# 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.
#
#  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.
# 
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#  data retrieval see:
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#
#  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.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            bmkxr14
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H66 N5 Ta'
_chemical_formula_weight         869.99

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'
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   P21/n

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

_cell_length_a                   11.413(5)
_cell_length_b                   17.448(5)
_cell_length_c                   21.602(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 97.815(5)
_cell_angle_gamma                90.000
_cell_volume                     4262(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            57607
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.44
_reflns_number_total             7837
_reflns_number_gt                6819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SIR-92
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0170P)²+12.4517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7837
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2942(3) 0.2058(2) 0.61809(17) 0.0168(8) Uani 1 1 d . . .
C2 C 0.2082(3) 0.2013(2) 0.66654(18) 0.0240(9) Uani 1 1 d . . .
H2A H 0.1975 0.1477 0.6779 0.036 Uiso 1 1 calc R . .
H2B H 0.1318 0.2231 0.6489 0.036 Uiso 1 1 calc R . .
H2C H 0.2403 0.2304 0.7038 0.036 Uiso 1 1 calc R . .
C3 C 0.2446(3) 0.1617(2) 0.55954(18) 0.0232(9) Uani 1 1 d . . .
H3A H 0.3009 0.1639 0.5291 0.035 Uiso 1 1 calc R . .
H3B H 0.1694 0.1847 0.5413 0.035 Uiso 1 1 calc R . .
H3C H 0.2315 0.1081 0.5705 0.035 Uiso 1 1 calc R . .
C4 C 0.3131(4) 0.2897(2) 0.60072(19) 0.0260(9) Uani 1 1 d . . .
H4A H 0.3488 0.3177 0.6379 0.039 Uiso 1 1 calc R . .
H4B H 0.2369 0.3129 0.5847 0.039 Uiso 1 1 calc R . .
H4C H 0.3658 0.2920 0.5685 0.039 Uiso 1 1 calc R . .
C5 C 0.8218(3) 0.1023(2) 0.73772(17) 0.0141(8) Uani 1 1 d . . .
C6 C 0.7719(3) 0.07632(19) 0.79031(16) 0.0131(7) Uani 1 1 d . . .
H6 H 0.8247 0.0504 0.8211 0.016 Uiso 1 1 calc R . .
C7 C 0.6562(3) 0.08328(19) 0.80339(16) 0.0126(7) Uani 1 1 d . . .
C8 C 0.9554(3) 0.1009(2) 0.74407(18) 0.0222(9) Uani 1 1 d . . .
H8A H 0.9808 0.0611 0.7168 0.033 Uiso 1 1 calc R . .
H8B H 0.9877 0.0898 0.7875 0.033 Uiso 1 1 calc R . .
H8C H 0.9843 0.1509 0.7320 0.033 Uiso 1 1 calc R . .
C9 C 0.6353(3) 0.0574(2) 0.86758(16) 0.0168(8) Uani 1 1 d . . .
H9A H 0.6026 0.1000 0.8894 0.025 Uiso 1 1 calc R . .
H9B H 0.7103 0.0410 0.8914 0.025 Uiso 1 1 calc R . .
H9C H 0.5793 0.0145 0.8637 0.025 Uiso 1 1 calc R . .
C10 C 0.8171(3) 0.1618(2) 0.63848(16) 0.0139(8) Uani 1 1 d . . .
C11 C 0.8662(3) 0.1172(2) 0.59482(16) 0.0142(8) Uani 1 1 d . . .
C12 C 0.9109(3) 0.1557(2) 0.54596(18) 0.0202(8) Uani 1 1 d . . .
H12 H 0.9437 0.1265 0.5153 0.024 Uiso 1 1 calc R . .
C13 C 0.9087(3) 0.2345(2) 0.54108(18) 0.0229(9) Uani 1 1 d . . .
H13 H 0.9389 0.2590 0.5073 0.027 Uiso 1 1 calc R . .
C14 C 0.8621(3) 0.2780(2) 0.58575(18) 0.0210(8) Uani 1 1 d . . .
H14 H 0.8625 0.3324 0.5831 0.025 Uiso 1 1 calc R . .
C15 C 0.8149(3) 0.2425(2) 0.63432(17) 0.0154(8) Uani 1 1 d . . .
C16 C 0.7497(3) 0.2854(2) 0.68003(16) 0.0140(7) Uani 1 1 d . . .
H16 H 0.7768 0.2651 0.7229 0.017 Uiso 1 1 calc R . .
C17 C 0.6176(3) 0.2655(2) 0.66288(17) 0.0171(8) Uani 1 1 d . . .
H17A H 0.5928 0.2845 0.6199 0.021 Uiso 1 1 calc R . .
H17B H 0.5734 0.2956 0.6909 0.021 Uiso 1 1 calc R . .
C18 C 0.7703(3) 0.3718(2) 0.68099(18) 0.0211(8) Uani 1 1 d . . .
H18A H 0.8548 0.3824 0.6924 0.032 Uiso 1 1 calc R . .
H18B H 0.7259 0.3955 0.7117 0.032 Uiso 1 1 calc R . .
H18C H 0.7434 0.3931 0.6395 0.032 Uiso 1 1 calc R . .
C19 C 0.8706(3) 0.0312(2) 0.59716(16) 0.0141(8) Uani 1 1 d . . .
H19 H 0.8469 0.0145 0.6380 0.017 Uiso 1 1 calc R . .
C20 C 0.7818(3) -0.0030(2) 0.54462(17) 0.0196(8) Uani 1 1 d . . .
H20A H 0.7019 0.0145 0.5493 0.029 Uiso 1 1 calc R . .
H20B H 0.7850 -0.0591 0.5470 0.029 Uiso 1 1 calc R . .
H20C H 0.8020 0.0138 0.5041 0.029 Uiso 1 1 calc R . .
C21 C 0.9952(3) 0.0004(2) 0.59341(18) 0.0211(8) Uani 1 1 d . . .
H21A H 1.0208 0.0166 0.5539 0.032 Uiso 1 1 calc R . .
H21B H 0.9945 -0.0557 0.5955 0.032 Uiso 1 1 calc R . .
H21C H 1.0501 0.0206 0.6284 0.032 Uiso 1 1 calc R . .
C22 C 0.4559(3) 0.1238(2) 0.79079(15) 0.0120(7) Uani 1 1 d . . .
C23 C 0.3709(3) 0.0656(2) 0.78880(16) 0.0136(7) Uani 1 1 d . . .
C24 C 0.2676(3) 0.0804(2) 0.81434(17) 0.0188(8) Uani 1 1 d . . .
H24 H 0.2087 0.0417 0.8128 0.023 Uiso 1 1 calc R . .
C25 C 0.2486(3) 0.1496(2) 0.84174(17) 0.0197(8) Uani 1 1 d . . .
H25 H 0.1771 0.1585 0.8586 0.024 Uiso 1 1 calc R . .
C26 C 0.3336(3) 0.2062(2) 0.84459(16) 0.0174(8) Uani 1 1 d . . .
H26 H 0.3208 0.2536 0.8642 0.021 Uiso 1 1 calc R . .
C27 C 0.4385(3) 0.1946(2) 0.81890(15) 0.0143(8) Uani 1 1 d . . .
C28 C 0.5276(3) 0.2599(2) 0.82308(17) 0.0170(8) Uani 1 1 d . . .
H28 H 0.5928 0.2446 0.7990 0.020 Uiso 1 1 calc R . .
C29 C 0.5819(4) 0.2751(2) 0.89074(18) 0.0250(9) Uani 1 1 d . . .
H29A H 0.5201 0.2926 0.9148 0.038 Uiso 1 1 calc R . .
H29B H 0.6429 0.3148 0.8915 0.038 Uiso 1 1 calc R . .
H29C H 0.6174 0.2278 0.9092 0.038 Uiso 1 1 calc R . .
C30 C 0.4715(4) 0.3335(2) 0.79397(19) 0.0234(9) Uani 1 1 d . . .
H30A H 0.4326 0.3227 0.7516 0.035 Uiso 1 1 calc R . .
H30B H 0.5330 0.3723 0.7923 0.035 Uiso 1 1 calc R . .
H30C H 0.4129 0.3526 0.8195 0.035 Uiso 1 1 calc R . .
C31 C 0.3858(3) -0.0121(2) 0.75854(17) 0.0163(8) Uani 1 1 d . . .
H31 H 0.4678 -0.0146 0.7472 0.020 Uiso 1 1 calc R . .
C32 C 0.3705(4) -0.0796(2) 0.80218(19) 0.0253(9) Uani 1 1 d . . .
H32A H 0.4268 -0.0745 0.8405 0.038 Uiso 1 1 calc R . .
H32B H 0.3854 -0.1278 0.7812 0.038 Uiso 1 1 calc R . .
H32C H 0.2897 -0.0797 0.8127 0.038 Uiso 1 1 calc R . .
C33 C 0.2994(3) -0.0201(2) 0.69852(18) 0.0222(9) Uani 1 1 d . . .
H33A H 0.2183 -0.0205 0.7086 0.033 Uiso 1 1 calc R . .
H33B H 0.3151 -0.0681 0.6776 0.033 Uiso 1 1 calc R . .
H33C H 0.3094 0.0232 0.6708 0.033 Uiso 1 1 calc R . .
C34 C 0.6158(3) -0.0368(2) 0.66945(16) 0.0139(7) Uani 1 1 d . . .
H34 H 0.6675 -0.0220 0.7057 0.017 Uiso 1 1 calc R . .
C35 C 0.6124(3) -0.1130(2) 0.65328(17) 0.0155(8) Uani 1 1 d . . .
H35 H 0.6606 -0.1489 0.6782 0.019 Uiso 1 1 calc R . .
C36 C 0.5378(3) -0.1380(2) 0.60012(17) 0.0174(8) Uani 1 1 d . . .
C37 C 0.4708(3) -0.0808(2) 0.56624(17) 0.0177(8) Uani 1 1 d . . .
H37 H 0.4188 -0.0938 0.5296 0.021 Uiso 1 1 calc R . .
C38 C 0.4799(3) -0.0061(2) 0.58576(16) 0.0162(8) Uani 1 1 d . . .
H38 H 0.4334 0.0311 0.5615 0.019 Uiso 1 1 calc R . .
C39 C 0.5909(4) -0.2709(2) 0.6227(2) 0.0304(10) Uani 1 1 d . . .
H39A H 0.6759 -0.2599 0.6290 0.046 Uiso 1 1 calc R . .
H39B H 0.5772 -0.3213 0.6029 0.046 Uiso 1 1 calc R . .
H39C H 0.5609 -0.2709 0.6631 0.046 Uiso 1 1 calc R . .
C40 C 0.4412(4) -0.2374(2) 0.5315(2) 0.0359(11) Uani 1 1 d . . .
H40A H 0.3620 -0.2297 0.5431 0.054 Uiso 1 1 calc R . .
H40B H 0.4525 -0.2919 0.5228 0.054 Uiso 1 1 calc R . .
H40C H 0.4495 -0.2073 0.4940 0.054 Uiso 1 1 calc R . .
C41 C 0.5310(4) 0.0744(3) 1.01574(19) 0.0310(10) Uani 1 1 d . . .
H41 H 0.5524 0.1257 1.0267 0.037 Uiso 1 1 calc R . .
C42 C 0.4225(4) 0.0589(3) 0.98187(19) 0.0311(10) Uani 1 1 d . . .
H42 H 0.3692 0.0997 0.9694 0.037 Uiso 1 1 calc R . .
C43 C 0.3912(4) -0.0153(3) 0.96617(19) 0.0315(10) Uani 1 1 d . . .
H43 H 0.3162 -0.0260 0.9429 0.038 Uiso 1 1 calc R . .
C44 C 0.0884(4) 0.0525(3) 1.0149(2) 0.0408(12) Uani 1 1 d . . .
H44 H 0.1504 0.0886 1.0252 0.049 Uiso 1 1 calc R . .
C45 C 0.0704(4) 0.0212(3) 0.9564(2) 0.0428(13) Uani 1 1 d . . .
H45 H 0.1188 0.0363 0.9261 0.051 Uiso 1 1 calc R . .
C46 C -0.0180(4) -0.0324(3) 0.9413(2) 0.0403(12) Uani 1 1 d . . .
H46 H -0.0297 -0.0550 0.9009 0.048 Uiso 1 1 calc R . .
N1 N 0.4064(3) 0.17281(16) 0.64298(13) 0.0152(6) Uani 1 1 d . . .
N2 N 0.7584(2) 0.12851(16) 0.68671(14) 0.0136(6) Uani 1 1 d . . .
N3 N 0.5646(2) 0.11162(16) 0.76314(13) 0.0103(6) Uani 1 1 d . . .
N4 N 0.5507(2) 0.01821(16) 0.63725(13) 0.0116(6) Uani 1 1 d . . .
N5 N 0.5299(3) -0.21285(18) 0.58273(15) 0.0240(7) Uani 1 1 d . . .
Ta1 Ta 0.556793(12) 0.145157(8) 0.666092(6) 0.01074(5) Uani 1 1 d . . .
H1 H 0.591(3) 0.135(2) 0.5903(17) 0.020(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.440(5) . ?
C1 C3 1.522(5) . ?
C1 C2 1.531(5) . ?
C1 C4 1.534(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.316(5) . ?
C5 C6 1.413(5) . ?
C5 C8 1.513(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 N3 1.359(4) . ?
C7 C9 1.507(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(5) . ?
C10 C15 1.409(5) . ?
C10 N2 1.436(4) . ?
C11 C12 1.404(5) . ?
C11 C19 1.503(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.513(5) . ?
C16 C18 1.525(5) . ?
C16 C17 1.542(5) . ?
C16 H16 1.0000 . ?
C17 Ta1 2.216(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.533(5) . ?
C19 C20 1.535(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(5) . ?
C22 C27 1.403(5) . ?
C22 N3 1.463(4) . ?
C23 C24 1.392(5) . ?
C23 C31 1.524(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(5) . ?
C28 C29 1.531(5) . ?
C28 C30 1.532(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.525(5) . ?
C31 C32 1.533(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.348(4) . ?
C34 C35 1.373(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9500 . ?
C36 N5 1.359(5) . ?
C36 C37 1.402(5) . ?
C37 C38 1.369(5) . ?
C37 H37 0.9500 . ?
C38 N4 1.351(4) . ?
C38 H38 0.9500 . ?
C39 N5 1.446(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N5 1.460(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.377(6) . ?
C41 C43 1.382(6) 3_657 ?
C41 H41 0.9500 . ?
C42 C43 1.374(6) . ?
C42 H42 0.9500 . ?
C43 C41 1.382(6) 3_657 ?
C43 H43 0.9500 . ?
C44 C45 1.366(7) . ?
C44 C46 1.369(7) 3_557 ?
C44 H44 0.9500 . ?
C45 C46 1.382(7) . ?
C45 H45 0.9500 . ?
C46 C44 1.369(7) 3_557 ?
C46 H46 0.9500 . ?
N1 Ta1 1.788(3) . ?
N2 Ta1 2.301(3) . ?
N3 Ta1 2.167(3) . ?
N4 Ta1 2.299(3) . ?
Ta1 H1 1.74(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 108.7(3) . . ?
N1 C1 C2 110.2(3) . . ?
C3 C1 C2 110.0(3) . . ?
N1 C1 C4 108.9(3) . . ?
C3 C1 C4 109.1(3) . . ?
C2 C1 C4 109.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 123.3(3) . . ?
N2 C5 C8 121.0(3) . . ?
C6 C5 C8 115.7(3) . . ?
C7 C6 C5 129.2(3) . . ?
C7 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
N3 C7 C6 124.8(3) . . ?
N3 C7 C9 119.5(3) . . ?
C6 C7 C9 115.7(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.2(3) . . ?
C11 C10 N2 122.2(3) . . ?
C15 C10 N2 116.4(3) . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 C19 123.3(3) . . ?
C12 C11 C19 119.3(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 C16 123.2(3) . . ?
C10 C15 C16 117.3(3) . . ?
C15 C16 C18 114.2(3) . . ?
C15 C16 C17 106.4(3) . . ?
C18 C16 C17 111.7(3) . . ?
C15 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C16 C17 Ta1 120.4(2) . . ?
C16 C17 H17A 107.2 . . ?
Ta1 C17 H17A 107.2 . . ?
C16 C17 H17B 107.2 . . ?
Ta1 C17 H17B 107.2 . . ?
H17A C17 H17B 106.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C21 112.0(3) . . ?
C11 C19 C20 110.3(3) . . ?
C21 C19 C20 110.4(3) . . ?
C11 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.9(3) . . ?
C23 C22 N3 120.3(3) . . ?
C27 C22 N3 118.9(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C31 119.0(3) . . ?
C22 C23 C31 122.7(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 C28 118.0(3) . . ?
C22 C27 C28 123.5(3) . . ?
C27 C28 C29 111.5(3) . . ?
C27 C28 C30 111.4(3) . . ?
C29 C28 C30 109.8(3) . . ?
C27 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 110.4(3) . . ?
C23 C31 C32 113.0(3) . . ?
C33 C31 C32 109.8(3) . . ?
C23 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 124.3(3) . . ?
N4 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N5 C36 C37 122.0(3) . . ?
N5 C36 C35 122.3(3) . . ?
C37 C36 C35 115.7(3) . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N4 C38 C37 124.4(3) . . ?
N4 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 120.1(4) . 3_657 ?
C42 C41 H41 120.0 . . ?
C43 C41 H41 120.0 3_657 . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C41 119.9(4) . 3_657 ?
C42 C43 H43 120.1 . . ?
C41 C43 H43 120.1 3_657 . ?
C45 C44 C46 120.6(5) . 3_557 ?
C45 C44 H44 119.7 . . ?
C46 C44 H44 119.7 3_557 . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C46 C45 119.2(5) 3_557 . ?
C44 C46 H46 120.4 3_557 . ?
C45 C46 H46 120.4 . . ?
C1 N1 Ta1 169.7(3) . . ?
C5 N2 C10 119.4(3) . . ?
C5 N2 Ta1 128.9(2) . . ?
C10 N2 Ta1 111.2(2) . . ?
C7 N3 C22 114.4(3) . . ?
C7 N3 Ta1 130.1(2) . . ?
C22 N3 Ta1 115.5(2) . . ?
C34 N4 C38 115.3(3) . . ?
C34 N4 Ta1 123.5(2) . . ?
C38 N4 Ta1 121.2(2) . . ?
C36 N5 C39 120.0(3) . . ?
C36 N5 C40 120.3(3) . . ?
C39 N5 C40 118.3(3) . . ?
N1 Ta1 N3 104.75(12) . . ?
N1 Ta1 C17 91.64(13) . . ?
N3 Ta1 C17 108.33(12) . . ?
N1 Ta1 N4 101.06(12) . . ?
N3 Ta1 N4 89.87(10) . . ?
C17 Ta1 N4 154.48(12) . . ?
N1 Ta1 N2 169.99(12) . . ?
N3 Ta1 N2 82.54(10) . . ?
C17 Ta1 N2 79.42(12) . . ?
N4 Ta1 N2 85.60(10) . . ?
N1 Ta1 H1 95.5(12) . . ?
N3 Ta1 H1 153.5(12) . . ?
C17 Ta1 H1 87.7(12) . . ?
N4 Ta1 H1 69.3(12) . . ?
N2 Ta1 H1 79.7(12) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.682
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.102

_database_code_depnum_ccdc_archive 'CCDC 992246'
#######################################################################
#
#                 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            bmk1026
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H53 N3 Ta'
_chemical_formula_weight         708.76

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.1595(3)
_cell_length_b                   11.4603(4)
_cell_length_c                   17.0518(6)
_cell_angle_alpha                87.553(2)
_cell_angle_beta                 81.957(2)
_cell_angle_gamma                71.414(2)
_cell_volume                     1679.89(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.38

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            32504
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.43
_reflns_number_total             6169
_reflns_number_gt                5670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SIR-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0420P)²+4.3008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6169
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Ta1 Ta 0.216669(19) 0.161762(15) 0.268627(10) 0.01817(7) Uani 1 1 d . . .
N1 N 0.0880(4) 0.3036(3) 0.3109(2) 0.0199(8) Uani 1 1 d . . .
C3 C -0.1393(6) 0.4702(5) 0.2821(3) 0.0408(13) Uani 1 1 d . . .
H3A H -0.0807 0.4985 0.2386 0.061 Uiso 1 1 calc R . .
H3B H -0.2238 0.5385 0.3051 0.061 Uiso 1 1 calc R . .
H3C H -0.1797 0.4104 0.2633 0.061 Uiso 1 1 calc R . .
C22 C 0.4347(5) 0.2974(4) 0.3064(2) 0.0198(9) Uani 1 1 d . . .
N2 N 0.3539(4) -0.0234(3) 0.2175(2) 0.0200(8) Uani 1 1 d . . .
C5 C 0.5046(5) -0.0798(4) 0.2123(2) 0.0221(9) Uani 1 1 d . . .
C17 C 0.1248(5) 0.0480(4) 0.3553(3) 0.0244(10) Uani 1 1 d . . .
H17A H 0.1480 0.0652 0.4066 0.029 Uiso 1 1 calc R . .
H17B H 0.0126 0.0775 0.3576 0.029 Uiso 1 1 calc R . .
C14 C 0.0611(5) -0.1870(4) 0.2469(3) 0.0279(10) Uani 1 1 d . . .
H14 H 0.0001 -0.2115 0.2884 0.033 Uiso 1 1 calc R . .
C15 C 0.1627(5) -0.1264(4) 0.2632(3) 0.0234(9) Uani 1 1 d . . .
N3 N 0.4345(4) 0.1822(3) 0.2727(2) 0.0199(8) Uani 1 1 d . . .
C31 C 0.4302(6) 0.3937(5) 0.1686(3) 0.0278(10) Uani 1 1 d . . .
H31 H 0.4606 0.3068 0.1537 0.033 Uiso 1 1 calc R . .
C1 C -0.0342(5) 0.4115(4) 0.3443(3) 0.0231(9) Uani 1 1 d . . .
C10 C 0.2523(5) -0.0897(4) 0.1995(3) 0.0212(9) Uani 1 1 d . . .
C27 C 0.4379(5) 0.3027(4) 0.3886(3) 0.0219(9) Uani 1 1 d . . .
C19 C 0.3315(6) -0.0683(5) 0.0503(3) 0.0330(11) Uani 1 1 d . . .
H19 H 0.4066 -0.0364 0.0704 0.040 Uiso 1 1 calc R . .
C7 C 0.5808(5) 0.1002(4) 0.2501(2) 0.0220(9) Uani 1 1 d . . .
C6 C 0.6104(5) -0.0181(4) 0.2254(3) 0.0237(10) Uani 1 1 d . . .
H6 H 0.7149 -0.0645 0.2158 0.028 Uiso 1 1 calc R . .
C21 C 0.4218(7) -0.1722(5) -0.0081(3) 0.0448(14) Uani 1 1 d . . .
H21A H 0.4876 -0.2388 0.0194 0.067 Uiso 1 1 calc R . .
H21B H 0.4843 -0.1423 -0.0488 0.067 Uiso 1 1 calc R . .
H21C H 0.3501 -0.2009 -0.0316 0.067 Uiso 1 1 calc R . .
C30 C 0.5956(6) 0.1491(5) 0.4794(3) 0.0427(13) Uani 1 1 d . . .
H30A H 0.6822 0.1224 0.4383 0.064 Uiso 1 1 calc R . .
H30B H 0.5937 0.0818 0.5146 0.064 Uiso 1 1 calc R . .
H30C H 0.6058 0.2154 0.5085 0.064 Uiso 1 1 calc R . .
C23 C 0.4298(5) 0.3992(4) 0.2575(3) 0.0227(9) Uani 1 1 d . . .
C28 C 0.4447(5) 0.1935(4) 0.4425(3) 0.0269(10) Uani 1 1 d . . .
H28 H 0.4400 0.1260 0.4106 0.032 Uiso 1 1 calc R . .
C11 C 0.2406(6) -0.1112(4) 0.1205(3) 0.0276(10) Uani 1 1 d . . .
C13 C 0.0497(6) -0.2114(4) 0.1692(3) 0.0326(11) Uani 1 1 d . . .
H13 H -0.0171 -0.2537 0.1591 0.039 Uiso 1 1 calc R . .
C16 C 0.1762(5) -0.0933(4) 0.3466(3) 0.0233(9) Uani 1 1 d . . .
H16 H 0.2864 -0.1250 0.3535 0.028 Uiso 1 1 calc R . .
C20 C 0.2227(8) 0.0367(5) 0.0071(3) 0.0472(14) Uani 1 1 d . . .
H20A H 0.1488 0.0072 -0.0138 0.071 Uiso 1 1 calc R . .
H20B H 0.2825 0.0656 -0.0355 0.071 Uiso 1 1 calc R . .
H20C H 0.1686 0.1029 0.0435 0.071 Uiso 1 1 calc R . .
C26 C 0.4350(5) 0.4134(4) 0.4201(3) 0.0274(10) Uani 1 1 d . . .
H26 H 0.4392 0.4185 0.4740 0.033 Uiso 1 1 calc R . .
C12 C 0.1369(6) -0.1734(4) 0.1074(3) 0.0318(11) Uani 1 1 d . . .
H12 H 0.1269 -0.1892 0.0557 0.038 Uiso 1 1 calc R . .
C29 C 0.3058(7) 0.2229(6) 0.5084(3) 0.0438(14) Uani 1 1 d . . .
H29A H 0.3103 0.2866 0.5419 0.066 Uiso 1 1 calc R . .
H29B H 0.3094 0.1502 0.5394 0.066 Uiso 1 1 calc R . .
H29C H 0.2108 0.2501 0.4853 0.066 Uiso 1 1 calc R . .
C9 C 0.7208(5) 0.1431(5) 0.2511(3) 0.0306(11) Uani 1 1 d . . .
H9A H 0.8141 0.0761 0.2361 0.046 Uiso 1 1 calc R . .
H9B H 0.7214 0.1704 0.3035 0.046 Uiso 1 1 calc R . .
H9C H 0.7157 0.2098 0.2145 0.046 Uiso 1 1 calc R . .
C32 C 0.2678(7) 0.4572(6) 0.1452(3) 0.0449(14) Uani 1 1 d . . .
H32A H 0.1975 0.4154 0.1697 0.067 Uiso 1 1 calc R . .
H32B H 0.2725 0.4545 0.0887 0.067 Uiso 1 1 calc R . .
H32C H 0.2316 0.5413 0.1627 0.067 Uiso 1 1 calc R . .
C8 C 0.5741(6) -0.2147(4) 0.1917(3) 0.0323(11) Uani 1 1 d . . .
H8A H 0.5228 -0.2613 0.2271 0.049 Uiso 1 1 calc R . .
H8B H 0.6829 -0.2414 0.1968 0.049 Uiso 1 1 calc R . .
H8C H 0.5607 -0.2272 0.1382 0.049 Uiso 1 1 calc R . .
C2 C -0.1288(6) 0.3707(5) 0.4150(3) 0.0328(11) Uani 1 1 d . . .
H2A H -0.1742 0.3133 0.3975 0.049 Uiso 1 1 calc R . .
H2B H -0.2097 0.4412 0.4383 0.049 Uiso 1 1 calc R . .
H2C H -0.0619 0.3321 0.4537 0.049 Uiso 1 1 calc R . .
C18 C 0.0874(6) -0.1506(5) 0.4112(3) 0.0329(11) Uani 1 1 d . . .
H18A H -0.0214 -0.1208 0.4063 0.049 Uiso 1 1 calc R . .
H18B H 0.1033 -0.1286 0.4623 0.049 Uiso 1 1 calc R . .
H18C H 0.1246 -0.2386 0.4056 0.049 Uiso 1 1 calc R . .
C25 C 0.4260(5) 0.5154(4) 0.3733(3) 0.0295(11) Uani 1 1 d . . .
H25 H 0.4226 0.5890 0.3958 0.035 Uiso 1 1 calc R . .
C4 C 0.0383(6) 0.5037(5) 0.3710(3) 0.0365(12) Uani 1 1 d . . .
H4A H 0.1028 0.4668 0.4110 0.055 Uiso 1 1 calc R . .
H4B H -0.0425 0.5757 0.3923 0.055 Uiso 1 1 calc R . .
H4C H 0.1002 0.5265 0.3265 0.055 Uiso 1 1 calc R . .
C24 C 0.4219(5) 0.5088(4) 0.2927(3) 0.0280(10) Uani 1 1 d . . .
H24 H 0.4138 0.5787 0.2616 0.034 Uiso 1 1 calc R . .
C33 C 0.5494(7) 0.4480(5) 0.1229(3) 0.0419(13) Uani 1 1 d . . .
H33A H 0.5154 0.5355 0.1310 0.063 Uiso 1 1 calc R . .
H33B H 0.5595 0.4307 0.0675 0.063 Uiso 1 1 calc R . .
H33C H 0.6481 0.4120 0.1417 0.063 Uiso 1 1 calc R . .
C35 C 0.8882(7) 0.5307(5) 0.0653(3) 0.0422(13) Uani 1 1 d . . .
H35 H 0.8127 0.5518 0.1093 0.051 Uiso 1 1 calc R . .
C34 C 0.9177(7) 0.6221(6) 0.0159(3) 0.0462(14) Uani 1 1 d . . .
H34 H 0.8619 0.7043 0.0268 0.055 Uiso 1 1 calc R . .
C36 C 0.9701(7) 0.4090(6) 0.0492(4) 0.0483(15) Uani 1 1 d . . .
H36 H 0.9499 0.3478 0.0823 0.058 Uiso 1 1 calc R . .
H1 H 0.139(5) 0.186(4) 0.168(2) 0.013(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 N1 1.787(3) . ?
Ta1 N3 2.092(4) . ?
Ta1 C17 2.186(5) . ?
Ta1 N2 2.234(4) . ?
Ta1 H1 1.93(4) . ?
N1 C1 1.451(5) . ?
C3 C1 1.522(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C22 C23 1.398(6) . ?
C22 C27 1.410(6) . ?
C22 N3 1.463(5) . ?
N2 C5 1.316(6) . ?
N2 C10 1.445(5) . ?
C5 C6 1.415(6) . ?
C5 C8 1.508(6) . ?
C17 C16 1.543(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C14 C15 1.388(6) . ?
C14 C13 1.391(7) . ?
C14 H14 0.9300 . ?
C15 C10 1.401(6) . ?
C15 C16 1.519(6) . ?
N3 C7 1.382(6) . ?
C31 C23 1.520(6) . ?
C31 C33 1.529(7) . ?
C31 C32 1.534(7) . ?
C31 H31 0.9800 . ?
C1 C4 1.529(7) . ?
C1 C2 1.531(6) . ?
C10 C11 1.404(6) . ?
C27 C26 1.389(6) . ?
C27 C28 1.511(7) . ?
C19 C11 1.518(7) . ?
C19 C21 1.528(7) . ?
C19 C20 1.532(8) . ?
C19 H19 0.9800 . ?
C7 C6 1.368(6) . ?
C7 C9 1.515(6) . ?
C6 H6 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C30 C28 1.527(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C23 C24 1.391(6) . ?
C28 C29 1.535(7) . ?
C28 H28 0.9800 . ?
C11 C12 1.402(7) . ?
C13 C12 1.373(7) . ?
C13 H13 0.9300 . ?
C16 C18 1.528(6) . ?
C16 H16 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 C25 1.374(7) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 C24 1.387(7) . ?
C25 H25 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.376(8) . ?
C35 C34 1.385(8) . ?
C35 H35 0.9300 . ?
C34 C36 1.378(8) 2_765 ?
C34 H34 0.9300 . ?
C36 C34 1.378(8) 2_765 ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ta1 N3 101.95(15) . . ?
N1 Ta1 C17 94.03(16) . . ?
N3 Ta1 C17 121.03(15) . . ?
N1 Ta1 N2 173.40(14) . . ?
N3 Ta1 N2 84.48(13) . . ?
C17 Ta1 N2 81.23(15) . . ?
N1 Ta1 H1 95.3(12) . . ?
N3 Ta1 H1 117.4(13) . . ?
C17 Ta1 H1 117.0(13) . . ?
N2 Ta1 H1 82.9(12) . . ?
C1 N1 Ta1 171.8(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C22 C27 121.6(4) . . ?
C23 C22 N3 119.9(4) . . ?
C27 C22 N3 118.4(4) . . ?
C5 N2 C10 119.7(4) . . ?
C5 N2 Ta1 128.8(3) . . ?
C10 N2 Ta1 110.9(3) . . ?
N2 C5 C6 122.2(4) . . ?
N2 C5 C8 121.6(4) . . ?
C6 C5 C8 116.2(4) . . ?
C16 C17 Ta1 121.4(3) . . ?
C16 C17 H17A 107.0 . . ?
Ta1 C17 H17A 107.0 . . ?
C16 C17 H17B 107.0 . . ?
Ta1 C17 H17B 107.0 . . ?
H17A C17 H17B 106.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 C16 123.0(4) . . ?
C10 C15 C16 118.5(4) . . ?
C7 N3 C22 114.3(3) . . ?
C7 N3 Ta1 129.2(3) . . ?
C22 N3 Ta1 116.4(3) . . ?
C23 C31 C33 111.6(4) . . ?
C23 C31 C32 111.5(4) . . ?
C33 C31 C32 110.9(5) . . ?
C23 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
N1 C1 C3 109.5(4) . . ?
N1 C1 C4 109.5(4) . . ?
C3 C1 C4 109.8(4) . . ?
N1 C1 C2 108.3(4) . . ?
C3 C1 C2 109.6(4) . . ?
C4 C1 C2 110.2(4) . . ?
C15 C10 C11 121.9(4) . . ?
C15 C10 N2 117.6(4) . . ?
C11 C10 N2 120.5(4) . . ?
C26 C27 C22 117.8(4) . . ?
C26 C27 C28 119.6(4) . . ?
C22 C27 C28 122.5(4) . . ?
C11 C19 C21 112.6(4) . . ?
C11 C19 C20 110.4(4) . . ?
C21 C19 C20 109.7(4) . . ?
C11 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C6 C7 N3 125.0(4) . . ?
C6 C7 C9 116.4(4) . . ?
N3 C7 C9 118.6(4) . . ?
C7 C6 C5 129.2(4) . . ?
C7 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 C31 119.8(4) . . ?
C22 C23 C31 122.1(4) . . ?
C27 C28 C30 112.1(4) . . ?
C27 C28 C29 111.4(4) . . ?
C30 C28 C29 109.4(4) . . ?
C27 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C19 119.5(4) . . ?
C10 C11 C19 123.1(4) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C16 C18 113.6(4) . . ?
C15 C16 C17 109.5(4) . . ?
C18 C16 C17 111.3(4) . . ?
C15 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C34 C35 119.9(6) 2_765 . ?
C36 C34 H34 120.0 2_765 . ?
C35 C34 H34 120.0 . . ?
C35 C36 C34 119.9(6) . 2_765 ?
C35 C36 H36 120.1 . . ?
C34 C36 H36 120.1 2_765 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.278
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.120


_database_code_depnum_ccdc_archive 'CCDC 992247'
#######################################################################
#
#                 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            bmkxr11
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 N3 Ta'
_chemical_formula_weight         722.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.0824(5)
_cell_length_b                   11.2781(6)
_cell_length_c                   18.1047(9)
_cell_angle_alpha                74.765(2)
_cell_angle_beta                 84.576(2)
_cell_angle_gamma                73.290(2)
_cell_volume                     1713.41(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.38

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            31904
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.41
_reflns_number_total             6289
_reflns_number_gt                5933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SIR-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0159P)²+1.7396P] 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         6289
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.4320(3) 0.3516(2) 0.64912(14) 0.0130(5) Uani 1 1 d . . .
C2 C 0.3522(3) 0.3355(3) 0.58289(15) 0.0192(6) Uani 1 1 d . . .
H2A H 0.4292 0.3103 0.5441 0.029 Uiso 1 1 calc R . .
H2B H 0.2782 0.4166 0.5599 0.029 Uiso 1 1 calc R . .
H2C H 0.2982 0.2694 0.6023 0.029 Uiso 1 1 calc R . .
C3 C 0.3113(3) 0.3876(3) 0.71082(16) 0.0236(7) Uani 1 1 d . . .
H3A H 0.2579 0.3209 0.7290 0.035 Uiso 1 1 calc R . .
H3B H 0.2368 0.4691 0.6890 0.035 Uiso 1 1 calc R . .
H3C H 0.3624 0.3960 0.7538 0.035 Uiso 1 1 calc R . .
C4 C 0.5138(3) 0.4563(2) 0.61975(17) 0.0211(6) Uani 1 1 d . . .
H4A H 0.5673 0.4642 0.6620 0.032 Uiso 1 1 calc R . .
H4B H 0.4381 0.5376 0.5990 0.032 Uiso 1 1 calc R . .
H4C H 0.5886 0.4342 0.5794 0.032 Uiso 1 1 calc R . .
C5 C 0.9128(3) -0.1959(2) 0.78179(13) 0.0100(5) Uani 1 1 d . . .
C6 C 1.0251(3) -0.1275(2) 0.76538(14) 0.0115(5) Uani 1 1 d . . .
H6 H 1.1281 -0.1790 0.7734 0.014 Uiso 1 1 calc R . .
C7 C 1.0089(3) 0.0024(2) 0.73955(13) 0.0102(5) Uani 1 1 d . . .
C8 C 0.9764(3) -0.3395(2) 0.80224(16) 0.0177(6) Uani 1 1 d . . .
H8A H 0.8918 -0.3792 0.8074 0.027 Uiso 1 1 calc R . .
H8B H 1.0304 -0.3671 0.8508 0.027 Uiso 1 1 calc R . .
H8C H 1.0482 -0.3655 0.7618 0.027 Uiso 1 1 calc R . .
C9 C 1.1542(3) 0.0435(2) 0.73424(15) 0.0157(6) Uani 1 1 d . . .
H9A H 1.1677 0.0930 0.6820 0.024 Uiso 1 1 calc R . .
H9B H 1.2423 -0.0322 0.7469 0.024 Uiso 1 1 calc R . .
H9C H 1.1470 0.0964 0.7703 0.024 Uiso 1 1 calc R . .
C10 C 0.6557(3) -0.2158(2) 0.79850(14) 0.0101(5) Uani 1 1 d . . .
C11 C 0.6227(3) -0.2746(2) 0.87453(14) 0.0121(5) Uani 1 1 d . . .
C12 C 0.5051(3) -0.3358(2) 0.88659(15) 0.0167(6) Uani 1 1 d . . .
H12 H 0.4783 -0.3740 0.9375 0.020 Uiso 1 1 calc R . .
C13 C 0.4274(3) -0.3419(2) 0.82667(16) 0.0179(6) Uani 1 1 d . . .
H13 H 0.3476 -0.3834 0.8365 0.021 Uiso 1 1 calc R . .
C14 C 0.4653(3) -0.2876(2) 0.75178(15) 0.0161(6) Uani 1 1 d . . .
H14 H 0.4136 -0.2948 0.7106 0.019 Uiso 1 1 calc R . .
C15 C 0.5784(3) -0.2226(2) 0.73632(14) 0.0107(5) Uani 1 1 d . . .
C16 C 0.6207(3) -0.1575(2) 0.65592(14) 0.0129(5) Uani 1 1 d . . .
H16 H 0.7351 -0.1867 0.6502 0.015 Uiso 1 1 calc R . .
C17 C 0.5762(3) -0.0116(2) 0.64629(14) 0.0113(5) Uani 1 1 d . . .
H17A H 0.4625 0.0185 0.6449 0.014 Uiso 1 1 calc R . .
H17B H 0.6147 0.0260 0.5951 0.014 Uiso 1 1 calc R . .
C18 C 0.5523(3) -0.1917(3) 0.59312(15) 0.0199(6) Uani 1 1 d . . .
H18A H 0.5845 -0.2846 0.6000 0.030 Uiso 1 1 calc R . .
H18B H 0.5888 -0.1504 0.5430 0.030 Uiso 1 1 calc R . .
H18C H 0.4399 -0.1620 0.5961 0.030 Uiso 1 1 calc R . .
C19 C 0.7103(3) -0.2794(2) 0.94316(14) 0.0170(6) Uani 1 1 d . . .
H19 H 0.7919 -0.2344 0.9242 0.020 Uiso 1 1 calc R . .
C20 C 0.7891(3) -0.4180(3) 0.98492(16) 0.0264(7) Uani 1 1 d . . .
H20A H 0.7107 -0.4619 1.0076 0.040 Uiso 1 1 calc R . .
H20B H 0.8535 -0.4182 1.0254 0.040 Uiso 1 1 calc R . .
H20C H 0.8533 -0.4623 0.9484 0.040 Uiso 1 1 calc R . .
C21 C 0.6084(4) -0.2143(3) 1.00150(16) 0.0259(7) Uani 1 1 d . . .
H21A H 0.5570 -0.1255 0.9762 0.039 Uiso 1 1 calc R . .
H21B H 0.6720 -0.2157 1.0427 0.039 Uiso 1 1 calc R . .
H21C H 0.5310 -0.2598 1.0230 0.039 Uiso 1 1 calc R . .
C22 C 0.8870(3) 0.2222(2) 0.68543(13) 0.0087(5) Uani 1 1 d . . .
C23 C 0.9115(3) 0.2593(2) 0.60591(14) 0.0103(5) Uani 1 1 d . . .
C24 C 0.9203(3) 0.3833(2) 0.57344(14) 0.0126(5) Uani 1 1 d . . .
H24 H 0.9377 0.4095 0.5198 0.015 Uiso 1 1 calc R . .
C25 C 0.9040(3) 0.4693(2) 0.61796(14) 0.0141(5) Uani 1 1 d . . .
H25 H 0.9076 0.5544 0.5948 0.017 Uiso 1 1 calc R . .
C26 C 0.8827(3) 0.4306(2) 0.69607(14) 0.0137(5) Uani 1 1 d . . .
H26 H 0.8725 0.4898 0.7264 0.016 Uiso 1 1 calc R . .
C27 C 0.8756(3) 0.3068(2) 0.73156(14) 0.0109(5) Uani 1 1 d . . .
C28 C 0.8549(3) 0.2686(2) 0.81818(14) 0.0137(5) Uani 1 1 d . . .
H28 H 0.8603 0.1756 0.8335 0.016 Uiso 1 1 calc R . .
C29 C 0.9827(3) 0.2885(3) 0.85975(15) 0.0190(6) Uani 1 1 d . . .
H29A H 1.0830 0.2388 0.8446 0.029 Uiso 1 1 calc R . .
H29B H 0.9673 0.2602 0.9152 0.029 Uiso 1 1 calc R . .
H29C H 0.9791 0.3794 0.8460 0.029 Uiso 1 1 calc R . .
C30 C 0.6978(3) 0.3420(3) 0.84378(16) 0.0243(7) Uani 1 1 d . . .
H30A H 0.6892 0.4338 0.8288 0.036 Uiso 1 1 calc R . .
H30B H 0.6866 0.3143 0.8995 0.036 Uiso 1 1 calc R . .
H30C H 0.6167 0.3251 0.8194 0.036 Uiso 1 1 calc R . .
C31 C 0.9289(3) 0.1689(2) 0.55374(13) 0.0121(5) Uani 1 1 d . . .
H31 H 0.9147 0.0861 0.5860 0.015 Uiso 1 1 calc R . .
C32 C 1.0892(3) 0.1419(3) 0.51628(16) 0.0206(6) Uani 1 1 d . . .
H32A H 1.1073 0.2223 0.4857 0.031 Uiso 1 1 calc R . .
H32B H 1.0963 0.0843 0.4831 0.031 Uiso 1 1 calc R . .
H32C H 1.1667 0.1018 0.5561 0.031 Uiso 1 1 calc R . .
C33 C 0.8062(3) 0.2220(3) 0.49214(15) 0.0219(6) Uani 1 1 d . . .
H33A H 0.8195 0.3023 0.4588 0.033 Uiso 1 1 calc R . .
H33B H 0.7038 0.2377 0.5166 0.033 Uiso 1 1 calc R . .
H33C H 0.8166 0.1600 0.4615 0.033 Uiso 1 1 calc R . .
C34 C 0.5186(3) 0.0643(2) 0.83484(14) 0.0156(6) Uani 1 1 d . . .
H34A H 0.4525 0.1497 0.8355 0.023 Uiso 1 1 calc R . .
H34B H 0.5898 0.0338 0.8775 0.023 Uiso 1 1 calc R . .
H34C H 0.4549 0.0056 0.8400 0.023 Uiso 1 1 calc R . .
C35 C 0.9418(4) -0.0393(3) 0.94559(16) 0.0250(7) Uani 1 1 d . . .
H35 H 0.9015 -0.0663 0.9083 0.030 Uiso 1 1 calc R . .
C36 C 0.8435(4) 0.0202(3) 0.99618(16) 0.0258(7) Uani 1 1 d . . .
H36 H 0.7357 0.0342 0.9935 0.031 Uiso 1 1 calc R . .
C37 C 0.9018(4) 0.0594(3) 1.05070(16) 0.0240(7) Uani 1 1 d . . .
H37 H 0.8341 0.1001 1.0855 0.029 Uiso 1 1 calc R . .
N1 N 0.5415(2) 0.23135(19) 0.68245(11) 0.0104(4) Uani 1 1 d . . .
N2 N 0.7643(2) -0.13941(18) 0.77984(11) 0.0091(4) Uani 1 1 d . . .
N3 N 0.8726(2) 0.09337(18) 0.71977(11) 0.0086(4) Uani 1 1 d . . .
Ta1 Ta 0.648385(11) 0.072909(9) 0.727392(5) 0.00743(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.449(3) . ?
C1 C4 1.526(4) . ?
C1 C2 1.533(4) . ?
C1 C3 1.538(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.315(3) . ?
C5 C6 1.414(3) . ?
C5 C8 1.510(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 N3 1.369(3) . ?
C7 C9 1.507(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.408(3) . ?
C10 C15 1.412(3) . ?
C10 N2 1.450(3) . ?
C11 C12 1.402(4) . ?
C11 C19 1.519(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(3) . ?
C16 C18 1.526(3) . ?
C16 C17 1.543(3) . ?
C16 H16 1.0000 . ?
C17 Ta1 2.184(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.531(4) . ?
C19 C20 1.538(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.402(3) . ?
C22 C23 1.405(3) . ?
C22 N3 1.461(3) . ?
C23 C24 1.389(3) . ?
C23 C31 1.530(3) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(3) . ?
C28 C30 1.528(4) . ?
C28 C29 1.538(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(4) . ?
C31 C33 1.532(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Ta1 2.172(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.378(4) 2_757 ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C35 1.378(4) 2_757 ?
C37 H37 0.9500 . ?
N1 Ta1 1.785(2) . ?
N2 Ta1 2.300(2) . ?
N3 Ta1 2.102(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C4 110.3(2) . . ?
N1 C1 C2 109.0(2) . . ?
C4 C1 C2 109.8(2) . . ?
N1 C1 C3 108.7(2) . . ?
C4 C1 C3 109.7(2) . . ?
C2 C1 C3 109.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 122.8(2) . . ?
N2 C5 C8 122.4(2) . . ?
C6 C5 C8 114.8(2) . . ?
C7 C6 C5 130.3(2) . . ?
C7 C6 H6 114.8 . . ?
C5 C6 H6 114.8 . . ?
N3 C7 C6 124.9(2) . . ?
N3 C7 C9 119.1(2) . . ?
C6 C7 C9 116.1(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.5(2) . . ?
C11 C10 N2 122.2(2) . . ?
C15 C10 N2 116.3(2) . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C19 118.6(2) . . ?
C10 C11 C19 123.9(2) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 118.4(2) . . ?
C14 C15 C16 123.0(2) . . ?
C10 C15 C16 118.5(2) . . ?
C15 C16 C18 113.7(2) . . ?
C15 C16 C17 109.72(19) . . ?
C18 C16 C17 111.3(2) . . ?
C15 C16 H16 107.3 . . ?
C18 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C16 C17 Ta1 121.69(17) . . ?
C16 C17 H17A 106.9 . . ?
Ta1 C17 H17A 106.9 . . ?
C16 C17 H17B 106.9 . . ?
Ta1 C17 H17B 106.9 . . ?
H17A C17 H17B 106.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C21 113.2(2) . . ?
C11 C19 C20 111.2(2) . . ?
C21 C19 C20 108.0(2) . . ?
C11 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121.0(2) . . ?
C27 C22 N3 120.1(2) . . ?
C23 C22 N3 118.9(2) . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C31 118.7(2) . . ?
C22 C23 C31 122.8(2) . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 118.2(2) . . ?
C26 C27 C28 119.3(2) . . ?
C22 C27 C28 122.6(2) . . ?
C27 C28 C30 111.2(2) . . ?
C27 C28 C29 112.0(2) . . ?
C30 C28 C29 109.8(2) . . ?
C27 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C23 111.5(2) . . ?
C32 C31 C33 110.0(2) . . ?
C23 C31 C33 111.4(2) . . ?
C32 C31 H31 107.9 . . ?
C23 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Ta1 C34 H34A 109.5 . . ?
Ta1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Ta1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 120.0(3) 2_757 . ?
C37 C35 H35 120.0 2_757 . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C37 C36 119.8(3) 2_757 . ?
C35 C37 H37 120.1 2_757 . ?
C36 C37 H37 120.1 . . ?
C1 N1 Ta1 170.24(18) . . ?
C5 N2 C10 119.8(2) . . ?
C5 N2 Ta1 126.59(16) . . ?
C10 N2 Ta1 112.59(14) . . ?
C7 N3 C22 114.74(19) . . ?
C7 N3 Ta1 129.43(16) . . ?
C22 N3 Ta1 115.78(14) . . ?
N1 Ta1 N3 101.20(8) . . ?
N1 Ta1 C34 95.08(9) . . ?
N3 Ta1 C34 120.47(9) . . ?
N1 Ta1 C17 93.57(9) . . ?
N3 Ta1 C17 119.82(8) . . ?
C34 Ta1 C17 115.69(10) . . ?
N1 Ta1 N2 173.11(8) . . ?
N3 Ta1 N2 84.75(7) . . ?
C34 Ta1 N2 84.73(8) . . ?
C17 Ta1 N2 80.36(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.078

_database_code_depnum_ccdc_archive 'CCDC 992248'
