# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1406577'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 B N'
_chemical_formula_weight         380.25

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.899(2)
_cell_length_b                   13.110(3)
_cell_length_c                   18.036(4)
_cell_angle_alpha                73.51(3)
_cell_angle_beta                 89.05(3)
_cell_angle_gamma                64.38(3)
_cell_volume                     2414.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5263
_cell_measurement_theta_min      1.8103
_cell_measurement_theta_max      27.8744

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD camera'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.6
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25245
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         27.98
_reflns_number_total             11371
_reflns_number_gt                5472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1134P)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     SHELXL
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11371
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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 0.64668(17) 1.13066(16) 0.17820(11) 0.0242(4) Uani 1 1 d . . .
C2 C 0.68026(19) 0.97186(18) 0.11546(12) 0.0189(5) Uani 1 1 d . . .
C3 C 0.6536(2) 0.87548(18) 0.11033(13) 0.0204(5) Uani 1 1 d . . .
C4 C 0.7281(2) 1.16140(19) 0.13187(13) 0.0225(5) Uani 1 1 d . . .
C5 C 0.7204(2) 0.80829(19) 0.05496(13) 0.0202(5) Uani 1 1 d . . .
C6 C 0.4981(2) 0.91457(19) 0.20587(13) 0.0210(5) Uani 1 1 d . . .
C7 C 0.5707(2) 0.84700(18) 0.15397(12) 0.0193(5) Uani 1 1 d . . .
C8 C 0.5199(2) 1.00641(19) 0.21892(13) 0.0221(5) Uani 1 1 d . . .
N2 N 1.04047(18) 0.62215(18) 0.23597(12) 0.0298(5) Uani 1 1 d . . .
C11 C 0.7614(2) 1.00455(19) 0.07270(12) 0.0207(5) Uani 1 1 d . . .
H11 H 0.8030 0.9627 0.0374 0.025 Uiso 1 1 calc R . .
C12 C 0.8925(2) 0.6451(2) 0.33856(13) 0.0245(5) Uani 1 1 d . . .
C13 C 0.5489(2) 0.74483(19) 0.15074(12) 0.0208(5) Uani 1 1 d . . .
C14 C 0.7863(2) 1.09925(19) 0.07885(13) 0.0217(5) Uani 1 1 d . . .
C15 C 0.4563(2) 0.7583(2) 0.09766(13) 0.0250(5) Uani 1 1 d . . .
H15 H 0.4074 0.8344 0.0612 0.030 Uiso 1 1 calc R . .
C16 C 1.0350(2) 0.3814(2) 0.24617(14) 0.0294(6) Uani 1 1 d . . .
H16 H 1.0813 0.4066 0.2080 0.035 Uiso 1 1 calc R . .
C17 C 0.7559(2) 0.6635(2) 0.44773(14) 0.0270(5) Uani 1 1 d . . .
C18 C 0.8284(2) 0.5931(2) 0.39534(13) 0.0265(5) Uani 1 1 d . . .
C19 C 0.3305(2) 0.9539(2) 0.28926(13) 0.0271(5) Uani 1 1 d . . .
H19 H 0.2663 0.9364 0.3129 0.033 Uiso 1 1 calc R . .
C20 C 1.0352(2) 0.7327(2) 0.23100(13) 0.0256(5) Uani 1 1 d . . .
C21 C 0.7566(2) 0.8060(2) -0.07689(14) 0.0266(5) Uani 1 1 d . . .
H21 H 0.7341 0.8438 -0.1314 0.032 Uiso 1 1 calc R . .
C22 C 0.8679(2) 1.1347(2) 0.03279(14) 0.0266(5) Uani 1 1 d . . .
H22 H 0.9073 1.0944 -0.0036 0.032 Uiso 1 1 calc R . .
C23 C 0.8870(2) 0.6387(2) 0.02972(14) 0.0270(5) Uani 1 1 d . . .
H23 H 0.9542 0.5609 0.0488 0.032 Uiso 1 1 calc R . .
C24 C 0.7554(2) 1.2528(2) 0.13835(15) 0.0314(6) Uani 1 1 d . . .
H24 H 0.7184 1.2934 0.1751 0.038 Uiso 1 1 calc R . .
C25 C 0.8922(2) 1.2254(2) 0.03882(15) 0.0307(6) Uani 1 1 d . . .
H25 H 0.9473 1.2477 0.0070 0.037 Uiso 1 1 calc R . .
C26 C 0.9039(2) 0.4147(2) 0.34918(14) 0.0275(5) Uani 1 1 d . . .
C27 C 0.4467(2) 1.0672(2) 0.26858(13) 0.0260(5) Uani 1 1 d . . .
H27 H 0.4624 1.1272 0.2792 0.031 Uiso 1 1 calc R . .
C28 C 0.8343(2) 0.4845(2) 0.40107(14) 0.0284(5) Uani 1 1 d . . .
C29 C 0.4021(2) 0.8900(2) 0.24125(13) 0.0245(5) Uani 1 1 d . . .
H29 H 0.3861 0.8292 0.2323 0.029 Uiso 1 1 calc R . .
C30 C 0.8862(2) 0.7556(2) 0.32891(14) 0.0284(6) Uani 1 1 d . . .
H30 H 0.8335 0.8032 0.3583 0.034 Uiso 1 1 calc R . .
C31 C 0.8348(2) 1.2839(2) 0.09232(15) 0.0320(6) Uani 1 1 d . . .
H31 H 0.8511 1.3468 0.0969 0.038 Uiso 1 1 calc R . .
C32 C 0.9563(2) 0.8008(2) 0.27601(14) 0.0269(5) Uani 1 1 d . . .
C33 C 0.4334(2) 0.6633(2) 0.09657(14) 0.0258(5) Uani 1 1 d . . .
H33 H 0.3684 0.6746 0.0607 0.031 Uiso 1 1 calc R . .
C34 C 0.9718(2) 0.4541(2) 0.29283(13) 0.0252(5) Uani 1 1 d . . .
C35 C 0.9563(2) 0.9109(2) 0.26900(15) 0.0326(6) Uani 1 1 d . . .
H35 H 0.9039 0.9589 0.2983 0.039 Uiso 1 1 calc R . .
B1 B 0.6157(2) 1.0393(2) 0.17200(15) 0.0222(6) Uani 1 1 d . . .
C37 C 1.1094(2) 0.7741(2) 0.18237(14) 0.0304(6) Uani 1 1 d . . .
H37 H 1.1619 0.7281 0.1521 0.036 Uiso 1 1 calc R . .
C38 C 0.7699(2) 0.4308(2) 0.45953(14) 0.0291(6) Uani 1 1 d . . .
B2 B 0.9721(2) 0.5720(3) 0.28710(15) 0.0259(6) Uani 1 1 d . . .
C40 C 0.6892(2) 0.8626(2) -0.02516(13) 0.0254(5) Uani 1 1 d . . .
H40 H 0.6207 0.9396 -0.0446 0.030 Uiso 1 1 calc R . .
C41 C 0.8199(2) 0.6953(2) 0.08204(14) 0.0253(5) Uani 1 1 d . . .
H41 H 0.8423 0.6564 0.1365 0.030 Uiso 1 1 calc R . .
C42 C 0.9033(2) 0.3044(2) 0.35689(15) 0.0357(6) Uani 1 1 d . . .
H42 H 0.8587 0.2765 0.3950 0.043 Uiso 1 1 calc R . .
C43 C 0.5069(2) 0.5517(2) 0.14867(14) 0.0293(6) Uani 1 1 d . . .
H43 H 0.4925 0.4860 0.1483 0.035 Uiso 1 1 calc R . .
C44 C 0.6197(2) 0.63244(19) 0.20281(13) 0.0249(5) Uani 1 1 d . . .
H44 H 0.6823 0.6215 0.2403 0.030 Uiso 1 1 calc R . .
C45 C 0.8572(2) 0.6939(2) -0.04874(14) 0.0263(5) Uani 1 1 d . . .
H45 H 0.9052 0.6556 -0.0839 0.032 Uiso 1 1 calc R . .
C46 C 0.6009(2) 0.5359(2) 0.20114(14) 0.0295(6) Uani 1 1 d . . .
H46 H 0.6524 0.4592 0.2359 0.035 Uiso 1 1 calc R . .
C47 C 1.1061(2) 0.8809(2) 0.17859(14) 0.0318(6) Uani 1 1 d . . .
H47 H 1.1574 0.9081 0.1461 0.038 Uiso 1 1 calc R . .
C50 C 0.3531(2) 1.0425(2) 0.30237(14) 0.0288(6) Uani 1 1 d . . .
H50 H 0.3040 1.0865 0.3347 0.035 Uiso 1 1 calc R . .
C51 C 0.8228(2) 0.3718(2) 0.53621(15) 0.0346(6) Uani 1 1 d . . .
H51 H 0.8991 0.3701 0.5529 0.042 Uiso 1 1 calc R . .
C52 C 1.0285(2) 0.9506(2) 0.22172(14) 0.0314(6) Uani 1 1 d . . .
H52 H 1.0261 1.0252 0.2181 0.038 Uiso 1 1 calc R . .
C53 C 1.0317(2) 0.2756(2) 0.25417(15) 0.0363(6) Uani 1 1 d . . .
H53 H 1.0742 0.2293 0.2214 0.044 Uiso 1 1 calc R . .
C55 C 0.8148(2) 0.6560(2) 0.51626(14) 0.0325(6) Uani 1 1 d . . .
H55 H 0.9011 0.6021 0.5318 0.039 Uiso 1 1 calc R . .
C57 C 0.5636(2) 0.8121(2) 0.47304(15) 0.0365(6) Uani 1 1 d . . .
H57 H 0.4768 0.8651 0.4582 0.044 Uiso 1 1 calc R . .
C58 C 0.7662(2) 0.3147(2) 0.58965(15) 0.0356(6) Uani 1 1 d . . .
H58 H 0.8042 0.2734 0.6420 0.043 Uiso 1 1 calc R . .
C59 C 0.9669(3) 0.2367(2) 0.30969(16) 0.0399(7) Uani 1 1 d . . .
H59 H 0.9657 0.1628 0.3157 0.048 Uiso 1 1 calc R . .
C60 C 0.6249(2) 0.8034(2) 0.54099(15) 0.0374(7) Uani 1 1 d . . .
H60 H 0.5803 0.8511 0.5726 0.045 Uiso 1 1 calc R . .
C61 C 0.6299(2) 0.7427(3) 0.42672(15) 0.0389(7) Uani 1 1 d . . .
H61 H 0.5880 0.7498 0.3798 0.047 Uiso 1 1 calc R . .
C62 C 0.7503(2) 0.7257(2) 0.56263(16) 0.0394(7) Uani 1 1 d . . .
H62 H 0.7925 0.7198 0.6090 0.047 Uiso 1 1 calc R . .
C63 C 0.6560(2) 0.3186(2) 0.56605(16) 0.0383(7) Uani 1 1 d . . .
H63 H 0.6174 0.2791 0.6019 0.046 Uiso 1 1 calc R . .
C65 C 0.6573(3) 0.4333(3) 0.43785(18) 0.0539(9) Uani 1 1 d . . .
H65 H 0.6187 0.4730 0.3855 0.065 Uiso 1 1 calc R . .
C67 C 0.6009(3) 0.3788(3) 0.49125(18) 0.0620(10) Uani 1 1 d . . .
H67 H 0.5226 0.3833 0.4757 0.074 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 C4 1.386(3) . ?
N1 B1 1.429(3) . ?
C2 C11 1.363(3) . ?
C2 C3 1.456(3) . ?
C2 B1 1.520(3) . ?
C3 C7 1.364(3) . ?
C3 C5 1.507(3) . ?
C4 C24 1.405(3) . ?
C4 C14 1.411(3) . ?
C5 C41 1.388(3) . ?
C5 C40 1.392(3) . ?
C6 C29 1.412(3) . ?
C6 C8 1.416(3) . ?
C6 C7 1.480(3) . ?
C7 C13 1.486(3) . ?
C8 C27 1.405(3) . ?
C8 B1 1.545(3) . ?
N2 C20 1.400(3) . ?
N2 B2 1.427(3) . ?
C11 C14 1.428(3) . ?
C11 H11 0.9500 . ?
C12 C30 1.378(3) . ?
C12 C18 1.457(3) . ?
C12 B2 1.539(3) . ?
C13 C44 1.389(3) . ?
C13 C15 1.390(3) . ?
C14 C22 1.412(3) . ?
C15 C33 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C53 1.371(4) . ?
C16 C34 1.414(3) . ?
C16 H16 0.9500 . ?
C17 C61 1.385(3) . ?
C17 C55 1.389(3) . ?
C17 C18 1.506(3) . ?
C18 C28 1.369(3) . ?
C19 C50 1.380(3) . ?
C19 C29 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C37 1.401(3) . ?
C20 C32 1.414(3) . ?
C21 C40 1.385(3) . ?
C21 C45 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.371(3) . ?
C22 H22 0.9500 . ?
C23 C45 1.365(3) . ?
C23 C41 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C31 1.364(3) . ?
C24 H24 0.9500 . ?
C25 C31 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C34 1.410(3) . ?
C26 C42 1.416(4) . ?
C26 C28 1.484(3) . ?
C27 C50 1.377(3) . ?
C27 H27 0.9500 . ?
C28 C38 1.488(3) . ?
C29 H29 0.9500 . ?
C30 C32 1.428(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.412(3) . ?
C33 C43 1.389(3) . ?
C33 H33 0.9500 . ?
C34 B2 1.521(4) . ?
C35 C52 1.359(3) . ?
C35 H35 0.9500 . ?
C37 C47 1.365(4) . ?
C37 H37 0.9500 . ?
C38 C51 1.381(3) . ?
C38 C65 1.386(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C59 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C46 1.383(3) . ?
C43 H43 0.9500 . ?
C44 C46 1.385(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.394(3) . ?
C47 H47 0.9500 . ?
C50 H50 0.9500 . ?
C51 C58 1.397(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C59 1.372(4) . ?
C53 H53 0.9500 . ?
C55 C62 1.389(3) . ?
C55 H55 0.9500 . ?
C57 C60 1.388(4) . ?
C57 C61 1.392(4) . ?
C57 H57 0.9500 . ?
C58 C63 1.360(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C62 1.377(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C67 1.360(4) . ?
C63 H63 0.9500 . ?
C65 C67 1.375(4) . ?
C65 H65 0.9500 . ?
C67 H67 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 B1 121.6(2) . . ?
C11 C2 C3 123.5(2) . . ?
C11 C2 B1 117.8(2) . . ?
C3 C2 B1 118.7(2) . . ?
C7 C3 C2 121.2(2) . . ?
C7 C3 C5 121.0(2) . . ?
C2 C3 C5 117.88(19) . . ?
N1 C4 C24 120.4(2) . . ?
N1 C4 C14 120.1(2) . . ?
C24 C4 C14 119.5(2) . . ?
C41 C5 C40 118.5(2) . . ?
C41 C5 C3 121.2(2) . . ?
C40 C5 C3 120.15(19) . . ?
C29 C6 C8 119.0(2) . . ?
C29 C6 C7 119.5(2) . . ?
C8 C6 C7 121.4(2) . . ?
C3 C7 C6 122.8(2) . . ?
C3 C7 C13 120.5(2) . . ?
C6 C7 C13 116.76(19) . . ?
C27 C8 C6 118.2(2) . . ?
C27 C8 B1 124.5(2) . . ?
C6 C8 B1 117.1(2) . . ?
C20 N2 B2 122.7(2) . . ?
C2 C11 C14 122.5(2) . . ?
C2 C11 H11 118.7 . . ?
C14 C11 H11 118.7 . . ?
C30 C12 C18 123.5(2) . . ?
C30 C12 B2 118.4(2) . . ?
C18 C12 B2 118.1(2) . . ?
C44 C13 C15 117.9(2) . . ?
C44 C13 C7 120.2(2) . . ?
C15 C13 C7 121.8(2) . . ?
C4 C14 C22 117.7(2) . . ?
C4 C14 C11 120.1(2) . . ?
C22 C14 C11 122.2(2) . . ?
C33 C15 C13 121.6(2) . . ?
C33 C15 H15 119.2 . . ?
C13 C15 H15 119.2 . . ?
C53 C16 C34 122.2(2) . . ?
C53 C16 H16 118.9 . . ?
C34 C16 H16 118.9 . . ?
C61 C17 C55 118.0(2) . . ?
C61 C17 C18 120.8(2) . . ?
C55 C17 C18 121.1(2) . . ?
C28 C18 C12 121.3(2) . . ?
C28 C18 C17 121.4(2) . . ?
C12 C18 C17 117.3(2) . . ?
C50 C19 C29 119.9(2) . . ?
C50 C19 H19 120.0 . . ?
C29 C19 H19 120.0 . . ?
N2 C20 C37 119.8(2) . . ?
N2 C20 C32 119.7(2) . . ?
C37 C20 C32 120.5(2) . . ?
C40 C21 C45 119.8(2) . . ?
C40 C21 H21 120.1 . . ?
C45 C21 H21 120.1 . . ?
C25 C22 C14 122.2(2) . . ?
C25 C22 H22 118.9 . . ?
C14 C22 H22 118.9 . . ?
C45 C23 C41 120.7(2) . . ?
C45 C23 H23 119.6 . . ?
C41 C23 H23 119.6 . . ?
C31 C24 C4 120.5(2) . . ?
C31 C24 H24 119.7 . . ?
C4 C24 H24 119.7 . . ?
C22 C25 C31 118.7(2) . . ?
C22 C25 H25 120.6 . . ?
C31 C25 H25 120.6 . . ?
C34 C26 C42 118.8(2) . . ?
C34 C26 C28 122.1(2) . . ?
C42 C26 C28 119.1(2) . . ?
C50 C27 C8 122.0(2) . . ?
C50 C27 H27 119.0 . . ?
C8 C27 H27 119.0 . . ?
C18 C28 C26 122.0(2) . . ?
C18 C28 C38 121.4(2) . . ?
C26 C28 C38 116.6(2) . . ?
C19 C29 C6 120.8(2) . . ?
C19 C29 H29 119.6 . . ?
C6 C29 H29 119.6 . . ?
C12 C30 C32 122.0(2) . . ?
C12 C30 H30 119.0 . . ?
C32 C30 H30 119.0 . . ?
C24 C31 C25 121.3(2) . . ?
C24 C31 H31 119.3 . . ?
C25 C31 H31 119.3 . . ?
C35 C32 C20 116.9(2) . . ?
C35 C32 C30 122.5(2) . . ?
C20 C32 C30 120.5(2) . . ?
C43 C33 C15 119.1(2) . . ?
C43 C33 H33 120.5 . . ?
C15 C33 H33 120.5 . . ?
C26 C34 C16 117.9(2) . . ?
C26 C34 B2 117.3(2) . . ?
C16 C34 B2 124.8(2) . . ?
C52 C35 C32 122.2(2) . . ?
C52 C35 H35 118.9 . . ?
C32 C35 H35 118.9 . . ?
N1 B1 C2 117.8(2) . . ?
N1 B1 C8 123.6(2) . . ?
C2 B1 C8 118.6(2) . . ?
C47 C37 C20 119.8(2) . . ?
C47 C37 H37 120.1 . . ?
C20 C37 H37 120.1 . . ?
C51 C38 C65 117.7(2) . . ?
C51 C38 C28 121.4(2) . . ?
C65 C38 C28 120.9(2) . . ?
N2 B2 C34 124.6(2) . . ?
N2 B2 C12 116.5(2) . . ?
C34 B2 C12 118.8(2) . . ?
C21 C40 C5 120.9(2) . . ?
C21 C40 H40 119.5 . . ?
C5 C40 H40 119.5 . . ?
C5 C41 C23 120.3(2) . . ?
C5 C41 H41 119.9 . . ?
C23 C41 H41 119.9 . . ?
C59 C42 C26 120.9(2) . . ?
C59 C42 H42 119.5 . . ?
C26 C42 H42 119.5 . . ?
C46 C43 C33 120.2(2) . . ?
C46 C43 H43 119.9 . . ?
C33 C43 H43 119.9 . . ?
C46 C44 C13 121.3(2) . . ?
C46 C44 H44 119.3 . . ?
C13 C44 H44 119.3 . . ?
C23 C45 C21 119.8(2) . . ?
C23 C45 H45 120.1 . . ?
C21 C45 H45 120.1 . . ?
C43 C46 C44 119.8(2) . . ?
C43 C46 H46 120.1 . . ?
C44 C46 H46 120.1 . . ?
C37 C47 C52 121.0(2) . . ?
C37 C47 H47 119.5 . . ?
C52 C47 H47 119.5 . . ?
C27 C50 C19 120.0(2) . . ?
C27 C50 H50 120.0 . . ?
C19 C50 H50 120.0 . . ?
C38 C51 C58 121.1(2) . . ?
C38 C51 H51 119.4 . . ?
C58 C51 H51 119.4 . . ?
C35 C52 C47 119.5(2) . . ?
C35 C52 H52 120.3 . . ?
C47 C52 H52 120.3 . . ?
C16 C53 C59 119.8(2) . . ?
C16 C53 H53 120.1 . . ?
C59 C53 H53 120.1 . . ?
C62 C55 C17 121.5(2) . . ?
C62 C55 H55 119.3 . . ?
C17 C55 H55 119.3 . . ?
C60 C57 C61 119.6(2) . . ?
C60 C57 H57 120.2 . . ?
C61 C57 H57 120.2 . . ?
C63 C58 C51 119.4(2) . . ?
C63 C58 H58 120.3 . . ?
C51 C58 H58 120.3 . . ?
C53 C59 C42 120.4(3) . . ?
C53 C59 H59 119.8 . . ?
C42 C59 H59 119.8 . . ?
C62 C60 C57 120.0(2) . . ?
C62 C60 H60 120.0 . . ?
C57 C60 H60 120.0 . . ?
C17 C61 C57 121.2(2) . . ?
C17 C61 H61 119.4 . . ?
C57 C61 H61 119.4 . . ?
C60 C62 C55 119.7(3) . . ?
C60 C62 H62 120.2 . . ?
C55 C62 H62 120.2 . . ?
C58 C63 C67 120.2(3) . . ?
C58 C63 H63 119.9 . . ?
C67 C63 H63 119.9 . . ?
C67 C65 C38 120.8(3) . . ?
C67 C65 H65 119.6 . . ?
C38 C65 H65 119.6 . . ?
C63 C67 C65 120.7(3) . . ?
C63 C67 H67 119.6 . . ?
C65 C67 H67 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C2 C3 C7 -179.4(2) . . . . ?
B1 C2 C3 C7 1.3(3) . . . . ?
C11 C2 C3 C5 0.4(3) . . . . ?
B1 C2 C3 C5 -178.92(18) . . . . ?
B1 N1 C4 C24 179.0(2) . . . . ?
B1 N1 C4 C14 -2.3(3) . . . . ?
C7 C3 C5 C41 -75.9(3) . . . . ?
C2 C3 C5 C41 104.3(2) . . . . ?
C7 C3 C5 C40 109.1(3) . . . . ?
C2 C3 C5 C40 -70.7(3) . . . . ?
C2 C3 C7 C6 3.1(3) . . . . ?
C5 C3 C7 C6 -176.65(19) . . . . ?
C2 C3 C7 C13 -177.19(19) . . . . ?
C5 C3 C7 C13 3.0(3) . . . . ?
C29 C6 C7 C3 171.6(2) . . . . ?
C8 C6 C7 C3 -6.2(3) . . . . ?
C29 C6 C7 C13 -8.0(3) . . . . ?
C8 C6 C7 C13 174.07(19) . . . . ?
C29 C6 C8 C27 1.7(3) . . . . ?
C7 C6 C8 C27 179.61(19) . . . . ?
C29 C6 C8 B1 -173.50(19) . . . . ?
C7 C6 C8 B1 4.4(3) . . . . ?
C3 C2 C11 C14 -179.8(2) . . . . ?
B1 C2 C11 C14 -0.5(3) . . . . ?
C3 C7 C13 C44 91.4(3) . . . . ?
C6 C7 C13 C44 -88.9(3) . . . . ?
C3 C7 C13 C15 -90.3(3) . . . . ?
C6 C7 C13 C15 89.4(3) . . . . ?
N1 C4 C14 C22 179.66(19) . . . . ?
C24 C4 C14 C22 -1.6(3) . . . . ?
N1 C4 C14 C11 0.1(3) . . . . ?
C24 C4 C14 C11 178.8(2) . . . . ?
C2 C11 C14 C4 1.4(3) . . . . ?
C2 C11 C14 C22 -178.2(2) . . . . ?
C44 C13 C15 C33 0.6(3) . . . . ?
C7 C13 C15 C33 -177.8(2) . . . . ?
C30 C12 C18 C28 177.9(2) . . . . ?
B2 C12 C18 C28 -2.5(3) . . . . ?
C30 C12 C18 C17 -2.4(3) . . . . ?
B2 C12 C18 C17 177.2(2) . . . . ?
C61 C17 C18 C28 -89.3(3) . . . . ?
C55 C17 C18 C28 94.4(3) . . . . ?
C61 C17 C18 C12 91.0(3) . . . . ?
C55 C17 C18 C12 -85.3(3) . . . . ?
B2 N2 C20 C37 176.9(2) . . . . ?
B2 N2 C20 C32 -2.2(3) . . . . ?
C4 C14 C22 C25 0.6(3) . . . . ?
C11 C14 C22 C25 -179.8(2) . . . . ?
N1 C4 C24 C31 -179.4(2) . . . . ?
C14 C4 C24 C31 1.8(3) . . . . ?
C14 C22 C25 C31 0.2(4) . . . . ?
C6 C8 C27 C50 -2.1(3) . . . . ?
B1 C8 C27 C50 172.8(2) . . . . ?
C12 C18 C28 C26 -1.2(4) . . . . ?
C17 C18 C28 C26 179.2(2) . . . . ?
C12 C18 C28 C38 179.4(2) . . . . ?
C17 C18 C28 C38 -0.3(3) . . . . ?
C34 C26 C28 C18 2.4(4) . . . . ?
C42 C26 C28 C18 -178.3(2) . . . . ?
C34 C26 C28 C38 -178.2(2) . . . . ?
C42 C26 C28 C38 1.2(3) . . . . ?
C50 C19 C29 C6 0.2(3) . . . . ?
C8 C6 C29 C19 -0.8(3) . . . . ?
C7 C6 C29 C19 -178.8(2) . . . . ?
C18 C12 C30 C32 176.1(2) . . . . ?
B2 C12 C30 C32 -3.5(3) . . . . ?
C4 C24 C31 C25 -1.0(4) . . . . ?
C22 C25 C31 C24 0.0(4) . . . . ?
N2 C20 C32 C35 179.4(2) . . . . ?
C37 C20 C32 C35 0.3(3) . . . . ?
N2 C20 C32 C30 2.7(3) . . . . ?
C37 C20 C32 C30 -176.4(2) . . . . ?
C12 C30 C32 C35 -176.2(2) . . . . ?
C12 C30 C32 C20 0.3(3) . . . . ?
C13 C15 C33 C43 -1.5(4) . . . . ?
C42 C26 C34 C16 0.7(3) . . . . ?
C28 C26 C34 C16 -180.0(2) . . . . ?
C42 C26 C34 B2 -179.0(2) . . . . ?
C28 C26 C34 B2 0.4(3) . . . . ?
C53 C16 C34 C26 0.1(4) . . . . ?
C53 C16 C34 B2 179.8(2) . . . . ?
C20 C32 C35 C52 -0.3(3) . . . . ?
C30 C32 C35 C52 176.3(2) . . . . ?
C4 N1 B1 C2 3.0(3) . . . . ?
C4 N1 B1 C8 -176.4(2) . . . . ?
C11 C2 B1 N1 -1.6(3) . . . . ?
C3 C2 B1 N1 177.76(19) . . . . ?
C11 C2 B1 C8 177.90(19) . . . . ?
C3 C2 B1 C8 -2.8(3) . . . . ?
C27 C8 B1 N1 4.5(4) . . . . ?
C6 C8 B1 N1 179.3(2) . . . . ?
C27 C8 B1 C2 -175.0(2) . . . . ?
C6 C8 B1 C2 -0.1(3) . . . . ?
N2 C20 C37 C47 -178.8(2) . . . . ?
C32 C20 C37 C47 0.3(3) . . . . ?
C18 C28 C38 C51 -81.1(3) . . . . ?
C26 C28 C38 C51 99.5(3) . . . . ?
C18 C28 C38 C65 102.2(3) . . . . ?
C26 C28 C38 C65 -77.2(3) . . . . ?
C20 N2 B2 C34 178.1(2) . . . . ?
C20 N2 B2 C12 -1.0(3) . . . . ?
C26 C34 B2 N2 177.0(2) . . . . ?
C16 C34 B2 N2 -2.6(4) . . . . ?
C26 C34 B2 C12 -3.9(3) . . . . ?
C16 C34 B2 C12 176.4(2) . . . . ?
C30 C12 B2 N2 3.8(3) . . . . ?
C18 C12 B2 N2 -175.81(19) . . . . ?
C30 C12 B2 C34 -175.4(2) . . . . ?
C18 C12 B2 C34 5.1(3) . . . . ?
C45 C21 C40 C5 -0.4(4) . . . . ?
C41 C5 C40 C21 -0.7(4) . . . . ?
C3 C5 C40 C21 174.5(2) . . . . ?
C40 C5 C41 C23 0.5(3) . . . . ?
C3 C5 C41 C23 -174.6(2) . . . . ?
C45 C23 C41 C5 0.9(4) . . . . ?
C34 C26 C42 C59 -0.7(4) . . . . ?
C28 C26 C42 C59 180.0(2) . . . . ?
C15 C33 C43 C46 0.4(4) . . . . ?
C15 C13 C44 C46 1.3(3) . . . . ?
C7 C13 C44 C46 179.8(2) . . . . ?
C41 C23 C45 C21 -2.0(4) . . . . ?
C40 C21 C45 C23 1.8(4) . . . . ?
C33 C43 C46 C44 1.5(4) . . . . ?
C13 C44 C46 C43 -2.4(4) . . . . ?
C20 C37 C47 C52 -0.9(4) . . . . ?
C8 C27 C50 C19 1.5(4) . . . . ?
C29 C19 C50 C27 -0.5(4) . . . . ?
C65 C38 C51 C58 1.2(4) . . . . ?
C28 C38 C51 C58 -175.6(2) . . . . ?
C32 C35 C52 C47 -0.2(4) . . . . ?
C37 C47 C52 C35 0.8(4) . . . . ?
C34 C16 C53 C59 -0.9(4) . . . . ?
C61 C17 C55 C62 -0.2(4) . . . . ?
C18 C17 C55 C62 176.2(3) . . . . ?
C38 C51 C58 C63 -0.9(4) . . . . ?
C16 C53 C59 C42 0.9(4) . . . . ?
C26 C42 C59 C53 -0.2(4) . . . . ?
C61 C57 C60 C62 -0.6(4) . . . . ?
C55 C17 C61 C57 -0.6(4) . . . . ?
C18 C17 C61 C57 -177.0(3) . . . . ?
C60 C57 C61 C17 1.0(4) . . . . ?
C57 C60 C62 C55 -0.2(4) . . . . ?
C17 C55 C62 C60 0.6(4) . . . . ?
C51 C58 C63 C67 -0.7(4) . . . . ?
C51 C38 C65 C67 0.1(5) . . . . ?
C28 C38 C65 C67 176.9(3) . . . . ?
C58 C63 C67 C65 2.1(5) . . . . ?
C38 C65 C67 C63 -1.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.068


# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
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 -0.012 0.012 0.488 603 160 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_sa_sqd
_database_code_depnum_ccdc_archive 'CCDC 1406578'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 B N'
_chemical_formula_weight         481.37

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.942(2)
_cell_length_b                   16.900(4)
_cell_length_c                   18.738(4)
_cell_angle_alpha                105.481(6)
_cell_angle_beta                 92.118(4)
_cell_angle_gamma                92.215(5)
_cell_volume                     3028.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2468
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9869
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD camera'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.6
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33253
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10571
_reflns_number_gt                5552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0916P)²+0.5636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10571
_refine_ls_number_parameters     691
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1833
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.4447(4) 0.7749(2) 0.39021(19) 0.0320(9) Uani 1 1 d . . .
B2 B 0.2625(4) 0.5141(2) 0.8647(2) 0.0381(10) Uani 1 1 d . . .
C1 C 0.3022(3) 0.67881(19) 0.43793(18) 0.0352(8) Uani 1 1 d . . .
C2 C 0.2886(4) 0.6078(2) 0.4612(2) 0.0447(9) Uani 1 1 d . . .
H2A H 0.3623 0.5732 0.4590 0.054 Uiso 1 1 calc R . .
C3 C 0.1684(4) 0.5872(2) 0.4875(3) 0.0651(12) Uani 1 1 d . . .
H3 H 0.1603 0.5390 0.5043 0.078 Uiso 1 1 calc R . .
C4 C 0.0586(4) 0.6363(2) 0.4898(3) 0.0674(13) Uani 1 1 d . . .
H4 H -0.0246 0.6212 0.5072 0.081 Uiso 1 1 calc R . .
C5 C 0.0717(4) 0.7060(2) 0.4669(2) 0.0501(10) Uani 1 1 d . . .
H5 H -0.0040 0.7389 0.4683 0.060 Uiso 1 1 calc R . .
C6 C 0.1930(3) 0.7312(2) 0.44144(18) 0.0373(8) Uani 1 1 d . . .
C7 C 0.2093(3) 0.8068(2) 0.42199(17) 0.0373(8) Uani 1 1 d . . .
H7 H 0.1344 0.8406 0.4248 0.045 Uiso 1 1 calc R . .
C8 C 0.3287(3) 0.83277(19) 0.39939(17) 0.0333(8) Uani 1 1 d . . .
C9 C 0.3512(3) 0.91234(18) 0.38338(16) 0.0328(8) Uani 1 1 d . . .
C10 C 0.4742(3) 0.93554(19) 0.36296(16) 0.0335(8) Uani 1 1 d . . .
C11 C 0.5894(3) 0.88140(19) 0.35155(16) 0.0339(8) Uani 1 1 d . . .
C12 C 0.7105(3) 0.9084(2) 0.32731(18) 0.0408(9) Uani 1 1 d . . .
H12 H 0.7204 0.9629 0.3227 0.049 Uiso 1 1 calc R . .
C13 C 0.8156(3) 0.8565(2) 0.31002(18) 0.0404(9) Uani 1 1 d . . .
H13 H 0.8964 0.8756 0.2933 0.048 Uiso 1 1 calc R . .
C14 C 0.8044(3) 0.77606(19) 0.31686(17) 0.0370(8) Uani 1 1 d . . .
C15 C 0.6865(3) 0.75032(19) 0.34399(17) 0.0349(8) Uani 1 1 d . . .
H15 H 0.6795 0.6966 0.3507 0.042 Uiso 1 1 calc R . .
C16 C 0.5780(3) 0.80130(18) 0.36165(16) 0.0327(8) Uani 1 1 d . . .
C17 C 0.2368(3) 0.96927(19) 0.39257(18) 0.0357(8) Uani 1 1 d . . .
C18 C 0.1551(4) 0.9730(2) 0.3318(2) 0.0467(9) Uani 1 1 d . . .
H18 H 0.1732 0.9407 0.2836 0.056 Uiso 1 1 calc R . .
C19 C 0.0475(4) 1.0239(2) 0.3414(2) 0.0577(11) Uani 1 1 d . . .
H19 H -0.0070 1.0270 0.2996 0.069 Uiso 1 1 calc R . .
C20 C 0.0192(4) 1.0698(2) 0.4109(3) 0.0591(11) Uani 1 1 d . . .
H20 H -0.0556 1.1040 0.4172 0.071 Uiso 1 1 calc R . .
C21 C 0.0992(4) 1.0665(2) 0.4716(2) 0.0617(12) Uani 1 1 d . . .
H21 H 0.0798 1.0984 0.5197 0.074 Uiso 1 1 calc R . .
C22 C 0.2076(4) 1.0166(2) 0.4623(2) 0.0517(10) Uani 1 1 d . . .
H22 H 0.2629 1.0148 0.5042 0.062 Uiso 1 1 calc R . .
C23 C 0.5012(3) 1.01865(18) 0.35139(17) 0.0346(8) Uani 1 1 d . . .
C24 C 0.4884(4) 1.0320(2) 0.28196(19) 0.0456(9) Uani 1 1 d . . .
H24 H 0.4525 0.9889 0.2413 0.055 Uiso 1 1 calc R . .
C25 C 0.5266(4) 1.1071(2) 0.2703(2) 0.0519(10) Uani 1 1 d . . .
H25 H 0.5160 1.1154 0.2222 0.062 Uiso 1 1 calc R . .
C26 C 0.5800(4) 1.1696(2) 0.3286(3) 0.0605(11) Uani 1 1 d . . .
H26 H 0.6093 1.2208 0.3210 0.073 Uiso 1 1 calc R . .
C27 C 0.5904(4) 1.1571(2) 0.3985(2) 0.0619(12) Uani 1 1 d . . .
H27 H 0.6246 1.2006 0.4394 0.074 Uiso 1 1 calc R . .
C28 C 0.5524(4) 1.0834(2) 0.4094(2) 0.0487(10) Uani 1 1 d . . .
H28 H 0.5611 1.0760 0.4579 0.058 Uiso 1 1 calc R . .
C29 C 0.9144(3) 0.7231(2) 0.29692(18) 0.0364(8) Uani 1 1 d . . .
C30 C 1.0091(3) 0.6813(2) 0.28001(17) 0.0366(8) Uani 1 1 d . . .
C31 C 1.1232(3) 0.6325(2) 0.26161(17) 0.0355(8) Uani 1 1 d . . .
C32 C 1.2340(3) 0.6630(2) 0.23200(18) 0.0445(9) Uani 1 1 d . . .
H32 H 1.2324 0.7153 0.2223 0.053 Uiso 1 1 calc R . .
C33 C 1.3459(4) 0.6169(3) 0.2169(2) 0.0572(11) Uani 1 1 d . . .
H33 H 1.4220 0.6375 0.1970 0.069 Uiso 1 1 calc R . .
C34 C 1.3473(4) 0.5406(3) 0.2308(2) 0.0642(13) Uani 1 1 d . . .
H34 H 1.4243 0.5088 0.2199 0.077 Uiso 1 1 calc R . .
C35 C 1.2386(5) 0.5100(3) 0.2603(2) 0.0639(12) Uani 1 1 d . . .
H35 H 1.2406 0.4576 0.2699 0.077 Uiso 1 1 calc R . .
C36 C 1.1267(4) 0.5562(2) 0.2757(2) 0.0513(10) Uani 1 1 d . . .
H36 H 1.0513 0.5355 0.2962 0.062 Uiso 1 1 calc R . .
C37 C 0.1419(3) 0.4213(2) 0.9265(2) 0.0435(9) Uani 1 1 d . . .
C38 C 0.0666(4) 0.3475(2) 0.9211(2) 0.0525(10) Uani 1 1 d . . .
H38 H 0.0435 0.3102 0.8741 0.063 Uiso 1 1 calc R . .
C39 C 0.0268(4) 0.3305(3) 0.9855(3) 0.0607(11) Uani 1 1 d . . .
H39 H -0.0238 0.2807 0.9821 0.073 Uiso 1 1 calc R . .
C40 C 0.0581(4) 0.3836(2) 1.0548(2) 0.0548(10) Uani 1 1 d . . .
H40 H 0.0293 0.3703 1.0982 0.066 Uiso 1 1 calc R . .
C41 C 0.1311(3) 0.4558(2) 1.0602(2) 0.0482(9) Uani 1 1 d . . .
H41 H 0.1517 0.4926 1.1077 0.058 Uiso 1 1 calc R . .
C42 C 0.1765(3) 0.4764(2) 0.99632(19) 0.0426(9) Uani 1 1 d . . .
C43 C 0.2554(3) 0.5502(2) 1.00155(18) 0.0396(8) Uani 1 1 d . . .
H43 H 0.2766 0.5866 1.0492 0.048 Uiso 1 1 calc R . .
C44 C 0.3018(3) 0.5708(2) 0.94034(18) 0.0370(8) Uani 1 1 d . . .
C45 C 0.3844(3) 0.6442(2) 0.94387(17) 0.0361(8) Uani 1 1 d . . .
C46 C 0.4264(3) 0.6629(2) 0.88229(18) 0.0384(8) Uani 1 1 d . . .
C47 C 0.3917(3) 0.61021(19) 0.80664(17) 0.0354(8) Uani 1 1 d . . .
C48 C 0.4377(4) 0.6329(2) 0.74461(18) 0.0422(9) Uani 1 1 d . . .
H48 H 0.4859 0.6842 0.7514 0.051 Uiso 1 1 calc R . .
C49 C 0.4139(4) 0.5816(2) 0.67351(18) 0.0423(9) Uani 1 1 d . . .
H49 H 0.4467 0.5981 0.6324 0.051 Uiso 1 1 calc R . .
C50 C 0.3429(3) 0.5068(2) 0.66182(17) 0.0361(8) Uani 1 1 d . . .
C51 C 0.2908(3) 0.4866(2) 0.72276(17) 0.0357(8) Uani 1 1 d . . .
H51 H 0.2373 0.4369 0.7145 0.043 Uiso 1 1 calc R . .
C52 C 0.3129(3) 0.53546(19) 0.79567(17) 0.0334(8) Uani 1 1 d . . .
C53 C 0.4279(4) 0.6994(2) 1.01959(18) 0.0415(9) Uani 1 1 d . . .
C54 C 0.3464(4) 0.7604(2) 1.05653(19) 0.0502(10) Uani 1 1 d . . .
H54 H 0.2626 0.7679 1.0339 0.060 Uiso 1 1 calc R . .
C55 C 0.3859(5) 0.8102(2) 1.1259(2) 0.0624(12) Uani 1 1 d . . .
H55 H 0.3301 0.8524 1.1504 0.075 Uiso 1 1 calc R . .
C56 C 0.5062(6) 0.7986(3) 1.1594(2) 0.0754(14) Uani 1 1 d . . .
H56 H 0.5334 0.8326 1.2073 0.090 Uiso 1 1 calc R . .
C57 C 0.5867(5) 0.7381(3) 1.1237(2) 0.0763(14) Uani 1 1 d . . .
H57 H 0.6700 0.7304 1.1468 0.092 Uiso 1 1 calc R . .
C58 C 0.5477(4) 0.6884(2) 1.0545(2) 0.0600(11) Uani 1 1 d . . .
H58 H 0.6037 0.6460 1.0305 0.072 Uiso 1 1 calc R . .
C59 C 0.5192(4) 0.7373(2) 0.89002(18) 0.0458(9) Uani 1 1 d . . .
C60 C 0.4718(5) 0.8157(2) 0.9086(2) 0.0611(12) Uani 1 1 d . . .
H60 H 0.3780 0.8227 0.9142 0.073 Uiso 1 1 calc R . .
C61 C 0.5580(7) 0.8831(3) 0.9189(2) 0.0814(15) Uani 1 1 d . . .
H61 H 0.5232 0.9364 0.9320 0.098 Uiso 1 1 calc R . .
C62 C 0.6937(7) 0.8755(3) 0.9108(3) 0.0897(18) Uani 1 1 d . . .
H62 H 0.7525 0.9229 0.9184 0.108 Uiso 1 1 calc R . .
C63 C 0.7447(5) 0.7966(3) 0.8913(2) 0.0812(15) Uani 1 1 d . . .
H63 H 0.8385 0.7901 0.8851 0.097 Uiso 1 1 calc R . .
C64 C 0.6571(4) 0.7284(3) 0.8810(2) 0.0585(11) Uani 1 1 d . . .
H64 H 0.6912 0.6750 0.8678 0.070 Uiso 1 1 calc R . .
C65 C 0.3246(3) 0.4506(2) 0.58898(18) 0.0348(8) Uani 1 1 d . . .
C66 C 0.3109(3) 0.40189(19) 0.52951(17) 0.0332(8) Uani 1 1 d . . .
C67 C 0.2914(3) 0.34222(19) 0.45825(17) 0.0332(8) Uani 1 1 d . . .
C68 C 0.2754(4) 0.3662(2) 0.39357(18) 0.0466(9) Uani 1 1 d . . .
H68 H 0.2784 0.4230 0.3957 0.056 Uiso 1 1 calc R . .
C69 C 0.2553(4) 0.3087(2) 0.32625(19) 0.0548(11) Uani 1 1 d . . .
H69 H 0.2454 0.3261 0.2822 0.066 Uiso 1 1 calc R . .
C70 C 0.2494(4) 0.2261(2) 0.32228(19) 0.0487(10) Uani 1 1 d . . .
H70 H 0.2336 0.1865 0.2758 0.058 Uiso 1 1 calc R . .
C71 C 0.2663(4) 0.2015(2) 0.3852(2) 0.0485(10) Uani 1 1 d . . .
H71 H 0.2647 0.1445 0.3823 0.058 Uiso 1 1 calc R . .
C72 C 0.2856(3) 0.2585(2) 0.45347(18) 0.0415(9) Uani 1 1 d . . .
H72 H 0.2950 0.2405 0.4972 0.050 Uiso 1 1 calc R . .
N1 N 0.4220(3) 0.70106(15) 0.41109(14) 0.0357(7) Uani 1 1 d D . .
H1 H 0.483(3) 0.6633(15) 0.4125(17) 0.043 Uiso 1 1 d D . .
N2 N 0.1843(3) 0.44074(18) 0.86308(16) 0.0432(7) Uani 1 1 d D . .
H2 H 0.164(3) 0.4017(15) 0.8207(11) 0.052 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.417(5) . ?
B1 C8 1.526(5) . ?
B1 C16 1.542(5) . ?
B2 N2 1.431(5) . ?
B2 C44 1.511(5) . ?
B2 C52 1.529(5) . ?
C1 C2 1.386(5) . ?
C1 N1 1.387(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.376(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(5) . ?
C7 C8 1.370(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.465(4) . ?
C9 C10 1.368(4) . ?
C9 C17 1.503(4) . ?
C10 C11 1.480(4) . ?
C10 C23 1.493(4) . ?
C11 C12 1.404(5) . ?
C11 C16 1.417(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C14 C29 1.436(5) . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.385(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 C28 1.385(4) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.357(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.200(4) . ?
C30 C31 1.426(5) . ?
C31 C36 1.387(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N2 1.390(4) . ?
C37 C38 1.407(5) . ?
C37 C42 1.411(5) . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.417(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.426(5) . ?
C43 C44 1.374(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.447(5) . ?
C45 C46 1.351(5) . ?
C45 C53 1.513(4) . ?
C46 C47 1.479(4) . ?
C46 C59 1.503(5) . ?
C47 C48 1.404(5) . ?
C47 C52 1.423(4) . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(4) . ?
C50 C65 1.440(4) . ?
C51 C52 1.399(4) . ?
C51 H51 0.9500 . ?
C53 C58 1.381(5) . ?
C53 C54 1.386(5) . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.368(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.383(5) . ?
C59 C64 1.396(5) . ?
C60 C61 1.365(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.405(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.195(4) . ?
C66 C67 1.444(4) . ?
C67 C68 1.382(4) . ?
C67 C72 1.393(4) . ?
C68 C69 1.373(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.358(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N1 H1 0.902(10) . ?
N2 H2 0.896(10) . ?

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
N1 B1 C8 116.6(3) . . ?
N1 B1 C16 124.8(3) . . ?
C8 B1 C16 118.6(3) . . ?
N2 B2 C44 116.6(3) . . ?
N2 B2 C52 124.0(3) . . ?
C44 B2 C52 119.3(3) . . ?
C2 C1 N1 121.4(3) . . ?
C2 C1 C6 120.5(3) . . ?
N1 C1 C6 118.1(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C7 122.5(3) . . ?
C1 C6 C7 120.6(3) . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 123.9(3) . . ?
C7 C8 B1 117.8(3) . . ?
C9 C8 B1 118.3(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 C17 120.7(3) . . ?
C8 C9 C17 118.2(3) . . ?
C9 C10 C11 123.0(3) . . ?
C9 C10 C23 121.6(3) . . ?
C11 C10 C23 115.3(3) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 C10 119.6(3) . . ?
C16 C11 C10 121.1(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C29 122.0(3) . . ?
C13 C14 C29 119.5(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 B1 123.8(3) . . ?
C11 C16 B1 117.6(3) . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 C9 120.5(3) . . ?
C18 C17 C9 120.7(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 117.6(3) . . ?
C24 C23 C10 121.7(3) . . ?
C28 C23 C10 120.4(3) . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C30 C29 C14 177.6(4) . . ?
C29 C30 C31 178.6(4) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 C30 120.3(3) . . ?
C32 C31 C30 120.0(3) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
N2 C37 C38 120.5(3) . . ?
N2 C37 C42 118.9(3) . . ?
C38 C37 C42 120.6(4) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 118.0(3) . . ?
C37 C42 C43 120.3(3) . . ?
C41 C42 C43 121.7(3) . . ?
C44 C43 C42 122.5(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 123.9(3) . . ?
C43 C44 B2 118.2(3) . . ?
C45 C44 B2 117.9(3) . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 C53 119.9(3) . . ?
C44 C45 C53 118.0(3) . . ?
C45 C46 C47 122.7(3) . . ?
C45 C46 C59 119.4(3) . . ?
C47 C46 C59 117.7(3) . . ?
C48 C47 C52 119.1(3) . . ?
C48 C47 C46 120.3(3) . . ?
C52 C47 C46 120.6(3) . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 118.1(3) . . ?
C49 C50 C65 121.4(3) . . ?
C51 C50 C65 120.5(3) . . ?
C50 C51 C52 123.5(3) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
C51 C52 C47 117.3(3) . . ?
C51 C52 B2 125.4(3) . . ?
C47 C52 B2 117.3(3) . . ?
C58 C53 C54 118.5(3) . . ?
C58 C53 C45 120.6(3) . . ?
C54 C53 C45 120.8(3) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.4(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 120.7(4) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C60 C59 C64 118.6(4) . . ?
C60 C59 C46 121.3(4) . . ?
C64 C59 C46 120.1(3) . . ?
C61 C60 C59 120.8(5) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 121.3(5) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 119.3(5) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C59 120.7(4) . . ?
C63 C64 H64 119.6 . . ?
C59 C64 H64 119.6 . . ?
C66 C65 C50 177.8(4) . . ?
C65 C66 C67 178.6(4) . . ?
C68 C67 C72 118.3(3) . . ?
C68 C67 C66 121.4(3) . . ?
C72 C67 C66 120.3(3) . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 120.3(3) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C72 120.8(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C1 N1 B1 124.2(3) . . ?
C1 N1 H1 109(2) . . ?
B1 N1 H1 126(2) . . ?
C37 N2 B2 123.3(3) . . ?
C37 N2 H2 115(2) . . ?
B2 N2 H2 122(2) . . ?

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
N1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 2.1(5) . . . . ?
C4 C5 C6 C7 -175.9(4) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
N1 C1 C6 C5 178.3(3) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
N1 C1 C6 C7 -3.7(4) . . . . ?
C5 C6 C7 C8 177.9(3) . . . . ?
C1 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 -176.1(3) . . . . ?
C6 C7 C8 B1 4.1(4) . . . . ?
N1 B1 C8 C7 -4.4(4) . . . . ?
C16 B1 C8 C7 177.4(3) . . . . ?
N1 B1 C8 C9 175.8(3) . . . . ?
C16 B1 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
B1 C8 C9 C10 -2.0(4) . . . . ?
C7 C8 C9 C17 0.3(4) . . . . ?
B1 C8 C9 C17 -179.9(3) . . . . ?
C8 C9 C10 C11 3.5(4) . . . . ?
C17 C9 C10 C11 -178.7(3) . . . . ?
C8 C9 C10 C23 -175.9(3) . . . . ?
C17 C9 C10 C23 2.0(4) . . . . ?
C9 C10 C11 C12 177.1(3) . . . . ?
C23 C10 C11 C12 -3.5(4) . . . . ?
C9 C10 C11 C16 -0.2(4) . . . . ?
C23 C10 C11 C16 179.2(3) . . . . ?
C16 C11 C12 C13 3.0(5) . . . . ?
C10 C11 C12 C13 -174.3(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 -2.2(5) . . . . ?
C12 C13 C14 C29 178.7(3) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C29 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C14 C15 C16 B1 178.7(3) . . . . ?
C12 C11 C16 C15 -2.7(4) . . . . ?
C10 C11 C16 C15 174.6(3) . . . . ?
C12 C11 C16 B1 178.5(3) . . . . ?
C10 C11 C16 B1 -4.2(4) . . . . ?
N1 B1 C16 C15 8.6(5) . . . . ?
C8 B1 C16 C15 -173.4(3) . . . . ?
N1 B1 C16 C11 -172.6(3) . . . . ?
C8 B1 C16 C11 5.4(4) . . . . ?
C10 C9 C17 C22 -98.2(4) . . . . ?
C8 C9 C17 C22 79.7(4) . . . . ?
C10 C9 C17 C18 84.3(4) . . . . ?
C8 C9 C17 C18 -97.8(4) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C9 C17 C18 C19 178.0(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 -0.4(6) . . . . ?
C18 C17 C22 C21 0.3(6) . . . . ?
C9 C17 C22 C21 -177.2(3) . . . . ?
C9 C10 C23 C24 -94.9(4) . . . . ?
C11 C10 C23 C24 85.7(4) . . . . ?
C9 C10 C23 C28 91.2(4) . . . . ?
C11 C10 C23 C28 -88.3(4) . . . . ?
C28 C23 C24 C25 0.8(5) . . . . ?
C10 C23 C24 C25 -173.3(3) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C27 -2.1(6) . . . . ?
C25 C26 C27 C28 2.0(6) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C24 C23 C28 C27 -0.9(5) . . . . ?
C10 C23 C28 C27 173.3(3) . . . . ?
C15 C14 C29 C30 -170(8) . . . . ?
C13 C14 C29 C30 9(8) . . . . ?
C14 C29 C30 C31 70(20) . . . . ?
C29 C30 C31 C36 93(16) . . . . ?
C29 C30 C31 C32 -84(16) . . . . ?
C36 C31 C32 C33 0.1(5) . . . . ?
C30 C31 C32 C33 177.6(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C30 C31 C36 C35 -177.9(3) . . . . ?
N2 C37 C38 C39 179.9(3) . . . . ?
C42 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
N2 C37 C42 C41 179.4(3) . . . . ?
C38 C37 C42 C41 -1.0(5) . . . . ?
N2 C37 C42 C43 -1.0(5) . . . . ?
C38 C37 C42 C43 178.6(3) . . . . ?
C40 C41 C42 C37 1.3(5) . . . . ?
C40 C41 C42 C43 -178.3(3) . . . . ?
C37 C42 C43 C44 -0.5(5) . . . . ?
C41 C42 C43 C44 179.1(3) . . . . ?
C42 C43 C44 C45 -178.6(3) . . . . ?
C42 C43 C44 B2 2.4(5) . . . . ?
N2 B2 C44 C43 -2.9(5) . . . . ?
C52 B2 C44 C43 -180.0(3) . . . . ?
N2 B2 C44 C45 178.1(3) . . . . ?
C52 B2 C44 C45 1.0(5) . . . . ?
C43 C44 C45 C46 -178.9(3) . . . . ?
B2 C44 C45 C46 0.1(5) . . . . ?
C43 C44 C45 C53 3.1(5) . . . . ?
B2 C44 C45 C53 -177.9(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C53 C45 C46 C47 177.9(3) . . . . ?
C44 C45 C46 C59 -176.2(3) . . . . ?
C53 C45 C46 C59 1.8(5) . . . . ?
C45 C46 C47 C48 179.8(3) . . . . ?
C59 C46 C47 C48 -4.1(5) . . . . ?
C45 C46 C47 C52 -1.1(5) . . . . ?
C59 C46 C47 C52 175.1(3) . . . . ?
C52 C47 C48 C49 -3.6(5) . . . . ?
C46 C47 C48 C49 175.6(3) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C48 C49 C50 C51 3.1(5) . . . . ?
C48 C49 C50 C65 -176.0(3) . . . . ?
C49 C50 C51 C52 -3.8(5) . . . . ?
C65 C50 C51 C52 175.3(3) . . . . ?
C50 C51 C52 C47 0.9(4) . . . . ?
C50 C51 C52 B2 -177.4(3) . . . . ?
C48 C47 C52 C51 2.8(4) . . . . ?
C46 C47 C52 C51 -176.4(3) . . . . ?
C48 C47 C52 B2 -178.8(3) . . . . ?
C46 C47 C52 B2 2.1(4) . . . . ?
N2 B2 C52 C51 -0.6(5) . . . . ?
C44 B2 C52 C51 176.2(3) . . . . ?
N2 B2 C52 C47 -178.9(3) . . . . ?
C44 B2 C52 C47 -2.1(4) . . . . ?
C46 C45 C53 C58 -87.0(4) . . . . ?
C44 C45 C53 C58 91.0(4) . . . . ?
C46 C45 C53 C54 95.2(4) . . . . ?
C44 C45 C53 C54 -86.8(4) . . . . ?
C58 C53 C54 C55 1.6(6) . . . . ?
C45 C53 C54 C55 179.4(4) . . . . ?
C53 C54 C55 C56 -1.1(6) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C56 C57 C58 C53 1.0(7) . . . . ?
C54 C53 C58 C57 -1.5(6) . . . . ?
C45 C53 C58 C57 -179.4(4) . . . . ?
C45 C46 C59 C60 -76.8(4) . . . . ?
C47 C46 C59 C60 106.9(4) . . . . ?
C45 C46 C59 C64 100.9(4) . . . . ?
C47 C46 C59 C64 -75.4(4) . . . . ?
C64 C59 C60 C61 -0.9(6) . . . . ?
C46 C59 C60 C61 176.9(4) . . . . ?
C59 C60 C61 C62 0.4(7) . . . . ?
C60 C61 C62 C63 0.2(7) . . . . ?
C61 C62 C63 C64 -0.4(7) . . . . ?
C62 C63 C64 C59 0.0(6) . . . . ?
C60 C59 C64 C63 0.7(5) . . . . ?
C46 C59 C64 C63 -177.1(4) . . . . ?
C49 C50 C65 C66 130(9) . . . . ?
C51 C50 C65 C66 -49(10) . . . . ?
C50 C65 C66 C67 75(19) . . . . ?
C65 C66 C67 C68 121(15) . . . . ?
C65 C66 C67 C72 -58(15) . . . . ?
C72 C67 C68 C69 -0.4(5) . . . . ?
C66 C67 C68 C69 -179.2(3) . . . . ?
C67 C68 C69 C70 0.6(6) . . . . ?
C68 C69 C70 C71 -1.3(6) . . . . ?
C69 C70 C71 C72 1.8(6) . . . . ?
C70 C71 C72 C67 -1.6(6) . . . . ?
C68 C67 C72 C71 0.9(5) . . . . ?
C66 C67 C72 C71 179.7(3) . . . . ?
C2 C1 N1 B1 -176.5(3) . . . . ?
C6 C1 N1 B1 3.2(5) . . . . ?
C8 B1 N1 C1 0.8(4) . . . . ?
C16 B1 N1 C1 178.8(3) . . . . ?
C38 C37 N2 B2 -179.2(3) . . . . ?
C42 C37 N2 B2 0.4(5) . . . . ?
C44 B2 N2 C37 1.5(5) . . . . ?
C52 B2 N2 C37 178.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.045


# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.000 613 170 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
