# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_wa1811
_database_code_depnum_ccdc_archive 'CCDC 1922188'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ; 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 B2 Br2, C6 H6'
_chemical_formula_sum            'C38 H26 B2 Br2'
_chemical_formula_weight         664.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   9.4242(3)
_cell_length_b                   23.7038(9)
_cell_length_c                   13.4085(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.468(3)
_cell_angle_gamma                90
_cell_volume                     2945.46(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    48622
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      30.1

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.779
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'

_exptl_special_details           
; 
 ; 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'X-Area (Stoe & Cie, 2001)'
_diffrn_measurement_method       'X-Area (Stoe & Cie, 2001)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49497
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6477
_reflns_number_gt                5804
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL97

_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)+(0.0394P)²+1.7478P] 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
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6477
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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
B1 B 0.4533(3) 0.36261(13) 0.5947(2) 0.0335(6) Uani 1 1 d . . . . .
B2 B 0.2150(3) 0.36866(12) 0.4144(2) 0.0305(6) Uani 1 1 d . . . . .
Br1 Br 0.47526(4) 0.47279(2) 0.64294(3) 0.0390(1) Uani 0.8550(11) 1 d . . P A 1
Br1' Br 0.5695(2) 0.26298(8) 0.6513(2) 0.0409(6) Uani 0.1450(11) 1 d . . P A 2
Br2 Br 0.17276(3) 0.48398(2) 0.44397(2) 0.03593(10) Uani 1 1 d . . . . .
C1 C 0.2932(3) 0.35083(11) 0.60611(19) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.1799(3) 0.35253(11) 0.52080(19) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.0392(3) 0.34123(11) 0.5342(2) 0.0350(6) Uani 1 1 d . . . . .
H3 H -0.0370 0.3418 0.4771 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0083(3) 0.32923(12) 0.6293(2) 0.0375(6) Uani 1 1 d . . . . .
H4 H -0.0883 0.3219 0.6368 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1180(3) 0.32789(12) 0.7129(2) 0.0377(6) Uani 1 1 d . . . . .
H5 H 0.0969 0.3198 0.7781 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2590(3) 0.33837(12) 0.7016(2) 0.0362(6) Uani 1 1 d . . . . .
H6 H 0.3339 0.3371 0.7595 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4887(3) 0.36874(10) 0.48523(18) 0.0301(5) Uani 1 1 d . . . . .
C12 C 0.3752(3) 0.36887(10) 0.39939(19) 0.0298(5) Uani 1 1 d . . . . .
C13 C 0.4111(3) 0.37005(11) 0.3028(2) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.3361 0.3688 0.2450 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5532(3) 0.37296(13) 0.2889(2) 0.0389(6) Uani 1 1 d . . . . .
H14 H 0.5749 0.3733 0.2224 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6629(3) 0.37538(14) 0.3725(2) 0.0424(7) Uani 1 1 d . . . . .
H15 H 0.7602 0.3788 0.3637 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6310(3) 0.37278(13) 0.4691(2) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.7077 0.3738 0.5259 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5800(3) 0.34841(13) 0.6869(2) 0.0317(6) Uani 0.8550(11) 1 d . . P A 1
C22 C 0.6638(4) 0.3901(2) 0.7500(2) 0.0314(7) Uani 0.8550(11) 1 d . . P A 1
C23 C 0.6352(4) 0.44853(15) 0.7417(3) 0.0333(6) Uani 0.8550(11) 1 d . . P A 1
C24 C 0.7150(5) 0.48811(17) 0.8011(3) 0.0414(8) Uani 0.8550(11) 1 d . . P A 1
H24 H 0.6914 0.5270 0.7926 0.050 Uiso 0.8550(11) 1 calc R U P A 1
C25 C 0.8315(4) 0.47097(18) 0.8742(3) 0.0471(8) Uani 0.8550(11) 1 d . . P A 1
H25 H 0.8883 0.4983 0.9153 0.057 Uiso 0.8550(11) 1 calc R U P A 1
C26 C 0.8642(4) 0.41506(17) 0.8871(2) 0.0448(8) Uani 0.8550(11) 1 d . . P A 1
H26 H 0.9439 0.4039 0.9372 0.054 Uiso 0.8550(11) 1 calc R U P A 1
C27 C 0.7819(4) 0.3734(2) 0.8272(3) 0.0356(9) Uani 0.8550(11) 1 d . . P A 1
C28 C 0.8113(4) 0.31485(17) 0.8419(2) 0.0391(8) Uani 0.8550(11) 1 d . . P A 1
H28 H 0.8892 0.3030 0.8929 0.047 Uiso 0.8550(11) 1 calc R U P A 1
C29 C 0.7294(4) 0.27561(16) 0.7839(3) 0.0392(7) Uani 0.8550(11) 1 d . . P A 1
H29 H 0.7494 0.2366 0.7955 0.047 Uiso 0.8550(11) 1 calc R U P A 1
C30 C 0.6153(4) 0.29243(15) 0.7068(3) 0.0374(7) Uani 0.8550(11) 1 d . . P A 1
H30 H 0.5603 0.2642 0.6668 0.045 Uiso 0.8550(11) 1 calc R U P A 1
C31 C 0.0900(3) 0.37237(11) 0.31813(19) 0.0299(5) Uani 1 1 d . . . . .
C32 C 0.0034(3) 0.42044(11) 0.28346(18) 0.0286(5) Uani 1 1 d . . . . .
C33 C 0.0203(3) 0.47394(11) 0.33189(19) 0.0323(5) Uani 1 1 d . . . . .
C34 C -0.0661(3) 0.51907(12) 0.3003(2) 0.0414(6) Uani 1 1 d . . . . .
H34 H -0.0516 0.5539 0.3358 0.050 Uiso 1 1 calc R U . . .
C35 C -0.1759(4) 0.51383(14) 0.2155(2) 0.0477(7) Uani 1 1 d . . . . .
H35 H -0.2365 0.5451 0.1936 0.057 Uiso 1 1 calc R U . . .
C36 C -0.1966(3) 0.46419(14) 0.1640(2) 0.0429(7) Uani 1 1 d . . . . .
H36 H -0.2708 0.4613 0.1059 0.052 Uiso 1 1 calc R U . . .
C37 C -0.1089(3) 0.41670(12) 0.19598(19) 0.0336(5) Uani 1 1 d . . . . .
C38 C -0.1325(3) 0.36465(12) 0.1438(2) 0.0368(6) Uani 1 1 d . . . . .
H38 H -0.2070 0.3616 0.0859 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0490(3) 0.31884(12) 0.1761(2) 0.0397(6) Uani 1 1 d . . . . .
H39 H -0.0653 0.2841 0.1404 0.048 Uiso 1 1 calc R U . . .
C40 C 0.0616(3) 0.32282(12) 0.2625(2) 0.0376(6) Uani 1 1 d . . . . .
H40 H 0.1187 0.2904 0.2833 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2614(4) 0.31389(18) 0.0229(3) 0.0618(10) Uani 1 1 d . . . . .
H41 H 0.1902 0.2894 0.0407 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2514(4) 0.37045(19) 0.0363(2) 0.0592(10) Uani 1 1 d . . . . .
H42 H 0.1735 0.3854 0.0641 0.071 Uiso 1 1 calc R U . . .
C43 C 0.3531(4) 0.40614(16) 0.0098(2) 0.0567(9) Uani 1 1 d . . . . .
H43 H 0.3448 0.4457 0.0185 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4673(4) 0.38460(17) -0.0296(2) 0.0540(8) Uani 1 1 d . . . . .
H44 H 0.5379 0.4092 -0.0477 0.065 Uiso 1 1 calc R U . . .
C45 C 0.4783(4) 0.32752(17) -0.0424(2) 0.0568(9) Uani 1 1 d . . . . .
H45 H 0.5570 0.3125 -0.0691 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3753(5) 0.29211(17) -0.0166(3) 0.0630(9) Uani 1 1 d . . . . .
H46 H 0.3825 0.2526 -0.0260 0.076 Uiso 1 1 calc R U . . .
C21' C 0.567(2) 0.3937(9) 0.6872(15) 0.040(4) Uiso 0.1450(11) 1 d . . P A 2
C22' C 0.666(2) 0.3678(8) 0.7510(15) 0.022(5) Uiso 0.1450(11) 1 d . . P A 2
C23' C 0.687(2) 0.3023(9) 0.7520(16) 0.030(4) Uiso 0.1450(11) 1 d . . P A 2
C24' C 0.789(3) 0.2787(12) 0.8224(19) 0.042(6) Uiso 0.1450(11) 1 d . . P A 2
H24' H 0.7973 0.2387 0.8203 0.050 Uiso 0.1450(11) 1 calc R U P A 2
C25' C 0.882(3) 0.3057(10) 0.8965(17) 0.046(5) Uiso 0.1450(11) 1 d . . P A 2
H25' H 0.9517 0.2852 0.9427 0.055 Uiso 0.1450(11) 1 calc R U P A 2
C26' C 0.873(3) 0.3634(10) 0.9032(17) 0.049(5) Uiso 0.1450(11) 1 d . . P A 2
H26' H 0.9372 0.3837 0.9536 0.059 Uiso 0.1450(11) 1 calc R U P A 2
C27' C 0.768(3) 0.3917(10) 0.834(2) 0.030(7) Uiso 0.1450(11) 1 d . . P A 2
C28' C 0.757(3) 0.4553(11) 0.8409(19) 0.047(5) Uiso 0.1450(11) 1 d . . P A 2
H28' H 0.8240 0.4760 0.8884 0.057 Uiso 0.1450(11) 1 calc R U P A 2
C29' C 0.652(3) 0.4811(13) 0.780(2) 0.044(6) Uiso 0.1450(11) 1 d . . P A 2
H29' H 0.6388 0.5206 0.7863 0.053 Uiso 0.1450(11) 1 calc R U P A 2
C30' C 0.566(3) 0.4522(9) 0.7084(17) 0.036(5) Uiso 0.1450(11) 1 d . . P A 2
H30' H 0.4940 0.4737 0.6660 0.044 Uiso 0.1450(11) 1 calc R U P A 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
B1 C1 1.569(4) . ?
B1 C11 1.569(4) . ?
B1 C21 1.591(4) . ?
B1 C21' 1.66(2) . ?
B2 C12 1.559(4) . ?
B2 C2 1.570(4) . ?
B2 C31 1.583(4) . ?
Br1 C23 1.905(4) . ?
Br1' C23' 1.84(2) . ?
Br2 C33 1.896(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.417(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.401(4) . ?
C11 C12 1.422(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C30 1.382(4) . ?
C21 C22 1.440(5) . ?
C22 C23 1.412(6) . ?
C22 C27 1.431(6) . ?
C23 C24 1.365(5) . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(7) . ?
C28 C29 1.359(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C40 1.391(4) . ?
C31 C32 1.429(3) . ?
C32 C33 1.420(4) . ?
C32 C37 1.433(3) . ?
C33 C34 1.364(4) . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.360(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.416(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(4) . ?
C38 C39 1.365(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.358(6) . ?
C41 C46 1.381(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C21' C22' 1.30(3) . ?
C21' C30' 1.42(3) . ?
C22' C27' 1.44(4) . ?
C22' C23' 1.56(3) . ?
C23' C24' 1.34(3) . ?
C24' C25' 1.36(4) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.37(3) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.40(4) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.51(3) . ?
C28' C29' 1.31(4) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.33(4) . ?
C29' H29' 0.9500 . ?
C30' H30' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C11 118.6(2) . . ?
C1 B1 C21 119.0(2) . . ?
C11 B1 C21 119.3(2) . . ?
C1 B1 C21' 120.5(7) . . ?
C11 B1 C21' 116.2(7) . . ?
C12 B2 C2 119.1(2) . . ?
C12 B2 C31 119.3(2) . . ?
C2 B2 C31 120.4(2) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 B1 120.6(2) . . ?
C2 C1 B1 120.9(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 B2 121.7(2) . . ?
C1 C2 B2 119.2(2) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C16 C11 C12 118.4(2) . . ?
C16 C11 B1 121.5(2) . . ?
C12 C11 B1 120.1(2) . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 B2 121.5(2) . . ?
C11 C12 B2 120.0(2) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C30 C21 C22 117.3(3) . . ?
C30 C21 B1 118.2(3) . . ?
C22 C21 B1 124.4(3) . . ?
C23 C22 C27 116.2(4) . . ?
C23 C22 C21 123.4(3) . . ?
C27 C22 C21 120.4(4) . . ?
C24 C23 C22 123.5(3) . . ?
C24 C23 Br1 118.7(3) . . ?
C22 C23 Br1 117.8(3) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 C22 119.5(5) . . ?
C28 C27 C22 118.5(4) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C21 C30 C29 122.6(4) . . ?
C21 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C40 C31 C32 117.1(2) . . ?
C40 C31 B2 115.6(2) . . ?
C32 C31 B2 127.3(2) . . ?
C33 C32 C31 123.6(2) . . ?
C33 C32 C37 115.8(2) . . ?
C31 C32 C37 120.7(2) . . ?
C34 C33 C32 123.2(3) . . ?
C34 C33 Br2 118.1(2) . . ?
C32 C33 Br2 118.72(19) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 120.8(2) . . ?
C36 C37 C32 120.1(3) . . ?
C38 C37 C32 119.0(2) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C31 C40 C39 122.5(3) . . ?
C31 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C42 C41 C46 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C46 C41 H41 120.1 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C22' C21' C30' 111(2) . . ?
C22' C21' B1 124.9(17) . . ?
C30' C21' B1 124.1(18) . . ?
C21' C22' C27' 128(2) . . ?
C21' C22' C23' 123.1(19) . . ?
C27' C22' C23' 108.7(18) . . ?
C24' C23' C22' 119(2) . . ?
C24' C23' Br1' 124.3(18) . . ?
C22' C23' Br1' 116.3(16) . . ?
C23' C24' C25' 127(3) . . ?
C23' C24' H24' 116.5 . . ?
C25' C24' H24' 116.5 . . ?
C24' C25' C26' 119(2) . . ?
C24' C25' H25' 120.7 . . ?
C26' C25' H25' 120.7 . . ?
C25' C26' C27' 119(2) . . ?
C25' C26' H26' 120.7 . . ?
C27' C26' H26' 120.7 . . ?
C26' C27' C22' 128(2) . . ?
C26' C27' C28' 119(2) . . ?
C22' C27' C28' 113(2) . . ?
C29' C28' C27' 119(3) . . ?
C29' C28' H28' 120.7 . . ?
C27' C28' H28' 120.7 . . ?
C28' C29' C30' 120(3) . . ?
C28' C29' H29' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C29' C30' C21' 129(3) . . ?
C29' C30' H30' 115.7 . . ?
C21' C30' H30' 115.7 . . ?

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
C11 B1 C1 C6 172.4(2) . . . . ?
C21 B1 C1 C6 12.2(4) . . . . ?
C21' B1 C1 C6 -32.8(9) . . . . ?
C11 B1 C1 C2 -7.6(4) . . . . ?
C21 B1 C1 C2 -167.9(2) . . . . ?
C21' B1 C1 C2 147.1(9) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
B1 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 B2 177.6(2) . . . . ?
B1 C1 C2 B2 -2.3(4) . . . . ?
C12 B2 C2 C3 -167.7(2) . . . . ?
C31 B2 C2 C3 -0.2(4) . . . . ?
C12 B2 C2 C1 14.0(4) . . . . ?
C31 B2 C2 C1 -178.5(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
B2 C2 C3 C4 -177.4(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
B1 C1 C6 C5 180.0(3) . . . . ?
C1 B1 C11 C16 -172.6(3) . . . . ?
C21 B1 C11 C16 -12.4(4) . . . . ?
C21' B1 C11 C16 31.6(9) . . . . ?
C1 B1 C11 C12 5.8(4) . . . . ?
C21 B1 C11 C12 166.0(2) . . . . ?
C21' B1 C11 C12 -150.0(8) . . . . ?
C16 C11 C12 C13 3.3(4) . . . . ?
B1 C11 C12 C13 -175.2(2) . . . . ?
C16 C11 C12 B2 -175.8(2) . . . . ?
B1 C11 C12 B2 5.8(4) . . . . ?
C2 B2 C12 C13 165.1(2) . . . . ?
C31 B2 C12 C13 -2.5(4) . . . . ?
C2 B2 C12 C11 -15.9(4) . . . . ?
C31 B2 C12 C11 176.5(2) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
B2 C12 C13 C14 176.9(3) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 2.4(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
B1 C11 C16 C15 176.8(3) . . . . ?
C1 B1 C21 C30 73.6(4) . . . . ?
C11 B1 C21 C30 -86.5(3) . . . . ?
C21' B1 C21 C30 177.3(12) . . . . ?
C1 B1 C21 C22 -108.2(3) . . . . ?
C11 B1 C21 C22 91.7(3) . . . . ?
C21' B1 C21 C22 -4.6(11) . . . . ?
C30 C21 C22 C23 -176.7(3) . . . . ?
B1 C21 C22 C23 5.1(5) . . . . ?
C30 C21 C22 C27 2.3(4) . . . . ?
B1 C21 C22 C27 -175.9(3) . . . . ?
C27 C22 C23 C24 1.3(5) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C27 C22 C23 Br1 -178.1(2) . . . . ?
C21 C22 C23 Br1 1.0(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
Br1 C23 C24 C25 179.4(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 -177.7(3) . . . . ?
C25 C26 C27 C22 1.4(5) . . . . ?
C23 C22 C27 C26 -2.0(5) . . . . ?
C21 C22 C27 C26 179.0(3) . . . . ?
C23 C22 C27 C28 177.2(3) . . . . ?
C21 C22 C27 C28 -1.9(5) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C22 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C22 C21 C30 C29 -1.0(5) . . . . ?
B1 C21 C30 C29 177.3(3) . . . . ?
C28 C29 C30 C21 -0.7(5) . . . . ?
C12 B2 C31 C40 76.7(3) . . . . ?
C2 B2 C31 C40 -90.8(3) . . . . ?
C12 B2 C31 C32 -104.1(3) . . . . ?
C2 B2 C31 C32 88.4(3) . . . . ?
C40 C31 C32 C33 -179.5(2) . . . . ?
B2 C31 C32 C33 1.2(4) . . . . ?
C40 C31 C32 C37 1.0(3) . . . . ?
B2 C31 C32 C37 -178.3(2) . . . . ?
C31 C32 C33 C34 -177.7(3) . . . . ?
C37 C32 C33 C34 1.8(4) . . . . ?
C31 C32 C33 Br2 3.8(3) . . . . ?
C37 C32 C33 Br2 -176.71(17) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
Br2 C33 C34 C35 177.5(2) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C38 178.6(3) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 -1.2(3) . . . . ?
C31 C32 C37 C36 178.3(2) . . . . ?
C33 C32 C37 C38 -179.9(2) . . . . ?
C31 C32 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 -178.9(3) . . . . ?
C32 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C32 C31 C40 C39 -1.0(4) . . . . ?
B2 C31 C40 C39 178.3(2) . . . . ?
C38 C39 C40 C31 0.4(4) . . . . ?
C46 C41 C42 C43 0.7(5) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C42 C41 C46 C45 0.0(6) . . . . ?
C1 B1 C21' C22' 102.5(19) . . . . ?
C11 B1 C21' C22' -102.2(19) . . . . ?
C21 B1 C21' C22' 2.9(13) . . . . ?
C1 B1 C21' C30' -76.3(19) . . . . ?
C11 B1 C21' C30' 79.1(18) . . . . ?
C21 B1 C21' C30' -176(3) . . . . ?
C30' C21' C22' C27' 0(3) . . . . ?
B1 C21' C22' C27' -179(2) . . . . ?
C30' C21' C22' C23' 175.5(17) . . . . ?
B1 C21' C22' C23' -3(3) . . . . ?
C21' C22' C23' C24' -178(2) . . . . ?
C27' C22' C23' C24' -1(3) . . . . ?
C21' C22' C23' Br1' 4(3) . . . . ?
C27' C22' C23' Br1' -179.3(16) . . . . ?
C22' C23' C24' C25' 0(3) . . . . ?
Br1' C23' C24' C25' 177.6(18) . . . . ?
C23' C24' C25' C26' 1(4) . . . . ?
C24' C25' C26' C27' 1(3) . . . . ?
C25' C26' C27' C22' -3(4) . . . . ?
C25' C26' C27' C28' 180(2) . . . . ?
C21' C22' C27' C26' 179(2) . . . . ?
C23' C22' C27' C26' 3(4) . . . . ?
C21' C22' C27' C28' -3(4) . . . . ?
C23' C22' C27' C28' -179.6(19) . . . . ?
C26' C27' C28' C29' -176(2) . . . . ?
C22' C27' C28' C29' 6(3) . . . . ?
C27' C28' C29' C30' -5(4) . . . . ?
C28' C29' C30' C21' 1(4) . . . . ?
C22' C21' C30' C29' 2(3) . . . . ?
B1 C21' C30' C29' -179(2) . . . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_wa2704
_database_code_depnum_ccdc_archive 'CCDC 1922190'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H18 B2'
_chemical_formula_sum            'C32 H18 B2'
_chemical_formula_weight         424.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.030(5)
_cell_length_b                   3.8493(6)
_cell_length_c                   10.627(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.763(19)
_cell_angle_gamma                90
_cell_volume                     981.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5251
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      26.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7193
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             1976
_reflns_number_gt                1516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.963

_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0646P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 438 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   5.8(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1976
_refine_ls_number_parameters     154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5324(2) 0.4402(12) 0.6209(5) 0.0199(10) Uani 1 1 d . . . . .
C1 C 0.46763(18) 0.3805(11) 0.6199(4) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.43765(18) 0.3780(10) 0.5020(4) 0.0195(9) Uani 1 1 d . . . . .
C3 C 0.37990(18) 0.3079(11) 0.4944(4) 0.0204(9) Uani 1 1 d . . . . .
C4 C 0.35353(19) 0.2305(12) 0.6064(4) 0.0247(9) Uani 1 1 d . . . . .
H4 H 0.314809 0.179223 0.603062 0.030 Uiso 1 1 calc R U . . .
C5 C 0.38304(18) 0.2279(13) 0.7207(4) 0.0275(10) Uani 1 1 d . . . . .
H5 H 0.364565 0.171851 0.795045 0.033 Uiso 1 1 calc R U . . .
C6 C 0.43939(17) 0.3060(11) 0.7284(4) 0.0228(9) Uani 1 1 d . . . . .
H6 H 0.458954 0.309019 0.808257 0.027 Uiso 1 1 calc R U . . .
C11 C 0.56956(18) 0.5438(11) 0.7379(4) 0.0208(9) Uani 1 1 d . . . . .
C12 C 0.62807(19) 0.4665(11) 0.7372(4) 0.0215(10) Uani 1 1 d . . . . .
C13 C 0.65306(17) 0.3298(11) 0.6273(4) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.70784(17) 0.2294(12) 0.6376(4) 0.0251(10) Uani 1 1 d . . . . .
H14 H 0.724171 0.128751 0.566603 0.030 Uiso 1 1 calc R U . . .
C15 C 0.74078(19) 0.2707(12) 0.7502(4) 0.0264(10) Uani 1 1 d . . . . .
H15 H 0.778362 0.193315 0.754596 0.032 Uiso 1 1 calc R U . . .
C16 C 0.71887(19) 0.4205(12) 0.8521(4) 0.0255(10) Uani 1 1 d . . . . .
H16 H 0.741632 0.457157 0.926542 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6625(2) 0.5219(12) 0.8482(4) 0.0230(10) Uani 1 1 d . . . . .
C18 C 0.63880(19) 0.6740(12) 0.9545(4) 0.0272(11) Uani 1 1 d . . . . .
H18 H 0.661570 0.710280 1.028910 0.033 Uiso 1 1 calc R U . . .
C19 C 0.58400(18) 0.7699(13) 0.9527(4) 0.0277(10) Uani 1 1 d . . . . .
H19 H 0.569255 0.883056 1.023272 0.033 Uiso 1 1 calc R U . . .
C20 C 0.54987(19) 0.6983(12) 0.8448(4) 0.0256(9) Uani 1 1 d . . . . .
H20 H 0.511535 0.758526 0.845065 0.031 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
B1 C2 1.540(6) 2_656 ?
B1 C11 1.548(6) . ?
B1 C1 1.572(7) . ?
C1 C6 1.396(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.407(6) . ?
C3 C13 1.486(5) 2_656 ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C20 1.385(6) . ?
C11 C12 1.438(6) . ?
C12 C17 1.424(6) . ?
C12 C13 1.438(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(6) . ?
C18 C19 1.367(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 B1 C11 116.5(4) 2_656 . ?
C2 B1 C1 118.3(4) 2_656 . ?
C11 B1 C1 125.2(4) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 B1 123.0(4) . . ?
C2 C1 B1 117.9(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 B1 118.7(4) . 2_656 ?
C1 C2 B1 120.7(4) . 2_656 ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C13 120.4(4) . 2_656 ?
C2 C3 C13 121.3(3) . 2_656 ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C20 C11 C12 117.8(4) . . ?
C20 C11 B1 124.2(4) . . ?
C12 C11 B1 118.0(4) . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 C11 119.6(4) . . ?
C13 C12 C11 121.8(4) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 C3 121.5(4) . 2_656 ?
C12 C13 C3 120.1(4) . 2_656 ?
C13 C14 C15 122.2(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 C12 120.2(4) . . ?
C18 C17 C12 118.9(4) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C11 C20 C19 123.0(4) . . ?
C11 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 B1 C1 C6 156.3(4) 2_656 . . . ?
C11 B1 C1 C6 -21.1(6) . . . . ?
C2 B1 C1 C2 -19.0(5) 2_656 . . . ?
C11 B1 C1 C2 163.6(4) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
B1 C1 C2 C3 176.7(4) . . . . ?
C6 C1 C2 B1 -176.9(4) . . . 2_656 ?
B1 C1 C2 B1 -1.3(5) . . . 2_656 ?
C1 C2 C3 C4 -1.9(6) . . . . ?
B1 C2 C3 C4 176.2(4) 2_656 . . . ?
C1 C2 C3 C13 175.4(4) . . . 2_656 ?
B1 C2 C3 C13 -6.5(6) 2_656 . . 2_656 ?
C2 C3 C4 C5 0.9(7) . . . . ?
C13 C3 C4 C5 -176.5(4) 2_656 . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
B1 C1 C6 C5 -174.7(4) . . . . ?
C2 B1 C11 C20 161.8(4) 2_656 . . . ?
C1 B1 C11 C20 -20.7(7) . . . . ?
C2 B1 C11 C12 -19.9(5) 2_656 . . . ?
C1 B1 C11 C12 157.6(4) . . . . ?
C20 C11 C12 C17 5.4(6) . . . . ?
B1 C11 C12 C17 -173.0(4) . . . . ?
C20 C11 C12 C13 -175.4(4) . . . . ?
B1 C11 C12 C13 6.2(5) . . . . ?
C17 C12 C13 C14 5.8(6) . . . . ?
C11 C12 C13 C14 -173.4(4) . . . . ?
C17 C12 C13 C3 -172.7(4) . . . 2_656 ?
C11 C12 C13 C3 8.0(6) . . . 2_656 ?
C12 C13 C14 C15 -2.9(7) . . . . ?
C3 C13 C14 C15 175.6(4) 2_656 . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C17 2.8(7) . . . . ?
C15 C16 C17 C18 179.1(4) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C13 C12 C17 C16 -4.6(6) . . . . ?
C11 C12 C17 C16 174.7(4) . . . . ?
C13 C12 C17 C18 176.6(4) . . . . ?
C11 C12 C17 C18 -4.1(6) . . . . ?
C16 C17 C18 C19 -179.2(4) . . . . ?
C12 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 3.4(7) . . . . ?
C12 C11 C20 C19 -2.4(7) . . . . ?
B1 C11 C20 C19 175.9(4) . . . . ?
C18 C19 C20 C11 -2.0(7) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_wa2213
_database_code_depnum_ccdc_archive 'CCDC 1922192'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_wa2213              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was a weakly diffracting thin needle.
;
_vrf_PLAT020_wa2213              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.262 Report
RESPONSE: The crystal was a weakly diffracting thin needle.
;
_vrf_PLAT026_wa2213              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        24% Check 
RESPONSE: The crystal was a weakly diffracting thin needle.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 B2 N2 O, 0.5(C6 H6)'
_chemical_formula_sum            'C43 H27 B2 N2 O'
_chemical_formula_weight         609.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.113(4)
_cell_length_b                   14.980(5)
_cell_length_c                   16.668(5)
_cell_angle_alpha                103.27(3)
_cell_angle_beta                 101.80(2)
_cell_angle_gamma                108.84(2)
_cell_volume                     3093.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5054
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      25.68

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35886
_diffrn_reflns_av_unetI/netI     0.4158
_diffrn_reflns_av_R_equivalents  0.2623
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10890
_reflns_number_gt                2644
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0518P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10890
_refine_ls_number_parameters     865
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.3199
_refine_ls_R_factor_gt           0.1174
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6104(9) 0.6845(9) 0.3746(7) 0.028(2) Uani 1 1 d . . . . .
B2 B 0.4317(9) 0.6285(9) 0.2682(7) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.4997(5) 0.6586(5) 0.3497(4) 0.0310(16) Uani 1 1 d . . . . .
C1 C 0.6755(8) 0.7803(7) 0.3528(6) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.7620(9) 0.8652(8) 0.4196(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.8026(8) 0.9553(8) 0.4065(6) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.856529 1.010044 0.452014 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7657(9) 0.9671(8) 0.3274(7) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.792107 1.030243 0.319385 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6882(9) 0.8839(8) 0.2586(7) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.664897 0.890676 0.203491 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6462(8) 0.7925(7) 0.2716(6) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.6529(8) 0.6923(8) 0.4747(6) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.7510(8) 0.7720(8) 0.5319(6) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.8057(8) 0.8519(7) 0.5035(6) 0.031(2) Uani 1 1 d . . . . .
C24 C 0.9013(9) 0.9228(8) 0.5604(6) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.940382 0.975731 0.543156 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9415(9) 0.9174(8) 0.6435(6) 0.044(3) Uani 1 1 d . . . . .
H15 H 1.008533 0.965741 0.679256 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8895(8) 0.8472(8) 0.6743(6) 0.040(3) Uani 1 1 d . . . . .
H16 H 0.917590 0.847526 0.731308 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7901(8) 0.7716(8) 0.6186(6) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.7321(8) 0.6985(8) 0.6479(6) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.760125 0.698057 0.704627 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6343(9) 0.6262(8) 0.5968(6) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.592412 0.580496 0.619129 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6000(8) 0.6237(7) 0.5100(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.536072 0.571105 0.473271 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4669(8) 0.6441(7) 0.1893(6) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.3920(8) 0.5828(8) 0.1030(6) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.4279(9) 0.5824(8) 0.0320(6) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.379976 0.540117 -0.022954 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5267(9) 0.6380(9) 0.0348(6) 0.044(3) Uani 1 1 d . . . . .
H24 H 0.547947 0.631670 -0.016065 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5969(9) 0.7055(8) 0.1155(6) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.664631 0.749174 0.118699 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5671(8) 0.7081(7) 0.1900(6) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.3130(8) 0.5662(7) 0.2557(6) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.2427(8) 0.5204(8) 0.1675(6) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.2797(8) 0.5287(7) 0.0945(6) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.2026(10) 0.4833(8) 0.0114(7) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.224172 0.488456 -0.038350 0.060 Uiso 1 1 calc R U . . .
C35 C 0.0971(9) 0.4317(8) 0.0007(7) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.048390 0.403462 -0.055752 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0623(8) 0.4210(8) 0.0693(6) 0.042(3) Uani 1 1 d . . . . .
H36 H -0.010366 0.386057 0.060159 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1346(8) 0.4621(8) 0.1568(6) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.0998(9) 0.4479(9) 0.2271(7) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.027767 0.411993 0.219535 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1731(8) 0.4876(8) 0.3084(7) 0.044(3) Uani 1 1 d . . . . .
H39 H 0.151896 0.474595 0.356521 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2771(8) 0.5462(7) 0.3206(6) 0.038(3) Uani 1 1 d . . . . .
H40 H 0.324820 0.573283 0.377444 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6269(6) 0.5860(6) 0.3158(5) 0.0292(18) Uani 1 1 d . . . . .
N2 N 0.5422(6) 0.4959(6) 0.2935(5) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.5508(9) 0.4173(8) 0.2451(6) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.493005 0.355450 0.228272 0.047 Uiso 1 1 calc R U . . .
C42 C 0.6350(8) 0.4169(7) 0.2169(6) 0.032(2) Uani 1 1 d . . . . .
C43 C 0.6398(9) 0.3288(8) 0.1609(6) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.581658 0.266714 0.141388 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7285(10) 0.3360(9) 0.1368(7) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.731879 0.278929 0.100216 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8155(10) 0.4289(9) 0.1664(7) 0.050(3) Uani 1 1 d . . . . .
H47 H 0.876707 0.433200 0.149445 0.059 Uiso 1 1 calc R U . . .
C46 C 0.8127(9) 0.5131(9) 0.2194(6) 0.043(3) Uani 1 1 d . . . . .
H48 H 0.872091 0.574221 0.239346 0.051 Uiso 1 1 calc R U . . .
C47 C 0.7246(8) 0.5083(8) 0.2431(6) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.7103(8) 0.5902(7) 0.2948(6) 0.031(2) Uani 1 1 d . . . . .
H50 H 0.767425 0.653124 0.315476 0.038 Uiso 1 1 calc R U . . .
B1A B 0.5137(9) 0.1227(9) 0.2479(7) 0.034(2) Uani 1 1 d . . . . .
B2A B 0.3353(9) 0.0850(9) 0.1500(8) 0.035(3) Uani 1 1 d . . . . .
O1A O 0.4346(5) 0.1497(5) 0.1986(4) 0.0331(16) Uani 1 1 d . . . . .
C1A C 0.5541(8) 0.0572(7) 0.1871(6) 0.030(2) Uani 1 1 d . . . . .
C6A C 0.6591(9) 0.0908(8) 0.1863(7) 0.043(3) Uani 1 1 d . . . . .
C5A C 0.6885(8) 0.0420(9) 0.1201(7) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.758245 0.069545 0.117715 0.048 Uiso 1 1 calc R U . . .
C4A C 0.6166(9) -0.0475(9) 0.0567(6) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.637036 -0.081450 0.012237 0.054 Uiso 1 1 calc R U . . .
C3A C 0.5150(9) -0.0846(9) 0.0611(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.467109 -0.147075 0.020647 0.058 Uiso 1 1 calc R U . . .
C2A C 0.4804(8) -0.0357(8) 0.1208(6) 0.033(2) Uani 1 1 d . . . . .
C21A C 0.6080(7) 0.2235(7) 0.3162(6) 0.0251(19) Uani 1 1 d . . . . .
C22A C 0.7141(8) 0.2483(8) 0.3170(6) 0.033(2) Uani 1 1 d . . . . .
C23A C 0.7414(8) 0.1843(8) 0.2573(6) 0.034(2) Uani 1 1 d . . . . .
C24A C 0.8472(8) 0.2041(9) 0.2646(7) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.865884 0.158680 0.227624 0.055 Uiso 1 1 calc R U . . .
C25A C 0.9279(9) 0.2935(9) 0.3282(7) 0.047(3) Uani 1 1 d . . . . .
H15A H 1.000096 0.306691 0.334816 0.056 Uiso 1 1 calc R U . . .
C26A C 0.8985(9) 0.3579(9) 0.3781(7) 0.046(3) Uani 1 1 d . . . . .
H16A H 0.952192 0.418932 0.416123 0.055 Uiso 1 1 calc R U . . .
C27A C 0.7960(9) 0.3417(8) 0.3780(6) 0.041(2) Uani 1 1 d . . . . .
C28A C 0.7677(9) 0.4081(8) 0.4318(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.820565 0.469871 0.469444 0.050 Uiso 1 1 calc R U . . .
C29A C 0.6656(9) 0.3867(8) 0.4318(6) 0.041(3) Uani 1 1 d . . . . .
H19A H 0.648595 0.432027 0.470548 0.050 Uiso 1 1 calc R U . . .
C30A C 0.5836(8) 0.2939(8) 0.3721(6) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.512537 0.280202 0.370442 0.045 Uiso 1 1 calc R U . . .
C11A C 0.3016(8) -0.0348(7) 0.1278(6) 0.031(2) Uani 1 1 d . . . . .
C16A C 0.1920(8) -0.0849(8) 0.1160(6) 0.037(2) Uani 1 1 d . . . . .
C15A C 0.1574(9) -0.1898(8) 0.0970(7) 0.047(3) Uani 1 1 d . . . . .
H23A H 0.084984 -0.226570 0.087414 0.056 Uiso 1 1 calc R U . . .
C14A C 0.2203(9) -0.2407(9) 0.0915(7) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.193134 -0.310594 0.080798 0.060 Uiso 1 1 calc R U . . .
C13A C 0.3291(10) -0.1874(8) 0.1020(7) 0.049(3) Uani 1 1 d . . . . .
H25A H 0.374558 -0.222028 0.097653 0.058 Uiso 1 1 calc R U . . .
C12A C 0.3686(8) -0.0823(8) 0.1190(6) 0.039(2) Uani 1 1 d . . . . .
C31A C 0.2509(8) 0.1228(8) 0.1186(6) 0.033(2) Uani 1 1 d . . . . .
C32A C 0.1437(8) 0.0640(8) 0.1113(6) 0.036(2) Uani 1 1 d . . . . .
C33A C 0.1162(8) -0.0358(8) 0.1184(6) 0.041(2) Uani 1 1 d . . . . .
C34A C 0.0149(9) -0.0845(9) 0.1223(6) 0.043(3) Uani 1 1 d . . . . .
H34A H -0.003914 -0.147896 0.130557 0.052 Uiso 1 1 calc R U . . .
C35A C -0.0574(9) -0.0409(9) 0.1144(6) 0.046(3) Uani 1 1 d . . . . .
H35A H -0.124848 -0.074780 0.118733 0.055 Uiso 1 1 calc R U . . .
C36A C -0.0364(8) 0.0486(9) 0.1005(6) 0.044(3) Uani 1 1 d . . . . .
H36A H -0.089339 0.074749 0.092251 0.053 Uiso 1 1 calc R U . . .
C37A C 0.0664(8) 0.1025(8) 0.0987(6) 0.038(2) Uani 1 1 d . . . . .
C38A C 0.0940(9) 0.1978(8) 0.0872(6) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.041631 0.224565 0.078010 0.051 Uiso 1 1 calc R U . . .
C39A C 0.1933(9) 0.2521(8) 0.0889(6) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.208438 0.314483 0.078971 0.052 Uiso 1 1 calc R U . . .
C40A C 0.2715(9) 0.2167(8) 0.1051(6) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.340630 0.255738 0.107273 0.051 Uiso 1 1 calc R U . . .
N1A N 0.4583(6) 0.0613(5) 0.3073(5) 0.0280(17) Uani 1 1 d . . . . .
N2A N 0.3751(6) 0.0793(6) 0.3272(5) 0.035(2) Uani 1 1 d . . . . .
C41A C 0.3294(8) 0.0285(8) 0.3718(6) 0.036(2) Uani 1 1 d . . . . .
H43A H 0.272387 0.041852 0.385972 0.043 Uiso 1 1 calc R U . . .
C42A C 0.3551(8) -0.0449(8) 0.4019(6) 0.036(2) Uani 1 1 d . . . . .
C43A C 0.3064(9) -0.0969(8) 0.4492(6) 0.040(2) Uani 1 1 d . . . . .
H45A H 0.248354 -0.086090 0.463617 0.048 Uiso 1 1 calc R U . . .
C44A C 0.3396(9) -0.1645(8) 0.4764(6) 0.041(2) Uani 1 1 d . . . . .
H46A H 0.305532 -0.199152 0.510176 0.050 Uiso 1 1 calc R U . . .
C45A C 0.4242(8) -0.1824(8) 0.4542(6) 0.037(2) Uani 1 1 d . . . . .
H47A H 0.445567 -0.231337 0.470461 0.044 Uiso 1 1 calc R U . . .
C46A C 0.4751(9) -0.1289(8) 0.4091(6) 0.043(2) Uani 1 1 d . . . . .
H48A H 0.534480 -0.138765 0.396800 0.051 Uiso 1 1 calc R U . . .
C47A C 0.4430(8) -0.0602(8) 0.3803(6) 0.035(2) Uani 1 1 d . . . . .
C48A C 0.4904(8) -0.0053(8) 0.3325(6) 0.034(2) Uani 1 1 d . . . . .
H50A H 0.548106 -0.015470 0.317057 0.041 Uiso 1 1 calc R U . . .
C1L C 1.0939(11) 0.6931(10) 0.3162(9) 0.071(4) Uani 1 1 d . . . . .
H1L H 1.131688 0.657400 0.292276 0.085 Uiso 1 1 calc R U . . .
C2L C 1.0676(10) 0.6811(11) 0.3889(9) 0.075(4) Uani 1 1 d . . . . .
H2L H 1.091794 0.640491 0.416750 0.089 Uiso 1 1 calc R U . . .
C3L C 1.0070(12) 0.7262(13) 0.4228(9) 0.081(4) Uani 1 1 d . . . . .
H3L H 0.983761 0.712898 0.470050 0.097 Uiso 1 1 calc R U . . .
C4L C 0.9818(10) 0.7917(10) 0.3849(9) 0.066(3) Uani 1 1 d . . . . .
H4L H 0.945768 0.829241 0.409144 0.079 Uiso 1 1 calc R U . . .
C5L C 1.0087(10) 0.8024(10) 0.3124(8) 0.066(3) Uani 1 1 d . . . . .
H5L H 0.986767 0.844074 0.284429 0.079 Uiso 1 1 calc R U . . .
C6L C 1.0670(11) 0.7542(10) 0.2790(8) 0.064(3) Uani 1 1 d . . . . .
H6L H 1.087673 0.764588 0.230050 0.077 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
B1 O1 1.426(13) . ?
B1 C1 1.599(15) . ?
B1 C21 1.617(14) . ?
B1 N1 1.686(14) . ?
B2 O1 1.370(12) . ?
B2 C11 1.538(15) . ?
B2 C31 1.575(16) . ?
C1 C2 1.404(13) . ?
C1 C6 1.463(13) . ?
C6 C5 1.373(15) . ?
C6 C23 1.492(14) . ?
C5 C4 1.388(15) . ?
C5 H3 0.9500 . ?
C4 C3 1.419(14) . ?
C4 H4 0.9500 . ?
C3 C2 1.393(14) . ?
C3 H5 0.9500 . ?
C2 C12 1.540(12) . ?
C21 C30 1.386(14) . ?
C21 C22 1.457(13) . ?
C22 C23 1.437(14) . ?
C22 C27 1.439(13) . ?
C23 C24 1.392(13) . ?
C24 C25 1.416(15) . ?
C24 H14 0.9500 . ?
C25 C26 1.347(15) . ?
C25 H15 0.9500 . ?
C26 C27 1.439(13) . ?
C26 H16 0.9500 . ?
C27 C28 1.392(14) . ?
C28 C29 1.390(14) . ?
C28 H18 0.9500 . ?
C29 C30 1.416(13) . ?
C29 H19 0.9500 . ?
C30 H20 0.9500 . ?
C11 C12 1.425(14) . ?
C11 C16 1.474(13) . ?
C16 C15 1.378(14) . ?
C16 C33 1.489(15) . ?
C15 C14 1.358(15) . ?
C15 H23 0.9500 . ?
C14 C13 1.413(14) . ?
C14 H24 0.9500 . ?
C13 C12 1.388(14) . ?
C13 H25 0.9500 . ?
C31 C40 1.337(14) . ?
C31 C32 1.455(13) . ?
C32 C33 1.433(14) . ?
C32 C37 1.443(15) . ?
C33 C34 1.428(13) . ?
C34 C35 1.390(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.456(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(15) . ?
C38 C39 1.385(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(14) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 C48 1.282(13) . ?
N1 N2 1.391(11) . ?
N2 C41 1.322(13) . ?
C41 C42 1.365(15) . ?
C41 H43 0.9500 . ?
C42 C47 1.431(13) . ?
C42 C43 1.461(14) . ?
C43 C44 1.372(16) . ?
C43 H45 0.9500 . ?
C44 C45 1.422(16) . ?
C44 H46 0.9500 . ?
C45 C46 1.380(15) . ?
C45 H47 0.9500 . ?
C46 C47 1.366(15) . ?
C46 H48 0.9500 . ?
C47 C48 1.426(14) . ?
C48 H50 0.9500 . ?
B1A O1A 1.467(14) . ?
B1A C1A 1.567(16) . ?
B1A C21A 1.625(14) . ?
B1A N1A 1.646(14) . ?
B2A O1A 1.364(13) . ?
B2A C31A 1.528(17) . ?
B2A C11A 1.628(16) . ?
C1A C6A 1.407(15) . ?
C1A C2A 1.459(13) . ?
C6A C5A 1.392(14) . ?
C6A C23A 1.530(14) . ?
C5A C4A 1.405(15) . ?
C5A H3A 0.9500 . ?
C4A C3A 1.384(16) . ?
C4A H4A 0.9500 . ?
C3A C2A 1.363(15) . ?
C3A H5A 0.9500 . ?
C2A C12A 1.497(15) . ?
C21A C22A 1.417(14) . ?
C21A C30A 1.419(14) . ?
C22A C23A 1.419(15) . ?
C22A C27A 1.467(14) . ?
C23A C24A 1.398(15) . ?
C24A C25A 1.444(14) . ?
C24A H14A 0.9500 . ?
C25A C26A 1.351(16) . ?
C25A H15A 0.9500 . ?
C26A C27A 1.388(16) . ?
C26A H16A 0.9500 . ?
C27A C28A 1.395(16) . ?
C28A C29A 1.371(16) . ?
C28A H18A 0.9500 . ?
C29A C30A 1.456(14) . ?
C29A H19A 0.9500 . ?
C30A H20A 0.9500 . ?
C11A C12A 1.365(15) . ?
C11A C16A 1.433(14) . ?
C16A C15A 1.421(15) . ?
C16A C33A 1.484(16) . ?
C15A C14A 1.348(17) . ?
C15A H23A 0.9500 . ?
C14A C13A 1.434(17) . ?
C14A H24A 0.9500 . ?
C13A C12A 1.427(15) . ?
C13A H25A 0.9500 . ?
C31A C40A 1.421(15) . ?
C31A C32A 1.446(14) . ?
C32A C37A 1.393(15) . ?
C32A C33A 1.457(15) . ?
C33A C34A 1.402(15) . ?
C34A C35A 1.379(16) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.361(17) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.424(15) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.422(16) . ?
C38A C39A 1.364(16) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.377(16) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
N1A C48A 1.335(13) . ?
N1A N2A 1.373(12) . ?
N2A C41A 1.299(12) . ?
C41A C42A 1.424(15) . ?
C41A H43A 0.9500 . ?
C42A C43A 1.363(14) . ?
C42A C47A 1.433(15) . ?
C43A C44A 1.372(16) . ?
C43A H45A 0.9500 . ?
C44A C45A 1.406(16) . ?
C44A H46A 0.9500 . ?
C45A C46A 1.360(14) . ?
C45A H47A 0.9500 . ?
C46A C47A 1.389(16) . ?
C46A H48A 0.9500 . ?
C47A C48A 1.386(14) . ?
C48A H50A 0.9500 . ?
C1L C6L 1.32(2) . ?
C1L C2L 1.372(19) . ?
C1L H1L 0.9500 . ?
C2L C3L 1.38(2) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.38(2) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.367(18) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.38(2) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C1 114.2(9) . . ?
O1 B1 C21 110.2(8) . . ?
C1 B1 C21 113.0(8) . . ?
O1 B1 N1 104.9(7) . . ?
C1 B1 N1 107.6(8) . . ?
C21 B1 N1 106.2(8) . . ?
O1 B2 C11 123.6(10) . . ?
O1 B2 C31 116.4(9) . . ?
C11 B2 C31 119.8(8) . . ?
B2 O1 B1 128.4(8) . . ?
C2 C1 C6 116.1(9) . . ?
C2 C1 B1 122.2(8) . . ?
C6 C1 B1 121.4(8) . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 C23 120.3(8) . . ?
C1 C6 C23 118.3(9) . . ?
C6 C5 C4 120.7(9) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H5 119.9 . . ?
C4 C3 H5 119.9 . . ?
C3 C2 C1 121.7(9) . . ?
C3 C2 C12 114.3(8) . . ?
C1 C2 C12 124.0(9) . . ?
C30 C21 C22 116.8(8) . . ?
C30 C21 B1 122.4(8) . . ?
C22 C21 B1 120.8(9) . . ?
C23 C22 C27 120.5(8) . . ?
C23 C22 C21 120.5(8) . . ?
C27 C22 C21 118.9(9) . . ?
C24 C23 C22 117.1(9) . . ?
C24 C23 C6 119.3(9) . . ?
C22 C23 C6 123.4(8) . . ?
C23 C24 C25 121.2(10) . . ?
C23 C24 H14 119.4 . . ?
C25 C24 H14 119.4 . . ?
C26 C25 C24 123.2(10) . . ?
C26 C25 H15 118.4 . . ?
C24 C25 H15 118.4 . . ?
C25 C26 C27 118.2(10) . . ?
C25 C26 H16 120.9 . . ?
C27 C26 H16 120.9 . . ?
C28 C27 C26 120.5(9) . . ?
C28 C27 C22 120.1(9) . . ?
C26 C27 C22 119.4(9) . . ?
C29 C28 C27 122.1(9) . . ?
C29 C28 H18 119.0 . . ?
C27 C28 H18 119.0 . . ?
C28 C29 C30 117.1(10) . . ?
C28 C29 H19 121.5 . . ?
C30 C29 H19 121.5 . . ?
C21 C30 C29 124.7(9) . . ?
C21 C30 H20 117.6 . . ?
C29 C30 H20 117.6 . . ?
C12 C11 C16 115.6(9) . . ?
C12 C11 B2 127.0(9) . . ?
C16 C11 B2 117.4(9) . . ?
C15 C16 C11 118.3(10) . . ?
C15 C16 C33 122.1(9) . . ?
C11 C16 C33 119.5(9) . . ?
C14 C15 C16 124.9(9) . . ?
C14 C15 H23 117.5 . . ?
C16 C15 H23 117.5 . . ?
C15 C14 C13 118.1(10) . . ?
C15 C14 H24 121.0 . . ?
C13 C14 H24 121.0 . . ?
C12 C13 C14 120.0(10) . . ?
C12 C13 H25 120.0 . . ?
C14 C13 H25 120.0 . . ?
C13 C12 C11 122.5(9) . . ?
C13 C12 C2 114.5(9) . . ?
C11 C12 C2 122.7(9) . . ?
C40 C31 C32 119.4(9) . . ?
C40 C31 B2 123.2(9) . . ?
C32 C31 B2 117.1(9) . . ?
C33 C32 C37 121.5(9) . . ?
C33 C32 C31 121.9(9) . . ?
C37 C32 C31 116.5(10) . . ?
C34 C33 C32 116.7(10) . . ?
C34 C33 C16 120.5(10) . . ?
C32 C33 C16 122.8(8) . . ?
C35 C34 C33 122.2(11) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 121.3(10) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.1(10) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C32 121.7(9) . . ?
C38 C37 C36 121.3(10) . . ?
C32 C37 C36 117.0(10) . . ?
C39 C38 C37 118.3(10) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 C40 120.9(10) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C31 C40 C39 122.9(9) . . ?
C31 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C48 N1 N2 121.2(8) . . ?
C48 N1 B1 124.6(8) . . ?
N2 N1 B1 114.2(7) . . ?
C41 N2 N1 115.9(8) . . ?
N2 C41 C42 126.1(10) . . ?
N2 C41 H43 116.9 . . ?
C42 C41 H43 116.9 . . ?
C41 C42 C47 118.4(9) . . ?
C41 C42 C43 124.3(9) . . ?
C47 C42 C43 117.3(10) . . ?
C44 C43 C42 119.8(10) . . ?
C44 C43 H45 120.1 . . ?
C42 C43 H45 120.1 . . ?
C43 C44 C45 119.9(11) . . ?
C43 C44 H46 120.0 . . ?
C45 C44 H46 120.0 . . ?
C46 C45 C44 121.3(12) . . ?
C46 C45 H47 119.4 . . ?
C44 C45 H47 119.4 . . ?
C47 C46 C45 120.0(11) . . ?
C47 C46 H48 120.0 . . ?
C45 C46 H48 120.0 . . ?
C46 C47 C48 125.5(9) . . ?
C46 C47 C42 121.7(10) . . ?
C48 C47 C42 112.9(9) . . ?
N1 C48 C47 125.4(9) . . ?
N1 C48 H50 117.3 . . ?
C47 C48 H50 117.3 . . ?
O1A B1A C1A 111.9(8) . . ?
O1A B1A C21A 109.0(9) . . ?
C1A B1A C21A 112.7(9) . . ?
O1A B1A N1A 107.2(9) . . ?
C1A B1A N1A 110.2(9) . . ?
C21A B1A N1A 105.5(7) . . ?
O1A B2A C31A 120.9(10) . . ?
O1A B2A C11A 121.0(10) . . ?
C31A B2A C11A 118.0(9) . . ?
B2A O1A B1A 124.9(9) . . ?
C6A C1A C2A 117.1(9) . . ?
C6A C1A B1A 121.9(9) . . ?
C2A C1A B1A 120.5(9) . . ?
C5A C6A C1A 120.9(9) . . ?
C5A C6A C23A 119.5(10) . . ?
C1A C6A C23A 119.6(10) . . ?
C6A C5A C4A 121.0(10) . . ?
C6A C5A H3A 119.5 . . ?
C4A C5A H3A 119.5 . . ?
C3A C4A C5A 118.0(10) . . ?
C3A C4A H4A 121.0 . . ?
C5A C4A H4A 121.0 . . ?
C2A C3A C4A 123.0(11) . . ?
C2A C3A H5A 118.5 . . ?
C4A C3A H5A 118.5 . . ?
C3A C2A C1A 119.5(10) . . ?
C3A C2A C12A 118.6(9) . . ?
C1A C2A C12A 121.8(9) . . ?
C22A C21A C30A 118.1(9) . . ?
C22A C21A B1A 122.1(9) . . ?
C30A C21A B1A 119.5(9) . . ?
C21A C22A C23A 120.4(9) . . ?
C21A C22A C27A 120.1(10) . . ?
C23A C22A C27A 119.5(10) . . ?
C24A C23A C22A 119.8(9) . . ?
C24A C23A C6A 117.8(10) . . ?
C22A C23A C6A 122.4(9) . . ?
C23A C24A C25A 120.1(11) . . ?
C23A C24A H14A 120.0 . . ?
C25A C24A H14A 120.0 . . ?
C26A C25A C24A 118.5(11) . . ?
C26A C25A H15A 120.8 . . ?
C24A C25A H15A 120.8 . . ?
C25A C26A C27A 125.1(10) . . ?
C25A C26A H16A 117.5 . . ?
C27A C26A H16A 117.5 . . ?
C26A C27A C28A 124.1(10) . . ?
C26A C27A C22A 116.5(10) . . ?
C28A C27A C22A 119.4(11) . . ?
C29A C28A C27A 121.8(10) . . ?
C29A C28A H18A 119.1 . . ?
C27A C28A H18A 119.1 . . ?
C28A C29A C30A 119.4(11) . . ?
C28A C29A H19A 120.3 . . ?
C30A C29A H19A 120.3 . . ?
C21A C30A C29A 121.1(10) . . ?
C21A C30A H20A 119.4 . . ?
C29A C30A H20A 119.4 . . ?
C12A C11A C16A 123.8(10) . . ?
C12A C11A B2A 124.4(9) . . ?
C16A C11A B2A 111.7(9) . . ?
C15A C16A C11A 114.7(11) . . ?
C15A C16A C33A 120.5(10) . . ?
C11A C16A C33A 124.7(10) . . ?
C14A C15A C16A 124.4(11) . . ?
C14A C15A H23A 117.8 . . ?
C16A C15A H23A 117.8 . . ?
C15A C14A C13A 118.8(11) . . ?
C15A C14A H24A 120.6 . . ?
C13A C14A H24A 120.6 . . ?
C12A C13A C14A 119.7(12) . . ?
C12A C13A H25A 120.2 . . ?
C14A C13A H25A 120.2 . . ?
C11A C12A C13A 118.4(10) . . ?
C11A C12A C2A 126.3(10) . . ?
C13A C12A C2A 115.2(11) . . ?
C40A C31A C32A 117.6(10) . . ?
C40A C31A B2A 124.5(10) . . ?
C32A C31A B2A 117.5(10) . . ?
C37A C32A C31A 120.4(11) . . ?
C37A C32A C33A 119.4(10) . . ?
C31A C32A C33A 120.2(10) . . ?
C34A C33A C32A 117.9(11) . . ?
C34A C33A C16A 122.0(11) . . ?
C32A C33A C16A 120.0(10) . . ?
C35A C34A C33A 120.3(12) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C36A C35A C34A 122.9(11) . . ?
C36A C35A H35A 118.6 . . ?
C34A C35A H35A 118.6 . . ?
C35A C36A C37A 118.9(12) . . ?
C35A C36A H36A 120.5 . . ?
C37A C36A H36A 120.5 . . ?
C32A C37A C38A 118.3(10) . . ?
C32A C37A C36A 120.2(11) . . ?
C38A C37A C36A 121.5(11) . . ?
C39A C38A C37A 122.1(11) . . ?
C39A C38A H38A 118.9 . . ?
C37A C38A H38A 118.9 . . ?
C38A C39A C40A 120.1(12) . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A H39A 119.9 . . ?
C39A C40A C31A 121.3(11) . . ?
C39A C40A H40A 119.4 . . ?
C31A C40A H40A 119.4 . . ?
C48A N1A N2A 121.5(8) . . ?
C48A N1A B1A 121.7(9) . . ?
N2A N1A B1A 116.7(8) . . ?
C41A N2A N1A 116.7(9) . . ?
N2A C41A C42A 127.4(11) . . ?
N2A C41A H43A 116.3 . . ?
C42A C41A H43A 116.3 . . ?
C43A C42A C41A 126.4(11) . . ?
C43A C42A C47A 119.8(11) . . ?
C41A C42A C47A 113.8(10) . . ?
C42A C43A C44A 121.2(12) . . ?
C42A C43A H45A 119.4 . . ?
C44A C43A H45A 119.4 . . ?
C43A C44A C45A 119.9(11) . . ?
C43A C44A H46A 120.0 . . ?
C45A C44A H46A 120.0 . . ?
C46A C45A C44A 119.2(11) . . ?
C46A C45A H47A 120.4 . . ?
C44A C45A H47A 120.4 . . ?
C45A C46A C47A 122.1(12) . . ?
C45A C46A H48A 118.9 . . ?
C47A C46A H48A 118.9 . . ?
C48A C47A C46A 124.6(11) . . ?
C48A C47A C42A 117.7(11) . . ?
C46A C47A C42A 117.7(10) . . ?
N1A C48A C47A 122.9(10) . . ?
N1A C48A H50A 118.6 . . ?
C47A C48A H50A 118.6 . . ?
C6L C1L C2L 120.4(17) . . ?
C6L C1L H1L 119.8 . . ?
C2L C1L H1L 119.8 . . ?
C1L C2L C3L 122.0(16) . . ?
C1L C2L H2L 119.0 . . ?
C3L C2L H2L 119.0 . . ?
C2L C3L C4L 116.8(15) . . ?
C2L C3L H3L 121.6 . . ?
C4L C3L H3L 121.6 . . ?
C5L C4L C3L 119.9(16) . . ?
C5L C4L H4L 120.1 . . ?
C3L C4L H4L 120.1 . . ?
C4L C5L C6L 121.5(16) . . ?
C4L C5L H5L 119.3 . . ?
C6L C5L H5L 119.3 . . ?
C1L C6L C5L 119.1(15) . . ?
C1L C6L H6L 120.5 . . ?
C5L C6L H6L 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B2 O1 B1 -17.4(16) . . . . ?
C31 B2 O1 B1 156.8(10) . . . . ?
C1 B1 O1 B2 63.7(13) . . . . ?
C21 B1 O1 B2 -167.9(9) . . . . ?
N1 B1 O1 B2 -54.0(13) . . . . ?
O1 B1 C1 C2 -47.4(13) . . . . ?
C21 B1 C1 C2 -174.5(10) . . . . ?
N1 B1 C1 C2 68.6(12) . . . . ?
O1 B1 C1 C6 125.5(10) . . . . ?
C21 B1 C1 C6 -1.5(14) . . . . ?
N1 B1 C1 C6 -118.4(10) . . . . ?
C2 C1 C6 C5 8.0(16) . . . . ?
B1 C1 C6 C5 -165.4(11) . . . . ?
C2 C1 C6 C23 -172.2(10) . . . . ?
B1 C1 C6 C23 14.5(15) . . . . ?
C1 C6 C5 C4 -3.0(18) . . . . ?
C23 C6 C5 C4 177.1(11) . . . . ?
C6 C5 C4 C3 -2.5(19) . . . . ?
C5 C4 C3 C2 2.9(19) . . . . ?
C4 C3 C2 C1 2.5(18) . . . . ?
C4 C3 C2 C12 -177.1(11) . . . . ?
C6 C1 C2 C3 -7.6(16) . . . . ?
B1 C1 C2 C3 165.7(10) . . . . ?
C6 C1 C2 C12 172.0(10) . . . . ?
B1 C1 C2 C12 -14.7(17) . . . . ?
O1 B1 C21 C30 42.5(14) . . . . ?
C1 B1 C21 C30 171.7(10) . . . . ?
N1 B1 C21 C30 -70.6(12) . . . . ?
O1 B1 C21 C22 -138.8(10) . . . . ?
C1 B1 C21 C22 -9.6(14) . . . . ?
N1 B1 C21 C22 108.1(10) . . . . ?
C30 C21 C22 C23 -173.8(10) . . . . ?
B1 C21 C22 C23 7.4(15) . . . . ?
C30 C21 C22 C27 3.7(15) . . . . ?
B1 C21 C22 C27 -175.1(10) . . . . ?
C27 C22 C23 C24 5.4(16) . . . . ?
C21 C22 C23 C24 -177.1(11) . . . . ?
C27 C22 C23 C6 -170.7(10) . . . . ?
C21 C22 C23 C6 6.8(16) . . . . ?
C5 C6 C23 C24 -14.1(17) . . . . ?
C1 C6 C23 C24 166.0(11) . . . . ?
C5 C6 C23 C22 161.9(11) . . . . ?
C1 C6 C23 C22 -17.9(16) . . . . ?
C22 C23 C24 C25 -1.5(17) . . . . ?
C6 C23 C24 C25 174.8(11) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 2.6(19) . . . . ?
C25 C26 C27 C28 -178.6(12) . . . . ?
C25 C26 C27 C22 1.4(17) . . . . ?
C23 C22 C27 C28 174.6(11) . . . . ?
C21 C22 C27 C28 -3.0(16) . . . . ?
C23 C22 C27 C26 -5.5(16) . . . . ?
C21 C22 C27 C26 177.0(11) . . . . ?
C26 C27 C28 C29 178.0(11) . . . . ?
C22 C27 C28 C29 -2.0(18) . . . . ?
C27 C28 C29 C30 5.9(18) . . . . ?
C22 C21 C30 C29 0.3(17) . . . . ?
B1 C21 C30 C29 179.1(11) . . . . ?
C28 C29 C30 C21 -5.2(18) . . . . ?
O1 B2 C11 C12 -14.5(18) . . . . ?
C31 B2 C11 C12 171.5(11) . . . . ?
O1 B2 C11 C16 161.8(10) . . . . ?
C31 B2 C11 C16 -12.2(15) . . . . ?
C12 C11 C16 C15 8.1(16) . . . . ?
B2 C11 C16 C15 -168.7(10) . . . . ?
C12 C11 C16 C33 -168.2(10) . . . . ?
B2 C11 C16 C33 15.0(15) . . . . ?
C11 C16 C15 C14 -3.1(19) . . . . ?
C33 C16 C15 C14 173.1(12) . . . . ?
C16 C15 C14 C13 -4(2) . . . . ?
C15 C14 C13 C12 5.0(18) . . . . ?
C14 C13 C12 C11 0.4(18) . . . . ?
C14 C13 C12 C2 -173.7(11) . . . . ?
C16 C11 C12 C13 -6.8(16) . . . . ?
B2 C11 C12 C13 169.6(11) . . . . ?
C16 C11 C12 C2 166.8(10) . . . . ?
B2 C11 C12 C2 -16.9(18) . . . . ?
C3 C2 C12 C13 42.8(15) . . . . ?
C1 C2 C12 C13 -136.8(11) . . . . ?
C3 C2 C12 C11 -131.2(11) . . . . ?
C1 C2 C12 C11 49.2(17) . . . . ?
O1 B2 C31 C40 3.0(16) . . . . ?
C11 B2 C31 C40 177.4(10) . . . . ?
O1 B2 C31 C32 -170.5(10) . . . . ?
C11 B2 C31 C32 3.9(15) . . . . ?
C40 C31 C32 C33 -172.0(11) . . . . ?
B2 C31 C32 C33 1.8(16) . . . . ?
C40 C31 C32 C37 5.2(17) . . . . ?
B2 C31 C32 C37 179.0(10) . . . . ?
C37 C32 C33 C34 4.9(16) . . . . ?
C31 C32 C33 C34 -178.0(11) . . . . ?
C37 C32 C33 C16 -176.0(11) . . . . ?
C31 C32 C33 C16 1.1(17) . . . . ?
C15 C16 C33 C34 -7.1(17) . . . . ?
C11 C16 C33 C34 169.1(11) . . . . ?
C15 C16 C33 C32 173.9(11) . . . . ?
C11 C16 C33 C32 -10.0(16) . . . . ?
C32 C33 C34 C35 -1.2(17) . . . . ?
C16 C33 C34 C35 179.7(11) . . . . ?
C33 C34 C35 C36 -0.9(19) . . . . ?
C34 C35 C36 C37 -0.8(18) . . . . ?
C33 C32 C37 C38 175.4(11) . . . . ?
C31 C32 C37 C38 -1.9(17) . . . . ?
C33 C32 C37 C36 -6.4(17) . . . . ?
C31 C32 C37 C36 176.4(10) . . . . ?
C35 C36 C37 C38 -177.5(11) . . . . ?
C35 C36 C37 C32 4.3(17) . . . . ?
C32 C37 C38 C39 -3.0(18) . . . . ?
C36 C37 C38 C39 178.9(12) . . . . ?
C37 C38 C39 C40 4.7(19) . . . . ?
C32 C31 C40 C39 -3.8(17) . . . . ?
B2 C31 C40 C39 -177.2(11) . . . . ?
C38 C39 C40 C31 -1.3(19) . . . . ?
O1 B1 N1 C48 154.2(9) . . . . ?
C1 B1 N1 C48 32.2(13) . . . . ?
C21 B1 N1 C48 -89.1(11) . . . . ?
O1 B1 N1 N2 -28.1(10) . . . . ?
C1 B1 N1 N2 -150.2(8) . . . . ?
C21 B1 N1 N2 88.6(9) . . . . ?
C48 N1 N2 C41 -4.4(14) . . . . ?
B1 N1 N2 C41 177.9(9) . . . . ?
N1 N2 C41 C42 1.3(16) . . . . ?
N2 C41 C42 C47 1.8(17) . . . . ?
N2 C41 C42 C43 -177.9(10) . . . . ?
C41 C42 C43 C44 -179.5(11) . . . . ?
C47 C42 C43 C44 0.8(15) . . . . ?
C42 C43 C44 C45 0.2(16) . . . . ?
C43 C44 C45 C46 -0.1(17) . . . . ?
C44 C45 C46 C47 -1.1(17) . . . . ?
C45 C46 C47 C48 -177.7(11) . . . . ?
C45 C46 C47 C42 2.3(16) . . . . ?
C41 C42 C47 C46 178.2(11) . . . . ?
C43 C42 C47 C46 -2.1(15) . . . . ?
C41 C42 C47 C48 -1.8(14) . . . . ?
C43 C42 C47 C48 177.9(9) . . . . ?
N2 N1 C48 C47 4.5(15) . . . . ?
B1 N1 C48 C47 -178.1(9) . . . . ?
C46 C47 C48 N1 178.7(11) . . . . ?
C42 C47 C48 N1 -1.2(15) . . . . ?
C31A B2A O1A B1A 165.5(10) . . . . ?
C11A B2A O1A B1A -11.5(15) . . . . ?
C1A B1A O1A B2A 69.9(13) . . . . ?
C21A B1A O1A B2A -164.8(9) . . . . ?
N1A B1A O1A B2A -51.0(12) . . . . ?
O1A B1A C1A C6A 115.6(11) . . . . ?
C21A B1A C1A C6A -7.6(14) . . . . ?
N1A B1A C1A C6A -125.2(10) . . . . ?
O1A B1A C1A C2A -55.9(13) . . . . ?
C21A B1A C1A C2A -179.2(8) . . . . ?
N1A B1A C1A C2A 63.2(12) . . . . ?
C2A C1A C6A C5A 5.7(16) . . . . ?
B1A C1A C6A C5A -166.1(11) . . . . ?
C2A C1A C6A C23A -176.4(9) . . . . ?
B1A C1A C6A C23A 11.8(16) . . . . ?
C1A C6A C5A C4A -6.1(18) . . . . ?
C23A C6A C5A C4A 176.1(10) . . . . ?
C6A C5A C4A C3A 1.3(18) . . . . ?
C5A C4A C3A C2A 3.8(19) . . . . ?
C4A C3A C2A C1A -4.0(18) . . . . ?
C4A C3A C2A C12A 179.4(11) . . . . ?
C6A C1A C2A C3A -0.9(15) . . . . ?
B1A C1A C2A C3A 171.1(10) . . . . ?
C6A C1A C2A C12A 175.7(10) . . . . ?
B1A C1A C2A C12A -12.4(15) . . . . ?
O1A B1A C21A C22A -123.2(10) . . . . ?
C1A B1A C21A C22A 1.7(14) . . . . ?
N1A B1A C21A C22A 122.0(10) . . . . ?
O1A B1A C21A C30A 51.2(12) . . . . ?
C1A B1A C21A C30A 176.1(9) . . . . ?
N1A B1A C21A C30A -63.6(12) . . . . ?
C30A C21A C22A C23A -174.7(10) . . . . ?
B1A C21A C22A C23A -0.2(15) . . . . ?
C30A C21A C22A C27A 3.5(14) . . . . ?
B1A C21A C22A C27A 178.0(9) . . . . ?
C21A C22A C23A C24A -173.3(10) . . . . ?
C27A C22A C23A C24A 8.4(15) . . . . ?
C21A C22A C23A C6A 4.2(15) . . . . ?
C27A C22A C23A C6A -174.1(10) . . . . ?
C5A C6A C23A C24A -14.7(16) . . . . ?
C1A C6A C23A C24A 167.4(11) . . . . ?
C5A C6A C23A C22A 167.7(11) . . . . ?
C1A C6A C23A C22A -10.1(16) . . . . ?
C22A C23A C24A C25A -4.9(16) . . . . ?
C6A C23A C24A C25A 177.5(10) . . . . ?
C23A C24A C25A C26A -1.8(17) . . . . ?
C24A C25A C26A C27A 5.3(19) . . . . ?
C25A C26A C27A C28A 178.2(12) . . . . ?
C25A C26A C27A C22A -1.7(18) . . . . ?
C21A C22A C27A C26A 176.5(10) . . . . ?
C23A C22A C27A C26A -5.2(15) . . . . ?
C21A C22A C27A C28A -3.4(15) . . . . ?
C23A C22A C27A C28A 174.9(10) . . . . ?
C26A C27A C28A C29A -177.1(11) . . . . ?
C22A C27A C28A C29A 2.7(16) . . . . ?
C27A C28A C29A C30A -2.3(17) . . . . ?
C22A C21A C30A C29A -3.1(14) . . . . ?
B1A C21A C30A C29A -177.7(9) . . . . ?
C28A C29A C30A C21A 2.5(16) . . . . ?
O1A B2A C11A C12A -30.5(15) . . . . ?
C31A B2A C11A C12A 152.4(10) . . . . ?
O1A B2A C11A C16A 151.2(10) . . . . ?
C31A B2A C11A C16A -25.8(12) . . . . ?
C12A C11A C16A C15A 2.1(14) . . . . ?
B2A C11A C16A C15A -179.7(8) . . . . ?
C12A C11A C16A C33A -174.9(9) . . . . ?
B2A C11A C16A C33A 3.4(13) . . . . ?
C11A C16A C15A C14A 1.2(15) . . . . ?
C33A C16A C15A C14A 178.3(10) . . . . ?
C16A C15A C14A C13A -2.6(17) . . . . ?
C15A C14A C13A C12A 0.8(16) . . . . ?
C16A C11A C12A C13A -3.8(15) . . . . ?
B2A C11A C12A C13A 178.2(9) . . . . ?
C16A C11A C12A C2A 172.7(9) . . . . ?
B2A C11A C12A C2A -5.3(16) . . . . ?
C14A C13A C12A C11A 2.3(15) . . . . ?
C14A C13A C12A C2A -174.6(10) . . . . ?
C3A C2A C12A C11A -136.6(11) . . . . ?
C1A C2A C12A C11A 46.9(15) . . . . ?
C3A C2A C12A C13A 40.0(14) . . . . ?
C1A C2A C12A C13A -136.5(10) . . . . ?
O1A B2A C31A C40A 26.0(15) . . . . ?
C11A B2A C31A C40A -157.0(9) . . . . ?
O1A B2A C31A C32A -146.8(9) . . . . ?
C11A B2A C31A C32A 30.2(13) . . . . ?
C40A C31A C32A C37A -5.2(13) . . . . ?
B2A C31A C32A C37A 168.1(8) . . . . ?
C40A C31A C32A C33A 175.7(9) . . . . ?
B2A C31A C32A C33A -11.0(13) . . . . ?
C37A C32A C33A C34A -7.4(13) . . . . ?
C31A C32A C33A C34A 171.7(9) . . . . ?
C37A C32A C33A C16A 169.1(8) . . . . ?
C31A C32A C33A C16A -11.8(13) . . . . ?
C15A C16A C33A C34A 15.2(14) . . . . ?
C11A C16A C33A C34A -168.0(9) . . . . ?
C15A C16A C33A C32A -161.1(9) . . . . ?
C11A C16A C33A C32A 15.7(14) . . . . ?
C32A C33A C34A C35A 3.9(14) . . . . ?
C16A C33A C34A C35A -172.5(9) . . . . ?
C33A C34A C35A C36A 1.5(15) . . . . ?
C34A C35A C36A C37A -3.4(15) . . . . ?
C31A C32A C37A C38A 4.3(13) . . . . ?
C33A C32A C37A C38A -176.6(8) . . . . ?
C31A C32A C37A C36A -173.4(9) . . . . ?
C33A C32A C37A C36A 5.6(13) . . . . ?
C35A C36A C37A C32A -0.3(14) . . . . ?
C35A C36A C37A C38A -178.0(9) . . . . ?
C32A C37A C38A C39A -0.6(14) . . . . ?
C36A C37A C38A C39A 177.2(9) . . . . ?
C37A C38A C39A C40A -2.3(15) . . . . ?
C38A C39A C40A C31A 1.2(15) . . . . ?
C32A C31A C40A C39A 2.4(14) . . . . ?
B2A C31A C40A C39A -170.4(10) . . . . ?
O1A B1A N1A C48A 153.3(8) . . . . ?
C1A B1A N1A C48A 31.4(11) . . . . ?
C21A B1A N1A C48A -90.6(10) . . . . ?
O1A B1A N1A N2A -24.5(10) . . . . ?
C1A B1A N1A N2A -146.4(8) . . . . ?
C21A B1A N1A N2A 91.6(9) . . . . ?
C48A N1A N2A C41A 0.1(11) . . . . ?
B1A N1A N2A C41A 177.9(8) . . . . ?
N1A N2A C41A C42A -0.7(13) . . . . ?
N2A C41A C42A C43A 179.5(10) . . . . ?
N2A C41A C42A C47A 1.3(14) . . . . ?
C41A C42A C43A C44A -178.5(9) . . . . ?
C47A C42A C43A C44A -0.3(14) . . . . ?
C42A C43A C44A C45A -1.1(14) . . . . ?
C43A C44A C45A C46A 2.9(14) . . . . ?
C44A C45A C46A C47A -3.3(14) . . . . ?
C45A C46A C47A C48A -178.5(9) . . . . ?
C45A C46A C47A C42A 1.8(14) . . . . ?
C43A C42A C47A C48A -179.7(9) . . . . ?
C41A C42A C47A C48A -1.3(12) . . . . ?
C43A C42A C47A C46A 0.1(13) . . . . ?
C41A C42A C47A C46A 178.5(9) . . . . ?
N2A N1A C48A C47A -0.3(13) . . . . ?
B1A N1A C48A C47A -177.9(8) . . . . ?
C46A C47A C48A N1A -178.8(9) . . . . ?
C42A C47A C48A N1A 0.9(13) . . . . ?
C6L C1L C2L C3L 4.3(19) . . . . ?
C1L C2L C3L C4L -5.8(19) . . . . ?
C2L C3L C4L C5L 5.7(18) . . . . ?
C3L C4L C5L C6L -4.4(18) . . . . ?
C2L C1L C6L C5L -2.5(18) . . . . ?
C4L C5L C6L C1L 2.7(19) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_wa2725
_database_code_depnum_ccdc_archive 'CCDC 1922191'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H18 B2 O'
_chemical_formula_sum            'C32 H18 B2 O'
_chemical_formula_weight         440.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.8376(6)
_cell_length_b                   13.5325(14)
_cell_length_c                   38.521(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.020(12)
_cell_angle_gamma                90
_cell_volume                     1997.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7919
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      63.84

_exptl_crystal_description       needle
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10326
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         66.603
_diffrn_reflns_theta_full        66.603
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3544
_reflns_number_gt                1714
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+3.0000P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3544
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2342
_refine_ls_R_factor_gt           0.1307
_refine_ls_wR_factor_ref         0.2720
_refine_ls_wR_factor_gt          0.2252
_refine_ls_goodness_of_fit_ref   1.780
_refine_ls_restrained_S_all      1.780
_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
O1 O 0.630(2) 0.5022(6) 0.39001(16) 0.063(2) Uani 1 1 d . . . . .
B2 B 0.669(4) 0.4007(11) 0.3906(3) 0.057(3) Uani 1 1 d . . . . .
B1 B 0.450(4) 0.5703(10) 0.3675(3) 0.059(4) Uani 1 1 d . . . . .
C21 C 0.373(3) 0.6681(8) 0.3810(2) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.234(3) 0.7429(8) 0.3581(2) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.224(3) 0.7246(9) 0.3212(3) 0.070(4) Uani 1 1 d . . . . .
C24 C 0.076(3) 0.7986(10) 0.3000(3) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.057289 0.787761 0.275590 0.093 Uiso 1 1 calc R U . . .
C25 C -0.046(4) 0.8871(10) 0.3127(3) 0.080(4) Uani 1 1 d . . . . .
H5 H -0.141642 0.935132 0.296953 0.096 Uiso 1 1 calc R U . . .
C26 C -0.031(3) 0.9069(9) 0.3484(3) 0.077(4) Uani 1 1 d . . . . .
H6 H -0.113306 0.967424 0.357441 0.092 Uiso 1 1 calc R U . . .
C27 C 0.115(3) 0.8311(9) 0.3706(3) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.143(3) 0.8530(10) 0.4074(3) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.059479 0.913560 0.416261 0.092 Uiso 1 1 calc R U . . .
C29 C 0.295(4) 0.7826(8) 0.4291(3) 0.072(4) Uani 1 1 d . . . . .
H9 H 0.329910 0.797219 0.453138 0.087 Uiso 1 1 calc R U . . .
C30 C 0.399(3) 0.6903(8) 0.4170(2) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.487305 0.642081 0.433096 0.075 Uiso 1 1 calc R U . . .
C1 C 0.403(3) 0.5468(8) 0.3277(2) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.454(3) 0.4547(9) 0.3127(2) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.533(3) 0.4524(9) 0.2764(2) 0.071(4) Uani 1 1 d . . . . .
H13 H 0.587825 0.391721 0.265518 0.085 Uiso 1 1 calc R U . . .
C4 C 0.528(4) 0.5396(10) 0.2578(3) 0.083(4) Uani 1 1 d . . . . .
H14 H 0.607113 0.539226 0.234829 0.100 Uiso 1 1 calc R U . . .
C5 C 0.410(4) 0.6286(10) 0.2715(3) 0.080(4) Uani 1 1 d . . . . .
H15 H 0.376400 0.685350 0.257172 0.096 Uiso 1 1 calc R U . . .
C6 C 0.342(4) 0.6315(9) 0.3073(2) 0.072(4) Uani 1 1 d . . . . .
C11 C 0.528(3) 0.3292(9) 0.3638(2) 0.059(3) Uani 1 1 d . . . . .
C12 C 0.412(3) 0.3564(9) 0.3282(2) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.250(3) 0.2841(8) 0.3077(2) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.162969 0.301669 0.285035 0.072 Uiso 1 1 calc R U . . .
C14 C 0.208(3) 0.1890(9) 0.3184(2) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.088527 0.142664 0.303578 0.082 Uiso 1 1 calc R U . . .
C15 C 0.345(3) 0.1596(9) 0.3517(2) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.331133 0.092680 0.358951 0.081 Uiso 1 1 calc R U . . .
C16 C 0.501(3) 0.2309(9) 0.3738(2) 0.065(3) Uani 1 1 d . . . . .
C31 C 0.843(3) 0.3600(8) 0.4253(2) 0.054(3) Uani 1 1 d . . . . .
C32 C 0.810(3) 0.2598(8) 0.4331(2) 0.063(3) Uani 1 1 d . . . . .
C33 C 0.628(3) 0.1959(9) 0.4094(2) 0.060(3) Uani 1 1 d . . . . .
C34 C 0.580(3) 0.0982(9) 0.4193(3) 0.069(3) Uani 1 1 d . . . . .
H34 H 0.466828 0.053818 0.403256 0.083 Uiso 1 1 calc R U . . .
C35 C 0.697(3) 0.0629(9) 0.4526(3) 0.070(4) Uani 1 1 d . . . . .
H35 H 0.653821 -0.003445 0.459277 0.084 Uiso 1 1 calc R U . . .
C36 C 0.869(3) 0.1257(9) 0.4747(3) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.950562 0.101458 0.496862 0.078 Uiso 1 1 calc R U . . .
C37 C 0.934(3) 0.2231(9) 0.4668(2) 0.067(3) Uani 1 1 d . . . . .
C38 C 1.106(3) 0.2903(9) 0.4893(2) 0.064(3) Uani 1 1 d . . . . .
H38 H 1.196189 0.266942 0.511199 0.076 Uiso 1 1 calc R U . . .
C39 C 1.151(3) 0.3856(9) 0.4816(2) 0.065(3) Uani 1 1 d . . . . .
H39 H 1.278403 0.427614 0.497398 0.078 Uiso 1 1 calc R U . . .
C40 C 1.004(3) 0.4244(9) 0.4491(2) 0.071(4) Uani 1 1 d . . . . .
H40 H 1.018077 0.493014 0.444068 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.418(13) . ?
O1 B2 1.382(14) . ?
B2 C31 1.564(14) . ?
B2 C11 1.496(15) . ?
B1 C1 1.567(13) . ?
B1 C21 1.458(16) . ?
C21 C30 1.418(12) . ?
C21 C22 1.426(13) . ?
C22 C23 1.443(13) . ?
C22 C27 1.373(14) . ?
C23 C24 1.395(15) . ?
C23 C6 1.451(15) . ?
C24 C25 1.385(16) . ?
C24 H4 0.9500 . ?
C25 C26 1.399(15) . ?
C25 H5 0.9500 . ?
C26 C27 1.430(14) . ?
C26 H6 0.9500 . ?
C27 C28 1.448(14) . ?
C28 C29 1.376(14) . ?
C28 H8 0.9500 . ?
C29 C30 1.398(13) . ?
C29 H9 0.9500 . ?
C30 H10 0.9500 . ?
C1 C2 1.392(14) . ?
C1 C6 1.403(13) . ?
C2 C3 1.448(11) . ?
C2 C12 1.470(14) . ?
C3 C4 1.381(14) . ?
C3 H13 0.9500 . ?
C4 C5 1.398(15) . ?
C4 H14 0.9500 . ?
C5 C6 1.418(13) . ?
C5 H15 0.9500 . ?
C11 C12 1.464(12) . ?
C11 C16 1.391(14) . ?
C12 C13 1.384(14) . ?
C13 C14 1.362(14) . ?
C13 H23 0.9500 . ?
C14 C15 1.419(13) . ?
C14 H24 0.9500 . ?
C15 C16 1.400(14) . ?
C15 H25 0.9500 . ?
C16 C33 1.508(13) . ?
C31 C40 1.385(13) . ?
C31 C32 1.395(13) . ?
C32 C37 1.447(13) . ?
C32 C33 1.412(15) . ?
C33 C34 1.390(14) . ?
C34 C35 1.421(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.351(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(15) . ?
C38 C39 1.337(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.444(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 B2 134.8(10) . . ?
O1 B2 C31 113.9(10) . . ?
O1 B2 C11 126.6(11) . . ?
C31 B2 C11 119.1(11) . . ?
O1 B1 C1 119.6(11) . . ?
O1 B1 C21 118.3(10) . . ?
C1 B1 C21 121.2(10) . . ?
C30 C21 C22 117.3(10) . . ?
C30 C21 B1 122.4(10) . . ?
C22 C21 B1 120.0(9) . . ?
C21 C22 C23 118.5(11) . . ?
C21 C22 C27 121.4(10) . . ?
C23 C22 C27 120.0(11) . . ?
C24 C23 C22 116.3(11) . . ?
C24 C23 C6 122.2(11) . . ?
C22 C23 C6 121.4(10) . . ?
C23 C24 C25 123.3(12) . . ?
C23 C24 H4 118.4 . . ?
C25 C24 H4 118.4 . . ?
C26 C25 C24 121.1(12) . . ?
C26 C25 H5 119.4 . . ?
C24 C25 H5 119.4 . . ?
C25 C26 C27 116.3(12) . . ?
C25 C26 H6 121.8 . . ?
C27 C26 H6 121.8 . . ?
C28 C27 C26 116.4(11) . . ?
C28 C27 C22 120.7(11) . . ?
C26 C27 C22 122.9(10) . . ?
C29 C28 C27 117.4(12) . . ?
C29 C28 H8 121.3 . . ?
C27 C28 H8 121.3 . . ?
C28 C29 C30 122.4(10) . . ?
C28 C29 H9 118.8 . . ?
C30 C29 H9 118.8 . . ?
C21 C30 C29 120.5(10) . . ?
C21 C30 H10 119.7 . . ?
C29 C30 H10 119.7 . . ?
C2 C1 C6 121.5(9) . . ?
C2 C1 B1 125.1(10) . . ?
C6 C1 B1 113.0(10) . . ?
C1 C2 C3 117.5(10) . . ?
C1 C2 C12 128.4(9) . . ?
C3 C2 C12 113.9(10) . . ?
C4 C3 C2 119.0(11) . . ?
C4 C3 H13 120.5 . . ?
C2 C3 H13 120.5 . . ?
C3 C4 C5 122.4(10) . . ?
C3 C4 H14 118.8 . . ?
C5 C4 H14 118.8 . . ?
C4 C5 C6 118.0(11) . . ?
C4 C5 H15 121.0 . . ?
C6 C5 H15 121.0 . . ?
C5 C6 C1 119.3(12) . . ?
C5 C6 C23 117.4(11) . . ?
C1 C6 C23 123.2(9) . . ?
C12 C11 C16 118.5(10) . . ?
C12 C11 B2 124.4(11) . . ?
C16 C11 B2 117.1(10) . . ?
C11 C12 C13 117.4(11) . . ?
C11 C12 C2 124.9(10) . . ?
C13 C12 C2 117.6(9) . . ?
C14 C13 C12 123.5(10) . . ?
C14 C13 H23 118.2 . . ?
C12 C13 H23 118.2 . . ?
C13 C14 C15 119.6(11) . . ?
C13 C14 H24 120.2 . . ?
C15 C14 H24 120.2 . . ?
C14 C15 C16 118.9(11) . . ?
C14 C15 H25 120.5 . . ?
C16 C15 H25 120.5 . . ?
C15 C16 C11 121.7(10) . . ?
C15 C16 C33 116.4(11) . . ?
C11 C16 C33 121.9(10) . . ?
C40 C31 C32 120.9(10) . . ?
C40 C31 B2 119.9(11) . . ?
C32 C31 B2 119.0(10) . . ?
C31 C32 C37 119.7(11) . . ?
C31 C32 C33 120.4(10) . . ?
C37 C32 C33 119.7(11) . . ?
C34 C33 C32 118.4(10) . . ?
C34 C33 C16 120.3(11) . . ?
C32 C33 C16 121.2(11) . . ?
C33 C34 C35 121.7(12) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 118.6(12) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 123.2(11) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C32 117.1(11) . . ?
C38 C37 C36 124.6(10) . . ?
C32 C37 C36 118.3(11) . . ?
C39 C38 C37 123.5(11) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C40 119.6(11) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C31 C40 C39 118.9(11) . . ?
C31 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 B2 C31 -169.4(11) . . . . ?
B1 O1 B2 C11 3(2) . . . . ?
B2 O1 B1 C1 -31.3(19) . . . . ?
B2 O1 B1 C21 159.9(13) . . . . ?
O1 B1 C21 C30 -14.3(19) . . . . ?
C1 B1 C21 C30 177.1(11) . . . . ?
O1 B1 C21 C22 171.8(12) . . . . ?
C1 B1 C21 C22 3(2) . . . . ?
C30 C21 C22 C23 176.3(12) . . . . ?
B1 C21 C22 C23 -9.5(19) . . . . ?
C30 C21 C22 C27 -3.0(19) . . . . ?
B1 C21 C22 C27 171.2(14) . . . . ?
C21 C22 C23 C24 177.9(12) . . . . ?
C27 C22 C23 C24 -3(2) . . . . ?
C21 C22 C23 C6 2(2) . . . . ?
C27 C22 C23 C6 -178.8(13) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C6 C23 C24 C25 178.4(13) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 177.8(12) . . . . ?
C25 C26 C27 C22 0(2) . . . . ?
C21 C22 C27 C28 3(2) . . . . ?
C23 C22 C27 C28 -176.2(12) . . . . ?
C21 C22 C27 C26 -178.8(13) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
C26 C27 C28 C29 -177.7(13) . . . . ?
C22 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C22 C21 C30 C29 -0.7(18) . . . . ?
B1 C21 C30 C29 -174.7(13) . . . . ?
C28 C29 C30 C21 4(2) . . . . ?
O1 B1 C1 C2 14.8(19) . . . . ?
C21 B1 C1 C2 -176.8(13) . . . . ?
O1 B1 C1 C6 -157.8(12) . . . . ?
C21 B1 C1 C6 10.6(18) . . . . ?
C6 C1 C2 C3 15.6(18) . . . . ?
B1 C1 C2 C3 -156.4(11) . . . . ?
C6 C1 C2 C12 -159.1(13) . . . . ?
B1 C1 C2 C12 29(2) . . . . ?
C1 C2 C3 C4 -4.8(18) . . . . ?
C12 C2 C3 C4 170.6(12) . . . . ?
C2 C3 C4 C5 -8(2) . . . . ?
C3 C4 C5 C6 9(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C23 179.2(13) . . . . ?
C2 C1 C6 C5 -14.1(19) . . . . ?
B1 C1 C6 C5 158.8(11) . . . . ?
C2 C1 C6 C23 168.3(13) . . . . ?
B1 C1 C6 C23 -18.8(18) . . . . ?
C24 C23 C6 C5 20(2) . . . . ?
C22 C23 C6 C5 -163.9(12) . . . . ?
C24 C23 C6 C1 -162.1(13) . . . . ?
C22 C23 C6 C1 14(2) . . . . ?
O1 B2 C11 C12 19(2) . . . . ?
C31 B2 C11 C12 -169.4(11) . . . . ?
O1 B2 C11 C16 -160.5(12) . . . . ?
C31 B2 C11 C16 11.5(17) . . . . ?
C16 C11 C12 C13 6.4(17) . . . . ?
B2 C11 C12 C13 -172.6(12) . . . . ?
C16 C11 C12 C2 -173.9(12) . . . . ?
B2 C11 C12 C2 7(2) . . . . ?
C1 C2 C12 C11 -42(2) . . . . ?
C3 C2 C12 C11 143.0(11) . . . . ?
C1 C2 C12 C13 137.4(14) . . . . ?
C3 C2 C12 C13 -37.4(16) . . . . ?
C11 C12 C13 C14 -3.3(18) . . . . ?
C2 C12 C13 C14 177.1(12) . . . . ?
C12 C13 C14 C15 -2.0(19) . . . . ?
C13 C14 C15 C16 4.0(19) . . . . ?
C14 C15 C16 C11 -0.6(19) . . . . ?
C14 C15 C16 C33 177.6(11) . . . . ?
C12 C11 C16 C15 -4.6(18) . . . . ?
B2 C11 C16 C15 174.6(13) . . . . ?
C12 C11 C16 C33 177.2(11) . . . . ?
B2 C11 C16 C33 -3.6(18) . . . . ?
O1 B2 C31 C40 -13.0(17) . . . . ?
C11 B2 C31 C40 174.0(12) . . . . ?
O1 B2 C31 C32 162.3(10) . . . . ?
C11 B2 C31 C32 -10.7(17) . . . . ?
C40 C31 C32 C37 2.3(18) . . . . ?
B2 C31 C32 C37 -172.9(11) . . . . ?
C40 C31 C32 C33 176.5(12) . . . . ?
B2 C31 C32 C33 1.3(17) . . . . ?
C31 C32 C33 C34 -175.5(12) . . . . ?
C37 C32 C33 C34 -1.2(17) . . . . ?
C31 C32 C33 C16 6.9(17) . . . . ?
C37 C32 C33 C16 -178.9(12) . . . . ?
C15 C16 C33 C34 -1.8(18) . . . . ?
C11 C16 C33 C34 176.5(11) . . . . ?
C15 C16 C33 C32 175.8(12) . . . . ?
C11 C16 C33 C32 -5.9(19) . . . . ?
C32 C33 C34 C35 2.5(18) . . . . ?
C16 C33 C34 C35 -179.9(11) . . . . ?
C33 C34 C35 C36 -2.5(19) . . . . ?
C34 C35 C36 C37 1.2(19) . . . . ?
C31 C32 C37 C38 -4.6(18) . . . . ?
C33 C32 C37 C38 -178.9(12) . . . . ?
C31 C32 C37 C36 174.3(11) . . . . ?
C33 C32 C37 C36 0.0(18) . . . . ?
C35 C36 C37 C38 178.8(13) . . . . ?
C35 C36 C37 C32 0.0(19) . . . . ?
C32 C37 C38 C39 2.1(19) . . . . ?
C36 C37 C38 C39 -176.7(13) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C32 C31 C40 C39 2.5(18) . . . . ?
B2 C31 C40 C39 177.6(10) . . . . ?
C38 C39 C40 C31 -5.0(19) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_wa2433
_database_code_depnum_ccdc_archive 'CCDC 1922189'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H18 B2 Br2 I2'
_chemical_formula_sum            'C32 H18 B2 Br2 I2'
_chemical_formula_weight         837.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.1254(6)
_cell_length_b                   11.9749(7)
_cell_length_c                   23.3063(15)
_cell_angle_alpha                89.356(5)
_cell_angle_beta                 89.874(5)
_cell_angle_gamma                84.455(5)
_cell_volume                     2812.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30542
_cell_measurement_theta_min      4.86
_cell_measurement_theta_max      54.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.099
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35871
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         27.194
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12391
_reflns_number_gt                7775
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0761P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12391
_refine_ls_number_parameters     721
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.930
_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
B1 B 0.3156(9) 0.7578(8) 0.9876(4) 0.040(2) Uani 1 1 d . . . . .
B2 B 0.4842(10) 0.8138(8) 0.8869(4) 0.044(2) Uani 1 1 d . . . . .
Br1 Br 0.35908(9) 0.81002(9) 0.75174(3) 0.0542(2) Uani 1 1 d . . . . .
Br2 Br 0.46196(9) 0.67930(8) 1.11281(3) 0.0481(2) Uani 1 1 d . . . . .
I2 I 0.59519(6) 0.60298(5) 0.84789(2) 0.04730(15) Uani 1 1 d . . . . .
C1 C 0.2528(8) 0.7846(7) 0.9260(3) 0.0383(17) Uani 1 1 d . . . . .
C2 C 0.3342(7) 0.7992(7) 0.8767(3) 0.0376(17) Uani 1 1 d . . . . .
C3 C 0.2670(8) 0.8050(7) 0.8238(3) 0.0450(19) Uani 1 1 d . . . . .
C4 C 0.1314(9) 0.8040(9) 0.8177(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.091541 0.811176 0.780832 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0549(9) 0.7925(8) 0.8659(4) 0.054(2) Uani 1 1 d . . . . .
H5 H -0.038465 0.791533 0.862557 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1148(8) 0.7825(7) 0.9190(3) 0.0437(19) Uani 1 1 d . . . . .
H6 H 0.061244 0.773771 0.951937 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4690(8) 0.7690(7) 0.9967(3) 0.0372(17) Uani 1 1 d . . . . .
C12 C 0.5433(8) 0.8061(7) 0.9492(3) 0.0427(18) Uani 1 1 d . . . . .
C13 C 0.6742(8) 0.8302(8) 0.9580(3) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.723264 0.855388 0.926390 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7347(9) 0.8185(8) 1.0113(3) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.822241 0.838869 1.016477 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6659(9) 0.7766(7) 1.0572(3) 0.0460(19) Uani 1 1 d . . . . .
H15 H 0.706346 0.765231 1.093838 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5380(8) 0.7521(7) 1.0483(3) 0.0395(17) Uani 1 1 d . . . . .
I1 I 0.30464(6) 0.52716(5) 0.98722(2) 0.04657(15) Uani 1 1 d D . . . .
C21 C 0.2137(8) 0.7736(6) 1.0392(3) 0.0431(19) Uani 1 1 d D . . . .
C22 C 0.1391(7) 0.6879(6) 1.0641(3) 0.0412(18) Uani 1 1 d D . . . .
C23 C 0.1542(7) 0.5755(7) 1.0476(3) 0.045(2) Uani 1 1 d D . . . .
C24 C 0.0866(9) 0.4924(8) 1.0710(4) 0.057(2) Uani 1 1 d D . . . .
H24 H 0.102276 0.416825 1.058749 0.068 Uiso 1 1 calc R U . . .
C25 C -0.0081(9) 0.5242(9) 1.1145(4) 0.065(3) Uani 1 1 d D . . . .
H25 H -0.059819 0.469658 1.130694 0.078 Uiso 1 1 calc R U . . .
C26 C -0.0252(9) 0.6313(8) 1.1330(3) 0.060(3) Uani 1 1 d D . . . .
H26 H -0.084771 0.649575 1.163768 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0433(7) 0.7167(7) 1.1077(3) 0.048(2) Uani 1 1 d D . . . .
C28 C 0.0264(9) 0.8275(8) 1.1274(4) 0.060(3) Uani 1 1 d D . . . .
H28 H -0.034059 0.846582 1.157767 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0962(10) 0.9082(8) 1.1033(4) 0.065(3) Uani 1 1 d D . . . .
H29 H 0.080934 0.983349 1.116126 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1906(9) 0.8820(7) 1.0595(3) 0.054(2) Uani 1 1 d D . . . .
H30 H 0.238828 0.939393 1.043869 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5679(7) 0.8779(7) 0.8405(3) 0.0385(17) Uani 1 1 d . . . . .
C32 C 0.6700(7) 0.8290(7) 0.8045(3) 0.0377(17) Uani 1 1 d . . . . .
C33 C 0.7065(8) 0.7131(8) 0.8008(3) 0.0441(19) Uani 1 1 d . . . . .
C34 C 0.8055(8) 0.6657(8) 0.7669(3) 0.0451(19) Uani 1 1 d . . . . .
H34 H 0.827212 0.586695 0.767120 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8752(9) 0.7357(8) 0.7316(3) 0.052(2) Uani 1 1 d . . . . .
H35 H 0.943655 0.703970 0.707117 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8447(8) 0.8491(9) 0.7324(3) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.892781 0.895910 0.708590 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7431(8) 0.8976(7) 0.7679(3) 0.0422(18) Uani 1 1 d . . . . .
C38 C 0.7107(10) 1.0155(8) 0.7684(3) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.757334 1.062206 0.744033 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6140(9) 1.0622(8) 0.8034(4) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.594742 1.141459 0.802577 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5373(9) 0.9958(7) 0.8427(4) 0.0451(19) Uani 1 1 d . . . . .
H40 H 0.471606 1.029825 0.867765 0.054 Uiso 1 1 calc R U . . .
B1A B 0.9477(10) 0.2731(8) 0.6127(3) 0.043(2) Uani 1 1 d . . . . .
B2A B 0.7684(10) 0.2332(9) 0.5134(4) 0.046(2) Uani 1 1 d . . . . .
Br1A Br 0.89523(9) 0.17932(10) 0.38076(3) 0.0584(3) Uani 1 1 d . . . . .
Br2A Br 0.81534(9) 0.32780(8) 0.74504(3) 0.0518(2) Uani 1 1 d . . . . .
I1A I 0.96053(6) 0.50120(5) 0.61495(2) 0.04940(15) Uani 1 1 d . . . . .
C1A C 1.0052(8) 0.2495(8) 0.5498(3) 0.0455(19) Uani 1 1 d . . . . .
C2A C 0.9224(8) 0.2290(7) 0.5026(3) 0.0412(18) Uani 1 1 d . . . . .
C3A C 0.9885(9) 0.2062(7) 0.4501(3) 0.046(2) Uani 1 1 d . . . . .
C4A C 1.1263(9) 0.2042(8) 0.4428(3) 0.051(2) Uani 1 1 d . . . . .
H4A H 1.166603 0.187947 0.406613 0.061 Uiso 1 1 calc R U . . .
C5A C 1.2006(9) 0.2263(9) 0.4893(4) 0.058(3) Uani 1 1 d . . . . .
H5A H 1.293792 0.227257 0.484914 0.070 Uiso 1 1 calc R U . . .
C6A C 1.1445(9) 0.2472(9) 0.5425(4) 0.054(2) Uani 1 1 d . . . . .
H6A H 1.199230 0.260062 0.574350 0.065 Uiso 1 1 calc R U . . .
C11A C 0.7939(8) 0.2692(7) 0.6241(3) 0.0412(18) Uani 1 1 d . . . . .
C12A C 0.7128(8) 0.2473(7) 0.5768(3) 0.0429(19) Uani 1 1 d . . . . .
C13A C 0.5750(8) 0.2387(8) 0.5852(3) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.521802 0.223889 0.553143 0.056 Uiso 1 1 calc R U . . .
C14A C 0.5170(9) 0.2512(8) 0.6377(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.425437 0.242180 0.642520 0.064 Uiso 1 1 calc R U . . .
C15A C 0.5945(9) 0.2775(8) 0.6848(3) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.555289 0.289036 0.721569 0.060 Uiso 1 1 calc R U . . .
C16A C 0.7278(8) 0.2863(7) 0.6769(3) 0.0442(19) Uani 1 1 d . . . . .
C21A C 1.0537(8) 0.2504(7) 0.6629(3) 0.0453(19) Uani 1 1 d . . . . .
C22A C 1.1270(7) 0.3318(8) 0.6879(3) 0.045(2) Uani 1 1 d . . . . .
C23A C 1.1114(9) 0.4479(8) 0.6744(3) 0.049(2) Uani 1 1 d . . . . .
C24A C 1.1834(10) 0.5240(10) 0.6970(4) 0.064(3) Uani 1 1 d . . . . .
H24A H 1.171096 0.600059 0.684463 0.076 Uiso 1 1 calc R U . . .
C25A C 1.2766(10) 0.4906(14) 0.7391(5) 0.078(4) Uani 1 1 d . . . . .
H25A H 1.326184 0.545080 0.756002 0.094 Uiso 1 1 calc R U . . .
C26A C 1.2977(9) 0.3845(13) 0.7562(4) 0.071(3) Uani 1 1 d . . . . .
H26A H 1.361316 0.364401 0.785338 0.085 Uiso 1 1 calc R U . . .
C27A C 1.2255(9) 0.2992(11) 0.7313(3) 0.062(3) Uani 1 1 d . . . . .
C28A C 1.2470(10) 0.1849(11) 0.7469(4) 0.069(3) Uani 1 1 d . . . . .
H28A H 1.311219 0.161707 0.775361 0.082 Uiso 1 1 calc R U . . .
C29A C 1.1762(12) 0.1068(11) 0.7216(5) 0.074(3) Uani 1 1 d . . . . .
H29A H 1.193974 0.030763 0.733639 0.089 Uiso 1 1 calc R U . . .
C30A C 1.0761(10) 0.1321(10) 0.6776(4) 0.068(3) Uani 1 1 d . . . . .
H30A H 1.029655 0.076319 0.660047 0.082 Uiso 1 1 calc R U . . .
I2A I 0.70006(6) 0.46018(6) 0.47618(3) 0.0501(2) Uani 0.914(2) 1 d D . P A 1
C31A C 0.6690(9) 0.1882(7) 0.4687(3) 0.0437(18) Uani 0.914(2) 1 d D . P A 1
C32A C 0.5846(8) 0.2544(8) 0.4290(3) 0.0455(19) Uani 0.914(2) 1 d D . P A 1
C33A C 0.5755(8) 0.3714(8) 0.4240(3) 0.0461(18) Uani 0.914(2) 1 d D . P A 1
C34A C 0.4954(9) 0.4352(10) 0.3865(4) 0.058(2) Uani 0.914(2) 1 d D . P A 1
H34A H 0.494529 0.514573 0.385167 0.069 Uiso 0.914(2) 1 calc R U P A 1
C35A C 0.4142(10) 0.3785(10) 0.3501(4) 0.066(3) Uani 0.914(2) 1 d D . P A 1
H35A H 0.355101 0.420508 0.324528 0.079 Uiso 0.914(2) 1 calc R U P A 1
C36A C 0.4189(10) 0.2637(10) 0.3509(4) 0.062(3) Uani 0.914(2) 1 d D . P A 1
H36A H 0.365923 0.226526 0.325101 0.075 Uiso 0.914(2) 1 calc R U P A 1
C37A C 0.5028(9) 0.2011(8) 0.3902(3) 0.052(2) Uani 0.914(2) 1 d D . P A 1
C38A C 0.5066(11) 0.0824(9) 0.3909(4) 0.062(2) Uani 0.914(2) 1 d D . P A 1
H38A H 0.452970 0.045467 0.365174 0.074 Uiso 0.914(2) 1 calc R U P A 1
C39A C 0.5878(12) 0.0219(9) 0.4286(4) 0.066(3) Uani 0.914(2) 1 d D . P A 1
H39A H 0.591060 -0.057621 0.427539 0.080 Uiso 0.914(2) 1 calc R U P A 1
C40A C 0.6673(10) 0.0702(9) 0.4690(4) 0.048(2) Uani 0.914(2) 1 d D . P A 1
H40A H 0.718789 0.024589 0.495921 0.057 Uiso 0.914(2) 1 calc R U P A 1
I2' I 0.7139(8) 0.0304(6) 0.4880(3) 0.061(3) Uiso 0.086(2) 1 d D . P A 2
C31' C 0.684(3) 0.3007(9) 0.4682(12) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
C32' C 0.589(2) 0.2466(8) 0.4343(9) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
C33' C 0.582(2) 0.1307(9) 0.4339(9) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
C34' C 0.504(3) 0.0761(11) 0.3977(11) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H34' H 0.508481 -0.003518 0.397076 0.066 Uiso 0.086(2) 1 calc R U P A 2
C35' C 0.417(3) 0.1440(13) 0.3610(13) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H35' H 0.356024 0.109910 0.337408 0.066 Uiso 0.086(2) 1 calc R U P A 2
C36' C 0.419(3) 0.2568(13) 0.3595(14) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H36' H 0.363356 0.300098 0.333144 0.066 Uiso 0.086(2) 1 calc R U P A 2
C37' C 0.502(2) 0.3119(10) 0.3961(9) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
C38' C 0.509(3) 0.4283(11) 0.3925(13) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H38' H 0.447128 0.473226 0.369452 0.066 Uiso 0.086(2) 1 calc R U P A 2
C39' C 0.605(3) 0.4774(11) 0.4218(13) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H39' H 0.611727 0.555453 0.416776 0.066 Uiso 0.086(2) 1 calc R U P A 2
C40' C 0.693(3) 0.4143(11) 0.4595(15) 0.055(10) Uiso 0.086(2) 1 d D U P A 2
H40' H 0.758864 0.450225 0.479036 0.066 Uiso 0.086(2) 1 calc R U P A 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
B1 C21 1.583(10) . ?
B1 C11 1.587(13) . ?
B1 C1 1.589(12) . ?
B2 C2 1.565(13) . ?
B2 C12 1.570(12) . ?
B2 C31 1.606(12) . ?
Br1 C3 1.921(7) . ?
Br2 C16 1.926(8) . ?
I2 C33 2.112(8) . ?
C1 C6 1.411(11) . ?
C1 C2 1.431(10) . ?
C2 C3 1.407(10) . ?
C3 C4 1.382(12) . ?
C4 C5 1.375(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.394(10) . ?
C11 C12 1.428(10) . ?
C12 C13 1.399(12) . ?
C13 C14 1.387(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(11) . ?
C15 H15 0.9500 . ?
I1 C23 2.115(7) . ?
C21 C30 1.385(10) . ?
C21 C22 1.447(10) . ?
C22 C23 1.397(10) . ?
C22 C27 1.427(9) . ?
C23 C24 1.369(11) . ?
C24 C25 1.424(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(11) . ?
C28 C29 1.367(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.413(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C40 1.417(12) . ?
C31 C32 1.417(10) . ?
C32 C33 1.405(12) . ?
C32 C37 1.432(11) . ?
C33 C34 1.359(11) . ?
C34 C35 1.406(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.418(13) . ?
C38 C39 1.356(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.474(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
B1A C11A 1.584(12) . ?
B1A C1A 1.594(10) . ?
B1A C21A 1.594(13) . ?
B2A C31' 1.532(17) . ?
B2A C2A 1.575(12) . ?
B2A C31A 1.584(13) . ?
B2A C12A 1.586(10) . ?
B2A I2' 2.616(13) . ?
Br1A C3A 1.920(8) . ?
Br2A C16A 1.915(8) . ?
I1A C23A 2.112(9) . ?
C1A C6A 1.418(12) . ?
C1A C2A 1.423(11) . ?
C2A C3A 1.410(10) . ?
C3A C4A 1.404(12) . ?
C4A C5A 1.363(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.378(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C11A C16A 1.407(10) . ?
C11A C12A 1.418(11) . ?
C12A C13A 1.422(11) . ?
C13A C14A 1.359(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.407(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.376(12) . ?
C15A H15A 0.9500 . ?
C21A C22A 1.412(12) . ?
C21A C30A 1.450(14) . ?
C22A C23A 1.416(13) . ?
C22A C27A 1.445(11) . ?
C23A C24A 1.334(13) . ?
C24A C25A 1.392(16) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.324(18) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.440(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.409(16) . ?
C28A C29A 1.372(17) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.452(15) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
I2A C33A 2.120(8) . ?
C31A C40A 1.415(12) . ?
C31A C32A 1.439(11) . ?
C32A C33A 1.399(12) . ?
C32A C37A 1.425(10) . ?
C33A C34A 1.369(12) . ?
C34A C35A 1.408(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.370(14) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.409(12) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.419(13) . ?
C38A C39A 1.359(13) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.406(12) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
I2' C33' 2.115(7) . ?
C31' C40' 1.385(10) . ?
C31' C32' 1.447(10) . ?
C32' C33' 1.397(10) . ?
C32' C37' 1.427(9) . ?
C33' C34' 1.369(11) . ?
C34' C35' 1.424(11) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.353(12) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.412(11) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.404(11) . ?
C38' C39' 1.367(12) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.413(10) . ?
C39' H39' 0.9500 . ?
C40' H40' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 C11 121.2(7) . . ?
C21 B1 C1 114.7(7) . . ?
C11 B1 C1 118.8(6) . . ?
C2 B2 C12 120.5(7) . . ?
C2 B2 C31 120.8(7) . . ?
C12 B2 C31 115.4(7) . . ?
C6 C1 C2 119.3(7) . . ?
C6 C1 B1 118.8(6) . . ?
C2 C1 B1 121.6(7) . . ?
C3 C2 C1 115.3(7) . . ?
C3 C2 B2 126.9(7) . . ?
C1 C2 B2 117.7(6) . . ?
C4 C3 C2 124.5(7) . . ?
C4 C3 Br1 113.3(6) . . ?
C2 C3 Br1 122.2(6) . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C16 C11 C12 115.9(7) . . ?
C16 C11 B1 125.9(7) . . ?
C12 C11 B1 118.1(6) . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 B2 119.4(7) . . ?
C11 C12 B2 121.5(7) . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 118.3(7) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C11 125.0(7) . . ?
C15 C16 Br2 113.7(6) . . ?
C11 C16 Br2 121.1(6) . . ?
C30 C21 C22 118.3(6) . . ?
C30 C21 B1 115.4(7) . . ?
C22 C21 B1 126.2(6) . . ?
C23 C22 C27 116.4(7) . . ?
C23 C22 C21 123.7(6) . . ?
C27 C22 C21 119.9(7) . . ?
C24 C23 C22 125.0(7) . . ?
C24 C23 I1 117.2(6) . . ?
C22 C23 I1 117.5(5) . . ?
C23 C24 C25 117.0(8) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C26 C25 C24 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.7(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 121.6(7) . . ?
C28 C27 C22 119.1(7) . . ?
C26 C27 C22 119.1(7) . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C21 C30 C29 120.8(8) . . ?
C21 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C40 C31 C32 121.3(7) . . ?
C40 C31 B2 111.8(7) . . ?
C32 C31 B2 126.7(8) . . ?
C33 C32 C31 124.3(7) . . ?
C33 C32 C37 115.0(7) . . ?
C31 C32 C37 120.7(7) . . ?
C34 C33 C32 124.6(8) . . ?
C34 C33 I2 117.0(7) . . ?
C32 C33 I2 118.3(5) . . ?
C33 C34 C35 118.8(8) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.8(8) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 120.9(8) . . ?
C36 C37 C32 120.7(8) . . ?
C38 C37 C32 118.4(7) . . ?
C39 C38 C37 120.8(8) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 123.0(9) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C31 C40 C39 115.7(8) . . ?
C31 C40 H40 122.1 . . ?
C39 C40 H40 122.1 . . ?
C11A B1A C1A 119.3(7) . . ?
C11A B1A C21A 121.4(6) . . ?
C1A B1A C21A 114.7(7) . . ?
C31' B2A C2A 114.3(14) . . ?
C2A B2A C31A 123.0(7) . . ?
C31' B2A C12A 113.9(15) . . ?
C2A B2A C12A 119.4(7) . . ?
C31A B2A C12A 115.0(7) . . ?
C31' B2A I2' 99.8(7) . . ?
C2A B2A I2' 103.3(6) . . ?
C12A B2A I2' 102.4(6) . . ?
C6A C1A C2A 120.4(7) . . ?
C6A C1A B1A 117.3(7) . . ?
C2A C1A B1A 122.3(7) . . ?
C3A C2A C1A 115.6(7) . . ?
C3A C2A B2A 126.4(7) . . ?
C1A C2A B2A 118.1(6) . . ?
C4A C3A C2A 124.0(8) . . ?
C4A C3A Br1A 113.6(5) . . ?
C2A C3A Br1A 122.3(6) . . ?
C5A C4A C3A 117.9(7) . . ?
C5A C4A H4A 121.1 . . ?
C3A C4A H4A 121.1 . . ?
C4A C5A C6A 121.9(8) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A C1A 120.1(8) . . ?
C5A C6A H6A 119.9 . . ?
C1A C6A H6A 119.9 . . ?
C16A C11A C12A 115.7(7) . . ?
C16A C11A B1A 126.5(7) . . ?
C12A C11A B1A 117.7(6) . . ?
C11A C12A C13A 119.9(7) . . ?
C11A C12A B2A 122.8(7) . . ?
C13A C12A B2A 117.3(7) . . ?
C14A C13A C12A 122.0(8) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C13A C14A C15A 119.1(8) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C16A C15A C14A 119.2(7) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C15A C16A C11A 124.0(8) . . ?
C15A C16A Br2A 113.1(6) . . ?
C11A C16A Br2A 122.8(6) . . ?
C22A C21A C30A 122.4(9) . . ?
C22A C21A B1A 125.5(8) . . ?
C30A C21A B1A 111.8(8) . . ?
C21A C22A C23A 124.9(8) . . ?
C21A C22A C27A 120.2(9) . . ?
C23A C22A C27A 114.9(9) . . ?
C24A C23A C22A 124.7(9) . . ?
C24A C23A I1A 119.0(8) . . ?
C22A C23A I1A 116.4(6) . . ?
C23A C24A C25A 119.2(12) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C26A C25A C24A 121.4(12) . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C25A C26A C27A 121.0(10) . . ?
C25A C26A H26A 119.5 . . ?
C27A C26A H26A 119.5 . . ?
C28A C27A C26A 123.0(10) . . ?
C28A C27A C22A 118.2(10) . . ?
C26A C27A C22A 118.8(11) . . ?
C29A C28A C27A 120.8(10) . . ?
C29A C28A H28A 119.6 . . ?
C27A C28A H28A 119.6 . . ?
C28A C29A C30A 124.6(11) . . ?
C28A C29A H29A 117.7 . . ?
C30A C29A H29A 117.7 . . ?
C21A C30A C29A 113.8(11) . . ?
C21A C30A H30A 123.1 . . ?
C29A C30A H30A 123.1 . . ?
C40A C31A C32A 118.8(8) . . ?
C40A C31A B2A 114.4(8) . . ?
C32A C31A B2A 126.7(8) . . ?
C33A C32A C37A 114.6(8) . . ?
C33A C32A C31A 125.2(7) . . ?
C37A C32A C31A 120.2(8) . . ?
C34A C33A C32A 125.7(8) . . ?
C34A C33A I2A 115.9(7) . . ?
C32A C33A I2A 118.4(6) . . ?
C33A C34A C35A 117.4(10) . . ?
C33A C34A H34A 121.3 . . ?
C35A C34A H34A 121.3 . . ?
C36A C35A C34A 121.1(10) . . ?
C36A C35A H35A 119.5 . . ?
C34A C35A H35A 119.5 . . ?
C35A C36A C37A 119.7(9) . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A H36A 120.1 . . ?
C36A C37A C38A 119.3(9) . . ?
C36A C37A C32A 121.5(9) . . ?
C38A C37A C32A 119.2(9) . . ?
C39A C38A C37A 119.4(9) . . ?
C39A C38A H38A 120.3 . . ?
C37A C38A H38A 120.3 . . ?
C38A C39A C40A 123.8(10) . . ?
C38A C39A H39A 118.1 . . ?
C40A C39A H39A 118.1 . . ?
C39A C40A C31A 118.6(10) . . ?
C39A C40A H40A 120.7 . . ?
C31A C40A H40A 120.7 . . ?
C33' I2' B2A 78.0(4) . . ?
C40' C31' C32' 118.3(7) . . ?
C40' C31' B2A 121.6(8) . . ?
C32' C31' B2A 120.1(8) . . ?
C33' C32' C37' 116.4(7) . . ?
C33' C32' C31' 123.7(6) . . ?
C37' C32' C31' 119.8(7) . . ?
C34' C33' C32' 125.0(7) . . ?
C34' C33' I2' 117.2(6) . . ?
C32' C33' I2' 117.6(5) . . ?
C33' C34' C35' 116.9(8) . . ?
C33' C34' H34' 121.5 . . ?
C35' C34' H34' 121.5 . . ?
C36' C35' C34' 120.6(9) . . ?
C36' C35' H35' 119.7 . . ?
C34' C35' H35' 119.7 . . ?
C35' C36' C37' 121.7(8) . . ?
C35' C36' H36' 119.1 . . ?
C37' C36' H36' 119.1 . . ?
C36' C37' C38' 121.5(7) . . ?
C36' C37' C32' 119.1(7) . . ?
C38' C37' C32' 119.1(7) . . ?
C39' C38' C37' 120.6(7) . . ?
C39' C38' H38' 119.7 . . ?
C37' C38' H38' 119.7 . . ?
C38' C39' C40' 121.2(8) . . ?
C38' C39' H39' 119.4 . . ?
C40' C39' H39' 119.4 . . ?
C31' C40' C39' 120.7(8) . . ?
C31' C40' H40' 119.6 . . ?
C39' C40' H40' 119.6 . . ?

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 B1 C1 C6 -20.9(11) . . . . ?
C11 B1 C1 C6 -175.5(7) . . . . ?
C21 B1 C1 C2 165.7(7) . . . . ?
C11 B1 C1 C2 11.1(11) . . . . ?
C6 C1 C2 C3 -2.9(11) . . . . ?
B1 C1 C2 C3 170.5(7) . . . . ?
C6 C1 C2 B2 173.7(8) . . . . ?
B1 C1 C2 B2 -13.0(11) . . . . ?
C12 B2 C2 C3 179.3(8) . . . . ?
C31 B2 C2 C3 20.9(13) . . . . ?
C12 B2 C2 C1 3.2(12) . . . . ?
C31 B2 C2 C1 -155.2(8) . . . . ?
C1 C2 C3 C4 3.8(13) . . . . ?
B2 C2 C3 C4 -172.3(9) . . . . ?
C1 C2 C3 Br1 -174.0(6) . . . . ?
B2 C2 C3 Br1 9.9(12) . . . . ?
C2 C3 C4 C5 -2.5(15) . . . . ?
Br1 C3 C4 C5 175.5(8) . . . . ?
C3 C4 C5 C6 0.1(15) . . . . ?
C4 C5 C6 C1 0.6(15) . . . . ?
C2 C1 C6 C5 0.8(13) . . . . ?
B1 C1 C6 C5 -172.7(8) . . . . ?
C21 B1 C11 C16 25.0(12) . . . . ?
C1 B1 C11 C16 177.8(7) . . . . ?
C21 B1 C11 C12 -151.2(8) . . . . ?
C1 B1 C11 C12 1.7(11) . . . . ?
C16 C11 C12 C13 -4.5(12) . . . . ?
B1 C11 C12 C13 172.0(8) . . . . ?
C16 C11 C12 B2 172.1(8) . . . . ?
B1 C11 C12 B2 -11.4(12) . . . . ?
C2 B2 C12 C13 -173.8(8) . . . . ?
C31 B2 C12 C13 -14.3(12) . . . . ?
C2 B2 C12 C11 9.6(13) . . . . ?
C31 B2 C12 C11 169.1(8) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
B2 C12 C13 C14 -176.1(9) . . . . ?
C12 C13 C14 C15 3.0(14) . . . . ?
C13 C14 C15 C16 -2.3(13) . . . . ?
C14 C15 C16 C11 -2.0(13) . . . . ?
C14 C15 C16 Br2 173.4(7) . . . . ?
C12 C11 C16 C15 5.4(12) . . . . ?
B1 C11 C16 C15 -170.8(8) . . . . ?
C12 C11 C16 Br2 -169.7(6) . . . . ?
B1 C11 C16 Br2 14.1(11) . . . . ?
C11 B1 C21 C30 69.4(10) . . . . ?
C1 B1 C21 C30 -84.5(9) . . . . ?
C11 B1 C21 C22 -114.2(9) . . . . ?
C1 B1 C21 C22 91.9(10) . . . . ?
C30 C21 C22 C23 -179.4(8) . . . . ?
B1 C21 C22 C23 4.3(13) . . . . ?
C30 C21 C22 C27 0.9(11) . . . . ?
B1 C21 C22 C27 -175.4(8) . . . . ?
C27 C22 C23 C24 -1.5(12) . . . . ?
C21 C22 C23 C24 178.9(8) . . . . ?
C27 C22 C23 I1 -175.8(5) . . . . ?
C21 C22 C23 I1 4.6(10) . . . . ?
C22 C23 C24 C25 1.4(13) . . . . ?
I1 C23 C24 C25 175.8(6) . . . . ?
C23 C24 C25 C26 -2.7(13) . . . . ?
C24 C25 C26 C27 4.0(14) . . . . ?
C25 C26 C27 C28 -179.3(9) . . . . ?
C25 C26 C27 C22 -4.0(13) . . . . ?
C23 C22 C27 C28 178.0(8) . . . . ?
C21 C22 C27 C28 -2.3(11) . . . . ?
C23 C22 C27 C26 2.6(11) . . . . ?
C21 C22 C27 C26 -177.7(7) . . . . ?
C26 C27 C28 C29 178.4(9) . . . . ?
C22 C27 C28 C29 3.0(13) . . . . ?
C27 C28 C29 C30 -2.4(15) . . . . ?
C22 C21 C30 C29 -0.2(13) . . . . ?
B1 C21 C30 C29 176.4(8) . . . . ?
C28 C29 C30 C21 1.0(15) . . . . ?
C2 B2 C31 C40 76.1(9) . . . . ?
C12 B2 C31 C40 -83.4(9) . . . . ?
C2 B2 C31 C32 -109.6(9) . . . . ?
C12 B2 C31 C32 90.9(10) . . . . ?
C40 C31 C32 C33 179.2(7) . . . . ?
B2 C31 C32 C33 5.4(12) . . . . ?
C40 C31 C32 C37 -1.7(11) . . . . ?
B2 C31 C32 C37 -175.5(7) . . . . ?
C31 C32 C33 C34 -179.1(8) . . . . ?
C37 C32 C33 C34 1.8(12) . . . . ?
C31 C32 C33 I2 4.0(10) . . . . ?
C37 C32 C33 I2 -175.2(5) . . . . ?
C32 C33 C34 C35 -1.8(13) . . . . ?
I2 C33 C34 C35 175.2(6) . . . . ?
C33 C34 C35 C36 1.1(13) . . . . ?
C34 C35 C36 C37 -0.5(13) . . . . ?
C35 C36 C37 C38 -179.6(8) . . . . ?
C35 C36 C37 C32 0.6(12) . . . . ?
C33 C32 C37 C36 -1.1(11) . . . . ?
C31 C32 C37 C36 179.7(7) . . . . ?
C33 C32 C37 C38 179.0(7) . . . . ?
C31 C32 C37 C38 -0.1(11) . . . . ?
C36 C37 C38 C39 -179.0(8) . . . . ?
C32 C37 C38 C39 0.9(13) . . . . ?
C37 C38 C39 C40 0.2(14) . . . . ?
C32 C31 C40 C39 2.6(11) . . . . ?
B2 C31 C40 C39 177.3(7) . . . . ?
C38 C39 C40 C31 -1.9(13) . . . . ?
C11A B1A C1A C6A -176.2(8) . . . . ?
C21A B1A C1A C6A -19.9(12) . . . . ?
C11A B1A C1A C2A 2.5(13) . . . . ?
C21A B1A C1A C2A 158.8(8) . . . . ?
C6A C1A C2A C3A 0.5(13) . . . . ?
B1A C1A C2A C3A -178.2(8) . . . . ?
C6A C1A C2A B2A -179.8(9) . . . . ?
B1A C1A C2A B2A 1.6(13) . . . . ?
C31' B2A C2A C3A -46.7(14) . . . . ?
C31A B2A C2A C3A 12.6(14) . . . . ?
C12A B2A C2A C3A 173.5(8) . . . . ?
I2' B2A C2A C3A 60.7(10) . . . . ?
C31' B2A C2A C1A 133.6(11) . . . . ?
C31A B2A C2A C1A -167.1(8) . . . . ?
C12A B2A C2A C1A -6.2(13) . . . . ?
I2' B2A C2A C1A -119.0(7) . . . . ?
C1A C2A C3A C4A -0.7(13) . . . . ?
B2A C2A C3A C4A 179.6(9) . . . . ?
C1A C2A C3A Br1A -178.7(6) . . . . ?
B2A C2A C3A Br1A 1.6(13) . . . . ?
C2A C3A C4A C5A -0.4(14) . . . . ?
Br1A C3A C4A C5A 177.8(8) . . . . ?
C3A C4A C5A C6A 1.7(16) . . . . ?
C4A C5A C6A C1A -1.9(16) . . . . ?
C2A C1A C6A C5A 0.8(14) . . . . ?
B1A C1A C6A C5A 179.5(9) . . . . ?
C1A B1A C11A C16A 179.0(8) . . . . ?
C21A B1A C11A C16A 24.3(13) . . . . ?
C1A B1A C11A C12A -1.6(12) . . . . ?
C21A B1A C11A C12A -156.4(8) . . . . ?
C16A C11A C12A C13A -2.9(12) . . . . ?
B1A C11A C12A C13A 177.7(8) . . . . ?
C16A C11A C12A B2A 176.3(8) . . . . ?
B1A C11A C12A B2A -3.2(12) . . . . ?
C31' B2A C12A C11A -132.6(10) . . . . ?
C2A B2A C12A C11A 7.3(13) . . . . ?
C31A B2A C12A C11A 169.7(8) . . . . ?
I2' B2A C12A C11A 120.6(8) . . . . ?
C31' B2A C12A C13A 46.5(12) . . . . ?
C2A B2A C12A C13A -173.5(8) . . . . ?
C31A B2A C12A C13A -11.2(12) . . . . ?
I2' B2A C12A C13A -60.2(9) . . . . ?
C11A C12A C13A C14A 0.2(14) . . . . ?
B2A C12A C13A C14A -179.0(9) . . . . ?
C12A C13A C14A C15A 2.5(15) . . . . ?
C13A C14A C15A C16A -2.2(14) . . . . ?
C14A C15A C16A C11A -0.8(14) . . . . ?
C14A C15A C16A Br2A 177.9(7) . . . . ?
C12A C11A C16A C15A 3.3(13) . . . . ?
B1A C11A C16A C15A -177.3(9) . . . . ?
C12A C11A C16A Br2A -175.3(6) . . . . ?
B1A C11A C16A Br2A 4.1(12) . . . . ?
C11A B1A C21A C22A -109.5(9) . . . . ?
C1A B1A C21A C22A 94.7(9) . . . . ?
C11A B1A C21A C30A 75.5(10) . . . . ?
C1A B1A C21A C30A -80.3(9) . . . . ?
C30A C21A C22A C23A 178.6(7) . . . . ?
B1A C21A C22A C23A 4.1(12) . . . . ?
C30A C21A C22A C27A -2.3(11) . . . . ?
B1A C21A C22A C27A -176.8(7) . . . . ?
C21A C22A C23A C24A -178.2(8) . . . . ?
C27A C22A C23A C24A 2.6(12) . . . . ?
C21A C22A C23A I1A 2.8(10) . . . . ?
C27A C22A C23A I1A -176.4(5) . . . . ?
C22A C23A C24A C25A -3.4(14) . . . . ?
I1A C23A C24A C25A 175.5(7) . . . . ?
C23A C24A C25A C26A 1.7(15) . . . . ?
C24A C25A C26A C27A 0.6(15) . . . . ?
C25A C26A C27A C28A 178.2(9) . . . . ?
C25A C26A C27A C22A -1.3(13) . . . . ?
C21A C22A C27A C28A 1.0(11) . . . . ?
C23A C22A C27A C28A -179.8(7) . . . . ?
C21A C22A C27A C26A -179.5(7) . . . . ?
C23A C22A C27A C26A -0.2(10) . . . . ?
C26A C27A C28A C29A -179.5(9) . . . . ?
C22A C27A C28A C29A 0.0(13) . . . . ?
C27A C28A C29A C30A 0.2(15) . . . . ?
C22A C21A C30A C29A 2.4(11) . . . . ?
B1A C21A C30A C29A 177.5(7) . . . . ?
C28A C29A C30A C21A -1.4(14) . . . . ?
C2A B2A C31A C40A 78.7(11) . . . . ?
C12A B2A C31A C40A -83.0(10) . . . . ?
C2A B2A C31A C32A -100.7(11) . . . . ?
C12A B2A C31A C32A 97.7(10) . . . . ?
C40A C31A C32A C33A 179.8(8) . . . . ?
B2A C31A C32A C33A -0.9(13) . . . . ?
C40A C31A C32A C37A -1.0(12) . . . . ?
B2A C31A C32A C37A 178.3(7) . . . . ?
C37A C32A C33A C34A 1.0(13) . . . . ?
C31A C32A C33A C34A -179.8(8) . . . . ?
C37A C32A C33A I2A -176.7(5) . . . . ?
C31A C32A C33A I2A 2.5(11) . . . . ?
C32A C33A C34A C35A 0.5(14) . . . . ?
I2A C33A C34A C35A 178.2(7) . . . . ?
C33A C34A C35A C36A -2.2(14) . . . . ?
C34A C35A C36A C37A 2.3(15) . . . . ?
C35A C36A C37A C38A 179.8(9) . . . . ?
C35A C36A C37A C32A -0.7(14) . . . . ?
C33A C32A C37A C36A -0.9(12) . . . . ?
C31A C32A C37A C36A 179.9(8) . . . . ?
C33A C32A C37A C38A 178.6(8) . . . . ?
C31A C32A C37A C38A -0.6(12) . . . . ?
C36A C37A C38A C39A 179.7(10) . . . . ?
C32A C37A C38A C39A 0.2(14) . . . . ?
C37A C38A C39A C40A 1.9(17) . . . . ?
C38A C39A C40A C31A -3.6(16) . . . . ?
C32A C31A C40A C39A 3.0(13) . . . . ?
B2A C31A C40A C39A -176.4(8) . . . . ?
C2A B2A C31' C40' -62(3) . . . . ?
C12A B2A C31' C40' 80(3) . . . . ?
I2' B2A C31' C40' -172(3) . . . . ?
C2A B2A C31' C32' 119(2) . . . . ?
C12A B2A C31' C32' -98(2) . . . . ?
I2' B2A C31' C32' 10(3) . . . . ?
C40' C31' C32' C33' 172(3) . . . . ?
B2A C31' C32' C33' -10(3) . . . . ?
C40' C31' C32' C37' -4(3) . . . . ?
B2A C31' C32' C37' 174(2) . . . . ?
C37' C32' C33' C34' 4(3) . . . . ?
C31' C32' C33' C34' -172(3) . . . . ?
C37' C32' C33' I2' 178.1(18) . . . . ?
C31' C32' C33' I2' 2(3) . . . . ?
C32' C33' C34' C35' -5(4) . . . . ?
I2' C33' C34' C35' -179(2) . . . . ?
C33' C34' C35' C36' 5(4) . . . . ?
C34' C35' C36' C37' -4(5) . . . . ?
C35' C36' C37' C38' 177(3) . . . . ?
C35' C36' C37' C32' 2(5) . . . . ?
C33' C32' C37' C36' -2(3) . . . . ?
C31' C32' C37' C36' 174(3) . . . . ?
C33' C32' C37' C38' -177(2) . . . . ?
C31' C32' C37' C38' 0(3) . . . . ?
C36' C37' C38' C39' -170(4) . . . . ?
C32' C37' C38' C39' 5(3) . . . . ?
C37' C38' C39' C40' -4(5) . . . . ?
C32' C31' C40' C39' 5(4) . . . . ?
B2A C31' C40' C39' -174(3) . . . . ?
C38' C39' C40' C31' -1(5) . . . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.156

