# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_O-Crystal
_database_code_depnum_ccdc_archive 'CCDC 2052180'
loop_
_audit_author_name
_audit_author_address
'deshuang Tu'
;The Hong Kong University of Science and Technology
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 B10 N O'
_chemical_formula_weight         539.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9184(18)
_cell_length_b                   11.079(2)
_cell_length_c                   15.575(3)
_cell_angle_alpha                77.613(7)
_cell_angle_beta                 73.371(9)
_cell_angle_gamma                89.179(9)
_cell_volume                     1438.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1756
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      51.27

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13982
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.558
_diffrn_reflns_theta_max         57.150
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5726
_reflns_number_gt                4519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5726
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.46342(17) 0.75149(12) 0.23955(10) 0.0417(3) Uani 1 1 d . . . . .
H1X H 0.464909 0.784489 0.302439 0.050 Uiso 1 1 calc R U . . .
B2 B 0.39779(18) 0.59951(12) 0.24572(10) 0.0442(3) Uani 1 1 d . . . . .
H2X H 0.354204 0.532123 0.313343 0.053 Uiso 1 1 calc R U . . .
B3 B 0.59399(18) 0.64249(13) 0.19553(11) 0.0462(4) Uani 1 1 d . . . . .
H3X H 0.684898 0.601338 0.228410 0.055 Uiso 1 1 calc R U . . .
B4 B 0.60954(18) 0.80134(14) 0.13578(11) 0.0478(4) Uani 1 1 d . . . . .
H4X H 0.707734 0.867252 0.130120 0.057 Uiso 1 1 calc R U . . .
B5 B 0.41627(16) 0.85029(12) 0.14600(10) 0.0425(3) Uani 1 1 d . . . . .
H5X H 0.383517 0.948125 0.146679 0.051 Uiso 1 1 calc R U . . .
B6 B 0.31353(19) 0.60546(12) 0.15359(10) 0.0447(3) Uani 1 1 d . . . . .
H6X H 0.211434 0.543266 0.159566 0.054 Uiso 1 1 calc R U . . .
B7 B 0.49705(19) 0.55209(13) 0.14725(11) 0.0470(4) Uani 1 1 d . . . . .
H7X H 0.521421 0.452226 0.149286 0.056 Uiso 1 1 calc R U . . .
B8 B 0.63832(19) 0.67983(14) 0.07528(11) 0.0493(4) Uani 1 1 d . . . . .
H8X H 0.756679 0.667154 0.029206 0.059 Uiso 1 1 calc R U . . .
B9 B 0.52314(18) 0.80446(14) 0.04286(11) 0.0506(4) Uani 1 1 d . . . . .
H9X H 0.563873 0.871955 -0.024888 0.061 Uiso 1 1 calc R U . . .
B10 B 0.45354(18) 0.64719(14) 0.05044(11) 0.0481(4) Uani 1 1 d . . . . .
H10X H 0.449030 0.610920 -0.010633 0.058 Uiso 1 1 calc R U . . .
C1 C 0.10944(15) 0.66738(11) -0.31280(9) 0.0426(3) Uani 1 1 d . . . . .
C2 C 0.26510(15) 0.63802(11) -0.32963(9) 0.0432(3) Uani 1 1 d . . . . .
H2 H 0.317816 0.636428 -0.284365 0.052 Uiso 1 1 calc R U . . .
C3 C 0.34363(17) 0.61070(12) -0.41437(9) 0.0491(3) Uani 1 1 d . . . . .
H3 H 0.450518 0.590599 -0.426975 0.059 Uiso 1 1 calc R U . . .
C4 C 0.26562(17) 0.61296(12) -0.47989(10) 0.0520(3) Uani 1 1 d . . . . .
H4 H 0.318853 0.593950 -0.537232 0.062 Uiso 1 1 calc R U . . .
C5 C 0.10940(17) 0.64304(12) -0.46167(10) 0.0510(3) Uani 1 1 d . . . . .
H5 H 0.056248 0.644972 -0.506772 0.061 Uiso 1 1 calc R U . . .
C6 C 0.03089(16) 0.67026(11) -0.37787(9) 0.0456(3) Uani 1 1 d . . . . .
C7 C -0.12994(14) 0.71788(11) -0.33903(8) 0.0432(3) Uani 1 1 d . . . . .
C8 C -0.26053(15) 0.74949(11) -0.37058(9) 0.0469(3) Uani 1 1 d . . . . .
H8 H -0.262995 0.734996 -0.428115 0.056 Uiso 1 1 calc R U . . .
C9 C -0.38646(15) 0.80197(12) -0.31794(9) 0.0513(4) Uani 1 1 d . . . . .
H9 H -0.475148 0.822527 -0.339392 0.062 Uiso 1 1 calc R U . . .
C10 C -0.38332(16) 0.82468(12) -0.23362(11) 0.0522(3) Uani 1 1 d . . . . .
H10 H -0.469171 0.861661 -0.198360 0.063 Uiso 1 1 calc R U . . .
C11 C -0.25525(15) 0.79338(12) -0.20125(10) 0.0481(3) Uani 1 1 d . . . . .
H11 H -0.253724 0.807493 -0.143456 0.058 Uiso 1 1 calc R U . . .
C12 C -0.12931(14) 0.74127(11) -0.25394(8) 0.0411(3) Uani 1 1 d . . . . .
C13 C 0.06073(14) 0.73204(11) -0.16294(8) 0.0404(3) Uani 1 1 d . . . . .
C14 C 0.05786(14) 0.85075(11) -0.14745(9) 0.0412(3) Uani 1 1 d . . . . .
H14 H 0.022900 0.916147 -0.186349 0.049 Uiso 1 1 calc R U . . .
C15 C 0.10588(14) 0.87403(11) -0.07539(9) 0.0422(3) Uani 1 1 d . . . . .
H15 H 0.102529 0.955323 -0.064518 0.051 Uiso 1 1 calc R U . . .
C16 C 0.15910(14) 0.77917(10) -0.01867(8) 0.0408(3) Uani 1 1 d . . . . .
C17 C 0.16256(15) 0.66025(11) -0.03498(9) 0.0431(3) Uani 1 1 d . . . . .
H17 H 0.198634 0.595022 0.003486 0.052 Uiso 1 1 calc R U . . .
C18 C 0.11406(14) 0.63630(11) -0.10652(8) 0.0410(3) Uani 1 1 d . . . . .
H18 H 0.116970 0.554979 -0.117321 0.049 Uiso 1 1 calc R U . . .
C19 C 0.20425(15) 0.81577(11) 0.05649(9) 0.0420(3) Uani 1 1 d . . . . .
C20 C 0.33574(15) 0.75534(11) 0.09486(9) 0.0420(3) Uani 1 1 d . . . . .
C21 C 0.29985(15) 0.72554(10) 0.21146(8) 0.0398(3) Uani 1 1 d . . . . .
C22 C 0.11052(15) 0.85069(11) 0.30714(9) 0.0417(3) Uani 1 1 d . . . . .
H22 H 0.194493 0.906650 0.301162 0.050 Uiso 1 1 calc R U . . .
C23 C 0.13900(14) 0.74534(11) 0.27203(8) 0.0402(3) Uani 1 1 d . . . . .
C24 C 0.01705(17) 0.66107(13) 0.28302(9) 0.0536(4) Uani 1 1 d . . . . .
H24 H 0.038408 0.587875 0.260077 0.064 Uiso 1 1 calc R U . . .
C25 C -0.13530(17) 0.68392(14) 0.32737(10) 0.0566(4) Uani 1 1 d . . . . .
H25 H -0.218505 0.626270 0.335104 0.068 Uiso 1 1 calc R U . . .
C26 C -0.16631(16) 0.79077(13) 0.36044(10) 0.0528(3) Uani 1 1 d . . . . .
C27 C -0.04445(15) 0.87380(12) 0.35181(9) 0.0469(3) Uani 1 1 d . . . . .
C28 C -0.07501(16) 0.98016(11) 0.38643(9) 0.0517(4) Uani 1 1 d . . . . .
H28 H 0.008488 1.036270 0.380975 0.062 Uiso 1 1 calc R U . . .
C29 C -0.23151(17) 1.00416(13) 0.42984(11) 0.0572(4) Uani 1 1 d . . . . .
H29 H -0.258232 1.074748 0.455508 0.069 Uiso 1 1 calc R U . . .
C30 C -0.34531(17) 0.91459(13) 0.43203(11) 0.0598(4) Uani 1 1 d . . . . .
H30 H -0.450231 0.930905 0.461313 0.072 Uiso 1 1 d R U . . .
C31 C -0.32042(16) 0.81345(14) 0.40374(10) 0.0583(4) Uani 1 1 d . . . . .
H31 H -0.404224 0.756056 0.412053 0.070 Uiso 1 1 calc R U . . .
N1 N 0.01350(11) 0.70838(8) -0.23810(7) 0.0403(2) Uani 1 1 d . . . . .
O1 O 0.14754(10) 0.90495(7) 0.08709(6) 0.0464(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.6833(19) . ?
B1 B4 1.746(2) . ?
B1 B2 1.764(2) . ?
B1 B3 1.7727(19) . ?
B1 B5 1.7752(18) . ?
B1 H1X 1.1200 . ?
B2 C21 1.7057(17) . ?
B2 B7 1.722(2) . ?
B2 B3 1.727(2) . ?
B2 B6 1.790(2) . ?
B2 H2X 1.1200 . ?
B3 B7 1.742(2) . ?
B3 B8 1.756(2) . ?
B3 B4 1.792(2) . ?
B3 H3X 1.1200 . ?
B4 B8 1.778(2) . ?
B4 B5 1.7730(19) . ?
B4 B9 1.818(2) . ?
B4 H4X 1.1200 . ?
B5 C21 1.6906(18) . ?
B5 C20 1.722(2) . ?
B5 B9 1.791(2) . ?
B5 H5X 1.1200 . ?
B6 C20 1.6992(19) . ?
B6 B10 1.704(2) . ?
B6 B7 1.716(2) . ?
B6 C21 1.7447(19) . ?
B6 H6X 1.1200 . ?
B7 B10 1.782(2) . ?
B7 B8 1.846(2) . ?
B7 H7X 1.1200 . ?
B8 B9 1.7814(19) . ?
B8 B10 1.854(2) . ?
B8 H8X 1.1200 . ?
B9 C20 1.676(2) . ?
B9 B10 1.826(2) . ?
B9 H9X 1.1200 . ?
B10 C20 1.7092(18) . ?
B10 H10X 1.1200 . ?
C1 C6 1.3822(18) . ?
C1 C2 1.3846(17) . ?
C1 N1 1.3921(17) . ?
C2 C3 1.4001(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3860(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3905(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3873(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.5232(19) . ?
C7 C8 1.4009(18) . ?
C7 C12 1.4053(19) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3864(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3876(18) . ?
C11 H11 0.9500 . ?
C12 N1 1.3943(15) . ?
C13 C14 1.3857(17) . ?
C13 C18 1.3958(16) . ?
C13 N1 1.4259(16) . ?
C14 C15 1.3829(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3919(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3925(17) . ?
C16 C19 1.4748(18) . ?
C17 C18 1.3803(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O1 1.2283(14) . ?
C19 C20 1.5452(16) . ?
C20 C21 1.7096(18) . ?
C21 C23 1.5170(17) . ?
C22 C23 1.3826(17) . ?
C22 C27 1.4056(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3920(18) . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C31 1.393(2) . ?
C27 C28 1.3902(19) . ?
C28 C29 1.4150(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.418(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.284(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 B4 106.00(11) . . ?
C21 B1 B2 59.25(8) . . ?
B4 B1 B2 108.59(11) . . ?
C21 B1 B3 104.26(10) . . ?
B4 B1 B3 61.25(8) . . ?
B2 B1 B3 58.43(9) . . ?
C21 B1 B5 58.46(8) . . ?
B4 B1 B5 60.46(8) . . ?
B2 B1 B5 107.74(11) . . ?
B3 B1 B5 108.02(10) . . ?
C21 B1 H1X 124.4 . . ?
B4 B1 H1X 121.0 . . ?
B2 B1 H1X 121.8 . . ?
B3 B1 H1X 122.8 . . ?
B5 B1 H1X 121.6 . . ?
C21 B2 B7 106.11(10) . . ?
C21 B2 B3 105.31(10) . . ?
B7 B2 B3 60.68(9) . . ?
C21 B2 B1 58.00(7) . . ?
B7 B2 B1 109.74(11) . . ?
B3 B2 B1 61.02(8) . . ?
C21 B2 B6 59.83(7) . . ?
B7 B2 B6 58.44(8) . . ?
B3 B2 B6 106.41(11) . . ?
B1 B2 B6 107.47(9) . . ?
C21 B2 H2X 123.9 . . ?
B7 B2 H2X 121.6 . . ?
B3 B2 H2X 122.3 . . ?
B1 B2 H2X 121.0 . . ?
B6 B2 H2X 122.7 . . ?
B2 B3 B7 59.54(9) . . ?
B2 B3 B8 110.85(11) . . ?
B7 B3 B8 63.71(9) . . ?
B2 B3 B1 60.55(8) . . ?
B7 B3 B1 108.45(10) . . ?
B8 B3 B1 108.11(9) . . ?
B2 B3 B4 108.19(10) . . ?
B7 B3 B4 110.43(10) . . ?
B8 B3 B4 60.13(9) . . ?
B1 B3 B4 58.64(8) . . ?
B2 B3 H3X 121.1 . . ?
B7 B3 H3X 119.9 . . ?
B8 B3 H3X 119.7 . . ?
B1 B3 H3X 122.5 . . ?
B4 B3 H3X 121.8 . . ?
B1 B4 B8 108.32(11) . . ?
B1 B4 B5 60.59(8) . . ?
B8 B4 B5 107.85(11) . . ?
B1 B4 B3 60.12(8) . . ?
B8 B4 B3 58.91(8) . . ?
B5 B4 B3 107.24(11) . . ?
B1 B4 B9 108.02(11) . . ?
B8 B4 B9 59.38(9) . . ?
B5 B4 B9 59.81(9) . . ?
B3 B4 B9 105.59(11) . . ?
B1 B4 H4X 121.0 . . ?
B8 B4 H4X 122.0 . . ?
B5 B4 H4X 121.6 . . ?
B3 B4 H4X 123.1 . . ?
B9 B4 H4X 122.7 . . ?
C21 B5 C20 60.12(8) . . ?
C21 B5 B4 104.49(9) . . ?
C20 B5 B4 105.05(10) . . ?
C21 B5 B1 58.05(8) . . ?
C20 B5 B1 106.02(9) . . ?
B4 B5 B1 58.95(8) . . ?
C21 B5 B9 105.64(10) . . ?
C20 B5 B9 56.94(9) . . ?
B4 B5 B9 61.35(9) . . ?
B1 B5 B9 107.95(9) . . ?
C21 B5 H5X 123.6 . . ?
C20 B5 H5X 123.6 . . ?
B4 B5 H5X 123.1 . . ?
B1 B5 H5X 122.5 . . ?
B9 B5 H5X 122.1 . . ?
C20 B6 B10 60.30(8) . . ?
C20 B6 B7 107.63(11) . . ?
B10 B6 B7 62.82(9) . . ?
C20 B6 C21 59.51(8) . . ?
B10 B6 C21 108.70(11) . . ?
B7 B6 C21 104.70(11) . . ?
C20 B6 B2 106.17(10) . . ?
B10 B6 B2 110.36(12) . . ?
B7 B6 B2 58.82(9) . . ?
C21 B6 B2 57.69(7) . . ?
C20 B6 H6X 122.5 . . ?
B10 B6 H6X 119.0 . . ?
B7 B6 H6X 122.4 . . ?
C21 B6 H6X 123.6 . . ?
B2 B6 H6X 122.6 . . ?
B6 B7 B2 62.74(9) . . ?
B6 B7 B3 109.06(10) . . ?
B2 B7 B3 59.78(9) . . ?
B6 B7 B10 58.27(8) . . ?
B2 B7 B10 109.87(10) . . ?
B3 B7 B10 109.12(11) . . ?
B6 B7 B8 106.70(9) . . ?
B2 B7 B8 106.88(10) . . ?
B3 B7 B8 58.51(9) . . ?
B10 B7 B8 61.44(9) . . ?
B6 B7 H7X 121.6 . . ?
B2 B7 H7X 120.6 . . ?
B3 B7 H7X 121.7 . . ?
B10 B7 H7X 120.8 . . ?
B8 B7 H7X 123.0 . . ?
B3 B8 B4 60.95(9) . . ?
B3 B8 B9 108.77(10) . . ?
B4 B8 B9 61.43(9) . . ?
B3 B8 B7 57.78(9) . . ?
B4 B8 B7 106.44(11) . . ?
B9 B8 B7 105.74(10) . . ?
B3 B8 B10 105.35(11) . . ?
B4 B8 B10 108.75(10) . . ?
B9 B8 B10 60.27(9) . . ?
B7 B8 B10 57.58(8) . . ?
B3 B8 H8X 122.4 . . ?
B4 B8 H8X 120.6 . . ?
B9 B8 H8X 121.1 . . ?
B7 B8 H8X 124.6 . . ?
B10 B8 H8X 122.8 . . ?
C20 B9 B8 106.22(10) . . ?
C20 B9 B5 59.46(8) . . ?
B8 B9 B5 106.92(10) . . ?
C20 B9 B4 105.04(11) . . ?
B8 B9 B4 59.19(8) . . ?
B5 B9 B4 58.84(8) . . ?
C20 B9 B10 58.24(8) . . ?
B8 B9 B10 61.84(9) . . ?
B5 B9 B10 107.60(10) . . ?
B4 B9 B10 108.23(10) . . ?
C20 B9 H9X 123.9 . . ?
B8 B9 H9X 121.8 . . ?
B5 B9 H9X 122.3 . . ?
B4 B9 H9X 122.9 . . ?
B10 B9 H9X 121.1 . . ?
B6 B10 C20 59.71(8) . . ?
B6 B10 B7 58.91(9) . . ?
C20 B10 B7 104.25(10) . . ?
B6 B10 B9 106.16(11) . . ?
C20 B10 B9 56.46(8) . . ?
B7 B10 B9 106.56(11) . . ?
B6 B10 B8 106.84(11) . . ?
C20 B10 B8 101.73(11) . . ?
B7 B10 B8 60.99(9) . . ?
B9 B10 B8 57.89(8) . . ?
B6 B10 H10X 121.9 . . ?
C20 B10 H10X 125.7 . . ?
B7 B10 H10X 122.3 . . ?
B9 B10 H10X 123.5 . . ?
B8 B10 H10X 123.6 . . ?
C6 C1 C2 121.31(13) . . ?
C6 C1 N1 109.62(11) . . ?
C2 C1 N1 128.80(12) . . ?
C1 C2 C3 118.99(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.09(12) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.98(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.24(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 119.39(12) . . ?
C1 C6 C7 106.18(12) . . ?
C5 C6 C7 134.13(12) . . ?
C8 C7 C12 118.57(12) . . ?
C8 C7 C6 135.88(13) . . ?
C12 C7 C6 105.32(11) . . ?
C9 C8 C7 120.18(13) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.33(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.17(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.48(14) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 N1 129.70(12) . . ?
C11 C12 C7 121.26(12) . . ?
N1 C12 C7 109.01(11) . . ?
C14 C13 C18 119.97(12) . . ?
C14 C13 N1 120.02(10) . . ?
C18 C13 N1 119.99(11) . . ?
C13 C14 C15 120.01(11) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.46(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.22(12) . . ?
C15 C16 C19 115.06(11) . . ?
C17 C16 C19 125.70(10) . . ?
C18 C17 C16 120.59(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.74(11) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
O1 C19 C16 120.99(10) . . ?
O1 C19 C20 115.48(11) . . ?
C16 C19 C20 123.23(10) . . ?
C19 C20 B9 120.26(10) . . ?
C19 C20 B6 120.41(11) . . ?
B9 C20 B6 113.56(10) . . ?
C19 C20 B10 124.18(10) . . ?
B9 C20 B10 65.30(9) . . ?
B6 C20 B10 59.99(8) . . ?
C19 C20 C21 116.54(10) . . ?
B9 C20 C21 110.09(10) . . ?
B6 C20 C21 61.57(8) . . ?
B10 C20 C21 110.12(9) . . ?
C19 C20 B5 112.90(9) . . ?
B9 C20 B5 63.60(9) . . ?
B6 C20 B5 112.40(9) . . ?
B10 C20 B5 116.58(10) . . ?
C21 C20 B5 59.03(7) . . ?
C23 C21 B1 121.26(10) . . ?
C23 C21 B5 118.98(9) . . ?
B1 C21 B5 63.49(8) . . ?
C23 C21 B2 119.27(10) . . ?
B1 C21 B2 62.75(8) . . ?
B5 C21 B2 114.66(10) . . ?
C23 C21 C20 119.89(10) . . ?
B1 C21 C20 110.84(10) . . ?
B5 C21 C20 60.85(8) . . ?
B2 C21 C20 109.56(9) . . ?
C23 C21 B6 116.92(10) . . ?
B1 C21 B6 113.43(9) . . ?
B5 C21 B6 111.69(10) . . ?
B2 C21 B6 62.48(8) . . ?
C20 C21 B6 58.92(8) . . ?
C23 C22 C27 119.05(12) . . ?
C23 C22 H22 120.5 . . ?
C27 C22 H22 120.5 . . ?
C22 C23 C24 120.75(12) . . ?
C22 C23 C21 121.00(11) . . ?
C24 C23 C21 117.89(12) . . ?
C25 C24 C23 120.00(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.94(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.32(13) . . ?
C27 C26 C31 120.34(14) . . ?
C25 C26 C31 119.33(14) . . ?
C26 C27 C28 120.45(12) . . ?
C26 C27 C22 119.89(13) . . ?
C28 C27 C22 119.66(12) . . ?
C27 C28 C29 119.45(13) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 114.75(14) . . ?
C28 C29 H29 122.6 . . ?
C30 C29 H29 122.6 . . ?
C31 C30 C29 127.20(14) . . ?
C31 C30 H30 118.1 . . ?
C29 C30 H30 114.5 . . ?
C30 C31 C26 117.68(14) . . ?
C30 C31 H31 121.2 . . ?
C26 C31 H31 121.2 . . ?
C1 N1 C12 109.83(11) . . ?
C1 N1 C13 125.52(10) . . ?
C12 N1 C13 123.98(10) . . ?

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
B4 B1 B2 C21 -97.95(11) . . . . ?
B3 B1 B2 C21 -134.59(11) . . . . ?
B5 B1 B2 C21 -33.95(9) . . . . ?
C21 B1 B2 B7 97.09(11) . . . . ?
B4 B1 B2 B7 -0.86(13) . . . . ?
B3 B1 B2 B7 -37.50(10) . . . . ?
B5 B1 B2 B7 63.13(12) . . . . ?
C21 B1 B2 B3 134.59(11) . . . . ?
B4 B1 B2 B3 36.64(10) . . . . ?
B5 B1 B2 B3 100.63(11) . . . . ?
C21 B1 B2 B6 35.12(10) . . . . ?
B4 B1 B2 B6 -62.82(13) . . . . ?
B3 B1 B2 B6 -99.46(11) . . . . ?
B5 B1 B2 B6 1.17(13) . . . . ?
C21 B2 B3 B7 -100.14(10) . . . . ?
B1 B2 B3 B7 -138.92(10) . . . . ?
B6 B2 B3 B7 -37.70(8) . . . . ?
C21 B2 B3 B8 -60.84(12) . . . . ?
B7 B2 B3 B8 39.31(9) . . . . ?
B1 B2 B3 B8 -99.61(10) . . . . ?
B6 B2 B3 B8 1.61(12) . . . . ?
C21 B2 B3 B1 38.77(9) . . . . ?
B7 B2 B3 B1 138.92(10) . . . . ?
B6 B2 B3 B1 101.22(10) . . . . ?
C21 B2 B3 B4 3.33(13) . . . . ?
B7 B2 B3 B4 103.47(11) . . . . ?
B1 B2 B3 B4 -35.44(10) . . . . ?
B6 B2 B3 B4 65.77(12) . . . . ?
C21 B1 B3 B2 -39.16(9) . . . . ?
B4 B1 B3 B2 -139.82(11) . . . . ?
B5 B1 B3 B2 -100.15(11) . . . . ?
C21 B1 B3 B7 -2.49(13) . . . . ?
B4 B1 B3 B7 -103.15(12) . . . . ?
B2 B1 B3 B7 36.67(10) . . . . ?
B5 B1 B3 B7 -63.48(13) . . . . ?
C21 B1 B3 B8 65.04(13) . . . . ?
B4 B1 B3 B8 -35.62(11) . . . . ?
B2 B1 B3 B8 104.20(12) . . . . ?
B5 B1 B3 B8 4.05(15) . . . . ?
C21 B1 B3 B4 100.66(11) . . . . ?
B2 B1 B3 B4 139.82(11) . . . . ?
B5 B1 B3 B4 39.67(10) . . . . ?
C21 B1 B4 B8 -62.60(11) . . . . ?
B2 B1 B4 B8 -0.30(13) . . . . ?
B3 B1 B4 B8 35.15(10) . . . . ?
B5 B1 B4 B8 -100.60(12) . . . . ?
C21 B1 B4 B5 38.00(9) . . . . ?
B2 B1 B4 B5 100.31(11) . . . . ?
B3 B1 B4 B5 135.76(11) . . . . ?
C21 B1 B4 B3 -97.75(10) . . . . ?
B2 B1 B4 B3 -35.45(10) . . . . ?
B5 B1 B4 B3 -135.76(11) . . . . ?
C21 B1 B4 B9 0.23(12) . . . . ?
B2 B1 B4 B9 62.54(12) . . . . ?
B3 B1 B4 B9 97.99(11) . . . . ?
B5 B1 B4 B9 -37.77(9) . . . . ?
B2 B3 B4 B1 36.25(11) . . . . ?
B7 B3 B4 B1 99.70(12) . . . . ?
B8 B3 B4 B1 140.34(12) . . . . ?
B2 B3 B4 B8 -104.09(12) . . . . ?
B7 B3 B4 B8 -40.63(11) . . . . ?
B1 B3 B4 B8 -140.34(12) . . . . ?
B2 B3 B4 B5 -3.27(15) . . . . ?
B7 B3 B4 B5 60.18(14) . . . . ?
B8 B3 B4 B5 100.82(12) . . . . ?
B1 B3 B4 B5 -39.52(10) . . . . ?
B2 B3 B4 B9 -65.88(13) . . . . ?
B7 B3 B4 B9 -2.43(14) . . . . ?
B8 B3 B4 B9 38.21(10) . . . . ?
B1 B3 B4 B9 -102.13(11) . . . . ?
B1 B4 B5 C21 -37.49(10) . . . . ?
B8 B4 B5 C21 63.91(13) . . . . ?
B3 B4 B5 C21 1.81(14) . . . . ?
B9 B4 B5 C21 100.15(11) . . . . ?
B1 B4 B5 C20 -99.88(10) . . . . ?
B8 B4 B5 C20 1.51(13) . . . . ?
B3 B4 B5 C20 -60.58(13) . . . . ?
B9 B4 B5 C20 37.76(9) . . . . ?
B8 B4 B5 B1 101.39(11) . . . . ?
B3 B4 B5 B1 39.30(10) . . . . ?
B9 B4 B5 B1 137.64(11) . . . . ?
B1 B4 B5 B9 -137.64(11) . . . . ?
B8 B4 B5 B9 -36.24(10) . . . . ?
B3 B4 B5 B9 -98.34(12) . . . . ?
B4 B1 B5 C21 136.02(11) . . . . ?
B2 B1 B5 C21 34.28(9) . . . . ?
B3 B1 B5 C21 95.99(11) . . . . ?
C21 B1 B5 C20 -37.83(9) . . . . ?
B4 B1 B5 C20 98.19(11) . . . . ?
B2 B1 B5 C20 -3.55(13) . . . . ?
B3 B1 B5 C20 58.16(13) . . . . ?
C21 B1 B5 B4 -136.02(11) . . . . ?
B2 B1 B5 B4 -101.74(11) . . . . ?
B3 B1 B5 B4 -40.03(11) . . . . ?
C21 B1 B5 B9 -97.59(11) . . . . ?
B4 B1 B5 B9 38.43(11) . . . . ?
B2 B1 B5 B9 -63.31(13) . . . . ?
B3 B1 B5 B9 -1.60(14) . . . . ?
C21 B2 B6 C20 36.06(9) . . . . ?
B7 B2 B6 C20 -101.14(12) . . . . ?
B3 B2 B6 C20 -62.41(12) . . . . ?
B1 B2 B6 C20 1.70(13) . . . . ?
C21 B2 B6 B10 99.78(11) . . . . ?
B7 B2 B6 B10 -37.42(10) . . . . ?
B3 B2 B6 B10 1.32(12) . . . . ?
B1 B2 B6 B10 65.42(12) . . . . ?
C21 B2 B6 B7 137.20(11) . . . . ?
B3 B2 B6 B7 38.74(10) . . . . ?
B1 B2 B6 B7 102.84(12) . . . . ?
B7 B2 B6 C21 -137.20(11) . . . . ?
B3 B2 B6 C21 -98.46(10) . . . . ?
B1 B2 B6 C21 -34.36(9) . . . . ?
C20 B6 B7 B2 98.58(11) . . . . ?
B10 B6 B7 B2 140.18(11) . . . . ?
C21 B6 B7 B2 36.42(9) . . . . ?
C20 B6 B7 B3 59.57(14) . . . . ?
B10 B6 B7 B3 101.18(12) . . . . ?
C21 B6 B7 B3 -2.58(14) . . . . ?
B2 B6 B7 B3 -39.00(10) . . . . ?
C20 B6 B7 B10 -41.60(10) . . . . ?
C21 B6 B7 B10 -103.76(11) . . . . ?
B2 B6 B7 B10 -140.18(11) . . . . ?
C20 B6 B7 B8 -2.17(14) . . . . ?
B10 B6 B7 B8 39.43(11) . . . . ?
C21 B6 B7 B8 -64.33(12) . . . . ?
B2 B6 B7 B8 -100.75(11) . . . . ?
C21 B2 B7 B6 -37.69(10) . . . . ?
B3 B2 B7 B6 -136.50(10) . . . . ?
B1 B2 B7 B6 -98.85(11) . . . . ?
C21 B2 B7 B3 98.81(11) . . . . ?
B1 B2 B7 B3 37.64(9) . . . . ?
B6 B2 B7 B3 136.50(10) . . . . ?
C21 B2 B7 B10 -2.30(15) . . . . ?
B3 B2 B7 B10 -101.10(12) . . . . ?
B1 B2 B7 B10 -63.46(14) . . . . ?
B6 B2 B7 B10 35.39(11) . . . . ?
C21 B2 B7 B8 62.77(12) . . . . ?
B3 B2 B7 B8 -36.04(9) . . . . ?
B1 B2 B7 B8 1.60(13) . . . . ?
B6 B2 B7 B8 100.46(10) . . . . ?
B2 B3 B7 B6 40.35(10) . . . . ?
B8 B3 B7 B6 -98.33(11) . . . . ?
B1 B3 B7 B6 3.25(14) . . . . ?
B4 B3 B7 B6 -59.29(14) . . . . ?
B8 B3 B7 B2 -138.68(9) . . . . ?
B1 B3 B7 B2 -37.10(9) . . . . ?
B4 B3 B7 B2 -99.64(11) . . . . ?
B2 B3 B7 B10 102.38(11) . . . . ?
B8 B3 B7 B10 -36.30(10) . . . . ?
B1 B3 B7 B10 65.28(14) . . . . ?
B4 B3 B7 B10 2.74(15) . . . . ?
B2 B3 B7 B8 138.68(9) . . . . ?
B1 B3 B7 B8 101.58(10) . . . . ?
B4 B3 B7 B8 39.04(10) . . . . ?
B2 B3 B8 B4 99.58(11) . . . . ?
B7 B3 B8 B4 137.10(10) . . . . ?
B1 B3 B8 B4 34.99(11) . . . . ?
B2 B3 B8 B9 59.63(14) . . . . ?
B7 B3 B8 B9 97.15(12) . . . . ?
B1 B3 B8 B9 -4.97(16) . . . . ?
B4 B3 B8 B9 -39.96(11) . . . . ?
B2 B3 B8 B7 -37.52(9) . . . . ?
B1 B3 B8 B7 -102.11(11) . . . . ?
B4 B3 B8 B7 -137.10(10) . . . . ?
B2 B3 B8 B10 -3.64(13) . . . . ?
B7 B3 B8 B10 33.88(9) . . . . ?
B1 B3 B8 B10 -68.23(13) . . . . ?
B4 B3 B8 B10 -103.22(10) . . . . ?
B1 B4 B8 B3 -35.66(10) . . . . ?
B5 B4 B8 B3 -99.75(11) . . . . ?
B9 B4 B8 B3 -136.18(12) . . . . ?
B1 B4 B8 B9 100.53(11) . . . . ?
B5 B4 B8 B9 36.43(10) . . . . ?
B3 B4 B8 B9 136.18(12) . . . . ?
B1 B4 B8 B7 1.24(13) . . . . ?
B5 B4 B8 B7 -62.85(12) . . . . ?
B3 B4 B8 B7 36.90(9) . . . . ?
B9 B4 B8 B7 -99.28(11) . . . . ?
B1 B4 B8 B10 61.89(13) . . . . ?
B5 B4 B8 B10 -2.21(14) . . . . ?
B3 B4 B8 B10 97.54(12) . . . . ?
B9 B4 B8 B10 -38.64(10) . . . . ?
B6 B7 B8 B3 102.48(11) . . . . ?
B2 B7 B8 B3 36.60(9) . . . . ?
B10 B7 B8 B3 140.44(10) . . . . ?
B6 B7 B8 B4 64.13(13) . . . . ?
B2 B7 B8 B4 -1.75(13) . . . . ?
B3 B7 B8 B4 -38.35(9) . . . . ?
B10 B7 B8 B4 102.10(10) . . . . ?
B6 B7 B8 B9 -0.09(14) . . . . ?
B2 B7 B8 B9 -65.97(13) . . . . ?
B3 B7 B8 B9 -102.57(11) . . . . ?
B10 B7 B8 B9 37.87(10) . . . . ?
B6 B7 B8 B10 -37.96(10) . . . . ?
B2 B7 B8 B10 -103.84(10) . . . . ?
B3 B7 B8 B10 -140.44(10) . . . . ?
B3 B8 B9 C20 -58.38(15) . . . . ?
B4 B8 B9 C20 -98.12(12) . . . . ?
B7 B8 B9 C20 2.33(14) . . . . ?
B10 B8 B9 C20 38.97(10) . . . . ?
B3 B8 B9 B5 3.94(16) . . . . ?
B4 B8 B9 B5 -35.80(10) . . . . ?
B7 B8 B9 B5 64.64(14) . . . . ?
B10 B8 B9 B5 101.28(12) . . . . ?
B3 B8 B9 B4 39.74(11) . . . . ?
B7 B8 B9 B4 100.45(11) . . . . ?
B10 B8 B9 B4 137.09(11) . . . . ?
B3 B8 B9 B10 -97.35(13) . . . . ?
B4 B8 B9 B10 -137.09(11) . . . . ?
B7 B8 B9 B10 -36.64(10) . . . . ?
C21 B5 B9 C20 36.91(8) . . . . ?
B4 B5 B9 C20 135.13(10) . . . . ?
B1 B5 B9 C20 97.77(11) . . . . ?
C21 B5 B9 B8 -62.27(13) . . . . ?
C20 B5 B9 B8 -99.17(12) . . . . ?
B4 B5 B9 B8 35.95(10) . . . . ?
B1 B5 B9 B8 -1.41(14) . . . . ?
C21 B5 B9 B4 -98.22(10) . . . . ?
C20 B5 B9 B4 -135.13(10) . . . . ?
B1 B5 B9 B4 -37.36(10) . . . . ?
C21 B5 B9 B10 2.83(12) . . . . ?
C20 B5 B9 B10 -34.07(8) . . . . ?
B4 B5 B9 B10 101.06(10) . . . . ?
B1 B5 B9 B10 63.70(12) . . . . ?
B1 B4 B9 C20 -0.88(13) . . . . ?
B8 B4 B9 C20 100.17(11) . . . . ?
B5 B4 B9 C20 -38.99(9) . . . . ?
B3 B4 B9 C20 62.17(12) . . . . ?
B1 B4 B9 B8 -101.04(11) . . . . ?
B5 B4 B9 B8 -139.16(11) . . . . ?
B3 B4 B9 B8 -37.99(10) . . . . ?
B1 B4 B9 B5 38.12(9) . . . . ?
B8 B4 B9 B5 139.16(11) . . . . ?
B3 B4 B9 B5 101.17(11) . . . . ?
B1 B4 B9 B10 -61.84(12) . . . . ?
B8 B4 B9 B10 39.20(10) . . . . ?
B5 B4 B9 B10 -99.96(11) . . . . ?
B3 B4 B9 B10 1.21(13) . . . . ?
B7 B6 B10 C20 -133.24(11) . . . . ?
C21 B6 B10 C20 -35.92(9) . . . . ?
B2 B6 B10 C20 -97.48(10) . . . . ?
C20 B6 B10 B7 133.24(11) . . . . ?
C21 B6 B10 B7 97.32(11) . . . . ?
B2 B6 B10 B7 35.76(10) . . . . ?
C20 B6 B10 B9 33.35(9) . . . . ?
B7 B6 B10 B9 -99.89(11) . . . . ?
C21 B6 B10 B9 -2.57(13) . . . . ?
B2 B6 B10 B9 -64.13(11) . . . . ?
C20 B6 B10 B8 93.97(11) . . . . ?
B7 B6 B10 B8 -39.27(10) . . . . ?
C21 B6 B10 B8 58.05(11) . . . . ?
B2 B6 B10 B8 -3.51(13) . . . . ?
B2 B7 B10 B6 -37.25(11) . . . . ?
B3 B7 B10 B6 -101.07(12) . . . . ?
B8 B7 B10 B6 -136.16(11) . . . . ?
B6 B7 B10 C20 40.47(10) . . . . ?
B2 B7 B10 C20 3.22(15) . . . . ?
B3 B7 B10 C20 -60.60(14) . . . . ?
B8 B7 B10 C20 -95.69(11) . . . . ?
B6 B7 B10 B9 99.19(11) . . . . ?
B2 B7 B10 B9 61.94(14) . . . . ?
B3 B7 B10 B9 -1.88(14) . . . . ?
B8 B7 B10 B9 -36.97(9) . . . . ?
B6 B7 B10 B8 136.16(11) . . . . ?
B2 B7 B10 B8 98.90(12) . . . . ?
B3 B7 B10 B8 35.08(10) . . . . ?
C20 B9 B10 B6 -34.71(9) . . . . ?
B8 B9 B10 B6 100.03(11) . . . . ?
B5 B9 B10 B6 -0.14(12) . . . . ?
B4 B9 B10 B6 62.03(12) . . . . ?
B8 B9 B10 C20 134.75(11) . . . . ?
B5 B9 B10 C20 34.58(8) . . . . ?
B4 B9 B10 C20 96.74(11) . . . . ?
C20 B9 B10 B7 -96.37(11) . . . . ?
B8 B9 B10 B7 38.38(10) . . . . ?
B5 B9 B10 B7 -61.79(12) . . . . ?
B4 B9 B10 B7 0.37(13) . . . . ?
C20 B9 B10 B8 -134.75(11) . . . . ?
B5 B9 B10 B8 -100.17(11) . . . . ?
B4 B9 B10 B8 -38.01(10) . . . . ?
B3 B8 B10 B6 4.33(12) . . . . ?
B4 B8 B10 B6 -59.66(13) . . . . ?
B9 B8 B10 B6 -98.82(11) . . . . ?
B7 B8 B10 B6 38.30(9) . . . . ?
B3 B8 B10 C20 65.95(11) . . . . ?
B4 B8 B10 C20 1.96(13) . . . . ?
B9 B8 B10 C20 -37.20(9) . . . . ?
B7 B8 B10 C20 99.92(11) . . . . ?
B3 B8 B10 B7 -33.97(9) . . . . ?
B4 B8 B10 B7 -97.96(11) . . . . ?
B9 B8 B10 B7 -137.12(11) . . . . ?
B3 B8 B10 B9 103.15(11) . . . . ?
B4 B8 B10 B9 39.16(10) . . . . ?
B7 B8 B10 B9 137.12(11) . . . . ?
C6 C1 C2 C3 -0.06(18) . . . . ?
N1 C1 C2 C3 -173.41(12) . . . . ?
C1 C2 C3 C4 -0.16(18) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C2 C1 C6 C5 0.09(18) . . . . ?
N1 C1 C6 C5 174.59(11) . . . . ?
C2 C1 C6 C7 -174.55(11) . . . . ?
N1 C1 C6 C7 -0.04(13) . . . . ?
C4 C5 C6 C1 0.11(19) . . . . ?
C4 C5 C6 C7 172.92(13) . . . . ?
C1 C6 C7 C8 175.34(13) . . . . ?
C5 C6 C7 C8 1.9(2) . . . . ?
C1 C6 C7 C12 1.18(13) . . . . ?
C5 C6 C7 C12 -172.30(14) . . . . ?
C12 C7 C8 C9 -0.45(16) . . . . ?
C6 C7 C8 C9 -174.03(13) . . . . ?
C7 C8 C9 C10 0.58(17) . . . . ?
C8 C9 C10 C11 -0.89(19) . . . . ?
C9 C10 C11 C12 1.05(19) . . . . ?
C10 C11 C12 N1 176.46(12) . . . . ?
C10 C11 C12 C7 -0.94(18) . . . . ?
C8 C7 C12 C11 0.63(16) . . . . ?
C6 C7 C12 C11 176.00(11) . . . . ?
C8 C7 C12 N1 -177.25(9) . . . . ?
C6 C7 C12 N1 -1.88(12) . . . . ?
C18 C13 C14 C15 -0.85(18) . . . . ?
N1 C13 C14 C15 -179.03(10) . . . . ?
C13 C14 C15 C16 0.78(19) . . . . ?
C14 C15 C16 C17 -0.38(19) . . . . ?
C14 C15 C16 C19 -179.01(11) . . . . ?
C15 C16 C17 C18 0.07(19) . . . . ?
C19 C16 C17 C18 178.54(11) . . . . ?
C16 C17 C18 C13 -0.14(19) . . . . ?
C14 C13 C18 C17 0.53(18) . . . . ?
N1 C13 C18 C17 178.72(11) . . . . ?
C15 C16 C19 O1 25.42(18) . . . . ?
C17 C16 C19 O1 -153.10(13) . . . . ?
C15 C16 C19 C20 -148.04(12) . . . . ?
C17 C16 C19 C20 33.4(2) . . . . ?
O1 C19 C20 B9 -89.95(15) . . . . ?
C16 C19 C20 B9 83.84(16) . . . . ?
O1 C19 C20 B6 118.52(13) . . . . ?
C16 C19 C20 B6 -67.68(16) . . . . ?
O1 C19 C20 B10 -169.08(12) . . . . ?
C16 C19 C20 B10 4.7(2) . . . . ?
O1 C19 C20 C21 47.43(16) . . . . ?
C16 C19 C20 C21 -138.78(12) . . . . ?
O1 C19 C20 B5 -18.16(16) . . . . ?
C16 C19 C20 B5 155.64(11) . . . . ?
B8 B9 C20 C19 -157.29(11) . . . . ?
B5 B9 C20 C19 102.32(12) . . . . ?
B4 B9 C20 C19 141.01(11) . . . . ?
B10 B9 C20 C19 -116.59(12) . . . . ?
B8 B9 C20 B6 -3.94(16) . . . . ?
B5 B9 C20 B6 -104.33(11) . . . . ?
B4 B9 C20 B6 -65.64(13) . . . . ?
B10 B9 C20 B6 36.76(11) . . . . ?
B8 B9 C20 B10 -40.70(11) . . . . ?
B5 B9 C20 B10 -141.09(9) . . . . ?
B4 B9 C20 B10 -102.40(10) . . . . ?
B8 B9 C20 C21 62.88(13) . . . . ?
B5 B9 C20 C21 -37.51(8) . . . . ?
B4 B9 C20 C21 1.19(12) . . . . ?
B10 B9 C20 C21 103.58(10) . . . . ?
B8 B9 C20 B5 100.39(11) . . . . ?
B4 B9 C20 B5 38.70(9) . . . . ?
B10 B9 C20 B5 141.09(9) . . . . ?
B10 B6 C20 C19 114.41(13) . . . . ?
B7 B6 C20 C19 157.26(11) . . . . ?
C21 B6 C20 C19 -105.74(12) . . . . ?
B2 B6 C20 C19 -141.01(11) . . . . ?
B10 B6 C20 B9 -38.89(12) . . . . ?
B7 B6 C20 B9 3.95(15) . . . . ?
C21 B6 C20 B9 100.95(12) . . . . ?
B2 B6 C20 B9 65.69(14) . . . . ?
B7 B6 C20 B10 42.84(11) . . . . ?
C21 B6 C20 B10 139.84(11) . . . . ?
B2 B6 C20 B10 104.58(12) . . . . ?
B10 B6 C20 C21 -139.84(11) . . . . ?
B7 B6 C20 C21 -97.00(11) . . . . ?
B2 B6 C20 C21 -35.26(9) . . . . ?
B10 B6 C20 B5 -108.71(11) . . . . ?
B7 B6 C20 B5 -65.87(13) . . . . ?
C21 B6 C20 B5 31.13(10) . . . . ?
B2 B6 C20 B5 -4.13(14) . . . . ?
B6 B10 C20 C19 -108.32(14) . . . . ?
B7 B10 C20 C19 -148.38(12) . . . . ?
B9 B10 C20 C19 110.99(13) . . . . ?
B8 B10 C20 C19 148.90(12) . . . . ?
B6 B10 C20 B9 140.69(11) . . . . ?
B7 B10 C20 B9 100.63(12) . . . . ?
B8 B10 C20 B9 37.91(9) . . . . ?
B7 B10 C20 B6 -40.06(10) . . . . ?
B9 B10 C20 B6 -140.69(11) . . . . ?
B8 B10 C20 B6 -102.79(11) . . . . ?
B6 B10 C20 C21 37.15(10) . . . . ?
B7 B10 C20 C21 -2.91(14) . . . . ?
B9 B10 C20 C21 -103.54(11) . . . . ?
B8 B10 C20 C21 -65.63(12) . . . . ?
B6 B10 C20 B5 101.72(12) . . . . ?
B7 B10 C20 B5 61.65(14) . . . . ?
B9 B10 C20 B5 -38.98(10) . . . . ?
B8 B10 C20 B5 -1.07(13) . . . . ?
C21 B5 C20 C19 108.18(11) . . . . ?
B4 B5 C20 C19 -153.52(10) . . . . ?
B1 B5 C20 C19 145.07(10) . . . . ?
B9 B5 C20 C19 -113.64(11) . . . . ?
C21 B5 C20 B9 -138.17(9) . . . . ?
B4 B5 C20 B9 -39.88(9) . . . . ?
B1 B5 C20 B9 -101.29(10) . . . . ?
C21 B5 C20 B6 -32.02(10) . . . . ?
B4 B5 C20 B6 66.27(13) . . . . ?
B1 B5 C20 B6 4.86(13) . . . . ?
B9 B5 C20 B6 106.15(11) . . . . ?
C21 B5 C20 B10 -98.53(11) . . . . ?
B4 B5 C20 B10 -0.23(14) . . . . ?
B1 B5 C20 B10 -61.64(13) . . . . ?
B9 B5 C20 B10 39.64(10) . . . . ?
B4 B5 C20 C21 98.30(10) . . . . ?
B1 B5 C20 C21 36.88(9) . . . . ?
B9 B5 C20 C21 138.17(9) . . . . ?
B4 B1 C21 C23 -148.25(10) . . . . ?
B2 B1 C21 C23 109.32(12) . . . . ?
B3 B1 C21 C23 148.08(10) . . . . ?
B5 B1 C21 C23 -109.31(12) . . . . ?
B4 B1 C21 B5 -38.94(9) . . . . ?
B2 B1 C21 B5 -141.38(10) . . . . ?
B3 B1 C21 B5 -102.62(11) . . . . ?
B4 B1 C21 B2 102.44(11) . . . . ?
B3 B1 C21 B2 38.76(10) . . . . ?
B5 B1 C21 B2 141.38(10) . . . . ?
B4 B1 C21 C20 0.50(12) . . . . ?
B2 B1 C21 C20 -101.94(10) . . . . ?
B3 B1 C21 C20 -63.17(11) . . . . ?
B5 B1 C21 C20 39.44(9) . . . . ?
B4 B1 C21 B6 64.59(12) . . . . ?
B2 B1 C21 B6 -37.85(10) . . . . ?
B3 B1 C21 B6 0.91(13) . . . . ?
B5 B1 C21 B6 103.53(11) . . . . ?
C20 B5 C21 C23 -110.08(12) . . . . ?
B4 B5 C21 C23 150.66(11) . . . . ?
B1 B5 C21 C23 112.75(12) . . . . ?
B9 B5 C21 C23 -145.57(11) . . . . ?
C20 B5 C21 B1 137.17(9) . . . . ?
B4 B5 C21 B1 37.91(10) . . . . ?
B9 B5 C21 B1 101.69(10) . . . . ?
C20 B5 C21 B2 99.54(10) . . . . ?
B4 B5 C21 B2 0.28(15) . . . . ?
B1 B5 C21 B2 -37.63(10) . . . . ?
B9 B5 C21 B2 64.06(13) . . . . ?
B4 B5 C21 C20 -99.26(11) . . . . ?
B1 B5 C21 C20 -137.17(9) . . . . ?
B9 B5 C21 C20 -35.48(8) . . . . ?
C20 B5 C21 B6 30.92(9) . . . . ?
B4 B5 C21 B6 -68.34(13) . . . . ?
B1 B5 C21 B6 -106.25(11) . . . . ?
B9 B5 C21 B6 -4.56(12) . . . . ?
B7 B2 C21 C23 144.10(12) . . . . ?
B3 B2 C21 C23 -152.60(11) . . . . ?
B1 B2 C21 C23 -112.36(13) . . . . ?
B6 B2 C21 C23 107.05(13) . . . . ?
B7 B2 C21 B1 -103.54(12) . . . . ?
B3 B2 C21 B1 -40.24(10) . . . . ?
B6 B2 C21 B1 -140.59(11) . . . . ?
B7 B2 C21 B5 -65.61(14) . . . . ?
B3 B2 C21 B5 -2.32(14) . . . . ?
B1 B2 C21 B5 37.92(11) . . . . ?
B6 B2 C21 B5 -102.67(12) . . . . ?
B7 B2 C21 C20 0.45(14) . . . . ?
B3 B2 C21 C20 63.75(12) . . . . ?
B1 B2 C21 C20 103.99(11) . . . . ?
B6 B2 C21 C20 -36.61(10) . . . . ?
B7 B2 C21 B6 37.06(10) . . . . ?
B3 B2 C21 B6 100.35(11) . . . . ?
B1 B2 C21 B6 140.59(11) . . . . ?
C19 C20 C21 C23 6.64(15) . . . . ?
B9 C20 C21 C23 148.12(11) . . . . ?
B6 C20 C21 C23 -105.26(12) . . . . ?
B10 C20 C21 C23 -141.75(11) . . . . ?
B5 C20 C21 C23 108.62(11) . . . . ?
C19 C20 C21 B1 -142.60(11) . . . . ?
B9 C20 C21 B1 -1.12(12) . . . . ?
B6 C20 C21 B1 105.51(10) . . . . ?
B10 C20 C21 B1 69.01(12) . . . . ?
B5 C20 C21 B1 -40.61(8) . . . . ?
C19 C20 C21 B5 -101.98(11) . . . . ?
B9 C20 C21 B5 39.50(9) . . . . ?
B6 C20 C21 B5 146.12(10) . . . . ?
B10 C20 C21 B5 109.63(11) . . . . ?
C19 C20 C21 B2 150.03(11) . . . . ?
B9 C20 C21 B2 -68.49(12) . . . . ?
B6 C20 C21 B2 38.13(10) . . . . ?
B10 C20 C21 B2 1.64(14) . . . . ?
B5 C20 C21 B2 -107.99(11) . . . . ?
C19 C20 C21 B6 111.90(12) . . . . ?
B9 C20 C21 B6 -106.62(11) . . . . ?
B10 C20 C21 B6 -36.49(11) . . . . ?
B5 C20 C21 B6 -146.12(10) . . . . ?
C20 B6 C21 C23 110.28(11) . . . . ?
B10 B6 C21 C23 146.53(10) . . . . ?
B7 B6 C21 C23 -147.66(11) . . . . ?
B2 B6 C21 C23 -110.72(12) . . . . ?
C20 B6 C21 B1 -101.04(11) . . . . ?
B10 B6 C21 B1 -64.79(13) . . . . ?
B7 B6 C21 B1 1.02(14) . . . . ?
B2 B6 C21 B1 37.96(11) . . . . ?
C20 B6 C21 B5 -31.60(9) . . . . ?
B10 B6 C21 B5 4.66(13) . . . . ?
B7 B6 C21 B5 70.46(12) . . . . ?
B2 B6 C21 B5 107.40(11) . . . . ?
C20 B6 C21 B2 -139.00(11) . . . . ?
B10 B6 C21 B2 -102.74(12) . . . . ?
B7 B6 C21 B2 -36.94(10) . . . . ?
B10 B6 C21 C20 36.25(9) . . . . ?
B7 B6 C21 C20 102.06(11) . . . . ?
B2 B6 C21 C20 139.00(11) . . . . ?
C27 C22 C23 C24 -1.97(19) . . . . ?
C27 C22 C23 C21 171.01(11) . . . . ?
B1 C21 C23 C22 45.76(16) . . . . ?
B5 C21 C23 C22 -29.13(17) . . . . ?
B2 C21 C23 C22 119.87(13) . . . . ?
C20 C21 C23 C22 -100.23(14) . . . . ?
B6 C21 C23 C22 -168.15(11) . . . . ?
B1 C21 C23 C24 -141.06(12) . . . . ?
B5 C21 C23 C24 144.05(12) . . . . ?
B2 C21 C23 C24 -66.95(16) . . . . ?
C20 C21 C23 C24 72.95(15) . . . . ?
B6 C21 C23 C24 5.03(16) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C21 C23 C24 C25 -171.47(12) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 C27 -1.9(2) . . . . ?
C24 C25 C26 C31 179.07(13) . . . . ?
C25 C26 C27 C28 -178.86(13) . . . . ?
C31 C26 C27 C28 0.1(2) . . . . ?
C25 C26 C27 C22 1.7(2) . . . . ?
C31 C26 C27 C22 -179.34(13) . . . . ?
C23 C22 C27 C26 0.27(19) . . . . ?
C23 C22 C27 C28 -179.19(12) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
C22 C27 C28 C29 178.84(12) . . . . ?
C27 C28 C29 C30 -1.11(19) . . . . ?
C28 C29 C30 C31 4.0(2) . . . . ?
C29 C30 C31 C26 -4.5(2) . . . . ?
C27 C26 C31 C30 2.3(2) . . . . ?
C25 C26 C31 C30 -178.70(13) . . . . ?
C6 C1 N1 C12 -1.15(13) . . . . ?
C2 C1 N1 C12 172.82(12) . . . . ?
C6 C1 N1 C13 -172.09(10) . . . . ?
C2 C1 N1 C13 1.89(19) . . . . ?
C11 C12 N1 C1 -175.70(12) . . . . ?
C7 C12 N1 C1 1.95(13) . . . . ?
C11 C12 N1 C13 -4.59(18) . . . . ?
C7 C12 N1 C13 173.05(10) . . . . ?
C14 C13 N1 C1 116.53(13) . . . . ?
C18 C13 N1 C1 -61.66(16) . . . . ?
C14 C13 N1 C12 -53.18(16) . . . . ?
C18 C13 N1 C12 128.64(12) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_R-Crystal
_database_code_depnum_ccdc_archive 'CCDC 2052181'
loop_
_audit_author_name
_audit_author_address
'deshuang Tu'
;The Hong Kong University of Science and Technology
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 B10 N O'
_chemical_formula_sum            'C31 H29 B10 N O'
_chemical_formula_weight         539.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2720(8)
_cell_length_b                   28.4854(18)
_cell_length_c                   8.7147(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.071(2)
_cell_angle_gamma                90
_cell_volume                     2912.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.108
_cell_measurement_theta_min      2.249
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             6670
_reflns_special_details          
;
 _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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.031
_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)+(0.0647P)²+0.8165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.603(3)
 0.397(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30)
3.b Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.94271(15) 0.40996(7) 0.2213(2) 0.0567(5) Uani 1 1 d . . . . .
N1 N 0.49476(14) 0.51511(6) 0.2621(2) 0.0376(4) Uani 1 1 d . . . . .
C1 C 0.3771(2) 0.28795(10) 0.0985(4) 0.0740(10) Uani 1 1 d . . . . .
H1 H 0.3086 0.2774 0.0292 0.089 Uiso 1 1 calc R U . . .
C2 C 0.4758(2) 0.27582(10) 0.0715(4) 0.0698(9) Uani 1 1 d . . . . .
H2 H 0.4748 0.2571 -0.0164 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5813(2) 0.29133(8) 0.1755(3) 0.0506(6) Uani 1 1 d . . . . .
C4 C 0.58108(18) 0.31965(8) 0.3084(3) 0.0447(6) Uani 1 1 d . . . . .
C5 C 0.47648(19) 0.33215(9) 0.3332(4) 0.0578(7) Uani 1 1 d . . . . .
H5 H 0.4756 0.3511 0.4196 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3758(2) 0.31634(10) 0.2300(4) 0.0707(9) Uani 1 1 d . . . . .
H6 H 0.3069 0.3244 0.2470 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6867(2) 0.27905(9) 0.1541(4) 0.0603(7) Uani 1 1 d . . . . .
H7 H 0.6880 0.2605 0.0669 0.072 Uiso 1 1 calc R U . . .
C8 C 0.7870(2) 0.29360(8) 0.2576(3) 0.0485(6) Uani 1 1 d . . . . .
H8 H 0.8555 0.2849 0.2403 0.058 Uiso 1 1 calc R U . . .
C9 C 0.78782(17) 0.32176(7) 0.3908(3) 0.0372(5) Uani 1 1 d . . . . .
C10 C 0.68651(17) 0.33434(8) 0.4156(3) 0.0418(5) Uani 1 1 d . . . . .
H10 H 0.6869 0.3527 0.5039 0.050 Uiso 1 1 calc R U . . .
C11 C 0.89937(16) 0.33477(7) 0.5105(3) 0.0349(5) Uani 1 1 d . . . . .
C12 C 0.96432(16) 0.38551(7) 0.4865(2) 0.0349(5) Uani 1 1 d . . . . .
C13 C 0.90508(18) 0.41358(8) 0.3345(3) 0.0387(5) Uani 1 1 d . . . . .
C14 C 0.80019(18) 0.44107(8) 0.3245(2) 0.0370(5) Uani 1 1 d . . . . .
C15 C 0.79204(18) 0.47516(7) 0.4353(3) 0.0371(5) Uani 1 1 d . . . . .
H15 H 0.8546 0.4815 0.5232 0.045 Uiso 1 1 calc R U . . .
C16 C 0.69209(18) 0.49941(8) 0.4153(3) 0.0375(5) Uani 1 1 d . . . . .
H16 H 0.6873 0.5221 0.4897 0.045 Uiso 1 1 calc R U . . .
C17 C 0.59772(18) 0.49004(7) 0.2839(3) 0.0363(5) Uani 1 1 d . . . . .
C18 C 0.60570(19) 0.45602(8) 0.1738(3) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.5429 0.4494 0.0864 0.049 Uiso 1 1 calc R U . . .
C19 C 0.70616(19) 0.43199(8) 0.1936(3) 0.0412(5) Uani 1 1 d . . . . .
H19 H 0.7111 0.4095 0.1186 0.049 Uiso 1 1 calc R U . . .
C20 C 0.38482(18) 0.49581(8) 0.2184(2) 0.0369(5) Uani 1 1 d . . . . .
C21 C 0.3525(2) 0.44876(8) 0.2096(3) 0.0446(5) Uani 1 1 d . . . . .
H21 H 0.4062 0.4248 0.2317 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2370(2) 0.43936(9) 0.1666(3) 0.0497(6) Uani 1 1 d . . . . .
H22 H 0.2126 0.4083 0.1603 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1561(2) 0.47524(9) 0.1323(3) 0.0487(6) Uani 1 1 d . . . . .
H23 H 0.0789 0.4677 0.1035 0.058 Uiso 1 1 calc R U . . .
C24 C 0.18884(18) 0.52151(8) 0.1406(3) 0.0413(5) Uani 1 1 d . . . . .
H24 H 0.1346 0.5453 0.1162 0.050 Uiso 1 1 calc R U . . .
C25 C 0.30479(17) 0.53214(8) 0.1864(2) 0.0356(5) Uani 1 1 d . . . . .
C26 C 0.36776(17) 0.57570(7) 0.2100(2) 0.0349(5) Uani 1 1 d . . . . .
C27 C 0.33564(19) 0.62280(8) 0.1883(3) 0.0408(5) Uani 1 1 d . . . . .
H27 H 0.2590 0.6311 0.1573 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4190(2) 0.65678(8) 0.2134(3) 0.0507(6) Uani 1 1 d . . . . .
H28 H 0.3984 0.6883 0.2007 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5341(2) 0.64437(9) 0.2575(3) 0.0542(7) Uani 1 1 d . . . . .
H29 H 0.5889 0.6678 0.2730 0.065 Uiso 1 1 calc R U . . .
C30 C 0.56818(19) 0.59804(8) 0.2787(3) 0.0456(6) Uani 1 1 d . . . . .
H30 H 0.6449 0.5899 0.3071 0.055 Uiso 1 1 calc R U . . .
C31 C 0.48399(18) 0.56401(8) 0.2560(3) 0.0367(5) Uani 1 1 d . . . . .
B1 B 1.1089(2) 0.37943(10) 0.5499(3) 0.0445(6) Uani 1 1 d . . . . .
H1A H 1.1676 0.3981 0.4969 0.053 Uiso 1 1 calc R U . . .
B2 B 1.0217(2) 0.33315(10) 0.4475(3) 0.0426(6) Uani 1 1 d . . . . .
H2A H 1.0230 0.3219 0.3273 0.051 Uiso 1 1 calc R U . . .
B3 B 0.9991(2) 0.29292(10) 0.5910(3) 0.0438(6) Uani 1 1 d . . . . .
H3 H 0.9863 0.2552 0.5644 0.053 Uiso 1 1 calc R U . . .
B4 B 0.92562(19) 0.32306(9) 0.7096(3) 0.0378(5) Uani 1 1 d . . . . .
H4 H 0.8654 0.3048 0.7609 0.045 Uiso 1 1 calc R U . . .
B5 B 0.90113(19) 0.38108(8) 0.6378(3) 0.0330(5) Uani 1 1 d . . . . .
H5A H 0.8243 0.4007 0.6397 0.040 Uiso 1 1 calc R U . . .
B6 B 1.03497(19) 0.40934(10) 0.6680(3) 0.0391(6) Uani 1 1 d . . . . .
H6A H 1.0460 0.4472 0.6915 0.047 Uiso 1 1 calc R U . . .
B7 B 1.1426(2) 0.36782(11) 0.7586(4) 0.0471(7) Uani 1 1 d . . . . .
H7A H 1.2244 0.3786 0.8429 0.057 Uiso 1 1 calc R U . . .
B8 B 1.1335(2) 0.32076(11) 0.6215(4) 0.0481(7) Uani 1 1 d . . . . .
H8A H 1.2093 0.3010 0.6162 0.058 Uiso 1 1 calc R U . . .
B9 B 1.0751(2) 0.31431(11) 0.7846(3) 0.0474(7) Uani 1 1 d . . . . .
H9 H 1.1130 0.2904 0.8853 0.057 Uiso 1 1 calc R U . . .
B10 B 1.0129(2) 0.36932(10) 0.8129(3) 0.0403(6) Uani 1 1 d . . . . .
H10A H 1.0101 0.3812 0.9318 0.048 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
O1 C13 1.210(3) . ?
N1 C17 1.415(3) . ?
N1 C20 1.402(3) . ?
N1 C31 1.399(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.346(4) . ?
C1 C6 1.406(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(3) . ?
C3 C4 1.412(4) . ?
C3 C7 1.404(4) . ?
C4 C5 1.408(3) . ?
C4 C10 1.418(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.359(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(3) . ?
C9 C10 1.370(3) . ?
C9 C11 1.504(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.693(3) . ?
C11 B2 1.744(3) . ?
C11 B3 1.705(3) . ?
C11 B4 1.702(3) . ?
C11 B5 1.720(3) . ?
C12 C13 1.535(3) . ?
C12 B1 1.705(3) . ?
C12 B2 1.725(3) . ?
C12 B5 1.719(3) . ?
C12 B6 1.705(3) . ?
C13 C14 1.487(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(3) . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(3) . ?
C25 C26 1.444(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.404(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(3) . ?
B1 H1A 1.1000 . ?
B1 B2 1.766(4) . ?
B1 B6 1.776(4) . ?
B1 B7 1.774(4) . ?
B1 B8 1.778(4) . ?
B2 H2A 1.1000 . ?
B2 B3 1.777(4) . ?
B2 B8 1.756(4) . ?
B3 H3 1.1000 . ?
B3 B4 1.780(4) . ?
B3 B8 1.779(4) . ?
B3 B9 1.779(4) . ?
B4 H4 1.1000 . ?
B4 B5 1.762(3) . ?
B4 B9 1.775(3) . ?
B4 B10 1.769(4) . ?
B5 H5A 1.1000 . ?
B5 B6 1.778(3) . ?
B5 B10 1.759(3) . ?
B6 H6A 1.1000 . ?
B6 B7 1.776(4) . ?
B6 B10 1.780(4) . ?
B7 H7A 1.1000 . ?
B7 B8 1.778(4) . ?
B7 B9 1.781(4) . ?
B7 B10 1.789(4) . ?
B8 H8A 1.1000 . ?
B8 B9 1.780(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.792(4) . ?
B10 H10A 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
C20 N1 C17 126.07(18) . . ?
C31 N1 C17 125.34(17) . . ?
C31 N1 C20 107.91(17) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.1(3) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 118.8(3) . . ?
C7 C3 C2 122.8(3) . . ?
C7 C3 C4 118.3(2) . . ?
C3 C4 C10 119.2(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 C10 121.4(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C3 C7 H7 119.1 . . ?
C8 C7 C3 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C11 119.79(19) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C11 120.6(2) . . ?
C4 C10 H10 119.6 . . ?
C9 C10 C4 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C9 C11 C12 119.37(17) . . ?
C9 C11 B2 117.88(18) . . ?
C9 C11 B3 120.69(18) . . ?
C9 C11 B4 121.34(17) . . ?
C9 C11 B5 118.23(16) . . ?
C12 C11 B2 60.24(13) . . ?
C12 C11 B3 109.91(15) . . ?
C12 C11 B4 109.76(16) . . ?
C12 C11 B5 60.50(12) . . ?
B3 C11 B2 62.01(14) . . ?
B3 C11 B5 113.55(17) . . ?
B4 C11 B2 113.14(16) . . ?
B4 C11 B3 62.97(14) . . ?
B4 C11 B5 61.97(14) . . ?
B5 C11 B2 111.99(16) . . ?
C11 C12 B1 110.86(17) . . ?
C11 C12 B2 61.35(13) . . ?
C11 C12 B5 60.52(13) . . ?
C11 C12 B6 110.80(16) . . ?
C13 C12 C11 115.49(16) . . ?
C13 C12 B1 121.10(17) . . ?
C13 C12 B2 113.42(18) . . ?
C13 C12 B5 119.60(17) . . ?
C13 C12 B6 125.15(18) . . ?
B1 C12 B2 61.97(14) . . ?
B1 C12 B5 113.88(17) . . ?
B1 C12 B6 62.77(14) . . ?
B5 C12 B2 112.94(17) . . ?
B6 C12 B2 113.64(17) . . ?
B6 C12 B5 62.56(13) . . ?
O1 C13 C12 117.5(2) . . ?
O1 C13 C14 121.9(2) . . ?
C14 C13 C12 120.48(18) . . ?
C15 C14 C13 124.28(19) . . ?
C19 C14 C13 116.50(19) . . ?
C19 C14 C15 119.2(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 N1 120.48(19) . . ?
C18 C17 N1 120.10(19) . . ?
C18 C17 C16 119.4(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 N1 128.9(2) . . ?
C21 C20 C25 122.0(2) . . ?
C25 C20 N1 109.13(18) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 C20 117.0(2) . . ?
C22 C21 H21 121.5 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C26 107.01(18) . . ?
C24 C25 C20 119.7(2) . . ?
C24 C25 C26 133.3(2) . . ?
C27 C26 C25 133.5(2) . . ?
C27 C26 C31 119.33(19) . . ?
C31 C26 C25 107.04(18) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.7(2) . . ?
C31 C30 H30 121.2 . . ?
N1 C31 C26 108.90(18) . . ?
C30 C31 N1 129.2(2) . . ?
C30 C31 C26 121.8(2) . . ?
C12 B1 H1A 124.2 . . ?
C12 B1 B2 59.59(13) . . ?
C12 B1 B6 58.63(13) . . ?
C12 B1 B7 104.98(17) . . ?
C12 B1 B8 105.23(18) . . ?
B2 B1 H1A 121.5 . . ?
B2 B1 B6 108.33(17) . . ?
B2 B1 B7 107.7(2) . . ?
B2 B1 B8 59.40(16) . . ?
B6 B1 H1A 121.4 . . ?
B6 B1 B8 108.1(2) . . ?
B7 B1 H1A 122.5 . . ?
B7 B1 B6 60.04(15) . . ?
B7 B1 B8 60.06(16) . . ?
B8 B1 H1A 122.4 . . ?
C11 B2 B1 105.71(18) . . ?
C11 B2 H2A 124.2 . . ?
C11 B2 B3 57.92(13) . . ?
C11 B2 B8 105.09(19) . . ?
C12 B2 C11 58.41(12) . . ?
C12 B2 B1 58.45(14) . . ?
C12 B2 H2A 124.1 . . ?
C12 B2 B3 105.18(18) . . ?
C12 B2 B8 105.33(19) . . ?
B1 B2 H2A 121.6 . . ?
B1 B2 B3 108.8(2) . . ?
B3 B2 H2A 122.0 . . ?
B8 B2 B1 60.66(16) . . ?
B8 B2 H2A 122.5 . . ?
B8 B2 B3 60.45(16) . . ?
C11 B3 B2 60.07(14) . . ?
C11 B3 H3 123.7 . . ?
C11 B3 B4 58.44(13) . . ?
C11 B3 B8 105.78(18) . . ?
C11 B3 B9 105.29(19) . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 107.94(18) . . ?
B2 B3 B8 59.19(15) . . ?
B2 B3 B9 107.44(19) . . ?
B4 B3 H3 121.8 . . ?
B8 B3 H3 122.4 . . ?
B8 B3 B4 107.70(19) . . ?
B8 B3 B9 60.04(15) . . ?
B9 B3 H3 122.5 . . ?
B9 B3 B4 59.85(15) . . ?
C11 B4 B3 58.59(13) . . ?
C11 B4 H4 123.9 . . ?
C11 B4 B5 59.50(13) . . ?
C11 B4 B9 105.58(17) . . ?
C11 B4 B10 106.13(17) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 108.00(18) . . ?
B5 B4 H4 121.5 . . ?
B5 B4 B9 108.22(18) . . ?
B5 B4 B10 59.76(14) . . ?
B9 B4 B3 60.06(15) . . ?
B9 B4 H4 122.0 . . ?
B10 B4 B3 108.70(17) . . ?
B10 B4 H4 121.6 . . ?
B10 B4 B9 60.74(15) . . ?
C11 B5 B4 58.53(14) . . ?
C11 B5 H5A 123.4 . . ?
C11 B5 B6 106.19(16) . . ?
C11 B5 B10 105.81(17) . . ?
C12 B5 C11 58.98(12) . . ?
C12 B5 B4 105.84(17) . . ?
C12 B5 H5A 123.8 . . ?
C12 B5 B6 58.33(13) . . ?
C12 B5 B10 105.47(16) . . ?
B4 B5 H5A 121.9 . . ?
B4 B5 B6 108.57(17) . . ?
B6 B5 H5A 121.8 . . ?
B10 B5 B4 60.32(14) . . ?
B10 B5 H5A 122.5 . . ?
B10 B5 B6 60.44(14) . . ?
C12 B6 B1 58.60(14) . . ?
C12 B6 B5 59.10(12) . . ?
C12 B6 H6A 124.4 . . ?
C12 B6 B7 104.86(19) . . ?
C12 B6 B10 105.13(17) . . ?
B1 B6 B5 107.68(18) . . ?
B1 B6 H6A 121.5 . . ?
B1 B6 B7 59.92(16) . . ?
B1 B6 B10 108.3(2) . . ?
B5 B6 H6A 122.0 . . ?
B5 B6 B10 59.24(13) . . ?
B7 B6 B5 107.35(18) . . ?
B7 B6 H6A 122.4 . . ?
B7 B6 B10 60.40(15) . . ?
B10 B6 H6A 122.2 . . ?
B1 B7 B6 60.04(15) . . ?
B1 B7 H7A 121.7 . . ?
B1 B7 B8 60.10(16) . . ?
B1 B7 B9 108.2(2) . . ?
B1 B7 B10 108.00(17) . . ?
B6 B7 H7A 121.6 . . ?
B6 B7 B8 108.16(19) . . ?
B6 B7 B9 108.31(17) . . ?
B6 B7 B10 59.92(14) . . ?
B8 B7 H7A 121.6 . . ?
B8 B7 B9 60.02(16) . . ?
B8 B7 B10 108.12(19) . . ?
B9 B7 H7A 121.5 . . ?
B9 B7 B10 60.26(15) . . ?
B10 B7 H7A 121.7 . . ?
B1 B8 B3 108.17(18) . . ?
B1 B8 H8A 121.8 . . ?
B1 B8 B9 108.1(2) . . ?
B2 B8 B1 59.94(15) . . ?
B2 B8 B3 60.36(15) . . ?
B2 B8 B7 107.90(19) . . ?
B2 B8 H8A 121.6 . . ?
B2 B8 B9 108.33(17) . . ?
B3 B8 H8A 121.6 . . ?
B3 B8 B9 59.99(15) . . ?
B7 B8 B1 59.83(16) . . ?
B7 B8 B3 107.99(19) . . ?
B7 B8 H8A 121.9 . . ?
B7 B8 B9 60.07(16) . . ?
B9 B8 H8A 121.6 . . ?
B3 B9 B7 107.8(2) . . ?
B3 B9 B8 59.97(15) . . ?
B3 B9 H9 121.8 . . ?
B3 B9 B10 107.71(18) . . ?
B4 B9 B3 60.09(14) . . ?
B4 B9 B7 107.56(19) . . ?
B4 B9 B8 107.85(18) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B10 59.45(14) . . ?
B7 B9 H9 121.8 . . ?
B7 B9 B10 60.10(15) . . ?
B8 B9 B7 59.91(16) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B10 107.9(2) . . ?
B10 B9 H9 121.9 . . ?
B4 B10 B6 108.16(18) . . ?
B4 B10 B7 107.49(19) . . ?
B4 B10 B9 59.81(15) . . ?
B4 B10 H10A 121.8 . . ?
B5 B10 B4 59.92(14) . . ?
B5 B10 B6 60.32(13) . . ?
B5 B10 B7 107.63(18) . . ?
B5 B10 B9 107.61(18) . . ?
B5 B10 H10A 121.8 . . ?
B6 B10 B7 59.68(15) . . ?
B6 B10 B9 107.62(19) . . ?
B6 B10 H10A 121.6 . . ?
B7 B10 B9 59.64(15) . . ?
B7 B10 H10A 122.2 . . ?
B9 B10 H10A 122.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C13 C14 C15 -129.8(2) . . . . ?
O1 C13 C14 C19 49.1(3) . . . . ?
N1 C17 C18 C19 179.2(2) . . . . ?
N1 C20 C21 C22 178.4(2) . . . . ?
N1 C20 C25 C24 -179.85(18) . . . . ?
N1 C20 C25 C26 0.5(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C7 178.9(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C10 178.4(2) . . . . ?
C2 C3 C7 C8 -178.6(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C10 C9 0.6(3) . . . . ?
C3 C7 C8 C9 0.0(4) . . . . ?
C4 C3 C7 C8 0.2(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C5 C4 C10 C9 179.6(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C7 C3 C4 C5 -179.5(2) . . . . ?
C7 C3 C4 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C11 175.7(2) . . . . ?
C8 C9 C10 C4 -0.4(3) . . . . ?
C8 C9 C11 C12 92.3(2) . . . . ?
C8 C9 C11 B2 22.6(3) . . . . ?
C8 C9 C11 B3 -49.8(3) . . . . ?
C8 C9 C11 B4 -124.9(2) . . . . ?
C8 C9 C11 B5 162.46(19) . . . . ?
C9 C11 C12 C13 -3.3(3) . . . . ?
C9 C11 C12 B1 -145.85(19) . . . . ?
C9 C11 C12 B2 -107.2(2) . . . . ?
C9 C11 C12 B5 107.8(2) . . . . ?
C9 C11 C12 B6 146.42(19) . . . . ?
C9 C11 B2 C12 109.7(2) . . . . ?
C9 C11 B2 B1 145.46(19) . . . . ?
C9 C11 B2 B3 -111.9(2) . . . . ?
C9 C11 B2 B8 -151.36(19) . . . . ?
C9 C11 B3 B2 107.5(2) . . . . ?
C9 C11 B3 B4 -112.1(2) . . . . ?
C9 C11 B3 B8 146.5(2) . . . . ?
C9 C11 B3 B9 -150.92(19) . . . . ?
C9 C11 B4 B3 111.1(2) . . . . ?
C9 C11 B4 B5 -107.6(2) . . . . ?
C9 C11 B4 B9 150.09(19) . . . . ?
C9 C11 B4 B10 -146.50(19) . . . . ?
C9 C11 B5 C12 -109.6(2) . . . . ?
C9 C11 B5 B4 112.5(2) . . . . ?
C9 C11 B5 B6 -145.30(18) . . . . ?
C9 C11 B5 B10 151.56(18) . . . . ?
C10 C4 C5 C6 -178.2(2) . . . . ?
C10 C9 C11 C12 -92.2(2) . . . . ?
C10 C9 C11 B2 -161.9(2) . . . . ?
C10 C9 C11 B3 125.8(2) . . . . ?
C10 C9 C11 B4 50.7(3) . . . . ?
C10 C9 C11 B5 -22.0(3) . . . . ?
C11 C9 C10 C4 -175.99(19) . . . . ?
C11 C12 C13 O1 -99.7(2) . . . . ?
C11 C12 C13 C14 75.7(2) . . . . ?
C11 C12 B1 B2 38.34(17) . . . . ?
C11 C12 B1 B6 -103.37(18) . . . . ?
C11 C12 B1 B7 -63.6(2) . . . . ?
C11 C12 B1 B8 -1.2(2) . . . . ?
C11 C12 B2 B1 -138.66(18) . . . . ?
C11 C12 B2 B3 -35.62(15) . . . . ?
C11 C12 B2 B8 -98.53(19) . . . . ?
C11 C12 B5 B4 36.51(14) . . . . ?
C11 C12 B5 B6 138.85(17) . . . . ?
C11 C12 B5 B10 99.40(17) . . . . ?
C11 C12 B6 B1 103.48(18) . . . . ?
C11 C12 B6 B5 -37.79(16) . . . . ?
C11 C12 B6 B7 63.79(19) . . . . ?
C11 C12 B6 B10 1.0(2) . . . . ?
C11 B2 B3 B4 -34.80(16) . . . . ?
C11 B2 B3 B8 -135.1(2) . . . . ?
C11 B2 B3 B9 -97.94(19) . . . . ?
C11 B2 B8 B1 -99.80(19) . . . . ?
C11 B2 B8 B3 38.26(17) . . . . ?
C11 B2 B8 B7 -62.7(2) . . . . ?
C11 B2 B8 B9 0.9(3) . . . . ?
C11 B3 B4 B5 -34.55(15) . . . . ?
C11 B3 B4 B9 -135.63(19) . . . . ?
C11 B3 B4 B10 -97.87(18) . . . . ?
C11 B3 B8 B1 -2.0(3) . . . . ?
C11 B3 B8 B2 -39.46(18) . . . . ?
C11 B3 B8 B7 61.3(2) . . . . ?
C11 B3 B8 B9 98.8(2) . . . . ?
C11 B3 B9 B4 38.15(16) . . . . ?
C11 B3 B9 B7 -62.3(2) . . . . ?
C11 B3 B9 B8 -99.65(19) . . . . ?
C11 B3 B9 B10 1.2(2) . . . . ?
C11 B4 B5 C12 -36.71(14) . . . . ?
C11 B4 B5 B6 -98.00(17) . . . . ?
C11 B4 B5 B10 -135.77(17) . . . . ?
C11 B4 B9 B3 -38.28(17) . . . . ?
C11 B4 B9 B7 62.6(2) . . . . ?
C11 B4 B9 B8 -0.6(2) . . . . ?
C11 B4 B9 B10 100.04(19) . . . . ?
C11 B4 B10 B5 38.73(15) . . . . ?
C11 B4 B10 B6 1.1(2) . . . . ?
C11 B4 B10 B7 -61.9(2) . . . . ?
C11 B4 B10 B9 -99.12(18) . . . . ?
C11 B5 B6 C12 35.96(15) . . . . ?
C11 B5 B6 B1 1.9(2) . . . . ?
C11 B5 B6 B7 -61.3(2) . . . . ?
C11 B5 B6 B10 -99.29(18) . . . . ?
C11 B5 B10 B4 -38.20(15) . . . . ?
C11 B5 B10 B6 99.93(17) . . . . ?
C11 B5 B10 B7 62.2(2) . . . . ?
C11 B5 B10 B9 -0.7(2) . . . . ?
C12 C11 B2 B1 35.79(16) . . . . ?
C12 C11 B2 B3 138.44(19) . . . . ?
C12 C11 B2 B8 98.96(19) . . . . ?
C12 C11 B3 B2 -37.77(17) . . . . ?
C12 C11 B3 B4 102.65(18) . . . . ?
C12 C11 B3 B8 1.3(2) . . . . ?
C12 C11 B3 B9 63.8(2) . . . . ?
C12 C11 B4 B3 -102.89(17) . . . . ?
C12 C11 B4 B5 38.36(15) . . . . ?
C12 C11 B4 B9 -63.9(2) . . . . ?
C12 C11 B4 B10 -0.5(2) . . . . ?
C12 C11 B5 B4 -137.85(16) . . . . ?
C12 C11 B5 B6 -35.67(15) . . . . ?
C12 C11 B5 B10 -98.82(16) . . . . ?
C12 C13 C14 C15 55.0(3) . . . . ?
C12 C13 C14 C19 -126.1(2) . . . . ?
C12 B1 B2 C11 -35.77(15) . . . . ?
C12 B1 B2 B3 -96.63(18) . . . . ?
C12 B1 B2 B8 -134.52(19) . . . . ?
C12 B1 B6 B5 34.30(16) . . . . ?
C12 B1 B6 B7 134.50(19) . . . . ?
C12 B1 B6 B10 96.92(18) . . . . ?
C12 B1 B7 B6 -39.08(16) . . . . ?
C12 B1 B7 B8 99.20(19) . . . . ?
C12 B1 B7 B9 62.0(2) . . . . ?
C12 B1 B7 B10 -1.8(3) . . . . ?
C12 B1 B8 B2 39.59(17) . . . . ?
C12 B1 B8 B3 1.9(3) . . . . ?
C12 B1 B8 B7 -98.76(18) . . . . ?
C12 B1 B8 B9 -61.6(2) . . . . ?
C12 B2 B3 C11 35.84(15) . . . . ?
C12 B2 B3 B4 1.0(2) . . . . ?
C12 B2 B3 B8 -99.27(19) . . . . ?
C12 B2 B3 B9 -62.1(2) . . . . ?
C12 B2 B8 B1 -39.05(16) . . . . ?
C12 B2 B8 B3 99.01(19) . . . . ?
C12 B2 B8 B7 -1.9(2) . . . . ?
C12 B2 B8 B9 61.6(2) . . . . ?
C12 B5 B6 B1 -34.10(17) . . . . ?
C12 B5 B6 B7 -97.25(19) . . . . ?
C12 B5 B6 B10 -135.25(19) . . . . ?
C12 B5 B10 B4 -99.68(18) . . . . ?
C12 B5 B10 B6 38.44(16) . . . . ?
C12 B5 B10 B7 0.7(2) . . . . ?
C12 B5 B10 B9 -62.2(2) . . . . ?
C12 B6 B7 B1 39.04(16) . . . . ?
C12 B6 B7 B8 1.6(2) . . . . ?
C12 B6 B7 B9 -61.9(2) . . . . ?
C12 B6 B7 B10 -99.20(18) . . . . ?
C12 B6 B10 B4 -1.3(2) . . . . ?
C12 B6 B10 B5 -38.74(15) . . . . ?
C12 B6 B10 B7 98.74(19) . . . . ?
C12 B6 B10 B9 61.9(2) . . . . ?
C13 C12 B1 B2 -101.8(2) . . . . ?
C13 C12 B1 B6 116.5(2) . . . . ?
C13 C12 B1 B7 156.2(2) . . . . ?
C13 C12 B1 B8 -141.3(2) . . . . ?
C13 C12 B2 C11 -107.32(18) . . . . ?
C13 C12 B2 B1 114.02(19) . . . . ?
C13 C12 B2 B3 -142.94(18) . . . . ?
C13 C12 B2 B8 154.15(18) . . . . ?
C13 C12 B5 C11 104.32(19) . . . . ?
C13 C12 B5 B4 140.83(18) . . . . ?
C13 C12 B5 B6 -116.8(2) . . . . ?
C13 C12 B5 B10 -156.27(18) . . . . ?
C13 C12 B6 B1 -110.4(2) . . . . ?
C13 C12 B6 B5 108.4(2) . . . . ?
C13 C12 B6 B7 -150.06(19) . . . . ?
C13 C12 B6 B10 147.17(19) . . . . ?
C13 C14 C15 C16 179.0(2) . . . . ?
C13 C14 C19 C18 -179.5(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C16 C17 N1 -179.58(19) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 N1 C20 C21 10.2(4) . . . . ?
C17 N1 C20 C25 -171.53(19) . . . . ?
C17 N1 C31 C26 171.51(19) . . . . ?
C17 N1 C31 C30 -4.3(4) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C20 N1 C17 C16 -135.9(2) . . . . ?
C20 N1 C17 C18 44.4(3) . . . . ?
C20 N1 C31 C26 0.5(2) . . . . ?
C20 N1 C31 C30 -175.3(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C20 C25 C26 C27 176.0(2) . . . . ?
C20 C25 C26 C31 -0.2(2) . . . . ?
C21 C20 C25 C24 -1.5(3) . . . . ?
C21 C20 C25 C26 178.8(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C20 1.7(3) . . . . ?
C23 C24 C25 C26 -178.7(2) . . . . ?
C24 C25 C26 C27 -3.6(4) . . . . ?
C24 C25 C26 C31 -179.8(2) . . . . ?
C25 C20 C21 C22 0.4(3) . . . . ?
C25 C26 C27 C28 -176.1(2) . . . . ?
C25 C26 C31 N1 -0.2(2) . . . . ?
C25 C26 C31 C30 176.0(2) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C26 C31 N1 -177.01(19) . . . . ?
C27 C26 C31 C30 -0.8(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 N1 176.6(2) . . . . ?
C29 C30 C31 C26 1.3(4) . . . . ?
C31 N1 C17 C16 54.7(3) . . . . ?
C31 N1 C17 C18 -125.0(2) . . . . ?
C31 N1 C20 C21 -178.8(2) . . . . ?
C31 N1 C20 C25 -0.6(2) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
B1 C12 C13 O1 38.7(3) . . . . ?
B1 C12 C13 C14 -145.9(2) . . . . ?
B1 C12 B2 C11 138.66(18) . . . . ?
B1 C12 B2 B3 103.0(2) . . . . ?
B1 C12 B2 B8 40.13(17) . . . . ?
B1 C12 B5 C11 -101.37(19) . . . . ?
B1 C12 B5 B4 -64.9(2) . . . . ?
B1 C12 B5 B6 37.48(18) . . . . ?
B1 C12 B5 B10 -2.0(2) . . . . ?
B1 C12 B6 B5 -141.26(19) . . . . ?
B1 C12 B6 B7 -39.68(17) . . . . ?
B1 C12 B6 B10 -102.5(2) . . . . ?
B1 B2 B3 C11 97.13(19) . . . . ?
B1 B2 B3 B4 62.3(2) . . . . ?
B1 B2 B3 B8 -37.98(18) . . . . ?
B1 B2 B3 B9 -0.8(2) . . . . ?
B1 B2 B8 B3 138.1(2) . . . . ?
B1 B2 B8 B7 37.14(18) . . . . ?
B1 B2 B8 B9 100.7(2) . . . . ?
B1 B6 B7 B8 -37.39(18) . . . . ?
B1 B6 B7 B9 -100.9(2) . . . . ?
B1 B6 B7 B10 -138.24(19) . . . . ?
B1 B6 B10 B4 -62.7(2) . . . . ?
B1 B6 B10 B5 -100.12(18) . . . . ?
B1 B6 B10 B7 37.37(17) . . . . ?
B1 B6 B10 B9 0.5(2) . . . . ?
B1 B7 B8 B2 -37.19(17) . . . . ?
B1 B7 B8 B3 -101.0(2) . . . . ?
B1 B7 B8 B9 -138.45(18) . . . . ?
B1 B7 B9 B3 -0.2(2) . . . . ?
B1 B7 B9 B4 -63.6(2) . . . . ?
B1 B7 B9 B8 37.26(17) . . . . ?
B1 B7 B9 B10 -100.74(19) . . . . ?
B1 B7 B10 B4 63.9(2) . . . . ?
B1 B7 B10 B5 0.7(3) . . . . ?
B1 B7 B10 B6 -37.35(18) . . . . ?
B1 B7 B10 B9 101.2(2) . . . . ?
B1 B8 B9 B3 100.98(19) . . . . ?
B1 B8 B9 B4 63.3(2) . . . . ?
B1 B8 B9 B7 -37.09(17) . . . . ?
B1 B8 B9 B10 0.5(2) . . . . ?
B2 C11 C12 C13 104.0(2) . . . . ?
B2 C11 C12 B1 -38.61(17) . . . . ?
B2 C11 C12 B5 -145.00(17) . . . . ?
B2 C11 C12 B6 -106.34(19) . . . . ?
B2 C11 B3 B4 140.42(18) . . . . ?
B2 C11 B3 B8 39.04(18) . . . . ?
B2 C11 B3 B9 101.60(19) . . . . ?
B2 C11 B4 B3 -37.72(18) . . . . ?
B2 C11 B4 B5 103.52(18) . . . . ?
B2 C11 B4 B9 1.3(2) . . . . ?
B2 C11 B4 B10 64.7(2) . . . . ?
B2 C11 B5 C12 32.48(16) . . . . ?
B2 C11 B5 B4 -105.37(18) . . . . ?
B2 C11 B5 B6 -3.2(2) . . . . ?
B2 C11 B5 B10 -66.3(2) . . . . ?
B2 C12 C13 O1 -31.6(3) . . . . ?
B2 C12 C13 C14 143.83(19) . . . . ?
B2 C12 B1 B6 -141.7(2) . . . . ?
B2 C12 B1 B7 -101.9(2) . . . . ?
B2 C12 B1 B8 -39.50(18) . . . . ?
B2 C12 B5 C11 -33.14(16) . . . . ?
B2 C12 B5 B4 3.4(2) . . . . ?
B2 C12 B5 B6 105.72(19) . . . . ?
B2 C12 B5 B10 66.3(2) . . . . ?
B2 C12 B6 B1 36.65(18) . . . . ?
B2 C12 B6 B5 -104.61(18) . . . . ?
B2 C12 B6 B7 -3.0(2) . . . . ?
B2 C12 B6 B10 -65.8(2) . . . . ?
B2 B1 B6 C12 -34.26(17) . . . . ?
B2 B1 B6 B5 0.0(3) . . . . ?
B2 B1 B6 B7 100.2(2) . . . . ?
B2 B1 B6 B10 62.7(2) . . . . ?
B2 B1 B7 B6 -101.38(18) . . . . ?
B2 B1 B7 B8 36.89(16) . . . . ?
B2 B1 B7 B9 -0.3(2) . . . . ?
B2 B1 B7 B10 -64.1(2) . . . . ?
B2 B1 B8 B3 -37.68(18) . . . . ?
B2 B1 B8 B7 -138.35(18) . . . . ?
B2 B1 B8 B9 -101.15(19) . . . . ?
B2 B3 B4 C11 35.48(16) . . . . ?
B2 B3 B4 B5 0.9(2) . . . . ?
B2 B3 B4 B9 -100.2(2) . . . . ?
B2 B3 B4 B10 -62.4(2) . . . . ?
B2 B3 B8 B1 37.50(18) . . . . ?
B2 B3 B8 B7 100.8(2) . . . . ?
B2 B3 B8 B9 138.3(2) . . . . ?
B2 B3 B9 B4 101.00(19) . . . . ?
B2 B3 B9 B7 0.6(2) . . . . ?
B2 B3 B9 B8 -36.80(17) . . . . ?
B2 B3 B9 B10 64.1(2) . . . . ?
B2 B8 B9 B3 37.53(19) . . . . ?
B2 B8 B9 B4 -0.2(3) . . . . ?
B2 B8 B9 B7 -100.5(2) . . . . ?
B2 B8 B9 B10 -63.0(2) . . . . ?
B3 C11 C12 C13 142.50(19) . . . . ?
B3 C11 C12 B1 -0.1(2) . . . . ?
B3 C11 C12 B2 38.54(18) . . . . ?
B3 C11 C12 B5 -106.46(19) . . . . ?
B3 C11 C12 B6 -67.8(2) . . . . ?
B3 C11 B2 C12 -138.44(19) . . . . ?
B3 C11 B2 B1 -102.7(2) . . . . ?
B3 C11 B2 B8 -39.48(18) . . . . ?
B3 C11 B4 B5 141.24(17) . . . . ?
B3 C11 B4 B9 38.98(17) . . . . ?
B3 C11 B4 B10 102.39(18) . . . . ?
B3 C11 B5 C12 100.39(18) . . . . ?
B3 C11 B5 B4 -37.47(17) . . . . ?
B3 C11 B5 B6 64.7(2) . . . . ?
B3 C11 B5 B10 1.6(2) . . . . ?
B3 B2 B8 B1 -138.1(2) . . . . ?
B3 B2 B8 B7 -100.9(2) . . . . ?
B3 B2 B8 B9 -37.37(19) . . . . ?
B3 B4 B5 C11 34.18(15) . . . . ?
B3 B4 B5 C12 -2.5(2) . . . . ?
B3 B4 B5 B6 -63.8(2) . . . . ?
B3 B4 B5 B10 -101.59(18) . . . . ?
B3 B4 B9 B7 100.9(2) . . . . ?
B3 B4 B9 B8 37.66(19) . . . . ?
B3 B4 B9 B10 138.32(19) . . . . ?
B3 B4 B10 B5 100.38(18) . . . . ?
B3 B4 B10 B6 62.8(2) . . . . ?
B3 B4 B10 B7 -0.2(2) . . . . ?
B3 B4 B10 B9 -37.47(18) . . . . ?
B3 B8 B9 B4 -37.71(18) . . . . ?
B3 B8 B9 B7 -138.07(19) . . . . ?
B3 B8 B9 B10 -100.51(19) . . . . ?
B3 B9 B10 B4 37.23(17) . . . . ?
B3 B9 B10 B5 -0.3(2) . . . . ?
B3 B9 B10 B6 -63.9(2) . . . . ?
B3 B9 B10 B7 -100.8(2) . . . . ?
B4 C11 C12 C13 -150.04(17) . . . . ?
B4 C11 C12 B1 67.4(2) . . . . ?
B4 C11 C12 B2 105.99(18) . . . . ?
B4 C11 C12 B5 -39.00(15) . . . . ?
B4 C11 C12 B6 -0.3(2) . . . . ?
B4 C11 B2 C12 -100.33(18) . . . . ?
B4 C11 B2 B1 -64.5(2) . . . . ?
B4 C11 B2 B3 38.11(18) . . . . ?
B4 C11 B2 B8 -1.4(2) . . . . ?
B4 C11 B3 B2 -140.42(18) . . . . ?
B4 C11 B3 B8 -101.4(2) . . . . ?
B4 C11 B3 B9 -38.82(16) . . . . ?
B4 C11 B5 C12 137.85(16) . . . . ?
B4 C11 B5 B6 102.18(18) . . . . ?
B4 C11 B5 B10 39.04(15) . . . . ?
B4 B3 B8 B1 -63.2(2) . . . . ?
B4 B3 B8 B2 -100.72(19) . . . . ?
B4 B3 B8 B7 0.1(3) . . . . ?
B4 B3 B8 B9 37.57(18) . . . . ?
B4 B3 B9 B7 -100.4(2) . . . . ?
B4 B3 B9 B8 -137.8(2) . . . . ?
B4 B3 B9 B10 -36.95(17) . . . . ?
B4 B5 B6 C12 97.54(18) . . . . ?
B4 B5 B6 B1 63.4(2) . . . . ?
B4 B5 B6 B7 0.3(2) . . . . ?
B4 B5 B6 B10 -37.71(17) . . . . ?
B4 B5 B10 B6 138.13(19) . . . . ?
B4 B5 B10 B7 100.4(2) . . . . ?
B4 B5 B10 B9 37.49(17) . . . . ?
B4 B9 B10 B5 -37.54(16) . . . . ?
B4 B9 B10 B6 -101.16(19) . . . . ?
B4 B9 B10 B7 -138.0(2) . . . . ?
B5 C11 C12 C13 -111.04(19) . . . . ?
B5 C11 C12 B1 106.39(18) . . . . ?
B5 C11 C12 B2 145.00(17) . . . . ?
B5 C11 C12 B6 38.66(16) . . . . ?
B5 C11 B2 C12 -32.57(16) . . . . ?
B5 C11 B2 B1 3.2(2) . . . . ?
B5 C11 B2 B3 105.87(19) . . . . ?
B5 C11 B2 B8 66.4(2) . . . . ?
B5 C11 B3 B2 -103.35(18) . . . . ?
B5 C11 B3 B4 37.07(17) . . . . ?
B5 C11 B3 B8 -64.3(2) . . . . ?
B5 C11 B3 B9 -1.7(2) . . . . ?
B5 C11 B4 B3 -141.24(17) . . . . ?
B5 C11 B4 B9 -102.26(18) . . . . ?
B5 C11 B4 B10 -38.85(15) . . . . ?
B5 C12 C13 O1 -168.9(2) . . . . ?
B5 C12 C13 C14 6.6(3) . . . . ?
B5 C12 B1 B2 104.32(19) . . . . ?
B5 C12 B1 B6 -37.40(18) . . . . ?
B5 C12 B1 B7 2.4(2) . . . . ?
B5 C12 B1 B8 64.8(2) . . . . ?
B5 C12 B2 C11 32.84(16) . . . . ?
B5 C12 B2 B1 -105.82(19) . . . . ?
B5 C12 B2 B3 -2.8(2) . . . . ?
B5 C12 B2 B8 -65.7(2) . . . . ?
B5 C12 B6 B1 141.26(19) . . . . ?
B5 C12 B6 B7 101.58(18) . . . . ?
B5 C12 B6 B10 38.81(16) . . . . ?
B5 B4 B9 B3 -100.71(19) . . . . ?
B5 B4 B9 B7 0.2(2) . . . . ?
B5 B4 B9 B8 -63.1(2) . . . . ?
B5 B4 B9 B10 37.61(17) . . . . ?
B5 B4 B10 B6 -37.61(17) . . . . ?
B5 B4 B10 B7 -100.6(2) . . . . ?
B5 B4 B10 B9 -137.85(19) . . . . ?
B5 B6 B7 B1 100.77(19) . . . . ?
B5 B6 B7 B8 63.4(2) . . . . ?
B5 B6 B7 B9 -0.2(2) . . . . ?
B5 B6 B7 B10 -37.47(17) . . . . ?
B5 B6 B10 B4 37.44(16) . . . . ?
B5 B6 B10 B7 137.5(2) . . . . ?
B5 B6 B10 B9 100.63(19) . . . . ?
B6 C12 C13 O1 115.5(2) . . . . ?
B6 C12 C13 C14 -69.1(3) . . . . ?
B6 C12 B1 B2 141.7(2) . . . . ?
B6 C12 B1 B7 39.77(18) . . . . ?
B6 C12 B1 B8 102.2(2) . . . . ?
B6 C12 B2 C11 101.68(17) . . . . ?
B6 C12 B2 B1 -36.97(18) . . . . ?
B6 C12 B2 B3 66.1(2) . . . . ?
B6 C12 B2 B8 3.2(2) . . . . ?
B6 C12 B5 C11 -138.85(17) . . . . ?
B6 C12 B5 B4 -102.35(18) . . . . ?
B6 C12 B5 B10 -39.45(17) . . . . ?
B6 B1 B2 C11 -1.9(2) . . . . ?
B6 B1 B2 C12 33.87(17) . . . . ?
B6 B1 B2 B3 -62.8(2) . . . . ?
B6 B1 B2 B8 -100.7(2) . . . . ?
B6 B1 B7 B8 138.28(18) . . . . ?
B6 B1 B7 B9 101.05(19) . . . . ?
B6 B1 B7 B10 37.30(18) . . . . ?
B6 B1 B8 B2 101.00(18) . . . . ?
B6 B1 B8 B3 63.3(2) . . . . ?
B6 B1 B8 B7 -37.35(16) . . . . ?
B6 B1 B8 B9 -0.2(2) . . . . ?
B6 B5 B10 B4 -138.13(19) . . . . ?
B6 B5 B10 B7 -37.74(18) . . . . ?
B6 B5 B10 B9 -100.64(19) . . . . ?
B6 B7 B8 B1 37.36(17) . . . . ?
B6 B7 B8 B2 0.2(2) . . . . ?
B6 B7 B8 B3 -63.6(2) . . . . ?
B6 B7 B8 B9 -101.09(19) . . . . ?
B6 B7 B9 B3 63.4(2) . . . . ?
B6 B7 B9 B4 0.0(3) . . . . ?
B6 B7 B9 B8 100.9(2) . . . . ?
B6 B7 B9 B10 -37.15(18) . . . . ?
B6 B7 B10 B4 101.21(19) . . . . ?
B6 B7 B10 B5 38.03(17) . . . . ?
B6 B7 B10 B9 138.5(2) . . . . ?
B7 B1 B2 C11 61.6(2) . . . . ?
B7 B1 B2 C12 97.34(18) . . . . ?
B7 B1 B2 B3 0.7(2) . . . . ?
B7 B1 B2 B8 -37.18(17) . . . . ?
B7 B1 B6 C12 -134.50(19) . . . . ?
B7 B1 B6 B5 -100.2(2) . . . . ?
B7 B1 B6 B10 -37.58(17) . . . . ?
B7 B1 B8 B2 138.35(18) . . . . ?
B7 B1 B8 B3 100.7(2) . . . . ?
B7 B1 B8 B9 37.20(17) . . . . ?
B7 B6 B10 B4 -100.0(2) . . . . ?
B7 B6 B10 B5 -137.5(2) . . . . ?
B7 B6 B10 B9 -36.86(17) . . . . ?
B7 B8 B9 B3 138.07(19) . . . . ?
B7 B8 B9 B4 100.4(2) . . . . ?
B7 B8 B9 B10 37.56(17) . . . . ?
B7 B9 B10 B4 138.0(2) . . . . ?
B7 B9 B10 B5 100.50(19) . . . . ?
B7 B9 B10 B6 36.87(17) . . . . ?
B8 B1 B2 C11 98.7(2) . . . . ?
B8 B1 B2 C12 134.52(19) . . . . ?
B8 B1 B2 B3 37.89(17) . . . . ?
B8 B1 B6 C12 -97.14(19) . . . . ?
B8 B1 B6 B5 -62.8(2) . . . . ?
B8 B1 B6 B7 37.36(17) . . . . ?
B8 B1 B6 B10 -0.2(2) . . . . ?
B8 B1 B7 B6 -138.28(18) . . . . ?
B8 B1 B7 B9 -37.22(17) . . . . ?
B8 B1 B7 B10 -101.0(2) . . . . ?
B8 B2 B3 C11 135.1(2) . . . . ?
B8 B2 B3 B4 100.3(2) . . . . ?
B8 B2 B3 B9 37.17(17) . . . . ?
B8 B3 B4 C11 97.98(19) . . . . ?
B8 B3 B4 B5 63.4(2) . . . . ?
B8 B3 B4 B9 -37.65(18) . . . . ?
B8 B3 B4 B10 0.1(2) . . . . ?
B8 B3 B9 B4 137.8(2) . . . . ?
B8 B3 B9 B7 37.40(17) . . . . ?
B8 B3 B9 B10 100.9(2) . . . . ?
B8 B7 B9 B3 -37.43(17) . . . . ?
B8 B7 B9 B4 -100.8(2) . . . . ?
B8 B7 B9 B10 -138.00(19) . . . . ?
B8 B7 B10 B4 0.3(2) . . . . ?
B8 B7 B10 B5 -62.9(2) . . . . ?
B8 B7 B10 B6 -100.9(2) . . . . ?
B8 B7 B10 B9 37.58(18) . . . . ?
B8 B9 B10 B4 100.56(19) . . . . ?
B8 B9 B10 B5 63.0(2) . . . . ?
B8 B9 B10 B6 -0.6(2) . . . . ?
B8 B9 B10 B7 -37.48(17) . . . . ?
B9 B3 B4 C11 135.63(19) . . . . ?
B9 B3 B4 B5 101.08(19) . . . . ?
B9 B3 B4 B10 37.77(18) . . . . ?
B9 B3 B8 B1 -100.8(2) . . . . ?
B9 B3 B8 B2 -138.3(2) . . . . ?
B9 B3 B8 B7 -37.51(19) . . . . ?
B9 B4 B5 C11 97.72(18) . . . . ?
B9 B4 B5 C12 61.0(2) . . . . ?
B9 B4 B5 B6 -0.3(2) . . . . ?
B9 B4 B5 B10 -38.05(17) . . . . ?
B9 B4 B10 B5 137.85(19) . . . . ?
B9 B4 B10 B6 100.24(19) . . . . ?
B9 B4 B10 B7 37.22(18) . . . . ?
B9 B7 B8 B1 138.45(18) . . . . ?
B9 B7 B8 B2 101.27(19) . . . . ?
B9 B7 B8 B3 37.47(18) . . . . ?
B9 B7 B10 B4 -37.30(18) . . . . ?
B9 B7 B10 B5 -100.5(2) . . . . ?
B9 B7 B10 B6 -138.5(2) . . . . ?
B10 B4 B5 C11 135.77(17) . . . . ?
B10 B4 B5 C12 99.06(17) . . . . ?
B10 B4 B5 B6 37.77(17) . . . . ?
B10 B4 B9 B3 -138.32(19) . . . . ?
B10 B4 B9 B7 -37.44(18) . . . . ?
B10 B4 B9 B8 -100.7(2) . . . . ?
B10 B5 B6 C12 135.25(19) . . . . ?
B10 B5 B6 B1 101.1(2) . . . . ?
B10 B5 B6 B7 38.00(18) . . . . ?
B10 B6 B7 B1 138.24(19) . . . . ?
B10 B6 B7 B8 100.8(2) . . . . ?
B10 B6 B7 B9 37.29(18) . . . . ?
B10 B7 B8 B1 100.8(2) . . . . ?
B10 B7 B8 B2 63.6(2) . . . . ?
B10 B7 B8 B3 -0.2(3) . . . . ?
B10 B7 B8 B9 -37.68(17) . . . . ?
B10 B7 B9 B3 100.57(19) . . . . ?
B10 B7 B9 B4 37.15(18) . . . . ?
B10 B7 B9 B8 138.00(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.603(3)
2 0.397(3)

