#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314643.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_4314643
loop_
_publ_author_name
'Eric J. Schelter'
'Ruilian Wu'
'Brian L. Scott'
'Joe D. Thompson'
'Thibault Cantat'
'Kevin D. John'
'Enrique R. Batista'
'David E. Morris'
'Jaqueline L. Kiplinger'
_publ_contact_author_address
;Los Alamos National Laboratory
Los Alamos, NM
87545
U.S.A.
;
_publ_contact_author_email       kiplinger@lanl.gov
_publ_contact_author_fax         505-667-9905
_publ_contact_author_name        'Jaqueline L. Kiplinger'
_publ_contact_author_phone       505-665-9553
_publ_section_title
;
 Actinide Redox-Active Ligand Complexes: Reversible Intramolecular
 Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              924
_journal_page_last               933
_journal_paper_doi               10.1021/ic901636f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C76 H88 N4 O Th'
_chemical_formula_weight         1305.58
_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                108.072(2)
_cell_angle_beta                 101.114(2)
_cell_angle_gamma                101.312(2)
_cell_formula_units_Z            4
_cell_length_a                   17.1974(19)
_cell_length_b                   18.163(2)
_cell_length_c                   24.980(3)
_cell_measurement_temperature    120(1)
_cell_volume                     6999.3(14)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
5 thf solvent molecules and 2 solvent hexane molecules, all disordered, were
treated using SQUEEZE platon.  A.L. Spek, 2003, J. Appl. Cryst. 36, 7-13.
;
_refine_diff_density_max         2.825
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         25322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                16152
_reflns_number_total             25322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901636f_si_001_3.cif
_cod_data_source_block           apx701s
_cod_original_cell_volume        6999.4(13)
_cod_original_formula_sum        'C76 H88 N4 O1 Th1'
_cod_database_code               4314643
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 0.960898(17) 0.682574(16) 0.258998(11) 0.01422(8) Uani 1 1 d . . .
Th2 Th 0.584684(16) 0.789773(16) 0.767723(12) 0.01404(8) Uani 1 1 d . . .
N1 N 1.0585(4) 0.7911(3) 0.3362(2) 0.0151(14) Uani 1 1 d . . .
N2 N 0.8757(4) 0.7359(4) 0.3139(3) 0.0187(15) Uani 1 1 d . . .
N3 N 1.0101(4) 0.5723(4) 0.2143(2) 0.0167(14) Uani 1 1 d . . .
N4 N 0.9289(4) 0.6750(3) 0.1630(2) 0.0154(14) Uani 1 1 d . . .
N5 N 0.6550(4) 0.8432(4) 0.8687(2) 0.0165(14) Uani 1 1 d . . .
N6 N 0.4972(4) 0.8574(3) 0.8055(3) 0.0165(14) Uani 1 1 d . . .
N7 N 0.5503(4) 0.6495(3) 0.7208(2) 0.0149(14) Uani 1 1 d . . .
N8 N 0.5784(3) 0.7777(3) 0.6712(3) 0.0145(14) Uani 1 1 d . . .
O1 O 0.8719(3) 0.5621(3) 0.2717(2) 0.0275(14) Uani 1 1 d . . .
O2 O 0.7065(3) 0.9064(3) 0.7789(2) 0.0200(12) Uani 1 1 d . . .
C1 C 1.1393(5) 0.8268(4) 0.3747(3) 0.0186(18) Uani 1 1 d . . .
C2 C 1.2087(5) 0.8297(4) 0.3532(3) 0.0195(18) Uani 1 1 d . . .
C3 C 1.2869(5) 0.8640(5) 0.3918(4) 0.027(2) Uani 1 1 d . . .
H3 H 1.3327 0.8668 0.3772 0.032 Uiso 1 1 calc R . .
C4 C 1.2975(5) 0.8939(5) 0.4512(4) 0.031(2) Uani 1 1 d . . .
H4 H 1.3502 0.9174 0.4766 0.037 Uiso 1 1 calc R . .
C5 C 1.2294(5) 0.8886(5) 0.4729(3) 0.029(2) Uani 1 1 d . . .
H5 H 1.2367 0.9086 0.5131 0.035 Uiso 1 1 calc R . .
C6 C 1.1505(5) 0.8541(5) 0.4358(3) 0.0233(19) Uani 1 1 d . . .
C7 C 1.2017(5) 0.8006(5) 0.2872(3) 0.025(2) Uani 1 1 d . . .
H7 H 1.1550 0.7521 0.2687 0.029 Uiso 1 1 calc R . .
C8 C 1.1812(6) 0.8616(5) 0.2584(4) 0.041(3) Uani 1 1 d . . .
H8A H 1.1251 0.8627 0.2562 0.062 Uiso 1 1 calc R . .
H8B H 1.1885 0.8454 0.2197 0.062 Uiso 1 1 calc R . .
H8C H 1.2174 0.9143 0.2815 0.062 Uiso 1 1 calc R . .
C9 C 1.2763(5) 0.7758(5) 0.2714(3) 0.031(2) Uani 1 1 d . . .
H9A H 1.3233 0.8221 0.2869 0.046 Uiso 1 1 calc R . .
H9B H 1.2653 0.7532 0.2296 0.046 Uiso 1 1 calc R . .
H9C H 1.2874 0.7363 0.2877 0.046 Uiso 1 1 calc R . .
C10 C 1.0788(5) 0.8444(5) 0.4637(3) 0.031(2) Uani 1 1 d . . .
H10 H 1.0300 0.8067 0.4330 0.037 Uiso 1 1 calc R . .
C11 C 1.0582(6) 0.9251(5) 0.4892(4) 0.039(2) Uani 1 1 d . . .
H11A H 1.1072 0.9653 0.5154 0.058 Uiso 1 1 calc R . .
H11B H 1.0176 0.9181 0.5101 0.058 Uiso 1 1 calc R . .
H11C H 1.0369 0.9421 0.4580 0.058 Uiso 1 1 calc R . .
C12 C 1.0966(5) 0.8098(5) 0.5119(3) 0.027(2) Uani 1 1 d . . .
H12A H 1.1119 0.7609 0.4967 0.041 Uiso 1 1 calc R . .
H12B H 1.0483 0.7987 0.5250 0.041 Uiso 1 1 calc R . .
H12C H 1.1410 0.8481 0.5441 0.041 Uiso 1 1 calc R . .
C13 C 1.0046(4) 0.8419(4) 0.3381(3) 0.0150(17) Uani 1 1 d . . .
C14 C 1.0273(5) 0.9284(5) 0.3457(3) 0.0192(18) Uani 1 1 d . . .
C15 C 1.0982(5) 0.9863(4) 0.3573(3) 0.0191(18) Uani 1 1 d . . .
H15 H 1.1486 0.9742 0.3616 0.023 Uiso 1 1 calc R . .
C16 C 1.0942(5) 1.0657(5) 0.3629(3) 0.028(2) Uani 1 1 d . . .
H16 H 1.1429 1.1047 0.3701 0.034 Uiso 1 1 calc R . .
C17 C 1.0208(4) 1.0878(4) 0.3580(3) 0.0193(18) Uani 1 1 d . . .
H17 H 1.0208 1.1405 0.3622 0.023 Uiso 1 1 calc R . .
C18 C 0.9458(5) 1.0284(4) 0.3464(3) 0.0200(18) Uani 1 1 d . . .
C19 C 0.8659(5) 1.0381(5) 0.3409(3) 0.026(2) Uani 1 1 d . . .
H19 H 0.8579 1.0882 0.3439 0.031 Uiso 1 1 calc R . .
C20 C 0.8001(5) 0.9754(5) 0.3311(3) 0.0230(19) Uani 1 1 d . . .
H20 H 0.7483 0.9845 0.3288 0.028 Uiso 1 1 calc R . .
C21 C 0.8075(5) 0.8971(4) 0.3244(3) 0.0203(18) Uani 1 1 d . . .
H21 H 0.7613 0.8551 0.3169 0.024 Uiso 1 1 calc R . .
C22 C 0.8841(5) 0.8844(4) 0.3291(3) 0.0170(17) Uani 1 1 d . . .
C23 C 0.9182(5) 0.8159(4) 0.3273(3) 0.0147(17) Uani 1 1 d . . .
C24 C 0.9519(5) 0.9503(5) 0.3401(3) 0.024(2) Uani 1 1 d . . .
C25 C 0.7926(4) 0.7165(4) 0.3187(3) 0.0175(17) Uani 1 1 d . . .
C26 C 0.7279(5) 0.6803(4) 0.2682(3) 0.0220(19) Uani 1 1 d . . .
C27 C 0.6495(5) 0.6508(5) 0.2733(3) 0.0230(19) Uani 1 1 d . . .
H27 H 0.6064 0.6241 0.2393 0.028 Uiso 1 1 calc R . .
C28 C 0.6332(5) 0.6593(5) 0.3258(4) 0.024(2) Uani 1 1 d . . .
H28 H 0.5807 0.6376 0.3280 0.029 Uiso 1 1 calc R . .
C29 C 0.6993(5) 0.7025(4) 0.3769(4) 0.0238(19) Uani 1 1 d . . .
H29 H 0.6893 0.7112 0.4134 0.029 Uiso 1 1 calc R . .
C30 C 0.7776(5) 0.7320(4) 0.3741(3) 0.0190(18) Uani 1 1 d . . .
C31 C 0.7363(5) 0.6732(5) 0.2079(3) 0.027(2) Uani 1 1 d . . .
H31 H 0.7937 0.7008 0.2130 0.032 Uiso 1 1 calc R . .
C32 C 0.6829(6) 0.7179(6) 0.1809(4) 0.043(3) Uani 1 1 d . . .
H32A H 0.6902 0.7132 0.1429 0.064 Uiso 1 1 calc R . .
H32B H 0.6991 0.7737 0.2056 0.064 Uiso 1 1 calc R . .
H32C H 0.6260 0.6947 0.1771 0.064 Uiso 1 1 calc R . .
C33 C 0.7210(6) 0.5887(5) 0.1671(4) 0.042(3) Uani 1 1 d . . .
H33A H 0.7654 0.5675 0.1792 0.063 Uiso 1 1 calc R . .
H33B H 0.7176 0.5881 0.1281 0.063 Uiso 1 1 calc R . .
H33C H 0.6702 0.5561 0.1676 0.063 Uiso 1 1 calc R . .
C34 C 0.8438(5) 0.7812(5) 0.4313(4) 0.034(2) Uani 1 1 d . . .
H34 H 0.8956 0.7967 0.4215 0.041 Uiso 1 1 calc R . .
C35 C 0.8231(6) 0.8583(5) 0.4625(4) 0.049(3) Uani 1 1 d . . .
H35A H 0.7716 0.8450 0.4714 0.073 Uiso 1 1 calc R . .
H35B H 0.8190 0.8892 0.4375 0.073 Uiso 1 1 calc R . .
H35C H 0.8658 0.8894 0.4980 0.073 Uiso 1 1 calc R . .
C36 C 0.8576(5) 0.7333(5) 0.4714(4) 0.039(2) Uani 1 1 d . . .
H36A H 0.8073 0.7159 0.4809 0.058 Uiso 1 1 calc R . .
H36B H 0.8998 0.7667 0.5067 0.058 Uiso 1 1 calc R . .
H36C H 0.8743 0.6871 0.4518 0.058 Uiso 1 1 calc R . .
C37 C 1.0383(4) 0.5095(4) 0.2276(3) 0.0158(17) Uani 1 1 d . . .
C38 C 1.0179(5) 0.4307(4) 0.1866(3) 0.0189(18) Uani 1 1 d . . .
C39 C 1.0392(5) 0.3715(5) 0.2059(3) 0.0225(19) Uani 1 1 d . . .
H39 H 1.0242 0.3188 0.1795 0.027 Uiso 1 1 calc R . .
C40 C 1.0825(4) 0.3886(4) 0.2640(3) 0.0200(18) Uani 1 1 d . . .
H40 H 1.0944 0.3474 0.2760 0.024 Uiso 1 1 calc R . .
C41 C 1.1070(4) 0.4659(5) 0.3026(3) 0.0222(19) Uani 1 1 d . . .
H41 H 1.1377 0.4778 0.3406 0.027 Uiso 1 1 calc R . .
C42 C 1.0861(4) 0.5288(4) 0.2853(3) 0.0179(17) Uani 1 1 d . . .
C43 C 0.9732(5) 0.4076(4) 0.1235(3) 0.0198(18) Uani 1 1 d . . .
H43 H 0.9593 0.4552 0.1184 0.024 Uiso 1 1 calc R . .
C44 C 0.8929(5) 0.3402(5) 0.1034(3) 0.028(2) Uani 1 1 d . . .
H44A H 0.9049 0.2922 0.1069 0.042 Uiso 1 1 calc R . .
H44B H 0.8661 0.3298 0.0633 0.042 Uiso 1 1 calc R . .
H44C H 0.8573 0.3564 0.1273 0.042 Uiso 1 1 calc R . .
C45 C 1.0272(5) 0.3818(5) 0.0835(3) 0.026(2) Uani 1 1 d . . .
H45A H 1.0778 0.4236 0.0954 0.038 Uiso 1 1 calc R . .
H45B H 0.9987 0.3723 0.0439 0.038 Uiso 1 1 calc R . .
H45C H 1.0392 0.3333 0.0858 0.038 Uiso 1 1 calc R . .
C46 C 1.1187(5) 0.6143(5) 0.3297(3) 0.0209(19) Uani 1 1 d . . .
H46 H 1.1076 0.6507 0.3091 0.025 Uiso 1 1 calc R . .
C47 C 1.0740(6) 0.6270(5) 0.3780(4) 0.042(3) Uani 1 1 d . . .
H47A H 1.0163 0.6175 0.3609 0.063 Uiso 1 1 calc R . .
H47B H 1.0962 0.6813 0.4055 0.063 Uiso 1 1 calc R . .
H47C H 1.0816 0.5902 0.3977 0.063 Uiso 1 1 calc R . .
C48 C 1.2113(5) 0.6374(5) 0.3567(4) 0.036(2) Uani 1 1 d . . .
H48A H 1.2238 0.6040 0.3785 0.054 Uiso 1 1 calc R . .
H48B H 1.2296 0.6929 0.3825 0.054 Uiso 1 1 calc R . .
H48C H 1.2389 0.6301 0.3263 0.054 Uiso 1 1 calc R . .
C49 C 1.0419(4) 0.6077(4) 0.1780(3) 0.0134(16) Uani 1 1 d . . .
C50 C 1.1213(4) 0.6100(4) 0.1640(3) 0.0155(17) Uani 1 1 d . . .
C51 C 1.1831(5) 0.5745(5) 0.1739(3) 0.0239(19) Uani 1 1 d . . .
H51 H 1.1806 0.5408 0.1953 0.029 Uiso 1 1 calc R . .
C52 C 1.2519(5) 0.5904(5) 0.1505(3) 0.0237(19) Uani 1 1 d . . .
H52 H 1.2936 0.5658 0.1568 0.028 Uiso 1 1 calc R . .
C53 C 1.2585(5) 0.6398(5) 0.1198(3) 0.025(2) Uani 1 1 d . . .
H53 H 1.3049 0.6500 0.1064 0.030 Uiso 1 1 calc R . .
C54 C 1.1937(5) 0.6764(5) 0.1079(3) 0.0206(19) Uani 1 1 d . . .
C55 C 1.1906(5) 0.7281(5) 0.0758(3) 0.026(2) Uani 1 1 d . . .
H55 H 1.2342 0.7426 0.0607 0.031 Uiso 1 1 calc R . .
C56 C 1.1217(5) 0.7575(5) 0.0667(3) 0.023(2) Uani 1 1 d . . .
H56 H 1.1200 0.7912 0.0453 0.028 Uiso 1 1 calc R . .
C57 C 1.0547(5) 0.7373(4) 0.0892(3) 0.0201(18) Uani 1 1 d . . .
H57 H 1.0086 0.7559 0.0815 0.024 Uiso 1 1 calc R . .
C58 C 1.0582(4) 0.6895(4) 0.1229(3) 0.0164(17) Uani 1 1 d . . .
C59 C 1.0043(5) 0.6561(4) 0.1538(3) 0.0169(18) Uani 1 1 d . . .
C60 C 1.1277(4) 0.6592(4) 0.1308(3) 0.0149(17) Uani 1 1 d . . .
C61 C 0.8764(4) 0.6804(4) 0.1139(3) 0.0121(16) Uani 1 1 d . . .
C62 C 0.8580(4) 0.7546(4) 0.1178(3) 0.0177(17) Uani 1 1 d . . .
C63 C 0.8110(5) 0.7589(5) 0.0663(3) 0.0236(19) Uani 1 1 d . . .
H63 H 0.7994 0.8071 0.0674 0.028 Uiso 1 1 calc R . .
C64 C 0.7825(5) 0.6944(5) 0.0151(3) 0.028(2) Uani 1 1 d . . .
H64 H 0.7531 0.6994 -0.0184 0.034 Uiso 1 1 calc R . .
C65 C 0.7971(5) 0.6216(5) 0.0129(3) 0.025(2) Uani 1 1 d . . .
H65 H 0.7763 0.5776 -0.0221 0.030 Uiso 1 1 calc R . .
C66 C 0.8423(4) 0.6127(4) 0.0619(3) 0.0163(17) Uani 1 1 d . . .
C67 C 0.8889(5) 0.8277(4) 0.1742(3) 0.0197(18) Uani 1 1 d . . .
H67 H 0.8883 0.8083 0.2067 0.024 Uiso 1 1 calc R . .
C68 C 0.8366(5) 0.8867(5) 0.1787(3) 0.029(2) Uani 1 1 d . . .
H68A H 0.8441 0.9140 0.1520 0.043 Uiso 1 1 calc R . .
H68B H 0.8531 0.9254 0.2179 0.043 Uiso 1 1 calc R . .
H68C H 0.7796 0.8579 0.1691 0.043 Uiso 1 1 calc R . .
C69 C 0.9779(5) 0.8738(5) 0.1828(4) 0.036(2) Uani 1 1 d . . .
H69A H 1.0131 0.8391 0.1845 0.053 Uiso 1 1 calc R . .
H69B H 0.9956 0.9197 0.2186 0.053 Uiso 1 1 calc R . .
H69C H 0.9808 0.8915 0.1506 0.053 Uiso 1 1 calc R . .
C70 C 0.8526(4) 0.5308(4) 0.0574(3) 0.0183(18) Uani 1 1 d . . .
H70 H 0.8790 0.5342 0.0969 0.022 Uiso 1 1 calc R . .
C71 C 0.9097(5) 0.5061(4) 0.0189(3) 0.0229(19) Uani 1 1 d . . .
H71A H 0.8853 0.5018 -0.0203 0.034 Uiso 1 1 calc R . .
H71B H 0.9174 0.4551 0.0186 0.034 Uiso 1 1 calc R . .
H71C H 0.9620 0.5461 0.0343 0.034 Uiso 1 1 calc R . .
C72 C 0.7698(4) 0.4649(4) 0.0350(3) 0.0237(19) Uani 1 1 d . . .
H72A H 0.7330 0.4826 0.0574 0.036 Uiso 1 1 calc R . .
H72B H 0.7791 0.4163 0.0391 0.036 Uiso 1 1 calc R . .
H72C H 0.7459 0.4548 -0.0055 0.036 Uiso 1 1 calc R . .
C73 C 0.8427(6) 0.5565(5) 0.3206(4) 0.035(2) Uani 1 1 d . . .
H73A H 0.7843 0.5529 0.3128 0.042 Uiso 1 1 calc R . .
H73B H 0.8721 0.6034 0.3554 0.042 Uiso 1 1 calc R . .
C74 C 0.8582(6) 0.4811(5) 0.3286(4) 0.041(3) Uani 1 1 d . . .
H74A H 0.8131 0.4531 0.3393 0.049 Uiso 1 1 calc R . .
H74B H 0.9090 0.4938 0.3587 0.049 Uiso 1 1 calc R . .
C75 C 0.8646(6) 0.4302(5) 0.2690(4) 0.050(3) Uani 1 1 d . . .
H75A H 0.9197 0.4237 0.2716 0.060 Uiso 1 1 calc R . .
H75B H 0.8255 0.3774 0.2542 0.060 Uiso 1 1 calc R . .
C76 C 0.8446(5) 0.4775(5) 0.2297(4) 0.030(2) Uani 1 1 d . . .
H76A H 0.8747 0.4701 0.2003 0.036 Uiso 1 1 calc R . .
H76B H 0.7860 0.4615 0.2105 0.036 Uiso 1 1 calc R . .
C77 C 0.7330(4) 0.8543(4) 0.9071(3) 0.0141(16) Uani 1 1 d . . .
C78 C 0.7760(5) 0.7966(4) 0.8897(3) 0.0206(18) Uani 1 1 d . . .
C79 C 0.8565(5) 0.8098(5) 0.9235(4) 0.034(2) Uani 1 1 d . . .
H79 H 0.8853 0.7718 0.9125 0.040 Uiso 1 1 calc R . .
C80 C 0.8932(5) 0.8780(5) 0.9726(4) 0.034(2) Uani 1 1 d . . .
H80 H 0.9473 0.8873 0.9934 0.040 Uiso 1 1 calc R . .
C81 C 0.8499(5) 0.9319(5) 0.9906(3) 0.029(2) Uani 1 1 d . . .
H81 H 0.8743 0.9761 1.0252 0.035 Uiso 1 1 calc R . .
C82 C 0.7708(5) 0.9230(5) 0.9591(3) 0.0222(19) Uani 1 1 d . . .
C83 C 0.7366(5) 0.7193(4) 0.8351(3) 0.0205(18) Uani 1 1 d . . .
H83 H 0.6766 0.7088 0.8270 0.025 Uiso 1 1 calc R . .
C84 C 0.7615(5) 0.7328(5) 0.7824(3) 0.027(2) Uani 1 1 d . . .
H84A H 0.8161 0.7273 0.7837 0.041 Uiso 1 1 calc R . .
H84B H 0.7603 0.7860 0.7837 0.041 Uiso 1 1 calc R . .
H84C H 0.7236 0.6937 0.7469 0.041 Uiso 1 1 calc R . .
C85 C 0.7591(5) 0.6439(5) 0.8411(3) 0.027(2) Uani 1 1 d . . .
H85A H 0.8171 0.6509 0.8456 0.041 Uiso 1 1 calc R . .
H85B H 0.7287 0.5978 0.8067 0.041 Uiso 1 1 calc R . .
H85C H 0.7456 0.6359 0.8748 0.041 Uiso 1 1 calc R . .
C86 C 0.7273(5) 0.9875(5) 0.9815(3) 0.024(2) Uani 1 1 d . . .
H86 H 0.6737 0.9740 0.9534 0.028 Uiso 1 1 calc R . .
C87 C 0.7136(5) 0.9921(5) 1.0410(3) 0.032(2) Uani 1 1 d . . .
H87A H 0.6794 0.9413 1.0374 0.048 Uiso 1 1 calc R . .
H87B H 0.6872 1.0336 1.0541 0.048 Uiso 1 1 calc R . .
H87C H 0.7658 1.0042 1.0687 0.048 Uiso 1 1 calc R . .
C88 C 0.7786(5) 1.0709(5) 0.9876(4) 0.032(2) Uani 1 1 d . . .
H88A H 0.7474 1.1093 0.9966 0.048 Uiso 1 1 calc R . .
H88B H 0.7918 1.0677 0.9514 0.048 Uiso 1 1 calc R . .
H88C H 0.8286 1.0876 1.0184 0.048 Uiso 1 1 calc R . .
C89 C 0.5842(4) 0.8322(4) 0.8874(3) 0.0135(16) Uani 1 1 d . . .
C90 C 0.5691(4) 0.8015(4) 0.9333(3) 0.0133(16) Uani 1 1 d . . .
C91 C 0.6171(5) 0.7839(4) 0.9761(3) 0.025(2) Uani 1 1 d . . .
H91 H 0.6731 0.7902 0.9799 0.030 Uiso 1 1 calc R . .
C92 C 0.5786(5) 0.7558(4) 1.0143(3) 0.025(2) Uani 1 1 d . . .
H92 H 0.6107 0.7444 1.0436 0.030 Uiso 1 1 calc R . .
C93 C 0.4951(5) 0.7447(4) 1.0096(3) 0.025(2) Uani 1 1 d . . .
H93 H 0.4720 0.7255 1.0351 0.031 Uiso 1 1 calc R . .
C94 C 0.4460(5) 0.7624(4) 0.9668(3) 0.0163(17) Uani 1 1 d . . .
C95 C 0.3596(5) 0.7545(5) 0.9551(3) 0.0236(19) Uani 1 1 d . . .
H95 H 0.3298 0.7333 0.9768 0.028 Uiso 1 1 calc R . .
C96 C 0.3194(5) 0.7774(5) 0.9126(4) 0.028(2) Uani 1 1 d . . .
H96 H 0.2634 0.7731 0.9069 0.034 Uiso 1 1 calc R . .
C97 C 0.3623(5) 0.8079(4) 0.8766(3) 0.0224(19) Uani 1 1 d . . .
H97 H 0.3349 0.8245 0.8485 0.027 Uiso 1 1 calc R . .
C98 C 0.4448(4) 0.8121(4) 0.8843(3) 0.0175(18) Uani 1 1 d . . .
C99 C 0.5081(4) 0.8374(4) 0.8565(3) 0.0124(16) Uani 1 1 d . . .
C100 C 0.4838(4) 0.7902(4) 0.9299(3) 0.0148(17) Uani 1 1 d . . .
C101 C 0.4397(4) 0.9053(4) 0.7993(3) 0.0178(18) Uani 1 1 d . . .
C102 C 0.3681(5) 0.8747(4) 0.7518(3) 0.0173(17) Uani 1 1 d . . .
C103 C 0.3152(5) 0.9224(5) 0.7508(4) 0.026(2) Uani 1 1 d . . .
H103 H 0.2669 0.9026 0.7205 0.032 Uiso 1 1 calc R . .
C104 C 0.3302(5) 0.9989(5) 0.7927(4) 0.033(2) Uani 1 1 d . . .
H104 H 0.2921 1.0286 0.7911 0.039 Uiso 1 1 calc R . .
C105 C 0.4018(5) 1.0286(5) 0.8357(4) 0.029(2) Uani 1 1 d . . .
H105 H 0.4131 1.0802 0.8630 0.035 Uiso 1 1 calc R . .
C106 C 0.4594(4) 0.9851(4) 0.8406(3) 0.0185(18) Uani 1 1 d . . .
C107 C 0.3473(4) 0.7920(4) 0.7048(3) 0.0172(17) Uani 1 1 d . . .
H107 H 0.3993 0.7832 0.6974 0.021 Uiso 1 1 calc R . .
C108 C 0.2919(5) 0.7828(5) 0.6478(3) 0.029(2) Uani 1 1 d . . .
H10A H 0.2382 0.7854 0.6524 0.044 Uiso 1 1 calc R . .
H10B H 0.2875 0.7318 0.6189 0.044 Uiso 1 1 calc R . .
H10C H 0.3143 0.8254 0.6353 0.044 Uiso 1 1 calc R . .
C109 C 0.3097(5) 0.7250(5) 0.7249(4) 0.033(2) Uani 1 1 d . . .
H10D H 0.2580 0.7312 0.7321 0.050 Uiso 1 1 calc R . .
H10E H 0.3466 0.7282 0.7602 0.050 Uiso 1 1 calc R . .
H10F H 0.3007 0.6736 0.6950 0.050 Uiso 1 1 calc R . .
C110 C 0.5405(5) 1.0228(4) 0.8879(3) 0.0218(19) Uani 1 1 d . . .
H110 H 0.5751 0.9859 0.8803 0.026 Uiso 1 1 calc R . .
C111 C 0.5867(5) 1.1035(5) 0.8865(3) 0.027(2) Uani 1 1 d . . .
H11D H 0.5929 1.0958 0.8479 0.040 Uiso 1 1 calc R . .
H11E H 0.6400 1.1229 0.9141 0.040 Uiso 1 1 calc R . .
H11F H 0.5558 1.1420 0.8964 0.040 Uiso 1 1 calc R . .
C112 C 0.5269(5) 1.0326(4) 0.9481(3) 0.0239(19) Uani 1 1 d . . .
H11G H 0.4956 1.0708 0.9577 0.036 Uiso 1 1 calc R . .
H11H H 0.5793 1.0515 0.9769 0.036 Uiso 1 1 calc R . .
H11I H 0.4973 0.9816 0.9476 0.036 Uiso 1 1 calc R . .
C113 C 0.5574(4) 0.5737(4) 0.7246(3) 0.0170(17) Uani 1 1 d . . .
C114 C 0.5838(4) 0.5204(4) 0.6832(3) 0.0166(17) Uani 1 1 d . . .
C115 C 0.5956(5) 0.4494(5) 0.6910(3) 0.0238(19) Uani 1 1 d . . .
H115 H 0.6120 0.4133 0.6629 0.029 Uiso 1 1 calc R . .
C116 C 0.5833(5) 0.4321(5) 0.7391(4) 0.029(2) Uani 1 1 d . . .
H116 H 0.5927 0.3855 0.7438 0.035 Uiso 1 1 calc R . .
C117 C 0.5574(5) 0.4837(4) 0.7797(3) 0.0237(19) Uani 1 1 d . . .
H117 H 0.5496 0.4720 0.8123 0.028 Uiso 1 1 calc R . .
C118 C 0.5422(4) 0.5549(4) 0.7733(3) 0.0167(17) Uani 1 1 d . . .
C119 C 0.6020(5) 0.5353(5) 0.6294(3) 0.0200(18) Uani 1 1 d . . .
H119 H 0.5947 0.5881 0.6311 0.024 Uiso 1 1 calc R . .
C120 C 0.5432(5) 0.4713(5) 0.5721(3) 0.030(2) Uani 1 1 d . . .
H12D H 0.5462 0.4187 0.5711 0.045 Uiso 1 1 calc R . .
H12E H 0.5590 0.4804 0.5393 0.045 Uiso 1 1 calc R . .
H12F H 0.4879 0.4749 0.5700 0.045 Uiso 1 1 calc R . .
C121 C 0.6931(5) 0.5369(5) 0.6298(4) 0.030(2) Uani 1 1 d . . .
H12G H 0.7295 0.5812 0.6633 0.046 Uiso 1 1 calc R . .
H12H H 0.7031 0.5432 0.5948 0.046 Uiso 1 1 calc R . .
H12I H 0.7027 0.4873 0.6316 0.046 Uiso 1 1 calc R . .
C122 C 0.5087(5) 0.6066(5) 0.8186(3) 0.0226(19) Uani 1 1 d . . .
H122 H 0.5385 0.6628 0.8279 0.027 Uiso 1 1 calc R . .
C123 C 0.4146(5) 0.5972(5) 0.7918(4) 0.033(2) Uani 1 1 d . . .
H12J H 0.4078 0.6064 0.7555 0.049 Uiso 1 1 calc R . .
H12K H 0.3961 0.6358 0.8187 0.049 Uiso 1 1 calc R . .
H12L H 0.3828 0.5438 0.7848 0.049 Uiso 1 1 calc R . .
C124 C 0.5197(5) 0.5921(5) 0.8753(3) 0.030(2) Uani 1 1 d . . .
H12M H 0.4840 0.5407 0.8690 0.046 Uiso 1 1 calc R . .
H12N H 0.5064 0.6336 0.9036 0.046 Uiso 1 1 calc R . .
H12O H 0.5759 0.5926 0.8895 0.046 Uiso 1 1 calc R . .
C125 C 0.4971(4) 0.6500(4) 0.6704(3) 0.0142(17) Uani 1 1 d . . .
C126 C 0.4174(5) 0.5904(4) 0.6354(3) 0.0165(17) Uani 1 1 d . . .
C127 C 0.3717(4) 0.5201(4) 0.6363(3) 0.0197(18) Uani 1 1 d . . .
H127 H 0.3904 0.5004 0.6651 0.024 Uiso 1 1 calc R . .
C128 C 0.2967(5) 0.4780(5) 0.5934(3) 0.0216(18) Uani 1 1 d . . .
H128 H 0.2665 0.4299 0.5940 0.026 Uiso 1 1 calc R . .
C129 C 0.2659(5) 0.5057(5) 0.5498(3) 0.026(2) Uani 1 1 d . . .
H129 H 0.2155 0.4770 0.5224 0.031 Uiso 1 1 calc R . .
C130 C 0.3121(5) 0.5779(5) 0.5476(3) 0.0237(19) Uani 1 1 d . . .
C131 C 0.2918(5) 0.6148(5) 0.5058(3) 0.0238(19) Uani 1 1 d . . .
H131 H 0.2423 0.5918 0.4766 0.029 Uiso 1 1 calc R . .
C132 C 0.3443(5) 0.6828(5) 0.5086(3) 0.025(2) Uani 1 1 d . . .
H132 H 0.3302 0.7050 0.4804 0.030 Uiso 1 1 calc R . .
C133 C 0.4208(5) 0.7220(5) 0.5532(3) 0.0243(19) Uani 1 1 d . . .
H133 H 0.4557 0.7689 0.5543 0.029 Uiso 1 1 calc R . .
C134 C 0.4412(4) 0.6883(4) 0.5945(3) 0.0137(16) Uani 1 1 d . . .
C135 C 0.5120(4) 0.7083(4) 0.6464(3) 0.0144(17) Uani 1 1 d . . .
C136 C 0.3863(4) 0.6178(4) 0.5909(3) 0.0162(17) Uani 1 1 d . . .
C137 C 0.6049(4) 0.8212(4) 0.6356(3) 0.0175(18) Uani 1 1 d . . .
C138 C 0.6575(4) 0.7968(5) 0.6028(3) 0.0193(18) Uani 1 1 d . . .
C139 C 0.6906(5) 0.8434(5) 0.5737(3) 0.026(2) Uani 1 1 d . . .
H139 H 0.7256 0.8261 0.5515 0.032 Uiso 1 1 calc R . .
C140 C 0.6723(5) 0.9147(5) 0.5773(3) 0.030(2) Uani 1 1 d . . .
H140 H 0.6964 0.9466 0.5590 0.036 Uiso 1 1 calc R . .
C141 C 0.6180(5) 0.9385(5) 0.6083(3) 0.025(2) Uani 1 1 d . . .
H141 H 0.6053 0.9865 0.6100 0.030 Uiso 1 1 calc R . .
C142 C 0.5810(5) 0.8928(5) 0.6374(3) 0.0237(19) Uani 1 1 d . . .
C143 C 0.6806(5) 0.7180(5) 0.5975(3) 0.0236(19) Uani 1 1 d . . .
H143 H 0.6615 0.6984 0.6264 0.028 Uiso 1 1 calc R . .
C144 C 0.6338(5) 0.6551(5) 0.5360(4) 0.036(2) Uani 1 1 d . . .
H14A H 0.5756 0.6461 0.5310 0.053 Uiso 1 1 calc R . .
H14B H 0.6480 0.6054 0.5319 0.053 Uiso 1 1 calc R . .
H14C H 0.6489 0.6746 0.5068 0.053 Uiso 1 1 calc R . .
C145 C 0.7737(5) 0.7259(5) 0.6085(4) 0.031(2) Uani 1 1 d . . .
H14D H 0.7943 0.7474 0.5819 0.046 Uiso 1 1 calc R . .
H14E H 0.7828 0.6738 0.6025 0.046 Uiso 1 1 calc R . .
H14F H 0.8018 0.7613 0.6480 0.046 Uiso 1 1 calc R . .
C146 C 0.5184(5) 0.9200(5) 0.6676(3) 0.0218(19) Uani 1 1 d . . .
H146 H 0.4913 0.8759 0.6782 0.026 Uiso 1 1 calc R . .
C147 C 0.4523(5) 0.9388(5) 0.6278(4) 0.038(2) Uani 1 1 d . . .
H14G H 0.4773 0.9827 0.6175 0.058 Uiso 1 1 calc R . .
H14H H 0.4122 0.9535 0.6480 0.058 Uiso 1 1 calc R . .
H14I H 0.4258 0.8921 0.5930 0.058 Uiso 1 1 calc R . .
C148 C 0.5587(5) 0.9941(5) 0.7242(4) 0.031(2) Uani 1 1 d . . .
H14J H 0.5958 0.9805 0.7513 0.047 Uiso 1 1 calc R . .
H14K H 0.5168 1.0108 0.7415 0.047 Uiso 1 1 calc R . .
H14L H 0.5887 1.0371 0.7153 0.047 Uiso 1 1 calc R . .
C149 C 0.7628(5) 0.9100(5) 0.7424(3) 0.025(2) Uani 1 1 d . . .
H14A H 0.7490 0.9408 0.7183 0.030 Uiso 1 1 calc R . .
H14B H 0.7600 0.8563 0.7172 0.030 Uiso 1 1 calc R . .
C150 C 0.8469(5) 0.9502(6) 0.7837(4) 0.037(2) Uani 1 1 d . . .
H15A H 0.8786 0.9878 0.7702 0.044 Uiso 1 1 calc R . .
H15B H 0.8763 0.9107 0.7870 0.044 Uiso 1 1 calc R . .
C151 C 0.8331(5) 0.9942(5) 0.8420(4) 0.034(2) Uani 1 1 d . . .
H15C H 0.8626 1.0509 0.8567 0.041 Uiso 1 1 calc R . .
H15D H 0.8512 0.9711 0.8707 0.041 Uiso 1 1 calc R . .
C152 C 0.7408(5) 0.9829(5) 0.8286(3) 0.026(2) Uani 1 1 d . . .
H15E H 0.7209 0.9801 0.8619 0.032 Uiso 1 1 calc R . .
H15F H 0.7263 1.0267 0.8183 0.032 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'
Th Th -7.2400 8.8979 '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'
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
N4 Th1 N2 115.3(2) . . ?
N4 Th1 N1 124.0(2) . . ?
N2 Th1 N1 79.3(2) . . ?
N4 Th1 N3 79.1(2) . . ?
N2 Th1 N3 149.9(2) . . ?
N1 Th1 N3 115.8(2) . . ?
N4 Th1 O1 111.74(19) . . ?
N2 Th1 O1 74.97(18) . . ?
N1 Th1 O1 124.20(19) . . ?
N3 Th1 O1 75.14(18) . . ?
N4 Th1 C59 31.1(2) . . ?
N2 Th1 C59 145.5(2) . . ?
N1 Th1 C59 111.7(2) . . ?
N3 Th1 C59 56.1(2) . . ?
O1 Th1 C59 117.58(19) . . ?
N4 Th1 C13 112.0(2) . . ?
N2 Th1 C13 56.4(2) . . ?
N1 Th1 C13 30.56(19) . . ?
N3 Th1 C13 145.6(2) . . ?
O1 Th1 C13 124.56(18) . . ?
C59 Th1 C13 117.6(2) . . ?
N4 Th1 C23 108.5(2) . . ?
N2 Th1 C23 29.57(19) . . ?
N1 Th1 C23 57.6(2) . . ?
N3 Th1 C23 171.7(2) . . ?
O1 Th1 C23 104.07(19) . . ?
C59 Th1 C23 129.6(2) . . ?
C13 Th1 C23 29.1(2) . . ?
N4 Th1 C49 57.6(2) . . ?
N2 Th1 C49 171.2(2) . . ?
N1 Th1 C49 108.9(2) . . ?
N3 Th1 C49 29.49(19) . . ?
O1 Th1 C49 102.21(18) . . ?
C59 Th1 C49 28.8(2) . . ?
C13 Th1 C49 129.7(2) . . ?
C23 Th1 C49 153.5(2) . . ?
N6 Th2 N8 113.4(2) . . ?
N6 Th2 N7 124.0(2) . . ?
N8 Th2 N7 78.6(2) . . ?
N6 Th2 N5 79.2(2) . . ?
N8 Th2 N5 151.2(2) . . ?
N7 Th2 N5 117.0(2) . . ?
N6 Th2 O2 101.74(19) . . ?
N8 Th2 O2 76.93(18) . . ?
N7 Th2 O2 133.73(18) . . ?
N5 Th2 O2 75.12(18) . . ?
N6 Th2 C99 30.4(2) . . ?
N8 Th2 C99 143.1(2) . . ?
N7 Th2 C99 113.0(2) . . ?
N5 Th2 C99 56.3(2) . . ?
O2 Th2 C99 110.17(18) . . ?
N6 Th2 C125 111.0(2) . . ?
N8 Th2 C125 56.1(2) . . ?
N7 Th2 C125 30.1(2) . . ?
N5 Th2 C125 146.0(2) . . ?
O2 Th2 C125 130.17(18) . . ?
C99 Th2 C125 117.2(2) . . ?
N6 Th2 C135 108.0(2) . . ?
N8 Th2 C135 29.6(2) . . ?
N7 Th2 C135 56.0(2) . . ?
N5 Th2 C135 171.8(2) . . ?
O2 Th2 C135 106.46(18) . . ?
C99 Th2 C135 128.7(2) . . ?
C125 Th2 C135 28.3(2) . . ?
N6 Th2 C89 57.3(2) . . ?
N8 Th2 C89 169.1(2) . . ?
N7 Th2 C89 111.0(2) . . ?
N5 Th2 C89 29.00(19) . . ?
O2 Th2 C89 98.67(17) . . ?
C99 Th2 C89 29.18(19) . . ?
C125 Th2 C89 130.4(2) . . ?
C135 Th2 C89 153.4(2) . . ?
C1 N1 C13 116.4(6) . . ?
C1 N1 Th1 150.7(5) . . ?
C13 N1 Th1 92.7(4) . . ?
C23 N2 C25 119.8(6) . . ?
C23 N2 Th1 94.6(4) . . ?
C25 N2 Th1 140.8(5) . . ?
C49 N3 C37 121.6(6) . . ?
C49 N3 Th1 93.8(4) . . ?
C37 N3 Th1 139.3(5) . . ?
C61 N4 C59 114.9(5) . . ?
C61 N4 Th1 151.7(5) . . ?
C59 N4 Th1 93.3(4) . . ?
C89 N5 C77 120.0(6) . . ?
C89 N5 Th2 95.1(4) . . ?
C77 N5 Th2 140.5(4) . . ?
C99 N6 C101 116.3(6) . . ?
C99 N6 Th2 94.9(4) . . ?
C101 N6 Th2 148.8(5) . . ?
C125 N7 C113 119.1(6) . . ?
C125 N7 Th2 93.4(4) . . ?
C113 N7 Th2 147.4(5) . . ?
C135 N8 C137 120.2(6) . . ?
C135 N8 Th2 95.1(4) . . ?
C137 N8 Th2 143.0(5) . . ?
C73 O1 C76 103.3(6) . . ?
C73 O1 Th1 130.3(5) . . ?
C76 O1 Th1 126.2(4) . . ?
C149 O2 C152 103.6(5) . . ?
C149 O2 Th2 129.7(4) . . ?
C152 O2 Th2 126.4(4) . . ?
C2 C1 C6 118.9(7) . . ?
C2 C1 N1 121.1(7) . . ?
C6 C1 N1 119.8(7) . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 C7 117.9(7) . . ?
C1 C2 C7 122.1(7) . . ?
C4 C3 C2 121.0(8) . . ?
C3 C4 C5 119.5(7) . . ?
C4 C5 C6 121.1(7) . . ?
C5 C6 C1 119.4(7) . . ?
C5 C6 C10 117.6(7) . . ?
C1 C6 C10 122.9(7) . . ?
C9 C7 C2 114.2(6) . . ?
C9 C7 C8 109.6(7) . . ?
C2 C7 C8 113.4(7) . . ?
C6 C10 C12 111.9(7) . . ?
C6 C10 C11 111.9(7) . . ?
C12 C10 C11 109.0(6) . . ?
C23 C13 N1 125.1(6) . . ?
C23 C13 C14 108.0(6) . . ?
N1 C13 C14 126.6(6) . . ?
C23 C13 Th1 75.9(4) . . ?
N1 C13 Th1 56.7(3) . . ?
C14 C13 Th1 146.0(5) . . ?
C15 C14 C24 118.2(7) . . ?
C15 C14 C13 136.3(7) . . ?
C24 C14 C13 105.5(6) . . ?
C14 C15 C16 119.1(7) . . ?
C17 C16 C15 123.1(7) . . ?
C16 C17 C18 119.0(7) . . ?
C19 C18 C24 115.5(7) . . ?
C19 C18 C17 128.2(7) . . ?
C24 C18 C17 116.3(7) . . ?
C20 C19 C18 121.3(7) . . ?
C19 C20 C21 122.3(8) . . ?
C22 C21 C20 118.7(7) . . ?
C21 C22 C24 118.2(7) . . ?
C21 C22 C23 135.9(7) . . ?
C24 C22 C23 105.9(7) . . ?
N2 C23 C13 122.8(7) . . ?
N2 C23 C22 128.1(7) . . ?
C13 C23 C22 108.9(6) . . ?
N2 C23 Th1 55.9(3) . . ?
C13 C23 Th1 75.0(4) . . ?
C22 C23 Th1 147.4(5) . . ?
C18 C24 C22 123.9(8) . . ?
C18 C24 C14 124.3(8) . . ?
C22 C24 C14 111.7(7) . . ?
C26 C25 C30 120.5(7) . . ?
C26 C25 N2 119.2(7) . . ?
C30 C25 N2 120.3(7) . . ?
C25 C26 C27 118.3(7) . . ?
C25 C26 C31 124.1(7) . . ?
C27 C26 C31 117.6(7) . . ?
C28 C27 C26 122.9(8) . . ?
C27 C28 C29 117.3(7) . . ?
C30 C29 C28 121.8(7) . . ?
C29 C30 C25 118.7(7) . . ?
C29 C30 C34 118.1(7) . . ?
C25 C30 C34 123.3(7) . . ?
C33 C31 C26 114.3(7) . . ?
C33 C31 C32 111.2(7) . . ?
C26 C31 C32 111.3(7) . . ?
C30 C34 C35 110.2(8) . . ?
C30 C34 C36 112.6(7) . . ?
C35 C34 C36 111.1(7) . . ?
C38 C37 C42 120.3(7) . . ?
C38 C37 N3 122.7(7) . . ?
C42 C37 N3 117.0(6) . . ?
C39 C38 C37 118.2(7) . . ?
C39 C38 C43 118.8(7) . . ?
C37 C38 C43 123.0(7) . . ?
C38 C39 C40 122.3(7) . . ?
C41 C40 C39 119.3(7) . . ?
C40 C41 C42 120.8(7) . . ?
C37 C42 C41 118.8(7) . . ?
C37 C42 C46 123.0(7) . . ?
C41 C42 C46 118.1(7) . . ?
C38 C43 C45 111.6(6) . . ?
C38 C43 C44 113.5(6) . . ?
C45 C43 C44 108.5(6) . . ?
C42 C46 C48 112.4(6) . . ?
C42 C46 C47 111.3(6) . . ?
C48 C46 C47 109.9(7) . . ?
N3 C49 C59 123.1(6) . . ?
N3 C49 C50 128.3(6) . . ?
C59 C49 C50 108.3(6) . . ?
N3 C49 Th1 56.7(3) . . ?
C59 C49 Th1 74.2(4) . . ?
C50 C49 Th1 145.1(5) . . ?
C51 C50 C60 118.3(7) . . ?
C51 C50 C49 135.5(7) . . ?
C60 C50 C49 106.1(6) . . ?
C50 C51 C52 118.6(7) . . ?
C53 C52 C51 122.7(8) . . ?
C52 C53 C54 119.7(7) . . ?
C60 C54 C55 117.2(7) . . ?
C60 C54 C53 116.2(7) . . ?
C55 C54 C53 126.6(7) . . ?
C56 C55 C54 119.7(8) . . ?
C55 C56 C57 121.7(7) . . ?
C58 C57 C56 119.3(7) . . ?
C57 C58 C60 118.3(7) . . ?
C57 C58 C59 136.4(7) . . ?
C60 C58 C59 105.3(6) . . ?
C49 C59 N4 124.5(6) . . ?
C49 C59 C58 108.5(7) . . ?
N4 C59 C58 126.7(6) . . ?
C49 C59 Th1 77.0(4) . . ?
N4 C59 Th1 55.6(3) . . ?
C58 C59 Th1 145.4(5) . . ?
C54 C60 C50 124.6(7) . . ?
C54 C60 C58 123.7(7) . . ?
C50 C60 C58 111.7(7) . . ?
C66 C61 N4 120.3(6) . . ?
C66 C61 C62 120.1(7) . . ?
N4 C61 C62 119.6(6) . . ?
C63 C62 C61 117.4(7) . . ?
C63 C62 C67 120.6(7) . . ?
C61 C62 C67 122.0(7) . . ?
C64 C63 C62 121.9(7) . . ?
C63 C64 C65 120.0(7) . . ?
C64 C65 C66 121.3(7) . . ?
C65 C66 C61 119.0(7) . . ?
C65 C66 C70 118.8(7) . . ?
C61 C66 C70 122.3(7) . . ?
C62 C67 C68 114.1(6) . . ?
C62 C67 C69 111.4(6) . . ?
C68 C67 C69 108.1(6) . . ?
C66 C70 C71 111.4(6) . . ?
C66 C70 C72 112.9(6) . . ?
C71 C70 C72 110.0(6) . . ?
O1 C73 C74 106.2(7) . . ?
C73 C74 C75 104.3(7) . . ?
C76 C75 C74 104.5(7) . . ?
O1 C76 C75 102.8(7) . . ?
C78 C77 C82 119.3(7) . . ?
C78 C77 N5 117.5(6) . . ?
C82 C77 N5 123.0(6) . . ?
C77 C78 C79 119.0(7) . . ?
C77 C78 C83 121.5(7) . . ?
C79 C78 C83 119.6(7) . . ?
C80 C79 C78 120.9(8) . . ?
C81 C80 C79 119.9(8) . . ?
C80 C81 C82 122.1(8) . . ?
C81 C82 C77 118.7(7) . . ?
C81 C82 C86 118.9(7) . . ?
C77 C82 C86 122.4(7) . . ?
C84 C83 C85 108.8(6) . . ?
C84 C83 C78 109.3(6) . . ?
C85 C83 C78 114.7(6) . . ?
C87 C86 C82 111.6(7) . . ?
C87 C86 C88 108.5(6) . . ?
C82 C86 C88 110.5(6) . . ?
N5 C89 C99 122.5(6) . . ?
N5 C89 C90 128.5(6) . . ?
C99 C89 C90 108.2(6) . . ?
N5 C89 Th2 55.9(3) . . ?
C99 C89 Th2 73.2(4) . . ?
C90 C89 Th2 145.3(5) . . ?
C91 C90 C100 117.9(7) . . ?
C91 C90 C89 135.2(7) . . ?
C100 C90 C89 106.9(6) . . ?
C90 C91 C92 118.2(7) . . ?
C93 C92 C91 122.6(7) . . ?
C92 C93 C94 119.8(7) . . ?
C100 C94 C93 117.4(7) . . ?
C100 C94 C95 114.7(7) . . ?
C93 C94 C95 127.8(7) . . ?
C96 C95 C94 121.6(7) . . ?
C95 C96 C97 121.2(8) . . ?
C98 C97 C96 118.9(8) . . ?
C97 C98 C100 117.6(7) . . ?
C97 C98 C99 135.2(7) . . ?
C100 C98 C99 107.2(6) . . ?
N6 C99 C89 124.2(6) . . ?
N6 C99 C98 128.1(6) . . ?
C89 C99 C98 107.6(6) . . ?
N6 C99 Th2 54.6(3) . . ?
C89 C99 Th2 77.7(4) . . ?
C98 C99 Th2 146.1(5) . . ?
C94 C100 C98 125.8(7) . . ?
C94 C100 C90 124.1(7) . . ?
C98 C100 C90 110.1(6) . . ?
C102 C101 C106 120.7(7) . . ?
C102 C101 N6 120.7(7) . . ?
C106 C101 N6 118.5(6) . . ?
C103 C102 C101 116.9(7) . . ?
C103 C102 C107 120.5(7) . . ?
C101 C102 C107 122.6(7) . . ?
C102 C103 C104 123.6(8) . . ?
C105 C104 C103 118.0(8) . . ?
C104 C105 C106 122.8(8) . . ?
C105 C106 C101 117.6(7) . . ?
C105 C106 C110 120.6(7) . . ?
C101 C106 C110 121.8(7) . . ?
C108 C107 C102 114.3(6) . . ?
C108 C107 C109 108.9(6) . . ?
C102 C107 C109 112.0(6) . . ?
C106 C110 C112 110.8(6) . . ?
C106 C110 C111 111.6(6) . . ?
C112 C110 C111 111.3(6) . . ?
C114 C113 C118 119.3(7) . . ?
C114 C113 N7 121.2(7) . . ?
C118 C113 N7 119.4(6) . . ?
C113 C114 C115 119.3(7) . . ?
C113 C114 C119 123.3(7) . . ?
C115 C114 C119 117.5(7) . . ?
C116 C115 C114 121.6(7) . . ?
C117 C116 C115 119.5(7) . . ?
C116 C117 C118 121.3(8) . . ?
C113 C118 C117 118.9(7) . . ?
C113 C118 C122 123.1(6) . . ?
C117 C118 C122 118.0(7) . . ?
C114 C119 C120 111.9(6) . . ?
C114 C119 C121 110.0(6) . . ?
C120 C119 C121 109.9(6) . . ?
C124 C122 C118 115.4(6) . . ?
C124 C122 C123 109.8(7) . . ?
C118 C122 C123 110.1(6) . . ?
C135 C125 N7 124.3(7) . . ?
C135 C125 C126 109.0(6) . . ?
N7 C125 C126 126.7(6) . . ?
C135 C125 Th2 76.4(4) . . ?
N7 C125 Th2 56.5(3) . . ?
C126 C125 Th2 148.3(5) . . ?
C127 C126 C136 118.0(7) . . ?
C127 C126 C125 136.3(7) . . ?
C136 C126 C125 105.7(6) . . ?
C126 C127 C128 119.6(7) . . ?
C129 C128 C127 122.2(7) . . ?
C128 C129 C130 119.4(7) . . ?
C136 C130 C129 116.6(7) . . ?
C136 C130 C131 115.8(7) . . ?
C129 C130 C131 127.6(7) . . ?
C132 C131 C130 120.4(7) . . ?
C131 C132 C133 122.6(7) . . ?
C134 C133 C132 118.2(7) . . ?
C133 C134 C136 118.5(7) . . ?
C133 C134 C135 135.5(7) . . ?
C136 C134 C135 106.0(6) . . ?
C125 C135 N8 124.4(7) . . ?
C125 C135 C134 108.0(6) . . ?
N8 C135 C134 127.3(6) . . ?
C125 C135 Th2 75.3(4) . . ?
N8 C135 Th2 55.3(3) . . ?
C134 C135 Th2 148.5(5) . . ?
C130 C136 C134 124.6(7) . . ?
C130 C136 C126 124.1(7) . . ?
C134 C136 C126 111.2(7) . . ?
C138 C137 C142 120.0(7) . . ?
C138 C137 N8 120.1(7) . . ?
C142 C137 N8 119.7(7) . . ?
C137 C138 C139 120.4(7) . . ?
C137 C138 C143 121.1(7) . . ?
C139 C138 C143 118.5(7) . . ?
C140 C139 C138 120.7(8) . . ?
C139 C140 C141 119.5(8) . . ?
C140 C141 C142 122.2(8) . . ?
C141 C142 C137 116.9(7) . . ?
C141 C142 C146 119.5(7) . . ?
C137 C142 C146 123.6(7) . . ?
C138 C143 C145 114.5(6) . . ?
C138 C143 C144 108.4(7) . . ?
C145 C143 C144 109.8(6) . . ?
C142 C146 C147 111.9(7) . . ?
C142 C146 C148 111.9(6) . . ?
C147 C146 C148 109.2(7) . . ?
O2 C149 C150 106.0(6) . . ?
C149 C150 C151 105.4(7) . . ?
C150 C151 C152 104.4(7) . . ?
O2 C152 C151 104.0(6) . . ?
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 N4 2.309(6) . ?
Th1 N2 2.338(6) . ?
Th1 N1 2.348(6) . ?
Th1 N3 2.370(6) . ?
Th1 O1 2.556(5) . ?
Th1 C59 2.795(7) . ?
Th1 C13 2.805(7) . ?
Th1 C23 2.816(7) . ?
Th1 C49 2.830(7) . ?
Th2 N6 2.284(6) . ?
Th2 N8 2.331(6) . ?
Th2 N7 2.347(6) . ?
Th2 N5 2.368(6) . ?
Th2 O2 2.574(5) . ?
Th2 C99 2.791(7) . ?
Th2 C125 2.808(7) . ?
Th2 C135 2.823(7) . ?
Th2 C89 2.848(7) . ?
N1 C1 1.422(9) . ?
N1 C13 1.428(9) . ?
N2 C23 1.394(8) . ?
N2 C25 1.442(9) . ?
N3 C49 1.396(9) . ?
N3 C37 1.427(9) . ?
N4 C61 1.418(9) . ?
N4 C59 1.446(9) . ?
N5 C89 1.386(9) . ?
N5 C77 1.429(9) . ?
N6 C99 1.419(9) . ?
N6 C101 1.456(9) . ?
N7 C125 1.409(9) . ?
N7 C113 1.435(9) . ?
N8 C135 1.398(9) . ?
N8 C137 1.440(9) . ?
O1 C73 1.430(9) . ?
O1 C76 1.487(9) . ?
O2 C149 1.456(8) . ?
O2 C152 1.466(9) . ?
C1 C2 1.397(10) . ?
C1 C6 1.411(10) . ?
C2 C3 1.387(10) . ?
C2 C7 1.540(10) . ?
C3 C4 1.375(11) . ?
C4 C5 1.381(11) . ?
C5 C6 1.384(10) . ?
C6 C10 1.537(11) . ?
C7 C9 1.522(10) . ?
C7 C8 1.554(11) . ?
C10 C12 1.530(11) . ?
C10 C11 1.547(11) . ?
C13 C23 1.412(10) . ?
C13 C14 1.484(10) . ?
C14 C15 1.360(10) . ?
C14 C24 1.423(11) . ?
C15 C16 1.421(10) . ?
C16 C17 1.392(11) . ?
C17 C18 1.425(10) . ?
C18 C19 1.404(11) . ?
C18 C24 1.406(10) . ?
C19 C20 1.361(10) . ?
C20 C21 1.414(10) . ?
C21 C22 1.370(10) . ?
C22 C24 1.412(10) . ?
C22 C23 1.469(10) . ?
C25 C26 1.385(10) . ?
C25 C30 1.410(10) . ?
C26 C27 1.396(10) . ?
C26 C31 1.508(10) . ?
C27 C28 1.364(10) . ?
C28 C29 1.417(11) . ?
C29 C30 1.372(10) . ?
C30 C34 1.522(11) . ?
C31 C33 1.494(11) . ?
C31 C32 1.533(11) . ?
C34 C35 1.522(12) . ?
C34 C36 1.534(11) . ?
C37 C38 1.406(10) . ?
C37 C42 1.412(10) . ?
C38 C39 1.389(10) . ?
C38 C43 1.498(10) . ?
C39 C40 1.404(10) . ?
C40 C41 1.360(10) . ?
C41 C42 1.424(10) . ?
C42 C46 1.518(10) . ?
C43 C45 1.523(10) . ?
C43 C44 1.532(10) . ?
C46 C48 1.522(10) . ?
C46 C47 1.533(10) . ?
C49 C59 1.400(10) . ?
C49 C50 1.470(10) . ?
C50 C51 1.368(10) . ?
C50 C60 1.398(10) . ?
C51 C52 1.436(10) . ?
C52 C53 1.351(11) . ?
C53 C54 1.436(11) . ?
C54 C60 1.390(10) . ?
C54 C55 1.415(11) . ?
C55 C56 1.400(11) . ?
C56 C57 1.409(10) . ?
C57 C58 1.385(10) . ?
C58 C60 1.415(10) . ?
C58 C59 1.474(10) . ?
C61 C66 1.406(9) . ?
C61 C62 1.425(10) . ?
C62 C63 1.413(10) . ?
C62 C67 1.518(10) . ?
C63 C64 1.360(10) . ?
C64 C65 1.380(11) . ?
C65 C66 1.391(10) . ?
C66 C70 1.506(10) . ?
C67 C68 1.522(10) . ?
C67 C69 1.532(10) . ?
C70 C71 1.536(10) . ?
C70 C72 1.543(10) . ?
C73 C74 1.510(11) . ?
C74 C75 1.527(12) . ?
C75 C76 1.526(12) . ?
C77 C78 1.406(10) . ?
C77 C82 1.421(10) . ?
C78 C79 1.407(10) . ?
C78 C83 1.541(10) . ?
C79 C80 1.374(11) . ?
C80 C81 1.362(11) . ?
C81 C82 1.385(10) . ?
C82 C86 1.531(10) . ?
C83 C84 1.534(10) . ?
C83 C85 1.536(10) . ?
C86 C87 1.527(10) . ?
C86 C88 1.542(11) . ?
C89 C99 1.422(9) . ?
C89 C90 1.466(9) . ?
C90 C91 1.379(10) . ?
C90 C100 1.423(10) . ?
C91 C92 1.422(10) . ?
C92 C93 1.388(11) . ?
C93 C94 1.391(10) . ?
C94 C100 1.383(10) . ?
C94 C95 1.428(10) . ?
C95 C96 1.372(11) . ?
C96 C97 1.436(10) . ?
C97 C98 1.377(10) . ?
C98 C100 1.414(10) . ?
C98 C99 1.474(10) . ?
C101 C102 1.411(10) . ?
C101 C106 1.423(10) . ?
C102 C103 1.376(10) . ?
C102 C107 1.515(10) . ?
C103 C104 1.395(11) . ?
C104 C105 1.354(11) . ?
C105 C106 1.393(10) . ?
C106 C110 1.516(10) . ?
C107 C108 1.495(10) . ?
C107 C109 1.532(10) . ?
C110 C112 1.527(10) . ?
C110 C111 1.538(10) . ?
C113 C114 1.394(10) . ?
C113 C118 1.417(10) . ?
C114 C115 1.409(10) . ?
C114 C119 1.528(10) . ?
C115 C116 1.375(11) . ?
C116 C117 1.362(11) . ?
C117 C118 1.418(10) . ?
C118 C122 1.517(10) . ?
C119 C120 1.540(10) . ?
C119 C121 1.559(10) . ?
C122 C124 1.503(10) . ?
C122 C123 1.580(11) . ?
C125 C135 1.377(10) . ?
C125 C126 1.478(10) . ?
C126 C127 1.370(10) . ?
C126 C136 1.411(10) . ?
C127 C128 1.404(10) . ?
C128 C129 1.392(10) . ?
C129 C130 1.417(10) . ?
C130 C136 1.393(10) . ?
C130 C131 1.430(11) . ?
C131 C132 1.354(10) . ?
C132 C133 1.433(10) . ?
C133 C134 1.377(10) . ?
C134 C136 1.400(10) . ?
C134 C135 1.491(10) . ?
C137 C138 1.381(10) . ?
C137 C142 1.429(10) . ?
C138 C139 1.385(10) . ?
C138 C143 1.533(11) . ?
C139 C140 1.372(11) . ?
C140 C141 1.373(11) . ?
C141 C142 1.402(10) . ?
C142 C146 1.504(10) . ?
C143 C145 1.540(10) . ?
C143 C144 1.546(10) . ?
C146 C147 1.526(11) . ?
C146 C148 1.538(11) . ?
C149 C150 1.494(10) . ?
C150 C151 1.518(11) . ?
C151 C152 1.516(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 654 217 ' '
2 0.500 0.133 0.633 707 222 ' '
