# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 B2 N2'
_chemical_formula_sum            'C34 H38 B2 N2'
_chemical_formula_weight         496.28

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.9140(5)
_cell_length_b                   22.767(2)
_cell_length_c                   14.1571(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.960(6)
_cell_angle_gamma                90
_cell_volume                     2862.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    41191
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.065
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.043
0 0 1 0.095
-1 0 0 0.152
1 0 0 0.226
0 -1 0 0.087
0 1 0 0.085
0 -1 -1 0.067
0 1 -1 0.055
0 -1 1 0.116
0 1 1 0.106


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_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 Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41044
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6520
_reflns_number_gt                4854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0408P)²+1.4980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6520
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.64148(14) 0.20647(6) 0.39625(9) 0.0209(3) Uani 1 1 d . . .
N2 N 0.88070(14) 0.19662(6) 0.63824(9) 0.0206(3) Uani 1 1 d . . .
C7 C 0.78021(17) 0.20291(6) 0.46363(11) 0.0196(3) Uani 1 1 d . . .
H7 H 0.8460 0.2366 0.4546 0.024 Uiso 1 1 d R . .
C29 C 1.02640(18) 0.11208(7) 0.74787(11) 0.0248(3) Uani 1 1 d . . .
C8 C 0.55373(18) 0.26253(7) 0.38191(12) 0.0252(3) Uani 1 1 d . . .
C20 C 0.51729(18) 0.12546(7) 0.55276(11) 0.0246(3) Uani 1 1 d . . .
H20 H 0.4547 0.1511 0.5166 0.029 Uiso 1 1 d R . .
C1 C 0.75854(17) 0.11431(7) 0.37279(11) 0.0217(3) Uani 1 1 d . . .
C2 C 0.85549(17) 0.14663(7) 0.43594(10) 0.0202(3) Uani 1 1 d . . .
C4 C 1.03651(19) 0.06912(8) 0.43890(13) 0.0297(4) Uani 1 1 d . . .
H4 H 1.1300 0.0538 0.4604 0.036 Uiso 1 1 d R . .
C3 C 0.99620(17) 0.12469(7) 0.46821(11) 0.0242(3) Uani 1 1 d . . .
H3 H 1.0622 0.1468 0.5085 0.029 Uiso 1 1 d R . .
C19 C 0.66026(17) 0.14287(7) 0.58850(11) 0.0205(3) Uani 1 1 d . . .
C17 C 0.33730(18) 0.12251(7) 0.29684(13) 0.0278(4) Uani 1 1 d . . .
H17 H 0.3113 0.1336 0.3565 0.033 Uiso 1 1 d R . .
C22 C 0.56209(19) 0.03042(7) 0.62607(13) 0.0301(4) Uani 1 1 d . . .
H22 H 0.5296 -0.0076 0.6370 0.036 Uiso 1 1 d R . .
C25 C 0.97484(18) 0.25041(7) 0.66140(12) 0.0242(3) Uani 1 1 d . . .
C24 C 0.74233(16) 0.19946(7) 0.57076(11) 0.0196(3) Uani 1 1 d . . .
H24 H 0.6805 0.2331 0.5860 0.023 Uiso 1 1 d R . .
C12 C 0.48508(19) 0.13110(7) 0.27408(12) 0.0262(4) Uani 1 1 d . . .
C30 C 1.17781(19) 0.10779(7) 0.72951(13) 0.0293(4) Uani 1 1 d . . .
H30 H 1.2091 0.1258 0.6756 0.035 Uiso 1 1 d R . .
C18 C 0.75273(17) 0.10531(7) 0.64574(11) 0.0213(3) Uani 1 1 d . . .
B1 B 0.6179(2) 0.15297(8) 0.34661(12) 0.0219(4) Uani 1 1 d . . .
C23 C 0.70281(19) 0.04878(7) 0.66399(12) 0.0267(4) Uani 1 1 d . . .
H23 H 0.7640 0.0234 0.7016 0.032 Uiso 1 1 d R . .
C26 C 1.1101(2) 0.25382(8) 0.60161(13) 0.0333(4) Uani 1 1 d . . .
H26A H 1.1719 0.2196 0.6129 0.040 Uiso 1 1 d R . .
H26B H 1.1683 0.2883 0.6187 0.040 Uiso 1 1 d R . .
H26C H 1.0748 0.2557 0.5357 0.040 Uiso 1 1 d R . .
C27 C 1.0320(2) 0.24928(8) 0.76618(13) 0.0343(4) Uani 1 1 d . . .
H27A H 0.9483 0.2452 0.8041 0.041 Uiso 1 1 d R . .
H27B H 1.0842 0.2853 0.7824 0.041 Uiso 1 1 d R . .
H27C H 1.0995 0.2167 0.7780 0.041 Uiso 1 1 d R . .
C16 C 0.2284(2) 0.09766(8) 0.23330(14) 0.0342(4) Uani 1 1 d . . .
H16 H 0.1312 0.0921 0.2507 0.041 Uiso 1 1 d R . .
B2 B 0.8975(2) 0.14013(8) 0.67899(13) 0.0220(4) Uani 1 1 d . . .
C10 C 0.4169(2) 0.26366(8) 0.44008(14) 0.0366(4) Uani 1 1 d . . .
H10A H 0.3529 0.2308 0.4229 0.044 Uiso 1 1 d R . .
H10B H 0.3618 0.2995 0.4275 0.044 Uiso 1 1 d R . .
H10C H 0.4499 0.2615 0.5064 0.044 Uiso 1 1 d R . .
C6 C 0.80121(19) 0.05872(7) 0.34444(12) 0.0269(4) Uani 1 1 d . . .
H6 H 0.7370 0.0369 0.3028 0.032 Uiso 1 1 d R . .
C21 C 0.46946(19) 0.06890(8) 0.57200(12) 0.0295(4) Uani 1 1 d . . .
H21 H 0.3741 0.0567 0.5481 0.035 Uiso 1 1 d R . .
C13 C 0.5186(2) 0.11255(9) 0.18416(13) 0.0399(5) Uani 1 1 d . . .
H13 H 0.6169 0.1158 0.1674 0.048 Uiso 1 1 d R . .
C28 C 0.8812(2) 0.30616(8) 0.64577(15) 0.0364(4) Uani 1 1 d . . .
H28A H 0.8507 0.3104 0.5794 0.044 Uiso 1 1 d R . .
H28B H 0.9405 0.3395 0.6673 0.044 Uiso 1 1 d R . .
H28C H 0.7937 0.3037 0.6806 0.044 Uiso 1 1 d R . .
C34 C 0.9855(2) 0.08368(9) 0.82958(13) 0.0359(4) Uani 1 1 d . . .
H34 H 0.8857 0.0849 0.8438 0.043 Uiso 1 1 d R . .
C5 C 0.9397(2) 0.03599(8) 0.37830(13) 0.0314(4) Uani 1 1 d . . .
H5 H 0.9677 -0.0015 0.3604 0.038 Uiso 1 1 d R . .
C15 C 0.2639(2) 0.08143(9) 0.14423(15) 0.0456(5) Uani 1 1 d . . .
H15 H 0.1906 0.0653 0.1011 0.055 Uiso 1 1 d R . .
C31 C 1.2831(2) 0.07737(8) 0.78908(14) 0.0365(4) Uani 1 1 d . . .
H31 H 1.3830 0.0754 0.7750 0.044 Uiso 1 1 d R . .
C11 C 0.4993(2) 0.26861(8) 0.27689(13) 0.0370(4) Uani 1 1 d . . .
H11A H 0.5837 0.2662 0.2394 0.044 Uiso 1 1 d R . .
H11B H 0.4501 0.3058 0.2663 0.044 Uiso 1 1 d R . .
H11C H 0.4297 0.2375 0.2590 0.044 Uiso 1 1 d R . .
C33 C 1.0896(3) 0.05371(10) 0.88977(14) 0.0475(5) Uani 1 1 d . . .
H33 H 1.0594 0.0360 0.9442 0.057 Uiso 1 1 d R . .
C9 C 0.6513(2) 0.31602(8) 0.40793(16) 0.0415(5) Uani 1 1 d . . .
H9A H 0.6772 0.3165 0.4752 0.050 Uiso 1 1 d R . .
H9B H 0.5967 0.3511 0.3894 0.050 Uiso 1 1 d R . .
H9C H 0.7415 0.3141 0.3756 0.050 Uiso 1 1 d R . .
C32 C 1.2382(2) 0.05029(9) 0.86961(15) 0.0455(5) Uani 1 1 d . . .
H32 H 1.3077 0.0297 0.9098 0.055 Uiso 1 1 d R . .
C14 C 0.4093(3) 0.08927(11) 0.11950(15) 0.0526(6) Uani 1 1 d . . .
H14 H 0.4337 0.0788 0.0592 0.063 Uiso 1 1 d 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 B1 1.413(2) . ?
N1 C7 1.4972(19) . ?
N1 C8 1.501(2) . ?
N2 B2 1.412(2) . ?
N2 C24 1.4948(19) . ?
N2 C25 1.5046(19) . ?
C7 C2 1.514(2) . ?
C7 C24 1.584(2) . ?
C7 H7 0.9807 . ?
C29 C30 1.400(2) . ?
C29 C34 1.401(3) . ?
C29 B2 1.576(2) . ?
C8 C9 1.523(2) . ?
C8 C11 1.530(2) . ?
C8 C10 1.530(2) . ?
C20 C19 1.388(2) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9297 . ?
C1 C6 1.391(2) . ?
C1 C2 1.398(2) . ?
C1 B1 1.550(2) . ?
C2 C3 1.390(2) . ?
C4 C5 1.386(2) . ?
C4 C3 1.388(2) . ?
C4 H4 0.9299 . ?
C3 H3 0.9310 . ?
C19 C18 1.397(2) . ?
C19 C24 1.513(2) . ?
C17 C16 1.386(2) . ?
C17 C12 1.397(2) . ?
C17 H17 0.9305 . ?
C22 C23 1.386(2) . ?
C22 C21 1.388(2) . ?
C22 H22 0.9295 . ?
C25 C28 1.524(2) . ?
C25 C27 1.526(2) . ?
C25 C26 1.534(2) . ?
C24 H24 0.9791 . ?
C12 C13 1.398(3) . ?
C12 B1 1.579(2) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9300 . ?
C18 C23 1.393(2) . ?
C18 B2 1.553(2) . ?
C23 H23 0.9301 . ?
C26 H26A 0.9592 . ?
C26 H26B 0.9607 . ?
C26 H26C 0.9594 . ?
C27 H27A 0.9605 . ?
C27 H27B 0.9604 . ?
C27 H27C 0.9610 . ?
C16 C15 1.377(3) . ?
C16 H16 0.9298 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9603 . ?
C10 H10C 0.9604 . ?
C6 C5 1.385(2) . ?
C6 H6 0.9287 . ?
C21 H21 0.9301 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9304 . ?
C28 H28A 0.9605 . ?
C28 H28B 0.9587 . ?
C28 H28C 0.9596 . ?
C34 C33 1.384(3) . ?
C34 H34 0.9292 . ?
C5 H5 0.9308 . ?
C15 C14 1.383(3) . ?
C15 H15 0.9299 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9304 . ?
C11 H11A 0.9598 . ?
C11 H11B 0.9596 . ?
C11 H11C 0.9607 . ?
C33 C32 1.381(3) . ?
C33 H33 0.9294 . ?
C9 H9A 0.9608 . ?
C9 H9B 0.9602 . ?
C9 H9C 0.9597 . ?
C32 H32 0.9310 . ?
C14 H14 0.9302 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C7 110.45(12) . . ?
B1 N1 C8 127.74(13) . . ?
C7 N1 C8 121.61(12) . . ?
B2 N2 C24 110.67(12) . . ?
B2 N2 C25 127.93(13) . . ?
C24 N2 C25 121.19(12) . . ?
N1 C7 C2 103.95(12) . . ?
N1 C7 C24 112.33(12) . . ?
C2 C7 C24 110.00(12) . . ?
N1 C7 H7 110.2 . . ?
C2 C7 H7 110.2 . . ?
C24 C7 H7 110.0 . . ?
C30 C29 C34 116.41(16) . . ?
C30 C29 B2 125.20(15) . . ?
C34 C29 B2 118.05(15) . . ?
N1 C8 C9 111.54(13) . . ?
N1 C8 C11 109.04(13) . . ?
C9 C8 C11 106.81(15) . . ?
N1 C8 C10 111.83(13) . . ?
C9 C8 C10 108.75(15) . . ?
C11 C8 C10 108.70(15) . . ?
C19 C20 C21 118.72(15) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.6 . . ?
C6 C1 C2 119.63(15) . . ?
C6 C1 B1 133.11(15) . . ?
C2 C1 B1 107.25(13) . . ?
C3 C2 C1 120.76(14) . . ?
C3 C2 C7 128.80(14) . . ?
C1 C2 C7 110.36(13) . . ?
C5 C4 C3 121.16(16) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C3 C2 118.60(15) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.8 . . ?
C20 C19 C18 120.92(14) . . ?
C20 C19 C24 128.66(14) . . ?
C18 C19 C24 110.36(13) . . ?
C16 C17 C12 121.93(17) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
C23 C22 C21 119.92(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.0 . . ?
N2 C25 C28 110.98(13) . . ?
N2 C25 C27 109.33(13) . . ?
C28 C25 C27 106.71(14) . . ?
N2 C25 C26 111.79(13) . . ?
C28 C25 C26 108.93(15) . . ?
C27 C25 C26 108.96(14) . . ?
N2 C24 C19 103.96(12) . . ?
N2 C24 C7 112.43(12) . . ?
C19 C24 C7 110.32(12) . . ?
N2 C24 H24 110.0 . . ?
C19 C24 H24 110.0 . . ?
C7 C24 H24 110.0 . . ?
C17 C12 C13 116.61(16) . . ?
C17 C12 B1 124.27(15) . . ?
C13 C12 B1 118.70(15) . . ?
C31 C30 C29 122.23(18) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.9 . . ?
C23 C18 C19 119.41(15) . . ?
C23 C18 B2 133.30(15) . . ?
C19 C18 B2 107.25(13) . . ?
N1 B1 C1 106.74(13) . . ?
N1 B1 C12 131.78(15) . . ?
C1 B1 C12 121.45(14) . . ?
C22 C23 C18 119.99(16) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 109.4 . . ?
C25 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.4 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 C17 120.04(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 120.0 . . ?
N2 B2 C18 106.56(14) . . ?
N2 B2 C29 131.88(15) . . ?
C18 B2 C29 121.53(14) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 C1 119.86(15) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.0 . . ?
C22 C21 C20 120.97(16) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.4 . . ?
C14 C13 C12 121.64(19) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.3 . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 C29 121.84(19) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.2 . . ?
C6 C5 C4 119.95(15) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C16 C15 C14 119.46(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.4 . . ?
C32 C31 C30 119.50(18) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.2 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.8 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C32 C31 119.72(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.2 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 989938'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H27 B K N O'
_chemical_formula_sum            'C21 H27 B K N O'
_chemical_formula_weight         359.35

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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.5800(4)
_cell_length_b                   10.1062(6)
_cell_length_c                   10.6510(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.187(3)
_cell_angle_gamma                90
_cell_volume                     1013.02(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9063
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.270
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.151
0 0 -1 0.224
0 1 0 0.275
1 0 -1 0.109
-1 0 1 0.027
-1 0 0 0.172
1 0 0 0.207


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_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 Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9050
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4324
_reflns_number_gt                3947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0119P)²+0.4494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         4324
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
K1 K 0.62227(5) 0.66791(5) 0.57939(6) 0.04322(14) Uani 1 1 d . . .
N1 N 0.54461(17) 0.39483(16) 0.67003(17) 0.0248(3) Uani 1 1 d . . .
C2 C 0.4692(2) 0.43391(19) 0.4350(2) 0.0262(4) Uani 1 1 d . . .
C12 C 0.8237(2) 0.3223(2) 0.7554(2) 0.0269(4) Uani 1 1 d . . .
C6 C 0.6740(2) 0.3710(2) 0.3968(2) 0.0301(4) Uani 1 1 d . . .
H6 H 0.7667 0.3404 0.4310 0.036 Uiso 1 1 d R . .
C7 C 0.4310(2) 0.4409(2) 0.5427(2) 0.0272(4) Uani 1 1 d . . .
H7 H 0.3441 0.4712 0.5331 0.033 Uiso 1 1 d R . .
C13 C 0.9092(2) 0.4074(3) 0.8655(2) 0.0382(5) Uani 1 1 d . . .
H13 H 0.8695 0.4840 0.8809 0.046 Uiso 1 1 d R . .
C8 C 0.5216(2) 0.3895(2) 0.7984(2) 0.0299(4) Uani 1 1 d . . .
O1 O 0.88826(19) 0.70901(19) 0.6228(2) 0.0587(5) Uani 1 1 d . . .
C5 C 0.5982(3) 0.4043(2) 0.2569(2) 0.0379(5) Uani 1 1 d . . .
H5 H 0.6400 0.3975 0.1970 0.045 Uiso 1 1 d R . .
C3 C 0.3926(2) 0.4657(2) 0.2887(2) 0.0335(5) Uani 1 1 d . . .
H3 H 0.2999 0.4973 0.2517 0.040 Uiso 1 1 d R . .
C1 C 0.6130(2) 0.3822(2) 0.4901(2) 0.0248(4) Uani 1 1 d . . .
B1 B 0.6659(2) 0.3587(2) 0.6468(2) 0.0240(4) Uani 1 1 d . . .
C11 C 0.6394(3) 0.3107(2) 0.9157(2) 0.0379(5) Uani 1 1 d . . .
H11A H 0.6517 0.2276 0.8790 0.046 Uiso 1 1 d R . .
H11B H 0.6143 0.2950 0.9904 0.046 Uiso 1 1 d R . .
H11C H 0.7265 0.3600 0.9517 0.046 Uiso 1 1 d R . .
C19 C 1.1269(3) 0.6389(3) 0.7500(3) 0.0531(7) Uani 1 1 d . . .
H19A H 1.1575 0.5794 0.8300 0.064 Uiso 1 1 d R . .
H19B H 1.2091 0.6850 0.7542 0.064 Uiso 1 1 d R . .
C17 C 0.8893(2) 0.2115(2) 0.7342(3) 0.0367(5) Uani 1 1 d . . .
H17 H 0.8368 0.1544 0.6601 0.044 Uiso 1 1 d R . .
C10 C 0.3816(3) 0.3188(3) 0.7633(3) 0.0459(6) Uani 1 1 d . . .
H10A H 0.3045 0.3661 0.6899 0.055 Uiso 1 1 d R . .
H10B H 0.3674 0.3155 0.8460 0.055 Uiso 1 1 d R . .
H10C H 0.3850 0.2304 0.7320 0.055 Uiso 1 1 d R . .
C20 C 1.0516(3) 0.5642(3) 0.6132(3) 0.0548(7) Uani 1 1 d . . .
H20A H 1.1129 0.5511 0.5689 0.066 Uiso 1 1 d R . .
H20B H 1.0190 0.4788 0.6283 0.066 Uiso 1 1 d R . .
C16 C 1.0330(3) 0.1845(3) 0.8217(3) 0.0534(7) Uani 1 1 d . . .
H16 H 1.0746 0.1090 0.8067 0.064 Uiso 1 1 d R . .
C4 C 0.4561(3) 0.4494(2) 0.2038(2) 0.0376(5) Uani 1 1 d . . .
H4 H 0.4046 0.4683 0.1081 0.045 Uiso 1 1 d R . .
C9 C 0.5186(3) 0.5308(2) 0.8479(3) 0.0472(6) Uani 1 1 d . . .
H9A H 0.6089 0.5723 0.8745 0.057 Uiso 1 1 d R . .
H9B H 0.4992 0.5289 0.9276 0.057 Uiso 1 1 d R . .
H9C H 0.4455 0.5801 0.7726 0.057 Uiso 1 1 d R . .
C21 C 0.9286(3) 0.6517(3) 0.5253(3) 0.0523(7) Uani 1 1 d . . .
H21A H 0.9569 0.7191 0.4784 0.063 Uiso 1 1 d R . .
H21B H 0.8512 0.6006 0.4545 0.063 Uiso 1 1 d R . .
C15 C 1.1134(3) 0.2694(3) 0.9312(3) 0.0569(8) Uani 1 1 d . . .
H15 H 1.2086 0.2511 0.9901 0.068 Uiso 1 1 d R . .
C14 C 1.0516(3) 0.3809(3) 0.9521(3) 0.0514(7) Uani 1 1 d . . .
H14 H 1.1057 0.4388 1.0248 0.062 Uiso 1 1 d R . .
C18 C 1.0185(4) 0.7351(4) 0.7475(4) 0.0753(10) Uani 1 1 d . . .
H18A H 1.0044 0.7230 0.8305 0.090 Uiso 1 1 d R . .
H18B H 1.0500 0.8252 0.7472 0.090 Uiso 1 1 d 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
K1 O1 2.6678(18) . ?
K1 C2 2.838(2) 2_656 ?
K1 C2 2.882(2) . ?
K1 C7 2.964(2) . ?
K1 C7 2.992(2) 2_656 ?
K1 C1 3.027(2) . ?
K1 C1 3.123(2) 2_656 ?
K1 N1 3.1541(17) . ?
K1 B1 3.193(2) . ?
K1 N1 3.3388(17) 2_656 ?
K1 C3 3.355(2) 2_656 ?
K1 B1 3.479(2) 2_656 ?
N1 C7 1.418(2) . ?
N1 B1 1.460(3) . ?
N1 C8 1.495(2) . ?
N1 K1 3.3388(17) 2_646 ?
C2 C7 1.381(3) . ?
C2 C3 1.427(3) . ?
C2 C1 1.454(3) . ?
C2 K1 2.838(2) 2_646 ?
C12 C17 1.390(3) . ?
C12 C13 1.402(3) . ?
C12 B1 1.580(3) . ?
C6 C5 1.372(3) . ?
C6 C1 1.415(3) . ?
C6 H6 0.9300 . ?
C7 K1 2.992(2) 2_646 ?
C7 H7 0.9300 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C8 C11 1.525(3) . ?
C8 C9 1.527(3) . ?
C8 C10 1.530(3) . ?
O1 C21 1.415(3) . ?
O1 C18 1.435(4) . ?
C5 C4 1.419(3) . ?
C5 H5 0.9300 . ?
C3 C4 1.360(3) . ?
C3 K1 3.355(2) 2_646 ?
C3 H3 0.9300 . ?
C1 B1 1.518(3) . ?
C1 K1 3.123(2) 2_646 ?
B1 K1 3.479(2) 2_646 ?
C11 H11A 0.9601 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C19 C18 1.494(4) . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9699 . ?
C19 H19B 0.9700 . ?
C17 C16 1.399(3) . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 C21 1.496(4) . ?
C20 H20A 0.9699 . ?
C20 H20B 0.9700 . ?
C16 C15 1.384(4) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9701 . ?
C15 C14 1.371(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C18 H18A 0.9701 . ?
C18 H18B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 C2 99.72(6) . 2_656 ?
O1 K1 C2 120.74(6) . . ?
C2 K1 C2 130.84(2) 2_656 . ?
O1 K1 C7 138.22(6) . . ?
C2 K1 C7 122.04(6) 2_656 . ?
C2 K1 C7 27.29(6) . . ?
O1 K1 C7 84.61(6) . 2_656 ?
C2 K1 C7 27.25(6) 2_656 2_656 ?
C2 K1 C7 125.20(6) . 2_656 ?
C7 K1 C7 132.43(3) . 2_656 ?
O1 K1 C1 94.76(6) . . ?
C2 K1 C1 157.70(6) 2_656 . ?
C2 K1 C1 28.36(5) . . ?
C7 K1 C1 45.44(6) . . ?
C7 K1 C1 140.37(6) 2_656 . ?
O1 K1 C1 126.63(6) . 2_656 ?
C2 K1 C1 27.72(5) 2_656 2_656 ?
C2 K1 C1 104.48(5) . 2_656 ?
C7 K1 C1 94.78(6) . 2_656 ?
C7 K1 C1 44.43(5) 2_656 2_656 ?
C1 K1 C1 132.78(3) . 2_656 ?
O1 K1 N1 119.01(6) . . ?
C2 K1 N1 135.66(5) 2_656 . ?
C2 K1 N1 44.27(5) . . ?
C7 K1 N1 26.57(5) . . ?
C7 K1 N1 156.37(5) 2_656 . ?
C1 K1 N1 44.46(5) . . ?
C1 K1 N1 112.85(5) 2_656 . ?
O1 K1 B1 94.64(6) . . ?
C2 K1 B1 161.84(6) 2_656 . ?
C2 K1 B1 45.97(5) . . ?
C7 K1 B1 44.91(6) . . ?
C7 K1 B1 168.42(6) 2_656 . ?
C1 K1 B1 28.09(5) . . ?
C1 K1 B1 138.57(6) 2_656 . ?
N1 K1 B1 26.59(5) . . ?
O1 K1 N1 99.40(6) . 2_656 ?
C2 K1 N1 42.53(5) 2_656 2_656 ?
C2 K1 N1 100.08(5) . 2_656 ?
C7 K1 N1 110.23(5) . 2_656 ?
C7 K1 N1 25.13(5) 2_656 2_656 ?
C1 K1 N1 118.39(5) . 2_656 ?
C1 K1 N1 42.33(4) 2_656 2_656 ?
N1 K1 N1 136.68(2) . 2_656 ?
B1 K1 N1 145.17(5) . 2_656 ?
O1 K1 C3 92.03(6) . 2_656 ?
C2 K1 C3 24.88(5) 2_656 2_656 ?
C2 K1 C3 146.85(6) . 2_656 ?
C7 K1 C3 126.13(6) . 2_656 ?
C7 K1 C3 47.11(6) 2_656 2_656 ?
C1 K1 C3 170.40(6) . 2_656 ?
C1 K1 C3 44.96(5) 2_656 2_656 ?
N1 K1 C3 126.01(5) . 2_656 ?
B1 K1 C3 144.42(6) . 2_656 ?
N1 K1 C3 66.94(5) 2_656 2_656 ?
O1 K1 B1 123.71(6) . 2_656 ?
C2 K1 B1 42.97(5) 2_656 2_656 ?
C2 K1 B1 89.09(6) . 2_656 ?
C7 K1 B1 90.47(6) . 2_656 ?
C7 K1 B1 41.97(5) 2_656 2_656 ?
C1 K1 B1 114.74(5) . 2_656 ?
C1 K1 B1 25.87(5) 2_656 2_656 ?
N1 K1 B1 115.37(5) . 2_656 ?
B1 K1 B1 133.55(4) . 2_656 ?
N1 K1 B1 24.62(4) 2_656 2_656 ?
C3 K1 B1 66.37(5) 2_656 2_656 ?
C7 N1 B1 110.27(16) . . ?
C7 N1 C8 117.76(17) . . ?
B1 N1 C8 131.96(17) . . ?
C7 N1 K1 69.23(11) . . ?
B1 N1 K1 78.18(11) . . ?
C8 N1 K1 119.03(12) . . ?
C7 N1 K1 63.61(10) . 2_646 ?
B1 N1 K1 83.07(11) . 2_646 ?
C8 N1 K1 117.08(12) . 2_646 ?
K1 N1 K1 118.32(5) . 2_646 ?
C7 C2 C3 131.3(2) . . ?
C7 C2 C1 109.42(17) . . ?
C3 C2 C1 119.30(19) . . ?
C7 C2 K1 82.59(13) . 2_646 ?
C3 C2 K1 98.31(13) . 2_646 ?
C1 C2 K1 87.12(12) . 2_646 ?
C7 C2 K1 79.70(12) . . ?
C3 C2 K1 107.39(13) . . ?
C1 C2 K1 81.40(11) . . ?
K1 C2 K1 154.28(8) 2_646 . ?
C17 C12 C13 116.8(2) . . ?
C17 C12 B1 120.51(19) . . ?
C13 C12 B1 122.18(19) . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.3 . . ?
C2 C7 N1 109.63(18) . . ?
C2 C7 K1 73.02(12) . . ?
N1 C7 K1 84.20(11) . . ?
C2 C7 K1 70.16(12) . 2_646 ?
N1 C7 K1 91.27(12) . 2_646 ?
K1 C7 K1 138.83(8) . 2_646 ?
C2 C7 H7 125.2 . . ?
N1 C7 H7 125.2 . . ?
K1 C7 H7 109.9 . . ?
K1 C7 H7 106.0 2_646 . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.1 . . ?
N1 C8 C11 110.76(17) . . ?
N1 C8 C9 108.64(18) . . ?
C11 C8 C9 110.12(19) . . ?
N1 C8 C10 109.69(17) . . ?
C11 C8 C10 107.1(2) . . ?
C9 C8 C10 110.5(2) . . ?
C21 O1 C18 105.7(2) . . ?
C21 O1 K1 117.22(15) . . ?
C18 O1 K1 132.83(19) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 K1 107.56(15) . 2_646 ?
C2 C3 K1 56.81(11) . 2_646 ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.2 . . ?
K1 C3 H3 104.1 2_646 . ?
C6 C1 C2 118.30(18) . . ?
C6 C1 B1 134.64(19) . . ?
C2 C1 B1 106.97(17) . . ?
C6 C1 K1 109.70(13) . . ?
C2 C1 K1 70.24(11) . . ?
B1 C1 K1 82.02(11) . . ?
C6 C1 K1 110.38(13) . 2_646 ?
C2 C1 K1 65.16(11) . 2_646 ?
B1 C1 K1 90.28(12) . 2_646 ?
K1 C1 K1 130.07(7) . 2_646 ?
N1 B1 C1 103.67(17) . . ?
N1 B1 C12 130.59(18) . . ?
C1 B1 C12 125.25(18) . . ?
N1 B1 K1 75.23(11) . . ?
C1 B1 K1 69.89(11) . . ?
C12 B1 K1 112.83(12) . . ?
N1 B1 K1 72.31(10) . 2_646 ?
C1 B1 K1 63.85(11) . 2_646 ?
C12 B1 K1 132.61(13) . 2_646 ?
K1 B1 K1 113.31(6) . 2_646 ?
C8 C11 H11A 109.6 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 C20 104.3(2) . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19B 110.7 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 109.0 . . ?
C12 C17 C16 121.4(2) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C20 C19 103.5(2) . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20A 111.3 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 120.1 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 119.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C21 C20 104.5(2) . . ?
O1 C21 H21A 111.0 . . ?
C20 C21 H21A 110.6 . . ?
O1 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.4 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 120.0 . . ?
O1 C18 C19 107.6(2) . . ?
O1 C18 H18A 109.7 . . ?
C19 C18 H18A 109.8 . . ?
O1 C18 H18B 110.8 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 989939'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 B2 N2'
_chemical_formula_sum            'C34 H38 B2 N2'
_chemical_formula_weight         496.28

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.1810(5)
_cell_length_b                   11.8551(7)
_cell_length_c                   15.3890(9)
_cell_angle_alpha                106.546(5)
_cell_angle_beta                 95.863(5)
_cell_angle_gamma                95.354(6)
_cell_volume                     1411.47(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    28508
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.066
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.121
1 0 0 0.188
0 1 -1 0.060
0 -1 1 0.033
0 0 -1 0.117
0 1 1 0.087
0 -1 0 0.088
1 -1 -1 0.119


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_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 Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28469
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6450
_reflns_number_gt                4973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0325P)²+0.7710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6450
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.39992(15) 0.05470(11) 0.66043(8) 0.0185(3) Uani 1 1 d . . .
C7 C 0.56135(17) 0.11598(12) 0.71513(10) 0.0177(3) Uani 1 1 d . . .
H7 H 0.6334 0.1404 0.6749 0.021 Uiso 1 1 d R . .
C1 C 0.52130(18) -0.08320(13) 0.72516(10) 0.0204(3) Uani 1 1 d . . .
N2 N 0.54569(15) 0.34260(11) 0.78955(9) 0.0200(3) Uani 1 1 d . . .
C2 C 0.63335(18) 0.02064(13) 0.74881(10) 0.0191(3) Uani 1 1 d . . .
C10 C 0.15646(19) 0.16094(14) 0.64015(11) 0.0250(3) Uani 1 1 d . . .
H10A H 0.0857 0.0997 0.6526 0.030 Uiso 1 1 d R . .
H10B H 0.0952 0.1934 0.5985 0.030 Uiso 1 1 d R . .
H10C H 0.1959 0.2226 0.6962 0.030 Uiso 1 1 d R . .
C18 C 0.32329(19) 0.29771(14) 0.86759(10) 0.0216(3) Uani 1 1 d . . .
C24 C 0.55976(18) 0.22446(13) 0.80306(10) 0.0191(3) Uani 1 1 d . . .
H24 H 0.6639 0.2319 0.8431 0.023 Uiso 1 1 d R . .
C12 C 0.21190(19) -0.15676(13) 0.62404(10) 0.0205(3) Uani 1 1 d . . .
C30 C 0.2422(2) 0.52562(15) 0.75430(12) 0.0261(3) Uani 1 1 d . . .
H30 H 0.2296 0.4664 0.6986 0.031 Uiso 1 1 d R . .
C8 C 0.30378(18) 0.10864(13) 0.59745(10) 0.0202(3) Uani 1 1 d . . .
B1 B 0.3683(2) -0.06134(15) 0.66676(12) 0.0200(3) Uani 1 1 d . . .
C20 C 0.3852(2) 0.11258(14) 0.89319(11) 0.0259(3) Uani 1 1 d . . .
H20 H 0.4504 0.0512 0.8859 0.031 Uiso 1 1 d R . .
C19 C 0.42064(19) 0.20515(13) 0.85658(10) 0.0210(3) Uani 1 1 d . . .
C23 C 0.1870(2) 0.29668(15) 0.91529(11) 0.0272(4) Uani 1 1 d . . .
H23 H 0.1209 0.3576 0.9226 0.033 Uiso 1 1 d R . .
C21 C 0.2501(2) 0.11399(16) 0.94085(12) 0.0309(4) Uani 1 1 d . . .
H21 H 0.2255 0.0530 0.9662 0.037 Uiso 1 1 d R . .
C5 C 0.7076(2) -0.16543(15) 0.81458(12) 0.0287(4) Uani 1 1 d . . .
H5 H 0.7327 -0.2271 0.8377 0.034 Uiso 1 1 d R . .
C31 C 0.1666(2) 0.62668(16) 0.76025(13) 0.0304(4) Uani 1 1 d . . .
H31 H 0.1028 0.6342 0.7091 0.037 Uiso 1 1 d R . .
C16 C -0.0796(2) -0.22739(16) 0.61586(13) 0.0299(4) Uani 1 1 d . . .
H16 H -0.1810 -0.2163 0.6372 0.036 Uiso 1 1 d R . .
C29 C 0.33734(19) 0.51038(14) 0.82994(11) 0.0229(3) Uani 1 1 d . . .
C34 C 0.3531(2) 0.60206(15) 0.91179(12) 0.0323(4) Uani 1 1 d . . .
H34 H 0.4148 0.5944 0.9635 0.039 Uiso 1 1 d R . .
B2 B 0.4061(2) 0.38977(15) 0.82594(12) 0.0213(4) Uani 1 1 d . . .
C9 C 0.2393(2) 0.01388(14) 0.50607(11) 0.0252(3) Uani 1 1 d . . .
H9A H 0.3303 -0.0228 0.4805 0.030 Uiso 1 1 d R . .
H9B H 0.1862 0.0504 0.4645 0.030 Uiso 1 1 d R . .
H9C H 0.1610 -0.0451 0.5161 0.030 Uiso 1 1 d R . .
C25 C 0.69957(19) 0.41311(13) 0.77716(11) 0.0237(3) Uani 1 1 d . . .
C6 C 0.5595(2) -0.17672(14) 0.75845(11) 0.0250(3) Uani 1 1 d . . .
H6 H 0.4860 -0.2463 0.7431 0.030 Uiso 1 1 d R . .
C3 C 0.78314(19) 0.03152(14) 0.80373(11) 0.0227(3) Uani 1 1 d . . .
H3 H 0.8581 0.1003 0.8183 0.027 Uiso 1 1 d R . .
C13 C 0.2242(2) -0.26214(14) 0.55667(11) 0.0261(3) Uani 1 1 d . . .
H13 H 0.3268 -0.2766 0.5381 0.031 Uiso 1 1 d R . .
C14 C 0.0868(2) -0.34591(15) 0.51703(12) 0.0322(4) Uani 1 1 d . . .
H14 H 0.0971 -0.4139 0.4705 0.039 Uiso 1 1 d R . .
C17 C 0.05752(19) -0.14264(14) 0.65371(11) 0.0246(3) Uani 1 1 d . . .
H17 H 0.0462 -0.0749 0.7001 0.030 Uiso 1 1 d R . .
C15 C -0.0650(2) -0.32790(16) 0.54658(13) 0.0329(4) Uani 1 1 d . . .
H15 H -0.1574 -0.3836 0.5198 0.039 Uiso 1 1 d R . .
C4 C 0.8187(2) -0.06241(15) 0.83641(11) 0.0270(4) Uani 1 1 d . . .
H4 H 0.9183 -0.0562 0.8735 0.032 Uiso 1 1 d R . .
C22 C 0.1509(2) 0.20437(16) 0.95151(12) 0.0309(4) Uani 1 1 d . . .
H22 H 0.0601 0.2030 0.9831 0.037 Uiso 1 1 d R . .
C11 C 0.4134(2) 0.20491(14) 0.57485(11) 0.0256(3) Uani 1 1 d . . .
H11A H 0.4540 0.2678 0.6300 0.031 Uiso 1 1 d R . .
H11B H 0.3499 0.2357 0.5329 0.031 Uiso 1 1 d R . .
H11C H 0.5052 0.1717 0.5475 0.031 Uiso 1 1 d R . .
C26 C 0.8205(2) 0.33657(14) 0.72597(12) 0.0274(4) Uani 1 1 d . . .
H26A H 0.8508 0.2808 0.7575 0.033 Uiso 1 1 d R . .
H26B H 0.9180 0.3866 0.7233 0.033 Uiso 1 1 d R . .
H26C H 0.7688 0.2944 0.6650 0.033 Uiso 1 1 d R . .
C32 C 0.1854(2) 0.71646(16) 0.84188(14) 0.0343(4) Uani 1 1 d . . .
H32 H 0.1352 0.7846 0.8458 0.041 Uiso 1 1 d R . .
C28 C 0.6547(2) 0.49896(15) 0.72401(14) 0.0334(4) Uani 1 1 d . . .
H28A H 0.5929 0.4554 0.6657 0.040 Uiso 1 1 d R . .
H28B H 0.7542 0.5413 0.7149 0.040 Uiso 1 1 d R . .
H28C H 0.5887 0.5542 0.7579 0.040 Uiso 1 1 d R . .
C33 C 0.2796(2) 0.70448(16) 0.91798(14) 0.0381(4) Uani 1 1 d . . .
H33 H 0.2934 0.7648 0.9732 0.046 Uiso 1 1 d R . .
C27 C 0.7881(2) 0.48327(16) 0.87262(12) 0.0342(4) Uani 1 1 d . . .
H27A H 0.7177 0.5374 0.9036 0.041 Uiso 1 1 d R . .
H27B H 0.8892 0.5270 0.8669 0.041 Uiso 1 1 d R . .
H27C H 0.8127 0.4295 0.9070 0.041 Uiso 1 1 d 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 B1 1.409(2) . ?
N1 C7 1.4920(18) . ?
N1 C8 1.5027(19) . ?
C7 C2 1.513(2) . ?
C7 C24 1.581(2) . ?
C7 H7 0.9799 . ?
C1 C6 1.395(2) . ?
C1 C2 1.398(2) . ?
C1 B1 1.551(2) . ?
N2 B2 1.415(2) . ?
N2 C24 1.4863(19) . ?
N2 C25 1.504(2) . ?
C2 C3 1.389(2) . ?
C10 C8 1.529(2) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 C19 1.397(2) . ?
C18 C23 1.397(2) . ?
C18 B2 1.552(2) . ?
C24 C19 1.509(2) . ?
C24 H24 0.9800 . ?
C12 C17 1.395(2) . ?
C12 C13 1.397(2) . ?
C12 B1 1.576(2) . ?
C30 C31 1.383(2) . ?
C30 C29 1.398(2) . ?
C30 H30 0.9300 . ?
C8 C11 1.525(2) . ?
C8 C9 1.535(2) . ?
C20 C21 1.386(2) . ?
C20 C19 1.390(2) . ?
C20 H20 0.9300 . ?
C23 C22 1.384(3) . ?
C23 H23 0.9301 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9299 . ?
C5 C6 1.386(2) . ?
C5 C4 1.388(2) . ?
C5 H5 0.9300 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9300 . ?
C16 C15 1.378(3) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C29 C34 1.395(2) . ?
C29 B2 1.572(2) . ?
C34 C33 1.388(2) . ?
C34 H34 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9601 . ?
C25 C28 1.524(2) . ?
C25 C26 1.531(2) . ?
C25 C27 1.532(2) . ?
C6 H6 0.9301 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9301 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9301 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9599 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9599 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C7 111.01(12) . . ?
B1 N1 C8 126.91(12) . . ?
C7 N1 C8 121.46(11) . . ?
N1 C7 C2 103.73(11) . . ?
N1 C7 C24 118.58(12) . . ?
C2 C7 C24 106.19(12) . . ?
N1 C7 H7 109.3 . . ?
C2 C7 H7 109.3 . . ?
C24 C7 H7 109.3 . . ?
C6 C1 C2 119.40(14) . . ?
C6 C1 B1 134.03(14) . . ?
C2 C1 B1 106.49(13) . . ?
B2 N2 C24 110.76(13) . . ?
B2 N2 C25 125.99(13) . . ?
C24 N2 C25 118.29(12) . . ?
C3 C2 C1 121.12(14) . . ?
C3 C2 C7 127.30(14) . . ?
C1 C2 C7 111.31(13) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C18 C23 119.54(15) . . ?
C19 C18 B2 107.31(14) . . ?
C23 C18 B2 132.98(15) . . ?
N2 C24 C19 104.75(12) . . ?
N2 C24 C7 117.60(12) . . ?
C19 C24 C7 112.58(12) . . ?
N2 C24 H24 107.1 . . ?
C19 C24 H24 107.1 . . ?
C7 C24 H24 107.1 . . ?
C17 C12 C13 116.99(14) . . ?
C17 C12 B1 122.05(14) . . ?
C13 C12 B1 120.92(14) . . ?
C31 C30 C29 121.66(16) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.1 . . ?
N1 C8 C11 111.26(12) . . ?
N1 C8 C10 110.64(12) . . ?
C11 C8 C10 109.54(13) . . ?
N1 C8 C9 110.01(12) . . ?
C11 C8 C9 106.38(13) . . ?
C10 C8 C9 108.89(13) . . ?
N1 B1 C1 107.17(13) . . ?
N1 B1 C12 129.14(14) . . ?
C1 B1 C12 123.69(14) . . ?
C21 C20 C19 118.33(16) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.9 . . ?
C20 C19 C18 121.07(15) . . ?
C20 C19 C24 128.53(14) . . ?
C18 C19 C24 110.40(13) . . ?
C22 C23 C18 119.55(16) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.2 . . ?
C20 C21 C22 121.40(16) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C6 C5 C4 120.29(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.8 . . ?
C32 C31 C30 120.22(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.9 . . ?
C15 C16 C17 119.86(16) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C34 C29 C30 116.91(15) . . ?
C34 C29 B2 121.27(14) . . ?
C30 C29 B2 121.45(14) . . ?
C33 C34 C29 121.76(16) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.0 . . ?
N2 B2 C18 106.58(14) . . ?
N2 B2 C29 130.99(15) . . ?
C18 B2 C29 122.42(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C25 C28 110.46(13) . . ?
N2 C25 C26 113.71(12) . . ?
C28 C25 C26 107.40(14) . . ?
N2 C25 C27 107.50(13) . . ?
C28 C25 C27 109.45(14) . . ?
C26 C25 C27 108.26(14) . . ?
C5 C6 C1 119.65(15) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C4 C3 C2 118.60(15) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C14 C13 C12 121.57(16) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 119.86(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C17 C12 121.67(16) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C16 C15 C14 119.94(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C3 C4 C5 120.92(15) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C23 C22 C21 120.10(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 120.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C32 C33 119.60(16) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C33 C34 119.84(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 989940'
