#------------------------------------------------------------------------------
#$Date: 2021-09-08 05:07:07 +0300 (Wed, 08 Sep 2021) $
#$Revision: 269047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022437
loop_
_publ_author_name
'Kelley, Steven P.'
'Rungthanaphatsophon, Pokpong'
'Walensky, Justin R.'
_publ_section_title
;
 Crystal structure of [Th3(Cp*)3(O)(OH)3]2Cl2(N3)6: a discrete molecular
 capsule built from multinuclear organothorium cluster cations
;
_journal_coeditor_code           ZL5025
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989021008914
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Th6 (C10 H15)6 Cl2 (N3)6 (O H)6 O2], 0.56C4 H10 O, 1.44C4 H8 O'
_chemical_formula_moiety
'C60 H96 Cl2 N18 O8 Th6, 0.56(C4 H10 O), 1.44(C4 H8 O)'
_chemical_formula_sum            'C68 H113.12 Cl2 N18 O10 Th6'
_chemical_formula_weight         2804.00
_chemical_name_systematic
;Hexa-μ₂-azido-di-μ₃-chlorido-hexa-μ₂-hydroxido-di-μ₃-oxido-hexakis(pentamethylcyclopentadienyl)hexathorium--diethyl
ether--tetrahydrofuran (1/0.56/1.44)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 121.867(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6783(14)
_cell_length_b                   17.2647(14)
_cell_length_c                   16.383(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.36
_cell_volume                     4246.6(7)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64622
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    10.591
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(AXScale; Bruker, 2017)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.139
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0229P)²+34.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                4393
_reflns_number_total             5050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl5025sup1.cif
_cod_data_source_block           I
_cod_database_code               2022437
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th Th1 0.68056(2) 0.60822(2) 0.69358(2) 0.01292(5) Uani d 1 . .
Th Th2 0.53556(2) 0.500000 0.75710(2) 0.01168(6) Uani d 1 . .
Cl Cl1 0.73648(11) 0.500000 0.86411(11) 0.0174(3) Uani d 1 . .
O O1 0.5917(3) 0.500000 0.6566(3) 0.0147(9) Uani d 1 . .
O O2 0.7638(3) 0.500000 0.6957(3) 0.0169(10) Uani d 1 . .
H H2 0.809(3) 0.500000 0.691(6) 0.025 Uiso d 1 . .
O O3 0.5971(2) 0.62494(18) 0.7689(2) 0.0168(7) Uani d 1 . .
H H3 0.563(6) 0.663(4) 0.748(7) 0.025 Uiso d 0.5 . .
N N1 0.4076(3) 0.5858(3) 0.6357(3) 0.0233(9) Uani d 1 . .
N N2 0.3749(3) 0.5981(2) 0.5529(3) 0.0153(8) Uani d 1 . .
N N3 0.3402(3) 0.6128(2) 0.4715(3) 0.0228(9) Uani d 1 . .
N N4 0.5440(3) 0.6925(2) 0.5842(3) 0.0198(9) Uani d 1 . .
N N5 0.500000 0.6919(3) 0.500000 0.0168(12) Uani d 1 . .
C C1 0.8493(3) 0.6738(3) 0.8077(4) 0.0204(10) Uani d 1 . .
C C2 0.8168(3) 0.7073(3) 0.7160(3) 0.0211(11) Uani d 1 . .
C C3 0.7461(4) 0.7577(3) 0.6962(4) 0.0236(11) Uani d 1 . .
C C4 0.7349(3) 0.7564(3) 0.7756(3) 0.0208(10) Uani d 1 . .
C C5 0.7987(3) 0.7044(3) 0.8442(3) 0.0187(10) Uani d 1 . .
C C6 0.9278(4) 0.6209(3) 0.8601(4) 0.0307(13) Uani d 1 . .
H H6A 0.918535 0.585471 0.900768 0.046 Uiso calc 1 . .
H H6B 0.981731 0.651592 0.900265 0.046 Uiso calc 1 . .
H H6C 0.934610 0.590903 0.813530 0.046 Uiso calc 1 . .
C C7 0.8561(4) 0.6980(4) 0.6544(4) 0.0332(14) Uani d 1 . .
H H7A 0.884053 0.646886 0.665711 0.050 Uiso calc 1 . .
H H7B 0.901031 0.738296 0.670865 0.050 Uiso calc 1 . .
H H7C 0.808905 0.702819 0.586503 0.050 Uiso calc 1 . .
C C8 0.6968(4) 0.8088(3) 0.6087(4) 0.0314(13) Uani d 1 . .
H H8A 0.675395 0.777497 0.550602 0.047 Uiso calc 1 . .
H H8B 0.736905 0.849200 0.611231 0.047 Uiso calc 1 . .
H H8C 0.645907 0.832931 0.607281 0.047 Uiso calc 1 . .
C C9 0.6695(4) 0.8042(3) 0.7866(4) 0.0276(12) Uani d 1 . .
H H9A 0.611609 0.803876 0.726080 0.041 Uiso calc 1 . .
H H9B 0.691318 0.857577 0.803166 0.041 Uiso calc 1 . .
H H9C 0.663160 0.782241 0.837851 0.041 Uiso calc 1 . .
C C10 0.8162(4) 0.6901(3) 0.9437(4) 0.0260(12) Uani d 1 . .
H H10A 0.762198 0.701260 0.944310 0.039 Uiso calc 1 . .
H H10B 0.864643 0.723791 0.989868 0.039 Uiso calc 1 . .
H H10C 0.833217 0.635783 0.961429 0.039 Uiso calc 1 . .
C C11 0.4835(3) 0.4335(3) 0.8752(3) 0.0154(9) Uani d 1 . .
C C12 0.4289(4) 0.500000 0.8363(5) 0.0171(14) Uani d 1 . .
C C13 0.5718(3) 0.4589(3) 0.9384(3) 0.0154(9) Uani d 1 . .
C C14 0.4549(4) 0.3503(3) 0.8574(4) 0.0260(12) Uani d 1 . .
H H14A 0.395664 0.346319 0.798828 0.039 Uiso calc 1 . .
H H14B 0.452683 0.330173 0.912070 0.039 Uiso calc 1 . .
H H14C 0.497535 0.319910 0.849670 0.039 Uiso calc 1 . .
C C15 0.3290(5) 0.500000 0.7689(5) 0.0279(17) Uani d 1 . .
H H15A 0.312567 0.464474 0.715426 0.042 Uiso calc 0.5 . .
H H15B 0.308772 0.552425 0.743913 0.042 Uiso calc 0.5 . .
H H15C 0.300794 0.483101 0.803799 0.042 Uiso calc 0.5 . .
C C16 0.6503(4) 0.4080(3) 0.9991(3) 0.0222(11) Uani d 1 . .
H H16A 0.705180 0.436174 1.017657 0.033 Uiso calc 1 . .
H H16B 0.646369 0.361634 0.962550 0.033 Uiso calc 1 . .
H H16C 0.650705 0.392683 1.056974 0.033 Uiso calc 1 . .
O O2S 0.962(2) 0.500000 0.674(2) 0.061(4) Uani d 0.280(11) A 2
C C5S 1.055(2) 0.500000 0.720(2) 0.065(5) Uani d 0.280(11) A 2
H H5SA 1.075920 0.546619 0.701666 0.078 Uiso calc 0.140(5) A 2
H H5SB 1.075920 0.453381 0.701666 0.078 Uiso calc 0.140(5) A 2
C C6S 1.091(3) 0.500000 0.828(3) 0.064(6) Uani d 0.280(11) A 2
H H6SA 1.156583 0.500000 0.864533 0.097 Uiso calc 0.280(11) A 2
H H6SB 1.070092 0.546347 0.844821 0.097 Uiso calc 0.140(5) A 2
H H6SC 1.070092 0.453653 0.844821 0.097 Uiso calc 0.140(5) A 2
C C7S 0.923(2) 0.500000 0.573(2) 0.058(4) Uani d 0.280(11) A 2
H H7SA 0.942803 0.453573 0.554259 0.069 Uiso calc 0.140(5) A 2
H H7SB 0.942803 0.546427 0.554259 0.069 Uiso calc 0.140(5) A 2
C C8S 0.822(2) 0.500000 0.522(3) 0.054(4) Uani d 0.280(11) A 2
H H8SA 0.795779 0.500000 0.452448 0.081 Uiso calc 0.280(11) A 2
H H8SB 0.802133 0.453653 0.540462 0.081 Uiso calc 0.140(5) A 2
H H8SC 0.802133 0.546347 0.540462 0.081 Uiso calc 0.140(5) A 2
O O1S 0.8969(7) 0.500000 0.6553(7) 0.050(2) Uani d 0.360(5) A -1
C C1S 0.8526(10) 0.500000 0.5515(11) 0.055(3) Uani d 0.360(5) A -1
H H1SA 0.805267 0.539887 0.523128 0.066 Uiso calc 0.360(5) A -1
H H1SB 0.825386 0.448814 0.525057 0.066 Uiso calc 0.360(5) A -1
C C2S 0.9243(12) 0.5179(12) 0.5292(15) 0.066(4) Uani d 0.360(5) A -1
H H2SA 0.934339 0.574303 0.528668 0.079 Uiso calc 0.360(5) A -1
H H2SB 0.910796 0.494664 0.467676 0.079 Uiso calc 0.360(5) A -1
C C3S 1.0042(13) 0.4768(12) 0.6179(14) 0.067(4) Uani d 0.360(5) A -1
H H3SA 0.998454 0.419714 0.613336 0.080 Uiso calc 0.360(5) A -1
H H3SB 1.062238 0.492263 0.627273 0.080 Uiso calc 0.360(5) A -1
C C4S 0.9910(10) 0.510(2) 0.6976(15) 0.061(3) Uani d 0.360(5) A -1
H H4SA 1.025462 0.480111 0.758113 0.073 Uiso calc 0.360(5) A -1
H H4SB 1.008272 0.565129 0.710357 0.073 Uiso calc 0.360(5) A -1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Th1 Cl1 . . 65.94(10) ?
O1 Th1 O2 . . 72.32(13) ?
O1 Th1 O3 . . 73.33(13) ?
O1 Th1 N3 . 2_656 92.85(14) ?
O1 Th1 N4 . . 90.95(13) ?
O1 Th1 C1 . . 147.52(14) ?
O1 Th1 C2 . . 160.60(14) ?
O1 Th1 C3 . . 164.27(14) ?
O1 Th1 C4 . . 151.16(15) ?
O1 Th1 C5 . . 143.48(14) ?
O2 Th1 Cl1 . . 66.77(11) ?
O2 Th1 O3 . . 129.52(12) ?
O2 Th1 N3 . 2_656 77.23(15) ?
O2 Th1 N4 . . 143.70(14) ?
O2 Th1 C1 . . 82.76(14) ?
O2 Th1 C2 . . 89.72(14) ?
O2 Th1 C3 . . 118.37(14) ?
O2 Th1 C4 . . 131.14(14) ?
O2 Th1 C5 . . 106.72(15) ?
O3 Th1 Cl1 . . 65.92(8) ?
O3 Th1 N3 . 2_656 140.13(13) ?
O3 Th1 N4 . . 71.49(12) ?
O3 Th1 C1 . . 109.77(13) ?
O3 Th1 C2 . . 125.35(13) ?
O3 Th1 C3 . . 104.02(14) ?
O3 Th1 C4 . . 77.98(13) ?
O3 Th1 C5 . . 81.33(13) ?
N3 Th1 Cl1 2_656 . 142.14(10) ?
N3 Th1 N4 2_656 . 71.56(13) ?
N3 Th1 C1 2_656 . 101.77(14) ?
N3 Th1 C2 2_656 . 75.63(14) ?
N3 Th1 C3 2_656 . 79.31(14) ?
N3 Th1 C4 2_656 . 107.60(14) ?
N3 Th1 C5 2_656 . 123.06(14) ?
N4 Th1 Cl1 . . 135.67(10) ?
N4 Th1 C1 . . 121.10(14) ?
N4 Th1 C2 . . 99.86(15) ?
N4 Th1 C3 . . 73.69(14) ?
N4 Th1 C4 . . 77.07(14) ?
N4 Th1 C5 . . 105.63(14) ?
C1 Th1 Cl1 . . 85.43(10) ?
C1 Th1 C2 . . 29.29(14) ?
C1 Th1 C3 . . 48.19(15) ?
C1 Th1 C4 . . 48.40(15) ?
C2 Th1 Cl1 . . 114.22(11) ?
C2 Th1 C3 . . 29.07(15) ?
C3 Th1 Cl1 . . 127.82(11) ?
C4 Th1 Cl1 . . 104.78(10) ?
C4 Th1 C2 . . 48.11(15) ?
C4 Th1 C3 . . 29.10(14) ?
C5 Th1 Cl1 . . 79.97(10) ?
C5 Th1 C1 . . 29.39(15) ?
C5 Th1 C2 . . 48.16(14) ?
C5 Th1 C3 . . 48.03(14) ?
C5 Th1 C4 . . 29.26(14) ?
O1 Th2 Cl1 . . 66.47(11) ?
O1 Th2 O3 . . 73.12(9) ?
O1 Th2 O3 . 6_565 73.12(9) ?
O1 Th2 N1 . . 88.99(13) ?
O1 Th2 N1 . 6_565 88.99(13) ?
O1 Th2 C11 . . 155.49(10) ?
O1 Th2 C11 . 6_565 155.49(10) ?
O1 Th2 C12 . . 166.28(18) ?
O1 Th2 C13 . 6_565 144.28(14) ?
O1 Th2 C13 . . 144.28(14) ?
O3 Th2 Cl1 . . 66.73(8) ?
O3 Th2 Cl1 6_565 . 66.73(8) ?
O3 Th2 O3 6_565 . 130.25(16) ?
O3 Th2 N1 6_565 6_565 73.53(13) ?
O3 Th2 N1 . 6_565 140.27(13) ?
O3 Th2 N1 . . 73.53(13) ?
O3 Th2 N1 6_565 . 140.27(13) ?
O3 Th2 C11 . . 128.42(12) ?
O3 Th2 C11 6_565 . 82.80(12) ?
O3 Th2 C11 . 6_565 82.80(12) ?
O3 Th2 C11 6_565 6_565 128.42(12) ?
O3 Th2 C12 . . 110.75(9) ?
O3 Th2 C12 6_565 . 110.75(9) ?
O3 Th2 C13 6_565 6_565 107.88(12) ?
O3 Th2 C13 . 6_565 81.05(12) ?
O3 Th2 C13 6_565 . 81.05(12) ?
O3 Th2 C13 . . 107.88(12) ?
N1 Th2 Cl1 . . 137.70(10) ?
N1 Th2 Cl1 6_565 . 137.70(10) ?
N1 Th2 N1 6_565 . 70.9(2) ?
N1 Th2 C11 . . 107.32(14) ?
N1 Th2 C11 6_565 6_565 107.32(14) ?
N1 Th2 C11 . 6_565 79.65(13) ?
N1 Th2 C11 6_565 . 79.65(13) ?
N1 Th2 C12 6_565 . 79.86(15) ?
N1 Th2 C12 . . 79.86(15) ?
N1 Th2 C13 6_565 . 107.11(14) ?
N1 Th2 C13 . . 126.15(13) ?
N1 Th2 C13 6_565 6_565 126.15(13) ?
N1 Th2 C13 . 6_565 107.11(13) ?
C11 Th2 Cl1 . . 108.35(10) ?
C11 Th2 Cl1 6_565 . 108.35(10) ?
C11 Th2 C11 . 6_565 48.60(19) ?
C11 Th2 C12 6_565 . 29.38(12) ?
C11 Th2 C12 . . 29.38(12) ?
C12 Th2 Cl1 . . 127.25(14) ?
C13 Th2 Cl1 6_565 . 80.94(10) ?
C13 Th2 Cl1 . . 80.94(10) ?
C13 Th2 C11 . . 29.39(13) ?
C13 Th2 C11 . 6_565 48.59(13) ?
C13 Th2 C11 6_565 . 48.59(13) ?
C13 Th2 C11 6_565 6_565 29.39(13) ?
C13 Th2 C12 6_565 . 48.39(16) ?
C13 Th2 C12 . . 48.39(16) ?
C13 Th2 C13 6_565 . 29.54(18) ?
Th1 Cl1 Th1 6_565 . 75.30(4) ?
Th2 Cl1 Th1 . 6_565 75.86(3) ?
Th2 Cl1 Th1 . . 75.86(3) ?
Th1 O1 Th1 . 6_565 108.19(18) ?
Th1 O1 Th2 6_565 . 107.42(12) ?
Th1 O1 Th2 . . 107.42(12) ?
Th1 O2 Th1 6_565 . 104.25(18) ?
Th1 O2 H2 . . 127.6(5) ?
Th1 O2 H2 6_565 . 127.6(5) ?
Th1 O3 H3 . . 113(8) ?
Th2 O3 Th1 . . 103.27(12) ?
Th2 O3 H3 . . 119(8) ?
N2 N1 Th2 . . 134.0(3) ?
N3 N2 N1 . . 176.9(5) ?
N2 N3 Th1 . 2_656 155.4(4) ?
N5 N4 Th1 . . 127.7(3) ?
N4 N5 N4 . 2_656 179.0(7) ?
C2 C1 Th1 . . 76.3(3) ?
C2 C1 C6 . . 126.2(5) ?
C5 C1 Th1 . . 75.2(3) ?
C5 C1 C2 . . 107.6(4) ?
C5 C1 C6 . . 126.0(5) ?
C6 C1 Th1 . . 118.4(3) ?
C1 C2 Th1 . . 74.4(3) ?
C1 C2 C7 . . 126.5(5) ?
C3 C2 Th1 . . 75.6(3) ?
C3 C2 C1 . . 107.9(4) ?
C3 C2 C7 . . 125.3(5) ?
C7 C2 Th1 . . 120.9(3) ?
C2 C3 Th1 . . 75.3(3) ?
C2 C3 C4 . . 108.4(4) ?
C2 C3 C8 . . 125.1(5) ?
C4 C3 Th1 . . 75.2(3) ?
C4 C3 C8 . . 126.3(5) ?
C8 C3 Th1 . . 119.6(3) ?
C3 C4 Th1 . . 75.7(3) ?
C3 C4 C9 . . 126.1(5) ?
C5 C4 Th1 . . 74.3(3) ?
C5 C4 C3 . . 107.5(4) ?
C5 C4 C9 . . 126.3(5) ?
C9 C4 Th1 . . 117.7(3) ?
C1 C5 Th1 . . 75.4(3) ?
C1 C5 C4 . . 108.5(4) ?
C1 C5 C10 . . 125.4(5) ?
C4 C5 Th1 . . 76.4(3) ?
C4 C5 C10 . . 125.8(5) ?
C10 C5 Th1 . . 119.2(3) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 Th2 . . 75.5(3) ?
C12 C11 C14 . . 127.5(5) ?
C13 C11 Th2 . . 74.9(2) ?
C13 C11 C12 . . 107.7(4) ?
C13 C11 C14 . . 124.7(4) ?
C14 C11 Th2 . . 117.4(3) ?
C11 C12 Th2 6_565 . 75.1(3) ?
C11 C12 Th2 . . 75.1(3) ?
C11 C12 C11 6_565 . 108.3(6) ?
C11 C12 C15 . . 125.8(3) ?
C11 C12 C15 6_565 . 125.8(3) ?
C15 C12 Th2 . . 118.5(4) ?
C11 C13 Th2 . . 75.7(3) ?
C11 C13 C13 . 6_565 108.1(3) ?
C11 C13 C16 . . 125.7(4) ?
C13 C13 Th2 6_565 . 75.23(9) ?
C13 C13 C16 6_565 . 126.1(3) ?
C16 C13 Th2 . . 118.1(3) ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . 6_565 109.5(13) ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
C12 C15 H15B . 6_565 109.5(5) ?
C12 C15 H15C . 6_565 109.5(9) ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15A . 6_565 77.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15B 6_565 6_565 109.5 ?
H15A C15 H15B . 6_565 34.6 ?
H15A C15 H15C . . 109.5 ?
H15A C15 H15C 6_565 6_565 109.5 ?
H15A C15 H15C . 6_565 134.9 ?
H15B C15 H15A . 6_565 34.6 ?
H15B C15 H15B . 6_565 134.9 ?
H15B C15 H15C . . 109.5 ?
H15B C15 H15C 6_565 6_565 109.5 ?
H15B C15 H15C . 6_565 77.5 ?
H15C C15 H15A . 6_565 134.9 ?
H15C C15 H15B . 6_565 77.5 ?
H15C C15 H15C . 6_565 34.6 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7S O2S C5S . . 109(3) ?
O2S C5S H5SA . . 110.7 ?
O2S C5S H5SB . . 110.7 ?
O2S C5S C6S . . 105(3) ?
H5SA C5S H5SB . . 108.8 ?
C6S C5S H5SA . . 110.7 ?
C6S C5S H5SB . . 110.7 ?
C5S C6S H6SA . . 109.5 ?
C5S C6S H6SB . . 109.5 ?
C5S C6S H6SC . . 109.5 ?
H6SA C6S H6SB . . 109.5 ?
H6SA C6S H6SC . . 109.5 ?
H6SB C6S H6SC . . 109.5 ?
O2S C7S H7SA . . 109.6 ?
O2S C7S H7SB . . 109.6 ?
O2S C7S C8S . . 110(3) ?
H7SA C7S H7SB . . 108.1 ?
C8S C7S H7SA . . 109.6 ?
C8S C7S H7SB . . 109.6 ?
C7S C8S H8SA . . 109.5 ?
C7S C8S H8SB . . 109.5 ?
C7S C8S H8SC . . 109.5 ?
H8SA C8S H8SB . . 109.5 ?
H8SA C8S H8SC . . 109.5 ?
H8SB C8S H8SC . . 109.5 ?
C4S O1S C1S . . 109.7(12) ?
O1S C1S H1SA . . 110.5 ?
O1S C1S H1SB . . 110.5 ?
O1S C1S C2S . . 106.2(13) ?
H1SA C1S H1SB . . 108.7 ?
C2S C1S H1SA . . 110.5 ?
C2S C1S H1SB . . 110.5 ?
C1S C2S H2SA . . 112.1 ?
C1S C2S H2SB . . 112.1 ?
C1S C2S C3S . . 98.2(15) ?
H2SA C2S H2SB . . 109.8 ?
C3S C2S H2SA . . 112.1 ?
C3S C2S H2SB . . 112.1 ?
C2S C3S H3SA . . 112.0 ?
C2S C3S H3SB . . 112.0 ?
C4S C3S C2S . . 98.7(16) ?
C4S C3S H3SA . . 112.0 ?
C4S C3S H3SB . . 112.0 ?
O1S C4S C3S . . 101.6(15) ?
O1S C4S H4SA . . 111.5 ?
O1S C4S H4SB . . 111.5 ?
C3S C4S H4SA . . 111.5 ?
C3S C4S H4SB . . 111.5 ?
H4SA C4S H4SB . . 109.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Th1 Cl1 . 3.0589(12) ?
Th1 O1 . 2.307(3) ?
Th1 O2 . 2.367(3) ?
Th1 O3 . 2.388(3) ?
Th1 N3 2_656 2.530(4) ?
Th1 N4 . 2.567(4) ?
Th1 C1 . 2.791(5) ?
Th1 C2 . 2.816(5) ?
Th1 C3 . 2.820(5) ?
Th1 C4 . 2.813(5) ?
Th1 C5 . 2.787(5) ?
Th2 Cl1 . 3.0190(17) ?
Th2 O1 . 2.329(4) ?
Th2 O3 . 2.378(3) ?
Th2 O3 6_565 2.378(3) ?
Th2 N1 . 2.553(4) ?
Th2 N1 6_565 2.553(4) ?
Th2 C11 . 2.791(4) ?
Th2 C11 6_565 2.791(4) ?
Th2 C12 . 2.796(6) ?
Th2 C13 6_565 2.780(4) ?
Th2 C13 . 2.780(4) ?
O2 H2 . 0.84(2) ?
O3 H3 . 0.84(2) ?
N1 N2 . 1.180(5) ?
N2 N3 . 1.165(5) ?
N4 N5 . 1.172(4) ?
C1 C2 . 1.418(7) ?
C1 C5 . 1.415(7) ?
C1 C6 . 1.497(7) ?
C2 C3 . 1.414(8) ?
C2 C7 . 1.505(7) ?
C3 C4 . 1.415(7) ?
C3 C8 . 1.508(7) ?
C4 C5 . 1.415(7) ?
C4 C9 . 1.507(7) ?
C5 C10 . 1.511(7) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.417(6) ?
C11 C13 . 1.413(7) ?
C11 C14 . 1.500(7) ?
C12 C15 . 1.510(10) ?
C13 C13 6_565 1.417(9) ?
C13 C16 . 1.493(7) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A 6_565 0.98(6) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15B 6_565 0.98(2) ?
C15 H15C . 0.9800 ?
C15 H15C 6_565 0.98(4) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O2S C5S . 1.415(19) ?
O2S C7S . 1.411(19) ?
C5S H5SA . 0.9900 ?
C5S H5SB . 0.9900 ?
C5S C6S . 1.542(19) ?
C6S H6SA . 0.9800 ?
C6S H6SB . 0.9800 ?
C6S H6SC . 0.9800 ?
C7S H7SA . 0.9900 ?
C7S H7SB . 0.9900 ?
C7S C8S . 1.523(19) ?
C8S H8SA . 0.9800 ?
C8S H8SB . 0.9800 ?
C8S H8SC . 0.9800 ?
O1S C1S . 1.448(15) ?
O1S C4S . 1.435(15) ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
C1S C2S . 1.525(16) ?
C2S H2SA . 0.9900 ?
C2S H2SB . 0.9900 ?
C2S C3S . 1.563(17) ?
C3S H3SA . 0.9900 ?
C3S H3SB . 0.9900 ?
C3S C4S . 1.551(17) ?
C4S H4SA . 0.9900 ?
C4S H4SB . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 O1S . 0.84(2) 1.93(3) 2.762(10) 170(8) yes

_cod_database_fobs_code 2022437
