# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2426834'
loop_
_audit_author_name
_audit_author_address
'Hou-Ji Cao'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H24 B10 O'
_chemical_formula_sum            'C17 H24 B10 O'
_chemical_formula_weight         352.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B1 C1 N1 O1'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2082(11)
_cell_length_b                   10.3206(9)
_cell_length_c                   10.8736(9)
_cell_angle_alpha                95.963(7)
_cell_angle_beta                 114.424(10)
_cell_angle_gamma                96.569(8)
_cell_volume                     1021.64(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5290
_cell_measurement_theta_min      4.5280
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90114
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.002
_diffrn_reflns_theta_min         4.374
_diffrn_ambient_temperature      293(2)
_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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -19.00   1.00    2.10    --  -35.62 -52.00  75.00   84
  2  ω    -52.00  32.00   1.00    2.10    --  -35.62  52.00-140.00   84
  3  ω     19.00 103.00   1.00    2.10    --   35.62  52.00-140.00   84
  4  ω    -32.00  52.00   1.00    2.10    --   35.62 -52.00  75.00   84
  5  ω     90.00 175.00   1.00    8.41    --  107.12  52.00-140.00   85
  6  ω     39.00 124.00   1.00    8.41    --  107.12 -52.00  75.00   85
  7  ω      9.00 103.00   1.00    2.10    --   35.62  77.00 120.00   94
  8  ω      1.00  75.00   1.00    2.10    --   35.62 -99.00 120.00   74
  9  ω      1.00  75.00   1.00    2.10    --   35.62 -99.00 -60.00   74
 10  ω    -36.00  65.00   1.00    2.10    --   35.62 -19.00-150.00  101
 11  ω    -32.00  62.00   1.00    2.10    --   35.62 -77.00   0.00   94
 12  ω      1.00  75.00   1.00    2.10    --   35.62 -99.00 -90.00   74
 13  ω     57.00 108.00   1.00    2.10    --   35.62 178.00 -90.00   51
 14  ω     37.00 113.00   1.00    8.41    --  107.12-111.00  60.00   76
 15  ω     97.00 177.00   1.00    8.41    --  107.12  30.00 120.00   80
 16  ω     43.00  84.00   1.00    8.41    --  107.12 -95.00  60.00   41
 17  ω     72.00 113.00   1.00    8.41    --  107.12-111.00 120.00   41
 18  ω     43.00  71.00   1.00    8.41    --  107.12-111.00 120.00   28
 19  ω     58.00 117.00   1.00    8.41    --  107.12 -61.00-150.00   59
 20  ω     70.00 110.00   1.00    8.41    --  107.12 -95.00-150.00   40
 21  ω     89.00 171.00   1.00    8.41    --  107.12  61.00-180.00   82
 22  ω     59.00 123.00   1.00    8.41    --  107.12 -61.00 120.00   64
 23  ω     86.00 113.00   1.00    8.41    --  107.12 178.00  60.00   27
 24  ω    125.00 150.00   1.00    8.41    --  107.12 178.00  60.00   25
 25  ω     90.00 170.00   1.00    8.41    --  107.12  61.00 150.00   80
 26  ω     66.00  93.00   1.00    8.41    --  107.12 -95.00-180.00   27
 27  ω     45.00 124.00   1.00    8.41    --  107.12 -30.00-180.00   79
 28  ω    122.00 149.00   1.00    8.41    --  107.12 111.00-120.00   27
 29  ω     78.00 142.00   1.00    8.41    --  107.12 178.00  90.00   64
;
_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      0.1562538000
_diffrn_orient_matrix_UB_12      0.0802263000
_diffrn_orient_matrix_UB_13      0.0649220000
_diffrn_orient_matrix_UB_21      0.0201794000
_diffrn_orient_matrix_UB_22      -0.0515024000
_diffrn_orient_matrix_UB_23      -0.1280895000
_diffrn_orient_matrix_UB_31      -0.0592032000
_diffrn_orient_matrix_UB_32      0.1189002000
_diffrn_orient_matrix_UB_33      -0.0654746000
_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                2845
_reflns_number_total             3893
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.104
_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)+(0.0942P)²+0.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.5588(3) 0.5147(2) 0.3157(3) 0.0809(7) Uani 1 1 d . . . . .
C1 C 0.2760(3) 0.6538(2) 0.4627(3) 0.0477(6) Uani 1 1 d . . . . .
H1 H 0.330361 0.593829 0.540817 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1592(3) 0.7435(3) 0.4807(2) 0.0459(6) Uani 1 1 d . . . . .
C3 C 0.1317(3) 0.7463(2) 0.6062(3) 0.0477(6) Uani 1 1 d . . . . .
C4 C 0.0071(4) 0.7876(3) 0.6054(3) 0.0674(8) Uani 1 1 d . . . . .
H4 H -0.059351 0.812948 0.526983 0.081 Uiso 1 1 calc R U . . .
C5 C -0.0194(4) 0.7912(4) 0.7202(3) 0.0769(10) Uani 1 1 d . . . . .
H5 H -0.103385 0.819178 0.718669 0.092 Uiso 1 1 calc R U . . .
C6 C 0.0769(4) 0.7541(3) 0.8358(3) 0.0703(9) Uani 1 1 d . . . . .
H6 H 0.058952 0.756998 0.913118 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1998(4) 0.7127(3) 0.8374(3) 0.0671(8) Uani 1 1 d . . . . .
H7 H 0.264875 0.686452 0.916054 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2289(3) 0.7092(3) 0.7238(3) 0.0597(7) Uani 1 1 d . . . . .
H8 H 0.313664 0.681890 0.726619 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5419(3) 0.7113(3) 0.4366(3) 0.0601(7) Uani 1 1 d . . . . .
H9A H 0.602585 0.798195 0.465377 0.072 Uiso 1 1 calc R U . . .
H9B H 0.570664 0.665900 0.515064 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5676(3) 0.6352(3) 0.3259(3) 0.0555(7) Uani 1 1 d . . . . .
C11 C 0.5998(3) 0.7042(3) 0.2253(3) 0.0492(6) Uani 1 1 d . . . . .
C12 C 0.6104(4) 0.8394(3) 0.2284(3) 0.0650(8) Uani 1 1 d . . . . .
H12 H 0.596356 0.891315 0.295528 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6417(4) 0.8983(4) 0.1328(4) 0.0763(9) Uani 1 1 d . . . . .
H13 H 0.648894 0.989436 0.137073 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6623(3) 0.8246(4) 0.0321(3) 0.0716(9) Uani 1 1 d . . . . .
C15 C 0.6508(4) 0.6888(4) 0.0278(3) 0.0725(9) Uani 1 1 d . . . . .
H15 H 0.663348 0.637097 -0.040564 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6210(3) 0.6292(3) 0.1239(3) 0.0601(7) Uani 1 1 d . . . . .
H16 H 0.615072 0.538192 0.120394 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6973(5) 0.8873(5) -0.0731(4) 0.1137(17) Uani 1 1 d . . . . .
H17A H 0.622489 0.936467 -0.120100 0.171 Uiso 1 1 calc R U . . .
H17B H 0.701731 0.819369 -0.137982 0.171 Uiso 1 1 calc R U . . .
H17C H 0.789809 0.945725 -0.028005 0.171 Uiso 1 1 calc R U . . .
B6 B 0.0937(4) 0.6012(4) 0.3588(4) 0.0621(8) Uani 1 1 d . . . . .
H3 H 0.036(4) 0.521(3) 0.388(3) 0.082(10) Uiso 1 1 d . . . . .
B5 B 0.2286(4) 0.5920(4) 0.2971(4) 0.0605(8) Uani 1 1 d . . . . .
H4A H 0.261(4) 0.500(4) 0.278(4) 0.095(12) Uiso 1 1 d . . . . .
B4 B 0.3756(3) 0.7275(3) 0.3876(3) 0.0460(6) Uani 1 1 d . . . . .
B3 B 0.3278(3) 0.8204(3) 0.5043(3) 0.0446(6) Uani 1 1 d . . . . .
H6A H 0.404(3) 0.860(3) 0.609(3) 0.054(8) Uiso 1 1 d . . . . .
B11 B 0.0255(3) 0.7496(4) 0.3226(3) 0.0600(8) Uani 1 1 d . . . . .
H7A H -0.081(4) 0.755(3) 0.316(3) 0.074(9) Uiso 1 1 d . . . . .
B10 B 0.0695(4) 0.6565(5) 0.2036(4) 0.0703(10) Uani 1 1 d . . . . .
H8A H -0.010(4) 0.610(4) 0.107(4) 0.094(12) Uiso 1 1 d . . . . .
B9 B 0.2416(4) 0.7337(4) 0.2211(3) 0.0604(9) Uani 1 1 d . . . . .
H9 H 0.268(4) 0.720(4) 0.136(4) 0.087(11) Uiso 1 1 d . . . . .
B8 B 0.3034(4) 0.8759(3) 0.3506(3) 0.0545(7) Uani 1 1 d . . . . .
H10 H 0.372(4) 0.963(4) 0.348(3) 0.085(11) Uiso 1 1 d . . . . .
B7 B 0.1692(4) 0.8851(3) 0.4128(3) 0.0531(7) Uani 1 1 d . . . . .
H11 H 0.145(3) 0.966(3) 0.462(3) 0.069(9) Uiso 1 1 d . . . . .
B12 B 0.1161(4) 0.8316(4) 0.2373(3) 0.0659(10) Uani 1 1 d . . . . .
H12A H 0.061(4) 0.896(3) 0.164(3) 0.081(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.227(4) . ?
C1 H1 1.1000 . ?
C1 C2 1.650(3) . ?
C1 B6 1.714(4) . ?
C1 B5 1.690(4) . ?
C1 B4 1.709(4) . ?
C1 B3 1.695(4) . ?
C2 C3 1.501(3) . ?
C2 B6 1.731(4) . ?
C2 B3 1.714(4) . ?
C2 B11 1.711(4) . ?
C2 B7 1.716(4) . ?
C3 C4 1.384(4) . ?
C3 C8 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(4) . ?
C9 B4 1.590(4) . ?
C10 C11 1.489(4) . ?
C11 C12 1.383(4) . ?
C11 C16 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 C15 1.388(5) . ?
C14 C17 1.514(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
B6 H3 1.11(4) . ?
B6 B5 1.771(5) . ?
B6 B11 1.768(5) . ?
B6 B10 1.767(5) . ?
B5 H4A 1.07(4) . ?
B5 B4 1.786(5) . ?
B5 B10 1.771(6) . ?
B5 B9 1.771(5) . ?
B4 B3 1.771(4) . ?
B4 B9 1.775(4) . ?
B4 B8 1.787(4) . ?
B3 H6A 1.08(3) . ?
B3 B8 1.752(4) . ?
B3 B7 1.763(4) . ?
B11 H7A 1.07(3) . ?
B11 B10 1.766(5) . ?
B11 B7 1.768(5) . ?
B11 B12 1.768(5) . ?
B10 H8A 1.05(4) . ?
B10 B9 1.769(5) . ?
B10 B12 1.774(6) . ?
B9 H9 1.06(3) . ?
B9 B8 1.777(5) . ?
B9 B12 1.772(5) . ?
B8 H10 1.09(4) . ?
B8 B7 1.769(5) . ?
B8 B12 1.766(5) . ?
B7 H11 1.06(3) . ?
B7 B12 1.760(5) . ?
B12 H12A 1.10(3) . ?

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
C2 C1 H1 120.0 . . ?
C2 C1 B6 61.91(17) . . ?
C2 C1 B5 112.4(2) . . ?
C2 C1 B4 112.84(19) . . ?
C2 C1 B3 61.61(16) . . ?
B6 C1 H1 117.3 . . ?
B5 C1 H1 118.0 . . ?
B5 C1 B6 62.71(19) . . ?
B5 C1 B4 63.41(18) . . ?
B5 C1 B3 114.7(2) . . ?
B4 C1 H1 117.4 . . ?
B4 C1 B6 115.6(2) . . ?
B3 C1 H1 117.9 . . ?
B3 C1 B6 114.5(2) . . ?
B3 C1 B4 62.69(16) . . ?
C1 C2 B6 60.86(18) . . ?
C1 C2 B3 60.47(15) . . ?
C1 C2 B11 109.2(2) . . ?
C1 C2 B7 109.49(19) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 B6 119.4(2) . . ?
C3 C2 B3 116.4(2) . . ?
C3 C2 B11 122.7(2) . . ?
C3 C2 B7 120.2(2) . . ?
B3 C2 B6 112.7(2) . . ?
B3 C2 B7 61.88(17) . . ?
B11 C2 B6 61.8(2) . . ?
B11 C2 B3 112.4(2) . . ?
B11 C2 B7 62.12(19) . . ?
B7 C2 B6 113.1(2) . . ?
C4 C3 C2 119.8(2) . . ?
C8 C3 C2 121.4(2) . . ?
C8 C3 C4 118.8(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.8(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 B4 112.2(2) . . ?
B4 C9 H9A 109.2 . . ?
B4 C9 H9B 109.2 . . ?
O1 C10 C9 120.0(3) . . ?
O1 C10 C11 119.4(3) . . ?
C11 C10 C9 120.6(3) . . ?
C12 C11 C10 123.3(3) . . ?
C12 C11 C16 118.3(3) . . ?
C16 C11 C10 118.3(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C17 121.9(4) . . ?
C15 C14 C17 119.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 B6 C2 57.23(16) . . ?
C1 B6 H3 116.9(18) . . ?
C1 B6 B5 57.97(18) . . ?
C1 B6 B11 103.8(2) . . ?
C1 B6 B10 103.8(2) . . ?
C2 B6 H3 112.5(18) . . ?
C2 B6 B5 104.9(2) . . ?
C2 B6 B11 58.53(18) . . ?
C2 B6 B10 104.9(3) . . ?
B5 B6 H3 128.0(18) . . ?
B11 B6 H3 122.2(18) . . ?
B11 B6 B5 107.8(3) . . ?
B10 B6 H3 135.1(18) . . ?
B10 B6 B5 60.1(2) . . ?
B10 B6 B11 60.0(2) . . ?
C1 B5 B6 59.32(18) . . ?
C1 B5 H4A 116(2) . . ?
C1 B5 B4 58.81(16) . . ?
C1 B5 B10 104.6(2) . . ?
C1 B5 B9 104.2(2) . . ?
B6 B5 H4A 121(2) . . ?
B6 B5 B4 109.1(2) . . ?
B6 B5 B10 59.8(2) . . ?
B6 B5 B9 108.0(3) . . ?
B4 B5 H4A 115(2) . . ?
B10 B5 H4A 131(2) . . ?
B10 B5 B4 108.2(3) . . ?
B9 B5 H4A 127(2) . . ?
B9 B5 B4 59.85(18) . . ?
B9 B5 B10 59.9(2) . . ?
C1 B4 B5 57.78(17) . . ?
C1 B4 B3 58.27(15) . . ?
C1 B4 B9 103.3(2) . . ?
C1 B4 B8 103.5(2) . . ?
C9 B4 C1 119.3(2) . . ?
C9 B4 B5 122.2(2) . . ?
C9 B4 B3 118.0(2) . . ?
C9 B4 B9 129.6(2) . . ?
C9 B4 B8 126.3(2) . . ?
B5 B4 B8 107.3(2) . . ?
B3 B4 B5 106.5(2) . . ?
B3 B4 B9 106.4(2) . . ?
B3 B4 B8 59.02(16) . . ?
B9 B4 B5 59.7(2) . . ?
B9 B4 B8 59.87(19) . . ?
C1 B3 C2 57.91(15) . . ?
C1 B3 B4 59.04(16) . . ?
C1 B3 H6A 117.3(15) . . ?
C1 B3 B8 105.6(2) . . ?
C1 B3 B7 105.3(2) . . ?
C2 B3 B4 106.9(2) . . ?
C2 B3 H6A 115.8(15) . . ?
C2 B3 B8 106.4(2) . . ?
C2 B3 B7 59.13(16) . . ?
B4 B3 H6A 123.4(15) . . ?
B8 B3 B4 60.95(17) . . ?
B8 B3 H6A 130.9(15) . . ?
B8 B3 B7 60.41(17) . . ?
B7 B3 B4 109.5(2) . . ?
B7 B3 H6A 123.5(15) . . ?
C2 B11 B6 59.66(18) . . ?
C2 B11 H7A 116.6(17) . . ?
C2 B11 B10 105.8(2) . . ?
C2 B11 B7 59.08(16) . . ?
C2 B11 B12 105.4(2) . . ?
B6 B11 H7A 117.8(18) . . ?
B10 B11 B6 60.0(2) . . ?
B10 B11 H7A 127.4(18) . . ?
B10 B11 B7 108.2(2) . . ?
B10 B11 B12 60.3(2) . . ?
B7 B11 B6 108.9(2) . . ?
B7 B11 H7A 119.5(18) . . ?
B12 B11 B6 108.4(2) . . ?
B12 B11 H7A 128.5(18) . . ?
B12 B11 B7 59.7(2) . . ?
B6 B10 B5 60.1(2) . . ?
B6 B10 H8A 124(2) . . ?
B6 B10 B9 108.3(2) . . ?
B6 B10 B12 108.2(2) . . ?
B5 B10 H8A 123(2) . . ?
B5 B10 B12 108.0(2) . . ?
B11 B10 B6 60.1(2) . . ?
B11 B10 B5 107.8(2) . . ?
B11 B10 H8A 122(2) . . ?
B11 B10 B9 107.9(3) . . ?
B11 B10 B12 59.9(2) . . ?
B9 B10 B5 60.1(2) . . ?
B9 B10 H8A 120(2) . . ?
B9 B10 B12 60.0(2) . . ?
B12 B10 H8A 119(2) . . ?
B5 B9 B4 60.49(18) . . ?
B5 B9 H9 115.9(19) . . ?
B5 B9 B8 108.3(2) . . ?
B5 B9 B12 108.1(2) . . ?
B4 B9 H9 119.5(19) . . ?
B4 B9 B8 60.40(17) . . ?
B10 B9 B5 60.0(2) . . ?
B10 B9 B4 108.9(2) . . ?
B10 B9 H9 119(2) . . ?
B10 B9 B8 108.1(2) . . ?
B10 B9 B12 60.2(2) . . ?
B8 B9 H9 127(2) . . ?
B12 B9 B4 108.5(2) . . ?
B12 B9 H9 126.0(19) . . ?
B12 B9 B8 59.7(2) . . ?
B4 B8 H10 120.0(19) . . ?
B3 B8 B4 60.03(16) . . ?
B3 B8 B9 107.1(2) . . ?
B3 B8 H10 121.8(18) . . ?
B3 B8 B7 60.11(17) . . ?
B3 B8 B12 107.5(2) . . ?
B9 B8 B4 59.73(18) . . ?
B9 B8 H10 121.7(19) . . ?
B7 B8 B4 108.6(2) . . ?
B7 B8 B9 107.7(2) . . ?
B7 B8 H10 122.7(19) . . ?
B12 B8 B4 108.2(3) . . ?
B12 B8 B9 60.0(2) . . ?
B12 B8 H10 122.9(18) . . ?
B12 B8 B7 59.74(19) . . ?
C2 B7 B3 58.99(15) . . ?
C2 B7 B11 58.80(18) . . ?
C2 B7 B8 105.6(2) . . ?
C2 B7 H11 113.2(17) . . ?
C2 B7 B12 105.5(2) . . ?
B3 B7 B11 107.4(2) . . ?
B3 B7 B8 59.48(17) . . ?
B3 B7 H11 119.1(17) . . ?
B11 B7 B8 108.1(2) . . ?
B11 B7 H11 116.9(18) . . ?
B8 B7 H11 131.1(18) . . ?
B12 B7 B3 107.2(2) . . ?
B12 B7 B11 60.1(2) . . ?
B12 B7 B8 60.05(19) . . ?
B12 B7 H11 130.2(17) . . ?
B11 B12 B10 59.8(2) . . ?
B11 B12 B9 107.7(3) . . ?
B11 B12 H12A 120.4(18) . . ?
B10 B12 H12A 124.0(19) . . ?
B9 B12 B10 59.8(2) . . ?
B9 B12 H12A 124.6(18) . . ?
B8 B12 B11 108.3(2) . . ?
B8 B12 B10 108.3(2) . . ?
B8 B12 B9 60.31(19) . . ?
B8 B12 H12A 120.7(19) . . ?
B7 B12 B11 60.15(19) . . ?
B7 B12 B10 108.2(2) . . ?
B7 B12 B9 108.3(2) . . ?
B7 B12 B8 60.21(19) . . ?
B7 B12 H12A 118.3(18) . . ?

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 C10 C11 C12 179.4(3) . . . . ?
O1 C10 C11 C16 -0.9(4) . . . . ?
C1 C2 C3 C4 -161.2(3) . . . . ?
C1 C2 C3 C8 19.1(4) . . . . ?
C1 C2 B6 B5 -34.6(2) . . . . ?
C1 C2 B6 B11 -136.6(2) . . . . ?
C1 C2 B6 B10 -97.0(2) . . . . ?
C1 C2 B3 B4 34.45(17) . . . . ?
C1 C2 B3 B8 98.4(2) . . . . ?
C1 C2 B3 B7 137.5(2) . . . . ?
C1 C2 B11 B6 39.5(2) . . . . ?
C1 C2 B11 B10 -0.4(3) . . . . ?
C1 C2 B11 B7 -102.4(2) . . . . ?
C1 C2 B11 B12 -63.2(3) . . . . ?
C1 C2 B7 B3 -38.6(2) . . . . ?
C1 C2 B7 B11 102.0(2) . . . . ?
C1 C2 B7 B8 -0.1(3) . . . . ?
C1 C2 B7 B12 62.5(3) . . . . ?
C1 B6 B5 B4 -32.7(2) . . . . ?
C1 B6 B5 B10 -133.2(3) . . . . ?
C1 B6 B5 B9 -96.1(2) . . . . ?
C1 B6 B11 C2 -36.52(18) . . . . ?
C1 B6 B11 B10 98.1(2) . . . . ?
C1 B6 B11 B7 -2.5(3) . . . . ?
C1 B6 B11 B12 60.9(3) . . . . ?
C1 B6 B10 B5 39.6(2) . . . . ?
C1 B6 B10 B11 -98.2(2) . . . . ?
C1 B6 B10 B9 2.4(3) . . . . ?
C1 B6 B10 B12 -61.1(3) . . . . ?
C1 B5 B4 C9 106.6(3) . . . . ?
C1 B5 B4 B3 -33.38(19) . . . . ?
C1 B5 B4 B9 -133.1(2) . . . . ?
C1 B5 B4 B8 -95.3(2) . . . . ?
C1 B5 B10 B6 -40.4(2) . . . . ?
C1 B5 B10 B11 -2.7(3) . . . . ?
C1 B5 B10 B9 98.1(3) . . . . ?
C1 B5 B10 B12 60.6(3) . . . . ?
C1 B5 B9 B4 40.1(2) . . . . ?
C1 B5 B9 B10 -98.9(2) . . . . ?
C1 B5 B9 B8 1.9(3) . . . . ?
C1 B5 B9 B12 -61.3(3) . . . . ?
C1 B4 B3 C2 -33.98(17) . . . . ?
C1 B4 B3 B8 -133.7(2) . . . . ?
C1 B4 B3 B7 -96.5(2) . . . . ?
C1 B4 B9 B5 -39.4(2) . . . . ?
C1 B4 B9 B10 -2.5(3) . . . . ?
C1 B4 B9 B8 98.1(2) . . . . ?
C1 B4 B9 B12 61.4(3) . . . . ?
C1 B4 B8 B3 39.22(19) . . . . ?
C1 B4 B8 B9 -97.7(2) . . . . ?
C1 B4 B8 B7 2.4(3) . . . . ?
C1 B4 B8 B12 -60.9(3) . . . . ?
C1 B3 B8 B4 -40.05(19) . . . . ?
C1 B3 B8 B9 -1.9(3) . . . . ?
C1 B3 B8 B7 99.0(2) . . . . ?
C1 B3 B8 B12 61.3(3) . . . . ?
C1 B3 B7 C2 36.39(18) . . . . ?
C1 B3 B7 B11 1.7(3) . . . . ?
C1 B3 B7 B8 -99.5(2) . . . . ?
C1 B3 B7 B12 -61.6(3) . . . . ?
C2 C1 B6 B5 139.7(2) . . . . ?
C2 C1 B6 B11 37.12(19) . . . . ?
C2 C1 B6 B10 99.0(3) . . . . ?
C2 C1 B5 B6 -38.2(2) . . . . ?
C2 C1 B5 B4 105.2(2) . . . . ?
C2 C1 B5 B10 2.5(3) . . . . ?
C2 C1 B5 B9 64.6(3) . . . . ?
C2 C1 B4 C9 143.7(2) . . . . ?
C2 C1 B4 B5 -104.6(2) . . . . ?
C2 C1 B4 B3 37.06(19) . . . . ?
C2 C1 B4 B9 -64.2(3) . . . . ?
C2 C1 B4 B8 -2.5(3) . . . . ?
C2 C1 B3 B4 -140.9(2) . . . . ?
C2 C1 B3 B8 -99.9(2) . . . . ?
C2 C1 B3 B7 -36.95(18) . . . . ?
C2 C3 C4 C5 -179.7(3) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
C2 B6 B5 C1 34.3(2) . . . . ?
C2 B6 B5 B4 1.6(3) . . . . ?
C2 B6 B5 B10 -98.9(3) . . . . ?
C2 B6 B5 B9 -61.9(3) . . . . ?
C2 B6 B11 B10 134.6(2) . . . . ?
C2 B6 B11 B7 34.0(2) . . . . ?
C2 B6 B11 B12 97.4(2) . . . . ?
C2 B6 B10 B5 98.8(2) . . . . ?
C2 B6 B10 B11 -38.9(2) . . . . ?
C2 B6 B10 B9 61.6(3) . . . . ?
C2 B6 B10 B12 -1.9(3) . . . . ?
C2 B3 B8 B4 -100.5(2) . . . . ?
C2 B3 B8 B9 -62.4(3) . . . . ?
C2 B3 B8 B7 38.5(2) . . . . ?
C2 B3 B8 B12 0.8(3) . . . . ?
C2 B3 B7 B11 -34.71(19) . . . . ?
C2 B3 B7 B8 -135.9(2) . . . . ?
C2 B3 B7 B12 -98.0(3) . . . . ?
C2 B11 B10 B6 39.7(2) . . . . ?
C2 B11 B10 B5 1.9(4) . . . . ?
C2 B11 B10 B9 -61.6(3) . . . . ?
C2 B11 B10 B12 -99.0(2) . . . . ?
C2 B11 B7 B3 34.79(19) . . . . ?
C2 B11 B7 B8 97.6(2) . . . . ?
C2 B11 B7 B12 135.1(2) . . . . ?
C2 B11 B12 B10 99.7(3) . . . . ?
C2 B11 B12 B9 62.4(3) . . . . ?
C2 B11 B12 B8 -1.4(4) . . . . ?
C2 B11 B12 B7 -38.9(2) . . . . ?
C2 B7 B12 B11 38.8(2) . . . . ?
C2 B7 B12 B10 1.9(3) . . . . ?
C2 B7 B12 B9 -61.5(3) . . . . ?
C2 B7 B12 B8 -99.3(2) . . . . ?
C3 C2 B6 C1 -109.7(2) . . . . ?
C3 C2 B6 B5 -144.3(2) . . . . ?
C3 C2 B6 B11 113.7(3) . . . . ?
C3 C2 B6 B10 153.3(2) . . . . ?
C3 C2 B3 C1 110.7(2) . . . . ?
C3 C2 B3 B4 145.2(2) . . . . ?
C3 C2 B3 B8 -150.9(2) . . . . ?
C3 C2 B3 B7 -111.8(2) . . . . ?
C3 C2 B11 B6 -108.5(3) . . . . ?
C3 C2 B11 B10 -148.3(3) . . . . ?
C3 C2 B11 B7 109.6(3) . . . . ?
C3 C2 B11 B12 148.9(3) . . . . ?
C3 C2 B7 B3 105.9(3) . . . . ?
C3 C2 B7 B11 -113.6(3) . . . . ?
C3 C2 B7 B8 144.4(2) . . . . ?
C3 C2 B7 B12 -153.0(2) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C3 C8 C7 0.5(5) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C10 C11 C16 -179.2(2) . . . . ?
C9 B4 B3 C1 -108.8(3) . . . . ?
C9 B4 B3 C2 -142.8(2) . . . . ?
C9 B4 B3 B8 117.5(3) . . . . ?
C9 B4 B3 B7 154.7(2) . . . . ?
C9 B4 B9 B5 108.5(3) . . . . ?
C9 B4 B9 B10 145.4(3) . . . . ?
C9 B4 B9 B8 -114.0(3) . . . . ?
C9 B4 B9 B12 -150.7(3) . . . . ?
C9 B4 B8 B3 -103.8(3) . . . . ?
C9 B4 B8 B9 119.3(3) . . . . ?
C9 B4 B8 B7 -140.7(3) . . . . ?
C9 B4 B8 B12 156.0(2) . . . . ?
C10 C9 B4 C1 114.9(3) . . . . ?
C10 C9 B4 B5 46.6(3) . . . . ?
C10 C9 B4 B3 -177.7(2) . . . . ?
C10 C9 B4 B9 -28.7(4) . . . . ?
C10 C9 B4 B8 -107.1(3) . . . . ?
C10 C11 C12 C13 179.5(3) . . . . ?
C10 C11 C16 C15 179.8(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C14 C17 -179.7(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
C17 C14 C15 C16 179.1(3) . . . . ?
B6 C1 C2 C3 109.2(3) . . . . ?
B6 C1 C2 B3 -145.4(2) . . . . ?
B6 C1 C2 B11 -39.9(2) . . . . ?
B6 C1 C2 B7 -106.2(2) . . . . ?
B6 C1 B5 B4 143.4(2) . . . . ?
B6 C1 B5 B10 40.7(2) . . . . ?
B6 C1 B5 B9 102.7(3) . . . . ?
B6 C1 B4 C9 -147.6(3) . . . . ?
B6 C1 B4 B5 -36.0(2) . . . . ?
B6 C1 B4 B3 105.7(2) . . . . ?
B6 C1 B4 B9 4.4(3) . . . . ?
B6 C1 B4 B8 66.1(3) . . . . ?
B6 C1 B3 C2 33.4(2) . . . . ?
B6 C1 B3 B4 -107.4(2) . . . . ?
B6 C1 B3 B8 -66.5(3) . . . . ?
B6 C1 B3 B7 -3.5(3) . . . . ?
B6 C2 C3 C4 -90.0(3) . . . . ?
B6 C2 C3 C8 90.3(3) . . . . ?
B6 C2 B3 C1 -32.5(2) . . . . ?
B6 C2 B3 B4 1.9(3) . . . . ?
B6 C2 B3 B8 65.8(3) . . . . ?
B6 C2 B3 B7 105.0(2) . . . . ?
B6 C2 B11 B10 -39.8(2) . . . . ?
B6 C2 B11 B7 -141.9(2) . . . . ?
B6 C2 B11 B12 -102.7(3) . . . . ?
B6 C2 B7 B3 -104.3(2) . . . . ?
B6 C2 B7 B11 36.2(2) . . . . ?
B6 C2 B7 B8 -65.8(3) . . . . ?
B6 C2 B7 B12 -3.2(3) . . . . ?
B6 B5 B4 C1 32.9(2) . . . . ?
B6 B5 B4 C9 139.5(3) . . . . ?
B6 B5 B4 B3 -0.5(3) . . . . ?
B6 B5 B4 B9 -100.2(3) . . . . ?
B6 B5 B4 B8 -62.5(3) . . . . ?
B6 B5 B10 B11 37.8(2) . . . . ?
B6 B5 B10 B9 138.6(3) . . . . ?
B6 B5 B10 B12 101.1(3) . . . . ?
B6 B5 B9 B4 102.0(2) . . . . ?
B6 B5 B9 B10 -37.0(2) . . . . ?
B6 B5 B9 B8 63.8(3) . . . . ?
B6 B5 B9 B12 0.6(3) . . . . ?
B6 B11 B10 B5 -37.8(3) . . . . ?
B6 B11 B10 B9 -101.2(3) . . . . ?
B6 B11 B10 B12 -138.6(2) . . . . ?
B6 B11 B7 C2 -34.2(2) . . . . ?
B6 B11 B7 B3 0.5(3) . . . . ?
B6 B11 B7 B8 63.3(3) . . . . ?
B6 B11 B7 B12 100.8(3) . . . . ?
B6 B11 B12 B10 37.1(2) . . . . ?
B6 B11 B12 B9 -0.2(3) . . . . ?
B6 B11 B12 B8 -63.9(3) . . . . ?
B6 B11 B12 B7 -101.5(2) . . . . ?
B6 B10 B9 B5 37.2(3) . . . . ?
B6 B10 B9 B4 0.1(4) . . . . ?
B6 B10 B9 B8 -64.0(3) . . . . ?
B6 B10 B9 B12 -100.9(3) . . . . ?
B6 B10 B12 B11 -37.1(2) . . . . ?
B6 B10 B12 B9 101.1(3) . . . . ?
B6 B10 B12 B8 63.8(3) . . . . ?
B6 B10 B12 B7 0.0(3) . . . . ?
B5 C1 C2 C3 147.6(2) . . . . ?
B5 C1 C2 B6 38.5(2) . . . . ?
B5 C1 C2 B3 -106.9(2) . . . . ?
B5 C1 C2 B11 -1.4(3) . . . . ?
B5 C1 C2 B7 -67.7(3) . . . . ?
B5 C1 B6 C2 -139.7(2) . . . . ?
B5 C1 B6 B11 -102.5(3) . . . . ?
B5 C1 B6 B10 -40.6(2) . . . . ?
B5 C1 B4 C9 -111.6(3) . . . . ?
B5 C1 B4 B3 141.7(2) . . . . ?
B5 C1 B4 B9 40.4(2) . . . . ?
B5 C1 B4 B8 102.1(2) . . . . ?
B5 C1 B3 C2 103.2(2) . . . . ?
B5 C1 B3 B4 -37.6(2) . . . . ?
B5 C1 B3 B8 3.4(3) . . . . ?
B5 C1 B3 B7 66.3(3) . . . . ?
B5 B6 B11 C2 -96.9(2) . . . . ?
B5 B6 B11 B10 37.8(2) . . . . ?
B5 B6 B11 B7 -62.8(3) . . . . ?
B5 B6 B11 B12 0.5(3) . . . . ?
B5 B6 B10 B11 -137.7(3) . . . . ?
B5 B6 B10 B9 -37.2(3) . . . . ?
B5 B6 B10 B12 -100.7(3) . . . . ?
B5 B4 B3 C1 33.2(2) . . . . ?
B5 B4 B3 C2 -0.8(3) . . . . ?
B5 B4 B3 B8 -100.5(2) . . . . ?
B5 B4 B3 B7 -63.3(3) . . . . ?
B5 B4 B9 B10 36.9(3) . . . . ?
B5 B4 B9 B8 137.5(2) . . . . ?
B5 B4 B9 B12 100.8(3) . . . . ?
B5 B4 B8 B3 99.2(2) . . . . ?
B5 B4 B8 B9 -37.6(2) . . . . ?
B5 B4 B8 B7 62.4(3) . . . . ?
B5 B4 B8 B12 -0.9(3) . . . . ?
B5 B10 B9 B4 -37.1(2) . . . . ?
B5 B10 B9 B8 -101.2(2) . . . . ?
B5 B10 B9 B12 -138.1(2) . . . . ?
B5 B10 B12 B11 -100.6(3) . . . . ?
B5 B10 B12 B9 37.5(2) . . . . ?
B5 B10 B12 B8 0.3(3) . . . . ?
B5 B10 B12 B7 -63.5(3) . . . . ?
B5 B9 B8 B4 38.3(2) . . . . ?
B5 B9 B8 B3 0.0(3) . . . . ?
B5 B9 B8 B7 -63.3(3) . . . . ?
B5 B9 B8 B12 -100.7(3) . . . . ?
B5 B9 B12 B11 -0.3(3) . . . . ?
B5 B9 B12 B10 -37.5(2) . . . . ?
B5 B9 B12 B8 101.1(2) . . . . ?
B5 B9 B12 B7 63.3(3) . . . . ?
B4 C1 C2 C3 -142.9(2) . . . . ?
B4 C1 C2 B6 107.9(2) . . . . ?
B4 C1 C2 B3 -37.49(19) . . . . ?
B4 C1 C2 B11 68.0(3) . . . . ?
B4 C1 C2 B7 1.7(3) . . . . ?
B4 C1 B6 C2 -103.4(2) . . . . ?
B4 C1 B6 B5 36.3(2) . . . . ?
B4 C1 B6 B11 -66.3(3) . . . . ?
B4 C1 B6 B10 -4.4(3) . . . . ?
B4 C1 B5 B6 -143.4(2) . . . . ?
B4 C1 B5 B10 -102.7(3) . . . . ?
B4 C1 B5 B9 -40.7(2) . . . . ?
B4 C1 B3 C2 140.9(2) . . . . ?
B4 C1 B3 B8 40.99(19) . . . . ?
B4 C1 B3 B7 103.9(2) . . . . ?
B4 C9 C10 O1 -91.2(3) . . . . ?
B4 C9 C10 C11 87.1(3) . . . . ?
B4 B5 B10 B6 -101.9(2) . . . . ?
B4 B5 B10 B11 -64.1(3) . . . . ?
B4 B5 B10 B9 36.7(2) . . . . ?
B4 B5 B10 B12 -0.8(3) . . . . ?
B4 B5 B9 B10 -139.0(2) . . . . ?
B4 B5 B9 B8 -38.3(2) . . . . ?
B4 B5 B9 B12 -101.4(3) . . . . ?
B4 B3 B8 B9 38.1(2) . . . . ?
B4 B3 B8 B7 139.1(2) . . . . ?
B4 B3 B8 B12 101.3(3) . . . . ?
B4 B3 B7 C2 98.4(2) . . . . ?
B4 B3 B7 B11 63.7(3) . . . . ?
B4 B3 B7 B8 -37.4(2) . . . . ?
B4 B3 B7 B12 0.4(3) . . . . ?
B4 B9 B8 B3 -38.3(2) . . . . ?
B4 B9 B8 B7 -101.6(2) . . . . ?
B4 B9 B8 B12 -139.0(2) . . . . ?
B4 B9 B12 B11 -64.3(3) . . . . ?
B4 B9 B12 B10 -101.6(3) . . . . ?
B4 B9 B12 B8 37.0(2) . . . . ?
B4 B9 B12 B7 -0.7(4) . . . . ?
B4 B8 B7 C2 -1.5(3) . . . . ?
B4 B8 B7 B3 36.8(2) . . . . ?
B4 B8 B7 B11 -63.2(3) . . . . ?
B4 B8 B7 B12 -100.7(3) . . . . ?
B4 B8 B12 B11 63.8(3) . . . . ?
B4 B8 B12 B10 0.4(3) . . . . ?
B4 B8 B12 B9 -36.6(2) . . . . ?
B4 B8 B12 B7 101.3(2) . . . . ?
B3 C1 C2 C3 -105.4(3) . . . . ?
B3 C1 C2 B6 145.4(2) . . . . ?
B3 C1 C2 B11 105.5(2) . . . . ?
B3 C1 C2 B7 39.2(2) . . . . ?
B3 C1 B6 C2 -33.3(2) . . . . ?
B3 C1 B6 B5 106.4(2) . . . . ?
B3 C1 B6 B11 3.8(3) . . . . ?
B3 C1 B6 B10 65.7(3) . . . . ?
B3 C1 B5 B6 -106.1(2) . . . . ?
B3 C1 B5 B4 37.3(2) . . . . ?
B3 C1 B5 B10 -65.4(3) . . . . ?
B3 C1 B5 B9 -3.3(3) . . . . ?
B3 C1 B4 C9 106.7(3) . . . . ?
B3 C1 B4 B5 -141.7(2) . . . . ?
B3 C1 B4 B9 -101.3(2) . . . . ?
B3 C1 B4 B8 -39.6(2) . . . . ?
B3 C2 C3 C4 129.3(3) . . . . ?
B3 C2 C3 C8 -50.4(3) . . . . ?
B3 C2 B6 C1 32.4(2) . . . . ?
B3 C2 B6 B5 -2.2(3) . . . . ?
B3 C2 B6 B11 -104.2(2) . . . . ?
B3 C2 B6 B10 -64.6(3) . . . . ?
B3 C2 B11 B6 104.6(2) . . . . ?
B3 C2 B11 B10 64.8(3) . . . . ?
B3 C2 B11 B7 -37.3(2) . . . . ?
B3 C2 B11 B12 1.9(3) . . . . ?
B3 C2 B7 B11 140.6(2) . . . . ?
B3 C2 B7 B8 38.5(2) . . . . ?
B3 C2 B7 B12 101.1(2) . . . . ?
B3 B4 B9 B5 -99.8(2) . . . . ?
B3 B4 B9 B10 -62.9(3) . . . . ?
B3 B4 B9 B8 37.7(2) . . . . ?
B3 B4 B9 B12 1.0(3) . . . . ?
B3 B4 B8 B9 -136.9(2) . . . . ?
B3 B4 B8 B7 -36.8(2) . . . . ?
B3 B4 B8 B12 -100.1(2) . . . . ?
B3 B8 B7 C2 -38.3(2) . . . . ?
B3 B8 B7 B11 -99.9(2) . . . . ?
B3 B8 B7 B12 -137.5(3) . . . . ?
B3 B8 B12 B11 0.4(4) . . . . ?
B3 B8 B12 B10 -63.0(3) . . . . ?
B3 B8 B12 B9 -100.0(2) . . . . ?
B3 B8 B12 B7 37.9(2) . . . . ?
B3 B7 B12 B11 100.6(2) . . . . ?
B3 B7 B12 B10 63.6(3) . . . . ?
B3 B7 B12 B9 0.2(3) . . . . ?
B3 B7 B12 B8 -37.6(2) . . . . ?
B11 C2 C3 C4 -16.4(4) . . . . ?
B11 C2 C3 C8 163.9(3) . . . . ?
B11 C2 B6 C1 136.6(2) . . . . ?
B11 C2 B6 B5 102.0(3) . . . . ?
B11 C2 B6 B10 39.6(2) . . . . ?
B11 C2 B3 C1 -100.1(2) . . . . ?
B11 C2 B3 B4 -65.7(3) . . . . ?
B11 C2 B3 B8 -1.7(3) . . . . ?
B11 C2 B3 B7 37.4(2) . . . . ?
B11 C2 B7 B3 -140.6(2) . . . . ?
B11 C2 B7 B8 -102.1(2) . . . . ?
B11 C2 B7 B12 -39.5(2) . . . . ?
B11 B6 B5 C1 95.4(2) . . . . ?
B11 B6 B5 B4 62.8(3) . . . . ?
B11 B6 B5 B10 -37.7(2) . . . . ?
B11 B6 B5 B9 -0.7(3) . . . . ?
B11 B6 B10 B5 137.7(3) . . . . ?
B11 B6 B10 B9 100.6(3) . . . . ?
B11 B6 B10 B12 37.0(2) . . . . ?
B11 B10 B9 B5 100.7(3) . . . . ?
B11 B10 B9 B4 63.6(3) . . . . ?
B11 B10 B9 B8 -0.5(3) . . . . ?
B11 B10 B9 B12 -37.4(2) . . . . ?
B11 B10 B12 B9 138.1(2) . . . . ?
B11 B10 B12 B8 100.9(2) . . . . ?
B11 B10 B12 B7 37.1(2) . . . . ?
B11 B7 B12 B10 -37.0(2) . . . . ?
B11 B7 B12 B9 -100.3(3) . . . . ?
B11 B7 B12 B8 -138.1(3) . . . . ?
B10 B6 B5 C1 133.2(3) . . . . ?
B10 B6 B5 B4 100.5(3) . . . . ?
B10 B6 B5 B9 37.0(2) . . . . ?
B10 B6 B11 C2 -134.6(2) . . . . ?
B10 B6 B11 B7 -100.6(3) . . . . ?
B10 B6 B11 B12 -37.2(2) . . . . ?
B10 B5 B4 C1 96.4(2) . . . . ?
B10 B5 B4 C9 -157.0(2) . . . . ?
B10 B5 B4 B3 63.0(3) . . . . ?
B10 B5 B4 B9 -36.7(2) . . . . ?
B10 B5 B4 B8 1.1(3) . . . . ?
B10 B5 B9 B4 139.0(2) . . . . ?
B10 B5 B9 B8 100.8(3) . . . . ?
B10 B5 B9 B12 37.6(2) . . . . ?
B10 B11 B7 C2 -97.9(3) . . . . ?
B10 B11 B7 B3 -63.1(3) . . . . ?
B10 B11 B7 B8 -0.3(3) . . . . ?
B10 B11 B7 B12 37.2(2) . . . . ?
B10 B11 B12 B9 -37.3(2) . . . . ?
B10 B11 B12 B8 -101.0(3) . . . . ?
B10 B11 B12 B7 -138.6(2) . . . . ?
B10 B9 B8 B4 101.9(3) . . . . ?
B10 B9 B8 B3 63.6(3) . . . . ?
B10 B9 B8 B7 0.3(3) . . . . ?
B10 B9 B8 B12 -37.1(2) . . . . ?
B10 B9 B12 B11 37.3(2) . . . . ?
B10 B9 B12 B8 138.6(2) . . . . ?
B10 B9 B12 B7 100.9(3) . . . . ?
B9 B5 B4 C1 133.1(2) . . . . ?
B9 B5 B4 C9 -120.3(3) . . . . ?
B9 B5 B4 B3 99.7(2) . . . . ?
B9 B5 B4 B8 37.7(2) . . . . ?
B9 B5 B10 B6 -138.6(3) . . . . ?
B9 B5 B10 B11 -100.8(3) . . . . ?
B9 B5 B10 B12 -37.5(2) . . . . ?
B9 B4 B3 C1 95.7(2) . . . . ?
B9 B4 B3 C2 61.7(3) . . . . ?
B9 B4 B3 B8 -38.0(2) . . . . ?
B9 B4 B3 B7 -0.8(3) . . . . ?
B9 B4 B8 B3 136.9(2) . . . . ?
B9 B4 B8 B7 100.1(3) . . . . ?
B9 B4 B8 B12 36.8(2) . . . . ?
B9 B10 B12 B11 -138.1(2) . . . . ?
B9 B10 B12 B8 -37.2(2) . . . . ?
B9 B10 B12 B7 -101.0(2) . . . . ?
B9 B8 B7 C2 61.7(3) . . . . ?
B9 B8 B7 B3 100.0(2) . . . . ?
B9 B8 B7 B11 0.0(3) . . . . ?
B9 B8 B7 B12 -37.5(2) . . . . ?
B9 B8 B12 B11 100.4(3) . . . . ?
B9 B8 B12 B10 37.0(2) . . . . ?
B9 B8 B12 B7 138.0(2) . . . . ?
B8 B4 B3 C1 133.7(2) . . . . ?
B8 B4 B3 C2 99.7(2) . . . . ?
B8 B4 B3 B7 37.2(2) . . . . ?
B8 B4 B9 B5 -137.5(2) . . . . ?
B8 B4 B9 B10 -100.6(3) . . . . ?
B8 B4 B9 B12 -36.7(2) . . . . ?
B8 B3 B7 C2 135.9(2) . . . . ?
B8 B3 B7 B11 101.2(2) . . . . ?
B8 B3 B7 B12 37.8(2) . . . . ?
B8 B9 B12 B11 -101.3(2) . . . . ?
B8 B9 B12 B10 -138.6(2) . . . . ?
B8 B9 B12 B7 -37.7(2) . . . . ?
B8 B7 B12 B11 138.1(3) . . . . ?
B8 B7 B12 B10 101.1(3) . . . . ?
B8 B7 B12 B9 37.8(2) . . . . ?
B7 C2 C3 C4 57.9(4) . . . . ?
B7 C2 C3 C8 -121.8(3) . . . . ?
B7 C2 B6 C1 100.2(2) . . . . ?
B7 C2 B6 B5 65.6(3) . . . . ?
B7 C2 B6 B11 -36.4(2) . . . . ?
B7 C2 B6 B10 3.2(3) . . . . ?
B7 C2 B3 C1 -137.5(2) . . . . ?
B7 C2 B3 B4 -103.1(2) . . . . ?
B7 C2 B3 B8 -39.1(2) . . . . ?
B7 C2 B11 B6 141.9(2) . . . . ?
B7 C2 B11 B10 102.1(3) . . . . ?
B7 C2 B11 B12 39.2(2) . . . . ?
B7 B3 B8 B4 -139.1(2) . . . . ?
B7 B3 B8 B9 -100.9(2) . . . . ?
B7 B3 B8 B12 -37.7(2) . . . . ?
B7 B11 B10 B6 101.7(2) . . . . ?
B7 B11 B10 B5 63.9(3) . . . . ?
B7 B11 B10 B9 0.5(3) . . . . ?
B7 B11 B10 B12 -36.9(2) . . . . ?
B7 B11 B12 B10 138.6(2) . . . . ?
B7 B11 B12 B9 101.3(3) . . . . ?
B7 B11 B12 B8 37.6(2) . . . . ?
B7 B8 B12 B11 -37.6(2) . . . . ?
B7 B8 B12 B10 -100.9(3) . . . . ?
B7 B8 B12 B9 -138.0(2) . . . . ?
B12 B11 B10 B6 138.6(2) . . . . ?
B12 B11 B10 B5 100.8(3) . . . . ?
B12 B11 B10 B9 37.4(2) . . . . ?
B12 B11 B7 C2 -135.1(2) . . . . ?
B12 B11 B7 B3 -100.3(2) . . . . ?
B12 B11 B7 B8 -37.5(2) . . . . ?
B12 B10 B9 B5 138.1(2) . . . . ?
B12 B10 B9 B4 101.0(3) . . . . ?
B12 B10 B9 B8 36.9(2) . . . . ?
B12 B9 B8 B4 139.0(2) . . . . ?
B12 B9 B8 B3 100.7(2) . . . . ?
B12 B9 B8 B7 37.4(2) . . . . ?
B12 B8 B7 C2 99.2(3) . . . . ?
B12 B8 B7 B3 137.5(3) . . . . ?
B12 B8 B7 B11 37.5(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 1.601
_oxdiff_exptl_absorpt_empirical_full_min 0.310
####################################################################### 
# 
# 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_A2_H2O
_database_code_depnum_ccdc_archive 'CCDC 2426837'
loop_
_audit_author_name
_audit_author_address
'Hou-Ji Cao'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 B20 O5 Ru'
_chemical_formula_sum            'C24 H38 B20 O5 Ru'
_chemical_formula_weight         723.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20B6O5Ru1
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4669(2)
_cell_length_b                   12.00586(15)
_cell_length_c                   28.6857(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7048.75(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4790
_cell_measurement_theta_min      4.5260
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22139
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.445
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_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   -102.00 -17.00   0.50   17.00    --  -33.50 -57.00   0.00  170
  2  ω   -107.00 -75.00   0.50   17.00    --  -33.50 178.00 150.00   64
  3  ω    -25.00   1.00   0.50   17.00    --  -33.50 -19.00  60.00   52
  4  ω   -102.00 -30.00   0.50   17.00    --  -33.50 -19.00  60.00  144
  5  ω      4.00  29.00   0.50   17.00    --   36.47 -99.00 150.00   50
  6  ω     31.00  76.00   0.50   17.00    --   36.47 -99.00   0.00   90
  7  ω     40.00  69.00   0.50   17.00    --   36.47 -99.00 150.00   58
  8  ω     77.00 106.00   0.50   40.00    --  108.00-111.00 150.00   58
  9  ω     44.00  70.00   0.50   40.00    --  108.00-111.00 150.00   52
 10  ω    106.00 177.00   0.50   40.00    --  108.00  77.00  30.00  142
 11  ω    152.00 177.00   0.50   40.00    --  108.00  77.00 -90.00   50
 12  ω     45.00 109.00   0.50   40.00    --  108.00-111.00  60.00  128
 13  ω     41.00 123.00   0.50   40.00    --  108.00 -61.00  30.00  164
 14  ω     45.00 130.00   0.50   40.00    --  108.00 -30.00 -90.00  170
 15  ω     40.00  95.00   0.50   40.00    --  108.00-111.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203865000
_diffrn_orient_matrix_UB_12      -0.0999568000
_diffrn_orient_matrix_UB_13      -0.0303685000
_diffrn_orient_matrix_UB_21      -0.0724782000
_diffrn_orient_matrix_UB_22      0.0296767000
_diffrn_orient_matrix_UB_23      0.0076292000
_diffrn_orient_matrix_UB_31      0.0014985000
_diffrn_orient_matrix_UB_32      0.0747031000
_diffrn_orient_matrix_UB_33      -0.0436271000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5056
_reflns_number_total             6568
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+3.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C8(H8), C8A(H8A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Boron cage BH refined with riding coordinates:
 B3(H3), B3A(H3AA), B4(H4B), B4A(H4AA), B5(H5B), B5A(H5AA), B6(H6B), B6A(H6AA),
  B7(H7B), B7A(H7AA), B8(H8B), B8A(H8AA), B9(H9), B9A(H9A), B10(H10A),
 B10A(H10B), B11(H11A), B11A(H11B), B12(H12A), B12A(H12B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ru1 Ru 0.32228(2) 0.41910(3) 0.60069(2) 0.04688(14) Uani 1 1 d . . . . .
O1 O 0.25586(15) 0.3842(3) 0.54671(9) 0.0559(7) Uani 1 1 d . . . . .
O1A O 0.23722(15) 0.4231(2) 0.64032(10) 0.0527(7) Uani 1 1 d . . . . .
O2 O 0.20149(17) 0.5437(3) 0.53779(11) 0.0649(8) Uani 1 1 d . . . . .
O2A O 0.2241(2) 0.2440(3) 0.66005(13) 0.0798(11) Uani 1 1 d . . . . .
O3 O 0.29706(17) 0.5895(2) 0.59276(10) 0.0558(7) Uani 1 1 d . . . . .
H3A H 0.294266 0.621050 0.619552 0.084 Uiso 1 1 d R U . . .
H3B H 0.259975 0.594976 0.578928 0.084 Uiso 1 1 d R U . . .
C1 C 0.1654(2) 0.3844(3) 0.49693(12) 0.0443(8) Uani 1 1 d . . . . .
C1A C 0.1428(2) 0.3762(4) 0.68161(13) 0.0524(10) Uani 1 1 d . . . . .
C2 C 0.1947(2) 0.3385(3) 0.44537(12) 0.0451(8) Uani 1 1 d . . . . .
C2A C 0.1447(2) 0.4080(4) 0.73890(13) 0.0525(10) Uani 1 1 d . . . . .
C3 C 0.2653(2) 0.3525(3) 0.43281(13) 0.0484(9) Uani 1 1 d . . . . .
C3A C 0.2090(2) 0.3975(4) 0.76368(13) 0.0513(10) Uani 1 1 d . . . . .
C4 C 0.2840(3) 0.4349(4) 0.40197(16) 0.0665(14) Uani 1 1 d . . . . .
H4 H 0.253394 0.486142 0.391230 0.080 Uiso 1 1 calc R U . . .
C4A C 0.2199(3) 0.3095(5) 0.79266(19) 0.0795(16) Uani 1 1 d . . . . .
H4A H 0.187245 0.256565 0.797039 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3484(4) 0.4414(5) 0.3870(2) 0.0852(19) Uani 1 1 d . . . . .
H5 H 0.360747 0.498122 0.366756 0.102 Uiso 1 1 calc R U . . .
C5A C 0.2789(3) 0.2981(6) 0.8156(2) 0.100(2) Uani 1 1 d . . . . .
H5A H 0.285980 0.237037 0.834948 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3938(3) 0.3659(6) 0.4015(2) 0.091(2) Uani 1 1 d . . . . .
H6 H 0.436699 0.370204 0.391004 0.109 Uiso 1 1 calc R U . . .
C6A C 0.3261(3) 0.3749(7) 0.8101(2) 0.0888(19) Uani 1 1 d . . . . .
H6A H 0.365947 0.366359 0.825348 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3751(3) 0.2830(5) 0.4321(2) 0.0810(16) Uani 1 1 d . . . . .
H7 H 0.405537 0.231074 0.442461 0.097 Uiso 1 1 calc R U . . .
C7A C 0.3158(3) 0.4647(6) 0.7824(2) 0.0831(16) Uani 1 1 d . . . . .
H7A H 0.348078 0.518630 0.779380 0.100 Uiso 1 1 calc R U . . .
C8 C 0.3115(2) 0.2770(5) 0.44733(17) 0.0651(12) Uani 1 1 d . . . . .
H8 H 0.299470 0.220698 0.467870 0.078 Uiso 1 1 calc R U . . .
C8A C 0.2577(3) 0.4764(5) 0.75892(17) 0.0703(13) Uani 1 1 d . . . . .
H8A H 0.251201 0.537676 0.739664 0.084 Uiso 1 1 calc R U . . .
C9 C 0.2122(2) 0.4449(4) 0.53010(12) 0.0459(9) Uani 1 1 d . . . . .
C9A C 0.2078(2) 0.3422(4) 0.65863(12) 0.0525(10) Uani 1 1 d . . . . .
C10 C 0.4224(2) 0.4663(6) 0.5946(3) 0.094(2) Uani 1 1 d . . . . .
H10 H 0.440543 0.534277 0.585909 0.113 Uiso 1 1 calc R U . . .
C11 C 0.4096(2) 0.3868(5) 0.5611(2) 0.0753(15) Uani 1 1 d . . . . .
H11 H 0.419247 0.400910 0.529981 0.090 Uiso 1 1 calc R U . . .
C12 C 0.3822(2) 0.2854(5) 0.5740(2) 0.0695(13) Uani 1 1 d . . . . .
H12 H 0.373953 0.232191 0.551226 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3672(3) 0.2621(5) 0.6189(2) 0.0838(17) Uani 1 1 d . . . . .
H13 H 0.348523 0.193970 0.626734 0.101 Uiso 1 1 calc R U . . .
C14 C 0.3802(4) 0.3429(8) 0.6540(2) 0.111(3) Uani 1 1 d . . . . .
H14 H 0.370296 0.328291 0.685081 0.133 Uiso 1 1 calc R U . . .
C15 C 0.4084(3) 0.4456(8) 0.6410(3) 0.110(3) Uani 1 1 d . . . . .
H15 H 0.417576 0.499074 0.663525 0.132 Uiso 1 1 calc R U . . .
B3 B 0.1739(3) 0.2438(4) 0.48820(17) 0.0528(11) Uani 1 1 d . . . . .
H3 H 0.209796 0.191308 0.506433 0.063 Uiso 1 1 calc R U . . .
B3A B 0.1355(2) 0.5132(4) 0.69865(15) 0.0526(11) Uani 1 1 d . . . . .
H3AA H 0.172557 0.577712 0.692187 0.063 Uiso 1 1 calc R U . . .
B4 B 0.1052(3) 0.2999(5) 0.51748(17) 0.0591(12) Uani 1 1 d . . . . .
H4B H 0.096296 0.283683 0.554681 0.071 Uiso 1 1 calc R U . . .
B4A B 0.0875(3) 0.4553(6) 0.65268(19) 0.0665(15) Uani 1 1 d . . . . .
H4AA H 0.093095 0.482757 0.616319 0.080 Uiso 1 1 calc R U . . .
B5 B 0.0863(3) 0.4305(5) 0.49198(18) 0.0575(12) Uani 1 1 d . . . . .
H5B H 0.065102 0.498699 0.512636 0.069 Uiso 1 1 calc R U . . .
B5A B 0.0712(4) 0.3152(7) 0.6666(2) 0.090(2) Uani 1 1 d . . . . .
H5AA H 0.066203 0.251507 0.639309 0.108 Uiso 1 1 calc R U . . .
B6 B 0.1442(3) 0.4554(4) 0.44711(16) 0.0525(11) Uani 1 1 d . . . . .
H6B H 0.161177 0.540002 0.438743 0.063 Uiso 1 1 calc R U . . .
B6A B 0.1084(3) 0.2835(6) 0.72073(19) 0.0771(19) Uani 1 1 d . . . . .
H6AA H 0.127718 0.199974 0.728320 0.092 Uiso 1 1 calc R U . . .
B7 B 0.1527(3) 0.2223(5) 0.42896(19) 0.0612(13) Uani 1 1 d . . . . .
H7B H 0.174735 0.155044 0.408225 0.073 Uiso 1 1 calc R U . . .
B7A B 0.0892(3) 0.5110(6) 0.75070(19) 0.0729(17) Uani 1 1 d . . . . .
H7AA H 0.095678 0.574407 0.777974 0.088 Uiso 1 1 calc R U . . .
B8 B 0.0951(3) 0.1957(5) 0.4736(2) 0.0669(14) Uani 1 1 d . . . . .
H8B H 0.079128 0.110629 0.482173 0.080 Uiso 1 1 calc R U . . .
B8A B 0.0503(3) 0.5411(8) 0.6964(2) 0.085(2) Uani 1 1 d . . . . .
H8AA H 0.030913 0.624364 0.688462 0.102 Uiso 1 1 calc R U . . .
B9 B 0.0408(3) 0.3113(6) 0.47621(19) 0.0673(15) Uani 1 1 d . . . . .
H9 H -0.010709 0.301617 0.486425 0.081 Uiso 1 1 calc R U . . .
B9A B 0.0110(3) 0.4180(8) 0.6766(2) 0.108(3) Uani 1 1 d . . . . .
H9A H -0.034033 0.421218 0.655722 0.130 Uiso 1 1 calc R U . . .
B10 B 0.0652(3) 0.4084(5) 0.4328(2) 0.0665(15) Uani 1 1 d . . . . .
H10A H 0.029845 0.462146 0.414711 0.080 Uiso 1 1 calc R U . . .
B10A B 0.0241(4) 0.3140(9) 0.7196(3) 0.113(4) Uani 1 1 d . . . . .
H10B H -0.012775 0.249641 0.726903 0.136 Uiso 1 1 calc R U . . .
B11 B 0.1344(3) 0.3525(5) 0.40371(16) 0.0610(13) Uani 1 1 d . . . . .
H11A H 0.144362 0.370222 0.366767 0.073 Uiso 1 1 calc R U . . .
B11A B 0.0728(3) 0.3699(7) 0.7645(2) 0.082(2) Uani 1 1 d . . . . .
H11B H 0.068883 0.341788 0.800844 0.099 Uiso 1 1 calc R U . . .
B12 B 0.0704(3) 0.2621(5) 0.4216(2) 0.0691(15) Uani 1 1 d . . . . .
H12A H 0.038190 0.220384 0.396379 0.083 Uiso 1 1 calc R U . . .
B12A B 0.0123(3) 0.4516(10) 0.7371(2) 0.107(3) Uani 1 1 d . . . . .
H12B H -0.032361 0.476939 0.755632 0.129 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
Ru1 O1 2.103(3) . ?
Ru1 O1A 2.080(3) . ?
Ru1 O3 2.122(3) . ?
Ru1 C10 2.134(5) . ?
Ru1 C11 2.153(5) . ?
Ru1 C12 2.160(5) . ?
Ru1 C13 2.161(5) . ?
Ru1 C14 2.141(5) . ?
Ru1 C15 2.132(5) . ?
O1 C9 1.248(5) . ?
O1A C9A 1.258(5) . ?
O2 C9 1.226(5) . ?
O2A C9A 1.226(5) . ?
O3 H3A 0.8585 . ?
O3 H3B 0.8590 . ?
C1 C2 1.688(5) . ?
C1 C9 1.533(5) . ?
C1 B3 1.716(6) . ?
C1 B4 1.702(7) . ?
C1 B5 1.718(6) . ?
C1 B6 1.720(6) . ?
C1A C2A 1.688(5) . ?
C1A C9A 1.540(6) . ?
C1A B3A 1.723(7) . ?
C1A B4A 1.695(7) . ?
C1A B5A 1.693(7) . ?
C1A B6A 1.730(6) . ?
C2 C3 1.500(6) . ?
C2 B3 1.727(6) . ?
C2 B6 1.744(6) . ?
C2 B7 1.704(6) . ?
C2 B11 1.725(6) . ?
C2A C3A 1.500(6) . ?
C2A B3A 1.722(6) . ?
C2A B6A 1.749(7) . ?
C2A B7A 1.713(7) . ?
C2A B11A 1.708(7) . ?
C3 C4 1.382(6) . ?
C3 C8 1.374(6) . ?
C3A C4A 1.363(7) . ?
C3A C8A 1.382(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.383(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.345(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.356(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(7) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.373(7) . ?
C8 H8 0.9300 . ?
C8A H8A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(9) . ?
C10 C15 1.385(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.352(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(12) . ?
C15 H15 0.9300 . ?
B3 H3 1.1000 . ?
B3 B4 1.771(7) . ?
B3 B7 1.773(7) . ?
B3 B8 1.762(8) . ?
B3A H3AA 1.1000 . ?
B3A B4A 1.785(8) . ?
B3A B7A 1.768(7) . ?
B3A B8A 1.775(7) . ?
B4 H4B 1.1000 . ?
B4 B5 1.772(8) . ?
B4 B8 1.786(8) . ?
B4 B9 1.777(7) . ?
B4A H4AA 1.1000 . ?
B4A B5A 1.761(10) . ?
B4A B8A 1.792(10) . ?
B4A B9A 1.768(8) . ?
B5 H5B 1.1000 . ?
B5 B6 1.775(8) . ?
B5 B9 1.766(8) . ?
B5 B10 1.772(7) . ?
B5A H5AA 1.1000 . ?
B5A B6A 1.770(8) . ?
B5A B9A 1.769(13) . ?
B5A B10A 1.799(11) . ?
B6 H6B 1.1000 . ?
B6 B10 1.760(8) . ?
B6 B11 1.766(7) . ?
B6A H6AA 1.1000 . ?
B6A B10A 1.765(11) . ?
B6A B11A 1.783(11) . ?
B7 H7B 1.1000 . ?
B7 B8 1.770(8) . ?
B7 B11 1.762(8) . ?
B7 B12 1.763(9) . ?
B7A H7AA 1.1000 . ?
B7A B8A 1.786(8) . ?
B7A B11A 1.771(10) . ?
B7A B12A 1.772(10) . ?
B8 H8B 1.1000 . ?
B8 B9 1.781(9) . ?
B8 B12 1.766(8) . ?
B8A H8AA 1.1000 . ?
B8A B9A 1.776(12) . ?
B8A B12A 1.767(10) . ?
B9 H9 1.1000 . ?
B9 B10 1.778(9) . ?
B9 B12 1.780(8) . ?
B9A H9A 1.1000 . ?
B9A B10A 1.774(10) . ?
B9A B12A 1.780(11) . ?
B10 H10A 1.1000 . ?
B10 B11 1.775(8) . ?
B10 B12 1.788(9) . ?
B10A H10B 1.1000 . ?
B10A B11A 1.761(10) . ?
B10A B12A 1.743(15) . ?
B11 H11A 1.1000 . ?
B11 B12 1.776(8) . ?
B11A H11B 1.1000 . ?
B11A B12A 1.764(10) . ?
B12 H12A 1.1000 . ?
B12A H12B 1.1000 . ?

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 Ru1 O3 87.49(12) . . ?
O1 Ru1 C10 127.8(2) . . ?
O1 Ru1 C11 96.44(18) . . ?
O1 Ru1 C12 87.60(16) . . ?
O1 Ru1 C13 106.2(2) . . ?
O1 Ru1 C14 143.0(3) . . ?
O1 Ru1 C15 164.5(3) . . ?
O1A Ru1 O1 82.30(12) . . ?
O1A Ru1 O3 80.36(12) . . ?
O1A Ru1 C10 147.4(2) . . ?
O1A Ru1 C11 170.92(19) . . ?
O1A Ru1 C12 133.31(17) . . ?
O1A Ru1 C13 104.13(18) . . ?
O1A Ru1 C14 94.8(2) . . ?
O1A Ru1 C15 113.1(3) . . ?
O3 Ru1 C10 88.2(2) . . ?
O3 Ru1 C11 108.61(19) . . ?
O3 Ru1 C12 144.75(18) . . ?
O3 Ru1 C13 166.0(2) . . ?
O3 Ru1 C14 128.5(3) . . ?
O3 Ru1 C15 96.6(3) . . ?
C10 Ru1 C11 37.5(2) . . ?
C10 Ru1 C12 67.9(2) . . ?
C10 Ru1 C13 81.0(3) . . ?
C10 Ru1 C14 68.9(3) . . ?
C11 Ru1 C12 37.6(2) . . ?
C11 Ru1 C13 67.5(2) . . ?
C12 Ru1 C13 36.5(2) . . ?
C14 Ru1 C11 80.8(2) . . ?
C14 Ru1 C12 67.7(3) . . ?
C14 Ru1 C13 38.7(3) . . ?
C15 Ru1 C10 37.9(3) . . ?
C15 Ru1 C11 68.1(3) . . ?
C15 Ru1 C12 80.4(2) . . ?
C15 Ru1 C13 69.4(3) . . ?
C15 Ru1 C14 38.6(3) . . ?
C9 O1 Ru1 128.9(3) . . ?
C9A O1A Ru1 127.6(3) . . ?
Ru1 O3 H3A 110.2 . . ?
Ru1 O3 H3B 109.7 . . ?
H3A O3 H3B 108.7 . . ?
C2 C1 B3 61.0(2) . . ?
C2 C1 B4 111.4(3) . . ?
C2 C1 B5 111.5(3) . . ?
C2 C1 B6 61.6(2) . . ?
C9 C1 C2 118.5(3) . . ?
C9 C1 B3 119.6(3) . . ?
C9 C1 B4 121.3(3) . . ?
C9 C1 B5 119.2(3) . . ?
C9 C1 B6 116.0(3) . . ?
B3 C1 B5 113.6(3) . . ?
B3 C1 B6 113.1(3) . . ?
B4 C1 B3 62.4(3) . . ?
B4 C1 B5 62.4(3) . . ?
B4 C1 B6 113.6(3) . . ?
B5 C1 B6 62.2(3) . . ?
C2A C1A B3A 60.6(2) . . ?
C2A C1A B4A 111.4(4) . . ?
C2A C1A B5A 111.4(4) . . ?
C2A C1A B6A 61.5(3) . . ?
C9A C1A C2A 117.1(3) . . ?
C9A C1A B3A 116.7(4) . . ?
C9A C1A B4A 121.1(3) . . ?
C9A C1A B5A 121.6(4) . . ?
C9A C1A B6A 117.3(4) . . ?
B3A C1A B6A 113.2(4) . . ?
B4A C1A B3A 63.0(3) . . ?
B4A C1A B6A 114.0(4) . . ?
B5A C1A B3A 114.2(5) . . ?
B5A C1A B4A 62.6(4) . . ?
B5A C1A B6A 62.3(3) . . ?
C1 C2 B3 60.3(2) . . ?
C1 C2 B6 60.1(2) . . ?
C1 C2 B7 109.3(3) . . ?
C1 C2 B11 108.8(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 B3 118.8(3) . . ?
C3 C2 B6 119.2(4) . . ?
C3 C2 B7 120.8(3) . . ?
C3 C2 B11 120.8(3) . . ?
B3 C2 B6 111.3(3) . . ?
B7 C2 B3 62.2(3) . . ?
B7 C2 B6 111.6(4) . . ?
B7 C2 B11 61.8(3) . . ?
B11 C2 B3 112.4(4) . . ?
B11 C2 B6 61.2(3) . . ?
C1A C2A B3A 60.7(3) . . ?
C1A C2A B6A 60.4(3) . . ?
C1A C2A B7A 109.9(3) . . ?
C1A C2A B11A 109.7(4) . . ?
C3A C2A C1A 117.6(3) . . ?
C3A C2A B3A 118.4(4) . . ?
C3A C2A B6A 116.2(4) . . ?
C3A C2A B7A 123.3(4) . . ?
C3A C2A B11A 122.0(3) . . ?
B3A C2A B6A 112.3(3) . . ?
B7A C2A B3A 62.0(3) . . ?
B7A C2A B6A 113.2(4) . . ?
B11A C2A B3A 112.9(4) . . ?
B11A C2A B6A 62.1(4) . . ?
B11A C2A B7A 62.4(4) . . ?
C4 C3 C2 120.0(4) . . ?
C8 C3 C2 121.1(4) . . ?
C8 C3 C4 118.5(5) . . ?
C4A C3A C2A 119.8(4) . . ?
C4A C3A C8A 118.3(5) . . ?
C8A C3A C2A 121.9(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3A C4A H4A 119.7 . . ?
C3A C4A C5A 120.7(5) . . ?
C5A C4A H4A 119.7 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A C4A 120.3(5) . . ?
C6A C5A H5A 119.9 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.1(5) . . ?
C7A C6A H6A 120.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 119.9 . . ?
C6A C7A H7A 119.8 . . ?
C6A C7A C8A 120.3(6) . . ?
C8A C7A H7A 119.8 . . ?
C3 C8 C7 121.4(5) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C3A C8A H8A 119.8 . . ?
C7A C8A C3A 120.4(5) . . ?
C7A C8A H8A 119.8 . . ?
O1 C9 C1 114.0(4) . . ?
O2 C9 O1 128.7(4) . . ?
O2 C9 C1 117.3(4) . . ?
O1A C9A C1A 112.8(4) . . ?
O2A C9A O1A 128.9(5) . . ?
O2A C9A C1A 118.3(4) . . ?
Ru1 C10 H10 129.7 . . ?
C11 C10 Ru1 72.0(3) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C15 120.4(7) . . ?
C15 C10 Ru1 71.0(4) . . ?
C15 C10 H10 119.8 . . ?
Ru1 C11 H11 130.5 . . ?
C10 C11 Ru1 70.5(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 Ru1 71.5(3) . . ?
C12 C11 H11 120.1 . . ?
Ru1 C12 H12 131.1 . . ?
C11 C12 Ru1 70.9(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 Ru1 71.8(3) . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12 119.1 . . ?
Ru1 C13 H13 130.6 . . ?
C12 C13 Ru1 71.7(3) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 Ru1 69.9(3) . . ?
C14 C13 H13 120.3 . . ?
Ru1 C14 H14 130.1 . . ?
C13 C14 Ru1 71.4(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 Ru1 70.4(3) . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
Ru1 C15 H15 130.3 . . ?
C10 C15 Ru1 71.1(3) . . ?
C10 C15 C14 119.8(6) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 Ru1 71.1(3) . . ?
C14 C15 H15 120.1 . . ?
C1 B3 C2 58.7(2) . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 58.4(3) . . ?
C1 B3 B7 105.0(3) . . ?
C1 B3 B8 105.4(4) . . ?
C2 B3 H3 123.4 . . ?
C2 B3 B4 106.4(3) . . ?
C2 B3 B7 58.3(3) . . ?
C2 B3 B8 105.8(4) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B7 108.4(4) . . ?
B7 B3 H3 122.4 . . ?
B8 B3 H3 122.4 . . ?
B8 B3 B4 60.7(3) . . ?
B8 B3 B7 60.1(3) . . ?
C1A B3A H3AA 124.3 . . ?
C1A B3A B4A 57.7(3) . . ?
C1A B3A B7A 105.7(4) . . ?
C1A B3A B8A 104.8(5) . . ?
C2A B3A C1A 58.7(2) . . ?
C2A B3A H3AA 123.6 . . ?
C2A B3A B4A 105.7(4) . . ?
C2A B3A B7A 58.8(3) . . ?
C2A B3A B8A 105.7(4) . . ?
B4A B3A H3AA 122.0 . . ?
B7A B3A H3AA 121.5 . . ?
B7A B3A B4A 108.8(4) . . ?
B7A B3A B8A 60.5(3) . . ?
B8A B3A H3AA 122.6 . . ?
B8A B3A B4A 60.4(4) . . ?
C1 B4 B3 59.2(3) . . ?
C1 B4 H4B 124.2 . . ?
C1 B4 B5 59.2(3) . . ?
C1 B4 B8 104.9(3) . . ?
C1 B4 B9 105.1(4) . . ?
B3 B4 H4B 121.6 . . ?
B3 B4 B5 108.3(4) . . ?
B3 B4 B8 59.4(3) . . ?
B3 B4 B9 107.6(4) . . ?
B5 B4 H4B 121.4 . . ?
B5 B4 B8 107.7(4) . . ?
B5 B4 B9 59.7(3) . . ?
B8 B4 H4B 122.7 . . ?
B9 B4 H4B 122.5 . . ?
B9 B4 B8 60.0(3) . . ?
C1A B4A B3A 59.3(3) . . ?
C1A B4A H4AA 124.2 . . ?
C1A B4A B5A 58.6(3) . . ?
C1A B4A B8A 105.2(4) . . ?
C1A B4A B9A 105.0(4) . . ?
B3A B4A H4AA 121.7 . . ?
B3A B4A B8A 59.5(3) . . ?
B5A B4A B3A 108.0(4) . . ?
B5A B4A H4AA 121.4 . . ?
B5A B4A B8A 108.0(5) . . ?
B5A B4A B9A 60.2(5) . . ?
B8A B4A H4AA 122.4 . . ?
B9A B4A B3A 107.4(4) . . ?
B9A B4A H4AA 122.5 . . ?
B9A B4A B8A 59.8(4) . . ?
C1 B5 B4 58.4(3) . . ?
C1 B5 H5B 124.6 . . ?
C1 B5 B6 59.0(3) . . ?
C1 B5 B9 104.9(4) . . ?
C1 B5 B10 105.1(4) . . ?
B4 B5 H5B 121.5 . . ?
B4 B5 B6 107.6(4) . . ?
B6 B5 H5B 121.9 . . ?
B9 B5 B4 60.3(3) . . ?
B9 B5 H5B 122.2 . . ?
B9 B5 B6 107.6(4) . . ?
B9 B5 B10 60.3(3) . . ?
B10 B5 B4 108.4(4) . . ?
B10 B5 H5B 122.1 . . ?
B10 B5 B6 59.5(3) . . ?
C1A B5A B4A 58.7(3) . . ?
C1A B5A H5AA 124.2 . . ?
C1A B5A B6A 59.9(3) . . ?
C1A B5A B9A 105.1(5) . . ?
C1A B5A B10A 104.7(4) . . ?
B4A B5A H5AA 121.3 . . ?
B4A B5A B6A 108.9(5) . . ?
B4A B5A B9A 60.1(4) . . ?
B4A B5A B10A 107.5(6) . . ?
B6A B5A H5AA 121.0 . . ?
B6A B5A B10A 59.3(4) . . ?
B9A B5A H5AA 122.4 . . ?
B9A B5A B6A 107.9(6) . . ?
B9A B5A B10A 59.6(5) . . ?
B10A B5A H5AA 123.1 . . ?
C1 B6 C2 58.3(2) . . ?
C1 B6 B5 58.9(3) . . ?
C1 B6 H6B 124.0 . . ?
C1 B6 B10 105.5(4) . . ?
C1 B6 B11 105.5(3) . . ?
C2 B6 B5 106.3(3) . . ?
C2 B6 H6B 123.3 . . ?
C2 B6 B10 106.2(4) . . ?
C2 B6 B11 58.9(3) . . ?
B5 B6 H6B 121.7 . . ?
B10 B6 B5 60.2(3) . . ?
B10 B6 H6B 122.4 . . ?
B10 B6 B11 60.5(3) . . ?
B11 B6 B5 108.5(4) . . ?
B11 B6 H6B 121.9 . . ?
C1A B6A C2A 58.0(3) . . ?
C1A B6A B5A 57.9(3) . . ?
C1A B6A H6AA 124.7 . . ?
C1A B6A B10A 104.6(4) . . ?
C1A B6A B11A 104.4(4) . . ?
C2A B6A B5A 105.1(4) . . ?
C2A B6A H6AA 124.6 . . ?
C2A B6A B10A 104.2(6) . . ?
C2A B6A B11A 57.8(3) . . ?
B5A B6A H6AA 121.6 . . ?
B5A B6A B11A 108.4(6) . . ?
B10A B6A B5A 61.2(4) . . ?
B10A B6A H6AA 123.0 . . ?
B10A B6A B11A 59.5(5) . . ?
B11A B6A H6AA 122.5 . . ?
C2 B7 B3 59.5(3) . . ?
C2 B7 H7B 122.9 . . ?
C2 B7 B8 106.5(4) . . ?
C2 B7 B11 59.7(3) . . ?
C2 B7 B12 107.0(4) . . ?
B3 B7 H7B 121.6 . . ?
B8 B7 B3 59.7(3) . . ?
B8 B7 H7B 122.1 . . ?
B11 B7 B3 108.5(4) . . ?
B11 B7 H7B 121.1 . . ?
B11 B7 B8 108.5(4) . . ?
B11 B7 B12 60.5(3) . . ?
B12 B7 B3 108.0(4) . . ?
B12 B7 H7B 121.8 . . ?
B12 B7 B8 60.0(3) . . ?
C2A B7A B3A 59.3(3) . . ?
C2A B7A H7AA 124.1 . . ?
C2A B7A B8A 105.6(4) . . ?
C2A B7A B11A 58.7(3) . . ?
C2A B7A B12A 104.8(6) . . ?
B3A B7A H7AA 121.7 . . ?
B3A B7A B8A 59.9(3) . . ?
B3A B7A B11A 107.7(5) . . ?
B3A B7A B12A 107.2(5) . . ?
B8A B7A H7AA 122.3 . . ?
B11A B7A H7AA 121.8 . . ?
B11A B7A B8A 107.7(5) . . ?
B11A B7A B12A 59.7(4) . . ?
B12A B7A H7AA 122.9 . . ?
B12A B7A B8A 59.6(4) . . ?
B3 B8 B4 59.9(3) . . ?
B3 B8 B7 60.3(3) . . ?
B3 B8 H8B 121.6 . . ?
B3 B8 B9 107.8(4) . . ?
B3 B8 B12 108.3(4) . . ?
B4 B8 H8B 121.9 . . ?
B7 B8 B4 107.9(4) . . ?
B7 B8 H8B 121.8 . . ?
B7 B8 B9 107.8(4) . . ?
B9 B8 B4 59.8(3) . . ?
B9 B8 H8B 121.9 . . ?
B12 B8 B4 108.1(4) . . ?
B12 B8 B7 59.8(3) . . ?
B12 B8 H8B 121.5 . . ?
B12 B8 B9 60.2(3) . . ?
B3A B8A B4A 60.1(3) . . ?
B3A B8A B7A 59.6(3) . . ?
B3A B8A H8AA 122.2 . . ?
B3A B8A B9A 107.5(5) . . ?
B4A B8A H8AA 122.0 . . ?
B7A B8A B4A 107.8(4) . . ?
B7A B8A H8AA 121.7 . . ?
B9A B8A B4A 59.4(4) . . ?
B9A B8A B7A 108.2(5) . . ?
B9A B8A H8AA 121.7 . . ?
B12A B8A B3A 107.1(4) . . ?
B12A B8A B4A 107.4(6) . . ?
B12A B8A B7A 59.8(4) . . ?
B12A B8A H8AA 122.0 . . ?
B12A B8A B9A 60.3(5) . . ?
B4 B9 B8 60.3(3) . . ?
B4 B9 H9 121.7 . . ?
B4 B9 B10 108.0(4) . . ?
B4 B9 B12 107.9(4) . . ?
B5 B9 B4 60.0(3) . . ?
B5 B9 B8 108.2(4) . . ?
B5 B9 H9 121.5 . . ?
B5 B9 B10 60.0(3) . . ?
B5 B9 B12 108.3(4) . . ?
B8 B9 H9 121.8 . . ?
B10 B9 B8 107.8(4) . . ?
B10 B9 H9 121.7 . . ?
B10 B9 B12 60.3(3) . . ?
B12 B9 B8 59.5(3) . . ?
B12 B9 H9 121.7 . . ?
B4A B9A B5A 59.7(4) . . ?
B4A B9A B8A 60.8(4) . . ?
B4A B9A H9A 121.4 . . ?
B4A B9A B10A 108.3(5) . . ?
B4A B9A B12A 108.0(5) . . ?
B5A B9A B8A 108.4(4) . . ?
B5A B9A H9A 121.3 . . ?
B5A B9A B10A 61.0(5) . . ?
B5A B9A B12A 107.8(5) . . ?
B8A B9A H9A 121.7 . . ?
B8A B9A B12A 59.6(5) . . ?
B10A B9A B8A 107.2(5) . . ?
B10A B9A H9A 122.0 . . ?
B10A B9A B12A 58.7(5) . . ?
B12A B9A H9A 122.4 . . ?
B5 B10 B9 59.7(3) . . ?
B5 B10 H10A 121.6 . . ?
B5 B10 B11 108.2(4) . . ?
B5 B10 B12 107.7(4) . . ?
B6 B10 B5 60.3(3) . . ?
B6 B10 B9 107.8(4) . . ?
B6 B10 H10A 121.8 . . ?
B6 B10 B11 59.9(3) . . ?
B6 B10 B12 107.6(4) . . ?
B9 B10 H10A 122.0 . . ?
B9 B10 B12 59.9(3) . . ?
B11 B10 B9 107.8(4) . . ?
B11 B10 H10A 121.7 . . ?
B11 B10 B12 59.8(3) . . ?
B12 B10 H10A 122.0 . . ?
B5A B10A H10B 122.3 . . ?
B6A B10A B5A 59.5(4) . . ?
B6A B10A B9A 107.9(4) . . ?
B6A B10A H10B 121.4 . . ?
B9A B10A B5A 59.3(4) . . ?
B9A B10A H10B 121.6 . . ?
B11A B10A B5A 108.1(4) . . ?
B11A B10A B6A 60.8(4) . . ?
B11A B10A B9A 108.9(6) . . ?
B11A B10A H10B 121.0 . . ?
B12A B10A B5A 108.1(5) . . ?
B12A B10A B6A 109.1(5) . . ?
B12A B10A B9A 60.8(5) . . ?
B12A B10A H10B 121.0 . . ?
B12A B10A B11A 60.5(5) . . ?
C2 B11 B6 59.9(3) . . ?
C2 B11 B7 58.5(3) . . ?
C2 B11 B10 106.3(3) . . ?
C2 B11 H11A 123.6 . . ?
C2 B11 B12 105.5(4) . . ?
B6 B11 B10 59.6(3) . . ?
B6 B11 H11A 121.5 . . ?
B6 B11 B12 107.9(4) . . ?
B7 B11 B6 107.9(3) . . ?
B7 B11 B10 108.2(4) . . ?
B7 B11 H11A 121.9 . . ?
B7 B11 B12 59.8(3) . . ?
B10 B11 H11A 121.8 . . ?
B10 B11 B12 60.5(3) . . ?
B12 B11 H11A 122.2 . . ?
C2A B11A B6A 60.1(3) . . ?
C2A B11A B7A 59.0(3) . . ?
C2A B11A B10A 106.1(4) . . ?
C2A B11A H11B 123.5 . . ?
C2A B11A B12A 105.4(4) . . ?
B6A B11A H11B 121.3 . . ?
B7A B11A B6A 108.8(4) . . ?
B7A B11A H11B 121.2 . . ?
B10A B11A B6A 59.7(5) . . ?
B10A B11A B7A 108.0(5) . . ?
B10A B11A H11B 122.4 . . ?
B10A B11A B12A 59.3(5) . . ?
B12A B11A B6A 107.3(5) . . ?
B12A B11A B7A 60.2(4) . . ?
B12A B11A H11B 122.8 . . ?
B7 B12 B8 60.2(3) . . ?
B7 B12 B9 108.1(4) . . ?
B7 B12 B10 107.5(4) . . ?
B7 B12 B11 59.7(3) . . ?
B7 B12 H12A 121.8 . . ?
B8 B12 B9 60.3(3) . . ?
B8 B12 B10 108.0(4) . . ?
B8 B12 B11 108.0(4) . . ?
B8 B12 H12A 121.5 . . ?
B9 B12 B10 59.8(3) . . ?
B9 B12 H12A 121.7 . . ?
B10 B12 H12A 122.0 . . ?
B11 B12 B9 107.6(4) . . ?
B11 B12 B10 59.7(3) . . ?
B11 B12 H12A 122.0 . . ?
B7A B12A B9A 108.6(4) . . ?
B7A B12A H12B 121.3 . . ?
B8A B12A B7A 60.6(4) . . ?
B8A B12A B9A 60.1(4) . . ?
B8A B12A H12B 121.1 . . ?
B9A B12A H12B 121.4 . . ?
B10A B12A B7A 108.7(5) . . ?
B10A B12A B8A 109.0(5) . . ?
B10A B12A B9A 60.5(5) . . ?
B10A B12A B11A 60.3(5) . . ?
B10A B12A H12B 121.1 . . ?
B11A B12A B7A 60.1(4) . . ?
B11A B12A B8A 108.8(4) . . ?
B11A B12A B9A 108.6(6) . . ?
B11A B12A H12B 121.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O2A 0.86 1.92 2.711(5) 153.6 7_665 yes
O3 H3B O2 0.86 1.79 2.572(4) 150.4 . yes

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
Ru1 O1 C9 O2 8.2(7) . . . . ?
Ru1 O1 C9 C1 -169.8(3) . . . . ?
Ru1 O1A C9A O2A 5.0(7) . . . . ?
Ru1 O1A C9A C1A -174.6(2) . . . . ?
Ru1 C10 C11 C12 -53.7(4) . . . . ?
Ru1 C10 C15 C14 53.8(6) . . . . ?
Ru1 C11 C12 C13 -52.9(4) . . . . ?
Ru1 C12 C13 C14 -53.1(5) . . . . ?
Ru1 C13 C14 C15 -53.8(5) . . . . ?
Ru1 C14 C15 C10 -53.8(5) . . . . ?
C1 C2 C3 C4 -103.0(4) . . . . ?
C1 C2 C3 C8 84.3(5) . . . . ?
C1 C2 B3 B4 35.2(3) . . . . ?
C1 C2 B3 B7 137.0(4) . . . . ?
C1 C2 B3 B8 98.6(4) . . . . ?
C1 C2 B6 B5 -35.6(3) . . . . ?
C1 C2 B6 B10 -98.5(4) . . . . ?
C1 C2 B6 B11 -137.7(4) . . . . ?
C1 C2 B7 B3 -38.9(3) . . . . ?
C1 C2 B7 B8 -0.6(5) . . . . ?
C1 C2 B7 B11 101.5(4) . . . . ?
C1 C2 B7 B12 62.3(4) . . . . ?
C1 C2 B11 B6 38.1(3) . . . . ?
C1 C2 B11 B7 -102.4(4) . . . . ?
C1 C2 B11 B10 -0.8(5) . . . . ?
C1 C2 B11 B12 -63.9(4) . . . . ?
C1 B3 B4 B5 34.4(3) . . . . ?
C1 B3 B4 B8 134.5(4) . . . . ?
C1 B3 B4 B9 97.4(4) . . . . ?
C1 B3 B7 C2 37.1(3) . . . . ?
C1 B3 B7 B8 -99.3(4) . . . . ?
C1 B3 B7 B11 1.7(5) . . . . ?
C1 B3 B7 B12 -62.4(5) . . . . ?
C1 B3 B8 B4 -39.0(3) . . . . ?
C1 B3 B8 B7 98.7(4) . . . . ?
C1 B3 B8 B9 -2.0(5) . . . . ?
C1 B3 B8 B12 61.7(5) . . . . ?
C1 B4 B5 B6 33.8(3) . . . . ?
C1 B4 B5 B9 134.4(4) . . . . ?
C1 B4 B5 B10 96.7(4) . . . . ?
C1 B4 B8 B3 39.3(3) . . . . ?
C1 B4 B8 B7 1.4(5) . . . . ?
C1 B4 B8 B9 -99.1(4) . . . . ?
C1 B4 B8 B12 -61.8(5) . . . . ?
C1 B4 B9 B5 -39.5(3) . . . . ?
C1 B4 B9 B8 98.7(4) . . . . ?
C1 B4 B9 B10 -2.0(5) . . . . ?
C1 B4 B9 B12 61.8(5) . . . . ?
C1 B5 B6 C2 35.3(3) . . . . ?
C1 B5 B6 B10 135.0(4) . . . . ?
C1 B5 B6 B11 97.3(4) . . . . ?
C1 B5 B9 B4 39.0(3) . . . . ?
C1 B5 B9 B8 1.4(5) . . . . ?
C1 B5 B9 B10 -99.1(4) . . . . ?
C1 B5 B9 B12 -61.6(5) . . . . ?
C1 B5 B10 B6 -38.9(3) . . . . ?
C1 B5 B10 B9 98.8(4) . . . . ?
C1 B5 B10 B11 -1.5(5) . . . . ?
C1 B5 B10 B12 61.7(5) . . . . ?
C1 B6 B10 B5 38.9(3) . . . . ?
C1 B6 B10 B9 1.4(5) . . . . ?
C1 B6 B10 B11 -99.3(4) . . . . ?
C1 B6 B10 B12 -61.8(5) . . . . ?
C1 B6 B11 C2 -36.5(3) . . . . ?
C1 B6 B11 B7 -1.7(5) . . . . ?
C1 B6 B11 B10 99.3(4) . . . . ?
C1 B6 B11 B12 61.4(5) . . . . ?
C1A C2A C3A C4A -104.4(5) . . . . ?
C1A C2A C3A C8A 77.0(6) . . . . ?
C1A C2A B3A B4A 34.9(3) . . . . ?
C1A C2A B3A B7A 137.8(4) . . . . ?
C1A C2A B3A B8A 98.0(4) . . . . ?
C1A C2A B6A B5A -35.1(4) . . . . ?
C1A C2A B6A B10A -98.6(4) . . . . ?
C1A C2A B6A B11A -137.6(4) . . . . ?
C1A C2A B7A B3A -38.5(4) . . . . ?
C1A C2A B7A B8A 1.0(6) . . . . ?
C1A C2A B7A B11A 102.4(4) . . . . ?
C1A C2A B7A B12A 62.9(4) . . . . ?
C1A C2A B11A B6A 38.5(4) . . . . ?
C1A C2A B11A B7A -102.7(4) . . . . ?
C1A C2A B11A B10A -1.1(7) . . . . ?
C1A C2A B11A B12A -62.9(7) . . . . ?
C1A B3A B4A B5A 34.0(4) . . . . ?
C1A B3A B4A B8A 134.8(4) . . . . ?
C1A B3A B4A B9A 97.5(5) . . . . ?
C1A B3A B7A C2A 36.6(3) . . . . ?
C1A B3A B7A B8A -98.3(5) . . . . ?
C1A B3A B7A B11A 2.2(5) . . . . ?
C1A B3A B7A B12A -60.7(6) . . . . ?
C1A B3A B8A B4A -38.4(3) . . . . ?
C1A B3A B8A B7A 100.0(4) . . . . ?
C1A B3A B8A B9A -1.2(4) . . . . ?
C1A B3A B8A B12A 62.3(6) . . . . ?
C1A B4A B5A B6A 34.1(4) . . . . ?
C1A B4A B5A B9A 134.4(5) . . . . ?
C1A B4A B5A B10A 96.9(4) . . . . ?
C1A B4A B8A B3A 39.2(4) . . . . ?
C1A B4A B8A B7A 2.2(6) . . . . ?
C1A B4A B8A B9A -98.8(4) . . . . ?
C1A B4A B8A B12A -60.9(5) . . . . ?
C1A B4A B9A B5A -39.2(4) . . . . ?
C1A B4A B9A B8A 99.1(4) . . . . ?
C1A B4A B9A B10A -0.8(8) . . . . ?
C1A B4A B9A B12A 61.4(7) . . . . ?
C1A B5A B6A C2A 35.2(4) . . . . ?
C1A B5A B6A B10A 133.3(6) . . . . ?
C1A B5A B6A B11A 95.8(5) . . . . ?
C1A B5A B9A B4A 39.2(4) . . . . ?
C1A B5A B9A B8A 1.5(5) . . . . ?
C1A B5A B9A B10A -98.4(5) . . . . ?
C1A B5A B9A B12A -61.6(6) . . . . ?
C1A B5A B10A B6A -40.6(5) . . . . ?
C1A B5A B10A B9A 99.1(6) . . . . ?
C1A B5A B10A B11A -2.6(8) . . . . ?
C1A B5A B10A B12A 61.3(6) . . . . ?
C1A B6A B10A B5A 39.6(5) . . . . ?
C1A B6A B10A B9A 3.8(8) . . . . ?
C1A B6A B10A B11A -98.3(5) . . . . ?
C1A B6A B10A B12A -60.6(5) . . . . ?
C1A B6A B11A C2A -36.2(3) . . . . ?
C1A B6A B11A B7A -1.6(5) . . . . ?
C1A B6A B11A B10A 98.7(5) . . . . ?
C1A B6A B11A B12A 62.0(6) . . . . ?
C2 C1 C9 O1 -67.7(5) . . . . ?
C2 C1 C9 O2 114.0(4) . . . . ?
C2 C1 B3 B4 -139.6(3) . . . . ?
C2 C1 B3 B7 -36.9(3) . . . . ?
C2 C1 B3 B8 -99.4(4) . . . . ?
C2 C1 B4 B3 37.5(3) . . . . ?
C2 C1 B4 B5 -103.9(3) . . . . ?
C2 C1 B4 B8 -1.9(5) . . . . ?
C2 C1 B4 B9 -64.2(4) . . . . ?
C2 C1 B5 B4 103.7(4) . . . . ?
C2 C1 B5 B6 -38.1(3) . . . . ?
C2 C1 B5 B9 63.8(4) . . . . ?
C2 C1 B5 B10 1.1(5) . . . . ?
C2 C1 B6 B5 139.3(4) . . . . ?
C2 C1 B6 B10 99.7(4) . . . . ?
C2 C1 B6 B11 36.7(3) . . . . ?
C2 C3 C4 C5 -174.0(4) . . . . ?
C2 C3 C8 C7 173.3(4) . . . . ?
C2 B3 B4 C1 -35.3(3) . . . . ?
C2 B3 B4 B5 -0.9(5) . . . . ?
C2 B3 B4 B8 99.2(4) . . . . ?
C2 B3 B4 B9 62.1(5) . . . . ?
C2 B3 B7 B8 -136.5(4) . . . . ?
C2 B3 B7 B11 -35.5(4) . . . . ?
C2 B3 B7 B12 -99.5(4) . . . . ?
C2 B3 B8 B4 -100.2(4) . . . . ?
C2 B3 B8 B7 37.5(3) . . . . ?
C2 B3 B8 B9 -63.2(4) . . . . ?
C2 B3 B8 B12 0.5(5) . . . . ?
C2 B6 B10 B5 99.8(4) . . . . ?
C2 B6 B10 B9 62.2(5) . . . . ?
C2 B6 B10 B11 -38.5(3) . . . . ?
C2 B6 B10 B12 -1.0(5) . . . . ?
C2 B6 B11 B7 34.8(4) . . . . ?
C2 B6 B11 B10 135.8(4) . . . . ?
C2 B6 B11 B12 97.9(4) . . . . ?
C2 B7 B8 B3 -38.2(4) . . . . ?
C2 B7 B8 B4 -0.5(6) . . . . ?
C2 B7 B8 B9 62.6(5) . . . . ?
C2 B7 B8 B12 100.5(4) . . . . ?
C2 B7 B11 B6 -35.4(4) . . . . ?
C2 B7 B11 B10 -98.4(4) . . . . ?
C2 B7 B11 B12 -136.1(4) . . . . ?
C2 B7 B12 B8 -99.5(4) . . . . ?
C2 B7 B12 B9 -61.5(5) . . . . ?
C2 B7 B12 B10 1.6(5) . . . . ?
C2 B7 B12 B11 38.8(3) . . . . ?
C2 B11 B12 B7 -37.8(3) . . . . ?
C2 B11 B12 B8 -0.5(5) . . . . ?
C2 B11 B12 B9 63.2(5) . . . . ?
C2 B11 B12 B10 100.3(4) . . . . ?
C2A C1A C9A O1A -93.0(4) . . . . ?
C2A C1A C9A O2A 87.3(5) . . . . ?
C2A C1A B3A B4A -139.3(4) . . . . ?
C2A C1A B3A B7A -36.7(3) . . . . ?
C2A C1A B3A B8A -99.6(3) . . . . ?
C2A C1A B4A B3A 37.6(3) . . . . ?
C2A C1A B4A B5A -103.8(5) . . . . ?
C2A C1A B4A B8A -1.7(5) . . . . ?
C2A C1A B4A B9A -63.9(6) . . . . ?
C2A C1A B5A B4A 103.8(4) . . . . ?
C2A C1A B5A B6A -38.3(5) . . . . ?
C2A C1A B5A B9A 63.9(5) . . . . ?
C2A C1A B5A B10A 2.0(7) . . . . ?
C2A C1A B6A B5A 139.0(5) . . . . ?
C2A C1A B6A B10A 97.8(5) . . . . ?
C2A C1A B6A B11A 36.1(3) . . . . ?
C2A C3A C4A C5A 179.7(6) . . . . ?
C2A C3A C8A C7A 179.4(5) . . . . ?
C2A B3A B4A C1A -35.3(3) . . . . ?
C2A B3A B4A B5A -1.3(5) . . . . ?
C2A B3A B4A B8A 99.4(4) . . . . ?
C2A B3A B4A B9A 62.2(5) . . . . ?
C2A B3A B7A B8A -134.9(5) . . . . ?
C2A B3A B7A B11A -34.4(4) . . . . ?
C2A B3A B7A B12A -97.3(6) . . . . ?
C2A B3A B8A B4A -99.4(4) . . . . ?
C2A B3A B8A B7A 39.0(4) . . . . ?
C2A B3A B8A B9A -62.3(5) . . . . ?
C2A B3A B8A B12A 1.2(7) . . . . ?
C2A B6A B10A B5A 99.7(5) . . . . ?
C2A B6A B10A B9A 63.9(7) . . . . ?
C2A B6A B10A B11A -38.2(4) . . . . ?
C2A B6A B10A B12A -0.5(5) . . . . ?
C2A B6A B11A B7A 34.5(4) . . . . ?
C2A B6A B11A B10A 134.9(4) . . . . ?
C2A B6A B11A B12A 98.1(5) . . . . ?
C2A B7A B8A B3A -39.2(4) . . . . ?
C2A B7A B8A B4A -2.0(6) . . . . ?
C2A B7A B8A B9A 60.8(5) . . . . ?
C2A B7A B8A B12A 98.3(6) . . . . ?
C2A B7A B11A B6A -35.0(4) . . . . ?
C2A B7A B11A B10A -98.3(5) . . . . ?
C2A B7A B11A B12A -134.6(5) . . . . ?
C2A B7A B12A B8A -99.7(5) . . . . ?
C2A B7A B12A B9A -62.2(7) . . . . ?
C2A B7A B12A B10A 2.0(5) . . . . ?
C2A B7A B12A B11A 39.0(4) . . . . ?
C2A B11A B12A B7A -39.2(5) . . . . ?
C2A B11A B12A B8A -1.8(9) . . . . ?
C2A B11A B12A B9A 62.0(7) . . . . ?
C2A B11A B12A B10A 99.8(5) . . . . ?
C3 C2 B3 C1 111.3(4) . . . . ?
C3 C2 B3 B4 146.5(4) . . . . ?
C3 C2 B3 B7 -111.7(4) . . . . ?
C3 C2 B3 B8 -150.1(4) . . . . ?
C3 C2 B6 C1 -111.1(4) . . . . ?
C3 C2 B6 B5 -146.6(4) . . . . ?
C3 C2 B6 B10 150.4(4) . . . . ?
C3 C2 B6 B11 111.2(4) . . . . ?
C3 C2 B7 B3 108.7(4) . . . . ?
C3 C2 B7 B8 147.0(4) . . . . ?
C3 C2 B7 B11 -110.9(4) . . . . ?
C3 C2 B7 B12 -150.1(4) . . . . ?
C3 C2 B11 B6 -108.7(4) . . . . ?
C3 C2 B11 B7 110.9(4) . . . . ?
C3 C2 B11 B10 -147.5(4) . . . . ?
C3 C2 B11 B12 149.3(4) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C3A C2A B3A C1A 107.5(4) . . . . ?
C3A C2A B3A B4A 142.4(4) . . . . ?
C3A C2A B3A B7A -114.8(5) . . . . ?
C3A C2A B3A B8A -154.5(4) . . . . ?
C3A C2A B6A C1A -108.3(4) . . . . ?
C3A C2A B6A B5A -143.4(5) . . . . ?
C3A C2A B6A B10A 153.1(4) . . . . ?
C3A C2A B6A B11A 114.1(4) . . . . ?
C3A C2A B7A B3A 107.2(4) . . . . ?
C3A C2A B7A B8A 146.7(4) . . . . ?
C3A C2A B7A B11A -111.9(5) . . . . ?
C3A C2A B7A B12A -151.3(4) . . . . ?
C3A C2A B11A B6A -105.0(5) . . . . ?
C3A C2A B11A B7A 113.8(5) . . . . ?
C3A C2A B11A B10A -144.6(5) . . . . ?
C3A C2A B11A B12A 153.6(6) . . . . ?
C3A C4A C5A C6A 1.0(11) . . . . ?
C4 C3 C8 C7 0.6(7) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C4A C3A C8A C7A 0.9(8) . . . . ?
C4A C5A C6A C7A 0.8(12) . . . . ?
C5 C6 C7 C8 0.3(9) . . . . ?
C5A C6A C7A C8A -1.7(11) . . . . ?
C6 C7 C8 C3 -0.1(8) . . . . ?
C6A C7A C8A C3A 0.9(10) . . . . ?
C8 C3 C4 C5 -1.2(7) . . . . ?
C8A C3A C4A C5A -1.8(9) . . . . ?
C9 C1 C2 C3 2.3(5) . . . . ?
C9 C1 C2 B3 110.0(4) . . . . ?
C9 C1 C2 B6 -105.9(4) . . . . ?
C9 C1 C2 B7 149.8(4) . . . . ?
C9 C1 C2 B11 -144.4(4) . . . . ?
C9 C1 B3 C2 -108.2(4) . . . . ?
C9 C1 B3 B4 112.2(4) . . . . ?
C9 C1 B3 B7 -145.2(4) . . . . ?
C9 C1 B3 B8 152.4(4) . . . . ?
C9 C1 B4 B3 -109.6(4) . . . . ?
C9 C1 B4 B5 109.0(4) . . . . ?
C9 C1 B4 B8 -149.0(4) . . . . ?
C9 C1 B4 B9 148.7(4) . . . . ?
C9 C1 B5 B4 -112.4(4) . . . . ?
C9 C1 B5 B6 105.9(4) . . . . ?
C9 C1 B5 B9 -152.3(4) . . . . ?
C9 C1 B5 B10 145.0(4) . . . . ?
C9 C1 B6 C2 109.9(4) . . . . ?
C9 C1 B6 B5 -110.8(4) . . . . ?
C9 C1 B6 B10 -150.4(4) . . . . ?
C9 C1 B6 B11 146.6(4) . . . . ?
C9A C1A C2A C3A -1.9(6) . . . . ?
C9A C1A C2A B3A 106.9(4) . . . . ?
C9A C1A C2A B6A -108.0(5) . . . . ?
C9A C1A C2A B7A 146.0(4) . . . . ?
C9A C1A C2A B11A -147.2(4) . . . . ?
C9A C1A B3A C2A -107.6(4) . . . . ?
C9A C1A B3A B4A 113.1(4) . . . . ?
C9A C1A B3A B7A -144.3(4) . . . . ?
C9A C1A B3A B8A 152.7(3) . . . . ?
C9A C1A B4A B3A -106.4(4) . . . . ?
C9A C1A B4A B5A 112.2(5) . . . . ?
C9A C1A B4A B8A -145.7(4) . . . . ?
C9A C1A B4A B9A 152.1(5) . . . . ?
C9A C1A B5A B4A -111.3(5) . . . . ?
C9A C1A B5A B6A 106.6(5) . . . . ?
C9A C1A B5A B9A -151.2(4) . . . . ?
C9A C1A B5A B10A 146.9(5) . . . . ?
C9A C1A B6A C2A 107.7(4) . . . . ?
C9A C1A B6A B5A -113.3(5) . . . . ?
C9A C1A B6A B10A -154.5(5) . . . . ?
C9A C1A B6A B11A 143.8(4) . . . . ?
C10 C11 C12 Ru1 53.3(4) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C10 C15 Ru1 -54.5(5) . . . . ?
C11 C10 C15 C14 -0.7(10) . . . . ?
C11 C12 C13 Ru1 52.5(4) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 C13 C14 Ru1 53.9(5) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 Ru1 54.3(5) . . . . ?
C13 C14 C15 C10 0.5(9) . . . . ?
C15 C10 C11 Ru1 54.0(5) . . . . ?
C15 C10 C11 C12 0.3(9) . . . . ?
B3 C1 C2 C3 -107.7(4) . . . . ?
B3 C1 C2 B6 144.2(4) . . . . ?
B3 C1 C2 B7 39.8(4) . . . . ?
B3 C1 C2 B11 105.6(4) . . . . ?
B3 C1 C9 O1 3.3(5) . . . . ?
B3 C1 C9 O2 -175.0(4) . . . . ?
B3 C1 B4 B5 -141.4(4) . . . . ?
B3 C1 B4 B8 -39.4(4) . . . . ?
B3 C1 B4 B9 -101.7(4) . . . . ?
B3 C1 B5 B4 37.1(3) . . . . ?
B3 C1 B5 B6 -104.7(4) . . . . ?
B3 C1 B5 B9 -2.8(5) . . . . ?
B3 C1 B5 B10 -65.5(5) . . . . ?
B3 C1 B6 C2 -33.8(3) . . . . ?
B3 C1 B6 B5 105.5(4) . . . . ?
B3 C1 B6 B10 65.9(4) . . . . ?
B3 C1 B6 B11 2.9(5) . . . . ?
B3 C2 C3 C4 -173.8(4) . . . . ?
B3 C2 C3 C8 13.5(6) . . . . ?
B3 C2 B6 C1 33.1(3) . . . . ?
B3 C2 B6 B5 -2.5(4) . . . . ?
B3 C2 B6 B10 -65.4(4) . . . . ?
B3 C2 B6 B11 -104.6(4) . . . . ?
B3 C2 B7 B8 38.3(4) . . . . ?
B3 C2 B7 B11 140.4(4) . . . . ?
B3 C2 B7 B12 101.2(4) . . . . ?
B3 C2 B11 B6 102.9(4) . . . . ?
B3 C2 B11 B7 -37.6(4) . . . . ?
B3 C2 B11 B10 64.0(5) . . . . ?
B3 C2 B11 B12 0.9(5) . . . . ?
B3 B4 B5 C1 -34.3(3) . . . . ?
B3 B4 B5 B6 -0.5(5) . . . . ?
B3 B4 B5 B9 100.1(4) . . . . ?
B3 B4 B5 B10 62.4(5) . . . . ?
B3 B4 B8 B7 -37.9(4) . . . . ?
B3 B4 B8 B9 -138.4(4) . . . . ?
B3 B4 B8 B12 -101.1(4) . . . . ?
B3 B4 B9 B5 -101.3(4) . . . . ?
B3 B4 B9 B8 36.8(4) . . . . ?
B3 B4 B9 B10 -63.9(5) . . . . ?
B3 B4 B9 B12 -0.1(5) . . . . ?
B3 B7 B8 B4 37.7(4) . . . . ?
B3 B7 B8 B9 100.8(4) . . . . ?
B3 B7 B8 B12 138.7(4) . . . . ?
B3 B7 B11 C2 35.4(3) . . . . ?
B3 B7 B11 B6 0.0(5) . . . . ?
B3 B7 B11 B10 -63.0(5) . . . . ?
B3 B7 B11 B12 -100.7(4) . . . . ?
B3 B7 B12 B8 -36.8(4) . . . . ?
B3 B7 B12 B9 1.2(5) . . . . ?
B3 B7 B12 B10 64.3(5) . . . . ?
B3 B7 B12 B11 101.5(4) . . . . ?
B3 B8 B9 B4 -37.1(4) . . . . ?
B3 B8 B9 B5 0.4(5) . . . . ?
B3 B8 B9 B10 63.8(5) . . . . ?
B3 B8 B9 B12 101.3(4) . . . . ?
B3 B8 B12 B7 37.1(4) . . . . ?
B3 B8 B12 B9 -100.5(4) . . . . ?
B3 B8 B12 B10 -63.2(5) . . . . ?
B3 B8 B12 B11 0.0(5) . . . . ?
B3A C1A C2A C3A -108.8(4) . . . . ?
B3A C1A C2A B6A 145.1(4) . . . . ?
B3A C1A C2A B7A 39.1(4) . . . . ?
B3A C1A C2A B11A 105.9(4) . . . . ?
B3A C1A C9A O1A -24.1(5) . . . . ?
B3A C1A C9A O2A 156.2(4) . . . . ?
B3A C1A B4A B5A -141.4(4) . . . . ?
B3A C1A B4A B8A -39.3(4) . . . . ?
B3A C1A B4A B9A -101.5(5) . . . . ?
B3A C1A B5A B4A 37.5(4) . . . . ?
B3A C1A B5A B6A -104.6(4) . . . . ?
B3A C1A B5A B9A -2.4(5) . . . . ?
B3A C1A B5A B10A -64.3(6) . . . . ?
B3A C1A B6A C2A -32.9(4) . . . . ?
B3A C1A B6A B5A 106.1(5) . . . . ?
B3A C1A B6A B10A 64.9(6) . . . . ?
B3A C1A B6A B11A 3.2(5) . . . . ?
B3A C2A C3A C4A -174.3(4) . . . . ?
B3A C2A C3A C8A 7.2(6) . . . . ?
B3A C2A B6A C1A 32.7(4) . . . . ?
B3A C2A B6A B5A -2.5(6) . . . . ?
B3A C2A B6A B10A -65.9(4) . . . . ?
B3A C2A B6A B11A -105.0(4) . . . . ?
B3A C2A B7A B8A 39.5(4) . . . . ?
B3A C2A B7A B11A 140.9(4) . . . . ?
B3A C2A B7A B12A 101.5(4) . . . . ?
B3A C2A B11A B6A 104.1(4) . . . . ?
B3A C2A B11A B7A -37.1(4) . . . . ?
B3A C2A B11A B10A 64.5(7) . . . . ?
B3A C2A B11A B12A 2.7(7) . . . . ?
B3A B4A B5A C1A -34.3(4) . . . . ?
B3A B4A B5A B6A -0.1(7) . . . . ?
B3A B4A B5A B9A 100.1(5) . . . . ?
B3A B4A B5A B10A 62.6(5) . . . . ?
B3A B4A B8A B7A -37.0(4) . . . . ?
B3A B4A B8A B9A -138.0(4) . . . . ?
B3A B4A B8A B12A -100.1(4) . . . . ?
B3A B4A B9A B5A -101.1(5) . . . . ?
B3A B4A B9A B8A 37.1(4) . . . . ?
B3A B4A B9A B10A -62.7(7) . . . . ?
B3A B4A B9A B12A -0.6(7) . . . . ?
B3A B7A B8A B4A 37.2(4) . . . . ?
B3A B7A B8A B9A 100.0(5) . . . . ?
B3A B7A B8A B12A 137.5(6) . . . . ?
B3A B7A B11A C2A 34.6(3) . . . . ?
B3A B7A B11A B6A -0.3(5) . . . . ?
B3A B7A B11A B10A -63.6(6) . . . . ?
B3A B7A B11A B12A -100.0(5) . . . . ?
B3A B7A B12A B8A -37.8(5) . . . . ?
B3A B7A B12A B9A -0.3(8) . . . . ?
B3A B7A B12A B10A 63.9(6) . . . . ?
B3A B7A B12A B11A 100.9(5) . . . . ?
B3A B8A B9A B4A -37.4(3) . . . . ?
B3A B8A B9A B5A -0.1(5) . . . . ?
B3A B8A B9A B10A 64.3(6) . . . . ?
B3A B8A B9A B12A 100.1(5) . . . . ?
B3A B8A B12A B7A 37.6(5) . . . . ?
B3A B8A B12A B9A -100.7(6) . . . . ?
B3A B8A B12A B10A -63.7(7) . . . . ?
B3A B8A B12A B11A 0.3(9) . . . . ?
B4 C1 C2 C3 -145.9(4) . . . . ?
B4 C1 C2 B3 -38.2(3) . . . . ?
B4 C1 C2 B6 106.0(4) . . . . ?
B4 C1 C2 B7 1.6(5) . . . . ?
B4 C1 C2 B11 67.5(4) . . . . ?
B4 C1 C9 O1 77.2(5) . . . . ?
B4 C1 C9 O2 -101.1(5) . . . . ?
B4 C1 B3 C2 139.6(3) . . . . ?
B4 C1 B3 B7 102.6(4) . . . . ?
B4 C1 B3 B8 40.2(3) . . . . ?
B4 C1 B5 B6 -141.8(4) . . . . ?
B4 C1 B5 B9 -39.9(3) . . . . ?
B4 C1 B5 B10 -102.6(4) . . . . ?
B4 C1 B6 C2 -102.5(4) . . . . ?
B4 C1 B6 B5 36.7(4) . . . . ?
B4 C1 B6 B10 -2.8(5) . . . . ?
B4 C1 B6 B11 -65.8(5) . . . . ?
B4 B3 B7 C2 98.3(4) . . . . ?
B4 B3 B7 B8 -38.2(4) . . . . ?
B4 B3 B7 B11 62.8(5) . . . . ?
B4 B3 B7 B12 -1.3(5) . . . . ?
B4 B3 B8 B7 137.7(4) . . . . ?
B4 B3 B8 B9 37.0(4) . . . . ?
B4 B3 B8 B12 100.8(4) . . . . ?
B4 B5 B6 C1 -33.5(3) . . . . ?
B4 B5 B6 C2 1.8(5) . . . . ?
B4 B5 B6 B10 101.4(4) . . . . ?
B4 B5 B6 B11 63.8(4) . . . . ?
B4 B5 B9 B8 -37.6(4) . . . . ?
B4 B5 B9 B10 -138.1(4) . . . . ?
B4 B5 B9 B12 -100.6(5) . . . . ?
B4 B5 B10 B6 -100.0(4) . . . . ?
B4 B5 B10 B9 37.7(4) . . . . ?
B4 B5 B10 B11 -62.7(5) . . . . ?
B4 B5 B10 B12 0.5(5) . . . . ?
B4 B8 B9 B5 37.5(4) . . . . ?
B4 B8 B9 B10 100.9(4) . . . . ?
B4 B8 B9 B12 138.4(4) . . . . ?
B4 B8 B12 B7 100.5(4) . . . . ?
B4 B8 B12 B9 -37.1(4) . . . . ?
B4 B8 B12 B10 0.2(6) . . . . ?
B4 B8 B12 B11 63.4(5) . . . . ?
B4 B9 B10 B5 -37.5(4) . . . . ?
B4 B9 B10 B6 0.4(5) . . . . ?
B4 B9 B10 B11 63.7(5) . . . . ?
B4 B9 B10 B12 100.8(5) . . . . ?
B4 B9 B12 B7 -0.7(6) . . . . ?
B4 B9 B12 B8 37.3(4) . . . . ?
B4 B9 B12 B10 -100.9(4) . . . . ?
B4 B9 B12 B11 -63.8(5) . . . . ?
B4A C1A C2A C3A -147.5(4) . . . . ?
B4A C1A C2A B3A -38.6(4) . . . . ?
B4A C1A C2A B6A 106.5(5) . . . . ?
B4A C1A C2A B7A 0.5(5) . . . . ?
B4A C1A C2A B11A 67.2(5) . . . . ?
B4A C1A C9A O1A 49.0(6) . . . . ?
B4A C1A C9A O2A -130.7(5) . . . . ?
B4A C1A B3A C2A 139.3(4) . . . . ?
B4A C1A B3A B7A 102.6(4) . . . . ?
B4A C1A B3A B8A 39.7(3) . . . . ?
B4A C1A B5A B6A -142.1(5) . . . . ?
B4A C1A B5A B9A -39.9(4) . . . . ?
B4A C1A B5A B10A -101.8(6) . . . . ?
B4A C1A B6A C2A -102.4(4) . . . . ?
B4A C1A B6A B5A 36.6(5) . . . . ?
B4A C1A B6A B10A -4.6(6) . . . . ?
B4A C1A B6A B11A -66.3(5) . . . . ?
B4A B3A B7A C2A 97.3(4) . . . . ?
B4A B3A B7A B8A -37.7(5) . . . . ?
B4A B3A B7A B11A 62.9(5) . . . . ?
B4A B3A B7A B12A 0.0(6) . . . . ?
B4A B3A B8A B7A 138.3(5) . . . . ?
B4A B3A B8A B9A 37.1(4) . . . . ?
B4A B3A B8A B12A 100.6(6) . . . . ?
B4A B5A B6A C1A -33.7(4) . . . . ?
B4A B5A B6A C2A 1.5(7) . . . . ?
B4A B5A B6A B10A 99.6(7) . . . . ?
B4A B5A B6A B11A 62.1(6) . . . . ?
B4A B5A B9A B8A -37.8(4) . . . . ?
B4A B5A B9A B10A -137.6(5) . . . . ?
B4A B5A B9A B12A -100.8(6) . . . . ?
B4A B5A B10A B6A -101.9(5) . . . . ?
B4A B5A B10A B9A 37.8(5) . . . . ?
B4A B5A B10A B11A -64.0(7) . . . . ?
B4A B5A B10A B12A 0.0(6) . . . . ?
B4A B8A B9A B5A 37.3(4) . . . . ?
B4A B8A B9A B10A 101.7(6) . . . . ?
B4A B8A B9A B12A 137.6(5) . . . . ?
B4A B8A B12A B7A 100.8(5) . . . . ?
B4A B8A B12A B9A -37.5(4) . . . . ?
B4A B8A B12A B10A -0.5(6) . . . . ?
B4A B8A B12A B11A 63.6(7) . . . . ?
B4A B9A B10A B5A -37.8(5) . . . . ?
B4A B9A B10A B6A -2.0(9) . . . . ?
B4A B9A B10A B11A 62.5(8) . . . . ?
B4A B9A B10A B12A 100.3(6) . . . . ?
B4A B9A B12A B7A 0.6(8) . . . . ?
B4A B9A B12A B8A 38.3(5) . . . . ?
B4A B9A B12A B10A -100.9(6) . . . . ?
B4A B9A B12A B11A -63.2(8) . . . . ?
B5 C1 C2 C3 146.4(4) . . . . ?
B5 C1 C2 B3 -105.8(4) . . . . ?
B5 C1 C2 B6 38.3(4) . . . . ?
B5 C1 C2 B7 -66.1(4) . . . . ?
B5 C1 C2 B11 -0.2(5) . . . . ?
B5 C1 C9 O1 150.9(4) . . . . ?
B5 C1 C9 O2 -27.4(6) . . . . ?
B5 C1 B3 C2 102.4(4) . . . . ?
B5 C1 B3 B4 -37.1(3) . . . . ?
B5 C1 B3 B7 65.5(4) . . . . ?
B5 C1 B3 B8 3.1(5) . . . . ?
B5 C1 B4 B3 141.4(4) . . . . ?
B5 C1 B4 B8 102.0(4) . . . . ?
B5 C1 B4 B9 39.7(3) . . . . ?
B5 C1 B6 C2 -139.3(4) . . . . ?
B5 C1 B6 B10 -39.6(4) . . . . ?
B5 C1 B6 B11 -102.6(4) . . . . ?
B5 B4 B8 B3 101.2(4) . . . . ?
B5 B4 B8 B7 63.3(5) . . . . ?
B5 B4 B8 B9 -37.2(4) . . . . ?
B5 B4 B8 B12 0.1(5) . . . . ?
B5 B4 B9 B8 138.1(4) . . . . ?
B5 B4 B9 B10 37.4(4) . . . . ?
B5 B4 B9 B12 101.2(5) . . . . ?
B5 B6 B10 B9 -37.6(4) . . . . ?
B5 B6 B10 B11 -138.2(4) . . . . ?
B5 B6 B10 B12 -100.8(4) . . . . ?
B5 B6 B11 C2 -98.2(4) . . . . ?
B5 B6 B11 B7 -63.5(5) . . . . ?
B5 B6 B11 B10 37.5(4) . . . . ?
B5 B6 B11 B12 -0.3(5) . . . . ?
B5 B9 B10 B6 37.9(4) . . . . ?
B5 B9 B10 B11 101.1(4) . . . . ?
B5 B9 B10 B12 138.3(4) . . . . ?
B5 B9 B12 B7 62.8(5) . . . . ?
B5 B9 B12 B8 100.8(4) . . . . ?
B5 B9 B12 B10 -37.4(4) . . . . ?
B5 B9 B12 B11 -0.3(6) . . . . ?
B5 B10 B11 C2 1.5(5) . . . . ?
B5 B10 B11 B6 -37.5(4) . . . . ?
B5 B10 B11 B7 62.9(5) . . . . ?
B5 B10 B11 B12 100.3(4) . . . . ?
B5 B10 B12 B7 -64.0(5) . . . . ?
B5 B10 B12 B8 -0.5(6) . . . . ?
B5 B10 B12 B9 37.1(4) . . . . ?
B5 B10 B12 B11 -101.2(4) . . . . ?
B5A C1A C2A C3A 144.7(5) . . . . ?
B5A C1A C2A B3A -106.5(5) . . . . ?
B5A C1A C2A B6A 38.6(5) . . . . ?
B5A C1A C2A B7A -67.4(5) . . . . ?
B5A C1A C2A B11A -0.6(6) . . . . ?
B5A C1A C9A O1A 124.0(4) . . . . ?
B5A C1A C9A O2A -55.7(6) . . . . ?
B5A C1A B3A C2A 102.0(4) . . . . ?
B5A C1A B3A B4A -37.3(4) . . . . ?
B5A C1A B3A B7A 65.3(4) . . . . ?
B5A C1A B3A B8A 2.3(4) . . . . ?
B5A C1A B4A B3A 141.4(4) . . . . ?
B5A C1A B4A B8A 102.1(5) . . . . ?
B5A C1A B4A B9A 39.9(5) . . . . ?
B5A C1A B6A C2A -139.0(5) . . . . ?
B5A C1A B6A B10A -41.2(6) . . . . ?
B5A C1A B6A B11A -102.9(6) . . . . ?
B5A B4A B8A B3A 100.6(4) . . . . ?
B5A B4A B8A B7A 63.6(6) . . . . ?
B5A B4A B8A B9A -37.4(4) . . . . ?
B5A B4A B8A B12A 0.5(6) . . . . ?
B5A B4A B9A B8A 138.3(4) . . . . ?
B5A B4A B9A B10A 38.4(6) . . . . ?
B5A B4A B9A B12A 100.5(6) . . . . ?
B5A B6A B10A B9A -35.7(6) . . . . ?
B5A B6A B10A B11A -137.9(5) . . . . ?
B5A B6A B10A B12A -100.2(5) . . . . ?
B5A B6A B11A C2A -96.6(4) . . . . ?
B5A B6A B11A B7A -62.1(5) . . . . ?
B5A B6A B11A B10A 38.3(4) . . . . ?
B5A B6A B11A B12A 1.5(6) . . . . ?
B5A B9A B10A B6A 35.8(6) . . . . ?
B5A B9A B10A B11A 100.2(6) . . . . ?
B5A B9A B10A B12A 138.1(5) . . . . ?
B5A B9A B12A B7A 63.7(8) . . . . ?
B5A B9A B12A B8A 101.3(5) . . . . ?
B5A B9A B12A B10A -37.8(5) . . . . ?
B5A B9A B12A B11A -0.1(7) . . . . ?
B5A B10A B11A C2A 2.3(8) . . . . ?
B5A B10A B11A B6A -37.4(5) . . . . ?
B5A B10A B11A B7A 64.2(7) . . . . ?
B5A B10A B11A B12A 100.9(6) . . . . ?
B5A B10A B12A B7A -64.1(6) . . . . ?
B5A B10A B12A B8A 0.3(6) . . . . ?
B5A B10A B12A B9A 37.1(4) . . . . ?
B5A B10A B12A B11A -101.0(5) . . . . ?
B6 C1 C2 C3 108.1(4) . . . . ?
B6 C1 C2 B3 -144.2(4) . . . . ?
B6 C1 C2 B7 -104.4(4) . . . . ?
B6 C1 C2 B11 -38.5(4) . . . . ?
B6 C1 C9 O1 -138.0(4) . . . . ?
B6 C1 C9 O2 43.8(5) . . . . ?
B6 C1 B3 C2 34.0(3) . . . . ?
B6 C1 B3 B4 -105.5(4) . . . . ?
B6 C1 B3 B7 -2.9(5) . . . . ?
B6 C1 B3 B8 -65.4(4) . . . . ?
B6 C1 B4 B3 104.8(4) . . . . ?
B6 C1 B4 B5 -36.6(3) . . . . ?
B6 C1 B4 B8 65.4(5) . . . . ?
B6 C1 B4 B9 3.0(5) . . . . ?
B6 C1 B5 B4 141.8(4) . . . . ?
B6 C1 B5 B9 101.9(4) . . . . ?
B6 C1 B5 B10 39.2(4) . . . . ?
B6 C2 C3 C4 -32.3(5) . . . . ?
B6 C2 C3 C8 155.1(4) . . . . ?
B6 C2 B3 C1 -33.0(3) . . . . ?
B6 C2 B3 B4 2.1(5) . . . . ?
B6 C2 B3 B7 103.9(4) . . . . ?
B6 C2 B3 B8 65.6(4) . . . . ?
B6 C2 B7 B3 -103.5(4) . . . . ?
B6 C2 B7 B8 -65.2(5) . . . . ?
B6 C2 B7 B11 36.9(3) . . . . ?
B6 C2 B7 B12 -2.3(5) . . . . ?
B6 C2 B11 B7 -140.4(4) . . . . ?
B6 C2 B11 B10 -38.8(4) . . . . ?
B6 C2 B11 B12 -102.0(4) . . . . ?
B6 B5 B9 B4 100.6(4) . . . . ?
B6 B5 B9 B8 63.0(5) . . . . ?
B6 B5 B9 B10 -37.5(4) . . . . ?
B6 B5 B9 B12 0.1(5) . . . . ?
B6 B5 B10 B9 137.7(4) . . . . ?
B6 B5 B10 B11 37.4(4) . . . . ?
B6 B5 B10 B12 100.6(4) . . . . ?
B6 B10 B11 C2 39.0(3) . . . . ?
B6 B10 B11 B7 100.5(4) . . . . ?
B6 B10 B11 B12 137.8(4) . . . . ?
B6 B10 B12 B7 -0.4(5) . . . . ?
B6 B10 B12 B8 63.2(5) . . . . ?
B6 B10 B12 B9 100.7(4) . . . . ?
B6 B10 B12 B11 -37.5(4) . . . . ?
B6 B11 B12 B7 -100.7(4) . . . . ?
B6 B11 B12 B8 -63.3(5) . . . . ?
B6 B11 B12 B9 0.4(6) . . . . ?
B6 B11 B12 B10 37.5(4) . . . . ?
B6A C1A C2A C3A 106.1(5) . . . . ?
B6A C1A C2A B3A -145.1(4) . . . . ?
B6A C1A C2A B7A -106.0(5) . . . . ?
B6A C1A C2A B11A -39.2(5) . . . . ?
B6A C1A C9A O1A -163.3(4) . . . . ?
B6A C1A C9A O2A 17.0(6) . . . . ?
B6A C1A B3A C2A 33.2(4) . . . . ?
B6A C1A B3A B4A -106.1(4) . . . . ?
B6A C1A B3A B7A -3.4(5) . . . . ?
B6A C1A B3A B8A -66.4(4) . . . . ?
B6A C1A B4A B3A 105.0(4) . . . . ?
B6A C1A B4A B5A -36.5(5) . . . . ?
B6A C1A B4A B8A 65.6(5) . . . . ?
B6A C1A B4A B9A 3.4(6) . . . . ?
B6A C1A B5A B4A 142.1(5) . . . . ?
B6A C1A B5A B9A 102.2(5) . . . . ?
B6A C1A B5A B10A 40.3(5) . . . . ?
B6A C2A C3A C4A -35.8(6) . . . . ?
B6A C2A C3A C8A 145.7(4) . . . . ?
B6A C2A B3A C1A -32.6(4) . . . . ?
B6A C2A B3A B4A 2.4(5) . . . . ?
B6A C2A B3A B7A 105.2(5) . . . . ?
B6A C2A B3A B8A 65.4(5) . . . . ?
B6A C2A B7A B3A -103.9(4) . . . . ?
B6A C2A B7A B8A -64.4(5) . . . . ?
B6A C2A B7A B11A 37.0(4) . . . . ?
B6A C2A B7A B12A -2.5(5) . . . . ?
B6A C2A B11A B7A -141.2(4) . . . . ?
B6A C2A B11A B10A -39.6(5) . . . . ?
B6A C2A B11A B12A -101.4(6) . . . . ?
B6A B5A B9A B4A 101.9(5) . . . . ?
B6A B5A B9A B8A 64.1(5) . . . . ?
B6A B5A B9A B10A -35.7(5) . . . . ?
B6A B5A B9A B12A 1.1(7) . . . . ?
B6A B5A B10A B9A 139.7(6) . . . . ?
B6A B5A B10A B11A 38.0(5) . . . . ?
B6A B5A B10A B12A 101.9(6) . . . . ?
B6A B10A B11A C2A 39.7(4) . . . . ?
B6A B10A B11A B7A 101.7(5) . . . . ?
B6A B10A B11A B12A 138.4(4) . . . . ?
B6A B10A B12A B7A -0.9(6) . . . . ?
B6A B10A B12A B8A 63.5(6) . . . . ?
B6A B10A B12A B9A 100.3(5) . . . . ?
B6A B10A B12A B11A -37.8(4) . . . . ?
B6A B11A B12A B7A -102.1(5) . . . . ?
B6A B11A B12A B8A -64.7(8) . . . . ?
B6A B11A B12A B9A -0.9(7) . . . . ?
B6A B11A B12A B10A 36.9(4) . . . . ?
B7 C2 C3 C4 113.2(5) . . . . ?
B7 C2 C3 C8 -59.5(5) . . . . ?
B7 C2 B3 C1 -137.0(4) . . . . ?
B7 C2 B3 B4 -101.8(4) . . . . ?
B7 C2 B3 B8 -38.3(4) . . . . ?
B7 C2 B6 C1 100.5(4) . . . . ?
B7 C2 B6 B5 65.0(4) . . . . ?
B7 C2 B6 B10 2.0(5) . . . . ?
B7 C2 B6 B11 -37.2(4) . . . . ?
B7 C2 B11 B6 140.4(4) . . . . ?
B7 C2 B11 B10 101.6(4) . . . . ?
B7 C2 B11 B12 38.5(4) . . . . ?
B7 B3 B4 C1 -96.6(4) . . . . ?
B7 B3 B4 B5 -62.2(4) . . . . ?
B7 B3 B4 B8 37.9(4) . . . . ?
B7 B3 B4 B9 0.8(5) . . . . ?
B7 B3 B8 B4 -137.7(4) . . . . ?
B7 B3 B8 B9 -100.7(4) . . . . ?
B7 B3 B8 B12 -36.9(4) . . . . ?
B7 B8 B9 B4 -100.7(4) . . . . ?
B7 B8 B9 B5 -63.2(5) . . . . ?
B7 B8 B9 B10 0.2(5) . . . . ?
B7 B8 B9 B12 37.7(4) . . . . ?
B7 B8 B12 B9 -137.6(4) . . . . ?
B7 B8 B12 B10 -100.3(4) . . . . ?
B7 B8 B12 B11 -37.2(4) . . . . ?
B7 B11 B12 B8 37.4(4) . . . . ?
B7 B11 B12 B9 101.0(4) . . . . ?
B7 B11 B12 B10 138.1(4) . . . . ?
B7A C2A C3A C4A 112.2(6) . . . . ?
B7A C2A C3A C8A -66.3(6) . . . . ?
B7A C2A B3A C1A -137.8(4) . . . . ?
B7A C2A B3A B4A -102.8(4) . . . . ?
B7A C2A B3A B8A -39.8(5) . . . . ?
B7A C2A B6A C1A 100.5(4) . . . . ?
B7A C2A B6A B5A 65.4(5) . . . . ?
B7A C2A B6A B10A 1.9(5) . . . . ?
B7A C2A B6A B11A -37.1(4) . . . . ?
B7A C2A B11A B6A 141.2(4) . . . . ?
B7A C2A B11A B10A 101.7(6) . . . . ?
B7A C2A B11A B12A 39.8(5) . . . . ?
B7A B3A B4A C1A -97.1(4) . . . . ?
B7A B3A B4A B5A -63.1(6) . . . . ?
B7A B3A B4A B8A 37.7(4) . . . . ?
B7A B3A B4A B9A 0.4(6) . . . . ?
B7A B3A B8A B4A -138.3(5) . . . . ?
B7A B3A B8A B9A -101.2(5) . . . . ?
B7A B3A B8A B12A -37.7(6) . . . . ?
B7A B8A B9A B4A -100.3(4) . . . . ?
B7A B8A B9A B5A -63.0(5) . . . . ?
B7A B8A B9A B10A 1.4(6) . . . . ?
B7A B8A B9A B12A 37.3(4) . . . . ?
B7A B8A B12A B9A -138.3(6) . . . . ?
B7A B8A B12A B10A -101.3(5) . . . . ?
B7A B8A B12A B11A -37.2(6) . . . . ?
B7A B11A B12A B8A 37.5(6) . . . . ?
B7A B11A B12A B9A 101.3(5) . . . . ?
B7A B11A B12A B10A 139.0(4) . . . . ?
B8 B3 B4 C1 -134.5(4) . . . . ?
B8 B3 B4 B5 -100.2(4) . . . . ?
B8 B3 B4 B9 -37.1(4) . . . . ?
B8 B3 B7 C2 136.5(4) . . . . ?
B8 B3 B7 B11 101.0(5) . . . . ?
B8 B3 B7 B12 36.9(4) . . . . ?
B8 B4 B5 C1 -97.1(4) . . . . ?
B8 B4 B5 B6 -63.3(5) . . . . ?
B8 B4 B5 B9 37.3(4) . . . . ?
B8 B4 B5 B10 -0.4(5) . . . . ?
B8 B4 B9 B5 -138.1(4) . . . . ?
B8 B4 B9 B10 -100.7(4) . . . . ?
B8 B4 B9 B12 -36.9(4) . . . . ?
B8 B7 B11 C2 98.7(4) . . . . ?
B8 B7 B11 B6 63.3(5) . . . . ?
B8 B7 B11 B10 0.3(5) . . . . ?
B8 B7 B11 B12 -37.4(4) . . . . ?
B8 B7 B12 B9 38.0(4) . . . . ?
B8 B7 B12 B10 101.1(4) . . . . ?
B8 B7 B12 B11 138.3(4) . . . . ?
B8 B9 B10 B5 -101.2(4) . . . . ?
B8 B9 B10 B6 -63.3(5) . . . . ?
B8 B9 B10 B11 0.0(5) . . . . ?
B8 B9 B10 B12 37.1(4) . . . . ?
B8 B9 B12 B7 -38.0(4) . . . . ?
B8 B9 B12 B10 -138.1(4) . . . . ?
B8 B9 B12 B11 -101.0(5) . . . . ?
B8A B3A B4A C1A -134.8(4) . . . . ?
B8A B3A B4A B5A -100.8(5) . . . . ?
B8A B3A B4A B9A -37.3(5) . . . . ?
B8A B3A B7A C2A 134.9(5) . . . . ?
B8A B3A B7A B11A 100.5(5) . . . . ?
B8A B3A B7A B12A 37.6(6) . . . . ?
B8A B4A B5A C1A -97.2(4) . . . . ?
B8A B4A B5A B6A -63.0(6) . . . . ?
B8A B4A B5A B9A 37.2(4) . . . . ?
B8A B4A B5A B10A -0.3(6) . . . . ?
B8A B4A B9A B5A -138.3(4) . . . . ?
B8A B4A B9A B10A -99.9(6) . . . . ?
B8A B4A B9A B12A -37.7(5) . . . . ?
B8A B7A B11A C2A 97.9(4) . . . . ?
B8A B7A B11A B6A 62.9(5) . . . . ?
B8A B7A B11A B10A -0.4(6) . . . . ?
B8A B7A B11A B12A -36.7(4) . . . . ?
B8A B7A B12A B9A 37.5(5) . . . . ?
B8A B7A B12A B10A 101.7(5) . . . . ?
B8A B7A B12A B11A 138.6(6) . . . . ?
B8A B9A B10A B5A -101.9(5) . . . . ?
B8A B9A B10A B6A -66.1(8) . . . . ?
B8A B9A B10A B11A -1.7(7) . . . . ?
B8A B9A B10A B12A 36.2(5) . . . . ?
B8A B9A B12A B7A -37.7(5) . . . . ?
B8A B9A B12A B10A -139.2(5) . . . . ?
B8A B9A B12A B11A -101.5(6) . . . . ?
B9 B4 B5 C1 -134.4(4) . . . . ?
B9 B4 B5 B6 -100.6(4) . . . . ?
B9 B4 B5 B10 -37.7(4) . . . . ?
B9 B4 B8 B3 138.4(4) . . . . ?
B9 B4 B8 B7 100.5(5) . . . . ?
B9 B4 B8 B12 37.3(4) . . . . ?
B9 B5 B6 C1 -97.1(4) . . . . ?
B9 B5 B6 C2 -61.8(4) . . . . ?
B9 B5 B6 B10 37.8(4) . . . . ?
B9 B5 B6 B11 0.2(5) . . . . ?
B9 B5 B10 B6 -137.7(4) . . . . ?
B9 B5 B10 B11 -100.4(5) . . . . ?
B9 B5 B10 B12 -37.2(4) . . . . ?
B9 B8 B12 B7 137.6(4) . . . . ?
B9 B8 B12 B10 37.3(4) . . . . ?
B9 B8 B12 B11 100.5(4) . . . . ?
B9 B10 B11 C2 -61.6(5) . . . . ?
B9 B10 B11 B6 -100.6(4) . . . . ?
B9 B10 B11 B7 -0.2(5) . . . . ?
B9 B10 B11 B12 37.2(4) . . . . ?
B9 B10 B12 B7 -101.1(4) . . . . ?
B9 B10 B12 B8 -37.5(4) . . . . ?
B9 B10 B12 B11 -138.3(4) . . . . ?
B9A B4A B5A C1A -134.4(5) . . . . ?
B9A B4A B5A B6A -100.3(6) . . . . ?
B9A B4A B5A B10A -37.6(4) . . . . ?
B9A B4A B8A B3A 138.0(4) . . . . ?
B9A B4A B8A B7A 101.0(5) . . . . ?
B9A B4A B8A B12A 37.9(4) . . . . ?
B9A B5A B6A C1A -97.4(5) . . . . ?
B9A B5A B6A C2A -62.2(6) . . . . ?
B9A B5A B6A B10A 35.9(5) . . . . ?
B9A B5A B6A B11A -1.6(6) . . . . ?
B9A B5A B10A B6A -139.7(6) . . . . ?
B9A B5A B10A B11A -101.7(7) . . . . ?
B9A B5A B10A B12A -37.8(5) . . . . ?
B9A B8A B12A B7A 138.3(6) . . . . ?
B9A B8A B12A B10A 37.0(5) . . . . ?
B9A B8A B12A B11A 101.1(7) . . . . ?
B9A B10A B11A C2A -60.6(7) . . . . ?
B9A B10A B11A B6A -100.4(6) . . . . ?
B9A B10A B11A B7A 1.3(7) . . . . ?
B9A B10A B11A B12A 38.0(5) . . . . ?
B9A B10A B12A B7A -101.2(5) . . . . ?
B9A B10A B12A B8A -36.8(4) . . . . ?
B9A B10A B12A B11A -138.1(4) . . . . ?
B10 B5 B6 C1 -135.0(4) . . . . ?
B10 B5 B6 C2 -99.6(4) . . . . ?
B10 B5 B6 B11 -37.7(4) . . . . ?
B10 B5 B9 B4 138.1(4) . . . . ?
B10 B5 B9 B8 100.5(4) . . . . ?
B10 B5 B9 B12 37.5(4) . . . . ?
B10 B6 B11 C2 -135.8(4) . . . . ?
B10 B6 B11 B7 -101.0(4) . . . . ?
B10 B6 B11 B12 -37.9(4) . . . . ?
B10 B9 B12 B7 100.2(4) . . . . ?
B10 B9 B12 B8 138.1(4) . . . . ?
B10 B9 B12 B11 37.1(4) . . . . ?
B10 B11 B12 B7 -138.1(4) . . . . ?
B10 B11 B12 B8 -100.8(4) . . . . ?
B10 B11 B12 B9 -37.1(4) . . . . ?
B10A B5A B6A C1A -133.3(6) . . . . ?
B10A B5A B6A C2A -98.1(6) . . . . ?
B10A B5A B6A B11A -37.5(5) . . . . ?
B10A B5A B9A B4A 137.6(5) . . . . ?
B10A B5A B9A B8A 99.9(5) . . . . ?
B10A B5A B9A B12A 36.8(5) . . . . ?
B10A B6A B11A C2A -134.9(4) . . . . ?
B10A B6A B11A B7A -100.3(5) . . . . ?
B10A B6A B11A B12A -36.7(5) . . . . ?
B10A B9A B12A B7A 101.5(6) . . . . ?
B10A B9A B12A B8A 139.2(5) . . . . ?
B10A B9A B12A B11A 37.7(5) . . . . ?
B10A B11A B12A B7A -139.0(4) . . . . ?
B10A B11A B12A B8A -101.6(7) . . . . ?
B10A B11A B12A B9A -37.8(5) . . . . ?
B11 C2 C3 C4 39.7(6) . . . . ?
B11 C2 C3 C8 -133.0(4) . . . . ?
B11 C2 B3 C1 -99.5(4) . . . . ?
B11 C2 B3 B4 -64.4(4) . . . . ?
B11 C2 B3 B7 37.4(4) . . . . ?
B11 C2 B3 B8 -0.9(5) . . . . ?
B11 C2 B6 C1 137.7(4) . . . . ?
B11 C2 B6 B5 102.1(4) . . . . ?
B11 C2 B6 B10 39.2(4) . . . . ?
B11 C2 B7 B3 -140.4(4) . . . . ?
B11 C2 B7 B8 -102.1(5) . . . . ?
B11 C2 B7 B12 -39.2(4) . . . . ?
B11 B6 B10 B5 138.2(4) . . . . ?
B11 B6 B10 B9 100.7(4) . . . . ?
B11 B6 B10 B12 37.5(4) . . . . ?
B11 B7 B8 B3 -101.1(4) . . . . ?
B11 B7 B8 B4 -63.4(5) . . . . ?
B11 B7 B8 B9 -0.3(5) . . . . ?
B11 B7 B8 B12 37.6(4) . . . . ?
B11 B7 B12 B8 -138.3(4) . . . . ?
B11 B7 B12 B9 -100.3(4) . . . . ?
B11 B7 B12 B10 -37.2(4) . . . . ?
B11 B10 B12 B7 37.2(4) . . . . ?
B11 B10 B12 B8 100.7(4) . . . . ?
B11 B10 B12 B9 138.3(4) . . . . ?
B11A C2A C3A C4A 36.3(7) . . . . ?
B11A C2A C3A C8A -142.2(5) . . . . ?
B11A C2A B3A C1A -100.5(4) . . . . ?
B11A C2A B3A B4A -65.5(5) . . . . ?
B11A C2A B3A B7A 37.3(5) . . . . ?
B11A C2A B3A B8A -2.5(6) . . . . ?
B11A C2A B6A C1A 137.6(4) . . . . ?
B11A C2A B6A B5A 102.5(5) . . . . ?
B11A C2A B6A B10A 39.0(4) . . . . ?
B11A C2A B7A B3A -140.9(4) . . . . ?
B11A C2A B7A B8A -101.4(5) . . . . ?
B11A C2A B7A B12A -39.5(4) . . . . ?
B11A B6A B10A B5A 137.9(5) . . . . ?
B11A B6A B10A B9A 102.1(7) . . . . ?
B11A B6A B10A B12A 37.7(4) . . . . ?
B11A B7A B8A B3A -100.7(5) . . . . ?
B11A B7A B8A B4A -63.4(5) . . . . ?
B11A B7A B8A B9A -0.7(5) . . . . ?
B11A B7A B8A B12A 36.8(5) . . . . ?
B11A B7A B12A B8A -138.6(6) . . . . ?
B11A B7A B12A B9A -101.2(7) . . . . ?
B11A B7A B12A B10A -37.0(4) . . . . ?
B11A B10A B12A B7A 36.9(4) . . . . ?
B11A B10A B12A B8A 101.3(5) . . . . ?
B11A B10A B12A B9A 138.1(4) . . . . ?
B12 B7 B8 B3 -138.7(4) . . . . ?
B12 B7 B8 B4 -101.0(5) . . . . ?
B12 B7 B8 B9 -37.9(4) . . . . ?
B12 B7 B11 C2 136.1(4) . . . . ?
B12 B7 B11 B6 100.7(4) . . . . ?
B12 B7 B11 B10 37.7(4) . . . . ?
B12 B8 B9 B4 -138.4(4) . . . . ?
B12 B8 B9 B5 -101.0(4) . . . . ?
B12 B8 B9 B10 -37.5(4) . . . . ?
B12 B9 B10 B5 -138.3(4) . . . . ?
B12 B9 B10 B6 -100.4(4) . . . . ?
B12 B9 B10 B11 -37.2(4) . . . . ?
B12 B10 B11 C2 -98.9(4) . . . . ?
B12 B10 B11 B6 -137.8(4) . . . . ?
B12 B10 B11 B7 -37.4(4) . . . . ?
B12A B7A B8A B3A -137.5(6) . . . . ?
B12A B7A B8A B4A -100.2(7) . . . . ?
B12A B7A B8A B9A -37.5(5) . . . . ?
B12A B7A B11A C2A 134.6(5) . . . . ?
B12A B7A B11A B6A 99.6(5) . . . . ?
B12A B7A B11A B10A 36.3(5) . . . . ?
B12A B8A B9A B4A -137.6(5) . . . . ?
B12A B8A B9A B5A -100.3(5) . . . . ?
B12A B8A B9A B10A -35.8(5) . . . . ?
B12A B9A B10A B5A -138.1(5) . . . . ?
B12A B9A B10A B6A -102.3(6) . . . . ?
B12A B9A B10A B11A -37.9(5) . . . . ?
B12A B10A B11A C2A -98.6(5) . . . . ?
B12A B10A B11A B6A -138.4(4) . . . . ?
B12A B10A B11A B7A -36.7(4) . . . . ?

_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.786
#===END
####################################################################### 
# 
# 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_3l
_database_code_depnum_ccdc_archive 'CCDC 2426835'
loop_
_audit_author_name
_audit_author_address
'Hou-Ji Cao'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H21 B10 N O3'
_chemical_formula_sum            'C16 H21 B10 N O3'
_chemical_formula_weight         383.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 B1 O1'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0973(4)
_cell_length_b                   10.5194(3)
_cell_length_c                   10.8504(5)
_cell_angle_alpha                103.664(3)
_cell_angle_beta                 111.893(4)
_cell_angle_gamma                96.953(3)
_cell_volume                     1010.78(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2540
_cell_measurement_theta_min      4.6170
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83921
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.498
_diffrn_reflns_theta_min         4.447
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_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  31.00   1.00    1.00    --  -35.62  65.00 -20.00   87
  2  ω   -102.00 -16.00   1.00    1.00    --  -35.62 -65.00-155.00   86
  3  ω     16.00 102.00   1.00    1.00    --   35.62  65.00 -20.00   86
  4  ω    -31.00  56.00   1.00    1.00    --   35.62 -65.00-155.00   87
  5  ω     87.00 174.00   1.00    1.84    --  107.12  65.00 -20.00   87
  6  ω     41.00 127.00   1.00    1.84    --  107.12 -65.00-155.00   86
  7  ω      6.00 107.00   1.00    1.00    --   35.62  19.00 -30.00  101
  8  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -30.00   74
  9  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -90.00   74
 10  ω    -32.00   5.00   1.00    1.00    --   35.62 -38.00 -30.00   37
 11  ω     14.00  40.00   1.00    1.00    --   35.62 -38.00 -30.00   26
 12  ω      2.00  73.00   1.00    1.00    --   35.62 -99.00 150.00   71
 13  ω     20.00  91.00   1.00    1.00    --   35.62  57.00  90.00   71
 14  ω     39.00 108.00   1.00    1.84    --  107.12-111.00 -90.00   69
 15  ω     91.00 133.00   1.00    1.84    --  107.12  45.00-120.00   42
 16  ω     90.00 177.00   1.00    1.84    --  107.12  30.00  60.00   87
 17  ω    100.00 131.00   1.00    1.84    --  107.12 111.00 150.00   31
 18  ω    148.00 173.00   1.00    1.84    --  107.12  45.00-120.00   25
 19  ω     51.00 109.00   1.00    1.84    --  107.12 -95.00   0.00   58
 20  ω     40.00 125.00   1.00    1.84    --  107.12 -45.00-120.00   85
 21  ω     40.00 100.00   1.00    1.84    --  107.12 -95.00 150.00   60
 22  ω    104.00 171.00   1.00    1.84    --  107.12  45.00 -60.00   67
 23  ω     70.00 125.00   1.00    1.84    --  107.12 -61.00 150.00   55
 24  ω     47.00 120.00   1.00    1.84    --  107.12 -45.00 -30.00   73
 25  ω     69.00 110.00   1.00    1.84    --  107.12-111.00  90.00   41
 26  ω     72.00 105.00   1.00    1.84    --  107.12 -95.00 -90.00   33
 27  ω    125.00 176.00   1.00    1.84    --  107.12 111.00 -60.00   51
 28  ω     37.00  95.00   1.00    1.84    --  107.12-111.00 150.00   58
 29  ω     98.00 125.00   1.00    1.84    --  107.12 178.00-150.00   27
 30  ω     62.00  88.00   1.00    1.84    --  107.12 178.00-150.00   26
;
_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      -0.0739293000
_diffrn_orient_matrix_UB_12      0.0047153000
_diffrn_orient_matrix_UB_13      0.1016516000
_diffrn_orient_matrix_UB_21      -0.1277095000
_diffrn_orient_matrix_UB_22      -0.1163190000
_diffrn_orient_matrix_UB_23      -0.1109143000
_diffrn_orient_matrix_UB_31      0.0824579000
_diffrn_orient_matrix_UB_32      -0.1022478000
_diffrn_orient_matrix_UB_33      0.0564743000
_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                3227
_reflns_number_total             3849
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.074
_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)+(0.0966P)²+0.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Boron cage BH refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.5960(2) 0.52327(19) 0.3109(2) 0.0890(6) Uani 1 1 d . . . . .
O2 O 0.6173(3) 0.9358(3) -0.1225(3) 0.1347(10) Uani 1 1 d . . . . .
O3 O 0.7291(4) 0.7883(3) -0.1621(3) 0.1698(14) Uani 1 1 d . . . . .
N1 N 0.6675(2) 0.8409(2) -0.1001(2) 0.0768(5) Uani 1 1 d . . . . .
C1 C 0.31171(19) 0.66096(17) 0.48918(17) 0.0472(4) Uani 1 1 d . . . . .
H1 H 0.381289 0.632440 0.578891 0.057 Uiso 1 1 calc R U . . .
C2 C 0.18082(19) 0.73610(19) 0.49922(19) 0.0522(4) Uani 1 1 d . . . . .
C3 C 0.1565(2) 0.7660(2) 0.6308(2) 0.0590(5) Uani 1 1 d . . . . .
C4 C 0.0472(3) 0.8315(3) 0.6365(3) 0.0951(9) Uani 1 1 d . . . . .
H4 H -0.008034 0.857382 0.560545 0.114 Uiso 1 1 calc R U . . .
C5 C 0.0198(4) 0.8586(4) 0.7540(4) 0.1155(12) Uani 1 1 d . . . . .
H5 H -0.053640 0.903004 0.757186 0.139 Uiso 1 1 calc R U . . .
C6 C 0.0997(4) 0.8207(3) 0.8658(4) 0.1056(10) Uani 1 1 d . . . . .
H6 H 0.080681 0.838866 0.944895 0.127 Uiso 1 1 calc R U . . .
C7 C 0.2082(3) 0.7559(3) 0.8609(3) 0.0851(7) Uani 1 1 d . . . . .
H7 H 0.262970 0.730266 0.937310 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2371(3) 0.7280(2) 0.7435(2) 0.0657(5) Uani 1 1 d . . . . .
H8 H 0.310778 0.683719 0.740980 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5640(2) 0.7260(2) 0.43501(19) 0.0610(5) Uani 1 1 d . . . . .
H9A H 0.613520 0.818858 0.457886 0.073 Uiso 1 1 calc R U . . .
H9B H 0.604149 0.697697 0.517630 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5928(2) 0.6404(2) 0.3206(2) 0.0592(5) Uani 1 1 d . . . . .
C11 C 0.61421(17) 0.69721(18) 0.21288(18) 0.0493(4) Uani 1 1 d . . . . .
C12 C 0.5951(3) 0.8231(2) 0.2064(2) 0.0709(6) Uani 1 1 d . . . . .
H12 H 0.569618 0.876253 0.271716 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6131(3) 0.8720(2) 0.1051(3) 0.0754(6) Uani 1 1 d . . . . .
H13 H 0.599319 0.956989 0.100890 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6518(2) 0.7920(2) 0.01077(19) 0.0556(4) Uani 1 1 d . . . . .
C15 C 0.6736(2) 0.6670(2) 0.0152(2) 0.0652(5) Uani 1 1 d . . . . .
H15 H 0.701609 0.615072 -0.048770 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6535(2) 0.6199(2) 0.1161(2) 0.0614(5) Uani 1 1 d . . . . .
H16 H 0.666477 0.534512 0.119347 0.074 Uiso 1 1 calc R U . . .
B3 B 0.3376(2) 0.8273(2) 0.5036(2) 0.0510(5) Uani 1 1 d . . . . .
H3 H 0.412(2) 0.896(2) 0.601(2) 0.069(6) Uiso 1 1 d . . . . .
B4 B 0.3922(2) 0.7162(2) 0.39177(19) 0.0468(4) Uani 1 1 d . . . . .
B5 B 0.2656(3) 0.5570(2) 0.3274(2) 0.0620(6) Uani 1 1 d . . . . .
H5A H 0.310(3) 0.464(3) 0.320(3) 0.085(7) Uiso 1 1 d . . . . .
B6 B 0.1342(3) 0.5693(3) 0.3982(3) 0.0667(6) Uani 1 1 d . . . . .
H6A H 0.092(3) 0.499(2) 0.438(3) 0.083(7) Uiso 1 1 d . . . . .
B7 B 0.1628(3) 0.8472(3) 0.4051(3) 0.0732(7) Uani 1 1 d . . . . .
H7A H 0.130(3) 0.941(3) 0.447(3) 0.105(9) Uiso 1 1 d . . . . .
B8 B 0.2927(3) 0.8332(2) 0.3326(3) 0.0607(6) Uani 1 1 d . . . . .
H8A H 0.343(2) 0.919(2) 0.310(2) 0.078(7) Uiso 1 1 d . . . . .
B9 B 0.2476(3) 0.6650(3) 0.2222(2) 0.0630(6) Uani 1 1 d . . . . .
H9 H 0.274(2) 0.640(2) 0.131(2) 0.072(6) Uiso 1 1 d . . . . .
B10 B 0.0886(3) 0.5760(4) 0.2267(3) 0.0869(9) Uani 1 1 d . . . . .
H10 H 0.005(3) 0.493(3) 0.138(3) 0.104(9) Uiso 1 1 d . . . . .
B11 B 0.0376(3) 0.6888(4) 0.3406(3) 0.0813(9) Uani 1 1 d . . . . .
H11 H -0.073(3) 0.687(3) 0.343(3) 0.098(8) Uiso 1 1 d . . . . .
B12 B 0.1063(3) 0.7467(4) 0.2306(3) 0.0858(9) Uani 1 1 d . . . . .
H12A H 0.034(3) 0.784(3) 0.146(3) 0.108(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.217(3) . ?
O2 N1 1.208(3) . ?
O3 N1 1.168(3) . ?
N1 C14 1.467(3) . ?
C1 H1 1.1000 . ?
C1 C2 1.644(2) . ?
C1 B3 1.699(3) . ?
C1 B4 1.712(2) . ?
C1 B5 1.690(3) . ?
C1 B6 1.711(3) . ?
C2 C3 1.505(2) . ?
C2 B3 1.728(3) . ?
C2 B6 1.735(3) . ?
C2 B7 1.709(3) . ?
C2 B11 1.693(3) . ?
C3 C4 1.382(3) . ?
C3 C8 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.497(3) . ?
C9 B4 1.602(3) . ?
C10 C11 1.503(2) . ?
C11 C12 1.375(3) . ?
C11 C16 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 C15 1.368(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9300 . ?
B3 H3 1.06(2) . ?
B3 B4 1.768(3) . ?
B3 B7 1.758(3) . ?
B3 B8 1.756(3) . ?
B4 B5 1.786(3) . ?
B4 B8 1.768(3) . ?
B4 B9 1.774(3) . ?
B5 H5A 1.12(2) . ?
B5 B6 1.767(3) . ?
B5 B9 1.771(3) . ?
B5 B10 1.778(4) . ?
B6 H6A 1.06(3) . ?
B6 B10 1.763(4) . ?
B6 B11 1.771(4) . ?
B7 H7A 1.13(3) . ?
B7 B8 1.767(3) . ?
B7 B11 1.773(5) . ?
B7 B12 1.769(5) . ?
B8 H8A 1.11(2) . ?
B8 B9 1.780(4) . ?
B8 B12 1.776(4) . ?
B9 H9 1.10(2) . ?
B9 B10 1.781(3) . ?
B9 B12 1.771(4) . ?
B10 H10 1.11(3) . ?
B10 B11 1.770(5) . ?
B10 B12 1.772(5) . ?
B11 H11 1.12(3) . ?
B11 B12 1.770(4) . ?
B12 H12A 1.13(3) . ?

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
O2 N1 C14 118.3(2) . . ?
O3 N1 O2 122.5(2) . . ?
O3 N1 C14 119.3(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 B3 62.22(11) . . ?
C2 C1 B4 112.71(12) . . ?
C2 C1 B5 112.46(15) . . ?
C2 C1 B6 62.22(13) . . ?
B3 C1 H1 117.3 . . ?
B3 C1 B4 62.45(11) . . ?
B3 C1 B6 115.60(15) . . ?
B4 C1 H1 117.8 . . ?
B5 C1 H1 118.1 . . ?
B5 C1 B3 114.99(14) . . ?
B5 C1 B4 63.33(11) . . ?
B5 C1 B6 62.59(13) . . ?
B6 C1 H1 117.0 . . ?
B6 C1 B4 115.57(14) . . ?
C1 C2 B3 60.44(11) . . ?
C1 C2 B6 60.79(12) . . ?
C1 C2 B7 109.15(14) . . ?
C1 C2 B11 109.61(17) . . ?
C3 C2 C1 120.10(14) . . ?
C3 C2 B3 117.91(16) . . ?
C3 C2 B6 117.67(15) . . ?
C3 C2 B7 120.88(17) . . ?
C3 C2 B11 120.95(16) . . ?
B3 C2 B6 112.90(14) . . ?
B7 C2 B3 61.53(13) . . ?
B7 C2 B6 113.70(17) . . ?
B11 C2 B3 113.09(15) . . ?
B11 C2 B6 62.21(17) . . ?
B11 C2 B7 62.81(16) . . ?
C4 C3 C2 118.55(19) . . ?
C8 C3 C2 122.18(17) . . ?
C8 C3 C4 119.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.7(2) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 B4 111.95(16) . . ?
B4 C9 H9A 109.2 . . ?
B4 C9 H9B 109.2 . . ?
O1 C10 C9 121.05(18) . . ?
O1 C10 C11 118.72(18) . . ?
C9 C10 C11 120.21(18) . . ?
C12 C11 C10 122.44(17) . . ?
C12 C11 C16 118.72(17) . . ?
C16 C11 C10 118.84(17) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.32(18) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 N1 118.91(19) . . ?
C15 C14 N1 118.96(18) . . ?
C15 C14 C13 122.12(18) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.64(18) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.04(19) . . ?
C15 C16 H16 119.5 . . ?
C1 B3 C2 57.34(10) . . ?
C1 B3 H3 117.7(12) . . ?
C1 B3 B4 59.15(10) . . ?
C1 B3 B7 104.45(16) . . ?
C1 B3 B8 104.86(15) . . ?
C2 B3 H3 116.8(12) . . ?
C2 B3 B4 106.11(14) . . ?
C2 B3 B7 58.70(12) . . ?
C2 B3 B8 105.63(16) . . ?
B4 B3 H3 123.5(12) . . ?
B7 B3 H3 124.1(12) . . ?
B7 B3 B4 108.74(17) . . ?
B8 B3 H3 131.1(12) . . ?
B8 B3 B4 60.23(12) . . ?
B8 B3 B7 60.38(13) . . ?
C1 B4 B3 58.40(10) . . ?
C1 B4 B5 57.72(11) . . ?
C1 B4 B8 103.77(13) . . ?
C1 B4 B9 103.34(13) . . ?
C9 B4 C1 119.35(14) . . ?
C9 B4 B3 118.51(15) . . ?
C9 B4 B5 120.97(17) . . ?
C9 B4 B8 126.67(16) . . ?
C9 B4 B9 128.56(15) . . ?
B3 B4 B5 107.02(14) . . ?
B3 B4 B9 107.44(15) . . ?
B8 B4 B3 59.55(12) . . ?
B8 B4 B5 107.70(16) . . ?
B8 B4 B9 60.32(14) . . ?
B9 B4 B5 59.66(13) . . ?
C1 B5 B4 58.95(11) . . ?
C1 B5 H5A 117.1(13) . . ?
C1 B5 B6 59.30(12) . . ?
C1 B5 B9 104.40(16) . . ?
C1 B5 B10 104.40(18) . . ?
B4 B5 H5A 118.2(13) . . ?
B6 B5 B4 109.23(16) . . ?
B6 B5 H5A 118.2(13) . . ?
B6 B5 B9 108.37(19) . . ?
B6 B5 B10 59.67(15) . . ?
B9 B5 B4 59.82(12) . . ?
B9 B5 H5A 128.6(13) . . ?
B9 B5 B10 60.24(15) . . ?
B10 B5 B4 108.28(18) . . ?
B10 B5 H5A 128.7(13) . . ?
C1 B6 C2 56.99(11) . . ?
C1 B6 B5 58.11(12) . . ?
C1 B6 H6A 119.6(13) . . ?
C1 B6 B10 104.12(15) . . ?
C1 B6 B11 103.09(16) . . ?
C2 B6 B5 104.66(15) . . ?
C2 B6 H6A 115.3(13) . . ?
C2 B6 B10 104.62(19) . . ?
C2 B6 B11 57.74(15) . . ?
B5 B6 H6A 127.4(13) . . ?
B5 B6 B11 107.79(17) . . ?
B10 B6 B5 60.49(15) . . ?
B10 B6 H6A 131.8(14) . . ?
B10 B6 B11 60.08(18) . . ?
B11 B6 H6A 121.8(13) . . ?
C2 B7 B3 59.78(11) . . ?
C2 B7 H7A 116.0(15) . . ?
C2 B7 B8 105.99(15) . . ?
C2 B7 B11 58.16(13) . . ?
C2 B7 B12 105.0(2) . . ?
B3 B7 H7A 117.8(15) . . ?
B3 B7 B8 59.77(13) . . ?
B3 B7 B11 107.89(17) . . ?
B3 B7 B12 107.82(18) . . ?
B8 B7 H7A 127.7(15) . . ?
B8 B7 B11 108.3(2) . . ?
B8 B7 B12 60.28(15) . . ?
B11 B7 H7A 119.7(15) . . ?
B12 B7 H7A 129.4(15) . . ?
B12 B7 B11 59.98(18) . . ?
B3 B8 B4 60.23(11) . . ?
B3 B8 B7 59.85(13) . . ?
B3 B8 H8A 122.4(12) . . ?
B3 B8 B9 107.72(14) . . ?
B3 B8 B12 107.60(15) . . ?
B4 B8 H8A 122.1(12) . . ?
B4 B8 B9 59.99(12) . . ?
B4 B8 B12 108.01(18) . . ?
B7 B8 B4 108.32(14) . . ?
B7 B8 H8A 121.3(12) . . ?
B7 B8 B9 107.75(18) . . ?
B7 B8 B12 59.92(17) . . ?
B9 B8 H8A 121.9(12) . . ?
B12 B8 H8A 121.2(12) . . ?
B12 B8 B9 59.76(17) . . ?
B4 B9 B8 59.69(12) . . ?
B4 B9 H9 118.8(12) . . ?
B4 B9 B10 108.70(15) . . ?
B5 B9 B4 60.51(12) . . ?
B5 B9 B8 107.87(15) . . ?
B5 B9 H9 120.3(12) . . ?
B5 B9 B10 60.08(16) . . ?
B5 B9 B12 107.71(16) . . ?
B8 B9 H9 121.7(12) . . ?
B8 B9 B10 108.05(19) . . ?
B10 B9 H9 123.1(12) . . ?
B12 B9 B4 107.96(17) . . ?
B12 B9 B8 60.00(16) . . ?
B12 B9 H9 124.4(12) . . ?
B12 B9 B10 59.84(19) . . ?
B5 B10 B9 59.68(14) . . ?
B5 B10 H10 122.2(15) . . ?
B6 B10 B5 59.85(14) . . ?
B6 B10 B9 108.06(17) . . ?
B6 B10 H10 119.7(15) . . ?
B6 B10 B11 60.17(16) . . ?
B6 B10 B12 108.4(2) . . ?
B9 B10 H10 123.6(15) . . ?
B11 B10 B5 107.36(17) . . ?
B11 B10 B9 107.7(2) . . ?
B11 B10 H10 120.9(15) . . ?
B11 B10 B12 59.99(18) . . ?
B12 B10 B5 107.37(18) . . ?
B12 B10 B9 59.81(16) . . ?
B12 B10 H10 122.8(15) . . ?
C2 B11 B6 60.04(13) . . ?
C2 B11 B7 59.02(14) . . ?
C2 B11 B10 106.13(18) . . ?
C2 B11 H11 115.0(14) . . ?
C2 B11 B12 105.60(17) . . ?
B6 B11 B7 108.87(17) . . ?
B6 B11 H11 118.6(14) . . ?
B7 B11 H11 117.8(14) . . ?
B10 B11 B6 59.74(17) . . ?
B10 B11 B7 108.25(18) . . ?
B10 B11 H11 129.2(14) . . ?
B10 B11 B12 60.07(19) . . ?
B12 B11 B6 108.1(2) . . ?
B12 B11 B7 59.91(18) . . ?
B12 B11 H11 128.8(14) . . ?
B7 B12 B8 59.80(16) . . ?
B7 B12 B9 108.04(17) . . ?
B7 B12 B10 108.31(18) . . ?
B7 B12 B11 60.11(17) . . ?
B7 B12 H12A 117.3(15) . . ?
B8 B12 H12A 120.2(15) . . ?
B9 B12 B8 60.24(14) . . ?
B9 B12 B10 60.36(17) . . ?
B9 B12 H12A 125.2(15) . . ?
B10 B12 B8 108.64(18) . . ?
B10 B12 H12A 124.8(15) . . ?
B11 B12 B8 108.01(17) . . ?
B11 B12 B9 108.0(2) . . ?
B11 B12 B10 59.94(18) . . ?
B11 B12 H12A 120.2(15) . . ?

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 C10 C11 C12 172.2(2) . . . . ?
O1 C10 C11 C16 -7.3(3) . . . . ?
O2 N1 C14 C13 -15.1(4) . . . . ?
O2 N1 C14 C15 163.8(3) . . . . ?
O3 N1 C14 C13 164.1(3) . . . . ?
O3 N1 C14 C15 -17.0(4) . . . . ?
N1 C14 C15 C16 -177.65(19) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C1 C2 C3 C8 -2.5(3) . . . . ?
C1 C2 B3 B4 35.00(12) . . . . ?
C1 C2 B3 B7 137.45(17) . . . . ?
C1 C2 B3 B8 97.88(15) . . . . ?
C1 C2 B6 B5 -34.80(14) . . . . ?
C1 C2 B6 B10 -97.54(17) . . . . ?
C1 C2 B6 B11 -136.82(15) . . . . ?
C1 C2 B7 B3 -38.51(16) . . . . ?
C1 C2 B7 B8 0.9(2) . . . . ?
C1 C2 B7 B11 102.77(18) . . . . ?
C1 C2 B7 B12 63.6(2) . . . . ?
C1 C2 B11 B6 39.35(14) . . . . ?
C1 C2 B11 B7 -102.04(16) . . . . ?
C1 C2 B11 B10 -0.1(2) . . . . ?
C1 C2 B11 B12 -62.8(2) . . . . ?
C1 B3 B4 C9 -108.71(17) . . . . ?
C1 B3 B4 B5 32.42(14) . . . . ?
C1 B3 B4 B8 133.31(16) . . . . ?
C1 B3 B4 B9 95.20(15) . . . . ?
C1 B3 B7 C2 36.01(14) . . . . ?
C1 B3 B7 B8 -99.10(16) . . . . ?
C1 B3 B7 B11 2.1(2) . . . . ?
C1 B3 B7 B12 -61.3(2) . . . . ?
C1 B3 B8 B4 -40.26(13) . . . . ?
C1 B3 B8 B7 98.40(17) . . . . ?
C1 B3 B8 B9 -2.24(19) . . . . ?
C1 B3 B8 B12 60.8(2) . . . . ?
C1 B4 B5 B6 32.75(14) . . . . ?
C1 B4 B5 B9 133.31(17) . . . . ?
C1 B4 B5 B10 96.13(17) . . . . ?
C1 B4 B8 B3 39.65(13) . . . . ?
C1 B4 B8 B7 2.7(2) . . . . ?
C1 B4 B8 B9 -97.69(14) . . . . ?
C1 B4 B8 B12 -60.75(19) . . . . ?
C1 B4 B9 B5 -39.22(14) . . . . ?
C1 B4 B9 B8 98.42(14) . . . . ?
C1 B4 B9 B10 -2.0(2) . . . . ?
C1 B4 B9 B12 61.38(19) . . . . ?
C1 B5 B6 C2 34.31(13) . . . . ?
C1 B5 B6 B10 133.03(19) . . . . ?
C1 B5 B6 B11 94.61(18) . . . . ?
C1 B5 B9 B4 40.06(14) . . . . ?
C1 B5 B9 B8 2.4(2) . . . . ?
C1 B5 B9 B10 -98.6(2) . . . . ?
C1 B5 B9 B12 -61.0(2) . . . . ?
C1 B5 B10 B6 -40.46(16) . . . . ?
C1 B5 B10 B9 98.57(17) . . . . ?
C1 B5 B10 B11 -2.1(2) . . . . ?
C1 B5 B10 B12 61.1(2) . . . . ?
C1 B6 B10 B5 39.79(17) . . . . ?
C1 B6 B10 B9 3.3(3) . . . . ?
C1 B6 B10 B11 -97.16(18) . . . . ?
C1 B6 B10 B12 -60.1(2) . . . . ?
C1 B6 B11 C2 -36.09(13) . . . . ?
C1 B6 B11 B7 -1.7(2) . . . . ?
C1 B6 B11 B10 98.93(17) . . . . ?
C1 B6 B11 B12 61.9(2) . . . . ?
C2 C1 B3 B4 -140.07(14) . . . . ?
C2 C1 B3 B7 -36.63(14) . . . . ?
C2 C1 B3 B8 -99.27(15) . . . . ?
C2 C1 B4 C9 145.26(17) . . . . ?
C2 C1 B4 B3 37.99(14) . . . . ?
C2 C1 B4 B5 -104.67(17) . . . . ?
C2 C1 B4 B8 -2.23(19) . . . . ?
C2 C1 B4 B9 -64.47(18) . . . . ?
C2 C1 B5 B4 105.06(14) . . . . ?
C2 C1 B5 B6 -38.50(15) . . . . ?
C2 C1 B5 B9 64.55(18) . . . . ?
C2 C1 B5 B10 2.14(19) . . . . ?
C2 C1 B6 B5 139.44(16) . . . . ?
C2 C1 B6 B10 98.4(2) . . . . ?
C2 C1 B6 B11 36.45(15) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C2 C3 C8 C7 -178.8(2) . . . . ?
C2 B3 B4 C1 -34.22(12) . . . . ?
C2 B3 B4 C9 -142.94(16) . . . . ?
C2 B3 B4 B5 -1.80(18) . . . . ?
C2 B3 B4 B8 99.09(16) . . . . ?
C2 B3 B4 B9 60.98(17) . . . . ?
C2 B3 B7 B8 -135.11(18) . . . . ?
C2 B3 B7 B11 -33.95(16) . . . . ?
C2 B3 B7 B12 -97.3(2) . . . . ?
C2 B3 B8 B4 -99.90(15) . . . . ?
C2 B3 B8 B7 38.77(16) . . . . ?
C2 B3 B8 B9 -61.87(18) . . . . ?
C2 B3 B8 B12 1.2(2) . . . . ?
C2 B6 B10 B5 98.80(17) . . . . ?
C2 B6 B10 B9 62.3(3) . . . . ?
C2 B6 B10 B11 -38.15(16) . . . . ?
C2 B6 B10 B12 -1.0(2) . . . . ?
C2 B6 B11 B7 34.43(16) . . . . ?
C2 B6 B11 B10 135.02(17) . . . . ?
C2 B6 B11 B12 98.0(2) . . . . ?
C2 B7 B8 B3 -39.37(16) . . . . ?
C2 B7 B8 B4 -2.2(3) . . . . ?
C2 B7 B8 B9 61.2(2) . . . . ?
C2 B7 B8 B12 98.4(2) . . . . ?
C2 B7 B11 B6 -34.85(16) . . . . ?
C2 B7 B11 B10 -98.2(2) . . . . ?
C2 B7 B11 B12 -135.26(19) . . . . ?
C2 B7 B12 B8 -100.10(17) . . . . ?
C2 B7 B12 B9 -62.6(2) . . . . ?
C2 B7 B12 B10 1.3(2) . . . . ?
C2 B7 B12 B11 38.25(16) . . . . ?
C2 B11 B12 B7 -38.80(18) . . . . ?
C2 B11 B12 B8 -1.6(3) . . . . ?
C2 B11 B12 B9 62.1(3) . . . . ?
C2 B11 B12 B10 99.9(2) . . . . ?
C3 C2 B3 C1 110.62(17) . . . . ?
C3 C2 B3 B4 145.61(16) . . . . ?
C3 C2 B3 B7 -111.9(2) . . . . ?
C3 C2 B3 B8 -151.51(16) . . . . ?
C3 C2 B6 C1 -110.84(17) . . . . ?
C3 C2 B6 B5 -145.64(17) . . . . ?
C3 C2 B6 B10 151.62(18) . . . . ?
C3 C2 B6 B11 112.34(19) . . . . ?
C3 C2 B7 B3 107.22(19) . . . . ?
C3 C2 B7 B8 146.59(19) . . . . ?
C3 C2 B7 B11 -111.5(2) . . . . ?
C3 C2 B7 B12 -150.62(18) . . . . ?
C3 C2 B11 B6 -107.22(19) . . . . ?
C3 C2 B11 B7 111.4(2) . . . . ?
C3 C2 B11 B10 -146.68(19) . . . . ?
C3 C2 B11 B12 150.6(2) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C3 0.1(4) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C9 C10 C11 C12 -6.2(3) . . . . ?
C9 C10 C11 C16 174.30(17) . . . . ?
C9 B4 B5 C1 107.28(17) . . . . ?
C9 B4 B5 B6 140.03(18) . . . . ?
C9 B4 B5 B9 -119.41(19) . . . . ?
C9 B4 B5 B10 -156.59(17) . . . . ?
C9 B4 B8 B3 -104.6(2) . . . . ?
C9 B4 B8 B7 -141.6(2) . . . . ?
C9 B4 B8 B9 118.0(2) . . . . ?
C9 B4 B8 B12 154.98(18) . . . . ?
C9 B4 B9 B5 107.2(2) . . . . ?
C9 B4 B9 B8 -115.1(2) . . . . ?
C9 B4 B9 B10 144.4(2) . . . . ?
C9 B4 B9 B12 -152.2(2) . . . . ?
C10 C9 B4 C1 120.78(18) . . . . ?
C10 C9 B4 B3 -171.47(15) . . . . ?
C10 C9 B4 B5 52.9(2) . . . . ?
C10 C9 B4 B8 -99.8(2) . . . . ?
C10 C9 B4 B9 -21.1(3) . . . . ?
C10 C11 C12 C13 -178.9(2) . . . . ?
C10 C11 C16 C15 179.68(18) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C12 C13 C14 N1 178.4(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
B3 C1 C2 C3 -107.05(19) . . . . ?
B3 C1 C2 B6 146.05(15) . . . . ?
B3 C1 C2 B7 39.00(17) . . . . ?
B3 C1 C2 B11 106.06(17) . . . . ?
B3 C1 B4 C9 107.27(19) . . . . ?
B3 C1 B4 B5 -142.67(16) . . . . ?
B3 C1 B4 B8 -40.23(15) . . . . ?
B3 C1 B4 B9 -102.46(16) . . . . ?
B3 C1 B5 B4 36.39(15) . . . . ?
B3 C1 B5 B6 -107.17(17) . . . . ?
B3 C1 B5 B9 -4.1(2) . . . . ?
B3 C1 B5 B10 -66.53(19) . . . . ?
B3 C1 B6 C2 -33.22(14) . . . . ?
B3 C1 B6 B5 106.21(17) . . . . ?
B3 C1 B6 B10 65.2(2) . . . . ?
B3 C1 B6 B11 3.2(2) . . . . ?
B3 C2 C3 C4 108.6(2) . . . . ?
B3 C2 C3 C8 -72.7(3) . . . . ?
B3 C2 B6 C1 31.83(14) . . . . ?
B3 C2 B6 B5 -3.0(2) . . . . ?
B3 C2 B6 B10 -65.7(2) . . . . ?
B3 C2 B6 B11 -104.99(16) . . . . ?
B3 C2 B7 B8 39.37(17) . . . . ?
B3 C2 B7 B11 141.28(19) . . . . ?
B3 C2 B7 B12 102.16(17) . . . . ?
B3 C2 B11 B6 104.68(17) . . . . ?
B3 C2 B11 B7 -36.71(18) . . . . ?
B3 C2 B11 B10 65.2(2) . . . . ?
B3 C2 B11 B12 2.5(3) . . . . ?
B3 B4 B5 C1 -32.70(14) . . . . ?
B3 B4 B5 B6 0.1(2) . . . . ?
B3 B4 B5 B9 100.61(16) . . . . ?
B3 B4 B5 B10 63.43(19) . . . . ?
B3 B4 B8 B7 -36.98(17) . . . . ?
B3 B4 B8 B9 -137.34(15) . . . . ?
B3 B4 B8 B12 -100.40(17) . . . . ?
B3 B4 B9 B5 -99.88(16) . . . . ?
B3 B4 B9 B8 37.76(13) . . . . ?
B3 B4 B9 B10 -62.7(2) . . . . ?
B3 B4 B9 B12 0.7(2) . . . . ?
B3 B7 B8 B4 37.15(16) . . . . ?
B3 B7 B8 B9 100.58(17) . . . . ?
B3 B7 B8 B12 137.78(19) . . . . ?
B3 B7 B11 C2 34.61(16) . . . . ?
B3 B7 B11 B6 -0.2(2) . . . . ?
B3 B7 B11 B10 -63.6(2) . . . . ?
B3 B7 B11 B12 -100.65(19) . . . . ?
B3 B7 B12 B8 -37.58(16) . . . . ?
B3 B7 B12 B9 -0.1(2) . . . . ?
B3 B7 B12 B10 63.8(2) . . . . ?
B3 B7 B12 B11 100.77(19) . . . . ?
B3 B8 B9 B4 -38.14(14) . . . . ?
B3 B8 B9 B5 -0.1(2) . . . . ?
B3 B8 B9 B10 63.4(2) . . . . ?
B3 B8 B9 B12 100.44(17) . . . . ?
B3 B8 B12 B7 37.56(17) . . . . ?
B3 B8 B12 B9 -100.64(16) . . . . ?
B3 B8 B12 B10 -63.2(2) . . . . ?
B3 B8 B12 B11 0.3(3) . . . . ?
B4 C1 C2 C3 -145.14(16) . . . . ?
B4 C1 C2 B3 -38.09(14) . . . . ?
B4 C1 C2 B6 107.96(16) . . . . ?
B4 C1 C2 B7 0.9(2) . . . . ?
B4 C1 C2 B11 67.97(19) . . . . ?
B4 C1 B3 C2 140.07(14) . . . . ?
B4 C1 B3 B7 103.44(16) . . . . ?
B4 C1 B3 B8 40.80(13) . . . . ?
B4 C1 B5 B6 -143.56(17) . . . . ?
B4 C1 B5 B9 -40.50(14) . . . . ?
B4 C1 B5 B10 -102.91(17) . . . . ?
B4 C1 B6 C2 -103.39(15) . . . . ?
B4 C1 B6 B5 36.05(16) . . . . ?
B4 C1 B6 B10 -4.9(2) . . . . ?
B4 C1 B6 B11 -66.9(2) . . . . ?
B4 C9 C10 O1 -88.7(2) . . . . ?
B4 C9 C10 C11 89.6(2) . . . . ?
B4 B3 B7 C2 97.86(15) . . . . ?
B4 B3 B7 B8 -37.25(15) . . . . ?
B4 B3 B7 B11 63.9(2) . . . . ?
B4 B3 B7 B12 0.6(2) . . . . ?
B4 B3 B8 B7 138.67(18) . . . . ?
B4 B3 B8 B9 38.03(14) . . . . ?
B4 B3 B8 B12 101.1(2) . . . . ?
B4 B5 B6 C1 -32.61(14) . . . . ?
B4 B5 B6 C2 1.7(2) . . . . ?
B4 B5 B6 B10 100.4(2) . . . . ?
B4 B5 B6 B11 62.0(2) . . . . ?
B4 B5 B9 B8 -37.67(15) . . . . ?
B4 B5 B9 B10 -138.63(19) . . . . ?
B4 B5 B9 B12 -101.0(2) . . . . ?
B4 B5 B10 B6 -102.03(17) . . . . ?
B4 B5 B10 B9 37.00(16) . . . . ?
B4 B5 B10 B11 -63.7(2) . . . . ?
B4 B5 B10 B12 -0.5(2) . . . . ?
B4 B8 B9 B5 38.04(15) . . . . ?
B4 B8 B9 B10 101.54(17) . . . . ?
B4 B8 B9 B12 138.58(15) . . . . ?
B4 B8 B12 B7 101.16(17) . . . . ?
B4 B8 B12 B9 -37.04(14) . . . . ?
B4 B8 B12 B10 0.4(2) . . . . ?
B4 B8 B12 B11 63.9(3) . . . . ?
B4 B9 B10 B5 -37.40(18) . . . . ?
B4 B9 B10 B6 -0.8(3) . . . . ?
B4 B9 B10 B11 62.8(2) . . . . ?
B4 B9 B10 B12 100.4(2) . . . . ?
B4 B9 B12 B7 -0.4(2) . . . . ?
B4 B9 B12 B8 36.90(14) . . . . ?
B4 B9 B12 B10 -101.62(17) . . . . ?
B4 B9 B12 B11 -64.0(2) . . . . ?
B5 C1 C2 C3 145.56(17) . . . . ?
B5 C1 C2 B3 -107.39(16) . . . . ?
B5 C1 C2 B6 38.66(14) . . . . ?
B5 C1 C2 B7 -68.4(2) . . . . ?
B5 C1 C2 B11 -1.3(2) . . . . ?
B5 C1 B3 C2 103.35(17) . . . . ?
B5 C1 B3 B4 -36.72(15) . . . . ?
B5 C1 B3 B7 66.7(2) . . . . ?
B5 C1 B3 B8 4.1(2) . . . . ?
B5 C1 B4 C9 -110.1(2) . . . . ?
B5 C1 B4 B3 142.67(16) . . . . ?
B5 C1 B4 B8 102.44(17) . . . . ?
B5 C1 B4 B9 40.20(16) . . . . ?
B5 C1 B6 C2 -139.44(16) . . . . ?
B5 C1 B6 B10 -40.99(19) . . . . ?
B5 C1 B6 B11 -102.99(18) . . . . ?
B5 B4 B8 B3 99.72(15) . . . . ?
B5 B4 B8 B7 62.7(2) . . . . ?
B5 B4 B8 B9 -37.62(14) . . . . ?
B5 B4 B8 B12 -0.7(2) . . . . ?
B5 B4 B9 B8 137.64(16) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B5 B4 B9 B12 100.60(18) . . . . ?
B5 B6 B10 B9 -36.53(19) . . . . ?
B5 B6 B10 B11 -136.95(19) . . . . ?
B5 B6 B10 B12 -99.84(19) . . . . ?
B5 B6 B11 C2 -96.42(17) . . . . ?
B5 B6 B11 B7 -62.0(2) . . . . ?
B5 B6 B11 B10 38.60(17) . . . . ?
B5 B6 B11 B12 1.5(3) . . . . ?
B5 B9 B10 B6 36.6(2) . . . . ?
B5 B9 B10 B11 100.17(19) . . . . ?
B5 B9 B10 B12 137.76(19) . . . . ?
B5 B9 B12 B7 63.5(2) . . . . ?
B5 B9 B12 B8 100.81(17) . . . . ?
B5 B9 B12 B10 -37.71(17) . . . . ?
B5 B9 B12 B11 0.0(3) . . . . ?
B5 B10 B11 C2 1.4(2) . . . . ?
B5 B10 B11 B6 -38.20(17) . . . . ?
B5 B10 B11 B7 63.4(2) . . . . ?
B5 B10 B11 B12 100.40(19) . . . . ?
B5 B10 B12 B7 -63.3(2) . . . . ?
B5 B10 B12 B8 0.1(3) . . . . ?
B5 B10 B12 B9 37.45(16) . . . . ?
B5 B10 B12 B11 -100.39(19) . . . . ?
B6 C1 C2 C3 106.91(18) . . . . ?
B6 C1 C2 B3 -146.05(15) . . . . ?
B6 C1 C2 B7 -107.05(19) . . . . ?
B6 C1 C2 B11 -39.99(16) . . . . ?
B6 C1 B3 C2 33.22(15) . . . . ?
B6 C1 B3 B4 -106.85(16) . . . . ?
B6 C1 B3 B7 -3.4(2) . . . . ?
B6 C1 B3 B8 -66.04(18) . . . . ?
B6 C1 B4 C9 -145.84(18) . . . . ?
B6 C1 B4 B3 106.90(17) . . . . ?
B6 C1 B4 B5 -35.77(18) . . . . ?
B6 C1 B4 B8 66.67(19) . . . . ?
B6 C1 B4 B9 4.4(2) . . . . ?
B6 C1 B5 B4 143.56(17) . . . . ?
B6 C1 B5 B9 103.06(19) . . . . ?
B6 C1 B5 B10 40.64(16) . . . . ?
B6 C2 C3 C4 -110.6(2) . . . . ?
B6 C2 C3 C8 68.0(3) . . . . ?
B6 C2 B3 C1 -31.95(15) . . . . ?
B6 C2 B3 B4 3.05(19) . . . . ?
B6 C2 B3 B7 105.50(19) . . . . ?
B6 C2 B3 B8 65.92(18) . . . . ?
B6 C2 B7 B3 -104.20(17) . . . . ?
B6 C2 B7 B8 -64.8(2) . . . . ?
B6 C2 B7 B11 37.08(18) . . . . ?
B6 C2 B7 B12 -2.0(2) . . . . ?
B6 C2 B11 B7 -141.39(17) . . . . ?
B6 C2 B11 B10 -39.46(18) . . . . ?
B6 C2 B11 B12 -102.2(2) . . . . ?
B6 B5 B9 B4 102.02(17) . . . . ?
B6 B5 B9 B8 64.3(2) . . . . ?
B6 B5 B9 B10 -36.60(19) . . . . ?
B6 B5 B9 B12 1.0(2) . . . . ?
B6 B5 B10 B9 139.0(2) . . . . ?
B6 B5 B10 B11 38.35(17) . . . . ?
B6 B5 B10 B12 101.5(2) . . . . ?
B6 B10 B11 C2 39.60(16) . . . . ?
B6 B10 B11 B7 101.65(18) . . . . ?
B6 B10 B11 B12 138.61(18) . . . . ?
B6 B10 B12 B7 -0.1(3) . . . . ?
B6 B10 B12 B8 63.3(2) . . . . ?
B6 B10 B12 B9 100.7(2) . . . . ?
B6 B10 B12 B11 -37.18(18) . . . . ?
B6 B11 B12 B7 -101.8(2) . . . . ?
B6 B11 B12 B8 -64.6(3) . . . . ?
B6 B11 B12 B9 -0.9(3) . . . . ?
B6 B11 B12 B10 36.92(19) . . . . ?
B7 C2 C3 C4 36.8(3) . . . . ?
B7 C2 C3 C8 -144.6(2) . . . . ?
B7 C2 B3 C1 -137.45(17) . . . . ?
B7 C2 B3 B4 -102.45(18) . . . . ?
B7 C2 B3 B8 -39.58(17) . . . . ?
B7 C2 B6 C1 99.50(16) . . . . ?
B7 C2 B6 B5 64.7(2) . . . . ?
B7 C2 B6 B10 2.0(2) . . . . ?
B7 C2 B6 B11 -37.32(17) . . . . ?
B7 C2 B11 B6 141.39(17) . . . . ?
B7 C2 B11 B10 101.9(2) . . . . ?
B7 C2 B11 B12 39.2(2) . . . . ?
B7 B3 B4 C1 -95.99(16) . . . . ?
B7 B3 B4 C9 155.30(16) . . . . ?
B7 B3 B4 B5 -63.57(18) . . . . ?
B7 B3 B4 B8 37.32(15) . . . . ?
B7 B3 B4 B9 -0.79(19) . . . . ?
B7 B3 B8 B4 -138.67(18) . . . . ?
B7 B3 B8 B9 -100.64(19) . . . . ?
B7 B3 B8 B12 -37.6(2) . . . . ?
B7 B8 B9 B4 -101.31(16) . . . . ?
B7 B8 B9 B5 -63.3(2) . . . . ?
B7 B8 B9 B10 0.2(2) . . . . ?
B7 B8 B9 B12 37.27(15) . . . . ?
B7 B8 B12 B9 -138.20(17) . . . . ?
B7 B8 B12 B10 -100.79(19) . . . . ?
B7 B8 B12 B11 -37.3(2) . . . . ?
B7 B11 B12 B8 37.2(2) . . . . ?
B7 B11 B12 B9 100.9(2) . . . . ?
B7 B11 B12 B10 138.71(18) . . . . ?
B8 B3 B4 C1 -133.31(16) . . . . ?
B8 B3 B4 C9 117.98(18) . . . . ?
B8 B3 B4 B5 -100.88(16) . . . . ?
B8 B3 B4 B9 -38.11(14) . . . . ?
B8 B3 B7 C2 135.11(18) . . . . ?
B8 B3 B7 B11 101.2(2) . . . . ?
B8 B3 B7 B12 37.80(17) . . . . ?
B8 B4 B5 C1 -95.39(15) . . . . ?
B8 B4 B5 B6 -62.6(2) . . . . ?
B8 B4 B5 B9 37.92(15) . . . . ?
B8 B4 B5 B10 0.7(2) . . . . ?
B8 B4 B9 B5 -137.64(16) . . . . ?
B8 B4 B9 B10 -100.4(2) . . . . ?
B8 B4 B9 B12 -37.04(16) . . . . ?
B8 B7 B11 C2 97.83(17) . . . . ?
B8 B7 B11 B6 63.0(2) . . . . ?
B8 B7 B11 B10 -0.4(2) . . . . ?
B8 B7 B11 B12 -37.43(17) . . . . ?
B8 B7 B12 B9 37.48(16) . . . . ?
B8 B7 B12 B10 101.36(19) . . . . ?
B8 B7 B12 B11 138.35(19) . . . . ?
B8 B9 B10 B5 -100.65(17) . . . . ?
B8 B9 B10 B6 -64.0(3) . . . . ?
B8 B9 B10 B11 -0.5(2) . . . . ?
B8 B9 B10 B12 37.11(17) . . . . ?
B8 B9 B12 B7 -37.29(17) . . . . ?
B8 B9 B12 B10 -138.52(17) . . . . ?
B8 B9 B12 B11 -100.9(2) . . . . ?
B9 B4 B5 C1 -133.31(17) . . . . ?
B9 B4 B5 B6 -100.6(2) . . . . ?
B9 B4 B5 B10 -37.18(16) . . . . ?
B9 B4 B8 B3 137.34(15) . . . . ?
B9 B4 B8 B7 100.4(2) . . . . ?
B9 B4 B8 B12 36.94(16) . . . . ?
B9 B5 B6 C1 -96.18(16) . . . . ?
B9 B5 B6 C2 -61.9(2) . . . . ?
B9 B5 B6 B10 36.85(19) . . . . ?
B9 B5 B6 B11 -1.6(2) . . . . ?
B9 B5 B10 B6 -139.0(2) . . . . ?
B9 B5 B10 B11 -100.7(2) . . . . ?
B9 B5 B10 B12 -37.50(17) . . . . ?
B9 B8 B12 B7 138.20(17) . . . . ?
B9 B8 B12 B10 37.41(18) . . . . ?
B9 B8 B12 B11 100.9(2) . . . . ?
B9 B10 B11 C2 -61.5(2) . . . . ?
B9 B10 B11 B6 -101.10(19) . . . . ?
B9 B10 B11 B7 0.5(2) . . . . ?
B9 B10 B11 B12 37.51(17) . . . . ?
B9 B10 B12 B7 -100.78(19) . . . . ?
B9 B10 B12 B8 -37.36(17) . . . . ?
B9 B10 B12 B11 -137.84(18) . . . . ?
B10 B5 B6 C1 -133.03(19) . . . . ?
B10 B5 B6 C2 -98.7(2) . . . . ?
B10 B5 B6 B11 -38.4(2) . . . . ?
B10 B5 B9 B4 138.63(19) . . . . ?
B10 B5 B9 B8 101.0(2) . . . . ?
B10 B5 B9 B12 37.6(2) . . . . ?
B10 B6 B11 C2 -135.02(17) . . . . ?
B10 B6 B11 B7 -100.6(2) . . . . ?
B10 B6 B11 B12 -37.1(2) . . . . ?
B10 B9 B12 B7 101.2(2) . . . . ?
B10 B9 B12 B8 138.52(17) . . . . ?
B10 B9 B12 B11 37.67(19) . . . . ?
B10 B11 B12 B7 -138.71(18) . . . . ?
B10 B11 B12 B8 -101.5(2) . . . . ?
B10 B11 B12 B9 -37.85(19) . . . . ?
B11 C2 C3 C4 -38.0(3) . . . . ?
B11 C2 C3 C8 140.6(2) . . . . ?
B11 C2 B3 C1 -100.23(19) . . . . ?
B11 C2 B3 B4 -65.2(2) . . . . ?
B11 C2 B3 B7 37.2(2) . . . . ?
B11 C2 B3 B8 -2.4(2) . . . . ?
B11 C2 B6 C1 136.82(15) . . . . ?
B11 C2 B6 B5 102.02(18) . . . . ?
B11 C2 B6 B10 39.28(17) . . . . ?
B11 C2 B7 B3 -141.28(19) . . . . ?
B11 C2 B7 B8 -101.9(2) . . . . ?
B11 C2 B7 B12 -39.12(18) . . . . ?
B11 B6 B10 B5 136.95(19) . . . . ?
B11 B6 B10 B9 100.4(2) . . . . ?
B11 B6 B10 B12 37.10(19) . . . . ?
B11 B7 B8 B3 -100.48(17) . . . . ?
B11 B7 B8 B4 -63.3(2) . . . . ?
B11 B7 B8 B9 0.1(2) . . . . ?
B11 B7 B8 B12 37.31(18) . . . . ?
B11 B7 B12 B8 -138.35(19) . . . . ?
B11 B7 B12 B9 -100.9(2) . . . . ?
B11 B7 B12 B10 -36.99(18) . . . . ?
B11 B10 B12 B7 37.06(17) . . . . ?
B11 B10 B12 B8 100.5(2) . . . . ?
B11 B10 B12 B9 137.84(18) . . . . ?
B12 B7 B8 B3 -137.78(19) . . . . ?
B12 B7 B8 B4 -100.6(2) . . . . ?
B12 B7 B8 B9 -37.20(17) . . . . ?
B12 B7 B11 C2 135.26(19) . . . . ?
B12 B7 B11 B6 100.4(2) . . . . ?
B12 B7 B11 B10 37.03(18) . . . . ?
B12 B8 B9 B4 -138.58(15) . . . . ?
B12 B8 B9 B5 -100.54(18) . . . . ?
B12 B8 B9 B10 -37.04(17) . . . . ?
B12 B9 B10 B5 -137.76(19) . . . . ?
B12 B9 B10 B6 -101.2(2) . . . . ?
B12 B9 B10 B11 -37.59(19) . . . . ?
B12 B10 B11 C2 -99.0(2) . . . . ?
B12 B10 B11 B6 -138.61(18) . . . . ?
B12 B10 B11 B7 -36.96(18) . . . . ?

_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 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2426836'
loop_
_audit_author_name
_audit_author_address
'Hou-Ji Cao'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H21 B10 Br O'
_chemical_formula_sum            'C16 H21 B10 Br O'
_chemical_formula_weight         417.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 Br1 O1'
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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5191(2)
_cell_length_b                   10.8321(3)
_cell_length_c                   18.0396(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.262(2)
_cell_angle_gamma                90
_cell_volume                     2034.17(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1890
_cell_measurement_theta_min      4.5990
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.345
_diffrn_reflns_theta_min         4.599
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   3.00   1.00    1.11    --  -35.62 113.00 -75.00   81
  2  ω     31.00  79.00   1.00    1.11    --   35.62-113.00-167.00   48
  3  ω    110.00 165.00   1.00    4.44    --  106.81 113.00 -75.00   55
  4  ω     70.00  96.00   1.00    4.44    --  106.81-113.00-167.00   26
  5  ω   -102.00 -19.00   1.00    1.11    --  -35.62 -57.00-180.00   83
  6  ω    -98.00 -68.00   1.00    1.11    --  -35.62 -19.00  60.00   30
  7  ω    -36.00  -8.00   1.00    1.11    --  -35.62 -19.00  60.00   28
  8  ω    -29.00  21.00   1.00    1.11    --   35.62 -19.00-150.00   50
  9  ω     29.00  62.00   1.00    1.11    --   35.62 -19.00-150.00   33
 10  ω     61.00 107.00   1.00    1.11    --   35.62 178.00 120.00   46
 11  ω     38.00  65.00   1.00    1.11    --   35.62  57.00 120.00   27
 12  ω     70.00  97.00   1.00    4.44    --  106.81 -61.00-180.00   27
 13  ω     89.00 115.00   1.00    4.44    --  106.81  45.00  90.00   26
 14  ω     44.00 104.00   1.00    4.44    --  106.81-111.00   0.00   60
 15  ω     37.00 106.00   1.00    4.44    --  106.81 -95.00-150.00   69
 16  ω    131.00 168.00   1.00    4.44    --  106.81  45.00  90.00   37
 17  ω    104.00 167.00   1.00    4.44    --  106.81  77.00-180.00   63
 18  ω     98.00 125.00   1.00    4.44    --  106.81 -61.00-180.00   27
 19  ω     89.00 175.00   1.00    4.44    --  106.81  45.00 -30.00   86
 20  ω     38.00 124.00   1.00    4.44    --  106.81 -30.00 150.00   86
;
_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      -0.0128691000
_diffrn_orient_matrix_UB_12      0.0714947000
_diffrn_orient_matrix_UB_13      0.0723620000
_diffrn_orient_matrix_UB_21      0.0406388000
_diffrn_orient_matrix_UB_22      0.1197722000
_diffrn_orient_matrix_UB_23      -0.0362664000
_diffrn_orient_matrix_UB_31      -0.1417011000
_diffrn_orient_matrix_UB_32      0.0278763000
_diffrn_orient_matrix_UB_33      -0.0298920000
_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                3365
_reflns_number_total             3881
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+1.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.c Boron cage BH refined with riding coordinates:
 C1(H1), B3(H3A), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10A),
 B11(H11), B12(H12A)
;
_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
Br1 Br 0.54450(3) 0.65826(4) 0.57637(2) 0.07549(18) Uani 1 1 d . . . . .
O1 O 0.2717(3) 0.5636(2) 0.53425(17) 0.0851(8) Uani 1 1 d . . . . .
C1 C 0.4979(2) 0.6933(2) 0.39139(13) 0.0372(5) Uani 1 1 d . . . . .
H1 H 0.552023 0.615439 0.419497 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5626(2) 0.7798(2) 0.33146(13) 0.0405(5) Uani 1 1 d . . . . .
C3 C 0.3933(2) 0.7476(3) 0.52817(15) 0.0453(6) Uani 1 1 d . . . . .
H3 H 0.389248 0.826521 0.554235 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2739(3) 0.6741(3) 0.53797(17) 0.0528(7) Uani 1 1 d . . . . .
C5 C 0.1550(3) 0.7446(3) 0.54837(15) 0.0500(6) Uani 1 1 d . . . . .
C6 C 0.0375(4) 0.6859(4) 0.5311(2) 0.0780(10) Uani 1 1 d . . . . .
H6 H 0.034407 0.606230 0.511766 0.094 Uiso 1 1 calc R U . . .
C7 C -0.0747(4) 0.7438(6) 0.5423(3) 0.0962(14) Uani 1 1 d . . . . .
H7 H -0.152873 0.703541 0.529566 0.115 Uiso 1 1 calc R U . . .
C8 C -0.0721(4) 0.8580(5) 0.5713(3) 0.0965(16) Uani 1 1 d . . . . .
H8 H -0.148123 0.895969 0.579523 0.116 Uiso 1 1 calc R U . . .
C9 C 0.0414(4) 0.9178(5) 0.5887(3) 0.0932(13) Uani 1 1 d . . . . .
H9 H 0.042633 0.996938 0.608803 0.112 Uiso 1 1 calc R U . . .
C10 C 0.1558(3) 0.8625(3) 0.5768(2) 0.0698(9) Uani 1 1 d . . . . .
H10 H 0.232953 0.905150 0.587994 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6966(3) 0.7508(3) 0.31681(15) 0.0491(6) Uani 1 1 d . . . . .
C12 C 0.7548(5) 0.8286(4) 0.2707(3) 0.0899(13) Uani 1 1 d . . . . .
H12 H 0.711050 0.897091 0.248915 0.108 Uiso 1 1 calc R U . . .
C13 C 0.8797(5) 0.8030(6) 0.2572(3) 0.115(2) Uani 1 1 d . . . . .
H13 H 0.919178 0.855951 0.226949 0.138 Uiso 1 1 calc R U . . .
C14 C 0.9437(4) 0.7034(6) 0.2871(3) 0.1039(19) Uani 1 1 d . . . . .
H14 H 1.026470 0.687377 0.277160 0.125 Uiso 1 1 calc R U . . .
C15 C 0.8873(4) 0.6262(5) 0.3321(3) 0.0974(15) Uani 1 1 d . . . . .
H15 H 0.931368 0.557204 0.352914 0.117 Uiso 1 1 calc R U . . .
C16 C 0.7635(3) 0.6505(4) 0.3468(2) 0.0753(10) Uani 1 1 d . . . . .
H16 H 0.725647 0.597364 0.377787 0.090 Uiso 1 1 calc R U . . .
B3 B 0.5472(3) 0.8395(3) 0.41848(16) 0.0402(6) Uani 1 1 d . . . . .
H3A H 0.628905 0.861253 0.461710 0.048 Uiso 1 1 calc R U . . .
B4 B 0.4021(3) 0.7766(3) 0.44169(16) 0.0388(6) Uani 1 1 d . . . . .
B5 B 0.3369(3) 0.6764(3) 0.36657(18) 0.0431(6) Uani 1 1 d . . . . .
H5 H 0.281698 0.593417 0.376861 0.052 Uiso 1 1 calc R U . . .
B6 B 0.4417(3) 0.6770(3) 0.29797(17) 0.0438(6) Uani 1 1 d . . . . .
H6A H 0.455386 0.594920 0.264106 0.053 Uiso 1 1 calc R U . . .
B7 B 0.4460(3) 0.8299(3) 0.26234(18) 0.0520(7) Uani 1 1 d . . . . .
H7A H 0.461905 0.847482 0.204327 0.062 Uiso 1 1 calc R U . . .
B8 B 0.5101(3) 0.9285(3) 0.33659(18) 0.0499(7) Uani 1 1 d . . . . .
H8A H 0.567566 1.010077 0.326570 0.060 Uiso 1 1 calc R U . . .
B9 B 0.4059(3) 0.9285(3) 0.40495(18) 0.0468(6) Uani 1 1 d . . . . .
H9A H 0.394099 1.010230 0.439491 0.056 Uiso 1 1 calc R U . . .
B10 B 0.2746(3) 0.8277(3) 0.37294(19) 0.0481(7) Uani 1 1 d . . . . .
H10A H 0.177458 0.843820 0.386768 0.058 Uiso 1 1 calc R U . . .
B11 B 0.3003(3) 0.7667(3) 0.28408(18) 0.0502(7) Uani 1 1 d . . . . .
H11 H 0.220045 0.743622 0.240191 0.060 Uiso 1 1 calc R U . . .
B12 B 0.3424(3) 0.9226(3) 0.30804(19) 0.0551(8) Uani 1 1 d . . . . .
H12A H 0.289042 1.000654 0.279664 0.066 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
Br1 C3 1.955(3) . ?
O1 C4 1.200(4) . ?
C1 H1 1.1000 . ?
C1 C2 1.649(3) . ?
C1 B3 1.715(3) . ?
C1 B4 1.708(3) . ?
C1 B5 1.699(4) . ?
C1 B6 1.713(4) . ?
C2 C11 1.504(3) . ?
C2 B3 1.727(4) . ?
C2 B6 1.733(4) . ?
C2 B7 1.707(4) . ?
C2 B8 1.709(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.519(4) . ?
C3 B4 1.607(4) . ?
C4 C5 1.499(4) . ?
C5 C6 1.385(5) . ?
C5 C10 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 C16 1.363(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.343(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9300 . ?
B3 H3A 1.1000 . ?
B3 B4 1.776(4) . ?
B3 B8 1.760(4) . ?
B3 B9 1.759(4) . ?
B4 B5 1.794(4) . ?
B4 B9 1.776(4) . ?
B4 B10 1.779(4) . ?
B5 H5 1.1000 . ?
B5 B6 1.772(4) . ?
B5 B10 1.775(4) . ?
B5 B11 1.777(5) . ?
B6 H6A 1.1000 . ?
B6 B7 1.779(4) . ?
B6 B11 1.764(4) . ?
B7 H7A 1.1000 . ?
B7 B8 1.770(4) . ?
B7 B11 1.773(5) . ?
B7 B12 1.770(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.764(4) . ?
B8 B12 1.766(5) . ?
B9 H9A 1.1000 . ?
B9 B10 1.790(4) . ?
B9 B12 1.781(5) . ?
B10 H10A 1.1000 . ?
B10 B11 1.790(5) . ?
B10 B12 1.782(5) . ?
B11 H11 1.1000 . ?
B11 B12 1.783(5) . ?
B12 H12A 1.1000 . ?

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
C2 C1 H1 120.2 . . ?
C2 C1 B3 61.73(15) . . ?
C2 C1 B4 112.27(19) . . ?
C2 C1 B5 112.24(19) . . ?
C2 C1 B6 62.01(15) . . ?
B3 C1 H1 117.5 . . ?
B4 C1 H1 117.8 . . ?
B4 C1 B3 62.50(16) . . ?
B4 C1 B6 115.5(2) . . ?
B5 C1 H1 117.9 . . ?
B5 C1 B3 115.08(19) . . ?
B5 C1 B4 63.55(16) . . ?
B5 C1 B6 62.56(16) . . ?
B6 C1 H1 117.2 . . ?
B6 C1 B3 115.04(19) . . ?
C1 C2 B3 61.00(14) . . ?
C1 C2 B6 60.80(15) . . ?
C1 C2 B7 109.8(2) . . ?
C1 C2 B8 109.43(19) . . ?
C11 C2 C1 118.8(2) . . ?
C11 C2 B3 116.8(2) . . ?
C11 C2 B6 117.6(2) . . ?
C11 C2 B7 122.1(2) . . ?
C11 C2 B8 121.7(2) . . ?
B3 C2 B6 113.41(19) . . ?
B7 C2 B3 113.2(2) . . ?
B7 C2 B6 62.28(17) . . ?
B7 C2 B8 62.39(18) . . ?
B8 C2 B3 61.63(16) . . ?
B8 C2 B6 113.4(2) . . ?
Br1 C3 H3 107.9 . . ?
C4 C3 Br1 108.83(19) . . ?
C4 C3 H3 107.9 . . ?
C4 C3 B4 112.3(2) . . ?
B4 C3 Br1 111.86(16) . . ?
B4 C3 H3 107.9 . . ?
O1 C4 C3 121.7(3) . . ?
O1 C4 C5 120.4(3) . . ?
C5 C4 C3 117.8(2) . . ?
C6 C5 C4 118.1(3) . . ?
C10 C5 C4 124.0(3) . . ?
C10 C5 C6 117.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.9(4) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C2 118.9(3) . . ?
C16 C11 C2 122.7(3) . . ?
C16 C11 C12 118.4(3) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.2(4) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C1 B3 C2 57.27(14) . . ?
C1 B3 H3A 125.0 . . ?
C1 B3 B4 58.56(14) . . ?
C1 B3 B8 104.2(2) . . ?
C1 B3 B9 104.58(19) . . ?
C2 B3 H3A 124.0 . . ?
C2 B3 B4 105.50(19) . . ?
C2 B3 B8 58.70(16) . . ?
C2 B3 B9 105.5(2) . . ?
B4 B3 H3A 121.7 . . ?
B8 B3 H3A 122.3 . . ?
B8 B3 B4 108.3(2) . . ?
B9 B3 H3A 122.7 . . ?
B9 B3 B4 60.33(16) . . ?
B9 B3 B8 60.16(18) . . ?
C1 B4 B3 58.94(15) . . ?
C1 B4 B5 57.98(15) . . ?
C1 B4 B9 104.13(19) . . ?
C1 B4 B10 103.7(2) . . ?
C3 B4 C1 122.2(2) . . ?
C3 B4 B3 118.4(2) . . ?
C3 B4 B5 123.1(2) . . ?
C3 B4 B9 123.5(2) . . ?
C3 B4 B10 126.5(2) . . ?
B3 B4 B5 107.59(19) . . ?
B3 B4 B9 59.37(16) . . ?
B3 B4 B10 107.7(2) . . ?
B9 B4 B5 107.8(2) . . ?
B9 B4 B10 60.45(17) . . ?
B10 B4 B5 59.59(17) . . ?
C1 B5 B4 58.47(15) . . ?
C1 B5 H5 125.1 . . ?
C1 B5 B6 59.11(15) . . ?
C1 B5 B10 104.3(2) . . ?
C1 B5 B11 104.4(2) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 108.46(19) . . ?
B6 B5 H5 121.2 . . ?
B6 B5 B10 108.3(2) . . ?
B6 B5 B11 59.63(18) . . ?
B10 B5 B4 59.79(16) . . ?
B10 B5 H5 122.3 . . ?
B10 B5 B11 60.52(18) . . ?
B11 B5 B4 108.2(2) . . ?
B11 B5 H5 122.4 . . ?
C1 B6 C2 57.19(14) . . ?
C1 B6 B5 58.33(15) . . ?
C1 B6 H6A 125.1 . . ?
C1 B6 B7 103.7(2) . . ?
C1 B6 B11 104.3(2) . . ?
C2 B6 B5 104.97(19) . . ?
C2 B6 H6A 124.4 . . ?
C2 B6 B7 58.15(16) . . ?
C2 B6 B11 104.9(2) . . ?
B5 B6 H6A 121.9 . . ?
B5 B6 B7 107.9(2) . . ?
B7 B6 H6A 122.7 . . ?
B11 B6 B5 60.32(18) . . ?
B11 B6 H6A 122.8 . . ?
B11 B6 B7 60.05(19) . . ?
C2 B7 B6 59.57(16) . . ?
C2 B7 H7A 123.9 . . ?
C2 B7 B8 58.87(17) . . ?
C2 B7 B11 105.6(2) . . ?
C2 B7 B12 105.4(2) . . ?
B6 B7 H7A 121.4 . . ?
B8 B7 B6 108.4(2) . . ?
B8 B7 H7A 121.5 . . ?
B8 B7 B11 108.2(2) . . ?
B8 B7 B12 59.87(19) . . ?
B11 B7 B6 59.57(18) . . ?
B11 B7 H7A 122.1 . . ?
B12 B7 B6 108.1(2) . . ?
B12 B7 H7A 122.2 . . ?
B12 B7 B11 60.4(2) . . ?
C2 B8 B3 59.67(16) . . ?
C2 B8 B7 58.74(17) . . ?
C2 B8 H8A 124.0 . . ?
C2 B8 B9 106.0(2) . . ?
C2 B8 B12 105.5(2) . . ?
B3 B8 B7 108.6(2) . . ?
B3 B8 H8A 121.1 . . ?
B3 B8 B9 59.88(17) . . ?
B3 B8 B12 108.4(2) . . ?
B7 B8 H8A 121.3 . . ?
B9 B8 B7 108.8(2) . . ?
B9 B8 H8A 121.8 . . ?
B9 B8 B12 60.58(19) . . ?
B12 B8 B7 60.1(2) . . ?
B12 B8 H8A 122.0 . . ?
B3 B9 B4 60.31(15) . . ?
B3 B9 B8 59.96(17) . . ?
B3 B9 H9A 121.6 . . ?
B3 B9 B10 107.9(2) . . ?
B3 B9 B12 107.9(2) . . ?
B4 B9 H9A 121.6 . . ?
B4 B9 B10 59.85(16) . . ?
B4 B9 B12 107.9(2) . . ?
B8 B9 B4 108.1(2) . . ?
B8 B9 H9A 121.9 . . ?
B8 B9 B10 107.6(2) . . ?
B8 B9 B12 59.78(19) . . ?
B10 B9 H9A 121.9 . . ?
B12 B9 H9A 121.9 . . ?
B12 B9 B10 59.88(18) . . ?
B4 B10 B9 59.69(16) . . ?
B4 B10 H10A 121.5 . . ?
B4 B10 B11 108.3(2) . . ?
B4 B10 B12 107.7(2) . . ?
B5 B10 B4 60.63(16) . . ?
B5 B10 B9 108.0(2) . . ?
B5 B10 H10A 121.6 . . ?
B5 B10 B11 59.78(18) . . ?
B5 B10 B12 107.7(2) . . ?
B9 B10 H10A 121.9 . . ?
B9 B10 B11 107.8(2) . . ?
B11 B10 H10A 121.8 . . ?
B12 B10 B9 59.81(18) . . ?
B12 B10 H10A 122.0 . . ?
B12 B10 B11 59.88(19) . . ?
B5 B11 B10 59.71(17) . . ?
B5 B11 H11 121.9 . . ?
B5 B11 B12 107.6(2) . . ?
B6 B11 B5 60.05(17) . . ?
B6 B11 B7 60.39(18) . . ?
B6 B11 B10 108.0(2) . . ?
B6 B11 H11 121.4 . . ?
B6 B11 B12 108.2(2) . . ?
B7 B11 B5 107.9(2) . . ?
B7 B11 B10 107.6(2) . . ?
B7 B11 H11 121.8 . . ?
B7 B11 B12 59.72(19) . . ?
B10 B11 H11 122.0 . . ?
B12 B11 B10 59.84(18) . . ?
B12 B11 H11 121.9 . . ?
B7 B12 B9 108.0(2) . . ?
B7 B12 B10 108.1(2) . . ?
B7 B12 B11 59.87(18) . . ?
B7 B12 H12A 121.8 . . ?
B8 B12 B7 60.04(19) . . ?
B8 B12 B9 59.64(17) . . ?
B8 B12 B10 107.9(2) . . ?
B8 B12 B11 107.9(2) . . ?
B8 B12 H12A 122.0 . . ?
B9 B12 B10 60.32(18) . . ?
B9 B12 B11 108.5(2) . . ?
B9 B12 H12A 121.6 . . ?
B10 B12 B11 60.28(18) . . ?
B10 B12 H12A 121.6 . . ?
B11 B12 H12A 121.5 . . ?

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
Br1 C3 C4 O1 -38.4(4) . . . . ?
Br1 C3 C4 C5 144.9(2) . . . . ?
Br1 C3 B4 C1 22.1(3) . . . . ?
Br1 C3 B4 B3 -47.3(3) . . . . ?
Br1 C3 B4 B5 92.3(2) . . . . ?
Br1 C3 B4 B9 -117.6(2) . . . . ?
Br1 C3 B4 B10 166.7(2) . . . . ?
O1 C4 C5 C6 -19.2(5) . . . . ?
O1 C4 C5 C10 158.2(4) . . . . ?
C1 C2 C11 C12 -175.4(3) . . . . ?
C1 C2 C11 C16 4.9(4) . . . . ?
C1 C2 B3 B4 -34.76(18) . . . . ?
C1 C2 B3 B8 -137.0(2) . . . . ?
C1 C2 B3 B9 -97.6(2) . . . . ?
C1 C2 B6 B5 35.01(18) . . . . ?
C1 C2 B6 B7 137.0(2) . . . . ?
C1 C2 B6 B11 97.7(2) . . . . ?
C1 C2 B7 B6 -39.25(19) . . . . ?
C1 C2 B7 B8 102.2(2) . . . . ?
C1 C2 B7 B11 0.0(3) . . . . ?
C1 C2 B7 B12 63.0(3) . . . . ?
C1 C2 B8 B3 39.21(19) . . . . ?
C1 C2 B8 B7 -102.7(2) . . . . ?
C1 C2 B8 B9 -0.2(3) . . . . ?
C1 C2 B8 B12 -63.4(3) . . . . ?
C1 B3 B4 C3 112.4(2) . . . . ?
C1 B3 B4 B5 -32.83(18) . . . . ?
C1 B3 B4 B9 -133.5(2) . . . . ?
C1 B3 B4 B10 -95.7(2) . . . . ?
C1 B3 B8 C2 -36.26(17) . . . . ?
C1 B3 B8 B7 -2.5(3) . . . . ?
C1 B3 B8 B9 98.9(2) . . . . ?
C1 B3 B8 B12 61.3(3) . . . . ?
C1 B3 B9 B4 39.78(18) . . . . ?
C1 B3 B9 B8 -98.2(2) . . . . ?
C1 B3 B9 B10 2.2(3) . . . . ?
C1 B3 B9 B12 -61.1(3) . . . . ?
C1 B4 B5 B6 -32.89(19) . . . . ?
C1 B4 B5 B10 -133.8(2) . . . . ?
C1 B4 B5 B11 -96.1(2) . . . . ?
C1 B4 B9 B3 -39.87(18) . . . . ?
C1 B4 B9 B8 -2.3(3) . . . . ?
C1 B4 B9 B10 98.0(2) . . . . ?
C1 B4 B9 B12 60.9(2) . . . . ?
C1 B4 B10 B5 39.07(18) . . . . ?
C1 B4 B10 B9 -98.6(2) . . . . ?
C1 B4 B10 B11 1.7(3) . . . . ?
C1 B4 B10 B12 -61.6(3) . . . . ?
C1 B5 B6 C2 -34.51(18) . . . . ?
C1 B5 B6 B7 -95.3(2) . . . . ?
C1 B5 B6 B11 -133.4(2) . . . . ?
C1 B5 B10 B4 -39.43(18) . . . . ?
C1 B5 B10 B9 -1.8(3) . . . . ?
C1 B5 B10 B11 98.7(2) . . . . ?
C1 B5 B10 B12 61.4(3) . . . . ?
C1 B5 B11 B6 40.09(18) . . . . ?
C1 B5 B11 B7 1.9(3) . . . . ?
C1 B5 B11 B10 -98.4(2) . . . . ?
C1 B5 B11 B12 -61.2(3) . . . . ?
C1 B6 B7 C2 36.15(18) . . . . ?
C1 B6 B7 B8 1.9(3) . . . . ?
C1 B6 B7 B11 -98.9(2) . . . . ?
C1 B6 B7 B12 -61.5(3) . . . . ?
C1 B6 B11 B5 -39.68(18) . . . . ?
C1 B6 B11 B7 97.7(2) . . . . ?
C1 B6 B11 B10 -2.7(3) . . . . ?
C1 B6 B11 B12 60.6(3) . . . . ?
C2 C1 B3 B4 139.9(2) . . . . ?
C2 C1 B3 B8 36.93(18) . . . . ?
C2 C1 B3 B9 99.3(2) . . . . ?
C2 C1 B4 C3 -143.8(2) . . . . ?
C2 C1 B4 B3 -37.79(19) . . . . ?
C2 C1 B4 B5 104.7(2) . . . . ?
C2 C1 B4 B9 2.3(3) . . . . ?
C2 C1 B4 B10 64.8(2) . . . . ?
C2 C1 B5 B4 -104.7(2) . . . . ?
C2 C1 B5 B6 38.41(19) . . . . ?
C2 C1 B5 B10 -64.6(2) . . . . ?
C2 C1 B5 B11 -1.9(3) . . . . ?
C2 C1 B6 B5 -139.4(2) . . . . ?
C2 C1 B6 B7 -36.60(19) . . . . ?
C2 C1 B6 B11 -98.7(2) . . . . ?
C2 C11 C12 C13 179.4(4) . . . . ?
C2 C11 C16 C15 179.9(4) . . . . ?
C2 B3 B4 C1 34.21(18) . . . . ?
C2 B3 B4 C3 146.6(2) . . . . ?
C2 B3 B4 B5 1.4(3) . . . . ?
C2 B3 B4 B9 -99.3(2) . . . . ?
C2 B3 B4 B10 -61.5(2) . . . . ?
C2 B3 B8 B7 33.8(2) . . . . ?
C2 B3 B8 B9 135.1(2) . . . . ?
C2 B3 B8 B12 97.5(2) . . . . ?
C2 B3 B9 B4 99.3(2) . . . . ?
C2 B3 B9 B8 -38.71(18) . . . . ?
C2 B3 B9 B10 61.7(3) . . . . ?
C2 B3 B9 B12 -1.6(3) . . . . ?
C2 B6 B7 B8 -34.2(2) . . . . ?
C2 B6 B7 B11 -135.0(2) . . . . ?
C2 B6 B7 B12 -97.6(2) . . . . ?
C2 B6 B11 B5 -99.0(2) . . . . ?
C2 B6 B11 B7 38.41(19) . . . . ?
C2 B6 B11 B10 -62.0(3) . . . . ?
C2 B6 B11 B12 1.3(3) . . . . ?
C2 B7 B8 B3 -34.2(2) . . . . ?
C2 B7 B8 B9 -97.7(2) . . . . ?
C2 B7 B8 B12 -135.2(2) . . . . ?
C2 B7 B11 B5 -1.2(3) . . . . ?
C2 B7 B11 B6 -39.3(2) . . . . ?
C2 B7 B11 B10 61.8(3) . . . . ?
C2 B7 B11 B12 99.1(2) . . . . ?
C2 B7 B12 B8 38.7(2) . . . . ?
C2 B7 B12 B9 1.9(3) . . . . ?
C2 B7 B12 B10 -61.9(3) . . . . ?
C2 B7 B12 B11 -99.5(2) . . . . ?
C2 B8 B9 B3 39.30(19) . . . . ?
C2 B8 B9 B4 1.6(3) . . . . ?
C2 B8 B9 B10 -61.6(3) . . . . ?
C2 B8 B9 B12 -99.0(2) . . . . ?
C2 B8 B12 B7 -38.7(2) . . . . ?
C2 B8 B12 B9 99.9(2) . . . . ?
C2 B8 B12 B10 62.3(3) . . . . ?
C2 B8 B12 B11 -1.4(3) . . . . ?
C3 C4 C5 C6 157.6(3) . . . . ?
C3 C4 C5 C10 -25.1(4) . . . . ?
C3 B4 B5 C1 -110.0(2) . . . . ?
C3 B4 B5 B6 -142.9(2) . . . . ?
C3 B4 B5 B10 116.2(3) . . . . ?
C3 B4 B5 B11 153.9(2) . . . . ?
C3 B4 B9 B3 105.7(3) . . . . ?
C3 B4 B9 B8 143.3(2) . . . . ?
C3 B4 B9 B10 -116.5(3) . . . . ?
C3 B4 B9 B12 -153.5(2) . . . . ?
C3 B4 B10 B5 -110.6(3) . . . . ?
C3 B4 B10 B9 111.6(3) . . . . ?
C3 B4 B10 B11 -148.0(3) . . . . ?
C3 B4 B10 B12 148.6(3) . . . . ?
C4 C3 B4 C1 -100.7(3) . . . . ?
C4 C3 B4 B3 -170.0(2) . . . . ?
C4 C3 B4 B5 -30.4(3) . . . . ?
C4 C3 B4 B9 119.7(3) . . . . ?
C4 C3 B4 B10 44.0(3) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C4 C5 C10 C9 -176.1(4) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C6 C5 C10 C9 1.3(6) . . . . ?
C6 C7 C8 C9 1.2(8) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C5 -1.3(7) . . . . ?
C10 C5 C6 C7 -0.1(6) . . . . ?
C11 C2 B3 C1 -109.7(2) . . . . ?
C11 C2 B3 B4 -144.4(2) . . . . ?
C11 C2 B3 B8 113.3(3) . . . . ?
C11 C2 B3 B9 152.7(2) . . . . ?
C11 C2 B6 C1 109.3(2) . . . . ?
C11 C2 B6 B5 144.3(2) . . . . ?
C11 C2 B6 B7 -113.7(3) . . . . ?
C11 C2 B6 B11 -153.1(2) . . . . ?
C11 C2 B7 B6 106.8(3) . . . . ?
C11 C2 B7 B8 -111.8(3) . . . . ?
C11 C2 B7 B11 146.0(2) . . . . ?
C11 C2 B7 B12 -151.0(2) . . . . ?
C11 C2 B8 B3 -105.6(3) . . . . ?
C11 C2 B8 B7 112.5(3) . . . . ?
C11 C2 B8 B9 -145.0(2) . . . . ?
C11 C2 B8 B12 151.8(2) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C16 C11 C12 C13 -0.8(6) . . . . ?
B3 C1 C2 C11 106.5(2) . . . . ?
B3 C1 C2 B6 -146.1(2) . . . . ?
B3 C1 C2 B7 -106.2(2) . . . . ?
B3 C1 C2 B8 -39.50(19) . . . . ?
B3 C1 B4 C3 -106.0(3) . . . . ?
B3 C1 B4 B5 142.4(2) . . . . ?
B3 C1 B4 B9 40.09(18) . . . . ?
B3 C1 B4 B10 102.6(2) . . . . ?
B3 C1 B5 B4 -36.6(2) . . . . ?
B3 C1 B5 B6 106.5(2) . . . . ?
B3 C1 B5 B10 3.4(3) . . . . ?
B3 C1 B5 B11 66.1(3) . . . . ?
B3 C1 B6 C2 32.8(2) . . . . ?
B3 C1 B6 B5 -106.5(2) . . . . ?
B3 C1 B6 B7 -3.8(3) . . . . ?
B3 C1 B6 B11 -65.9(2) . . . . ?
B3 C2 C11 C12 -105.4(3) . . . . ?
B3 C2 C11 C16 74.9(4) . . . . ?
B3 C2 B6 C1 -32.10(19) . . . . ?
B3 C2 B6 B5 2.9(3) . . . . ?
B3 C2 B6 B7 104.9(2) . . . . ?
B3 C2 B6 B11 65.6(3) . . . . ?
B3 C2 B7 B6 -105.3(2) . . . . ?
B3 C2 B7 B8 36.2(2) . . . . ?
B3 C2 B7 B11 -66.0(3) . . . . ?
B3 C2 B7 B12 -3.0(3) . . . . ?
B3 C2 B8 B7 -141.9(2) . . . . ?
B3 C2 B8 B9 -39.40(19) . . . . ?
B3 C2 B8 B12 -102.6(2) . . . . ?
B3 B4 B5 C1 33.21(18) . . . . ?
B3 B4 B5 B6 0.3(3) . . . . ?
B3 B4 B5 B10 -100.6(2) . . . . ?
B3 B4 B5 B11 -62.9(2) . . . . ?
B3 B4 B9 B8 37.6(2) . . . . ?
B3 B4 B9 B10 137.8(2) . . . . ?
B3 B4 B9 B12 100.8(2) . . . . ?
B3 B4 B10 B5 100.4(2) . . . . ?
B3 B4 B10 B9 -37.31(19) . . . . ?
B3 B4 B10 B11 63.0(3) . . . . ?
B3 B4 B10 B12 -0.3(3) . . . . ?
B3 B8 B9 B4 -37.71(19) . . . . ?
B3 B8 B9 B10 -100.9(2) . . . . ?
B3 B8 B9 B12 -138.3(2) . . . . ?
B3 B8 B12 B7 -101.3(2) . . . . ?
B3 B8 B12 B9 37.3(2) . . . . ?
B3 B8 B12 B10 -0.3(3) . . . . ?
B3 B8 B12 B11 -64.0(3) . . . . ?
B3 B9 B10 B4 37.8(2) . . . . ?
B3 B9 B10 B5 -0.3(3) . . . . ?
B3 B9 B10 B11 -63.4(3) . . . . ?
B3 B9 B10 B12 -100.7(2) . . . . ?
B3 B9 B12 B7 -0.2(3) . . . . ?
B3 B9 B12 B8 -37.2(2) . . . . ?
B3 B9 B12 B10 100.8(2) . . . . ?
B3 B9 B12 B11 63.2(3) . . . . ?
B4 C1 C2 C11 144.6(2) . . . . ?
B4 C1 C2 B3 38.11(19) . . . . ?
B4 C1 C2 B6 -108.0(2) . . . . ?
B4 C1 C2 B7 -68.1(3) . . . . ?
B4 C1 C2 B8 -1.4(3) . . . . ?
B4 C1 B3 C2 -139.9(2) . . . . ?
B4 C1 B3 B8 -103.0(2) . . . . ?
B4 C1 B3 B9 -40.66(19) . . . . ?
B4 C1 B5 B6 143.1(2) . . . . ?
B4 C1 B5 B10 40.08(19) . . . . ?
B4 C1 B5 B11 102.8(2) . . . . ?
B4 C1 B6 C2 102.8(2) . . . . ?
B4 C1 B6 B5 -36.5(2) . . . . ?
B4 C1 B6 B7 66.2(3) . . . . ?
B4 C1 B6 B11 4.1(3) . . . . ?
B4 C3 C4 O1 86.0(4) . . . . ?
B4 C3 C4 C5 -90.7(3) . . . . ?
B4 B3 B8 C2 -97.4(2) . . . . ?
B4 B3 B8 B7 -63.6(3) . . . . ?
B4 B3 B8 B9 37.77(19) . . . . ?
B4 B3 B8 B12 0.1(3) . . . . ?
B4 B3 B9 B8 -138.0(2) . . . . ?
B4 B3 B9 B10 -37.6(2) . . . . ?
B4 B3 B9 B12 -100.9(2) . . . . ?
B4 B5 B6 C1 32.64(18) . . . . ?
B4 B5 B6 C2 -1.9(3) . . . . ?
B4 B5 B6 B7 -62.7(3) . . . . ?
B4 B5 B6 B11 -100.7(2) . . . . ?
B4 B5 B10 B9 37.6(2) . . . . ?
B4 B5 B10 B11 138.1(2) . . . . ?
B4 B5 B10 B12 100.8(2) . . . . ?
B4 B5 B11 B6 101.2(2) . . . . ?
B4 B5 B11 B7 62.9(3) . . . . ?
B4 B5 B11 B10 -37.38(19) . . . . ?
B4 B5 B11 B12 -0.1(3) . . . . ?
B4 B9 B10 B5 -38.1(2) . . . . ?
B4 B9 B10 B11 -101.2(2) . . . . ?
B4 B9 B10 B12 -138.4(2) . . . . ?
B4 B9 B12 B7 -63.9(3) . . . . ?
B4 B9 B12 B8 -100.9(2) . . . . ?
B4 B9 B12 B10 37.1(2) . . . . ?
B4 B9 B12 B11 -0.5(3) . . . . ?
B4 B10 B11 B5 37.8(2) . . . . ?
B4 B10 B11 B6 0.7(3) . . . . ?
B4 B10 B11 B7 -63.1(3) . . . . ?
B4 B10 B11 B12 -100.3(2) . . . . ?
B4 B10 B12 B7 63.9(3) . . . . ?
B4 B10 B12 B8 0.4(3) . . . . ?
B4 B10 B12 B9 -37.0(2) . . . . ?
B4 B10 B12 B11 101.3(2) . . . . ?
B5 C1 C2 C11 -146.0(2) . . . . ?
B5 C1 C2 B3 107.5(2) . . . . ?
B5 C1 C2 B6 -38.6(2) . . . . ?
B5 C1 C2 B7 1.3(3) . . . . ?
B5 C1 C2 B8 68.0(2) . . . . ?
B5 C1 B3 C2 -102.9(2) . . . . ?
B5 C1 B3 B4 37.0(2) . . . . ?
B5 C1 B3 B8 -65.9(2) . . . . ?
B5 C1 B3 B9 -3.6(3) . . . . ?
B5 C1 B4 C3 111.5(3) . . . . ?
B5 C1 B4 B3 -142.4(2) . . . . ?
B5 C1 B4 B9 -102.4(2) . . . . ?
B5 C1 B4 B10 -39.87(19) . . . . ?
B5 C1 B6 C2 139.4(2) . . . . ?
B5 C1 B6 B7 102.8(2) . . . . ?
B5 C1 B6 B11 40.68(19) . . . . ?
B5 B4 B9 B3 -100.3(2) . . . . ?
B5 B4 B9 B8 -62.8(2) . . . . ?
B5 B4 B9 B10 37.54(19) . . . . ?
B5 B4 B9 B12 0.5(3) . . . . ?
B5 B4 B10 B9 -137.7(2) . . . . ?
B5 B4 B10 B11 -37.4(2) . . . . ?
B5 B4 B10 B12 -100.7(2) . . . . ?
B5 B6 B7 C2 96.9(2) . . . . ?
B5 B6 B7 B8 62.6(3) . . . . ?
B5 B6 B7 B11 -38.2(2) . . . . ?
B5 B6 B7 B12 -0.8(3) . . . . ?
B5 B6 B11 B7 137.4(2) . . . . ?
B5 B6 B11 B10 36.9(2) . . . . ?
B5 B6 B11 B12 100.2(2) . . . . ?
B5 B10 B11 B6 -37.1(2) . . . . ?
B5 B10 B11 B7 -100.9(2) . . . . ?
B5 B10 B11 B12 -138.1(2) . . . . ?
B5 B10 B12 B7 -0.1(3) . . . . ?
B5 B10 B12 B8 -63.6(3) . . . . ?
B5 B10 B12 B9 -100.9(2) . . . . ?
B5 B10 B12 B11 37.3(2) . . . . ?
B5 B11 B12 B7 100.9(2) . . . . ?
B5 B11 B12 B8 63.5(3) . . . . ?
B5 B11 B12 B9 0.4(3) . . . . ?
B5 B11 B12 B10 -37.2(2) . . . . ?
B6 C1 C2 C11 -107.4(2) . . . . ?
B6 C1 C2 B3 146.1(2) . . . . ?
B6 C1 C2 B7 39.9(2) . . . . ?
B6 C1 C2 B8 106.6(2) . . . . ?
B6 C1 B3 C2 -32.9(2) . . . . ?
B6 C1 B3 B4 107.0(2) . . . . ?
B6 C1 B3 B8 4.0(3) . . . . ?
B6 C1 B3 B9 66.3(2) . . . . ?
B6 C1 B4 C3 147.7(2) . . . . ?
B6 C1 B4 B3 -106.3(2) . . . . ?
B6 C1 B4 B5 36.2(2) . . . . ?
B6 C1 B4 B9 -66.2(2) . . . . ?
B6 C1 B4 B10 -3.7(3) . . . . ?
B6 C1 B5 B4 -143.1(2) . . . . ?
B6 C1 B5 B10 -103.0(2) . . . . ?
B6 C1 B5 B11 -40.4(2) . . . . ?
B6 C2 C11 C12 114.5(3) . . . . ?
B6 C2 C11 C16 -65.2(4) . . . . ?
B6 C2 B3 C1 32.0(2) . . . . ?
B6 C2 B3 B4 -2.7(3) . . . . ?
B6 C2 B3 B8 -105.0(2) . . . . ?
B6 C2 B3 B9 -65.6(3) . . . . ?
B6 C2 B7 B8 141.4(2) . . . . ?
B6 C2 B7 B11 39.3(2) . . . . ?
B6 C2 B7 B12 102.2(2) . . . . ?
B6 C2 B8 B3 105.0(2) . . . . ?
B6 C2 B8 B7 -37.0(2) . . . . ?
B6 C2 B8 B9 65.6(3) . . . . ?
B6 C2 B8 B12 2.4(3) . . . . ?
B6 B5 B10 B4 -101.1(2) . . . . ?
B6 B5 B10 B9 -63.5(3) . . . . ?
B6 B5 B10 B11 37.0(2) . . . . ?
B6 B5 B10 B12 -0.3(3) . . . . ?
B6 B5 B11 B7 -38.2(2) . . . . ?
B6 B5 B11 B10 -138.5(2) . . . . ?
B6 B5 B11 B12 -101.3(2) . . . . ?
B6 B7 B8 C2 34.5(2) . . . . ?
B6 B7 B8 B3 0.3(3) . . . . ?
B6 B7 B8 B9 -63.2(3) . . . . ?
B6 B7 B8 B12 -100.7(3) . . . . ?
B6 B7 B11 B5 38.1(2) . . . . ?
B6 B7 B11 B10 101.1(2) . . . . ?
B6 B7 B11 B12 138.4(2) . . . . ?
B6 B7 B12 B8 101.2(2) . . . . ?
B6 B7 B12 B9 64.3(3) . . . . ?
B6 B7 B12 B10 0.6(3) . . . . ?
B6 B7 B12 B11 -37.0(2) . . . . ?
B6 B11 B12 B7 37.4(2) . . . . ?
B6 B11 B12 B8 0.1(3) . . . . ?
B6 B11 B12 B9 -63.1(3) . . . . ?
B6 B11 B12 B10 -100.7(2) . . . . ?
B7 C2 C11 C12 41.5(4) . . . . ?
B7 C2 C11 C16 -138.3(3) . . . . ?
B7 C2 B3 C1 100.6(2) . . . . ?
B7 C2 B3 B4 65.8(2) . . . . ?
B7 C2 B3 B8 -36.5(2) . . . . ?
B7 C2 B3 B9 2.9(3) . . . . ?
B7 C2 B6 C1 -137.0(2) . . . . ?
B7 C2 B6 B5 -102.0(2) . . . . ?
B7 C2 B6 B11 -39.3(2) . . . . ?
B7 C2 B8 B3 141.9(2) . . . . ?
B7 C2 B8 B9 102.5(2) . . . . ?
B7 C2 B8 B12 39.3(2) . . . . ?
B7 B6 B11 B5 -137.4(2) . . . . ?
B7 B6 B11 B10 -100.4(2) . . . . ?
B7 B6 B11 B12 -37.1(2) . . . . ?
B7 B8 B9 B3 101.1(2) . . . . ?
B7 B8 B9 B4 63.4(3) . . . . ?
B7 B8 B9 B10 0.2(3) . . . . ?
B7 B8 B9 B12 -37.2(2) . . . . ?
B7 B8 B12 B9 138.6(2) . . . . ?
B7 B8 B12 B10 101.0(3) . . . . ?
B7 B8 B12 B11 37.3(2) . . . . ?
B7 B11 B12 B8 -37.4(2) . . . . ?
B7 B11 B12 B9 -100.5(2) . . . . ?
B7 B11 B12 B10 -138.1(2) . . . . ?
B8 C2 C11 C12 -33.7(4) . . . . ?
B8 C2 C11 C16 146.6(3) . . . . ?
B8 C2 B3 C1 137.0(2) . . . . ?
B8 C2 B3 B4 102.3(2) . . . . ?
B8 C2 B3 B9 39.4(2) . . . . ?
B8 C2 B6 C1 -100.0(2) . . . . ?
B8 C2 B6 B5 -65.0(3) . . . . ?
B8 C2 B6 B7 37.0(2) . . . . ?
B8 C2 B6 B11 -2.3(3) . . . . ?
B8 C2 B7 B6 -141.4(2) . . . . ?
B8 C2 B7 B11 -102.2(3) . . . . ?
B8 C2 B7 B12 -39.2(2) . . . . ?
B8 B3 B4 C1 95.8(2) . . . . ?
B8 B3 B4 C3 -151.8(2) . . . . ?
B8 B3 B4 B5 62.9(2) . . . . ?
B8 B3 B4 B9 -37.7(2) . . . . ?
B8 B3 B4 B10 0.1(3) . . . . ?
B8 B3 B9 B4 138.0(2) . . . . ?
B8 B3 B9 B10 100.4(2) . . . . ?
B8 B3 B9 B12 37.1(2) . . . . ?
B8 B7 B11 B5 -63.0(3) . . . . ?
B8 B7 B11 B6 -101.0(2) . . . . ?
B8 B7 B11 B10 0.1(3) . . . . ?
B8 B7 B11 B12 37.4(2) . . . . ?
B8 B7 B12 B9 -36.8(2) . . . . ?
B8 B7 B12 B10 -100.6(2) . . . . ?
B8 B7 B12 B11 -138.2(2) . . . . ?
B8 B9 B10 B4 101.1(2) . . . . ?
B8 B9 B10 B5 63.0(3) . . . . ?
B8 B9 B10 B11 -0.1(3) . . . . ?
B8 B9 B10 B12 -37.3(2) . . . . ?
B8 B9 B12 B7 37.0(2) . . . . ?
B8 B9 B12 B10 138.0(2) . . . . ?
B8 B9 B12 B11 100.4(3) . . . . ?
B9 B3 B4 C1 133.5(2) . . . . ?
B9 B3 B4 C3 -114.1(3) . . . . ?
B9 B3 B4 B5 100.6(2) . . . . ?
B9 B3 B4 B10 37.8(2) . . . . ?
B9 B3 B8 C2 -135.1(2) . . . . ?
B9 B3 B8 B7 -101.4(3) . . . . ?
B9 B3 B8 B12 -37.6(2) . . . . ?
B9 B4 B5 C1 95.8(2) . . . . ?
B9 B4 B5 B6 63.0(2) . . . . ?
B9 B4 B5 B10 -37.9(2) . . . . ?
B9 B4 B5 B11 -0.2(3) . . . . ?
B9 B4 B10 B5 137.7(2) . . . . ?
B9 B4 B10 B11 100.3(2) . . . . ?
B9 B4 B10 B12 37.0(2) . . . . ?
B9 B8 B12 B7 -138.6(2) . . . . ?
B9 B8 B12 B10 -37.6(2) . . . . ?
B9 B8 B12 B11 -101.3(2) . . . . ?
B9 B10 B11 B5 100.9(2) . . . . ?
B9 B10 B11 B6 63.8(3) . . . . ?
B9 B10 B11 B7 0.0(3) . . . . ?
B9 B10 B11 B12 -37.2(2) . . . . ?
B9 B10 B12 B7 100.8(2) . . . . ?
B9 B10 B12 B8 37.3(2) . . . . ?
B9 B10 B12 B11 138.2(2) . . . . ?
B10 B4 B5 C1 133.8(2) . . . . ?
B10 B4 B5 B6 100.9(2) . . . . ?
B10 B4 B5 B11 37.7(2) . . . . ?
B10 B4 B9 B3 -137.8(2) . . . . ?
B10 B4 B9 B8 -100.3(2) . . . . ?
B10 B4 B9 B12 -37.1(2) . . . . ?
B10 B5 B6 C1 96.0(2) . . . . ?
B10 B5 B6 C2 61.5(3) . . . . ?
B10 B5 B6 B7 0.7(3) . . . . ?
B10 B5 B6 B11 -37.4(2) . . . . ?
B10 B5 B11 B6 138.5(2) . . . . ?
B10 B5 B11 B7 100.3(2) . . . . ?
B10 B5 B11 B12 37.3(2) . . . . ?
B10 B9 B12 B7 -101.0(2) . . . . ?
B10 B9 B12 B8 -138.0(2) . . . . ?
B10 B9 B12 B11 -37.6(2) . . . . ?
B10 B11 B12 B7 138.1(2) . . . . ?
B10 B11 B12 B8 100.7(2) . . . . ?
B10 B11 B12 B9 37.6(2) . . . . ?
B11 B5 B6 C1 133.4(2) . . . . ?
B11 B5 B6 C2 98.9(2) . . . . ?
B11 B5 B6 B7 38.1(2) . . . . ?
B11 B5 B10 B4 -138.1(2) . . . . ?
B11 B5 B10 B9 -100.5(2) . . . . ?
B11 B5 B10 B12 -37.3(2) . . . . ?
B11 B6 B7 C2 135.0(2) . . . . ?
B11 B6 B7 B8 100.8(3) . . . . ?
B11 B6 B7 B12 37.4(2) . . . . ?
B11 B7 B8 C2 97.6(2) . . . . ?
B11 B7 B8 B3 63.4(3) . . . . ?
B11 B7 B8 B9 -0.1(3) . . . . ?
B11 B7 B8 B12 -37.6(2) . . . . ?
B11 B7 B12 B8 138.2(2) . . . . ?
B11 B7 B12 B9 101.4(2) . . . . ?
B11 B7 B12 B10 37.6(2) . . . . ?
B11 B10 B12 B7 -37.4(2) . . . . ?
B11 B10 B12 B8 -100.9(3) . . . . ?
B11 B10 B12 B9 -138.2(2) . . . . ?
B12 B7 B8 C2 135.2(2) . . . . ?
B12 B7 B8 B3 101.0(2) . . . . ?
B12 B7 B8 B9 37.5(2) . . . . ?
B12 B7 B11 B5 -100.3(2) . . . . ?
B12 B7 B11 B6 -138.4(2) . . . . ?
B12 B7 B11 B10 -37.3(2) . . . . ?
B12 B8 B9 B3 138.3(2) . . . . ?
B12 B8 B9 B4 100.6(2) . . . . ?
B12 B8 B9 B10 37.4(2) . . . . ?
B12 B9 B10 B4 138.4(2) . . . . ?
B12 B9 B10 B5 100.4(2) . . . . ?
B12 B9 B10 B11 37.2(2) . . . . ?
B12 B10 B11 B5 138.1(2) . . . . ?
B12 B10 B11 B6 101.0(2) . . . . ?
B12 B10 B11 B7 37.2(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 1.531
_oxdiff_exptl_absorpt_empirical_full_min 0.598
