# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20211210-wy-1
_database_code_depnum_ccdc_archive 'CCDC 2169823'
loop_
_audit_author_name
_audit_author_address
'Wang Yan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'WY 2a'
_chemical_formula_moiety         'C10 H26 B10 N2 O4'
_chemical_formula_sum            'C10 H26 B10 N2 O4'
_chemical_formula_weight         346.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 N1 '
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'

_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.
;
_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'
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                   12.3101(2)
_cell_length_b                   12.1250(2)
_cell_length_c                   25.3662(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3786.16(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.3630
_cell_measurement_theta_min      5.3890
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.494
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -14.00   1.00    6.06    --  -35.62 -67.00 -20.00   42
  2  ω     -1.00  24.00   1.00    6.06    --   35.62 -88.00-125.00   25
  3  ω     86.00 128.00   1.00   24.24    --  107.12 -67.00 -20.00   42
  4  ω     51.00 140.00   1.00   24.24    --  107.12 -88.00-125.00   89
  5  ω     41.00 121.00   1.00   24.24    --  107.12 -68.00 112.00   80
  6  ω     53.00  79.00   1.00   24.24    --  107.12 -67.00 -20.00   26
  7  ω    -92.00 -37.00   1.00    6.06    --  -35.62 -57.00 -60.00   55
  8  ω    -30.00   8.00   1.00    6.06    --   35.62 -68.00 112.00   38
  9  ω     58.00 107.00   1.00    6.06    --   35.62 178.00  30.00   49
 10  ω     56.00  94.00   1.00    6.06    --   35.62-178.00 -90.00   38
 11  ω    120.00 150.00   1.00   24.24    --  107.12 111.00-120.00   30
 12  ω    101.00 160.00   1.00   24.24    --  107.12 111.00-180.00   59
 13  ω     65.00 108.00   1.00   24.24    --  107.12-111.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0969388000
_diffrn_orient_matrix_UB_12      0.0434285000
_diffrn_orient_matrix_UB_13      -0.0323411000
_diffrn_orient_matrix_UB_21      0.0012530000
_diffrn_orient_matrix_UB_22      -0.1060579000
_diffrn_orient_matrix_UB_23      -0.0334681000
_diffrn_orient_matrix_UB_31      -0.0791195000
_diffrn_orient_matrix_UB_32      -0.0548308000
_diffrn_orient_matrix_UB_33      0.0390352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3080
_reflns_number_total             3599
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+5.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C18) \\sim Ueq, Uanis(N13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 N14(H14)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C18(H18A,H18B,
 H18C)
3.d Boron cage BH refined with riding coordinates:
 B6(H6), B4(H4), B12(H12), B10(H10), B8(H8), B3(H3), B11(H11), B9(H9), B2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O20 O 0.59720(14) 0.76685(12) 0.47234(6) 0.0218(4) Uani 1 1 d . U . . .
O23 O 0.61923(13) 0.59130(12) 0.50010(6) 0.0200(4) Uani 1 1 d . U . . .
O16 O 0.56745(14) 0.34744(12) 0.40988(7) 0.0242(4) Uani 1 1 d . U . . .
O24 O 0.67305(14) 0.48738(13) 0.37982(7) 0.0259(4) Uani 1 1 d . U . . .
N13 N 0.52748(16) 0.63110(14) 0.42378(8) 0.0170(4) Uani 1 1 d . U . . .
N14 N 0.50718(16) 0.51806(14) 0.41834(8) 0.0183(4) Uani 1 1 d . U . . .
H14 H 0.444706 0.490059 0.425485 0.022 Uiso 1 1 calc R U . . .
C19 C 0.58533(18) 0.65799(17) 0.46843(9) 0.0165(5) Uani 1 1 d . U . . .
C15 C 0.59178(19) 0.45442(17) 0.40108(9) 0.0183(5) Uani 1 1 d . U . . .
C5 C 0.3102(2) 0.82315(18) 0.34170(10) 0.0207(5) Uani 1 1 d . U . . .
C1 C 0.3783(2) 0.85661(19) 0.28737(10) 0.0214(5) Uani 1 1 d . U . . .
C17 C 0.6495(2) 0.26924(19) 0.39265(11) 0.0272(6) Uani 1 1 d . U . . .
H17A H 0.719396 0.287635 0.407954 0.033 Uiso 1 1 calc R U . . .
H17B H 0.656279 0.270885 0.354556 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6596(2) 0.80557(19) 0.51714(10) 0.0249(5) Uani 1 1 d . U . . .
H21A H 0.732405 0.775018 0.516274 0.030 Uiso 1 1 calc R U . . .
H21B H 0.625040 0.783438 0.549834 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6637(2) 0.9287(2) 0.51316(11) 0.0301(6) Uani 1 1 d . U . . .
H22A H 0.697943 0.949440 0.480634 0.045 Uiso 1 1 calc R U . . .
H22B H 0.704590 0.957906 0.542219 0.045 Uiso 1 1 calc R U . . .
H22C H 0.591192 0.957824 0.514095 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1950(2) 0.8640(2) 0.34830(13) 0.0350(7) Uani 1 1 d . U . . .
H26A H 0.190431 0.939409 0.336905 0.052 Uiso 1 1 calc R U . . .
H26B H 0.174426 0.859156 0.384734 0.052 Uiso 1 1 calc R U . . .
H26C H 0.146869 0.819539 0.327445 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3215(2) 0.9278(2) 0.24663(12) 0.0337(6) Uani 1 1 d . U . . .
H25A H 0.261856 0.887659 0.231634 0.050 Uiso 1 1 calc R U . . .
H25B H 0.371973 0.947253 0.219296 0.050 Uiso 1 1 calc R U . . .
H25C H 0.294828 0.993693 0.263171 0.050 Uiso 1 1 calc R U . . .
B7 B 0.4869(2) 0.70613(19) 0.38104(10) 0.0158(5) Uani 1 1 d . U . . .
B6 B 0.3469(2) 0.69609(19) 0.36325(10) 0.0174(5) Uani 1 1 d . U . . .
H6 H 0.291212 0.638974 0.383379 0.021 Uiso 1 1 calc R U . . .
B4 B 0.3958(2) 0.81686(19) 0.39488(10) 0.0182(5) Uani 1 1 d . U . . .
H4 H 0.372388 0.838214 0.435469 0.022 Uiso 1 1 calc R U . . .
B12 B 0.4125(2) 0.9187(2) 0.34610(11) 0.0209(5) Uani 1 1 d . U . . .
H12 H 0.399067 1.006570 0.354782 0.025 Uiso 1 1 calc R U . . .
B10 B 0.4487(2) 0.6494(2) 0.31861(10) 0.0195(5) Uani 1 1 d . U . . .
H10 H 0.460843 0.561513 0.309686 0.023 Uiso 1 1 calc R U . . .
B8 B 0.5602(2) 0.7427(2) 0.32230(11) 0.0206(5) Uani 1 1 d . U . . .
H8 H 0.644358 0.715463 0.315827 0.025 Uiso 1 1 calc R U . . .
B3 B 0.5277(2) 0.8465(2) 0.36916(11) 0.0201(5) Uani 1 1 d . U . . .
H3 H 0.591042 0.886936 0.392899 0.024 Uiso 1 1 calc R U . . .
B11 B 0.3342(2) 0.7231(2) 0.29534(11) 0.0225(5) Uani 1 1 d . U . . .
H11 H 0.270520 0.684289 0.271215 0.027 Uiso 1 1 calc R U . . .
B9 B 0.4644(2) 0.7529(2) 0.26976(11) 0.0246(6) Uani 1 1 d . U . . .
H9 H 0.485790 0.733081 0.228742 0.030 Uiso 1 1 calc R U . . .
B2 B 0.5129(2) 0.8735(2) 0.30103(11) 0.0238(6) Uani 1 1 d . U . . .
H2 H 0.565963 0.932086 0.280216 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6142(3) 0.1580(2) 0.41045(18) 0.0540(10) Uani 1 1 d . U . . .
H18A H 0.667650 0.104350 0.400397 0.081 Uiso 1 1 calc R U . . .
H18B H 0.545867 0.139976 0.394352 0.081 Uiso 1 1 calc R U . . .
H18C H 0.606203 0.157882 0.448099 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O20 C19 1.332(3) . ?
O20 C21 1.450(3) . ?
O23 C19 1.214(3) . ?
O16 C15 1.350(3) . ?
O16 C17 1.453(3) . ?
O24 C15 1.205(3) . ?
N13 N14 1.400(2) . ?
N13 C19 1.377(3) . ?
N13 B7 1.501(3) . ?
N14 H14 0.8600 . ?
N14 C15 1.368(3) . ?
C5 C1 1.663(3) . ?
C5 C26 1.512(3) . ?
C5 B6 1.696(3) . ?
C5 B4 1.713(3) . ?
C5 B12 1.715(3) . ?
C5 B11 1.715(4) . ?
C1 C25 1.517(3) . ?
C1 B12 1.722(4) . ?
C1 B11 1.720(3) . ?
C1 B9 1.704(4) . ?
C1 B2 1.705(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.487(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.498(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
B7 B6 1.786(4) . ?
B7 B4 1.784(3) . ?
B7 B10 1.789(4) . ?
B7 B8 1.797(4) . ?
B7 B3 1.801(3) . ?
B6 H6 1.1000 . ?
B6 B4 1.775(3) . ?
B6 B10 1.781(4) . ?
B6 B11 1.760(4) . ?
B4 H4 1.1000 . ?
B4 B12 1.760(4) . ?
B4 B3 1.787(4) . ?
B12 H12 1.1000 . ?
B12 B3 1.767(4) . ?
B12 B2 1.771(4) . ?
B10 H10 1.1000 . ?
B10 B8 1.780(4) . ?
B10 B11 1.770(4) . ?
B10 B9 1.774(4) . ?
B8 H8 1.1000 . ?
B8 B3 1.777(4) . ?
B8 B9 1.784(4) . ?
B8 B2 1.773(4) . ?
B3 H3 1.1000 . ?
B3 B2 1.768(4) . ?
B11 H11 1.1000 . ?
B11 B9 1.767(4) . ?
B9 H9 1.1000 . ?
B9 B2 1.767(4) . ?
B2 H2 1.1000 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C19 O20 C21 115.95(18) . . ?
C15 O16 C17 115.04(19) . . ?
N14 N13 B7 117.56(18) . . ?
C19 N13 N14 113.90(18) . . ?
C19 N13 B7 128.53(18) . . ?
N13 N14 H14 121.7 . . ?
C15 N14 N13 116.60(18) . . ?
C15 N14 H14 121.7 . . ?
O20 C19 N13 110.66(18) . . ?
O23 C19 O20 125.0(2) . . ?
O23 C19 N13 124.4(2) . . ?
O16 C15 N14 108.68(19) . . ?
O24 C15 O16 125.2(2) . . ?
O24 C15 N14 126.0(2) . . ?
C1 C5 B6 110.76(18) . . ?
C1 C5 B4 110.70(18) . . ?
C1 C5 B12 61.25(15) . . ?
C1 C5 B11 61.17(15) . . ?
C26 C5 C1 119.0(2) . . ?
C26 C5 B6 120.8(2) . . ?
C26 C5 B4 120.3(2) . . ?
C26 C5 B12 117.4(2) . . ?
C26 C5 B11 118.0(2) . . ?
B6 C5 B4 62.75(14) . . ?
B6 C5 B12 113.43(18) . . ?
B6 C5 B11 62.13(15) . . ?
B4 C5 B12 61.81(15) . . ?
B4 C5 B11 113.74(18) . . ?
B12 C5 B11 113.35(19) . . ?
C5 C1 B12 60.84(14) . . ?
C5 C1 B11 60.90(15) . . ?
C5 C1 B9 110.52(18) . . ?
C5 C1 B2 110.52(18) . . ?
C25 C1 C5 118.1(2) . . ?
C25 C1 B12 116.9(2) . . ?
C25 C1 B11 118.1(2) . . ?
C25 C1 B9 121.9(2) . . ?
C25 C1 B2 121.2(2) . . ?
B11 C1 B12 112.78(18) . . ?
B9 C1 B12 113.44(19) . . ?
B9 C1 B11 62.14(16) . . ?
B9 C1 B2 62.44(16) . . ?
B2 C1 B12 62.24(16) . . ?
B2 C1 B11 113.33(19) . . ?
O16 C17 H17A 110.3 . . ?
O16 C17 H17B 110.3 . . ?
O16 C17 C18 107.3(2) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
O20 C21 H21A 110.4 . . ?
O20 C21 H21B 110.4 . . ?
O20 C21 C22 106.74(19) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N13 B7 B6 117.56(19) . . ?
N13 B7 B4 121.54(19) . . ?
N13 B7 B10 119.60(18) . . ?
N13 B7 B8 125.5(2) . . ?
N13 B7 B3 126.93(19) . . ?
B6 B7 B10 59.77(14) . . ?
B6 B7 B8 106.96(18) . . ?
B6 B7 B3 106.96(17) . . ?
B4 B7 B6 59.63(14) . . ?
B4 B7 B10 107.35(18) . . ?
B4 B7 B8 107.05(17) . . ?
B4 B7 B3 59.80(14) . . ?
B10 B7 B8 59.53(15) . . ?
B10 B7 B3 106.77(18) . . ?
B8 B7 B3 59.20(15) . . ?
C5 B6 B7 106.04(17) . . ?
C5 B6 H6 123.8 . . ?
C5 B6 B4 59.10(14) . . ?
C5 B6 B10 105.72(18) . . ?
C5 B6 B11 59.47(14) . . ?
B7 B6 H6 121.8 . . ?
B4 B6 B7 60.15(14) . . ?
B4 B6 H6 121.4 . . ?
B4 B6 B10 108.11(18) . . ?
B10 B6 B7 60.21(14) . . ?
B10 B6 H6 122.2 . . ?
B11 B6 B7 108.69(18) . . ?
B11 B6 H6 121.1 . . ?
B11 B6 B4 108.60(17) . . ?
B11 B6 B10 59.98(15) . . ?
C5 B4 B7 105.37(17) . . ?
C5 B4 B6 58.15(14) . . ?
C5 B4 H4 124.4 . . ?
C5 B4 B12 59.14(14) . . ?
C5 B4 B3 105.21(18) . . ?
B7 B4 H4 121.7 . . ?
B7 B4 B3 60.55(14) . . ?
B6 B4 B7 60.22(14) . . ?
B6 B4 H4 121.9 . . ?
B6 B4 B3 108.02(18) . . ?
B12 B4 B7 108.44(18) . . ?
B12 B4 B6 107.50(18) . . ?
B12 B4 H4 121.6 . . ?
B12 B4 B3 59.73(15) . . ?
B3 B4 H4 122.2 . . ?
C5 B12 C1 57.91(14) . . ?
C5 B12 B4 59.05(14) . . ?
C5 B12 H12 123.9 . . ?
C5 B12 B3 106.03(17) . . ?
C5 B12 B2 105.14(18) . . ?
C1 B12 B4 105.83(17) . . ?
C1 B12 H12 124.1 . . ?
C1 B12 B3 105.42(19) . . ?
C1 B12 B2 58.43(15) . . ?
B4 B12 H12 121.4 . . ?
B4 B12 B3 60.88(15) . . ?
B4 B12 B2 108.53(18) . . ?
B3 B12 H12 122.3 . . ?
B3 B12 B2 59.97(15) . . ?
B2 B12 H12 122.3 . . ?
B7 B10 H10 121.3 . . ?
B6 B10 B7 60.02(14) . . ?
B6 B10 H10 122.3 . . ?
B8 B10 B7 60.46(15) . . ?
B8 B10 B6 107.89(18) . . ?
B8 B10 H10 121.4 . . ?
B11 B10 B7 108.09(18) . . ?
B11 B10 B6 59.43(15) . . ?
B11 B10 H10 121.9 . . ?
B11 B10 B8 108.12(18) . . ?
B11 B10 B9 59.80(15) . . ?
B9 B10 B7 108.53(18) . . ?
B9 B10 B6 107.22(18) . . ?
B9 B10 H10 121.8 . . ?
B9 B10 B8 60.24(15) . . ?
B7 B8 H8 121.5 . . ?
B10 B8 B7 60.01(14) . . ?
B10 B8 H8 121.9 . . ?
B10 B8 B9 59.70(15) . . ?
B3 B8 B7 60.49(14) . . ?
B3 B8 B10 108.18(18) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 107.57(18) . . ?
B9 B8 B7 107.75(18) . . ?
B9 B8 H8 122.2 . . ?
B2 B8 B7 107.95(18) . . ?
B2 B8 B10 107.41(19) . . ?
B2 B8 H8 122.1 . . ?
B2 B8 B3 59.74(15) . . ?
B2 B8 B9 59.57(15) . . ?
B7 B3 H3 121.8 . . ?
B4 B3 B7 59.65(14) . . ?
B4 B3 H3 122.3 . . ?
B12 B3 B7 107.43(18) . . ?
B12 B3 B4 59.38(15) . . ?
B12 B3 B8 108.06(19) . . ?
B12 B3 H3 122.0 . . ?
B12 B3 B2 60.14(15) . . ?
B8 B3 B7 60.30(14) . . ?
B8 B3 B4 107.80(18) . . ?
B8 B3 H3 121.5 . . ?
B2 B3 B7 108.02(19) . . ?
B2 B3 B4 107.48(19) . . ?
B2 B3 B8 60.03(15) . . ?
B2 B3 H3 121.7 . . ?
C5 B11 C1 57.93(14) . . ?
C5 B11 B6 58.40(14) . . ?
C5 B11 B10 105.38(18) . . ?
C5 B11 H11 124.2 . . ?
C5 B11 B9 105.25(19) . . ?
C1 B11 B6 105.20(18) . . ?
C1 B11 B10 105.23(19) . . ?
C1 B11 H11 124.2 . . ?
C1 B11 B9 58.49(15) . . ?
B6 B11 B10 60.60(15) . . ?
B6 B11 H11 121.9 . . ?
B6 B11 B9 108.47(19) . . ?
B10 B11 H11 122.5 . . ?
B9 B11 B10 60.21(16) . . ?
B9 B11 H11 122.0 . . ?
C1 B9 B10 105.73(19) . . ?
C1 B9 B8 105.47(19) . . ?
C1 B9 B11 59.37(15) . . ?
C1 B9 H9 123.9 . . ?
C1 B9 B2 58.82(15) . . ?
B10 B9 B8 60.05(15) . . ?
B10 B9 H9 122.1 . . ?
B8 B9 H9 122.2 . . ?
B11 B9 B10 59.99(15) . . ?
B11 B9 B8 108.12(19) . . ?
B11 B9 H9 121.3 . . ?
B11 B9 B2 108.1(2) . . ?
B2 B9 B10 108.0(2) . . ?
B2 B9 B8 59.92(16) . . ?
B2 B9 H9 121.6 . . ?
C1 B2 B12 59.33(15) . . ?
C1 B2 B8 105.86(18) . . ?
C1 B2 B3 106.06(19) . . ?
C1 B2 B9 58.74(15) . . ?
C1 B2 H2 123.8 . . ?
B12 B2 B8 108.04(18) . . ?
B12 B2 H2 121.6 . . ?
B8 B2 H2 122.0 . . ?
B3 B2 B12 59.89(15) . . ?
B3 B2 B8 60.24(15) . . ?
B3 B2 H2 121.8 . . ?
B9 B2 B12 108.05(19) . . ?
B9 B2 B8 60.50(16) . . ?
B9 B2 B3 108.70(19) . . ?
B9 B2 H2 121.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
N13 N14 C15 O16 165.66(19) . . . . ?
N13 N14 C15 O24 -16.8(3) . . . . ?
N13 B7 B6 C5 150.85(19) . . . . ?
N13 B7 B6 B4 112.2(2) . . . . ?
N13 B7 B6 B10 -109.9(2) . . . . ?
N13 B7 B6 B11 -146.58(19) . . . . ?
N13 B7 B4 C5 -143.7(2) . . . . ?
N13 B7 B4 B6 -105.6(2) . . . . ?
N13 B7 B4 B12 154.3(2) . . . . ?
N13 B7 B4 B3 117.3(2) . . . . ?
N13 B7 B10 B6 106.5(2) . . . . ?
N13 B7 B10 B8 -116.2(2) . . . . ?
N13 B7 B10 B11 142.8(2) . . . . ?
N13 B7 B10 B9 -153.8(2) . . . . ?
N13 B7 B8 B10 106.5(2) . . . . ?
N13 B7 B8 B3 -115.7(2) . . . . ?
N13 B7 B8 B9 143.7(2) . . . . ?
N13 B7 B8 B2 -153.3(2) . . . . ?
N13 B7 B3 B4 -108.6(3) . . . . ?
N13 B7 B3 B12 -145.3(2) . . . . ?
N13 B7 B3 B8 113.5(3) . . . . ?
N13 B7 B3 B2 151.2(2) . . . . ?
N14 N13 C19 O20 -177.07(18) . . . . ?
N14 N13 C19 O23 1.9(3) . . . . ?
N14 N13 B7 B6 52.5(3) . . . . ?
N14 N13 B7 B4 122.1(2) . . . . ?
N14 N13 B7 B10 -16.6(3) . . . . ?
N14 N13 B7 B8 -88.4(3) . . . . ?
N14 N13 B7 B3 -163.9(2) . . . . ?
C19 O20 C21 C22 179.2(2) . . . . ?
C19 N13 N14 C15 -77.4(3) . . . . ?
C19 N13 B7 B6 -128.8(2) . . . . ?
C19 N13 B7 B4 -59.3(3) . . . . ?
C19 N13 B7 B10 162.1(2) . . . . ?
C19 N13 B7 B8 90.2(3) . . . . ?
C19 N13 B7 B3 14.7(4) . . . . ?
C15 O16 C17 C18 174.2(3) . . . . ?
C5 C1 B12 B4 36.03(17) . . . . ?
C5 C1 B12 B3 99.51(18) . . . . ?
C5 C1 B12 B2 138.35(18) . . . . ?
C5 C1 B11 B6 -35.80(17) . . . . ?
C5 C1 B11 B10 -98.85(19) . . . . ?
C5 C1 B11 B9 -138.43(19) . . . . ?
C5 C1 B9 B10 -1.3(2) . . . . ?
C5 C1 B9 B8 -63.9(2) . . . . ?
C5 C1 B9 B11 38.25(18) . . . . ?
C5 C1 B9 B2 -103.1(2) . . . . ?
C5 C1 B2 B12 -38.29(17) . . . . ?
C5 C1 B2 B8 63.6(2) . . . . ?
C5 C1 B2 B3 0.7(2) . . . . ?
C5 C1 B2 B9 103.1(2) . . . . ?
C5 B6 B4 B7 -135.64(19) . . . . ?
C5 B6 B4 B12 -34.00(17) . . . . ?
C5 B6 B4 B3 -97.06(19) . . . . ?
C5 B6 B10 B7 99.77(18) . . . . ?
C5 B6 B10 B8 61.4(2) . . . . ?
C5 B6 B10 B11 -39.45(17) . . . . ?
C5 B6 B10 B9 -2.1(2) . . . . ?
C5 B6 B11 C1 35.60(17) . . . . ?
C5 B6 B11 B10 134.76(19) . . . . ?
C5 B6 B11 B9 96.9(2) . . . . ?
C5 B4 B12 C1 -35.52(17) . . . . ?
C5 B4 B12 B3 -134.64(19) . . . . ?
C5 B4 B12 B2 -96.9(2) . . . . ?
C5 B4 B3 B7 -99.32(18) . . . . ?
C5 B4 B3 B12 39.27(16) . . . . ?
C5 B4 B3 B8 -61.6(2) . . . . ?
C5 B4 B3 B2 1.7(2) . . . . ?
C5 B12 B3 B7 -2.7(2) . . . . ?
C5 B12 B3 B4 -39.42(17) . . . . ?
C5 B12 B3 B8 61.0(2) . . . . ?
C5 B12 B3 B2 98.5(2) . . . . ?
C5 B12 B2 C1 35.68(16) . . . . ?
C5 B12 B2 B8 -62.4(2) . . . . ?
C5 B12 B2 B3 -100.03(18) . . . . ?
C5 B12 B2 B9 1.6(2) . . . . ?
C5 B11 B9 C1 -35.65(17) . . . . ?
C5 B11 B9 B10 99.25(19) . . . . ?
C5 B11 B9 B8 62.0(2) . . . . ?
C5 B11 B9 B2 -1.5(2) . . . . ?
C1 C5 B6 B7 64.2(2) . . . . ?
C1 C5 B6 B4 103.3(2) . . . . ?
C1 C5 B6 B10 1.3(2) . . . . ?
C1 C5 B6 B11 -38.39(18) . . . . ?
C1 C5 B4 B7 -64.4(2) . . . . ?
C1 C5 B4 B6 -103.39(19) . . . . ?
C1 C5 B4 B12 38.20(17) . . . . ?
C1 C5 B4 B3 -1.4(2) . . . . ?
C1 C5 B12 B4 -138.72(19) . . . . ?
C1 C5 B12 B3 -98.4(2) . . . . ?
C1 C5 B12 B2 -35.91(16) . . . . ?
C1 C5 B11 B6 138.48(19) . . . . ?
C1 C5 B11 B10 98.6(2) . . . . ?
C1 C5 B11 B9 35.90(17) . . . . ?
C1 B12 B3 B7 -63.1(2) . . . . ?
C1 B12 B3 B4 -99.80(19) . . . . ?
C1 B12 B3 B8 0.6(2) . . . . ?
C1 B12 B3 B2 38.11(17) . . . . ?
C1 B12 B2 B8 -98.1(2) . . . . ?
C1 B12 B2 B3 -135.70(18) . . . . ?
C1 B12 B2 B9 -34.12(17) . . . . ?
C1 B11 B9 B10 134.90(19) . . . . ?
C1 B11 B9 B8 97.6(2) . . . . ?
C1 B11 B9 B2 34.20(17) . . . . ?
C1 B9 B2 B12 34.36(17) . . . . ?
C1 B9 B2 B8 135.29(19) . . . . ?
C1 B9 B2 B3 97.8(2) . . . . ?
C17 O16 C15 O24 1.4(3) . . . . ?
C17 O16 C15 N14 179.0(2) . . . . ?
C21 O20 C19 O23 2.7(3) . . . . ?
C21 O20 C19 N13 -178.3(2) . . . . ?
C26 C5 C1 C25 0.4(3) . . . . ?
C26 C5 C1 B12 107.2(2) . . . . ?
C26 C5 C1 B11 -107.9(2) . . . . ?
C26 C5 C1 B9 -146.7(2) . . . . ?
C26 C5 C1 B2 146.1(2) . . . . ?
C26 C5 B6 B7 -149.8(2) . . . . ?
C26 C5 B6 B4 -110.7(3) . . . . ?
C26 C5 B6 B10 147.3(2) . . . . ?
C26 C5 B6 B11 107.6(3) . . . . ?
C26 C5 B4 B7 150.5(2) . . . . ?
C26 C5 B4 B6 111.5(2) . . . . ?
C26 C5 B4 B12 -106.9(2) . . . . ?
C26 C5 B4 B3 -146.5(2) . . . . ?
C26 C5 B12 C1 -109.8(2) . . . . ?
C26 C5 B12 B4 111.5(3) . . . . ?
C26 C5 B12 B3 151.8(2) . . . . ?
C26 C5 B12 B2 -145.7(2) . . . . ?
C26 C5 B11 C1 109.5(2) . . . . ?
C26 C5 B11 B6 -112.0(2) . . . . ?
C26 C5 B11 B10 -151.9(2) . . . . ?
C26 C5 B11 B9 145.4(2) . . . . ?
C25 C1 B12 C5 108.8(2) . . . . ?
C25 C1 B12 B4 144.8(2) . . . . ?
C25 C1 B12 B3 -151.7(2) . . . . ?
C25 C1 B12 B2 -112.9(2) . . . . ?
C25 C1 B11 C5 -108.3(2) . . . . ?
C25 C1 B11 B6 -144.1(2) . . . . ?
C25 C1 B11 B10 152.8(2) . . . . ?
C25 C1 B11 B9 113.3(3) . . . . ?
C25 C1 B9 B10 -146.9(2) . . . . ?
C25 C1 B9 B8 150.5(2) . . . . ?
C25 C1 B9 B11 -107.3(3) . . . . ?
C25 C1 B9 B2 111.3(3) . . . . ?
C25 C1 B2 B12 106.2(3) . . . . ?
C25 C1 B2 B8 -151.9(2) . . . . ?
C25 C1 B2 B3 145.2(2) . . . . ?
C25 C1 B2 B9 -112.4(3) . . . . ?
B7 N13 N14 C15 101.4(2) . . . . ?
B7 N13 C19 O20 4.3(3) . . . . ?
B7 N13 C19 O23 -176.7(2) . . . . ?
B7 B6 B4 C5 135.64(19) . . . . ?
B7 B6 B4 B12 101.6(2) . . . . ?
B7 B6 B4 B3 38.58(17) . . . . ?
B7 B6 B10 B8 -38.34(17) . . . . ?
B7 B6 B10 B11 -139.22(18) . . . . ?
B7 B6 B10 B9 -101.85(19) . . . . ?
B7 B6 B11 C5 -98.01(18) . . . . ?
B7 B6 B11 C1 -62.4(2) . . . . ?
B7 B6 B11 B10 36.76(16) . . . . ?
B7 B6 B11 B9 -1.1(2) . . . . ?
B7 B4 B12 C5 97.25(19) . . . . ?
B7 B4 B12 C1 61.7(2) . . . . ?
B7 B4 B12 B3 -37.38(17) . . . . ?
B7 B4 B12 B2 0.3(2) . . . . ?
B7 B4 B3 B12 138.59(19) . . . . ?
B7 B4 B3 B8 37.73(17) . . . . ?
B7 B4 B3 B2 101.0(2) . . . . ?
B7 B10 B8 B3 -38.00(17) . . . . ?
B7 B10 B8 B9 -138.14(19) . . . . ?
B7 B10 B8 B2 -101.1(2) . . . . ?
B7 B10 B11 C5 2.3(2) . . . . ?
B7 B10 B11 C1 62.6(2) . . . . ?
B7 B10 B11 B6 -36.53(17) . . . . ?
B7 B10 B11 B9 101.3(2) . . . . ?
B7 B10 B9 C1 -61.3(2) . . . . ?
B7 B10 B9 B8 37.76(18) . . . . ?
B7 B10 B9 B11 -100.6(2) . . . . ?
B7 B10 B9 B2 0.4(3) . . . . ?
B7 B8 B3 B4 -37.43(17) . . . . ?
B7 B8 B3 B12 -100.18(19) . . . . ?
B7 B8 B3 B2 -137.74(19) . . . . ?
B7 B8 B9 C1 62.2(2) . . . . ?
B7 B8 B9 B10 -37.36(17) . . . . ?
B7 B8 B9 B11 -0.1(2) . . . . ?
B7 B8 B9 B2 100.8(2) . . . . ?
B7 B8 B2 C1 -61.8(2) . . . . ?
B7 B8 B2 B12 0.5(3) . . . . ?
B7 B8 B2 B3 37.97(18) . . . . ?
B7 B8 B2 B9 -100.4(2) . . . . ?
B7 B3 B2 C1 61.5(2) . . . . ?
B7 B3 B2 B12 100.2(2) . . . . ?
B7 B3 B2 B8 -37.90(17) . . . . ?
B7 B3 B2 B9 -0.3(3) . . . . ?
B6 C5 C1 C25 147.1(2) . . . . ?
B6 C5 C1 B12 -106.1(2) . . . . ?
B6 C5 C1 B11 38.80(18) . . . . ?
B6 C5 C1 B9 0.0(3) . . . . ?
B6 C5 C1 B2 -67.2(2) . . . . ?
B6 C5 B4 B7 39.01(16) . . . . ?
B6 C5 B4 B12 141.59(19) . . . . ?
B6 C5 B4 B3 102.03(19) . . . . ?
B6 C5 B12 C1 101.7(2) . . . . ?
B6 C5 B12 B4 -37.01(19) . . . . ?
B6 C5 B12 B3 3.3(3) . . . . ?
B6 C5 B12 B2 65.8(2) . . . . ?
B6 C5 B11 C1 -138.48(19) . . . . ?
B6 C5 B11 B10 -39.91(17) . . . . ?
B6 C5 B11 B9 -102.6(2) . . . . ?
B6 B7 B4 C5 -38.02(16) . . . . ?
B6 B7 B4 B12 -100.0(2) . . . . ?
B6 B7 B4 B3 -137.08(19) . . . . ?
B6 B7 B10 B8 137.28(18) . . . . ?
B6 B7 B10 B11 36.27(17) . . . . ?
B6 B7 B10 B9 99.6(2) . . . . ?
B6 B7 B8 B10 -37.80(16) . . . . ?
B6 B7 B8 B3 99.98(18) . . . . ?
B6 B7 B8 B9 -0.6(2) . . . . ?
B6 B7 B8 B2 62.3(2) . . . . ?
B6 B7 B3 B4 37.90(17) . . . . ?
B6 B7 B3 B12 1.3(2) . . . . ?
B6 B7 B3 B8 -99.98(19) . . . . ?
B6 B7 B3 B2 -62.2(2) . . . . ?
B6 B4 B12 C5 33.60(17) . . . . ?
B6 B4 B12 C1 -1.9(2) . . . . ?
B6 B4 B12 B3 -101.0(2) . . . . ?
B6 B4 B12 B2 -63.3(2) . . . . ?
B6 B4 B3 B7 -38.43(17) . . . . ?
B6 B4 B3 B12 100.2(2) . . . . ?
B6 B4 B3 B8 -0.7(2) . . . . ?
B6 B4 B3 B2 62.6(2) . . . . ?
B6 B10 B8 B7 38.14(16) . . . . ?
B6 B10 B8 B3 0.1(2) . . . . ?
B6 B10 B8 B9 -100.0(2) . . . . ?
B6 B10 B8 B2 -62.9(2) . . . . ?
B6 B10 B11 C5 38.84(16) . . . . ?
B6 B10 B11 C1 99.12(19) . . . . ?
B6 B10 B11 B9 137.87(19) . . . . ?
B6 B10 B9 C1 2.1(2) . . . . ?
B6 B10 B9 B8 101.15(19) . . . . ?
B6 B10 B9 B11 -37.20(18) . . . . ?
B6 B10 B9 B2 63.8(2) . . . . ?
B6 B11 B9 C1 -96.86(19) . . . . ?
B6 B11 B9 B10 38.04(17) . . . . ?
B6 B11 B9 B8 0.7(2) . . . . ?
B6 B11 B9 B2 -62.7(2) . . . . ?
B4 C5 C1 C25 -145.3(2) . . . . ?
B4 C5 C1 B12 -38.44(17) . . . . ?
B4 C5 C1 B11 106.46(19) . . . . ?
B4 C5 C1 B9 67.7(2) . . . . ?
B4 C5 C1 B2 0.5(2) . . . . ?
B4 C5 B6 B7 -39.13(17) . . . . ?
B4 C5 B6 B10 -101.99(19) . . . . ?
B4 C5 B6 B11 -141.68(19) . . . . ?
B4 C5 B12 C1 138.72(19) . . . . ?
B4 C5 B12 B3 40.30(18) . . . . ?
B4 C5 B12 B2 102.81(19) . . . . ?
B4 C5 B11 C1 -101.5(2) . . . . ?
B4 C5 B11 B6 37.03(18) . . . . ?
B4 C5 B11 B10 -2.9(3) . . . . ?
B4 C5 B11 B9 -65.6(2) . . . . ?
B4 B7 B6 C5 38.63(16) . . . . ?
B4 B7 B6 B10 137.85(18) . . . . ?
B4 B7 B6 B11 101.20(19) . . . . ?
B4 B7 B10 B6 -37.34(16) . . . . ?
B4 B7 B10 B8 99.94(18) . . . . ?
B4 B7 B10 B11 -1.1(2) . . . . ?
B4 B7 B10 B9 62.3(2) . . . . ?
B4 B7 B8 B10 -100.45(19) . . . . ?
B4 B7 B8 B3 37.32(17) . . . . ?
B4 B7 B8 B9 -63.2(2) . . . . ?
B4 B7 B8 B2 -0.3(2) . . . . ?
B4 B7 B3 B12 -36.63(18) . . . . ?
B4 B7 B3 B8 -137.88(19) . . . . ?
B4 B7 B3 B2 -100.1(2) . . . . ?
B4 B6 B10 B7 37.76(16) . . . . ?
B4 B6 B10 B8 -0.6(2) . . . . ?
B4 B6 B10 B11 -101.46(19) . . . . ?
B4 B6 B10 B9 -64.1(2) . . . . ?
B4 B6 B11 C5 -34.15(17) . . . . ?
B4 B6 B11 C1 1.4(2) . . . . ?
B4 B6 B11 B10 100.61(19) . . . . ?
B4 B6 B11 B9 62.8(2) . . . . ?
B4 B12 B3 B7 36.75(17) . . . . ?
B4 B12 B3 B8 100.40(19) . . . . ?
B4 B12 B3 B2 137.91(19) . . . . ?
B4 B12 B2 C1 97.57(19) . . . . ?
B4 B12 B2 B8 -0.5(3) . . . . ?
B4 B12 B2 B3 -38.14(18) . . . . ?
B4 B12 B2 B9 63.5(2) . . . . ?
B4 B3 B2 C1 -1.5(2) . . . . ?
B4 B3 B2 B12 37.21(17) . . . . ?
B4 B3 B2 B8 -100.86(19) . . . . ?
B4 B3 B2 B9 -63.3(2) . . . . ?
B12 C5 C1 C25 -106.9(2) . . . . ?
B12 C5 C1 B11 144.89(19) . . . . ?
B12 C5 C1 B9 106.1(2) . . . . ?
B12 C5 C1 B2 38.90(18) . . . . ?
B12 C5 B6 B7 -2.5(3) . . . . ?
B12 C5 B6 B4 36.64(19) . . . . ?
B12 C5 B6 B10 -65.4(2) . . . . ?
B12 C5 B6 B11 -105.0(2) . . . . ?
B12 C5 B4 B7 -102.58(19) . . . . ?
B12 C5 B4 B6 -141.59(19) . . . . ?
B12 C5 B4 B3 -39.56(17) . . . . ?
B12 C5 B11 C1 -33.31(18) . . . . ?
B12 C5 B11 B6 105.2(2) . . . . ?
B12 C5 B11 B10 65.3(2) . . . . ?
B12 C5 B11 B9 2.6(2) . . . . ?
B12 C1 B11 C5 33.01(19) . . . . ?
B12 C1 B11 B6 -2.8(3) . . . . ?
B12 C1 B11 B10 -65.8(2) . . . . ?
B12 C1 B11 B9 -105.4(2) . . . . ?
B12 C1 B9 B10 64.8(2) . . . . ?
B12 C1 B9 B8 2.2(2) . . . . ?
B12 C1 B9 B11 104.4(2) . . . . ?
B12 C1 B9 B2 -36.99(18) . . . . ?
B12 C1 B2 B8 101.9(2) . . . . ?
B12 C1 B2 B3 38.95(17) . . . . ?
B12 C1 B2 B9 141.40(19) . . . . ?
B12 B4 B3 B7 -138.59(19) . . . . ?
B12 B4 B3 B8 -100.9(2) . . . . ?
B12 B4 B3 B2 -37.54(17) . . . . ?
B12 B3 B2 C1 -38.69(17) . . . . ?
B12 B3 B2 B8 -138.06(19) . . . . ?
B12 B3 B2 B9 -100.5(2) . . . . ?
B10 B7 B6 C5 -99.22(19) . . . . ?
B10 B7 B6 B4 -137.85(18) . . . . ?
B10 B7 B6 B11 -36.66(17) . . . . ?
B10 B7 B4 C5 -0.6(2) . . . . ?
B10 B7 B4 B6 37.40(17) . . . . ?
B10 B7 B4 B12 -62.6(2) . . . . ?
B10 B7 B4 B3 -99.67(19) . . . . ?
B10 B7 B8 B3 137.78(19) . . . . ?
B10 B7 B8 B9 37.23(17) . . . . ?
B10 B7 B8 B2 100.1(2) . . . . ?
B10 B7 B3 B4 100.65(19) . . . . ?
B10 B7 B3 B12 64.0(2) . . . . ?
B10 B7 B3 B8 -37.23(17) . . . . ?
B10 B7 B3 B2 0.6(2) . . . . ?
B10 B6 B4 C5 97.85(19) . . . . ?
B10 B6 B4 B7 -37.79(16) . . . . ?
B10 B6 B4 B12 63.8(2) . . . . ?
B10 B6 B4 B3 0.8(2) . . . . ?
B10 B6 B11 C5 -134.76(19) . . . . ?
B10 B6 B11 C1 -99.2(2) . . . . ?
B10 B6 B11 B9 -37.86(17) . . . . ?
B10 B8 B3 B7 37.78(17) . . . . ?
B10 B8 B3 B4 0.3(2) . . . . ?
B10 B8 B3 B12 -62.4(2) . . . . ?
B10 B8 B3 B2 -100.0(2) . . . . ?
B10 B8 B9 C1 99.5(2) . . . . ?
B10 B8 B9 B11 37.27(17) . . . . ?
B10 B8 B9 B2 138.2(2) . . . . ?
B10 B8 B2 C1 1.6(3) . . . . ?
B10 B8 B2 B12 63.8(2) . . . . ?
B10 B8 B2 B3 101.3(2) . . . . ?
B10 B8 B2 B9 -37.13(18) . . . . ?
B10 B11 B9 C1 -134.90(19) . . . . ?
B10 B11 B9 B8 -37.29(17) . . . . ?
B10 B11 B9 B2 -100.7(2) . . . . ?
B10 B9 B2 C1 -97.9(2) . . . . ?
B10 B9 B2 B12 -63.5(2) . . . . ?
B10 B9 B2 B8 37.42(18) . . . . ?
B10 B9 B2 B3 0.0(3) . . . . ?
B8 B7 B6 C5 -61.5(2) . . . . ?
B8 B7 B6 B4 -100.17(18) . . . . ?
B8 B7 B6 B10 37.69(16) . . . . ?
B8 B7 B6 B11 1.0(2) . . . . ?
B8 B7 B4 C5 62.0(2) . . . . ?
B8 B7 B4 B6 100.02(19) . . . . ?
B8 B7 B4 B12 0.0(2) . . . . ?
B8 B7 B4 B3 -37.06(17) . . . . ?
B8 B7 B10 B6 -137.28(18) . . . . ?
B8 B7 B10 B11 -101.0(2) . . . . ?
B8 B7 B10 B9 -37.66(18) . . . . ?
B8 B7 B3 B4 137.88(19) . . . . ?
B8 B7 B3 B12 101.2(2) . . . . ?
B8 B7 B3 B2 37.78(18) . . . . ?
B8 B10 B11 C5 -61.7(2) . . . . ?
B8 B10 B11 C1 -1.4(2) . . . . ?
B8 B10 B11 B6 -100.50(19) . . . . ?
B8 B10 B11 B9 37.37(18) . . . . ?
B8 B10 B9 C1 -99.1(2) . . . . ?
B8 B10 B9 B11 -138.35(19) . . . . ?
B8 B10 B9 B2 -37.36(19) . . . . ?
B8 B3 B2 C1 99.4(2) . . . . ?
B8 B3 B2 B12 138.06(19) . . . . ?
B8 B3 B2 B9 37.58(19) . . . . ?
B8 B9 B2 C1 -135.29(19) . . . . ?
B8 B9 B2 B12 -100.9(2) . . . . ?
B8 B9 B2 B3 -37.47(18) . . . . ?
B3 B7 B6 C5 0.7(2) . . . . ?
B3 B7 B6 B4 -37.98(17) . . . . ?
B3 B7 B6 B10 99.87(19) . . . . ?
B3 B7 B6 B11 63.2(2) . . . . ?
B3 B7 B4 C5 99.05(19) . . . . ?
B3 B7 B4 B6 137.08(19) . . . . ?
B3 B7 B4 B12 37.03(17) . . . . ?
B3 B7 B10 B6 -100.20(19) . . . . ?
B3 B7 B10 B8 37.08(17) . . . . ?
B3 B7 B10 B11 -63.9(2) . . . . ?
B3 B7 B10 B9 -0.6(2) . . . . ?
B3 B7 B8 B10 -137.78(19) . . . . ?
B3 B7 B8 B9 -100.5(2) . . . . ?
B3 B7 B8 B2 -37.63(18) . . . . ?
B3 B4 B12 C5 134.64(19) . . . . ?
B3 B4 B12 C1 99.1(2) . . . . ?
B3 B4 B12 B2 37.73(18) . . . . ?
B3 B12 B2 C1 135.70(18) . . . . ?
B3 B12 B2 B8 37.60(18) . . . . ?
B3 B12 B2 B9 101.6(2) . . . . ?
B3 B8 B9 C1 -1.7(2) . . . . ?
B3 B8 B9 B10 -101.2(2) . . . . ?
B3 B8 B9 B11 -63.9(2) . . . . ?
B3 B8 B9 B2 36.97(18) . . . . ?
B3 B8 B2 C1 -99.7(2) . . . . ?
B3 B8 B2 B12 -37.44(18) . . . . ?
B3 B8 B2 B9 -138.4(2) . . . . ?
B11 C5 C1 C25 108.3(2) . . . . ?
B11 C5 C1 B12 -144.89(19) . . . . ?
B11 C5 C1 B9 -38.78(19) . . . . ?
B11 C5 C1 B2 -106.0(2) . . . . ?
B11 C5 B6 B7 102.6(2) . . . . ?
B11 C5 B6 B4 141.68(19) . . . . ?
B11 C5 B6 B10 39.69(17) . . . . ?
B11 C5 B4 B7 2.2(2) . . . . ?
B11 C5 B4 B6 -36.78(18) . . . . ?
B11 C5 B4 B12 104.8(2) . . . . ?
B11 C5 B4 B3 65.2(2) . . . . ?
B11 C5 B12 C1 33.28(18) . . . . ?
B11 C5 B12 B4 -105.4(2) . . . . ?
B11 C5 B12 B3 -65.1(2) . . . . ?
B11 C5 B12 B2 -2.6(2) . . . . ?
B11 C1 B12 C5 -33.03(18) . . . . ?
B11 C1 B12 B4 3.0(3) . . . . ?
B11 C1 B12 B3 66.5(2) . . . . ?
B11 C1 B12 B2 105.3(2) . . . . ?
B11 C1 B9 B10 -39.59(18) . . . . ?
B11 C1 B9 B8 -102.2(2) . . . . ?
B11 C1 B9 B2 -141.4(2) . . . . ?
B11 C1 B2 B12 -104.5(2) . . . . ?
B11 C1 B2 B8 -2.6(3) . . . . ?
B11 C1 B2 B3 -65.5(2) . . . . ?
B11 C1 B2 B9 36.95(19) . . . . ?
B11 B6 B4 C5 34.30(18) . . . . ?
B11 B6 B4 B7 -101.3(2) . . . . ?
B11 B6 B4 B12 0.3(2) . . . . ?
B11 B6 B4 B3 -62.8(2) . . . . ?
B11 B6 B10 B7 139.22(18) . . . . ?
B11 B6 B10 B8 100.88(19) . . . . ?
B11 B6 B10 B9 37.37(18) . . . . ?
B11 B10 B8 B7 101.0(2) . . . . ?
B11 B10 B8 B3 63.0(2) . . . . ?
B11 B10 B8 B9 -37.18(18) . . . . ?
B11 B10 B8 B2 -0.1(3) . . . . ?
B11 B10 B9 C1 39.29(17) . . . . ?
B11 B10 B9 B8 138.35(19) . . . . ?
B11 B10 B9 B2 101.0(2) . . . . ?
B11 B9 B2 C1 -34.43(18) . . . . ?
B11 B9 B2 B12 -0.1(2) . . . . ?
B11 B9 B2 B8 100.9(2) . . . . ?
B11 B9 B2 B3 63.4(2) . . . . ?
B9 C1 B12 C5 -101.3(2) . . . . ?
B9 C1 B12 B4 -65.3(2) . . . . ?
B9 C1 B12 B3 -1.8(2) . . . . ?
B9 C1 B12 B2 37.07(18) . . . . ?
B9 C1 B11 C5 138.43(19) . . . . ?
B9 C1 B11 B6 102.6(2) . . . . ?
B9 C1 B11 B10 39.58(18) . . . . ?
B9 C1 B2 B12 -141.40(19) . . . . ?
B9 C1 B2 B8 -39.53(18) . . . . ?
B9 C1 B2 B3 -102.5(2) . . . . ?
B9 B10 B8 B7 138.14(19) . . . . ?
B9 B10 B8 B3 100.1(2) . . . . ?
B9 B10 B8 B2 37.07(18) . . . . ?
B9 B10 B11 C5 -99.0(2) . . . . ?
B9 B10 B11 C1 -38.75(18) . . . . ?
B9 B10 B11 B6 -137.87(19) . . . . ?
B9 B8 B3 B7 100.85(19) . . . . ?
B9 B8 B3 B4 63.4(2) . . . . ?
B9 B8 B3 B12 0.7(2) . . . . ?
B9 B8 B3 B2 -36.89(18) . . . . ?
B9 B8 B2 C1 38.69(18) . . . . ?
B9 B8 B2 B12 101.0(2) . . . . ?
B9 B8 B2 B3 138.4(2) . . . . ?
B2 C1 B12 C5 -138.35(18) . . . . ?
B2 C1 B12 B4 -102.3(2) . . . . ?
B2 C1 B12 B3 -38.84(17) . . . . ?
B2 C1 B11 C5 101.4(2) . . . . ?
B2 C1 B11 B6 65.6(2) . . . . ?
B2 C1 B11 B10 2.5(3) . . . . ?
B2 C1 B11 B9 -37.1(2) . . . . ?
B2 C1 B9 B10 101.8(2) . . . . ?
B2 C1 B9 B8 39.17(17) . . . . ?
B2 C1 B9 B11 141.4(2) . . . . ?
B2 B12 B3 B7 -101.2(2) . . . . ?
B2 B12 B3 B4 -137.91(19) . . . . ?
B2 B12 B3 B8 -37.51(17) . . . . ?
B2 B8 B3 B7 137.74(19) . . . . ?
B2 B8 B3 B4 100.3(2) . . . . ?
B2 B8 B3 B12 37.56(17) . . . . ?
B2 B8 B9 C1 -38.64(17) . . . . ?
B2 B8 B9 B10 -138.2(2) . . . . ?
B2 B8 B9 B11 -100.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.639
