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

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

data_A_b
_audit_block_doi                 10.5517/ccdc.csd.cc28w27h
_database_code_depnum_ccdc_archive 'CCDC 2111386'
loop_
_audit_author_name
_audit_author_address
'Zhaojin Wang'
;YCIT
China
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-01-28 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            'C80 H68 B20 F12 N4'
_chemical_formula_weight         1529.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.9655(9)
_cell_length_b                   13.7759(10)
_cell_length_c                   16.4271(12)
_cell_angle_alpha                75.949(4)
_cell_angle_beta                 70.772(4)
_cell_angle_gamma                64.736(3)
_cell_volume                     2295.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9146
_cell_measurement_theta_min      3.5735
_cell_measurement_theta_max      63.1507

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45815
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         64.089
_diffrn_reflns_theta_full        64.089
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7430
_reflns_number_gt                5414
_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.
 
 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.
;

_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2450P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7430
_refine_ls_number_parameters     580
_refine_ls_number_restraints     831
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2754
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_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
N1 N -0.5682(2) -0.33094(19) -1.58556(15) 0.0753(7) Uani 1 1 d . U . . .
N2 N -0.79849(18) -0.57945(15) -1.10555(12) 0.0566(6) Uani 1 1 d . U . . .
C1 C -0.9191(2) -0.13065(19) -1.19943(15) 0.0566(6) Uani 1 1 d . U . . .
C2 C -0.8697(2) -0.07482(18) -1.30546(15) 0.0572(6) Uani 1 1 d . U . . .
C3 C -0.7910(2) -0.14768(19) -1.37577(15) 0.0575(6) Uani 1 1 d . U . . .
C4 C -0.6615(2) -0.2105(2) -1.38332(16) 0.0621(7) Uani 1 1 d . U . . .
H4A H -0.623475 -0.211189 -1.341989 0.075 Uiso 1 1 calc R U . . .
C5 C -0.5893(3) -0.2714(2) -1.45130(17) 0.0685(7) Uani 1 1 d . U . . .
H5 H -0.503490 -0.313601 -1.454538 0.082 Uiso 1 1 calc R U . . .
C6 C -0.6418(3) -0.2712(2) -1.51464(16) 0.0652(7) Uani 1 1 d . U . . .
C7 C -0.7714(3) -0.2109(3) -1.50638(19) 0.0798(8) Uani 1 1 d . U . . .
H7 H -0.809725 -0.210717 -1.547362 0.096 Uiso 1 1 calc R U . . .
C8 C -0.8436(3) -0.1510(2) -1.43733(17) 0.0715(8) Uani 1 1 d . U . . .
H8 H -0.930459 -0.111787 -1.432425 0.086 Uiso 1 1 calc R U . . .
C9 C -0.6244(3) -0.3728(2) -1.62481(16) 0.0691(7) Uani 1 1 d . U . . .
C10 C -0.7015(5) -0.4290(3) -1.5755(2) 0.1104(12) Uani 1 1 d . U . . .
H10 H -0.715989 -0.440258 -1.515398 0.132 Uiso 1 1 calc R U . . .
C11 C -0.7563(5) -0.4680(4) -1.6141(3) 0.1332(17) Uani 1 1 d . U . . .
H11 H -0.807910 -0.505520 -1.580198 0.160 Uiso 1 1 calc R U . . .
C12 C -0.7359(4) -0.4523(4) -1.7024(3) 0.1144(13) Uani 1 1 d . U . . .
H12 H -0.772059 -0.479881 -1.728771 0.137 Uiso 1 1 calc R U . . .
C13 C -0.6626(4) -0.3963(3) -1.7507(2) 0.1029(11) Uani 1 1 d . U . . .
H13 H -0.648901 -0.385083 -1.810719 0.123 Uiso 1 1 calc R U . . .
C14 C -0.6081(3) -0.3557(3) -1.71323(17) 0.0808(9) Uani 1 1 d . U . . .
H14 H -0.559353 -0.315990 -1.747859 0.097 Uiso 1 1 calc R U . . .
C15 C -0.4348(3) -0.3526(2) -1.61786(16) 0.0700(8) Uani 1 1 d . U . . .
C16 C -0.3486(3) -0.4543(3) -1.63984(17) 0.0845(9) Uani 1 1 d . U . . .
H16 H -0.378534 -0.508344 -1.634252 0.101 Uiso 1 1 calc R U . . .
C17 C -0.2199(4) -0.4762(4) -1.6697(2) 0.1090(13) Uani 1 1 d . U . . .
H17 H -0.163363 -0.544977 -1.683798 0.131 Uiso 1 1 calc R U . . .
C18 C -0.1744(4) -0.3972(5) -1.6788(3) 0.1282(15) Uani 1 1 d . U . . .
H18 H -0.087057 -0.412398 -1.698270 0.154 Uiso 1 1 calc R U . . .
C19 C -0.2572(4) -0.2972(4) -1.6593(2) 0.1171(13) Uani 1 1 d . U . . .
H19 H -0.226610 -0.243128 -1.666589 0.141 Uiso 1 1 calc R U . . .
C20 C -0.3886(3) -0.2741(3) -1.6282(2) 0.0941(10) Uani 1 1 d . U . . .
H20 H -0.444636 -0.205058 -1.614587 0.113 Uiso 1 1 calc R U . . .
C21 C -0.8812(2) -0.25078(18) -1.17873(14) 0.0531(6) Uani 1 1 d . U . . .
C22 C -0.9684(2) -0.29762(18) -1.16460(14) 0.0525(6) Uani 1 1 d . U . . .
H22 H -1.050052 -0.255132 -1.171693 0.063 Uiso 1 1 calc R U . . .
C23 C -0.9344(2) -0.40825(18) -1.13976(13) 0.0495(6) Uani 1 1 d . U . . .
C24 C -0.8107(2) -0.47176(18) -1.12926(14) 0.0531(6) Uani 1 1 d . U . . .
C25 C -0.7205(2) -0.42638(19) -1.14512(16) 0.0598(7) Uani 1 1 d . U . . .
H25 H -0.637858 -0.468936 -1.140024 0.072 Uiso 1 1 calc R U . . .
C26 C -0.7574(2) -0.31695(19) -1.16850(16) 0.0595(7) Uani 1 1 d . U . . .
H26 H -0.698829 -0.285178 -1.177963 0.071 Uiso 1 1 calc R U . . .
C27 C -1.0005(2) -0.48005(19) -1.12199(13) 0.0522(6) Uani 1 1 d . U . . .
C28 C -1.1233(2) -0.4650(2) -1.12341(16) 0.0621(7) Uani 1 1 d . U . . .
H28 H -1.180564 -0.396643 -1.138473 0.075 Uiso 1 1 calc R U . . .
C29 C -1.1578(3) -0.5535(2) -1.10204(18) 0.0712(8) Uani 1 1 d . U . . .
H29 H -1.238529 -0.544751 -1.103622 0.085 Uiso 1 1 calc R U . . .
C30 C -1.0733(3) -0.6554(2) -1.07822(18) 0.0722(8) Uani 1 1 d . U . . .
H30 H -1.099947 -0.713183 -1.062553 0.087 Uiso 1 1 calc R U . . .
C31 C -0.9514(3) -0.6736(2) -1.07704(16) 0.0654(7) Uani 1 1 d . U . . .
H31 H -0.895460 -0.742295 -1.061274 0.078 Uiso 1 1 calc R U . . .
C32 C -0.9152(2) -0.58506(19) -1.10041(14) 0.0539(6) Uani 1 1 d . U . . .
C33 C -0.6870(2) -0.66679(19) -1.09061(15) 0.0563(6) Uani 1 1 d . U . . .
C34 C -0.6211(2) -0.6589(2) -1.03988(15) 0.0603(7) Uani 1 1 d . U . . .
H34 H -0.651165 -0.596057 -1.014355 0.072 Uiso 1 1 calc R U . . .
C35 C -0.5104(3) -0.7433(2) -1.02626(16) 0.0682(7) Uani 1 1 d . U . . .
C36 C -0.4654(3) -0.8371(2) -1.06226(19) 0.0743(8) Uani 1 1 d . U . . .
H36 H -0.391305 -0.894031 -1.052716 0.089 Uiso 1 1 calc R U . . .
C37 C -0.5322(3) -0.8458(2) -1.11318(17) 0.0683(7) Uani 1 1 d . U . . .
C38 C -0.6436(2) -0.76135(19) -1.12830(16) 0.0609(7) Uani 1 1 d . U . . .
H38 H -0.687787 -0.767820 -1.162554 0.073 Uiso 1 1 calc R U . . .
C39 C -0.4838(4) -0.9464(3) -1.1545(3) 0.0959(10) Uani 1 1 d . U . . .
C40 C -0.4413(3) -0.7295(3) -0.9710(2) 0.0830(9) Uani 1 1 d . U . . .
B1 B -1.0272(3) -0.0639(2) -1.2625(2) 0.0634(8) Uani 1 1 d . U . . .
H1 H -1.070970 -0.104475 -1.285314 0.076 Uiso 1 1 d R U . . .
B2 B -0.9862(3) 0.0466(3) -1.3257(2) 0.0761(9) Uani 1 1 d . U . . .
H2 H -1.002760 0.081376 -1.390411 0.091 Uiso 1 1 d R U . . .
B3 B -1.1122(3) 0.0680(3) -1.2292(2) 0.0792(10) Uani 1 1 d . U . . .
H3 H -1.213007 0.111810 -1.230511 0.095 Uiso 1 1 d R U . . .
B4 B -1.0004(4) 0.1311(3) -1.2548(3) 0.0852(10) Uani 1 1 d . U . . .
H4 H -1.028800 0.219061 -1.272668 0.102 Uiso 1 1 d R U . . .
B5 B -1.0504(4) 0.0737(3) -1.1472(3) 0.0848(10) Uani 1 1 d . U . . .
H5A H -1.109261 0.124836 -1.094577 0.102 Uiso 1 1 d R U . . .
B6 B -0.8864(4) 0.0557(3) -1.1927(2) 0.0801(9) Uani 1 1 d . U . . .
H6 H -0.837860 0.092048 -1.170099 0.096 Uiso 1 1 d R U . . .
B7 B -0.9304(3) -0.0529(2) -1.1284(2) 0.0685(8) Uani 1 1 d . U . . .
H7A H -0.911929 -0.087393 -1.064181 0.082 Uiso 1 1 d R U . . .
B8 B -0.8061(3) -0.0750(2) -1.22598(18) 0.0607(7) Uani 1 1 d . U . . .
H8A H -0.706126 -0.125281 -1.225137 0.073 Uiso 1 1 d R U . . .
B9 B -1.0683(3) -0.0457(2) -1.1513(2) 0.0684(8) Uani 1 1 d . U . . .
H9 H -1.139349 -0.073433 -1.101171 0.082 Uiso 1 1 d R U . . .
B10 B -0.8480(3) 0.0386(2) -1.3031(2) 0.0719(9) Uani 1 1 d . U . . .
H10A H -0.775169 0.065263 -1.352270 0.086 Uiso 1 1 d R U . . .
F1 F -0.4073(14) -1.0317(9) -1.1170(9) 0.151(4) Uani 0.61(3) 1 d . U P A 1
F2 F -0.5697(8) -0.9705(12) -1.1629(15) 0.163(5) Uani 0.61(3) 1 d . U P A 1
F3 F -0.4133(11) -0.9330(8) -1.2399(6) 0.129(2) Uani 0.61(3) 1 d . U P A 1
F4 F -0.3653(11) -0.6826(11) -1.0134(4) 0.129(3) Uani 0.576(16) 1 d . U P B 1
F5 F -0.3661(11) -0.8273(7) -0.9402(8) 0.150(3) Uani 0.576(16) 1 d . U P B 1
F6 F -0.5147(8) -0.6755(13) -0.9049(9) 0.158(5) Uani 0.576(16) 1 d . U P B 1
F1A F -0.3875(15) -1.0214(14) -1.1326(16) 0.129(5) Uani 0.39(3) 1 d . U P A 2
F2A F -0.481(3) -0.9319(10) -1.2290(9) 0.159(8) Uani 0.39(3) 1 d . U P A 2
F3A F -0.5882(19) -0.9875(14) -1.1172(16) 0.135(5) Uani 0.39(3) 1 d . U P A 2
F4A F -0.4482(18) -0.6287(8) -0.9811(11) 0.140(4) Uani 0.424(16) 1 d . U P B 2
F5A F -0.3308(8) -0.7962(15) -0.9717(10) 0.149(5) Uani 0.424(16) 1 d . U P B 2
F6A F -0.5079(15) -0.7357(14) -0.8917(6) 0.134(4) Uani 0.424(16) 1 d . U P B 2


_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
N1 C6 1.408(3) . ?
N1 C9 1.414(4) . ?
N1 C15 1.425(4) . ?
N2 C24 1.395(3) . ?
N2 C32 1.405(3) . ?
N2 C33 1.411(3) . ?
C1 C21 1.499(3) . ?
C1 B7 1.705(4) . ?
C1 B9 1.708(4) . ?
C1 B8 1.714(4) . ?
C1 B1 1.731(4) . ?
C1 C2 1.742(3) . ?
C2 C3 1.506(3) . ?
C2 B10 1.701(4) . ?
C2 B2 1.702(4) . ?
C2 B8 1.713(4) . ?
C2 B1 1.734(4) . ?
C3 C8 1.374(4) . ?
C3 C4 1.395(3) . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.375(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.347(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.365(5) . ?
C15 C16 1.386(4) . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.378(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.406(3) . ?
C23 C27 1.436(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.370(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.401(3) . ?
C27 C32 1.411(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(3) . ?
C31 H31 0.9300 . ?
C33 C34 1.371(4) . ?
C33 C38 1.397(3) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(4) . ?
C35 C40 1.502(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(4) . ?
C37 C39 1.493(5) . ?
C38 H38 0.9300 . ?
C39 F2A 1.182(13) . ?
C39 F2 1.263(10) . ?
C39 F1A 1.266(15) . ?
C39 F1 1.304(11) . ?
C39 F3 1.393(10) . ?
C39 F3A 1.479(19) . ?
C40 F5A 1.245(10) . ?
C40 F4 1.262(6) . ?
C40 F6A 1.289(11) . ?
C40 F6 1.309(9) . ?
C40 F4A 1.327(9) . ?
C40 F5 1.347(8) . ?
B1 B9 1.778(4) . ?
B1 B2 1.780(4) . ?
B1 B3 1.781(4) . ?
B1 H1 1.0999 . ?
B2 B4 1.760(5) . ?
B2 B10 1.764(5) . ?
B2 B3 1.774(5) . ?
B2 H2 1.1000 . ?
B3 B5 1.768(6) . ?
B3 B9 1.770(5) . ?
B3 B4 1.781(6) . ?
B3 H3 1.0994 . ?
B4 B10 1.770(5) . ?
B4 B5 1.772(6) . ?
B4 B6 1.781(6) . ?
B4 H4 1.1000 . ?
B5 B7 1.758(5) . ?
B5 B9 1.767(5) . ?
B5 B6 1.783(5) . ?
B5 H5A 1.0996 . ?
B6 B8 1.766(4) . ?
B6 B10 1.766(5) . ?
B6 B7 1.780(5) . ?
B6 H6 1.0996 . ?
B7 B9 1.768(5) . ?
B7 B8 1.775(4) . ?
B7 H7A 1.0996 . ?
B8 B10 1.759(4) . ?
B8 H8A 1.1003 . ?
B9 H9 1.1004 . ?
B10 H10A 1.1007 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C9 120.7(2) . . ?
C6 N1 C15 120.6(2) . . ?
C9 N1 C15 118.7(2) . . ?
C24 N2 C32 108.14(19) . . ?
C24 N2 C33 125.3(2) . . ?
C32 N2 C33 126.6(2) . . ?
C21 C1 B7 122.0(2) . . ?
C21 C1 B9 120.3(2) . . ?
B7 C1 B9 62.41(18) . . ?
C21 C1 B8 120.0(2) . . ?
B7 C1 B8 62.57(16) . . ?
B9 C1 B8 112.9(2) . . ?
C21 C1 B1 117.0(2) . . ?
B7 C1 B1 113.0(2) . . ?
B9 C1 B1 62.27(17) . . ?
B8 C1 B1 110.71(19) . . ?
C21 C1 C2 119.76(17) . . ?
B7 C1 C2 109.52(18) . . ?
B9 C1 C2 109.47(18) . . ?
B8 C1 C2 59.42(15) . . ?
B1 C1 C2 59.90(15) . . ?
C3 C2 B10 122.8(2) . . ?
C3 C2 B2 120.5(2) . . ?
B10 C2 B2 62.45(19) . . ?
C3 C2 B8 120.7(2) . . ?
B10 C2 B8 62.02(18) . . ?
B2 C2 B8 112.3(2) . . ?
C3 C2 B1 116.2(2) . . ?
B10 C2 B1 113.2(2) . . ?
B2 C2 B1 62.41(16) . . ?
B8 C2 B1 110.63(19) . . ?
C3 C2 C1 119.61(17) . . ?
B10 C2 C1 109.2(2) . . ?
B2 C2 C1 109.13(18) . . ?
B8 C2 C1 59.49(15) . . ?
B1 C2 C1 59.73(15) . . ?
C8 C3 C4 117.5(2) . . ?
C8 C3 C2 120.7(2) . . ?
C4 C3 C2 121.7(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 N1 121.8(2) . . ?
C7 C6 N1 120.0(2) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C3 C8 C7 122.0(3) . . ?
C3 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C14 C9 C10 117.7(3) . . ?
C14 C9 N1 121.0(3) . . ?
C10 C9 N1 121.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 N1 121.0(3) . . ?
C16 C15 N1 120.6(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 C1 120.8(2) . . ?
C26 C21 C1 120.2(2) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 C27 133.5(2) . . ?
C24 C23 C27 107.0(2) . . ?
C25 C24 N2 129.6(2) . . ?
C25 C24 C23 121.2(2) . . ?
N2 C24 C23 109.1(2) . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 C23 133.5(2) . . ?
C32 C27 C23 107.3(2) . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 117.3(3) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C31 C32 N2 129.8(2) . . ?
C31 C32 C27 121.7(2) . . ?
N2 C32 C27 108.4(2) . . ?
C34 C33 C38 120.1(2) . . ?
C34 C33 N2 120.3(2) . . ?
C38 C33 N2 119.6(2) . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 C40 121.1(3) . . ?
C34 C35 C40 118.3(3) . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 C39 119.9(3) . . ?
C38 C37 C39 118.6(3) . . ?
C37 C38 C33 118.2(3) . . ?
C37 C38 H38 120.9 . . ?
C33 C38 H38 120.9 . . ?
F2A C39 F1A 116.0(13) . . ?
F2 C39 F1 108.1(9) . . ?
F2 C39 F3 102.8(9) . . ?
F1 C39 F3 105.5(8) . . ?
F2A C39 F3A 100.5(16) . . ?
F1A C39 F3A 104.9(11) . . ?
F2A C39 C37 114.8(7) . . ?
F2 C39 C37 114.8(5) . . ?
F1A C39 C37 114.4(9) . . ?
F1 C39 C37 114.5(8) . . ?
F3 C39 C37 110.2(5) . . ?
F3A C39 C37 103.8(10) . . ?
F5A C40 F6A 106.1(9) . . ?
F4 C40 F6 106.1(6) . . ?
F5A C40 F4A 111.5(8) . . ?
F6A C40 F4A 99.7(8) . . ?
F4 C40 F5 104.5(5) . . ?
F6 C40 F5 107.9(7) . . ?
F5A C40 C35 118.1(6) . . ?
F4 C40 C35 112.9(3) . . ?
F6A C40 C35 107.1(6) . . ?
F6 C40 C35 115.3(5) . . ?
F4A C40 C35 112.3(4) . . ?
F5 C40 C35 109.6(5) . . ?
C1 B1 C2 60.37(15) . . ?
C1 B1 B9 58.22(16) . . ?
C2 B1 B9 106.6(2) . . ?
C1 B1 B2 106.1(2) . . ?
C2 B1 B2 57.91(16) . . ?
B9 B1 B2 107.5(2) . . ?
C1 B1 B3 105.0(2) . . ?
C2 B1 B3 105.1(2) . . ?
B9 B1 B3 59.65(18) . . ?
B2 B1 B3 59.76(19) . . ?
C1 B1 H1 123.5 . . ?
C2 B1 H1 123.6 . . ?
B9 B1 H1 121.8 . . ?
B2 B1 H1 122.6 . . ?
B3 B1 H1 122.8 . . ?
C2 B2 B4 106.4(3) . . ?
C2 B2 B10 58.76(17) . . ?
B4 B2 B10 60.3(2) . . ?
C2 B2 B3 106.8(2) . . ?
B4 B2 B3 60.5(2) . . ?
B10 B2 B3 108.6(3) . . ?
C2 B2 B1 59.68(16) . . ?
B4 B2 B1 108.5(2) . . ?
B10 B2 B1 108.0(2) . . ?
B3 B2 B1 60.14(18) . . ?
C2 B2 H2 123.9 . . ?
B4 B2 H2 119.7 . . ?
B10 B2 H2 119.6 . . ?
B3 B2 H2 122.4 . . ?
B1 B2 H2 123.8 . . ?
B5 B3 B9 59.9(2) . . ?
B5 B3 B2 107.3(3) . . ?
B9 B3 B2 108.1(2) . . ?
B5 B3 B4 59.9(2) . . ?
B9 B3 B4 108.1(3) . . ?
B2 B3 B4 59.4(2) . . ?
B5 B3 B1 107.6(2) . . ?
B9 B3 B1 60.09(17) . . ?
B2 B3 B1 60.10(17) . . ?
B4 B3 B1 107.6(2) . . ?
B5 B3 H3 123.3 . . ?
B9 B3 H3 120.3 . . ?
B2 B3 H3 122.0 . . ?
B4 B3 H3 123.9 . . ?
B1 B3 H3 119.8 . . ?
B2 B4 B10 59.96(19) . . ?
B2 B4 B5 107.7(2) . . ?
B10 B4 B5 107.7(2) . . ?
B2 B4 B3 60.1(2) . . ?
B10 B4 B3 108.0(2) . . ?
B5 B4 B3 59.7(2) . . ?
B2 B4 B6 107.8(2) . . ?
B10 B4 B6 59.7(2) . . ?
B5 B4 B6 60.2(2) . . ?
B3 B4 B6 108.1(2) . . ?
B2 B4 H4 121.7 . . ?
B10 B4 H4 122.1 . . ?
B5 B4 H4 121.9 . . ?
B3 B4 H4 121.4 . . ?
B6 B4 H4 122.0 . . ?
B7 B5 B9 60.19(19) . . ?
B7 B5 B3 108.5(2) . . ?
B9 B5 B3 60.1(2) . . ?
B7 B5 B4 108.6(2) . . ?
B9 B5 B4 108.6(3) . . ?
B3 B5 B4 60.4(2) . . ?
B7 B5 B6 60.3(2) . . ?
B9 B5 B6 108.5(2) . . ?
B3 B5 B6 108.5(3) . . ?
B4 B5 B6 60.1(2) . . ?
B7 B5 H5A 120.9 . . ?
B9 B5 H5A 122.3 . . ?
B3 B5 H5A 122.4 . . ?
B4 B5 H5A 121.1 . . ?
B6 B5 H5A 120.2 . . ?
B8 B6 B10 59.74(17) . . ?
B8 B6 B7 60.10(17) . . ?
B10 B6 B7 108.1(2) . . ?
B8 B6 B4 107.0(2) . . ?
B10 B6 B4 59.9(2) . . ?
B7 B6 B4 107.3(3) . . ?
B8 B6 B5 106.7(2) . . ?
B10 B6 B5 107.4(3) . . ?
B7 B6 B5 59.2(2) . . ?
B4 B6 B5 59.7(2) . . ?
B8 B6 H6 121.1 . . ?
B10 B6 H6 121.6 . . ?
B7 B6 H6 121.2 . . ?
B4 B6 H6 123.4 . . ?
B5 B6 H6 123.4 . . ?
C1 B7 B5 105.9(2) . . ?
C1 B7 B9 58.88(16) . . ?
B5 B7 B9 60.15(19) . . ?
C1 B7 B8 58.98(15) . . ?
B5 B7 B8 107.3(2) . . ?
B9 B7 B8 107.2(2) . . ?
C1 B7 B6 106.3(2) . . ?
B5 B7 B6 60.5(2) . . ?
B9 B7 B6 108.7(3) . . ?
B8 B7 B6 59.55(17) . . ?
C1 B7 H7A 122.2 . . ?
B5 B7 H7A 123.0 . . ?
B9 B7 H7A 120.8 . . ?
B8 B7 H7A 122.2 . . ?
B6 B7 H7A 123.0 . . ?
C2 B8 C1 61.09(15) . . ?
C2 B8 B10 58.66(17) . . ?
C1 B8 B10 107.8(2) . . ?
C2 B8 B6 106.5(2) . . ?
C1 B8 B6 106.5(2) . . ?
B10 B8 B6 60.16(19) . . ?
C2 B8 B7 107.6(2) . . ?
C1 B8 B7 58.45(15) . . ?
B10 B8 B7 108.6(2) . . ?
B6 B8 B7 60.34(18) . . ?
C2 B8 H8A 122.1 . . ?
C1 B8 H8A 121.4 . . ?
B10 B8 H8A 122.4 . . ?
B6 B8 H8A 123.1 . . ?
B7 B8 H8A 121.4 . . ?
C1 B9 B5 105.4(2) . . ?
C1 B9 B7 58.71(16) . . ?
B5 B9 B7 59.7(2) . . ?
C1 B9 B3 106.5(2) . . ?
B5 B9 B3 60.0(2) . . ?
B7 B9 B3 107.9(2) . . ?
C1 B9 B1 59.51(15) . . ?
B5 B9 B1 107.8(2) . . ?
B7 B9 B1 107.8(2) . . ?
B3 B9 B1 60.26(19) . . ?
C1 B9 H9 123.8 . . ?
B5 B9 H9 121.7 . . ?
B7 B9 H9 121.0 . . ?
B3 B9 H9 122.3 . . ?
B1 B9 H9 122.5 . . ?
C2 B10 B8 59.32(16) . . ?
C2 B10 B2 58.79(17) . . ?
B8 B10 B2 107.2(2) . . ?
C2 B10 B6 106.9(2) . . ?
B8 B10 B6 60.11(18) . . ?
B2 B10 B6 108.3(2) . . ?
C2 B10 B4 106.0(2) . . ?
B8 B10 B4 107.8(2) . . ?
B2 B10 B4 59.8(2) . . ?
B6 B10 B4 60.5(2) . . ?
C2 B10 H10A 123.4 . . ?
B8 B10 H10A 121.6 . . ?
B2 B10 H10A 122.4 . . ?
B6 B10 H10A 121.1 . . ?
B4 B10 H10A 122.3 . . ?

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
C21 C1 C2 C3 1.0(3) . . . . ?
B7 C1 C2 C3 149.3(2) . . . . ?
B9 C1 C2 C3 -144.0(2) . . . . ?
B8 C1 C2 C3 110.3(2) . . . . ?
B1 C1 C2 C3 -104.9(2) . . . . ?
C21 C1 C2 B10 -148.0(2) . . . . ?
B7 C1 C2 B10 0.4(3) . . . . ?
B9 C1 C2 B10 67.1(3) . . . . ?
B8 C1 C2 B10 -38.6(2) . . . . ?
B1 C1 C2 B10 106.2(2) . . . . ?
C21 C1 C2 B2 145.5(2) . . . . ?
B7 C1 C2 B2 -66.2(3) . . . . ?
B9 C1 C2 B2 0.5(3) . . . . ?
B8 C1 C2 B2 -105.2(2) . . . . ?
B1 C1 C2 B2 39.7(2) . . . . ?
C21 C1 C2 B8 -109.4(2) . . . . ?
B7 C1 C2 B8 39.0(2) . . . . ?
B9 C1 C2 B8 105.7(2) . . . . ?
B1 C1 C2 B8 144.8(2) . . . . ?
C21 C1 C2 B1 105.8(2) . . . . ?
B7 C1 C2 B1 -105.8(2) . . . . ?
B9 C1 C2 B1 -39.2(2) . . . . ?
B8 C1 C2 B1 -144.8(2) . . . . ?
B10 C2 C3 C8 -108.3(3) . . . . ?
B2 C2 C3 C8 -33.4(3) . . . . ?
B8 C2 C3 C8 177.2(2) . . . . ?
B1 C2 C3 C8 38.6(3) . . . . ?
C1 C2 C3 C8 107.1(3) . . . . ?
B10 C2 C3 C4 68.9(3) . . . . ?
B2 C2 C3 C4 143.8(2) . . . . ?
B8 C2 C3 C4 -5.7(3) . . . . ?
B1 C2 C3 C4 -144.2(2) . . . . ?
C1 C2 C3 C4 -75.7(3) . . . . ?
C8 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C5 -175.9(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C4 C5 C6 N1 178.3(3) . . . . ?
C9 N1 C6 C5 149.6(3) . . . . ?
C15 N1 C6 C5 -28.9(4) . . . . ?
C9 N1 C6 C7 -29.6(4) . . . . ?
C15 N1 C6 C7 151.9(3) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
N1 C6 C7 C8 -179.2(3) . . . . ?
C4 C3 C8 C7 -2.2(4) . . . . ?
C2 C3 C8 C7 175.1(2) . . . . ?
C6 C7 C8 C3 0.8(5) . . . . ?
C6 N1 C9 C14 129.6(3) . . . . ?
C15 N1 C9 C14 -51.9(4) . . . . ?
C6 N1 C9 C10 -48.1(4) . . . . ?
C15 N1 C9 C10 130.4(3) . . . . ?
C14 C9 C10 C11 1.6(6) . . . . ?
N1 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C9 1.3(6) . . . . ?
C10 C9 C14 C13 -2.3(5) . . . . ?
N1 C9 C14 C13 180.0(3) . . . . ?
C6 N1 C15 C20 -43.4(4) . . . . ?
C9 N1 C15 C20 138.1(3) . . . . ?
C6 N1 C15 C16 136.8(3) . . . . ?
C9 N1 C15 C16 -41.7(4) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
N1 C15 C16 C17 -179.0(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
N1 C15 C20 C19 179.4(3) . . . . ?
C18 C19 C20 C15 -0.5(6) . . . . ?
B7 C1 C21 C22 111.1(3) . . . . ?
B9 C1 C21 C22 36.5(3) . . . . ?
B8 C1 C21 C22 -174.4(2) . . . . ?
B1 C1 C21 C22 -35.6(3) . . . . ?
C2 C1 C21 C22 -104.6(3) . . . . ?
B7 C1 C21 C26 -65.3(3) . . . . ?
B9 C1 C21 C26 -139.8(2) . . . . ?
B8 C1 C21 C26 9.3(3) . . . . ?
B1 C1 C21 C26 148.1(2) . . . . ?
C2 C1 C21 C26 79.0(3) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C1 C21 C22 C23 -175.68(19) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C21 C22 C23 C27 -178.7(2) . . . . ?
C32 N2 C24 C25 -177.8(2) . . . . ?
C33 N2 C24 C25 1.5(4) . . . . ?
C32 N2 C24 C23 -0.3(2) . . . . ?
C33 N2 C24 C23 179.03(19) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C27 C23 C24 C25 177.6(2) . . . . ?
C22 C23 C24 N2 -179.17(19) . . . . ?
C27 C23 C24 N2 -0.2(2) . . . . ?
N2 C24 C25 C26 179.4(2) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C24 C25 C26 C21 -1.5(4) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C1 C21 C26 C25 176.5(2) . . . . ?
C22 C23 C27 C28 0.2(4) . . . . ?
C24 C23 C27 C28 -178.6(2) . . . . ?
C22 C23 C27 C32 179.3(2) . . . . ?
C24 C23 C27 C32 0.5(2) . . . . ?
C32 C27 C28 C29 1.2(3) . . . . ?
C23 C27 C28 C29 -179.8(2) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 N2 -179.6(2) . . . . ?
C30 C31 C32 C27 1.9(3) . . . . ?
C24 N2 C32 C31 -178.1(2) . . . . ?
C33 N2 C32 C31 2.7(4) . . . . ?
C24 N2 C32 C27 0.6(2) . . . . ?
C33 N2 C32 C27 -178.7(2) . . . . ?
C28 C27 C32 C31 -2.6(3) . . . . ?
C23 C27 C32 C31 178.1(2) . . . . ?
C28 C27 C32 N2 178.57(18) . . . . ?
C23 C27 C32 N2 -0.7(2) . . . . ?
C24 N2 C33 C34 46.9(3) . . . . ?
C32 N2 C33 C34 -133.9(2) . . . . ?
C24 N2 C33 C38 -132.7(2) . . . . ?
C32 N2 C33 C38 46.5(3) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
N2 C33 C34 C35 -178.8(2) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C33 C34 C35 C40 179.2(2) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C40 C35 C36 C37 -179.7(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C35 C36 C37 C39 178.8(3) . . . . ?
C36 C37 C38 C33 0.0(4) . . . . ?
C39 C37 C38 C33 -178.9(3) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
N2 C33 C38 C37 179.24(19) . . . . ?
C36 C37 C39 F2A -132(2) . . . . ?
C38 C37 C39 F2A 47(2) . . . . ?
C36 C37 C39 F2 148.0(12) . . . . ?
C38 C37 C39 F2 -33.2(13) . . . . ?
C36 C37 C39 F1A 5.7(13) . . . . ?
C38 C37 C39 F1A -175.4(12) . . . . ?
C36 C37 C39 F1 22.2(9) . . . . ?
C38 C37 C39 F1 -159.0(8) . . . . ?
C36 C37 C39 F3 -96.6(6) . . . . ?
C38 C37 C39 F3 82.3(6) . . . . ?
C36 C37 C39 F3A 119.4(7) . . . . ?
C38 C37 C39 F3A -61.8(8) . . . . ?
C36 C35 C40 F5A 13.1(12) . . . . ?
C34 C35 C40 F5A -167.1(11) . . . . ?
C36 C35 C40 F4 94.8(8) . . . . ?
C34 C35 C40 F4 -85.3(8) . . . . ?
C36 C35 C40 F6A -106.5(9) . . . . ?
C34 C35 C40 F6A 73.4(9) . . . . ?
C36 C35 C40 F6 -143.1(10) . . . . ?
C34 C35 C40 F6 36.8(10) . . . . ?
C36 C35 C40 F4A 145.0(11) . . . . ?
C34 C35 C40 F4A -35.1(11) . . . . ?
C36 C35 C40 F5 -21.2(7) . . . . ?
C34 C35 C40 F5 158.6(6) . . . . ?
C21 C1 B1 C2 -110.4(2) . . . . ?
B7 C1 B1 C2 100.0(2) . . . . ?
B9 C1 B1 C2 137.7(2) . . . . ?
B8 C1 B1 C2 32.02(18) . . . . ?
C21 C1 B1 B9 111.8(2) . . . . ?
B7 C1 B1 B9 -37.7(2) . . . . ?
B8 C1 B1 B9 -105.7(2) . . . . ?
C2 C1 B1 B9 -137.7(2) . . . . ?
C21 C1 B1 B2 -147.3(2) . . . . ?
B7 C1 B1 B2 63.2(3) . . . . ?
B9 C1 B1 B2 100.9(2) . . . . ?
B8 C1 B1 B2 -4.8(3) . . . . ?
C2 C1 B1 B2 -36.86(18) . . . . ?
C21 C1 B1 B3 150.5(2) . . . . ?
B7 C1 B1 B3 0.9(3) . . . . ?
B9 C1 B1 B3 38.6(2) . . . . ?
B8 C1 B1 B3 -67.1(2) . . . . ?
C2 C1 B1 B3 -99.1(2) . . . . ?
C3 C2 B1 C1 110.5(2) . . . . ?
B10 C2 B1 C1 -99.4(2) . . . . ?
B2 C2 B1 C1 -137.1(2) . . . . ?
B8 C2 B1 C1 -32.03(18) . . . . ?
C3 C2 B1 B9 147.2(2) . . . . ?
B10 C2 B1 B9 -62.8(3) . . . . ?
B2 C2 B1 B9 -100.5(2) . . . . ?
B8 C2 B1 B9 4.6(3) . . . . ?
C1 C2 B1 B9 36.64(17) . . . . ?
C3 C2 B1 B2 -112.4(2) . . . . ?
B10 C2 B1 B2 37.7(2) . . . . ?
B8 C2 B1 B2 105.1(2) . . . . ?
C1 C2 B1 B2 137.1(2) . . . . ?
C3 C2 B1 B3 -150.6(2) . . . . ?
B10 C2 B1 B3 -0.5(3) . . . . ?
B2 C2 B1 B3 -38.2(2) . . . . ?
B8 C2 B1 B3 66.9(2) . . . . ?
C1 C2 B1 B3 98.9(2) . . . . ?
C3 C2 B2 B4 -152.1(2) . . . . ?
B10 C2 B2 B4 -38.4(2) . . . . ?
B8 C2 B2 B4 -0.2(3) . . . . ?
B1 C2 B2 B4 102.2(3) . . . . ?
C1 C2 B2 B4 63.8(3) . . . . ?
C3 C2 B2 B10 -113.6(3) . . . . ?
B8 C2 B2 B10 38.2(2) . . . . ?
B1 C2 B2 B10 140.6(2) . . . . ?
C1 C2 B2 B10 102.2(2) . . . . ?
C3 C2 B2 B3 144.5(2) . . . . ?
B10 C2 B2 B3 -101.9(3) . . . . ?
B8 C2 B2 B3 -63.7(3) . . . . ?
B1 C2 B2 B3 38.8(2) . . . . ?
C1 C2 B2 B3 0.3(3) . . . . ?
C3 C2 B2 B1 105.7(3) . . . . ?
B10 C2 B2 B1 -140.6(2) . . . . ?
B8 C2 B2 B1 -102.4(2) . . . . ?
C1 C2 B2 B1 -38.5(2) . . . . ?
C1 B1 B2 C2 37.98(18) . . . . ?
B9 B1 B2 C2 99.0(2) . . . . ?
B3 B1 B2 C2 136.3(3) . . . . ?
C1 B1 B2 B4 -60.6(3) . . . . ?
C2 B1 B2 B4 -98.6(3) . . . . ?
B9 B1 B2 B4 0.5(3) . . . . ?
B3 B1 B2 B4 37.7(2) . . . . ?
C1 B1 B2 B10 3.2(3) . . . . ?
C2 B1 B2 B10 -34.8(2) . . . . ?
B9 B1 B2 B10 64.3(3) . . . . ?
B3 B1 B2 B10 101.5(3) . . . . ?
C1 B1 B2 B3 -98.3(2) . . . . ?
C2 B1 B2 B3 -136.3(3) . . . . ?
B9 B1 B2 B3 -37.2(2) . . . . ?
C2 B2 B3 B5 62.2(3) . . . . ?
B4 B2 B3 B5 -37.5(2) . . . . ?
B10 B2 B3 B5 0.2(3) . . . . ?
B1 B2 B3 B5 100.8(2) . . . . ?
C2 B2 B3 B9 -1.0(3) . . . . ?
B4 B2 B3 B9 -100.7(3) . . . . ?
B10 B2 B3 B9 -63.0(3) . . . . ?
B1 B2 B3 B9 37.6(2) . . . . ?
C2 B2 B3 B4 99.7(3) . . . . ?
B10 B2 B3 B4 37.7(2) . . . . ?
B1 B2 B3 B4 138.3(3) . . . . ?
C2 B2 B3 B1 -38.6(2) . . . . ?
B4 B2 B3 B1 -138.3(3) . . . . ?
B10 B2 B3 B1 -100.5(2) . . . . ?
C1 B1 B3 B5 0.0(3) . . . . ?
C2 B1 B3 B5 -62.8(3) . . . . ?
B9 B1 B3 B5 37.9(2) . . . . ?
B2 B1 B3 B5 -100.2(3) . . . . ?
C1 B1 B3 B9 -37.9(2) . . . . ?
C2 B1 B3 B9 -100.7(2) . . . . ?
B2 B1 B3 B9 -138.0(3) . . . . ?
C1 B1 B3 B2 100.1(2) . . . . ?
C2 B1 B3 B2 37.4(2) . . . . ?
B9 B1 B3 B2 138.0(3) . . . . ?
C1 B1 B3 B4 63.2(3) . . . . ?
C2 B1 B3 B4 0.4(3) . . . . ?
B9 B1 B3 B4 101.1(3) . . . . ?
B2 B1 B3 B4 -36.9(2) . . . . ?
C2 B2 B4 B10 37.7(2) . . . . ?
B3 B2 B4 B10 138.1(2) . . . . ?
B1 B2 B4 B10 100.6(2) . . . . ?
C2 B2 B4 B5 -62.9(3) . . . . ?
B10 B2 B4 B5 -100.6(3) . . . . ?
B3 B2 B4 B5 37.5(2) . . . . ?
B1 B2 B4 B5 -0.1(3) . . . . ?
C2 B2 B4 B3 -100.4(2) . . . . ?
B10 B2 B4 B3 -138.1(2) . . . . ?
B1 B2 B4 B3 -37.5(2) . . . . ?
C2 B2 B4 B6 0.7(3) . . . . ?
B10 B2 B4 B6 -37.0(2) . . . . ?
B3 B2 B4 B6 101.0(3) . . . . ?
B1 B2 B4 B6 63.5(3) . . . . ?
B5 B3 B4 B2 137.8(2) . . . . ?
B9 B3 B4 B2 100.7(2) . . . . ?
B1 B3 B4 B2 37.3(2) . . . . ?
B5 B3 B4 B10 100.4(3) . . . . ?
B9 B3 B4 B10 63.3(3) . . . . ?
B2 B3 B4 B10 -37.4(2) . . . . ?
B1 B3 B4 B10 -0.2(3) . . . . ?
B9 B3 B4 B5 -37.1(2) . . . . ?
B2 B3 B4 B5 -137.8(2) . . . . ?
B1 B3 B4 B5 -100.6(2) . . . . ?
B5 B3 B4 B6 37.3(2) . . . . ?
B9 B3 B4 B6 0.2(3) . . . . ?
B2 B3 B4 B6 -100.6(2) . . . . ?
B1 B3 B4 B6 -63.3(3) . . . . ?
B9 B3 B5 B7 37.2(2) . . . . ?
B2 B3 B5 B7 -64.1(3) . . . . ?
B4 B3 B5 B7 -101.3(3) . . . . ?
B1 B3 B5 B7 -0.8(3) . . . . ?
B2 B3 B5 B9 -101.3(2) . . . . ?
B4 B3 B5 B9 -138.5(2) . . . . ?
B1 B3 B5 B9 -38.0(2) . . . . ?
B9 B3 B5 B4 138.5(2) . . . . ?
B2 B3 B5 B4 37.2(2) . . . . ?
B1 B3 B5 B4 100.5(2) . . . . ?
B9 B3 B5 B6 101.2(3) . . . . ?
B2 B3 B5 B6 -0.1(3) . . . . ?
B4 B3 B5 B6 -37.3(2) . . . . ?
B1 B3 B5 B6 63.2(3) . . . . ?
B2 B4 B5 B7 63.5(3) . . . . ?
B10 B4 B5 B7 0.2(4) . . . . ?
B3 B4 B5 B7 101.2(3) . . . . ?
B6 B4 B5 B7 -37.3(2) . . . . ?
B2 B4 B5 B9 -0.4(4) . . . . ?
B10 B4 B5 B9 -63.6(3) . . . . ?
B3 B4 B5 B9 37.3(2) . . . . ?
B6 B4 B5 B9 -101.2(3) . . . . ?
B2 B4 B5 B3 -37.7(2) . . . . ?
B10 B4 B5 B3 -100.9(3) . . . . ?
B6 B4 B5 B3 -138.5(2) . . . . ?
B2 B4 B5 B6 100.8(3) . . . . ?
B10 B4 B5 B6 37.5(2) . . . . ?
B3 B4 B5 B6 138.5(2) . . . . ?
B2 B4 B6 B8 -0.9(3) . . . . ?
B10 B4 B6 B8 -38.1(2) . . . . ?
B5 B4 B6 B8 99.7(3) . . . . ?
B3 B4 B6 B8 62.7(3) . . . . ?
B2 B4 B6 B10 37.2(2) . . . . ?
B5 B4 B6 B10 137.7(2) . . . . ?
B3 B4 B6 B10 100.7(2) . . . . ?
B2 B4 B6 B7 -64.1(3) . . . . ?
B10 B4 B6 B7 -101.3(2) . . . . ?
B5 B4 B6 B7 36.5(2) . . . . ?
B3 B4 B6 B7 -0.5(3) . . . . ?
B2 B4 B6 B5 -100.6(3) . . . . ?
B10 B4 B6 B5 -137.7(2) . . . . ?
B3 B4 B6 B5 -37.0(2) . . . . ?
B7 B5 B6 B8 38.3(2) . . . . ?
B9 B5 B6 B8 0.9(4) . . . . ?
B3 B5 B6 B8 -62.9(3) . . . . ?
B4 B5 B6 B8 -100.3(3) . . . . ?
B7 B5 B6 B10 101.1(2) . . . . ?
B9 B5 B6 B10 63.7(3) . . . . ?
B3 B5 B6 B10 -0.1(3) . . . . ?
B4 B5 B6 B10 -37.5(2) . . . . ?
B9 B5 B6 B7 -37.4(2) . . . . ?
B3 B5 B6 B7 -101.1(3) . . . . ?
B4 B5 B6 B7 -138.6(2) . . . . ?
B7 B5 B6 B4 138.6(2) . . . . ?
B9 B5 B6 B4 101.2(3) . . . . ?
B3 B5 B6 B4 37.4(2) . . . . ?
C21 C1 B7 B5 -149.2(2) . . . . ?
B9 C1 B7 B5 -39.0(2) . . . . ?
B8 C1 B7 B5 100.9(2) . . . . ?
B1 C1 B7 B5 -1.4(3) . . . . ?
C2 C1 B7 B5 63.3(2) . . . . ?
C21 C1 B7 B9 -110.2(3) . . . . ?
B8 C1 B7 B9 140.0(2) . . . . ?
B1 C1 B7 B9 37.7(2) . . . . ?
C2 C1 B7 B9 102.3(2) . . . . ?
C21 C1 B7 B8 109.9(3) . . . . ?
B9 C1 B7 B8 -140.0(2) . . . . ?
B1 C1 B7 B8 -102.3(2) . . . . ?
C2 C1 B7 B8 -37.61(19) . . . . ?
C21 C1 B7 B6 147.5(2) . . . . ?
B9 C1 B7 B6 -102.3(3) . . . . ?
B8 C1 B7 B6 37.7(2) . . . . ?
B1 C1 B7 B6 -64.6(3) . . . . ?
C2 C1 B7 B6 0.0(3) . . . . ?
B9 B5 B7 C1 38.4(2) . . . . ?
B3 B5 B7 C1 1.3(3) . . . . ?
B4 B5 B7 C1 -62.8(3) . . . . ?
B6 B5 B7 C1 -100.0(2) . . . . ?
B3 B5 B7 B9 -37.1(2) . . . . ?
B4 B5 B7 B9 -101.2(3) . . . . ?
B6 B5 B7 B9 -138.4(3) . . . . ?
B9 B5 B7 B8 100.2(2) . . . . ?
B3 B5 B7 B8 63.1(3) . . . . ?
B4 B5 B7 B8 -1.0(3) . . . . ?
B6 B5 B7 B8 -38.2(2) . . . . ?
B9 B5 B7 B6 138.4(3) . . . . ?
B3 B5 B7 B6 101.3(3) . . . . ?
B4 B5 B7 B6 37.2(2) . . . . ?
B8 B6 B7 C1 -37.4(2) . . . . ?
B10 B6 B7 C1 -0.4(3) . . . . ?
B4 B6 B7 C1 62.7(3) . . . . ?
B5 B6 B7 C1 99.4(3) . . . . ?
B8 B6 B7 B5 -136.8(3) . . . . ?
B10 B6 B7 B5 -99.8(3) . . . . ?
B4 B6 B7 B5 -36.7(2) . . . . ?
B8 B6 B7 B9 -99.4(2) . . . . ?
B10 B6 B7 B9 -62.4(3) . . . . ?
B4 B6 B7 B9 0.7(3) . . . . ?
B5 B6 B7 B9 37.4(2) . . . . ?
B10 B6 B7 B8 37.0(2) . . . . ?
B4 B6 B7 B8 100.1(3) . . . . ?
B5 B6 B7 B8 136.8(3) . . . . ?
C3 C2 B8 C1 -108.5(2) . . . . ?
B10 C2 B8 C1 138.1(2) . . . . ?
B2 C2 B8 C1 99.8(2) . . . . ?
B1 C2 B8 C1 32.12(18) . . . . ?
C3 C2 B8 B10 113.4(2) . . . . ?
B2 C2 B8 B10 -38.4(2) . . . . ?
B1 C2 B8 B10 -106.0(2) . . . . ?
C1 C2 B8 B10 -138.1(2) . . . . ?
C3 C2 B8 B6 151.4(2) . . . . ?
B10 C2 B8 B6 38.1(2) . . . . ?
B2 C2 B8 B6 -0.3(3) . . . . ?
B1 C2 B8 B6 -68.0(2) . . . . ?
C1 C2 B8 B6 -100.1(2) . . . . ?
C3 C2 B8 B7 -145.1(2) . . . . ?
B10 C2 B8 B7 101.5(2) . . . . ?
B2 C2 B8 B7 63.1(3) . . . . ?
B1 C2 B8 B7 -4.6(3) . . . . ?
C1 C2 B8 B7 -36.67(17) . . . . ?
C21 C1 B8 C2 108.9(2) . . . . ?
B7 C1 B8 C2 -138.1(2) . . . . ?
B9 C1 B8 C2 -99.8(2) . . . . ?
B1 C1 B8 C2 -32.20(18) . . . . ?
C21 C1 B8 B10 145.7(2) . . . . ?
B7 C1 B8 B10 -101.3(2) . . . . ?
B9 C1 B8 B10 -63.1(3) . . . . ?
B1 C1 B8 B10 4.6(3) . . . . ?
C2 C1 B8 B10 36.77(18) . . . . ?
C21 C1 B8 B6 -151.1(2) . . . . ?
B7 C1 B8 B6 -38.1(2) . . . . ?
B9 C1 B8 B6 0.2(3) . . . . ?
B1 C1 B8 B6 67.8(2) . . . . ?
C2 C1 B8 B6 100.0(2) . . . . ?
C21 C1 B8 B7 -113.0(2) . . . . ?
B9 C1 B8 B7 38.2(2) . . . . ?
B1 C1 B8 B7 105.9(2) . . . . ?
C2 C1 B8 B7 138.1(2) . . . . ?
B10 B6 B8 C2 -37.4(2) . . . . ?
B7 B6 B8 C2 101.2(2) . . . . ?
B4 B6 B8 C2 0.7(3) . . . . ?
B5 B6 B8 C2 63.4(3) . . . . ?
B10 B6 B8 C1 -101.4(2) . . . . ?
B7 B6 B8 C1 37.2(2) . . . . ?
B4 B6 B8 C1 -63.3(3) . . . . ?
B5 B6 B8 C1 -0.7(3) . . . . ?
B7 B6 B8 B10 138.6(2) . . . . ?
B4 B6 B8 B10 38.1(2) . . . . ?
B5 B6 B8 B10 100.7(3) . . . . ?
B10 B6 B8 B7 -138.6(2) . . . . ?
B4 B6 B8 B7 -100.5(3) . . . . ?
B5 B6 B8 B7 -37.8(2) . . . . ?
C1 B7 B8 C2 37.85(18) . . . . ?
B5 B7 B8 C2 -60.7(3) . . . . ?
B9 B7 B8 C2 2.6(3) . . . . ?
B6 B7 B8 C2 -99.3(2) . . . . ?
B5 B7 B8 C1 -98.5(2) . . . . ?
B9 B7 B8 C1 -35.21(19) . . . . ?
B6 B7 B8 C1 -137.1(2) . . . . ?
C1 B7 B8 B10 99.9(2) . . . . ?
B5 B7 B8 B10 1.4(3) . . . . ?
B9 B7 B8 B10 64.7(3) . . . . ?
B6 B7 B8 B10 -37.3(2) . . . . ?
C1 B7 B8 B6 137.1(2) . . . . ?
B5 B7 B8 B6 38.6(2) . . . . ?
B9 B7 B8 B6 101.9(3) . . . . ?
C21 C1 B9 B5 151.5(2) . . . . ?
B7 C1 B9 B5 38.7(2) . . . . ?
B8 C1 B9 B5 0.4(3) . . . . ?
B1 C1 B9 B5 -101.9(3) . . . . ?
C2 C1 B9 B5 -63.7(3) . . . . ?
C21 C1 B9 B7 112.8(3) . . . . ?
B8 C1 B9 B7 -38.3(2) . . . . ?
B1 C1 B9 B7 -140.5(2) . . . . ?
C2 C1 B9 B7 -102.4(2) . . . . ?
C21 C1 B9 B3 -145.9(2) . . . . ?
B7 C1 B9 B3 101.3(3) . . . . ?
B8 C1 B9 B3 63.0(3) . . . . ?
B1 C1 B9 B3 -39.2(2) . . . . ?
C2 C1 B9 B3 -1.1(3) . . . . ?
C21 C1 B9 B1 -106.6(2) . . . . ?
B7 C1 B9 B1 140.5(2) . . . . ?
B8 C1 B9 B1 102.2(2) . . . . ?
C2 C1 B9 B1 38.11(19) . . . . ?
B7 B5 B9 C1 -38.2(2) . . . . ?
B3 B5 B9 C1 100.4(2) . . . . ?
B4 B5 B9 C1 63.0(3) . . . . ?
B6 B5 B9 C1 -0.8(3) . . . . ?
B3 B5 B9 B7 138.6(2) . . . . ?
B4 B5 B9 B7 101.2(3) . . . . ?
B6 B5 B9 B7 37.5(2) . . . . ?
B7 B5 B9 B3 -138.6(2) . . . . ?
B4 B5 B9 B3 -37.4(2) . . . . ?
B6 B5 B9 B3 -101.2(3) . . . . ?
B7 B5 B9 B1 -100.6(2) . . . . ?
B3 B5 B9 B1 38.1(2) . . . . ?
B4 B5 B9 B1 0.7(3) . . . . ?
B6 B5 B9 B1 -63.1(3) . . . . ?
B5 B7 B9 C1 135.7(2) . . . . ?
B8 B7 B9 C1 35.25(19) . . . . ?
B6 B7 B9 C1 98.2(2) . . . . ?
C1 B7 B9 B5 -135.7(2) . . . . ?
B8 B7 B9 B5 -100.5(2) . . . . ?
B6 B7 B9 B5 -37.6(2) . . . . ?
C1 B7 B9 B3 -98.8(2) . . . . ?
B5 B7 B9 B3 37.0(2) . . . . ?
B8 B7 B9 B3 -63.5(3) . . . . ?
B6 B7 B9 B3 -0.6(3) . . . . ?
C1 B7 B9 B1 -35.11(19) . . . . ?
B5 B7 B9 B1 100.6(2) . . . . ?
B8 B7 B9 B1 0.1(3) . . . . ?
B6 B7 B9 B1 63.1(3) . . . . ?
B5 B3 B9 C1 -98.6(3) . . . . ?
B2 B3 B9 C1 1.3(3) . . . . ?
B4 B3 B9 C1 -61.5(3) . . . . ?
B1 B3 B9 C1 38.9(2) . . . . ?
B2 B3 B9 B5 99.9(3) . . . . ?
B4 B3 B9 B5 37.1(2) . . . . ?
B1 B3 B9 B5 137.4(2) . . . . ?
B5 B3 B9 B7 -36.8(2) . . . . ?
B2 B3 B9 B7 63.1(3) . . . . ?
B4 B3 B9 B7 0.3(3) . . . . ?
B1 B3 B9 B7 100.6(2) . . . . ?
B5 B3 B9 B1 -137.4(2) . . . . ?
B2 B3 B9 B1 -37.6(2) . . . . ?
B4 B3 B9 B1 -100.3(2) . . . . ?
C2 B1 B9 C1 -37.60(18) . . . . ?
B2 B1 B9 C1 -98.4(2) . . . . ?
B3 B1 B9 C1 -135.7(2) . . . . ?
C1 B1 B9 B5 97.8(2) . . . . ?
C2 B1 B9 B5 60.2(3) . . . . ?
B2 B1 B9 B5 -0.7(3) . . . . ?
B3 B1 B9 B5 -38.0(2) . . . . ?
C1 B1 B9 B7 34.78(19) . . . . ?
C2 B1 B9 B7 -2.8(3) . . . . ?
B2 B1 B9 B7 -63.7(3) . . . . ?
B3 B1 B9 B7 -100.9(3) . . . . ?
C1 B1 B9 B3 135.7(2) . . . . ?
C2 B1 B9 B3 98.1(2) . . . . ?
B2 B1 B9 B3 37.3(2) . . . . ?
C3 C2 B10 B8 -110.3(3) . . . . ?
B2 C2 B10 B8 139.6(2) . . . . ?
B1 C2 B10 B8 101.9(2) . . . . ?
C1 C2 B10 B8 37.50(18) . . . . ?
C3 C2 B10 B2 110.1(3) . . . . ?
B8 C2 B10 B2 -139.6(2) . . . . ?
B1 C2 B10 B2 -37.7(2) . . . . ?
C1 C2 B10 B2 -102.1(2) . . . . ?
C3 C2 B10 B6 -148.4(2) . . . . ?
B2 C2 B10 B6 101.5(2) . . . . ?
B8 C2 B10 B6 -38.1(2) . . . . ?
B1 C2 B10 B6 63.8(3) . . . . ?
C1 C2 B10 B6 -0.7(3) . . . . ?
C3 C2 B10 B4 148.2(2) . . . . ?
B2 C2 B10 B4 38.1(2) . . . . ?
B8 C2 B10 B4 -101.5(3) . . . . ?
B1 C2 B10 B4 0.4(3) . . . . ?
C1 C2 B10 B4 -64.0(3) . . . . ?
C1 B8 B10 C2 -37.84(17) . . . . ?
B6 B8 B10 C2 -137.0(2) . . . . ?
B7 B8 B10 C2 -99.7(2) . . . . ?
C2 B8 B10 B2 35.5(2) . . . . ?
C1 B8 B10 B2 -2.4(3) . . . . ?
B6 B8 B10 B2 -101.6(3) . . . . ?
B7 B8 B10 B2 -64.2(3) . . . . ?
C2 B8 B10 B6 137.0(2) . . . . ?
C1 B8 B10 B6 99.2(2) . . . . ?
B7 B8 B10 B6 37.3(2) . . . . ?
C2 B8 B10 B4 98.5(2) . . . . ?
C1 B8 B10 B4 60.6(3) . . . . ?
B6 B8 B10 B4 -38.6(2) . . . . ?
B7 B8 B10 B4 -1.2(3) . . . . ?
B4 B2 B10 C2 136.6(2) . . . . ?
B3 B2 B10 C2 98.8(2) . . . . ?
B1 B2 B10 C2 35.1(2) . . . . ?
C2 B2 B10 B8 -35.69(19) . . . . ?
B4 B2 B10 B8 101.0(2) . . . . ?
B3 B2 B10 B8 63.1(3) . . . . ?
B1 B2 B10 B8 -0.6(3) . . . . ?
C2 B2 B10 B6 -99.1(2) . . . . ?
B4 B2 B10 B6 37.5(2) . . . . ?
B3 B2 B10 B6 -0.3(3) . . . . ?
B1 B2 B10 B6 -64.0(3) . . . . ?
C2 B2 B10 B4 -136.6(2) . . . . ?
B3 B2 B10 B4 -37.8(2) . . . . ?
B1 B2 B10 B4 -101.5(3) . . . . ?
B8 B6 B10 C2 37.8(2) . . . . ?
B7 B6 B10 C2 0.7(3) . . . . ?
B4 B6 B10 C2 -99.2(2) . . . . ?
B5 B6 B10 C2 -61.7(3) . . . . ?
B7 B6 B10 B8 -37.1(2) . . . . ?
B4 B6 B10 B8 -137.0(2) . . . . ?
B5 B6 B10 B8 -99.5(3) . . . . ?
B8 B6 B10 B2 99.8(2) . . . . ?
B7 B6 B10 B2 62.7(3) . . . . ?
B4 B6 B10 B2 -37.2(2) . . . . ?
B5 B6 B10 B2 0.2(3) . . . . ?
B8 B6 B10 B4 137.0(2) . . . . ?
B7 B6 B10 B4 99.9(3) . . . . ?
B5 B6 B10 B4 37.4(2) . . . . ?
B2 B4 B10 C2 -37.7(2) . . . . ?
B5 B4 B10 C2 62.9(3) . . . . ?
B3 B4 B10 C2 -0.1(3) . . . . ?
B6 B4 B10 C2 100.7(2) . . . . ?
B2 B4 B10 B8 -99.9(2) . . . . ?
B5 B4 B10 B8 0.6(3) . . . . ?
B3 B4 B10 B8 -62.4(3) . . . . ?
B6 B4 B10 B8 38.4(2) . . . . ?
B5 B4 B10 B2 100.6(3) . . . . ?
B3 B4 B10 B2 37.5(2) . . . . ?
B6 B4 B10 B2 138.4(2) . . . . ?
B2 B4 B10 B6 -138.4(2) . . . . ?
B5 B4 B10 B6 -37.8(3) . . . . ?
B3 B4 B10 B6 -100.8(3) . . . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.088



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_A_a
_audit_block_doi                 10.5517/ccdc.csd.cc28w28j
_database_code_depnum_ccdc_archive 'CCDC 2111387'
loop_
_audit_author_name
_audit_author_address
'Zhaojin Wang'
;YCIT
China
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-01-28 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            'C2.42 H2.04 B0.35 N0.14'
_chemical_formula_weight         36.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   13.6658(4)
_cell_length_b                   15.1862(4)
_cell_length_c                   15.5361(4)
_cell_angle_alpha                96.1430(10)
_cell_angle_beta                 103.7210(10)
_cell_angle_gamma                111.943(2)
_cell_volume                     2836.00(14)
_cell_formula_units_Z            57
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.9995
_cell_measurement_theta_max      61.8478

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74314
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         63.877
_diffrn_reflns_theta_full        63.877
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9273
_reflns_number_gt                6072
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0687P)²+1.2415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9273
_refine_ls_number_parameters     791
_refine_ls_number_restraints     1235
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.018
_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
N1 N 1.0252(2) 1.10722(18) 0.87634(17) 0.0675(7) Uani 1 1 d . U . . .
N2 N 0.48439(15) 0.60540(14) 0.59743(13) 0.0391(5) Uani 1 1 d . U . . .
N3 N 0.44887(17) 0.41670(15) 0.82861(15) 0.0490(6) Uani 1 1 d . U . . .
N4 N 0.27081(17) 0.64066(16) 0.79931(14) 0.0467(5) Uani 1 1 d . U . . .
C1 C 1.02094(19) 0.81943(17) 0.60426(17) 0.0418(6) Uani 1 1 d . U . . .
C2 C 0.90911(19) 0.70690(17) 0.55236(16) 0.0389(6) Uani 1 1 d . U . . .
C3 C 1.0126(2) 0.89048(18) 0.67346(17) 0.0436(6) Uani 1 1 d . U . . .
C4 C 1.0681(2) 0.90304(19) 0.76424(18) 0.0523(7) Uani 1 1 d . U . . .
H4 H 1.103360 0.862878 0.780763 0.063 Uiso 1 1 calc R U . . .
C5 C 1.0722(2) 0.9733(2) 0.83031(19) 0.0566(7) Uani 1 1 d . U . . .
H5 H 1.110664 0.980004 0.890398 0.068 Uiso 1 1 calc R U . . .
C6 C 1.0205(2) 1.0338(2) 0.80921(19) 0.0543(7) Uani 1 1 d . U . . .
C7 C 0.9635(2) 1.0212(2) 0.7190(2) 0.0591(8) Uani 1 1 d . U . . .
H7 H 0.927176 1.060735 0.703030 0.071 Uiso 1 1 calc R U . . .
C8 C 0.9598(2) 0.9508(2) 0.65216(19) 0.0530(7) Uani 1 1 d . U . . .
H8 H 0.921127 0.943954 0.592089 0.064 Uiso 1 1 calc R U . . .
C9 C 1.1134(3) 1.1456(2) 0.9598(2) 0.0608(8) Uani 1 1 d . U . . .
C10 C 1.0924(3) 1.1569(2) 1.0419(2) 0.0744(9) Uani 1 1 d . U . . .
H10 H 1.020142 1.140631 1.043316 0.089 Uiso 1 1 calc R U . . .
C11 C 1.1775(4) 1.1921(3) 1.1216(2) 0.0869(11) Uani 1 1 d . U . . .
H11 H 1.162428 1.200174 1.176442 0.104 Uiso 1 1 calc R U . . .
C12 C 1.2842(4) 1.2153(2) 1.1215(2) 0.0848(10) Uani 1 1 d . U . . .
H12 H 1.341172 1.237417 1.175937 0.102 Uiso 1 1 calc R U . . .
C13 C 1.3064(3) 1.2057(2) 1.0401(3) 0.0821(10) Uani 1 1 d . U . . .
H13 H 1.378789 1.221662 1.039224 0.099 Uiso 1 1 calc R U . . .
C14 C 1.2218(3) 1.1725(2) 0.9600(2) 0.0737(9) Uani 1 1 d . U . . .
H14 H 1.237695 1.168058 0.905157 0.088 Uiso 1 1 calc R U . . .
C15 C 0.9311(3) 1.1289(2) 0.8695(2) 0.0615(8) Uani 1 1 d . U . . .
C16 C 0.9419(3) 1.2236(2) 0.8816(2) 0.0808(10) Uani 1 1 d . U . . .
H16 H 1.011247 1.274328 0.894205 0.097 Uiso 1 1 calc R U . . .
C17 C 0.8499(4) 1.2434(3) 0.8751(3) 0.0932(11) Uani 1 1 d . U . . .
H17 H 0.858169 1.307585 0.885150 0.112 Uiso 1 1 calc R U . . .
C18 C 0.7481(4) 1.1703(4) 0.8543(3) 0.1022(13) Uani 1 1 d . U . . .
H18 H 0.686285 1.184078 0.848107 0.123 Uiso 1 1 calc R U . . .
C19 C 0.7368(3) 1.0767(4) 0.8426(3) 0.1091(14) Uani 1 1 d . U . . .
H19 H 0.666878 1.026347 0.828759 0.131 Uiso 1 1 calc R U . . .
C20 C 0.8277(3) 1.0557(3) 0.8509(3) 0.0864(11) Uani 1 1 d . U . . .
H20 H 0.819045 0.991385 0.843900 0.104 Uiso 1 1 calc R U . . .
C21 C 0.80042(18) 0.68387(17) 0.57128(16) 0.0371(6) Uani 1 1 d . U . . .
C22 C 0.78256(19) 0.65317(18) 0.64988(16) 0.0423(6) Uani 1 1 d . U . . .
H22 H 0.841115 0.650956 0.693273 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6815(2) 0.62606(18) 0.66554(17) 0.0432(6) Uani 1 1 d . U . . .
H23 H 0.671891 0.606899 0.718942 0.052 Uiso 1 1 calc R U . . .
C24 C 0.59426(18) 0.62802(17) 0.59979(16) 0.0368(6) Uani 1 1 d . U . . .
C25 C 0.60964(18) 0.65865(17) 0.51972(16) 0.0366(6) Uani 1 1 d . U . . .
C26 C 0.71269(18) 0.68647(17) 0.50644(16) 0.0390(6) Uani 1 1 d . U . . .
H26 H 0.723180 0.707023 0.453748 0.047 Uiso 1 1 calc R U . . .
C27 C 0.50478(19) 0.65300(17) 0.46595(16) 0.0387(6) Uani 1 1 d . U . . .
C28 C 0.4692(2) 0.6723(2) 0.38131(18) 0.0509(7) Uani 1 1 d . U . . .
H28 H 0.518638 0.696576 0.348722 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3597(2) 0.6547(2) 0.3467(2) 0.0654(9) Uani 1 1 d . U . . .
H29 H 0.334641 0.666391 0.289862 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2861(2) 0.6197(2) 0.3961(2) 0.0654(9) Uani 1 1 d . U . . .
H30 H 0.212207 0.607836 0.371106 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3194(2) 0.6023(2) 0.48025(18) 0.0498(7) Uani 1 1 d . U . . .
H31 H 0.269725 0.579585 0.512981 0.060 Uiso 1 1 calc R U . . .
C32 C 0.42957(19) 0.61951(17) 0.51515(16) 0.0380(6) Uani 1 1 d . U . . .
C33 C 0.43863(18) 0.57796(17) 0.66850(16) 0.0382(6) Uani 1 1 d . U . . .
C34 C 0.45837(19) 0.50799(18) 0.71028(17) 0.0423(6) Uani 1 1 d . U . . .
H34 H 0.499018 0.477450 0.690187 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4181(2) 0.48306(18) 0.78184(17) 0.0438(6) Uani 1 1 d . U . . .
C36 C 0.3560(2) 0.52616(19) 0.81154(17) 0.0459(6) Uani 1 1 d . U . . .
H36 H 0.329339 0.509509 0.859993 0.055 Uiso 1 1 calc R U . . .
C37 C 0.33377(19) 0.59494(18) 0.76795(17) 0.0419(6) Uani 1 1 d . U . . .
C38 C 0.37506(19) 0.62143(17) 0.69749(16) 0.0394(6) Uani 1 1 d . U . . .
H38 H 0.360585 0.668173 0.669326 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5566(2) 0.44209(19) 0.88315(17) 0.0465(6) Uani 1 1 d . U . . .
C40 C 0.6413(3) 0.5334(2) 0.9176(2) 0.0677(8) Uani 1 1 d . U . . .
H40 H 0.630581 0.588915 0.907641 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7424(3) 0.5397(3) 0.9673(2) 0.0754(9) Uani 1 1 d . U . . .
H41 H 0.801493 0.600369 0.990027 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7579(3) 0.4577(3) 0.9841(2) 0.0699(9) Uani 1 1 d . U . . .
H42 H 0.827075 0.463980 1.017994 0.084 Uiso 1 1 calc R U . . .
C43 C 0.6729(3) 0.3672(2) 0.9514(2) 0.0607(8) Uani 1 1 d . U . . .
H43 H 0.683739 0.312384 0.963985 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5700(2) 0.35785(19) 0.89931(18) 0.0469(6) Uani 1 1 d . U . . .
C45 C 0.4673(2) 0.27715(19) 0.84936(18) 0.0501(7) Uani 1 1 d . U . . .
C46 C 0.4312(3) 0.1765(2) 0.8344(2) 0.0731(9) Uani 1 1 d . U . . .
H46 H 0.476231 0.149102 0.864395 0.088 Uiso 1 1 calc R U . . .
C47 C 0.3288(3) 0.1181(3) 0.7753(3) 0.0868(11) Uani 1 1 d . U . . .
H47 H 0.305333 0.050928 0.764512 0.104 Uiso 1 1 calc R U . . .
C48 C 0.2600(3) 0.1572(3) 0.7314(2) 0.0812(10) Uani 1 1 d . U . . .
H48 H 0.191043 0.115811 0.691339 0.097 Uiso 1 1 calc R U . . .
C49 C 0.2914(2) 0.2569(2) 0.7456(2) 0.0633(8) Uani 1 1 d . U . . .
H49 H 0.244590 0.283276 0.716675 0.076 Uiso 1 1 calc R U . . .
C50 C 0.3956(2) 0.31568(19) 0.80494(18) 0.0476(7) Uani 1 1 d . U . . .
C51 C 0.1663(2) 0.5922(2) 0.80912(17) 0.0481(7) Uani 1 1 d . U . . .
C52 C 0.0953(2) 0.4947(2) 0.77833(19) 0.0608(8) Uani 1 1 d . U . . .
H52 H 0.115108 0.450800 0.748195 0.073 Uiso 1 1 calc R U . . .
C53 C -0.0060(3) 0.4652(3) 0.7941(2) 0.0751(9) Uani 1 1 d . U . . .
H53 H -0.055667 0.400252 0.773789 0.090 Uiso 1 1 calc R U . . .
C54 C -0.0357(3) 0.5305(3) 0.8398(2) 0.0839(11) Uani 1 1 d . U . . .
H54 H -0.104321 0.508370 0.850182 0.101 Uiso 1 1 calc R U . . .
C55 C 0.0349(3) 0.6267(3) 0.8696(2) 0.0713(9) Uani 1 1 d . U . . .
H55 H 0.014298 0.670046 0.899712 0.086 Uiso 1 1 calc R U . . .
C56 C 0.1383(2) 0.6594(2) 0.85451(17) 0.0535(7) Uani 1 1 d . U . . .
C57 C 0.2294(2) 0.7531(2) 0.87379(18) 0.0541(7) Uani 1 1 d . U . . .
C58 C 0.2498(3) 0.8457(3) 0.9167(2) 0.0732(9) Uani 1 1 d . U . . .
H58 H 0.198288 0.855985 0.941374 0.088 Uiso 1 1 calc R U . . .
C59 C 0.3468(4) 0.9220(3) 0.9225(2) 0.0872(11) Uani 1 1 d . U . . .
H59 H 0.360586 0.984430 0.950673 0.105 Uiso 1 1 calc R U . . .
C60 C 0.4242(3) 0.9069(3) 0.8868(2) 0.0832(10) Uani 1 1 d . U . . .
H60 H 0.489280 0.959702 0.891274 0.100 Uiso 1 1 calc R U . . .
C61 C 0.4075(3) 0.8153(2) 0.8447(2) 0.0669(8) Uani 1 1 d . U . . .
H61 H 0.460602 0.805531 0.821951 0.080 Uiso 1 1 calc R U . . .
C62 C 0.3094(2) 0.7390(2) 0.83781(18) 0.0496(7) Uani 1 1 d . U . . .
C63A C 0.6563(5) 0.9040(5) 0.6199(5) 0.151(3) Uani 0.633(6) 1 d G U P A 1
H63A H 0.702461 0.872279 0.617750 0.181 Uiso 0.633(6) 1 calc R U P A 1
C64A C 0.5604(5) 0.8601(3) 0.6439(4) 0.106(2) Uani 0.633(6) 1 d G U P A 1
H64A H 0.542409 0.799029 0.657761 0.127 Uiso 0.633(6) 1 calc R U P A 1
C65A C 0.4914(4) 0.9075(4) 0.6471(4) 0.133(3) Uani 0.633(6) 1 d DG U P A 1
H65A H 0.427203 0.878127 0.663091 0.159 Uiso 0.633(6) 1 calc R U P A 1
C66A C 0.5182(5) 0.9988(4) 0.6263(4) 0.120(2) Uani 0.633(6) 1 d G U P A 1
C67A C 0.6141(5) 1.0427(3) 0.6023(4) 0.131(3) Uani 0.633(6) 1 d DG U P A 1
H67A H 0.632098 1.103727 0.588399 0.157 Uiso 0.633(6) 1 calc R U P A 1
C68A C 0.6831(4) 0.9953(5) 0.5991(5) 0.151(3) Uani 0.633(6) 1 d G U P A 1
H68A H 0.747305 1.024630 0.583068 0.181 Uiso 0.633(6) 1 calc R U P A 1
C69A C 0.4440(10) 1.0467(8) 0.6221(9) 0.204(4) Uani 0.633(6) 1 d D U P A 1
H69A H 0.484386 1.115022 0.627215 0.306 Uiso 0.633(6) 1 calc R U P A 1
H69B H 0.412298 1.037035 0.671104 0.306 Uiso 0.633(6) 1 calc R U P A 1
H69C H 0.386189 1.019768 0.565302 0.306 Uiso 0.633(6) 1 calc R U P A 1
C63B C 0.4998(10) 1.0746(8) 0.6426(9) 0.166(5) Uani 0.367(6) 1 d G U P A 2
H63B H 0.467071 1.117664 0.649399 0.199 Uiso 0.367(6) 1 calc R U P A 2
C64B C 0.6008(10) 1.1057(7) 0.6246(9) 0.165(5) Uani 0.367(6) 1 d G U P A 2
H64B H 0.635724 1.169602 0.619359 0.198 Uiso 0.367(6) 1 calc R U P A 2
C65B C 0.6497(9) 1.0413(9) 0.6144(9) 0.170(5) Uani 0.367(6) 1 d DG U P A 2
H65B H 0.717301 1.062151 0.602347 0.204 Uiso 0.367(6) 1 calc R U P A 2
C66B C 0.5975(9) 0.9458(8) 0.6222(8) 0.164(4) Uani 0.367(6) 1 d G U P A 2
C67B C 0.4965(9) 0.9147(7) 0.6402(8) 0.135(4) Uani 0.367(6) 1 d DG U P A 2
H67B H 0.461571 0.850821 0.645415 0.162 Uiso 0.367(6) 1 calc R U P A 2
C68B C 0.4476(8) 0.9791(9) 0.6504(8) 0.148(4) Uani 0.367(6) 1 d G U P A 2
H68B H 0.379993 0.958271 0.662427 0.177 Uiso 0.367(6) 1 calc R U P A 2
C69B C 0.6551(16) 0.8888(15) 0.6266(17) 0.205(7) Uani 0.367(6) 1 d D U P A 2
H69D H 0.604385 0.821582 0.612855 0.307 Uiso 0.367(6) 1 calc R U P A 2
H69E H 0.705429 0.905138 0.686566 0.307 Uiso 0.367(6) 1 calc R U P A 2
H69F H 0.695986 0.899509 0.583392 0.307 Uiso 0.367(6) 1 calc R U P A 2
B1 B 0.9121(2) 0.6711(2) 0.4462(2) 0.0470(7) Uani 1 1 d . U . . .
H1 H 0.836916 0.627413 0.389295 0.056 Uiso 1 1 calc R U . . .
B2 B 0.9585(2) 0.6205(2) 0.5355(2) 0.0470(7) Uani 1 1 d . U . . .
H2 H 0.914244 0.543867 0.537433 0.056 Uiso 1 1 calc R U . . .
B3 B 1.0364(2) 0.6551(2) 0.4589(2) 0.0534(8) Uani 1 1 d . U . . .
H3 H 1.043365 0.601231 0.410212 0.064 Uiso 1 1 calc R U . . .
B4 B 1.1039(2) 0.6803(2) 0.5764(2) 0.0502(8) Uani 1 1 d . U . . .
H4A H 1.154258 0.642452 0.605221 0.060 Uiso 1 1 calc R U . . .
B5 B 1.1484(3) 0.7682(3) 0.5108(2) 0.0563(8) Uani 1 1 d . U . . .
H5A H 1.227829 0.787647 0.496152 0.068 Uiso 1 1 calc R U . . .
B6 B 1.1411(2) 0.8050(2) 0.6200(2) 0.0497(8) Uani 1 1 d . U . . .
H6 H 1.215960 0.848470 0.677197 0.060 Uiso 1 1 calc R U . . .
B7 B 1.0947(3) 0.8560(2) 0.5303(2) 0.0534(8) Uani 1 1 d . U . . .
H7A H 1.138645 0.932633 0.528286 0.064 Uiso 1 1 calc R U . . .
B8 B 1.0283(3) 0.7628(2) 0.4307(2) 0.0545(8) Uani 1 1 d . U . . .
H8A H 1.028750 0.778811 0.363317 0.065 Uiso 1 1 calc R U . . .
B9 B 1.0229(2) 0.7142(2) 0.6351(2) 0.0437(7) Uani 1 1 d . U . . .
H9 H 1.019229 0.699467 0.702373 0.052 Uiso 1 1 calc R U . . .
B10 B 0.9490(2) 0.7960(2) 0.4916(2) 0.0453(7) Uani 1 1 d . U . . .
H10A H 0.897450 0.834008 0.465819 0.054 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
N1 C6 1.414(3) . ?
N1 C15 1.425(4) . ?
N1 C9 1.431(4) . ?
N2 C24 1.400(3) . ?
N2 C32 1.402(3) . ?
N2 C33 1.420(3) . ?
N3 C50 1.391(3) . ?
N3 C39 1.396(3) . ?
N3 C35 1.432(3) . ?
N4 C62 1.392(3) . ?
N4 C51 1.395(3) . ?
N4 C37 1.426(3) . ?
C1 C3 1.495(3) . ?
C1 B6 1.702(4) . ?
C1 B7 1.707(4) . ?
C1 B10 1.716(4) . ?
C1 B9 1.725(4) . ?
C1 C2 1.753(3) . ?
C2 C21 1.502(3) . ?
C2 B1 1.696(4) . ?
C2 B2 1.709(4) . ?
C2 B9 1.725(4) . ?
C2 B10 1.728(4) . ?
C3 C8 1.384(3) . ?
C3 C4 1.388(4) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(4) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.380(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.370(4) . ?
C15 C16 1.376(4) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.387(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(3) . ?
C25 C26 1.384(3) . ?
C25 C27 1.443(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(3) . ?
C27 C32 1.402(3) . ?
C28 C29 1.374(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C33 C34 1.379(3) . ?
C33 C38 1.394(3) . ?
C34 C35 1.381(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(4) . ?
C39 C44 1.398(3) . ?
C40 C41 1.377(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.438(4) . ?
C45 C46 1.393(4) . ?
C45 C50 1.404(4) . ?
C46 C47 1.370(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9300 . ?
C51 C52 1.385(4) . ?
C51 C56 1.397(4) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.368(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.440(4) . ?
C57 C58 1.384(4) . ?
C57 C62 1.412(4) . ?
C58 C59 1.371(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.382(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(4) . ?
C61 H61 0.9300 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C63A H63A 0.9300 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9300 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9300 . ?
C66A C67A 1.3900 . ?
C66A C69A 1.446(11) . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9300 . ?
C68A H68A 0.9300 . ?
C69A H69A 0.9600 . ?
C69A H69B 0.9600 . ?
C69A H69C 0.9600 . ?
C63B C64B 1.3900 . ?
C63B C68B 1.3900 . ?
C63B H63B 0.9300 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9300 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9300 . ?
C66B C69B 1.37(2) . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9300 . ?
C68B H68B 0.9300 . ?
C69B H69D 0.9600 . ?
C69B H69E 0.9600 . ?
C69B H69F 0.9600 . ?
B1 B2 1.759(4) . ?
B1 B8 1.767(4) . ?
B1 B3 1.773(4) . ?
B1 B10 1.783(4) . ?
B1 H1 1.1000 . ?
B2 B4 1.762(4) . ?
B2 B3 1.773(5) . ?
B2 B9 1.773(4) . ?
B2 H2 1.1000 . ?
B3 B5 1.760(5) . ?
B3 B4 1.767(5) . ?
B3 B8 1.773(5) . ?
B3 H3 1.1000 . ?
B4 B9 1.768(4) . ?
B4 B6 1.773(5) . ?
B4 B5 1.781(5) . ?
B4 H4A 1.1000 . ?
B5 B6 1.766(5) . ?
B5 B7 1.776(5) . ?
B5 B8 1.777(5) . ?
B5 H5A 1.1000 . ?
B6 B7 1.768(5) . ?
B6 B9 1.775(4) . ?
B6 H6 1.1000 . ?
B7 B10 1.765(4) . ?
B7 B8 1.768(5) . ?
B7 H7A 1.1000 . ?
B8 B10 1.765(4) . ?
B8 H8A 1.1000 . ?
B9 H9 1.1000 . ?
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
C6 N1 C15 119.7(2) . . ?
C6 N1 C9 120.4(2) . . ?
C15 N1 C9 118.6(2) . . ?
C24 N2 C32 108.24(18) . . ?
C24 N2 C33 125.51(19) . . ?
C32 N2 C33 126.17(18) . . ?
C50 N3 C39 107.9(2) . . ?
C50 N3 C35 126.4(2) . . ?
C39 N3 C35 122.2(2) . . ?
C62 N4 C51 108.4(2) . . ?
C62 N4 C37 125.7(2) . . ?
C51 N4 C37 125.3(2) . . ?
C3 C1 B6 119.4(2) . . ?
C3 C1 B7 122.0(2) . . ?
B6 C1 B7 62.48(18) . . ?
C3 C1 B10 121.1(2) . . ?
B6 C1 B10 112.5(2) . . ?
B7 C1 B10 62.08(17) . . ?
C3 C1 B9 116.6(2) . . ?
B6 C1 B9 62.39(16) . . ?
B7 C1 B9 112.9(2) . . ?
B10 C1 B9 110.5(2) . . ?
C3 C1 C2 120.63(19) . . ?
B6 C1 C2 109.18(19) . . ?
B7 C1 C2 109.28(19) . . ?
B10 C1 C2 59.71(15) . . ?
B9 C1 C2 59.47(15) . . ?
C21 C2 B1 120.2(2) . . ?
C21 C2 B2 122.2(2) . . ?
B1 C2 B2 62.22(17) . . ?
C21 C2 B9 120.5(2) . . ?
B1 C2 B9 112.39(19) . . ?
B2 C2 B9 62.16(16) . . ?
C21 C2 B10 117.22(19) . . ?
B1 C2 B10 62.77(17) . . ?
B2 C2 B10 112.8(2) . . ?
B9 C2 B10 109.98(19) . . ?
C21 C2 C1 120.30(18) . . ?
B1 C2 C1 109.14(18) . . ?
B2 C2 C1 109.03(18) . . ?
B9 C2 C1 59.44(15) . . ?
B10 C2 C1 59.08(15) . . ?
C8 C3 C4 117.2(2) . . ?
C8 C3 C1 123.9(2) . . ?
C4 C3 C1 118.8(2) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 117.7(2) . . ?
C5 C6 N1 121.8(3) . . ?
C7 C6 N1 120.5(3) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 N1 120.7(3) . . ?
C10 C9 N1 120.9(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 N1 120.6(3) . . ?
C16 C15 N1 120.9(3) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 C2 119.5(2) . . ?
C22 C21 C2 121.7(2) . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 N2 130.8(2) . . ?
C23 C24 C25 120.6(2) . . ?
N2 C24 C25 108.54(19) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C27 133.1(2) . . ?
C24 C25 C27 107.26(19) . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.5(2) . . ?
C28 C27 C25 133.5(2) . . ?
C32 C27 C25 107.0(2) . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 121.7(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 117.8(2) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C31 C32 C27 121.4(2) . . ?
C31 C32 N2 129.6(2) . . ?
C27 C32 N2 108.97(19) . . ?
C34 C33 C38 119.4(2) . . ?
C34 C33 N2 119.5(2) . . ?
C38 C33 N2 121.1(2) . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 N3 120.6(2) . . ?
C34 C35 N3 118.5(2) . . ?
C35 C36 C37 118.9(2) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 N4 120.1(2) . . ?
C36 C37 N4 119.1(2) . . ?
C37 C38 C33 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C40 C39 N3 128.4(2) . . ?
C40 C39 C44 122.2(2) . . ?
N3 C39 C44 109.4(2) . . ?
C41 C40 C39 117.6(3) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C45 134.8(3) . . ?
C39 C44 C45 106.6(2) . . ?
C46 C45 C50 118.6(3) . . ?
C46 C45 C44 134.0(3) . . ?
C50 C45 C44 107.3(2) . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 117.2(3) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 H49 121.4 . . ?
C49 C50 N3 129.0(2) . . ?
C49 C50 C45 122.2(3) . . ?
N3 C50 C45 108.7(2) . . ?
C52 C51 N4 128.6(2) . . ?
C52 C51 C56 122.3(3) . . ?
N4 C51 C56 109.0(3) . . ?
C53 C52 C51 117.3(3) . . ?
C53 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.4(3) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 118.7(3) . . ?
C51 C56 C57 107.2(2) . . ?
C55 C56 C57 134.1(3) . . ?
C58 C57 C62 119.3(3) . . ?
C58 C57 C56 133.9(3) . . ?
C62 C57 C56 106.7(2) . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 120.6(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 121.7(4) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C62 C61 C60 117.6(3) . . ?
C62 C61 H61 121.2 . . ?
C60 C61 H61 121.2 . . ?
C61 C62 N4 129.9(2) . . ?
C61 C62 C57 121.4(3) . . ?
N4 C62 C57 108.6(3) . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C68A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A C69A 118.5(5) . . ?
C65A C66A C69A 121.3(5) . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C66A C69A H69A 109.5 . . ?
C66A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C66A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C64B C63B C68B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C68B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C69B C66B C67B 120.6(8) . . ?
C69B C66B C65B 118.6(8) . . ?
C67B C66B C65B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C67B C68B C63B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
C66B C69B H69D 109.5 . . ?
C66B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C66B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C2 B1 B2 59.26(16) . . ?
C2 B1 B8 106.7(2) . . ?
B2 B1 B8 108.5(2) . . ?
C2 B1 B3 106.5(2) . . ?
B2 B1 B3 60.25(17) . . ?
B8 B1 B3 60.13(18) . . ?
C2 B1 B10 59.49(16) . . ?
B2 B1 B10 107.8(2) . . ?
B8 B1 B10 59.64(17) . . ?
B3 B1 B10 107.5(2) . . ?
C2 B1 H1 123.0 . . ?
B2 B1 H1 121.4 . . ?
B8 B1 H1 121.8 . . ?
B3 B1 H1 122.1 . . ?
B10 B1 H1 122.0 . . ?
C2 B2 B1 58.51(16) . . ?
C2 B2 B4 106.6(2) . . ?
B1 B2 B4 108.2(2) . . ?
C2 B2 B3 106.0(2) . . ?
B1 B2 B3 60.25(17) . . ?
B4 B2 B3 59.98(18) . . ?
C2 B2 B9 59.37(15) . . ?
B1 B2 B9 107.2(2) . . ?
B4 B2 B9 60.00(17) . . ?
B3 B2 B9 107.5(2) . . ?
C2 B2 H2 123.4 . . ?
B1 B2 H2 121.9 . . ?
B4 B2 H2 121.7 . . ?
B3 B2 H2 122.2 . . ?
B9 B2 H2 122.0 . . ?
B5 B3 B4 60.65(19) . . ?
B5 B3 B1 108.3(2) . . ?
B4 B3 B1 107.4(2) . . ?
B5 B3 B2 108.5(2) . . ?
B4 B3 B2 59.70(18) . . ?
B1 B3 B2 59.49(17) . . ?
B5 B3 B8 60.37(19) . . ?
B4 B3 B8 108.3(2) . . ?
B1 B3 B8 59.78(17) . . ?
B2 B3 B8 107.6(2) . . ?
B5 B3 H3 121.0 . . ?
B4 B3 H3 121.7 . . ?
B1 B3 H3 122.1 . . ?
B2 B3 H3 122.0 . . ?
B8 B3 H3 121.7 . . ?
B2 B4 B3 60.32(18) . . ?
B2 B4 B9 60.31(16) . . ?
B3 B4 B9 108.0(2) . . ?
B2 B4 B6 108.6(2) . . ?
B3 B4 B6 107.5(2) . . ?
B9 B4 B6 60.19(17) . . ?
B2 B4 B5 108.1(2) . . ?
B3 B4 B5 59.49(19) . . ?
B9 B4 B5 107.7(2) . . ?
B6 B4 B5 59.59(19) . . ?
B2 B4 H4A 121.2 . . ?
B3 B4 H4A 122.0 . . ?
B9 B4 H4A 121.6 . . ?
B6 B4 H4A 121.8 . . ?
B5 B4 H4A 122.2 . . ?
B3 B5 B6 108.1(2) . . ?
B3 B5 B7 108.3(2) . . ?
B6 B5 B7 59.88(18) . . ?
B3 B5 B8 60.18(19) . . ?
B6 B5 B8 107.4(2) . . ?
B7 B5 B8 59.70(18) . . ?
B3 B5 B4 59.86(19) . . ?
B6 B5 B4 59.97(18) . . ?
B7 B5 B4 107.8(2) . . ?
B8 B5 B4 107.5(2) . . ?
B3 B5 H5A 121.4 . . ?
B6 B5 H5A 121.9 . . ?
B7 B5 H5A 121.7 . . ?
B8 B5 H5A 122.1 . . ?
B4 B5 H5A 122.0 . . ?
C1 B6 B5 106.4(2) . . ?
C1 B6 B7 58.90(16) . . ?
B5 B6 B7 60.35(19) . . ?
C1 B6 B4 106.6(2) . . ?
B5 B6 B4 60.44(19) . . ?
B7 B6 B4 108.6(2) . . ?
C1 B6 B9 59.44(15) . . ?
B5 B6 B9 108.0(2) . . ?
B7 B6 B9 107.7(2) . . ?
B4 B6 B9 59.76(17) . . ?
C1 B6 H6 123.3 . . ?
B5 B6 H6 121.8 . . ?
B7 B6 H6 121.6 . . ?
B4 B6 H6 121.7 . . ?
B9 B6 H6 121.8 . . ?
C1 B7 B10 59.22(16) . . ?
C1 B7 B6 58.62(16) . . ?
B10 B7 B6 107.2(2) . . ?
C1 B7 B8 106.2(2) . . ?
B10 B7 B8 59.95(18) . . ?
B6 B7 B8 107.7(2) . . ?
C1 B7 B5 105.8(2) . . ?
B10 B7 B5 107.8(2) . . ?
B6 B7 B5 59.77(18) . . ?
B8 B7 B5 60.17(19) . . ?
C1 B7 H7A 123.6 . . ?
B10 B7 H7A 121.8 . . ?
B6 B7 H7A 122.2 . . ?
B8 B7 H7A 122.0 . . ?
B5 B7 H7A 122.1 . . ?
B10 B8 B1 60.63(17) . . ?
B10 B8 B7 59.94(17) . . ?
B1 B8 B7 108.7(2) . . ?
B10 B8 B3 108.3(2) . . ?
B1 B8 B3 60.10(17) . . ?
B7 B8 B3 108.0(2) . . ?
B10 B8 B5 107.8(2) . . ?
B1 B8 B5 107.8(2) . . ?
B7 B8 B5 60.14(19) . . ?
B3 B8 B5 59.45(19) . . ?
B10 B8 H8A 121.5 . . ?
B1 B8 H8A 121.3 . . ?
B7 B8 H8A 121.4 . . ?
B3 B8 H8A 121.8 . . ?
B5 B8 H8A 122.1 . . ?
C1 B9 C2 61.09(15) . . ?
C1 B9 B4 105.8(2) . . ?
C2 B9 B4 105.7(2) . . ?
C1 B9 B2 107.4(2) . . ?
C2 B9 B2 58.47(15) . . ?
B4 B9 B2 59.68(17) . . ?
C1 B9 B6 58.17(16) . . ?
C2 B9 B6 107.1(2) . . ?
B4 B9 B6 60.05(17) . . ?
B2 B9 B6 108.0(2) . . ?
C1 B9 H9 122.5 . . ?
C2 B9 H9 122.5 . . ?
B4 B9 H9 123.0 . . ?
B2 B9 H9 122.0 . . ?
B6 B9 H9 122.1 . . ?
C1 B10 C2 61.21(15) . . ?
C1 B10 B7 58.69(16) . . ?
C2 B10 B7 107.8(2) . . ?
C1 B10 B8 105.9(2) . . ?
C2 B10 B8 105.4(2) . . ?
B7 B10 B8 60.11(18) . . ?
C1 B10 B1 106.8(2) . . ?
C2 B10 B1 57.74(16) . . ?
B7 B10 B1 108.1(2) . . ?
B8 B10 B1 59.73(18) . . ?
C1 B10 H10A 122.4 . . ?
C2 B10 H10A 122.6 . . ?
B7 B10 H10A 121.5 . . ?
B8 B10 H10A 123.1 . . ?
B1 B10 H10A 122.4 . . ?

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
C3 C1 C2 C21 5.0(3) . . . . ?
B6 C1 C2 C21 149.0(2) . . . . ?
B7 C1 C2 C21 -144.4(2) . . . . ?
B10 C1 C2 C21 -105.5(2) . . . . ?
B9 C1 C2 C21 109.8(2) . . . . ?
C3 C1 C2 B1 149.9(2) . . . . ?
B6 C1 C2 B1 -66.0(2) . . . . ?
B7 C1 C2 B1 0.6(2) . . . . ?
B10 C1 C2 B1 39.44(19) . . . . ?
B9 C1 C2 B1 -105.3(2) . . . . ?
C3 C1 C2 B2 -143.8(2) . . . . ?
B6 C1 C2 B2 0.3(3) . . . . ?
B7 C1 C2 B2 66.9(2) . . . . ?
B10 C1 C2 B2 105.7(2) . . . . ?
B9 C1 C2 B2 -39.0(2) . . . . ?
C3 C1 C2 B9 -104.8(2) . . . . ?
B6 C1 C2 B9 39.2(2) . . . . ?
B7 C1 C2 B9 105.9(2) . . . . ?
B10 C1 C2 B9 144.7(2) . . . . ?
C3 C1 C2 B10 110.5(2) . . . . ?
B6 C1 C2 B10 -105.5(2) . . . . ?
B7 C1 C2 B10 -38.8(2) . . . . ?
B9 C1 C2 B10 -144.7(2) . . . . ?
B6 C1 C3 C8 140.1(3) . . . . ?
B7 C1 C3 C8 65.9(3) . . . . ?
B10 C1 C3 C8 -8.6(4) . . . . ?
B9 C1 C3 C8 -148.2(2) . . . . ?
C2 C1 C3 C8 -79.5(3) . . . . ?
B6 C1 C3 C4 -34.6(3) . . . . ?
B7 C1 C3 C4 -108.8(3) . . . . ?
B10 C1 C3 C4 176.7(2) . . . . ?
B9 C1 C3 C4 37.2(3) . . . . ?
C2 C1 C3 C4 105.8(3) . . . . ?
C8 C3 C4 C5 -1.0(4) . . . . ?
C1 C3 C4 C5 174.0(3) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 N1 -179.2(3) . . . . ?
C15 N1 C6 C5 -143.7(3) . . . . ?
C9 N1 C6 C5 23.3(4) . . . . ?
C15 N1 C6 C7 36.8(4) . . . . ?
C9 N1 C6 C7 -156.2(3) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
N1 C6 C7 C8 178.8(3) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C1 C3 C8 C7 -174.1(3) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C6 N1 C9 C14 46.8(4) . . . . ?
C15 N1 C9 C14 -146.1(3) . . . . ?
C6 N1 C9 C10 -133.4(3) . . . . ?
C15 N1 C9 C10 33.8(4) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
N1 C9 C10 C11 178.7(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C9 -2.0(5) . . . . ?
C10 C9 C14 C13 2.8(5) . . . . ?
N1 C9 C14 C13 -177.3(3) . . . . ?
C6 N1 C15 C20 46.8(4) . . . . ?
C9 N1 C15 C20 -120.4(3) . . . . ?
C6 N1 C15 C16 -133.3(3) . . . . ?
C9 N1 C15 C16 59.5(4) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
N1 C15 C16 C17 -179.8(3) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C16 C17 C18 C19 2.1(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
N1 C15 C20 C19 -178.7(3) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
B1 C2 C21 C26 -36.7(3) . . . . ?
B2 C2 C21 C26 -111.0(3) . . . . ?
B9 C2 C21 C26 174.6(2) . . . . ?
B10 C2 C21 C26 36.0(3) . . . . ?
C1 C2 C21 C26 104.4(3) . . . . ?
B1 C2 C21 C22 138.7(2) . . . . ?
B2 C2 C21 C22 64.4(3) . . . . ?
B9 C2 C21 C22 -10.0(3) . . . . ?
B10 C2 C21 C22 -148.5(2) . . . . ?
C1 C2 C21 C22 -80.2(3) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C2 C21 C22 C23 -175.9(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 N2 -179.5(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C32 N2 C24 C23 179.9(2) . . . . ?
C33 N2 C24 C23 3.0(4) . . . . ?
C32 N2 C24 C25 1.3(3) . . . . ?
C33 N2 C24 C25 -175.6(2) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
N2 C24 C25 C26 179.2(2) . . . . ?
C23 C24 C25 C27 -179.7(2) . . . . ?
N2 C24 C25 C27 -0.9(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C27 C25 C26 C21 -179.6(2) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C2 C21 C26 C25 175.3(2) . . . . ?
C26 C25 C27 C28 0.9(5) . . . . ?
C24 C25 C27 C28 -179.0(3) . . . . ?
C26 C25 C27 C32 -179.9(3) . . . . ?
C24 C25 C27 C32 0.2(3) . . . . ?
C32 C27 C28 C29 -2.2(4) . . . . ?
C25 C27 C28 C29 176.9(3) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C30 C31 C32 N2 -178.0(3) . . . . ?
C28 C27 C32 C31 2.0(4) . . . . ?
C25 C27 C32 C31 -177.3(2) . . . . ?
C28 C27 C32 N2 180.0(2) . . . . ?
C25 C27 C32 N2 0.6(3) . . . . ?
C24 N2 C32 C31 176.5(2) . . . . ?
C33 N2 C32 C31 -6.5(4) . . . . ?
C24 N2 C32 C27 -1.2(3) . . . . ?
C33 N2 C32 C27 175.7(2) . . . . ?
C24 N2 C33 C34 -47.4(3) . . . . ?
C32 N2 C33 C34 136.1(2) . . . . ?
C24 N2 C33 C38 131.8(2) . . . . ?
C32 N2 C33 C38 -44.6(3) . . . . ?
C38 C33 C34 C35 -1.7(4) . . . . ?
N2 C33 C34 C35 177.5(2) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C33 C34 C35 N3 -174.4(2) . . . . ?
C50 N3 C35 C36 97.7(3) . . . . ?
C39 N3 C35 C36 -106.2(3) . . . . ?
C50 N3 C35 C34 -86.7(3) . . . . ?
C39 N3 C35 C34 69.3(3) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
N3 C35 C36 C37 175.9(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C35 C36 C37 N4 -179.2(2) . . . . ?
C62 N4 C37 C38 -62.8(3) . . . . ?
C51 N4 C37 C38 127.5(3) . . . . ?
C62 N4 C37 C36 114.9(3) . . . . ?
C51 N4 C37 C36 -54.8(3) . . . . ?
C36 C37 C38 C33 0.9(4) . . . . ?
N4 C37 C38 C33 178.6(2) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
N2 C33 C38 C37 -178.5(2) . . . . ?
C50 N3 C39 C40 175.5(3) . . . . ?
C35 N3 C39 C40 15.6(4) . . . . ?
C50 N3 C39 C44 -3.9(3) . . . . ?
C35 N3 C39 C44 -163.8(2) . . . . ?
N3 C39 C40 C41 -177.6(3) . . . . ?
C44 C39 C40 C41 1.8(4) . . . . ?
C39 C40 C41 C42 -1.6(5) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
C42 C43 C44 C39 -0.9(4) . . . . ?
C42 C43 C44 C45 174.3(3) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
N3 C39 C44 C43 178.9(2) . . . . ?
C40 C39 C44 C45 -177.0(3) . . . . ?
N3 C39 C44 C45 2.4(3) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C39 C44 C45 C46 176.1(3) . . . . ?
C43 C44 C45 C50 -175.7(3) . . . . ?
C39 C44 C45 C50 -0.1(3) . . . . ?
C50 C45 C46 C47 1.9(4) . . . . ?
C44 C45 C46 C47 -174.0(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C48 C49 C50 N3 177.3(3) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C39 N3 C50 C49 -173.9(3) . . . . ?
C35 N3 C50 C49 -15.0(4) . . . . ?
C39 N3 C50 C45 3.8(3) . . . . ?
C35 N3 C50 C45 162.7(2) . . . . ?
C46 C45 C50 C49 -1.3(4) . . . . ?
C44 C45 C50 C49 175.6(2) . . . . ?
C46 C45 C50 N3 -179.2(2) . . . . ?
C44 C45 C50 N3 -2.3(3) . . . . ?
C62 N4 C51 C52 177.5(3) . . . . ?
C37 N4 C51 C52 -11.3(4) . . . . ?
C62 N4 C51 C56 -0.4(3) . . . . ?
C37 N4 C51 C56 170.8(2) . . . . ?
N4 C51 C52 C53 -177.7(3) . . . . ?
C56 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
N4 C51 C56 C55 178.4(2) . . . . ?
C52 C51 C56 C57 -178.3(2) . . . . ?
N4 C51 C56 C57 -0.2(3) . . . . ?
C54 C55 C56 C51 0.0(4) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C51 C56 C57 C58 -179.7(3) . . . . ?
C55 C56 C57 C58 2.0(5) . . . . ?
C51 C56 C57 C62 0.8(3) . . . . ?
C55 C56 C57 C62 -177.5(3) . . . . ?
C62 C57 C58 C59 0.8(4) . . . . ?
C56 C57 C58 C59 -178.7(3) . . . . ?
C57 C58 C59 C60 -0.7(5) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C59 C60 C61 C62 1.2(5) . . . . ?
C60 C61 C62 N4 179.9(3) . . . . ?
C60 C61 C62 C57 -1.2(4) . . . . ?
C51 N4 C62 C61 180.0(3) . . . . ?
C37 N4 C62 C61 8.8(4) . . . . ?
C51 N4 C62 C57 0.9(3) . . . . ?
C37 N4 C62 C57 -170.2(2) . . . . ?
C58 C57 C62 C61 0.2(4) . . . . ?
C56 C57 C62 C61 179.8(2) . . . . ?
C58 C57 C62 N4 179.4(2) . . . . ?
C56 C57 C62 N4 -1.0(3) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C64A C65A C66A C69A 175.2(8) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C69A C66A C67A C68A -175.3(7) . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C68B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C69B -169.5(14) . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C69B C66B C67B C68B 169.3(15) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C63B 0.0 . . . . ?
C64B C63B C68B C67B 0.0 . . . . ?
C21 C2 B1 B2 -113.0(2) . . . . ?
B9 C2 B1 B2 38.0(2) . . . . ?
B10 C2 B1 B2 139.8(2) . . . . ?
C1 C2 B1 B2 102.0(2) . . . . ?
C21 C2 B1 B8 145.1(2) . . . . ?
B2 C2 B1 B8 -101.9(2) . . . . ?
B9 C2 B1 B8 -63.9(3) . . . . ?
B10 C2 B1 B8 37.9(2) . . . . ?
C1 C2 B1 B8 0.1(2) . . . . ?
C21 C2 B1 B3 -151.9(2) . . . . ?
B2 C2 B1 B3 -38.9(2) . . . . ?
B9 C2 B1 B3 -0.8(3) . . . . ?
B10 C2 B1 B3 100.9(2) . . . . ?
C1 C2 B1 B3 63.1(2) . . . . ?
C21 C2 B1 B10 107.2(2) . . . . ?
B2 C2 B1 B10 -139.8(2) . . . . ?
B9 C2 B1 B10 -101.8(2) . . . . ?
C1 C2 B1 B10 -37.80(18) . . . . ?
C21 C2 B2 B1 109.8(3) . . . . ?
B9 C2 B2 B1 -139.9(2) . . . . ?
B10 C2 B2 B1 -38.5(2) . . . . ?
C1 C2 B2 B1 -102.1(2) . . . . ?
C21 C2 B2 B4 -148.7(2) . . . . ?
B1 C2 B2 B4 101.5(2) . . . . ?
B9 C2 B2 B4 -38.4(2) . . . . ?
B10 C2 B2 B4 62.9(3) . . . . ?
C1 C2 B2 B4 -0.7(3) . . . . ?
C21 C2 B2 B3 148.5(2) . . . . ?
B1 C2 B2 B3 38.7(2) . . . . ?
B9 C2 B2 B3 -101.2(2) . . . . ?
B10 C2 B2 B3 0.2(3) . . . . ?
C1 C2 B2 B3 -63.4(2) . . . . ?
C21 C2 B2 B9 -110.3(2) . . . . ?
B1 C2 B2 B9 139.9(2) . . . . ?
B10 C2 B2 B9 101.4(2) . . . . ?
C1 C2 B2 B9 37.77(19) . . . . ?
B8 B1 B2 C2 98.9(2) . . . . ?
B3 B1 B2 C2 136.2(2) . . . . ?
B10 B1 B2 C2 35.77(18) . . . . ?
C2 B1 B2 B4 -98.8(2) . . . . ?
B8 B1 B2 B4 0.1(3) . . . . ?
B3 B1 B2 B4 37.4(2) . . . . ?
B10 B1 B2 B4 -63.0(3) . . . . ?
C2 B1 B2 B3 -136.2(2) . . . . ?
B8 B1 B2 B3 -37.3(2) . . . . ?
B10 B1 B2 B3 -100.4(2) . . . . ?
C2 B1 B2 B9 -35.45(18) . . . . ?
B8 B1 B2 B9 63.4(3) . . . . ?
B3 B1 B2 B9 100.7(2) . . . . ?
B10 B1 B2 B9 0.3(3) . . . . ?
C2 B1 B3 B5 -62.7(3) . . . . ?
B2 B1 B3 B5 -101.1(2) . . . . ?
B8 B1 B3 B5 37.3(2) . . . . ?
B10 B1 B3 B5 -0.2(3) . . . . ?
C2 B1 B3 B4 1.3(3) . . . . ?
B2 B1 B3 B4 -37.1(2) . . . . ?
B8 B1 B3 B4 101.4(2) . . . . ?
B10 B1 B3 B4 63.8(3) . . . . ?
C2 B1 B3 B2 38.4(2) . . . . ?
B8 B1 B3 B2 138.5(2) . . . . ?
B10 B1 B3 B2 100.9(2) . . . . ?
C2 B1 B3 B8 -100.1(2) . . . . ?
B2 B1 B3 B8 -138.5(2) . . . . ?
B10 B1 B3 B8 -37.6(2) . . . . ?
C2 B2 B3 B5 62.9(3) . . . . ?
B1 B2 B3 B5 100.8(2) . . . . ?
B4 B2 B3 B5 -37.4(2) . . . . ?
B9 B2 B3 B5 0.6(3) . . . . ?
C2 B2 B3 B4 100.3(2) . . . . ?
B1 B2 B3 B4 138.2(2) . . . . ?
B9 B2 B3 B4 38.0(2) . . . . ?
C2 B2 B3 B1 -37.90(19) . . . . ?
B4 B2 B3 B1 -138.2(2) . . . . ?
B9 B2 B3 B1 -100.2(2) . . . . ?
C2 B2 B3 B8 -1.0(3) . . . . ?
B1 B2 B3 B8 36.9(2) . . . . ?
B4 B2 B3 B8 -101.3(2) . . . . ?
B9 B2 B3 B8 -63.2(3) . . . . ?
C2 B2 B4 B3 -99.1(2) . . . . ?
B1 B2 B4 B3 -37.5(2) . . . . ?
B9 B2 B4 B3 -137.3(2) . . . . ?
C2 B2 B4 B9 38.14(19) . . . . ?
B1 B2 B4 B9 99.7(2) . . . . ?
B3 B2 B4 B9 137.3(2) . . . . ?
C2 B2 B4 B6 0.8(3) . . . . ?
B1 B2 B4 B6 62.4(3) . . . . ?
B3 B2 B4 B6 99.9(2) . . . . ?
B9 B2 B4 B6 -37.3(2) . . . . ?
C2 B2 B4 B5 -62.3(3) . . . . ?
B1 B2 B4 B5 -0.7(3) . . . . ?
B3 B2 B4 B5 36.8(2) . . . . ?
B9 B2 B4 B5 -100.4(2) . . . . ?
B5 B3 B4 B2 138.6(2) . . . . ?
B1 B3 B4 B2 37.0(2) . . . . ?
B8 B3 B4 B2 100.1(2) . . . . ?
B5 B3 B4 B9 100.3(2) . . . . ?
B1 B3 B4 B9 -1.3(3) . . . . ?
B2 B3 B4 B9 -38.3(2) . . . . ?
B8 B3 B4 B9 61.8(3) . . . . ?
B5 B3 B4 B6 36.8(2) . . . . ?
B1 B3 B4 B6 -64.9(3) . . . . ?
B2 B3 B4 B6 -101.8(2) . . . . ?
B8 B3 B4 B6 -1.7(3) . . . . ?
B1 B3 B4 B5 -101.6(2) . . . . ?
B2 B3 B4 B5 -138.6(2) . . . . ?
B8 B3 B4 B5 -38.5(2) . . . . ?
B4 B3 B5 B6 -37.1(2) . . . . ?
B1 B3 B5 B6 63.0(3) . . . . ?
B2 B3 B5 B6 0.0(3) . . . . ?
B8 B3 B5 B6 100.1(2) . . . . ?
B4 B3 B5 B7 -100.4(2) . . . . ?
B1 B3 B5 B7 -0.4(3) . . . . ?
B2 B3 B5 B7 -63.4(3) . . . . ?
B8 B3 B5 B7 36.7(2) . . . . ?
B4 B3 B5 B8 -137.2(2) . . . . ?
B1 B3 B5 B8 -37.1(2) . . . . ?
B2 B3 B5 B8 -100.1(2) . . . . ?
B1 B3 B5 B4 100.1(2) . . . . ?
B2 B3 B5 B4 37.0(2) . . . . ?
B8 B3 B5 B4 137.2(2) . . . . ?
B2 B4 B5 B3 -37.2(2) . . . . ?
B9 B4 B5 B3 -100.9(2) . . . . ?
B6 B4 B5 B3 -138.6(2) . . . . ?
B2 B4 B5 B6 101.4(2) . . . . ?
B3 B4 B5 B6 138.6(2) . . . . ?
B9 B4 B5 B6 37.7(2) . . . . ?
B2 B4 B5 B7 64.0(3) . . . . ?
B3 B4 B5 B7 101.2(2) . . . . ?
B9 B4 B5 B7 0.3(3) . . . . ?
B6 B4 B5 B7 -37.4(2) . . . . ?
B2 B4 B5 B8 1.0(3) . . . . ?
B3 B4 B5 B8 38.2(2) . . . . ?
B9 B4 B5 B8 -62.7(3) . . . . ?
B6 B4 B5 B8 -100.3(2) . . . . ?
C3 C1 B6 B5 -151.9(2) . . . . ?
B7 C1 B6 B5 -38.7(2) . . . . ?
B10 C1 B6 B5 -0.7(3) . . . . ?
B9 C1 B6 B5 101.5(2) . . . . ?
C2 C1 B6 B5 63.6(2) . . . . ?
C3 C1 B6 B7 -113.1(3) . . . . ?
B10 C1 B6 B7 38.0(2) . . . . ?
B9 C1 B6 B7 140.2(2) . . . . ?
C2 C1 B6 B7 102.3(2) . . . . ?
C3 C1 B6 B4 144.8(2) . . . . ?
B7 C1 B6 B4 -102.0(2) . . . . ?
B10 C1 B6 B4 -64.0(3) . . . . ?
B9 C1 B6 B4 38.2(2) . . . . ?
C2 C1 B6 B4 0.3(3) . . . . ?
C3 C1 B6 B9 106.6(3) . . . . ?
B7 C1 B6 B9 -140.2(2) . . . . ?
B10 C1 B6 B9 -102.2(2) . . . . ?
C2 C1 B6 B9 -37.93(19) . . . . ?
B3 B5 B6 C1 -63.0(3) . . . . ?
B7 B5 B6 C1 38.0(2) . . . . ?
B8 B5 B6 C1 0.5(3) . . . . ?
B4 B5 B6 C1 -100.1(2) . . . . ?
B3 B5 B6 B7 -101.1(2) . . . . ?
B8 B5 B6 B7 -37.6(2) . . . . ?
B4 B5 B6 B7 -138.1(2) . . . . ?
B3 B5 B6 B4 37.0(2) . . . . ?
B7 B5 B6 B4 138.1(2) . . . . ?
B8 B5 B6 B4 100.5(2) . . . . ?
B3 B5 B6 B9 -0.5(3) . . . . ?
B7 B5 B6 B9 100.5(2) . . . . ?
B8 B5 B6 B9 63.0(3) . . . . ?
B4 B5 B6 B9 -37.5(2) . . . . ?
B2 B4 B6 C1 -0.7(3) . . . . ?
B3 B4 B6 C1 63.1(3) . . . . ?
B9 B4 B6 C1 -38.04(19) . . . . ?
B5 B4 B6 C1 99.8(2) . . . . ?
B2 B4 B6 B5 -100.5(2) . . . . ?
B3 B4 B6 B5 -36.7(2) . . . . ?
B9 B4 B6 B5 -137.9(2) . . . . ?
B2 B4 B6 B7 -62.7(3) . . . . ?
B3 B4 B6 B7 1.0(3) . . . . ?
B9 B4 B6 B7 -100.1(2) . . . . ?
B5 B4 B6 B7 37.8(2) . . . . ?
B2 B4 B6 B9 37.4(2) . . . . ?
B3 B4 B6 B9 101.2(2) . . . . ?
B5 B4 B6 B9 137.9(2) . . . . ?
C3 C1 B7 B10 -111.0(3) . . . . ?
B6 C1 B7 B10 139.9(2) . . . . ?
B9 C1 B7 B10 101.9(2) . . . . ?
C2 C1 B7 B10 37.80(19) . . . . ?
C3 C1 B7 B6 109.0(3) . . . . ?
B10 C1 B7 B6 -139.9(2) . . . . ?
B9 C1 B7 B6 -38.0(2) . . . . ?
C2 C1 B7 B6 -102.1(2) . . . . ?
C3 C1 B7 B8 -149.8(2) . . . . ?
B6 C1 B7 B8 101.1(2) . . . . ?
B10 C1 B7 B8 -38.8(2) . . . . ?
B9 C1 B7 B8 63.1(3) . . . . ?
C2 C1 B7 B8 -1.0(3) . . . . ?
C3 C1 B7 B5 147.3(2) . . . . ?
B6 C1 B7 B5 38.3(2) . . . . ?
B10 C1 B7 B5 -101.6(2) . . . . ?
B9 C1 B7 B5 0.3(3) . . . . ?
C2 C1 B7 B5 -63.8(2) . . . . ?
B5 B6 B7 C1 136.4(2) . . . . ?
B4 B6 B7 C1 98.6(2) . . . . ?
B9 B6 B7 C1 35.33(19) . . . . ?
C1 B6 B7 B10 -35.4(2) . . . . ?
B5 B6 B7 B10 101.0(2) . . . . ?
B4 B6 B7 B10 63.2(3) . . . . ?
B9 B6 B7 B10 0.0(3) . . . . ?
C1 B6 B7 B8 -98.5(2) . . . . ?
B5 B6 B7 B8 37.8(2) . . . . ?
B4 B6 B7 B8 0.0(3) . . . . ?
B9 B6 B7 B8 -63.2(3) . . . . ?
C1 B6 B7 B5 -136.4(2) . . . . ?
B4 B6 B7 B5 -37.8(2) . . . . ?
B9 B6 B7 B5 -101.0(2) . . . . ?
B3 B5 B7 C1 63.0(3) . . . . ?
B6 B5 B7 C1 -37.8(2) . . . . ?
B8 B5 B7 C1 99.9(2) . . . . ?
B4 B5 B7 C1 -0.4(3) . . . . ?
B3 B5 B7 B10 0.8(3) . . . . ?
B6 B5 B7 B10 -99.9(2) . . . . ?
B8 B5 B7 B10 37.8(2) . . . . ?
B4 B5 B7 B10 -62.5(3) . . . . ?
B3 B5 B7 B6 100.7(2) . . . . ?
B8 B5 B7 B6 137.6(2) . . . . ?
B4 B5 B7 B6 37.4(2) . . . . ?
B3 B5 B7 B8 -36.9(2) . . . . ?
B6 B5 B7 B8 -137.6(2) . . . . ?
B4 B5 B7 B8 -100.2(2) . . . . ?
C2 B1 B8 B10 -37.80(19) . . . . ?
B2 B1 B8 B10 -100.3(2) . . . . ?
B3 B1 B8 B10 -137.6(2) . . . . ?
C2 B1 B8 B7 -0.7(3) . . . . ?
B2 B1 B8 B7 -63.1(3) . . . . ?
B3 B1 B8 B7 -100.5(2) . . . . ?
B10 B1 B8 B7 37.1(2) . . . . ?
C2 B1 B8 B3 99.8(2) . . . . ?
B2 B1 B8 B3 37.4(2) . . . . ?
B10 B1 B8 B3 137.6(2) . . . . ?
C2 B1 B8 B5 63.0(3) . . . . ?
B2 B1 B8 B5 0.5(3) . . . . ?
B3 B1 B8 B5 -36.8(2) . . . . ?
B10 B1 B8 B5 100.8(2) . . . . ?
C1 B7 B8 B10 38.45(19) . . . . ?
B6 B7 B8 B10 100.0(2) . . . . ?
B5 B7 B8 B10 137.6(2) . . . . ?
C1 B7 B8 B1 1.0(3) . . . . ?
B10 B7 B8 B1 -37.4(2) . . . . ?
B6 B7 B8 B1 62.6(3) . . . . ?
B5 B7 B8 B1 100.2(2) . . . . ?
C1 B7 B8 B3 -62.6(3) . . . . ?
B10 B7 B8 B3 -101.1(2) . . . . ?
B6 B7 B8 B3 -1.1(3) . . . . ?
B5 B7 B8 B3 36.5(2) . . . . ?
C1 B7 B8 B5 -99.2(2) . . . . ?
B10 B7 B8 B5 -137.6(2) . . . . ?
B6 B7 B8 B5 -37.7(2) . . . . ?
B5 B3 B8 B10 -100.3(2) . . . . ?
B4 B3 B8 B10 -61.7(3) . . . . ?
B1 B3 B8 B10 38.2(2) . . . . ?
B2 B3 B8 B10 1.4(3) . . . . ?
B5 B3 B8 B1 -138.5(2) . . . . ?
B4 B3 B8 B1 -99.9(2) . . . . ?
B2 B3 B8 B1 -36.8(2) . . . . ?
B5 B3 B8 B7 -36.8(2) . . . . ?
B4 B3 B8 B7 1.8(3) . . . . ?
B1 B3 B8 B7 101.7(2) . . . . ?
B2 B3 B8 B7 64.8(3) . . . . ?
B4 B3 B8 B5 38.6(2) . . . . ?
B1 B3 B8 B5 138.5(2) . . . . ?
B2 B3 B8 B5 101.7(2) . . . . ?
B3 B5 B8 B10 101.1(2) . . . . ?
B6 B5 B8 B10 -0.1(3) . . . . ?
B7 B5 B8 B10 -37.8(2) . . . . ?
B4 B5 B8 B10 63.1(3) . . . . ?
B3 B5 B8 B1 37.1(2) . . . . ?
B6 B5 B8 B1 -64.1(3) . . . . ?
B7 B5 B8 B1 -101.8(2) . . . . ?
B4 B5 B8 B1 -1.0(3) . . . . ?
B3 B5 B8 B7 138.9(2) . . . . ?
B6 B5 B8 B7 37.6(2) . . . . ?
B4 B5 B8 B7 100.8(2) . . . . ?
B6 B5 B8 B3 -101.2(2) . . . . ?
B7 B5 B8 B3 -138.9(2) . . . . ?
B4 B5 B8 B3 -38.1(2) . . . . ?
C3 C1 B9 C2 111.5(2) . . . . ?
B6 C1 B9 C2 -137.6(2) . . . . ?
B7 C1 B9 C2 -99.6(2) . . . . ?
B10 C1 B9 C2 -32.19(18) . . . . ?
C3 C1 B9 B4 -149.1(2) . . . . ?
B6 C1 B9 B4 -38.1(2) . . . . ?
B7 C1 B9 B4 -0.1(3) . . . . ?
B10 C1 B9 B4 67.3(2) . . . . ?
C2 C1 B9 B4 99.5(2) . . . . ?
C3 C1 B9 B2 148.4(2) . . . . ?
B6 C1 B9 B2 -100.7(2) . . . . ?
B7 C1 B9 B2 -62.7(3) . . . . ?
B10 C1 B9 B2 4.7(3) . . . . ?
C2 C1 B9 B2 36.93(17) . . . . ?
C3 C1 B9 B6 -110.9(2) . . . . ?
B7 C1 B9 B6 38.0(2) . . . . ?
B10 C1 B9 B6 105.4(2) . . . . ?
C2 C1 B9 B6 137.6(2) . . . . ?
C21 C2 B9 C1 -109.4(2) . . . . ?
B1 C2 B9 C1 99.7(2) . . . . ?
B2 C2 B9 C1 137.7(2) . . . . ?
B10 C2 B9 C1 31.83(19) . . . . ?
C21 C2 B9 B4 150.9(2) . . . . ?
B1 C2 B9 B4 0.0(3) . . . . ?
B2 C2 B9 B4 38.1(2) . . . . ?
B10 C2 B9 B4 -67.8(2) . . . . ?
C1 C2 B9 B4 -99.7(2) . . . . ?
C21 C2 B9 B2 112.9(2) . . . . ?
B1 C2 B9 B2 -38.0(2) . . . . ?
B10 C2 B9 B2 -105.9(2) . . . . ?
C1 C2 B9 B2 -137.7(2) . . . . ?
C21 C2 B9 B6 -146.2(2) . . . . ?
B1 C2 B9 B6 62.9(3) . . . . ?
B2 C2 B9 B6 100.9(2) . . . . ?
B10 C2 B9 B6 -5.0(3) . . . . ?
C1 C2 B9 B6 -36.81(18) . . . . ?
B2 B4 B9 C1 -101.2(2) . . . . ?
B3 B4 B9 C1 -62.9(3) . . . . ?
B6 B4 B9 C1 37.28(19) . . . . ?
B5 B4 B9 C1 -0.1(3) . . . . ?
B2 B4 B9 C2 -37.50(19) . . . . ?
B3 B4 B9 C2 0.8(3) . . . . ?
B6 B4 B9 C2 101.0(2) . . . . ?
B5 B4 B9 C2 63.6(3) . . . . ?
B3 B4 B9 B2 38.3(2) . . . . ?
B6 B4 B9 B2 138.5(2) . . . . ?
B5 B4 B9 B2 101.1(2) . . . . ?
B2 B4 B9 B6 -138.5(2) . . . . ?
B3 B4 B9 B6 -100.2(2) . . . . ?
B5 B4 B9 B6 -37.4(2) . . . . ?
C2 B2 B9 C1 -38.10(17) . . . . ?
B1 B2 B9 C1 -3.0(3) . . . . ?
B4 B2 B9 C1 98.5(2) . . . . ?
B3 B2 B9 C1 60.4(2) . . . . ?
B1 B2 B9 C2 35.09(18) . . . . ?
B4 B2 B9 C2 136.6(2) . . . . ?
B3 B2 B9 C2 98.5(2) . . . . ?
C2 B2 B9 B4 -136.6(2) . . . . ?
B1 B2 B9 B4 -101.5(2) . . . . ?
B3 B2 B9 B4 -38.0(2) . . . . ?
C2 B2 B9 B6 -99.5(2) . . . . ?
B1 B2 B9 B6 -64.4(2) . . . . ?
B4 B2 B9 B6 37.1(2) . . . . ?
B3 B2 B9 B6 -0.9(3) . . . . ?
B5 B6 B9 C1 -98.8(2) . . . . ?
B7 B6 B9 C1 -35.10(19) . . . . ?
B4 B6 B9 C1 -136.7(2) . . . . ?
C1 B6 B9 C2 38.13(18) . . . . ?
B5 B6 B9 C2 -60.7(3) . . . . ?
B7 B6 B9 C2 3.0(3) . . . . ?
B4 B6 B9 C2 -98.6(2) . . . . ?
C1 B6 B9 B4 136.7(2) . . . . ?
B5 B6 B9 B4 37.8(2) . . . . ?
B7 B6 B9 B4 101.6(2) . . . . ?
C1 B6 B9 B2 99.7(2) . . . . ?
B5 B6 B9 B2 0.9(3) . . . . ?
B7 B6 B9 B2 64.6(3) . . . . ?
B4 B6 B9 B2 -36.9(2) . . . . ?
C3 C1 B10 C2 -109.7(2) . . . . ?
B6 C1 B10 C2 99.8(2) . . . . ?
B7 C1 B10 C2 137.9(2) . . . . ?
B9 C1 B10 C2 32.11(18) . . . . ?
C3 C1 B10 B7 112.4(3) . . . . ?
B6 C1 B10 B7 -38.2(2) . . . . ?
B9 C1 B10 B7 -105.8(2) . . . . ?
C2 C1 B10 B7 -137.9(2) . . . . ?
C3 C1 B10 B8 151.2(2) . . . . ?
B6 C1 B10 B8 0.6(3) . . . . ?
B7 C1 B10 B8 38.8(2) . . . . ?
B9 C1 B10 B8 -67.0(2) . . . . ?
C2 C1 B10 B8 -99.1(2) . . . . ?
C3 C1 B10 B1 -146.3(2) . . . . ?
B6 C1 B10 B1 63.1(3) . . . . ?
B7 C1 B10 B1 101.3(2) . . . . ?
B9 C1 B10 B1 -4.5(3) . . . . ?
C2 C1 B10 B1 -36.61(17) . . . . ?
C21 C2 B10 C1 110.7(2) . . . . ?
B1 C2 B10 C1 -137.55(19) . . . . ?
B2 C2 B10 C1 -99.2(2) . . . . ?
B9 C2 B10 C1 -31.97(18) . . . . ?
C21 C2 B10 B7 147.6(2) . . . . ?
B1 C2 B10 B7 -100.6(2) . . . . ?
B2 C2 B10 B7 -62.3(3) . . . . ?
B9 C2 B10 B7 5.0(3) . . . . ?
C1 C2 B10 B7 36.96(18) . . . . ?
C21 C2 B10 B8 -149.4(2) . . . . ?
B1 C2 B10 B8 -37.6(2) . . . . ?
B2 C2 B10 B8 0.7(3) . . . . ?
B9 C2 B10 B8 68.0(2) . . . . ?
C1 C2 B10 B8 99.9(2) . . . . ?
C21 C2 B10 B1 -111.8(2) . . . . ?
B2 C2 B10 B1 38.3(2) . . . . ?
B9 C2 B10 B1 105.6(2) . . . . ?
C1 C2 B10 B1 137.55(19) . . . . ?
B6 B7 B10 C1 35.11(19) . . . . ?
B8 B7 B10 C1 136.0(2) . . . . ?
B5 B7 B10 C1 98.1(2) . . . . ?
C1 B7 B10 C2 -38.08(19) . . . . ?
B6 B7 B10 C2 -3.0(3) . . . . ?
B8 B7 B10 C2 97.9(2) . . . . ?
B5 B7 B10 C2 60.0(3) . . . . ?
C1 B7 B10 B8 -136.0(2) . . . . ?
B6 B7 B10 B8 -100.8(2) . . . . ?
B5 B7 B10 B8 -37.9(2) . . . . ?
C1 B7 B10 B1 -99.1(2) . . . . ?
B6 B7 B10 B1 -64.0(3) . . . . ?
B8 B7 B10 B1 36.9(2) . . . . ?
B5 B7 B10 B1 -1.0(3) . . . . ?
B1 B8 B10 C1 100.5(2) . . . . ?
B7 B8 B10 C1 -38.1(2) . . . . ?
B3 B8 B10 C1 62.6(3) . . . . ?
B5 B8 B10 C1 -0.3(3) . . . . ?
B1 B8 B10 C2 36.71(19) . . . . ?
B7 B8 B10 C2 -102.0(2) . . . . ?
B3 B8 B10 C2 -1.3(3) . . . . ?
B5 B8 B10 C2 -64.1(3) . . . . ?
B1 B8 B10 B7 138.7(2) . . . . ?
B3 B8 B10 B7 100.7(3) . . . . ?
B5 B8 B10 B7 37.8(2) . . . . ?
B7 B8 B10 B1 -138.7(2) . . . . ?
B3 B8 B10 B1 -38.0(2) . . . . ?
B5 B8 B10 B1 -100.8(2) . . . . ?
C2 B1 B10 C1 38.17(17) . . . . ?
B2 B1 B10 C1 2.5(3) . . . . ?
B8 B1 B10 C1 -98.9(2) . . . . ?
B3 B1 B10 C1 -61.1(2) . . . . ?
B2 B1 B10 C2 -35.67(18) . . . . ?
B8 B1 B10 C2 -137.0(2) . . . . ?
B3 B1 B10 C2 -99.2(2) . . . . ?
C2 B1 B10 B7 100.0(2) . . . . ?
B2 B1 B10 B7 64.3(3) . . . . ?
B8 B1 B10 B7 -37.0(2) . . . . ?
B3 B1 B10 B7 0.8(3) . . . . ?
C2 B1 B10 B8 137.0(2) . . . . ?
B2 B1 B10 B8 101.4(2) . . . . ?
B3 B1 B10 B8 37.8(2) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_preparation       Luminescent
