#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032888.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_7032888
loop_
_publ_author_name
'McKinven, Jamie'
'Nichol, Gary S.'
'Arnold, Polly L.'
_publ_section_title
;
 Arene-ligated heteroleptic terphenolate complexes of thorium.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17416
_journal_page_last               17421
_journal_paper_doi               10.1039/c4dt02995j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C88.35 H83.35 Cl2 N7 O2 Th'
_chemical_formula_sum            'C88.35 H83.35 Cl2 N7 O2 Th'
_chemical_formula_weight         1578.18
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.480(5)
_cell_angle_beta                 104.752(5)
_cell_angle_gamma                110.128(5)
_cell_formula_units_Z            2
_cell_length_a                   13.342(5)
_cell_length_b                   14.040(5)
_cell_length_c                   23.743(5)
_cell_measurement_reflns_used    12812
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.7040
_cell_measurement_theta_min      3.2740
_cell_volume                     3955(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Siemans, 1995)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.0521
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46423
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1605
_exptl_crystal_size_max          0.5197
_exptl_crystal_size_mid          0.0466
_exptl_crystal_size_min          0.0361
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         18134
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0492
_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)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13670
_reflns_number_total             18134
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt02995j2.cif
_cod_data_source_block           platon_sqd
_cod_depositor_comments
'Adding full bibliography for 7032884--7032888.cif.'
_cod_database_code               7032888
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
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
C1 C 0.9144(4) 0.2634(4) 0.7392(2) 0.0307(12) Uani 1 1 d .
C2 C 0.9208(4) 0.1753(4) 0.7610(2) 0.0362(13) Uani 1 1 d .
C3 C 0.8215(5) 0.0876(5) 0.7500(3) 0.0521(17) Uani 1 1 d .
H3 H 0.8249 0.0286 0.7657 0.063 Uiso 1 1 calc R
C4 C 0.7193(5) 0.0855(5) 0.7168(4) 0.063(2) Uani 1 1 d .
H4 H 0.6529 0.0258 0.7097 0.075 Uiso 1 1 calc R
C5 C 0.7146(5) 0.1714(5) 0.6939(3) 0.0566(18) Uani 1 1 d .
H5 H 0.6442 0.1695 0.6707 0.068 Uiso 1 1 calc R
C6 C 0.8095(4) 0.2602(5) 0.7039(3) 0.0416(14) Uani 1 1 d .
C7 C 0.7946(5) 0.3447(5) 0.6739(3) 0.0496(17) Uani 1 1 d .
C8 C 0.7705(5) 0.4208(5) 0.7022(4) 0.060(2) Uani 1 1 d .
C9 C 0.7489(6) 0.4964(7) 0.6707(5) 0.090(3) Uani 1 1 d .
H9 H 0.7322 0.5497 0.6891 0.108 Uiso 1 1 calc R
C10 C 0.7528(8) 0.4907(8) 0.6117(6) 0.105(4) Uani 1 1 d D
C11 C 0.7718(8) 0.4140(8) 0.5857(5) 0.106(4) Uani 1 1 d .
H11 H 0.7699 0.4100 0.5453 0.127 Uiso 1 1 calc R
C12 C 0.7941(6) 0.3405(7) 0.6142(4) 0.073(3) Uani 1 1 d .
C13 C 0.7681(6) 0.4247(6) 0.7649(4) 0.073(2) Uani 1 1 d .
H13A H 0.7162 0.3579 0.7683 0.110 Uiso 1 1 calc R
H13B H 0.7432 0.4795 0.7763 0.110 Uiso 1 1 calc R
H13C H 0.8436 0.4391 0.7913 0.110 Uiso 1 1 calc R
C14 C 0.7249(14) 0.5796(9) 0.5838(7) 0.238(11) Uani 1 1 d D
H14A H 0.7728 0.6466 0.6105 0.356 Uiso 1 1 calc R
H14B H 0.6460 0.5678 0.5785 0.356 Uiso 1 1 calc R
H14C H 0.7386 0.5796 0.5452 0.356 Uiso 1 1 calc R
C15 C 0.8128(8) 0.2539(8) 0.5807(4) 0.101(3) Uani 1 1 d .
H15A H 0.7456 0.1901 0.5707 0.151 Uiso 1 1 calc R
H15B H 0.8771 0.2430 0.6057 0.151 Uiso 1 1 calc R
H15C H 0.8277 0.2727 0.5441 0.151 Uiso 1 1 calc R
C16 C 1.0281(4) 0.1665(4) 0.7926(2) 0.0357(13) Uani 1 1 d .
C17 C 1.0515(5) 0.1557(4) 0.8531(3) 0.0406(14) Uani 1 1 d .
C18 C 1.1485(5) 0.1421(5) 0.8799(3) 0.0504(17) Uani 1 1 d .
H18 H 1.1643 0.1355 0.9203 0.060 Uiso 1 1 calc R
C19 C 1.2253(5) 0.1376(4) 0.8498(3) 0.0470(16) Uani 1 1 d .
C20 C 1.1984(5) 0.1441(4) 0.7905(3) 0.0433(14) Uani 1 1 d .
H20 H 1.2481 0.1394 0.7689 0.052 Uiso 1 1 calc R
C21 C 1.1017(4) 0.1573(4) 0.7616(2) 0.0359(13) Uani 1 1 d .
C22 C 0.9717(6) 0.1522(5) 0.8882(3) 0.0586(19) Uani 1 1 d .
H22A H 0.9322 0.0804 0.8907 0.088 Uiso 1 1 calc R
H22B H 0.9171 0.1801 0.8685 0.088 Uiso 1 1 calc R
H22C H 1.0137 0.1939 0.9283 0.088 Uiso 1 1 calc R
C23 C 1.3317(5) 0.1247(5) 0.8813(3) 0.064(2) Uani 1 1 d .
H23A H 1.3472 0.0782 0.8543 0.096 Uiso 1 1 calc R
H23B H 1.3230 0.0952 0.9164 0.096 Uiso 1 1 calc R
H23C H 1.3942 0.1924 0.8937 0.096 Uiso 1 1 calc R
C24 C 1.0725(5) 0.1558(5) 0.6962(2) 0.0483(16) Uani 1 1 d .
H24A H 1.1220 0.1320 0.6797 0.072 Uiso 1 1 calc R
H24B H 1.0819 0.2257 0.6895 0.072 Uiso 1 1 calc R
H24C H 0.9943 0.1086 0.6766 0.072 Uiso 1 1 calc R
C25 C 1.3785(4) 0.7470(4) 0.7976(2) 0.0295(12) Uani 1 1 d .
C26 C 1.4002(4) 0.8339(4) 0.8408(2) 0.0338(12) Uani 1 1 d .
C27 C 1.4982(5) 0.9216(5) 0.8511(3) 0.0455(15) Uani 1 1 d .
H27 H 1.5129 0.9804 0.8800 0.055 Uiso 1 1 calc R
C28 C 1.5737(5) 0.9251(5) 0.8207(4) 0.0580(19) Uani 1 1 d .
H28 H 1.6414 0.9843 0.8298 0.070 Uiso 1 1 calc R
C29 C 1.5501(5) 0.8424(5) 0.7773(3) 0.0550(18) Uani 1 1 d .
H29 H 1.6011 0.8462 0.7553 0.066 Uiso 1 1 calc R
C30 C 1.4529(4) 0.7518(4) 0.7642(3) 0.0374(13) Uani 1 1 d .
C31 C 1.4352(5) 0.6660(5) 0.7162(3) 0.0402(14) Uani 1 1 d .
C32 C 1.4876(5) 0.5957(5) 0.7296(3) 0.0513(17) Uani 1 1 d .
C33 C 1.4860(7) 0.5259(7) 0.6846(4) 0.076(3) Uani 1 1 d .
H33 H 1.5261 0.4824 0.6943 0.092 Uiso 1 1 calc R
C34 C 1.4307(9) 0.5167(7) 0.6279(5) 0.089(3) Uani 1 1 d .
C35 C 1.3760(8) 0.5839(8) 0.6140(4) 0.088(3) Uani 1 1 d .
H35 H 1.3358 0.5779 0.5737 0.105 Uiso 1 1 calc R
C36 C 1.3787(6) 0.6618(6) 0.6585(3) 0.0587(19) Uani 1 1 d .
C37 C 1.5475(6) 0.5960(6) 0.7925(4) 0.064(2) Uani 1 1 d .
H37A H 1.4928 0.5727 0.8141 0.095 Uiso 1 1 calc R
H37B H 1.6012 0.6664 0.8121 0.095 Uiso 1 1 calc R
H37C H 1.5876 0.5493 0.7924 0.095 Uiso 1 1 calc R
C38 C 1.4270(14) 0.4366(10) 0.5763(6) 0.181(7) Uani 1 1 d .
H38A H 1.4459 0.3812 0.5925 0.272 Uiso 1 1 calc R
H38B H 1.4812 0.4714 0.5564 0.272 Uiso 1 1 calc R
H38C H 1.3514 0.4071 0.5476 0.272 Uiso 1 1 calc R
C39 C 1.3269(7) 0.7409(7) 0.6434(4) 0.079(2) Uani 1 1 d .
H39A H 1.2790 0.7430 0.6683 0.118 Uiso 1 1 calc R
H39B H 1.2817 0.7212 0.6015 0.118 Uiso 1 1 calc R
H39C H 1.3866 0.8094 0.6508 0.118 Uiso 1 1 calc R
C40 C 1.3218(4) 0.8416(4) 0.8745(2) 0.0318(12) Uani 1 1 d .
C41 C 1.2216(4) 0.8536(4) 0.8454(2) 0.0332(12) Uani 1 1 d .
C42 C 1.1550(5) 0.8711(4) 0.8782(3) 0.0376(13) Uani 1 1 d .
H42 H 1.0873 0.8780 0.8580 0.045 Uiso 1 1 calc R
C43 C 1.1831(5) 0.8789(5) 0.9383(3) 0.0455(15) Uani 1 1 d .
C44 C 1.2807(5) 0.8683(4) 0.9666(3) 0.0477(16) Uani 1 1 d .
H44 H 1.3006 0.8724 1.0084 0.057 Uiso 1 1 calc R
C45 C 1.3530(5) 0.8513(4) 0.9360(3) 0.0393(14) Uani 1 1 d .
C46 C 1.1938(5) 0.8576(5) 0.7805(2) 0.0442(15) Uani 1 1 d .
H46A H 1.1194 0.8606 0.7666 0.066 Uiso 1 1 calc R
H46B H 1.1939 0.7956 0.7578 0.066 Uiso 1 1 calc R
H46C H 1.2498 0.9194 0.7746 0.066 Uiso 1 1 calc R
C47 C 1.1101(6) 0.9014(6) 0.9730(3) 0.068(2) Uani 1 1 d .
H47A H 1.0520 0.8362 0.9736 0.102 Uiso 1 1 calc R
H47B H 1.0747 0.9456 0.9539 0.102 Uiso 1 1 calc R
H47C H 1.1565 0.9368 1.0138 0.102 Uiso 1 1 calc R
C48 C 1.4647(5) 0.8477(5) 0.9725(3) 0.0577(19) Uani 1 1 d .
H48A H 1.4912 0.8094 0.9470 0.087 Uiso 1 1 calc R
H48B H 1.4531 0.8129 1.0056 0.087 Uiso 1 1 calc R
H48C H 1.5207 0.9184 0.9883 0.087 Uiso 1 1 calc R
C49 C 1.3716(5) 0.5866(4) 0.9054(2) 0.0479(17) Uani 1 1 d .
H49 H 1.3693 0.6502 0.8961 0.058 Uiso 1 1 calc R
C50 C 1.4523(5) 0.5893(4) 0.9571(2) 0.0519(19) Uani 1 1 d .
H50 H 1.5038 0.6540 0.9816 0.062 Uiso 1 1 calc R
C51 C 1.4577(4) 0.5001(4) 0.9725(2) 0.0268(11) Uani 1 1 d .
C52 C 1.3808(5) 0.4100(5) 0.9345(3) 0.0509(18) Uani 1 1 d .
H52 H 1.3802 0.3452 0.9431 0.061 Uiso 1 1 calc R
C53 C 1.3041(5) 0.4130(5) 0.8837(3) 0.0501(18) Uani 1 1 d .
H53 H 1.2528 0.3493 0.8580 0.060 Uiso 1 1 calc R
C54 C 1.0544(7) 0.5747(7) 0.6335(3) 0.073(3) Uani 1 1 d .
H54 H 1.0515 0.6273 0.6607 0.088 Uiso 1 1 calc R
C55 C 1.0195(7) 0.5750(7) 0.5732(3) 0.078(3) Uani 1 1 d .
H55 H 0.9946 0.6274 0.5605 0.094 Uiso 1 1 calc R
C56 C 1.0207(5) 0.5016(8) 0.5325(2) 0.070(3) Uani 1 1 d .
C57 C 1.0622(7) 0.4340(10) 0.5546(3) 0.107(4) Uani 1 1 d .
H57 H 1.0682 0.3821 0.5284 0.128 Uiso 1 1 calc R
C58 C 1.0965(7) 0.4392(9) 0.6155(3) 0.096(4) Uani 1 1 d .
H58 H 1.1263 0.3903 0.6293 0.116 Uiso 1 1 calc R
C59 C 1.0998(5) 0.5938(5) 0.9056(2) 0.0452(16) Uani 1 1 d .
H59 H 1.1324 0.6583 0.8950 0.054 Uiso 1 1 calc R
C60 C 1.0670(5) 0.5943(4) 0.9560(2) 0.0438(15) Uani 1 1 d .
H60 H 1.0766 0.6580 0.9788 0.053 Uiso 1 1 calc R
C61 C 1.0200(4) 0.5024(4) 0.9733(2) 0.0271(11) Uani 1 1 d .
C62 C 1.0067(7) 0.4127(5) 0.9374(3) 0.060(2) Uani 1 1 d .
H62 H 0.9737 0.3472 0.9469 0.072 Uiso 1 1 calc R
C63 C 1.0421(6) 0.4194(5) 0.8873(3) 0.0524(18) Uani 1 1 d .
H63 H 1.0325 0.3568 0.8633 0.063 Uiso 1 1 calc R
N4 N 0.3242(5) 0.0889(6) 0.6339(2) 0.151(3) Uani 1 1 d GU
C64 C 0.3553(6) 0.1950(6) 0.6514(3) 0.144(4) Uani 1 1 d GU
H64 H 0.3276 0.2327 0.6246 0.172 Uiso 1 1 calc R
C65 C 0.4270(6) 0.2458(4) 0.7082(3) 0.111(3) Uani 1 1 d GU
H65 H 0.4483 0.3183 0.7202 0.134 Uiso 1 1 calc R
C66 C 0.4676(5) 0.1906(5) 0.7474(2) 0.085(2) Uani 1 1 d GU
C67 C 0.4365(5) 0.0845(5) 0.7299(3) 0.098(2) Uani 1 1 d GU
H67 H 0.4643 0.0468 0.7567 0.118 Uiso 1 1 calc R
C68 C 0.3648(6) 0.0337(4) 0.6731(3) 0.124(3) Uani 1 1 d GU
H68 H 0.3436 -0.0388 0.6611 0.149 Uiso 1 1 calc R
C69 C 0.6916(10) 0.2661(10) 0.8924(6) 0.124(3) Uani 1 1 d U
H69 H 0.7449 0.2400 0.9121 0.149 Uiso 1 1 calc R
C70 C 0.6227(8) 0.2112(8) 0.8367(5) 0.095(2) Uani 1 1 d U
H70 H 0.6293 0.1513 0.8185 0.114 Uiso 1 1 calc R
C71 C 0.5458(7) 0.2463(7) 0.8093(4) 0.0793(19) Uani 1 1 d U
C72 C 0.5374(8) 0.3310(8) 0.8354(5) 0.086(2) Uani 1 1 d U
H72 H 0.4801 0.3528 0.8158 0.104 Uiso 1 1 calc R
C73 C 0.6094(9) 0.3859(9) 0.8893(5) 0.108(3) Uani 1 1 d U
H73 H 0.6046 0.4481 0.9056 0.130 Uiso 1 1 calc R
N6 N 0.4701(7) 0.1241(7) 0.5390(3) 0.138(3) Uani 1 1 d GU
C74 C 0.5014(5) 0.2195(6) 0.5220(4) 0.130(3) Uani 1 1 d GU
H74 H 0.5640 0.2770 0.5476 0.156 Uiso 1 1 calc R
C75 C 0.4410(7) 0.2306(5) 0.4677(4) 0.151(4) Uani 1 1 d GU
H75 H 0.4624 0.2958 0.4561 0.181 Uiso 1 1 calc R
C76 C 0.3494(7) 0.1464(7) 0.4304(3) 0.145(3) Uani 1 1 d GU
C77 C 0.3181(6) 0.0510(6) 0.4473(4) 0.140(4) Uani 1 1 d GU
H77 H 0.2555 -0.0065 0.4217 0.168 Uiso 1 1 calc R
C78 C 0.3785(8) 0.0399(6) 0.5016(4) 0.120(5) Uani 0.36 1 d PGU
H78 H 0.3572 -0.0253 0.5132 0.144 Uiso 0.36 1 calc PR
N7 N 0.1236(6) 0.1729(6) 0.2757(3) 0.149(3) Uani 1 1 d GU
C79 C 0.2393(7) 0.2221(6) 0.2896(4) 0.138(3) Uani 1 1 d GU
H79 H 0.2706 0.2628 0.2640 0.165 Uiso 1 1 calc R
C80 C 0.3093(5) 0.2116(7) 0.3410(4) 0.143(3) Uani 1 1 d GU
H80 H 0.3884 0.2451 0.3506 0.171 Uiso 1 1 calc R
C81 C 0.2635(7) 0.1520(7) 0.3785(3) 0.135(3) Uani 1 1 d GU
C82 C 0.1478(7) 0.1028(6) 0.3646(4) 0.168(4) Uani 1 1 d GU
H82 H 0.1165 0.0621 0.3902 0.201 Uiso 1 1 calc R
C83 C 0.0778(5) 0.1133(7) 0.3131(4) 0.172(4) Uani 1 1 d GU
H83 H -0.0012 0.0797 0.3036 0.207 Uiso 1 1 calc R
C84 C 0.8538(7) 0.7121(9) 0.8644(5) 0.088(3) Uani 1 1 d .
H84 H 0.8858 0.6916 0.8363 0.106 Uiso 1 1 calc R
C85 C 0.8341(8) 0.7983(9) 0.8637(4) 0.096(3) Uani 1 1 d .
H85 H 0.8532 0.8387 0.8353 0.116 Uiso 1 1 calc R
C86 C 0.7872(8) 0.8310(8) 0.9024(6) 0.098(3) Uani 1 1 d .
H86 H 0.7727 0.8924 0.9003 0.117 Uiso 1 1 calc R
C87 C 0.7618(8) 0.7757(12) 0.9436(5) 0.106(4) Uani 1 1 d .
H87 H 0.7305 0.7989 0.9712 0.128 Uiso 1 1 calc R
C88 C 0.7808(9) 0.6855(12) 0.9460(5) 0.113(4) Uani 1 1 d .
H88 H 0.7620 0.6461 0.9749 0.136 Uiso 1 1 calc R
C89 C 0.8285(8) 0.6521(8) 0.9051(6) 0.098(3) Uani 1 1 d .
H89 H 0.8426 0.5903 0.9059 0.118 Uiso 1 1 calc R
N1 N 1.2986(3) 0.4993(3) 0.86918(16) 0.0270(9) Uani 1 1 d .
N2 N 1.0907(4) 0.5066(5) 0.6552(2) 0.0570(17) Uani 1 1 d .
N3 N 1.0885(3) 0.5075(3) 0.87078(17) 0.0279(9) Uani 1 1 d .
N5 N 0.6918(8) 0.3526(9) 0.9219(4) 0.128(3) Uani 1 1 d U
O1 O 1.0075(3) 0.3517(3) 0.75068(14) 0.0285(8) Uani 1 1 d .
O2 O 1.2872(3) 0.6588(3) 0.78789(14) 0.0280(8) Uani 1 1 d .
Cl1 Cl 1.01492(10) 0.61463(11) 0.76488(6) 0.0370(3) Uani 1 1 d .
Cl2 Cl 1.26623(11) 0.40210(12) 0.73581(6) 0.0417(3) Uani 1 1 d .
Th1 Th 1.147259(14) 0.505212(15) 0.771105(7) 0.02406(7) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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_3
O1 C1 C2 121.2(5) .
O1 C1 C6 119.2(5) .
C2 C1 C6 119.6(5) .
C1 C2 C3 118.9(5) .
C1 C2 C16 123.9(5) .
C3 C2 C16 117.1(5) .
C4 C3 C2 121.3(6) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C3 C4 C5 119.2(6) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
C4 C5 C6 121.9(6) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C5 C6 C1 119.0(6) .
C5 C6 C7 116.8(5) .
C1 C6 C7 124.2(5) .
C8 C7 C12 120.3(7) .
C8 C7 C6 120.1(6) .
C12 C7 C6 119.2(7) .
C7 C8 C9 118.7(8) .
C7 C8 C13 120.9(7) .
C9 C8 C13 120.4(8) .
C10 C9 C8 118.7(9) .
C10 C9 H9 120.6 .
C8 C9 H9 120.6 .
C11 C10 C9 120.3(9) .
C11 C10 C14 128.1(14) .
C9 C10 C14 111.4(13) .
C10 C11 C12 123.0(11) .
C10 C11 H11 118.5 .
C12 C11 H11 118.5 .
C11 C12 C7 118.8(10) .
C11 C12 C15 119.6(9) .
C7 C12 C15 121.6(8) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C21 C16 C17 118.7(5) .
C21 C16 C2 120.4(5) .
C17 C16 C2 120.5(5) .
C18 C17 C16 118.9(6) .
C18 C17 C22 118.0(6) .
C16 C17 C22 122.9(6) .
C17 C18 C19 122.5(6) .
C17 C18 H18 118.7 .
C19 C18 H18 118.7 .
C20 C19 C18 117.4(6) .
C20 C19 C23 121.8(6) .
C18 C19 C23 120.8(6) .
C21 C20 C19 122.1(6) .
C21 C20 H20 119.0 .
C19 C20 H20 119.0 .
C20 C21 C16 120.2(5) .
C20 C21 C24 119.8(5) .
C16 C21 C24 119.9(5) .
C17 C22 H22A 109.5 .
C17 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C17 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C19 C23 H23A 109.5 .
C19 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C19 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
O2 C25 C30 119.4(5) .
O2 C25 C26 121.0(5) .
C30 C25 C26 119.6(5) .
C27 C26 C25 118.9(5) .
C27 C26 C40 116.8(5) .
C25 C26 C40 124.2(5) .
C28 C27 C26 121.8(6) .
C28 C27 H27 119.1 .
C26 C27 H27 119.1 .
C29 C28 C27 119.0(6) .
C29 C28 H28 120.5 .
C27 C28 H28 120.5 .
C28 C29 C30 122.2(6) .
C28 C29 H29 118.9 .
C30 C29 H29 118.9 .
C29 C30 C25 118.2(6) .
C29 C30 C31 118.0(5) .
C25 C30 C31 123.7(5) .
C36 C31 C32 120.1(6) .
C36 C31 C30 120.3(6) .
C32 C31 C30 119.2(6) .
C33 C32 C31 119.8(7) .
C33 C32 C37 118.6(7) .
C31 C32 C37 121.6(6) .
C34 C33 C32 122.7(9) .
C34 C33 H33 118.6 .
C32 C33 H33 118.6 .
C33 C34 C35 118.1(8) .
C33 C34 C38 123.2(11) .
C35 C34 C38 118.6(11) .
C34 C35 C36 122.0(8) .
C34 C35 H35 119.0 .
C36 C35 H35 119.0 .
C31 C36 C35 117.1(8) .
C31 C36 C39 120.3(7) .
C35 C36 C39 122.5(8) .
C32 C37 H37A 109.5 .
C32 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C45 C40 C41 118.8(5) .
C45 C40 C26 120.6(5) .
C41 C40 C26 120.0(5) .
C42 C41 C40 119.6(5) .
C42 C41 C46 120.2(5) .
C40 C41 C46 119.9(5) .
C43 C42 C41 122.4(6) .
C43 C42 H42 118.8 .
C41 C42 H42 118.8 .
C42 C43 C44 118.0(6) .
C42 C43 C47 121.0(6) .
C44 C43 C47 121.0(6) .
C43 C44 C45 122.5(6) .
C43 C44 H44 118.7 .
C45 C44 H44 118.7 .
C40 C45 C44 118.6(5) .
C40 C45 C48 123.0(6) .
C44 C45 C48 118.4(6) .
C41 C46 H46A 109.5 .
C41 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C41 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C43 C47 H47A 109.5 .
C43 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C43 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
N1 C49 C50 122.7(5) .
N1 C49 H49 118.6 .
C50 C49 H49 118.6 .
C51 C50 C49 120.5(5) .
C51 C50 H50 119.7 .
C49 C50 H50 119.7 .
C50 C51 C52 116.0(4) .
C50 C51 C51 122.0(5) 2_867
C52 C51 C51 122.0(6) 2_867
C51 C52 C53 120.5(5) .
C51 C52 H52 119.8 .
C53 C52 H52 119.8 .
N1 C53 C52 123.4(5) .
N1 C53 H53 118.3 .
C52 C53 H53 118.3 .
N2 C54 C55 124.0(8) .
N2 C54 H54 118.0 .
C55 C54 H54 118.0 .
C56 C55 C54 120.7(9) .
C56 C55 H55 119.6 .
C54 C55 H55 119.6 .
C57 C56 C55 115.5(6) .
C57 C56 C56 123.2(11) 2_766
C55 C56 C56 121.3(11) 2_766
C56 C57 C58 120.4(9) .
C56 C57 H57 119.8 .
C58 C57 H57 119.8 .
N2 C58 C57 124.6(9) .
N2 C58 H58 117.7 .
C57 C58 H58 117.7 .
N3 C59 C60 123.7(5) .
N3 C59 H59 118.1 .
C60 C59 H59 118.1 .
C59 C60 C61 120.0(5) .
C59 C60 H60 120.0 .
C61 C60 H60 120.0 .
C60 C61 C62 116.8(5) .
C60 C61 C61 122.6(6) 2_767
C62 C61 C61 120.5(6) 2_767
C61 C62 C63 119.3(5) .
C61 C62 H62 120.4 .
C63 C62 H62 120.4 .
N3 C63 C62 124.2(6) .
N3 C63 H63 117.9 .
C62 C63 H63 117.9 .
C64 N4 C68 120.0 .
C65 C64 N4 120.0 .
C65 C64 H64 120.0 .
N4 C64 H64 120.0 .
C66 C65 C64 120.0 .
C66 C65 H65 120.0 .
C64 C65 H65 120.0 .
C65 C66 C67 120.0 .
C65 C66 C71 119.9(6) .
C67 C66 C71 120.1(6) .
C68 C67 C66 120.0 .
C68 C67 H67 120.0 .
C66 C67 H67 120.0 .
C67 C68 N4 120.0 .
C67 C68 H68 120.0 .
N4 C68 H68 120.0 .
N5 C69 C70 127.0(13) .
N5 C69 H69 116.5 .
C70 C69 H69 116.5 .
C71 C70 C69 116.6(12) .
C71 C70 H70 121.7 .
C69 C70 H70 121.7 .
C70 C71 C72 121.1(11) .
C70 C71 C66 119.7(9) .
C72 C71 C66 119.2(9) .
C71 C72 C73 121.0(11) .
C71 C72 H72 119.5 .
C73 C72 H72 119.5 .
C72 C73 N5 121.4(12) .
C72 C73 H73 119.3 .
N5 C73 H73 119.3 .
C74 N6 C78 120.0 .
C75 C74 N6 120.0 .
C75 C74 H74 120.0 .
N6 C74 H74 120.0 .
C76 C75 C74 120.0 .
C76 C75 H75 120.0 .
C74 C75 H75 120.0 .
C75 C76 C77 120.0 .
C75 C76 C81 125.4(7) .
C77 C76 C81 113.2(7) .
C78 C77 C76 120.0 .
C78 C77 H77 120.0 .
C76 C77 H77 120.0 .
C77 C78 N6 120.0 .
C77 C78 H78 120.0 .
N6 C78 H78 120.0 .
C79 N7 C83 120.0 .
C80 C79 N7 120.0 .
C80 C79 H79 120.0 .
N7 C79 H79 120.0 .
C79 C80 C81 120.0 .
C79 C80 H80 120.0 .
C81 C80 H80 120.0 .
C82 C81 C80 120.0 .
C82 C81 C76 126.8(7) .
C80 C81 C76 113.2(7) .
C81 C82 C83 120.0 .
C81 C82 H82 120.0 .
C83 C82 H82 120.0 .
C82 C83 N7 120.0 .
C82 C83 H83 120.0 .
N7 C83 H83 120.0 .
C85 C84 C89 120.7(10) .
C85 C84 H84 119.6 .
C89 C84 H84 119.6 .
C84 C85 C86 122.2(11) .
C84 C85 H85 118.9 .
C86 C85 H85 118.9 .
C87 C86 C85 119.4(11) .
C87 C86 H86 120.3 .
C85 C86 H86 120.3 .
C86 C87 C88 120.5(12) .
C86 C87 H87 119.8 .
C88 C87 H87 119.8 .
C87 C88 C89 119.4(11) .
C87 C88 H88 120.3 .
C89 C88 H88 120.3 .
C84 C89 C88 117.7(11) .
C84 C89 H89 121.1 .
C88 C89 H89 121.1 .
C53 N1 C49 116.9(4) .
C53 N1 Th1 123.4(3) .
C49 N1 Th1 119.7(3) .
C54 N2 C58 114.6(6) .
C54 N2 Th1 122.4(5) .
C58 N2 Th1 123.0(6) .
C63 N3 C59 115.9(4) .
C63 N3 Th1 120.1(4) .
C59 N3 Th1 123.9(3) .
C69 N5 C73 112.7(10) .
C1 O1 Th1 173.6(3) .
C25 O2 Th1 174.6(3) .
O1 Th1 O2 177.78(11) .
O1 Th1 N2 88.20(15) .
O2 Th1 N2 89.66(15) .
O1 Th1 N3 78.34(12) .
O2 Th1 N3 103.80(12) .
N2 Th1 N3 147.20(16) .
O1 Th1 N1 103.94(12) .
O2 Th1 N1 77.65(12) .
N2 Th1 N1 148.59(16) .
N3 Th1 N1 64.21(13) .
O1 Th1 Cl1 94.96(10) .
O2 Th1 Cl1 85.22(10) .
N2 Th1 Cl1 79.43(15) .
N3 Th1 Cl1 72.22(10) .
N1 Th1 Cl1 127.00(10) .
O1 Th1 Cl2 86.44(10) .
O2 Th1 Cl2 92.61(10) .
N2 Th1 Cl2 79.91(15) .
N3 Th1 Cl2 128.10(10) .
N1 Th1 Cl2 72.22(10) .
Cl1 Th1 Cl2 159.24(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.362(6) .
C1 C2 1.406(8) .
C1 C6 1.420(7) .
C2 C3 1.408(7) .
C2 C16 1.490(8) .
C3 C4 1.380(9) .
C3 H3 0.9500 .
C4 C5 1.382(10) .
C4 H4 0.9500 .
C5 C6 1.384(8) .
C5 H5 0.9500 .
C6 C7 1.485(9) .
C7 C8 1.381(10) .
C7 C12 1.411(10) .
C8 C9 1.422(11) .
C8 C13 1.492(11) .
C9 C10 1.411(15) .
C9 H9 0.9500 .
C10 C11 1.321(16) .
C10 C14 1.578(12) .
C11 C12 1.362(12) .
C11 H11 0.9500 .
C12 C15 1.516(13) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.401(8) .
C16 C17 1.423(8) .
C17 C18 1.375(9) .
C17 C22 1.502(9) .
C18 C19 1.404(9) .
C18 H18 0.9500 .
C19 C20 1.383(9) .
C19 C23 1.507(9) .
C20 C21 1.381(8) .
C20 H20 0.9500 .
C21 C24 1.498(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O2 1.354(6) .
C25 C30 1.409(7) .
C25 C26 1.410(8) .
C26 C27 1.399(7) .
C26 C40 1.496(8) .
C27 C28 1.370(9) .
C27 H27 0.9500 .
C28 C29 1.366(9) .
C28 H28 0.9500 .
C29 C30 1.408(8) .
C29 H29 0.9500 .
C30 C31 1.487(8) .
C31 C36 1.370(9) .
C31 C32 1.409(9) .
C32 C33 1.369(10) .
C32 C37 1.502(10) .
C33 C34 1.329(13) .
C33 H33 0.9500 .
C34 C35 1.394(13) .
C34 C38 1.560(13) .
C35 C36 1.432(11) .
C35 H35 0.9500 .
C36 C39 1.523(11) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.391(7) .
C40 C41 1.413(7) .
C41 C42 1.386(8) .
C41 C46 1.504(7) .
C42 C43 1.365(8) .
C42 H42 0.9500 .
C43 C44 1.370(9) .
C43 C47 1.514(9) .
C44 C45 1.413(9) .
C44 H44 0.9500 .
C45 C48 1.542(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 N1 1.319(6) .
C49 C50 1.399(7) .
C49 H49 0.9500 .
C50 C51 1.357(7) .
C50 H50 0.9500 .
C51 C52 1.373(7) .
C51 C51 1.494(9) 2_867
C52 C53 1.383(7) .
C52 H52 0.9500 .
C53 N1 1.312(7) .
C53 H53 0.9500 .
C54 N2 1.303(10) .
C54 C55 1.389(8) .
C54 H54 0.9500 .
C55 C56 1.352(12) .
C55 H55 0.9500 .
C56 C57 1.338(13) .
C56 C56 1.490(11) 2_766
C57 C58 1.388(9) .
C57 H57 0.9500 .
C58 N2 1.306(10) .
C58 H58 0.9500 .
C59 N3 1.340(7) .
C59 C60 1.373(7) .
C59 H59 0.9500 .
C60 C61 1.380(7) .
C60 H60 0.9500 .
C61 C62 1.383(8) .
C61 C61 1.493(9) 2_767
C62 C63 1.386(8) .
C62 H62 0.9500 .
C63 N3 1.325(7) .
C63 H63 0.9500 .
N4 C64 1.3900 .
N4 C68 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 C71 1.516(11) .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 N5 1.343(15) .
C69 C70 1.374(14) .
C69 H69 0.9500 .
C70 C71 1.336(12) .
C70 H70 0.9500 .
C71 C72 1.340(12) .
C72 C73 1.352(13) .
C72 H72 0.9500 .
C73 N5 1.421(15) .
C73 H73 0.9500 .
N6 C74 1.3900 .
N6 C78 1.3900 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.3900 .
C76 C81 1.482(8) .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
N7 C79 1.3900 .
N7 C83 1.3900 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 C85 1.324(14) .
C84 C89 1.374(14) .
C84 H84 0.9500 .
C85 C86 1.362(14) .
C85 H85 0.9500 .
C86 C87 1.344(15) .
C86 H86 0.9500 .
C87 C88 1.377(16) .
C87 H87 0.9500 .
C88 C89 1.415(16) .
C88 H88 0.9500 .
C89 H89 0.9500 .
N1 Th1 2.695(4) .
N2 Th1 2.667(5) .
N3 Th1 2.677(4) .
O1 Th1 2.221(3) .
O2 Th1 2.232(3) .
Cl1 Th1 2.6976(16) .
Cl2 Th1 2.7101(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 177.4(5) . .
C6 C1 C2 C3 -3.4(8) . .
O1 C1 C2 C16 -6.2(8) . .
C6 C1 C2 C16 173.0(5) . .
C1 C2 C3 C4 2.1(10) . .
C16 C2 C3 C4 -174.6(6) . .
C2 C3 C4 C5 0.0(11) . .
C3 C4 C5 C6 -0.7(12) . .
C4 C5 C6 C1 -0.7(11) . .
C4 C5 C6 C7 176.4(7) . .
O1 C1 C6 C5 -178.0(5) . .
C2 C1 C6 C5 2.8(9) . .
O1 C1 C6 C7 5.2(9) . .
C2 C1 C6 C7 -174.1(6) . .
C5 C6 C7 C8 90.8(7) . .
C1 C6 C7 C8 -92.3(7) . .
C5 C6 C7 C12 -82.7(8) . .
C1 C6 C7 C12 94.2(7) . .
C12 C7 C8 C9 -2.1(9) . .
C6 C7 C8 C9 -175.6(6) . .
C12 C7 C8 C13 178.6(6) . .
C6 C7 C8 C13 5.1(9) . .
C7 C8 C9 C10 0.1(10) . .
C13 C8 C9 C10 179.4(7) . .
C8 C9 C10 C11 2.6(13) . .
C8 C9 C10 C14 179.1(8) . .
C9 C10 C11 C12 -3.4(15) . .
C14 C10 C11 C12 -179.2(10) . .
C10 C11 C12 C7 1.4(13) . .
C10 C11 C12 C15 178.9(9) . .
C8 C7 C12 C11 1.5(10) . .
C6 C7 C12 C11 175.0(6) . .
C8 C7 C12 C15 -175.9(7) . .
C6 C7 C12 C15 -2.4(9) . .
C1 C2 C16 C21 -70.7(7) . .
C3 C2 C16 C21 105.7(7) . .
C1 C2 C16 C17 116.3(6) . .
C3 C2 C16 C17 -67.2(7) . .
C21 C16 C17 C18 3.4(8) . .
C2 C16 C17 C18 176.5(5) . .
C21 C16 C17 C22 -172.9(5) . .
C2 C16 C17 C22 0.2(8) . .
C16 C17 C18 C19 -0.6(9) . .
C22 C17 C18 C19 176.0(6) . .
C17 C18 C19 C20 -2.0(9) . .
C17 C18 C19 C23 178.8(6) . .
C18 C19 C20 C21 1.7(9) . .
C23 C19 C20 C21 -179.2(5) . .
C19 C20 C21 C16 1.2(9) . .
C19 C20 C21 C24 -175.4(5) . .
C17 C16 C21 C20 -3.8(8) . .
C2 C16 C21 C20 -176.9(5) . .
C17 C16 C21 C24 172.8(5) . .
C2 C16 C21 C24 -0.3(8) . .
O2 C25 C26 C27 177.1(5) . .
C30 C25 C26 C27 -2.7(8) . .
O2 C25 C26 C40 -6.5(8) . .
C30 C25 C26 C40 173.7(5) . .
C25 C26 C27 C28 -0.3(9) . .
C40 C26 C27 C28 -177.0(6) . .
C26 C27 C28 C29 2.9(11) . .
C27 C28 C29 C30 -2.5(11) . .
C28 C29 C30 C25 -0.4(10) . .
C28 C29 C30 C31 -179.8(6) . .
O2 C25 C30 C29 -176.7(5) . .
C26 C25 C30 C29 3.0(8) . .
O2 C25 C30 C31 2.6(8) . .
C26 C25 C30 C31 -177.6(5) . .
C29 C30 C31 C36 -89.4(7) . .
C25 C30 C31 C36 91.2(7) . .
C29 C30 C31 C32 83.6(7) . .
C25 C30 C31 C32 -95.8(7) . .
C36 C31 C32 C33 2.7(9) . .
C30 C31 C32 C33 -170.3(6) . .
C36 C31 C32 C37 -178.2(6) . .
C30 C31 C32 C37 8.7(8) . .
C31 C32 C33 C34 -4.2(11) . .
C37 C32 C33 C34 176.7(8) . .
C32 C33 C34 C35 2.6(14) . .
C32 C33 C34 C38 -179.2(9) . .
C33 C34 C35 C36 0.4(14) . .
C38 C34 C35 C36 -177.9(9) . .
C32 C31 C36 C35 0.1(9) . .
C30 C31 C36 C35 173.0(6) . .
C32 C31 C36 C39 -176.9(6) . .
C30 C31 C36 C39 -4.0(9) . .
C34 C35 C36 C31 -1.7(11) . .
C34 C35 C36 C39 175.3(8) . .
C27 C26 C40 C45 -66.6(7) . .
C25 C26 C40 C45 116.9(6) . .
C27 C26 C40 C41 104.5(6) . .
C25 C26 C40 C41 -72.0(7) . .
C45 C40 C41 C42 -2.2(8) . .
C26 C40 C41 C42 -173.5(5) . .
C45 C40 C41 C46 171.9(5) . .
C26 C40 C41 C46 0.6(8) . .
C40 C41 C42 C43 1.0(8) . .
C46 C41 C42 C43 -173.1(5) . .
C41 C42 C43 C44 -0.4(9) . .
C41 C42 C43 C47 178.1(6) . .
C42 C43 C44 C45 1.0(9) . .
C47 C43 C44 C45 -177.5(6) . .
C41 C40 C45 C44 2.8(8) . .
C26 C40 C45 C44 174.0(5) . .
C41 C40 C45 C48 -175.3(5) . .
C26 C40 C45 C48 -4.1(8) . .
C43 C44 C45 C40 -2.2(9) . .
C43 C44 C45 C48 175.9(5) . .
N1 C49 C50 C51 -0.8(11) . .
C49 C50 C51 C52 0.5(10) . .
C49 C50 C51 C51 -179.7(7) . 2_867
C50 C51 C52 C53 0.3(10) . .
C51 C51 C52 C53 -179.5(7) 2_867 .
C51 C52 C53 N1 -0.9(11) . .
N2 C54 C55 C56 0.6(12) . .
C54 C55 C56 C57 -3.2(11) . .
C54 C55 C56 C56 177.6(8) . 2_766
C55 C56 C57 C58 2.5(13) . .
C56 C56 C57 C58 -178.2(9) 2_766 .
C56 C57 C58 N2 0.8(15) . .
N3 C59 C60 C61 0.4(10) . .
C59 C60 C61 C62 -1.1(9) . .
C59 C60 C61 C61 -178.5(6) . 2_767
C60 C61 C62 C63 1.0(10) . .
C61 C61 C62 C63 178.5(7) 2_767 .
C61 C62 C63 N3 -0.3(12) . .
C68 N4 C64 C65 0.0 . .
N4 C64 C65 C66 0.0 . .
C64 C65 C66 C67 0.0 . .
C64 C65 C66 C71 -180.0(6) . .
C65 C66 C67 C68 0.0 . .
C71 C66 C67 C68 180.0(6) . .
C66 C67 C68 N4 0.0 . .
C64 N4 C68 C67 0.0 . .
N5 C69 C70 C71 -1.6(17) . .
C69 C70 C71 C72 0.2(14) . .
C69 C70 C71 C66 179.2(8) . .
C65 C66 C71 C70 -149.7(7) . .
C67 C66 C71 C70 30.3(10) . .
C65 C66 C71 C72 29.4(9) . .
C67 C66 C71 C72 -150.6(7) . .
C70 C71 C72 C73 2.5(14) . .
C66 C71 C72 C73 -176.5(8) . .
C71 C72 C73 N5 -4.0(14) . .
C78 N6 C74 C75 0.0 . .
N6 C74 C75 C76 0.0 . .
C74 C75 C76 C77 0.0 . .
C74 C75 C76 C81 165.6(9) . .
C75 C76 C77 C78 0.0 . .
C81 C76 C77 C78 -167.3(8) . .
C76 C77 C78 N6 0.0 . .
C74 N6 C78 C77 0.0 . .
C83 N7 C79 C80 0.0 . .
N7 C79 C80 C81 0.0 . .
C79 C80 C81 C82 0.0 . .
C79 C80 C81 C76 178.4(8) . .
C75 C76 C81 C82 -133.0(7) . .
C77 C76 C81 C82 33.4(9) . .
C75 C76 C81 C80 48.7(9) . .
C77 C76 C81 C80 -144.8(5) . .
C80 C81 C82 C83 0.0 . .
C76 C81 C82 C83 -178.2(9) . .
C81 C82 C83 N7 0.0 . .
C79 N7 C83 C82 0.0 . .
C89 C84 C85 C86 -0.7(15) . .
C84 C85 C86 C87 1.3(15) . .
C85 C86 C87 C88 -1.3(15) . .
C86 C87 C88 C89 0.7(15) . .
C85 C84 C89 C88 0.1(13) . .
C87 C88 C89 C84 -0.1(14) . .
C52 C53 N1 C49 0.6(10) . .
C52 C53 N1 Th1 -179.0(5) . .
C50 C49 N1 C53 0.3(10) . .
C50 C49 N1 Th1 179.9(5) . .
C55 C54 N2 C58 2.6(11) . .
C55 C54 N2 Th1 -177.1(6) . .
C57 C58 N2 C54 -3.3(13) . .
C57 C58 N2 Th1 176.4(7) . .
C62 C63 N3 C59 -0.4(10) . .
C62 C63 N3 Th1 -178.5(6) . .
C60 C59 N3 C63 0.3(9) . .
C60 C59 N3 Th1 178.3(5) . .
C70 C69 N5 C73 0.2(17) . .
C72 C73 N5 C69 2.6(14) . .
C2 C1 O1 Th1 -138(3) . .
C6 C1 O1 Th1 43(3) . .
C30 C25 O2 Th1 40(3) . .
C26 C25 O2 Th1 -139(3) . .
C1 O1 Th1 O2 -107(4) . .
C1 O1 Th1 N2 -92(3) . .
C1 O1 Th1 N3 58(3) . .
C1 O1 Th1 N1 118(3) . .
C1 O1 Th1 Cl1 -12(3) . .
C1 O1 Th1 Cl2 -172(3) . .
C25 O2 Th1 O1 -77(5) . .
C25 O2 Th1 N2 -93(3) . .
C25 O2 Th1 N3 118(3) . .
C25 O2 Th1 N1 59(3) . .
C25 O2 Th1 Cl1 -172(3) . .
C25 O2 Th1 Cl2 -13(3) . .
C54 N2 Th1 O1 115.9(6) . .
C58 N2 Th1 O1 -63.7(6) . .
C54 N2 Th1 O2 -64.7(6) . .
C58 N2 Th1 O2 115.7(6) . .
C54 N2 Th1 N3 50.9(7) . .
C58 N2 Th1 N3 -128.8(6) . .
C54 N2 Th1 N1 -129.8(5) . .
C58 N2 Th1 N1 50.6(7) . .
C54 N2 Th1 Cl1 20.5(5) . .
C58 N2 Th1 Cl1 -159.1(6) . .
C54 N2 Th1 Cl2 -157.4(6) . .
C58 N2 Th1 Cl2 23.0(6) . .
C63 N3 Th1 O1 27.5(5) . .
C59 N3 Th1 O1 -150.4(5) . .
C63 N3 Th1 O2 -153.1(5) . .
C59 N3 Th1 O2 29.0(5) . .
C63 N3 Th1 N2 95.2(5) . .
C59 N3 Th1 N2 -82.7(5) . .
C63 N3 Th1 N1 -84.4(5) . .
C59 N3 Th1 N1 97.7(4) . .
C63 N3 Th1 Cl1 126.7(5) . .
C59 N3 Th1 Cl1 -51.3(4) . .
C63 N3 Th1 Cl2 -48.5(5) . .
C59 N3 Th1 Cl2 133.6(4) . .
C53 N1 Th1 O1 23.8(5) . .
C49 N1 Th1 O1 -155.8(4) . .
C53 N1 Th1 O2 -154.6(5) . .
C49 N1 Th1 O2 25.8(4) . .
C53 N1 Th1 N2 -86.3(6) . .
C49 N1 Th1 N2 94.1(5) . .
C53 N1 Th1 N3 93.3(5) . .
C49 N1 Th1 N3 -86.3(5) . .
C53 N1 Th1 Cl1 131.2(5) . .
C49 N1 Th1 Cl1 -48.4(5) . .
C53 N1 Th1 Cl2 -57.7(5) . .
C49 N1 Th1 Cl2 122.7(5) . .
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 0.000 0.500 291 49 ' '
2 0.499 0.038 0.393 11 2 ' '
3 0.500 0.962 0.607 11 2 ' '
