#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328766.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_4328766
loop_
_publ_author_name
'Juan Diwu'
'Shuao Wang'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Periodic Trends in Hexanuclear Actinide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4088
_journal_page_last               4093
_journal_paper_doi               10.1021/ic2023242
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H24 N9 O90 P12 Th6 Tl3'
_chemical_formula_weight         4399.63
_chemical_name_common            'Thorium 1,2-Phenyldiphosphonate cluster'
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.6960(10)
_cell_angle_beta                 108.561(2)
_cell_angle_gamma                98.826(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1919(17)
_cell_length_b                   15.644(2)
_cell_length_c                   16.615(2)
_cell_measurement_reflns_used    11938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.46
_cell_volume                     2629.6(6)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30910
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    13.339
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1986
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.795
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11938
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0385
_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)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8852
_reflns_number_total             11938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023242_si_002_1.cif
_cod_data_source_block           Th6-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_cell_volume        2629.5(6)
_cod_database_code               4328766
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
Th1 Th 0.24041(2) 0.74672(2) 0.480426(19) 0.01261(7) Uani 1 1 d .
Th2 Th 0.72603(3) 0.96595(2) 0.751979(18) 0.01306(7) Uani 1 1 d .
Th3 Th 0.50530(3) 1.25842(2) 0.755210(19) 0.01349(7) Uani 1 1 d .
Tl1 Tl 0.18257(3) 1.02415(3) 0.48635(2) 0.02692(9) Uani 1 1 d .
Tl2 Tl 0.5000 1.0000 0.5000 0.03145(13) Uani 1 2 d S
P1 P 0.23572(18) 0.82224(16) 0.29013(13) 0.0133(4) Uani 1 1 d .
P2 P 0.56308(18) 0.78660(16) 0.49087(13) 0.0134(4) Uani 1 1 d .
P3 P 0.34054(18) 0.57443(16) 0.31906(14) 0.0150(4) Uani 1 1 d .
P4 P 0.45787(19) 0.79786(16) 0.72726(14) 0.0156(4) Uani 1 1 d .
P5 P 0.7478(2) 1.22074(16) 0.92170(14) 0.0170(5) Uani 1 1 d .
P6 P 0.41110(18) 0.99134(16) 0.68588(13) 0.0135(4) Uani 1 1 d .
O1 O 0.6639(5) 0.8604(4) 0.5885(3) 0.0155(12) Uani 1 1 d .
O2 O 0.4372(5) 0.7893(4) 0.4865(3) 0.0152(12) Uani 1 1 d .
O3 O 0.7680(5) 1.0755(4) 0.6924(3) 0.0172(12) Uani 1 1 d .
O4 O 0.3116(5) 0.9176(4) 0.5874(3) 0.0166(12) Uani 1 1 d .
O5 O 0.6279(5) 1.3709(4) 0.7320(3) 0.0176(12) Uani 1 1 d .
O6 O 0.6438(5) 1.1881(4) 0.7117(3) 0.0150(12) Uani 1 1 d .
O7 O 0.2743(5) 0.4631(4) 0.2429(3) 0.0189(13) Uani 1 1 d .
O8 O 0.8173(5) 0.8304(4) 0.7545(4) 0.0236(14) Uani 1 1 d .
O9 O 0.4074(5) 1.0943(4) 0.7066(3) 0.0158(12) Uani 1 1 d .
O10 O 0.6394(5) 1.2531(4) 0.8904(3) 0.0215(13) Uani 1 1 d .
O11 O 0.0579(5) 0.8203(4) 0.4636(4) 0.0203(13) Uani 1 1 d .
O1W O 0.9225(5) 1.1515(4) 1.0813(4) 0.0250(14) Uani 1 1 d .
O12 O 0.4535(5) 0.7189(4) 0.7640(3) 0.0185(12) Uani 1 1 d .
O13 O 0.4164(4) 1.1925(4) 0.5877(3) 0.0153(12) Uani 1 1 d .
O14 O 0.2583(5) 0.6063(4) 0.3681(3) 0.0179(12) Uani 1 1 d .
O15 O 0.7303(5) 1.1134(4) 0.8698(3) 0.0177(12) Uani 1 1 d .
O16 O 0.7850(5) 1.2529(4) 1.0319(3) 0.0206(13) Uani 1 1 d .
O17 O 0.5340(5) 0.9797(4) 0.6898(3) 0.0161(12) Uani 1 1 d .
O18 O 0.2121(5) 0.8018(4) 0.3663(3) 0.0165(12) Uani 1 1 d .
O19 O 0.3682(5) 0.7531(4) 0.6241(3) 0.0180(12) Uani 1 1 d .
O20 O 0.1618(5) 0.6025(5) 0.5061(4) 0.0255(14) Uani 1 1 d .
O21 O 0.5887(5) 0.8370(4) 0.7470(4) 0.0201(13) Uani 1 1 d .
O3W O 0.6530(5) 0.6791(4) 0.8670(4) 0.0271(14) Uani 1 1 d .
O2W O 1.1291(5) 1.1714(4) 1.0468(4) 0.0259(14) Uani 1 1 d .
O22 O 0.1081(5) 0.7817(5) 0.5783(4) 0.0279(15) Uani 1 1 d .
O23 O 0.8015(5) 0.9746(4) 0.9167(4) 0.0257(14) Uani 1 1 d .
O24 O 0.0324(5) 0.6340(5) 0.3515(4) 0.0305(15) Uani 1 1 d .
O25 O 0.9276(5) 0.9756(5) 0.7172(4) 0.0249(14) Uani 1 1 d .
O26 O 0.9548(5) 1.0752(5) 0.8585(4) 0.0275(15) Uani 1 1 d .
O27 O 0.5958(5) 1.4228(4) 0.9099(4) 0.0248(14) Uani 1 1 d .
O28 O 0.9004(6) 1.6403(5) 0.7465(4) 0.0347(16) Uani 1 1 d .
O29 O 0.3994(5) 1.3884(5) 0.7447(4) 0.0317(15) Uani 1 1 d .
O30 O 1.0162(6) 1.5541(5) 0.7752(4) 0.0386(17) Uani 1 1 d .
O31 O 0.3774(6) 1.2687(5) 0.8555(4) 0.0351(16) Uani 1 1 d .
O7W O 1.0191(6) 0.8199(5) 0.7331(4) 0.0345(17) Uani 1 1 d .
O6W O 0.4476(6) 1.3980(5) 1.0404(4) 0.0371(17) Uani 1 1 d .
O32 O 1.0992(5) 1.0959(6) 0.8091(4) 0.044(2) Uani 1 1 d .
N1 N 0.9979(7) 1.0503(5) 0.7956(5) 0.0244(17) Uani 1 1 d .
O5W O 0.6970(6) 1.4238(5) 1.0984(4) 0.0378(17) Uani 1 1 d .
N2 N 0.0424(7) 0.8182(6) 0.5349(5) 0.0250(17) Uani 1 1 d .
O33 O -0.0369(7) 0.8470(6) 0.5582(5) 0.049(2) Uani 1 1 d .
O4W O -0.0747(6) 0.9283(6) 0.3785(5) 0.0463(19) Uani 1 1 d .
N3 N 0.9927(8) 1.6148(6) 0.7460(5) 0.036(2) Uani 1 1 d .
O34 O 0.2579(6) 1.2494(5) 0.6792(4) 0.0413(18) Uani 1 1 d .
C1 C 0.5741(7) 0.6673(6) 0.4699(5) 0.0154(17) Uani 1 1 d .
C2 C 0.3868(7) 0.9685(6) 0.7792(5) 0.0161(18) Uani 1 1 d .
C3 C 0.5030(8) 0.4909(6) 0.3928(5) 0.0193(18) Uani 1 1 d .
H3A H 0.4396 0.4310 0.3480 0.023 Uiso 1 1 calc R
C4 C 0.4822(7) 0.5789(6) 0.4023(5) 0.0169(17) Uani 1 1 d .
C5 C 0.6875(8) 0.6645(7) 0.5236(5) 0.023(2) Uani 1 1 d .
H5A H 0.7516 0.7239 0.5686 0.027 Uiso 1 1 calc R
C6 C 0.1160(7) 0.7340(6) 0.1742(5) 0.0176(18) Uani 1 1 d .
N4 N 0.2853(7) 1.3409(8) 0.7038(6) 0.042(2) Uani 1 1 d .
O8W O 0.2553(5) 0.5793(6) 0.7046(4) 0.0442(19) Uani 1 1 d U
C7 C 0.4093(7) 0.8904(6) 0.7974(5) 0.0166(18) Uani 1 1 d .
C8 C 0.1245(7) 0.7136(6) 0.0865(5) 0.0179(18) Uani 1 1 d .
C9 C 0.3876(7) 0.8822(6) 0.8722(5) 0.0218(19) Uani 1 1 d .
H9A H 0.4000 0.8288 0.8839 0.026 Uiso 1 1 calc R
C10 C 0.3459(7) 1.0353(6) 0.8374(5) 0.0224(19) Uani 1 1 d .
H10A H 0.3304 1.0879 0.8254 0.027 Uiso 1 1 calc R
C11 C 0.7076(8) 0.5754(7) 0.5118(5) 0.026(2) Uani 1 1 d .
H11A H 0.7850 0.5743 0.5478 0.032 Uiso 1 1 calc R
C12 C 0.6136(8) 0.4894(6) 0.4472(5) 0.0210(19) Uani 1 1 d .
H12A H 0.6255 0.4288 0.4404 0.025 Uiso 1 1 calc R
C13 C 0.3277(8) 1.0259(7) 0.9121(6) 0.026(2) Uani 1 1 d .
H13A H 0.3006 1.0724 0.9510 0.032 Uiso 1 1 calc R
C14 C 0.3483(8) 0.9501(7) 0.9303(6) 0.027(2) Uani 1 1 d .
H14A H 0.3360 0.9438 0.9817 0.033 Uiso 1 1 calc R
O35 O 1.0600(7) 1.6497(6) 0.7156(6) 0.061(2) Uani 1 1 d .
C15 C 0.0093(8) 0.6859(7) 0.1734(6) 0.029(2) Uani 1 1 d .
H15A H 0.0027 0.7007 0.2324 0.035 Uiso 1 1 calc R
C16 C 0.0276(8) 0.6449(7) 0.0018(6) 0.028(2) Uani 1 1 d .
H16A H 0.0328 0.6309 -0.0575 0.034 Uiso 1 1 calc R
C17 C -0.0879(8) 0.6168(8) 0.0882(6) 0.039(3) Uani 1 1 d .
H17A H -0.1601 0.5845 0.0888 0.047 Uiso 1 1 calc R
C18 C -0.0775(9) 0.5960(8) 0.0023(6) 0.041(3) Uani 1 1 d .
H18A H -0.1424 0.5480 -0.0564 0.049 Uiso 1 1 calc R
O36 O 0.2113(7) 1.3852(8) 0.6945(7) 0.092(4) Uani 1 1 d .
N5 N 0.0608(13) 0.5567(11) 0.4998(9) 0.023(3) Uani 0.50 1 d P
O37 O 0.0628(13) 0.4991(11) 0.5371(9) 0.043(4) Uani 0.50 1 d P
O38 O -0.0340(12) 0.5761(11) 0.4715(10) 0.039(3) Uani 0.50 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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'
H H 0.0000 0.0000 '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
O18 Th1 O2 77.44(17) . .
O18 Th1 O19 149.28(18) . .
O2 Th1 O19 75.77(17) . .
O18 Th1 O14 86.16(18) . .
O2 Th1 O14 72.81(18) . .
O19 Th1 O14 99.90(18) . .
O18 Th1 O4 82.28(17) . .
O2 Th1 O4 79.46(18) . .
O19 Th1 O4 78.33(18) . .
O14 Th1 O4 151.68(17) . .
O18 Th1 O24 77.04(19) . .
O2 Th1 O24 135.49(17) . .
O19 Th1 O24 133.38(19) . .
O14 Th1 O24 69.66(19) . .
O4 Th1 O24 131.57(19) . .
O18 Th1 O20 142.99(18) . .
O2 Th1 O20 121.64(18) . .
O19 Th1 O20 66.13(18) . .
O14 Th1 O20 72.28(18) . .
O4 Th1 O20 129.51(17) . .
O24 Th1 O20 67.47(19) . .
O18 Th1 O22 117.00(19) . .
O2 Th1 O22 144.86(18) . .
O19 Th1 O22 79.01(18) . .
O14 Th1 O22 136.16(19) . .
O4 Th1 O22 71.73(18) . .
O24 Th1 O22 79.58(19) . .
O20 Th1 O22 67.34(19) . .
O18 Th1 O11 68.94(17) . .
O2 Th1 O11 136.23(18) . .
O19 Th1 O11 124.03(17) . .
O14 Th1 O11 129.62(17) . .
O4 Th1 O11 69.20(17) . .
O24 Th1 O11 62.57(19) . .
O20 Th1 O11 101.97(18) . .
O22 Th1 O11 48.37(17) . .
O17 Th2 O1 79.94(17) . .
O17 Th2 O3 79.58(17) . .
O1 Th2 O3 77.78(18) . .
O17 Th2 O15 75.06(18) . .
O1 Th2 O15 147.95(18) . .
O3 Th2 O15 78.24(18) . .
O17 Th2 O21 74.28(18) . .
O1 Th2 O21 84.55(18) . .
O3 Th2 O21 150.60(17) . .
O15 Th2 O21 107.17(18) . .
O17 Th2 O23 118.07(18) . .
O1 Th2 O23 143.09(19) . .
O3 Th2 O23 134.37(18) . .
O15 Th2 O23 68.11(18) . .
O21 Th2 O23 71.59(18) . .
O17 Th2 O8 137.40(19) . .
O1 Th2 O8 76.91(17) . .
O3 Th2 O8 128.37(18) . .
O15 Th2 O8 135.08(17) . .
O21 Th2 O8 68.37(19) . .
O23 Th2 O8 68.36(18) . .
O17 Th2 O26 140.5(2) . .
O1 Th2 O26 119.95(17) . .
O3 Th2 O26 72.96(18) . .
O15 Th2 O26 71.95(19) . .
O21 Th2 O26 136.44(18) . .
O23 Th2 O26 67.97(18) . .
O8 Th2 O26 82.1(2) . .
O17 Th2 O25 138.29(16) . .
O1 Th2 O25 72.78(17) . .
O3 Th2 O25 64.40(18) . .
O15 Th2 O25 114.61(18) . .
O21 Th2 O25 131.82(19) . .
O23 Th2 O25 102.45(18) . .
O8 Th2 O25 65.39(18) . .
O26 Th2 O25 47.40(16) . .
O6 Th3 O13 77.42(17) . .
O6 Th3 O9 79.84(18) . .
O13 Th3 O9 77.86(17) . .
O6 Th3 O5 73.51(19) . .
O13 Th3 O5 78.59(17) . .
O9 Th3 O5 147.58(18) . .
O6 Th3 O10 72.64(17) . .
O13 Th3 O10 147.37(19) . .
O9 Th3 O10 84.31(18) . .
O5 Th3 O10 104.52(19) . .
O6 Th3 O27 116.15(18) . .
O13 Th3 O27 141.67(19) . .
O9 Th3 O27 137.69(16) . .
O5 Th3 O27 72.36(18) . .
O10 Th3 O27 66.19(19) . .
O6 Th3 O31 143.55(19) . .
O13 Th3 O31 122.80(19) . .
O9 Th3 O31 76.24(19) . .
O5 Th3 O31 135.8(2) . .
O10 Th3 O31 77.94(19) . .
O27 Th3 O31 68.66(19) . .
O6 Th3 O29 142.27(18) . .
O13 Th3 O29 82.17(19) . .
O9 Th3 O29 126.25(19) . .
O5 Th3 O29 71.54(19) . .
O10 Th3 O29 130.05(19) . .
O27 Th3 O29 65.39(18) . .
O31 Th3 O29 74.0(2) . .
O6 Th3 O34 141.19(18) . .
O13 Th3 O34 66.33(18) . .
O9 Th3 O34 79.5(2) . .
O5 Th3 O34 110.6(2) . .
O10 Th3 O34 136.69(19) . .
O27 Th3 O34 101.19(19) . .
O31 Th3 O34 59.31(19) . .
O29 Th3 O34 46.9(2) . .
O6 P1 O18 112.1(3) 2_676 .
O6 P1 O3 110.3(3) 2_676 2_676
O18 P1 O3 109.3(3) . 2_676
O6 P1 C6 107.8(3) 2_676 .
O18 P1 C6 108.2(3) . .
O3 P1 C6 109.1(3) 2_676 .
O2 P2 O1 111.9(3) . .
O2 P2 O13 109.9(3) . 2_676
O1 P2 O13 109.4(3) . 2_676
O2 P2 C1 109.5(3) . .
O1 P2 C1 107.8(3) . .
O13 P2 C1 108.2(3) 2_676 .
O5 P3 O14 116.8(3) 2_676 .
O5 P3 O7 107.9(3) 2_676 .
O14 P3 O7 107.1(3) . .
O5 P3 C4 107.4(3) 2_676 .
O14 P3 C4 111.2(3) . .
O7 P3 C4 105.9(4) . .
O21 P4 O19 115.9(3) . .
O21 P4 O12 105.4(3) . .
O19 P4 O12 109.8(3) . .
O21 P4 C7 111.1(3) . .
O19 P4 C7 107.9(3) . .
O12 P4 C7 106.4(3) . .
O10 P5 O15 116.6(3) . .
O10 P5 O16 105.7(3) . .
O15 P5 O16 109.2(3) . .
O10 P5 C8 110.5(4) . 2_676
O15 P5 C8 107.9(4) . 2_676
O16 P5 C8 106.4(3) . 2_676
O17 P6 O9 112.6(3) . .
O17 P6 O4 109.2(3) . .
O9 P6 O4 110.0(3) . .
O17 P6 C2 107.3(3) . .
O9 P6 C2 107.2(3) . .
O4 P6 C2 110.6(3) . .
P2 O1 Th2 149.9(3) . .
P2 O2 Th1 162.1(3) . .
P1 O3 Th2 138.2(3) 2_676 .
P6 O4 Th1 139.6(3) . .
P3 O5 Th3 156.7(3) 2_676 .
P1 O6 Th3 159.7(3) 2_676 .
P6 O9 Th3 150.8(3) . .
P5 O10 Th3 141.1(3) . .
N2 O11 Th1 96.3(4) . .
P2 O13 Th3 138.7(3) 2_676 .
P3 O14 Th1 141.5(3) . .
P5 O15 Th2 158.4(3) . .
P6 O17 Th2 157.7(3) . .
P1 O18 Th1 157.0(3) . .
P4 O19 Th1 158.1(3) . .
N5 O20 Th1 136.9(8) . .
P4 O21 Th2 141.8(3) . .
N2 O22 Th1 98.5(4) . .
N1 O25 Th2 96.6(5) . .
N1 O26 Th2 99.8(4) . .
N4 O29 Th3 104.2(6) . .
O32 N1 O25 122.4(7) . .
O32 N1 O26 122.8(7) . .
O25 N1 O26 114.8(7) . .
O33 N2 O22 121.5(7) . .
O33 N2 O11 121.6(7) . .
O22 N2 O11 116.8(7) . .
O28 N3 O30 119.8(8) . .
O28 N3 O35 119.5(9) . .
O30 N3 O35 120.7(9) . .
N4 O34 Th3 93.0(5) . .
C4 C1 C5 118.4(8) . .
C4 C1 P2 125.6(6) . .
C5 C1 P2 116.0(6) . .
C10 C2 C7 119.0(7) . .
C10 C2 P6 116.6(6) . .
C7 C2 P6 124.4(6) . .
C12 C3 C4 121.1(8) . .
C1 C4 C3 119.7(7) . .
C1 C4 P3 121.7(6) . .
C3 C4 P3 118.4(6) . .
C11 C5 C1 121.1(8) . .
C15 C6 C8 119.2(7) . .
C15 C6 P1 117.1(6) . .
C8 C6 P1 123.8(6) . .
O36 N4 O29 119.1(10) . .
O36 N4 O34 125.0(9) . .
O29 N4 O34 115.9(9) . .
C9 C7 C2 118.3(8) . .
C9 C7 P4 117.6(7) . .
C2 C7 P4 124.0(5) . .
C16 C8 C6 119.1(8) . .
C16 C8 P5 117.8(6) . 2_676
C6 C8 P5 122.9(6) . 2_676
C14 C9 C7 122.0(8) . .
C13 C10 C2 121.2(8) . .
C12 C11 C5 119.2(8) . .
C3 C12 C11 120.4(8) . .
C14 C13 C10 120.5(8) . .
C13 C14 C9 119.0(8) . .
C17 C15 C6 121.6(8) . .
C8 C16 C18 121.0(8) . .
C18 C17 C15 118.8(9) . .
C17 C18 C16 120.3(8) . .
O38 N5 O37 118.8(16) . .
O38 N5 O20 122.5(14) . .
O37 N5 O20 117.9(14) . .
O38 N5 O37 49.1(10) . 2_566
O37 N5 O37 75.1(13) . 2_566
O20 N5 O37 162.1(12) . 2_566
O38 O37 N5 149.3(17) 2_566 .
O38 O37 N5 56.8(11) 2_566 2_566
N5 O37 N5 104.9(12) . 2_566
O38 O37 O37 101.3(15) 2_566 2_566
N5 O37 O37 56.3(10) . 2_566
N5 O37 O37 48.5(9) 2_566 2_566
O37 O38 N5 74.0(13) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O18 2.322(5) .
Th1 O2 2.348(5) .
Th1 O19 2.353(5) .
Th1 O14 2.366(5) .
Th1 O4 2.387(5) .
Th1 O24 2.527(6) .
Th1 O20 2.556(6) .
Th1 O22 2.607(6) .
Th1 O11 2.644(6) .
Th2 O17 2.320(5) .
Th2 O1 2.350(5) .
Th2 O3 2.355(5) .
Th2 O15 2.360(5) .
Th2 O21 2.372(5) .
Th2 O23 2.536(5) .
Th2 O8 2.549(6) .
Th2 O26 2.625(6) .
Th2 O25 2.694(6) .
Th3 O6 2.306(5) .
Th3 O13 2.346(5) .
Th3 O9 2.348(5) .
Th3 O5 2.358(5) .
Th3 O10 2.361(5) .
Th3 O27 2.581(5) .
Th3 O31 2.600(6) .
Th3 O29 2.602(6) .
Th3 O34 2.832(7) .
P1 O6 1.510(5) 2_676
P1 O18 1.518(5) .
P1 O3 1.522(6) 2_676
P1 C6 1.813(8) .
P2 O2 1.521(5) .
P2 O1 1.525(5) .
P2 O13 1.545(5) 2_676
P2 C1 1.796(9) .
P3 O5 1.506(5) 2_676
P3 O14 1.509(5) .
P3 O7 1.583(6) .
P3 C4 1.808(8) .
P4 O21 1.497(6) .
P4 O19 1.507(5) .
P4 O12 1.575(6) .
P4 C7 1.791(9) .
P5 O10 1.498(6) .
P5 O15 1.504(6) .
P5 O16 1.581(5) .
P5 C8 1.803(8) 2_676
P6 O17 1.521(6) .
P6 O9 1.523(6) .
P6 O4 1.527(5) .
P6 C2 1.818(7) .
O3 P1 1.522(6) 2_676
O5 P3 1.506(5) 2_676
O6 P1 1.510(5) 2_676
O11 N2 1.271(8) .
O13 P2 1.545(5) 2_676
O20 N5 1.276(14) .
O22 N2 1.256(9) .
O25 N1 1.267(9) .
O26 N1 1.272(8) .
O28 N3 1.251(10) .
O29 N4 1.281(9) .
O30 N3 1.252(10) .
O32 N1 1.231(9) .
N2 O33 1.234(9) .
N3 O35 1.252(10) .
O34 N4 1.281(11) .
C1 C4 1.398(11) .
C1 C5 1.406(11) .
C2 C10 1.401(11) .
C2 C7 1.412(11) .
C3 C12 1.373(11) .
C3 C4 1.397(11) .
C5 C11 1.401(12) .
C6 C15 1.393(11) .
C6 C8 1.408(10) .
N4 O36 1.227(12) .
C7 C9 1.398(10) .
C8 C16 1.385(11) .
C8 P5 1.803(8) 2_676
C9 C14 1.395(12) .
C10 C13 1.384(10) .
C11 C12 1.380(12) .
C13 C14 1.373(13) .
C15 C17 1.390(11) .
C16 C18 1.392(12) .
C17 C18 1.389(12) .
N5 O38 1.233(19) .
N5 O37 1.275(18) .
N5 O37 1.416(18) 2_566
O37 O38 1.113(18) 2_566
O37 N5 1.416(18) 2_566
O37 O37 1.64(3) 2_566
O38 O37 1.113(18) 2_566
