# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

####################################################################### 
# 
# 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/. 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1032166'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H53 B11 N2'
_chemical_formula_weight         584.67

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   17.5053(19)
_cell_length_b                   20.281(2)
_cell_length_c                   21.1684(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7515.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    38
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60649
_diffrn_reflns_av_R_equivalents  0.2325
_diffrn_reflns_av_sigmaI/netI    0.1375
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6787
_reflns_number_gt                2329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1001P)²+2.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6787
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2567
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_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 0.59697(18) 0.18034(17) 0.72552(15) 0.0449(9) Uani 1 1 d . . .
N2 N 0.53481(19) 0.17829(17) 0.81286(15) 0.0470(9) Uani 1 1 d . . .
C2 C 0.7749(3) 0.0475(3) 0.8752(2) 0.0625(14) Uani 1 1 d . . .
C8 C 0.7401(3) 0.0787(3) 0.9350(2) 0.0705(15) Uani 1 1 d . . .
C11 C 0.7698(3) -0.0273(3) 0.8809(3) 0.0931(19) Uani 1 1 d . . .
H11A H 0.8192 -0.0474 0.8733 0.112 Uiso 1 1 calc R . .
H11B H 0.7335 -0.0449 0.8506 0.112 Uiso 1 1 calc R . .
C12 C 0.7431(4) -0.0407(4) 0.9486(3) 0.117(2) Uani 1 1 d . . .
H12A H 0.7864 -0.0498 0.9758 0.141 Uiso 1 1 calc R . .
H12B H 0.7088 -0.0783 0.9497 0.141 Uiso 1 1 calc R . .
C13 C 0.7016(3) 0.0219(4) 0.9701(3) 0.098(2) Uani 1 1 d . . .
H13A H 0.6478 0.0196 0.9596 0.118 Uiso 1 1 calc R . .
H13B H 0.7066 0.0277 1.0154 0.118 Uiso 1 1 calc R . .
C14 C 0.6051(2) 0.1684(2) 0.78864(19) 0.0436(11) Uani 1 1 d . . .
C15 C 0.5231(2) 0.1977(2) 0.7124(2) 0.0576(13) Uani 1 1 d . . .
H15A H 0.5036 0.2085 0.6728 0.069 Uiso 1 1 calc R . .
C16 C 0.4842(3) 0.1962(2) 0.7663(2) 0.0565(13) Uani 1 1 d . . .
H16A H 0.4326 0.2055 0.7715 0.068 Uiso 1 1 calc R . .
C17 C 0.6563(2) 0.1762(2) 0.67724(19) 0.0487(12) Uani 1 1 d . . .
C18 C 0.6935(3) 0.2336(3) 0.6611(2) 0.0643(14) Uani 1 1 d . . .
C19 C 0.7493(3) 0.2285(3) 0.6140(3) 0.0897(19) Uani 1 1 d . . .
H19A H 0.7751 0.2662 0.6008 0.108 Uiso 1 1 calc R . .
C20 C 0.7663(4) 0.1701(4) 0.5878(3) 0.095(2) Uani 1 1 d . . .
H20A H 0.8052 0.1678 0.5580 0.114 Uiso 1 1 calc R . .
C21 C 0.7276(3) 0.1137(3) 0.6037(2) 0.0839(18) Uani 1 1 d . . .
H21A H 0.7403 0.0741 0.5844 0.101 Uiso 1 1 calc R . .
C22 C 0.6694(3) 0.1154(3) 0.6487(2) 0.0577(13) Uani 1 1 d . . .
C23 C 0.6218(3) 0.0550(3) 0.6615(2) 0.0712(15) Uani 1 1 d . . .
H23A H 0.6011 0.0588 0.7043 0.085 Uiso 1 1 calc R . .
C24 C 0.5541(3) 0.0516(3) 0.6155(3) 0.113(2) Uani 1 1 d . . .
H24A H 0.5257 0.0921 0.6175 0.169 Uiso 1 1 calc R . .
H24B H 0.5215 0.0155 0.6270 0.169 Uiso 1 1 calc R . .
H24C H 0.5728 0.0451 0.5733 0.169 Uiso 1 1 calc R . .
C25 C 0.6657(4) -0.0092(3) 0.6574(3) 0.108(2) Uani 1 1 d . . .
H25A H 0.7082 -0.0079 0.6859 0.163 Uiso 1 1 calc R . .
H25B H 0.6840 -0.0154 0.6150 0.163 Uiso 1 1 calc R . .
H25C H 0.6327 -0.0452 0.6686 0.163 Uiso 1 1 calc R . .
C26 C 0.6752(4) 0.2992(3) 0.6899(3) 0.096(2) Uani 1 1 d . . .
H26A H 0.6424 0.2912 0.7266 0.115 Uiso 1 1 calc R . .
C27 C 0.6291(5) 0.3416(4) 0.6424(4) 0.171(4) Uani 1 1 d . . .
H27A H 0.5850 0.3174 0.6287 0.257 Uiso 1 1 calc R . .
H27B H 0.6605 0.3520 0.6067 0.257 Uiso 1 1 calc R . .
H27C H 0.6130 0.3817 0.6626 0.257 Uiso 1 1 calc R . .
C28 C 0.7462(4) 0.3356(3) 0.7132(4) 0.143(3) Uani 1 1 d . . .
H28A H 0.7734 0.3081 0.7425 0.214 Uiso 1 1 calc R . .
H28B H 0.7312 0.3757 0.7338 0.214 Uiso 1 1 calc R . .
H28C H 0.7787 0.3457 0.6779 0.214 Uiso 1 1 calc R . .
C29 C 0.5112(2) 0.1645(3) 0.8777(2) 0.0495(12) Uani 1 1 d . . .
C30 C 0.4876(3) 0.1008(3) 0.8903(2) 0.0597(13) Uani 1 1 d . . .
C31 C 0.4634(3) 0.0879(3) 0.9523(3) 0.0780(17) Uani 1 1 d . . .
H31A H 0.4489 0.0455 0.9639 0.094 Uiso 1 1 calc R . .
C32 C 0.4612(3) 0.1381(4) 0.9959(3) 0.0851(19) Uani 1 1 d . . .
H32A H 0.4444 0.1288 1.0367 0.102 Uiso 1 1 calc R . .
C33 C 0.4827(3) 0.2006(3) 0.9816(2) 0.0794(17) Uani 1 1 d . . .
H33A H 0.4797 0.2333 1.0124 0.095 Uiso 1 1 calc R . .
C34 C 0.5095(2) 0.2167(3) 0.9207(2) 0.0583(13) Uani 1 1 d . . .
C35 C 0.5331(3) 0.2855(3) 0.9045(2) 0.0741(16) Uani 1 1 d . . .
H35A H 0.5646 0.2831 0.8663 0.089 Uiso 1 1 calc R . .
C36 C 0.4632(4) 0.3281(3) 0.8890(3) 0.115(2) Uani 1 1 d . . .
H36A H 0.4335 0.3070 0.8567 0.173 Uiso 1 1 calc R . .
H36B H 0.4798 0.3705 0.8745 0.173 Uiso 1 1 calc R . .
H36C H 0.4325 0.3333 0.9263 0.173 Uiso 1 1 calc R . .
C37 C 0.5814(3) 0.3184(3) 0.9563(3) 0.115(2) Uani 1 1 d . . .
H37A H 0.6250 0.2914 0.9655 0.172 Uiso 1 1 calc R . .
H37B H 0.5511 0.3236 0.9938 0.172 Uiso 1 1 calc R . .
H37C H 0.5982 0.3609 0.9420 0.172 Uiso 1 1 calc R . .
C38 C 0.4833(3) 0.0476(3) 0.8406(2) 0.0700(15) Uani 1 1 d . . .
H38A H 0.5085 0.0645 0.8026 0.084 Uiso 1 1 calc R . .
C39 C 0.3995(3) 0.0338(3) 0.8233(3) 0.0936(19) Uani 1 1 d . . .
H39A H 0.3973 -0.0002 0.7918 0.140 Uiso 1 1 calc R . .
H39B H 0.3765 0.0733 0.8071 0.140 Uiso 1 1 calc R . .
H39C H 0.3723 0.0197 0.8603 0.140 Uiso 1 1 calc R . .
C40 C 0.5228(4) -0.0158(3) 0.8584(3) 0.123(3) Uani 1 1 d . . .
H40A H 0.5750 -0.0067 0.8693 0.185 Uiso 1 1 calc R . .
H40B H 0.5213 -0.0457 0.8233 0.185 Uiso 1 1 calc R . .
H40C H 0.4973 -0.0352 0.8939 0.185 Uiso 1 1 calc R . .
B1 B 0.8439(3) 0.1092(3) 0.8452(3) 0.0670(18) Uani 1 1 d . . .
H1 H 0.9051 0.1053 0.8338 0.080 Uiso 1 1 calc R . .
B3 B 0.7461(3) 0.0796(3) 0.8116(2) 0.0551(15) Uani 1 1 d . . .
H3 H 0.7228 0.0404 0.7813 0.066 Uiso 1 1 calc R . .
B4 B 0.7721(3) 0.1609(3) 0.8013(3) 0.0586(16) Uani 1 1 d . . .
H4 H 0.7812 0.1757 0.7519 0.070 Uiso 1 1 calc R . .
B5 B 0.8301(3) 0.2007(3) 0.8561(3) 0.0723(18) Uani 1 1 d . . .
H5 H 0.8678 0.2390 0.8366 0.087 Uiso 1 1 calc R . .
B6 B 0.8663(3) 0.1557(4) 0.9197(3) 0.080(2) Uani 1 1 d . . .
H6 H 0.9290 0.1573 0.9178 0.096 Uiso 1 1 calc R . .
B7 B 0.8385(3) 0.0741(4) 0.9268(3) 0.079(2) Uani 1 1 d . . .
H7 H 0.8800 0.0389 0.9465 0.095 Uiso 1 1 calc R . .
B9 B 0.6788(3) 0.1461(3) 0.8284(2) 0.0513(15) Uani 1 1 d . . .
B10 B 0.7301(3) 0.2095(3) 0.8622(3) 0.0700(18) Uani 1 1 d . . .
H10 H 0.6987 0.2557 0.8543 0.084 Uiso 1 1 calc R . .
B11 B 0.7866(4) 0.2086(4) 0.9310(3) 0.088(2) Uani 1 1 d . . .
H11 H 0.7886 0.2539 0.9596 0.106 Uiso 1 1 calc R . .
B12 B 0.7923(3) 0.1352(4) 0.9717(3) 0.092(3) Uani 1 1 d . . .
H12 H 0.7980 0.1371 1.0235 0.111 Uiso 1 1 calc R . .
B13 B 0.7029(3) 0.1539(4) 0.9264(3) 0.075(2) Uani 1 1 d . . .
H13 H 0.6467 0.1532 0.9497 0.090 Uiso 1 1 calc R . .
H9 H 0.672(2) 0.086(2) 0.8398(19) 0.080(14) Uiso 1 1 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
N1 C14 1.365(5) . ?
N1 C15 1.368(5) . ?
N1 C17 1.460(5) . ?
N2 C14 1.348(5) . ?
N2 C16 1.374(5) . ?
N2 C29 1.460(5) . ?
C2 C11 1.526(7) . ?
C2 C8 1.540(6) . ?
C2 B3 1.577(7) . ?
C2 B7 1.652(7) . ?
C2 B1 1.852(8) . ?
C8 C13 1.527(7) . ?
C8 B12 1.660(8) . ?
C8 B13 1.668(8) . ?
C8 B7 1.734(7) . ?
C11 C12 1.531(7) . ?
C12 C13 1.532(8) . ?
C14 B9 1.605(6) . ?
C15 C16 1.329(5) . ?
C17 C18 1.377(6) . ?
C17 C22 1.391(6) . ?
C18 C19 1.399(7) . ?
C18 C26 1.500(7) . ?
C19 C20 1.341(8) . ?
C20 C21 1.371(8) . ?
C21 C22 1.396(7) . ?
C22 C23 1.505(7) . ?
C23 C25 1.515(7) . ?
C23 C24 1.534(7) . ?
C26 C28 1.526(8) . ?
C26 C27 1.549(9) . ?
C29 C30 1.383(6) . ?
C29 C34 1.396(6) . ?
C30 C31 1.404(6) . ?
C30 C38 1.509(7) . ?
C31 C32 1.374(7) . ?
C32 C33 1.358(7) . ?
C33 C34 1.409(6) . ?
C34 C35 1.495(7) . ?
C35 C36 1.532(7) . ?
C35 C37 1.538(7) . ?
C38 C40 1.506(7) . ?
C38 C39 1.538(7) . ?
B1 B7 1.872(8) . ?
B1 B4 1.882(8) . ?
B1 B5 1.886(9) . ?
B1 B3 1.948(8) . ?
B3 B4 1.725(8) . ?
B3 B9 1.825(8) . ?
B4 B5 1.740(8) . ?
B4 B9 1.757(7) . ?
B4 B10 1.780(8) . ?
B5 B6 1.746(9) . ?
B5 B10 1.764(8) . ?
B5 B11 1.766(8) . ?
B6 B7 1.731(9) . ?
B6 B12 1.750(9) . ?
B6 B11 1.776(9) . ?
B7 B12 1.760(9) . ?
B9 B10 1.724(8) . ?
B9 B13 2.124(7) . ?
B10 B11 1.761(9) . ?
B10 B13 1.830(9) . ?
B11 B12 1.722(10) . ?
B11 B13 1.840(9) . ?
B12 B13 1.874(8) . ?

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
C14 N1 C15 110.1(3) . . ?
C14 N1 C17 126.9(3) . . ?
C15 N1 C17 123.0(3) . . ?
C14 N2 C16 110.7(3) . . ?
C14 N2 C29 126.0(3) . . ?
C16 N2 C29 122.9(3) . . ?
C11 C2 C8 108.6(4) . . ?
C11 C2 B3 117.4(4) . . ?
C8 C2 B3 113.9(4) . . ?
C11 C2 B7 108.1(4) . . ?
C8 C2 B7 65.7(3) . . ?
B3 C2 B7 130.2(5) . . ?
C11 C2 B1 137.5(4) . . ?
C8 C2 B1 105.2(4) . . ?
B3 C2 B1 68.7(3) . . ?
B7 C2 B1 64.3(3) . . ?
C13 C8 C2 105.4(5) . . ?
C13 C8 B12 122.3(5) . . ?
C2 C8 B12 116.9(4) . . ?
C13 C8 B13 124.7(4) . . ?
C2 C8 B13 116.1(4) . . ?
B12 C8 B13 68.5(4) . . ?
C13 C8 B7 116.5(5) . . ?
C2 C8 B7 60.3(3) . . ?
B12 C8 B7 62.4(4) . . ?
B13 C8 B7 115.2(5) . . ?
C2 C11 C12 105.6(5) . . ?
C11 C12 C13 106.1(5) . . ?
C8 C13 C12 105.7(5) . . ?
N2 C14 N1 104.5(3) . . ?
N2 C14 B9 125.2(4) . . ?
N1 C14 B9 130.3(4) . . ?
C16 C15 N1 107.7(4) . . ?
C15 C16 N2 107.0(4) . . ?
C18 C17 C22 124.3(4) . . ?
C18 C17 N1 117.5(4) . . ?
C22 C17 N1 118.2(4) . . ?
C17 C18 C19 116.5(5) . . ?
C17 C18 C26 123.3(5) . . ?
C19 C18 C26 120.2(5) . . ?
C20 C19 C18 120.9(6) . . ?
C19 C20 C21 121.7(6) . . ?
C20 C21 C22 120.6(6) . . ?
C17 C22 C21 115.9(5) . . ?
C17 C22 C23 123.5(4) . . ?
C21 C22 C23 120.5(5) . . ?
C22 C23 C25 114.1(5) . . ?
C22 C23 C24 110.5(5) . . ?
C25 C23 C24 108.5(5) . . ?
C18 C26 C28 112.7(5) . . ?
C18 C26 C27 109.9(6) . . ?
C28 C26 C27 111.5(6) . . ?
C30 C29 C34 125.1(4) . . ?
C30 C29 N2 116.4(4) . . ?
C34 C29 N2 118.4(4) . . ?
C29 C30 C31 116.4(5) . . ?
C29 C30 C38 123.3(4) . . ?
C31 C30 C38 120.3(5) . . ?
C32 C31 C30 120.0(5) . . ?
C33 C32 C31 122.2(5) . . ?
C32 C33 C34 120.8(5) . . ?
C29 C34 C33 115.4(5) . . ?
C29 C34 C35 123.4(4) . . ?
C33 C34 C35 121.2(5) . . ?
C34 C35 C36 110.8(5) . . ?
C34 C35 C37 113.2(5) . . ?
C36 C35 C37 110.3(5) . . ?
C40 C38 C30 114.4(5) . . ?
C40 C38 C39 110.0(5) . . ?
C30 C38 C39 110.1(4) . . ?
C2 B1 B7 52.7(3) . . ?
C2 B1 B4 96.3(3) . . ?
B7 B1 B4 129.3(4) . . ?
C2 B1 B5 122.6(4) . . ?
B7 B1 B5 104.7(4) . . ?
B4 B1 B5 55.0(3) . . ?
C2 B1 B3 48.9(3) . . ?
B7 B1 B3 100.1(4) . . ?
B4 B1 B3 53.5(3) . . ?
B5 B1 B3 103.6(4) . . ?
C2 B3 B4 114.7(4) . . ?
C2 B3 B9 110.2(4) . . ?
B4 B3 B9 59.3(3) . . ?
C2 B3 B1 62.3(3) . . ?
B4 B3 B1 61.3(3) . . ?
B9 B3 B1 105.6(4) . . ?
B3 B4 B5 120.9(4) . . ?
B3 B4 B9 63.2(3) . . ?
B5 B4 B9 113.9(4) . . ?
B3 B4 B10 109.2(4) . . ?
B5 B4 B10 60.1(3) . . ?
B9 B4 B10 58.3(3) . . ?
B3 B4 B1 65.2(3) . . ?
B5 B4 B1 62.6(3) . . ?
B9 B4 B1 111.4(4) . . ?
B10 B4 B1 103.2(4) . . ?
B4 B5 B6 118.9(5) . . ?
B4 B5 B10 61.0(3) . . ?
B6 B5 B10 110.9(4) . . ?
B4 B5 B11 112.9(4) . . ?
B6 B5 B11 60.8(4) . . ?
B10 B5 B11 59.9(3) . . ?
B4 B5 B1 62.4(3) . . ?
B6 B5 B1 62.2(3) . . ?
B10 B5 B1 103.6(4) . . ?
B11 B5 B1 104.7(5) . . ?
B7 B6 B5 117.8(4) . . ?
B7 B6 B12 60.8(4) . . ?
B5 B6 B12 109.9(4) . . ?
B7 B6 B11 110.2(5) . . ?
B5 B6 B11 60.2(4) . . ?
B12 B6 B11 58.4(4) . . ?
C2 B7 B6 116.3(5) . . ?
C2 B7 C8 54.1(3) . . ?
B6 B7 C8 103.7(5) . . ?
C2 B7 B12 106.1(4) . . ?
B6 B7 B12 60.2(4) . . ?
C8 B7 B12 56.7(3) . . ?
C2 B7 B1 63.0(3) . . ?
B6 B7 B1 62.7(3) . . ?
C8 B7 B1 97.0(4) . . ?
B12 B7 B1 104.7(5) . . ?
C14 B9 B10 115.2(4) . . ?
C14 B9 B4 121.9(4) . . ?
B10 B9 B4 61.5(3) . . ?
C14 B9 B3 128.8(4) . . ?
B10 B9 B3 107.1(4) . . ?
B4 B9 B3 57.5(3) . . ?
C14 B9 B13 130.6(4) . . ?
B10 B9 B13 55.6(3) . . ?
B4 B9 B13 96.9(3) . . ?
B3 B9 B13 96.7(3) . . ?
B9 B10 B11 128.9(5) . . ?
B9 B10 B5 114.3(4) . . ?
B11 B10 B5 60.1(3) . . ?
B9 B10 B4 60.2(3) . . ?
B11 B10 B4 111.2(4) . . ?
B5 B10 B4 58.8(3) . . ?
B9 B10 B13 73.3(4) . . ?
B11 B10 B13 61.6(4) . . ?
B5 B10 B13 104.5(4) . . ?
B4 B10 B13 107.7(5) . . ?
B12 B11 B10 117.1(5) . . ?
B12 B11 B5 110.3(5) . . ?
B10 B11 B5 60.0(3) . . ?
B12 B11 B6 60.0(4) . . ?
B10 B11 B6 109.6(4) . . ?
B5 B11 B6 59.1(3) . . ?
B12 B11 B13 63.4(4) . . ?
B10 B11 B13 61.0(3) . . ?
B5 B11 B13 104.0(4) . . ?
B6 B11 B13 104.7(5) . . ?
C8 B12 B11 109.3(4) . . ?
C8 B12 B6 106.0(4) . . ?
B11 B12 B6 61.5(4) . . ?
C8 B12 B7 60.9(4) . . ?
B11 B12 B7 111.4(5) . . ?
B6 B12 B7 59.1(3) . . ?
C8 B12 B13 55.9(3) . . ?
B11 B12 B13 61.4(4) . . ?
B6 B12 B13 104.4(4) . . ?
B7 B12 B13 104.5(4) . . ?
C8 B13 B10 122.8(4) . . ?
C8 B13 B11 103.5(4) . . ?
B10 B13 B11 57.4(3) . . ?
C8 B13 B12 55.5(3) . . ?
B10 B13 B12 106.7(4) . . ?
B11 B13 B12 55.2(4) . . ?
C8 B13 B9 96.6(4) . . ?
B10 B13 B9 51.0(3) . . ?
B11 B13 B9 104.8(4) . . ?
B12 B13 B9 130.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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/. 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1032167'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H55 B11 N2'
_chemical_formula_weight         586.69

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   17.474(2)
_cell_length_b                   20.161(2)
_cell_length_c                   21.123(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7441.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    141
_cell_measurement_theta_min      -14
_cell_measurement_theta_max      14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.428729
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART CDD DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39391
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6734
_reflns_number_gt                3318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CDD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CDD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CDD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1004P)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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6734
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1982
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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 0.09692(12) 0.18052(10) 0.27563(9) 0.0358(5) Uani 1 1 d . . .
N2 N 0.03561(12) 0.18374(10) 0.18591(9) 0.0363(5) Uani 1 1 d . . .
C2 C 0.27170(16) 0.04486(14) 0.12912(12) 0.0467(7) Uani 1 1 d . . .
C8 C 0.23653(17) 0.07394(16) 0.06827(12) 0.0524(8) Uani 1 1 d . . .
C11 C 0.2672(2) -0.03072(16) 0.12510(15) 0.0681(10) Uani 1 1 d . . .
H11A H 0.2311 -0.0479 0.1559 0.082 Uiso 1 1 calc R . .
H11B H 0.3170 -0.0504 0.1330 0.082 Uiso 1 1 calc R . .
C12 C 0.2403(2) -0.04618(19) 0.05748(17) 0.0852(12) Uani 1 1 d . . .
H12A H 0.2837 -0.0560 0.0304 0.102 Uiso 1 1 calc R . .
H12B H 0.2060 -0.0840 0.0574 0.102 Uiso 1 1 calc R . .
C13 C 0.1986(2) 0.01635(18) 0.03443(15) 0.0733(10) Uani 1 1 d . . .
H13A H 0.2037 0.0211 -0.0111 0.088 Uiso 1 1 calc R . .
H13B H 0.1446 0.0142 0.0450 0.088 Uiso 1 1 calc R . .
C14 C 0.10237(15) 0.16959(11) 0.21320(11) 0.0327(6) Uani 1 1 d . . .
C15 C 0.02011(16) 0.20369(15) 0.29364(12) 0.0497(8) Uani 1 1 d . . .
H15A H 0.0225 0.2471 0.3134 0.060 Uiso 1 1 calc R . .
H15B H -0.0041 0.1729 0.3226 0.060 Uiso 1 1 calc R . .
C16 C -0.02259(16) 0.20676(14) 0.23180(12) 0.0469(7) Uani 1 1 d . . .
H16A H -0.0668 0.1777 0.2322 0.056 Uiso 1 1 calc R . .
H16B H -0.0391 0.2516 0.2224 0.056 Uiso 1 1 calc R . .
C17 C 0.15539(15) 0.17406(13) 0.32371(11) 0.0373(7) Uani 1 1 d . . .
C18 C 0.19512(17) 0.23112(14) 0.34157(13) 0.0481(8) Uani 1 1 d . . .
C19 C 0.2502(2) 0.22398(18) 0.38877(14) 0.0645(9) Uani 1 1 d . . .
H19A H 0.2776 0.2609 0.4022 0.077 Uiso 1 1 calc R . .
C20 C 0.2645(2) 0.1639(2) 0.41552(15) 0.0753(11) Uani 1 1 d . . .
H20A H 0.3027 0.1600 0.4460 0.090 Uiso 1 1 calc R . .
C21 C 0.2236(2) 0.10951(18) 0.39809(14) 0.0649(10) Uani 1 1 d . . .
H21A H 0.2344 0.0690 0.4172 0.078 Uiso 1 1 calc R . .
C22 C 0.16631(17) 0.11251(14) 0.35287(12) 0.0462(7) Uani 1 1 d . . .
C23 C 0.1162(2) 0.05282(14) 0.34032(14) 0.0602(9) Uani 1 1 d . . .
H23A H 0.0920 0.0585 0.2988 0.072 Uiso 1 1 calc R . .
C24 C 0.0529(2) 0.04780(18) 0.3902(2) 0.0929(13) Uani 1 1 d . . .
H24A H 0.0244 0.0885 0.3913 0.139 Uiso 1 1 calc R . .
H24B H 0.0753 0.0399 0.4310 0.139 Uiso 1 1 calc R . .
H24C H 0.0192 0.0118 0.3797 0.139 Uiso 1 1 calc R . .
C25 C 0.1594(2) -0.01297(16) 0.34010(19) 0.0953(14) Uani 1 1 d . . .
H25A H 0.1990 -0.0116 0.3086 0.143 Uiso 1 1 calc R . .
H25B H 0.1246 -0.0484 0.3306 0.143 Uiso 1 1 calc R . .
H25C H 0.1819 -0.0203 0.3810 0.143 Uiso 1 1 calc R . .
C26 C 0.1800(2) 0.29841(15) 0.31293(16) 0.0674(10) Uani 1 1 d . . .
H26A H 0.1444 0.2924 0.2776 0.081 Uiso 1 1 calc R . .
C27 C 0.1409(3) 0.34372(19) 0.3623(2) 0.1100(16) Uani 1 1 d . . .
H27A H 0.0951 0.3228 0.3774 0.165 Uiso 1 1 calc R . .
H27B H 0.1282 0.3854 0.3430 0.165 Uiso 1 1 calc R . .
H27C H 0.1752 0.3511 0.3971 0.165 Uiso 1 1 calc R . .
C28 C 0.2527(3) 0.33056(18) 0.2870(2) 0.1055(14) Uani 1 1 d . . .
H28A H 0.2756 0.3017 0.2562 0.158 Uiso 1 1 calc R . .
H28B H 0.2881 0.3381 0.3210 0.158 Uiso 1 1 calc R . .
H28C H 0.2400 0.3721 0.2674 0.158 Uiso 1 1 calc R . .
C29 C 0.01219(15) 0.16665(13) 0.12222(11) 0.0390(7) Uani 1 1 d . . .
C30 C -0.01202(16) 0.10137(14) 0.11103(13) 0.0463(7) Uani 1 1 d . . .
C31 C -0.03516(19) 0.08667(16) 0.04964(15) 0.0620(9) Uani 1 1 d . . .
H31A H -0.0498 0.0435 0.0398 0.074 Uiso 1 1 calc R . .
C32 C -0.03696(19) 0.13454(19) 0.00306(14) 0.0657(9) Uani 1 1 d . . .
H32A H -0.0522 0.1233 -0.0377 0.079 Uiso 1 1 calc R . .
C33 C -0.01656(18) 0.19826(18) 0.01635(13) 0.0603(9) Uani 1 1 d . . .
H33A H -0.0204 0.2302 -0.0152 0.072 Uiso 1 1 calc R . .
C34 C 0.00993(16) 0.21679(14) 0.07617(12) 0.0458(7) Uani 1 1 d . . .
C35 C 0.03267(18) 0.28738(15) 0.08943(14) 0.0568(8) Uani 1 1 d . . .
H35A H 0.0603 0.2879 0.1298 0.068 Uiso 1 1 calc R . .
C36 C -0.0377(2) 0.33165(17) 0.09686(17) 0.0855(12) Uani 1 1 d . . .
H36A H -0.0700 0.3142 0.1296 0.128 Uiso 1 1 calc R . .
H36B H -0.0655 0.3328 0.0577 0.128 Uiso 1 1 calc R . .
H36C H -0.0218 0.3757 0.1079 0.128 Uiso 1 1 calc R . .
C37 C 0.0860(2) 0.31613(17) 0.03890(17) 0.0843(12) Uani 1 1 d . . .
H37A H 0.1304 0.2884 0.0349 0.126 Uiso 1 1 calc R . .
H37B H 0.1014 0.3600 0.0511 0.126 Uiso 1 1 calc R . .
H37C H 0.0596 0.3180 -0.0009 0.126 Uiso 1 1 calc R . .
C38 C -0.01934(18) 0.04990(14) 0.16279(14) 0.0547(8) Uani 1 1 d . . .
H38A H 0.0019 0.0692 0.2016 0.066 Uiso 1 1 calc R . .
C39 C -0.1035(2) 0.03458(17) 0.17546(16) 0.0737(10) Uani 1 1 d . . .
H39A H -0.1302 0.0750 0.1847 0.111 Uiso 1 1 calc R . .
H39B H -0.1075 0.0050 0.2109 0.111 Uiso 1 1 calc R . .
H39C H -0.1256 0.0141 0.1387 0.111 Uiso 1 1 calc R . .
C40 C 0.0242(2) -0.01382(17) 0.14972(19) 0.0891(12) Uani 1 1 d . . .
H40A H 0.0771 -0.0038 0.1423 0.134 Uiso 1 1 calc R . .
H40B H 0.0031 -0.0351 0.1130 0.134 Uiso 1 1 calc R . .
H40C H 0.0198 -0.0429 0.1856 0.134 Uiso 1 1 calc R . .
B1 B 0.3415(2) 0.10847(18) 0.15632(15) 0.0479(9) Uani 1 1 d . . .
B3 B 0.24380(19) 0.07864(16) 0.19243(14) 0.0429(8) Uani 1 1 d . . .
H3 H 0.2213 0.0400 0.2242 0.051 Uiso 1 1 calc R . .
B4 B 0.26950(18) 0.16045(16) 0.20033(15) 0.0421(8) Uani 1 1 d . . .
H4 H 0.2789 0.1762 0.2496 0.051 Uiso 1 1 calc R . .
B5 B 0.3269(2) 0.19939(19) 0.14346(16) 0.0531(9) Uani 1 1 d . . .
H5 H 0.3647 0.2385 0.1620 0.064 Uiso 1 1 calc R . .
B6 B 0.3623(2) 0.1525(2) 0.08135(16) 0.0602(10) Uani 1 1 d . . .
H6 H 0.4207 0.1645 0.0657 0.072 Uiso 1 1 calc R . .
B7 B 0.3350(2) 0.0706(2) 0.07590(15) 0.0591(10) Uani 1 1 d . . .
H7 H 0.3764 0.0348 0.0567 0.071 Uiso 1 1 calc R . .
B9 B 0.17582(19) 0.14539(16) 0.17410(13) 0.0395(8) Uani 1 1 d . . .
B10 B 0.22673(19) 0.20811(18) 0.13729(15) 0.0490(9) Uani 1 1 d . . .
H10 H 0.1954 0.2550 0.1436 0.059 Uiso 1 1 calc R . .
B11 B 0.2821(2) 0.2050(2) 0.06802(17) 0.0623(11) Uani 1 1 d . . .
H11 H 0.2833 0.2495 0.0379 0.075 Uiso 1 1 calc R . .
B12 B 0.2887(2) 0.1296(2) 0.02956(17) 0.0659(11) Uani 1 1 d . . .
H12 H 0.2945 0.1296 -0.0223 0.079 Uiso 1 1 calc R . .
B13 B 0.1993(2) 0.14943(19) 0.07498(15) 0.0541(10) Uani 1 1 d . . .
H13 H 0.1428 0.1474 0.0521 0.065 Uiso 1 1 calc R . .
H1 H 0.3898(15) 0.0896(12) 0.1832(11) 0.048(7) Uiso 1 1 d . . .
H9 H 0.1642(15) 0.0891(13) 0.1663(12) 0.059(8) Uiso 1 1 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
N1 C14 1.340(3) . ?
N1 C17 1.446(3) . ?
N1 C15 1.471(3) . ?
N2 C14 1.332(3) . ?
N2 C29 1.448(3) . ?
N2 C16 1.480(3) . ?
C2 C11 1.528(4) . ?
C2 C8 1.541(4) . ?
C2 B3 1.578(4) . ?
C2 B7 1.660(5) . ?
C2 B1 1.861(4) . ?
C8 C13 1.516(4) . ?
C8 B12 1.660(5) . ?
C8 B13 1.661(5) . ?
C8 B7 1.729(5) . ?
C11 C12 1.536(4) . ?
C12 C13 1.536(5) . ?
C14 B9 1.602(4) . ?
C15 C16 1.506(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.398(3) . ?
C18 C19 1.393(4) . ?
C18 C26 1.509(4) . ?
C19 C20 1.360(5) . ?
C20 C21 1.360(5) . ?
C21 C22 1.385(4) . ?
C22 C23 1.512(4) . ?
C23 C25 1.527(4) . ?
C23 C24 1.532(4) . ?
C26 C28 1.528(5) . ?
C26 C27 1.546(5) . ?
C29 C30 1.402(4) . ?
C29 C34 1.403(4) . ?
C30 C31 1.390(4) . ?
C30 C38 1.513(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.362(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.504(4) . ?
C35 C36 1.528(5) . ?
C35 C37 1.531(4) . ?
C38 C40 1.518(4) . ?
C38 C39 1.526(4) . ?
B1 B6 1.851(5) . ?
B1 B7 1.866(5) . ?
B1 B5 1.870(5) . ?
B1 B4 1.883(5) . ?
B1 B3 1.965(5) . ?
B3 B4 1.718(5) . ?
B3 B9 1.836(4) . ?
B4 B5 1.751(4) . ?
B4 B9 1.755(4) . ?
B4 B10 1.804(4) . ?
B5 B6 1.731(5) . ?
B5 B10 1.765(5) . ?
B5 B11 1.779(5) . ?
B6 B7 1.723(6) . ?
B6 B12 1.751(5) . ?
B6 B11 1.779(5) . ?
B7 B12 1.739(5) . ?
B9 B10 1.731(5) . ?
B9 B13 2.135(4) . ?
B10 B11 1.756(5) . ?
B10 B13 1.834(5) . ?
B11 B12 1.729(6) . ?
B11 B13 1.837(5) . ?
B12 B13 1.877(5) . ?

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
C14 N1 C17 128.7(2) . . ?
C14 N1 C15 111.8(2) . . ?
C17 N1 C15 119.43(19) . . ?
C14 N2 C29 126.8(2) . . ?
C14 N2 C16 112.7(2) . . ?
C29 N2 C16 119.3(2) . . ?
C11 C2 C8 108.2(2) . . ?
C11 C2 B3 117.5(2) . . ?
C8 C2 B3 114.8(2) . . ?
C11 C2 B7 108.0(2) . . ?
C8 C2 B7 65.27(19) . . ?
B3 C2 B7 130.2(3) . . ?
C11 C2 B1 137.5(2) . . ?
C8 C2 B1 104.9(2) . . ?
B3 C2 B1 69.12(19) . . ?
B7 C2 B1 63.70(19) . . ?
C13 C8 C2 106.0(3) . . ?
C13 C8 B12 121.7(3) . . ?
C2 C8 B12 116.7(2) . . ?
C13 C8 B13 124.8(3) . . ?
C2 C8 B13 115.7(2) . . ?
B12 C8 B13 68.8(2) . . ?
C13 C8 B7 116.7(3) . . ?
C2 C8 B7 60.69(18) . . ?
B12 C8 B7 61.7(2) . . ?
B13 C8 B7 114.7(3) . . ?
C2 C11 C12 105.7(3) . . ?
C13 C12 C11 105.9(3) . . ?
C8 C13 C12 105.8(3) . . ?
N2 C14 N1 109.2(2) . . ?
N2 C14 B9 122.9(2) . . ?
N1 C14 B9 127.9(2) . . ?
N1 C15 C16 103.9(2) . . ?
N2 C16 C15 102.4(2) . . ?
C18 C17 C22 123.0(2) . . ?
C18 C17 N1 117.8(2) . . ?
C22 C17 N1 119.0(2) . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C26 120.1(3) . . ?
C17 C18 C26 123.1(3) . . ?
C20 C19 C18 121.1(3) . . ?
C19 C20 C21 120.6(3) . . ?
C20 C21 C22 122.1(3) . . ?
C21 C22 C17 116.2(3) . . ?
C21 C22 C23 120.3(3) . . ?
C17 C22 C23 123.4(3) . . ?
C22 C23 C25 113.9(3) . . ?
C22 C23 C24 110.5(3) . . ?
C25 C23 C24 107.6(3) . . ?
C18 C26 C28 112.3(3) . . ?
C18 C26 C27 109.8(3) . . ?
C28 C26 C27 111.0(3) . . ?
C30 C29 C34 123.4(2) . . ?
C30 C29 N2 117.7(2) . . ?
C34 C29 N2 118.7(2) . . ?
C31 C30 C29 116.4(3) . . ?
C31 C30 C38 120.2(3) . . ?
C29 C30 C38 123.2(2) . . ?
C32 C31 C30 121.5(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 121.7(3) . . ?
C33 C34 C29 116.3(3) . . ?
C33 C34 C35 120.6(3) . . ?
C29 C34 C35 123.0(2) . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 C37 112.9(3) . . ?
C36 C35 C37 109.9(3) . . ?
C30 C38 C40 114.0(3) . . ?
C30 C38 C39 110.3(3) . . ?
C40 C38 C39 110.1(3) . . ?
B6 B1 C2 101.2(2) . . ?
B6 B1 B7 55.2(2) . . ?
C2 B1 B7 52.88(17) . . ?
B6 B1 B5 55.44(19) . . ?
C2 B1 B5 122.8(2) . . ?
B7 B1 B5 105.1(2) . . ?
B6 B1 B4 106.6(2) . . ?
C2 B1 B4 95.6(2) . . ?
B7 B1 B4 129.5(2) . . ?
B5 B1 B4 55.62(17) . . ?
B6 B1 B3 130.5(2) . . ?
C2 B1 B3 48.62(15) . . ?
B7 B1 B3 100.0(2) . . ?
B5 B1 B3 103.8(2) . . ?
B4 B1 B3 52.96(16) . . ?
C2 B3 B4 114.6(2) . . ?
C2 B3 B9 109.7(2) . . ?
B4 B3 B9 59.06(18) . . ?
C2 B3 B1 62.26(18) . . ?
B4 B3 B1 61.09(18) . . ?
B9 B3 B1 104.8(2) . . ?
B3 B4 B5 120.9(2) . . ?
B3 B4 B9 63.84(19) . . ?
B5 B4 B9 113.3(2) . . ?
B3 B4 B10 109.4(2) . . ?
B5 B4 B10 59.50(18) . . ?
B9 B4 B10 58.17(18) . . ?
B3 B4 B1 65.95(19) . . ?
B5 B4 B1 61.81(19) . . ?
B9 B4 B1 111.8(2) . . ?
B10 B4 B1 102.1(2) . . ?
B6 B5 B4 118.7(3) . . ?
B6 B5 B10 110.7(3) . . ?
B4 B5 B10 61.74(18) . . ?
B6 B5 B11 60.9(2) . . ?
B4 B5 B11 113.0(3) . . ?
B10 B5 B11 59.39(19) . . ?
B6 B5 B1 61.7(2) . . ?
B4 B5 B1 62.57(18) . . ?
B10 B5 B1 104.1(2) . . ?
B11 B5 B1 104.6(3) . . ?
B7 B6 B5 118.4(3) . . ?
B7 B6 B12 60.1(2) . . ?
B5 B6 B12 110.8(3) . . ?
B7 B6 B11 110.0(3) . . ?
B5 B6 B11 60.9(2) . . ?
B12 B6 B11 58.6(2) . . ?
B7 B6 B1 62.8(2) . . ?
B5 B6 B1 62.85(19) . . ?
B12 B6 B1 105.3(3) . . ?
B11 B6 B1 105.5(2) . . ?
C2 B7 B6 116.1(3) . . ?
C2 B7 C8 54.04(18) . . ?
B6 B7 C8 104.2(3) . . ?
C2 B7 B12 106.6(3) . . ?
B6 B7 B12 60.8(2) . . ?
C8 B7 B12 57.2(2) . . ?
C2 B7 B1 63.41(18) . . ?
B6 B7 B1 62.0(2) . . ?
C8 B7 B1 97.5(2) . . ?
B12 B7 B1 105.2(3) . . ?
C14 B9 B10 114.9(2) . . ?
C14 B9 B4 122.1(2) . . ?
B10 B9 B4 62.34(18) . . ?
C14 B9 B3 129.3(2) . . ?
B10 B9 B3 107.3(2) . . ?
B4 B9 B3 57.09(18) . . ?
C14 B9 B13 130.4(2) . . ?
B10 B9 B13 55.45(17) . . ?
B4 B9 B13 97.1(2) . . ?
B3 B9 B13 96.35(19) . . ?
B9 B10 B11 129.2(3) . . ?
B9 B10 B5 113.8(2) . . ?
B11 B10 B5 60.7(2) . . ?
B9 B10 B4 59.48(17) . . ?
B11 B10 B4 111.6(3) . . ?
B5 B10 B4 58.76(18) . . ?
B9 B10 B13 73.5(2) . . ?
B11 B10 B13 61.5(2) . . ?
B5 B10 B13 104.4(2) . . ?
B4 B10 B13 107.1(2) . . ?
B12 B11 B10 117.3(3) . . ?
B12 B11 B6 59.9(2) . . ?
B10 B11 B6 108.9(2) . . ?
B12 B11 B5 109.6(3) . . ?
B10 B11 B5 59.90(19) . . ?
B6 B11 B5 58.2(2) . . ?
B12 B11 B13 63.4(2) . . ?
B10 B11 B13 61.3(2) . . ?
B6 B11 B13 104.2(3) . . ?
B5 B11 B13 103.7(2) . . ?
C8 B12 B11 109.1(3) . . ?
C8 B12 B7 61.1(2) . . ?
B11 B12 B7 111.6(3) . . ?
C8 B12 B6 105.9(2) . . ?
B11 B12 B6 61.5(2) . . ?
B7 B12 B6 59.2(2) . . ?
C8 B12 B13 55.63(19) . . ?
B11 B12 B13 61.1(2) . . ?
B7 B12 B13 104.2(2) . . ?
B6 B12 B13 103.7(2) . . ?
C8 B13 B10 123.3(2) . . ?
C8 B13 B11 104.1(3) . . ?
B10 B13 B11 57.14(19) . . ?
C8 B13 B12 55.6(2) . . ?
B10 B13 B12 106.7(2) . . ?
B11 B13 B12 55.5(2) . . ?
C8 B13 B9 97.1(2) . . ?
B10 B13 B9 51.02(16) . . ?
B11 B13 B9 104.6(2) . . ?
B12 B13 B9 130.8(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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/. 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1032168'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H43 B11 N2'
_chemical_formula_weight         502.53

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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                   11.591(3)
_cell_length_b                   15.516(4)
_cell_length_c                   16.796(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3020.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    45
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22021
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.24
_reflns_number_total             5470
_reflns_number_gt                2576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1190P)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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5470
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2472
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.7121(5) 0.6045(3) 0.1699(2) 0.0465(14) Uani 1 1 d . . .
N2 N 0.7083(4) 0.6037(3) 0.3006(2) 0.0422(13) Uani 1 1 d . . .
C2 C 0.8113(5) 0.8898(4) 0.3453(3) 0.0393(15) Uani 1 1 d . . .
C8 C 0.6835(5) 0.9140(4) 0.3278(3) 0.0410(15) Uani 1 1 d . . .
C11 C 0.8298(6) 0.8970(4) 0.4375(3) 0.0524(17) Uani 1 1 d . . .
H11A H 0.8405 0.8405 0.4610 0.063 Uiso 1 1 calc R . .
H11B H 0.8966 0.9323 0.4495 0.063 Uiso 1 1 calc R . .
C12 C 0.7182(6) 0.9397(4) 0.4693(3) 0.0587(19) Uani 1 1 d . . .
H12A H 0.6998 0.9180 0.5219 0.070 Uiso 1 1 calc R . .
H12B H 0.7277 1.0018 0.4724 0.070 Uiso 1 1 calc R . .
C13 C 0.6217(5) 0.9164(4) 0.4097(3) 0.0485(16) Uani 1 1 d . . .
H13A H 0.5612 0.9596 0.4101 0.058 Uiso 1 1 calc R . .
H13B H 0.5882 0.8607 0.4223 0.058 Uiso 1 1 calc R . .
C14 C 0.7199(4) 0.6552(3) 0.2348(3) 0.0357(13) Uani 1 1 d . . .
C15 C 0.6934(7) 0.5131(4) 0.1901(3) 0.0615(19) Uani 1 1 d . . .
H15A H 0.7561 0.4776 0.1704 0.074 Uiso 1 1 calc R . .
H15B H 0.6214 0.4923 0.1676 0.074 Uiso 1 1 calc R . .
C16 C 0.6891(7) 0.5118(4) 0.2812(3) 0.0588(19) Uani 1 1 d . . .
H16A H 0.6148 0.4920 0.3004 0.071 Uiso 1 1 calc R . .
H16B H 0.7494 0.4756 0.3032 0.071 Uiso 1 1 calc R . .
C17 C 0.7190(6) 0.6291(3) 0.0860(3) 0.0414(15) Uani 1 1 d . . .
C18 C 0.6172(6) 0.6524(4) 0.0470(3) 0.0443(16) Uani 1 1 d . . .
C19 C 0.6251(6) 0.6766(4) -0.0340(3) 0.0544(18) Uani 1 1 d . . .
H19A H 0.5587 0.6930 -0.0612 0.065 Uiso 1 1 calc R . .
C20 C 0.7302(7) 0.6764(4) -0.0738(3) 0.0553(19) Uani 1 1 d . . .
C21 C 0.8277(6) 0.6480(4) -0.0334(3) 0.0587(19) Uani 1 1 d . . .
H21A H 0.8974 0.6450 -0.0607 0.070 Uiso 1 1 calc R . .
C22 C 0.8250(6) 0.6237(4) 0.0473(3) 0.0474(17) Uani 1 1 d . . .
C23 C 0.9336(7) 0.5911(5) 0.0878(4) 0.072(2) Uani 1 1 d . . .
H23A H 0.9168 0.5775 0.1423 0.108 Uiso 1 1 calc R . .
H23B H 0.9920 0.6349 0.0857 0.108 Uiso 1 1 calc R . .
H23C H 0.9606 0.5404 0.0609 0.108 Uiso 1 1 calc R . .
C24 C 0.5022(6) 0.6578(5) 0.0885(4) 0.071(2) Uani 1 1 d . . .
H24A H 0.5107 0.6394 0.1428 0.107 Uiso 1 1 calc R . .
H24B H 0.4478 0.6211 0.0619 0.107 Uiso 1 1 calc R . .
H24C H 0.4750 0.7162 0.0874 0.107 Uiso 1 1 calc R . .
C25 C 0.7388(7) 0.7100(5) -0.1598(3) 0.086(3) Uani 1 1 d . . .
H25A H 0.8172 0.7055 -0.1778 0.129 Uiso 1 1 calc R . .
H25B H 0.7149 0.7692 -0.1615 0.129 Uiso 1 1 calc R . .
H25C H 0.6897 0.6762 -0.1937 0.129 Uiso 1 1 calc R . .
C26 C 0.7089(6) 0.6309(3) 0.3845(3) 0.0374(15) Uani 1 1 d . . .
C27 C 0.6064(5) 0.6648(4) 0.4156(3) 0.0416(15) Uani 1 1 d . . .
C28 C 0.6072(6) 0.6904(4) 0.4966(3) 0.0466(16) Uani 1 1 d . . .
H28A H 0.5408 0.7136 0.5190 0.056 Uiso 1 1 calc R . .
C29 C 0.7062(5) 0.6813(4) 0.5431(3) 0.0421(15) Uani 1 1 d . . .
C30 C 0.8040(6) 0.6450(4) 0.5100(3) 0.0467(16) Uani 1 1 d . . .
H30A H 0.8690 0.6375 0.5418 0.056 Uiso 1 1 calc R . .
C31 C 0.8082(5) 0.6188(4) 0.4291(3) 0.0400(15) Uani 1 1 d . . .
C32 C 0.9171(6) 0.5790(5) 0.3955(4) 0.065(2) Uani 1 1 d . . .
H32A H 0.9053 0.5648 0.3405 0.098 Uiso 1 1 calc R . .
H32B H 0.9355 0.5276 0.4247 0.098 Uiso 1 1 calc R . .
H32C H 0.9796 0.6193 0.4000 0.098 Uiso 1 1 calc R . .
C33 C 0.4953(5) 0.6735(5) 0.3678(3) 0.0579(19) Uani 1 1 d . . .
H33A H 0.5082 0.6537 0.3144 0.087 Uiso 1 1 calc R . .
H33B H 0.4720 0.7329 0.3667 0.087 Uiso 1 1 calc R . .
H33C H 0.4359 0.6395 0.3922 0.087 Uiso 1 1 calc R . .
C34 C 0.7050(6) 0.7122(5) 0.6301(3) 0.062(2) Uani 1 1 d . . .
H34A H 0.7789 0.7015 0.6539 0.093 Uiso 1 1 calc R . .
H34B H 0.6465 0.6815 0.6591 0.093 Uiso 1 1 calc R . .
H34C H 0.6887 0.7728 0.6317 0.093 Uiso 1 1 calc R . .
B1 B 0.8919(6) 0.9161(4) 0.2532(4) 0.0505(18) Uani 1 1 d . . .
B3 B 0.8541(6) 0.8037(4) 0.3039(4) 0.0429(18) Uani 1 1 d . . .
H3 H 0.8878 0.7598 0.3497 0.051 Uiso 1 1 calc R . .
B4 B 0.8577(6) 0.8095(5) 0.1988(4) 0.0438(19) Uani 1 1 d . . .
H4 H 0.9247 0.7702 0.1699 0.053 Uiso 1 1 calc R . .
B5 B 0.8245(7) 0.9077(5) 0.1513(4) 0.048(2) Uani 1 1 d . . .
H5 H 0.8723 0.9194 0.0958 0.058 Uiso 1 1 calc R . .
B6 B 0.7928(7) 0.9997(5) 0.2058(4) 0.051(2) Uani 1 1 d . . .
H6 H 0.8227 1.0615 0.1812 0.061 Uiso 1 1 calc R . .
B7 B 0.7896(6) 0.9883(4) 0.3105(4) 0.0430(17) Uani 1 1 d . . .
H7 H 0.8168 1.0435 0.3469 0.052 Uiso 1 1 calc R . .
B9 B 0.7399(5) 0.7570(4) 0.2417(3) 0.0364(15) Uani 1 1 d . . .
B10 B 0.7155(7) 0.8283(4) 0.1621(3) 0.0455(18) Uani 1 1 d . . .
H10 H 0.6759 0.7921 0.1129 0.055 Uiso 1 1 calc R . .
B11 B 0.6775(7) 0.9371(5) 0.1635(4) 0.0483(19) Uani 1 1 d . . .
H11 H 0.6215 0.9598 0.1149 0.058 Uiso 1 1 calc R . .
B12 B 0.6611(6) 0.9865(4) 0.2567(3) 0.0412(16) Uani 1 1 d . . .
H12 H 0.5976 1.0389 0.2626 0.049 Uiso 1 1 calc R . .
B13 B 0.6254(6) 0.8683(4) 0.2459(4) 0.0440(17) Uani 1 1 d . . .
H13 H 0.5632 0.8179 0.2629 0.053 Uiso 1 1 calc R . .
H9 H 0.752(3) 0.764(3) 0.320(2) 0.018(11) Uiso 1 1 d . . .
H1 H 0.992(4) 0.932(3) 0.259(3) 0.040(13) Uiso 1 1 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
N1 C14 1.347(6) . ?
N1 C17 1.461(6) . ?
N1 C15 1.475(7) . ?
N2 C14 1.370(6) . ?
N2 C26 1.471(6) . ?
N2 C16 1.480(7) . ?
C2 C8 1.557(8) . ?
C2 C11 1.568(7) . ?
C2 B3 1.586(9) . ?
C2 B7 1.655(9) . ?
C2 B1 1.854(9) . ?
C8 C13 1.552(7) . ?
C8 B12 1.660(8) . ?
C8 B13 1.687(8) . ?
C8 B7 1.709(9) . ?
C11 C12 1.547(8) . ?
C12 C13 1.545(8) . ?
C14 B9 1.601(8) . ?
C15 C16 1.531(7) . ?
C17 C22 1.393(8) . ?
C17 C18 1.398(8) . ?
C18 C19 1.415(7) . ?
C18 C24 1.506(8) . ?
C19 C20 1.389(9) . ?
C20 C21 1.390(9) . ?
C20 C25 1.539(8) . ?
C21 C22 1.408(8) . ?
C22 C23 1.516(9) . ?
C26 C31 1.386(8) . ?
C26 C27 1.401(8) . ?
C27 C28 1.416(7) . ?
C27 C33 1.523(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.382(8) . ?
C29 C34 1.538(7) . ?
C30 C31 1.420(7) . ?
C31 C32 1.514(8) . ?
B1 B5 1.885(10) . ?
B1 B7 1.894(10) . ?
B1 B6 1.907(10) . ?
B1 B4 1.931(10) . ?
B1 B3 1.991(9) . ?
B3 B4 1.768(9) . ?
B3 B9 1.835(9) . ?
B4 B9 1.745(9) . ?
B4 B5 1.762(10) . ?
B4 B10 1.784(10) . ?
B5 B6 1.736(10) . ?
B5 B10 1.774(10) . ?
B5 B11 1.775(11) . ?
B6 B12 1.762(10) . ?
B6 B7 1.768(9) . ?
B6 B11 1.799(11) . ?
B7 B12 1.742(9) . ?
B9 B10 1.759(8) . ?
B10 B11 1.745(10) . ?
B10 B13 1.860(9) . ?
B11 B12 1.755(9) . ?
B11 B13 1.850(9) . ?
B12 B13 1.889(9) . ?

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
C14 N1 C17 128.6(4) . . ?
C14 N1 C15 112.6(4) . . ?
C17 N1 C15 118.7(4) . . ?
C14 N2 C26 127.2(4) . . ?
C14 N2 C16 113.5(4) . . ?
C26 N2 C16 119.2(4) . . ?
C8 C2 C11 107.4(4) . . ?
C8 C2 B3 114.7(5) . . ?
C11 C2 B3 116.8(5) . . ?
C8 C2 B7 64.2(4) . . ?
C11 C2 B7 107.7(4) . . ?
B3 C2 B7 132.1(5) . . ?
C8 C2 B1 105.6(4) . . ?
C11 C2 B1 137.8(5) . . ?
B3 C2 B1 70.2(4) . . ?
B7 C2 B1 65.1(4) . . ?
C13 C8 C2 106.1(4) . . ?
C13 C8 B12 123.3(5) . . ?
C2 C8 B12 116.7(4) . . ?
C13 C8 B13 123.2(5) . . ?
C2 C8 B13 115.6(5) . . ?
B12 C8 B13 68.7(4) . . ?
C13 C8 B7 117.8(5) . . ?
C2 C8 B7 60.7(4) . . ?
B12 C8 B7 62.3(4) . . ?
B13 C8 B7 115.6(4) . . ?
C12 C11 C2 104.9(5) . . ?
C13 C12 C11 106.3(4) . . ?
C12 C13 C8 104.2(5) . . ?
N1 C14 N2 107.8(4) . . ?
N1 C14 B9 130.1(5) . . ?
N2 C14 B9 122.1(4) . . ?
N1 C15 C16 104.3(4) . . ?
N2 C16 C15 101.7(4) . . ?
C22 C17 C18 122.8(5) . . ?
C22 C17 N1 118.9(5) . . ?
C18 C17 N1 118.2(5) . . ?
C17 C18 C19 117.7(6) . . ?
C17 C18 C24 123.0(5) . . ?
C19 C18 C24 119.2(6) . . ?
C20 C19 C18 121.2(6) . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 C25 120.4(6) . . ?
C21 C20 C25 120.8(7) . . ?
C20 C21 C22 122.5(6) . . ?
C17 C22 C21 116.9(6) . . ?
C17 C22 C23 122.9(5) . . ?
C21 C22 C23 120.2(6) . . ?
C31 C26 C27 123.6(5) . . ?
C31 C26 N2 118.9(5) . . ?
C27 C26 N2 117.5(5) . . ?
C26 C27 C28 117.2(5) . . ?
C26 C27 C33 123.6(5) . . ?
C28 C27 C33 119.2(5) . . ?
C29 C28 C27 121.0(6) . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 C34 121.1(5) . . ?
C28 C29 C34 119.5(6) . . ?
C29 C30 C31 122.0(6) . . ?
C26 C31 C30 116.8(5) . . ?
C26 C31 C32 123.1(5) . . ?
C30 C31 C32 120.1(5) . . ?
C2 B1 B5 122.2(5) . . ?
C2 B1 B7 52.4(3) . . ?
B5 B1 B7 104.0(5) . . ?
C2 B1 B6 101.2(4) . . ?
B5 B1 B6 54.5(4) . . ?
B7 B1 B6 55.4(3) . . ?
C2 B1 B4 95.9(4) . . ?
B5 B1 B4 55.0(4) . . ?
B7 B1 B4 128.2(5) . . ?
B6 B1 B4 105.2(5) . . ?
C2 B1 B3 48.6(3) . . ?
B5 B1 B3 103.6(4) . . ?
B7 B1 B3 99.3(4) . . ?
B6 B1 B3 129.9(5) . . ?
B4 B1 B3 53.6(3) . . ?
C2 B3 B4 113.7(5) . . ?
C2 B3 B9 110.9(5) . . ?
B4 B3 B9 57.9(4) . . ?
C2 B3 B1 61.2(4) . . ?
B4 B3 B1 61.5(4) . . ?
B9 B3 B1 105.2(4) . . ?
B9 B4 B5 114.8(5) . . ?
B9 B4 B3 63.0(4) . . ?
B5 B4 B3 119.4(5) . . ?
B9 B4 B10 59.8(4) . . ?
B5 B4 B10 60.0(4) . . ?
B3 B4 B10 109.4(5) . . ?
B9 B4 B1 111.4(5) . . ?
B5 B4 B1 61.2(4) . . ?
B3 B4 B1 64.9(4) . . ?
B10 B4 B1 102.3(5) . . ?
B6 B5 B4 121.3(5) . . ?
B6 B5 B10 111.5(5) . . ?
B4 B5 B10 60.6(4) . . ?
B6 B5 B11 61.6(4) . . ?
B4 B5 B11 112.3(5) . . ?
B10 B5 B11 58.9(4) . . ?
B6 B5 B1 63.4(4) . . ?
B4 B5 B1 63.8(4) . . ?
B10 B5 B1 104.5(4) . . ?
B11 B5 B1 106.0(5) . . ?
B5 B6 B12 110.1(5) . . ?
B5 B6 B7 116.5(5) . . ?
B12 B6 B7 59.1(4) . . ?
B5 B6 B11 60.3(4) . . ?
B12 B6 B11 59.0(4) . . ?
B7 B6 B11 108.8(5) . . ?
B5 B6 B1 62.1(4) . . ?
B12 B6 B1 103.9(4) . . ?
B7 B6 B1 61.9(4) . . ?
B11 B6 B1 104.2(5) . . ?
C2 B7 C8 55.1(4) . . ?
C2 B7 B12 107.4(5) . . ?
C8 B7 B12 57.5(3) . . ?
C2 B7 B6 116.2(5) . . ?
C8 B7 B6 104.6(5) . . ?
B12 B7 B6 60.3(4) . . ?
C2 B7 B1 62.5(4) . . ?
C8 B7 B1 98.0(4) . . ?
B12 B7 B1 105.2(4) . . ?
B6 B7 B1 62.7(4) . . ?
C14 B9 B4 123.0(5) . . ?
C14 B9 B10 122.8(5) . . ?
B4 B9 B10 61.2(4) . . ?
C14 B9 B3 122.4(5) . . ?
B4 B9 B3 59.1(3) . . ?
B10 B9 B3 107.5(5) . . ?
B11 B10 B9 129.8(5) . . ?
B11 B10 B5 60.6(4) . . ?
B9 B10 B5 113.6(5) . . ?
B11 B10 B4 112.7(5) . . ?
B9 B10 B4 59.0(4) . . ?
B5 B10 B4 59.4(4) . . ?
B11 B10 B13 61.7(4) . . ?
B9 B10 B13 74.0(4) . . ?
B5 B10 B13 104.2(5) . . ?
B4 B10 B13 108.2(4) . . ?
B10 B11 B12 117.5(5) . . ?
B10 B11 B5 60.5(4) . . ?
B12 B11 B5 108.6(5) . . ?
B10 B11 B6 109.9(5) . . ?
B12 B11 B6 59.4(4) . . ?
B5 B11 B6 58.1(4) . . ?
B10 B11 B13 62.2(4) . . ?
B12 B11 B13 63.2(4) . . ?
B5 B11 B13 104.6(5) . . ?
B6 B11 B13 105.0(4) . . ?
C8 B12 B7 60.3(4) . . ?
C8 B12 B11 109.2(5) . . ?
B7 B12 B11 112.1(5) . . ?
C8 B12 B6 107.0(5) . . ?
B7 B12 B6 60.6(4) . . ?
B11 B12 B6 61.5(4) . . ?
C8 B12 B13 56.3(3) . . ?
B7 B12 B13 104.6(4) . . ?
B11 B12 B13 60.9(4) . . ?
B6 B12 B13 104.8(4) . . ?
C8 B13 B11 103.7(4) . . ?
C8 B13 B10 122.2(5) . . ?
B11 B13 B10 56.1(4) . . ?
C8 B13 B12 54.9(3) . . ?
B11 B13 B12 56.0(3) . . ?
B10 B13 B12 105.9(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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/. 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1032169'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H63 B11 N2 O'
_chemical_formula_weight         718.84

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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                   10.343(4)
_cell_length_b                   18.963(7)
_cell_length_c                   22.347(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4383(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    186
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26278
_diffrn_reflns_av_R_equivalents  0.1752
_diffrn_reflns_av_sigmaI/netI    0.2033
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7947
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.0863P)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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0133(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7947
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1844
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_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 0.4766(4) 0.43684(19) 1.30664(15) 0.0320(9) Uani 1 1 d . . .
N2 N 0.4329(4) 0.41519(19) 1.21467(17) 0.0326(9) Uani 1 1 d . . .
C2 C 0.0959(5) 0.6011(2) 1.22442(19) 0.0333(12) Uani 1 1 d . . .
C8 C 0.1853(5) 0.6169(2) 1.1711(2) 0.0333(12) Uani 1 1 d . . .
C11 C -0.0370(5) 0.5812(3) 1.2001(2) 0.0457(14) Uani 1 1 d . . .
H11A H -0.1049 0.6114 1.2180 0.055 Uiso 1 1 calc R . .
H11B H -0.0571 0.5313 1.2091 0.055 Uiso 1 1 calc R . .
C12 C -0.0282(6) 0.5932(3) 1.1320(2) 0.0503(15) Uani 1 1 d . . .
H12A H -0.0775 0.5565 1.1102 0.060 Uiso 1 1 calc R . .
H12B H -0.0635 0.6400 1.1211 0.060 Uiso 1 1 calc R . .
C13 C 0.1159(5) 0.5888(3) 1.1164(2) 0.0426(13) Uani 1 1 d . . .
H13A H 0.1416 0.5394 1.1083 0.051 Uiso 1 1 calc R . .
H13B H 0.1358 0.6179 1.0808 0.051 Uiso 1 1 calc R . .
C14 C 0.4114(5) 0.4621(2) 1.25889(19) 0.0287(11) Uani 1 1 d . . .
C15 C 0.5365(5) 0.3746(2) 1.2925(2) 0.0394(13) Uani 1 1 d . . .
H15A H 0.5867 0.3462 1.3187 0.047 Uiso 1 1 calc R . .
C16 C 0.5110(5) 0.3613(2) 1.2346(2) 0.0393(13) Uani 1 1 d . . .
H16A H 0.5409 0.3222 1.2119 0.047 Uiso 1 1 calc R . .
C17 C 0.4813(5) 0.4645(2) 1.3677(2) 0.0376(13) Uani 1 1 d . . .
C18 C 0.5913(5) 0.5018(2) 1.3846(2) 0.0373(12) Uani 1 1 d . . .
C19 C 0.5978(6) 0.5221(3) 1.4448(2) 0.0478(14) Uani 1 1 d . . .
H19A H 0.6713 0.5472 1.4589 0.057 Uiso 1 1 calc R . .
C20 C 0.4987(6) 0.5062(3) 1.4838(2) 0.0507(16) Uani 1 1 d . . .
H20A H 0.5037 0.5210 1.5243 0.061 Uiso 1 1 calc R . .
C21 C 0.3921(6) 0.4688(3) 1.4641(2) 0.0489(15) Uani 1 1 d . . .
H21A H 0.3253 0.4582 1.4919 0.059 Uiso 1 1 calc R . .
C22 C 0.3789(5) 0.4463(3) 1.4058(2) 0.0405(13) Uani 1 1 d . . .
C23 C 0.2614(5) 0.4061(3) 1.3858(2) 0.0448(13) Uani 1 1 d . . .
H23A H 0.2493 0.4167 1.3423 0.054 Uiso 1 1 calc R . .
C24 C 0.2810(7) 0.3257(3) 1.3908(3) 0.073(2) Uani 1 1 d . . .
H24A H 0.3602 0.3122 1.3696 0.109 Uiso 1 1 calc R . .
H24B H 0.2069 0.3013 1.3730 0.109 Uiso 1 1 calc R . .
H24C H 0.2886 0.3125 1.4331 0.109 Uiso 1 1 calc R . .
C25 C 0.1395(6) 0.4291(4) 1.4171(3) 0.0722(19) Uani 1 1 d . . .
H25A H 0.1282 0.4801 1.4121 0.108 Uiso 1 1 calc R . .
H25B H 0.1457 0.4178 1.4598 0.108 Uiso 1 1 calc R . .
H25C H 0.0652 0.4044 1.3997 0.108 Uiso 1 1 calc R . .
C26 C 0.7023(5) 0.5160(3) 1.3427(2) 0.0425(13) Uani 1 1 d . . .
H26A H 0.6720 0.5086 1.3007 0.051 Uiso 1 1 calc R . .
C27 C 0.8139(6) 0.4647(4) 1.3554(3) 0.0690(18) Uani 1 1 d . . .
H27A H 0.8850 0.4740 1.3275 0.103 Uiso 1 1 calc R . .
H27B H 0.7836 0.4161 1.3502 0.103 Uiso 1 1 calc R . .
H27C H 0.8443 0.4713 1.3965 0.103 Uiso 1 1 calc R . .
C28 C 0.7535(7) 0.5908(3) 1.3485(3) 0.0635(17) Uani 1 1 d . . .
H28A H 0.8232 0.5982 1.3195 0.095 Uiso 1 1 calc R . .
H28B H 0.7868 0.5981 1.3891 0.095 Uiso 1 1 calc R . .
H28C H 0.6834 0.6244 1.3406 0.095 Uiso 1 1 calc R . .
C29 C 0.3770(5) 0.4150(2) 1.1547(2) 0.0336(12) Uani 1 1 d . . .
C30 C 0.4524(5) 0.4410(2) 1.1080(2) 0.0374(13) Uani 1 1 d . . .
C31 C 0.3982(7) 0.4356(3) 1.0509(2) 0.0544(16) Uani 1 1 d . . .
H31A H 0.4442 0.4537 1.0175 0.065 Uiso 1 1 calc R . .
C32 C 0.2804(7) 0.4046(3) 1.0421(3) 0.0628(18) Uani 1 1 d . . .
H32A H 0.2471 0.4004 1.0027 0.075 Uiso 1 1 calc R . .
C33 C 0.2090(7) 0.3794(3) 1.0898(3) 0.0626(18) Uani 1 1 d . . .
H33A H 0.1266 0.3589 1.0829 0.075 Uiso 1 1 calc R . .
C34 C 0.2567(6) 0.3837(2) 1.1477(2) 0.0449(14) Uani 1 1 d . . .
C35 C 0.1825(6) 0.3513(3) 1.1993(3) 0.0578(17) Uani 1 1 d . . .
H35A H 0.2167 0.3721 1.2373 0.069 Uiso 1 1 calc R . .
C36 C 0.2060(7) 0.2705(3) 1.2016(3) 0.084(2) Uani 1 1 d . . .
H36A H 0.2991 0.2612 1.2037 0.126 Uiso 1 1 calc R . .
H36B H 0.1703 0.2486 1.1655 0.126 Uiso 1 1 calc R . .
H36C H 0.1636 0.2508 1.2370 0.126 Uiso 1 1 calc R . .
C37 C 0.0374(7) 0.3663(4) 1.1967(4) 0.091(3) Uani 1 1 d . . .
H37A H 0.0229 0.4174 1.1971 0.137 Uiso 1 1 calc R . .
H37B H -0.0051 0.3450 1.2314 0.137 Uiso 1 1 calc R . .
H37C H 0.0013 0.3463 1.1599 0.137 Uiso 1 1 calc R . .
C38 C 0.5847(6) 0.4729(3) 1.1176(2) 0.0476(14) Uani 1 1 d . . .
H38A H 0.5884 0.4926 1.1591 0.057 Uiso 1 1 calc R . .
C39 C 0.6916(6) 0.4159(3) 1.1113(3) 0.074(2) Uani 1 1 d . . .
H39A H 0.6754 0.3777 1.1398 0.110 Uiso 1 1 calc R . .
H39B H 0.7762 0.4371 1.1196 0.110 Uiso 1 1 calc R . .
H39C H 0.6909 0.3970 1.0705 0.110 Uiso 1 1 calc R . .
C40 C 0.6139(7) 0.5321(3) 1.0735(3) 0.073(2) Uani 1 1 d . . .
H40A H 0.5493 0.5696 1.0779 0.109 Uiso 1 1 calc R . .
H40B H 0.6109 0.5136 1.0326 0.109 Uiso 1 1 calc R . .
H40C H 0.7002 0.5512 1.0816 0.109 Uiso 1 1 calc R . .
C41 C 0.2721(5) 0.7398(2) 1.1108(2) 0.0356(12) Uani 1 1 d . . .
C42 C 0.3876(6) 0.7474(3) 1.0799(2) 0.0456(14) Uani 1 1 d . . .
H42A H 0.4619 0.7233 1.0943 0.055 Uiso 1 1 calc R . .
C43 C 0.3994(6) 0.7883(3) 1.0295(2) 0.0571(16) Uani 1 1 d . . .
H43A H 0.4808 0.7933 1.0102 0.068 Uiso 1 1 calc R . .
C44 C 0.2931(7) 0.8215(3) 1.0075(2) 0.0541(17) Uani 1 1 d . . .
H44A H 0.3005 0.8495 0.9725 0.065 Uiso 1 1 calc R . .
C45 C 0.1748(7) 0.8151(3) 1.0352(2) 0.0559(16) Uani 1 1 d . . .
H45A H 0.1007 0.8384 1.0197 0.067 Uiso 1 1 calc R . .
C46 C 0.1667(6) 0.7737(3) 1.0862(2) 0.0523(15) Uani 1 1 d . . .
H46A H 0.0850 0.7685 1.1051 0.063 Uiso 1 1 calc R . .
B1 B 0.1593(6) 0.6546(3) 1.2866(2) 0.0341(14) Uani 1 1 d . . .
B3 B 0.1626(6) 0.5521(3) 1.2728(2) 0.0343(14) Uani 1 1 d . . .
B4 B 0.2907(6) 0.5904(3) 1.3102(3) 0.0373(14) Uani 1 1 d . . .
H4 H 0.3020 0.5727 1.3577 0.045 Uiso 1 1 calc R . .
B5 B 0.3356(6) 0.6782(3) 1.2952(3) 0.0384(15) Uani 1 1 d . . .
H5 H 0.3767 0.7077 1.3343 0.046 Uiso 1 1 calc R . .
B6 B 0.2449(6) 0.7281(3) 1.2448(2) 0.0357(14) Uani 1 1 d . . .
H6 H 0.2334 0.7855 1.2554 0.043 Uiso 1 1 calc R . .
B7 B 0.1165(6) 0.6860(3) 1.2101(2) 0.0347(14) Uani 1 1 d . . .
H7 H 0.0294 0.7189 1.1997 0.042 Uiso 1 1 calc R . .
B9 B 0.3285(6) 0.5329(3) 1.2517(2) 0.0376(14) Uani 1 1 d . . .
B10 B 0.4180(6) 0.6095(3) 1.2586(2) 0.0357(14) Uani 1 1 d . . .
H10 H 0.5223 0.5965 1.2661 0.043 Uiso 1 1 calc R . .
B11 B 0.3919(6) 0.6897(3) 1.2211(2) 0.0360(14) Uani 1 1 d . . .
H11 H 0.4797 0.7213 1.2090 0.043 Uiso 1 1 calc R . .
B12 B 0.2632(6) 0.6960(3) 1.1704(2) 0.0313(13) Uani 1 1 d . . .
B13 B 0.3436(6) 0.6065(3) 1.1833(2) 0.0333(14) Uani 1 1 d . . .
H13 H 0.3814 0.5754 1.1445 0.040 Uiso 1 1 calc R . .
H1 H 0.095(4) 0.6664(19) 1.3203(17) 0.022(10) Uiso 1 1 d . . .
H3 H 0.092(4) 0.519(2) 1.3021(17) 0.028(11) Uiso 1 1 d . . .
H9 H 0.227(6) 0.515(3) 1.226(2) 0.074(17) Uiso 1 1 d . . .
O1 O 0.7541(8) 0.7037(4) 1.4841(3) 0.136(3) Uani 1 1 d . . .
C49 C 0.5431(8) 0.7309(4) 1.4470(3) 0.090(2) Uani 1 1 d . . .
H49A H 0.5780 0.7078 1.4113 0.134 Uiso 1 1 calc R . .
H49B H 0.5221 0.7801 1.4377 0.134 Uiso 1 1 calc R . .
H49C H 0.4646 0.7063 1.4600 0.134 Uiso 1 1 calc R . .
C48 C 0.6407(10) 0.7288(4) 1.4957(3) 0.086(2) Uani 1 1 d . . .
C47 C 0.6130(10) 0.7597(5) 1.5532(3) 0.115(3) Uani 1 1 d . . .
H47A H 0.6874 0.7530 1.5798 0.172 Uiso 1 1 calc R . .
H47B H 0.5368 0.7368 1.5706 0.172 Uiso 1 1 calc R . .
H47C H 0.5961 0.8102 1.5483 0.172 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 C14 1.350(5) . ?
N1 C15 1.370(6) . ?
N1 C17 1.462(6) . ?
N2 C14 1.348(5) . ?
N2 C16 1.377(6) . ?
N2 C29 1.459(6) . ?
C2 C11 1.525(7) . ?
C2 C8 1.537(7) . ?
C2 B3 1.583(7) . ?
C2 B7 1.656(7) . ?
C2 B1 1.842(7) . ?
C8 C13 1.515(7) . ?
C8 B13 1.671(8) . ?
C8 B12 1.702(7) . ?
C8 B7 1.727(7) . ?
C11 C12 1.543(7) . ?
C12 C13 1.532(8) . ?
C14 B9 1.600(7) . ?
C15 C16 1.344(7) . ?
C17 C18 1.392(7) . ?
C17 C22 1.402(7) . ?
C18 C19 1.401(7) . ?
C18 C26 1.506(7) . ?
C19 C20 1.379(8) . ?
C20 C21 1.383(8) . ?
C21 C22 1.377(7) . ?
C22 C23 1.504(7) . ?
C23 C25 1.506(8) . ?
C23 C24 1.541(8) . ?
C26 C28 1.519(7) . ?
C26 C27 1.536(7) . ?
C29 C34 1.386(7) . ?
C29 C30 1.395(7) . ?
C30 C31 1.398(7) . ?
C30 C38 1.511(7) . ?
C31 C32 1.367(9) . ?
C32 C33 1.382(9) . ?
C33 C34 1.388(8) . ?
C34 C35 1.515(8) . ?
C35 C37 1.529(9) . ?
C35 C36 1.552(8) . ?
C38 C40 1.525(7) . ?
C38 C39 1.552(8) . ?
C41 C46 1.379(7) . ?
C41 C42 1.388(7) . ?
C41 B12 1.573(7) . ?
C42 C43 1.373(7) . ?
C43 C44 1.359(8) . ?
C44 C45 1.376(8) . ?
C45 C46 1.388(7) . ?
B1 B7 1.865(7) . ?
B1 B5 1.887(9) . ?
B1 B6 1.897(8) . ?
B1 B4 1.899(8) . ?
B1 B3 1.969(8) . ?
B3 B4 1.728(8) . ?
B3 B9 1.817(9) . ?
B4 B9 1.748(8) . ?
B4 B5 1.760(8) . ?
B4 B10 1.788(8) . ?
B5 B6 1.746(8) . ?
B5 B10 1.759(8) . ?
B5 B11 1.770(8) . ?
B6 B7 1.732(8) . ?
B6 B11 1.767(8) . ?
B6 B12 1.780(7) . ?
B7 B12 1.768(8) . ?
B9 B10 1.730(8) . ?
B9 B13 2.076(7) . ?
B10 B11 1.758(7) . ?
B10 B13 1.849(8) . ?
B11 B12 1.752(8) . ?
B11 B13 1.858(7) . ?
B12 B13 1.912(7) . ?
O1 C48 1.291(11) . ?
C49 C48 1.484(10) . ?
C48 C47 1.441(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
C14 N1 C15 110.4(4) . . ?
C14 N1 C17 128.8(4) . . ?
C15 N1 C17 120.6(4) . . ?
C14 N2 C16 110.4(4) . . ?
C14 N2 C29 127.5(4) . . ?
C16 N2 C29 121.9(4) . . ?
C11 C2 C8 108.3(4) . . ?
C11 C2 B3 119.3(4) . . ?
C8 C2 B3 112.4(4) . . ?
C11 C2 B7 106.7(4) . . ?
C8 C2 B7 65.4(3) . . ?
B3 C2 B7 130.3(4) . . ?
C11 C2 B1 136.5(4) . . ?
C8 C2 B1 105.3(4) . . ?
B3 C2 B1 69.7(3) . . ?
B7 C2 B1 64.2(3) . . ?
C13 C8 C2 105.8(4) . . ?
C13 C8 B13 123.7(4) . . ?
C2 C8 B13 116.0(4) . . ?
C13 C8 B12 121.8(4) . . ?
C2 C8 B12 117.6(4) . . ?
B13 C8 B12 69.0(3) . . ?
C13 C8 B7 118.6(4) . . ?
C2 C8 B7 60.7(3) . . ?
B13 C8 B7 114.3(4) . . ?
B12 C8 B7 62.0(3) . . ?
C2 C11 C12 105.2(4) . . ?
C13 C12 C11 105.8(4) . . ?
C8 C13 C12 105.0(4) . . ?
N2 C14 N1 105.3(4) . . ?
N2 C14 B9 124.6(4) . . ?
N1 C14 B9 130.1(4) . . ?
C16 C15 N1 107.2(4) . . ?
C15 C16 N2 106.7(4) . . ?
C18 C17 C22 125.2(4) . . ?
C18 C17 N1 117.6(4) . . ?
C22 C17 N1 117.0(5) . . ?
C17 C18 C19 116.1(5) . . ?
C17 C18 C26 123.0(4) . . ?
C19 C18 C26 120.8(5) . . ?
C20 C19 C18 120.8(5) . . ?
C19 C20 C21 120.2(5) . . ?
C22 C21 C20 122.6(5) . . ?
C21 C22 C17 115.1(5) . . ?
C21 C22 C23 121.2(5) . . ?
C17 C22 C23 123.7(5) . . ?
C22 C23 C25 113.0(5) . . ?
C22 C23 C24 111.9(5) . . ?
C25 C23 C24 111.3(5) . . ?
C18 C26 C28 112.3(4) . . ?
C18 C26 C27 110.2(4) . . ?
C28 C26 C27 108.3(5) . . ?
C34 C29 C30 124.7(4) . . ?
C34 C29 N2 117.4(4) . . ?
C30 C29 N2 117.7(4) . . ?
C29 C30 C31 115.7(5) . . ?
C29 C30 C38 122.8(4) . . ?
C31 C30 C38 121.5(5) . . ?
C32 C31 C30 121.4(6) . . ?
C31 C32 C33 121.0(6) . . ?
C32 C33 C34 120.6(6) . . ?
C29 C34 C33 116.7(5) . . ?
C29 C34 C35 122.8(5) . . ?
C33 C34 C35 120.4(6) . . ?
C34 C35 C37 113.2(6) . . ?
C34 C35 C36 110.2(5) . . ?
C37 C35 C36 109.8(5) . . ?
C30 C38 C40 112.4(5) . . ?
C30 C38 C39 110.8(4) . . ?
C40 C38 C39 108.2(5) . . ?
C46 C41 C42 115.7(5) . . ?
C46 C41 B12 122.5(5) . . ?
C42 C41 B12 121.8(5) . . ?
C43 C42 C41 122.9(5) . . ?
C44 C43 C42 119.0(6) . . ?
C43 C44 C45 121.2(5) . . ?
C44 C45 C46 118.2(6) . . ?
C41 C46 C45 122.9(6) . . ?
C2 B1 B7 53.1(3) . . ?
C2 B1 B5 123.4(4) . . ?
B7 B1 B5 104.3(4) . . ?
C2 B1 B6 101.5(3) . . ?
B7 B1 B6 54.8(3) . . ?
B5 B1 B6 54.9(3) . . ?
C2 B1 B4 96.4(3) . . ?
B7 B1 B4 129.0(4) . . ?
B5 B1 B4 55.4(3) . . ?
B6 B1 B4 105.9(4) . . ?
C2 B1 B3 48.9(3) . . ?
B7 B1 B3 100.1(3) . . ?
B5 B1 B3 103.5(4) . . ?
B6 B1 B3 129.8(4) . . ?
B4 B1 B3 53.0(3) . . ?
C2 B3 B4 114.7(4) . . ?
C2 B3 B9 110.6(4) . . ?
B4 B3 B9 59.0(3) . . ?
C2 B3 B1 61.3(3) . . ?
B4 B3 B1 61.4(3) . . ?
B9 B3 B1 104.8(4) . . ?
B3 B4 B9 63.0(3) . . ?
B3 B4 B5 120.5(4) . . ?
B9 B4 B5 112.9(4) . . ?
B3 B4 B10 109.7(4) . . ?
B9 B4 B10 58.6(3) . . ?
B5 B4 B10 59.4(3) . . ?
B3 B4 B1 65.6(3) . . ?
B9 B4 B1 110.7(4) . . ?
B5 B4 B1 62.0(3) . . ?
B10 B4 B1 102.6(4) . . ?
B6 B5 B10 111.2(4) . . ?
B6 B5 B4 119.6(4) . . ?
B10 B5 B4 61.1(3) . . ?
B6 B5 B11 60.3(3) . . ?
B10 B5 B11 59.7(3) . . ?
B4 B5 B11 112.5(4) . . ?
B6 B5 B1 62.8(3) . . ?
B10 B5 B1 104.2(4) . . ?
B4 B5 B1 62.6(3) . . ?
B11 B5 B1 104.6(4) . . ?
B7 B6 B5 116.8(4) . . ?
B7 B6 B11 109.6(4) . . ?
B5 B6 B11 60.5(3) . . ?
B7 B6 B12 60.4(3) . . ?
B5 B6 B12 111.1(4) . . ?
B11 B6 B12 59.2(3) . . ?
B7 B6 B1 61.6(3) . . ?
B5 B6 B1 62.2(3) . . ?
B11 B6 B1 104.3(4) . . ?
B12 B6 B1 105.0(4) . . ?
C2 B7 C8 54.0(3) . . ?
C2 B7 B6 117.4(4) . . ?
C8 B7 B6 105.0(4) . . ?
C2 B7 B12 108.1(4) . . ?
C8 B7 B12 58.3(3) . . ?
B6 B7 B12 61.1(3) . . ?
C2 B7 B1 62.8(3) . . ?
C8 B7 B1 97.0(3) . . ?
B6 B7 B1 63.5(3) . . ?
B12 B7 B1 106.9(4) . . ?
C14 B9 B10 114.2(5) . . ?
C14 B9 B4 124.7(4) . . ?
B10 B9 B4 61.9(3) . . ?
C14 B9 B3 130.4(4) . . ?
B10 B9 B3 108.3(4) . . ?
B4 B9 B3 57.9(3) . . ?
C14 B9 B13 126.7(4) . . ?
B10 B9 B13 57.3(3) . . ?
B4 B9 B13 98.5(4) . . ?
B3 B9 B13 97.3(4) . . ?
B9 B10 B11 127.1(4) . . ?
B9 B10 B5 113.9(4) . . ?
B11 B10 B5 60.5(3) . . ?
B9 B10 B4 59.6(3) . . ?
B11 B10 B4 111.7(4) . . ?
B5 B10 B4 59.5(3) . . ?
B9 B10 B13 70.8(3) . . ?
B11 B10 B13 62.0(3) . . ?
B5 B10 B13 104.2(4) . . ?
B4 B10 B13 105.9(4) . . ?
B12 B11 B10 118.9(4) . . ?
B12 B11 B6 60.8(3) . . ?
B10 B11 B6 110.2(4) . . ?
B12 B11 B5 111.3(4) . . ?
B10 B11 B5 59.8(3) . . ?
B6 B11 B5 59.1(3) . . ?
B12 B11 B13 63.9(3) . . ?
B10 B11 B13 61.4(3) . . ?
B6 B11 B13 104.7(4) . . ?
B5 B11 B13 103.4(4) . . ?
C41 B12 C8 120.1(4) . . ?
C41 B12 B11 122.6(4) . . ?
C8 B12 B11 107.1(4) . . ?
C41 B12 B7 122.1(4) . . ?
C8 B12 B7 59.7(3) . . ?
B11 B12 B7 108.7(4) . . ?
C41 B12 B6 128.0(4) . . ?
C8 B12 B6 104.0(4) . . ?
B11 B12 B6 60.0(3) . . ?
B7 B12 B6 58.4(3) . . ?
C41 B12 B13 124.9(4) . . ?
C8 B12 B13 54.7(3) . . ?
B11 B12 B13 60.8(3) . . ?
B7 B12 B13 101.7(4) . . ?
B6 B12 B13 102.0(4) . . ?
C8 B13 B10 123.5(4) . . ?
C8 B13 B11 103.7(4) . . ?
B10 B13 B11 56.6(3) . . ?
C8 B13 B12 56.3(3) . . ?
B10 B13 B12 106.9(3) . . ?
B11 B13 B12 55.4(3) . . ?
C8 B13 B9 97.3(4) . . ?
B10 B13 B9 51.9(3) . . ?
B11 B13 B9 104.9(3) . . ?
B12 B13 B9 132.5(4) . . ?
O1 C48 C47 120.5(8) . . ?
O1 C48 C49 118.8(7) . . ?
C47 C48 C49 120.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.052
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.184 0.837 0.836 22.5 2.2
2 0.315 0.163 0.336 22.5 2.2
3 0.685 0.663 0.164 22.5 2.2
4 0.815 0.337 0.664 22.5 2.2
_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/. 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1032170'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H55 B11 N2'
_chemical_formula_weight         598.70

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   17.5189(9)
_cell_length_b                   20.3686(12)
_cell_length_c                   21.3348(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7613.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    114
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74113
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6838
_reflns_number_gt                3728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.0579P)²+4.3482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00097(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6838
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1254
_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
N1 N 0.09673(11) 0.18363(10) 0.27315(9) 0.0360(5) Uani 1 1 d . . .
N2 N 0.03533(11) 0.18177(10) 0.18585(9) 0.0366(5) Uani 1 1 d . . .
B1 B 0.34636(17) 0.11784(17) 0.15689(15) 0.0432(8) Uani 1 1 d . . .
B3 B 0.24927(16) 0.08667(15) 0.19293(14) 0.0386(7) Uani 1 1 d . . .
H3 H 0.2264 0.0486 0.2243 0.046 Uiso 1 1 calc R . .
B4 B 0.27205(15) 0.16917(15) 0.20028(15) 0.0406(7) Uani 1 1 d . . .
H4 H 0.2800 0.1863 0.2487 0.049 Uiso 1 1 calc R . .
B5 B 0.32914(18) 0.20675(18) 0.14342(18) 0.0563(10) Uani 1 1 d . . .
H5 H 0.3660 0.2461 0.1616 0.068 Uiso 1 1 calc R . .
B6 B 0.36633(19) 0.1619(2) 0.08194(17) 0.0627(11) Uani 1 1 d . . .
H6 H 0.4239 0.1759 0.0663 0.075 Uiso 1 1 calc R . .
B7 B 0.34206(18) 0.0798(2) 0.07662(16) 0.0570(10) Uani 1 1 d . . .
H7 H 0.3845 0.0462 0.0563 0.068 Uiso 1 1 calc R . .
B9 B 0.18025(16) 0.15031(15) 0.17309(14) 0.0362(7) Uani 1 1 d . . .
B10 B 0.22880(18) 0.21363(17) 0.13709(17) 0.0521(9) Uani 1 1 d . . .
H10 H 0.1965 0.2596 0.1425 0.063 Uiso 1 1 calc R . .
B11 B 0.28408(19) 0.2105(2) 0.06866(19) 0.0681(12) Uani 1 1 d . . .
H11 H 0.2833 0.2541 0.0382 0.082 Uiso 1 1 calc R . .
B12 B 0.2928(2) 0.1357(2) 0.03164(17) 0.0683(12) Uani 1 1 d . . .
H12 H 0.2974 0.1356 -0.0198 0.082 Uiso 1 1 calc R . .
B13 B 0.20352(18) 0.15253(19) 0.07743(15) 0.0544(9) Uani 1 1 d . . .
H13 H 0.1470 0.1476 0.0556 0.065 Uiso 1 1 calc R . .
C2 C 0.28346(14) 0.05246(14) 0.13241(12) 0.0440(7) Uani 1 1 d . . .
C8 C 0.24468(16) 0.07785(16) 0.07122(13) 0.0539(8) Uani 1 1 d . . .
C11 C 0.29853(17) -0.02154(15) 0.14159(16) 0.0632(9) Uani 1 1 d . . .
H11A H 0.3480 -0.0324 0.1241 0.076 Uiso 1 1 calc R . .
H11B H 0.3000 -0.0312 0.1861 0.076 Uiso 1 1 calc R . .
C12 C 0.2393(2) -0.06320(19) 0.1114(2) 0.0988(14) Uani 1 1 d . . .
H12A H 0.1910 -0.0575 0.1329 0.119 Uiso 1 1 calc R . .
H12B H 0.2538 -0.1090 0.1145 0.119 Uiso 1 1 calc R . .
C13 C 0.2304(3) -0.0449(2) 0.0443(2) 0.0992(14) Uani 1 1 d . . .
H13A H 0.1951 -0.0754 0.0248 0.119 Uiso 1 1 calc R . .
H13B H 0.2794 -0.0499 0.0236 0.119 Uiso 1 1 calc R . .
C14 C 0.20178(18) 0.0246(2) 0.03338(16) 0.0790(11) Uani 1 1 d . . .
H14A H 0.1480 0.0265 0.0442 0.095 Uiso 1 1 calc R . .
H14B H 0.2063 0.0347 -0.0109 0.095 Uiso 1 1 calc R . .
C15 C 0.10545(13) 0.17117(12) 0.21117(11) 0.0327(6) Uani 1 1 d . . .
C16 C 0.02235(14) 0.20184(13) 0.28575(13) 0.0450(7) Uani 1 1 d . . .
H16A H 0.0025 0.2130 0.3247 0.054 Uiso 1 1 calc R . .
C17 C -0.01560(14) 0.20042(13) 0.23174(13) 0.0447(7) Uani 1 1 d . . .
H17A H -0.0670 0.2102 0.2260 0.054 Uiso 1 1 calc R . .
C18 C 0.15475(14) 0.17897(13) 0.32175(11) 0.0377(6) Uani 1 1 d . . .
C19 C 0.19216(16) 0.23612(13) 0.33926(13) 0.0489(7) Uani 1 1 d . . .
C20 C 0.24728(18) 0.23061(17) 0.38604(15) 0.0639(9) Uani 1 1 d . . .
H20A H 0.2729 0.2680 0.3997 0.077 Uiso 1 1 calc R . .
C21 C 0.2642(2) 0.17138(19) 0.41209(15) 0.0722(10) Uani 1 1 d . . .
H21A H 0.3026 0.1684 0.4421 0.087 Uiso 1 1 calc R . .
C22 C 0.22525(18) 0.11626(17) 0.39451(14) 0.0611(9) Uani 1 1 d . . .
H22A H 0.2375 0.0764 0.4132 0.073 Uiso 1 1 calc R . .
C23 C 0.16784(15) 0.11803(13) 0.34965(12) 0.0427(7) Uani 1 1 d . . .
C24 C 0.12007(17) 0.05792(14) 0.33574(15) 0.0561(8) Uani 1 1 d . . .
H24A H 0.0998 0.0622 0.2931 0.067 Uiso 1 1 calc R . .
C25 C 0.05254(19) 0.05459(18) 0.3810(2) 0.0922(13) Uani 1 1 d . . .
H25A H 0.0237 0.0946 0.3784 0.138 Uiso 1 1 calc R . .
H25B H 0.0711 0.0489 0.4230 0.138 Uiso 1 1 calc R . .
H25C H 0.0204 0.0182 0.3700 0.138 Uiso 1 1 calc R . .
C26 C 0.1638(2) -0.00667(16) 0.33981(19) 0.0841(12) Uani 1 1 d . . .
H26A H 0.2061 -0.0057 0.3112 0.126 Uiso 1 1 calc R . .
H26B H 0.1305 -0.0423 0.3290 0.126 Uiso 1 1 calc R . .
H26C H 0.1824 -0.0127 0.3817 0.126 Uiso 1 1 calc R . .
C27 C 0.1743(2) 0.30239(15) 0.31075(18) 0.0758(11) Uani 1 1 d . . .
H27A H 0.1422 0.2949 0.2739 0.091 Uiso 1 1 calc R . .
C28 C 0.1284(3) 0.3435(2) 0.3572(3) 0.146(2) Uani 1 1 d . . .
H28A H 0.0834 0.3199 0.3694 0.219 Uiso 1 1 calc R . .
H28B H 0.1140 0.3842 0.3379 0.219 Uiso 1 1 calc R . .
H28C H 0.1590 0.3523 0.3936 0.219 Uiso 1 1 calc R . .
C29 C 0.2459(3) 0.33810(19) 0.2890(2) 0.1122(16) Uani 1 1 d . . .
H29A H 0.2728 0.3113 0.2593 0.168 Uiso 1 1 calc R . .
H29B H 0.2782 0.3467 0.3244 0.168 Uiso 1 1 calc R . .
H29C H 0.2319 0.3789 0.2696 0.168 Uiso 1 1 calc R . .
C30 C 0.01211(13) 0.16701(13) 0.12198(12) 0.0391(6) Uani 1 1 d . . .
C31 C -0.01164(15) 0.10287(14) 0.10978(14) 0.0467(7) Uani 1 1 d . . .
C32 C -0.03418(17) 0.08977(17) 0.04842(16) 0.0633(9) Uani 1 1 d . . .
H32A H -0.0490 0.0474 0.0376 0.076 Uiso 1 1 calc R . .
C33 C -0.03502(18) 0.13817(19) 0.00357(16) 0.0694(10) Uani 1 1 d . . .
H33A H -0.0501 0.1281 -0.0371 0.083 Uiso 1 1 calc R . .
C34 C -0.01388(17) 0.20094(18) 0.01810(14) 0.0621(9) Uani 1 1 d . . .
H34A H -0.0161 0.2332 -0.0127 0.075 Uiso 1 1 calc R . .
C35 C 0.01091(14) 0.21760(14) 0.07801(13) 0.0464(7) Uani 1 1 d . . .
C36 C 0.03352(17) 0.28741(15) 0.09348(16) 0.0602(8) Uani 1 1 d . . .
H36A H 0.0641 0.2863 0.1319 0.072 Uiso 1 1 calc R . .
C37 C -0.0378(2) 0.32863(18) 0.1068(2) 0.0945(13) Uani 1 1 d . . .
H37A H -0.0670 0.3083 0.1396 0.142 Uiso 1 1 calc R . .
H37B H -0.0683 0.3315 0.0695 0.142 Uiso 1 1 calc R . .
H37C H -0.0228 0.3719 0.1197 0.142 Uiso 1 1 calc R . .
C38 C 0.0817(2) 0.31944(18) 0.04272(19) 0.0894(12) Uani 1 1 d . . .
H38A H 0.1267 0.2935 0.0355 0.134 Uiso 1 1 calc R . .
H38B H 0.0964 0.3627 0.0559 0.134 Uiso 1 1 calc R . .
H38C H 0.0527 0.3223 0.0047 0.134 Uiso 1 1 calc R . .
C39 C -0.01881(17) 0.05107(14) 0.16039(16) 0.0590(8) Uani 1 1 d . . .
H39A H 0.0054 0.0686 0.1983 0.071 Uiso 1 1 calc R . .
C40 C -0.10195(19) 0.03777(17) 0.17592(18) 0.0797(11) Uani 1 1 d . . .
H40A H -0.1266 0.0782 0.1872 0.120 Uiso 1 1 calc R . .
H40B H -0.1049 0.0075 0.2103 0.120 Uiso 1 1 calc R . .
H40C H -0.1269 0.0192 0.1400 0.120 Uiso 1 1 calc R . .
C41 C 0.0209(2) -0.01247(19) 0.1444(2) 0.1201(19) Uani 1 1 d . . .
H41A H 0.0736 -0.0039 0.1354 0.180 Uiso 1 1 calc R . .
H41B H -0.0030 -0.0319 0.1084 0.180 Uiso 1 1 calc R . .
H41C H 0.0173 -0.0421 0.1793 0.180 Uiso 1 1 calc R . .
H1 H 0.3934(13) 0.1002(11) 0.1851(11) 0.042(7) Uiso 1 1 d . . .
H9 H 0.1755(13) 0.0930(12) 0.1659(11) 0.047(7) Uiso 1 1 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
N1 C15 1.355(3) . ?
N1 C16 1.381(3) . ?
N1 C18 1.455(3) . ?
N2 C15 1.359(3) . ?
N2 C17 1.378(3) . ?
N2 C30 1.454(3) . ?
B1 C2 1.806(4) . ?
B1 B5 1.858(5) . ?
B1 B6 1.867(5) . ?
B1 B7 1.881(5) . ?
B1 B4 1.909(4) . ?
B1 B3 1.972(4) . ?
B3 C2 1.585(4) . ?
B3 B4 1.734(4) . ?
B3 B9 1.823(4) . ?
B4 B5 1.749(4) . ?
B4 B9 1.752(4) . ?
B4 B10 1.792(4) . ?
B5 B6 1.726(5) . ?
B5 B10 1.769(4) . ?
B5 B11 1.781(5) . ?
B6 B7 1.729(6) . ?
B6 B12 1.759(5) . ?
B6 B11 1.771(5) . ?
B7 C2 1.668(4) . ?
B7 C8 1.710(4) . ?
B7 B12 1.720(5) . ?
B9 C15 1.599(4) . ?
B9 B10 1.725(4) . ?
B9 B13 2.082(4) . ?
B10 B11 1.753(5) . ?
B10 B13 1.834(5) . ?
B11 B12 1.723(6) . ?
B11 B13 1.850(5) . ?
B12 C8 1.677(5) . ?
B12 B13 1.876(5) . ?
B13 C8 1.689(5) . ?
C2 C11 1.543(4) . ?
C2 C8 1.560(4) . ?
C8 C14 1.547(4) . ?
C11 C12 1.488(5) . ?
C12 C13 1.488(6) . ?
C13 C14 1.520(5) . ?
C16 C17 1.331(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.396(3) . ?
C19 C20 1.393(4) . ?
C19 C27 1.513(4) . ?
C20 C21 1.361(4) . ?
C21 C22 1.366(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.512(4) . ?
C24 C26 1.525(4) . ?
C24 C25 1.529(4) . ?
C27 C29 1.522(5) . ?
C27 C28 1.528(6) . ?
C30 C35 1.394(4) . ?
C30 C31 1.396(4) . ?
C31 C32 1.393(4) . ?
C31 C39 1.515(4) . ?
C32 C33 1.374(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.392(4) . ?
C35 C36 1.513(4) . ?
C36 C38 1.521(4) . ?
C36 C37 1.532(4) . ?
C39 C41 1.508(5) . ?
C39 C40 1.518(4) . ?

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
C15 N1 C16 110.3(2) . . ?
C15 N1 C18 127.18(19) . . ?
C16 N1 C18 122.5(2) . . ?
C15 N2 C17 110.3(2) . . ?
C15 N2 C30 126.4(2) . . ?
C17 N2 C30 122.8(2) . . ?
C2 B1 B5 125.1(2) . . ?
C2 B1 B6 102.8(2) . . ?
B5 B1 B6 55.20(19) . . ?
C2 B1 B7 53.74(16) . . ?
B5 B1 B7 104.7(2) . . ?
B6 B1 B7 54.95(19) . . ?
C2 B1 B4 97.36(18) . . ?
B5 B1 B4 55.29(17) . . ?
B6 B1 B4 106.2(2) . . ?
B7 B1 B4 129.8(2) . . ?
C2 B1 B3 49.38(14) . . ?
B5 B1 B3 103.5(2) . . ?
B6 B1 B3 130.6(2) . . ?
B7 B1 B3 100.8(2) . . ?
B4 B1 B3 53.06(15) . . ?
C2 B3 B4 114.4(2) . . ?
C2 B3 B9 112.0(2) . . ?
B4 B3 B9 58.97(16) . . ?
C2 B3 B1 59.86(17) . . ?
B4 B3 B1 61.62(17) . . ?
B9 B3 B1 104.6(2) . . ?
B3 B4 B5 119.5(2) . . ?
B3 B4 B9 63.03(17) . . ?
B5 B4 B9 113.0(2) . . ?
B3 B4 B10 108.9(2) . . ?
B5 B4 B10 59.92(18) . . ?
B9 B4 B10 58.25(17) . . ?
B3 B4 B1 65.32(17) . . ?
B5 B4 B1 60.88(18) . . ?
B9 B4 B1 110.2(2) . . ?
B10 B4 B1 101.6(2) . . ?
B6 B5 B4 120.8(3) . . ?
B6 B5 B10 111.0(3) . . ?
B4 B5 B10 61.26(18) . . ?
B6 B5 B11 60.6(2) . . ?
B4 B5 B11 112.7(2) . . ?
B10 B5 B11 59.19(19) . . ?
B6 B5 B1 62.7(2) . . ?
B4 B5 B1 63.83(18) . . ?
B10 B5 B1 104.5(2) . . ?
B11 B5 B1 104.6(3) . . ?
B5 B6 B7 118.0(2) . . ?
B5 B6 B12 110.4(2) . . ?
B7 B6 B12 59.1(2) . . ?
B5 B6 B11 61.2(2) . . ?
B7 B6 B11 109.3(3) . . ?
B12 B6 B11 58.4(2) . . ?
B5 B6 B1 62.15(19) . . ?
B7 B6 B1 62.94(19) . . ?
B12 B6 B1 103.8(2) . . ?
B11 B6 B1 104.7(2) . . ?
C2 B7 C8 54.98(16) . . ?
C2 B7 B12 108.1(2) . . ?
C8 B7 B12 58.53(19) . . ?
C2 B7 B6 115.3(3) . . ?
C8 B7 B6 105.8(3) . . ?
B12 B7 B6 61.3(2) . . ?
C2 B7 B1 60.82(17) . . ?
C8 B7 B1 96.4(2) . . ?
B12 B7 B1 104.8(3) . . ?
B6 B7 B1 62.1(2) . . ?
C15 B9 B10 115.6(2) . . ?
C15 B9 B4 121.7(2) . . ?
B10 B9 B4 62.03(17) . . ?
C15 B9 B3 127.9(2) . . ?
B10 B9 B3 107.9(2) . . ?
B4 B9 B3 58.01(16) . . ?
C15 B9 B13 130.7(2) . . ?
B10 B9 B13 56.68(18) . . ?
B4 B9 B13 98.05(19) . . ?
B3 B9 B13 96.50(19) . . ?
B9 B10 B11 128.0(3) . . ?
B9 B10 B5 113.4(2) . . ?
B11 B10 B5 60.8(2) . . ?
B9 B10 B4 59.72(17) . . ?
B11 B10 B4 112.0(2) . . ?
B5 B10 B4 58.82(17) . . ?
B9 B10 B13 71.50(19) . . ?
B11 B10 B13 62.0(2) . . ?
B5 B10 B13 103.8(2) . . ?
B4 B10 B13 106.3(2) . . ?
B12 B11 B10 117.6(3) . . ?
B12 B11 B6 60.4(2) . . ?
B10 B11 B6 109.7(2) . . ?
B12 B11 B5 109.4(3) . . ?
B10 B11 B5 60.0(2) . . ?
B6 B11 B5 58.1(2) . . ?
B12 B11 B13 63.2(2) . . ?
B10 B11 B13 61.14(19) . . ?
B6 B11 B13 104.3(3) . . ?
B5 B11 B13 102.7(2) . . ?
C8 B12 B7 60.4(2) . . ?
C8 B12 B11 110.2(3) . . ?
B7 B12 B11 112.0(3) . . ?
C8 B12 B6 105.9(2) . . ?
B7 B12 B6 59.6(2) . . ?
B11 B12 B6 61.1(2) . . ?
C8 B12 B13 56.41(18) . . ?
B7 B12 B13 104.4(2) . . ?
B11 B12 B13 61.7(2) . . ?
B6 B12 B13 103.7(3) . . ?
C8 B13 B10 124.2(2) . . ?
C8 B13 B11 104.0(2) . . ?
B10 B13 B11 56.8(2) . . ?
C8 B13 B12 55.83(19) . . ?
B10 B13 B12 106.5(2) . . ?
B11 B13 B12 55.1(2) . . ?
C8 B13 B9 98.1(2) . . ?
B10 B13 B9 51.81(16) . . ?
B11 B13 B9 105.2(2) . . ?
B12 B13 B9 132.1(2) . . ?
C11 C2 C8 120.3(2) . . ?
C11 C2 B3 113.0(2) . . ?
C8 C2 B3 111.8(2) . . ?
C11 C2 B7 108.2(2) . . ?
C8 C2 B7 63.90(18) . . ?
B3 C2 B7 131.8(3) . . ?
C11 C2 B1 125.4(2) . . ?
C8 C2 B1 105.3(2) . . ?
B3 C2 B1 70.77(18) . . ?
B7 C2 B1 65.43(19) . . ?
C14 C8 C2 114.6(3) . . ?
C14 C8 B12 118.3(3) . . ?
C2 C8 B12 115.8(2) . . ?
C14 C8 B13 117.7(3) . . ?
C2 C8 B13 114.8(2) . . ?
B12 C8 B13 67.8(2) . . ?
C14 C8 B7 122.4(3) . . ?
C2 C8 B7 61.12(18) . . ?
B12 C8 B7 61.0(2) . . ?
B13 C8 B7 113.5(3) . . ?
C12 C11 C2 112.5(3) . . ?
C11 C12 C13 110.3(4) . . ?
C12 C13 C14 114.5(3) . . ?
C13 C14 C8 114.4(3) . . ?
N1 C15 N2 104.8(2) . . ?
N1 C15 B9 129.6(2) . . ?
N2 C15 B9 125.5(2) . . ?
C17 C16 N1 107.3(2) . . ?
C16 C17 N2 107.3(2) . . ?
C19 C18 C23 123.6(2) . . ?
C19 C18 N1 117.9(2) . . ?
C23 C18 N1 118.5(2) . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 C27 122.9(2) . . ?
C20 C19 C27 120.2(3) . . ?
C21 C20 C19 121.0(3) . . ?
C20 C21 C22 120.5(3) . . ?
C21 C22 C23 122.0(3) . . ?
C22 C23 C18 115.8(3) . . ?
C22 C23 C24 121.0(3) . . ?
C18 C23 C24 123.1(2) . . ?
C23 C24 C26 114.1(3) . . ?
C23 C24 C25 109.9(3) . . ?
C26 C24 C25 108.3(3) . . ?
C19 C27 C29 112.2(3) . . ?
C19 C27 C28 109.7(3) . . ?
C29 C27 C28 111.7(3) . . ?
C35 C30 C31 124.2(2) . . ?
C35 C30 N2 118.8(2) . . ?
C31 C30 N2 116.9(2) . . ?
C32 C31 C30 116.0(3) . . ?
C32 C31 C39 120.9(3) . . ?
C30 C31 C39 122.9(3) . . ?
C33 C32 C31 121.3(3) . . ?
C34 C33 C32 120.7(3) . . ?
C33 C34 C35 121.4(3) . . ?
C34 C35 C30 116.3(3) . . ?
C34 C35 C36 120.8(3) . . ?
C30 C35 C36 123.0(3) . . ?
C35 C36 C38 113.2(3) . . ?
C35 C36 C37 110.0(3) . . ?
C38 C36 C37 110.5(3) . . ?
C41 C39 C31 113.5(3) . . ?
C41 C39 C40 109.8(3) . . ?
C31 C39 C40 111.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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/. 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1032171'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H43 B11 N2'
_chemical_formula_weight         514.54

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   P2(1)/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                   10.2998(6)
_cell_length_b                   16.7445(10)
_cell_length_c                   19.7479(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9790(10)
_cell_angle_gamma                90.00
_cell_volume                     3331.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    153
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38907
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6044
_reflns_number_gt                4155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1252P)²+0.5682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003

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 0.67652(16) 0.61897(11) 0.07020(9) 0.0529(5) Uani 1 1 d . . .
N2 N 0.70961(18) 0.74562(11) 0.07434(10) 0.0571(5) Uani 1 1 d . . .
C2 C 1.1705(2) 0.70642(15) 0.19152(15) 0.0684(7) Uani 1 1 d . . .
C8 C 1.1044(2) 0.75663(14) 0.24143(16) 0.0735(8) Uani 1 1 d . . .
C11 C 1.2777(3) 0.7439(2) 0.1573(2) 0.1239(16) Uani 1 1 d . . .
H11A H 1.3643 0.7380 0.1876 0.149 Uiso 1 1 calc R . .
H11B H 1.2793 0.7168 0.1141 0.149 Uiso 1 1 calc R . .
C12 C 1.2469(4) 0.8305(4) 0.1441(5) 0.197(4) Uani 1 1 d . . .
H12A H 1.3149 0.8543 0.1231 0.236 Uiso 1 1 calc R . .
H12B H 1.1628 0.8355 0.1114 0.236 Uiso 1 1 calc R . .
C13 C 1.2395(6) 0.8746(3) 0.2073(5) 0.209(4) Uani 1 1 d . . .
H13A H 1.2324 0.9313 0.1974 0.250 Uiso 1 1 calc R . .
H13B H 1.3199 0.8656 0.2420 0.250 Uiso 1 1 calc R . .
C14 C 1.1203(3) 0.84726(18) 0.2351(3) 0.1334(18) Uani 1 1 d . . .
H14A H 1.0409 0.8680 0.2050 0.160 Uiso 1 1 calc R . .
H14B H 1.1258 0.8709 0.2804 0.160 Uiso 1 1 calc R . .
C15 C 0.76366(19) 0.67542(11) 0.10012(10) 0.0448(5) Uani 1 1 d . . .
C16 C 0.5694(3) 0.65437(17) 0.02639(15) 0.0766(8) Uani 1 1 d . . .
H16A H 0.4962 0.6282 0.0003 0.092 Uiso 1 1 calc R . .
C17 C 0.5907(3) 0.73212(17) 0.02852(16) 0.0826(8) Uani 1 1 d . . .
H17A H 0.5357 0.7708 0.0037 0.099 Uiso 1 1 calc R . .
C18 C 0.6938(2) 0.53356(13) 0.07535(11) 0.0502(5) Uani 1 1 d . . .
C19 C 0.6357(2) 0.49119(13) 0.12194(12) 0.0547(6) Uani 1 1 d . . .
C20 C 0.6624(2) 0.41061(15) 0.12826(13) 0.0639(6) Uani 1 1 d . . .
H20A H 0.6269 0.3812 0.1601 0.077 Uiso 1 1 calc R . .
C21 C 0.7401(2) 0.37161(14) 0.08912(13) 0.0634(6) Uani 1 1 d . . .
C22 C 0.7877(2) 0.41545(14) 0.04023(13) 0.0632(6) Uani 1 1 d . . .
H22A H 0.8360 0.3894 0.0119 0.076 Uiso 1 1 calc R . .
C23 C 0.7663(2) 0.49672(14) 0.03181(12) 0.0565(6) Uani 1 1 d . . .
C24 C 0.5446(3) 0.53053(17) 0.16245(16) 0.0779(8) Uani 1 1 d . . .
H24A H 0.5144 0.4916 0.1914 0.117 Uiso 1 1 calc R . .
H24B H 0.4697 0.5529 0.1310 0.117 Uiso 1 1 calc R . .
H24C H 0.5916 0.5722 0.1908 0.117 Uiso 1 1 calc R . .
C25 C 0.7706(4) 0.28350(17) 0.09877(19) 0.0986(10) Uani 1 1 d . . .
H25A H 0.8253 0.2670 0.0674 0.148 Uiso 1 1 calc R . .
H25B H 0.6893 0.2537 0.0895 0.148 Uiso 1 1 calc R . .
H25C H 0.8168 0.2739 0.1455 0.148 Uiso 1 1 calc R . .
C26 C 0.8204(3) 0.54315(17) -0.02119(14) 0.0805(8) Uani 1 1 d . . .
H26A H 0.8669 0.5077 -0.0461 0.121 Uiso 1 1 calc R . .
H26B H 0.8803 0.5834 0.0015 0.121 Uiso 1 1 calc R . .
H26C H 0.7486 0.5681 -0.0529 0.121 Uiso 1 1 calc R . .
C27 C 0.7656(2) 0.82420(13) 0.09119(13) 0.0579(6) Uani 1 1 d . . .
C28 C 0.8540(3) 0.85424(15) 0.05317(14) 0.0704(7) Uani 1 1 d . . .
C29 C 0.9005(3) 0.93135(17) 0.06933(17) 0.0849(9) Uani 1 1 d . . .
H29A H 0.9616 0.9526 0.0456 0.102 Uiso 1 1 calc R . .
C30 C 0.8601(3) 0.97784(15) 0.11902(17) 0.0796(8) Uani 1 1 d . . .
C31 C 0.7714(2) 0.94544(14) 0.15499(15) 0.0670(7) Uani 1 1 d . . .
H31A H 0.7433 0.9760 0.1886 0.080 Uiso 1 1 calc R . .
C32 C 0.7227(2) 0.86796(13) 0.14214(13) 0.0573(6) Uani 1 1 d . . .
C33 C 0.8947(4) 0.80599(19) -0.00407(16) 0.0960(10) Uani 1 1 d . . .
H33A H 0.8523 0.7547 -0.0073 0.144 Uiso 1 1 calc R . .
H33B H 0.9893 0.7991 0.0061 0.144 Uiso 1 1 calc R . .
H33C H 0.8683 0.8337 -0.0473 0.144 Uiso 1 1 calc R . .
C34 C 0.9098(4) 1.06306(18) 0.1339(2) 0.1201(14) Uani 1 1 d . . .
H34A H 0.9699 1.0764 0.1044 0.180 Uiso 1 1 calc R . .
H34B H 0.9549 1.0673 0.1815 0.180 Uiso 1 1 calc R . .
H34C H 0.8358 1.0992 0.1253 0.180 Uiso 1 1 calc R . .
C35 C 0.6258(2) 0.83465(16) 0.18179(16) 0.0748(8) Uani 1 1 d . . .
H35A H 0.6028 0.7811 0.1667 0.112 Uiso 1 1 calc R . .
H35B H 0.5473 0.8671 0.1738 0.112 Uiso 1 1 calc R . .
H35C H 0.6652 0.8344 0.2303 0.112 Uiso 1 1 calc R . .
B1 B 1.1670(3) 0.60427(17) 0.22187(17) 0.0636(7) Uani 1 1 d . . .
B3 B 1.0648(3) 0.65665(18) 0.13867(15) 0.0611(7) Uani 1 1 d . . .
H3 H 1.0730 0.6730 0.0858 0.073 Uiso 1 1 calc R . .
B4 B 0.9886(2) 0.58018(15) 0.17481(14) 0.0542(6) Uani 1 1 d . . .
H4 H 0.9619 0.5273 0.1419 0.065 Uiso 1 1 calc R . .
B5 B 1.0368(3) 0.56379(18) 0.26474(16) 0.0667(8) Uani 1 1 d . . .
H5 H 1.0322 0.5009 0.2803 0.080 Uiso 1 1 calc R . .
B6 B 1.1606(3) 0.6192(2) 0.31496(17) 0.0806(9) Uani 1 1 d . . .
H6 H 1.2246 0.5875 0.3581 0.097 Uiso 1 1 calc R . .
B7 B 1.2325(3) 0.69373(19) 0.2757(2) 0.0784(10) Uani 1 1 d . . .
H7 H 1.3380 0.7066 0.2965 0.094 Uiso 1 1 calc R . .
B9 B 0.8997(2) 0.66862(13) 0.15544(12) 0.0417(5) Uani 1 1 d . . .
B10 B 0.8965(3) 0.62301(17) 0.23311(14) 0.0596(7) Uani 1 1 d . . .
H10 H 0.7943 0.6059 0.2352 0.071 Uiso 1 1 calc R . .
B11 B 0.9933(3) 0.6440(2) 0.31341(17) 0.0870(11) Uani 1 1 d . . .
H11 H 0.9463 0.6375 0.3583 0.104 Uiso 1 1 calc R . .
B12 B 1.1104(4) 0.7191(2) 0.3181(2) 0.0960(12) Uani 1 1 d . . .
H12 H 1.1326 0.7561 0.3651 0.115 Uiso 1 1 calc R . .
B13 B 0.9559(3) 0.72459(18) 0.24895(15) 0.0617(7) Uani 1 1 d . . .
H13 H 0.8922 0.7779 0.2427 0.074 Uiso 1 1 calc R . .
H1 H 1.242(2) 0.5651(14) 0.2098(13) 0.071(7) Uiso 1 1 d . . .
H9 H 0.969(3) 0.7129(17) 0.1401(14) 0.089(8) Uiso 1 1 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
N1 C15 1.352(3) . ?
N1 C16 1.386(3) . ?
N1 C18 1.442(3) . ?
N2 C15 1.354(3) . ?
N2 C17 1.382(3) . ?
N2 C27 1.447(3) . ?
C2 C11 1.542(4) . ?
C2 C8 1.555(4) . ?
C2 B3 1.580(4) . ?
C2 B7 1.666(5) . ?
C2 B1 1.815(4) . ?
C8 C14 1.534(4) . ?
C8 B12 1.628(5) . ?
C8 B13 1.657(4) . ?
C8 B7 1.714(4) . ?
C11 C12 1.497(6) . ?
C12 C13 1.466(10) . ?
C13 C14 1.515(8) . ?
C15 B9 1.592(3) . ?
C16 C17 1.319(4) . ?
C18 C19 1.392(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.378(3) . ?
C19 C24 1.505(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.381(3) . ?
C21 C25 1.512(4) . ?
C22 C23 1.383(3) . ?
C23 C26 1.501(3) . ?
C27 C32 1.389(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.518(4) . ?
C29 C30 1.382(4) . ?
C30 C31 1.380(4) . ?
C30 C34 1.524(4) . ?
C31 C32 1.395(3) . ?
C32 C35 1.498(3) . ?
B1 B5 1.856(4) . ?
B1 B6 1.870(5) . ?
B1 B7 1.879(4) . ?
B1 B4 1.922(4) . ?
B1 B3 1.964(4) . ?
B3 B4 1.732(4) . ?
B3 B9 1.810(3) . ?
B4 B9 1.741(3) . ?
B4 B5 1.763(4) . ?
B4 B10 1.786(4) . ?
B5 B6 1.716(5) . ?
B5 B10 1.757(4) . ?
B5 B11 1.763(5) . ?
B6 B7 1.717(5) . ?
B6 B12 1.756(5) . ?
B6 B11 1.766(4) . ?
B7 B12 1.703(5) . ?
B9 B10 1.720(3) . ?
B9 B13 2.044(4) . ?
B10 B11 1.725(5) . ?
B10 B13 1.813(4) . ?
B11 B12 1.731(6) . ?
B11 B13 1.840(5) . ?
B12 B13 1.871(4) . ?

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
C15 N1 C16 110.11(19) . . ?
C15 N1 C18 126.96(17) . . ?
C16 N1 C18 122.62(18) . . ?
C15 N2 C17 110.1(2) . . ?
C15 N2 C27 126.15(18) . . ?
C17 N2 C27 123.76(19) . . ?
C11 C2 C8 120.3(3) . . ?
C11 C2 B3 112.5(3) . . ?
C8 C2 B3 111.84(18) . . ?
C11 C2 B7 109.1(2) . . ?
C8 C2 B7 64.18(19) . . ?
B3 C2 B7 131.4(2) . . ?
C11 C2 B1 126.3(2) . . ?
C8 C2 B1 105.0(2) . . ?
B3 C2 B1 70.31(17) . . ?
B7 C2 B1 65.17(17) . . ?
C14 C8 C2 114.5(3) . . ?
C14 C8 B12 118.3(3) . . ?
C2 C8 B12 116.3(2) . . ?
C14 C8 B13 116.3(2) . . ?
C2 C8 B13 114.53(19) . . ?
B12 C8 B13 69.5(2) . . ?
C14 C8 B7 123.6(2) . . ?
C2 C8 B7 61.05(18) . . ?
B12 C8 B7 61.2(2) . . ?
B13 C8 B7 114.5(2) . . ?
C12 C11 C2 109.0(3) . . ?
C13 C12 C11 112.6(6) . . ?
C12 C13 C14 110.2(4) . . ?
C13 C14 C8 115.9(3) . . ?
N1 C15 N2 105.00(17) . . ?
N1 C15 B9 131.28(18) . . ?
N2 C15 B9 123.69(18) . . ?
C17 C16 N1 107.3(2) . . ?
C16 C17 N2 107.5(2) . . ?
C19 C18 C23 122.8(2) . . ?
C19 C18 N1 119.23(19) . . ?
C23 C18 N1 118.00(19) . . ?
C20 C19 C18 117.0(2) . . ?
C20 C19 C24 121.0(2) . . ?
C18 C19 C24 122.0(2) . . ?
C19 C20 C21 122.6(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C25 120.8(2) . . ?
C20 C21 C25 121.2(2) . . ?
C21 C22 C23 122.4(2) . . ?
C22 C23 C18 117.0(2) . . ?
C22 C23 C26 121.4(2) . . ?
C18 C23 C26 121.6(2) . . ?
C32 C27 C28 122.9(2) . . ?
C32 C27 N2 118.4(2) . . ?
C28 C27 N2 118.6(2) . . ?
C27 C28 C29 116.4(2) . . ?
C27 C28 C33 121.6(2) . . ?
C29 C28 C33 122.0(2) . . ?
C30 C29 C28 123.1(2) . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 C34 120.0(3) . . ?
C29 C30 C34 121.7(3) . . ?
C30 C31 C32 121.5(2) . . ?
C27 C32 C31 117.8(2) . . ?
C27 C32 C35 121.9(2) . . ?
C31 C32 C35 120.3(2) . . ?
C2 B1 B5 124.07(19) . . ?
C2 B1 B6 101.9(2) . . ?
B5 B1 B6 54.83(17) . . ?
C2 B1 B7 53.58(16) . . ?
B5 B1 B7 104.0(2) . . ?
B6 B1 B7 54.51(19) . . ?
C2 B1 B4 96.91(17) . . ?
B5 B1 B4 55.60(15) . . ?
B6 B1 B4 106.12(19) . . ?
B7 B1 B4 129.48(18) . . ?
C2 B1 B3 49.22(14) . . ?
B5 B1 B3 103.42(17) . . ?
B6 B1 B3 129.83(19) . . ?
B7 B1 B3 100.63(19) . . ?
B4 B1 B3 52.90(14) . . ?
C2 B3 B4 115.3(2) . . ?
C2 B3 B9 111.41(19) . . ?
B4 B3 B9 58.84(13) . . ?
C2 B3 B1 60.46(16) . . ?
B4 B3 B1 62.30(15) . . ?
B9 B3 B1 104.89(18) . . ?
B3 B4 B9 62.82(14) . . ?
B3 B4 B5 118.2(2) . . ?
B9 B4 B5 112.27(19) . . ?
B3 B4 B10 108.40(18) . . ?
B9 B4 B10 58.34(13) . . ?
B5 B4 B10 59.32(15) . . ?
B3 B4 B1 64.80(16) . . ?
B9 B4 B1 109.51(17) . . ?
B5 B4 B1 60.30(16) . . ?
B10 B4 B1 100.74(18) . . ?
B6 B5 B10 111.0(2) . . ?
B6 B5 B11 61.0(2) . . ?
B10 B5 B11 58.69(17) . . ?
B6 B5 B4 121.2(2) . . ?
B10 B5 B4 60.99(15) . . ?
B11 B5 B4 112.3(2) . . ?
B6 B5 B1 62.99(18) . . ?
B10 B5 B1 104.50(18) . . ?
B11 B5 B1 105.1(2) . . ?
B4 B5 B1 64.09(16) . . ?
B5 B6 B7 118.1(2) . . ?
B5 B6 B12 110.3(2) . . ?
B7 B6 B12 58.7(2) . . ?
B5 B6 B11 60.8(2) . . ?
B7 B6 B11 109.4(2) . . ?
B12 B6 B11 58.9(2) . . ?
B5 B6 B1 62.18(17) . . ?
B7 B6 B1 63.02(19) . . ?
B12 B6 B1 103.4(2) . . ?
B11 B6 B1 104.4(2) . . ?
C2 B7 B12 106.8(2) . . ?
C2 B7 C8 54.77(16) . . ?
B12 B7 C8 56.90(19) . . ?
C2 B7 B6 115.5(2) . . ?
B12 B7 B6 61.8(2) . . ?
C8 B7 B6 104.8(2) . . ?
C2 B7 B1 61.24(17) . . ?
B12 B7 B1 105.2(2) . . ?
C8 B7 B1 96.30(18) . . ?
B6 B7 B1 62.47(18) . . ?
C15 B9 B10 117.82(17) . . ?
C15 B9 B4 124.00(18) . . ?
B10 B9 B4 62.15(15) . . ?
C15 B9 B3 127.51(18) . . ?
B10 B9 B3 107.87(17) . . ?
B4 B9 B3 58.34(14) . . ?
C15 B9 B13 129.10(16) . . ?
B10 B9 B13 56.79(15) . . ?
B4 B9 B13 98.87(16) . . ?
B3 B9 B13 96.65(16) . . ?
B9 B10 B11 127.9(2) . . ?
B9 B10 B5 113.65(18) . . ?
B11 B10 B5 60.83(18) . . ?
B9 B10 B4 59.51(14) . . ?
B11 B10 B4 113.06(19) . . ?
B5 B10 B4 59.68(16) . . ?
B9 B10 B13 70.67(15) . . ?
B11 B10 B13 62.62(19) . . ?
B5 B10 B13 104.20(19) . . ?
B4 B10 B13 106.43(18) . . ?
B10 B11 B12 117.4(3) . . ?
B10 B11 B5 60.48(18) . . ?
B12 B11 B5 109.2(2) . . ?
B10 B11 B6 110.1(2) . . ?
B12 B11 B6 60.3(2) . . ?
B5 B11 B6 58.17(18) . . ?
B10 B11 B13 61.02(16) . . ?
B12 B11 B13 63.1(2) . . ?
B5 B11 B13 102.8(2) . . ?
B6 B11 B13 104.4(2) . . ?
C8 B12 B7 61.9(2) . . ?
C8 B12 B11 109.8(2) . . ?
B7 B12 B11 111.7(3) . . ?
C8 B12 B6 106.9(2) . . ?
B7 B12 B6 59.50(19) . . ?
B11 B12 B6 60.9(2) . . ?
C8 B12 B13 55.99(17) . . ?
B7 B12 B13 104.9(2) . . ?
B11 B12 B13 61.27(19) . . ?
B6 B12 B13 103.5(2) . . ?
C8 B13 B10 124.96(18) . . ?
C8 B13 B11 103.6(2) . . ?
B10 B13 B11 56.36(18) . . ?
C8 B13 B12 54.6(2) . . ?
B10 B13 B12 106.6(2) . . ?
B11 B13 B12 55.6(2) . . ?
C8 B13 B9 99.25(18) . . ?
B10 B13 B9 52.54(13) . . ?
B11 B13 B9 105.55(19) . . ?
B12 B13 B9 132.41(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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/. 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1032172'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H59 B11 N2'
_chemical_formula_weight         674.79

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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                   10.4375(6)
_cell_length_b                   19.3175(9)
_cell_length_c                   22.8874(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4614.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    75
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34990
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.25
_reflns_number_total             8343
_reflns_number_gt                4011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.0561P)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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8343
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.005
_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 0.5583(2) 0.42504(13) 0.27803(11) 0.0444(7) Uani 1 1 d . . .
N2 N 0.5130(2) 0.45094(13) 0.18890(11) 0.0505(7) Uani 1 1 d . . .
C2 C 0.8926(3) 0.60891(15) 0.27353(13) 0.0476(8) Uani 1 1 d . . .
C8 C 0.8052(3) 0.62335(14) 0.32782(13) 0.0409(8) Uani 1 1 d . . .
C11 C 1.0374(3) 0.5915(2) 0.28239(19) 0.0730(11) Uani 1 1 d . . .
H11A H 1.0629 0.5572 0.2537 0.088 Uiso 1 1 calc R . .
H11B H 1.0876 0.6329 0.2755 0.088 Uiso 1 1 calc R . .
C12 C 1.0670(4) 0.5646(3) 0.3420(3) 0.1243(19) Uani 1 1 d . . .
H12A H 1.1589 0.5672 0.3481 0.149 Uiso 1 1 calc R . .
H12B H 1.0430 0.5161 0.3436 0.149 Uiso 1 1 calc R . .
C13 C 1.0011(4) 0.6022(2) 0.3918(2) 0.0998(15) Uani 1 1 d . . .
H13A H 1.0274 0.5821 0.4288 0.120 Uiso 1 1 calc R . .
H13B H 1.0261 0.6505 0.3917 0.120 Uiso 1 1 calc R . .
C14 C 0.8586(4) 0.59650(17) 0.38551(15) 0.0641(10) Uani 1 1 d . . .
H14A H 0.8186 0.6219 0.4172 0.077 Uiso 1 1 calc R . .
H14B H 0.8345 0.5483 0.3897 0.077 Uiso 1 1 calc R . .
C15 C 0.7230(3) 0.74403(16) 0.38829(14) 0.0506(8) Uani 1 1 d . . .
C16 C 0.6169(4) 0.7431(2) 0.42404(16) 0.0787(12) Uani 1 1 d . . .
H16A H 0.5465 0.7166 0.4131 0.094 Uiso 1 1 calc R . .
C17 C 0.6113(5) 0.7806(2) 0.4762(2) 0.1042(16) Uani 1 1 d . . .
H17A H 0.5382 0.7788 0.4993 0.125 Uiso 1 1 calc R . .
C18 C 0.7134(5) 0.8196(2) 0.49286(19) 0.0940(14) Uani 1 1 d . . .
H18A H 0.7104 0.8444 0.5277 0.113 Uiso 1 1 calc R . .
C19 C 0.8188(4) 0.8224(2) 0.45898(18) 0.0898(14) Uani 1 1 d . . .
H19A H 0.8883 0.8494 0.4702 0.108 Uiso 1 1 calc R . .
C20 C 0.8237(4) 0.78479(19) 0.40716(16) 0.0734(11) Uani 1 1 d . . .
H20A H 0.8974 0.7872 0.3844 0.088 Uiso 1 1 calc R . .
C21 C 0.5789(3) 0.47337(15) 0.23646(13) 0.0415(8) Uani 1 1 d . . .
C22 C 0.4820(3) 0.37257(18) 0.25734(17) 0.0618(10) Uani 1 1 d . . .
H22A H 0.4549 0.3337 0.2779 0.074 Uiso 1 1 calc R . .
C23 C 0.4541(3) 0.38820(19) 0.20176(17) 0.0644(10) Uani 1 1 d . . .
H23A H 0.4044 0.3619 0.1764 0.077 Uiso 1 1 calc R . .
C24 C 0.6212(3) 0.42093(15) 0.33498(15) 0.0512(9) Uani 1 1 d . . .
C25 C 0.7426(4) 0.38834(18) 0.33603(19) 0.0666(10) Uani 1 1 d . . .
C26 C 0.7978(4) 0.3806(2) 0.3916(3) 0.0934(14) Uani 1 1 d . . .
H26A H 0.8785 0.3606 0.3951 0.112 Uiso 1 1 calc R . .
C27 C 0.7338(5) 0.4023(2) 0.4413(2) 0.0899(14) Uani 1 1 d . . .
H27A H 0.7717 0.3964 0.4778 0.108 Uiso 1 1 calc R . .
C28 C 0.6167(5) 0.4321(2) 0.43752(17) 0.0761(12) Uani 1 1 d . . .
H28A H 0.5766 0.4465 0.4717 0.091 Uiso 1 1 calc R . .
C29 C 0.5533(3) 0.44228(17) 0.38446(15) 0.0541(9) Uani 1 1 d . . .
C30 C 0.4213(3) 0.47127(18) 0.38249(15) 0.0638(10) Uani 1 1 d . . .
H30A H 0.4101 0.4936 0.3444 0.077 Uiso 1 1 calc R . .
C31 C 0.3198(4) 0.4147(2) 0.3877(2) 0.0951(14) Uani 1 1 d . . .
H31A H 0.3339 0.3803 0.3582 0.143 Uiso 1 1 calc R . .
H31B H 0.2363 0.4346 0.3828 0.143 Uiso 1 1 calc R . .
H31C H 0.3254 0.3935 0.4256 0.143 Uiso 1 1 calc R . .
C32 C 0.3978(4) 0.5263(2) 0.42978(16) 0.0899(13) Uani 1 1 d . . .
H32A H 0.4615 0.5620 0.4266 0.135 Uiso 1 1 calc R . .
H32B H 0.4032 0.5052 0.4677 0.135 Uiso 1 1 calc R . .
H32C H 0.3142 0.5461 0.4246 0.135 Uiso 1 1 calc R . .
C33 C 0.8043(4) 0.35803(19) 0.2826(2) 0.0829(13) Uani 1 1 d . . .
H33A H 0.7620 0.3786 0.2485 0.099 Uiso 1 1 calc R . .
C34 C 0.7830(5) 0.28007(19) 0.2795(3) 0.1261(19) Uani 1 1 d . . .
H34A H 0.6931 0.2703 0.2826 0.189 Uiso 1 1 calc R . .
H34B H 0.8278 0.2580 0.3110 0.189 Uiso 1 1 calc R . .
H34C H 0.8148 0.2628 0.2429 0.189 Uiso 1 1 calc R . .
C35 C 0.9484(4) 0.3749(3) 0.2778(3) 0.137(2) Uani 1 1 d . . .
H35A H 0.9605 0.4241 0.2799 0.205 Uiso 1 1 calc R . .
H35B H 0.9808 0.3580 0.2412 0.205 Uiso 1 1 calc R . .
H35C H 0.9937 0.3531 0.3094 0.205 Uiso 1 1 calc R . .
C36 C 0.5105(3) 0.47788(18) 0.12960(13) 0.0515(9) Uani 1 1 d . . .
C37 C 0.6114(4) 0.45976(19) 0.09258(16) 0.0658(10) Uani 1 1 d . . .
C38 C 0.6014(5) 0.4819(2) 0.03429(16) 0.0824(14) Uani 1 1 d . . .
H38A H 0.6663 0.4710 0.0080 0.099 Uiso 1 1 calc R . .
C39 C 0.4983(5) 0.5189(3) 0.01562(17) 0.0895(14) Uani 1 1 d . . .
H39A H 0.4936 0.5330 -0.0232 0.107 Uiso 1 1 calc R . .
C40 C 0.4009(4) 0.5358(2) 0.05356(16) 0.0774(12) Uani 1 1 d . . .
H40A H 0.3315 0.5613 0.0399 0.093 Uiso 1 1 calc R . .
C41 C 0.4040(3) 0.51575(19) 0.11162(15) 0.0585(9) Uani 1 1 d . . .
C42 C 0.2935(3) 0.5335(2) 0.15195(15) 0.0674(10) Uani 1 1 d . . .
H42A H 0.3206 0.5253 0.1924 0.081 Uiso 1 1 calc R . .
C43 C 0.1780(4) 0.4853(2) 0.13807(19) 0.1049(16) Uani 1 1 d . . .
H43A H 0.2039 0.4378 0.1422 0.157 Uiso 1 1 calc R . .
H43B H 0.1496 0.4933 0.0988 0.157 Uiso 1 1 calc R . .
H43C H 0.1092 0.4949 0.1647 0.157 Uiso 1 1 calc R . .
C44 C 0.2553(4) 0.6089(2) 0.14588(17) 0.0892(13) Uani 1 1 d . . .
H44A H 0.3276 0.6378 0.1546 0.134 Uiso 1 1 calc R . .
H44B H 0.1869 0.6190 0.1726 0.134 Uiso 1 1 calc R . .
H44C H 0.2272 0.6175 0.1066 0.134 Uiso 1 1 calc R . .
C45 C 0.7236(4) 0.4167(2) 0.11132(17) 0.0806(12) Uani 1 1 d . . .
H45A H 0.7328 0.4236 0.1535 0.097 Uiso 1 1 calc R . .
C46 C 0.7042(5) 0.3380(3) 0.1020(3) 0.144(2) Uani 1 1 d . . .
H46A H 0.6246 0.3240 0.1193 0.216 Uiso 1 1 calc R . .
H46B H 0.7734 0.3132 0.1200 0.216 Uiso 1 1 calc R . .
H46C H 0.7027 0.3281 0.0609 0.216 Uiso 1 1 calc R . .
C47 C 0.8514(4) 0.4389(3) 0.08371(19) 0.1124(17) Uani 1 1 d . . .
H47A H 0.8639 0.4877 0.0896 0.169 Uiso 1 1 calc R . .
H47B H 0.8499 0.4292 0.0426 0.169 Uiso 1 1 calc R . .
H47C H 0.9204 0.4139 0.1017 0.169 Uiso 1 1 calc R . .
B1 B 0.8261(4) 0.6634(2) 0.21517(19) 0.0599(12) Uani 1 1 d . . .
B3 B 0.8227(4) 0.5617(2) 0.22609(17) 0.0548(11) Uani 1 1 d . . .
H3 H 0.8815 0.5154 0.2185 0.066 Uiso 1 1 calc R . .
B4 B 0.6941(4) 0.6020(2) 0.19088(17) 0.0564(11) Uani 1 1 d . . .
H4 H 0.6802 0.5871 0.1449 0.068 Uiso 1 1 calc R . .
B5 B 0.6552(4) 0.6874(2) 0.20868(19) 0.0618(12) Uani 1 1 d . . .
H5 H 0.6159 0.7178 0.1722 0.074 Uiso 1 1 calc R . .
B6 B 0.7448(4) 0.73349(19) 0.25776(16) 0.0513(10) Uani 1 1 d . . .
H6 H 0.7561 0.7890 0.2482 0.062 Uiso 1 1 calc R . .
B7 B 0.8721(4) 0.69148(19) 0.29087(16) 0.0482(10) Uani 1 1 d . . .
H7 H 0.9575 0.7223 0.3017 0.058 Uiso 1 1 calc R . .
B9 B 0.6577(4) 0.5425(2) 0.24653(16) 0.0476(10) Uani 1 1 d . . .
B10 B 0.5724(4) 0.61899(19) 0.24311(17) 0.0525(11) Uani 1 1 d . . .
H10 H 0.4704 0.6070 0.2365 0.063 Uiso 1 1 calc R . .
B11 B 0.5998(4) 0.69615(19) 0.28197(17) 0.0520(10) Uani 1 1 d . . .
H11 H 0.5147 0.7257 0.2953 0.062 Uiso 1 1 calc R . .
B12 B 0.7294(3) 0.70144(17) 0.32966(16) 0.0437(9) Uani 1 1 d . . .
B13 B 0.6501(4) 0.61408(18) 0.31541(16) 0.0478(10) Uani 1 1 d . . .
H13 H 0.6161 0.5824 0.3522 0.057 Uiso 1 1 calc R . .
H1 H 0.899(3) 0.6629(16) 0.1797(13) 0.074(10) Uiso 1 1 d . . .
H9 H 0.750(4) 0.5201(17) 0.2657(14) 0.093(11) Uiso 1 1 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
N1 C21 1.350(3) . ?
N1 C22 1.374(4) . ?
N1 C24 1.462(4) . ?
N2 C21 1.358(3) . ?
N2 C23 1.391(4) . ?
N2 C36 1.454(4) . ?
C2 C11 1.561(4) . ?
C2 C8 1.567(4) . ?
C2 B3 1.594(5) . ?
C2 B7 1.658(5) . ?
C2 B1 1.837(5) . ?
C8 C14 1.524(4) . ?
C8 B13 1.653(5) . ?
C8 B12 1.704(4) . ?
C8 B7 1.713(5) . ?
C11 C12 1.493(6) . ?
C12 C13 1.516(6) . ?
C13 C14 1.498(5) . ?
C15 C16 1.377(5) . ?
C15 C20 1.383(4) . ?
C15 B12 1.576(5) . ?
C16 C17 1.396(5) . ?
C17 C18 1.360(6) . ?
C18 C19 1.347(5) . ?
C19 C20 1.391(5) . ?
C21 B9 1.586(5) . ?
C22 C23 1.339(5) . ?
C24 C29 1.398(4) . ?
C24 C25 1.415(5) . ?
C25 C26 1.405(5) . ?
C25 C33 1.501(5) . ?
C26 C27 1.385(6) . ?
C27 C28 1.354(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.488(4) . ?
C30 C31 1.527(5) . ?
C30 C32 1.537(5) . ?
C33 C34 1.524(5) . ?
C33 C35 1.543(5) . ?
C36 C41 1.393(4) . ?
C36 C37 1.396(4) . ?
C37 C38 1.405(5) . ?
C37 C45 1.499(5) . ?
C38 C39 1.362(6) . ?
C39 C40 1.376(5) . ?
C40 C41 1.385(5) . ?
C41 C42 1.517(4) . ?
C42 C44 1.516(5) . ?
C42 C43 1.557(5) . ?
C45 C47 1.537(5) . ?
C45 C46 1.548(6) . ?
B1 B5 1.849(6) . ?
B1 B6 1.871(6) . ?
B1 B7 1.878(6) . ?
B1 B4 1.902(5) . ?
B1 B3 1.981(6) . ?
B3 B4 1.749(6) . ?
B3 B9 1.823(6) . ?
B4 B5 1.746(6) . ?
B4 B9 1.757(5) . ?
B4 B10 1.774(6) . ?
B5 B6 1.711(5) . ?
B5 B10 1.765(6) . ?
B5 B11 1.782(6) . ?
B6 B7 1.732(5) . ?
B6 B11 1.765(6) . ?
B6 B12 1.765(5) . ?
B7 B12 1.744(5) . ?
B9 B10 1.726(5) . ?
B9 B13 2.098(5) . ?
B10 B11 1.759(5) . ?
B10 B13 1.845(5) . ?
B11 B12 1.741(5) . ?
B11 B13 1.837(5) . ?
B12 B13 1.908(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 N1 C22 111.1(3) . . ?
C21 N1 C24 126.5(2) . . ?
C22 N1 C24 121.9(3) . . ?
C21 N2 C23 109.4(3) . . ?
C21 N2 C36 130.0(3) . . ?
C23 N2 C36 120.1(3) . . ?
C11 C2 C8 119.9(3) . . ?
C11 C2 B3 114.1(3) . . ?
C8 C2 B3 112.1(3) . . ?
C11 C2 B7 107.5(3) . . ?
C8 C2 B7 64.1(2) . . ?
B3 C2 B7 130.8(3) . . ?
C11 C2 B1 125.7(3) . . ?
C8 C2 B1 104.8(2) . . ?
B3 C2 B1 70.1(2) . . ?
B7 C2 B1 64.8(2) . . ?
C14 C8 C2 114.4(2) . . ?
C14 C8 B13 118.0(3) . . ?
C2 C8 B13 114.5(2) . . ?
C14 C8 B12 116.7(3) . . ?
C2 C8 B12 116.6(2) . . ?
B13 C8 B12 69.2(2) . . ?
C14 C8 B7 122.7(3) . . ?
C2 C8 B7 60.52(19) . . ?
B13 C8 B7 113.4(3) . . ?
B12 C8 B7 61.4(2) . . ?
C12 C11 C2 113.2(3) . . ?
C11 C12 C13 115.2(4) . . ?
C14 C13 C12 110.0(4) . . ?
C13 C14 C8 115.0(3) . . ?
C16 C15 C20 115.7(3) . . ?
C16 C15 B12 122.2(3) . . ?
C20 C15 B12 122.1(3) . . ?
C15 C16 C17 122.3(4) . . ?
C18 C17 C16 119.7(4) . . ?
C19 C18 C17 120.0(4) . . ?
C18 C19 C20 120.0(4) . . ?
C15 C20 C19 122.4(4) . . ?
N1 C21 N2 105.3(2) . . ?
N1 C21 B9 124.2(3) . . ?
N2 C21 B9 130.4(3) . . ?
C23 C22 N1 106.7(3) . . ?
C22 C23 N2 107.5(3) . . ?
C29 C24 C25 124.9(3) . . ?
C29 C24 N1 118.6(3) . . ?
C25 C24 N1 116.2(3) . . ?
C26 C25 C24 115.5(4) . . ?
C26 C25 C33 121.4(4) . . ?
C24 C25 C33 122.9(4) . . ?
C27 C26 C25 120.9(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 122.9(4) . . ?
C28 C29 C24 115.0(3) . . ?
C28 C29 C30 121.2(4) . . ?
C24 C29 C30 123.8(3) . . ?
C29 C30 C31 111.7(3) . . ?
C29 C30 C32 112.7(3) . . ?
C31 C30 C32 109.2(3) . . ?
C25 C33 C34 111.2(4) . . ?
C25 C33 C35 113.2(4) . . ?
C34 C33 C35 110.3(3) . . ?
C41 C36 C37 123.7(3) . . ?
C41 C36 N2 118.6(3) . . ?
C37 C36 N2 117.6(3) . . ?
C36 C37 C38 116.4(4) . . ?
C36 C37 C45 123.7(3) . . ?
C38 C37 C45 119.9(4) . . ?
C39 C38 C37 121.1(4) . . ?
C38 C39 C40 120.7(4) . . ?
C39 C40 C41 121.5(4) . . ?
C40 C41 C36 116.7(3) . . ?
C40 C41 C42 120.2(4) . . ?
C36 C41 C42 123.1(3) . . ?
C44 C42 C41 111.2(3) . . ?
C44 C42 C43 110.6(3) . . ?
C41 C42 C43 109.3(3) . . ?
C37 C45 C47 113.9(4) . . ?
C37 C45 C46 113.8(4) . . ?
C47 C45 C46 109.3(4) . . ?
C2 B1 B5 124.5(3) . . ?
C2 B1 B6 102.0(3) . . ?
B5 B1 B6 54.8(2) . . ?
C2 B1 B7 52.99(19) . . ?
B5 B1 B7 104.4(3) . . ?
B6 B1 B7 55.0(2) . . ?
C2 B1 B4 97.4(2) . . ?
B5 B1 B4 55.5(2) . . ?
B6 B1 B4 105.9(3) . . ?
B7 B1 B4 129.4(3) . . ?
C2 B1 B3 49.18(18) . . ?
B5 B1 B3 103.9(3) . . ?
B6 B1 B3 130.0(3) . . ?
B7 B1 B3 100.0(3) . . ?
B4 B1 B3 53.5(2) . . ?
C2 B3 B4 114.3(3) . . ?
C2 B3 B9 112.0(3) . . ?
B4 B3 B9 58.9(2) . . ?
C2 B3 B1 60.7(2) . . ?
B4 B3 B1 60.9(2) . . ?
B9 B3 B1 104.6(3) . . ?
B5 B4 B3 119.4(3) . . ?
B5 B4 B9 113.5(3) . . ?
B3 B4 B9 62.7(2) . . ?
B5 B4 B10 60.2(2) . . ?
B3 B4 B10 108.7(3) . . ?
B9 B4 B10 58.5(2) . . ?
B5 B4 B1 60.7(2) . . ?
B3 B4 B1 65.6(2) . . ?
B9 B4 B1 110.7(3) . . ?
B10 B4 B1 101.9(3) . . ?
B6 B5 B4 121.2(3) . . ?
B6 B5 B10 111.3(3) . . ?
B4 B5 B10 60.7(2) . . ?
B6 B5 B11 60.7(2) . . ?
B4 B5 B11 112.6(3) . . ?
B10 B5 B11 59.5(2) . . ?
B6 B5 B1 63.3(2) . . ?
B4 B5 B1 63.8(2) . . ?
B10 B5 B1 104.4(3) . . ?
B11 B5 B1 105.1(3) . . ?
B5 B6 B7 117.6(3) . . ?
B5 B6 B11 61.7(2) . . ?
B7 B6 B11 109.2(3) . . ?
B5 B6 B12 112.3(3) . . ?
B7 B6 B12 59.8(2) . . ?
B11 B6 B12 59.1(2) . . ?
B5 B6 B1 61.9(2) . . ?
B7 B6 B1 62.7(2) . . ?
B11 B6 B1 104.9(3) . . ?
B12 B6 B1 105.9(2) . . ?
C2 B7 C8 55.36(18) . . ?
C2 B7 B6 116.4(3) . . ?
C8 B7 B6 105.3(3) . . ?
C2 B7 B12 109.8(3) . . ?
C8 B7 B12 59.04(19) . . ?
B6 B7 B12 61.0(2) . . ?
C2 B7 B1 62.3(2) . . ?
C8 B7 B1 97.5(2) . . ?
B6 B7 B1 62.3(2) . . ?
B12 B7 B1 106.5(3) . . ?
C21 B9 B10 116.5(3) . . ?
C21 B9 B4 123.9(3) . . ?
B10 B9 B4 61.2(2) . . ?
C21 B9 B3 128.6(3) . . ?
B10 B9 B3 107.5(3) . . ?
B4 B9 B3 58.4(2) . . ?
C21 B9 B13 130.1(3) . . ?
B10 B9 B13 56.70(19) . . ?
B4 B9 B13 97.0(2) . . ?
B3 B9 B13 95.4(2) . . ?
B9 B10 B11 128.2(3) . . ?
B9 B10 B5 114.1(3) . . ?
B11 B10 B5 60.8(2) . . ?
B9 B10 B4 60.2(2) . . ?
B11 B10 B4 112.4(3) . . ?
B5 B10 B4 59.1(2) . . ?
B9 B10 B13 71.9(2) . . ?
B11 B10 B13 61.2(2) . . ?
B5 B10 B13 102.9(3) . . ?
B4 B10 B13 106.3(3) . . ?
B12 B11 B10 119.5(3) . . ?
B12 B11 B6 60.5(2) . . ?
B10 B11 B6 109.1(3) . . ?
B12 B11 B5 110.1(3) . . ?
B10 B11 B5 59.8(2) . . ?
B6 B11 B5 57.7(2) . . ?
B12 B11 B13 64.4(2) . . ?
B10 B11 B13 61.7(2) . . ?
B6 B11 B13 103.8(3) . . ?
B5 B11 B13 102.6(3) . . ?
C15 B12 C8 120.2(3) . . ?
C15 B12 B11 122.1(3) . . ?
C8 B12 B11 107.1(2) . . ?
C15 B12 B7 121.8(3) . . ?
C8 B12 B7 59.57(19) . . ?
B11 B12 B7 109.7(3) . . ?
C15 B12 B6 127.9(3) . . ?
C8 B12 B6 104.2(2) . . ?
B11 B12 B6 60.5(2) . . ?
B7 B12 B6 59.1(2) . . ?
C15 B12 B13 126.1(3) . . ?
C8 B12 B13 54.12(18) . . ?
B11 B12 B13 60.3(2) . . ?
B7 B12 B13 100.7(2) . . ?
B6 B12 B13 101.0(2) . . ?
C8 B13 B11 105.0(3) . . ?
C8 B13 B10 125.4(3) . . ?
B11 B13 B10 57.1(2) . . ?
C8 B13 B12 56.64(18) . . ?
B11 B13 B12 55.37(18) . . ?
B10 B13 B12 107.4(2) . . ?
C8 B13 B9 99.4(2) . . ?
B11 B13 B9 105.4(2) . . ?
B10 B13 B9 51.44(18) . . ?
B12 B13 B9 134.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.029
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.034 0.250 0.500 322.5 68.7
2 -0.042 0.750 1.000 322.6 68.7
3 0.184 0.332 0.153 26.1 1.0
4 0.212 0.443 0.733 10.9 0.3
5 0.316 0.668 0.653 26.1 1.0
6 0.288 0.557 0.233 10.9 0.3
7 0.684 0.168 0.847 26.1 1.0
8 0.712 0.057 0.267 10.9 0.3
9 0.816 0.832 0.347 26.1 1.0
10 0.788 0.943 0.767 10.9 0.3
_platon_squeeze_details          
;
;
#===END

