# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_240101i_sq
_database_code_depnum_ccdc_archive 'CCDC 2366351'
loop_
_audit_author_name
_audit_author_address
'Ju-You Lu'
;Hainan University
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H36 B10 N2 O Se3'
_chemical_formula_sum            'C37 H36 B10 N2 O Se3'
_chemical_formula_weight         869.66
_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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.824(3)
_cell_length_b                   12.4165(11)
_cell_length_c                   21.327(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.961(5)
_cell_angle_gamma                90
_cell_volume                     9221.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.339
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                3966
_reflns_number_total             8134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    ?
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060
_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     478
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C18, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
2. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 3.8A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6A), C7(H7A), C10(H10A), C11(H11A), C12(H12A), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
3.c Boron cage BH refined with riding coordinates:
 B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Se1 Se 0.67023(2) 0.29928(4) 0.20129(2) 0.06799(16) Uani 1 1 d . . . . .
Se2 Se 0.63438(2) 0.58257(4) 0.14804(2) 0.06092(15) Uani 1 1 d . . . . .
Se3 Se 0.60722(2) 0.70762(4) 0.28268(2) 0.06673(16) Uani 1 1 d . . . . .
N1 N 0.68794(8) 0.5255(3) 0.37284(16) 0.0505(10) Uani 1 1 d . . . . .
H1 H 0.671544 0.518742 0.393532 0.061 Uiso 1 1 calc R U . . .
N2 N 0.69791(9) 0.5589(3) 0.49798(17) 0.0654(11) Uani 1 1 d . . . . .
O1 O 0.69344(7) 0.5117(3) 0.26996(13) 0.0640(9) Uani 1 1 d . . . . .
B3 B 0.62569(12) 0.3605(4) 0.2228(2) 0.0447(13) Uani 1 1 d . . . . .
B4 B 0.60874(13) 0.4934(4) 0.1983(2) 0.0471(13) Uani 1 1 d . . . . .
B5 B 0.59559(12) 0.5528(4) 0.2640(2) 0.0472(14) Uani 1 1 d . . . . .
B6 B 0.60432(11) 0.4556(4) 0.3291(2) 0.0466(14) Uani 1 1 d . . . . .
H6 H 0.613400 0.479964 0.381486 0.056 Uiso 1 1 calc R U . . .
B7 B 0.57459(11) 0.3448(4) 0.3014(2) 0.0475(13) Uani 1 1 d . . . . .
H7 H 0.563665 0.296725 0.334716 0.057 Uiso 1 1 calc R U . . .
B8 B 0.58793(12) 0.2850(4) 0.2363(2) 0.0506(14) Uani 1 1 d . . . . .
H8 H 0.585822 0.197432 0.228030 0.061 Uiso 1 1 calc R U . . .
B9 B 0.57855(12) 0.3790(4) 0.1699(2) 0.0507(14) Uani 1 1 d . . . . .
H9 H 0.569906 0.352761 0.117814 0.061 Uiso 1 1 calc R U . . .
B10 B 0.55948(12) 0.4971(4) 0.1948(2) 0.0516(14) Uani 1 1 d . . . . .
H10 H 0.538285 0.547991 0.158713 0.062 Uiso 1 1 calc R U . . .
B11 B 0.55757(12) 0.4770(4) 0.2761(2) 0.0504(14) Uani 1 1 d . . . . .
H11 H 0.535574 0.515478 0.293225 0.060 Uiso 1 1 calc R U . . .
B12 B 0.54699(13) 0.3706(4) 0.2172(2) 0.0520(14) Uani 1 1 d . . . . .
H12 H 0.517646 0.339141 0.195336 0.062 Uiso 1 1 calc R U . . .
C1 C 0.63372(10) 0.4632(3) 0.27994(17) 0.0401(10) Uani 1 1 d . . . . .
C2 C 0.62118(10) 0.3431(3) 0.30213(18) 0.0421(11) Uani 1 1 d . . . . .
C3 C 0.67508(11) 0.5029(3) 0.3074(2) 0.0474(12) Uani 1 1 d . . . . .
C4 C 0.72468(11) 0.5586(3) 0.4108(2) 0.0507(12) Uani 1 1 d . . . . .
C5 C 0.75473(12) 0.5725(4) 0.3880(2) 0.0718(15) Uani 1 1 d . . . . .
H5 H 0.751420 0.562821 0.343228 0.086 Uiso 1 1 calc R U . . .
C6 C 0.79102(13) 0.6016(5) 0.4324(3) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.811657 0.610212 0.416771 0.126 Uiso 1 1 calc R U . . .
C7 C 0.79609(13) 0.6171(5) 0.4970(3) 0.0921(19) Uani 1 1 d . . . . .
H7A H 0.820219 0.636308 0.525562 0.111 Uiso 1 1 calc R U . . .
C8 C 0.76555(13) 0.6048(4) 0.5222(2) 0.0664(14) Uani 1 1 d . . . . .
C9 C 0.72884(12) 0.5756(4) 0.4784(2) 0.0534(12) Uani 1 1 d . . . . .
C10 C 0.70218(13) 0.5730(4) 0.5608(2) 0.0864(17) Uani 1 1 d . . . . .
H10A H 0.681101 0.561840 0.574971 0.104 Uiso 1 1 calc R U . . .
C11 C 0.73723(16) 0.6042(5) 0.6079(2) 0.111(2) Uani 1 1 d . . . . .
H11A H 0.739005 0.613707 0.652101 0.133 Uiso 1 1 calc R U . . .
C12 C 0.76788(14) 0.6199(5) 0.5887(3) 0.0948(19) Uani 1 1 d . . . . .
H12A H 0.791011 0.641146 0.619602 0.114 Uiso 1 1 calc R U . . .
C13 C 0.65273(10) 0.2774(3) 0.35302(19) 0.0543(12) Uani 1 1 d . U . . .
H13A H 0.669362 0.245425 0.330980 0.065 Uiso 1 1 calc R U . . .
H13B H 0.668199 0.325635 0.387050 0.065 Uiso 1 1 calc R U . . .
C14 C 0.63699(12) 0.1907(4) 0.3849(2) 0.0583(12) Uani 1 1 d . U . . .
C15 C 0.63036(13) 0.2081(4) 0.4432(3) 0.0883(15) Uani 1 1 d . U . . .
H15 H 0.635200 0.275799 0.462718 0.106 Uiso 1 1 calc R U . . .
C16 C 0.61639(17) 0.1263(6) 0.4744(3) 0.116(2) Uani 1 1 d . U . . .
H16 H 0.612983 0.137450 0.515255 0.139 Uiso 1 1 calc R U . . .
C17 C 0.60817(18) 0.0316(6) 0.4432(4) 0.124(3) Uani 1 1 d . U . . .
H17 H 0.597189 -0.021802 0.461852 0.149 Uiso 1 1 calc R U . . .
C18 C 0.61482(18) 0.0099(6) 0.3873(3) 0.125(2) Uani 1 1 d . U . . .
H18 H 0.609530 -0.057990 0.368124 0.150 Uiso 1 1 calc R U . . .
C19 C 0.62991(14) 0.0905(5) 0.3576(3) 0.0932(16) Uani 1 1 d . U . . .
H19 H 0.635199 0.075748 0.318748 0.112 Uiso 1 1 calc R U . . .
C20 C 0.65859(16) 0.1474(4) 0.1925(2) 0.0572(13) Uani 1 1 d . . . . .
C21 C 0.68601(16) 0.0805(5) 0.2291(2) 0.0824(16) Uani 1 1 d . . . . .
H21 H 0.708611 0.107281 0.258978 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6796(2) -0.0301(6) 0.2209(3) 0.103(2) Uani 1 1 d . . . . .
H22 H 0.698204 -0.077843 0.245804 0.123 Uiso 1 1 calc R U . . .
C23 C 0.6467(2) -0.0691(5) 0.1771(3) 0.108(2) Uani 1 1 d . . . . .
H23 H 0.642592 -0.142951 0.172201 0.129 Uiso 1 1 calc R U . . .
C24 C 0.61987(16) 0.0003(6) 0.1406(3) 0.0934(19) Uani 1 1 d . . . . .
H24 H 0.597391 -0.026400 0.110329 0.112 Uiso 1 1 calc R U . . .
C25 C 0.62521(15) 0.1081(5) 0.1476(3) 0.0754(15) Uani 1 1 d . . . . .
H25 H 0.606540 0.155146 0.122220 0.090 Uiso 1 1 calc R U . . .
C26 C 0.58930(11) 0.6143(4) 0.0743(2) 0.0542(12) Uani 1 1 d . . . . .
C27 C 0.56905(14) 0.7047(4) 0.0753(2) 0.0788(16) Uani 1 1 d . . . . .
H27 H 0.576058 0.749019 0.112453 0.095 Uiso 1 1 calc R U . . .
C28 C 0.53789(17) 0.7309(5) 0.0207(3) 0.104(2) Uani 1 1 d . . . . .
H28 H 0.524025 0.793504 0.020749 0.125 Uiso 1 1 calc R U . . .
C29 C 0.52757(18) 0.6646(8) -0.0331(3) 0.120(3) Uani 1 1 d . . . . .
H29 H 0.505944 0.681049 -0.068983 0.144 Uiso 1 1 calc R U . . .
C30 C 0.5482(2) 0.5749(6) -0.0355(3) 0.122(2) Uani 1 1 d . . . . .
H30 H 0.541415 0.531245 -0.072982 0.146 Uiso 1 1 calc R U . . .
C31 C 0.58015(16) 0.5494(4) 0.0200(3) 0.0907(18) Uani 1 1 d . . . . .
H31 H 0.594898 0.488818 0.019494 0.109 Uiso 1 1 calc R U . . .
C32 C 0.58902(14) 0.7205(3) 0.3584(2) 0.0564(12) Uani 1 1 d . . . . .
C33 C 0.55032(14) 0.7390(4) 0.3465(2) 0.0798(16) Uani 1 1 d . . . . .
H33 H 0.533344 0.744883 0.303441 0.096 Uiso 1 1 calc R U . . .
C34 C 0.53777(15) 0.7485(5) 0.4003(3) 0.106(2) Uani 1 1 d . . . . .
H34 H 0.511795 0.758902 0.393888 0.127 Uiso 1 1 calc R U . . .
C35 C 0.5635(2) 0.7427(4) 0.4638(3) 0.1008(19) Uani 1 1 d . . . . .
H35 H 0.554703 0.750309 0.499769 0.121 Uiso 1 1 calc R U . . .
C36 C 0.60149(18) 0.7260(4) 0.4746(3) 0.0909(18) Uani 1 1 d . . . . .
H36 H 0.618573 0.722974 0.517673 0.109 Uiso 1 1 calc R U . . .
C37 C 0.61461(13) 0.7136(4) 0.4213(3) 0.0684(14) Uani 1 1 d . . . . .
H37 H 0.640489 0.700771 0.428029 0.082 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
Se1 B3 1.991(4) . ?
Se1 C20 1.930(5) . ?
Se2 B4 1.981(5) . ?
Se2 C26 1.920(4) . ?
Se3 B5 1.982(5) . ?
Se3 C32 1.945(4) . ?
N1 H1 0.8600 . ?
N1 C3 1.350(4) . ?
N1 C4 1.394(4) . ?
N2 C9 1.351(5) . ?
N2 C10 1.309(5) . ?
O1 C3 1.207(4) . ?
B3 B4 1.782(7) . ?
B3 B8 1.776(6) . ?
B3 B9 1.751(6) . ?
B3 C1 1.722(6) . ?
B3 C2 1.767(5) . ?
B4 B5 1.784(6) . ?
B4 B9 1.785(6) . ?
B4 B10 1.791(6) . ?
B4 C1 1.725(5) . ?
B5 B6 1.787(6) . ?
B5 B10 1.775(6) . ?
B5 B11 1.773(6) . ?
B5 C1 1.736(5) . ?
B6 H6 1.1000 . ?
B6 B7 1.738(6) . ?
B6 B11 1.745(6) . ?
B6 C1 1.737(5) . ?
B6 C2 1.703(6) . ?
B7 H7 1.1000 . ?
B7 B8 1.779(6) . ?
B7 B11 1.777(7) . ?
B7 B12 1.782(6) . ?
B7 C2 1.711(5) . ?
B8 H8 1.1000 . ?
B8 B9 1.779(6) . ?
B8 B12 1.781(6) . ?
B8 C2 1.695(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.780(7) . ?
B9 B12 1.772(6) . ?
B10 H10 1.1000 . ?
B10 B11 1.776(6) . ?
B10 B12 1.746(7) . ?
B11 H11 1.1000 . ?
B11 B12 1.777(6) . ?
B12 H12 1.1000 . ?
C1 C2 1.675(5) . ?
C1 C3 1.525(5) . ?
C2 C13 1.540(4) . ?
C4 C5 1.357(5) . ?
C4 C9 1.414(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(5) . ?
C6 H6A 0.9300 . ?
C6 C7 1.343(5) . ?
C7 H7A 0.9300 . ?
C7 C8 1.403(6) . ?
C8 C9 1.418(5) . ?
C8 C12 1.405(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.408(5) . ?
C11 H11A 0.9300 . ?
C11 C12 1.335(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.488(5) . ?
C14 C15 1.359(6) . ?
C14 C19 1.362(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.336(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.320(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.343(5) . ?
C20 C25 1.380(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(5) . ?
C26 C31 1.361(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.359(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.406(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(5) . ?
C32 C37 1.369(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(6) . ?
C37 H37 0.9300 . ?

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 Se1 B3 102.8(2) . . ?
C26 Se2 B4 96.92(17) . . ?
C32 Se3 B5 97.81(19) . . ?
C3 N1 H1 116.2 . . ?
C3 N1 C4 127.6(3) . . ?
C4 N1 H1 116.2 . . ?
C10 N2 C9 117.6(4) . . ?
B4 B3 Se1 121.5(3) . . ?
B8 B3 Se1 125.6(3) . . ?
B8 B3 B4 108.5(3) . . ?
B9 B3 Se1 128.3(3) . . ?
B9 B3 B4 60.7(2) . . ?
B9 B3 B8 60.6(2) . . ?
B9 B3 C2 104.5(3) . . ?
C1 B3 Se1 118.7(3) . . ?
C1 B3 B4 59.0(2) . . ?
C1 B3 B8 103.9(3) . . ?
C1 B3 B9 105.4(3) . . ?
C1 B3 C2 57.3(2) . . ?
C2 B3 Se1 121.0(3) . . ?
C2 B3 B4 105.1(3) . . ?
C2 B3 B8 57.2(2) . . ?
B3 B4 Se2 119.5(3) . . ?
B3 B4 B5 108.2(3) . . ?
B3 B4 B9 58.8(3) . . ?
B3 B4 B10 106.8(3) . . ?
B5 B4 Se2 119.5(3) . . ?
B5 B4 B9 107.3(3) . . ?
B5 B4 B10 59.5(3) . . ?
B9 B4 Se2 127.9(3) . . ?
B9 B4 B10 59.7(3) . . ?
B10 B4 Se2 128.1(3) . . ?
C1 B4 Se2 118.4(3) . . ?
C1 B4 B3 58.8(2) . . ?
C1 B4 B5 59.3(2) . . ?
C1 B4 B9 103.8(3) . . ?
C1 B4 B10 104.4(3) . . ?
B4 B5 Se3 117.5(3) . . ?
B4 B5 B6 107.7(3) . . ?
B6 B5 Se3 121.8(3) . . ?
B10 B5 Se3 126.8(3) . . ?
B10 B5 B4 60.4(3) . . ?
B10 B5 B6 106.3(3) . . ?
B11 B5 Se3 127.9(3) . . ?
B11 B5 B4 108.9(3) . . ?
B11 B5 B6 58.7(2) . . ?
B11 B5 B10 60.1(2) . . ?
C1 B5 Se3 118.3(3) . . ?
C1 B5 B4 58.7(2) . . ?
C1 B5 B6 59.0(2) . . ?
C1 B5 B10 104.6(3) . . ?
C1 B5 B11 105.0(3) . . ?
B5 B6 H6 121.5 . . ?
B7 B6 B5 109.6(3) . . ?
B7 B6 H6 120.8 . . ?
B7 B6 B11 61.3(3) . . ?
B11 B6 B5 60.3(2) . . ?
B11 B6 H6 121.7 . . ?
C1 B6 B5 59.0(2) . . ?
C1 B6 H6 123.7 . . ?
C1 B6 B7 106.6(3) . . ?
C1 B6 B11 106.2(3) . . ?
C2 B6 B5 106.6(3) . . ?
C2 B6 H6 123.0 . . ?
C2 B6 B7 59.6(2) . . ?
C2 B6 B11 107.3(3) . . ?
C2 B6 C1 58.3(2) . . ?
B6 B7 H7 122.2 . . ?
B6 B7 B8 107.0(3) . . ?
B6 B7 B11 59.5(3) . . ?
B6 B7 B12 106.9(4) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B12 60.0(3) . . ?
B11 B7 H7 122.1 . . ?
B11 B7 B8 108.0(3) . . ?
B11 B7 B12 59.9(3) . . ?
B12 B7 H7 122.7 . . ?
C2 B7 B6 59.2(2) . . ?
C2 B7 H7 124.3 . . ?
C2 B7 B8 58.1(2) . . ?
C2 B7 B11 105.6(3) . . ?
C2 B7 B12 104.7(3) . . ?
B3 B8 B7 109.6(3) . . ?
B3 B8 H8 121.0 . . ?
B3 B8 B9 59.0(2) . . ?
B3 B8 B12 107.3(3) . . ?
B7 B8 H8 120.9 . . ?
B7 B8 B9 108.4(3) . . ?
B7 B8 B12 60.1(3) . . ?
B9 B8 H8 122.4 . . ?
B9 B8 B12 59.7(3) . . ?
B12 B8 H8 122.9 . . ?
C2 B8 B3 61.1(2) . . ?
C2 B8 B7 58.9(2) . . ?
C2 B8 H8 123.2 . . ?
C2 B8 B9 106.4(3) . . ?
C2 B8 B12 105.4(3) . . ?
B3 B9 B4 60.5(3) . . ?
B3 B9 B8 60.4(2) . . ?
B3 B9 H9 120.8 . . ?
B3 B9 B10 108.7(3) . . ?
B3 B9 B12 108.8(3) . . ?
B4 B9 H9 121.5 . . ?
B8 B9 B4 108.2(3) . . ?
B8 B9 H9 121.8 . . ?
B8 B9 B10 107.2(3) . . ?
B10 B9 B4 60.3(3) . . ?
B10 B9 H9 122.1 . . ?
B12 B9 B4 107.7(3) . . ?
B12 B9 B8 60.2(3) . . ?
B12 B9 H9 121.9 . . ?
B12 B9 B10 58.9(3) . . ?
B4 B10 H10 121.5 . . ?
B5 B10 B4 60.0(2) . . ?
B5 B10 B9 107.9(3) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B11 59.9(3) . . ?
B9 B10 B4 60.0(3) . . ?
B9 B10 H10 121.6 . . ?
B11 B10 B4 108.4(3) . . ?
B11 B10 B9 108.7(4) . . ?
B11 B10 H10 121.3 . . ?
B12 B10 B4 108.6(4) . . ?
B12 B10 B5 108.4(3) . . ?
B12 B10 B9 60.3(3) . . ?
B12 B10 H10 121.2 . . ?
B12 B10 B11 60.6(3) . . ?
B5 B11 B7 108.5(3) . . ?
B5 B11 B10 60.0(3) . . ?
B5 B11 H11 121.3 . . ?
B5 B11 B12 107.1(3) . . ?
B6 B11 B5 61.0(2) . . ?
B6 B11 B7 59.1(2) . . ?
B6 B11 B10 108.0(3) . . ?
B6 B11 H11 121.9 . . ?
B6 B11 B12 106.7(3) . . ?
B7 B11 H11 121.7 . . ?
B7 B11 B12 60.2(3) . . ?
B10 B11 B7 107.7(4) . . ?
B10 B11 H11 122.0 . . ?
B10 B11 B12 58.9(3) . . ?
B12 B11 H11 122.8 . . ?
B7 B12 H12 121.5 . . ?
B8 B12 B7 59.9(2) . . ?
B8 B12 H12 121.8 . . ?
B9 B12 B7 108.6(3) . . ?
B9 B12 B8 60.1(3) . . ?
B9 B12 B11 109.0(3) . . ?
B9 B12 H12 121.0 . . ?
B10 B12 B7 108.8(3) . . ?
B10 B12 B8 108.7(3) . . ?
B10 B12 B9 60.8(3) . . ?
B10 B12 B11 60.5(3) . . ?
B10 B12 H12 120.9 . . ?
B11 B12 B7 59.9(3) . . ?
B11 B12 B8 107.9(3) . . ?
B11 B12 H12 121.5 . . ?
B3 C1 B4 62.2(2) . . ?
B3 C1 B5 113.2(3) . . ?
B3 C1 B6 112.9(3) . . ?
B4 C1 B5 62.0(2) . . ?
B4 C1 B6 112.8(3) . . ?
B5 C1 B6 61.9(2) . . ?
C2 C1 B3 62.7(2) . . ?
C2 C1 B4 111.9(3) . . ?
C2 C1 B5 110.3(3) . . ?
C2 C1 B6 59.9(2) . . ?
C3 C1 B3 115.5(3) . . ?
C3 C1 B4 117.1(3) . . ?
C3 C1 B5 120.8(3) . . ?
C3 C1 B6 121.8(3) . . ?
C3 C1 C2 120.8(3) . . ?
B6 C2 B3 112.4(3) . . ?
B6 C2 B7 61.2(2) . . ?
B7 C2 B3 113.3(3) . . ?
B8 C2 B3 61.7(2) . . ?
B8 C2 B6 112.6(3) . . ?
B8 C2 B7 63.0(2) . . ?
C1 C2 B3 60.0(2) . . ?
C1 C2 B6 61.9(2) . . ?
C1 C2 B7 110.7(3) . . ?
C1 C2 B8 109.6(3) . . ?
C13 C2 B3 117.1(3) . . ?
C13 C2 B6 118.1(3) . . ?
C13 C2 B7 122.6(3) . . ?
C13 C2 B8 122.4(3) . . ?
C13 C2 C1 117.1(3) . . ?
N1 C3 C1 115.8(4) . . ?
O1 C3 N1 125.5(4) . . ?
O1 C3 C1 118.7(4) . . ?
N1 C4 C9 113.5(4) . . ?
C5 C4 N1 125.4(4) . . ?
C5 C4 C9 121.1(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 H7A 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C12 125.3(5) . . ?
C12 C8 C9 115.6(4) . . ?
N2 C9 C4 118.0(4) . . ?
N2 C9 C8 123.7(4) . . ?
C4 C9 C8 118.3(4) . . ?
N2 C10 H10A 118.5 . . ?
N2 C10 C11 123.0(4) . . ?
C11 C10 H10A 118.5 . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11A 120.3 . . ?
C8 C12 H12A 119.7 . . ?
C11 C12 C8 120.7(5) . . ?
C11 C12 H12A 119.7 . . ?
C2 C13 H13A 109.0 . . ?
C2 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C2 112.9(3) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 121.0(5) . . ?
C19 C14 C13 121.0(5) . . ?
C19 C14 C15 118.0(5) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.4(8) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 120.8(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 Se1 116.5(4) . . ?
C21 C20 C25 121.1(5) . . ?
C25 C20 Se1 122.2(4) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.1(5) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C27 C26 Se2 119.5(4) . . ?
C27 C26 C31 121.3(5) . . ?
C31 C26 Se2 119.0(4) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(7) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.5(7) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 119.4(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 Se3 118.3(4) . . ?
C37 C32 Se3 119.7(4) . . ?
C37 C32 C33 122.0(4) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 119.1(4) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?

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
Se1 B3 B4 Se2 0.4(4) . . . . ?
Se1 B3 B4 B5 -141.0(3) . . . . ?
Se1 B3 B4 B9 119.3(4) . . . . ?
Se1 B3 B4 B10 156.3(3) . . . . ?
Se1 B3 B4 C1 -106.8(3) . . . . ?
Se1 B3 B8 B7 141.6(3) . . . . ?
Se1 B3 B8 B9 -118.2(4) . . . . ?
Se1 B3 B8 B12 -154.7(3) . . . . ?
Se1 B3 B8 C2 106.9(4) . . . . ?
Se1 B3 B9 B4 -108.7(4) . . . . ?
Se1 B3 B9 B8 114.0(4) . . . . ?
Se1 B3 B9 B10 -146.3(3) . . . . ?
Se1 B3 B9 B12 151.1(3) . . . . ?
Se1 B3 C1 B4 111.5(3) . . . . ?
Se1 B3 C1 B5 148.1(3) . . . . ?
Se1 B3 C1 B6 -143.9(3) . . . . ?
Se1 B3 C1 C2 -110.2(3) . . . . ?
Se1 B3 C1 C3 2.9(5) . . . . ?
Se1 B3 C2 B6 140.6(3) . . . . ?
Se1 B3 C2 B7 -152.4(3) . . . . ?
Se1 B3 C2 B8 -114.9(4) . . . . ?
Se1 B3 C2 C1 106.3(3) . . . . ?
Se1 B3 C2 C13 -0.9(5) . . . . ?
Se1 C20 C21 C22 -176.0(4) . . . . ?
Se1 C20 C25 C24 175.6(4) . . . . ?
Se2 B4 B5 Se3 0.5(4) . . . . ?
Se2 B4 B5 B6 -141.7(3) . . . . ?
Se2 B4 B5 B10 119.3(4) . . . . ?
Se2 B4 B5 B11 156.2(3) . . . . ?
Se2 B4 B5 C1 -107.4(3) . . . . ?
Se2 B4 B9 B3 105.0(4) . . . . ?
Se2 B4 B9 B8 143.3(3) . . . . ?
Se2 B4 B9 B10 -116.8(4) . . . . ?
Se2 B4 B9 B12 -153.0(3) . . . . ?
Se2 B4 B10 B5 -105.4(4) . . . . ?
Se2 B4 B10 B9 116.5(4) . . . . ?
Se2 B4 B10 B11 -142.1(3) . . . . ?
Se2 B4 B10 B12 153.6(3) . . . . ?
Se2 B4 C1 B3 -109.1(3) . . . . ?
Se2 B4 C1 B5 109.3(3) . . . . ?
Se2 B4 C1 B6 146.0(3) . . . . ?
Se2 B4 C1 C2 -148.6(3) . . . . ?
Se2 B4 C1 C3 -3.0(5) . . . . ?
Se2 C26 C27 C28 176.3(4) . . . . ?
Se2 C26 C31 C30 -177.0(4) . . . . ?
Se3 B5 B6 B7 155.8(3) . . . . ?
Se3 B5 B6 B11 118.0(4) . . . . ?
Se3 B5 B6 C1 -106.2(3) . . . . ?
Se3 B5 B6 C2 -141.2(3) . . . . ?
Se3 B5 B10 B4 103.9(4) . . . . ?
Se3 B5 B10 B9 141.3(3) . . . . ?
Se3 B5 B10 B11 -117.1(4) . . . . ?
Se3 B5 B10 B12 -154.8(3) . . . . ?
Se3 B5 B11 B6 -107.9(4) . . . . ?
Se3 B5 B11 B7 -144.4(3) . . . . ?
Se3 B5 B11 B10 115.4(4) . . . . ?
Se3 B5 B11 B12 152.1(3) . . . . ?
Se3 B5 C1 B3 -143.4(3) . . . . ?
Se3 B5 C1 B4 -106.7(3) . . . . ?
Se3 B5 C1 B6 112.0(3) . . . . ?
Se3 B5 C1 C2 148.5(3) . . . . ?
Se3 B5 C1 C3 -0.2(5) . . . . ?
Se3 C32 C33 C34 -179.7(4) . . . . ?
Se3 C32 C37 C36 178.1(4) . . . . ?
N1 C4 C5 C6 -177.1(4) . . . . ?
N1 C4 C9 N2 -0.2(6) . . . . ?
N1 C4 C9 C8 177.2(4) . . . . ?
N2 C10 C11 C12 -0.4(9) . . . . ?
B3 B4 B5 Se3 142.0(3) . . . . ?
B3 B4 B5 B6 -0.2(4) . . . . ?
B3 B4 B5 B10 -99.3(4) . . . . ?
B3 B4 B5 B11 -62.4(4) . . . . ?
B3 B4 B5 C1 34.0(3) . . . . ?
B3 B4 B9 B8 38.4(3) . . . . ?
B3 B4 B9 B10 138.2(3) . . . . ?
B3 B4 B9 B12 102.0(4) . . . . ?
B3 B4 B10 B5 101.5(3) . . . . ?
B3 B4 B10 B9 -36.5(3) . . . . ?
B3 B4 B10 B11 64.8(4) . . . . ?
B3 B4 B10 B12 0.5(4) . . . . ?
B3 B4 C1 B5 -141.6(3) . . . . ?
B3 B4 C1 B6 -104.9(3) . . . . ?
B3 B4 C1 C2 -39.5(3) . . . . ?
B3 B4 C1 C3 106.1(4) . . . . ?
B3 B8 B9 B4 -38.4(3) . . . . ?
B3 B8 B9 B10 -102.1(3) . . . . ?
B3 B8 B9 B12 -138.8(4) . . . . ?
B3 B8 B12 B7 -103.1(3) . . . . ?
B3 B8 B12 B9 36.3(3) . . . . ?
B3 B8 B12 B10 -1.7(4) . . . . ?
B3 B8 B12 B11 -65.8(4) . . . . ?
B3 B8 C2 B6 104.1(4) . . . . ?
B3 B8 C2 B7 141.2(4) . . . . ?
B3 B8 C2 C1 37.3(3) . . . . ?
B3 B8 C2 C13 -105.7(4) . . . . ?
B3 B9 B10 B4 37.7(3) . . . . ?
B3 B9 B10 B5 0.3(4) . . . . ?
B3 B9 B10 B11 -63.2(4) . . . . ?
B3 B9 B10 B12 -101.1(4) . . . . ?
B3 B9 B12 B7 -0.7(5) . . . . ?
B3 B9 B12 B8 -37.2(3) . . . . ?
B3 B9 B12 B10 100.9(4) . . . . ?
B3 B9 B12 B11 63.0(4) . . . . ?
B3 C1 C2 B6 -143.8(3) . . . . ?
B3 C1 C2 B7 -105.7(3) . . . . ?
B3 C1 C2 B8 -38.0(3) . . . . ?
B3 C1 C2 C13 107.2(4) . . . . ?
B3 C1 C3 N1 -139.8(4) . . . . ?
B3 C1 C3 O1 40.3(5) . . . . ?
B3 C2 C13 C14 -129.5(4) . . . . ?
B4 B3 B8 B7 -61.6(4) . . . . ?
B4 B3 B8 B9 38.6(3) . . . . ?
B4 B3 B8 B12 2.0(4) . . . . ?
B4 B3 B8 C2 -96.4(3) . . . . ?
B4 B3 B9 B8 -137.3(3) . . . . ?
B4 B3 B9 B10 -37.7(3) . . . . ?
B4 B3 B9 B12 -100.2(4) . . . . ?
B4 B3 C1 B5 36.6(3) . . . . ?
B4 B3 C1 B6 104.7(3) . . . . ?
B4 B3 C1 C2 138.3(3) . . . . ?
B4 B3 C1 C3 -108.6(4) . . . . ?
B4 B3 C2 B6 -1.9(4) . . . . ?
B4 B3 C2 B7 65.1(4) . . . . ?
B4 B3 C2 B8 102.6(3) . . . . ?
B4 B3 C2 C1 -36.2(3) . . . . ?
B4 B3 C2 C13 -143.4(3) . . . . ?
B4 B5 B6 B7 -63.9(4) . . . . ?
B4 B5 B6 B11 -101.7(3) . . . . ?
B4 B5 B6 C1 34.1(3) . . . . ?
B4 B5 B6 C2 -0.9(4) . . . . ?
B4 B5 B10 B9 37.5(3) . . . . ?
B4 B5 B10 B11 139.1(4) . . . . ?
B4 B5 B10 B12 101.3(4) . . . . ?
B4 B5 B11 B6 99.7(3) . . . . ?
B4 B5 B11 B7 63.2(4) . . . . ?
B4 B5 B11 B10 -37.0(3) . . . . ?
B4 B5 B11 B12 -0.3(4) . . . . ?
B4 B5 C1 B3 -36.7(3) . . . . ?
B4 B5 C1 B6 -141.3(3) . . . . ?
B4 B5 C1 C2 -104.8(3) . . . . ?
B4 B5 C1 C3 106.5(4) . . . . ?
B4 B9 B10 B5 -37.5(3) . . . . ?
B4 B9 B10 B11 -101.0(3) . . . . ?
B4 B9 B10 B12 -138.9(3) . . . . ?
B4 B9 B12 B7 -64.7(4) . . . . ?
B4 B9 B12 B8 -101.3(3) . . . . ?
B4 B9 B12 B10 36.9(3) . . . . ?
B4 B9 B12 B11 -1.1(4) . . . . ?
B4 B10 B11 B5 36.7(3) . . . . ?
B4 B10 B11 B6 -2.4(5) . . . . ?
B4 B10 B11 B7 -64.8(4) . . . . ?
B4 B10 B11 B12 -101.4(4) . . . . ?
B4 B10 B12 B7 64.4(4) . . . . ?
B4 B10 B12 B8 0.7(4) . . . . ?
B4 B10 B12 B9 -36.9(3) . . . . ?
B4 B10 B12 B11 101.1(3) . . . . ?
B4 C1 C2 B3 39.4(3) . . . . ?
B4 C1 C2 B6 -104.5(3) . . . . ?
B4 C1 C2 B7 -66.3(4) . . . . ?
B4 C1 C2 B8 1.3(4) . . . . ?
B4 C1 C2 C13 146.5(3) . . . . ?
B4 C1 C3 N1 149.8(4) . . . . ?
B4 C1 C3 O1 -30.1(6) . . . . ?
B5 B4 B9 B3 -101.1(3) . . . . ?
B5 B4 B9 B8 -62.7(4) . . . . ?
B5 B4 B9 B10 37.1(3) . . . . ?
B5 B4 B9 B12 0.9(4) . . . . ?
B5 B4 B10 B9 -138.1(3) . . . . ?
B5 B4 B10 B11 -36.7(3) . . . . ?
B5 B4 B10 B12 -101.0(4) . . . . ?
B5 B4 C1 B3 141.6(3) . . . . ?
B5 B4 C1 B6 36.7(3) . . . . ?
B5 B4 C1 C2 102.1(3) . . . . ?
B5 B4 C1 C3 -112.3(4) . . . . ?
B5 B6 B7 B8 63.9(4) . . . . ?
B5 B6 B7 B11 -37.3(3) . . . . ?
B5 B6 B7 B12 0.8(4) . . . . ?
B5 B6 B7 C2 98.2(3) . . . . ?
B5 B6 B11 B7 138.9(4) . . . . ?
B5 B6 B11 B10 38.6(3) . . . . ?
B5 B6 B11 B12 100.6(4) . . . . ?
B5 B6 C1 B3 -105.0(3) . . . . ?
B5 B6 C1 B4 -36.8(3) . . . . ?
B5 B6 C1 C2 -139.7(3) . . . . ?
B5 B6 C1 C3 110.6(4) . . . . ?
B5 B6 C2 B3 1.8(4) . . . . ?
B5 B6 C2 B7 -103.4(3) . . . . ?
B5 B6 C2 B8 -65.6(4) . . . . ?
B5 B6 C2 C1 35.3(3) . . . . ?
B5 B6 C2 C13 142.9(3) . . . . ?
B5 B10 B11 B6 -39.1(3) . . . . ?
B5 B10 B11 B7 -101.5(3) . . . . ?
B5 B10 B11 B12 -138.1(3) . . . . ?
B5 B10 B12 B7 0.7(5) . . . . ?
B5 B10 B12 B8 -63.0(4) . . . . ?
B5 B10 B12 B9 -100.6(3) . . . . ?
B5 B10 B12 B11 37.5(3) . . . . ?
B5 B11 B12 B7 101.9(3) . . . . ?
B5 B11 B12 B8 64.6(4) . . . . ?
B5 B11 B12 B9 0.9(4) . . . . ?
B5 B11 B12 B10 -37.2(3) . . . . ?
B5 C1 C2 B3 106.4(3) . . . . ?
B5 C1 C2 B6 -37.5(3) . . . . ?
B5 C1 C2 B7 0.7(4) . . . . ?
B5 C1 C2 B8 68.3(4) . . . . ?
B5 C1 C2 C13 -146.5(3) . . . . ?
B5 C1 C3 N1 77.8(5) . . . . ?
B5 C1 C3 O1 -102.1(5) . . . . ?
B6 B5 B10 B4 -101.5(3) . . . . ?
B6 B5 B10 B9 -64.0(4) . . . . ?
B6 B5 B10 B11 37.6(3) . . . . ?
B6 B5 B10 B12 -0.2(4) . . . . ?
B6 B5 B11 B7 -36.5(3) . . . . ?
B6 B5 B11 B10 -136.7(4) . . . . ?
B6 B5 B11 B12 -100.1(4) . . . . ?
B6 B5 C1 B3 104.6(3) . . . . ?
B6 B5 C1 B4 141.3(3) . . . . ?
B6 B5 C1 C2 36.6(3) . . . . ?
B6 B5 C1 C3 -112.2(4) . . . . ?
B6 B7 B8 B3 -0.9(4) . . . . ?
B6 B7 B8 B9 -63.6(4) . . . . ?
B6 B7 B8 B12 -100.0(4) . . . . ?
B6 B7 B8 C2 34.8(3) . . . . ?
B6 B7 B11 B5 37.4(3) . . . . ?
B6 B7 B11 B10 100.8(3) . . . . ?
B6 B7 B11 B12 136.9(3) . . . . ?
B6 B7 B12 B8 100.2(3) . . . . ?
B6 B7 B12 B9 63.6(4) . . . . ?
B6 B7 B12 B10 -1.0(4) . . . . ?
B6 B7 B12 B11 -38.0(3) . . . . ?
B6 B7 C2 B3 -103.7(4) . . . . ?
B6 B7 C2 B8 -140.6(3) . . . . ?
B6 B7 C2 C1 -38.5(3) . . . . ?
B6 B7 C2 C13 106.6(4) . . . . ?
B6 B11 B12 B7 37.8(3) . . . . ?
B6 B11 B12 B8 0.5(4) . . . . ?
B6 B11 B12 B9 -63.2(4) . . . . ?
B6 B11 B12 B10 -101.3(4) . . . . ?
B6 C1 C2 B3 143.8(3) . . . . ?
B6 C1 C2 B7 38.2(3) . . . . ?
B6 C1 C2 B8 105.8(3) . . . . ?
B6 C1 C2 C13 -109.0(4) . . . . ?
B6 C1 C3 N1 3.7(5) . . . . ?
B6 C1 C3 O1 -176.2(4) . . . . ?
B6 C2 C13 C14 91.3(4) . . . . ?
B7 B6 B11 B5 -138.9(4) . . . . ?
B7 B6 B11 B10 -100.2(4) . . . . ?
B7 B6 B11 B12 -38.3(3) . . . . ?
B7 B6 C1 B3 -1.7(4) . . . . ?
B7 B6 C1 B4 66.5(4) . . . . ?
B7 B6 C1 B5 103.3(3) . . . . ?
B7 B6 C1 C2 -36.4(3) . . . . ?
B7 B6 C1 C3 -146.1(3) . . . . ?
B7 B6 C2 B3 105.2(3) . . . . ?
B7 B6 C2 B8 37.8(3) . . . . ?
B7 B6 C2 C1 138.7(3) . . . . ?
B7 B6 C2 C13 -113.7(4) . . . . ?
B7 B8 B9 B3 102.3(3) . . . . ?
B7 B8 B9 B4 63.9(4) . . . . ?
B7 B8 B9 B10 0.2(4) . . . . ?
B7 B8 B9 B12 -36.5(3) . . . . ?
B7 B8 B12 B9 139.3(3) . . . . ?
B7 B8 B12 B10 101.4(4) . . . . ?
B7 B8 B12 B11 37.3(3) . . . . ?
B7 B8 C2 B3 -141.2(4) . . . . ?
B7 B8 C2 B6 -37.1(3) . . . . ?
B7 B8 C2 C1 -103.9(3) . . . . ?
B7 B8 C2 C13 113.1(4) . . . . ?
B7 B11 B12 B8 -37.3(3) . . . . ?
B7 B11 B12 B9 -101.0(3) . . . . ?
B7 B11 B12 B10 -139.1(3) . . . . ?
B7 C2 C13 C14 19.2(5) . . . . ?
B8 B3 B4 Se2 -157.4(3) . . . . ?
B8 B3 B4 B5 61.1(4) . . . . ?
B8 B3 B4 B9 -38.5(3) . . . . ?
B8 B3 B4 B10 -1.6(4) . . . . ?
B8 B3 B4 C1 95.3(3) . . . . ?
B8 B3 B9 B4 137.3(3) . . . . ?
B8 B3 B9 B10 99.7(4) . . . . ?
B8 B3 B9 B12 37.1(3) . . . . ?
B8 B3 C1 B4 -103.5(3) . . . . ?
B8 B3 C1 B5 -66.9(4) . . . . ?
B8 B3 C1 B6 1.1(4) . . . . ?
B8 B3 C1 C2 34.8(3) . . . . ?
B8 B3 C1 C3 147.9(3) . . . . ?
B8 B3 C2 B6 -104.5(3) . . . . ?
B8 B3 C2 B7 -37.4(3) . . . . ?
B8 B3 C2 C1 -138.7(3) . . . . ?
B8 B3 C2 C13 114.0(4) . . . . ?
B8 B7 B11 B5 -62.2(4) . . . . ?
B8 B7 B11 B6 -99.6(3) . . . . ?
B8 B7 B11 B10 1.3(4) . . . . ?
B8 B7 B11 B12 37.3(3) . . . . ?
B8 B7 B12 B9 -36.6(3) . . . . ?
B8 B7 B12 B10 -101.2(4) . . . . ?
B8 B7 B12 B11 -138.2(3) . . . . ?
B8 B7 C2 B3 36.9(3) . . . . ?
B8 B7 C2 B6 140.6(3) . . . . ?
B8 B7 C2 C1 102.1(3) . . . . ?
B8 B7 C2 C13 -112.8(4) . . . . ?
B8 B9 B10 B4 101.6(3) . . . . ?
B8 B9 B10 B5 64.1(4) . . . . ?
B8 B9 B10 B11 0.6(4) . . . . ?
B8 B9 B10 B12 -37.3(3) . . . . ?
B8 B9 B12 B7 36.5(3) . . . . ?
B8 B9 B12 B10 138.2(3) . . . . ?
B8 B9 B12 B11 100.2(3) . . . . ?
B8 C2 C13 C14 -57.3(5) . . . . ?
B9 B3 B4 Se2 -118.9(3) . . . . ?
B9 B3 B4 B5 99.7(3) . . . . ?
B9 B3 B4 B10 36.9(3) . . . . ?
B9 B3 B4 C1 133.9(3) . . . . ?
B9 B3 B8 B7 -100.2(4) . . . . ?
B9 B3 B8 B12 -36.6(3) . . . . ?
B9 B3 B8 C2 -134.9(4) . . . . ?
B9 B3 C1 B4 -40.7(3) . . . . ?
B9 B3 C1 B5 -4.1(4) . . . . ?
B9 B3 C1 B6 64.0(4) . . . . ?
B9 B3 C1 C2 97.6(3) . . . . ?
B9 B3 C1 C3 -149.3(3) . . . . ?
B9 B3 C2 B6 -64.9(4) . . . . ?
B9 B3 C2 B7 2.1(5) . . . . ?
B9 B3 C2 B8 39.6(3) . . . . ?
B9 B3 C2 C1 -99.2(3) . . . . ?
B9 B3 C2 C13 153.6(3) . . . . ?
B9 B4 B5 Se3 -156.0(3) . . . . ?
B9 B4 B5 B6 61.8(4) . . . . ?
B9 B4 B5 B10 -37.2(3) . . . . ?
B9 B4 B5 B11 -0.3(4) . . . . ?
B9 B4 B5 C1 96.1(3) . . . . ?
B9 B4 B10 B5 138.1(3) . . . . ?
B9 B4 B10 B11 101.4(4) . . . . ?
B9 B4 B10 B12 37.1(3) . . . . ?
B9 B4 C1 B3 39.4(3) . . . . ?
B9 B4 C1 B5 -102.2(3) . . . . ?
B9 B4 C1 B6 -65.4(4) . . . . ?
B9 B4 C1 C2 -0.1(4) . . . . ?
B9 B4 C1 C3 145.6(3) . . . . ?
B9 B8 B12 B7 -139.3(3) . . . . ?
B9 B8 B12 B10 -37.9(3) . . . . ?
B9 B8 B12 B11 -102.1(4) . . . . ?
B9 B8 C2 B3 -39.2(3) . . . . ?
B9 B8 C2 B6 64.9(4) . . . . ?
B9 B8 C2 B7 102.0(4) . . . . ?
B9 B8 C2 C1 -1.9(4) . . . . ?
B9 B8 C2 C13 -145.0(3) . . . . ?
B9 B10 B11 B5 100.3(3) . . . . ?
B9 B10 B11 B6 61.3(4) . . . . ?
B9 B10 B11 B7 -1.2(4) . . . . ?
B9 B10 B11 B12 -37.8(3) . . . . ?
B9 B10 B12 B7 101.3(3) . . . . ?
B9 B10 B12 B8 37.6(3) . . . . ?
B9 B10 B12 B11 138.1(3) . . . . ?
B10 B4 B5 Se3 -118.8(3) . . . . ?
B10 B4 B5 B6 99.0(3) . . . . ?
B10 B4 B5 B11 36.9(3) . . . . ?
B10 B4 B5 C1 133.3(3) . . . . ?
B10 B4 B9 B3 -138.2(3) . . . . ?
B10 B4 B9 B8 -99.9(4) . . . . ?
B10 B4 B9 B12 -36.2(3) . . . . ?
B10 B4 C1 B3 101.2(4) . . . . ?
B10 B4 C1 B5 -40.4(3) . . . . ?
B10 B4 C1 B6 -3.7(4) . . . . ?
B10 B4 C1 C2 61.6(4) . . . . ?
B10 B4 C1 C3 -152.7(3) . . . . ?
B10 B5 B6 B7 -0.4(4) . . . . ?
B10 B5 B6 B11 -38.2(3) . . . . ?
B10 B5 B6 C1 97.6(3) . . . . ?
B10 B5 B6 C2 62.6(4) . . . . ?
B10 B5 B11 B6 136.7(4) . . . . ?
B10 B5 B11 B7 100.2(4) . . . . ?
B10 B5 B11 B12 36.7(3) . . . . ?
B10 B5 C1 B3 4.2(4) . . . . ?
B10 B5 C1 B4 40.9(3) . . . . ?
B10 B5 C1 B6 -100.4(3) . . . . ?
B10 B5 C1 C2 -63.8(4) . . . . ?
B10 B5 C1 C3 147.4(3) . . . . ?
B10 B9 B12 B7 -101.6(4) . . . . ?
B10 B9 B12 B8 -138.2(3) . . . . ?
B10 B9 B12 B11 -38.0(3) . . . . ?
B10 B11 B12 B7 139.1(3) . . . . ?
B10 B11 B12 B8 101.8(4) . . . . ?
B10 B11 B12 B9 38.1(3) . . . . ?
B11 B5 B6 B7 37.8(3) . . . . ?
B11 B5 B6 C1 135.8(3) . . . . ?
B11 B5 B6 C2 100.8(3) . . . . ?
B11 B5 B10 B4 -139.1(4) . . . . ?
B11 B5 B10 B9 -101.6(4) . . . . ?
B11 B5 B10 B12 -37.8(3) . . . . ?
B11 B5 C1 B3 66.5(4) . . . . ?
B11 B5 C1 B4 103.3(3) . . . . ?
B11 B5 C1 B6 -38.1(3) . . . . ?
B11 B5 C1 C2 -1.5(4) . . . . ?
B11 B5 C1 C3 -150.2(3) . . . . ?
B11 B6 B7 B8 101.2(3) . . . . ?
B11 B6 B7 B12 38.2(3) . . . . ?
B11 B6 B7 C2 135.5(3) . . . . ?
B11 B6 C1 B3 -66.0(4) . . . . ?
B11 B6 C1 B4 2.3(5) . . . . ?
B11 B6 C1 B5 39.1(3) . . . . ?
B11 B6 C1 C2 -100.7(3) . . . . ?
B11 B6 C1 C3 149.6(3) . . . . ?
B11 B6 C2 B3 65.1(4) . . . . ?
B11 B6 C2 B7 -40.1(3) . . . . ?
B11 B6 C2 B8 -2.3(4) . . . . ?
B11 B6 C2 C1 98.6(3) . . . . ?
B11 B6 C2 C13 -153.8(3) . . . . ?
B11 B7 B8 B3 61.9(4) . . . . ?
B11 B7 B8 B9 -0.9(4) . . . . ?
B11 B7 B8 B12 -37.3(3) . . . . ?
B11 B7 B8 C2 97.5(3) . . . . ?
B11 B7 B12 B8 138.2(3) . . . . ?
B11 B7 B12 B9 101.6(4) . . . . ?
B11 B7 B12 B10 37.0(3) . . . . ?
B11 B7 C2 B3 -64.8(4) . . . . ?
B11 B7 C2 B6 38.8(3) . . . . ?
B11 B7 C2 B8 -101.8(3) . . . . ?
B11 B7 C2 C1 0.4(4) . . . . ?
B11 B7 C2 C13 145.5(3) . . . . ?
B11 B10 B12 B7 -36.8(3) . . . . ?
B11 B10 B12 B8 -100.4(3) . . . . ?
B11 B10 B12 B9 -138.1(3) . . . . ?
B12 B7 B8 B3 99.2(4) . . . . ?
B12 B7 B8 B9 36.4(3) . . . . ?
B12 B7 B8 C2 134.8(4) . . . . ?
B12 B7 B11 B5 -99.5(4) . . . . ?
B12 B7 B11 B6 -136.9(3) . . . . ?
B12 B7 B11 B10 -36.0(3) . . . . ?
B12 B7 C2 B3 -2.5(5) . . . . ?
B12 B7 C2 B6 101.1(4) . . . . ?
B12 B7 C2 B8 -39.4(3) . . . . ?
B12 B7 C2 C1 62.7(4) . . . . ?
B12 B7 C2 C13 -152.2(3) . . . . ?
B12 B8 B9 B3 138.8(4) . . . . ?
B12 B8 B9 B4 100.4(4) . . . . ?
B12 B8 B9 B10 36.7(3) . . . . ?
B12 B8 C2 B3 -101.6(3) . . . . ?
B12 B8 C2 B6 2.6(4) . . . . ?
B12 B8 C2 B7 39.6(3) . . . . ?
B12 B8 C2 C1 -64.2(4) . . . . ?
B12 B8 C2 C13 152.7(3) . . . . ?
B12 B9 B10 B4 138.9(3) . . . . ?
B12 B9 B10 B5 101.4(4) . . . . ?
B12 B9 B10 B11 37.9(3) . . . . ?
B12 B10 B11 B5 138.1(3) . . . . ?
B12 B10 B11 B6 99.0(4) . . . . ?
B12 B10 B11 B7 36.6(3) . . . . ?
C1 B3 B4 Se2 107.3(3) . . . . ?
C1 B3 B4 B5 -34.2(3) . . . . ?
C1 B3 B4 B9 -133.9(3) . . . . ?
C1 B3 B4 B10 -96.9(3) . . . . ?
C1 B3 B8 B7 -0.1(4) . . . . ?
C1 B3 B8 B9 100.1(3) . . . . ?
C1 B3 B8 B12 63.5(4) . . . . ?
C1 B3 B8 C2 -34.9(3) . . . . ?
C1 B3 B9 B4 39.9(3) . . . . ?
C1 B3 B9 B8 -97.5(3) . . . . ?
C1 B3 B9 B10 2.2(4) . . . . ?
C1 B3 B9 B12 -60.3(4) . . . . ?
C1 B3 C2 B6 34.2(3) . . . . ?
C1 B3 C2 B7 101.3(4) . . . . ?
C1 B3 C2 B8 138.7(3) . . . . ?
C1 B3 C2 C13 -107.2(3) . . . . ?
C1 B4 B5 Se3 108.0(3) . . . . ?
C1 B4 B5 B6 -34.2(3) . . . . ?
C1 B4 B5 B10 -133.3(3) . . . . ?
C1 B4 B5 B11 -96.4(3) . . . . ?
C1 B4 B9 B3 -39.4(3) . . . . ?
C1 B4 B9 B8 -1.1(4) . . . . ?
C1 B4 B9 B10 98.8(3) . . . . ?
C1 B4 B9 B12 62.6(4) . . . . ?
C1 B4 B10 B5 40.3(3) . . . . ?
C1 B4 B10 B9 -97.8(3) . . . . ?
C1 B4 B10 B11 3.6(5) . . . . ?
C1 B4 B10 B12 -60.7(4) . . . . ?
C1 B5 B6 B7 -98.0(3) . . . . ?
C1 B5 B6 B11 -135.8(3) . . . . ?
C1 B5 B6 C2 -35.0(2) . . . . ?
C1 B5 B10 B4 -40.0(3) . . . . ?
C1 B5 B10 B9 -2.6(4) . . . . ?
C1 B5 B10 B11 99.1(3) . . . . ?
C1 B5 B10 B12 61.3(4) . . . . ?
C1 B5 B11 B6 38.2(3) . . . . ?
C1 B5 B11 B7 1.7(4) . . . . ?
C1 B5 B11 B10 -98.5(3) . . . . ?
C1 B5 B11 B12 -61.8(4) . . . . ?
C1 B6 B7 B8 1.5(4) . . . . ?
C1 B6 B7 B11 -99.7(3) . . . . ?
C1 B6 B7 B12 -61.5(4) . . . . ?
C1 B6 B7 C2 35.8(3) . . . . ?
C1 B6 B11 B5 -38.5(3) . . . . ?
C1 B6 B11 B7 100.4(4) . . . . ?
C1 B6 B11 B10 0.1(5) . . . . ?
C1 B6 B11 B12 62.1(4) . . . . ?
C1 B6 C2 B3 -33.5(3) . . . . ?
C1 B6 C2 B7 -138.7(3) . . . . ?
C1 B6 C2 B8 -100.9(3) . . . . ?
C1 B6 C2 C13 107.5(3) . . . . ?
C1 C2 C13 C14 162.2(3) . . . . ?
C2 B3 B4 Se2 142.7(3) . . . . ?
C2 B3 B4 B5 1.2(4) . . . . ?
C2 B3 B4 B9 -98.4(3) . . . . ?
C2 B3 B4 B10 -61.5(4) . . . . ?
C2 B3 B4 C1 35.4(2) . . . . ?
C2 B3 B8 B7 34.7(3) . . . . ?
C2 B3 B8 B9 134.9(4) . . . . ?
C2 B3 B8 B12 98.4(3) . . . . ?
C2 B3 B9 B4 99.4(3) . . . . ?
C2 B3 B9 B8 -37.9(3) . . . . ?
C2 B3 B9 B10 61.7(4) . . . . ?
C2 B3 B9 B12 -0.8(4) . . . . ?
C2 B3 C1 B4 -138.3(3) . . . . ?
C2 B3 C1 B5 -101.7(3) . . . . ?
C2 B3 C1 B6 -33.7(3) . . . . ?
C2 B3 C1 C3 113.1(3) . . . . ?
C2 B6 B7 B8 -34.3(3) . . . . ?
C2 B6 B7 B11 -135.5(3) . . . . ?
C2 B6 B7 B12 -97.3(3) . . . . ?
C2 B6 B11 B5 -99.6(3) . . . . ?
C2 B6 B11 B7 39.3(3) . . . . ?
C2 B6 B11 B10 -61.0(4) . . . . ?
C2 B6 B11 B12 1.0(4) . . . . ?
C2 B6 C1 B3 34.7(3) . . . . ?
C2 B6 C1 B4 102.9(3) . . . . ?
C2 B6 C1 B5 139.7(3) . . . . ?
C2 B6 C1 C3 -109.7(4) . . . . ?
C2 B7 B8 B3 -35.6(3) . . . . ?
C2 B7 B8 B9 -98.4(3) . . . . ?
C2 B7 B8 B12 -134.8(4) . . . . ?
C2 B7 B11 B5 -1.3(4) . . . . ?
C2 B7 B11 B6 -38.7(3) . . . . ?
C2 B7 B11 B10 62.2(4) . . . . ?
C2 B7 B11 B12 98.2(3) . . . . ?
C2 B7 B12 B8 38.5(3) . . . . ?
C2 B7 B12 B9 1.9(5) . . . . ?
C2 B7 B12 B10 -62.7(4) . . . . ?
C2 B7 B12 B11 -99.7(4) . . . . ?
C2 B8 B9 B3 40.3(3) . . . . ?
C2 B8 B9 B4 1.8(4) . . . . ?
C2 B8 B9 B10 -61.8(4) . . . . ?
C2 B8 B9 B12 -98.6(4) . . . . ?
C2 B8 B12 B7 -39.1(3) . . . . ?
C2 B8 B12 B9 100.2(3) . . . . ?
C2 B8 B12 B10 62.3(4) . . . . ?
C2 B8 B12 B11 -1.8(4) . . . . ?
C2 C1 C3 N1 -67.7(5) . . . . ?
C2 C1 C3 O1 112.4(5) . . . . ?
C2 C13 C14 C15 -93.0(5) . . . . ?
C2 C13 C14 C19 89.0(5) . . . . ?
C3 N1 C4 C5 -1.1(7) . . . . ?
C3 N1 C4 C9 -179.9(4) . . . . ?
C3 C1 C2 B3 -104.9(4) . . . . ?
C3 C1 C2 B6 111.3(4) . . . . ?
C3 C1 C2 B7 149.4(3) . . . . ?
C3 C1 C2 B8 -142.9(3) . . . . ?
C3 C1 C2 C13 2.3(5) . . . . ?
C4 N1 C3 O1 -2.9(7) . . . . ?
C4 N1 C3 C1 177.2(4) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C5 C4 C9 N2 -179.1(4) . . . . ?
C5 C4 C9 C8 -1.7(7) . . . . ?
C5 C6 C7 C8 0.0(10) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C6 C7 C8 C12 -179.5(6) . . . . ?
C7 C8 C9 N2 178.1(5) . . . . ?
C7 C8 C9 C4 0.9(7) . . . . ?
C7 C8 C12 C11 -178.7(6) . . . . ?
C9 N2 C10 C11 -0.1(8) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C9 C8 C12 C11 1.9(8) . . . . ?
C10 N2 C9 C4 178.8(4) . . . . ?
C10 N2 C9 C8 1.6(7) . . . . ?
C10 C11 C12 C8 -0.6(10) . . . . ?
C12 C8 C9 N2 -2.4(7) . . . . ?
C12 C8 C9 C4 -179.6(5) . . . . ?
C13 C14 C15 C16 -178.5(4) . . . . ?
C13 C14 C19 C18 -179.4(4) . . . . ?
C14 C15 C16 C17 -3.0(9) . . . . ?
C15 C14 C19 C18 2.6(7) . . . . ?
C15 C16 C17 C18 4.4(11) . . . . ?
C16 C17 C18 C19 -2.4(11) . . . . ?
C17 C18 C19 C14 -1.3(9) . . . . ?
C19 C14 C15 C16 -0.5(7) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C20 C25 C24 0.6(7) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C22 C23 C24 C25 -0.6(9) . . . . ?
C23 C24 C25 C20 0.1(8) . . . . ?
C25 C20 C21 C22 -0.7(7) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C26 C31 C30 -2.2(8) . . . . ?
C27 C28 C29 C30 -2.6(10) . . . . ?
C28 C29 C30 C31 1.9(11) . . . . ?
C29 C30 C31 C26 0.5(9) . . . . ?
C31 C26 C27 C28 1.5(7) . . . . ?
C32 C33 C34 C35 1.9(9) . . . . ?
C33 C32 C37 C36 -0.3(7) . . . . ?
C33 C34 C35 C36 -1.0(9) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C35 C36 C37 C32 1.2(8) . . . . ?
C37 C32 C33 C34 -1.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1167_0m
_database_code_depnum_ccdc_archive 'CCDC 2404024'
loop_
_audit_author_name
_audit_author_address
'Ju-You Lu'
;Hainan University
China
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 B10 N2 O S4'
_chemical_formula_sum            'C36 H34 B10 N2 O S4'
_chemical_formula_weight         746.99
_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'
S S 0.1246 0.1234 '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                   8.9233(3)
_cell_length_b                   11.5131(3)
_cell_length_c                   18.9832(7)
_cell_angle_alpha                96.8420(10)
_cell_angle_beta                 101.5360(10)
_cell_angle_gamma                102.5380(10)
_cell_volume                     1838.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.7350.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21677
_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         26.397
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4690
_reflns_number_total             7492
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.044
_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)+(0.0453P)²+0.6969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 N2-H2
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C21(H21), C16(H16), C18(H18), C19(H19), C17(H17), C20(H20), C23(H23),
 C29(H29), C34(H34), C33(H33), C12(H12), C6(H6), C27(H27), C11(H11), C9(H9),
 C30(H30), C31(H31), C32(H32), C5(H5A), C24(H24), C10(H10), C3(H3A), C4(H4A),
 C25(H25), C26(H26)
3.b Boron cage BH refined with riding coordinates:
 C2(H2A), B3(H3), B4(H4), B5(H5), B9(H9A), B10(H10A), B11(H11A)
;
_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
S2 S 0.50047(11) 0.47856(7) 0.15584(4) 0.0287(2) Uani 1 1 d . . . . .
S1 S 0.49800(10) 0.79302(7) 0.20691(4) 0.0296(2) Uani 1 1 d . . . . .
S3 S 0.23957(10) 0.30217(7) 0.26165(5) 0.0308(2) Uani 1 1 d . . . . .
S4 S 0.10235(10) 0.52098(8) 0.36776(5) 0.0333(2) Uani 1 1 d . . . . .
O1 O 0.1490(3) 0.6781(2) 0.22051(12) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.1354(3) 0.4898(2) 0.16224(14) 0.0259(6) Uani 1 1 d D . . . .
N1 N 0.0336(3) 0.2695(2) 0.08522(14) 0.0289(7) Uani 1 1 d . . . . .
C008 C 0.1968(4) 0.5876(3) 0.21463(17) 0.0247(7) Uani 1 1 d . . . . .
C13 C -0.0026(4) 0.4691(3) 0.10600(16) 0.0221(7) Uani 1 1 d . . . . .
C15 C -0.1956(4) 0.3154(3) 0.01112(16) 0.0262(7) Uani 1 1 d . . . . .
C14 C -0.0545(4) 0.3488(3) 0.06617(16) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.5733(4) 0.3467(3) 0.16034(17) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.3977(4) 0.6932(3) 0.33789(16) 0.0242(7) Uani 1 1 d . . . . .
H2A H 0.329365 0.764130 0.337669 0.029 Uiso 1 1 calc R U . . .
C00E C 0.3426(4) 0.5784(3) 0.27090(16) 0.0220(7) Uani 1 1 d . . . . .
C8 C 0.7239(4) 0.3519(3) 0.19937(17) 0.0301(8) Uani 1 1 d . . . . .
H8 H 0.789792 0.426765 0.226139 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6977(4) 0.8369(3) 0.19871(18) 0.0312(8) Uani 1 1 d . . . . .
C21 C -0.0867(4) 0.5517(3) 0.08936(17) 0.0283(8) Uani 1 1 d . . . . .
H21 H -0.052780 0.631631 0.116062 0.034 Uiso 1 1 calc R U . . .
C16 C -0.2463(4) 0.1934(3) -0.02339(18) 0.0323(8) Uani 1 1 d . . . . .
H16 H -0.339534 0.166795 -0.061350 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3120(4) 0.2076(3) 0.32075(17) 0.0289(8) Uani 1 1 d . . . . .
C18 C -0.0212(4) 0.1562(3) 0.05250(18) 0.0337(8) Uani 1 1 d . . . . .
H18 H 0.037529 0.099762 0.066726 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2779(4) 0.4042(3) -0.00592(18) 0.0311(8) Uani 1 1 d . . . . .
H19 H -0.370680 0.384023 -0.044188 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1078(4) 0.6487(3) 0.43312(18) 0.0276(8) Uani 1 1 d . . . . .
C17 C -0.1606(4) 0.1140(3) -0.00189(19) 0.0379(9) Uani 1 1 d . . . . .
H17 H -0.195013 0.031169 -0.023558 0.045 Uiso 1 1 calc R U . . .
C20 C -0.2245(4) 0.5182(3) 0.03230(17) 0.0311(8) Uani 1 1 d . . . . .
H20 H -0.281165 0.576973 0.020435 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2602(5) 0.1944(3) 0.38399(18) 0.0373(9) Uani 1 1 d . . . . .
H23 H 0.192596 0.241342 0.398421 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1400(4) 0.6416(3) 0.50669(19) 0.0350(9) Uani 1 1 d . . . . .
H29 H 0.163372 0.570806 0.522383 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7283(5) 0.8140(3) 0.1303(2) 0.0378(9) Uani 1 1 d . . . . .
H34 H 0.645288 0.770533 0.090132 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0760(4) 0.7520(3) 0.4100(2) 0.0356(9) Uani 1 1 d . . . . .
H33 H 0.056379 0.757426 0.359619 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4811(4) 0.2386(3) 0.11902(19) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.377971 0.234071 0.091558 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8201(5) 0.9012(3) 0.2561(2) 0.0434(10) Uani 1 1 d . . . . .
H6 H 0.800562 0.920210 0.303017 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4111(5) 0.1392(3) 0.3000(2) 0.0399(9) Uani 1 1 d . . . . .
H27 H 0.448379 0.148470 0.256948 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5406(5) 0.1364(3) 0.1179(2) 0.0481(11) Uani 1 1 d . . . . .
H11 H 0.478047 0.062152 0.088953 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7789(5) 0.2484(3) 0.1995(2) 0.0401(9) Uani 1 1 d . . . . .
H9 H 0.880101 0.251447 0.228504 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1381(5) 0.7383(3) 0.5574(2) 0.0446(10) Uani 1 1 d . . . . .
H30 H 0.159825 0.733884 0.607969 0.053 Uiso 1 1 calc R U . . .
B6 B 0.3771(4) 0.4506(3) 0.30334(19) 0.0237(8) Uani 1 1 d . . . . .
B3 B 0.5955(4) 0.7374(3) 0.36966(19) 0.0253(8) Uani 1 1 d . . . . .
H3 H 0.664149 0.832700 0.392330 0.030 Uiso 1 1 calc R U . . .
B4 B 0.6682(4) 0.6340(3) 0.31620(19) 0.0247(8) Uani 1 1 d . . . . .
H4 H 0.787255 0.660053 0.303728 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1046(5) 0.8405(3) 0.5344(2) 0.0505(11) Uani 1 1 d . . . . .
H31 H 0.103270 0.906632 0.569120 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0729(5) 0.8477(3) 0.4611(2) 0.0482(11) Uani 1 1 d . . . . .
H32 H 0.048877 0.918422 0.445579 0.058 Uiso 1 1 calc R U . . .
B5 B 0.5866(5) 0.4855(3) 0.33338(19) 0.0258(9) Uani 1 1 d . . . . .
H5 H 0.652467 0.413137 0.331654 0.031 Uiso 1 1 calc R U . . .
B1 B 0.5131(4) 0.6905(3) 0.27362(19) 0.0243(8) Uani 1 1 d . . . . .
B7 B 0.5049(4) 0.5329(3) 0.2522(2) 0.0246(8) Uani 1 1 d . . . . .
C5 C 0.9716(5) 0.9382(4) 0.2454(2) 0.0551(12) Uani 1 1 d . . . . .
H5A H 1.056069 0.979498 0.285491 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3066(6) 0.1134(3) 0.4259(2) 0.0577(14) Uani 1 1 d . . . . .
H24 H 0.272065 0.105287 0.469638 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6877(5) 0.1416(3) 0.1581(2) 0.0463(10) Uani 1 1 d . . . . .
H10 H 0.726790 0.071152 0.157201 0.056 Uiso 1 1 calc R U . . .
B9 B 0.4667(4) 0.4995(3) 0.39707(19) 0.0243(8) Uani 1 1 d . . . . .
H9A H 0.454061 0.436351 0.437278 0.029 Uiso 1 1 calc R U . . .
B8 B 0.3057(5) 0.5560(3) 0.3579(2) 0.0266(9) Uani 1 1 d . . . . .
B10 B 0.6456(5) 0.6121(3) 0.40598(19) 0.0268(9) Uani 1 1 d . . . . .
H10A H 0.750226 0.623200 0.452281 0.032 Uiso 1 1 calc R U . . .
B11 B 0.4733(5) 0.6563(3) 0.4189(2) 0.0275(9) Uani 1 1 d . . . . .
H11A H 0.463390 0.698858 0.473457 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8780(5) 0.8539(3) 0.1203(2) 0.0500(11) Uani 1 1 d . . . . .
H3A H 0.897527 0.838627 0.073090 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9997(5) 0.9156(4) 0.1780(3) 0.0541(11) Uani 1 1 d . . . . .
H4A H 1.103071 0.942386 0.170807 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4026(6) 0.0441(4) 0.4050(2) 0.0649(15) Uani 1 1 d . . . . .
H25 H 0.432487 -0.012912 0.433755 0.078 Uiso 1 1 calc R U . . .
C26 C 0.4552(5) 0.0569(3) 0.3429(2) 0.0561(12) Uani 1 1 d . . . . .
H26 H 0.522473 0.009321 0.328928 0.067 Uiso 1 1 calc R U . . .
H2 H 0.178(3) 0.428(2) 0.1593(15) 0.022(8) Uiso 1 1 d 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
S2 C7 1.781(3) . ?
S2 B7 1.851(4) . ?
S1 C1 1.787(4) . ?
S1 B1 1.836(4) . ?
S3 C22 1.780(3) . ?
S3 B6 1.852(4) . ?
S4 C28 1.793(3) . ?
S4 B8 1.824(4) . ?
O1 C008 1.210(4) . ?
N2 C008 1.343(4) . ?
N2 C13 1.414(4) . ?
N2 H2 0.884(17) . ?
N1 C14 1.363(4) . ?
N1 C18 1.317(4) . ?
C008 C00E 1.541(4) . ?
C13 C14 1.427(4) . ?
C13 C21 1.361(4) . ?
C15 C14 1.412(4) . ?
C15 C16 1.412(4) . ?
C15 C19 1.414(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.380(4) . ?
C2 H2A 1.1200 . ?
C2 C00E 1.635(4) . ?
C2 B3 1.688(5) . ?
C2 B1 1.749(5) . ?
C2 B8 1.738(5) . ?
C2 B11 1.693(5) . ?
C00E B6 1.726(4) . ?
C00E B1 1.756(5) . ?
C00E B7 1.729(5) . ?
C00E B8 1.785(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C1 C34 1.386(5) . ?
C1 C6 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.413(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C22 C23 1.383(5) . ?
C22 C27 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.356(4) . ?
C28 C29 1.384(5) . ?
C28 C33 1.381(5) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C3 1.374(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.365(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(5) . ?
B6 B5 1.782(5) . ?
B6 B7 1.826(6) . ?
B6 B9 1.766(5) . ?
B6 B8 1.804(5) . ?
B3 H3 1.1200 . ?
B3 B4 1.783(5) . ?
B3 B1 1.793(5) . ?
B3 B10 1.775(5) . ?
B3 B11 1.763(6) . ?
B4 H4 1.1200 . ?
B4 B5 1.801(5) . ?
B4 B1 1.749(5) . ?
B4 B7 1.781(5) . ?
B4 B10 1.796(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
B5 H5 1.1200 . ?
B5 B7 1.769(5) . ?
B5 B9 1.783(5) . ?
B5 B10 1.788(5) . ?
B1 B7 1.793(5) . ?
C5 H5A 0.9500 . ?
C5 C4 1.358(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(6) . ?
C10 H10 0.9500 . ?
B9 H9A 1.1200 . ?
B9 B8 1.770(5) . ?
B9 B10 1.789(5) . ?
B9 B11 1.789(5) . ?
B8 B11 1.775(5) . ?
B10 H10A 1.1200 . ?
B10 B11 1.772(6) . ?
B11 H11A 1.1200 . ?
C3 H3A 0.9500 . ?
C3 C4 1.374(6) . ?
C4 H4A 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.365(6) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S2 B7 103.30(15) . . ?
C1 S1 B1 101.54(16) . . ?
C22 S3 B6 101.06(15) . . ?
C28 S4 B8 100.75(16) . . ?
C008 N2 C13 127.0(3) . . ?
C008 N2 H2 122.6(19) . . ?
C13 N2 H2 110.4(19) . . ?
C18 N1 C14 117.5(3) . . ?
O1 C008 N2 126.4(3) . . ?
O1 C008 C00E 119.5(3) . . ?
N2 C008 C00E 114.1(3) . . ?
N2 C13 C14 114.3(3) . . ?
C21 C13 N2 125.7(3) . . ?
C21 C13 C14 119.9(3) . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 C19 118.9(3) . . ?
C16 C15 C19 124.0(3) . . ?
N1 C14 C13 117.6(3) . . ?
N1 C14 C15 122.8(3) . . ?
C15 C14 C13 119.6(3) . . ?
C8 C7 S2 121.7(3) . . ?
C12 C7 S2 118.6(3) . . ?
C12 C7 C8 119.5(3) . . ?
C00E C2 H2A 119.2 . . ?
C00E C2 B3 112.7(2) . . ?
C00E C2 B1 62.41(19) . . ?
C00E C2 B8 63.8(2) . . ?
C00E C2 B11 112.9(2) . . ?
B3 C2 H2A 118.2 . . ?
B3 C2 B1 62.9(2) . . ?
B3 C2 B8 115.7(2) . . ?
B3 C2 B11 62.9(2) . . ?
B1 C2 H2A 116.2 . . ?
B8 C2 H2A 115.8 . . ?
B8 C2 B1 117.8(2) . . ?
B11 C2 H2A 118.4 . . ?
B11 C2 B1 115.6(3) . . ?
B11 C2 B8 62.3(2) . . ?
C008 C00E C2 111.2(2) . . ?
C008 C00E B6 127.1(3) . . ?
C008 C00E B1 113.2(2) . . ?
C008 C00E B7 126.5(3) . . ?
C008 C00E B8 114.1(3) . . ?
C2 C00E B6 109.8(2) . . ?
C2 C00E B1 62.0(2) . . ?
C2 C00E B7 110.5(2) . . ?
C2 C00E B8 60.89(19) . . ?
B6 C00E B1 114.9(2) . . ?
B6 C00E B7 63.8(2) . . ?
B6 C00E B8 61.8(2) . . ?
B1 C00E B8 115.0(2) . . ?
B7 C00E B1 61.9(2) . . ?
B7 C00E B8 114.8(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C34 C1 S1 118.2(3) . . ?
C6 C1 S1 122.8(3) . . ?
C6 C1 C34 118.7(4) . . ?
C13 C21 H21 120.1 . . ?
C13 C21 C20 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C23 C22 S3 120.5(3) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 S3 119.4(3) . . ?
N1 C18 H18 118.1 . . ?
N1 C18 C17 123.9(3) . . ?
C17 C18 H18 118.1 . . ?
C15 C19 H19 120.0 . . ?
C20 C19 C15 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C29 C28 S4 119.4(3) . . ?
C33 C28 S4 120.2(3) . . ?
C33 C28 C29 120.4(3) . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C1 C34 H34 119.8 . . ?
C3 C34 C1 120.3(4) . . ?
C3 C34 H34 119.8 . . ?
C28 C33 H33 120.3 . . ?
C28 C33 C32 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C22 C27 H27 120.4 . . ?
C22 C27 C26 119.1(4) . . ?
C26 C27 H27 120.4 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C00E B6 S3 119.2(2) . . ?
C00E B6 B5 103.4(2) . . ?
C00E B6 B7 58.17(19) . . ?
C00E B6 B9 105.1(2) . . ?
C00E B6 B8 60.72(19) . . ?
B5 B6 S3 128.2(2) . . ?
B5 B6 B7 58.7(2) . . ?
B5 B6 B8 108.1(2) . . ?
B7 B6 S3 121.0(2) . . ?
B9 B6 S3 126.1(2) . . ?
B9 B6 B5 60.3(2) . . ?
B9 B6 B7 107.6(3) . . ?
B9 B6 B8 59.4(2) . . ?
B8 B6 S3 117.6(2) . . ?
B8 B6 B7 109.3(2) . . ?
C2 B3 H3 124.8 . . ?
C2 B3 B4 104.2(2) . . ?
C2 B3 B1 60.2(2) . . ?
C2 B3 B10 104.3(3) . . ?
C2 B3 B11 58.7(2) . . ?
B4 B3 H3 122.7 . . ?
B4 B3 B1 58.58(19) . . ?
B1 B3 H3 120.8 . . ?
B10 B3 H3 122.4 . . ?
B10 B3 B4 60.7(2) . . ?
B10 B3 B1 108.1(3) . . ?
B11 B3 H3 120.5 . . ?
B11 B3 B4 108.9(3) . . ?
B11 B3 B1 109.9(3) . . ?
B11 B3 B10 60.1(2) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 106.9(3) . . ?
B3 B4 B10 59.4(2) . . ?
B5 B4 H4 122.5 . . ?
B1 B4 B3 61.0(2) . . ?
B1 B4 H4 120.4 . . ?
B1 B4 B5 108.4(3) . . ?
B1 B4 B7 61.0(2) . . ?
B1 B4 B10 109.1(3) . . ?
B7 B4 B3 108.5(3) . . ?
B7 B4 H4 121.6 . . ?
B7 B4 B5 59.2(2) . . ?
B7 B4 B10 107.6(3) . . ?
B10 B4 H4 121.9 . . ?
B10 B4 B5 59.6(2) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
B6 B5 B4 109.0(2) . . ?
B6 B5 H5 121.2 . . ?
B6 B5 B9 59.4(2) . . ?
B6 B5 B10 107.9(3) . . ?
B4 B5 H5 121.5 . . ?
B7 B5 B6 61.9(2) . . ?
B7 B5 B4 59.8(2) . . ?
B7 B5 H5 120.6 . . ?
B7 B5 B9 109.3(3) . . ?
B7 B5 B10 108.5(3) . . ?
B9 B5 B4 108.4(3) . . ?
B9 B5 H5 121.5 . . ?
B9 B5 B10 60.1(2) . . ?
B10 B5 B4 60.0(2) . . ?
B10 B5 H5 121.9 . . ?
C2 B1 S1 117.8(2) . . ?
C2 B1 C00E 55.62(18) . . ?
C2 B1 B3 56.92(19) . . ?
C2 B1 B4 103.1(2) . . ?
C2 B1 B7 102.6(3) . . ?
C00E B1 S1 117.2(2) . . ?
C00E B1 B3 102.5(3) . . ?
C00E B1 B7 58.30(19) . . ?
B3 B1 S1 124.9(2) . . ?
B3 B1 B7 107.6(3) . . ?
B4 B1 S1 133.0(3) . . ?
B4 B1 C00E 104.2(2) . . ?
B4 B1 B3 60.4(2) . . ?
B4 B1 B7 60.4(2) . . ?
B7 B1 S1 125.2(2) . . ?
C00E B7 S2 117.9(2) . . ?
C00E B7 B6 58.01(19) . . ?
C00E B7 B4 104.0(2) . . ?
C00E B7 B5 103.8(3) . . ?
C00E B7 B1 59.77(19) . . ?
B6 B7 S2 123.1(2) . . ?
B4 B7 S2 125.5(3) . . ?
B4 B7 B6 107.9(2) . . ?
B4 B7 B1 58.60(19) . . ?
B5 B7 S2 130.7(2) . . ?
B5 B7 B6 59.4(2) . . ?
B5 B7 B4 61.0(2) . . ?
B5 B7 B1 107.9(2) . . ?
B1 B7 S2 115.0(2) . . ?
B1 B7 B6 108.3(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
B6 B9 B5 60.3(2) . . ?
B6 B9 H9A 121.0 . . ?
B6 B9 B8 61.3(2) . . ?
B6 B9 B10 108.6(3) . . ?
B6 B9 B11 108.1(2) . . ?
B5 B9 H9A 121.5 . . ?
B5 B9 B10 60.1(2) . . ?
B5 B9 B11 107.4(3) . . ?
B8 B9 B5 109.5(3) . . ?
B8 B9 H9A 120.6 . . ?
B8 B9 B10 108.6(3) . . ?
B8 B9 B11 59.8(2) . . ?
B10 B9 H9A 121.7 . . ?
B10 B9 B11 59.4(2) . . ?
B11 B9 H9A 122.5 . . ?
C2 B8 S4 123.0(2) . . ?
C2 B8 C00E 55.29(18) . . ?
C2 B8 B6 101.9(3) . . ?
C2 B8 B9 103.0(3) . . ?
C2 B8 B11 57.6(2) . . ?
C00E B8 S4 118.9(2) . . ?
C00E B8 B6 57.48(19) . . ?
B6 B8 S4 121.2(2) . . ?
B9 B8 S4 129.9(3) . . ?
B9 B8 C00E 102.5(3) . . ?
B9 B8 B6 59.2(2) . . ?
B9 B8 B11 60.6(2) . . ?
B11 B8 S4 127.8(3) . . ?
B11 B8 C00E 102.4(3) . . ?
B11 B8 B6 107.1(3) . . ?
B3 B10 B4 59.9(2) . . ?
B3 B10 B5 107.8(2) . . ?
B3 B10 B9 108.0(3) . . ?
B3 B10 H10A 122.0 . . ?
B4 B10 H10A 121.5 . . ?
B5 B10 B4 60.3(2) . . ?
B5 B10 B9 59.8(2) . . ?
B5 B10 H10A 121.8 . . ?
B9 B10 B4 108.4(2) . . ?
B9 B10 H10A 121.5 . . ?
B11 B10 B3 59.6(2) . . ?
B11 B10 B4 107.9(3) . . ?
B11 B10 B5 107.9(3) . . ?
B11 B10 B9 60.3(2) . . ?
B11 B10 H10A 121.9 . . ?
C2 B11 B3 58.4(2) . . ?
C2 B11 B9 104.0(2) . . ?
C2 B11 B8 60.1(2) . . ?
C2 B11 B10 104.1(3) . . ?
C2 B11 H11A 125.2 . . ?
B3 B11 B9 108.5(3) . . ?
B3 B11 B8 110.1(3) . . ?
B3 B11 B10 60.2(2) . . ?
B3 B11 H11A 120.7 . . ?
B9 B11 H11A 122.8 . . ?
B8 B11 B9 59.6(2) . . ?
B8 B11 H11A 120.1 . . ?
B10 B11 B9 60.3(2) . . ?
B10 B11 B8 109.1(3) . . ?
B10 B11 H11A 122.2 . . ?
C34 C3 H3A 119.7 . . ?
C34 C3 C4 120.5(4) . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C7 C8 C9 -177.6(3) . . . . ?
S2 C7 C12 C11 175.6(3) . . . . ?
S1 C1 C34 C3 175.3(3) . . . . ?
S1 C1 C6 C5 -176.6(3) . . . . ?
S1 B1 B7 S2 6.2(4) . . . . ?
S1 B1 B7 C00E -102.8(3) . . . . ?
S1 B1 B7 B6 -135.8(3) . . . . ?
S1 B1 B7 B4 124.0(3) . . . . ?
S1 B1 B7 B5 161.4(3) . . . . ?
S3 C22 C23 C24 174.5(3) . . . . ?
S3 C22 C27 C26 -173.9(3) . . . . ?
S3 B6 B5 B4 145.0(3) . . . . ?
S3 B6 B5 B7 106.7(3) . . . . ?
S3 B6 B5 B9 -114.4(3) . . . . ?
S3 B6 B5 B10 -151.4(3) . . . . ?
S3 B6 B7 S2 2.6(4) . . . . ?
S3 B6 B7 C00E 107.2(3) . . . . ?
S3 B6 B7 B4 -157.1(2) . . . . ?
S3 B6 B7 B5 -118.7(3) . . . . ?
S3 B6 B7 B1 140.9(2) . . . . ?
S3 B6 B9 B5 117.8(3) . . . . ?
S3 B6 B9 B8 -103.6(3) . . . . ?
S3 B6 B9 B10 154.9(3) . . . . ?
S3 B6 B9 B11 -142.1(3) . . . . ?
S3 B6 B8 S4 -3.2(4) . . . . ?
S3 B6 B8 C2 -144.3(2) . . . . ?
S3 B6 B8 C00E -109.7(3) . . . . ?
S3 B6 B8 B9 117.6(3) . . . . ?
S3 B6 B8 B11 156.3(2) . . . . ?
S4 C28 C29 C30 -177.4(3) . . . . ?
S4 C28 C33 C32 176.8(3) . . . . ?
S4 B8 B11 C2 -108.9(3) . . . . ?
S4 B8 B11 B3 -140.2(3) . . . . ?
S4 B8 B11 B9 119.6(3) . . . . ?
S4 B8 B11 B10 155.4(3) . . . . ?
O1 C008 C00E C2 7.0(4) . . . . ?
O1 C008 C00E B6 145.4(3) . . . . ?
O1 C008 C00E B1 -60.6(4) . . . . ?
O1 C008 C00E B7 -131.9(3) . . . . ?
O1 C008 C00E B8 73.5(4) . . . . ?
N2 C008 C00E C2 -173.3(3) . . . . ?
N2 C008 C00E B6 -34.9(4) . . . . ?
N2 C008 C00E B1 119.1(3) . . . . ?
N2 C008 C00E B7 47.8(4) . . . . ?
N2 C008 C00E B8 -106.8(3) . . . . ?
N2 C13 C14 N1 -1.1(4) . . . . ?
N2 C13 C14 C15 176.8(3) . . . . ?
N2 C13 C21 C20 -179.0(3) . . . . ?
N1 C18 C17 C16 0.3(6) . . . . ?
C008 N2 C13 C14 -169.4(3) . . . . ?
C008 N2 C13 C21 9.1(6) . . . . ?
C008 C00E B6 S3 7.0(4) . . . . ?
C008 C00E B6 B5 156.5(3) . . . . ?
C008 C00E B6 B7 117.4(3) . . . . ?
C008 C00E B6 B9 -141.1(3) . . . . ?
C008 C00E B6 B8 -100.1(3) . . . . ?
C008 C00E B1 S1 -4.0(4) . . . . ?
C008 C00E B1 C2 102.5(3) . . . . ?
C008 C00E B1 B3 136.5(3) . . . . ?
C008 C00E B1 B4 -161.2(2) . . . . ?
C008 C00E B1 B7 -120.3(3) . . . . ?
C008 C00E B7 S2 -4.8(4) . . . . ?
C008 C00E B7 B6 -118.2(3) . . . . ?
C008 C00E B7 B4 139.2(3) . . . . ?
C008 C00E B7 B5 -157.8(3) . . . . ?
C008 C00E B7 B1 99.3(3) . . . . ?
C008 C00E B8 S4 10.2(4) . . . . ?
C008 C00E B8 C2 -101.7(3) . . . . ?
C008 C00E B8 B6 120.7(3) . . . . ?
C008 C00E B8 B9 161.0(2) . . . . ?
C008 C00E B8 B11 -136.8(3) . . . . ?
C13 N2 C008 O1 -4.3(6) . . . . ?
C13 N2 C008 C00E 176.1(3) . . . . ?
C13 C21 C20 C19 1.3(5) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
C15 C19 C20 C21 0.3(5) . . . . ?
C14 N1 C18 C17 2.2(5) . . . . ?
C14 C13 C21 C20 -0.5(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C14 C15 C19 C20 -2.6(5) . . . . ?
C7 S2 B7 C00E -135.5(2) . . . . ?
C7 S2 B7 B6 -67.2(3) . . . . ?
C7 S2 B7 B4 88.9(3) . . . . ?
C7 S2 B7 B5 8.8(4) . . . . ?
C7 S2 B7 B1 156.9(2) . . . . ?
C7 C8 C9 C10 3.4(5) . . . . ?
C7 C12 C11 C10 1.0(6) . . . . ?
C2 C00E B6 S3 145.9(2) . . . . ?
C2 C00E B6 B5 -64.6(3) . . . . ?
C2 C00E B6 B7 -103.7(3) . . . . ?
C2 C00E B6 B9 -2.2(3) . . . . ?
C2 C00E B6 B8 38.8(2) . . . . ?
C2 C00E B1 S1 -106.5(3) . . . . ?
C2 C00E B1 B3 34.0(2) . . . . ?
C2 C00E B1 B4 96.3(3) . . . . ?
C2 C00E B1 B7 137.2(2) . . . . ?
C2 C00E B7 S2 -144.0(2) . . . . ?
C2 C00E B7 B6 102.6(3) . . . . ?
C2 C00E B7 B4 0.1(3) . . . . ?
C2 C00E B7 B5 63.1(3) . . . . ?
C2 C00E B7 B1 -39.8(2) . . . . ?
C2 C00E B8 S4 111.9(3) . . . . ?
C2 C00E B8 B6 -137.6(3) . . . . ?
C2 C00E B8 B9 -97.3(3) . . . . ?
C2 C00E B8 B11 -35.0(2) . . . . ?
C2 B3 B4 B5 -61.1(3) . . . . ?
C2 B3 B4 B1 41.0(2) . . . . ?
C2 B3 B4 B7 1.3(3) . . . . ?
C2 B3 B4 B10 -98.6(3) . . . . ?
C2 B3 B1 S1 103.0(3) . . . . ?
C2 B3 B1 C00E -33.5(2) . . . . ?
C2 B3 B1 B4 -132.9(3) . . . . ?
C2 B3 B1 B7 -93.8(3) . . . . ?
C2 B3 B10 B4 98.5(3) . . . . ?
C2 B3 B10 B5 60.4(3) . . . . ?
C2 B3 B10 B9 -2.7(3) . . . . ?
C2 B3 B10 B11 -40.2(2) . . . . ?
C2 B3 B11 B9 95.4(3) . . . . ?
C2 B3 B11 B8 31.9(2) . . . . ?
C2 B3 B11 B10 133.0(3) . . . . ?
C2 B1 B7 S2 144.2(2) . . . . ?
C2 B1 B7 C00E 35.1(2) . . . . ?
C2 B1 B7 B6 2.1(3) . . . . ?
C2 B1 B7 B4 -98.1(3) . . . . ?
C2 B1 B7 B5 -60.7(3) . . . . ?
C2 B8 B11 B3 -31.3(2) . . . . ?
C2 B8 B11 B9 -131.4(3) . . . . ?
C2 B8 B11 B10 -95.7(3) . . . . ?
C00E C2 B3 B4 -1.3(3) . . . . ?
C00E C2 B3 B1 38.8(2) . . . . ?
C00E C2 B3 B10 -64.1(3) . . . . ?
C00E C2 B3 B11 -105.0(3) . . . . ?
C00E C2 B1 S1 105.4(3) . . . . ?
C00E C2 B1 B3 -139.3(3) . . . . ?
C00E C2 B1 B4 -98.4(2) . . . . ?
C00E C2 B1 B7 -36.4(2) . . . . ?
C00E C2 B8 S4 -104.6(3) . . . . ?
C00E C2 B8 B6 35.6(2) . . . . ?
C00E C2 B8 B9 96.3(3) . . . . ?
C00E C2 B8 B11 138.4(3) . . . . ?
C00E C2 B11 B3 104.8(3) . . . . ?
C00E C2 B11 B9 1.5(4) . . . . ?
C00E C2 B11 B8 -40.3(3) . . . . ?
C00E C2 B11 B10 63.8(3) . . . . ?
C00E B6 B5 B4 -0.6(3) . . . . ?
C00E B6 B5 B7 -38.9(2) . . . . ?
C00E B6 B5 B9 100.0(2) . . . . ?
C00E B6 B5 B10 63.0(3) . . . . ?
C00E B6 B7 S2 -104.6(3) . . . . ?
C00E B6 B7 B4 95.6(2) . . . . ?
C00E B6 B7 B5 134.1(2) . . . . ?
C00E B6 B7 B1 33.7(2) . . . . ?
C00E B6 B9 B5 -97.0(3) . . . . ?
C00E B6 B9 B8 41.6(2) . . . . ?
C00E B6 B9 B10 -59.9(3) . . . . ?
C00E B6 B9 B11 3.0(3) . . . . ?
C00E B6 B8 S4 106.5(3) . . . . ?
C00E B6 B8 C2 -34.5(2) . . . . ?
C00E B6 B8 B9 -132.7(3) . . . . ?
C00E B6 B8 B11 -94.0(3) . . . . ?
C00E B1 B7 S2 109.1(2) . . . . ?
C00E B1 B7 B6 -33.0(2) . . . . ?
C00E B1 B7 B4 -133.2(3) . . . . ?
C00E B1 B7 B5 -95.8(3) . . . . ?
C00E B8 B11 C2 34.0(2) . . . . ?
C00E B8 B11 B3 2.7(3) . . . . ?
C00E B8 B11 B9 -97.5(3) . . . . ?
C00E B8 B11 B10 -61.7(3) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C1 S1 B1 C2 142.8(2) . . . . ?
C1 S1 B1 C00E -153.7(2) . . . . ?
C1 S1 B1 B3 75.4(3) . . . . ?
C1 S1 B1 B4 -4.7(3) . . . . ?
C1 S1 B1 B7 -84.9(3) . . . . ?
C1 C34 C3 C4 0.8(6) . . . . ?
C1 C6 C5 C4 2.6(6) . . . . ?
C21 C13 C14 N1 -179.7(3) . . . . ?
C21 C13 C14 C15 -1.9(5) . . . . ?
C16 C15 C14 N1 1.5(5) . . . . ?
C16 C15 C14 C13 -176.2(3) . . . . ?
C16 C15 C19 C20 177.0(3) . . . . ?
C22 S3 B6 C00E -173.0(3) . . . . ?
C22 S3 B6 B5 46.0(3) . . . . ?
C22 S3 B6 B7 118.6(3) . . . . ?
C22 S3 B6 B9 -32.2(3) . . . . ?
C22 S3 B6 B8 -103.0(3) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C22 C27 C26 C25 -0.4(6) . . . . ?
C18 N1 C14 C13 174.6(3) . . . . ?
C18 N1 C14 C15 -3.1(5) . . . . ?
C19 C15 C14 N1 -178.9(3) . . . . ?
C19 C15 C14 C13 3.4(5) . . . . ?
C19 C15 C16 C17 -178.5(4) . . . . ?
C28 S4 B8 C2 -52.5(3) . . . . ?
C28 S4 B8 C00E -117.9(2) . . . . ?
C28 S4 B8 B6 174.6(3) . . . . ?
C28 S4 B8 B9 100.5(3) . . . . ?
C28 S4 B8 B11 19.8(3) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C28 C33 C32 C31 1.3(6) . . . . ?
C23 C22 C27 C26 0.8(5) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C29 C28 C33 C32 -1.5(5) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C34 C1 C6 C5 -2.2(5) . . . . ?
C34 C3 C4 C5 -0.5(6) . . . . ?
C33 C28 C29 C30 0.9(5) . . . . ?
C12 C7 C8 C9 -2.9(5) . . . . ?
C12 C11 C10 C9 -0.5(6) . . . . ?
C6 C1 C34 C3 0.6(5) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
B6 S3 C22 C23 86.5(3) . . . . ?
B6 S3 C22 C27 -98.8(3) . . . . ?
B6 C00E B1 S1 153.4(2) . . . . ?
B6 C00E B1 C2 -100.1(3) . . . . ?
B6 C00E B1 B3 -66.1(3) . . . . ?
B6 C00E B1 B4 -3.8(3) . . . . ?
B6 C00E B1 B7 37.0(2) . . . . ?
B6 C00E B7 S2 113.4(3) . . . . ?
B6 C00E B7 B4 -102.6(3) . . . . ?
B6 C00E B7 B5 -39.5(2) . . . . ?
B6 C00E B7 B1 -142.5(2) . . . . ?
B6 C00E B8 S4 -110.5(3) . . . . ?
B6 C00E B8 C2 137.6(3) . . . . ?
B6 C00E B8 B9 40.3(2) . . . . ?
B6 C00E B8 B11 102.5(3) . . . . ?
B6 B5 B7 S2 -109.1(3) . . . . ?
B6 B5 B7 C00E 38.9(2) . . . . ?
B6 B5 B7 B4 137.4(3) . . . . ?
B6 B5 B7 B1 101.1(3) . . . . ?
B6 B5 B9 B8 -38.0(2) . . . . ?
B6 B5 B9 B10 -138.7(3) . . . . ?
B6 B5 B9 B11 -101.4(3) . . . . ?
B6 B5 B10 B3 -64.2(3) . . . . ?
B6 B5 B10 B4 -102.0(3) . . . . ?
B6 B5 B10 B9 36.6(2) . . . . ?
B6 B5 B10 B11 -1.2(3) . . . . ?
B6 B9 B8 S4 106.8(3) . . . . ?
B6 B9 B8 C2 -96.2(3) . . . . ?
B6 B9 B8 C00E -39.4(2) . . . . ?
B6 B9 B8 B11 -136.7(3) . . . . ?
B6 B9 B10 B3 63.4(3) . . . . ?
B6 B9 B10 B4 0.0(3) . . . . ?
B6 B9 B10 B5 -37.2(2) . . . . ?
B6 B9 B10 B11 100.6(3) . . . . ?
B6 B9 B11 C2 -2.8(3) . . . . ?
B6 B9 B11 B3 -63.7(3) . . . . ?
B6 B9 B11 B8 39.3(3) . . . . ?
B6 B9 B11 B10 -101.3(3) . . . . ?
B6 B8 B11 C2 93.4(3) . . . . ?
B6 B8 B11 B3 62.1(3) . . . . ?
B6 B8 B11 B9 -38.0(2) . . . . ?
B6 B8 B11 B10 -2.3(3) . . . . ?
B3 C2 C00E C008 -144.9(3) . . . . ?
B3 C2 C00E B6 69.3(3) . . . . ?
B3 C2 C00E B1 -39.0(3) . . . . ?
B3 C2 C00E B7 0.8(3) . . . . ?
B3 C2 C00E B8 108.5(3) . . . . ?
B3 C2 B1 S1 -115.3(3) . . . . ?
B3 C2 B1 C00E 139.3(3) . . . . ?
B3 C2 B1 B4 40.8(2) . . . . ?
B3 C2 B1 B7 102.9(3) . . . . ?
B3 C2 B8 S4 151.4(2) . . . . ?
B3 C2 B8 C00E -104.0(3) . . . . ?
B3 C2 B8 B6 -68.4(3) . . . . ?
B3 C2 B8 B9 -7.6(3) . . . . ?
B3 C2 B8 B11 34.4(3) . . . . ?
B3 C2 B11 B9 -103.3(3) . . . . ?
B3 C2 B11 B8 -145.1(3) . . . . ?
B3 C2 B11 B10 -40.9(2) . . . . ?
B3 B4 B5 B6 62.7(3) . . . . ?
B3 B4 B5 B7 101.9(3) . . . . ?
B3 B4 B5 B9 -0.3(3) . . . . ?
B3 B4 B5 B10 -37.4(2) . . . . ?
B3 B4 B1 S1 111.7(3) . . . . ?
B3 B4 B1 C2 -39.1(2) . . . . ?
B3 B4 B1 C00E -96.4(3) . . . . ?
B3 B4 B1 B7 -136.3(3) . . . . ?
B3 B4 B7 S2 139.6(3) . . . . ?
B3 B4 B7 C00E -0.9(3) . . . . ?
B3 B4 B7 B6 -61.3(3) . . . . ?
B3 B4 B7 B5 -99.1(3) . . . . ?
B3 B4 B7 B1 39.6(2) . . . . ?
B3 B4 B10 B5 137.5(3) . . . . ?
B3 B4 B10 B9 100.6(3) . . . . ?
B3 B4 B10 B11 36.8(2) . . . . ?
B3 B1 B7 S2 -156.9(2) . . . . ?
B3 B1 B7 C00E 94.0(3) . . . . ?
B3 B1 B7 B6 61.1(3) . . . . ?
B3 B1 B7 B4 -39.1(3) . . . . ?
B3 B1 B7 B5 -1.8(4) . . . . ?
B3 B10 B11 C2 40.0(2) . . . . ?
B3 B10 B11 B9 138.3(3) . . . . ?
B3 B10 B11 B8 102.8(3) . . . . ?
B4 B3 B1 S1 -124.1(3) . . . . ?
B4 B3 B1 C2 132.9(3) . . . . ?
B4 B3 B1 C00E 99.4(3) . . . . ?
B4 B3 B1 B7 39.1(3) . . . . ?
B4 B3 B10 B5 -38.0(3) . . . . ?
B4 B3 B10 B9 -101.2(3) . . . . ?
B4 B3 B10 B11 -138.7(3) . . . . ?
B4 B3 B11 C2 -95.5(3) . . . . ?
B4 B3 B11 B9 -0.1(3) . . . . ?
B4 B3 B11 B8 -63.6(3) . . . . ?
B4 B3 B11 B10 37.5(2) . . . . ?
B4 B5 B7 S2 113.5(4) . . . . ?
B4 B5 B7 C00E -98.6(3) . . . . ?
B4 B5 B7 B6 -137.4(3) . . . . ?
B4 B5 B7 B1 -36.3(2) . . . . ?
B4 B5 B9 B6 101.6(3) . . . . ?
B4 B5 B9 B8 63.6(3) . . . . ?
B4 B5 B9 B10 -37.1(2) . . . . ?
B4 B5 B9 B11 0.2(3) . . . . ?
B4 B5 B10 B3 37.8(2) . . . . ?
B4 B5 B10 B9 138.7(3) . . . . ?
B4 B5 B10 B11 100.8(3) . . . . ?
B4 B1 B7 S2 -117.8(3) . . . . ?
B4 B1 B7 C00E 133.2(3) . . . . ?
B4 B1 B7 B6 100.2(3) . . . . ?
B4 B1 B7 B5 37.4(3) . . . . ?
B4 B10 B11 C2 3.1(3) . . . . ?
B4 B10 B11 B3 -36.9(2) . . . . ?
B4 B10 B11 B9 101.4(3) . . . . ?
B4 B10 B11 B8 65.9(3) . . . . ?
B5 B6 B7 S2 121.3(3) . . . . ?
B5 B6 B7 C00E -134.1(2) . . . . ?
B5 B6 B7 B4 -38.4(2) . . . . ?
B5 B6 B7 B1 -100.4(3) . . . . ?
B5 B6 B9 B8 138.6(3) . . . . ?
B5 B6 B9 B10 37.1(2) . . . . ?
B5 B6 B9 B11 100.0(3) . . . . ?
B5 B6 B8 S4 -157.9(2) . . . . ?
B5 B6 B8 C2 61.0(3) . . . . ?
B5 B6 B8 C00E 95.5(3) . . . . ?
B5 B6 B8 B9 -37.2(2) . . . . ?
B5 B6 B8 B11 1.5(3) . . . . ?
B5 B4 B1 S1 -148.8(3) . . . . ?
B5 B4 B1 C2 60.5(3) . . . . ?
B5 B4 B1 C00E 3.1(3) . . . . ?
B5 B4 B1 B3 99.6(3) . . . . ?
B5 B4 B1 B7 -36.7(2) . . . . ?
B5 B4 B7 S2 -121.4(3) . . . . ?
B5 B4 B7 C00E 98.2(3) . . . . ?
B5 B4 B7 B6 37.7(2) . . . . ?
B5 B4 B7 B1 138.7(3) . . . . ?
B5 B4 B10 B3 -137.5(3) . . . . ?
B5 B4 B10 B9 -37.0(2) . . . . ?
B5 B4 B10 B11 -100.8(3) . . . . ?
B5 B9 B8 S4 144.3(3) . . . . ?
B5 B9 B8 C2 -58.7(3) . . . . ?
B5 B9 B8 C00E -1.9(3) . . . . ?
B5 B9 B8 B6 37.5(2) . . . . ?
B5 B9 B8 B11 -99.2(3) . . . . ?
B5 B9 B10 B3 100.6(3) . . . . ?
B5 B9 B10 B4 37.2(2) . . . . ?
B5 B9 B10 B11 137.7(3) . . . . ?
B5 B9 B11 C2 60.8(3) . . . . ?
B5 B9 B11 B3 -0.1(3) . . . . ?
B5 B9 B11 B8 102.9(3) . . . . ?
B5 B9 B11 B10 -37.6(2) . . . . ?
B5 B10 B11 C2 -60.6(3) . . . . ?
B5 B10 B11 B3 -100.6(3) . . . . ?
B5 B10 B11 B9 37.6(2) . . . . ?
B5 B10 B11 B8 2.2(3) . . . . ?
B1 S1 C1 C34 121.7(3) . . . . ?
B1 S1 C1 C6 -63.8(3) . . . . ?
B1 C2 C00E C008 -105.9(3) . . . . ?
B1 C2 C00E B6 108.3(3) . . . . ?
B1 C2 C00E B7 39.8(2) . . . . ?
B1 C2 C00E B8 147.5(2) . . . . ?
B1 C2 B3 B4 -40.1(2) . . . . ?
B1 C2 B3 B10 -102.9(3) . . . . ?
B1 C2 B3 B11 -143.8(3) . . . . ?
B1 C2 B8 S4 -137.2(3) . . . . ?
B1 C2 B8 C00E -32.5(2) . . . . ?
B1 C2 B8 B6 3.0(3) . . . . ?
B1 C2 B8 B9 63.8(3) . . . . ?
B1 C2 B8 B11 105.9(3) . . . . ?
B1 C2 B11 B3 35.6(3) . . . . ?
B1 C2 B11 B9 -67.7(3) . . . . ?
B1 C2 B11 B8 -109.5(3) . . . . ?
B1 C2 B11 B10 -5.3(3) . . . . ?
B1 C00E B6 S3 -146.7(2) . . . . ?
B1 C00E B6 B5 2.8(3) . . . . ?
B1 C00E B6 B7 -36.3(2) . . . . ?
B1 C00E B6 B9 65.3(3) . . . . ?
B1 C00E B6 B8 106.2(3) . . . . ?
B1 C00E B7 S2 -104.1(3) . . . . ?
B1 C00E B7 B6 142.5(2) . . . . ?
B1 C00E B7 B4 39.9(2) . . . . ?
B1 C00E B7 B5 102.9(3) . . . . ?
B1 C00E B8 S4 143.4(2) . . . . ?
B1 C00E B8 C2 31.5(2) . . . . ?
B1 C00E B8 B6 -106.1(3) . . . . ?
B1 C00E B8 B9 -65.8(3) . . . . ?
B1 C00E B8 B11 -3.5(3) . . . . ?
B1 B3 B4 B5 -102.1(3) . . . . ?
B1 B3 B4 B7 -39.6(2) . . . . ?
B1 B3 B4 B10 -139.6(3) . . . . ?
B1 B3 B10 B4 35.6(2) . . . . ?
B1 B3 B10 B5 -2.4(4) . . . . ?
B1 B3 B10 B9 -65.6(3) . . . . ?
B1 B3 B10 B11 -103.1(3) . . . . ?
B1 B3 B11 C2 -33.0(2) . . . . ?
B1 B3 B11 B9 62.4(3) . . . . ?
B1 B3 B11 B8 -1.1(4) . . . . ?
B1 B3 B11 B10 99.9(3) . . . . ?
B1 B4 B5 B6 -1.6(3) . . . . ?
B1 B4 B5 B7 37.5(2) . . . . ?
B1 B4 B5 B9 -64.7(3) . . . . ?
B1 B4 B5 B10 -101.8(3) . . . . ?
B1 B4 B7 S2 99.9(3) . . . . ?
B1 B4 B7 C00E -40.5(2) . . . . ?
B1 B4 B7 B6 -101.0(3) . . . . ?
B1 B4 B7 B5 -138.7(3) . . . . ?
B1 B4 B10 B3 -36.9(2) . . . . ?
B1 B4 B10 B5 100.7(3) . . . . ?
B1 B4 B10 B9 63.7(3) . . . . ?
B1 B4 B10 B11 -0.1(3) . . . . ?
B7 S2 C7 C8 -61.7(3) . . . . ?
B7 S2 C7 C12 123.5(3) . . . . ?
B7 C00E B6 S3 -110.3(3) . . . . ?
B7 C00E B6 B5 39.1(2) . . . . ?
B7 C00E B6 B9 101.6(3) . . . . ?
B7 C00E B6 B8 142.5(2) . . . . ?
B7 C00E B1 S1 116.3(3) . . . . ?
B7 C00E B1 C2 -137.2(2) . . . . ?
B7 C00E B1 B3 -103.1(3) . . . . ?
B7 C00E B1 B4 -40.9(2) . . . . ?
B7 C00E B8 S4 -147.5(2) . . . . ?
B7 C00E B8 C2 100.6(3) . . . . ?
B7 C00E B8 B6 -37.0(2) . . . . ?
B7 C00E B8 B9 3.3(3) . . . . ?
B7 C00E B8 B11 65.6(3) . . . . ?
B7 B6 B5 B4 38.2(2) . . . . ?
B7 B6 B5 B9 138.8(3) . . . . ?
B7 B6 B5 B10 101.9(3) . . . . ?
B7 B6 B9 B5 -36.2(2) . . . . ?
B7 B6 B9 B8 102.4(3) . . . . ?
B7 B6 B9 B10 0.9(3) . . . . ?
B7 B6 B9 B11 63.9(3) . . . . ?
B7 B6 B8 S4 139.7(2) . . . . ?
B7 B6 B8 C2 -1.3(3) . . . . ?
B7 B6 B8 C00E 33.2(2) . . . . ?
B7 B6 B8 B9 -99.5(3) . . . . ?
B7 B6 B8 B11 -60.8(3) . . . . ?
B7 B4 B5 B6 -39.1(2) . . . . ?
B7 B4 B5 B9 -102.2(3) . . . . ?
B7 B4 B5 B10 -139.3(3) . . . . ?
B7 B4 B1 S1 -112.1(3) . . . . ?
B7 B4 B1 C2 97.2(3) . . . . ?
B7 B4 B1 C00E 39.8(2) . . . . ?
B7 B4 B1 B3 136.3(3) . . . . ?
B7 B4 B10 B3 -101.5(3) . . . . ?
B7 B4 B10 B5 36.0(2) . . . . ?
B7 B4 B10 B9 -1.0(3) . . . . ?
B7 B4 B10 B11 -64.8(3) . . . . ?
B7 B5 B9 B6 38.0(2) . . . . ?
B7 B5 B9 B8 0.0(3) . . . . ?
B7 B5 B9 B10 -100.7(3) . . . . ?
B7 B5 B9 B11 -63.4(3) . . . . ?
B7 B5 B10 B3 1.3(4) . . . . ?
B7 B5 B10 B4 -36.5(3) . . . . ?
B7 B5 B10 B9 102.2(3) . . . . ?
B7 B5 B10 B11 64.3(3) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
B9 B6 B5 B4 -100.6(3) . . . . ?
B9 B6 B5 B7 -138.8(3) . . . . ?
B9 B6 B5 B10 -37.0(2) . . . . ?
B9 B6 B7 S2 158.2(2) . . . . ?
B9 B6 B7 C00E -97.2(3) . . . . ?
B9 B6 B7 B4 -1.5(3) . . . . ?
B9 B6 B7 B5 36.9(2) . . . . ?
B9 B6 B7 B1 -63.5(3) . . . . ?
B9 B6 B8 S4 -120.8(3) . . . . ?
B9 B6 B8 C2 98.2(3) . . . . ?
B9 B6 B8 C00E 132.7(3) . . . . ?
B9 B6 B8 B11 38.7(2) . . . . ?
B9 B5 B7 S2 -146.0(3) . . . . ?
B9 B5 B7 C00E 1.9(3) . . . . ?
B9 B5 B7 B6 -36.9(2) . . . . ?
B9 B5 B7 B4 100.5(3) . . . . ?
B9 B5 B7 B1 64.2(3) . . . . ?
B9 B5 B10 B3 -100.8(3) . . . . ?
B9 B5 B10 B4 -138.7(3) . . . . ?
B9 B5 B10 B11 -37.9(2) . . . . ?
B9 B8 B11 C2 131.4(3) . . . . ?
B9 B8 B11 B3 100.1(3) . . . . ?
B9 B8 B11 B10 35.8(3) . . . . ?
B9 B10 B11 C2 -98.2(3) . . . . ?
B9 B10 B11 B3 -138.3(3) . . . . ?
B9 B10 B11 B8 -35.5(2) . . . . ?
B8 S4 C28 C29 -92.6(3) . . . . ?
B8 S4 C28 C33 89.1(3) . . . . ?
B8 C2 C00E C008 106.6(3) . . . . ?
B8 C2 C00E B6 -39.2(2) . . . . ?
B8 C2 C00E B1 -147.5(2) . . . . ?
B8 C2 C00E B7 -107.7(3) . . . . ?
B8 C2 B3 B4 69.5(3) . . . . ?
B8 C2 B3 B1 109.6(3) . . . . ?
B8 C2 B3 B10 6.7(3) . . . . ?
B8 C2 B3 B11 -34.2(3) . . . . ?
B8 C2 B1 S1 138.4(2) . . . . ?
B8 C2 B1 C00E 33.0(2) . . . . ?
B8 C2 B1 B3 -106.3(3) . . . . ?
B8 C2 B1 B4 -65.4(3) . . . . ?
B8 C2 B1 B7 -3.4(3) . . . . ?
B8 C2 B11 B3 145.1(3) . . . . ?
B8 C2 B11 B9 41.8(2) . . . . ?
B8 C2 B11 B10 104.1(3) . . . . ?
B8 C00E B6 S3 107.1(3) . . . . ?
B8 C00E B6 B5 -103.4(3) . . . . ?
B8 C00E B6 B7 -142.5(2) . . . . ?
B8 C00E B6 B9 -41.0(2) . . . . ?
B8 C00E B1 S1 -137.6(2) . . . . ?
B8 C00E B1 C2 -31.1(2) . . . . ?
B8 C00E B1 B3 2.9(3) . . . . ?
B8 C00E B1 B4 65.2(3) . . . . ?
B8 C00E B1 B7 106.0(3) . . . . ?
B8 C00E B7 S2 149.6(2) . . . . ?
B8 C00E B7 B6 36.2(2) . . . . ?
B8 C00E B7 B4 -66.4(3) . . . . ?
B8 C00E B7 B5 -3.4(3) . . . . ?
B8 C00E B7 B1 -106.3(3) . . . . ?
B8 B6 B5 B4 -63.8(3) . . . . ?
B8 B6 B5 B7 -102.0(3) . . . . ?
B8 B6 B5 B9 36.8(2) . . . . ?
B8 B6 B5 B10 -0.2(3) . . . . ?
B8 B6 B7 S2 -138.8(2) . . . . ?
B8 B6 B7 C00E -34.2(2) . . . . ?
B8 B6 B7 B4 61.5(3) . . . . ?
B8 B6 B7 B5 99.9(3) . . . . ?
B8 B6 B7 B1 -0.5(3) . . . . ?
B8 B6 B9 B5 -138.6(3) . . . . ?
B8 B6 B9 B10 -101.5(3) . . . . ?
B8 B6 B9 B11 -38.6(3) . . . . ?
B8 B9 B10 B3 -1.7(3) . . . . ?
B8 B9 B10 B4 -65.1(3) . . . . ?
B8 B9 B10 B5 -102.3(3) . . . . ?
B8 B9 B10 B11 35.4(2) . . . . ?
B8 B9 B11 C2 -42.0(2) . . . . ?
B8 B9 B11 B3 -103.0(3) . . . . ?
B8 B9 B11 B10 -140.5(3) . . . . ?
B10 B3 B4 B5 37.5(2) . . . . ?
B10 B3 B4 B1 139.6(3) . . . . ?
B10 B3 B4 B7 99.9(3) . . . . ?
B10 B3 B1 S1 -160.6(3) . . . . ?
B10 B3 B1 C2 96.4(3) . . . . ?
B10 B3 B1 C00E 63.0(3) . . . . ?
B10 B3 B1 B4 -36.5(3) . . . . ?
B10 B3 B1 B7 2.6(4) . . . . ?
B10 B3 B11 C2 -133.0(3) . . . . ?
B10 B3 B11 B9 -37.6(2) . . . . ?
B10 B3 B11 B8 -101.0(3) . . . . ?
B10 B4 B5 B6 100.2(3) . . . . ?
B10 B4 B5 B7 139.3(3) . . . . ?
B10 B4 B5 B9 37.1(2) . . . . ?
B10 B4 B1 S1 147.9(3) . . . . ?
B10 B4 B1 C2 -2.8(3) . . . . ?
B10 B4 B1 C00E -60.2(3) . . . . ?
B10 B4 B1 B3 36.2(2) . . . . ?
B10 B4 B1 B7 -100.0(3) . . . . ?
B10 B4 B7 S2 -157.6(2) . . . . ?
B10 B4 B7 C00E 62.0(3) . . . . ?
B10 B4 B7 B6 1.5(3) . . . . ?
B10 B4 B7 B5 -36.2(2) . . . . ?
B10 B4 B7 B1 102.5(3) . . . . ?
B10 B5 B7 S2 150.0(3) . . . . ?
B10 B5 B7 C00E -62.0(3) . . . . ?
B10 B5 B7 B6 -100.8(3) . . . . ?
B10 B5 B7 B4 36.6(3) . . . . ?
B10 B5 B7 B1 0.3(4) . . . . ?
B10 B5 B9 B6 138.7(3) . . . . ?
B10 B5 B9 B8 100.7(3) . . . . ?
B10 B5 B9 B11 37.3(2) . . . . ?
B10 B9 B8 S4 -151.7(3) . . . . ?
B10 B9 B8 C2 5.3(3) . . . . ?
B10 B9 B8 C00E 62.1(3) . . . . ?
B10 B9 B8 B6 101.5(3) . . . . ?
B10 B9 B8 B11 -35.3(2) . . . . ?
B10 B9 B11 C2 98.5(3) . . . . ?
B10 B9 B11 B3 37.5(2) . . . . ?
B10 B9 B11 B8 140.5(3) . . . . ?
B11 C2 C00E C008 146.2(3) . . . . ?
B11 C2 C00E B6 0.4(4) . . . . ?
B11 C2 C00E B1 -107.9(3) . . . . ?
B11 C2 C00E B7 -68.1(3) . . . . ?
B11 C2 C00E B8 39.6(3) . . . . ?
B11 C2 B3 B4 103.7(3) . . . . ?
B11 C2 B3 B1 143.8(3) . . . . ?
B11 C2 B3 B10 40.9(2) . . . . ?
B11 C2 B1 S1 -150.9(2) . . . . ?
B11 C2 B1 C00E 103.7(3) . . . . ?
B11 C2 B1 B3 -35.6(3) . . . . ?
B11 C2 B1 B4 5.3(3) . . . . ?
B11 C2 B1 B7 67.3(3) . . . . ?
B11 C2 B8 S4 117.0(3) . . . . ?
B11 C2 B8 C00E -138.4(3) . . . . ?
B11 C2 B8 B6 -102.9(3) . . . . ?
B11 C2 B8 B9 -42.1(2) . . . . ?
B11 B3 B4 B5 0.3(3) . . . . ?
B11 B3 B4 B1 102.3(3) . . . . ?
B11 B3 B4 B7 62.7(3) . . . . ?
B11 B3 B4 B10 -37.2(2) . . . . ?
B11 B3 B1 S1 135.4(3) . . . . ?
B11 B3 B1 C2 32.4(2) . . . . ?
B11 B3 B1 C00E -1.0(3) . . . . ?
B11 B3 B1 B4 -100.5(3) . . . . ?
B11 B3 B1 B7 -61.4(3) . . . . ?
B11 B3 B10 B4 138.7(3) . . . . ?
B11 B3 B10 B5 100.6(3) . . . . ?
B11 B3 B10 B9 37.5(2) . . . . ?
B11 B9 B8 S4 -116.5(3) . . . . ?
B11 B9 B8 C2 40.5(2) . . . . ?
B11 B9 B8 C00E 97.3(3) . . . . ?
B11 B9 B8 B6 136.7(3) . . . . ?
B11 B9 B10 B3 -37.1(2) . . . . ?
B11 B9 B10 B4 -100.5(3) . . . . ?
B11 B9 B10 B5 -137.7(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
