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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H38 B9 N4 Ta'
_chemical_formula_weight         516.70

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'
Ta Ta -0.7052 6.5227 '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                   11.0800(8)
_cell_length_b                   16.5890(12)
_cell_length_c                   12.2139(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3770(10)
_cell_angle_gamma                90.00
_cell_volume                     2226.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    464
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_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    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1914
_exptl_absorpt_correction_T_max  0.3188
_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            17300
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4024
_reflns_number_gt                3511
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0137P)²+4.6795P] 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         4024
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
Ta1 Ta 0.499550(13) 0.240447(8) 0.127429(12) 0.02766(6) Uani 1 1 d . . .
C1 C 0.3678(3) 0.3708(2) 0.1582(3) 0.0283(7) Uani 1 1 d . . .
C2 C 0.4837(3) 0.3932(2) 0.1011(3) 0.0298(8) Uani 1 1 d . . .
H2 H 0.4707 0.3958 0.0104 0.036 Uiso 1 1 calc R . .
C11 C 0.2485(3) 0.3608(2) 0.0798(3) 0.0329(8) Uani 1 1 d . . .
H11A H 0.2553 0.3903 0.0123 0.039 Uiso 1 1 calc R . .
H11B H 0.2380 0.3043 0.0607 0.039 Uiso 1 1 calc R . .
C12 C 0.1353(3) 0.3901(2) 0.1274(3) 0.0365(8) Uani 1 1 d . . .
H12A H 0.1262 0.3593 0.1933 0.044 Uiso 1 1 calc R . .
H12B H 0.1465 0.4462 0.1488 0.044 Uiso 1 1 calc R . .
C13 C -0.0712(4) 0.4328(3) 0.0849(4) 0.0575(12) Uani 1 1 d . . .
H13A H -0.1439 0.4276 0.0334 0.086 Uiso 1 1 calc R . .
H13B H -0.0453 0.4881 0.0879 0.086 Uiso 1 1 calc R . .
H13C H -0.0875 0.4160 0.1568 0.086 Uiso 1 1 calc R . .
C14 C -0.0168(4) 0.2993(3) 0.0399(4) 0.0593(12) Uani 1 1 d . . .
H14A H -0.0892 0.2961 -0.0123 0.089 Uiso 1 1 calc R . .
H14B H -0.0340 0.2804 0.1105 0.089 Uiso 1 1 calc R . .
H14C H 0.0457 0.2665 0.0150 0.089 Uiso 1 1 calc R . .
C15 C 0.2488(4) 0.1652(3) 0.1801(4) 0.0583(12) Uani 1 1 d . . .
H15A H 0.1908 0.1421 0.1237 0.087 Uiso 1 1 calc R . .
H15B H 0.2281 0.2205 0.1912 0.087 Uiso 1 1 calc R . .
H15C H 0.2476 0.1359 0.2477 0.087 Uiso 1 1 calc R . .
C16 C 0.3923(5) 0.0741(3) 0.1233(5) 0.0687(15) Uani 1 1 d . . .
H16A H 0.3976 0.0441 0.1909 0.103 Uiso 1 1 calc R . .
H16B H 0.4669 0.0685 0.0918 0.103 Uiso 1 1 calc R . .
H16C H 0.3261 0.0538 0.0723 0.103 Uiso 1 1 calc R . .
C17 C 0.5576(5) 0.2997(3) -0.1028(4) 0.0529(11) Uani 1 1 d . . .
H17A H 0.6081 0.2680 -0.1444 0.079 Uiso 1 1 calc R . .
H17B H 0.6073 0.3368 -0.0565 0.079 Uiso 1 1 calc R . .
H17C H 0.4996 0.3292 -0.1526 0.079 Uiso 1 1 calc R . .
C18 C 0.4247(5) 0.1874(3) -0.1058(4) 0.0637(14) Uani 1 1 d . . .
H18A H 0.4322 0.1996 -0.1815 0.096 Uiso 1 1 calc R . .
H18B H 0.3405 0.1892 -0.0948 0.096 Uiso 1 1 calc R . .
H18C H 0.4566 0.1345 -0.0882 0.096 Uiso 1 1 calc R . .
C19 C 0.6663(5) 0.1233(3) 0.2547(4) 0.0661(14) Uani 1 1 d . . .
H19A H 0.7347 0.0885 0.2504 0.099 Uiso 1 1 calc R . .
H19B H 0.5978 0.0918 0.2705 0.099 Uiso 1 1 calc R . .
H19C H 0.6864 0.1621 0.3124 0.099 Uiso 1 1 calc R . .
C20 C 0.7229(5) 0.1454(3) 0.0726(5) 0.0719(16) Uani 1 1 d . . .
H20A H 0.7794 0.1058 0.1056 0.108 Uiso 1 1 calc R . .
H20B H 0.7662 0.1932 0.0566 0.108 Uiso 1 1 calc R . .
H20C H 0.6801 0.1243 0.0054 0.108 Uiso 1 1 calc R . .
N1 N 0.0242(3) 0.3825(2) 0.0496(3) 0.0419(8) Uani 1 1 d . . .
N2 N 0.3710(3) 0.1608(2) 0.1460(3) 0.0425(8) Uani 1 1 d . . .
N3 N 0.4931(3) 0.24665(17) -0.0341(3) 0.0356(8) Uani 1 1 d . . .
N4 N 0.6355(3) 0.1651(2) 0.1493(3) 0.0423(8) Uani 1 1 d . . .
B3 B 0.6146(4) 0.3623(2) 0.1711(4) 0.0330(9) Uani 1 1 d . . .
H3 H 0.6957 0.3466 0.1322 0.040 Uiso 1 1 calc R . .
B4 B 0.5747(4) 0.3166(3) 0.2915(3) 0.0340(9) Uani 1 1 d . . .
H4 H 0.6272 0.2700 0.3408 0.041 Uiso 1 1 calc R . .
B5 B 0.4135(4) 0.3213(3) 0.2765(3) 0.0330(9) Uani 1 1 d . . .
H5 H 0.3543 0.2769 0.3102 0.040 Uiso 1 1 calc R . .
B6 B 0.4141(4) 0.4710(3) 0.1623(4) 0.0361(10) Uani 1 1 d . . .
H6 H 0.3618 0.5208 0.1197 0.043 Uiso 1 1 calc R . .
B7 B 0.5734(4) 0.4657(3) 0.1698(4) 0.0374(10) Uani 1 1 d . . .
H7 H 0.6250 0.5121 0.1312 0.045 Uiso 1 1 calc R . .
B8 B 0.6304(4) 0.4178(3) 0.2953(4) 0.0394(10) Uani 1 1 d . . .
H8 H 0.7197 0.4335 0.3404 0.047 Uiso 1 1 calc R . .
B9 B 0.5030(4) 0.3917(3) 0.3632(4) 0.0404(11) Uani 1 1 d . . .
H9 H 0.5084 0.3901 0.4538 0.048 Uiso 1 1 calc R . .
B10 B 0.3699(4) 0.4248(3) 0.2800(3) 0.0366(10) Uani 1 1 d . . .
H10 H 0.2883 0.4443 0.3155 0.044 Uiso 1 1 calc R . .
B11 B 0.5040(4) 0.4849(3) 0.2897(4) 0.0412(11) Uani 1 1 d . . .
H11 H 0.5111 0.5436 0.3318 0.049 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
Ta1 N4 1.949(3) . ?
Ta1 N3 1.968(3) . ?
Ta1 N2 1.978(3) . ?
Ta1 B3 2.413(4) . ?
Ta1 B4 2.424(4) . ?
Ta1 B5 2.543(4) . ?
Ta1 C2 2.557(3) . ?
Ta1 C1 2.662(3) . ?
C1 C11 1.539(5) . ?
C1 C2 1.582(5) . ?
C1 B5 1.682(5) . ?
C1 B10 1.734(5) . ?
C1 B6 1.739(5) . ?
C2 B3 1.666(5) . ?
C2 B7 1.710(5) . ?
C2 B6 1.723(5) . ?
C11 C12 1.527(5) . ?
C12 N1 1.461(5) . ?
C13 N1 1.455(5) . ?
C14 N1 1.453(6) . ?
C15 N2 1.468(5) . ?
C16 N2 1.488(5) . ?
C17 N3 1.464(5) . ?
C18 N3 1.462(5) . ?
C19 N4 1.464(6) . ?
C20 N4 1.468(6) . ?
B3 B4 1.762(6) . ?
B3 B8 1.764(6) . ?
B3 B7 1.774(6) . ?
B4 B9 1.769(6) . ?
B4 B5 1.773(6) . ?
B4 B8 1.787(6) . ?
B5 B10 1.786(6) . ?
B5 B9 1.789(6) . ?
B6 B11 1.752(6) . ?
B6 B7 1.758(6) . ?
B6 B10 1.753(6) . ?
B7 B11 1.768(7) . ?
B7 B8 1.770(6) . ?
B8 B9 1.780(7) . ?
B8 B11 1.783(6) . ?
B9 B10 1.768(6) . ?
B9 B11 1.788(7) . ?
B10 B11 1.781(7) . ?

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
N4 Ta1 N3 95.65(14) . . ?
N4 Ta1 N2 96.39(15) . . ?
N3 Ta1 N2 102.49(14) . . ?
N4 Ta1 B3 97.46(15) . . ?
N3 Ta1 B3 97.33(14) . . ?
N2 Ta1 B3 154.50(15) . . ?
N4 Ta1 B4 92.49(15) . . ?
N3 Ta1 B4 140.00(13) . . ?
N2 Ta1 B4 115.42(14) . . ?
B3 Ta1 B4 42.72(14) . . ?
N4 Ta1 B5 126.46(14) . . ?
N3 Ta1 B5 136.19(13) . . ?
N2 Ta1 B5 85.90(14) . . ?
B3 Ta1 B5 68.66(15) . . ?
B4 Ta1 B5 41.74(14) . . ?
N4 Ta1 C2 133.77(13) . . ?
N3 Ta1 C2 80.16(12) . . ?
N2 Ta1 C2 129.63(13) . . ?
B3 Ta1 C2 39.04(12) . . ?
B4 Ta1 C2 66.32(13) . . ?
B5 Ta1 C2 62.72(13) . . ?
N4 Ta1 C1 158.36(13) . . ?
N3 Ta1 C1 98.58(12) . . ?
N2 Ta1 C1 96.34(13) . . ?
B3 Ta1 C1 64.66(13) . . ?
B4 Ta1 C1 66.20(13) . . ?
B5 Ta1 C1 37.63(12) . . ?
C2 Ta1 C1 35.22(11) . . ?
C11 C1 C2 115.6(3) . . ?
C11 C1 B5 128.5(3) . . ?
C2 C1 B5 108.7(3) . . ?
C11 C1 B10 120.3(3) . . ?
C2 C1 B10 109.5(3) . . ?
B5 C1 B10 63.0(2) . . ?
C11 C1 B6 110.3(3) . . ?
C2 C1 B6 62.3(2) . . ?
B5 C1 B6 112.8(3) . . ?
B10 C1 B6 60.7(2) . . ?
C11 C1 Ta1 105.5(2) . . ?
C2 C1 Ta1 68.75(17) . . ?
B5 C1 Ta1 67.34(18) . . ?
B10 C1 Ta1 126.4(2) . . ?
B6 C1 Ta1 128.0(2) . . ?
C1 C2 B3 113.9(3) . . ?
C1 C2 B7 113.7(3) . . ?
B3 C2 B7 63.4(2) . . ?
C1 C2 B6 63.3(2) . . ?
B3 C2 B6 114.6(3) . . ?
B7 C2 B6 61.6(2) . . ?
C1 C2 Ta1 76.02(18) . . ?
B3 C2 Ta1 65.82(18) . . ?
B7 C2 Ta1 127.6(2) . . ?
B6 C2 Ta1 135.7(2) . . ?
C12 C11 C1 114.3(3) . . ?
N1 C12 C11 112.9(3) . . ?
C14 N1 C13 109.7(3) . . ?
C14 N1 C12 111.3(3) . . ?
C13 N1 C12 109.9(3) . . ?
C15 N2 C16 106.0(3) . . ?
C15 N2 Ta1 134.7(3) . . ?
C16 N2 Ta1 119.3(3) . . ?
C18 N3 C17 108.4(3) . . ?
C18 N3 Ta1 121.0(3) . . ?
C17 N3 Ta1 130.4(3) . . ?
C19 N4 C20 110.9(4) . . ?
C19 N4 Ta1 120.9(3) . . ?
C20 N4 Ta1 128.1(3) . . ?
C2 B3 B4 105.4(3) . . ?
C2 B3 B8 105.4(3) . . ?
B4 B3 B8 60.9(3) . . ?
C2 B3 B7 59.5(2) . . ?
B4 B3 B7 109.4(3) . . ?
B8 B3 B7 60.0(2) . . ?
C2 B3 Ta1 75.14(19) . . ?
B4 B3 Ta1 68.97(19) . . ?
B8 B3 Ta1 128.2(3) . . ?
B7 B3 Ta1 132.8(3) . . ?
B3 B4 B9 106.7(3) . . ?
B3 B4 B5 104.6(3) . . ?
B9 B4 B5 60.7(2) . . ?
B3 B4 B8 59.6(2) . . ?
B9 B4 B8 60.1(3) . . ?
B5 B4 B8 107.5(3) . . ?
B3 B4 Ta1 68.31(19) . . ?
B9 B4 Ta1 130.4(3) . . ?
B5 B4 Ta1 72.71(19) . . ?
B8 B4 Ta1 126.3(3) . . ?
C1 B5 B4 107.4(3) . . ?
C1 B5 B10 59.9(2) . . ?
B4 B5 B10 108.2(3) . . ?
C1 B5 B9 105.8(3) . . ?
B4 B5 B9 59.5(2) . . ?
B10 B5 B9 59.3(2) . . ?
C1 B5 Ta1 75.03(18) . . ?
B4 B5 Ta1 65.54(19) . . ?
B10 B5 Ta1 130.7(2) . . ?
B9 B5 Ta1 122.5(3) . . ?
C2 B6 C1 54.4(2) . . ?
C2 B6 B11 104.4(3) . . ?
C1 B6 B11 106.5(3) . . ?
C2 B6 B7 58.9(2) . . ?
C1 B6 B7 104.2(3) . . ?
B11 B6 B7 60.5(3) . . ?
C2 B6 B10 102.4(3) . . ?
C1 B6 B10 59.5(2) . . ?
B11 B6 B10 61.1(3) . . ?
B7 B6 B10 108.7(3) . . ?
C2 B7 B6 59.6(2) . . ?
C2 B7 B11 104.2(3) . . ?
B6 B7 B11 59.6(3) . . ?
C2 B7 B8 103.2(3) . . ?
B6 B7 B8 108.2(3) . . ?
B11 B7 B8 60.5(3) . . ?
C2 B7 B3 57.1(2) . . ?
B6 B7 B3 107.7(3) . . ?
B11 B7 B3 107.8(3) . . ?
B8 B7 B3 59.7(2) . . ?
B3 B8 B7 60.3(2) . . ?
B3 B8 B9 106.1(3) . . ?
B7 B8 B9 107.3(3) . . ?
B3 B8 B11 107.6(3) . . ?
B7 B8 B11 59.7(3) . . ?
B9 B8 B11 60.3(3) . . ?
B3 B8 B4 59.5(2) . . ?
B7 B8 B4 108.4(3) . . ?
B9 B8 B4 59.5(3) . . ?
B11 B8 B4 108.6(3) . . ?
B10 B9 B4 109.2(3) . . ?
B10 B9 B8 108.0(3) . . ?
B4 B9 B8 60.5(3) . . ?
B10 B9 B11 60.1(3) . . ?
B4 B9 B11 109.2(3) . . ?
B8 B9 B11 60.0(3) . . ?
B10 B9 B5 60.3(2) . . ?
B4 B9 B5 59.8(2) . . ?
B8 B9 B5 107.2(3) . . ?
B11 B9 B5 107.8(3) . . ?
C1 B10 B6 59.8(2) . . ?
C1 B10 B9 104.5(3) . . ?
B6 B10 B9 107.9(3) . . ?
C1 B10 B11 105.4(3) . . ?
B6 B10 B11 59.4(3) . . ?
B9 B10 B11 60.5(3) . . ?
C1 B10 B5 57.1(2) . . ?
B6 B10 B5 107.2(3) . . ?
B9 B10 B5 60.4(2) . . ?
B11 B10 B5 108.3(3) . . ?
B6 B11 B7 59.9(3) . . ?
B6 B11 B10 59.5(3) . . ?
B7 B11 B10 107.0(3) . . ?
B6 B11 B8 107.8(3) . . ?
B7 B11 B8 59.8(3) . . ?
B10 B11 B8 107.3(3) . . ?
B6 B11 B9 107.0(3) . . ?
B7 B11 B9 107.0(3) . . ?
B10 B11 B9 59.4(3) . . ?
B8 B11 B9 59.8(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         0.485
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 999578'
#######################################################################
#
#                 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_2.C6H6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H37 B9 N3 Ta'
_chemical_formula_weight         585.76

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'
Ta Ta -0.7052 6.5227 '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                   10.076(3)
_cell_length_b                   22.404(5)
_cell_length_c                   11.470(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.440(5)
_cell_angle_gamma                90.00
_cell_volume                     2589.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    144
_cell_measurement_theta_min      -14
_cell_measurement_theta_max      14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_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    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2247
_exptl_absorpt_correction_T_max  0.3615
_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 CCD DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11697
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4687
_reflns_number_gt                3679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0722P)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       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4687
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.009
_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
Ta1 Ta 0.50716(2) 0.169614(11) 0.492741(19) 0.03610(15) Uani 1 1 d . . .
N1 N 0.7478(6) 0.1599(3) 0.5054(6) 0.0575(15) Uani 1 1 d . . .
N2 N 0.5050(5) 0.2568(3) 0.5257(5) 0.0542(15) Uani 1 1 d . . .
N3 N 0.5383(5) 0.1495(2) 0.6919(4) 0.0420(12) Uani 1 1 d . . .
C1 C 0.5604(6) 0.1172(3) 0.3514(5) 0.0487(16) Uani 1 1 d . . .
C2 C 0.3565(6) 0.1067(3) 0.5138(5) 0.0466(15) Uani 1 1 d . . .
H2 H 0.3621 0.0903 0.6041 0.056 Uiso 1 1 calc R . .
C11 C 0.7008(8) 0.0938(4) 0.3412(8) 0.083(3) Uani 1 1 d . . .
H11A H 0.7489 0.1165 0.2832 0.100 Uiso 1 1 calc R . .
H11B H 0.6995 0.0522 0.3173 0.100 Uiso 1 1 calc R . .
C12 C 0.7750(9) 0.1004(4) 0.4718(12) 0.132(5) Uani 1 1 d . . .
H12A H 0.7383 0.0723 0.5271 0.158 Uiso 1 1 calc R . .
H12B H 0.8698 0.0937 0.4660 0.158 Uiso 1 1 calc R . .
C13 C 0.8100(9) 0.2051(6) 0.4231(10) 0.138(5) Uani 1 1 d . . .
H13A H 0.9043 0.1989 0.4209 0.207 Uiso 1 1 calc R . .
H13B H 0.7919 0.2447 0.4503 0.207 Uiso 1 1 calc R . .
H13C H 0.7733 0.2000 0.3463 0.207 Uiso 1 1 calc R . .
C14 C 0.8206(9) 0.1763(5) 0.6084(10) 0.123(5) Uani 1 1 d . . .
H14A H 0.8165 0.1445 0.6641 0.185 Uiso 1 1 calc R . .
H14B H 0.7825 0.2118 0.6413 0.185 Uiso 1 1 calc R . .
H14C H 0.9115 0.1838 0.5886 0.185 Uiso 1 1 calc R . .
C15 C 0.5631(10) 0.3042(4) 0.4510(8) 0.081(3) Uani 1 1 d . . .
H15A H 0.4936 0.3237 0.4080 0.122 Uiso 1 1 calc R . .
H15B H 0.6247 0.2865 0.3977 0.122 Uiso 1 1 calc R . .
H15C H 0.6085 0.3328 0.4991 0.122 Uiso 1 1 calc R . .
C16 C 0.3987(8) 0.2821(3) 0.5967(7) 0.071(2) Uani 1 1 d . . .
H16A H 0.4115 0.3244 0.6043 0.106 Uiso 1 1 calc R . .
H16B H 0.4003 0.2640 0.6726 0.106 Uiso 1 1 calc R . .
H16C H 0.3145 0.2745 0.5598 0.106 Uiso 1 1 calc R . .
C17 C 0.5446(7) 0.0929(3) 0.7327(6) 0.0542(18) Uani 1 1 d . . .
H17A H 0.5305 0.0621 0.6798 0.065 Uiso 1 1 calc R . .
C18 C 0.5697(8) 0.0781(3) 0.8447(7) 0.073(2) Uani 1 1 d . . .
H18A H 0.5768 0.0384 0.8673 0.087 Uiso 1 1 calc R . .
C19 C 0.5847(8) 0.1240(4) 0.9254(6) 0.072(2) Uani 1 1 d . . .
H19A H 0.5987 0.1155 1.0039 0.086 Uiso 1 1 calc R . .
C20 C 0.5786(7) 0.1815(3) 0.8878(6) 0.0603(19) Uani 1 1 d . . .
H20A H 0.5889 0.2127 0.9404 0.072 Uiso 1 1 calc R . .
C21 C 0.5573(6) 0.1929(3) 0.7730(5) 0.0484(16) Uani 1 1 d . . .
H21A H 0.5557 0.2325 0.7486 0.058 Uiso 1 1 calc R . .
C22 C 0.1170(8) 0.0631(3) 0.7424(7) 0.099(3) Uani 1 1 d G . .
H22 H 0.1070 0.0894 0.6802 0.119 Uiso 1 1 calc R . .
C23 C 0.2109(7) 0.0746(3) 0.8289(9) 0.103(3) Uani 1 1 d G . .
H23 H 0.2638 0.1086 0.8246 0.124 Uiso 1 1 calc R . .
C24 C 0.2260(7) 0.0353(4) 0.9219(7) 0.107(4) Uani 1 1 d G . .
H24 H 0.2888 0.0430 0.9797 0.129 Uiso 1 1 calc R . .
C25 C 0.1470(9) -0.0155(4) 0.9283(7) 0.121(5) Uani 1 1 d G . .
H25 H 0.1571 -0.0417 0.9905 0.145 Uiso 1 1 calc R . .
C26 C 0.0531(7) -0.0269(3) 0.8418(9) 0.109(4) Uani 1 1 d G . .
H26 H 0.0003 -0.0609 0.8461 0.131 Uiso 1 1 calc R . .
C27 C 0.0381(6) 0.0124(4) 0.7488(7) 0.097(3) Uani 1 1 d G . .
H27 H -0.0248 0.0047 0.6909 0.117 Uiso 1 1 calc R . .
B3 B 0.2642(8) 0.1622(4) 0.4651(8) 0.053(2) Uani 1 1 d . . .
H3 H 0.1970 0.1885 0.5203 0.063 Uiso 1 1 calc R . .
B4 B 0.3457(7) 0.1983(3) 0.3456(6) 0.0467(17) Uani 1 1 d . . .
H4 H 0.3307 0.2469 0.3428 0.056 Uiso 1 1 calc R . .
B5 B 0.4975(9) 0.1739(3) 0.2811(8) 0.055(2) Uani 1 1 d . . .
H5 H 0.5590 0.2069 0.2354 0.066 Uiso 1 1 calc R . .
B6 B 0.4312(8) 0.0705(3) 0.3973(7) 0.0507(19) Uani 1 1 d . . .
H6 H 0.4870 0.0349 0.4418 0.061 Uiso 1 1 calc R . .
B7 B 0.2439(8) 0.0855(4) 0.4207(7) 0.057(2) Uani 1 1 d . . .
H7 H 0.1663 0.0542 0.4486 0.069 Uiso 1 1 calc R . .
B8 B 0.2142(8) 0.1446(4) 0.3177(7) 0.056(2) Uani 1 1 d . . .
H8 H 0.1135 0.1558 0.2873 0.068 Uiso 1 1 calc R . .
B9 B 0.3418(9) 0.1501(4) 0.2185(7) 0.060(2) Uani 1 1 d . . .
H9 H 0.3148 0.1647 0.1299 0.072 Uiso 1 1 calc R . .
B10 B 0.4654(9) 0.0969(4) 0.2400(7) 0.057(2) Uani 1 1 d . . .
H10 H 0.5090 0.0718 0.1674 0.068 Uiso 1 1 calc R . .
B11 B 0.3018(8) 0.0805(3) 0.2750(7) 0.0527(19) Uani 1 1 d . . .
H11 H 0.2573 0.0440 0.2238 0.063 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
Ta1 N2 1.990(6) . ?
Ta1 C1 2.076(6) . ?
Ta1 C2 2.086(6) . ?
Ta1 N3 2.347(5) . ?
Ta1 B4 2.422(7) . ?
Ta1 B5 2.430(9) . ?
Ta1 N1 2.437(6) . ?
Ta1 B3 2.472(9) . ?
Ta1 B6 2.588(7) . ?
N1 C12 1.415(10) . ?
N1 C14 1.434(11) . ?
N1 C13 1.522(11) . ?
N2 C16 1.465(10) . ?
N2 C15 1.486(10) . ?
N3 C17 1.353(8) . ?
N3 C21 1.358(8) . ?
C1 C11 1.514(9) . ?
C1 B5 1.631(10) . ?
C1 B10 1.654(10) . ?
C1 B6 1.753(10) . ?
C2 B7 1.623(9) . ?
C2 B3 1.648(11) . ?
C2 B6 1.740(10) . ?
C11 C12 1.676(14) . ?
C17 C18 1.349(10) . ?
C18 C19 1.391(10) . ?
C19 C20 1.359(10) . ?
C20 C21 1.357(9) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
B3 B4 1.796(11) . ?
B3 B7 1.804(12) . ?
B3 B8 1.804(12) . ?
B4 B5 1.789(12) . ?
B4 B9 1.814(10) . ?
B4 B8 1.817(11) . ?
B5 B9 1.802(12) . ?
B5 B10 1.816(12) . ?
B6 B11 1.921(11) . ?
B6 B10 1.933(11) . ?
B6 B7 1.938(12) . ?
B7 B11 1.778(11) . ?
B7 B8 1.798(11) . ?
B8 B9 1.727(13) . ?
B8 B11 1.757(11) . ?
B9 B11 1.737(11) . ?
B9 B10 1.739(12) . ?
B10 B11 1.739(12) . ?

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
N2 Ta1 C1 135.0(3) . . ?
N2 Ta1 C2 129.2(2) . . ?
C1 Ta1 C2 84.3(3) . . ?
N2 Ta1 N3 90.3(2) . . ?
C1 Ta1 N3 128.2(2) . . ?
C2 Ta1 N3 81.4(2) . . ?
N2 Ta1 B4 82.2(2) . . ?
C1 Ta1 B4 77.4(2) . . ?
C2 Ta1 B4 77.0(2) . . ?
N3 Ta1 B4 144.4(2) . . ?
N2 Ta1 B5 98.6(2) . . ?
C1 Ta1 B5 41.5(3) . . ?
C2 Ta1 B5 96.8(3) . . ?
N3 Ta1 B5 169.6(2) . . ?
B4 Ta1 B5 43.3(3) . . ?
N2 Ta1 N1 95.1(2) . . ?
C1 Ta1 N1 74.5(2) . . ?
C2 Ta1 N1 131.1(2) . . ?
N3 Ta1 N1 78.4(2) . . ?
B4 Ta1 N1 136.7(2) . . ?
B5 Ta1 N1 95.5(3) . . ?
N2 Ta1 B3 94.5(3) . . ?
C1 Ta1 B3 97.1(3) . . ?
C2 Ta1 B3 41.3(3) . . ?
N3 Ta1 B3 103.7(2) . . ?
B4 Ta1 B3 43.0(3) . . ?
B5 Ta1 B3 81.0(3) . . ?
N1 Ta1 B3 170.2(3) . . ?
N2 Ta1 B6 156.7(2) . . ?
C1 Ta1 B6 42.4(3) . . ?
C2 Ta1 B6 42.0(3) . . ?
N3 Ta1 B6 106.5(2) . . ?
B4 Ta1 B6 74.8(2) . . ?
B5 Ta1 B6 66.6(3) . . ?
N1 Ta1 B6 103.8(2) . . ?
B3 Ta1 B6 66.4(3) . . ?
C12 N1 C14 111.6(8) . . ?
C12 N1 C13 112.0(9) . . ?
C14 N1 C13 97.4(7) . . ?
C12 N1 Ta1 105.2(5) . . ?
C14 N1 Ta1 121.9(5) . . ?
C13 N1 Ta1 108.6(5) . . ?
C16 N2 C15 109.7(6) . . ?
C16 N2 Ta1 119.6(5) . . ?
C15 N2 Ta1 125.9(6) . . ?
C17 N3 C21 115.3(6) . . ?
C17 N3 Ta1 121.5(4) . . ?
C21 N3 Ta1 123.1(4) . . ?
C11 C1 B5 126.2(7) . . ?
C11 C1 B10 112.4(6) . . ?
B5 C1 B10 67.1(5) . . ?
C11 C1 B6 120.9(6) . . ?
B5 C1 B6 109.1(5) . . ?
B10 C1 B6 69.1(4) . . ?
C11 C1 Ta1 120.3(5) . . ?
B5 C1 Ta1 81.0(4) . . ?
B10 C1 Ta1 127.4(5) . . ?
B6 C1 Ta1 84.6(4) . . ?
B7 C2 B3 66.9(5) . . ?
B7 C2 B6 70.3(5) . . ?
B3 C2 B6 109.8(5) . . ?
B7 C2 Ta1 128.8(4) . . ?
B3 C2 Ta1 82.0(4) . . ?
B6 C2 Ta1 84.6(4) . . ?
C1 C11 C12 108.1(6) . . ?
N1 C12 C11 104.0(8) . . ?
C18 C17 N3 124.6(7) . . ?
C17 C18 C19 118.1(7) . . ?
C20 C19 C18 118.9(7) . . ?
C21 C20 C19 119.6(7) . . ?
C20 C21 N3 123.4(7) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C2 B3 B4 109.7(6) . . ?
C2 B3 B7 55.9(4) . . ?
B4 B3 B7 105.3(6) . . ?
C2 B3 B8 107.7(6) . . ?
B4 B3 B8 60.6(5) . . ?
B7 B3 B8 59.8(5) . . ?
C2 B3 Ta1 56.7(3) . . ?
B4 B3 Ta1 67.0(3) . . ?
B7 B3 Ta1 102.1(5) . . ?
B8 B3 Ta1 113.8(5) . . ?
B5 B4 B3 125.2(6) . . ?
B5 B4 B9 60.0(5) . . ?
B3 B4 B9 109.8(5) . . ?
B5 B4 B8 110.5(5) . . ?
B3 B4 B8 59.9(5) . . ?
B9 B4 B8 56.8(4) . . ?
B5 B4 Ta1 68.6(4) . . ?
B3 B4 Ta1 70.0(4) . . ?
B9 B4 Ta1 114.4(4) . . ?
B8 B4 Ta1 115.6(4) . . ?
C1 B5 B4 111.3(6) . . ?
C1 B5 B9 107.5(6) . . ?
B4 B5 B9 60.7(5) . . ?
C1 B5 B10 57.0(4) . . ?
B4 B5 B10 104.2(6) . . ?
B9 B5 B10 57.5(5) . . ?
C1 B5 Ta1 57.5(3) . . ?
B4 B5 Ta1 68.1(4) . . ?
B9 B5 Ta1 114.5(5) . . ?
B10 B5 Ta1 103.2(4) . . ?
C2 B6 C1 106.2(5) . . ?
C2 B6 B11 102.2(5) . . ?
C1 B6 B11 102.3(5) . . ?
C2 B6 B10 131.0(5) . . ?
C1 B6 B10 53.1(4) . . ?
B11 B6 B10 53.7(4) . . ?
C2 B6 B7 52.0(4) . . ?
C1 B6 B7 131.7(5) . . ?
B11 B6 B7 54.9(4) . . ?
B10 B6 B7 104.9(5) . . ?
C2 B6 Ta1 53.4(3) . . ?
C1 B6 Ta1 53.0(3) . . ?
B11 B6 Ta1 114.0(4) . . ?
B10 B6 Ta1 94.5(4) . . ?
B7 B6 Ta1 94.5(4) . . ?
C2 B7 B11 113.9(6) . . ?
C2 B7 B8 109.2(5) . . ?
B11 B7 B8 58.9(4) . . ?
C2 B7 B3 57.2(4) . . ?
B11 B7 B3 106.8(6) . . ?
B8 B7 B3 60.1(5) . . ?
C2 B7 B6 57.7(4) . . ?
B11 B7 B6 62.1(4) . . ?
B8 B7 B6 101.2(5) . . ?
B3 B7 B6 95.5(5) . . ?
B9 B8 B11 59.8(5) . . ?
B9 B8 B7 111.4(6) . . ?
B11 B8 B7 60.0(4) . . ?
B9 B8 B3 113.5(6) . . ?
B11 B8 B3 107.7(5) . . ?
B7 B8 B3 60.1(5) . . ?
B9 B8 B4 61.5(5) . . ?
B11 B8 B4 102.9(6) . . ?
B7 B8 B4 104.7(5) . . ?
B3 B8 B4 59.5(4) . . ?
B8 B9 B11 61.0(5) . . ?
B8 B9 B10 113.2(6) . . ?
B11 B9 B10 60.0(5) . . ?
B8 B9 B5 114.1(6) . . ?
B11 B9 B5 108.7(5) . . ?
B10 B9 B5 61.7(5) . . ?
B8 B9 B4 61.7(5) . . ?
B11 B9 B4 103.8(5) . . ?
B10 B9 B4 106.4(5) . . ?
B5 B9 B4 59.3(4) . . ?
C1 B10 B9 109.4(6) . . ?
C1 B10 B11 115.0(6) . . ?
B9 B10 B11 59.9(5) . . ?
C1 B10 B5 55.8(4) . . ?
B9 B10 B5 60.8(5) . . ?
B11 B10 B5 108.0(6) . . ?
C1 B10 B6 57.9(4) . . ?
B9 B10 B6 102.1(6) . . ?
B11 B10 B6 62.8(4) . . ?
B5 B10 B6 94.6(5) . . ?
B9 B11 B10 60.0(5) . . ?
B9 B11 B8 59.2(5) . . ?
B10 B11 B8 111.7(6) . . ?
B9 B11 B7 111.8(6) . . ?
B10 B11 B7 121.5(6) . . ?
B8 B11 B7 61.1(5) . . ?
B9 B11 B6 102.6(5) . . ?
B10 B11 B6 63.5(4) . . ?
B8 B11 B6 103.3(5) . . ?
B7 B11 B6 63.0(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.179
_database_code_depnum_ccdc_archive 'CCDC 999579'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H41 B9 N O2 Ta'
_chemical_formula_weight         593.77

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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   9.5075(6)
_cell_length_b                   14.0259(10)
_cell_length_c                   21.3447(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6540(10)
_cell_angle_gamma                90.00
_cell_volume                     2827.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    325
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_T_max  0.6786
_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            21995
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5123
_reflns_number_gt                4289
_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)+(0.1578P)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         5123
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.57942(3) 0.05998(2) 0.831312(14) 0.0275(2) Uani 1 1 d . . .
N1 N 0.6702(7) 0.1759(5) 0.8834(3) 0.0327(15) Uani 1 1 d . . .
O1 O 0.7864(7) 0.0597(4) 0.7843(3) 0.0409(16) Uani 1 1 d . . .
O2 O 0.5544(7) 0.1537(5) 0.7391(3) 0.0464(15) Uani 1 1 d . . .
C1 C 0.5344(9) -0.0131(6) 0.9115(4) 0.0356(19) Uani 1 1 d . . .
H1 H 0.5511 0.0362 0.9517 0.043 Uiso 1 1 calc R . .
C2 C 0.3706(9) 0.0148(7) 0.7979(5) 0.044(2) Uani 1 1 d . . .
H2 H 0.3093 0.0780 0.7808 0.053 Uiso 1 1 calc R . .
C11 C 0.4285(9) 0.1937(7) 0.8681(5) 0.046(2) Uani 1 1 d . . .
H11A H 0.3521 0.2161 0.8376 0.056 Uiso 1 1 calc R . .
H11B H 0.4004 0.1867 0.9101 0.056 Uiso 1 1 calc R . .
C12 C 0.5585(9) 0.2349(6) 0.8647(4) 0.0355(19) Uani 1 1 d . . .
C13 C 0.5727(9) 0.3320(8) 0.8352(5) 0.055(3) Uani 1 1 d . . .
H13A H 0.5559 0.3806 0.8651 0.082 Uiso 1 1 calc R . .
H13B H 0.5048 0.3379 0.7985 0.082 Uiso 1 1 calc R . .
H13C H 0.6665 0.3391 0.8234 0.082 Uiso 1 1 calc R . .
C14 C 0.8050(8) 0.2083(6) 0.9177(4) 0.0337(18) Uani 1 1 d . . .
C15 C 0.7773(10) 0.2793(8) 0.9705(5) 0.048(2) Uani 1 1 d . . .
H15A H 0.7329 0.3364 0.9517 0.057 Uiso 1 1 calc R . .
H15B H 0.7126 0.2506 0.9970 0.057 Uiso 1 1 calc R . .
C16 C 0.9080(9) 0.2556(7) 0.8775(4) 0.042(2) Uani 1 1 d . . .
H16A H 0.8646 0.3123 0.8577 0.051 Uiso 1 1 calc R . .
H16B H 0.9286 0.2121 0.8444 0.051 Uiso 1 1 calc R . .
C17 C 0.8731(9) 0.1221(7) 0.9510(4) 0.042(2) Uani 1 1 d . . .
H17A H 0.8912 0.0745 0.9199 0.051 Uiso 1 1 calc R . .
H17B H 0.8084 0.0947 0.9779 0.051 Uiso 1 1 calc R . .
C18 C 0.9140(11) 0.3061(9) 1.0106(6) 0.063(3) Uani 1 1 d . . .
H18A H 0.8926 0.3509 1.0435 0.075 Uiso 1 1 calc R . .
C19 C 1.0121(13) 0.3523(9) 0.9708(6) 0.067(3) Uani 1 1 d . . .
H19A H 1.0990 0.3699 0.9965 0.080 Uiso 1 1 calc R . .
H19B H 0.9691 0.4099 0.9521 0.080 Uiso 1 1 calc R . .
C20 C 1.0459(10) 0.2828(9) 0.9178(6) 0.060(3) Uani 1 1 d . . .
H20A H 1.1110 0.3131 0.8915 0.072 Uiso 1 1 calc R . .
C21 C 1.1141(10) 0.1949(9) 0.9494(5) 0.060(3) Uani 1 1 d . . .
H21A H 1.2011 0.2126 0.9750 0.073 Uiso 1 1 calc R . .
H21B H 1.1375 0.1501 0.9175 0.073 Uiso 1 1 calc R . .
C22 C 1.0127(9) 0.1476(7) 0.9909(5) 0.044(2) Uani 1 1 d . . .
H22A H 1.0563 0.0897 1.0101 0.052 Uiso 1 1 calc R . .
C23 C 0.9824(11) 0.2165(9) 1.0420(5) 0.058(3) Uani 1 1 d . . .
H23A H 1.0697 0.2331 1.0678 0.070 Uiso 1 1 calc R . .
H23B H 0.9189 0.1874 1.0689 0.070 Uiso 1 1 calc R . .
C24 C 0.9126(10) 0.0055(7) 0.8016(5) 0.049(2) Uani 1 1 d . . .
H24A H 0.9818 0.0211 0.7738 0.073 Uiso 1 1 calc R . .
H24B H 0.8910 -0.0613 0.7982 0.073 Uiso 1 1 calc R . .
H24C H 0.9497 0.0203 0.8442 0.073 Uiso 1 1 calc R . .
C25 C 0.7908(13) 0.1092(14) 0.7284(7) 0.101(6) Uani 1 1 d . . .
H25A H 0.8574 0.1613 0.7365 0.122 Uiso 1 1 calc R . .
H25B H 0.8284 0.0668 0.6986 0.122 Uiso 1 1 calc R . .
C26 C 0.6653(13) 0.1462(12) 0.7001(7) 0.090(5) Uani 1 1 d . . .
H26A H 0.6326 0.1066 0.6640 0.109 Uiso 1 1 calc R . .
H26B H 0.6838 0.2093 0.6842 0.109 Uiso 1 1 calc R . .
C27 C 0.4271(11) 0.1887(8) 0.7067(6) 0.065(3) Uani 1 1 d . . .
H27A H 0.4479 0.2254 0.6709 0.097 Uiso 1 1 calc R . .
H27B H 0.3800 0.2283 0.7344 0.097 Uiso 1 1 calc R . .
H27C H 0.3668 0.1362 0.6926 0.097 Uiso 1 1 calc R . .
B3 B 0.4589(12) -0.0553(7) 0.7555(6) 0.039(3) Uani 1 1 d . . .
H3 H 0.4624 -0.0446 0.7046 0.047 Uiso 1 1 calc R . .
B4 B 0.6101(10) -0.1040(8) 0.8015(6) 0.044(3) Uani 1 1 d . . .
H4 H 0.7018 -0.1138 0.7751 0.053 Uiso 1 1 calc R . .
B5 B 0.6501(11) -0.0826(8) 0.8842(5) 0.036(2) Uani 1 1 d . . .
H5 H 0.7619 -0.0864 0.9043 0.043 Uiso 1 1 calc R . .
B6 B 0.3654(11) -0.0335(8) 0.8740(6) 0.042(3) Uani 1 1 d . . .
H6 H 0.2988 0.0180 0.8959 0.051 Uiso 1 1 calc R . .
B7 B 0.3104(11) -0.0950(8) 0.7954(5) 0.041(2) Uani 1 1 d . . .
H7 H 0.2017 -0.1088 0.7737 0.049 Uiso 1 1 calc R . .
B8 B 0.4476(11) -0.1758(7) 0.7871(6) 0.042(2) Uani 1 1 d . . .
H8 H 0.4322 -0.2370 0.7548 0.051 Uiso 1 1 calc R . .
B9 B 0.5555(11) -0.1918(7) 0.8581(5) 0.040(2) Uani 1 1 d . . .
H9 H 0.6050 -0.2621 0.8672 0.048 Uiso 1 1 calc R . .
B10 B 0.4938(12) -0.1241(8) 0.9202(5) 0.046(3) Uani 1 1 d . . .
H10 H 0.4900 -0.1538 0.9677 0.055 Uiso 1 1 calc R . .
B11 B 0.3743(12) -0.1686(8) 0.8594(6) 0.047(3) Uani 1 1 d . . .
H11 H 0.2993 -0.2209 0.8748 0.056 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
Ta1 C1 2.082(9) . ?
Ta1 N1 2.098(7) . ?
Ta1 C2 2.126(8) . ?
Ta1 O1 2.311(7) . ?
Ta1 O2 2.355(6) . ?
Ta1 B5 2.355(10) . ?
Ta1 B4 2.413(11) . ?
Ta1 B3 2.473(11) . ?
Ta1 C11 2.541(9) . ?
Ta1 C12 2.569(9) . ?
Ta1 B6 2.669(10) . ?
N1 C12 1.368(11) . ?
N1 C14 1.473(10) . ?
O1 C25 1.384(13) . ?
O1 C24 1.432(11) . ?
O2 C27 1.411(11) . ?
O2 C26 1.422(13) . ?
C1 B10 1.619(15) . ?
C1 B5 1.627(14) . ?
C1 B6 1.733(13) . ?
C2 B3 1.633(15) . ?
C2 B7 1.642(14) . ?
C2 B6 1.767(15) . ?
C11 C12 1.374(12) . ?
C12 C13 1.513(13) . ?
C14 C17 1.510(12) . ?
C14 C16 1.526(11) . ?
C14 C15 1.549(12) . ?
C15 C18 1.520(14) . ?
C16 C20 1.532(13) . ?
C17 C22 1.535(12) . ?
C18 C19 1.482(18) . ?
C18 C23 1.533(17) . ?
C19 C20 1.555(17) . ?
C20 C21 1.514(16) . ?
C21 C22 1.534(14) . ?
C22 C23 1.510(14) . ?
C25 C26 1.376(17) . ?
B3 B4 1.781(16) . ?
B3 B7 1.819(16) . ?
B3 B8 1.827(14) . ?
B4 B5 1.787(17) . ?
B4 B8 1.840(14) . ?
B4 B9 1.841(14) . ?
B5 B9 1.831(15) . ?
B5 B10 1.845(15) . ?
B6 B7 1.905(16) . ?
B6 B11 1.923(15) . ?
B6 B10 1.948(17) . ?
B7 B8 1.752(15) . ?
B7 B11 1.763(16) . ?
B8 B9 1.743(16) . ?
B8 B11 1.768(16) . ?
B9 B11 1.756(16) . ?
B9 B10 1.784(15) . ?
B10 B11 1.739(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ta1 N1 93.3(3) . . ?
C1 Ta1 C2 81.7(4) . . ?
N1 Ta1 C2 136.0(3) . . ?
C1 Ta1 O1 128.5(3) . . ?
N1 Ta1 O1 85.0(2) . . ?
C2 Ta1 O1 131.5(3) . . ?
C1 Ta1 O2 162.0(3) . . ?
N1 Ta1 O2 90.3(3) . . ?
C2 Ta1 O2 83.4(3) . . ?
O1 Ta1 O2 69.3(2) . . ?
C1 Ta1 B5 42.5(4) . . ?
N1 Ta1 B5 109.1(4) . . ?
C2 Ta1 B5 96.4(4) . . ?
O1 Ta1 B5 89.8(3) . . ?
O2 Ta1 B5 150.4(3) . . ?
C1 Ta1 B4 77.9(4) . . ?
N1 Ta1 B4 145.4(3) . . ?
C2 Ta1 B4 76.4(4) . . ?
O1 Ta1 B4 75.5(3) . . ?
O2 Ta1 B4 108.4(3) . . ?
B5 Ta1 B4 44.0(4) . . ?
C1 Ta1 B3 95.3(4) . . ?
N1 Ta1 B3 169.8(3) . . ?
C2 Ta1 B3 40.7(4) . . ?
O1 Ta1 B3 93.9(3) . . ?
O2 Ta1 B3 79.9(3) . . ?
B5 Ta1 B3 81.0(3) . . ?
B4 Ta1 B3 42.7(4) . . ?
C1 Ta1 C11 86.1(3) . . ?
N1 Ta1 C11 58.4(3) . . ?
C2 Ta1 C11 77.6(3) . . ?
O1 Ta1 C11 132.5(3) . . ?
O2 Ta1 C11 80.8(3) . . ?
B5 Ta1 C11 128.2(4) . . ?
B4 Ta1 C11 151.0(3) . . ?
B3 Ta1 C11 116.7(3) . . ?
C1 Ta1 C12 102.2(3) . . ?
N1 Ta1 C12 32.1(3) . . ?
C2 Ta1 C12 106.1(3) . . ?
O1 Ta1 C12 102.7(2) . . ?
O2 Ta1 C12 72.3(3) . . ?
B5 Ta1 C12 134.8(4) . . ?
B4 Ta1 C12 177.5(3) . . ?
B3 Ta1 C12 139.6(3) . . ?
C11 Ta1 C12 31.2(3) . . ?
C1 Ta1 B6 40.5(3) . . ?
N1 Ta1 B6 118.9(3) . . ?
C2 Ta1 B6 41.3(4) . . ?
O1 Ta1 B6 150.4(3) . . ?
O2 Ta1 B6 123.5(3) . . ?
B5 Ta1 B6 66.8(4) . . ?
B4 Ta1 B6 75.0(3) . . ?
B3 Ta1 B6 65.7(4) . . ?
C11 Ta1 B6 77.1(3) . . ?
C12 Ta1 B6 106.7(3) . . ?
C12 N1 C14 124.0(7) . . ?
C12 N1 Ta1 93.3(5) . . ?
C14 N1 Ta1 141.6(5) . . ?
C25 O1 C24 112.3(8) . . ?
C25 O1 Ta1 119.0(6) . . ?
C24 O1 Ta1 128.3(6) . . ?
C27 O2 C26 112.9(8) . . ?
C27 O2 Ta1 127.1(6) . . ?
C26 O2 Ta1 116.0(6) . . ?
B10 C1 B5 69.3(6) . . ?
B10 C1 B6 71.0(7) . . ?
B5 C1 B6 111.4(7) . . ?
B10 C1 Ta1 129.9(6) . . ?
B5 C1 Ta1 77.8(5) . . ?
B6 C1 Ta1 88.3(5) . . ?
B3 C2 B7 67.5(6) . . ?
B3 C2 B6 110.4(8) . . ?
B7 C2 B6 67.8(6) . . ?
B3 C2 Ta1 81.1(5) . . ?
B7 C2 Ta1 126.8(6) . . ?
B6 C2 Ta1 86.0(5) . . ?
C12 C11 Ta1 75.5(5) . . ?
N1 C12 C11 113.8(8) . . ?
N1 C12 C13 124.1(7) . . ?
C11 C12 C13 121.7(8) . . ?
N1 C12 Ta1 54.6(4) . . ?
C11 C12 Ta1 73.3(5) . . ?
C13 C12 Ta1 136.9(7) . . ?
N1 C14 C17 106.7(7) . . ?
N1 C14 C16 115.6(7) . . ?
C17 C14 C16 110.2(7) . . ?
N1 C14 C15 110.4(7) . . ?
C17 C14 C15 105.8(8) . . ?
C16 C14 C15 107.8(7) . . ?
C18 C15 C14 111.2(8) . . ?
C14 C16 C20 110.8(8) . . ?
C14 C17 C22 111.7(7) . . ?
C19 C18 C15 109.8(10) . . ?
C19 C18 C23 110.3(9) . . ?
C15 C18 C23 109.6(9) . . ?
C18 C19 C20 109.9(9) . . ?
C21 C20 C16 110.0(9) . . ?
C21 C20 C19 107.6(10) . . ?
C16 C20 C19 109.2(8) . . ?
C20 C21 C22 110.1(8) . . ?
C23 C22 C21 109.1(9) . . ?
C23 C22 C17 109.0(8) . . ?
C21 C22 C17 109.9(8) . . ?
C22 C23 C18 108.4(9) . . ?
C26 C25 O1 117.2(10) . . ?
C25 C26 O2 115.7(10) . . ?
C2 B3 B4 111.1(8) . . ?
C2 B3 B7 56.5(6) . . ?
B4 B3 B7 104.2(7) . . ?
C2 B3 B8 107.2(8) . . ?
B4 B3 B8 61.3(6) . . ?
B7 B3 B8 57.5(6) . . ?
C2 B3 Ta1 58.2(4) . . ?
B4 B3 Ta1 66.8(5) . . ?
B7 B3 Ta1 102.7(6) . . ?
B8 B3 Ta1 113.9(6) . . ?
B3 B4 B5 123.1(8) . . ?
B3 B4 B8 60.6(6) . . ?
B5 B4 B8 109.6(7) . . ?
B3 B4 B9 110.3(7) . . ?
B5 B4 B9 60.6(6) . . ?
B8 B4 B9 56.5(6) . . ?
B3 B4 Ta1 70.4(5) . . ?
B5 B4 Ta1 66.3(5) . . ?
B8 B4 Ta1 116.1(6) . . ?
B9 B4 Ta1 114.4(6) . . ?
C1 B5 B4 112.3(7) . . ?
C1 B5 B9 106.3(7) . . ?
B4 B5 B9 61.2(6) . . ?
C1 B5 B10 55.2(6) . . ?
B4 B5 B10 105.6(7) . . ?
B9 B5 B10 58.1(6) . . ?
C1 B5 Ta1 59.8(4) . . ?
B4 B5 Ta1 69.7(5) . . ?
B9 B5 Ta1 117.5(6) . . ?
B10 B5 Ta1 105.6(6) . . ?
C1 B6 C2 103.8(7) . . ?
C1 B6 B7 128.8(7) . . ?
C2 B6 B7 53.0(6) . . ?
C1 B6 B11 100.5(7) . . ?
C2 B6 B11 102.9(7) . . ?
B7 B6 B11 54.8(6) . . ?
C1 B6 B10 51.8(6) . . ?
C2 B6 B10 129.3(7) . . ?
B7 B6 B10 104.1(7) . . ?
B11 B6 B10 53.4(6) . . ?
C1 B6 Ta1 51.3(4) . . ?
C2 B6 Ta1 52.6(4) . . ?
B7 B6 Ta1 93.7(5) . . ?
B11 B6 Ta1 112.3(6) . . ?
B10 B6 Ta1 92.0(5) . . ?
C2 B7 B8 110.4(7) . . ?
C2 B7 B11 115.9(7) . . ?
B8 B7 B11 60.4(6) . . ?
C2 B7 B3 56.0(6) . . ?
B8 B7 B3 61.5(6) . . ?
B11 B7 B3 109.0(7) . . ?
C2 B7 B6 59.2(6) . . ?
B8 B7 B6 104.5(7) . . ?
B11 B7 B6 63.1(6) . . ?
B3 B7 B6 97.2(7) . . ?
B9 B8 B7 111.4(8) . . ?
B9 B8 B11 60.0(6) . . ?
B7 B8 B11 60.1(6) . . ?
B9 B8 B3 112.7(7) . . ?
B7 B8 B3 61.1(6) . . ?
B11 B8 B3 108.4(7) . . ?
B9 B8 B4 61.8(6) . . ?
B7 B8 B4 104.5(7) . . ?
B11 B8 B4 103.4(7) . . ?
B3 B8 B4 58.1(6) . . ?
B8 B9 B11 60.7(6) . . ?
B8 B9 B10 111.5(8) . . ?
B11 B9 B10 58.8(6) . . ?
B8 B9 B5 112.1(7) . . ?
B11 B9 B5 106.8(7) . . ?
B10 B9 B5 61.4(6) . . ?
B8 B9 B4 61.7(6) . . ?
B11 B9 B4 103.8(7) . . ?
B10 B9 B4 105.9(7) . . ?
B5 B9 B4 58.3(6) . . ?
C1 B10 B11 113.8(8) . . ?
C1 B10 B9 108.9(7) . . ?
B11 B10 B9 59.8(6) . . ?
C1 B10 B5 55.6(6) . . ?
B11 B10 B5 106.9(8) . . ?
B9 B10 B5 60.6(6) . . ?
C1 B10 B6 57.2(5) . . ?
B11 B10 B6 62.6(6) . . ?
B9 B10 B6 102.2(7) . . ?
B5 B10 B6 94.1(7) . . ?
B10 B11 B9 61.4(6) . . ?
B10 B11 B7 120.3(8) . . ?
B9 B11 B7 110.3(8) . . ?
B10 B11 B8 112.5(8) . . ?
B9 B11 B8 59.3(6) . . ?
B7 B11 B8 59.5(7) . . ?
B10 B11 B6 64.1(6) . . ?
B9 B11 B6 104.3(7) . . ?
B7 B11 B6 62.1(6) . . ?
B8 B11 B6 103.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.573
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.321
# 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 0.000 0.000 0.500 239.9 1.8
2 0.500 0.500 1.000 239.9 2.3
_platon_squeeze_details          
;
;
#===END

_database_code_depnum_ccdc_archive 'CCDC 999580'
