#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:40:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178719 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/30/4083049.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_4083049
loop_
_publ_author_name
'Hervé, Alexandre'
'Thuéry, Pierre'
'Ephritikhine, Michel'
'Berthet, Jean-Claude'
_publ_section_title
;
 Structural Diversity in Cyanido Thorocene Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2088
_journal_paper_doi               10.1021/om500252v
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C65 H76 N5 Na O6 Th2'
_chemical_formula_weight         1510.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.543(3)
_cell_angle_beta                 92.615(4)
_cell_angle_gamma                91.250(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4945(3)
_cell_length_b                   12.4291(7)
_cell_length_c                   15.9469(10)
_cell_measurement_reflns_used    82680
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.15
_cell_volume                     1480.62(14)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and twelve ω scans with 2° steps (784 frames)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82680
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.079
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         9032
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                7916
_reflns_number_total             9032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500252v_si_003.cif
_cod_data_source_block           4(Na(18C6)(py)2).2py
_cod_depositor_comments
'Adding full bibliography for 4083046--4083050.cif.'
_cod_database_code               4083049
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Th Th 0.763714(13) 0.287721(8) 0.528324(6) 0.02783(4) Uani 1 1 d .
Na Na 0.0000 0.0000 0.0000 0.0636(7) Uani 1 2 d S
O1 O -0.2890(3) 0.0160(3) 0.09938(15) 0.0555(7) Uani 1 1 d .
O2 O -0.0326(3) -0.1303(3) 0.13368(16) 0.0605(8) Uani 1 1 d .
O3 O 0.2168(4) -0.1709(3) 0.01836(17) 0.0601(8) Uani 1 1 d .
N1 N 0.9586(4) 0.4619(3) 0.50542(19) 0.0431(7) Uani 0.50 1 d P
C1 C 0.9586(4) 0.4619(3) 0.50542(19) 0.0431(7) Uani 0.50 1 d P
N2 N 0.1489(4) 0.1211(3) 0.11055(19) 0.0536(9) Uani 1 1 d .
N3 N 0.6614(7) 0.4908(4) 0.1798(3) 0.0932(15) Uani 1 1 d .
C2 C 0.7669(7) 0.3485(4) 0.3650(2) 0.0658(14) Uani 1 1 d .
H2 H 0.8363 0.3968 0.3373 0.079 Uiso 1 1 calc R
C3 C 0.6184(7) 0.3962(3) 0.3976(3) 0.0616(13) Uani 1 1 d .
H3 H 0.6157 0.4693 0.3883 0.074 Uiso 1 1 calc R
C4 C 0.4761(7) 0.3641(5) 0.4395(3) 0.0652(14) Uani 1 1 d .
H4 H 0.4035 0.4209 0.4555 0.078 Uiso 1 1 calc R
C5 C 0.4165(6) 0.2698(6) 0.4629(3) 0.0744(16) Uani 1 1 d .
H5 H 0.3102 0.2765 0.4904 0.089 Uiso 1 1 calc R
C6 C 0.4687(9) 0.1692(6) 0.4575(3) 0.083(2) Uani 1 1 d .
H6 H 0.3850 0.1227 0.4783 0.100 Uiso 1 1 calc R
C7 C 0.6140(12) 0.1151(3) 0.4292(3) 0.090(2) Uani 1 1 d .
H7 H 0.6045 0.0415 0.4362 0.108 Uiso 1 1 calc R
C8 C 0.7690(10) 0.1424(5) 0.3932(3) 0.0851(19) Uani 1 1 d U
H8 H 0.8458 0.0851 0.3862 0.102 Uiso 1 1 calc R
C9 C 0.8400(6) 0.2443(6) 0.3631(2) 0.082(2) Uani 1 1 d .
H9 H 0.9504 0.2392 0.3390 0.098 Uiso 1 1 calc R
C10 C 0.9041(9) 0.3900(4) 0.6764(2) 0.0713(16) Uani 1 1 d .
H10 H 0.9485 0.4592 0.6918 0.086 Uiso 1 1 calc R
C11 C 0.7249(9) 0.3815(4) 0.6866(2) 0.0696(16) Uani 1 1 d .
H11 H 0.6751 0.4475 0.7016 0.084 Uiso 1 1 calc R
C12 C 0.6029(6) 0.2995(6) 0.6799(2) 0.0730(17) Uani 1 1 d .
H12 H 0.4879 0.3226 0.6894 0.088 Uiso 1 1 calc R
C13 C 0.6080(6) 0.1936(6) 0.6631(3) 0.0695(15) Uani 1 1 d .
H13 H 0.4973 0.1606 0.6696 0.083 Uiso 1 1 calc R
C14 C 0.7287(9) 0.1215(4) 0.6393(3) 0.0766(17) Uani 1 1 d .
H14 H 0.6822 0.0513 0.6359 0.092 Uiso 1 1 calc R
C15 C 0.9112(9) 0.1259(4) 0.6179(3) 0.0780(17) Uani 1 1 d U
H15 H 0.9531 0.0600 0.5973 0.094 Uiso 1 1 calc R
C16 C 1.0415(6) 0.2107(6) 0.6218(3) 0.0794(19) Uani 1 1 d U
H16 H 1.1517 0.1895 0.6029 0.095 Uiso 1 1 calc R
C17 C 1.0369(6) 0.3232(6) 0.6493(3) 0.0794(19) Uani 1 1 d .
H17 H 1.1476 0.3584 0.6485 0.095 Uiso 1 1 calc R
C18 C -0.2757(5) -0.0299(4) 0.1791(2) 0.0619(12) Uani 1 1 d .
H18A H -0.3922 -0.0329 0.2031 0.074 Uiso 1 1 calc R
H18B H -0.1955 0.0138 0.2175 0.074 Uiso 1 1 calc R
C19 C -0.2058(5) -0.1405(4) 0.1661(2) 0.0622(13) Uani 1 1 d .
H19A H -0.1988 -0.1753 0.2189 0.075 Uiso 1 1 calc R
H19B H -0.2842 -0.1837 0.1266 0.075 Uiso 1 1 calc R
C20 C 0.0599(6) -0.2291(5) 0.1331(3) 0.0703(14) Uani 1 1 d .
H20A H -0.0042 -0.2839 0.0968 0.084 Uiso 1 1 calc R
H20B H 0.0710 -0.2544 0.1894 0.084 Uiso 1 1 calc R
C21 C 0.2414(6) -0.2068(5) 0.1007(3) 0.0742(16) Uani 1 1 d .
H21A H 0.3049 -0.1518 0.1371 0.089 Uiso 1 1 calc R
H21B H 0.3108 -0.2718 0.0995 0.089 Uiso 1 1 calc R
C22 C 0.3825(6) -0.1635(5) -0.0214(3) 0.0722(14) Uani 1 1 d .
H22A H 0.4368 -0.2337 -0.0259 0.087 Uiso 1 1 calc R
H22B H 0.4640 -0.1139 0.0113 0.087 Uiso 1 1 calc R
C23 C 0.3454(6) -0.1236(4) -0.1077(3) 0.0689(13) Uani 1 1 d .
H23A H 0.4527 -0.1274 -0.1395 0.083 Uiso 1 1 calc R
H23B H 0.2531 -0.1686 -0.1378 0.083 Uiso 1 1 calc R
C24 C 0.1883(5) 0.0934(4) 0.1897(2) 0.0536(11) Uani 1 1 d .
H24 H 0.1656 0.0228 0.2030 0.064 Uiso 1 1 calc R
C25 C 0.2611(5) 0.1663(4) 0.2516(2) 0.0597(12) Uani 1 1 d .
H25 H 0.2862 0.1449 0.3056 0.072 Uiso 1 1 calc R
C26 C 0.2959(6) 0.2709(4) 0.2324(2) 0.0667(13) Uani 1 1 d .
H26 H 0.3458 0.3208 0.2731 0.080 Uiso 1 1 calc R
C27 C 0.2557(6) 0.3006(4) 0.1521(3) 0.0658(12) Uani 1 1 d .
H27 H 0.2773 0.3709 0.1377 0.079 Uiso 1 1 calc R
C28 C 0.1830(6) 0.2241(4) 0.0936(2) 0.0605(12) Uani 1 1 d .
H28 H 0.1560 0.2446 0.0395 0.073 Uiso 1 1 calc R
C29 C 0.7798(8) 0.4227(5) 0.1486(3) 0.0844(18) Uani 1 1 d .
H29 H 0.8213 0.3661 0.1790 0.101 Uiso 1 1 calc R
C30 C 0.8389(10) 0.4392(6) 0.0695(4) 0.117(3) Uani 1 1 d .
H30 H 0.9301 0.3972 0.0487 0.140 Uiso 1 1 calc R
C31 C 0.7690(8) 0.5130(4) 0.0228(3) 0.0815(17) Uani 1 1 d .
H31 H 0.7990 0.5160 -0.0330 0.098 Uiso 1 1 calc R
C32 C 0.6635(11) 0.5783(5) 0.0532(3) 0.122(3) Uani 1 1 d .
H32 H 0.6252 0.6353 0.0223 0.146 Uiso 1 1 calc R
C33 C 0.6046(12) 0.5676(6) 0.1297(3) 0.150(4) Uani 1 1 d .
H33 H 0.5202 0.6155 0.1496 0.180 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
N1 Th C8 111.3(2) . .
N1 Th C16 89.44(18) . .
C8 Th C16 98.31(17) . .
N1 Th C11 84.70(16) . .
C8 Th C11 163.2(2) . .
C16 Th C11 76.08(15) . .
N1 Th C4 91.86(15) . .
C8 Th C4 82.90(13) . .
C16 Th C4 177.77(13) . .
C11 Th C4 102.23(14) . .
N1 Th C9 80.90(17) . .
C8 Th C9 31.37(19) . .
C16 Th C9 106.10(15) . .
C11 Th C9 165.4(2) . .
C4 Th C9 75.90(14) . .
N1 Th C12 112.52(17) . .
C8 Th C12 136.1(3) . .
C16 Th C12 83.08(13) . .
C11 Th C12 28.48(17) . .
C4 Th C12 94.75(14) . .
C9 Th C12 164.21(19) . .
N1 Th C3 69.60(12) . .
C8 Th C3 76.01(14) . .
C16 Th C3 153.67(17) . .
C11 Th C3 115.93(13) . .
C4 Th C3 28.46(15) . .
C9 Th C3 56.29(17) . .
C12 Th C3 119.06(16) . .
N1 Th C17 67.46(12) . .
C8 Th C17 125.07(19) . .
C16 Th C17 30.46(18) . .
C11 Th C17 55.19(18) . .
C4 Th C17 149.21(19) . .
C9 Th C17 120.13(15) . .
C12 Th C17 74.21(15) . .
C3 Th C17 136.73(15) . .
N1 Th C2 64.47(11) . .
C8 Th C2 57.27(17) . .
C16 Th C2 127.35(15) . .
C11 Th C2 138.45(16) . .
C4 Th C2 54.87(16) . .
C9 Th C2 29.82(16) . .
C12 Th C2 148.08(16) . .
C3 Th C2 29.03(15) . .
C17 Th C2 125.86(12) . .
N1 Th C5 119.75(16) . .
C8 Th C5 74.23(17) . .
C16 Th C5 150.7(2) . .
C11 Th C5 102.77(17) . .
C4 Th C5 27.89(16) . .
C9 Th C5 82.44(14) . .
C12 Th C5 83.50(14) . .
C3 Th C5 53.23(16) . .
C17 Th C5 157.41(16) . .
C2 Th C5 72.92(14) . .
N1 Th C15 119.29(17) . .
C8 Th C15 85.11(15) . .
C16 Th C15 29.92(18) . .
C11 Th C15 82.41(13) . .
C4 Th C15 148.8(2) . .
C9 Th C15 106.83(18) . .
C12 Th C15 74.59(16) . .
C3 Th C15 161.10(14) . .
C17 Th C15 56.68(18) . .
C2 Th C15 136.19(17) . .
C5 Th C15 121.0(2) . .
N1 Th C10 66.49(11) . .
C8 Th C10 153.90(18) . .
C16 Th C10 56.34(18) . .
C11 Th C10 28.64(17) . .
C4 Th C10 122.65(16) . .
C9 Th C10 141.73(18) . .
C12 Th C10 54.06(17) . .
C3 Th C10 123.28(13) . .
C17 Th C10 28.89(16) . .
C2 Th C10 130.65(13) . .
C5 Th C10 130.59(18) . .
C15 Th C10 74.90(15) . .
N1 Th C7 136.86(16) . .
C8 Th C7 28.71(19) . .
C16 Th C7 107.2(2) . .
C11 Th C7 137.4(2) . .
C4 Th C7 73.02(16) . .
C9 Th C7 56.5(2) . .
C12 Th C7 108.9(2) . .
C3 Th C7 80.34(12) . .
C17 Th C7 137.6(2) . .
C2 Th C7 74.13(15) . .
C5 Th C7 53.8(2) . .
C15 Th C7 82.76(15) . .
C10 Th C7 154.76(13) . .
N1 Th C6 140.82(12) . .
C8 Th C6 54.8(2) . .
C16 Th C6 126.6(2) . .
C11 Th C6 115.8(2) . .
C4 Th C6 52.74(18) . .
C9 Th C6 74.95(17) . .
C12 Th C6 89.26(18) . .
C3 Th C6 71.37(15) . .
C17 Th C6 151.72(15) . .
C2 Th C6 79.73(12) . .
C5 Th C6 27.48(16) . .
C15 Th C6 97.2(2) . .
C10 Th C6 143.32(17) . .
C7 Th C6 28.59(18) . .
N1 Th C13 137.08(14) . .
C8 Th C13 110.3(2) . .
C16 Th C13 74.58(15) . .
C11 Th C13 53.08(18) . .
C4 Th C13 103.26(17) . .
C9 Th C13 141.5(2) . .
C12 Th C13 27.69(16) . .
C3 Th C13 131.67(16) . .
C17 Th C13 80.41(12) . .
C2 Th C13 153.73(13) . .
C5 Th C13 81.52(14) . .
C15 Th C13 54.83(18) . .
C10 Th C13 71.59(14) . .
C7 Th C13 86.1(2) . .
C6 Th C13 74.74(13) . .
N1 Th C14 141.63(12) . .
C8 Th C14 91.54(19) . .
C16 Th C14 55.99(18) . .
C11 Th C14 72.11(16) . .
C4 Th C14 122.2(2) . .
C9 Th C14 121.4(2) . .
C12 Th C14 53.01(18) . .
C3 Th C14 148.19(15) . .
C17 Th C14 74.20(14) . .
C2 Th C14 148.42(15) . .
C5 Th C14 95.42(18) . .
C15 Th C14 29.58(17) . .
C10 Th C14 79.38(12) . .
C7 Th C14 75.39(13) . .
C6 Th C14 77.52(14) . .
C13 Th C14 27.58(16) . .
N2 Na N2 180.0 . 2
N2 Na O3 83.05(11) . 2
N2 Na O3 96.95(11) 2 2
N2 Na O3 96.95(11) . .
N2 Na O3 83.05(11) 2 .
O3 Na O3 180.0 2 .
N2 Na O1 84.32(10) . .
N2 Na O1 95.68(10) 2 .
O3 Na O1 62.35(8) 2 .
O3 Na O1 117.65(8) . .
N2 Na O1 95.68(10) . 2
N2 Na O1 84.32(10) 2 2
O3 Na O1 117.65(8) 2 2
O3 Na O1 62.35(8) . 2
O1 Na O1 180.0 . 2
N2 Na O2 98.32(11) . 2
N2 Na O2 81.68(11) 2 2
O3 Na O2 59.20(8) 2 2
O3 Na O2 120.80(8) . 2
O1 Na O2 120.57(8) . 2
O1 Na O2 59.43(8) 2 2
N2 Na O2 81.69(11) . .
N2 Na O2 98.31(11) 2 .
O3 Na O2 120.80(8) 2 .
O3 Na O2 59.20(8) . .
O1 Na O2 59.43(8) . .
O1 Na O2 120.57(8) 2 .
O2 Na O2 180.0 2 .
C23 O1 C18 111.0(3) 2 .
C23 O1 Na 110.7(2) 2 .
C18 O1 Na 117.7(2) . .
C20 O2 C19 112.0(4) . .
C20 O2 Na 119.0(2) . .
C19 O2 Na 116.7(2) . .
C21 O3 C22 111.1(3) . .
C21 O3 Na 116.7(3) . .
C22 O3 Na 115.0(3) . .
C1 N1 Th 178.9(4) 2_766 .
C28 N2 C24 117.1(4) . .
C28 N2 Na 118.4(2) . .
C24 N2 Na 124.3(3) . .
C29 N3 C33 116.7(5) . .
C3 C2 C9 135.9(4) . .
C3 C2 Th 75.1(2) . .
C9 C2 Th 74.6(2) . .
C3 C2 H2 112.0 . .
C9 C2 H2 112.0 . .
Th C2 H2 134.1 . .
C4 C3 C2 136.4(4) . .
C4 C3 Th 75.6(2) . .
C2 C3 Th 75.8(2) . .
C4 C3 H3 111.8 . .
C2 C3 H3 111.8 . .
Th C3 H3 131.6 . .
C5 C4 C3 134.3(5) . .
C5 C4 Th 76.6(3) . .
C3 C4 Th 75.9(2) . .
C5 C4 H4 112.8 . .
C3 C4 H4 112.8 . .
Th C4 H4 127.7 . .
C6 C5 C4 136.7(5) . .
C6 C5 Th 77.4(3) . .
C4 C5 Th 75.5(3) . .
C6 C5 H5 111.7 . .
C4 C5 H5 111.7 . .
Th C5 H5 129.3 . .
C5 C6 C7 136.7(5) . .
C5 C6 Th 75.1(3) . .
C7 C6 Th 75.1(3) . .
C5 C6 H6 111.6 . .
C7 C6 H6 111.6 . .
Th C6 H6 134.2 . .
C8 C7 C6 135.9(5) . .
C8 C7 Th 73.9(3) . .
C6 C7 Th 76.3(3) . .
C8 C7 H7 112.1 . .
C6 C7 H7 112.1 . .
Th C7 H7 133.2 . .
C7 C8 C9 133.2(4) . .
C7 C8 Th 77.4(3) . .
C9 C8 Th 75.0(2) . .
C7 C8 H8 113.4 . .
C9 C8 H8 113.4 . .
Th C8 H8 126.9 . .
C2 C9 C8 130.4(4) . .
C2 C9 Th 75.6(2) . .
C8 C9 Th 73.6(2) . .
C2 C9 H9 114.8 . .
C8 C9 H9 114.8 . .
Th C9 H9 129.3 . .
C11 C10 C17 136.9(5) . .
C11 C10 Th 74.9(3) . .
C17 C10 Th 75.3(2) . .
C11 C10 H10 111.6 . .
C17 C10 H10 111.6 . .
Th C10 H10 134.5 . .
C12 C11 C10 134.8(5) . .
C12 C11 Th 75.9(3) . .
C10 C11 Th 76.5(2) . .
C12 C11 H11 112.6 . .
C10 C11 H11 112.6 . .
Th C11 H11 128.4 . .
C13 C12 C11 135.2(5) . .
C13 C12 Th 78.3(2) . .
C11 C12 Th 75.6(2) . .
C13 C12 H12 112.4 . .
C11 C12 H12 112.4 . .
Th C12 H12 126.3 . .
C12 C13 C14 137.4(5) . .
C12 C13 Th 74.0(2) . .
C14 C13 Th 77.0(2) . .
C12 C13 H13 111.3 . .
C14 C13 H13 111.3 . .
Th C13 H13 133.4 . .
C13 C14 C15 135.6(5) . .
C13 C14 Th 75.4(2) . .
C15 C14 Th 72.9(2) . .
C13 C14 H14 112.2 . .
C15 C14 H14 112.2 . .
Th C14 H14 136.3 . .
C16 C15 C14 132.8(4) . .
C16 C15 Th 73.9(2) . .
C14 C15 Th 77.5(2) . .
C16 C15 H15 113.6 . .
C14 C15 H15 113.6 . .
Th C15 H15 128.1 . .
C15 C16 C17 132.7(4) . .
C15 C16 Th 76.2(2) . .
C17 C16 Th 75.8(2) . .
C15 C16 H16 113.7 . .
C17 C16 H16 113.7 . .
Th C16 H16 127.1 . .
C10 C17 C16 133.9(4) . .
C10 C17 Th 75.8(2) . .
C16 C17 Th 73.7(2) . .
C10 C17 H17 113.1 . .
C16 C17 H17 113.1 . .
Th C17 H17 132.1 . .
O1 C18 C19 107.9(3) . .
O1 C18 H18A 110.1 . .
C19 C18 H18A 110.1 . .
O1 C18 H18B 110.1 . .
C19 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
O2 C19 C18 107.4(4) . .
O2 C19 H19A 110.2 . .
C18 C19 H19A 110.2 . .
O2 C19 H19B 110.2 . .
C18 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
O2 C20 C21 106.7(4) . .
O2 C20 H20A 110.4 . .
C21 C20 H20A 110.4 . .
O2 C20 H20B 110.4 . .
C21 C20 H20B 110.4 . .
H20A C20 H20B 108.6 . .
O3 C21 C20 107.9(3) . .
O3 C21 H21A 110.1 . .
C20 C21 H21A 110.1 . .
O3 C21 H21B 110.1 . .
C20 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
O3 C22 C23 107.8(3) . .
O3 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
O3 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.5 . .
O1 C23 C22 109.0(4) 2 .
O1 C23 H23A 109.9 2 .
C22 C23 H23A 109.9 . .
O1 C23 H23B 109.9 2 .
C22 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
N2 C24 C25 122.4(5) . .
N2 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C26 C25 C24 119.3(4) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 119.1(4) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C28 C27 C26 118.6(5) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
N2 C28 C27 123.5(4) . .
N2 C28 H28 118.2 . .
C27 C28 H28 118.2 . .
N3 C29 C30 117.6(5) . .
N3 C29 H29 121.2 . .
C30 C29 H29 121.2 . .
C31 C30 C29 121.6(6) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C32 C31 C30 120.0(5) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.5(5) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 N3 123.0(6) . .
C32 C33 H33 118.5 . .
N3 C33 H33 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th N1 2.638(3) .
Th C8 2.727(4) .
Th C16 2.730(4) .
Th C11 2.744(4) .
Th C4 2.745(4) .
Th C9 2.745(4) .
Th C12 2.748(4) .
Th C3 2.748(3) .
Th C17 2.757(4) .
Th C2 2.758(3) .
Th C5 2.758(4) .
Th C15 2.759(4) .
Th C10 2.764(4) .
Th C7 2.771(4) .
Th C6 2.786(4) .
Th C13 2.798(4) .
Th C14 2.818(4) .
Na N2 2.457(4) .
Na N2 2.457(4) 2
Na O3 2.724(3) 2
Na O3 2.724(3) .
Na O1 2.745(2) .
Na O1 2.745(2) 2
Na O2 2.772(3) 2
Na O2 2.772(3) .
O1 C23 1.412(5) 2
O1 C18 1.426(4) .
O2 C20 1.423(5) .
O2 C19 1.425(4) .
O3 C21 1.418(5) .
O3 C22 1.424(5) .
N1 C1 1.148(6) 2_766
N2 C28 1.346(6) .
N2 C24 1.350(4) .
N3 C29 1.330(6) .
N3 C33 1.346(6) .
C2 C3 1.380(7) .
C2 C9 1.416(7) .
C2 H2 0.9300 .
C3 C4 1.350(7) .
C3 H3 0.9300 .
C4 C5 1.326(8) .
C4 H4 0.9300 .
C5 C6 1.317(8) .
C5 H5 0.9300 .
C6 C7 1.372(9) .
C6 H6 0.9300 .
C7 C8 1.364(9) .
C7 H7 0.9300 .
C8 C9 1.479(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.363(8) .
C10 C17 1.377(7) .
C10 H10 0.9300 .
C11 C12 1.351(8) .
C11 H11 0.9300 .
C12 C13 1.328(7) .
C12 H12 0.9300 .
C13 C14 1.339(7) .
C13 H13 0.9300 .
C14 C15 1.425(8) .
C14 H14 0.9300 .
C15 C16 1.418(9) .
C15 H15 0.9300 .
C16 C17 1.442(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.488(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.503(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.507(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O1 1.412(5) 2
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.383(6) .
C24 H24 0.9300 .
C25 C26 1.375(6) .
C25 H25 0.9300 .
C26 C27 1.377(6) .
C26 H26 0.9300 .
C27 C28 1.375(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.381(7) .
C29 H29 0.9300 .
C30 C31 1.320(7) .
C30 H30 0.9300 .
C31 C32 1.239(7) .
C31 H31 0.9300 .
C32 C33 1.329(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
