# Electronic Supplementary Material (ESI) for RSC Advances.
# 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.
# 
#  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_new

_audit_creation_date             2014-07-16T12:40:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C44 H31 Co N6 O14 Ta'
_chemical_formula_weight         1107.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.538(5)
_cell_length_b                   12.683(5)
_cell_length_c                   15.657(5)
_cell_angle_alpha                108.147(5)
_cell_angle_beta                 92.156(5)
_cell_angle_gamma                109.194(5)
_cell_volume                     2031.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14957
_cell_measurement_theta_min      3.0045
_cell_measurement_theta_max      75.9205

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.58261
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4323
_diffrn_orient_matrix_ub_11      -0.0881678
_diffrn_orient_matrix_ub_12      -0.1166826
_diffrn_orient_matrix_ub_13      -0.0716441
_diffrn_orient_matrix_ub_21      0.0453824
_diffrn_orient_matrix_ub_22      0.0483899
_diffrn_orient_matrix_ub_23      -0.0763666
_diffrn_orient_matrix_ub_31      0.1032171
_diffrn_orient_matrix_ub_32      -0.0528599
_diffrn_orient_matrix_ub_33      -0.0049407
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_number            20185
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         76.1
_diffrn_reflns_theta_full        76.1
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             8389
_reflns_number_gt                7551
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0673P)²+0.2474P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8389
_refine_ls_number_parameters     611
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C41 C 0.2773(4) 0.2208(4) 0.2321(3) 0.0570(9) Uani 1 1 d . . .
C42 C 0.2096(4) 0.1221(4) 0.1422(3) 0.0630(11) Uani 1 1 d . . .
C43 C 0.2573(4) -0.2552(4) 0.1416(3) 0.0572(9) Uani 1 1 d . . .
C44 C 0.3313(4) -0.2328(4) 0.2317(3) 0.0597(10) Uani 1 1 d . . .
C39 C 0.5592(3) 0.1159(3) 0.2952(3) 0.0467(7) Uani 1 1 d . . .
C40 C 0.5119(3) 0.1173(3) 0.3872(2) 0.0440(7) Uani 1 1 d . . .
C37 C 0.1065(5) -0.0118(4) 0.3889(3) 0.0624(10) Uani 1 1 d . . .
C38 C 0.0987(6) 0.1101(5) 0.4217(4) 0.0789(15) Uani 1 1 d . . .
H38A H 0.0674 0.1228 0.4786 0.118 Uiso 1 1 calc R . .
H38B H 0.0438 0.1165 0.3776 0.118 Uiso 1 1 calc R . .
H38C H 0.1798 0.1689 0.43 0.118 Uiso 1 1 calc R . .
C1 C 0.4945(4) 0.4817(4) 0.8480(3) 0.0571(9) Uani 1 1 d . . .
H1 H 0.4847 0.4061 0.8088 0.069 Uiso 1 1 calc R . .
C2 C 0.5987(4) 0.5422(5) 0.9162(3) 0.0675(12) Uani 1 1 d . . .
H2 H 0.6563 0.5072 0.9225 0.081 Uiso 1 1 calc R . .
C3 C 0.6137(4) 0.6525(6) 0.9727(4) 0.0736(14) Uani 1 1 d . . .
H3 H 0.6831 0.6945 1.0177 0.088 Uiso 1 1 calc R . .
C4 C 0.5249(4) 0.7045(4) 0.9638(3) 0.0609(10) Uani 1 1 d . . .
C5 C 0.5325(5) 0.8203(5) 1.0215(3) 0.0758(14) Uani 1 1 d . . .
H5 H 0.6004 0.8657 1.0675 0.091 Uiso 1 1 calc R . .
C6 C 0.4453(5) 0.8644(4) 1.0112(3) 0.0735(14) Uani 1 1 d . . .
H6 H 0.4544 0.9404 1.0492 0.088 Uiso 1 1 calc R . .
C7 C 0.3361(4) 0.7969(4) 0.9419(3) 0.0558(9) Uani 1 1 d . . .
C8 C 0.2369(5) 0.8342(4) 0.9303(3) 0.0636(11) Uani 1 1 d . . .
H8 H 0.2399 0.909 0.9665 0.076 Uiso 1 1 calc R . .
C9 C 0.1373(5) 0.7618(4) 0.8668(3) 0.0595(10) Uani 1 1 d . . .
H9 H 0.0709 0.7861 0.8594 0.071 Uiso 1 1 calc R . .
C10 C 0.1335(4) 0.6492(4) 0.8115(3) 0.0515(8) Uani 1 1 d . . .
H10 H 0.0637 0.6001 0.768 0.062 Uiso 1 1 calc R . .
C11 C 0.3270(3) 0.6840(3) 0.8842(2) 0.0446(7) Uani 1 1 d . . .
C12 C 0.4224(3) 0.6379(3) 0.8941(2) 0.0465(7) Uani 1 1 d . . .
C13 C 0.4110(4) 0.5700(3) 0.6307(3) 0.0511(8) Uani 1 1 d . . .
H13 H 0.473 0.5997 0.6808 0.061 Uiso 1 1 calc R . .
C14 C 0.4399(4) 0.5999(4) 0.5531(3) 0.0595(10) Uani 1 1 d . . .
H14 H 0.5196 0.6498 0.5527 0.071 Uiso 1 1 calc R . .
C15 C 0.3509(5) 0.5557(4) 0.4782(3) 0.0611(10) Uani 1 1 d . . .
H15 H 0.3699 0.5739 0.426 0.073 Uiso 1 1 calc R . .
C16 C 0.2303(4) 0.4823(3) 0.4807(3) 0.0506(8) Uani 1 1 d . . .
C17 C 0.1300(5) 0.4313(4) 0.4065(3) 0.0606(11) Uani 1 1 d . . .
H17 H 0.1445 0.4439 0.3518 0.073 Uiso 1 1 calc R . .
C18 C 0.0154(5) 0.3657(4) 0.4139(3) 0.0575(10) Uani 1 1 d . . .
H18 H -0.0476 0.3333 0.3642 0.069 Uiso 1 1 calc R . .
C19 C -0.0115(4) 0.3446(3) 0.4965(2) 0.0459(8) Uani 1 1 d . . .
C20 C -0.1309(4) 0.2816(4) 0.5087(3) 0.0535(9) Uani 1 1 d . . .
H20 H -0.197 0.2495 0.4612 0.064 Uiso 1 1 calc R . .
C21 C -0.1497(4) 0.2674(4) 0.5908(3) 0.0570(9) Uani 1 1 d . . .
H21 H -0.2286 0.2267 0.6001 0.068 Uiso 1 1 calc R . .
C22 C -0.0480(4) 0.3154(4) 0.6605(3) 0.0524(8) Uani 1 1 d . . .
H22 H -0.0615 0.3047 0.7159 0.063 Uiso 1 1 calc R . .
C23 C 0.0852(3) 0.3904(3) 0.5704(2) 0.0408(7) Uani 1 1 d . . .
C24 C 0.2080(3) 0.4592(3) 0.5625(2) 0.0408(7) Uani 1 1 d . . .
C25 C 0.3280(4) 0.2442(4) 0.6278(3) 0.0544(9) Uani 1 1 d . . .
H25 H 0.3636 0.2958 0.5969 0.065 Uiso 1 1 calc R . .
C26 C 0.3422(5) 0.1334(5) 0.6021(3) 0.0646(11) Uani 1 1 d . . .
H26 H 0.3879 0.1131 0.5561 0.077 Uiso 1 1 calc R . .
C27 C 0.2884(4) 0.0561(4) 0.6453(3) 0.0580(10) Uani 1 1 d . . .
H27 H 0.2942 -0.0189 0.6274 0.07 Uiso 1 1 calc R . .
C28 C 0.2231(4) 0.0904(3) 0.7182(3) 0.0495(8) Uani 1 1 d . . .
C29 C 0.1696(4) 0.0181(4) 0.7706(3) 0.0585(10) Uani 1 1 d . . .
H29 H 0.1757 -0.0565 0.7569 0.07 Uiso 1 1 calc R . .
C30 C 0.1103(4) 0.0561(4) 0.8398(3) 0.0546(9) Uani 1 1 d . . .
H30 H 0.0742 0.0065 0.872 0.066 Uiso 1 1 calc R . .
C31 C 0.1023(3) 0.1718(3) 0.8642(3) 0.0458(7) Uani 1 1 d . . .
C32 C 0.0473(4) 0.2174(4) 0.9393(3) 0.0533(9) Uani 1 1 d . . .
H32 H 0.0091 0.1704 0.9729 0.064 Uiso 1 1 calc R . .
C33 C 0.0512(4) 0.3320(4) 0.9617(3) 0.0581(10) Uani 1 1 d . . .
H33 H 0.0185 0.3648 1.0123 0.07 Uiso 1 1 calc R . .
C34 C 0.1046(4) 0.3992(4) 0.9082(3) 0.0507(8) Uani 1 1 d . . .
H34 H 0.1057 0.4766 0.9241 0.061 Uiso 1 1 calc R . .
C35 C 0.1543(3) 0.2450(3) 0.8145(2) 0.0400(6) Uani 1 1 d . . .
C36 C 0.2156(3) 0.2039(3) 0.7395(2) 0.0409(7) Uani 1 1 d . . .
N1 N 0.4089(3) 0.5276(3) 0.8367(2) 0.0460(6) Uani 1 1 d . . .
N2 N 0.2256(3) 0.6104(3) 0.8191(2) 0.0424(6) Uani 1 1 d . . .
N3 N 0.2992(3) 0.5014(3) 0.6351(2) 0.0427(6) Uani 1 1 d . . .
N4 N 0.0666(3) 0.3752(3) 0.6520(2) 0.0417(6) Uani 1 1 d . . .
N5 N 0.2661(3) 0.2788(3) 0.6941(2) 0.0432(6) Uani 1 1 d . . .
N6 N 0.1537(3) 0.3576(3) 0.83576(19) 0.0410(6) Uani 1 1 d . . .
O6 O 0.3144(3) 0.1780(3) 0.2879(2) 0.0607(7) Uani 1 1 d . . .
O9 O 0.2175(3) 0.0199(3) 0.1388(2) 0.0604(7) Uani 1 1 d . . .
O7 O 0.2930(4) 0.3239(3) 0.2463(3) 0.0822(11) Uani 1 1 d . . .
O8 O 0.1555(5) 0.1365(4) 0.0826(3) 0.1101(18) Uani 1 1 d . . .
O10 O 0.2357(3) -0.1610(3) 0.13887(19) 0.0593(7) Uani 1 1 d . . .
O13 O 0.3511(3) -0.1268(3) 0.2869(2) 0.0634(8) Uani 1 1 d . . .
O11 O 0.2222(4) -0.3497(3) 0.0798(3) 0.0840(11) Uani 1 1 d . . .
O12 O 0.3596(5) -0.3088(4) 0.2482(3) 0.0912(13) Uani 1 1 d . . .
O2 O 0.4697(2) 0.0584(3) 0.22572(19) 0.0539(6) Uani 1 1 d . . .
O5 O 0.3928(2) 0.0810(2) 0.37936(17) 0.0461(5) Uani 1 1 d . . .
O3 O 0.6673(3) 0.1643(3) 0.2918(3) 0.0681(8) Uani 1 1 d . . .
O4 O 0.5828(3) 0.1519(3) 0.4564(2) 0.0647(8) Uani 1 1 d . . .
O1 O 0.1521(2) -0.0349(2) 0.30533(19) 0.0495(6) Uani 1 1 d . . .
O14 O 0.1540(4) 0.4516(5) 0.1944(3) 0.0840(11) Uani 1 1 d D . .
Co1 Co 0.23720(5) 0.44462(5) 0.74565(4) 0.03835(12) Uani 1 1 d . . .
Ta1 Ta 0.291901(14) -0.004905(14) 0.248250(10) 0.04151(7) Uani 1 1 d . . .
H7A H 0.022(5) -0.083(5) 0.379(4) 0.064(14) Uiso 1 1 d . . .
H7B H 0.161(5) -0.020(5) 0.432(4) 0.063(14) Uiso 1 1 d . . .
H14B H 0.222(4) 0.518(3) 0.218(5) 0.09(2) Uiso 1 1 d D . .
H14A H 0.176(8) 0.387(4) 0.187(8) 0.19(5) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C41 O7 1.205(6) . ?
C41 O6 1.289(5) . ?
C41 C42 1.528(7) . ?
C42 O8 1.197(6) . ?
C42 O9 1.313(6) . ?
C43 O11 1.211(5) . ?
C43 O10 1.311(5) . ?
C43 C44 1.517(7) . ?
C44 O12 1.208(6) . ?
C44 O13 1.291(5) . ?
C39 O3 1.207(5) . ?
C39 O2 1.307(5) . ?
C39 C40 1.557(5) . ?
C40 O4 1.198(5) . ?
C40 O5 1.285(4) . ?
C37 O1 1.411(5) . ?
C37 C38 1.505(7) . ?
C37 H7A 1.06(6) . ?
C37 H7B 0.96(5) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C1 N1 1.332(5) . ?
C1 C2 1.400(6) . ?
C1 H1 0.93 . ?
C2 C3 1.353(8) . ?
C2 H2 0.93 . ?
C3 C4 1.413(7) . ?
C3 H3 0.93 . ?
C4 C12 1.405(5) . ?
C4 C5 1.437(7) . ?
C5 C6 1.329(8) . ?
C5 H5 0.93 . ?
C6 C7 1.450(7) . ?
C6 H6 0.93 . ?
C7 C8 1.401(7) . ?
C7 C11 1.402(5) . ?
C8 C9 1.343(8) . ?
C8 H8 0.93 . ?
C9 C10 1.406(6) . ?
C9 H9 0.93 . ?
C10 N2 1.325(5) . ?
C10 H10 0.93 . ?
C11 N2 1.371(5) . ?
C11 C12 1.430(5) . ?
C12 N1 1.362(5) . ?
C13 N3 1.316(5) . ?
C13 C14 1.402(6) . ?
C13 H13 0.93 . ?
C14 C15 1.367(7) . ?
C14 H14 0.93 . ?
C15 C16 1.408(6) . ?
C15 H15 0.93 . ?
C16 C24 1.414(5) . ?
C16 C17 1.429(6) . ?
C17 C18 1.343(7) . ?
C17 H17 0.93 . ?
C18 C19 1.424(6) . ?
C18 H18 0.93 . ?
C19 C20 1.402(6) . ?
C19 C23 1.407(5) . ?
C20 C21 1.367(7) . ?
C20 H20 0.93 . ?
C21 C22 1.400(6) . ?
C21 H21 0.93 . ?
C22 N4 1.326(5) . ?
C22 H22 0.93 . ?
C23 N4 1.365(5) . ?
C23 C24 1.432(5) . ?
C24 N3 1.359(5) . ?
C25 N5 1.327(5) . ?
C25 C26 1.403(6) . ?
C25 H25 0.93 . ?
C26 C27 1.361(7) . ?
C26 H26 0.93 . ?
C27 C28 1.425(6) . ?
C27 H27 0.93 . ?
C28 C36 1.405(5) . ?
C28 C29 1.425(6) . ?
C29 C30 1.349(7) . ?
C29 H29 0.93 . ?
C30 C31 1.432(6) . ?
C30 H30 0.93 . ?
C31 C35 1.395(5) . ?
C31 C32 1.412(5) . ?
C32 C33 1.370(6) . ?
C32 H32 0.93 . ?
C33 C34 1.394(6) . ?
C33 H33 0.93 . ?
C34 N6 1.327(5) . ?
C34 H34 0.93 . ?
C35 N6 1.363(4) . ?
C35 C36 1.441(5) . ?
C36 N5 1.355(5) . ?
N1 Co1 2.133(3) . ?
N2 Co1 2.110(3) . ?
N3 Co1 2.135(3) . ?
N4 Co1 2.154(3) . ?
N5 Co1 2.146(3) . ?
N6 Co1 2.124(3) . ?
O6 Ta1 2.128(3) . ?
O9 Ta1 2.044(3) . ?
O10 Ta1 2.057(3) . ?
O13 Ta1 2.114(3) . ?
O2 Ta1 2.031(3) . ?
O5 Ta1 2.086(2) . ?
O1 Ta1 1.861(3) . ?
O14 H14B 0.90(2) . ?
O14 H14A 0.91(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
O7 C41 O6 126.2(5) . . ?
O7 C41 C42 123.1(4) . . ?
O6 C41 C42 110.7(4) . . ?
O8 C42 O9 124.3(5) . . ?
O8 C42 C41 123.8(5) . . ?
O9 C42 C41 111.8(4) . . ?
O11 C43 O10 124.3(5) . . ?
O11 C43 C44 123.4(4) . . ?
O10 C43 C44 112.2(3) . . ?
O12 C44 O13 126.7(5) . . ?
O12 C44 C43 122.5(4) . . ?
O13 C44 C43 110.6(4) . . ?
O3 C39 O2 126.0(4) . . ?
O3 C39 C40 121.6(4) . . ?
O2 C39 C40 112.4(3) . . ?
O4 C40 O5 126.0(4) . . ?
O4 C40 C39 121.4(4) . . ?
O5 C40 C39 112.6(3) . . ?
O1 C37 C38 111.7(4) . . ?
O1 C37 H7A 106(3) . . ?
C38 C37 H7A 116(3) . . ?
O1 C37 H7B 107(3) . . ?
C38 C37 H7B 111(3) . . ?
H7A C37 H7B 105(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C12 C4 C3 117.6(4) . . ?
C12 C4 C5 118.2(4) . . ?
C3 C4 C5 124.2(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C11 117.3(4) . . ?
C8 C7 C6 124.9(4) . . ?
C11 C7 C6 117.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 122.7(4) . . ?
N2 C11 C12 116.6(3) . . ?
C7 C11 C12 120.6(4) . . ?
N1 C12 C4 121.5(4) . . ?
N1 C12 C11 118.4(3) . . ?
C4 C12 C11 120.0(4) . . ?
N3 C13 C14 122.2(4) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C24 117.2(4) . . ?
C15 C16 C17 124.1(4) . . ?
C24 C16 C17 118.7(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C23 117.8(4) . . ?
C20 C19 C18 123.2(4) . . ?
C23 C19 C18 119.0(4) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.7(4) . . ?
N4 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N4 C23 C19 122.5(3) . . ?
N4 C23 C24 117.5(3) . . ?
C19 C23 C24 119.9(3) . . ?
N3 C24 C16 122.3(4) . . ?
N3 C24 C23 118.2(3) . . ?
C16 C24 C23 119.5(3) . . ?
N5 C25 C26 123.0(4) . . ?
N5 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C36 C28 C29 119.6(4) . . ?
C36 C28 C27 116.7(4) . . ?
C29 C28 C27 123.7(4) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C35 C31 C32 117.9(4) . . ?
C35 C31 C30 119.5(4) . . ?
C32 C31 C30 122.5(4) . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.7(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
N6 C34 C33 122.9(4) . . ?
N6 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N6 C35 C31 122.7(3) . . ?
N6 C35 C36 117.5(3) . . ?
C31 C35 C36 119.8(3) . . ?
N5 C36 C28 123.2(3) . . ?
N5 C36 C35 117.6(3) . . ?
C28 C36 C35 119.2(3) . . ?
C1 N1 C12 118.9(3) . . ?
C1 N1 Co1 128.5(3) . . ?
C12 N1 Co1 112.3(2) . . ?
C10 N2 C11 117.6(3) . . ?
C10 N2 Co1 128.6(3) . . ?
C11 N2 Co1 113.7(2) . . ?
C13 N3 C24 119.0(3) . . ?
C13 N3 Co1 128.0(3) . . ?
C24 N3 Co1 113.0(2) . . ?
C22 N4 C23 117.6(3) . . ?
C22 N4 Co1 129.8(3) . . ?
C23 N4 Co1 112.5(2) . . ?
C25 N5 C36 118.2(3) . . ?
C25 N5 Co1 128.8(3) . . ?
C36 N5 Co1 113.0(2) . . ?
C34 N6 C35 118.0(3) . . ?
C34 N6 Co1 128.6(3) . . ?
C35 N6 Co1 113.4(2) . . ?
C41 O6 Ta1 121.4(3) . . ?
C42 O9 Ta1 122.7(3) . . ?
C43 O10 Ta1 122.4(3) . . ?
C44 O13 Ta1 122.1(3) . . ?
C39 O2 Ta1 119.2(2) . . ?
C40 O5 Ta1 117.5(2) . . ?
C37 O1 Ta1 145.7(3) . . ?
H14B O14 H14A 108(4) . . ?
N2 Co1 N6 95.55(12) . . ?
N2 Co1 N1 78.81(12) . . ?
N6 Co1 N1 90.40(12) . . ?
N2 Co1 N3 92.52(11) . . ?
N6 Co1 N3 169.03(12) . . ?
N1 Co1 N3 98.47(12) . . ?
N2 Co1 N5 169.52(12) . . ?
N6 Co1 N5 78.39(12) . . ?
N1 Co1 N5 92.59(12) . . ?
N3 Co1 N5 94.68(11) . . ?
N2 Co1 N4 97.56(11) . . ?
N6 Co1 N4 93.28(12) . . ?
N1 Co1 N4 175.08(12) . . ?
N3 Co1 N4 78.26(12) . . ?
N5 Co1 N4 91.36(11) . . ?
O1 Ta1 O2 162.44(12) . . ?
O1 Ta1 O9 98.66(13) . . ?
O2 Ta1 O9 94.20(13) . . ?
O1 Ta1 O10 98.97(13) . . ?
O2 Ta1 O10 96.53(13) . . ?
O9 Ta1 O10 70.67(12) . . ?
O1 Ta1 O5 85.72(11) . . ?
O2 Ta1 O5 76.89(11) . . ?
O9 Ta1 O5 144.40(12) . . ?
O10 Ta1 O5 143.88(11) . . ?
O1 Ta1 O13 92.80(14) . . ?
O2 Ta1 O13 84.01(14) . . ?
O9 Ta1 O13 142.73(12) . . ?
O10 Ta1 O13 72.56(12) . . ?
O5 Ta1 O13 71.44(11) . . ?
O1 Ta1 O6 90.38(13) . . ?
O2 Ta1 O6 82.03(13) . . ?
O9 Ta1 O6 72.82(12) . . ?
O10 Ta1 O6 143.26(12) . . ?
O5 Ta1 O6 71.83(11) . . ?
O13 Ta1 O6 142.77(12) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 991418'
#######################################################################
#
#                 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_Fe-Ta

_audit_creation_date             2013-06-06T13:40:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H31 Fe1 N6 O14 Ta1'
_chemical_formula_sum            'C44 H31 Fe N6 O14 Ta'
_chemical_formula_weight         1104.55
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.424(5)
_cell_length_b                   12.763(5)
_cell_length_c                   15.546(5)
_cell_angle_alpha                108.799(5)
_cell_angle_beta                 92.492(5)
_cell_angle_gamma                108.397(5)
_cell_volume                     2009.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     1.54179

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.38420
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_method       'CCD, ω scans'
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_number            19287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         75.59
_diffrn_reflns_theta_full        75.59
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             8245
_reflns_number_gt                7928
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0615P)²+1.3770P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8245
_refine_ls_number_parameters     611
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4144(3) 0.5663(3) 0.6484(3) 0.0460(8) Uani 1 1 d . . .
H1 H 0.4762 0.5935 0.6993 0.055 Uiso 1 1 calc R . .
C2 C 0.4446(4) 0.5994(4) 0.5729(3) 0.0520(10) Uani 1 1 d . . .
H2 H 0.5248 0.6496 0.5748 0.062 Uiso 1 1 calc R . .
C3 C 0.3575(4) 0.5587(4) 0.4962(3) 0.0548(10) Uani 1 1 d . . .
H3 H 0.3782 0.5798 0.4454 0.066 Uiso 1 1 calc R . .
C4 C 0.2352(4) 0.4841(3) 0.4946(3) 0.0443(8) Uani 1 1 d . . .
C5 C 0.1355(4) 0.4355(4) 0.4180(3) 0.0526(9) Uani 1 1 d . . .
H5 H 0.151 0.4505 0.3641 0.063 Uiso 1 1 calc R . .
C6 C 0.0197(4) 0.3684(4) 0.4228(3) 0.0511(9) Uani 1 1 d . . .
H6 H -0.0431 0.3374 0.372 0.061 Uiso 1 1 calc R . .
C7 C -0.0081(3) 0.3439(3) 0.5049(3) 0.0419(7) Uani 1 1 d . . .
C8 C -0.1272(3) 0.2797(3) 0.5165(3) 0.0471(8) Uani 1 1 d . . .
H8 H -0.1943 0.2481 0.4687 0.057 Uiso 1 1 calc R . .
C9 C -0.1436(3) 0.2642(4) 0.5979(3) 0.0496(9) Uani 1 1 d . . .
H9 H -0.2225 0.2229 0.6065 0.059 Uiso 1 1 calc R . .
C10 C -0.0417(3) 0.3103(3) 0.6693(3) 0.0443(8) Uani 1 1 d . . .
H10 H -0.0551 0.2982 0.7245 0.053 Uiso 1 1 calc R . .
C11 C 0.0891(3) 0.3880(3) 0.5798(2) 0.0353(6) Uani 1 1 d . . .
C12 C 0.2117(3) 0.4579(3) 0.5746(2) 0.0369(7) Uani 1 1 d . . .
C13 C 0.3292(4) 0.2547(3) 0.6291(3) 0.0449(8) Uani 1 1 d . . .
H13 H 0.3641 0.306 0.5985 0.054 Uiso 1 1 calc R . .
C14 C 0.3447(4) 0.1451(4) 0.6021(3) 0.0526(9) Uani 1 1 d . . .
H14 H 0.3903 0.1251 0.5552 0.063 Uiso 1 1 calc R . .
C15 C 0.2931(4) 0.0674(4) 0.6446(3) 0.0505(9) Uani 1 1 d . . .
H15 H 0.301 -0.0067 0.6259 0.061 Uiso 1 1 calc R . .
C16 C 0.2276(3) 0.1007(3) 0.7174(3) 0.0425(7) Uani 1 1 d . . .
C17 C 0.1737(4) 0.0286(4) 0.7702(3) 0.0516(9) Uani 1 1 d . . .
H17 H 0.1798 -0.0458 0.7557 0.062 Uiso 1 1 calc R . .
C18 C 0.1144(4) 0.0673(4) 0.8403(3) 0.0486(8) Uani 1 1 d . . .
H18 H 0.0786 0.0183 0.8724 0.058 Uiso 1 1 calc R . .
C19 C 0.1055(3) 0.1833(3) 0.8665(3) 0.0403(7) Uani 1 1 d . . .
C20 C 0.0531(3) 0.2324(4) 0.9428(3) 0.0467(8) Uani 1 1 d . . .
H20 H 0.0154 0.1877 0.9774 0.056 Uiso 1 1 calc R . .
C21 C 0.0582(4) 0.3465(4) 0.9652(3) 0.0502(9) Uani 1 1 d . . .
H21 H 0.0269 0.381 1.0169 0.06 Uiso 1 1 calc R . .
C22 C 0.1104(3) 0.4115(3) 0.9108(2) 0.0419(7) Uani 1 1 d . . .
H22 H 0.1122 0.4888 0.9268 0.05 Uiso 1 1 calc R . .
C23 C 0.1565(3) 0.2543(3) 0.8163(2) 0.0346(6) Uani 1 1 d . . .
C24 C 0.2170(3) 0.2122(3) 0.7408(2) 0.0359(6) Uani 1 1 d . . .
C25 C 0.4838(3) 0.4757(4) 0.8482(3) 0.0473(8) Uani 1 1 d . . .
H25 H 0.4746 0.3991 0.8114 0.057 Uiso 1 1 calc R . .
C26 C 0.5904(4) 0.5417(5) 0.9152(3) 0.0571(10) Uani 1 1 d . . .
H26 H 0.6504 0.5089 0.923 0.069 Uiso 1 1 calc R . .
C27 C 0.6057(4) 0.6545(5) 0.9692(3) 0.0617(12) Uani 1 1 d . . .
H27 H 0.6769 0.6992 1.0134 0.074 Uiso 1 1 calc R . .
C28 C 0.5140(4) 0.7039(4) 0.9583(3) 0.0508(9) Uani 1 1 d . . .
C29 C 0.5181(4) 0.8201(4) 1.0118(3) 0.0651(13) Uani 1 1 d . . .
H29 H 0.5873 0.8702 1.0566 0.078 Uiso 1 1 calc R . .
C30 C 0.4253(5) 0.8583(4) 0.9991(3) 0.0630(13) Uani 1 1 d . . .
H30 H 0.4312 0.9341 1.0357 0.076 Uiso 1 1 calc R . .
C31 C 0.3157(4) 0.7858(3) 0.9302(3) 0.0484(9) Uani 1 1 d . . .
C32 C 0.2128(5) 0.8178(4) 0.9153(3) 0.0551(10) Uani 1 1 d . . .
H32 H 0.2127 0.8926 0.9489 0.066 Uiso 1 1 calc R . .
C33 C 0.1115(4) 0.7378(4) 0.8507(3) 0.0531(10) Uani 1 1 d . . .
H33 H 0.0421 0.758 0.8407 0.064 Uiso 1 1 calc R . .
C34 C 0.1129(3) 0.6249(3) 0.7994(3) 0.0441(8) Uani 1 1 d . . .
H34 H 0.0436 0.5718 0.7558 0.053 Uiso 1 1 calc R . .
C35 C 0.3105(3) 0.6712(3) 0.8762(2) 0.0396(7) Uani 1 1 d . . .
C36 C 0.4093(3) 0.6310(3) 0.8903(2) 0.0403(7) Uani 1 1 d . . .
C37 C 0.1088(4) -0.0096(4) 0.3873(3) 0.0562(10) Uani 1 1 d . . .
C38 C 0.0984(5) 0.1099(5) 0.4202(4) 0.0748(15) Uani 1 1 d . . .
H38A H 0.0674 0.123 0.4777 0.112 Uiso 1 1 calc R . .
H38B H 0.0419 0.1151 0.3755 0.112 Uiso 1 1 calc R . .
H38C H 0.1793 0.1686 0.4286 0.112 Uiso 1 1 calc R . .
C39 C 0.5636(3) 0.1173(3) 0.2942(3) 0.0445(8) Uani 1 1 d . . .
C40 C 0.5144(3) 0.1220(3) 0.3868(2) 0.0391(7) Uani 1 1 d . . .
C41 C 0.3417(4) -0.2272(3) 0.2313(3) 0.0503(9) Uani 1 1 d . . .
C42 C 0.2609(4) -0.2550(3) 0.1397(3) 0.0489(9) Uani 1 1 d . . .
C43 C 0.2083(5) 0.1137(4) 0.1328(4) 0.0619(11) Uani 1 1 d . . .
C44 C 0.2695(4) 0.2130(4) 0.2258(3) 0.0545(10) Uani 1 1 d . . .
N1 N 0.2991(3) 0.4964(2) 0.6504(2) 0.0374(6) Uani 1 1 d . . .
N2 N 0.0743(2) 0.3710(2) 0.66135(19) 0.0361(6) Uani 1 1 d . . .
N3 N 0.2662(3) 0.2895(3) 0.6970(2) 0.0371(6) Uani 1 1 d . . .
N4 N 0.1577(2) 0.3667(2) 0.83647(19) 0.0349(6) Uani 1 1 d . . .
N5 N 0.3943(3) 0.5186(3) 0.8348(2) 0.0389(6) Uani 1 1 d . . .
N6 N 0.2098(3) 0.5919(2) 0.8114(2) 0.0370(6) Uani 1 1 d . . .
O1 O 0.1544(2) -0.0347(2) 0.3030(2) 0.0481(6) Uani 1 1 d . . .
O2 O 0.4718(2) 0.0602(3) 0.22375(19) 0.0504(6) Uani 1 1 d . . .
O3 O 0.6707(3) 0.1622(3) 0.2913(3) 0.0646(8) Uani 1 1 d . . .
O4 O 0.5854(3) 0.1590(3) 0.4583(2) 0.0612(8) Uani 1 1 d . . .
O5 O 0.3938(2) 0.0850(2) 0.37830(17) 0.0417(5) Uani 1 1 d . . .
O6 O 0.3607(3) -0.1209(3) 0.2860(2) 0.0578(7) Uani 1 1 d . . .
O7 O 0.3758(4) -0.2999(3) 0.2483(3) 0.0826(12) Uani 1 1 d . . .
O8 O 0.2264(4) -0.3508(3) 0.0786(3) 0.0788(11) Uani 1 1 d . . .
O9 O 0.2348(3) -0.1639(2) 0.1377(2) 0.0526(7) Uani 1 1 d . . .
O10 O 0.2194(3) 0.0150(3) 0.1316(2) 0.0567(7) Uani 1 1 d . . .
O11 O 0.1573(6) 0.1264(4) 0.0707(4) 0.114(2) Uani 1 1 d . . .
O12 O 0.2816(5) 0.3155(3) 0.2397(3) 0.0866(13) Uani 1 1 d . . .
O13 O 0.3080(3) 0.1748(2) 0.2839(2) 0.0562(7) Uani 1 1 d . . .
O14 O 0.1715(4) 0.4722(5) 0.2090(4) 0.0873(13) Uani 1 1 d D . .
Fe1 Fe 0.23398(4) 0.43965(4) 0.74872(3) 0.03201(12) Uani 1 1 d . . .
Ta1 Ta 0.293301(13) -0.005105(12) 0.245253(10) 0.03696(7) Uani 1 1 d . . .
H14A H 0.231(5) 0.535(4) 0.252(4) 0.09(2) Uiso 1 1 d D . .
H14B H 0.205(5) 0.415(4) 0.189(5) 0.09(2) Uiso 1 1 d D . .
H37A H 0.162(6) -0.019(6) 0.443(5) 0.09(2) Uiso 1 1 d . . .
H37B H 0.028(6) -0.071(5) 0.384(4) 0.070(16) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.346(4) . ?
C1 C2 1.392(6) . ?
C1 H1 0.93 . ?
C2 C3 1.362(7) . ?
C2 H2 0.93 . ?
C3 C4 1.415(6) . ?
C3 H3 0.93 . ?
C4 C12 1.404(5) . ?
C4 C5 1.434(6) . ?
C5 C6 1.351(7) . ?
C5 H5 0.93 . ?
C6 C7 1.434(6) . ?
C6 H6 0.93 . ?
C7 C8 1.402(6) . ?
C7 C11 1.406(5) . ?
C8 C9 1.355(6) . ?
C8 H8 0.93 . ?
C9 C10 1.403(5) . ?
C9 H9 0.93 . ?
C10 N2 1.341(4) . ?
C10 H10 0.93 . ?
C11 N2 1.362(5) . ?
C11 C12 1.426(5) . ?
C12 N1 1.357(5) . ?
C13 N3 1.341(4) . ?
C13 C14 1.397(6) . ?
C13 H13 0.93 . ?
C14 C15 1.362(7) . ?
C14 H14 0.93 . ?
C15 C16 1.409(5) . ?
C15 H15 0.93 . ?
C16 C24 1.396(5) . ?
C16 C17 1.440(6) . ?
C17 C18 1.349(6) . ?
C17 H17 0.93 . ?
C18 C19 1.441(6) . ?
C18 H18 0.93 . ?
C19 C23 1.388(5) . ?
C19 C20 1.407(5) . ?
C20 C21 1.365(6) . ?
C20 H20 0.93 . ?
C21 C22 1.394(6) . ?
C21 H21 0.93 . ?
C22 N4 1.333(4) . ?
C22 H22 0.93 . ?
C23 N4 1.362(4) . ?
C23 C24 1.429(4) . ?
C24 N3 1.367(5) . ?
C25 N5 1.340(5) . ?
C25 C26 1.399(5) . ?
C25 H25 0.93 . ?
C26 C27 1.363(7) . ?
C26 H26 0.93 . ?
C27 C28 1.411(7) . ?
C27 H27 0.93 . ?
C28 C36 1.403(5) . ?
C28 C29 1.433(7) . ?
C29 C30 1.331(8) . ?
C29 H29 0.93 . ?
C30 C31 1.443(6) . ?
C30 H30 0.93 . ?
C31 C32 1.393(7) . ?
C31 C35 1.413(5) . ?
C32 C33 1.372(7) . ?
C32 H32 0.93 . ?
C33 C34 1.409(5) . ?
C33 H33 0.93 . ?
C34 N6 1.329(5) . ?
C34 H34 0.93 . ?
C35 N6 1.368(4) . ?
C35 C36 1.415(5) . ?
C36 N5 1.366(5) . ?
C37 O1 1.410(5) . ?
C37 C38 1.490(7) . ?
C37 H37A 1.09(7) . ?
C37 H37B 0.99(6) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 O3 1.186(5) . ?
C39 O2 1.316(5) . ?
C39 C40 1.558(5) . ?
C40 O4 1.208(5) . ?
C40 O5 1.293(4) . ?
C41 O7 1.208(6) . ?
C41 O6 1.290(5) . ?
C41 C42 1.536(6) . ?
C42 O8 1.211(5) . ?
C42 O9 1.297(5) . ?
C43 O11 1.186(7) . ?
C43 O10 1.299(6) . ?
C43 C44 1.535(7) . ?
C44 O12 1.215(6) . ?
C44 O13 1.278(6) . ?
N1 Fe1 1.972(3) . ?
N2 Fe1 1.987(3) . ?
N3 Fe1 1.983(3) . ?
N4 Fe1 1.974(3) . ?
N5 Fe1 1.978(3) . ?
N6 Fe1 1.986(3) . ?
O1 Ta1 1.852(3) . ?
O2 Ta1 2.033(3) . ?
O5 Ta1 2.085(3) . ?
O6 Ta1 2.112(3) . ?
O9 Ta1 2.053(3) . ?
O10 Ta1 2.050(3) . ?
O13 Ta1 2.126(3) . ?
O14 H14A 0.91(2) . ?
O14 H14B 0.91(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 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C12 C4 C3 116.6(4) . . ?
C12 C4 C5 118.9(4) . . ?
C3 C4 C5 124.6(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C11 117.1(4) . . ?
C8 C7 C6 124.3(4) . . ?
C11 C7 C6 118.5(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 124.0(3) . . ?
N2 C11 C12 115.6(3) . . ?
C7 C11 C12 120.4(3) . . ?
N1 C12 C4 124.2(3) . . ?
N1 C12 C11 116.0(3) . . ?
C4 C12 C11 119.8(3) . . ?
N3 C13 C14 123.0(4) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C24 C16 C15 117.5(4) . . ?
C24 C16 C17 118.1(3) . . ?
C15 C16 C17 124.3(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C20 117.1(4) . . ?
C23 C19 C18 118.7(3) . . ?
C20 C19 C18 124.1(4) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N4 C22 C21 122.3(4) . . ?
N4 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N4 C23 C19 124.0(3) . . ?
N4 C23 C24 115.9(3) . . ?
C19 C23 C24 120.0(3) . . ?
N3 C24 C16 123.6(3) . . ?
N3 C24 C23 115.5(3) . . ?
C16 C24 C23 120.8(3) . . ?
N5 C25 C26 122.6(4) . . ?
N5 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C36 C28 C27 116.5(4) . . ?
C36 C28 C29 117.9(4) . . ?
C27 C28 C29 125.6(4) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 122.1(4) . . ?
C29 C30 H30 119 . . ?
C31 C30 H30 119 . . ?
C32 C31 C35 117.5(4) . . ?
C32 C31 C30 125.4(4) . . ?
C35 C31 C30 117.1(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
N6 C34 C33 122.2(4) . . ?
N6 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N6 C35 C31 123.0(4) . . ?
N6 C35 C36 116.4(3) . . ?
C31 C35 C36 120.6(3) . . ?
N5 C36 C28 123.5(4) . . ?
N5 C36 C35 115.8(3) . . ?
C28 C36 C35 120.7(4) . . ?
O1 C37 C38 112.5(4) . . ?
O1 C37 H37A 114(4) . . ?
C38 C37 H37A 109(4) . . ?
O1 C37 H37B 111(3) . . ?
C38 C37 H37B 111(3) . . ?
H37A C37 H37B 98(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 O2 126.6(4) . . ?
O3 C39 C40 122.1(4) . . ?
O2 C39 C40 111.3(3) . . ?
O4 C40 O5 125.2(4) . . ?
O4 C40 C39 121.3(3) . . ?
O5 C40 C39 113.5(3) . . ?
O7 C41 O6 126.6(5) . . ?
O7 C41 C42 122.4(4) . . ?
O6 C41 C42 110.9(4) . . ?
O8 C42 O9 125.6(4) . . ?
O8 C42 C41 123.2(4) . . ?
O9 C42 C41 111.2(3) . . ?
O11 C43 O10 124.9(5) . . ?
O11 C43 C44 123.9(5) . . ?
O10 C43 C44 111.2(4) . . ?
O12 C44 O13 125.4(5) . . ?
O12 C44 C43 122.8(5) . . ?
O13 C44 C43 111.8(4) . . ?
C1 N1 C12 117.0(3) . . ?
C1 N1 Fe1 129.8(3) . . ?
C12 N1 Fe1 113.2(2) . . ?
C10 N2 C11 116.5(3) . . ?
C10 N2 Fe1 130.8(3) . . ?
C11 N2 Fe1 112.6(2) . . ?
C13 N3 C24 116.8(3) . . ?
C13 N3 Fe1 130.5(3) . . ?
C24 N3 Fe1 112.7(2) . . ?
C22 N4 C23 117.3(3) . . ?
C22 N4 Fe1 129.8(3) . . ?
C23 N4 Fe1 113.0(2) . . ?
C25 N5 C36 117.6(3) . . ?
C25 N5 Fe1 129.4(3) . . ?
C36 N5 Fe1 112.9(2) . . ?
C34 N6 C35 117.9(3) . . ?
C34 N6 Fe1 129.8(3) . . ?
C35 N6 Fe1 112.3(2) . . ?
C37 O1 Ta1 145.8(3) . . ?
C39 O2 Ta1 120.0(2) . . ?
C40 O5 Ta1 117.2(2) . . ?
C41 O6 Ta1 121.7(3) . . ?
C42 O9 Ta1 123.5(3) . . ?
C43 O10 Ta1 123.0(3) . . ?
C44 O13 Ta1 120.7(3) . . ?
H14A O14 H14B 107(4) . . ?
N1 Fe1 N4 173.79(12) . . ?
N1 Fe1 N5 95.12(13) . . ?
N4 Fe1 N5 89.86(12) . . ?
N1 Fe1 N3 93.32(12) . . ?
N4 Fe1 N3 82.68(12) . . ?
N5 Fe1 N3 93.09(12) . . ?
N1 Fe1 N6 90.02(12) . . ?
N4 Fe1 N6 94.31(12) . . ?
N5 Fe1 N6 82.63(13) . . ?
N3 Fe1 N6 174.80(12) . . ?
N1 Fe1 N2 82.44(12) . . ?
N4 Fe1 N2 92.78(12) . . ?
N5 Fe1 N2 176.06(13) . . ?
N3 Fe1 N2 90.15(12) . . ?
N6 Fe1 N2 94.25(12) . . ?
O1 Ta1 O2 161.74(12) . . ?
O1 Ta1 O10 100.50(14) . . ?
O2 Ta1 O10 92.95(13) . . ?
O1 Ta1 O9 97.17(12) . . ?
O2 Ta1 O9 98.89(12) . . ?
O10 Ta1 O9 70.80(12) . . ?
O1 Ta1 O5 85.11(11) . . ?
O2 Ta1 O5 76.79(10) . . ?
O10 Ta1 O5 144.28(12) . . ?
O9 Ta1 O5 144.05(12) . . ?
O1 Ta1 O6 93.31(14) . . ?
O2 Ta1 O6 83.29(14) . . ?
O10 Ta1 O6 142.15(12) . . ?
O9 Ta1 O6 72.62(12) . . ?
O5 Ta1 O6 71.43(11) . . ?
O1 Ta1 O13 89.70(13) . . ?
O2 Ta1 O13 82.45(13) . . ?
O10 Ta1 O13 72.96(12) . . ?
O9 Ta1 O13 143.75(12) . . ?
O5 Ta1 O13 71.82(11) . . ?
O6 Ta1 O13 142.70(12) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 991419'
