#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/62/4336214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336214
loop_
_publ_author_name
'Rui F. Munhá'
'Ryan A. Zarkesh'
'Alan F. Heyduk'
_publ_section_title
;
 Tuning the Electronic and Steric Parameters of a Redox-Active Tris(amido)
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11244
_journal_page_last               11255
_journal_paper_doi               10.1021/ic401496w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C54.5 H63 Cl2 N4 O2 Ta'
_chemical_formula_weight         1057.94
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                108.9610(10)
_cell_angle_beta                 101.4700(10)
_cell_angle_gamma                91.2710(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9766(7)
_cell_length_b                   13.0697(9)
_cell_length_c                   19.1327(13)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.31
_cell_volume                     2532.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25586
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0344P)²+2.0837P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8482
_reflns_number_total             9282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic401496w_si_002_5.cif
_cod_data_source_block           afh358
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C54.50 H63 Cl2 N4 O2 Ta'
_cod_database_code               4336214
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ta1 Ta 0.57754(2) 0.12780(2) 0.34011(2) 0.01743(5) Uani 1 1 d . . .
Cl1 Cl 0.73508(7) 0.27928(6) 0.41304(4) 0.02369(16) Uani 1 1 d . . .
Cl2 Cl 0.42319(8) -0.02734(7) 0.29874(4) 0.02729(17) Uani 1 1 d . . .
N1 N 0.5968(2) 0.11353(19) 0.45697(14) 0.0173(5) Uani 1 1 d . . .
N2 N 0.7177(2) 0.0209(2) 0.34875(14) 0.0205(6) Uani 1 1 d . . .
N3 N 0.4442(2) 0.2256(2) 0.39031(14) 0.0211(6) Uani 1 1 d . . .
N4 N 0.5727(2) 0.1512(2) 0.25234(14) 0.0207(5) Uani 1 1 d . . .
O1 O 0.9460(2) -0.16145(19) 0.51177(13) 0.0286(5) Uani 1 1 d . . .
O2 O 0.2936(2) 0.36761(18) 0.62288(12) 0.0272(5) Uani 1 1 d . . .
C1 C 0.6883(3) 0.0532(2) 0.47529(17) 0.0184(6) Uani 1 1 d . . .
C2 C 0.7509(3) 0.0004(2) 0.41420(17) 0.0173(6) Uani 1 1 d . . .
C3 C 0.8409(3) -0.0722(2) 0.42766(17) 0.0206(6) Uani 1 1 d . . .
H3 H 0.8829 -0.1085 0.3890 0.025 Uiso 1 1 calc R U .
C4 C 0.8671(3) -0.0899(3) 0.49535(18) 0.0234(7) Uani 1 1 d . . .
C5 C 0.8138(3) -0.0312(3) 0.55634(19) 0.0266(7) Uani 1 1 d . . .
H5 H 0.8377 -0.0410 0.6041 0.032 Uiso 1 1 calc R U .
C6 C 0.7290(3) 0.0385(3) 0.54642(18) 0.0240(7) Uani 1 1 d . . .
H6 H 0.6955 0.0790 0.5881 0.029 Uiso 1 1 calc R U .
C7 C 1.0062(3) -0.2227(3) 0.4543(2) 0.0301(8) Uani 1 1 d . . .
H7A H 0.9432 -0.2651 0.4095 0.045 Uiso 1 1 calc R U .
H7B H 1.0587 -0.2721 0.4731 0.045 Uiso 1 1 calc R U .
H7C H 1.0583 -0.1732 0.4410 0.045 Uiso 1 1 calc R U .
C8 C 0.7814(3) -0.0300(3) 0.28555(18) 0.0281(8) Uani 1 1 d . . .
H8 H 0.8333 -0.0853 0.2994 0.034 Uiso 1 1 calc R U .
C9 C 0.6881(4) -0.0883(3) 0.21248(19) 0.0359(9) Uani 1 1 d . . .
H9A H 0.6331 -0.1417 0.2205 0.054 Uiso 1 1 calc R U .
H9B H 0.7327 -0.1257 0.1732 0.054 Uiso 1 1 calc R U .
H9C H 0.6381 -0.0355 0.1964 0.054 Uiso 1 1 calc R U .
C10 C 0.8687(3) 0.0553(3) 0.2779(2) 0.0380(9) Uani 1 1 d . . .
H10A H 0.8197 0.1077 0.2606 0.057 Uiso 1 1 calc R U .
H10B H 0.9184 0.0202 0.2410 0.057 Uiso 1 1 calc R U .
H10C H 0.9244 0.0932 0.3271 0.057 Uiso 1 1 calc R U .
C11 C 0.5159(3) 0.1668(2) 0.49658(17) 0.0181(6) Uani 1 1 d . . .
C12 C 0.4392(3) 0.2347(2) 0.46138(17) 0.0189(6) Uani 1 1 d . . .
C13 C 0.3666(3) 0.3074(2) 0.50620(17) 0.0212(7) Uani 1 1 d . . .
H13 H 0.3231 0.3583 0.4874 0.025 Uiso 1 1 calc R U .
C14 C 0.3595(3) 0.3038(2) 0.57594(18) 0.0223(7) Uani 1 1 d . . .
C15 C 0.4208(3) 0.2267(3) 0.60480(18) 0.0222(7) Uani 1 1 d . . .
H15 H 0.4085 0.2213 0.6513 0.027 Uiso 1 1 calc R U .
C16 C 0.4960(3) 0.1612(2) 0.56697(17) 0.0205(6) Uani 1 1 d . . .
H16 H 0.5366 0.1104 0.5873 0.025 Uiso 1 1 calc R U .
C17 C 0.2299(3) 0.4500(3) 0.6005(2) 0.0319(8) Uani 1 1 d . . .
H17A H 0.2905 0.5006 0.5942 0.048 Uiso 1 1 calc R U .
H17B H 0.1860 0.4895 0.6396 0.048 Uiso 1 1 calc R U .
H17C H 0.1694 0.4162 0.5525 0.048 Uiso 1 1 calc R U .
C18 C 0.3602(3) 0.2870(3) 0.35013(19) 0.0277(7) Uani 1 1 d . . .
H18 H 0.2979 0.3168 0.3813 0.033 Uiso 1 1 calc R U .
C19 C 0.2885(3) 0.2119(3) 0.2735(2) 0.0342(8) Uani 1 1 d . . .
H19A H 0.3468 0.1845 0.2405 0.051 Uiso 1 1 calc R U .
H19B H 0.2280 0.2521 0.2504 0.051 Uiso 1 1 calc R U .
H19C H 0.2443 0.1508 0.2800 0.051 Uiso 1 1 calc R U .
C20 C 0.4347(3) 0.3827(3) 0.3452(2) 0.0337(8) Uani 1 1 d . . .
H20A H 0.4737 0.4311 0.3964 0.051 Uiso 1 1 calc R U .
H20B H 0.3789 0.4226 0.3190 0.051 Uiso 1 1 calc R U .
H20C H 0.4997 0.3562 0.3171 0.051 Uiso 1 1 calc R U .
C21 C 0.5808(3) 0.1831(2) 0.19105(17) 0.0202(6) Uani 1 1 d . . .
C22 C 0.6563(3) 0.2756(3) 0.20102(18) 0.0249(7) Uani 1 1 d . . .
H22 H 0.7036 0.3162 0.2501 0.030 Uiso 1 1 calc R U .
C23 C 0.6635(3) 0.3095(3) 0.14051(19) 0.0288(8) Uani 1 1 d . . .
H23 H 0.7163 0.3730 0.1491 0.035 Uiso 1 1 calc R U .
C24 C 0.5964(3) 0.2540(3) 0.06790(18) 0.0299(8) Uani 1 1 d . . .
C25 C 0.5219(3) 0.1609(3) 0.05835(19) 0.0318(8) Uani 1 1 d . . .
H25 H 0.4753 0.1200 0.0091 0.038 Uiso 1 1 calc R U .
C26 C 0.5135(3) 0.1262(3) 0.11812(19) 0.0279(7) Uani 1 1 d . . .
H26 H 0.4610 0.0625 0.1094 0.033 Uiso 1 1 calc R U .
C27 C 0.5996(4) 0.2919(3) 0.0003(2) 0.0448(10) Uani 1 1 d . . .
C28 C 0.6342(5) 0.2050(4) -0.0630(2) 0.0643(14) Uani 1 1 d . . .
H28A H 0.7193 0.1878 -0.0467 0.096 Uiso 1 1 calc R U .
H28B H 0.6300 0.2301 -0.1063 0.096 Uiso 1 1 calc R U .
H28C H 0.5760 0.1399 -0.0777 0.096 Uiso 1 1 calc R U .
C29 C 0.6717(7) 0.3997(4) 0.0223(3) 0.095(2) Uani 1 1 d . . .
H29A H 0.7606 0.3929 0.0392 0.142 Uiso 1 1 calc R U .
H29B H 0.6421 0.4522 0.0636 0.142 Uiso 1 1 calc R U .
H29C H 0.6599 0.4248 -0.0213 0.142 Uiso 1 1 calc R U .
C30 C 0.4620(5) 0.3141(4) -0.0324(3) 0.0706(15) Uani 1 1 d . . .
H30A H 0.4615 0.3367 -0.0765 0.106 Uiso 1 1 calc R U .
H30B H 0.4336 0.3718 0.0066 0.106 Uiso 1 1 calc R U .
H30C H 0.4060 0.2475 -0.0475 0.106 Uiso 1 1 calc R U .
C31 C 0.3354(6) 0.5074(4) 0.1640(3) 0.0636(14) Uani 1 1 d . . .
C32 C 0.3167(5) 0.3968(4) 0.1400(2) 0.0500(11) Uani 1 1 d . . .
H32 H 0.3827 0.3562 0.1531 0.060 Uiso 1 1 calc R U .
C33 C 0.2059(6) 0.3444(5) 0.0978(3) 0.0699(15) Uani 1 1 d . . .
H33 H 0.1946 0.2673 0.0815 0.084 Uiso 1 1 calc R U .
C34 C 0.1089(6) 0.4017(9) 0.0783(3) 0.112(3) Uani 1 1 d . . .
H34 H 0.0308 0.3643 0.0488 0.135 Uiso 1 1 calc R U .
C35 C 0.1245(11) 0.5070(10) 0.1004(5) 0.142(5) Uani 1 1 d . . .
H35 H 0.0574 0.5457 0.0858 0.170 Uiso 1 1 calc R U .
C36 C 0.2356(9) 0.5640(5) 0.1443(4) 0.095(3) Uani 1 1 d . . .
H36 H 0.2441 0.6412 0.1610 0.114 Uiso 1 1 calc R U .
C37 C 0.4552(7) 0.5651(6) 0.2094(3) 0.140(4) Uani 1 1 d . . .
H37A H 0.4793 0.5427 0.2540 0.210 Uiso 1 1 calc R U .
H37B H 0.4480 0.6435 0.2257 0.210 Uiso 1 1 calc R U .
H37C H 0.5189 0.5478 0.1790 0.210 Uiso 1 1 calc R U .
C41 C 0.9220(3) 0.7121(3) 0.1930(2) 0.0349(8) Uani 1 1 d . . .
C42 C 0.9090(4) 0.7348(3) 0.1258(2) 0.0391(9) Uani 1 1 d . . .
H42 H 0.8392 0.7017 0.0856 0.047 Uiso 1 1 calc R U .
C43 C 0.9958(4) 0.8044(3) 0.1167(2) 0.0431(10) Uani 1 1 d . . .
H43 H 0.9847 0.8192 0.0706 0.052 Uiso 1 1 calc R U .
C44 C 1.0983(4) 0.8524(3) 0.1737(2) 0.0435(10) Uani 1 1 d . . .
H44 H 1.1580 0.9004 0.1672 0.052 Uiso 1 1 calc R U .
C45 C 1.1134(4) 0.8304(3) 0.2399(2) 0.0431(10) Uani 1 1 d . . .
H45 H 1.1843 0.8627 0.2796 0.052 Uiso 1 1 calc R U .
C46 C 1.0262(3) 0.7614(3) 0.2493(2) 0.0380(9) Uani 1 1 d . . .
H46 H 1.0380 0.7472 0.2957 0.046 Uiso 1 1 calc R U .
C47 C 0.8279(4) 0.6378(4) 0.2043(3) 0.0556(12) Uani 1 1 d . . .
H47A H 0.7488 0.6315 0.1682 0.083 Uiso 1 1 calc R U .
H47B H 0.8149 0.6672 0.2561 0.083 Uiso 1 1 calc R U .
H47C H 0.8585 0.5658 0.1961 0.083 Uiso 1 1 calc R U .
C51 C 0.8437(3) 0.4678(3) 0.64499(19) 0.0248(7) Uani 1 1 d . . .
C52 C 0.8709(3) 0.5051(3) 0.58900(19) 0.0278(7) Uani 1 1 d . . .
H52 H 0.8306 0.4689 0.5376 0.033 Uiso 1 1 calc R U .
C53 C 0.9563(3) 0.5951(3) 0.6076(2) 0.0326(8) Uani 1 1 d . . .
H53 H 0.9738 0.6199 0.5688 0.039 Uiso 1 1 calc R U .
C54 C 1.0156(3) 0.6480(3) 0.6815(2) 0.0351(9) Uani 1 1 d . . .
H54 H 1.0737 0.7096 0.6939 0.042 Uiso 1 1 calc R U .
C55 C 0.9904(3) 0.6114(3) 0.7378(2) 0.0384(9) Uani 1 1 d . . .
H55 H 1.0317 0.6476 0.7890 0.046 Uiso 1 1 calc R U .
C56 C 0.9051(3) 0.5222(3) 0.7197(2) 0.0326(8) Uani 1 1 d . . .
H56 H 0.8882 0.4978 0.7588 0.039 Uiso 1 1 calc R U .
C57 C 0.7479(3) 0.3728(3) 0.6255(2) 0.0311(8) Uani 1 1 d . . .
H57A H 0.6647 0.3938 0.6094 0.047 Uiso 1 1 calc R U .
H57B H 0.7503 0.3510 0.6702 0.047 Uiso 1 1 calc R U .
H57C H 0.7665 0.3117 0.5844 0.047 Uiso 1 1 calc R U .
C61 C -0.0547(10) 0.0126(9) 0.0170(7) 0.070(3) Uiso 0.5 1 d . . P
C62 C -0.1361(7) 0.0545(6) 0.0672(5) 0.110(2) Uiso 1 1 d . . .
C63 C 0.0020(9) 0.0848(8) 0.0992(6) 0.060(2) Uiso 0.5 1 d . . P
C64 C 0.0811(5) 0.0452(5) 0.0537(3) 0.0761(16) Uiso 1 1 d . . .
C65 C 0.1589(11) 0.0063(10) 0.0057(7) 0.076(3) Uiso 0.5 1 d . . P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N4 Ta1 N2 106.24(10) . .
N4 Ta1 N3 105.30(10) . .
N2 Ta1 N3 148.39(10) . .
N4 Ta1 N1 174.28(10) . .
N2 Ta1 N1 74.30(9) . .
N3 Ta1 N1 74.11(9) . .
N4 Ta1 Cl2 100.52(8) . .
N2 Ta1 Cl2 88.21(7) . .
N3 Ta1 Cl2 88.17(7) . .
N1 Ta1 Cl2 85.17(6) . .
N4 Ta1 Cl1 93.99(8) . .
N2 Ta1 Cl1 88.30(7) . .
N3 Ta1 Cl1 87.43(7) . .
N1 Ta1 Cl1 80.31(6) . .
Cl2 Ta1 Cl1 165.47(3) . .
C11 N1 C1 130.6(3) . .
C11 N1 Ta1 114.68(19) . .
C1 N1 Ta1 114.71(19) . .
C2 N2 C8 119.6(2) . .
C2 N2 Ta1 118.3(2) . .
C8 N2 Ta1 122.15(19) . .
C12 N3 C18 119.4(3) . .
C12 N3 Ta1 118.2(2) . .
C18 N3 Ta1 122.43(19) . .
C21 N4 Ta1 171.4(2) . .
C4 O1 C7 117.8(2) . .
C14 O2 C17 118.3(2) . .
N1 C1 C6 127.0(3) . .
N1 C1 C2 114.4(3) . .
C6 C1 C2 118.6(3) . .
N2 C2 C3 124.7(3) . .
N2 C2 C1 118.1(3) . .
C3 C2 C1 117.2(3) . .
C4 C3 C2 120.8(3) . .
O1 C4 C3 124.9(3) . .
O1 C4 C5 113.7(3) . .
C3 C4 C5 121.4(3) . .
C6 C5 C4 119.8(3) . .
C5 C6 C1 121.8(3) . .
N2 C8 C9 111.4(3) . .
N2 C8 C10 109.6(3) . .
C9 C8 C10 112.5(3) . .
N1 C11 C16 126.8(3) . .
N1 C11 C12 114.9(3) . .
C16 C11 C12 118.3(3) . .
N3 C12 C13 124.9(3) . .
N3 C12 C11 117.6(3) . .
C13 C12 C11 117.5(3) . .
C14 C13 C12 120.3(3) . .
O2 C14 C13 125.6(3) . .
O2 C14 C15 113.2(3) . .
C13 C14 C15 121.2(3) . .
C16 C15 C14 120.6(3) . .
C15 C16 C11 121.1(3) . .
N3 C18 C20 110.0(3) . .
N3 C18 C19 110.9(3) . .
C20 C18 C19 113.1(3) . .
N4 C21 C22 120.3(3) . .
N4 C21 C26 122.2(3) . .
C22 C21 C26 117.5(3) . .
C23 C22 C21 120.9(3) . .
C22 C23 C24 122.1(3) . .
C23 C24 C25 116.6(3) . .
C23 C24 C27 123.1(3) . .
C25 C24 C27 120.3(3) . .
C26 C25 C24 122.0(3) . .
C25 C26 C21 120.9(3) . .
C28 C27 C29 114.9(4) . .
C28 C27 C24 111.5(3) . .
C29 C27 C24 113.1(3) . .
C28 C27 C30 105.2(4) . .
C29 C27 C30 103.1(4) . .
C24 C27 C30 108.1(3) . .
C32 C31 C36 117.7(6) . .
C32 C31 C37 121.4(6) . .
C36 C31 C37 120.9(6) . .
C33 C32 C31 120.9(5) . .
C32 C33 C34 120.5(6) . .
C35 C34 C33 119.7(8) . .
C34 C35 C36 121.8(8) . .
C35 C36 C31 119.4(6) . .
C46 C41 C42 117.0(4) . .
C46 C41 C47 121.1(4) . .
C42 C41 C47 121.9(4) . .
C43 C42 C41 121.1(4) . .
C44 C43 C42 120.7(4) . .
C45 C44 C43 119.1(4) . .
C44 C45 C46 120.2(4) . .
C45 C46 C41 121.9(4) . .
C52 C51 C56 118.2(3) . .
C52 C51 C57 120.9(3) . .
C56 C51 C57 120.9(3) . .
C51 C52 C53 120.6(3) . .
C54 C53 C52 120.4(3) . .
C53 C54 C55 119.7(3) . .
C54 C55 C56 120.2(3) . .
C55 C56 C51 120.8(3) . .
C65 C61 C64 68.4(9) 2 2
C65 C61 C62 61.4(8) 2 .
C64 C61 C62 129.7(10) 2 .
C65 C61 C61 134.0(15) 2 2
C64 C61 C61 65.6(9) 2 2
C62 C61 C61 164.6(14) . 2
C65 C61 C64 174.7(13) 2 .
C64 C61 C64 116.9(9) 2 .
C62 C61 C64 113.4(9) . .
C61 C61 C64 51.2(7) 2 .
C65 C61 C63 122.3(12) 2 .
C64 C61 C63 169.1(10) 2 .
C62 C61 C63 61.0(7) . .
C61 C61 C63 103.6(11) 2 .
C64 C61 C63 52.4(6) . .
C65 C62 C61 48.2(7) 2 .
C65 C62 C63 111.3(9) 2 .
C61 C62 C63 63.2(7) . .
C64 C63 C62 118.2(8) . .
C64 C63 C61 62.4(6) . .
C62 C63 C61 55.8(6) . .
C61 C64 C63 128.3(8) 2 .
C61 C64 C65 50.4(7) 2 .
C63 C64 C65 178.0(9) . .
C61 C64 C61 63.1(9) 2 .
C63 C64 C61 65.2(6) . .
C65 C64 C61 113.5(8) . .
C61 C65 C62 70.4(9) 2 2
C61 C65 C64 61.3(9) 2 .
C62 C65 C64 131.7(11) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 N4 1.793(2) .
Ta1 N2 2.119(2) .
Ta1 N3 2.132(3) .
Ta1 N1 2.272(2) .
Ta1 Cl2 2.4248(8) .
Ta1 Cl1 2.4393(8) .
N1 C11 1.342(4) .
N1 C1 1.352(4) .
N2 C2 1.347(4) .
N2 C8 1.493(4) .
N3 C12 1.338(4) .
N3 C18 1.495(4) .
N4 C21 1.383(4) .
O1 C4 1.357(4) .
O1 C7 1.424(4) .
O2 C14 1.350(4) .
O2 C17 1.430(4) .
C1 C6 1.421(4) .
C1 C2 1.460(4) .
C2 C3 1.428(4) .
C3 C4 1.365(4) .
C4 C5 1.415(5) .
C5 C6 1.346(4) .
C8 C9 1.512(5) .
C8 C10 1.516(5) .
C11 C16 1.431(4) .
C11 C12 1.465(4) .
C12 C13 1.431(4) .
C13 C14 1.368(4) .
C14 C15 1.420(4) .
C15 C16 1.343(4) .
C18 C20 1.518(5) .
C18 C19 1.518(5) .
C21 C22 1.388(4) .
C21 C26 1.392(4) .
C22 C23 1.383(5) .
C23 C24 1.383(5) .
C24 C25 1.391(5) .
C24 C27 1.534(5) .
C25 C26 1.378(5) .
C27 C28 1.487(6) .
C27 C29 1.490(6) .
C27 C30 1.587(7) .
C31 C32 1.365(6) .
C31 C36 1.394(9) .
C31 C37 1.459(8) .
C32 C33 1.346(7) .
C33 C34 1.375(9) .
C34 C35 1.298(12) .
C35 C36 1.376(12) .
C41 C46 1.382(5) .
C41 C42 1.392(5) .
C41 C47 1.496(6) .
C42 C43 1.376(6) .
C43 C44 1.373(6) .
C44 C45 1.369(6) .
C45 C46 1.377(6) .
C51 C52 1.391(5) .
C51 C56 1.392(5) .
C51 C57 1.508(5) .
C52 C53 1.391(5) .
C53 C54 1.371(5) .
C54 C55 1.384(5) .
C55 C56 1.385(5) .
C61 C65 1.130(14) 2
C61 C64 1.286(12) 2
C61 C62 1.428(12) .
C61 C61 1.47(2) 2
C61 C64 1.503(12) .
C61 C63 1.540(15) .
C62 C65 1.330(13) 2
C62 C63 1.509(12) .
C63 C64 1.344(11) .
C64 C61 1.286(12) 2
C64 C65 1.363(13) .
C65 C61 1.130(14) 2
C65 C62 1.330(13) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C11 N1 C1 C6 -5.9(5) . .
Ta1 N1 C1 C6 173.8(2) . .
C11 N1 C1 C2 175.3(3) . .
Ta1 N1 C1 C2 -5.1(3) . .
C8 N2 C2 C3 -3.1(4) . .
Ta1 N2 C2 C3 178.0(2) . .
C8 N2 C2 C1 178.9(3) . .
Ta1 N2 C2 C1 0.0(3) . .
N1 C1 C2 N2 3.5(4) . .
C6 C1 C2 N2 -175.4(3) . .
N1 C1 C2 C3 -174.6(3) . .
C6 C1 C2 C3 6.4(4) . .
N2 C2 C3 C4 -178.6(3) . .
C1 C2 C3 C4 -0.6(4) . .
C7 O1 C4 C3 0.1(5) . .
C7 O1 C4 C5 -178.8(3) . .
C2 C3 C4 O1 176.3(3) . .
C2 C3 C4 C5 -4.9(5) . .
O1 C4 C5 C6 -176.7(3) . .
C3 C4 C5 C6 4.4(5) . .
C4 C5 C6 C1 1.8(5) . .
N1 C1 C6 C5 174.1(3) . .
C2 C1 C6 C5 -7.1(5) . .
C2 N2 C8 C9 127.7(3) . .
Ta1 N2 C8 C9 -53.5(3) . .
C2 N2 C8 C10 -107.1(3) . .
Ta1 N2 C8 C10 71.7(3) . .
C1 N1 C11 C16 -8.7(5) . .
Ta1 N1 C11 C16 171.6(2) . .
C1 N1 C11 C12 173.0(3) . .
Ta1 N1 C11 C12 -6.7(3) . .
C18 N3 C12 C13 -6.0(4) . .
Ta1 N3 C12 C13 171.8(2) . .
C18 N3 C12 C11 175.3(3) . .
Ta1 N3 C12 C11 -6.9(4) . .
N1 C11 C12 N3 9.1(4) . .
C16 C11 C12 N3 -169.4(3) . .
N1 C11 C12 C13 -169.7(3) . .
C16 C11 C12 C13 11.8(4) . .
N3 C12 C13 C14 174.3(3) . .
C11 C12 C13 C14 -7.0(4) . .
C17 O2 C14 C13 -3.2(5) . .
C17 O2 C14 C15 178.8(3) . .
C12 C13 C14 O2 -179.6(3) . .
C12 C13 C14 C15 -1.7(5) . .
O2 C14 C15 C16 -176.2(3) . .
C13 C14 C15 C16 5.7(5) . .
C14 C15 C16 C11 -0.4(5) . .
N1 C11 C16 C15 173.4(3) . .
C12 C11 C16 C15 -8.3(4) . .
C12 N3 C18 C20 105.8(3) . .
Ta1 N3 C18 C20 -71.8(3) . .
C12 N3 C18 C19 -128.3(3) . .
Ta1 N3 C18 C19 54.0(3) . .
N4 C21 C22 C23 -178.8(3) . .
C26 C21 C22 C23 0.1(5) . .
C21 C22 C23 C24 0.3(5) . .
C22 C23 C24 C25 -0.8(5) . .
C22 C23 C24 C27 178.0(4) . .
C23 C24 C25 C26 0.9(5) . .
C27 C24 C25 C26 -177.9(4) . .
C24 C25 C26 C21 -0.5(6) . .
N4 C21 C26 C25 178.9(3) . .
C22 C21 C26 C25 0.0(5) . .
C23 C24 C27 C28 125.6(4) . .
C25 C24 C27 C28 -55.7(5) . .
C23 C24 C27 C29 -5.7(6) . .
C25 C24 C27 C29 173.0(4) . .
C23 C24 C27 C30 -119.2(4) . .
C25 C24 C27 C30 59.4(5) . .
C36 C31 C32 C33 0.8(7) . .
C37 C31 C32 C33 -179.7(5) . .
C31 C32 C33 C34 -0.2(8) . .
C32 C33 C34 C35 0.3(9) . .
C33 C34 C35 C36 -1.1(10) . .
C34 C35 C36 C31 1.8(10) . .
C32 C31 C36 C35 -1.6(8) . .
C37 C31 C36 C35 178.9(5) . .
C46 C41 C42 C43 -0.8(5) . .
C47 C41 C42 C43 179.3(4) . .
C41 C42 C43 C44 0.6(6) . .
C42 C43 C44 C45 0.0(6) . .
C43 C44 C45 C46 -0.5(6) . .
C44 C45 C46 C41 0.3(6) . .
C42 C41 C46 C45 0.3(6) . .
C47 C41 C46 C45 -179.7(4) . .
C56 C51 C52 C53 -0.5(5) . .
C57 C51 C52 C53 177.9(3) . .
C51 C52 C53 C54 0.3(5) . .
C52 C53 C54 C55 0.2(5) . .
C53 C54 C55 C56 -0.4(5) . .
C54 C55 C56 C51 0.2(5) . .
C52 C51 C56 C55 0.3(5) . .
C57 C51 C56 C55 -178.1(3) . .
C64 C61 C62 C65 0.9(11) 2 2
C61 C61 C62 C65 174(6) 2 2
C64 C61 C62 C65 178.9(14) . 2
C63 C61 C62 C65 178.1(11) . 2
C65 C61 C62 C63 -178.1(11) 2 .
C64 C61 C62 C63 -177.2(14) 2 .
C61 C61 C62 C63 -4(5) 2 .
C64 C61 C62 C63 0.8(7) . .
C65 C62 C63 C64 -2.5(13) 2 .
C61 C62 C63 C64 -1.0(9) . .
C65 C62 C63 C61 -1.5(9) 2 .
C65 C61 C63 C64 -179.0(15) 2 .
C64 C61 C63 C64 -12(6) 2 .
C62 C61 C63 C64 179.0(9) . .
C61 C61 C63 C64 -2.1(9) 2 .
C65 C61 C63 C62 2.0(12) 2 .
C64 C61 C63 C62 169(6) 2 .
C61 C61 C63 C62 178.9(14) 2 .
C64 C61 C63 C62 -179.0(9) . .
C62 C63 C64 C61 3.9(15) . 2
C61 C63 C64 C61 3.0(13) . 2
C62 C63 C64 C61 0.9(8) . .
C64 C61 C64 C61 0.000(1) 2 2
C62 C61 C64 C61 -178.3(15) . 2
C63 C61 C64 C61 -177.4(12) . 2
C64 C61 C64 C63 177.4(12) 2 .
C62 C61 C64 C63 -0.9(8) . .
C61 C61 C64 C63 177.4(12) 2 .
C64 C61 C64 C65 -1.0(12) 2 .
C62 C61 C64 C65 -179.3(9) . .
C61 C61 C64 C65 -1.0(12) 2 .
C63 C61 C64 C65 -178.4(9) . .
C61 C64 C65 C61 1.1(14) . 2
C61 C64 C65 C62 -0.9(11) 2 2
C61 C64 C65 C62 0.2(17) . 2
