# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_wue5208
_database_code_depnum_ccdc_archive 'CCDC 1011607'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 B N3'
_chemical_formula_weight         491.42

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9147(6)
_cell_length_b                   10.5759(4)
_cell_length_c                   16.7417(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.479(2)
_cell_angle_gamma                90.00
_cell_volume                     2640.68(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3204
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8522
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11940
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         67.53
_reflns_number_total             3995
_reflns_number_gt                3482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+1.2352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'at N6 from difmap, others geom'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3995
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.88783(15) 0.12205(19) 0.21474(13) 0.0366(5) Uani 1 1 d . . .
N2 N 0.92666(11) 0.26251(13) 0.21947(9) 0.0344(4) Uani 1 1 d . . .
C3 C 0.98374(13) 0.28639(17) 0.27994(12) 0.0359(5) Uani 1 1 d . . .
N4 N 0.98583(11) 0.21953(15) 0.34798(10) 0.0400(4) Uani 1 1 d . . .
C5 C 0.91761(13) 0.13975(17) 0.36226(12) 0.0371(5) Uani 1 1 d . . .
N6 N 0.86609(12) 0.09656(15) 0.30451(10) 0.0397(4) Uani 1 1 d . . .
H6 H 0.8179(16) 0.053(2) 0.3186(13) 0.048 Uiso 1 1 d . . .
C11 C 0.96625(13) 0.02590(18) 0.18562(12) 0.0390(5) Uani 1 1 d . . .
C12 C 1.03022(16) 0.0586(2) 0.12990(15) 0.0608(7) Uani 1 1 d . . .
H12 H 1.0317 0.1422 0.1109 0.073 Uiso 1 1 calc R . .
C13 C 1.09234(19) -0.0275(3) 0.10103(18) 0.0747(8) Uani 1 1 d . . .
H13 H 1.1345 -0.0018 0.0629 0.090 Uiso 1 1 calc R . .
C14 C 1.09240(17) -0.1494(2) 0.12789(16) 0.0644(7) Uani 1 1 d . . .
H14 H 1.1340 -0.2081 0.1081 0.077 Uiso 1 1 calc R . .
C15 C 1.03089(18) -0.1850(2) 0.18416(17) 0.0662(7) Uani 1 1 d . . .
H15 H 1.0307 -0.2683 0.2038 0.079 Uiso 1 1 calc R . .
C16 C 0.96934(16) -0.0983(2) 0.21185(15) 0.0551(6) Uani 1 1 d . . .
H16 H 0.9277 -0.1248 0.2502 0.066 Uiso 1 1 calc R . .
C21 C 0.79631(13) 0.10907(17) 0.16344(12) 0.0383(5) Uani 1 1 d . . .
C22 C 0.78081(16) 0.0044(2) 0.11438(14) 0.0517(6) Uani 1 1 d . . .
H22 H 0.8272 -0.0547 0.1075 0.062 Uiso 1 1 calc R . .
C23 C 0.69957(18) -0.0156(2) 0.07549(15) 0.0621(7) Uani 1 1 d . . .
H23 H 0.6910 -0.0886 0.0443 0.075 Uiso 1 1 calc R . .
C24 C 0.63133(17) 0.0717(2) 0.08251(15) 0.0577(6) Uani 1 1 d . . .
H24 H 0.5767 0.0599 0.0551 0.069 Uiso 1 1 calc R . .
C25 C 0.64414(15) 0.1762(2) 0.13015(15) 0.0519(6) Uani 1 1 d . . .
H25 H 0.5979 0.2359 0.1356 0.062 Uiso 1 1 calc R . .
C26 C 0.72496(14) 0.19380(18) 0.17019(13) 0.0442(5) Uani 1 1 d . . .
H26 H 0.7320 0.2653 0.2030 0.053 Uiso 1 1 calc R . .
C31 C 0.90230(12) 0.36187(16) 0.16486(11) 0.0345(4) Uani 1 1 d . . .
C32 C 0.87720(13) 0.47875(17) 0.19512(12) 0.0373(5) Uani 1 1 d . . .
H32 H 0.8727 0.4906 0.2506 0.045 Uiso 1 1 calc R . .
C33 C 0.85887(14) 0.57766(18) 0.14342(12) 0.0415(5) Uani 1 1 d . . .
H33 H 0.8426 0.6567 0.1645 0.050 Uiso 1 1 calc R . .
C34 C 0.86384(14) 0.56334(18) 0.06155(12) 0.0414(5) Uani 1 1 d . . .
C35 C 0.88554(14) 0.44428(18) 0.03248(12) 0.0436(5) Uani 1 1 d . . .
H35 H 0.8881 0.4317 -0.0230 0.052 Uiso 1 1 calc R . .
C36 C 0.90357(14) 0.34354(18) 0.08305(12) 0.0410(5) Uani 1 1 d . . .
H36 H 0.9166 0.2633 0.0619 0.049 Uiso 1 1 calc R . .
C37 C 0.84502(17) 0.6737(2) 0.00672(14) 0.0546(6) Uani 1 1 d . . .
H37A H 0.9012 0.7125 -0.0088 0.082 Uiso 1 1 calc R . .
H37B H 0.8084 0.7354 0.0343 0.082 Uiso 1 1 calc R . .
H37C H 0.8134 0.6441 -0.0405 0.082 Uiso 1 1 calc R . .
C41 C 1.05271(13) 0.38871(17) 0.27671(12) 0.0365(5) Uani 1 1 d . . .
C42 C 1.08654(15) 0.4394(2) 0.34710(13) 0.0496(6) Uani 1 1 d . . .
H42 H 1.0642 0.4111 0.3963 0.059 Uiso 1 1 calc R . .
C43 C 1.15284(17) 0.5310(2) 0.34604(14) 0.0563(6) Uani 1 1 d . . .
H43 H 1.1738 0.5650 0.3946 0.068 Uiso 1 1 calc R . .
C44 C 1.18897(14) 0.57363(19) 0.27491(14) 0.0461(5) Uani 1 1 d . . .
C45 C 1.15791(13) 0.51942(18) 0.20535(13) 0.0415(5) Uani 1 1 d . . .
H45 H 1.1829 0.5444 0.1565 0.050 Uiso 1 1 calc R . .
C46 C 1.09069(13) 0.42904(17) 0.20539(12) 0.0388(5) Uani 1 1 d . . .
H46 H 1.0705 0.3945 0.1567 0.047 Uiso 1 1 calc R . .
C47 C 1.25908(17) 0.6762(2) 0.27403(16) 0.0647(7) Uani 1 1 d . . .
H47A H 1.3171 0.6395 0.2623 0.097 Uiso 1 1 calc R . .
H47B H 1.2615 0.7172 0.3258 0.097 Uiso 1 1 calc R . .
H47C H 1.2438 0.7381 0.2333 0.097 Uiso 1 1 calc R . .
C51 C 0.90209(13) 0.10405(18) 0.44666(12) 0.0403(5) Uani 1 1 d . . .
C52 C 0.92965(14) 0.1850(2) 0.50767(13) 0.0472(5) Uani 1 1 d . . .
H52 H 0.9577 0.2620 0.4951 0.057 Uiso 1 1 calc R . .
C53 C 0.91601(15) 0.1527(2) 0.58631(13) 0.0525(6) Uani 1 1 d . . .
H53 H 0.9331 0.2091 0.6271 0.063 Uiso 1 1 calc R . .
C54 C 0.87747(15) 0.0385(2) 0.60562(14) 0.0545(6) Uani 1 1 d . . .
H54 H 0.8696 0.0162 0.6595 0.065 Uiso 1 1 calc R . .
C55 C 0.85041(16) -0.0433(2) 0.54565(14) 0.0555(6) Uani 1 1 d . . .
H55 H 0.8243 -0.1215 0.5586 0.067 Uiso 1 1 calc R . .
C56 C 0.86199(15) -0.00970(19) 0.46685(13) 0.0472(5) Uani 1 1 d . . .
H56 H 0.8424 -0.0647 0.4262 0.057 Uiso 1 1 calc R . .


_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 N6 1.564(3) . ?
B1 N2 1.596(3) . ?
B1 C21 1.613(3) . ?
B1 C11 1.628(3) . ?
N2 C3 1.341(3) . ?
N2 C31 1.438(2) . ?
C3 N4 1.341(2) . ?
C3 C41 1.494(3) . ?
N4 C5 1.345(2) . ?
C5 N6 1.312(3) . ?
C5 C51 1.483(3) . ?
N6 H6 0.89(2) . ?
C11 C12 1.384(3) . ?
C11 C16 1.386(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.396(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C36 1.384(3) . ?
C31 C32 1.388(2) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.389(3) . ?
C34 C37 1.510(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.386(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9400 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9400 . ?
C44 C45 1.375(3) . ?
C44 C47 1.507(3) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C51 C56 1.387(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.377(3) . ?
C52 H52 0.9400 . ?
C53 C54 1.378(3) . ?
C53 H53 0.9400 . ?
C54 C55 1.383(3) . ?
C54 H54 0.9400 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?

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
N6 B1 N2 101.00(15) . . ?
N6 B1 C21 108.41(16) . . ?
N2 B1 C21 114.26(16) . . ?
N6 B1 C11 109.60(16) . . ?
N2 B1 C11 109.57(15) . . ?
C21 B1 C11 113.24(16) . . ?
C3 N2 C31 119.85(15) . . ?
C3 N2 B1 116.14(15) . . ?
C31 N2 B1 123.99(16) . . ?
N4 C3 N2 123.50(17) . . ?
N4 C3 C41 113.68(18) . . ?
N2 C3 C41 122.81(16) . . ?
C3 N4 C5 118.01(18) . . ?
N6 C5 N4 121.79(17) . . ?
N6 C5 C51 121.23(17) . . ?
N4 C5 C51 116.97(19) . . ?
C5 N6 B1 121.56(16) . . ?
C5 N6 H6 117.1(14) . . ?
B1 N6 H6 121.4(15) . . ?
C12 C11 C16 115.41(19) . . ?
C12 C11 B1 123.17(17) . . ?
C16 C11 B1 121.29(17) . . ?
C11 C12 C13 122.5(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.9(2) . . ?
C15 C16 H16 118.5 . . ?
C11 C16 H16 118.5 . . ?
C22 C21 C26 115.7(2) . . ?
C22 C21 B1 121.06(18) . . ?
C26 C21 B1 123.00(18) . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C36 C31 C32 119.47(17) . . ?
C36 C31 N2 121.44(16) . . ?
C32 C31 N2 119.08(17) . . ?
C33 C32 C31 119.82(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 121.72(18) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.48(18) . . ?
C33 C34 C37 120.48(18) . . ?
C35 C34 C37 122.04(19) . . ?
C36 C35 C34 121.83(18) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C31 C36 C35 119.52(17) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 117.57(18) . . ?
C42 C41 C3 119.67(17) . . ?
C46 C41 C3 122.54(18) . . ?
C43 C42 C41 120.97(19) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 117.47(19) . . ?
C45 C44 C47 121.4(2) . . ?
C43 C44 C47 121.1(2) . . ?
C44 C45 C46 121.74(19) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C56 C51 C52 118.70(19) . . ?
C56 C51 C5 121.62(19) . . ?
C52 C51 C5 119.67(18) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?

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
N6 B1 N2 C3 43.3(2) . . . . ?
C21 B1 N2 C3 159.41(15) . . . . ?
C11 B1 N2 C3 -72.3(2) . . . . ?
N6 B1 N2 C31 -135.18(16) . . . . ?
C21 B1 N2 C31 -19.0(2) . . . . ?
C11 B1 N2 C31 109.23(19) . . . . ?
C31 N2 C3 N4 154.90(16) . . . . ?
B1 N2 C3 N4 -23.6(2) . . . . ?
C31 N2 C3 C41 -26.6(2) . . . . ?
B1 N2 C3 C41 154.86(16) . . . . ?
N2 C3 N4 C5 -12.2(3) . . . . ?
C41 C3 N4 C5 169.23(15) . . . . ?
C3 N4 C5 N6 21.3(3) . . . . ?
C3 N4 C5 C51 -157.75(17) . . . . ?
N4 C5 N6 B1 7.5(3) . . . . ?
C51 C5 N6 B1 -173.48(17) . . . . ?
N2 B1 N6 C5 -36.7(2) . . . . ?
C21 B1 N6 C5 -157.10(16) . . . . ?
C11 B1 N6 C5 78.9(2) . . . . ?
N6 B1 C11 C12 -146.4(2) . . . . ?
N2 B1 C11 C12 -36.5(3) . . . . ?
C21 B1 C11 C12 92.4(2) . . . . ?
N6 B1 C11 C16 37.8(3) . . . . ?
N2 B1 C11 C16 147.8(2) . . . . ?
C21 B1 C11 C16 -83.3(2) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
B1 C11 C12 C13 -174.8(2) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
B1 C11 C16 C15 175.3(2) . . . . ?
N6 B1 C21 C22 -106.5(2) . . . . ?
N2 B1 C21 C22 141.73(18) . . . . ?
C11 B1 C21 C22 15.3(2) . . . . ?
N6 B1 C21 C26 67.6(2) . . . . ?
N2 B1 C21 C26 -44.2(2) . . . . ?
C11 B1 C21 C26 -170.56(17) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
B1 C21 C22 C23 173.7(2) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C22 C23 C24 C25 -1.9(4) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
B1 C21 C26 C25 -175.08(18) . . . . ?
C3 N2 C31 C36 132.51(19) . . . . ?
B1 N2 C31 C36 -49.1(2) . . . . ?
C3 N2 C31 C32 -47.3(2) . . . . ?
B1 N2 C31 C32 131.07(18) . . . . ?
C36 C31 C32 C33 -3.8(3) . . . . ?
N2 C31 C32 C33 176.04(17) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C32 C33 C34 C37 -178.92(19) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C37 C34 C35 C36 179.4(2) . . . . ?
C32 C31 C36 C35 4.2(3) . . . . ?
N2 C31 C36 C35 -175.61(18) . . . . ?
C34 C35 C36 C31 -1.7(3) . . . . ?
N4 C3 C41 C42 -24.7(2) . . . . ?
N2 C3 C41 C42 156.70(18) . . . . ?
N4 C3 C41 C46 149.77(18) . . . . ?
N2 C3 C41 C46 -28.8(3) . . . . ?
C46 C41 C42 C43 2.9(3) . . . . ?
C3 C41 C42 C43 177.6(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C42 C43 C44 C47 178.1(2) . . . . ?
C43 C44 C45 C46 2.4(3) . . . . ?
C47 C44 C45 C46 -177.1(2) . . . . ?
C44 C45 C46 C41 -0.7(3) . . . . ?
C42 C41 C46 C45 -1.9(3) . . . . ?
C3 C41 C46 C45 -176.50(18) . . . . ?
N6 C5 C51 C56 27.6(3) . . . . ?
N4 C5 C51 C56 -153.38(19) . . . . ?
N6 C5 C51 C52 -153.61(19) . . . . ?
N4 C5 C51 C52 25.5(3) . . . . ?
C56 C51 C52 C53 -0.8(3) . . . . ?
C5 C51 C52 C53 -179.71(19) . . . . ?
C51 C52 C53 C54 2.0(3) . . . . ?
C52 C53 C54 C55 -1.4(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C51 1.3(3) . . . . ?
C52 C51 C56 C55 -0.8(3) . . . . ?
C5 C51 C56 C55 178.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.840
_diffrn_reflns_theta_full        67.53
_diffrn_measured_fraction_theta_full 0.840
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_wue5386
_database_code_depnum_ccdc_archive 'CCDC 1011608'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 B N3 O'
_chemical_formula_weight         639.62

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.2640(6)
_cell_length_b                   10.5501(2)
_cell_length_c                   16.9777(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.091(1)
_cell_angle_gamma                90.00
_cell_volume                     7276.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7993
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD AEXPII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26763
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         26.30
_reflns_number_total             7286
_reflns_number_gt                4708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to Zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on all data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+15.8998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7286
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.14135(8) 0.7793(3) 0.0007(2) 0.0415(8) Uani 1 1 d . . .
N1 N 0.11198(5) 0.7610(2) 0.04964(14) 0.0404(6) Uani 1 1 d . . .
C2 C 0.11903(7) 0.7895(3) 0.12715(17) 0.0419(7) Uani 1 1 d . . .
N3 N 0.14632(6) 0.8543(2) 0.15921(14) 0.0440(6) Uani 1 1 d . . .
C4 C 0.16033(7) 0.9296(3) 0.11038(17) 0.0405(7) Uani 1 1 d . . .
N5 N 0.15430(6) 0.9164(2) 0.03060(14) 0.0418(6) Uani 1 1 d . . .
C11 C 0.07801(7) 0.7443(3) 0.01056(17) 0.0448(7) Uani 1 1 d . . .
C12 C 0.06778(8) 0.6314(3) -0.0284(2) 0.0525(8) Uani 1 1 d . . .
C13 C 0.03584(9) 0.6252(4) -0.0714(2) 0.0687(11) Uani 1 1 d . . .
H13 H 0.0287 0.5493 -0.0978 0.082 Uiso 1 1 calc R . .
C14 C 0.01426(9) 0.7257(4) -0.0768(2) 0.0735(12) Uani 1 1 d . . .
C15 C 0.02517(8) 0.8357(4) -0.0374(2) 0.0639(10) Uani 1 1 d . . .
H15 H 0.0107 0.9050 -0.0402 0.077 Uiso 1 1 calc R . .
C16 C 0.05676(7) 0.8481(3) 0.00632(19) 0.0491(8) Uani 1 1 d . . .
C17 C 0.08947(8) 0.5168(3) -0.0252(2) 0.0618(9) Uani 1 1 d . . .
H17A H 0.1124 0.5430 -0.0154 0.093 Uiso 1 1 calc R . .
H17B H 0.0847 0.4719 -0.0757 0.093 Uiso 1 1 calc R . .
H17C H 0.0854 0.4614 0.0177 0.093 Uiso 1 1 calc R . .
C18 C -0.02007(10) 0.7149(5) -0.1254(3) 0.117(2) Uani 1 1 d . . .
H18A H -0.0313 0.6432 -0.1065 0.176 Uiso 1 1 calc R . .
H18B H -0.0187 0.7026 -0.1813 0.176 Uiso 1 1 calc R . .
H18C H -0.0322 0.7919 -0.1195 0.176 Uiso 1 1 calc R . .
C19 C 0.06708(8) 0.9737(3) 0.0453(2) 0.0594(9) Uani 1 1 d . . .
H19A H 0.0515 1.0387 0.0232 0.089 Uiso 1 1 calc R . .
H19B H 0.0888 0.9959 0.0353 0.089 Uiso 1 1 calc R . .
H19C H 0.0676 0.9673 0.1025 0.089 Uiso 1 1 calc R . .
C21 C 0.09677(7) 0.7544(3) 0.18344(18) 0.0455(7) Uani 1 1 d . . .
C22 C 0.07792(8) 0.6436(3) 0.1754(2) 0.0542(8) Uani 1 1 d . . .
H22 H 0.0798 0.5862 0.1341 0.065 Uiso 1 1 calc R . .
C23 C 0.05666(9) 0.6174(3) 0.2270(2) 0.0614(9) Uani 1 1 d . . .
H23 H 0.0444 0.5418 0.2214 0.074 Uiso 1 1 calc R . .
C24 C 0.05319(8) 0.7015(3) 0.28712(19) 0.0534(8) Uani 1 1 d . . .
C25 C 0.07252(8) 0.8076(3) 0.2989(2) 0.0573(9) Uani 1 1 d . . .
H25 H 0.0710 0.8629 0.3415 0.069 Uiso 1 1 calc R . .
C26 C 0.09451(8) 0.8329(3) 0.24746(19) 0.0526(8) Uani 1 1 d . . .
H26 H 0.1081 0.9049 0.2564 0.063 Uiso 1 1 calc R . .
O27 O 0.03014(6) 0.6683(2) 0.33241(15) 0.0697(7) Uani 1 1 d . . .
C28 C 0.02295(12) 0.7564(5) 0.3897(3) 0.0972(16) Uani 1 1 d . . .
H28A H 0.0425 0.7708 0.4296 0.146 Uiso 1 1 calc R . .
H28B H 0.0056 0.7230 0.4155 0.146 Uiso 1 1 calc R . .
H28C H 0.0158 0.8358 0.3634 0.146 Uiso 1 1 calc R . .
C41 C 0.18356(7) 1.0265(3) 0.14993(17) 0.0417(7) Uani 1 1 d . . .
C42 C 0.17750(8) 1.0890(3) 0.21777(17) 0.0494(8) Uani 1 1 d . . .
H42 H 0.1580 1.0725 0.2376 0.059 Uiso 1 1 calc R . .
C43 C 0.20004(9) 1.1755(3) 0.25631(18) 0.0565(9) Uani 1 1 d . . .
H43 H 0.1953 1.2186 0.3014 0.068 Uiso 1 1 calc R . .
C44 C 0.22932(8) 1.2004(3) 0.23033(19) 0.0532(8) Uani 1 1 d . . .
C45 C 0.23504(8) 1.1389(3) 0.16200(19) 0.0537(8) Uani 1 1 d . . .
H45 H 0.2545 1.1558 0.1423 0.064 Uiso 1 1 calc R . .
C46 C 0.21259(7) 1.0529(3) 0.12219(18) 0.0478(7) Uani 1 1 d . . .
H46 H 0.2170 1.0122 0.0760 0.057 Uiso 1 1 calc R . .
C47 C 0.25358(10) 1.2935(4) 0.2740(2) 0.0742(11) Uani 1 1 d . . .
H47A H 0.2745 1.2517 0.2913 0.111 Uiso 1 1 calc R . .
H47B H 0.2454 1.3258 0.3203 0.111 Uiso 1 1 calc R . .
H47C H 0.2564 1.3632 0.2386 0.111 Uiso 1 1 calc R . .
C51 C 0.15808(7) 1.0244(3) -0.01848(17) 0.0403(7) Uani 1 1 d . . .
C52 C 0.14537(8) 1.1413(3) -0.00180(18) 0.0485(8) Uani 1 1 d . . .
H52 H 0.1341 1.1492 0.0415 0.058 Uiso 1 1 calc R . .
C53 C 0.14911(8) 1.2449(3) -0.0478(2) 0.0558(8) Uani 1 1 d . . .
H53 H 0.1404 1.3232 -0.0353 0.067 Uiso 1 1 calc R . .
C54 C 0.16545(8) 1.2373(3) -0.11280(19) 0.0521(8) Uani 1 1 d . . .
C55 C 0.17781(8) 1.1204(3) -0.12904(19) 0.0529(8) Uani 1 1 d . . .
H55 H 0.1890 1.1124 -0.1725 0.064 Uiso 1 1 calc R . .
C56 C 0.17422(8) 1.0144(3) -0.08314(17) 0.0473(7) Uani 1 1 d . . .
H56 H 0.1827 0.9359 -0.0959 0.057 Uiso 1 1 calc R . .
C57 C 0.16893(10) 1.3515(4) -0.1636(2) 0.0733(11) Uani 1 1 d . . .
H57A H 0.1843 1.4106 -0.1335 0.110 Uiso 1 1 calc R . .
H57B H 0.1477 1.3921 -0.1787 0.110 Uiso 1 1 calc R . .
H57C H 0.1770 1.3253 -0.2114 0.110 Uiso 1 1 calc R . .
C61 C 0.17053(7) 0.6776(3) 0.03207(17) 0.0432(7) Uani 1 1 d . . .
C62 C 0.20005(7) 0.6859(3) 0.00257(19) 0.0524(8) Uani 1 1 d . . .
H62 H 0.2026 0.7515 -0.0333 0.063 Uiso 1 1 calc R . .
C63 C 0.22565(8) 0.6010(4) 0.0241(2) 0.0647(10) Uani 1 1 d . . .
H63 H 0.2451 0.6096 0.0028 0.078 Uiso 1 1 calc R . .
C64 C 0.22281(9) 0.5039(4) 0.0767(3) 0.0743(11) Uani 1 1 d . . .
H64 H 0.2400 0.4451 0.0907 0.089 Uiso 1 1 calc R . .
C65 C 0.19434(9) 0.4943(4) 0.1084(2) 0.0713(11) Uani 1 1 d . . .
H65 H 0.1921 0.4295 0.1451 0.086 Uiso 1 1 calc R . .
C66 C 0.16907(8) 0.5799(3) 0.0863(2) 0.0559(8) Uani 1 1 d . . .
H66 H 0.1500 0.5718 0.1090 0.067 Uiso 1 1 calc R . .
C71 C 0.12751(7) 0.7715(3) -0.09425(17) 0.0421(7) Uani 1 1 d . . .
C72 C 0.10376(7) 0.8549(3) -0.13409(18) 0.0484(8) Uani 1 1 d . . .
H72 H 0.0969 0.9232 -0.1054 0.058 Uiso 1 1 calc R . .
C73 C 0.08993(8) 0.8411(3) -0.2140(2) 0.0585(9) Uani 1 1 d . . .
H73 H 0.0736 0.8978 -0.2380 0.070 Uiso 1 1 calc R . .
C74 C 0.10013(9) 0.7443(4) -0.2584(2) 0.0636(10) Uani 1 1 d . . .
H74 H 0.0910 0.7348 -0.3128 0.076 Uiso 1 1 calc R . .
C75 C 0.12380(9) 0.6622(4) -0.2221(2) 0.0648(10) Uani 1 1 d . . .
H75 H 0.1312 0.5964 -0.2519 0.078 Uiso 1 1 calc R . .
C76 C 0.13694(8) 0.6757(3) -0.14153(19) 0.0547(8) Uani 1 1 d . . .
H76 H 0.1530 0.6174 -0.1179 0.066 Uiso 1 1 calc R . .


_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 N5 1.595(4) . ?
B1 N1 1.597(4) . ?
B1 C71 1.615(4) . ?
B1 C61 1.631(4) . ?
N1 C2 1.331(3) . ?
N1 C11 1.453(3) . ?
C2 N3 1.348(4) . ?
C2 C21 1.484(4) . ?
N3 C4 1.349(4) . ?
C4 N5 1.341(3) . ?
C4 C41 1.479(4) . ?
N5 C51 1.436(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.500(4) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.375(5) . ?
C14 C18 1.514(5) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.509(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.383(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.368(5) . ?
C24 O27 1.369(4) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
O27 C28 1.414(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C41 C42 1.387(4) . ?
C41 C46 1.390(4) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.382(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.385(4) . ?
C44 C47 1.502(5) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C51 C56 1.384(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.368(4) . ?
C52 H52 0.9400 . ?
C53 C54 1.392(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.381(4) . ?
C54 C57 1.503(5) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C66 1.390(4) . ?
C61 C62 1.398(4) . ?
C62 C63 1.385(5) . ?
C62 H62 0.9400 . ?
C63 C64 1.377(5) . ?
C63 H63 0.9400 . ?
C64 C65 1.379(5) . ?
C64 H64 0.9400 . ?
C65 C66 1.381(4) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C71 C76 1.388(4) . ?
C71 C72 1.400(4) . ?
C72 C73 1.384(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.378(5) . ?
C73 H73 0.9400 . ?
C74 C75 1.369(5) . ?
C74 H74 0.9400 . ?
C75 C76 1.388(4) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?

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
N5 B1 N1 100.7(2) . . ?
N5 B1 C71 113.9(2) . . ?
N1 B1 C71 110.2(2) . . ?
N5 B1 C61 107.8(2) . . ?
N1 B1 C61 109.6(2) . . ?
C71 B1 C61 113.9(2) . . ?
C2 N1 C11 120.3(2) . . ?
C2 N1 B1 115.7(2) . . ?
C11 N1 B1 122.4(2) . . ?
N1 C2 N3 122.4(3) . . ?
N1 C2 C21 121.8(3) . . ?
N3 C2 C21 115.7(3) . . ?
C2 N3 C4 117.9(2) . . ?
N5 C4 N3 122.4(3) . . ?
N5 C4 C41 121.4(3) . . ?
N3 C4 C41 116.2(2) . . ?
C4 N5 C51 119.0(2) . . ?
C4 N5 B1 114.1(2) . . ?
C51 N5 B1 126.8(2) . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 N1 120.6(3) . . ?
C16 C11 N1 118.3(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 C17 122.9(3) . . ?
C13 C12 C17 119.1(3) . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C18 121.6(4) . . ?
C13 C14 C18 120.7(4) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C19 118.9(3) . . ?
C11 C16 C19 122.7(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C2 119.4(3) . . ?
C22 C21 C2 122.9(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 O27 124.8(3) . . ?
C25 C24 C23 120.1(3) . . ?
O27 C24 C23 115.1(3) . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.3(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 O27 C28 118.0(3) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 C4 120.6(3) . . ?
C46 C41 C4 120.9(3) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 117.7(3) . . ?
C43 C44 C47 120.7(3) . . ?
C45 C44 C47 121.5(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C56 C51 C52 118.7(3) . . ?
C56 C51 N5 121.1(3) . . ?
C52 C51 N5 120.2(3) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.7(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 117.2(3) . . ?
C55 C54 C57 121.7(3) . . ?
C53 C54 C57 121.1(3) . . ?
C54 C55 C56 121.9(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C55 119.9(3) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C66 C61 C62 115.2(3) . . ?
C66 C61 B1 126.1(3) . . ?
C62 C61 B1 118.8(3) . . ?
C63 C62 C61 122.5(3) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 118.8(3) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 123.1(3) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C76 C71 C72 115.0(3) . . ?
C76 C71 B1 121.9(3) . . ?
C72 C71 B1 123.0(3) . . ?
C73 C72 C71 122.7(3) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 123.0(3) . . ?
C71 C76 H76 118.5 . . ?
C75 C76 H76 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
N5 B1 N1 C2 -47.0(3) . . . . ?
C71 B1 N1 C2 -167.6(2) . . . . ?
C61 B1 N1 C2 66.4(3) . . . . ?
N5 B1 N1 C11 118.8(3) . . . . ?
C71 B1 N1 C11 -1.8(4) . . . . ?
C61 B1 N1 C11 -127.8(3) . . . . ?
C11 N1 C2 N3 -152.5(3) . . . . ?
B1 N1 C2 N3 13.6(4) . . . . ?
C11 N1 C2 C21 25.9(4) . . . . ?
B1 N1 C2 C21 -167.9(3) . . . . ?
N1 C2 N3 C4 23.9(4) . . . . ?
C21 C2 N3 C4 -154.7(3) . . . . ?
C2 N3 C4 N5 -19.0(4) . . . . ?
C2 N3 C4 C41 162.5(3) . . . . ?
N3 C4 N5 C51 154.4(3) . . . . ?
C41 C4 N5 C51 -27.2(4) . . . . ?
N3 C4 N5 B1 -22.2(4) . . . . ?
C41 C4 N5 B1 156.2(3) . . . . ?
N1 B1 N5 C4 50.8(3) . . . . ?
C71 B1 N5 C4 168.8(2) . . . . ?
C61 B1 N5 C4 -63.9(3) . . . . ?
N1 B1 N5 C51 -125.4(3) . . . . ?
C71 B1 N5 C51 -7.5(4) . . . . ?
C61 B1 N5 C51 119.8(3) . . . . ?
C2 N1 C11 C12 -122.7(3) . . . . ?
B1 N1 C11 C12 72.1(4) . . . . ?
C2 N1 C11 C16 63.5(4) . . . . ?
B1 N1 C11 C16 -101.7(3) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
N1 C11 C12 C13 -173.8(3) . . . . ?
C16 C11 C12 C17 -179.4(3) . . . . ?
N1 C11 C12 C17 6.9(5) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C17 C12 C13 C14 179.4(4) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C12 C13 C14 C18 179.0(4) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C18 C14 C15 C16 -178.9(4) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C14 C15 C16 C19 177.9(4) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
N1 C11 C16 C15 174.1(3) . . . . ?
C12 C11 C16 C19 -178.0(3) . . . . ?
N1 C11 C16 C19 -4.2(5) . . . . ?
N1 C2 C21 C26 -146.9(3) . . . . ?
N3 C2 C21 C26 31.7(4) . . . . ?
N1 C2 C21 C22 33.8(4) . . . . ?
N3 C2 C21 C22 -147.7(3) . . . . ?
C26 C21 C22 C23 3.3(5) . . . . ?
C2 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C25 -4.3(6) . . . . ?
C22 C23 C24 O27 177.0(3) . . . . ?
O27 C24 C25 C26 -178.3(3) . . . . ?
C23 C24 C25 C26 3.1(5) . . . . ?
C22 C21 C26 C25 -4.5(5) . . . . ?
C2 C21 C26 C25 176.1(3) . . . . ?
C24 C25 C26 C21 1.4(5) . . . . ?
C25 C24 O27 C28 7.6(5) . . . . ?
C23 C24 O27 C28 -173.7(4) . . . . ?
N5 C4 C41 C42 144.0(3) . . . . ?
N3 C4 C41 C42 -37.5(4) . . . . ?
N5 C4 C41 C46 -38.8(4) . . . . ?
N3 C4 C41 C46 139.7(3) . . . . ?
C46 C41 C42 C43 0.0(5) . . . . ?
C4 C41 C42 C43 177.3(3) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C42 C43 C44 C45 2.3(5) . . . . ?
C42 C43 C44 C47 -179.1(3) . . . . ?
C43 C44 C45 C46 -1.6(5) . . . . ?
C47 C44 C45 C46 179.9(3) . . . . ?
C44 C45 C46 C41 0.2(5) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C4 C41 C46 C45 -176.6(3) . . . . ?
C4 N5 C51 C56 134.9(3) . . . . ?
B1 N5 C51 C56 -49.0(4) . . . . ?
C4 N5 C51 C52 -45.3(4) . . . . ?
B1 N5 C51 C52 130.8(3) . . . . ?
C56 C51 C52 C53 -0.8(5) . . . . ?
N5 C51 C52 C53 179.4(3) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C52 C53 C54 C57 179.1(3) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C57 C54 C55 C56 -179.0(3) . . . . ?
C52 C51 C56 C55 0.9(4) . . . . ?
N5 C51 C56 C55 -179.4(3) . . . . ?
C54 C55 C56 C51 -0.5(5) . . . . ?
N5 B1 C61 C66 115.6(3) . . . . ?
N1 B1 C61 C66 6.8(4) . . . . ?
C71 B1 C61 C66 -117.1(3) . . . . ?
N5 B1 C61 C62 -64.9(3) . . . . ?
N1 B1 C61 C62 -173.7(3) . . . . ?
C71 B1 C61 C62 62.4(4) . . . . ?
C66 C61 C62 C63 1.6(5) . . . . ?
B1 C61 C62 C63 -177.9(3) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C62 C63 C64 C65 -1.2(6) . . . . ?
C63 C64 C65 C66 1.1(6) . . . . ?
C64 C65 C66 C61 0.4(6) . . . . ?
C62 C61 C66 C65 -1.7(5) . . . . ?
B1 C61 C66 C65 177.8(3) . . . . ?
N5 B1 C71 C76 131.9(3) . . . . ?
N1 B1 C71 C76 -115.8(3) . . . . ?
C61 B1 C71 C76 7.8(4) . . . . ?
N5 B1 C71 C72 -52.2(4) . . . . ?
N1 B1 C71 C72 60.1(4) . . . . ?
C61 B1 C71 C72 -176.3(3) . . . . ?
C76 C71 C72 C73 1.9(5) . . . . ?
B1 C71 C72 C73 -174.3(3) . . . . ?
C71 C72 C73 C74 -1.9(5) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 0.8(6) . . . . ?
C72 C71 C76 C75 -0.5(5) . . . . ?
B1 C71 C76 C75 175.7(3) . . . . ?
C74 C75 C76 C71 -0.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_wue6564
_database_code_depnum_ccdc_archive 'CCDC 1011609'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H65 B2 N7'
_chemical_formula_weight         1097.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1756(3)
_cell_length_b                   10.4129(2)
_cell_length_c                   30.5970(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9060(10)
_cell_angle_gamma                90.00
_cell_volume                     6065.09(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15562
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80106
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         28.24
_reflns_number_total             14872
_reflns_number_gt                10287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+3.5360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14872
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.17762(8) 0.58417(16) 0.36294(5) 0.0344(3) Uani 1 1 d . . .
C2 C 0.18762(10) 0.54336(19) 0.32281(6) 0.0339(4) Uani 1 1 d . . .
N3 N 0.13690(8) 0.49038(17) 0.29459(5) 0.0371(4) Uani 1 1 d . . .
C4 C 0.06959(10) 0.50610(19) 0.30256(6) 0.0355(4) Uani 1 1 d . . .
N5 N 0.05135(8) 0.54072(17) 0.34132(5) 0.0361(4) Uani 1 1 d . . .
B6 B 0.11056(11) 0.5268(2) 0.38264(6) 0.0366(5) Uani 1 1 d . . .
C7 C 0.25823(9) 0.54747(19) 0.30659(6) 0.0334(4) Uani 1 1 d . . .
C8 C 0.31743(10) 0.50554(19) 0.33334(6) 0.0377(4) Uani 1 1 d . . .
H8 H 0.3142 0.4848 0.3629 0.045 Uiso 1 1 calc R . .
C9 C 0.38114(10) 0.4941(2) 0.31686(6) 0.0390(4) Uani 1 1 d . . .
H9 H 0.4207 0.4633 0.3350 0.047 Uiso 1 1 calc R . .
C10 C 0.38676(10) 0.52784(19) 0.27372(6) 0.0372(4) Uani 1 1 d . . .
H10 H 0.4300 0.5185 0.2624 0.045 Uiso 1 1 calc R . .
C11 C 0.32885(9) 0.57542(18) 0.24702(5) 0.0319(4) Uani 1 1 d . . .
C12 C 0.26422(10) 0.58229(18) 0.26332(6) 0.0336(4) Uani 1 1 d . . .
H12 H 0.2244 0.6107 0.2450 0.040 Uiso 1 1 calc R . .
C13 C 0.33768(9) 0.61124(19) 0.20052(6) 0.0329(4) Uani 1 1 d . . .
N14 N 0.31764(8) 0.72327(16) 0.18289(5) 0.0342(3) Uani 1 1 d . . .
B15 B 0.31465(11) 0.7310(2) 0.13027(7) 0.0364(5) Uani 1 1 d . . .
N16 N 0.38783(8) 0.66515(16) 0.12323(5) 0.0342(3) Uani 1 1 d . . .
C17 C 0.39992(9) 0.55326(19) 0.14380(6) 0.0333(4) Uani 1 1 d . . .
N18 N 0.36853(8) 0.51870(15) 0.17889(5) 0.0348(3) Uani 1 1 d . . .
C21 C 0.22469(9) 0.67488(19) 0.38633(6) 0.0346(4) Uani 1 1 d . . .
C22 C 0.24640(11) 0.6570(2) 0.43095(6) 0.0422(5) Uani 1 1 d . . .
H22 H 0.2332 0.5824 0.4452 0.051 Uiso 1 1 calc R . .
C23 C 0.28735(11) 0.7489(2) 0.45430(6) 0.0480(5) Uani 1 1 d . . .
H23 H 0.3012 0.7361 0.4845 0.058 Uiso 1 1 calc R . .
C24 C 0.30858(11) 0.8594(2) 0.43446(6) 0.0426(5) Uani 1 1 d . . .
C25 C 0.28767(11) 0.8749(2) 0.38962(6) 0.0421(5) Uani 1 1 d . . .
H25 H 0.3023 0.9480 0.3751 0.051 Uiso 1 1 calc R . .
C26 C 0.24570(10) 0.7845(2) 0.36594(6) 0.0378(4) Uani 1 1 d . . .
H26 H 0.2314 0.7977 0.3358 0.045 Uiso 1 1 calc R . .
C27 C 0.35221(13) 0.9604(2) 0.46056(8) 0.0564(6) Uani 1 1 d . . .
H27A H 0.3217 1.0159 0.4752 0.085 Uiso 1 1 calc R . .
H27B H 0.3771 1.0112 0.4408 0.085 Uiso 1 1 calc R . .
H27C H 0.3858 0.9191 0.4823 0.085 Uiso 1 1 calc R . .
C31 C 0.12456(11) 0.3768(2) 0.39402(6) 0.0404(4) Uani 1 1 d . . .
C32 C 0.19183(13) 0.3246(2) 0.40229(8) 0.0575(6) Uani 1 1 d . . .
H32 H 0.2305 0.3774 0.3986 0.069 Uiso 1 1 calc R . .
C33 C 0.20440(15) 0.1989(3) 0.41567(9) 0.0685(7) Uani 1 1 d . . .
H33 H 0.2508 0.1682 0.4205 0.082 Uiso 1 1 calc R . .
C34 C 0.14968(15) 0.1186(3) 0.42198(8) 0.0612(6) Uani 1 1 d . . .
H34 H 0.1580 0.0334 0.4314 0.073 Uiso 1 1 calc R . .
C35 C 0.08248(15) 0.1662(2) 0.41423(8) 0.0605(6) Uani 1 1 d . . .
H35 H 0.0443 0.1133 0.4187 0.073 Uiso 1 1 calc R . .
C36 C 0.07051(13) 0.2913(2) 0.39988(8) 0.0538(6) Uani 1 1 d . . .
H36 H 0.0238 0.3199 0.3938 0.065 Uiso 1 1 calc R . .
C41 C 0.09038(10) 0.6095(2) 0.42401(6) 0.0390(4) Uani 1 1 d . . .
C42 C 0.08749(12) 0.5535(2) 0.46524(6) 0.0508(6) Uani 1 1 d . . .
H42 H 0.0972 0.4654 0.4688 0.061 Uiso 1 1 calc R . .
C43 C 0.07080(16) 0.6237(3) 0.50093(8) 0.0723(8) Uani 1 1 d . . .
H43 H 0.0694 0.5832 0.5283 0.087 Uiso 1 1 calc R . .
C44 C 0.05629(18) 0.7522(3) 0.49653(9) 0.0823(10) Uani 1 1 d . . .
H44 H 0.0450 0.8001 0.5208 0.099 Uiso 1 1 calc R . .
C45 C 0.05838(15) 0.8106(3) 0.45633(9) 0.0689(8) Uani 1 1 d . . .
H45 H 0.0481 0.8986 0.4530 0.083 Uiso 1 1 calc R . .
C46 C 0.07551(12) 0.7403(2) 0.42079(7) 0.0498(5) Uani 1 1 d . . .
H46 H 0.0772 0.7819 0.3937 0.060 Uiso 1 1 calc R . .
C51 C -0.01693(10) 0.5979(2) 0.34364(6) 0.0381(4) Uani 1 1 d . . .
C52 C -0.05915(11) 0.5586(2) 0.37484(7) 0.0470(5) Uani 1 1 d . . .
H52 H -0.0441 0.4926 0.3947 0.056 Uiso 1 1 calc R . .
C53 C -0.12382(11) 0.6172(3) 0.37659(8) 0.0536(6) Uani 1 1 d . . .
H53 H -0.1523 0.5892 0.3977 0.064 Uiso 1 1 calc R . .
C54 C -0.14746(11) 0.7150(2) 0.34836(8) 0.0491(5) Uani 1 1 d . . .
C55 C -0.10438(11) 0.7546(2) 0.31782(8) 0.0485(5) Uani 1 1 d . . .
H55 H -0.1192 0.8215 0.2982 0.058 Uiso 1 1 calc R . .
C56 C -0.03975(11) 0.6973(2) 0.31560(7) 0.0435(5) Uani 1 1 d . . .
H56 H -0.0111 0.7263 0.2948 0.052 Uiso 1 1 calc R . .
C57 C -0.21941(12) 0.7725(3) 0.34920(10) 0.0692(7) Uani 1 1 d . . .
H57A H -0.2281 0.8357 0.3259 0.104 Uiso 1 1 calc R . .
H57B H -0.2219 0.8136 0.3774 0.104 Uiso 1 1 calc R . .
H57C H -0.2546 0.7053 0.3448 0.104 Uiso 1 1 calc R . .
C61 C 0.01621(10) 0.4820(2) 0.26403(6) 0.0395(4) Uani 1 1 d . . .
C62 C -0.04114(11) 0.4034(2) 0.26743(7) 0.0473(5) Uani 1 1 d . . .
H62 H -0.0467 0.3638 0.2944 0.057 Uiso 1 1 calc R . .
C63 C -0.09036(12) 0.3829(3) 0.23110(8) 0.0593(7) Uani 1 1 d . . .
H63 H -0.1285 0.3275 0.2333 0.071 Uiso 1 1 calc R . .
C64 C -0.08371(13) 0.4433(3) 0.19199(9) 0.0670(8) Uani 1 1 d . . .
H64 H -0.1181 0.4317 0.1677 0.080 Uiso 1 1 calc R . .
C65 C -0.02639(14) 0.5211(3) 0.18821(8) 0.0643(7) Uani 1 1 d . . .
H65 H -0.0219 0.5626 0.1614 0.077 Uiso 1 1 calc R . .
C66 C 0.02435(12) 0.5382(2) 0.22385(7) 0.0498(5) Uani 1 1 d . . .
H66 H 0.0644 0.5879 0.2208 0.060 Uiso 1 1 calc R . .
C71 C 0.30052(10) 0.82842(19) 0.21024(6) 0.0348(4) Uani 1 1 d . . .
C72 C 0.34538(11) 0.8624(2) 0.24752(6) 0.0402(4) Uani 1 1 d . . .
H72 H 0.3881 0.8184 0.2544 0.048 Uiso 1 1 calc R . .
C73 C 0.32766(12) 0.9604(2) 0.27456(7) 0.0456(5) Uani 1 1 d . . .
H73 H 0.3582 0.9810 0.3000 0.055 Uiso 1 1 calc R . .
C74 C 0.26568(12) 1.0289(2) 0.26491(7) 0.0469(5) Uani 1 1 d . . .
C75 C 0.22274(12) 0.9973(2) 0.22676(7) 0.0472(5) Uani 1 1 d . . .
H75 H 0.1810 1.0438 0.2192 0.057 Uiso 1 1 calc R . .
C76 C 0.23965(11) 0.8990(2) 0.19946(6) 0.0411(5) Uani 1 1 d . . .
H76 H 0.2098 0.8802 0.1736 0.049 Uiso 1 1 calc R . .
C77 C 0.24601(16) 1.1370(3) 0.29434(9) 0.0677(7) Uani 1 1 d . . .
H77A H 0.2260 1.2075 0.2763 0.101 Uiso 1 1 calc R . .
H77B H 0.2876 1.1664 0.3128 0.101 Uiso 1 1 calc R . .
H77C H 0.2118 1.1061 0.3128 0.101 Uiso 1 1 calc R . .
C81 C 0.25127(10) 0.6397(2) 0.10864(6) 0.0405(4) Uani 1 1 d . . .
C82 C 0.18886(11) 0.6219(2) 0.12736(8) 0.0522(5) Uani 1 1 d . . .
H82 H 0.1840 0.6612 0.1545 0.063 Uiso 1 1 calc R . .
C83 C 0.13377(13) 0.5480(3) 0.10713(9) 0.0671(7) Uani 1 1 d . . .
H83 H 0.0927 0.5380 0.1207 0.081 Uiso 1 1 calc R . .
C84 C 0.13904(14) 0.4897(3) 0.06752(10) 0.0719(8) Uani 1 1 d . . .
H84 H 0.1017 0.4399 0.0539 0.086 Uiso 1 1 calc R . .
C85 C 0.19959(15) 0.5047(3) 0.04792(8) 0.0699(8) Uani 1 1 d . . .
H85 H 0.2039 0.4650 0.0208 0.084 Uiso 1 1 calc R . .
C86 C 0.25411(12) 0.5787(2) 0.06838(7) 0.0523(6) Uani 1 1 d . . .
H86 H 0.2949 0.5882 0.0544 0.063 Uiso 1 1 calc R . .
C91 C 0.31210(11) 0.8756(2) 0.11147(6) 0.0400(4) Uani 1 1 d . . .
C92 C 0.26398(12) 0.9114(2) 0.07581(7) 0.0488(5) Uani 1 1 d . . .
H92 H 0.2285 0.8533 0.0650 0.059 Uiso 1 1 calc R . .
C93 C 0.26694(15) 1.0307(3) 0.05566(8) 0.0626(7) Uani 1 1 d . . .
H93 H 0.2342 1.0518 0.0313 0.075 Uiso 1 1 calc R . .
C94 C 0.31752(17) 1.1175(3) 0.07130(9) 0.0714(8) Uani 1 1 d . . .
H94 H 0.3195 1.1982 0.0577 0.086 Uiso 1 1 calc R . .
C95 C 0.36578(15) 1.0862(3) 0.10715(9) 0.0637(7) Uani 1 1 d . . .
H95 H 0.4004 1.1458 0.1181 0.076 Uiso 1 1 calc R . .
C96 C 0.36276(12) 0.9663(2) 0.12679(7) 0.0488(5) Uani 1 1 d . . .
H96 H 0.3957 0.9458 0.1510 0.059 Uiso 1 1 calc R . .
C101 C 0.44166(10) 0.71848(19) 0.09957(6) 0.0347(4) Uani 1 1 d . . .
C102 C 0.51094(10) 0.7184(2) 0.11877(6) 0.0387(4) Uani 1 1 d . . .
H102 H 0.5224 0.6847 0.1472 0.046 Uiso 1 1 calc R . .
C103 C 0.56341(11) 0.7680(2) 0.09605(7) 0.0443(5) Uani 1 1 d . . .
H103 H 0.6103 0.7652 0.1091 0.053 Uiso 1 1 calc R . .
C104 C 0.54809(12) 0.8216(2) 0.05451(7) 0.0455(5) Uani 1 1 d . . .
C105 C 0.47856(12) 0.8232(2) 0.03637(6) 0.0452(5) Uani 1 1 d . . .
H105 H 0.4668 0.8598 0.0084 0.054 Uiso 1 1 calc R . .
C106 C 0.42528(11) 0.7722(2) 0.05829(6) 0.0409(5) Uani 1 1 d . . .
H106 H 0.3784 0.7742 0.0451 0.049 Uiso 1 1 calc R . .
C107 C 0.60566(14) 0.8772(3) 0.03064(9) 0.0683(7) Uani 1 1 d . . .
H10A H 0.5872 0.8956 0.0004 0.102 Uiso 1 1 calc R . .
H10B H 0.6438 0.8159 0.0311 0.102 Uiso 1 1 calc R . .
H10C H 0.6229 0.9559 0.0451 0.102 Uiso 1 1 calc R . .
C111 C 0.44853(10) 0.45602(19) 0.12855(6) 0.0368(4) Uani 1 1 d . . .
C112 C 0.49544(11) 0.3903(2) 0.15837(7) 0.0426(5) Uani 1 1 d . . .
H112 H 0.4979 0.4089 0.1886 0.051 Uiso 1 1 calc R . .
C113 C 0.53871(12) 0.2973(2) 0.14389(8) 0.0531(6) Uani 1 1 d . . .
H113 H 0.5714 0.2545 0.1642 0.064 Uiso 1 1 calc R . .
C114 C 0.53413(13) 0.2670(2) 0.09989(9) 0.0577(6) Uani 1 1 d . . .
H114 H 0.5631 0.2026 0.0903 0.069 Uiso 1 1 calc R . .
C115 C 0.48702(13) 0.3309(2) 0.06986(8) 0.0558(6) Uani 1 1 d . . .
H115 H 0.4840 0.3101 0.0398 0.067 Uiso 1 1 calc R . .
C116 C 0.44442(12) 0.4253(2) 0.08393(7) 0.0463(5) Uani 1 1 d . . .
H116 H 0.4125 0.4690 0.0634 0.056 Uiso 1 1 calc R . .
C122 C 0.44373(14) 0.2153(3) 0.24798(8) 0.0568(6) Uani 1 1 d . . .
N121 N 0.49415(13) 0.2106(3) 0.27105(8) 0.0845(8) Uani 1 1 d . . .
C123 C 0.37893(15) 0.2228(3) 0.21887(9) 0.0724(8) Uani 1 1 d . . .
H12A H 0.3402 0.2374 0.2360 0.109 Uiso 1 1 calc R . .
H12B H 0.3714 0.1429 0.2027 0.109 Uiso 1 1 calc R . .
H12C H 0.3815 0.2931 0.1983 0.109 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.335(2) . ?
N1 C21 1.437(2) . ?
N1 B6 1.600(3) . ?
C2 N3 1.339(2) . ?
C2 C7 1.498(2) . ?
N3 C4 1.352(2) . ?
C4 N5 1.326(2) . ?
C4 C61 1.487(3) . ?
N5 C51 1.448(2) . ?
N5 B6 1.601(3) . ?
B6 C41 1.616(3) . ?
B6 C31 1.616(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.391(2) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.392(2) . ?
C11 C13 1.500(2) . ?
C12 H12 0.9400 . ?
C13 N14 1.323(2) . ?
C13 N18 1.346(2) . ?
N14 C71 1.440(2) . ?
N14 B15 1.606(2) . ?
B15 N16 1.599(3) . ?
B15 C91 1.611(3) . ?
B15 C81 1.620(3) . ?
N16 C17 1.331(2) . ?
N16 C101 1.441(2) . ?
C17 N18 1.341(2) . ?
C17 C111 1.489(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.392(3) . ?
C24 C27 1.511(3) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C31 C36 1.394(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.392(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.383(3) . ?
C42 H42 0.9400 . ?
C43 C44 1.369(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C56 1.381(3) . ?
C51 C52 1.386(3) . ?
C52 C53 1.389(3) . ?
C52 H52 0.9400 . ?
C53 C54 1.377(3) . ?
C53 H53 0.9400 . ?
C54 C55 1.382(3) . ?
C54 C57 1.507(3) . ?
C55 C56 1.385(3) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.385(3) . ?
C61 C66 1.387(3) . ?
C62 C63 1.385(3) . ?
C62 H62 0.9400 . ?
C63 C64 1.371(4) . ?
C63 H63 0.9400 . ?
C64 C65 1.382(4) . ?
C64 H64 0.9400 . ?
C65 C66 1.383(3) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C71 C76 1.385(3) . ?
C71 C72 1.389(3) . ?
C72 C73 1.382(3) . ?
C72 H72 0.9400 . ?
C73 C74 1.387(3) . ?
C73 H73 0.9400 . ?
C74 C75 1.385(3) . ?
C74 C77 1.517(3) . ?
C75 C76 1.384(3) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.393(3) . ?
C81 C82 1.400(3) . ?
C82 C83 1.391(3) . ?
C82 H82 0.9400 . ?
C83 C84 1.370(4) . ?
C83 H83 0.9400 . ?
C84 C85 1.378(4) . ?
C84 H84 0.9400 . ?
C85 C86 1.386(3) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
C91 C92 1.393(3) . ?
C91 C96 1.395(3) . ?
C92 C93 1.391(3) . ?
C92 H92 0.9400 . ?
C93 C94 1.369(4) . ?
C93 H93 0.9400 . ?
C94 C95 1.386(4) . ?
C94 H94 0.9400 . ?
C95 C96 1.390(3) . ?
C95 H95 0.9400 . ?
C96 H96 0.9400 . ?
C101 C106 1.382(3) . ?
C101 C102 1.386(3) . ?
C102 C103 1.390(3) . ?
C102 H102 0.9400 . ?
C103 C104 1.387(3) . ?
C103 H103 0.9400 . ?
C104 C105 1.381(3) . ?
C104 C107 1.510(3) . ?
C105 C106 1.393(3) . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C107 H10C 0.9700 . ?
C111 C112 1.383(3) . ?
C111 C116 1.395(3) . ?
C112 C113 1.383(3) . ?
C112 H112 0.9400 . ?
C113 C114 1.375(3) . ?
C113 H113 0.9400 . ?
C114 C115 1.380(4) . ?
C114 H114 0.9400 . ?
C115 C116 1.379(3) . ?
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
C122 N121 1.128(3) . ?
C122 C123 1.441(4) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C123 H12C 0.9700 . ?

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 N1 C21 121.10(15) . . ?
C2 N1 B6 116.02(15) . . ?
C21 N1 B6 122.88(14) . . ?
N1 C2 N3 123.41(16) . . ?
N1 C2 C7 122.09(16) . . ?
N3 C2 C7 114.43(15) . . ?
C2 N3 C4 117.95(16) . . ?
N5 C4 N3 123.68(17) . . ?
N5 C4 C61 121.64(17) . . ?
N3 C4 C61 114.68(15) . . ?
C4 N5 C51 119.53(16) . . ?
C4 N5 B6 116.32(15) . . ?
C51 N5 B6 123.93(14) . . ?
N1 B6 N5 101.21(13) . . ?
N1 B6 C41 112.04(16) . . ?
N5 B6 C41 110.88(16) . . ?
N1 B6 C31 108.77(16) . . ?
N5 B6 C31 109.95(16) . . ?
C41 B6 C31 113.32(16) . . ?
C8 C7 C12 119.23(16) . . ?
C8 C7 C2 120.24(16) . . ?
C12 C7 C2 120.28(16) . . ?
C9 C8 C7 120.57(17) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.01(18) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.25(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.40(16) . . ?
C10 C11 C13 118.25(15) . . ?
C12 C11 C13 122.27(16) . . ?
C7 C12 C11 120.43(17) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N14 C13 N18 123.67(16) . . ?
N14 C13 C11 123.07(16) . . ?
N18 C13 C11 113.26(16) . . ?
C13 N14 C71 120.59(15) . . ?
C13 N14 B15 115.24(15) . . ?
C71 N14 B15 124.17(15) . . ?
N16 B15 N14 100.80(14) . . ?
N16 B15 C91 110.00(15) . . ?
N14 B15 C91 113.61(16) . . ?
N16 B15 C81 108.72(17) . . ?
N14 B15 C81 108.34(15) . . ?
C91 B15 C81 114.44(16) . . ?
C17 N16 C101 118.69(16) . . ?
C17 N16 B15 114.65(15) . . ?
C101 N16 B15 126.55(16) . . ?
N16 C17 N18 122.94(17) . . ?
N16 C17 C111 121.80(15) . . ?
N18 C17 C111 115.25(17) . . ?
C17 N18 C13 117.88(16) . . ?
C26 C21 C22 118.95(18) . . ?
C26 C21 N1 121.14(16) . . ?
C22 C21 N1 119.80(17) . . ?
C23 C22 C21 119.95(19) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.85(18) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 117.60(19) . . ?
C23 C24 C27 121.33(19) . . ?
C25 C24 C27 121.1(2) . . ?
C26 C25 C24 121.17(19) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C21 C26 C25 120.46(17) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 114.5(2) . . ?
C36 C31 B6 122.5(2) . . ?
C32 C31 B6 122.79(19) . . ?
C33 C32 C31 123.1(2) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 122.9(2) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C46 C41 C42 116.2(2) . . ?
C46 C41 B6 122.15(18) . . ?
C42 C41 B6 121.6(2) . . ?
C43 C42 C41 122.0(2) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(2) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.9(2) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C56 C51 C52 118.79(19) . . ?
C56 C51 N5 119.91(17) . . ?
C52 C51 N5 121.25(19) . . ?
C51 C52 C53 119.7(2) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 121.9(2) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 117.8(2) . . ?
C53 C54 C57 121.1(2) . . ?
C55 C54 C57 121.1(2) . . ?
C54 C55 C56 121.1(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 120.73(19) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 119.40(19) . . ?
C62 C61 C4 121.15(18) . . ?
C66 C61 C4 119.45(19) . . ?
C61 C62 C63 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.0(2) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.1(2) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C76 C71 C72 118.76(18) . . ?
C76 C71 N14 120.63(17) . . ?
C72 C71 N14 120.60(17) . . ?
C73 C72 C71 120.47(19) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 121.2(2) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 117.67(19) . . ?
C75 C74 C77 120.8(2) . . ?
C73 C74 C77 121.5(2) . . ?
C76 C75 C74 121.7(2) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C71 120.03(19) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C81 C82 115.3(2) . . ?
C86 C81 B15 121.43(18) . . ?
C82 C81 B15 123.14(19) . . ?
C83 C82 C81 122.1(2) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C84 C83 C82 120.4(2) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 119.3(2) . . ?
C83 C84 H84 120.3 . . ?
C85 C84 H84 120.3 . . ?
C84 C85 C86 119.7(3) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C81 123.0(2) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
C92 C91 C96 116.8(2) . . ?
C92 C91 B15 121.3(2) . . ?
C96 C91 B15 121.55(18) . . ?
C93 C92 C91 121.9(2) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C94 C93 C92 120.0(2) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 119.9(2) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 119.7(3) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C95 C96 C91 121.8(2) . . ?
C95 C96 H96 119.1 . . ?
C91 C96 H96 119.1 . . ?
C106 C101 C102 119.24(17) . . ?
C106 C101 N16 121.12(17) . . ?
C102 C101 N16 119.63(16) . . ?
C101 C102 C103 120.14(18) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 121.5(2) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C105 C104 C103 117.44(18) . . ?
C105 C104 C107 121.8(2) . . ?
C103 C104 C107 120.7(2) . . ?
C104 C105 C106 122.03(19) . . ?
C104 C105 H105 119.0 . . ?
C106 C105 H105 119.0 . . ?
C101 C106 C105 119.66(19) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C112 C111 C116 119.19(19) . . ?
C112 C111 C17 120.77(17) . . ?
C116 C111 C17 119.94(18) . . ?
C113 C112 C111 120.2(2) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.3(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 120.0(2) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.1(2) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.2(2) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
N121 C122 C123 179.2(3) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?

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
C21 N1 C2 N3 -160.00(18) . . . . ?
B6 N1 C2 N3 19.6(3) . . . . ?
C21 N1 C2 C7 23.1(3) . . . . ?
B6 N1 C2 C7 -157.23(17) . . . . ?
N1 C2 N3 C4 16.1(3) . . . . ?
C7 C2 N3 C4 -166.86(17) . . . . ?
C2 N3 C4 N5 -18.0(3) . . . . ?
C2 N3 C4 C61 161.76(17) . . . . ?
N3 C4 N5 C51 158.53(19) . . . . ?
C61 C4 N5 C51 -21.2(3) . . . . ?
N3 C4 N5 B6 -16.3(3) . . . . ?
C61 C4 N5 B6 164.02(18) . . . . ?
C2 N1 B6 N5 -45.6(2) . . . . ?
C21 N1 B6 N5 133.97(17) . . . . ?
C2 N1 B6 C41 -163.83(17) . . . . ?
C21 N1 B6 C41 15.8(2) . . . . ?
C2 N1 B6 C31 70.1(2) . . . . ?
C21 N1 B6 C31 -110.27(19) . . . . ?
C4 N5 B6 N1 44.0(2) . . . . ?
C51 N5 B6 N1 -130.52(18) . . . . ?
C4 N5 B6 C41 163.05(17) . . . . ?
C51 N5 B6 C41 -11.5(3) . . . . ?
C4 N5 B6 C31 -70.9(2) . . . . ?
C51 N5 B6 C31 114.6(2) . . . . ?
N1 C2 C7 C8 45.6(3) . . . . ?
N3 C2 C7 C8 -131.5(2) . . . . ?
N1 C2 C7 C12 -140.2(2) . . . . ?
N3 C2 C7 C12 42.7(3) . . . . ?
C12 C7 C8 C9 -2.3(3) . . . . ?
C2 C7 C8 C9 171.98(19) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -3.5(3) . . . . ?
C9 C10 C11 C13 179.73(18) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C2 C7 C12 C11 -174.36(18) . . . . ?
C10 C11 C12 C7 3.0(3) . . . . ?
C13 C11 C12 C7 179.63(18) . . . . ?
C10 C11 C13 N14 -129.4(2) . . . . ?
C12 C11 C13 N14 53.8(3) . . . . ?
C10 C11 C13 N18 49.9(2) . . . . ?
C12 C11 C13 N18 -126.77(19) . . . . ?
N18 C13 N14 C71 -165.22(17) . . . . ?
C11 C13 N14 C71 14.1(3) . . . . ?
N18 C13 N14 B15 14.5(3) . . . . ?
C11 C13 N14 B15 -166.18(16) . . . . ?
C13 N14 B15 N16 -45.8(2) . . . . ?
C71 N14 B15 N16 133.92(17) . . . . ?
C13 N14 B15 C91 -163.40(16) . . . . ?
C71 N14 B15 C91 16.3(2) . . . . ?
C13 N14 B15 C81 68.3(2) . . . . ?
C71 N14 B15 C81 -112.04(19) . . . . ?
N14 B15 N16 C17 49.6(2) . . . . ?
C91 B15 N16 C17 169.79(16) . . . . ?
C81 B15 N16 C17 -64.18(19) . . . . ?
N14 B15 N16 C101 -126.53(17) . . . . ?
C91 B15 N16 C101 -6.3(2) . . . . ?
C81 B15 N16 C101 119.72(19) . . . . ?
C101 N16 C17 N18 153.97(17) . . . . ?
B15 N16 C17 N18 -22.5(2) . . . . ?
C101 N16 C17 C111 -27.4(2) . . . . ?
B15 N16 C17 C111 156.13(17) . . . . ?
N16 C17 N18 C13 -16.8(3) . . . . ?
C111 C17 N18 C13 164.55(16) . . . . ?
N14 C13 N18 C17 21.2(3) . . . . ?
C11 C13 N18 C17 -158.15(16) . . . . ?
C2 N1 C21 C26 46.9(3) . . . . ?
B6 N1 C21 C26 -132.73(19) . . . . ?
C2 N1 C21 C22 -137.10(19) . . . . ?
B6 N1 C21 C22 43.3(3) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
N1 C21 C22 C23 -175.13(19) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C22 C23 C24 C27 178.8(2) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C27 C24 C25 C26 -177.8(2) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
N1 C21 C26 C25 176.07(17) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
N1 B6 C31 C36 -161.62(18) . . . . ?
N5 B6 C31 C36 -51.6(2) . . . . ?
C41 B6 C31 C36 73.1(2) . . . . ?
N1 B6 C31 C32 23.8(2) . . . . ?
N5 B6 C31 C32 133.8(2) . . . . ?
C41 B6 C31 C32 -101.5(2) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
B6 C31 C32 C33 174.4(2) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 -2.3(4) . . . . ?
C32 C31 C36 C35 2.2(3) . . . . ?
B6 C31 C36 C35 -172.9(2) . . . . ?
N1 B6 C41 C46 57.3(3) . . . . ?
N5 B6 C41 C46 -55.0(3) . . . . ?
C31 B6 C41 C46 -179.19(19) . . . . ?
N1 B6 C41 C42 -122.2(2) . . . . ?
N5 B6 C41 C42 125.6(2) . . . . ?
C31 B6 C41 C42 1.4(3) . . . . ?
C46 C41 C42 C43 0.0(3) . . . . ?
B6 C41 C42 C43 179.5(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C42 C41 C46 C45 -0.4(3) . . . . ?
B6 C41 C46 C45 -179.9(2) . . . . ?
C4 N5 C51 C56 -48.5(3) . . . . ?
B6 N5 C51 C56 125.9(2) . . . . ?
C4 N5 C51 C52 134.2(2) . . . . ?
B6 N5 C51 C52 -51.4(3) . . . . ?
C56 C51 C52 C53 1.6(3) . . . . ?
N5 C51 C52 C53 178.87(19) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C52 C53 C54 C57 176.7(2) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C57 C54 C55 C56 -176.7(2) . . . . ?
C52 C51 C56 C55 -1.6(3) . . . . ?
N5 C51 C56 C55 -178.93(19) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
N5 C4 C61 C62 -49.3(3) . . . . ?
N3 C4 C61 C62 131.0(2) . . . . ?
N5 C4 C61 C66 131.4(2) . . . . ?
N3 C4 C61 C66 -48.4(3) . . . . ?
C66 C61 C62 C63 -1.0(3) . . . . ?
C4 C61 C62 C63 179.7(2) . . . . ?
C61 C62 C63 C64 -1.9(4) . . . . ?
C62 C63 C64 C65 2.4(4) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C65 C66 C61 -3.0(4) . . . . ?
C62 C61 C66 C65 3.5(3) . . . . ?
C4 C61 C66 C65 -177.2(2) . . . . ?
C13 N14 C71 C76 -132.56(19) . . . . ?
B15 N14 C71 C76 47.7(3) . . . . ?
C13 N14 C71 C72 48.6(3) . . . . ?
B15 N14 C71 C72 -131.13(19) . . . . ?
C76 C71 C72 C73 3.4(3) . . . . ?
N14 C71 C72 C73 -177.73(17) . . . . ?
C71 C72 C73 C74 -1.2(3) . . . . ?
C72 C73 C74 C75 -1.2(3) . . . . ?
C72 C73 C74 C77 -179.8(2) . . . . ?
C73 C74 C75 C76 1.5(3) . . . . ?
C77 C74 C75 C76 -180.0(2) . . . . ?
C74 C75 C76 C71 0.7(3) . . . . ?
C72 C71 C76 C75 -3.1(3) . . . . ?
N14 C71 C76 C75 178.00(18) . . . . ?
N16 B15 C81 C86 -41.0(3) . . . . ?
N14 B15 C81 C86 -149.71(19) . . . . ?
C91 B15 C81 C86 82.4(2) . . . . ?
N16 B15 C81 C82 142.62(19) . . . . ?
N14 B15 C81 C82 33.9(3) . . . . ?
C91 B15 C81 C82 -94.0(2) . . . . ?
C86 C81 C82 C83 0.2(3) . . . . ?
B15 C81 C82 C83 176.8(2) . . . . ?
C81 C82 C83 C84 -0.2(4) . . . . ?
C82 C83 C84 C85 0.1(4) . . . . ?
C83 C84 C85 C86 -0.2(4) . . . . ?
C84 C85 C86 C81 0.3(4) . . . . ?
C82 C81 C86 C85 -0.3(4) . . . . ?
B15 C81 C86 C85 -177.0(2) . . . . ?
N16 B15 C91 C92 115.1(2) . . . . ?
N14 B15 C91 C92 -132.73(18) . . . . ?
C81 B15 C91 C92 -7.6(3) . . . . ?
N16 B15 C91 C96 -57.5(2) . . . . ?
N14 B15 C91 C96 54.6(2) . . . . ?
C81 B15 C91 C96 179.79(17) . . . . ?
C96 C91 C92 C93 1.4(3) . . . . ?
B15 C91 C92 C93 -171.60(19) . . . . ?
C91 C92 C93 C94 -1.1(3) . . . . ?
C92 C93 C94 C95 0.1(4) . . . . ?
C93 C94 C95 C96 0.5(4) . . . . ?
C94 C95 C96 C91 -0.1(3) . . . . ?
C92 C91 C96 C95 -0.8(3) . . . . ?
B15 C91 C96 C95 172.18(19) . . . . ?
C17 N16 C101 C106 136.55(19) . . . . ?
B15 N16 C101 C106 -47.5(3) . . . . ?
C17 N16 C101 C102 -44.7(2) . . . . ?
B15 N16 C101 C102 131.2(2) . . . . ?
C106 C101 C102 C103 -2.1(3) . . . . ?
N16 C101 C102 C103 179.16(18) . . . . ?
C101 C102 C103 C104 1.8(3) . . . . ?
C102 C103 C104 C105 -0.4(3) . . . . ?
C102 C103 C104 C107 178.9(2) . . . . ?
C103 C104 C105 C106 -0.6(3) . . . . ?
C107 C104 C105 C106 -179.9(2) . . . . ?
C102 C101 C106 C105 1.1(3) . . . . ?
N16 C101 C106 C105 179.81(18) . . . . ?
C104 C105 C106 C101 0.3(3) . . . . ?
N16 C17 C111 C112 137.4(2) . . . . ?
N18 C17 C111 C112 -43.9(3) . . . . ?
N16 C17 C111 C116 -46.1(3) . . . . ?
N18 C17 C111 C116 132.61(19) . . . . ?
C116 C111 C112 C113 1.4(3) . . . . ?
C17 C111 C112 C113 177.89(19) . . . . ?
C111 C112 C113 C114 -1.7(3) . . . . ?
C112 C113 C114 C115 1.1(4) . . . . ?
C113 C114 C115 C116 0.0(4) . . . . ?
C114 C115 C116 C111 -0.3(4) . . . . ?
C112 C111 C116 C115 -0.4(3) . . . . ?
C17 C111 C116 C115 -176.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_wue6682
_database_code_depnum_ccdc_archive 'CCDC 1011610'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H96 B3 N9'
_chemical_formula_weight         1588.40
_chemical_absolute_configuration .

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.8875(9)
_cell_length_b                   20.1518(13)
_cell_length_c                   32.0673(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9620.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12916
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9529
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46596
_diffrn_reflns_av_R_equivalents  0.174
_diffrn_reflns_av_sigmaI/netI    0.1557
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         66.83
_reflns_number_total             15310
_reflns_number_gt                6941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 An badly disordered acetonitril molecule was found in the asymmetrical
 unit and could not be satisfactorily refined. The program SQUEEZE was 
 therefore used to remove mathematically the effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecule. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.045 0.140 0.201 33 3 ' '
2 -0.045 0.640 0.299 33 3 ' '
3 0.092 0.606 0.539 110 10 ' '
4 -0.092 0.106 0.961 110 10 ' '
5 0.408 0.394 0.039 110 10 ' '
6 0.237 0.612 0.819 107 11 ' '
7 0.263 0.388 0.319 107 11 ' '
8 0.455 0.860 0.701 33 3 ' '
9 0.592 0.894 0.461 110 10 ' '
10 0.545 0.360 0.799 33 3 ' '
11 0.737 0.888 0.181 107 11 ' '
12 0.763 0.112 0.681 107 11 ' '


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.1(6)
_refine_ls_number_reflns         15310
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.983
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.7359(5) 1.8326(3) 0.32709(18) 0.0418(18) Uani 1 1 d . . .
B2 B -0.7412(5) 2.1111(3) 0.10227(19) 0.0455(18) Uani 1 1 d . . .
B3 B -0.7641(5) 1.6741(4) 0.0687(2) 0.051(2) Uani 1 1 d . . .
C1 C -0.7404(4) 1.8328(3) 0.13345(16) 0.0376(14) Uani 1 1 d . . .
C2 C -0.7386(4) 1.9001(3) 0.12713(16) 0.0410(15) Uani 1 1 d . . .
H2 H -0.7417 1.9164 0.0997 0.049 Uiso 1 1 calc R . .
C3 C -0.7323(3) 1.9451(3) 0.16011(16) 0.0397(14) Uani 1 1 d . . .
C4 C -0.7274(4) 1.9199(3) 0.20069(16) 0.0459(15) Uani 1 1 d . . .
H4 H -0.7237 1.9492 0.2235 0.055 Uiso 1 1 calc R . .
C5 C -0.7281(4) 1.8523(3) 0.20736(16) 0.0469(16) Uani 1 1 d . . .
C6 C -0.7330(4) 1.8076(3) 0.17399(15) 0.0421(15) Uani 1 1 d . . .
H6 H -0.7313 1.7616 0.1787 0.051 Uiso 1 1 calc R . .
C7 C -0.7247(4) 1.8237(3) 0.25075(16) 0.0439(15) Uani 1 1 d . . .
N8 N -0.7719(3) 1.8502(2) 0.28189(12) 0.0438(12) Uani 1 1 d . . .
N10 N -0.7223(3) 1.7544(2) 0.32377(14) 0.0426(12) Uani 1 1 d . . .
C11 C -0.6829(4) 1.7311(3) 0.28947(18) 0.0489(17) Uani 1 1 d . . .
N12 N -0.6723(3) 1.7699(2) 0.25482(13) 0.0454(13) Uani 1 1 d . . .
C13 C -0.7312(4) 2.0182(3) 0.15222(17) 0.0417(15) Uani 1 1 d . . .
N14 N -0.6780(3) 2.0546(3) 0.17663(13) 0.0440(12) Uani 1 1 d . . .
C15 C -0.6897(4) 2.1213(3) 0.17552(17) 0.0441(15) Uani 1 1 d . . .
N16 N -0.7298(3) 2.1528(2) 0.14401(13) 0.0442(12) Uani 1 1 d . . .
N18 N -0.7796(3) 2.0436(2) 0.12040(13) 0.0416(12) Uani 1 1 d . . .
C19 C -0.7500(4) 1.7862(3) 0.09709(16) 0.0393(14) Uani 1 1 d . . .
N20 N -0.7938(3) 1.7293(2) 0.10135(12) 0.0392(12) Uani 1 1 d . . .
N22 N -0.7721(3) 1.7148(2) 0.02602(12) 0.0437(12) Uani 1 1 d . . .
C23 C -0.7375(4) 1.7753(3) 0.02624(17) 0.0416(15) Uani 1 1 d . . .
N24 N -0.7117(3) 1.8062(2) 0.06153(13) 0.0473(13) Uani 1 1 d . . .
C31 C -0.8507(4) 1.8893(3) 0.27230(17) 0.0454(16) Uani 1 1 d . . .
C32 C -0.9163(4) 1.8634(3) 0.24595(17) 0.0517(17) Uani 1 1 d . . .
H32 H -0.9109 1.8200 0.2355 0.062 Uiso 1 1 calc R . .
C33 C -0.9891(4) 1.9020(4) 0.23538(18) 0.0616(19) Uani 1 1 d . . .
H33 H -1.0325 1.8844 0.2172 0.074 Uiso 1 1 calc R . .
C34 C -1.0009(5) 1.9654(4) 0.2505(2) 0.0638(19) Uani 1 1 d . . .
C35 C -0.9377(5) 1.9883(3) 0.2787(2) 0.072(2) Uani 1 1 d . . .
H35 H -0.9448 2.0308 0.2902 0.086 Uiso 1 1 calc R . .
C36 C -0.8639(4) 1.9501(3) 0.29051(17) 0.0570(18) Uani 1 1 d . . .
H36 H -0.8235 1.9660 0.3108 0.068 Uiso 1 1 calc R . .
C37 C -1.0793(5) 2.0073(4) 0.2371(2) 0.089(3) Uani 1 1 d . . .
H37A H -1.1236 1.9796 0.2234 0.134 Uiso 1 1 calc R . .
H37B H -1.0588 2.0413 0.2179 0.134 Uiso 1 1 calc R . .
H37C H -1.1061 2.0281 0.2613 0.134 Uiso 1 1 calc R . .
C41 C -0.7513(4) 1.7082(3) 0.35550(17) 0.0420(15) Uani 1 1 d . . .
C42 C -0.8078(4) 1.6565(3) 0.3468(2) 0.0626(18) Uani 1 1 d . . .
H42 H -0.8284 1.6501 0.3193 0.075 Uiso 1 1 calc R . .
C43 C -0.8349(5) 1.6136(4) 0.3780(2) 0.074(2) Uani 1 1 d . . .
H43 H -0.8720 1.5774 0.3713 0.089 Uiso 1 1 calc R . .
C44 C -0.8083(5) 1.6228(4) 0.4190(2) 0.076(2) Uani 1 1 d . . .
C45 C -0.7540(5) 1.6760(4) 0.4275(2) 0.071(2) Uani 1 1 d . . .
H45 H -0.7351 1.6831 0.4551 0.085 Uiso 1 1 calc R . .
C46 C -0.7256(4) 1.7200(3) 0.39645(16) 0.0481(16) Uani 1 1 d . . .
H46 H -0.6899 1.7569 0.4032 0.058 Uiso 1 1 calc R . .
C47 C -0.8350(6) 1.5752(4) 0.4541(2) 0.120(3) Uani 1 1 d . . .
H47A H -0.8114 1.5313 0.4482 0.180 Uiso 1 1 calc R . .
H47B H -0.8999 1.5731 0.4560 0.180 Uiso 1 1 calc R . .
H47C H -0.8105 1.5910 0.4803 0.180 Uiso 1 1 calc R . .
C51 C -0.6467(4) 1.6632(3) 0.28622(18) 0.0496(16) Uani 1 1 d . . .
C52 C -0.6573(5) 1.6276(3) 0.25021(19) 0.074(2) Uani 1 1 d . . .
H52 H -0.6890 1.6464 0.2278 0.089 Uiso 1 1 calc R . .
C53 C -0.6218(6) 1.5639(4) 0.2462(2) 0.095(3) Uani 1 1 d . . .
H53 H -0.6296 1.5401 0.2213 0.114 Uiso 1 1 calc R . .
C54 C -0.5754(6) 1.5358(4) 0.2789(3) 0.091(3) Uani 1 1 d . . .
C55 C -0.5613(5) 1.5722(4) 0.3141(2) 0.073(2) Uani 1 1 d . . .
H55 H -0.5270 1.5540 0.3359 0.087 Uiso 1 1 calc R . .
C56 C -0.5963(4) 1.6351(4) 0.3184(2) 0.0634(19) Uani 1 1 d . . .
H56 H -0.5862 1.6592 0.3430 0.076 Uiso 1 1 calc R . .
C57 C -0.5340(6) 1.4649(4) 0.2762(2) 0.121(3) Uani 1 1 d U . .
H57A H -0.4978 1.4566 0.3008 0.182 Uiso 1 1 calc R . .
H57B H -0.4967 1.4617 0.2515 0.182 Uiso 1 1 calc R . .
H57C H -0.5818 1.4323 0.2746 0.182 Uiso 1 1 calc R . .
C61 C -0.6404(4) 1.8677(4) 0.33377(18) 0.0527(17) Uani 1 1 d . . .
C62 C -0.6238(5) 1.9333(4) 0.3231(2) 0.078(2) Uani 1 1 d . . .
H62 H -0.6698 1.9559 0.3088 0.094 Uiso 1 1 calc R . .
C63 C -0.5480(6) 1.9677(4) 0.3311(3) 0.099(3) Uani 1 1 d . . .
H63 H -0.5429 2.0129 0.3241 0.118 Uiso 1 1 calc R . .
C64 C -0.4785(6) 1.9340(5) 0.3499(3) 0.100(3) Uani 1 1 d . . .
H64 H -0.4240 1.9561 0.3552 0.120 Uiso 1 1 calc R . .
C65 C -0.4876(5) 1.8694(5) 0.3607(3) 0.096(3) Uani 1 1 d . . .
H65 H -0.4399 1.8470 0.3738 0.115 Uiso 1 1 calc R . .
C66 C -0.5669(5) 1.8366(4) 0.3526(2) 0.072(2) Uani 1 1 d . . .
H66 H -0.5718 1.7917 0.3601 0.086 Uiso 1 1 calc R . .
C71 C -0.8090(5) 1.8489(3) 0.36311(17) 0.0478(16) Uani 1 1 d . . .
C72 C -0.7847(5) 1.8799(3) 0.40028(17) 0.0624(19) Uani 1 1 d . . .
H72 H -0.7271 1.8984 0.4032 0.075 Uiso 1 1 calc R . .
C73 C -0.8455(7) 1.8836(4) 0.4331(2) 0.086(3) Uani 1 1 d . . .
H73 H -0.8281 1.9052 0.4578 0.104 Uiso 1 1 calc R . .
C74 C -0.9289(7) 1.8573(4) 0.4307(3) 0.090(3) Uani 1 1 d . . .
H74 H -0.9686 1.8596 0.4534 0.108 Uiso 1 1 calc R . .
C75 C -0.9547(5) 1.8263(4) 0.3932(3) 0.076(2) Uani 1 1 d . . .
H75 H -1.0123 1.8076 0.3907 0.092 Uiso 1 1 calc R . .
C76 C -0.8956(5) 1.8234(3) 0.36044(19) 0.062(2) Uani 1 1 d . . .
H76 H -0.9143 1.8036 0.3354 0.074 Uiso 1 1 calc R . .
C81 C -0.6532(4) 2.1566(3) 0.21240(18) 0.0501(16) Uani 1 1 d . . .
C82 C -0.6038(4) 2.2150(3) 0.20675(19) 0.0565(18) Uani 1 1 d . . .
H82 H -0.5948 2.2314 0.1796 0.068 Uiso 1 1 calc R . .
C83 C -0.5681(5) 2.2492(3) 0.2403(2) 0.071(2) Uani 1 1 d . . .
H83 H -0.5357 2.2887 0.2362 0.085 Uiso 1 1 calc R . .
C84 C -0.5806(5) 2.2244(4) 0.2799(2) 0.078(2) Uani 1 1 d . . .
C85 C -0.6297(5) 2.1670(4) 0.2860(2) 0.084(2) Uani 1 1 d . . .
H85 H -0.6404 2.1514 0.3132 0.100 Uiso 1 1 calc R . .
C86 C -0.6631(4) 2.1323(3) 0.25211(18) 0.0642(19) Uani 1 1 d . . .
H86 H -0.6929 2.0917 0.2563 0.077 Uiso 1 1 calc R . .
C87 C -0.5437(7) 2.2635(4) 0.3174(2) 0.140(4) Uani 1 1 d . . .
H87A H -0.4801 2.2541 0.3207 0.210 Uiso 1 1 calc R . .
H87B H -0.5755 2.2503 0.3425 0.210 Uiso 1 1 calc R . .
H87C H -0.5521 2.3106 0.3128 0.210 Uiso 1 1 calc R . .
C91 C -0.7610(4) 2.2198(3) 0.14894(18) 0.0445(15) Uani 1 1 d . . .
C92 C -0.7351(4) 2.2678(3) 0.11995(19) 0.0538(17) Uani 1 1 d . . .
H92 H -0.6992 2.2561 0.0970 0.065 Uiso 1 1 calc R . .
C93 C -0.7627(4) 2.3332(3) 0.1253(2) 0.0599(18) Uani 1 1 d . . .
H93 H -0.7455 2.3654 0.1057 0.072 Uiso 1 1 calc R . .
C94 C -0.8151(5) 2.3516(4) 0.1590(2) 0.075(2) Uani 1 1 d . . .
C95 C -0.8421(5) 2.3022(4) 0.1863(2) 0.075(2) Uani 1 1 d . . .
H95 H -0.8801 2.3130 0.2087 0.090 Uiso 1 1 calc R . .
C96 C -0.8148(4) 2.2383(3) 0.18128(18) 0.0574(18) Uani 1 1 d . . .
H96 H -0.8334 2.2061 0.2006 0.069 Uiso 1 1 calc R . .
C97 C -0.8424(7) 2.4240(4) 0.1653(3) 0.132(4) Uani 1 1 d . . .
H97A H -0.8001 2.4526 0.1509 0.198 Uiso 1 1 calc R . .
H97B H -0.8421 2.4344 0.1948 0.198 Uiso 1 1 calc R . .
H97C H -0.9022 2.4309 0.1541 0.198 Uiso 1 1 calc R . .
C101 C -0.8603(4) 2.0103(3) 0.10776(18) 0.0460(16) Uani 1 1 d . . .
C102 C -0.8786(4) 1.9992(3) 0.06545(19) 0.0554(17) Uani 1 1 d . . .
H102 H -0.8403 2.0160 0.0447 0.066 Uiso 1 1 calc R . .
C103 C -0.9539(5) 1.9629(4) 0.0548(2) 0.078(2) Uani 1 1 d . . .
H103 H -0.9652 1.9543 0.0265 0.094 Uiso 1 1 calc R . .
C104 C -1.0133(5) 1.9388(4) 0.0843(3) 0.080(2) Uani 1 1 d . . .
C105 C -0.9971(4) 1.9536(4) 0.1259(2) 0.068(2) Uani 1 1 d . . .
H105 H -1.0374 1.9393 0.1466 0.082 Uiso 1 1 calc R . .
C106 C -0.9225(4) 1.9890(3) 0.1366(2) 0.0576(18) Uani 1 1 d . . .
H106 H -0.9132 1.9993 0.1649 0.069 Uiso 1 1 calc R . .
C107 C -1.0945(5) 1.8989(5) 0.0714(3) 0.144(4) Uani 1 1 d . . .
H10A H -1.1321 1.8909 0.0956 0.216 Uiso 1 1 calc R . .
H10B H -1.0752 1.8569 0.0597 0.216 Uiso 1 1 calc R . .
H10C H -1.1283 1.9234 0.0506 0.216 Uiso 1 1 calc R . .
C111 C -0.8139(4) 2.1457(3) 0.07152(17) 0.0490(16) Uani 1 1 d . . .
C112 C -0.7927(4) 2.1623(3) 0.03022(17) 0.0612(19) Uani 1 1 d . . .
H112 H -0.7338 2.1552 0.0206 0.073 Uiso 1 1 calc R . .
C113 C -0.8557(6) 2.1888(4) 0.0031(2) 0.088(3) Uani 1 1 d . . .
H113 H -0.8396 2.1978 -0.0247 0.105 Uiso 1 1 calc R . .
C114 C -0.9401(7) 2.2018(4) 0.0163(3) 0.098(3) Uani 1 1 d . . .
H114 H -0.9823 2.2209 -0.0020 0.118 Uiso 1 1 calc R . .
C115 C -0.9636(5) 2.1869(3) 0.0567(2) 0.069(2) Uani 1 1 d . . .
H115 H -1.0226 2.1951 0.0658 0.082 Uiso 1 1 calc R . .
C116 C -0.9024(4) 2.1600(3) 0.08443(19) 0.0593(18) Uani 1 1 d . . .
H116 H -0.9199 2.1512 0.1120 0.071 Uiso 1 1 calc R . .
C121 C -0.6451(4) 2.0983(3) 0.08147(17) 0.0450(16) Uani 1 1 d . . .
C122 C -0.6297(5) 2.0418(3) 0.05676(19) 0.0618(19) Uani 1 1 d . . .
H122 H -0.6761 2.0107 0.0533 0.074 Uiso 1 1 calc R . .
C123 C -0.5476(6) 2.0309(4) 0.0373(2) 0.072(2) Uani 1 1 d . . .
H123 H -0.5399 1.9931 0.0205 0.086 Uiso 1 1 calc R . .
C124 C -0.4774(6) 2.0748(5) 0.0424(2) 0.080(2) Uani 1 1 d . . .
H124 H -0.4216 2.0669 0.0296 0.095 Uiso 1 1 calc R . .
C125 C -0.4909(5) 2.1310(4) 0.0668(2) 0.079(2) Uani 1 1 d . . .
H125 H -0.4445 2.1622 0.0704 0.095 Uiso 1 1 calc R . .
C126 C -0.5732(5) 2.1406(4) 0.08573(19) 0.067(2) Uani 1 1 d . . .
H126 H -0.5805 2.1783 0.1026 0.080 Uiso 1 1 calc R . .
C131 C -0.8660(4) 1.7234(3) 0.13004(16) 0.0466(16) Uani 1 1 d . . .
C132 C -0.8734(5) 1.6698(3) 0.1567(2) 0.071(2) Uani 1 1 d . . .
H132 H -0.8296 1.6362 0.1565 0.086 Uiso 1 1 calc R . .
C133 C -0.9457(6) 1.6659(4) 0.1838(2) 0.089(3) Uani 1 1 d U . .
H133 H -0.9485 1.6304 0.2027 0.107 Uiso 1 1 calc R . .
C134 C -1.0129(6) 1.7116(5) 0.1840(2) 0.083(2) Uani 1 1 d U . .
C135 C -1.0076(5) 1.7644(4) 0.1571(2) 0.080(2) Uani 1 1 d . . .
H135 H -1.0531 1.7967 0.1569 0.096 Uiso 1 1 calc R . .
C136 C -0.9342(5) 1.7700(3) 0.12983(19) 0.0585(18) Uani 1 1 d . . .
H136 H -0.9313 1.8059 0.1112 0.070 Uiso 1 1 calc R . .
C137 C -1.0945(6) 1.7057(5) 0.2137(3) 0.139(4) Uani 1 1 d U . .
H13A H -1.1326 1.7444 0.2106 0.209 Uiso 1 1 calc R . .
H13B H -1.0735 1.7027 0.2423 0.209 Uiso 1 1 calc R . .
H13C H -1.1286 1.6661 0.2068 0.209 Uiso 1 1 calc R . .
C141 C -0.8232(4) 1.6892(3) -0.00813(17) 0.0455(16) Uani 1 1 d . . .
C142 C -0.8972(4) 1.7240(3) -0.02235(19) 0.0586(19) Uani 1 1 d . . .
H142 H -0.9105 1.7657 -0.0108 0.070 Uiso 1 1 calc R . .
C143 C -0.9517(5) 1.6987(4) -0.0531(2) 0.068(2) Uani 1 1 d . . .
H143 H -1.0017 1.7232 -0.0622 0.081 Uiso 1 1 calc R . .
C144 C -0.9332(5) 1.6367(4) -0.07085(18) 0.0549(18) Uani 1 1 d . . .
C145 C -0.8592(4) 1.6026(3) -0.05650(17) 0.0532(17) Uani 1 1 d . . .
H145 H -0.8455 1.5611 -0.0682 0.064 Uiso 1 1 calc R . .
C146 C -0.8046(4) 1.6277(3) -0.02551(17) 0.0487(16) Uani 1 1 d . . .
H146 H -0.7548 1.6031 -0.0162 0.058 Uiso 1 1 calc R . .
C147 C -0.9953(5) 1.6064(4) -0.10387(19) 0.086(2) Uani 1 1 d . . .
H14A H -0.9599 1.5810 -0.1236 0.129 Uiso 1 1 calc R . .
H14B H -1.0268 1.6416 -0.1184 0.129 Uiso 1 1 calc R . .
H14C H -1.0385 1.5774 -0.0904 0.129 Uiso 1 1 calc R . .
C151 C -0.7278(4) 1.8150(3) -0.01269(16) 0.0489(16) Uani 1 1 d . . .
C152 C -0.6978(4) 1.7862(3) -0.04988(17) 0.064(2) Uani 1 1 d . . .
H152 H -0.6841 1.7406 -0.0509 0.077 Uiso 1 1 calc R . .
C153 C -0.6885(5) 1.8249(4) -0.0851(2) 0.082(2) Uani 1 1 d . . .
H153 H -0.6669 1.8055 -0.1098 0.098 Uiso 1 1 calc R . .
C154 C -0.7100(5) 1.8913(4) -0.08496(19) 0.078(2) Uani 1 1 d . . .
C155 C -0.7401(5) 1.9185(3) -0.04843(19) 0.071(2) Uani 1 1 d . . .
H155 H -0.7562 1.9636 -0.0480 0.085 Uiso 1 1 calc R . .
C156 C -0.7475(4) 1.8822(3) -0.01262(18) 0.0632(19) Uani 1 1 d . . .
H156 H -0.7660 1.9029 0.0122 0.076 Uiso 1 1 calc R . .
C157 C -0.6992(6) 1.9339(4) -0.12386(19) 0.104(3) Uani 1 1 d . . .
H15A H -0.7521 1.9614 -0.1274 0.156 Uiso 1 1 calc R . .
H15B H -0.6921 1.9054 -0.1480 0.156 Uiso 1 1 calc R . .
H15C H -0.6466 1.9618 -0.1209 0.156 Uiso 1 1 calc R . .
C161 C -0.8294(5) 1.6125(4) 0.06820(17) 0.0601(19) Uani 1 1 d . . .
C162 C -0.7954(6) 1.5479(4) 0.0684(2) 0.087(2) Uani 1 1 d U . .
H162 H -0.7334 1.5415 0.0720 0.105 Uiso 1 1 calc R . .
C163 C -0.8518(9) 1.4916(5) 0.0632(3) 0.133(4) Uani 1 1 d U . .
H163 H -0.8289 1.4482 0.0613 0.160 Uiso 1 1 calc R . .
C164 C -0.9399(9) 1.5047(6) 0.0611(3) 0.126(3) Uani 1 1 d U . .
H164 H -0.9779 1.4674 0.0606 0.151 Uiso 1 1 calc R . .
C165 C -0.9821(6) 1.5654(6) 0.0598(3) 0.114(3) Uani 1 1 d U . .
H165 H -1.0444 1.5708 0.0565 0.136 Uiso 1 1 calc R . .
C166 C -0.9207(6) 1.6193(4) 0.06393(19) 0.088(3) Uani 1 1 d . . .
H166 H -0.9444 1.6625 0.0637 0.106 Uiso 1 1 calc R . .
C171 C -0.6621(4) 1.6560(3) 0.07795(17) 0.0497(17) Uani 1 1 d . . .
C172 C -0.5968(5) 1.6451(3) 0.0480(2) 0.0610(19) Uani 1 1 d . . .
H172 H -0.6128 1.6519 0.0200 0.073 Uiso 1 1 calc R . .
C173 C -0.5097(5) 1.6248(4) 0.0562(2) 0.076(2) Uani 1 1 d . . .
H173 H -0.4683 1.6195 0.0343 0.091 Uiso 1 1 calc R . .
C174 C -0.4846(6) 1.6126(4) 0.0968(3) 0.090(3) Uani 1 1 d . . .
H174 H -0.4263 1.5978 0.1031 0.108 Uiso 1 1 calc R . .
C175 C -0.5471(7) 1.6226(4) 0.1278(3) 0.096(3) Uani 1 1 d . . .
H175 H -0.5316 1.6147 0.1557 0.115 Uiso 1 1 calc R . .
C176 C -0.6321(5) 1.6441(3) 0.1179(2) 0.072(2) Uani 1 1 d . . .
H176 H -0.6726 1.6511 0.1400 0.087 Uiso 1 1 calc R . .


_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 N8 1.585(7) . ?
B1 N10 1.593(7) . ?
B1 C61 1.603(9) . ?
B1 C71 1.621(8) . ?
B2 N18 1.586(8) . ?
B2 N16 1.589(7) . ?
B2 C121 1.600(9) . ?
B2 C111 1.622(8) . ?
B3 C161 1.576(10) . ?
B3 C171 1.589(9) . ?
B3 N20 1.591(8) . ?
B3 N22 1.599(8) . ?
C1 C2 1.370(7) . ?
C1 C6 1.400(6) . ?
C1 C19 1.504(7) . ?
C2 C3 1.396(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.398(7) . ?
C3 C13 1.495(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.400(7) . ?
C5 C7 1.506(7) . ?
C6 H6 0.9400 . ?
C7 N8 1.333(6) . ?
C7 N12 1.342(6) . ?
N8 C31 1.446(7) . ?
N10 C11 1.332(6) . ?
N10 C41 1.445(6) . ?
C11 N12 1.369(6) . ?
C11 C51 1.475(8) . ?
C13 N14 1.334(6) . ?
C13 N18 1.350(6) . ?
N14 C15 1.355(7) . ?
C15 N16 1.334(6) . ?
C15 C81 1.484(7) . ?
N16 C91 1.439(7) . ?
N18 C101 1.433(7) . ?
C19 N20 1.326(6) . ?
C19 N24 1.337(6) . ?
N20 C131 1.421(7) . ?
N22 C23 1.324(6) . ?
N22 C141 1.429(7) . ?
C23 N24 1.348(6) . ?
C23 C151 1.490(7) . ?
C31 C36 1.372(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.377(8) . ?
C32 H32 0.9400 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9400 . ?
C34 C35 1.384(9) . ?
C34 C37 1.504(8) . ?
C35 C36 1.394(8) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.368(8) . ?
C41 C46 1.388(7) . ?
C42 C43 1.383(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.385(9) . ?
C43 H43 0.9400 . ?
C44 C45 1.370(9) . ?
C44 C47 1.532(9) . ?
C45 C46 1.399(8) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C51 C52 1.368(7) . ?
C51 C56 1.395(8) . ?
C52 C53 1.395(8) . ?
C52 H52 0.9400 . ?
C53 C54 1.377(9) . ?
C53 H53 0.9400 . ?
C54 C55 1.363(9) . ?
C54 C57 1.558(9) . ?
C55 C56 1.377(9) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.388(9) . ?
C61 C66 1.398(8) . ?
C62 C63 1.349(9) . ?
C62 H62 0.9400 . ?
C63 C64 1.377(10) . ?
C63 H63 0.9400 . ?
C64 C65 1.355(10) . ?
C64 H64 0.9400 . ?
C65 C66 1.378(9) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C71 C76 1.390(8) . ?
C71 C72 1.394(7) . ?
C72 C73 1.390(9) . ?
C72 H72 0.9400 . ?
C73 C74 1.353(10) . ?
C73 H73 0.9400 . ?
C74 C75 1.406(10) . ?
C74 H74 0.9400 . ?
C75 C76 1.372(8) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C81 C86 1.373(7) . ?
C81 C82 1.400(8) . ?
C82 C83 1.384(8) . ?
C82 H82 0.9400 . ?
C83 C84 1.376(9) . ?
C83 H83 0.9400 . ?
C84 C85 1.384(9) . ?
C84 C87 1.540(9) . ?
C85 C86 1.385(8) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C91 C96 1.362(7) . ?
C91 C92 1.396(7) . ?
C92 C93 1.390(8) . ?
C92 H92 0.9400 . ?
C93 C94 1.383(8) . ?
C93 H93 0.9400 . ?
C94 C95 1.386(8) . ?
C94 C97 1.527(9) . ?
C95 C96 1.360(8) . ?
C95 H95 0.9400 . ?
C96 H96 0.9400 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C101 C106 1.379(7) . ?
C101 C102 1.402(8) . ?
C102 C103 1.381(8) . ?
C102 H102 0.9400 . ?
C103 C104 1.382(9) . ?
C103 H103 0.9400 . ?
C104 C105 1.389(9) . ?
C104 C107 1.509(9) . ?
C105 C106 1.363(8) . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C107 H10C 0.9700 . ?
C111 C112 1.402(7) . ?
C111 C116 1.410(8) . ?
C112 C113 1.387(8) . ?
C112 H112 0.9400 . ?
C113 C114 1.350(10) . ?
C113 H113 0.9400 . ?
C114 C115 1.378(9) . ?
C114 H114 0.9400 . ?
C115 C116 1.382(8) . ?
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
C121 C126 1.375(8) . ?
C121 C122 1.406(8) . ?
C122 C123 1.389(9) . ?
C122 H122 0.9400 . ?
C123 C124 1.380(9) . ?
C123 H123 0.9400 . ?
C124 C125 1.392(9) . ?
C124 H124 0.9400 . ?
C125 C126 1.380(9) . ?
C125 H125 0.9400 . ?
C126 H126 0.9400 . ?
C131 C136 1.382(8) . ?
C131 C132 1.383(8) . ?
C132 C133 1.386(9) . ?
C132 H132 0.9400 . ?
C133 C134 1.360(10) . ?
C133 H133 0.9400 . ?
C134 C135 1.372(10) . ?
C134 C137 1.549(10) . ?
C135 C136 1.405(8) . ?
C135 H135 0.9400 . ?
C136 H136 0.9400 . ?
C137 H13A 0.9700 . ?
C137 H13B 0.9700 . ?
C137 H13C 0.9700 . ?
C141 C142 1.384(8) . ?
C141 C146 1.387(7) . ?
C142 C143 1.374(8) . ?
C142 H142 0.9400 . ?
C143 C144 1.400(8) . ?
C143 H143 0.9400 . ?
C144 C145 1.377(8) . ?
C144 C147 1.532(8) . ?
C145 C146 1.380(7) . ?
C145 H145 0.9400 . ?
C146 H146 0.9400 . ?
C147 H14A 0.9700 . ?
C147 H14B 0.9700 . ?
C147 H14C 0.9700 . ?
C151 C156 1.386(8) . ?
C151 C152 1.399(7) . ?
C152 C153 1.380(8) . ?
C152 H152 0.9400 . ?
C153 C154 1.375(9) . ?
C153 H153 0.9400 . ?
C154 C155 1.369(8) . ?
C154 C157 1.522(8) . ?
C155 C156 1.366(7) . ?
C155 H155 0.9400 . ?
C156 H156 0.9400 . ?
C157 H15A 0.9700 . ?
C157 H15B 0.9700 . ?
C157 H15C 0.9700 . ?
C161 C166 1.374(9) . ?
C161 C162 1.396(9) . ?
C162 C163 1.422(11) . ?
C162 H162 0.9400 . ?
C163 C164 1.339(13) . ?
C163 H163 0.9400 . ?
C164 C165 1.377(12) . ?
C164 H164 0.9400 . ?
C165 C166 1.425(10) . ?
C165 H165 0.9400 . ?
C166 H166 0.9400 . ?
C171 C176 1.379(7) . ?
C171 C172 1.384(8) . ?
C172 C173 1.384(8) . ?
C172 H172 0.9400 . ?
C173 C174 1.375(9) . ?
C173 H173 0.9400 . ?
C174 C175 1.377(10) . ?
C174 H174 0.9400 . ?
C175 C176 1.375(9) . ?
C175 H175 0.9400 . ?
C176 H176 0.9400 . ?

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
N8 B1 N10 101.8(4) . . ?
N8 B1 C61 108.8(5) . . ?
N10 B1 C61 109.4(5) . . ?
N8 B1 C71 112.3(5) . . ?
N10 B1 C71 109.5(5) . . ?
C61 B1 C71 114.3(5) . . ?
N18 B2 N16 100.5(4) . . ?
N18 B2 C121 109.7(5) . . ?
N16 B2 C121 109.9(5) . . ?
N18 B2 C111 110.6(5) . . ?
N16 B2 C111 110.8(5) . . ?
C121 B2 C111 114.4(5) . . ?
C161 B3 C171 114.2(6) . . ?
C161 B3 N20 112.7(5) . . ?
C171 B3 N20 107.6(5) . . ?
C161 B3 N22 110.4(5) . . ?
C171 B3 N22 110.4(5) . . ?
N20 B3 N22 100.6(4) . . ?
C2 C1 C6 119.6(5) . . ?
C2 C1 C19 120.3(5) . . ?
C6 C1 C19 120.0(5) . . ?
C1 C2 C3 122.1(5) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 C13 120.8(5) . . ?
C4 C3 C13 120.9(5) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 C7 121.3(5) . . ?
C6 C5 C7 117.6(5) . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N8 C7 N12 123.9(5) . . ?
N8 C7 C5 121.4(5) . . ?
N12 C7 C5 114.7(5) . . ?
C7 N8 C31 119.1(4) . . ?
C7 N8 B1 114.7(5) . . ?
C31 N8 B1 126.2(4) . . ?
C11 N10 C41 119.1(5) . . ?
C11 N10 B1 117.4(5) . . ?
C41 N10 B1 123.5(4) . . ?
N10 C11 N12 121.3(5) . . ?
N10 C11 C51 123.1(5) . . ?
N12 C11 C51 115.5(5) . . ?
C7 N12 C11 118.3(5) . . ?
N14 C13 N18 123.5(5) . . ?
N14 C13 C3 116.7(5) . . ?
N18 C13 C3 119.7(5) . . ?
C13 N14 C15 117.0(5) . . ?
N16 C15 N14 123.3(5) . . ?
N16 C15 C81 122.6(6) . . ?
N14 C15 C81 114.1(5) . . ?
C15 N16 C91 120.6(5) . . ?
C15 N16 B2 115.8(5) . . ?
C91 N16 B2 123.7(5) . . ?
C13 N18 C101 118.9(5) . . ?
C13 N18 B2 114.2(5) . . ?
C101 N18 B2 126.8(4) . . ?
N20 C19 N24 124.0(5) . . ?
N20 C19 C1 120.5(5) . . ?
N24 C19 C1 115.6(5) . . ?
C19 N20 C131 120.8(5) . . ?
C19 N20 B3 113.6(5) . . ?
C131 N20 B3 125.3(5) . . ?
C23 N22 C141 122.9(5) . . ?
C23 N22 B3 116.0(5) . . ?
C141 N22 B3 120.7(5) . . ?
N22 C23 N24 122.8(5) . . ?
N22 C23 C151 121.9(5) . . ?
N24 C23 C151 115.3(5) . . ?
C19 N24 C23 117.0(5) . . ?
C36 C31 C32 119.5(6) . . ?
C36 C31 N8 120.8(6) . . ?
C32 C31 N8 119.6(5) . . ?
C33 C32 C31 119.3(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 122.5(6) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 116.9(6) . . ?
C33 C34 C37 121.3(7) . . ?
C35 C34 C37 121.8(7) . . ?
C34 C35 C36 122.0(7) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 119.3(6) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 119.6(6) . . ?
C42 C41 N10 122.0(5) . . ?
C46 C41 N10 118.2(5) . . ?
C41 C42 C43 120.5(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 117.6(7) . . ?
C45 C44 C47 119.7(7) . . ?
C43 C44 C47 122.6(8) . . ?
C44 C45 C46 122.1(7) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 118.8(6) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C56 118.3(6) . . ?
C52 C51 C11 120.2(6) . . ?
C56 C51 C11 121.4(6) . . ?
C51 C52 C53 121.0(6) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.1(7) . . ?
C55 C54 C57 118.6(8) . . ?
C53 C54 C57 122.2(7) . . ?
C54 C55 C56 121.3(7) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 113.2(6) . . ?
C62 C61 B1 123.0(6) . . ?
C66 C61 B1 123.7(6) . . ?
C63 C62 C61 126.3(7) . . ?
C63 C62 H62 116.9 . . ?
C61 C62 H62 116.9 . . ?
C62 C63 C64 117.3(8) . . ?
C62 C63 H63 121.4 . . ?
C64 C63 H63 121.4 . . ?
C65 C64 C63 120.7(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.9(8) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 122.5(7) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
C76 C71 C72 117.3(6) . . ?
C76 C71 B1 120.3(6) . . ?
C72 C71 B1 121.7(6) . . ?
C73 C72 C71 120.1(7) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 122.2(8) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 118.3(8) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C76 C75 C74 119.9(8) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 122.1(7) . . ?
C75 C76 H76 118.9 . . ?
C71 C76 H76 118.9 . . ?
C86 C81 C82 118.5(6) . . ?
C86 C81 C15 121.9(6) . . ?
C82 C81 C15 119.5(5) . . ?
C83 C82 C81 121.3(6) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 119.0(7) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C83 C84 C85 120.4(7) . . ?
C83 C84 C87 119.2(7) . . ?
C85 C84 C87 120.4(7) . . ?
C84 C85 C86 120.1(7) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 120.6(6) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C96 C91 C92 118.7(6) . . ?
C96 C91 N16 122.0(6) . . ?
C92 C91 N16 119.2(5) . . ?
C93 C92 C91 119.4(6) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C94 C93 C92 121.2(6) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C93 C94 C95 117.6(6) . . ?
C93 C94 C97 120.6(7) . . ?
C95 C94 C97 121.8(7) . . ?
C96 C95 C94 121.3(6) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C95 C96 C91 121.6(6) . . ?
C95 C96 H96 119.2 . . ?
C91 C96 H96 119.2 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C106 C101 C102 118.0(6) . . ?
C106 C101 N18 121.3(5) . . ?
C102 C101 N18 120.8(5) . . ?
C103 C102 C101 118.8(6) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C102 C103 C104 122.5(6) . . ?
C102 C103 H103 118.8 . . ?
C104 C103 H103 118.8 . . ?
C103 C104 C105 118.0(7) . . ?
C103 C104 C107 120.9(7) . . ?
C105 C104 C107 121.1(8) . . ?
C106 C105 C104 119.7(7) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C101 122.7(6) . . ?
C105 C106 H106 118.6 . . ?
C101 C106 H106 118.6 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C112 C111 C116 116.0(6) . . ?
C112 C111 B2 121.7(6) . . ?
C116 C111 B2 122.2(5) . . ?
C113 C112 C111 122.1(6) . . ?
C113 C112 H112 118.9 . . ?
C111 C112 H112 118.9 . . ?
C114 C113 C112 120.6(7) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 119.2(7) . . ?
C113 C114 H114 120.4 . . ?
C115 C114 H114 120.4 . . ?
C114 C115 C116 121.6(7) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C115 C116 C111 120.5(6) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C126 C121 C122 115.5(6) . . ?
C126 C121 B2 123.7(6) . . ?
C122 C121 B2 120.7(6) . . ?
C123 C122 C121 121.7(7) . . ?
C123 C122 H122 119.2 . . ?
C121 C122 H122 119.2 . . ?
C124 C123 C122 120.8(7) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C125 118.7(7) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
C126 C125 C124 119.2(7) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
C121 C126 C125 124.1(7) . . ?
C121 C126 H126 117.9 . . ?
C125 C126 H126 117.9 . . ?
C136 C131 C132 118.5(6) . . ?
C136 C131 N20 119.7(6) . . ?
C132 C131 N20 121.7(6) . . ?
C131 C132 C133 119.5(7) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 122.4(8) . . ?
C134 C133 H133 118.8 . . ?
C132 C133 H133 118.8 . . ?
C133 C134 C135 118.7(7) . . ?
C133 C134 C137 121.8(9) . . ?
C135 C134 C137 119.5(9) . . ?
C134 C135 C136 119.9(8) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 120.9(7) . . ?
C131 C136 H136 119.5 . . ?
C135 C136 H136 119.5 . . ?
C134 C137 H13A 109.5 . . ?
C134 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C134 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C142 C141 C146 118.7(6) . . ?
C142 C141 N22 119.6(5) . . ?
C146 C141 N22 121.6(6) . . ?
C143 C142 C141 121.2(6) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C142 C143 C144 120.5(6) . . ?
C142 C143 H143 119.8 . . ?
C144 C143 H143 119.8 . . ?
C145 C144 C143 117.7(6) . . ?
C145 C144 C147 121.0(7) . . ?
C143 C144 C147 121.2(7) . . ?
C144 C145 C146 122.0(6) . . ?
C144 C145 H145 119.0 . . ?
C146 C145 H145 119.0 . . ?
C145 C146 C141 119.8(6) . . ?
C145 C146 H146 120.1 . . ?
C141 C146 H146 120.1 . . ?
C144 C147 H14A 109.5 . . ?
C144 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
C144 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C156 C151 C152 118.3(5) . . ?
C156 C151 C23 120.2(5) . . ?
C152 C151 C23 121.5(6) . . ?
C153 C152 C151 119.6(6) . . ?
C153 C152 H152 120.2 . . ?
C151 C152 H152 120.2 . . ?
C154 C153 C152 121.6(6) . . ?
C154 C153 H153 119.2 . . ?
C152 C153 H153 119.2 . . ?
C155 C154 C153 117.9(6) . . ?
C155 C154 C157 120.7(7) . . ?
C153 C154 C157 121.4(7) . . ?
C156 C155 C154 122.1(6) . . ?
C156 C155 H155 118.9 . . ?
C154 C155 H155 118.9 . . ?
C155 C156 C151 120.3(6) . . ?
C155 C156 H156 119.8 . . ?
C151 C156 H156 119.8 . . ?
C154 C157 H15A 109.5 . . ?
C154 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C154 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C166 C161 C162 116.8(8) . . ?
C166 C161 B3 122.2(7) . . ?
C162 C161 B3 120.7(7) . . ?
C161 C162 C163 122.0(8) . . ?
C161 C162 H162 119.0 . . ?
C163 C162 H162 119.0 . . ?
C164 C163 C162 115.3(11) . . ?
C164 C163 H163 122.4 . . ?
C162 C163 H163 122.4 . . ?
C163 C164 C165 128.5(11) . . ?
C163 C164 H164 115.7 . . ?
C165 C164 H164 115.7 . . ?
C164 C165 C166 112.5(9) . . ?
C164 C165 H165 123.8 . . ?
C166 C165 H165 123.8 . . ?
C161 C166 C165 124.6(9) . . ?
C161 C166 H166 117.7 . . ?
C165 C166 H166 117.7 . . ?
C176 C171 C172 112.9(6) . . ?
C176 C171 B3 121.6(6) . . ?
C172 C171 B3 125.3(5) . . ?
C173 C172 C171 125.0(6) . . ?
C173 C172 H172 117.5 . . ?
C171 C172 H172 117.5 . . ?
C174 C173 C172 119.2(7) . . ?
C174 C173 H173 120.4 . . ?
C172 C173 H173 120.4 . . ?
C173 C174 C175 118.2(7) . . ?
C173 C174 H174 120.9 . . ?
C175 C174 H174 120.9 . . ?
C176 C175 C174 120.2(7) . . ?
C176 C175 H175 119.9 . . ?
C174 C175 H175 119.9 . . ?
C175 C176 C171 124.5(7) . . ?
C175 C176 H176 117.7 . . ?
C171 C176 H176 117.7 . . ?

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
C6 C1 C2 C3 -1.9(9) . . . . ?
C19 C1 C2 C3 178.2(5) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C13 -179.5(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C13 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C3 C4 C5 C7 -178.9(5) . . . . ?
C4 C5 C6 C1 -2.2(9) . . . . ?
C7 C5 C6 C1 177.1(5) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
C19 C1 C6 C5 -177.2(5) . . . . ?
C4 C5 C7 N8 41.3(8) . . . . ?
C6 C5 C7 N8 -138.0(6) . . . . ?
C4 C5 C7 N12 -139.7(6) . . . . ?
C6 C5 C7 N12 41.0(7) . . . . ?
N12 C7 N8 C31 -155.7(5) . . . . ?
C5 C7 N8 C31 23.2(7) . . . . ?
N12 C7 N8 B1 22.1(8) . . . . ?
C5 C7 N8 B1 -159.0(5) . . . . ?
N10 B1 N8 C7 -47.7(6) . . . . ?
C61 B1 N8 C7 67.8(6) . . . . ?
C71 B1 N8 C7 -164.7(5) . . . . ?
N10 B1 N8 C31 130.0(5) . . . . ?
C61 B1 N8 C31 -114.6(6) . . . . ?
C71 B1 N8 C31 13.0(8) . . . . ?
N8 B1 N10 C11 44.4(6) . . . . ?
C61 B1 N10 C11 -70.6(6) . . . . ?
C71 B1 N10 C11 163.4(5) . . . . ?
N8 B1 N10 C41 -134.7(5) . . . . ?
C61 B1 N10 C41 110.2(6) . . . . ?
C71 B1 N10 C41 -15.7(7) . . . . ?
C41 N10 C11 N12 165.3(5) . . . . ?
B1 N10 C11 N12 -13.9(8) . . . . ?
C41 N10 C11 C51 -15.8(8) . . . . ?
B1 N10 C11 C51 165.0(5) . . . . ?
N8 C7 N12 C11 15.6(8) . . . . ?
C5 C7 N12 C11 -163.4(5) . . . . ?
N10 C11 N12 C7 -20.1(8) . . . . ?
C51 C11 N12 C7 161.0(5) . . . . ?
C2 C3 C13 N14 -142.9(5) . . . . ?
C4 C3 C13 N14 37.4(8) . . . . ?
C2 C3 C13 N18 34.3(8) . . . . ?
C4 C3 C13 N18 -145.4(5) . . . . ?
N18 C13 N14 C15 15.8(8) . . . . ?
C3 C13 N14 C15 -167.1(5) . . . . ?
C13 N14 C15 N16 -20.6(8) . . . . ?
C13 N14 C15 C81 160.0(5) . . . . ?
N14 C15 N16 C91 163.9(5) . . . . ?
C81 C15 N16 C91 -16.7(8) . . . . ?
N14 C15 N16 B2 -15.2(8) . . . . ?
C81 C15 N16 B2 164.2(5) . . . . ?
N18 B2 N16 C15 47.0(6) . . . . ?
C121 B2 N16 C15 -68.6(6) . . . . ?
C111 B2 N16 C15 164.0(5) . . . . ?
N18 B2 N16 C91 -132.0(5) . . . . ?
C121 B2 N16 C91 112.4(6) . . . . ?
C111 B2 N16 C91 -15.1(7) . . . . ?
N14 C13 N18 C101 -153.6(5) . . . . ?
C3 C13 N18 C101 29.5(7) . . . . ?
N14 C13 N18 B2 23.6(7) . . . . ?
C3 C13 N18 B2 -153.4(5) . . . . ?
N16 B2 N18 C13 -50.7(6) . . . . ?
C121 B2 N18 C13 65.1(6) . . . . ?
C111 B2 N18 C13 -167.9(5) . . . . ?
N16 B2 N18 C101 126.2(5) . . . . ?
C121 B2 N18 C101 -118.0(6) . . . . ?
C111 B2 N18 C101 9.1(7) . . . . ?
C2 C1 C19 N20 -147.0(5) . . . . ?
C6 C1 C19 N20 33.2(8) . . . . ?
C2 C1 C19 N24 33.3(7) . . . . ?
C6 C1 C19 N24 -146.6(5) . . . . ?
N24 C19 N20 C131 -149.6(5) . . . . ?
C1 C19 N20 C131 30.7(7) . . . . ?
N24 C19 N20 B3 24.4(7) . . . . ?
C1 C19 N20 B3 -155.4(5) . . . . ?
C161 B3 N20 C19 -168.5(5) . . . . ?
C171 B3 N20 C19 64.7(6) . . . . ?
N22 B3 N20 C19 -50.9(6) . . . . ?
C161 B3 N20 C131 5.1(8) . . . . ?
C171 B3 N20 C131 -121.7(6) . . . . ?
N22 B3 N20 C131 122.7(5) . . . . ?
C161 B3 N22 C23 164.7(5) . . . . ?
C171 B3 N22 C23 -68.1(6) . . . . ?
N20 B3 N22 C23 45.4(6) . . . . ?
C161 B3 N22 C141 -8.3(8) . . . . ?
C171 B3 N22 C141 119.0(6) . . . . ?
N20 B3 N22 C141 -127.5(5) . . . . ?
C141 N22 C23 N24 161.0(5) . . . . ?
B3 N22 C23 N24 -11.8(8) . . . . ?
C141 N22 C23 C151 -16.5(8) . . . . ?
B3 N22 C23 C151 170.7(5) . . . . ?
N20 C19 N24 C23 16.7(8) . . . . ?
C1 C19 N24 C23 -163.6(5) . . . . ?
N22 C23 N24 C19 -23.7(8) . . . . ?
C151 C23 N24 C19 154.0(5) . . . . ?
C7 N8 C31 C36 -132.1(6) . . . . ?
B1 N8 C31 C36 50.3(8) . . . . ?
C7 N8 C31 C32 51.3(7) . . . . ?
B1 N8 C31 C32 -126.3(6) . . . . ?
C36 C31 C32 C33 6.3(8) . . . . ?
N8 C31 C32 C33 -177.0(5) . . . . ?
C31 C32 C33 C34 -1.2(9) . . . . ?
C32 C33 C34 C35 -2.8(10) . . . . ?
C32 C33 C34 C37 177.6(6) . . . . ?
C33 C34 C35 C36 1.8(10) . . . . ?
C37 C34 C35 C36 -178.6(6) . . . . ?
C32 C31 C36 C35 -7.3(9) . . . . ?
N8 C31 C36 C35 176.1(5) . . . . ?
C34 C35 C36 C31 3.2(10) . . . . ?
C11 N10 C41 C42 -55.0(8) . . . . ?
B1 N10 C41 C42 124.1(6) . . . . ?
C11 N10 C41 C46 129.5(5) . . . . ?
B1 N10 C41 C46 -51.3(7) . . . . ?
C46 C41 C42 C43 -4.0(9) . . . . ?
N10 C41 C42 C43 -179.5(5) . . . . ?
C41 C42 C43 C44 2.2(10) . . . . ?
C42 C43 C44 C45 -0.2(11) . . . . ?
C42 C43 C44 C47 -178.3(7) . . . . ?
C43 C44 C45 C46 0.1(11) . . . . ?
C47 C44 C45 C46 178.3(6) . . . . ?
C42 C41 C46 C45 3.9(8) . . . . ?
N10 C41 C46 C45 179.5(5) . . . . ?
C44 C45 C46 C41 -1.9(9) . . . . ?
N10 C11 C51 C52 140.1(6) . . . . ?
N12 C11 C51 C52 -40.9(8) . . . . ?
N10 C11 C51 C56 -43.9(9) . . . . ?
N12 C11 C51 C56 135.1(6) . . . . ?
C56 C51 C52 C53 2.5(10) . . . . ?
C11 C51 C52 C53 178.6(7) . . . . ?
C51 C52 C53 C54 0.1(12) . . . . ?
C52 C53 C54 C55 -2.9(13) . . . . ?
C52 C53 C54 C57 -179.8(8) . . . . ?
C53 C54 C55 C56 3.2(12) . . . . ?
C57 C54 C55 C56 -179.9(7) . . . . ?
C54 C55 C56 C51 -0.6(11) . . . . ?
C52 C51 C56 C55 -2.3(9) . . . . ?
C11 C51 C56 C55 -178.4(6) . . . . ?
N8 B1 C61 C62 45.5(8) . . . . ?
N10 B1 C61 C62 156.0(6) . . . . ?
C71 B1 C61 C62 -80.9(7) . . . . ?
N8 B1 C61 C66 -137.6(6) . . . . ?
N10 B1 C61 C66 -27.2(7) . . . . ?
C71 B1 C61 C66 96.0(7) . . . . ?
C66 C61 C62 C63 -3.4(11) . . . . ?
B1 C61 C62 C63 173.7(7) . . . . ?
C61 C62 C63 C64 3.4(13) . . . . ?
C62 C63 C64 C65 -1.8(13) . . . . ?
C63 C64 C65 C66 0.6(14) . . . . ?
C64 C65 C66 C61 -0.8(12) . . . . ?
C62 C61 C66 C65 2.0(9) . . . . ?
B1 C61 C66 C65 -175.2(6) . . . . ?
N8 B1 C71 C76 53.2(7) . . . . ?
N10 B1 C71 C76 -59.0(7) . . . . ?
C61 B1 C71 C76 177.8(5) . . . . ?
N8 B1 C71 C72 -136.3(5) . . . . ?
N10 B1 C71 C72 111.4(6) . . . . ?
C61 B1 C71 C72 -11.7(8) . . . . ?
C76 C71 C72 C73 1.1(9) . . . . ?
B1 C71 C72 C73 -169.7(6) . . . . ?
C71 C72 C73 C74 0.6(11) . . . . ?
C72 C73 C74 C75 -1.2(12) . . . . ?
C73 C74 C75 C76 0.1(11) . . . . ?
C74 C75 C76 C71 1.7(10) . . . . ?
C72 C71 C76 C75 -2.2(9) . . . . ?
B1 C71 C76 C75 168.7(6) . . . . ?
N16 C15 C81 C86 139.0(6) . . . . ?
N14 C15 C81 C86 -41.6(8) . . . . ?
N16 C15 C81 C82 -43.7(8) . . . . ?
N14 C15 C81 C82 135.7(6) . . . . ?
C86 C81 C82 C83 -2.1(9) . . . . ?
C15 C81 C82 C83 -179.5(6) . . . . ?
C81 C82 C83 C84 0.8(10) . . . . ?
C82 C83 C84 C85 -1.2(11) . . . . ?
C82 C83 C84 C87 -178.0(7) . . . . ?
C83 C84 C85 C86 2.9(12) . . . . ?
C87 C84 C85 C86 179.6(7) . . . . ?
C82 C81 C86 C85 3.8(10) . . . . ?
C15 C81 C86 C85 -178.8(6) . . . . ?
C84 C85 C86 C81 -4.3(11) . . . . ?
C15 N16 C91 C96 -51.6(8) . . . . ?
B2 N16 C91 C96 127.5(6) . . . . ?
C15 N16 C91 C92 127.9(6) . . . . ?
B2 N16 C91 C92 -53.1(7) . . . . ?
C96 C91 C92 C93 1.5(9) . . . . ?
N16 C91 C92 C93 -177.9(5) . . . . ?
C91 C92 C93 C94 0.4(10) . . . . ?
C92 C93 C94 C95 -2.6(10) . . . . ?
C92 C93 C94 C97 178.0(7) . . . . ?
C93 C94 C95 C96 3.0(11) . . . . ?
C97 C94 C95 C96 -177.6(7) . . . . ?
C94 C95 C96 C91 -1.1(11) . . . . ?
C92 C91 C96 C95 -1.2(9) . . . . ?
N16 C91 C96 C95 178.3(6) . . . . ?
C13 N18 C101 C106 46.2(7) . . . . ?
B2 N18 C101 C106 -130.5(6) . . . . ?
C13 N18 C101 C102 -134.5(6) . . . . ?
B2 N18 C101 C102 48.8(8) . . . . ?
C106 C101 C102 C103 -5.1(9) . . . . ?
N18 C101 C102 C103 175.5(5) . . . . ?
C101 C102 C103 C104 1.9(11) . . . . ?
C102 C103 C104 C105 1.9(12) . . . . ?
C102 C103 C104 C107 -179.5(7) . . . . ?
C103 C104 C105 C106 -2.3(11) . . . . ?
C107 C104 C105 C106 179.1(7) . . . . ?
C104 C105 C106 C101 -1.2(10) . . . . ?
C102 C101 C106 C105 4.9(9) . . . . ?
N18 C101 C106 C105 -175.8(6) . . . . ?
N18 B2 C111 C112 -124.2(6) . . . . ?
N16 B2 C111 C112 125.2(6) . . . . ?
C121 B2 C111 C112 0.2(8) . . . . ?
N18 B2 C111 C116 54.8(7) . . . . ?
N16 B2 C111 C116 -55.8(7) . . . . ?
C121 B2 C111 C116 179.3(6) . . . . ?
C116 C111 C112 C113 -2.4(9) . . . . ?
B2 C111 C112 C113 176.7(6) . . . . ?
C111 C112 C113 C114 2.3(12) . . . . ?
C112 C113 C114 C115 -1.6(13) . . . . ?
C113 C114 C115 C116 1.2(12) . . . . ?
C114 C115 C116 C111 -1.4(10) . . . . ?
C112 C111 C116 C115 1.9(9) . . . . ?
B2 C111 C116 C115 -177.1(6) . . . . ?
N18 B2 C121 C126 -138.7(5) . . . . ?
N16 B2 C121 C126 -29.1(8) . . . . ?
C111 B2 C121 C126 96.4(7) . . . . ?
N18 B2 C121 C122 42.0(7) . . . . ?
N16 B2 C121 C122 151.6(5) . . . . ?
C111 B2 C121 C122 -82.9(7) . . . . ?
C126 C121 C122 C123 -1.5(9) . . . . ?
B2 C121 C122 C123 177.9(6) . . . . ?
C121 C122 C123 C124 1.3(10) . . . . ?
C122 C123 C124 C125 -1.1(10) . . . . ?
C123 C124 C125 C126 1.1(10) . . . . ?
C122 C121 C126 C125 1.5(9) . . . . ?
B2 C121 C126 C125 -177.8(6) . . . . ?
C124 C125 C126 C121 -1.4(10) . . . . ?
C19 N20 C131 C136 49.9(7) . . . . ?
B3 N20 C131 C136 -123.3(6) . . . . ?
C19 N20 C131 C132 -134.2(6) . . . . ?
B3 N20 C131 C132 52.6(8) . . . . ?
C136 C131 C132 C133 -3.3(9) . . . . ?
N20 C131 C132 C133 -179.2(6) . . . . ?
C131 C132 C133 C134 3.1(11) . . . . ?
C132 C133 C134 C135 -1.7(11) . . . . ?
C132 C133 C134 C137 178.5(7) . . . . ?
C133 C134 C135 C136 0.5(10) . . . . ?
C137 C134 C135 C136 -179.6(6) . . . . ?
C132 C131 C136 C135 2.2(9) . . . . ?
N20 C131 C136 C135 178.3(5) . . . . ?
C134 C135 C136 C131 -0.8(9) . . . . ?
C23 N22 C141 C142 -54.6(7) . . . . ?
B3 N22 C141 C142 117.9(6) . . . . ?
C23 N22 C141 C146 130.3(6) . . . . ?
B3 N22 C141 C146 -57.2(7) . . . . ?
C146 C141 C142 C143 0.0(9) . . . . ?
N22 C141 C142 C143 -175.2(5) . . . . ?
C141 C142 C143 C144 -0.1(9) . . . . ?
C142 C143 C144 C145 0.0(9) . . . . ?
C142 C143 C144 C147 177.5(6) . . . . ?
C143 C144 C145 C146 0.4(9) . . . . ?
C147 C144 C145 C146 -177.1(5) . . . . ?
C144 C145 C146 C141 -0.5(9) . . . . ?
C142 C141 C146 C145 0.4(8) . . . . ?
N22 C141 C146 C145 175.5(5) . . . . ?
N22 C23 C151 C156 138.8(6) . . . . ?
N24 C23 C151 C156 -38.9(8) . . . . ?
N22 C23 C151 C152 -42.0(9) . . . . ?
N24 C23 C151 C152 140.3(6) . . . . ?
C156 C151 C152 C153 0.2(10) . . . . ?
C23 C151 C152 C153 -179.1(6) . . . . ?
C151 C152 C153 C154 -1.6(11) . . . . ?
C152 C153 C154 C155 0.9(12) . . . . ?
C152 C153 C154 C157 179.7(7) . . . . ?
C153 C154 C155 C156 1.2(12) . . . . ?
C157 C154 C155 C156 -177.6(7) . . . . ?
C154 C155 C156 C151 -2.7(11) . . . . ?
C152 C151 C156 C155 1.9(10) . . . . ?
C23 C151 C156 C155 -178.8(6) . . . . ?
C171 B3 C161 C166 174.8(5) . . . . ?
N20 B3 C161 C166 51.6(8) . . . . ?
N22 B3 C161 C166 -60.0(7) . . . . ?
C171 B3 C161 C162 -11.0(8) . . . . ?
N20 B3 C161 C162 -134.2(6) . . . . ?
N22 B3 C161 C162 114.1(6) . . . . ?
C166 C161 C162 C163 1.7(10) . . . . ?
B3 C161 C162 C163 -172.7(7) . . . . ?
C161 C162 C163 C164 -4.5(13) . . . . ?
C162 C163 C164 C165 6.2(17) . . . . ?
C163 C164 C165 C166 -4.4(16) . . . . ?
C162 C161 C166 C165 0.1(10) . . . . ?
B3 C161 C166 C165 174.5(6) . . . . ?
C164 C165 C166 C161 0.9(11) . . . . ?
C161 B3 C171 C176 -79.4(8) . . . . ?
N20 B3 C171 C176 46.6(8) . . . . ?
N22 B3 C171 C176 155.5(6) . . . . ?
C161 B3 C171 C172 94.9(7) . . . . ?
N20 B3 C171 C172 -139.1(6) . . . . ?
N22 B3 C171 C172 -30.2(8) . . . . ?
C176 C171 C172 C173 -0.5(10) . . . . ?
B3 C171 C172 C173 -175.2(6) . . . . ?
C171 C172 C173 C174 1.7(11) . . . . ?
C172 C173 C174 C175 -1.4(12) . . . . ?
C173 C174 C175 C176 0.1(13) . . . . ?
C174 C175 C176 C171 1.1(13) . . . . ?
C172 C171 C176 C175 -0.9(10) . . . . ?
B3 C171 C176 C175 174.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        66.83
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.041
#=============================================================================
#  end of cif data for "wue6682" 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
