . . . ?
C2_10 C3_10 O4_10 C5_10 168.6(12) . . . . ?
C3_10 O4_10 C5_10 C6_10 55.9(18) . . . . ?
O4_10 C5_10 C6_10 O7_10 65.8(14) . . . . ?
C5_10 C6_10 O7_10 C8_10 -170.0(11) . . . . ?
C6_10 O7_10 C8_10 C9_10 171.7(11) . . . . ?
O7_10 C8_10 C9_10 O10_10 -66.1(19) . . . . ?
C8_10 C9_10 O10_10 C11_10 177.4(17) . . . . ?
C9_10 O10_10 C11_10 C12_10 -162.5(17) . . . . ?
O10_10 C11_10 C12_10 O13_10 -72(2) . . . . ?
C11_10 C12_10 O13_10 C14_10 -164.6(14) . . . . ?
C12_10 O13_10 C14_10 C15_10 -60(2) . . . . ?
O13_10 C14_10 C15_10 O16_10 -63.8(17) . . . . ?
C14_10 C15_10 O16_10 C17_10 171.0(13) . . . . ?
C15_10 O16_10 C17_10 C18_10 -169.9(13) . . . . ?
C2_10 O1_10 C18_10 C17_10 -175.0(16) . . . . ?
O16_10 C17_10 C18_10 O1_10 66.0(19) . . . . ?
C18_20 O1_20 C2_20 C3_20 175(5) . . . . ?
O1_20 C2_20 C3_20 O4_20 167(6) . . . . ?
C2_20 C3_20 O4_20 C5_20 -129(5) . . . . ?
C3_20 O4_20 C5_20 C6_20 41(5) . . . . ?
O4_20 C5_20 C6_20 O7_20 103(5) . . . . ?
C5_20 C6_20 O7_20 C8_20 158(4) . . . . ?
C6_20 O7_20 C8_20 C9_20 164(5) . . . . ?
O7_20 C8_20 C9_20 O10_20 -129(6) . . . . ?
C8_20 C9_20 O10_20 C11_20 10(9) . . . . ?
C9_20 O10_20 C11_20 C12_20 84(9) . . . . ?
O10_20 C11_20 C12_20 O13_20 -113(5) . . . . ?
C11_20 C12_20 O13_20 C14_20 -110(4) . . . . ?
C12_20 O13_20 C14_20 C15_20 -82(4) . . . . ?
O13_20 C14_20 C15_20 O16_20 -78(4) . . . . ?
C14_20 C15_20 O16_20 C17_20 103(5) . . . . ?
C15_20 O16_20 C17_20 C18_20 -166(3) . . . . ?
C2_20 O1_20 C18_20 C17_20 99(6) . . . . ?
O16_20 C17_20 C18_20 O1_20 77(5) . . . . ?


