#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317814.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_4317814
loop_
_publ_author_name
'Matthew W. Peters'
'Eric J. Werner'
'Michael J. Scott'
_publ_section_title
;
 Enhanced Selectivity for Actinides over Lanthanides with CMPO Ligands
 Secured to a C3-Symmetric Triphenoxymethane Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1707
_journal_page_last               1716
_journal_paper_doi               10.1021/ic011144x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C95.5 H122 N7 O24 P3 Th'
_chemical_formula_weight         2076.95
_chemical_name_common
;
tris(3,5-di-tert-butyl-2-(2-(carbamoylmethylphosphineoxide)ethoxy)phen 
yl)methane
thorium nitrate complex
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4780(10)
_cell_angle_beta                 102.1550(10)
_cell_angle_gamma                95.5900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3375(8)
_cell_length_b                   17.7417(11)
_cell_length_c                   24.8533(16)
_cell_measurement_temperature    193(2)
_cell_volume                     5134.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1864
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25051
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2142
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         16050
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                9115
_reflns_number_total             16050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011144x_5.cif
_cod_data_source_block           9_thorium_nitrate_complex
_cod_original_formula_sum        'C95.50 H122 N7 O24 P3 Th'
_cod_database_code               4317814
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th -0.68282(4) -0.60441(2) 0.182202(17) 0.02814(13) Uani 1 1 d . . .
P1 P -0.9752(2) -0.59771(15) 0.19598(12) 0.0347(7) Uani 1 1 d . . .
P2 P -0.5960(2) -0.70396(16) 0.05517(11) 0.0355(7) Uani 1 1 d . C .
P3 P -0.5873(3) -0.47160(17) 0.32390(13) 0.0504(9) Uani 1 1 d . . .
N1 N -0.9599(7) -0.8156(4) 0.1499(3) 0.035(2) Uani 1 1 d . . .
H1B H -1.0313 -0.8300 0.1476 0.043 Uiso 1 1 calc R . .
N2 N -0.4880(7) -0.8196(5) 0.1682(3) 0.032(2) Uani 1 1 d . . .
H2A H -0.4452 -0.8456 0.1491 0.038 Uiso 1 1 calc R . .
N3 N -0.6778(7) -0.6633(4) 0.3552(3) 0.037(2) Uani 1 1 d . . .
H3A H -0.6554 -0.6435 0.3920 0.044 Uiso 1 1 calc R . .
O1 O -0.9233(5) -0.9009(3) 0.2379(2) 0.0296(16) Uani 1 1 d . . .
O2 O -0.6447(6) -0.9538(4) 0.1788(3) 0.0315(16) Uani 1 1 d . . .
O3 O -0.6208(6) -0.8188(4) 0.3379(3) 0.0341(17) Uani 1 1 d . . .
O4 O -0.8236(6) -0.7192(3) 0.1563(3) 0.0333(17) Uani 1 1 d . . .
O5 O -0.8497(6) -0.5706(3) 0.2134(3) 0.0361(17) Uani 1 1 d . . .
O6 O -0.6035(6) -0.7287(4) 0.1703(3) 0.0362(18) Uani 1 1 d . . .
O7 O -0.6472(6) -0.6426(4) 0.0898(3) 0.0362(18) Uani 1 1 d . . .
O8 O -0.6672(6) -0.6499(4) 0.2681(3) 0.0343(17) Uani 1 1 d . . .
O9 O -0.6242(6) -0.4911(4) 0.2610(3) 0.045(2) Uani 1 1 d . . .
C1 C -0.7307(7) -0.9729(5) 0.2739(4) 0.025(2) Uani 1 1 d . . .
H1A H -0.7312 -0.9252 0.2585 0.030 Uiso 1 1 calc R . .
C2 C -0.8385(8) -0.9849(5) 0.2938(4) 0.023(2) Uani 1 1 d . A .
C3 C -0.9303(9) -0.9514(5) 0.2740(4) 0.027(2) Uani 1 1 d . . .
C4 C -1.0312(8) -0.9586(5) 0.2941(4) 0.027(2) Uani 1 1 d . . .
C5 C -1.1320(9) -0.9172(7) 0.2780(4) 0.043(3) Uani 1 1 d . . .
C6 C -1.0975(11) -0.8285(7) 0.2899(7) 0.093(5) Uani 1 1 d . . .
H6A H -1.0782 -0.8059 0.3309 0.140 Uiso 1 1 calc R . .
H6B H -1.1600 -0.8054 0.2718 0.140 Uiso 1 1 calc R . .
H6C H -1.0323 -0.8178 0.2745 0.140 Uiso 1 1 calc R . .
C7 C -1.1887(11) -0.9477(8) 0.2147(5) 0.074(4) Uani 1 1 d . . .
H7A H -1.1406 -0.9288 0.1922 0.111 Uiso 1 1 calc R . .
H7B H -1.2611 -0.9288 0.2066 0.111 Uiso 1 1 calc R . .
H7C H -1.2007 -1.0049 0.2049 0.111 Uiso 1 1 calc R . .
C8 C -1.2215(10) -0.9295(8) 0.3107(5) 0.069(4) Uani 1 1 d . . .
H8A H -1.1870 -0.9147 0.3516 0.104 Uiso 1 1 calc R . .
H8B H -1.2551 -0.9846 0.2996 0.104 Uiso 1 1 calc R . .
H8C H -1.2797 -0.8972 0.3020 0.104 Uiso 1 1 calc R . .
C9 C -1.0324(9) -1.0071(6) 0.3321(4) 0.038(3) Uani 1 1 d . . .
H9A H -1.0989 -1.0156 0.3449 0.046 Uiso 1 1 calc R . .
C10 C -0.9438(9) -1.0429(6) 0.3519(4) 0.037(3) Uani 1 1 d . A .
C11 C -0.9498(10) -1.0951(6) 0.3931(4) 0.044(3) Uani 1 1 d . . .
C12 C -1.0578(18) -1.0927(12) 0.4152(9) 0.038(5) Uiso 0.50 1 d P A 1
H12A H -1.0655 -1.0383 0.4306 0.057 Uiso 0.50 1 calc PR A 1
H12B H -1.0535 -1.1212 0.4451 0.057 Uiso 0.50 1 calc PR A 1
H12C H -1.1229 -1.1170 0.3839 0.057 Uiso 0.50 1 calc PR A 1
C13 C -0.917(2) -1.1681(13) 0.3755(10) 0.055(7) Uiso 0.50 1 d P A 1
H13A H -0.9064 -1.1940 0.4068 0.083 Uiso 0.50 1 calc PR A 1
H13B H -0.8456 -1.1608 0.3641 0.083 Uiso 0.50 1 calc PR A 1
H13C H -0.9743 -1.2004 0.3432 0.083 Uiso 0.50 1 calc PR A 1
C14 C -0.855(2) -1.0508(14) 0.4522(10) 0.067(8) Uiso 0.50 1 d P A 1
H14A H -0.8566 -1.0807 0.4809 0.101 Uiso 0.50 1 calc PR A 1
H14B H -0.8708 -0.9981 0.4664 0.101 Uiso 0.50 1 calc PR A 1
H14C H -0.7799 -1.0472 0.4444 0.101 Uiso 0.50 1 calc PR A 1
C12' C -1.044(2) -1.1702(15) 0.3595(11) 0.072(8) Uiso 0.50 1 d P A 2
H12D H -1.0236 -1.1963 0.3248 0.108 Uiso 0.50 1 calc PR A 2
H12E H -1.1169 -1.1531 0.3497 0.108 Uiso 0.50 1 calc PR A 2
H12F H -1.0473 -1.2067 0.3839 0.108 Uiso 0.50 1 calc PR A 2
C13' C -0.8438(19) -1.1325(12) 0.4074(9) 0.040(6) Uiso 0.50 1 d P A 2
H13D H -0.7780 -1.0917 0.4208 0.061 Uiso 0.50 1 calc PR A 2
H13E H -0.8363 -1.1696 0.3734 0.061 Uiso 0.50 1 calc PR A 2
H13F H -0.8492 -1.1599 0.4372 0.061 Uiso 0.50 1 calc PR A 2
C14' C -0.975(3) -1.0548(16) 0.4423(11) 0.075(8) Uiso 0.50 1 d P A 2
H14D H -0.9146 -1.0110 0.4617 0.113 Uiso 0.50 1 calc PR A 2
H14E H -0.9809 -1.0900 0.4673 0.113 Uiso 0.50 1 calc PR A 2
H14F H -1.0457 -1.0349 0.4326 0.113 Uiso 0.50 1 calc PR A 2
C15 C -0.8465(8) -1.0287(5) 0.3331(4) 0.030(2) Uani 1 1 d . . .
H15A H -0.7824 -1.0502 0.3480 0.036 Uiso 1 1 calc R A .
C16 C -0.7245(8) -1.0419(5) 0.2262(4) 0.030(2) Uani 1 1 d . . .
C17 C -0.6814(8) -1.0313(5) 0.1801(4) 0.032(3) Uani 1 1 d . . .
C18 C -0.6873(8) -1.0919(6) 0.1334(4) 0.031(3) Uani 1 1 d . . .
C19 C -0.6656(11) -1.0824(7) 0.0762(4) 0.050(3) Uani 1 1 d . . .
C20 C -0.7623(12) -1.0399(8) 0.0506(5) 0.077(4) Uani 1 1 d . . .
H20A H -0.7514 -0.9858 0.0729 0.116 Uiso 1 1 calc R . .
H20B H -0.8346 -1.0669 0.0518 0.116 Uiso 1 1 calc R . .
H20C H -0.7613 -1.0405 0.0112 0.116 Uiso 1 1 calc R . .
C21 C -0.5527(11) -1.0342(8) 0.0815(5) 0.073(4) Uani 1 1 d . . .
H21A H -0.5532 -0.9796 0.1003 0.110 Uiso 1 1 calc R . .
H21B H -0.5395 -1.0371 0.0437 0.110 Uiso 1 1 calc R . .
H21C H -0.4928 -1.0548 0.1041 0.110 Uiso 1 1 calc R . .
C22 C -0.6698(12) -1.1614(7) 0.0339(5) 0.069(4) Uani 1 1 d . . .
H22A H -0.6199 -1.1929 0.0523 0.104 Uiso 1 1 calc R . .
H22B H -0.6456 -1.1519 0.0006 0.104 Uiso 1 1 calc R . .
H22C H -0.7467 -1.1894 0.0222 0.104 Uiso 1 1 calc R . .
C23 C -0.7206(9) -1.1670(7) 0.1379(5) 0.047(3) Uani 1 1 d . . .
H23A H -0.7183 -1.2099 0.1080 0.056 Uiso 1 1 calc R . .
C24 C -0.7577(8) -1.1823(6) 0.1851(4) 0.038(3) Uani 1 1 d . . .
C25 C -0.7924(10) -1.2674(6) 0.1868(5) 0.049(3) Uani 1 1 d . . .
C26 C -0.8665(12) -1.3156(7) 0.1301(6) 0.081(5) Uani 1 1 d . . .
H26A H -0.9337 -1.2914 0.1201 0.121 Uiso 1 1 calc R . .
H26B H -0.8886 -1.3687 0.1333 0.121 Uiso 1 1 calc R . .
H26C H -0.8247 -1.3176 0.1005 0.121 Uiso 1 1 calc R . .
C27 C -0.6786(11) -1.3013(7) 0.2023(6) 0.071(4) Uani 1 1 d . . .
H27A H -0.6381 -1.3008 0.1725 0.107 Uiso 1 1 calc R . .
H27B H -0.6953 -1.3551 0.2056 0.107 Uiso 1 1 calc R . .
H27C H -0.6322 -1.2691 0.2385 0.107 Uiso 1 1 calc R . .
C28 C -0.8540(11) -1.2705(6) 0.2336(6) 0.067(4) Uani 1 1 d . . .
H28A H -0.9207 -1.2448 0.2270 0.100 Uiso 1 1 calc R . .
H28B H -0.8043 -1.2437 0.2704 0.100 Uiso 1 1 calc R . .
H28C H -0.8767 -1.3251 0.2333 0.100 Uiso 1 1 calc R . .
C29 C -0.7616(9) -1.1188(6) 0.2269(4) 0.034(3) Uani 1 1 d . . .
H29A H -0.7909 -1.1274 0.2578 0.041 Uiso 1 1 calc R . .
C30 C -0.6282(8) -0.9581(5) 0.3242(4) 0.025(2) Uani 1 1 d . B .
C31 C -0.5761(8) -0.8817(5) 0.3544(4) 0.024(2) Uani 1 1 d . . .
C32 C -0.4732(8) -0.8699(6) 0.3957(4) 0.032(3) Uani 1 1 d . . .
C33 C -0.4047(10) -0.7880(7) 0.4250(5) 0.047(3) Uani 1 1 d . . .
C34 C -0.3826(10) -0.7442(7) 0.3802(5) 0.057(3) Uani 1 1 d . . .
H34A H -0.3348 -0.7717 0.3582 0.086 Uiso 1 1 calc R . .
H34B H -0.3450 -0.6910 0.3992 0.086 Uiso 1 1 calc R . .
H34C H -0.4541 -0.7422 0.3547 0.086 Uiso 1 1 calc R . .
C35 C -0.4713(11) -0.7383(7) 0.4635(5) 0.064(4) Uani 1 1 d . . .
H35A H -0.4910 -0.7670 0.4905 0.096 Uiso 1 1 calc R . .
H35B H -0.5400 -0.7285 0.4397 0.096 Uiso 1 1 calc R . .
H35C H -0.4246 -0.6884 0.4843 0.096 Uiso 1 1 calc R . .
C36 C -0.2926(10) -0.7906(7) 0.4623(5) 0.070(4) Uani 1 1 d . . .
H36A H -0.2560 -0.8307 0.4423 0.105 Uiso 1 1 calc R . .
H36B H -0.3033 -0.8031 0.4975 0.105 Uiso 1 1 calc R . .
H36C H -0.2455 -0.7396 0.4712 0.105 Uiso 1 1 calc R . .
C37 C -0.4339(9) -0.9347(7) 0.4096(4) 0.041(3) Uani 1 1 d . . .
H37A H -0.3672 -0.9277 0.4386 0.049 Uiso 1 1 calc R . .
C38 C -0.4880(10) -1.0102(6) 0.3830(5) 0.043(3) Uani 1 1 d . B .
C39 C -0.4404(10) -1.0813(7) 0.4013(5) 0.055(3) Uani 1 1 d . . .
C40 C -0.325(2) -1.0833(15) 0.4003(11) 0.067(8) Uiso 0.50 1 d P B 3
H40A H -0.2943 -1.1181 0.4233 0.100 Uiso 0.50 1 calc PR B 3
H40B H -0.2828 -1.0306 0.4158 0.100 Uiso 0.50 1 calc PR B 3
H40C H -0.3195 -1.1026 0.3611 0.100 Uiso 0.50 1 calc PR B 3
C41 C -0.445(2) -1.0744(15) 0.4676(10) 0.067(7) Uiso 0.50 1 d P B 3
H41A H -0.4134 -1.0212 0.4900 0.100 Uiso 0.50 1 calc PR B 3
H41B H -0.4004 -1.1115 0.4826 0.100 Uiso 0.50 1 calc PR B 3
H41C H -0.5225 -1.0863 0.4699 0.100 Uiso 0.50 1 calc PR B 3
C42 C -0.516(2) -1.1632(12) 0.3680(10) 0.047(6) Uiso 0.50 1 d P B 3
H42A H -0.5121 -1.1748 0.3282 0.071 Uiso 0.50 1 calc PR B 3
H42B H -0.5944 -1.1604 0.3701 0.071 Uiso 0.50 1 calc PR B 3
H42C H -0.4893 -1.2046 0.3854 0.071 Uiso 0.50 1 calc PR B 3
C40' C -0.341(2) -1.0538(16) 0.4515(12) 0.080(9) Uiso 0.50 1 d P B 4
H40D H -0.2800 -1.0255 0.4404 0.120 Uiso 0.50 1 calc PR B 4
H40E H -0.3146 -1.0990 0.4641 0.120 Uiso 0.50 1 calc PR B 4
H40F H -0.3624 -1.0192 0.4826 0.120 Uiso 0.50 1 calc PR B 4
C41' C -0.529(2) -1.1282(16) 0.4111(12) 0.072(8) Uiso 0.50 1 d P B 4
H41D H -0.5535 -1.1747 0.3795 0.108 Uiso 0.50 1 calc PR B 4
H41E H -0.5910 -1.0987 0.4141 0.108 Uiso 0.50 1 calc PR B 4
H41F H -0.5028 -1.1441 0.4464 0.108 Uiso 0.50 1 calc PR B 4
C42' C -0.399(2) -1.1218(16) 0.3484(11) 0.077(8) Uiso 0.50 1 d P B 4
H42D H -0.4506 -1.1177 0.3137 0.116 Uiso 0.50 1 calc PR B 4
H42E H -0.3965 -1.1769 0.3480 0.116 Uiso 0.50 1 calc PR B 4
H42F H -0.3237 -1.0960 0.3504 0.116 Uiso 0.50 1 calc PR B 4
C43 C -0.5808(8) -1.0210(6) 0.3394(4) 0.028(2) Uani 1 1 d . . .
H43A H -0.6139 -1.0726 0.3190 0.033 Uiso 1 1 calc R B .
C44 C -0.9262(9) -0.9362(5) 0.1798(4) 0.034(3) Uani 1 1 d . . .
H44A H -1.0038 -0.9600 0.1591 0.041 Uiso 1 1 calc R . .
H44B H -0.8780 -0.9777 0.1779 0.041 Uiso 1 1 calc R . .
C45 C -0.8847(9) -0.8739(5) 0.1537(4) 0.035(3) Uani 1 1 d . . .
H45A H -0.8095 -0.8478 0.1767 0.042 Uiso 1 1 calc R . .
H45B H -0.8770 -0.8984 0.1151 0.042 Uiso 1 1 calc R . .
C46 C -0.9277(9) -0.7430(5) 0.1496(4) 0.027(2) Uani 1 1 d . . .
C47 C -1.0125(8) -0.6881(5) 0.1422(4) 0.034(3) Uani 1 1 d . . .
H47A H -1.0864 -0.7141 0.1434 0.040 Uiso 1 1 calc R . .
H47B H -1.0198 -0.6767 0.1045 0.040 Uiso 1 1 calc R . .
C48 C -1.0506(9) -0.5286(5) 0.1688(5) 0.037(3) Uani 1 1 d . . .
C49 C -1.0802(10) -0.4689(7) 0.2063(6) 0.056(4) Uani 1 1 d . . .
H49A H -1.0643 -0.4682 0.2455 0.068 Uiso 1 1 calc R . .
C50 C -1.1330(12) -0.4096(8) 0.1879(7) 0.074(4) Uani 1 1 d . . .
H50A H -1.1534 -0.3694 0.2143 0.089 Uiso 1 1 calc R . .
C51 C -1.1548(11) -0.4104(7) 0.1319(7) 0.070(4) Uani 1 1 d . . .
H51A H -1.1895 -0.3698 0.1192 0.084 Uiso 1 1 calc R . .
C52 C -1.1273(10) -0.4688(7) 0.0935(5) 0.057(3) Uani 1 1 d . . .
H52A H -1.1448 -0.4692 0.0544 0.068 Uiso 1 1 calc R . .
C53 C -1.0738(9) -0.5274(6) 0.1115(5) 0.044(3) Uani 1 1 d . . .
H53A H -1.0530 -0.5668 0.0848 0.053 Uiso 1 1 calc R . .
C54 C -1.0269(9) -0.6112(6) 0.2556(4) 0.033(3) Uani 1 1 d . . .
C55 C -1.1403(9) -0.6315(6) 0.2501(5) 0.045(3) Uani 1 1 d . . .
H55A H -1.1904 -0.6423 0.2137 0.054 Uiso 1 1 calc R . .
C56 C -1.1824(12) -0.6365(7) 0.2978(6) 0.067(4) Uani 1 1 d . . .
H56A H -1.2607 -0.6466 0.2948 0.080 Uiso 1 1 calc R . .
C57 C -1.1055(14) -0.6260(8) 0.3494(6) 0.076(4) Uani 1 1 d . . .
H57A H -1.1318 -0.6319 0.3817 0.091 Uiso 1 1 calc R . .
C58 C -0.9946(12) -0.6077(7) 0.3547(5) 0.062(4) Uani 1 1 d . . .
H58A H -0.9433 -0.6002 0.3904 0.074 Uiso 1 1 calc R . .
C59 C -0.9560(11) -0.6000(6) 0.3071(5) 0.049(3) Uani 1 1 d . . .
H59A H -0.8778 -0.5866 0.3109 0.058 Uiso 1 1 calc R . .
C60 C -0.5326(8) -0.9257(5) 0.2140(4) 0.030(2) Uani 1 1 d . . .
H60A H -0.4776 -0.9530 0.1965 0.036 Uiso 1 1 calc R . .
H60B H -0.5274 -0.9362 0.2519 0.036 Uiso 1 1 calc R . .
C61 C -0.5076(9) -0.8400(5) 0.2195(4) 0.031(3) Uani 1 1 d . . .
H61A H -0.5712 -0.8151 0.2298 0.038 Uiso 1 1 calc R . .
H61B H -0.4404 -0.8181 0.2508 0.038 Uiso 1 1 calc R . .
C62 C -0.5337(8) -0.7631(6) 0.1501(4) 0.029(2) Uani 1 1 d . . .
C63 C -0.4896(9) -0.7373(6) 0.1024(4) 0.038(3) Uani 1 1 d . . .
H63A H -0.4621 -0.7816 0.0803 0.045 Uiso 1 1 calc R . .
H63B H -0.4256 -0.6946 0.1194 0.045 Uiso 1 1 calc R . .
C64 C -0.5296(10) -0.6647(7) 0.0078(4) 0.043(3) Uani 1 1 d . . .
C65 C -0.586(2) -0.6895(14) -0.0510(10) 0.054(7) Uiso 0.50 1 d P C 5
H65A H -0.6499 -0.7284 -0.0654 0.065 Uiso 0.50 1 calc PR C 5
C66 C -0.534(2) -0.6489(14) -0.0869(11) 0.054(7) Uiso 0.50 1 d P C 5
H66A H -0.5652 -0.6612 -0.1266 0.065 Uiso 0.50 1 calc PR C 5
C65' C -0.590(2) -0.6279(12) -0.0274(9) 0.043(6) Uiso 0.50 1 d P C 6
H65B H -0.6667 -0.6266 -0.0282 0.052 Uiso 0.50 1 calc PR C 6
C66' C -0.541(2) -0.5918(16) -0.0628(11) 0.073(8) Uiso 0.50 1 d P C 6
H66B H -0.5860 -0.5668 -0.0874 0.088 Uiso 0.50 1 calc PR C 6
C67 C -0.4366(12) -0.5912(7) -0.0631(6) 0.069(4) Uiso 1 1 d . . .
H67A H -0.4035 -0.5660 -0.0870 0.083 Uiso 1 1 calc R C 5
C68 C -0.394(3) -0.573(2) -0.0097(15) 0.108(12) Uiso 0.50 1 d P C 5
H68A H -0.3294 -0.5352 0.0064 0.129 Uiso 0.50 1 calc PR C 5
C69 C -0.446(3) -0.613(2) 0.0258(15) 0.094(11) Uiso 0.50 1 d P C 5
H69A H -0.4151 -0.5975 0.0655 0.113 Uiso 0.50 1 calc PR C 5
C68' C -0.3654(19) -0.6196(12) -0.0221(8) 0.034(5) Uiso 0.50 1 d P C 6
H68B H -0.2876 -0.6168 -0.0210 0.040 Uiso 0.50 1 calc PR C 6
C69' C -0.4083(16) -0.6512(11) 0.0161(8) 0.024(5) Uiso 0.50 1 d P C 6
H69B H -0.3604 -0.6640 0.0470 0.029 Uiso 0.50 1 calc PR C 6
C70 C -0.6984(9) -0.7845(6) 0.0165(4) 0.037(3) Uani 1 1 d . . .
C71 C -0.8091(12) -0.7828(8) 0.0153(5) 0.072(4) Uiso 1 1 d . C .
H71A H -0.8317 -0.7367 0.0342 0.086 Uiso 1 1 calc R . .
C72 C -0.8906(15) -0.8485(9) -0.0135(6) 0.098(5) Uiso 1 1 d . . .
H72A H -0.9676 -0.8486 -0.0134 0.118 Uiso 1 1 calc R C .
C73 C -0.8516(13) -0.9152(9) -0.0431(6) 0.084(4) Uiso 1 1 d . C .
H73A H -0.9042 -0.9603 -0.0633 0.100 Uiso 1 1 calc R . .
C74 C -0.7439(13) -0.9158(8) -0.0430(6) 0.076(4) Uiso 1 1 d . . .
H74A H -0.7205 -0.9604 -0.0635 0.091 Uiso 1 1 calc R C .
C75 C -0.6670(11) -0.8515(7) -0.0133(5) 0.060(3) Uiso 1 1 d . C .
H75A H -0.5900 -0.8526 -0.0129 0.072 Uiso 1 1 calc R . .
C76 C -0.7185(8) -0.8003(5) 0.3589(4) 0.027(2) Uani 1 1 d . . .
H76A H -0.6983 -0.7841 0.4009 0.032 Uiso 1 1 calc R . .
H76B H -0.7776 -0.8466 0.3468 0.032 Uiso 1 1 calc R . .
C77 C -0.7596(9) -0.7350(5) 0.3348(4) 0.039(3) Uani 1 1 d . . .
H77A H -0.7754 -0.7511 0.2929 0.046 Uiso 1 1 calc R . .
H77B H -0.8306 -0.7244 0.3454 0.046 Uiso 1 1 calc R . .
C78 C -0.6358(9) -0.6267(6) 0.3214(4) 0.038(3) Uani 1 1 d . . .
C79 C -0.5484(10) -0.5558(6) 0.3480(5) 0.051(3) Uani 1 1 d . . .
H79A H -0.4765 -0.5669 0.3387 0.061 Uiso 1 1 calc R . .
H79B H -0.5370 -0.5444 0.3898 0.061 Uiso 1 1 calc R . .
C80 C -0.6967(12) -0.4384(6) 0.3563(5) 0.052(4) Uani 1 1 d . . .
C81 C -0.7773(12) -0.4051(8) 0.3256(6) 0.070(4) Uani 1 1 d . . .
H81A H -0.7734 -0.4013 0.2885 0.083 Uiso 1 1 calc R . .
C82 C -0.8633(14) -0.3774(8) 0.3477(6) 0.087(5) Uani 1 1 d . . .
H82A H -0.9202 -0.3571 0.3253 0.105 Uiso 1 1 calc R . .
C83 C -0.8658(17) -0.3795(9) 0.4035(8) 0.095(6) Uani 1 1 d . . .
H83A H -0.9222 -0.3582 0.4200 0.114 Uiso 1 1 calc R . .
C84 C -0.7869(17) -0.4125(8) 0.4336(6) 0.088(6) Uani 1 1 d . . .
H84A H -0.7907 -0.4157 0.4709 0.106 Uiso 1 1 calc R . .
C85 C -0.7003(13) -0.4416(6) 0.4115(5) 0.069(4) Uani 1 1 d . . .
H85A H -0.6448 -0.4633 0.4335 0.083 Uiso 1 1 calc R . .
C86 C -0.4714(7) -0.3963(5) 0.3472(4) 0.062(4) Uiso 1 1 d G . .
C87 C -0.4292(8) -0.3619(5) 0.4047(4) 0.078(4) Uiso 1 1 d G . .
H87A H -0.4684 -0.3741 0.4315 0.093 Uiso 1 1 calc R . .
C88 C -0.3298(8) -0.3096(5) 0.4229(3) 0.076(4) Uiso 1 1 d G . .
H88A H -0.3010 -0.2861 0.4622 0.091 Uiso 1 1 calc R . .
C89 C -0.2725(7) -0.2918(6) 0.3837(5) 0.127(7) Uiso 1 1 d G . .
H89A H -0.2045 -0.2561 0.3961 0.153 Uiso 1 1 calc R . .
C90 C -0.3146(10) -0.3262(7) 0.3262(5) 0.182(10) Uiso 1 1 d G . .
H90A H -0.2755 -0.3140 0.2993 0.219 Uiso 1 1 calc R . .
C91 C -0.4141(10) -0.3784(6) 0.3080(3) 0.143(7) Uiso 1 1 d G . .
H91A H -0.4429 -0.4019 0.2687 0.172 Uiso 1 1 calc R . .
N4 N -0.8104(9) -0.5321(6) 0.0929(4) 0.042(2) Uani 1 1 d . . .
O10 O -0.8495(6) -0.6002(4) 0.0957(3) 0.0381(18) Uani 1 1 d . . .
O11 O -0.7296(7) -0.4959(4) 0.1341(3) 0.0401(19) Uani 1 1 d . . .
O12 O -0.8464(8) -0.5041(5) 0.0538(3) 0.063(2) Uani 1 1 d . . .
N5 N -0.4368(12) -0.5405(7) 0.1973(6) 0.077(4) Uani 1 1 d . . .
O13 O -0.4667(7) -0.5928(5) 0.2222(4) 0.081(3) Uani 1 1 d . . .
O14 O -0.5133(8) -0.5129(5) 0.1694(4) 0.062(2) Uani 1 1 d . . .
O15 O -0.3395(9) -0.5192(8) 0.2015(8) 0.177(7) Uani 1 1 d . . .
N6 N 0.7405(7) 0.1414(5) 0.1123(3) 0.033(2) Uani 1 1 d . . .
O16 O 0.6461(6) 0.1014(4) 0.0967(3) 0.0453(19) Uani 1 1 d . . .
O17 O 0.7543(6) 0.2082(4) 0.1413(3) 0.058(2) Uani 1 1 d . . .
O18 O 0.8221(6) 0.1119(4) 0.0968(3) 0.047(2) Uani 1 1 d . . .
N7 N 0.6783(17) 0.5788(11) 0.5136(8) 0.144(6) Uiso 1 1 d D . .
O19 O 0.5893(11) 0.5778(6) 0.5258(5) 0.108(4) Uiso 1 1 d D . .
O20 O 0.6808(13) 0.5168(9) 0.4676(6) 0.164(5) Uiso 1 1 d D . .
O21 O 0.7751(16) 0.6189(10) 0.5336(7) 0.186(6) Uiso 1 1 d D . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O7 Th1 O9 135.6(2) . . ?
O7 Th1 O8 139.7(2) . . ?
O9 Th1 O8 72.8(2) . . ?
O7 Th1 O4 88.2(2) . . ?
O9 Th1 O4 135.6(2) . . ?
O8 Th1 O4 75.4(2) . . ?
O7 Th1 O5 132.2(2) . . ?
O9 Th1 O5 72.8(2) . . ?
O8 Th1 O5 76.7(2) . . ?
O4 Th1 O5 70.3(2) . . ?
O7 Th1 O6 69.1(2) . . ?
O9 Th1 O6 127.3(2) . . ?
O8 Th1 O6 70.6(2) . . ?
O4 Th1 O6 66.6(2) . . ?
O5 Th1 O6 130.8(2) . . ?
O7 Th1 O11 73.9(2) . . ?
O9 Th1 O11 78.6(2) . . ?
O8 Th1 O11 146.4(2) . . ?
O4 Th1 O11 116.3(2) . . ?
O5 Th1 O11 78.3(2) . . ?
O6 Th1 O11 142.8(2) . . ?
O7 Th1 O13 86.7(3) . . ?
O9 Th1 O13 71.6(3) . . ?
O8 Th1 O13 76.1(3) . . ?
O4 Th1 O13 128.5(2) . . ?
O5 Th1 O13 140.1(3) . . ?
O6 Th1 O13 63.8(2) . . ?
O11 Th1 O13 111.2(3) . . ?
O7 Th1 O14 67.5(2) . . ?
O9 Th1 O14 69.1(2) . . ?
O8 Th1 O14 119.9(3) . . ?
O4 Th1 O14 155.2(2) . . ?
O5 Th1 O14 129.6(2) . . ?
O6 Th1 O14 98.8(3) . . ?
O11 Th1 O14 62.9(3) . . ?
O13 Th1 O14 48.8(3) . . ?
O7 Th1 O10 64.2(2) . . ?
O9 Th1 O10 118.6(2) . . ?
O8 Th1 O10 135.7(2) . . ?
O4 Th1 O10 68.1(2) . . ?
O5 Th1 O10 68.1(2) . . ?
O6 Th1 O10 114.1(2) . . ?
O11 Th1 O10 48.9(2) . . ?
O13 Th1 O10 147.4(3) . . ?
O14 Th1 O10 103.3(3) . . ?
O7 Th1 N4 64.5(2) . . ?
O9 Th1 N4 100.1(3) . . ?
O8 Th1 N4 150.8(2) . . ?
O4 Th1 N4 92.9(3) . . ?
O5 Th1 N4 74.2(2) . . ?
O6 Th1 N4 129.5(2) . . ?
O11 Th1 N4 24.3(2) . . ?
O13 Th1 N4 129.5(3) . . ?
O14 Th1 N4 81.2(3) . . ?
O10 Th1 N4 24.8(2) . . ?
O5 P1 C48 112.4(4) . . ?
O5 P1 C54 110.6(5) . . ?
C48 P1 C54 106.0(5) . . ?
O5 P1 C47 112.2(4) . . ?
C48 P1 C47 107.0(5) . . ?
C54 P1 C47 108.2(5) . . ?
O7 P2 C70 110.8(5) . . ?
O7 P2 C64 111.2(4) . . ?
C70 P2 C64 109.8(5) . . ?
O7 P2 C63 109.0(4) . . ?
C70 P2 C63 108.6(5) . . ?
C64 P2 C63 107.5(5) . . ?
O9 P3 C86 109.9(4) . . ?
O9 P3 C80 111.5(6) . . ?
C86 P3 C80 107.8(5) . . ?
O9 P3 C79 110.4(5) . . ?
C86 P3 C79 109.2(5) . . ?
C80 P3 C79 108.0(5) . . ?
C46 N1 C45 124.2(8) . . ?
C62 N2 C61 120.7(8) . . ?
C78 N3 C77 123.8(8) . . ?
C3 O1 C44 117.1(7) . . ?
C17 O2 C60 111.3(7) . . ?
C31 O3 C76 114.1(7) . . ?
C46 O4 Th1 144.2(6) . . ?
P1 O5 Th1 138.5(4) . . ?
C62 O6 Th1 143.5(6) . . ?
P2 O7 Th1 140.7(4) . . ?
C78 O8 Th1 142.1(6) . . ?
P3 O9 Th1 139.5(4) . . ?
C2 C1 C16 111.3(7) . . ?
C2 C1 C30 110.3(7) . . ?
C16 C1 C30 111.5(8) . . ?
C3 C2 C15 118.0(8) . . ?
C3 C2 C1 120.9(8) . . ?
C15 C2 C1 121.0(9) . . ?
C2 C3 O1 120.2(8) . . ?
C2 C3 C4 122.2(8) . . ?
O1 C3 C4 117.2(8) . . ?
C9 C4 C3 115.1(9) . . ?
C9 C4 C5 119.9(9) . . ?
C3 C4 C5 125.0(8) . . ?
C8 C5 C4 112.9(8) . . ?
C8 C5 C7 107.0(10) . . ?
C4 C5 C7 110.4(9) . . ?
C8 C5 C6 106.4(10) . . ?
C4 C5 C6 111.7(9) . . ?
C7 C5 C6 108.0(10) . . ?
C10 C9 C4 124.3(9) . . ?
C9 C10 C15 116.8(9) . . ?
C9 C10 C11 122.1(9) . . ?
C15 C10 C11 121.2(9) . . ?
C14' C11 C13 135.1(16) . . ?
C14' C11 C10 111.0(14) . . ?
C13 C11 C10 113.4(12) . . ?
C14' C11 C13' 110.4(16) . . ?
C13 C11 C13' 43.7(12) . . ?
C10 C11 C13' 113.5(11) . . ?
C14' C11 C12 46.1(13) . . ?
C13 C11 C12 118.2(15) . . ?
C10 C11 C12 112.3(11) . . ?
C13' C11 C12 133.9(13) . . ?
C14' C11 C12' 112.3(17) . . ?
C13 C11 C12' 60.3(14) . . ?
C10 C11 C12' 106.8(12) . . ?
C13' C11 C12' 102.4(14) . . ?
C12 C11 C12' 68.3(13) . . ?
C14' C11 C14 55.6(15) . . ?
C13 C11 C14 104.8(16) . . ?
C10 C11 C14 105.8(12) . . ?
C13' C11 C14 62.6(13) . . ?
C12 C11 C14 100.3(13) . . ?
C12' C11 C14 147.4(14) . . ?
C2 C15 C10 123.3(9) . . ?
C29 C16 C17 117.0(8) . . ?
C29 C16 C1 121.3(8) . . ?
C17 C16 C1 121.7(8) . . ?
C18 C17 C16 122.4(9) . . ?
C18 C17 O2 119.7(8) . . ?
C16 C17 O2 117.4(8) . . ?
C17 C18 C23 117.0(9) . . ?
C17 C18 C19 125.3(9) . . ?
C23 C18 C19 117.7(9) . . ?
C21 C19 C18 113.9(9) . . ?
C21 C19 C22 106.5(10) . . ?
C18 C19 C22 112.9(9) . . ?
C21 C19 C20 109.2(10) . . ?
C18 C19 C20 105.5(9) . . ?
C22 C19 C20 108.6(10) . . ?
C18 C23 C24 122.9(10) . . ?
C29 C24 C23 116.8(9) . . ?
C29 C24 C25 123.7(9) . . ?
C23 C24 C25 119.5(9) . . ?
C28 C25 C26 109.2(10) . . ?
C28 C25 C24 110.9(9) . . ?
C26 C25 C24 112.0(10) . . ?
C28 C25 C27 108.0(10) . . ?
C26 C25 C27 111.0(10) . . ?
C24 C25 C27 105.7(9) . . ?
C24 C29 C16 123.2(9) . . ?
C43 C30 C31 118.2(9) . . ?
C43 C30 C1 119.9(8) . . ?
C31 C30 C1 121.9(8) . . ?
O3 C31 C30 118.2(8) . . ?
O3 C31 C32 120.8(9) . . ?
C30 C31 C32 120.5(9) . . ?
C37 C32 C31 117.6(9) . . ?
C37 C32 C33 119.5(10) . . ?
C31 C32 C33 123.0(9) . . ?
C36 C33 C34 107.2(10) . . ?
C36 C33 C32 113.4(9) . . ?
C34 C33 C32 110.2(9) . . ?
C36 C33 C35 107.2(9) . . ?
C34 C33 C35 108.3(9) . . ?
C32 C33 C35 110.3(9) . . ?
C32 C37 C38 122.6(10) . . ?
C43 C38 C37 119.1(10) . . ?
C43 C38 C39 120.7(10) . . ?
C37 C38 C39 120.1(11) . . ?
C41' C39 C40 138.2(18) . . ?
C41' C39 C40' 114.3(18) . . ?
C40 C39 C40' 53.6(14) . . ?
C41' C39 C38 107.6(15) . . ?
C40 C39 C38 114.1(14) . . ?
C40' C39 C38 110.4(14) . . ?
C41' C39 C42' 112.5(17) . . ?
C40 C39 C42' 55.5(14) . . ?
C40' C39 C42' 108.7(17) . . ?
C38 C39 C42' 102.7(13) . . ?
C41' C39 C42 45.0(12) . . ?
C40 C39 C42 111.3(16) . . ?
C40' C39 C42 135.9(16) . . ?
C38 C39 C42 113.2(12) . . ?
C42' C39 C42 67.8(13) . . ?
C41' C39 C41 63.2(15) . . ?
C40 C39 C41 105.3(16) . . ?
C40' C39 C41 55.0(14) . . ?
C38 C39 C41 108.0(12) . . ?
C42' C39 C41 148.7(16) . . ?
C42 C39 C41 104.0(14) . . ?
C38 C43 C30 121.6(10) . . ?
O1 C44 C45 108.2(8) . . ?
N1 C45 C44 112.2(8) . . ?
O4 C46 N1 119.2(9) . . ?
O4 C46 C47 120.5(8) . . ?
N1 C46 C47 120.3(9) . . ?
C46 C47 P1 112.8(7) . . ?
C49 C48 C53 117.8(10) . . ?
C49 C48 P1 118.9(9) . . ?
C53 C48 P1 123.1(8) . . ?
C48 C49 C50 121.7(12) . . ?
C51 C50 C49 119.0(12) . . ?
C50 C51 C52 120.9(12) . . ?
C51 C52 C53 120.4(12) . . ?
C52 C53 C48 120.2(11) . . ?
C59 C54 C55 119.0(10) . . ?
C59 C54 P1 120.5(8) . . ?
C55 C54 P1 120.5(9) . . ?
C54 C55 C56 120.7(11) . . ?
C57 C56 C55 117.8(12) . . ?
C58 C57 C56 121.6(12) . . ?
C57 C58 C59 119.1(13) . . ?
C54 C59 C58 121.7(12) . . ?
O2 C60 C61 108.5(8) . . ?
N2 C61 C60 114.0(8) . . ?
O6 C62 N2 124.5(9) . . ?
O6 C62 C63 119.9(9) . . ?
N2 C62 C63 115.5(8) . . ?
C62 C63 P2 112.3(7) . . ?
C69 C64 C65' 96(2) . . ?
C69 C64 C65 122(2) . . ?
C65' C64 C65 48.1(11) . . ?
C69 C64 C69' 37.4(15) . . ?
C65' C64 C69' 116.9(15) . . ?
C65 C64 C69' 111.8(14) . . ?
C69 C64 P2 121.4(18) . . ?
C65' C64 P2 118.4(12) . . ?
C65 C64 P2 116.0(12) . . ?
C69' C64 P2 122.4(10) . . ?
C64 C65 C66 113(2) . . ?
C67 C66 C65 121(2) . . ?
C64 C65' C66' 121(2) . . ?
C67 C66' C65' 122(3) . . ?
C68 C67 C66' 99(2) . . ?
C68 C67 C68' 40.5(16) . . ?
C66' C67 C68' 119.7(19) . . ?
C68 C67 C66 120(2) . . ?
C66' C67 C66 46.7(14) . . ?
C68' C67 C66 106.8(16) . . ?
C67 C68 C69 119(3) . . ?
C64 C69 C68 125(3) . . ?
C69' C68' C67 120.1(19) . . ?
C68' C69' C64 118.0(17) . . ?
C71 C70 C75 118.8(12) . . ?
C71 C70 P2 121.0(9) . . ?
C75 C70 P2 120.2(9) . . ?
C70 C71 C72 121.1(14) . . ?
C71 C72 C73 116.7(16) . . ?
C74 C73 C72 122.0(16) . . ?
C73 C74 C75 119.5(14) . . ?
C74 C75 C70 121.9(13) . . ?
O3 C76 C77 107.3(8) . . ?
N3 C77 C76 112.1(9) . . ?
O8 C78 N3 121.7(9) . . ?
O8 C78 C79 119.9(9) . . ?
N3 C78 C79 118.4(9) . . ?
C78 C79 P3 112.2(8) . . ?
C81 C80 C85 119.3(12) . . ?
C81 C80 P3 117.8(9) . . ?
C85 C80 P3 122.8(12) . . ?
C82 C81 C80 121.4(13) . . ?
C81 C82 C83 119.2(16) . . ?
C84 C83 C82 119.4(16) . . ?
C83 C84 C85 121.8(14) . . ?
C84 C85 C80 118.8(14) . . ?
C87 C86 C91 120.0 . . ?
C87 C86 P3 120.7(7) . . ?
C91 C86 P3 118.8(7) . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C86 120.0 . . ?
O12 N4 O11 121.9(10) . . ?
O12 N4 O10 122.8(10) . . ?
O11 N4 O10 115.3(9) . . ?
O12 N4 Th1 169.6(7) . . ?
O11 N4 Th1 55.0(5) . . ?
O10 N4 Th1 61.2(5) . . ?
N4 O10 Th1 94.0(6) . . ?
N4 O11 Th1 100.7(6) . . ?
O15 N5 O14 122.3(14) . . ?
O15 N5 O13 120.5(16) . . ?
O14 N5 O13 117.2(11) . . ?
N5 O13 Th1 97.0(8) . . ?
N5 O14 Th1 96.8(7) . . ?
O17 N6 O16 120.5(9) . . ?
O17 N6 O18 120.8(9) . . ?
O16 N6 O18 118.7(8) . . ?
O19 N7 O21 136(2) . . ?
O19 N7 O20 113.6(19) . . ?
O21 N7 O20 109.9(18) . . ?
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
Th1 O7 2.395(6) . ?
Th1 O9 2.412(7) . ?
Th1 O8 2.419(6) . ?
Th1 O4 2.419(6) . ?
Th1 O5 2.431(6) . ?
Th1 O6 2.483(6) . ?
Th1 O11 2.528(6) . ?
Th1 O13 2.613(8) . ?
Th1 O14 2.637(8) . ?
Th1 O10 2.664(7) . ?
Th1 N4 3.032(10) . ?
P1 O5 1.516(7) . ?
P1 C48 1.772(11) . ?
P1 C54 1.783(9) . ?
P1 C47 1.800(9) . ?
P2 O7 1.511(6) . ?
P2 C70 1.762(11) . ?
P2 C64 1.787(10) . ?
P2 C63 1.802(10) . ?
P3 O9 1.485(7) . ?
P3 C86 1.764(8) . ?
P3 C80 1.796(12) . ?
P3 C79 1.796(12) . ?
N1 C46 1.312(11) . ?
N1 C45 1.460(11) . ?
N2 C62 1.313(12) . ?
N2 C61 1.458(10) . ?
N3 C78 1.321(11) . ?
N3 C77 1.465(12) . ?
O1 C3 1.407(10) . ?
O1 C44 1.435(10) . ?
O2 C17 1.414(10) . ?
O2 C60 1.447(11) . ?
O3 C31 1.394(10) . ?
O3 C76 1.449(11) . ?
O4 C46 1.276(11) . ?
O6 C62 1.233(10) . ?
O8 C78 1.262(11) . ?
C1 C2 1.525(12) . ?
C1 C16 1.530(12) . ?
C1 C30 1.535(12) . ?
C2 C3 1.380(12) . ?
C2 C15 1.386(12) . ?
C3 C4 1.440(13) . ?
C4 C9 1.411(12) . ?
C4 C5 1.530(14) . ?
C5 C8 1.528(14) . ?
C5 C7 1.534(15) . ?
C5 C6 1.535(15) . ?
C9 C10 1.373(13) . ?
C10 C15 1.397(13) . ?
C10 C11 1.529(13) . ?
C11 C14' 1.39(3) . ?
C11 C13 1.40(2) . ?
C11 C13' 1.53(2) . ?
C11 C12 1.55(2) . ?
C11 C12' 1.62(3) . ?
C11 C14 1.66(3) . ?
C16 C29 1.401(12) . ?
C16 C17 1.401(12) . ?
C17 C18 1.385(12) . ?
C18 C23 1.390(13) . ?
C18 C19 1.542(13) . ?
C19 C21 1.527(16) . ?
C19 C22 1.549(14) . ?
C19 C20 1.568(16) . ?
C23 C24 1.412(13) . ?
C24 C29 1.369(13) . ?
C24 C25 1.541(13) . ?
C25 C28 1.524(14) . ?
C25 C26 1.530(16) . ?
C25 C27 1.587(16) . ?
C30 C43 1.396(12) . ?
C30 C31 1.414(12) . ?
C31 C32 1.419(13) . ?
C32 C37 1.375(13) . ?
C32 C33 1.549(14) . ?
C33 C36 1.504(15) . ?
C33 C34 1.543(14) . ?
C33 C35 1.573(14) . ?
C37 C38 1.390(14) . ?
C38 C43 1.366(14) . ?
C38 C39 1.557(15) . ?
C39 C41' 1.40(3) . ?
C39 C40 1.43(3) . ?
C39 C40' 1.51(3) . ?
C39 C42' 1.57(3) . ?
C39 C42 1.60(2) . ?
C39 C41 1.64(2) . ?
C44 C45 1.499(12) . ?
C46 C47 1.507(13) . ?
C48 C49 1.384(14) . ?
C48 C53 1.396(14) . ?
C49 C50 1.398(15) . ?
C50 C51 1.358(17) . ?
C51 C52 1.370(16) . ?
C52 C53 1.388(14) . ?
C54 C59 1.353(14) . ?
C54 C55 1.381(14) . ?
C55 C56 1.406(14) . ?
C56 C57 1.389(18) . ?
C57 C58 1.347(18) . ?
C58 C59 1.392(14) . ?
C60 C61 1.494(12) . ?
C62 C63 1.539(12) . ?
C64 C69 1.25(3) . ?
C64 C65' 1.34(2) . ?
C64 C65 1.43(2) . ?
C64 C69' 1.46(2) . ?
C65 C66 1.47(3) . ?
C66 C67 1.42(3) . ?
C65' C66' 1.39(3) . ?
C66' C67 1.29(3) . ?
C67 C68 1.28(3) . ?
C67 C68' 1.41(2) . ?
C68 C69 1.45(4) . ?
C68' C69' 1.37(2) . ?
C70 C71 1.364(16) . ?
C70 C75 1.393(14) . ?
C71 C72 1.411(19) . ?
C72 C73 1.434(18) . ?
C73 C74 1.329(18) . ?
C74 C75 1.371(17) . ?
C76 C77 1.499(12) . ?
C78 C79 1.502(13) . ?
C80 C81 1.381(17) . ?
C80 C85 1.395(15) . ?
C81 C82 1.378(17) . ?
C82 C83 1.403(18) . ?
C83 C84 1.36(2) . ?
C84 C85 1.394(19) . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
N4 O12 1.209(10) . ?
N4 O11 1.270(11) . ?
N4 O10 1.277(10) . ?
N5 O15 1.198(14) . ?
N5 O14 1.253(14) . ?
N5 O13 1.288(13) . ?
N6 O17 1.222(10) . ?
N6 O16 1.241(10) . ?
N6 O18 1.271(10) . ?
N7 O19 1.198(18) . ?
N7 O21 1.27(2) . ?
N7 O20 1.413(17) . ?
