#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:15:38 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706029.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_7706029
loop_
_publ_author_name
'Yang, Yanqiu'
'Lv, Lina'
'Liu, Yunnu'
'Chen, Baihua'
'Liu, Jun'
'Li, Xingliang'
'Luo, Shunzhong'
_publ_section_title
;
 Complexes of Th(IV) with neutral O-N-N-O hybrid ligands: a thermodynamic
 and crystallographic study.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              705
_journal_page_last               714
_journal_paper_doi               10.1039/d0dt03479g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C40 H44 Cl4 N8 O22 Th'
_chemical_formula_weight         1362.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-20 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4288(10)
_cell_length_b                   13.2281(5)
_cell_length_c                   33.7824(13)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.50
_cell_volume                     10455.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            38312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    3.143
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+45.2796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7589
_reflns_number_total             9172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03479g1.cif
_cod_data_source_block           Th_TMPhenDA
_cod_depositor_comments
'Adding full bibliography for 7706028--7706029.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706029
_shelx_shelxl_version_number     2018/3
_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   0.704
_shelx_estimated_absorpt_t_max   0.787
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4556(5) 0.7481(10) 0.6366(4) 0.151(5) Uani 1 1 d . . . . .
H1A H 0.473787 0.685575 0.630212 0.226 Uiso 1 1 calc R U . . .
H1B H 0.474668 0.777120 0.659708 0.226 Uiso 1 1 calc R U . . .
H1C H 0.457658 0.794102 0.614696 0.226 Uiso 1 1 calc R U . . .
C2 C 0.3544(5) 0.8176(8) 0.6384(4) 0.148(5) Uani 1 1 d . . . . .
H2A H 0.368140 0.873619 0.654179 0.222 Uiso 1 1 calc R U . . .
H2B H 0.317050 0.798553 0.646183 0.222 Uiso 1 1 calc R U . . .
H2C H 0.352227 0.836669 0.610904 0.222 Uiso 1 1 calc R U . . .
C3 C 0.3714(4) 0.6385(7) 0.6533(2) 0.084(2) Uani 1 1 d . . . . .
C4 C 0.4057(3) 0.5508(7) 0.6673(2) 0.080(2) Uani 1 1 d . . . . .
C5 C 0.4606(4) 0.5525(8) 0.6869(2) 0.092(3) Uani 1 1 d . . . . .
H5 H 0.478411 0.614077 0.692403 0.110 Uiso 1 1 calc R U . . .
C6 C 0.4869(4) 0.4672(10) 0.6973(2) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.523802 0.468848 0.708814 0.118 Uiso 1 1 calc R U . . .
C7 C 0.4595(4) 0.3765(9) 0.6912(2) 0.088(3) Uani 1 1 d . . . . .
C8 C 0.4832(5) 0.2797(11) 0.7016(3) 0.120(4) Uani 1 1 d . . . . .
H8 H 0.521227 0.275847 0.710900 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4530(5) 0.1961(10) 0.6983(3) 0.111(4) Uani 1 1 d . . . . .
H9 H 0.470811 0.135300 0.705271 0.133 Uiso 1 1 calc R U . . .
C10 C 0.3923(5) 0.1936(8) 0.6841(3) 0.095(3) Uani 1 1 d . . . . .
C11 C 0.3585(6) 0.1124(9) 0.6805(3) 0.118(4) Uani 1 1 d . . . . .
H11 H 0.374300 0.049452 0.686596 0.142 Uiso 1 1 calc R U . . .
C12 C 0.3027(5) 0.1167(7) 0.6684(3) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.280297 0.058748 0.666548 0.129 Uiso 1 1 calc R U . . .
C13 C 0.2796(4) 0.2137(6) 0.6586(2) 0.080(2) Uani 1 1 d . . . . .
C14 C 0.2199(4) 0.2388(6) 0.6463(2) 0.076(2) Uani 1 1 d . . . . .
C15 C 0.1189(4) 0.2184(8) 0.6359(3) 0.119(4) Uani 1 1 d . . . . .
H15A H 0.103032 0.260354 0.655688 0.178 Uiso 1 1 calc R U . . .
H15B H 0.094273 0.161535 0.630480 0.178 Uiso 1 1 calc R U . . .
H15C H 0.122533 0.256771 0.612029 0.178 Uiso 1 1 calc R U . . .
C16 C 0.1767(6) 0.0801(10) 0.6674(5) 0.182(7) Uani 1 1 d . . . . .
H16A H 0.203391 0.078869 0.689971 0.273 Uiso 1 1 calc R U . . .
H16B H 0.188540 0.032741 0.647937 0.273 Uiso 1 1 calc R U . . .
H16C H 0.139406 0.062065 0.675525 0.273 Uiso 1 1 calc R U . . .
C17 C 0.4026(3) 0.3783(7) 0.6748(2) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.3690(3) 0.2871(6) 0.6720(2) 0.071(2) Uani 1 1 d . . . . .
C19 C 0.4250(4) 0.3365(8) 0.5028(3) 0.112(3) Uani 1 1 d . . . . .
H19A H 0.400516 0.373286 0.484266 0.168 Uiso 1 1 calc R U . . .
H19B H 0.432380 0.270562 0.492400 0.168 Uiso 1 1 calc R U . . .
H19C H 0.460436 0.372252 0.507227 0.168 Uiso 1 1 calc R U . . .
C20 C 0.4003(4) 0.2256(7) 0.5573(3) 0.104(3) Uani 1 1 d . . . . .
H20A H 0.438671 0.212493 0.567260 0.156 Uiso 1 1 calc R U . . .
H20B H 0.389498 0.177027 0.537159 0.156 Uiso 1 1 calc R U . . .
H20C H 0.374787 0.220607 0.578554 0.156 Uiso 1 1 calc R U . . .
C21 C 0.3676(3) 0.5047(6) 0.54741(19) 0.0633(17) Uani 1 1 d . . . . .
C22 C 0.4066(3) 0.5583(7) 0.5248(2) 0.079(2) Uani 1 1 d . . . . .
H22 H 0.438419 0.525667 0.515539 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3973(4) 0.6576(7) 0.5165(2) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.423364 0.692930 0.501915 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3497(3) 0.7067(7) 0.5294(2) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.3354(4) 0.8083(7) 0.5205(3) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.359588 0.846197 0.505409 0.111 Uiso 1 1 calc R U . . .
C26 C 0.2881(4) 0.8514(7) 0.5333(3) 0.095(3) Uani 1 1 d . . . . .
H26 H 0.279460 0.917903 0.526413 0.114 Uiso 1 1 calc R U . . .
C27 C 0.2503(4) 0.7947(6) 0.5577(2) 0.077(2) Uani 1 1 d . . . . .
C28 C 0.2003(4) 0.8346(7) 0.5732(3) 0.088(2) Uani 1 1 d . . . . .
H28 H 0.190029 0.901239 0.567683 0.105 Uiso 1 1 calc R U . . .
C29 C 0.1672(3) 0.7777(6) 0.5958(2) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.134793 0.805058 0.606459 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1823(3) 0.6769(5) 0.6030(2) 0.0600(17) Uani 1 1 d . . . . .
C31 C 0.0737(4) 0.5264(7) 0.6575(4) 0.115(4) Uani 1 1 d . . . . .
H31A H 0.098294 0.468277 0.659191 0.172 Uiso 1 1 calc R U . . .
H31B H 0.036443 0.506514 0.647211 0.172 Uiso 1 1 calc R U . . .
H31C H 0.070870 0.555031 0.683459 0.172 Uiso 1 1 calc R U . . .
C32 C 0.0563(3) 0.6717(8) 0.6117(3) 0.112(3) Uani 1 1 d . . . . .
H32A H 0.055957 0.733945 0.626274 0.168 Uiso 1 1 calc R U . . .
H32B H 0.018844 0.642100 0.610793 0.168 Uiso 1 1 calc R U . . .
H32C H 0.067178 0.684950 0.585153 0.168 Uiso 1 1 calc R U . . .
C33 C 0.2636(3) 0.6928(5) 0.5680(2) 0.0626(17) Uani 1 1 d . . . . .
C34 C 0.3141(3) 0.6505(5) 0.55355(19) 0.0611(17) Uani 1 1 d . . . . .
C35 C 0.1632(5) 0.4279(9) 0.5479(3) 0.130 Uani 1 1 d . . . . .
H35A H 0.147069 0.361522 0.550027 0.195 Uiso 1 1 calc R U . . .
H35B H 0.159594 0.449949 0.520833 0.195 Uiso 1 1 calc R U . . .
H35C H 0.143328 0.474016 0.564256 0.195 Uiso 1 1 calc R U . . .
C36 C 0.3694(3) 0.3955(5) 0.55890(19) 0.0612(17) Uani 1 1 d . . . . .
C37 C 0.1529(3) 0.5997(6) 0.6268(2) 0.0657(18) Uani 1 1 d . . . . .
C38 C 0.2403(7) 0.5288(10) 0.7240(4) 0.170(5) Uani 1 1 d . U . . .
H38A H 0.199655 0.519290 0.721664 0.255 Uiso 1 1 calc R U . . .
H38B H 0.249228 0.597911 0.718282 0.255 Uiso 1 1 calc R U . . .
H38C H 0.254157 0.512699 0.750532 0.255 Uiso 1 1 calc DR U . . .
Cl1 Cl 0.33259(11) 0.31546(19) 0.78215(7) 0.0925(6) Uani 1 1 d . . . . .
Cl2 Cl 0.52932(8) 0.46256(16) 0.59174(6) 0.0766(5) Uani 1 1 d . . . . .
Cl3 Cl 0.26837(14) 0.3725(2) 0.45330(8) 0.1109(8) Uani 1 1 d D . . . .
N1 N 0.3949(4) 0.7289(6) 0.6444(2) 0.103(2) Uani 1 1 d . . . . .
N2 N 0.3775(2) 0.4649(5) 0.66272(16) 0.0692(16) Uani 1 1 d . . . . .
N3 N 0.3131(3) 0.2950(5) 0.65967(15) 0.0639(15) Uani 1 1 d . . . . .
N4 N 0.1749(4) 0.1828(6) 0.6502(2) 0.102(2) Uani 1 1 d . . . . .
N5 N 0.3970(2) 0.3264(5) 0.54056(18) 0.0727(17) Uani 1 1 d . . . . .
N6 N 0.3242(2) 0.5526(4) 0.56346(15) 0.0570(13) Uani 1 1 d . . . . .
N7 N 0.2310(2) 0.6375(4) 0.59032(16) 0.0575(13) Uani 1 1 d . . . . .
N8 N 0.0975(3) 0.6016(5) 0.6312(2) 0.0838(19) Uani 1 1 d . . . . .
O1 O 0.3188(2) 0.6238(4) 0.64788(14) 0.0725(13) Uani 1 1 d . . . . .
O2 O 0.2121(2) 0.3259(4) 0.63154(17) 0.0787(14) Uani 1 1 d . . . . .
O3 O 0.3411(2) 0.3734(3) 0.58843(13) 0.0640(12) Uani 1 1 d . . . . .
O4 O 0.1841(2) 0.5324(4) 0.64299(16) 0.0784(14) Uani 1 1 d . . . . .
O5 O 0.2653(3) 0.4680(4) 0.69834(15) 0.0890(17) Uani 1 1 d . U . . .
H5A H 0.250116 0.411024 0.702694 0.107 Uiso 1 1 d DR U . . .
O6 O 0.2216(2) 0.4251(4) 0.56064(15) 0.0803(14) Uani 1 1 d . . . . .
H6A H 0.237240 0.462959 0.543980 0.096 Uiso 1 1 d R U . . .
O7 O 0.3647(4) 0.3979(7) 0.7687(3) 0.161(3) Uani 1 1 d . . . . .
O8 O 0.3671(5) 0.2391(8) 0.7947(4) 0.216(5) Uani 1 1 d . . . . .
O9 O 0.2972(4) 0.3479(8) 0.8118(2) 0.169(4) Uani 1 1 d . . . . .
O10 O 0.2969(4) 0.2829(7) 0.7502(2) 0.154(3) Uani 1 1 d . . . . .
O11 O 0.5695(3) 0.4489(6) 0.6241(2) 0.115(2) Uani 1 1 d . . . . .
O12 O 0.5233(5) 0.5630(7) 0.5837(4) 0.207(5) Uani 1 1 d . . . . .
O13 O 0.5448(4) 0.4115(9) 0.5592(2) 0.189(5) Uani 1 1 d . . . . .
O14 O 0.4754(3) 0.4346(9) 0.6017(2) 0.173(4) Uani 1 1 d . . . . .
O15 O 0.2815(4) 0.4298(5) 0.48592(19) 0.140(3) Uani 1 1 d D . . . .
O16 O 0.2331(6) 0.2964(9) 0.4614(4) 0.329(10) Uani 1 1 d D . . . .
O17 O 0.2439(7) 0.4244(8) 0.4231(3) 0.267(8) Uani 1 1 d D . . . .
O18 O 0.3171(5) 0.3285(13) 0.4424(4) 0.318(8) Uani 1 1 d D U . . .
Th1 Th 0.27398(2) 0.46662(2) 0.62491(2) 0.05330(10) Uani 1 1 d . . . . .
Cl4 Cl 0.9967(5) 0.4441(8) 0.5382(4) 0.526(7) Uani 1 1 d D U . . .
O20 O 1.0312(11) 0.3664(17) 0.5682(8) 0.573(7) Uani 1 1 d D U . . .
O19 O 0.9436(10) 0.4888(18) 0.5598(8) 0.574(7) Uani 1 1 d D U . . .
O22 O 1.0402(10) 0.5293(16) 0.5262(9) 0.576(10) Uani 1 1 d D U . . .
O21 O 0.9756(13) 0.3785(18) 0.5001(7) 0.597 Uani 1 1 d D U . . .
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'
Cl Cl 0.1484 0.1585 '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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 N1 120.8(8) . . ?
O1 C3 C4 116.2(8) . . ?
N1 C3 C4 122.9(8) . . ?
N2 C4 C5 120.4(9) . . ?
N2 C4 C3 112.2(7) . . ?
C5 C4 C3 127.2(8) . . ?
C6 C5 C4 120.6(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.9(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C17 117.9(9) . . ?
C6 C7 C8 125.0(9) . . ?
C17 C7 C8 117.1(11) . . ?
C9 C8 C7 122.1(10) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 123.4(10) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C18 117.5(9) . . ?
C11 C10 C9 127.1(10) . . ?
C18 C10 C9 115.4(11) . . ?
C10 C11 C12 123.6(10) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 117.3(10) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
N3 C13 C12 120.4(9) . . ?
N3 C13 C14 112.0(7) . . ?
C12 C13 C14 127.6(9) . . ?
O2 C14 N4 117.1(8) . . ?
O2 C14 C13 115.6(8) . . ?
N4 C14 C13 127.3(8) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C7 121.4(9) . . ?
N2 C17 C18 117.8(6) . . ?
C7 C17 C18 120.8(8) . . ?
N3 C18 C10 120.8(9) . . ?
N3 C18 C17 118.1(6) . . ?
C10 C18 C17 121.0(8) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 120.6(7) . . ?
N6 C21 C36 111.3(6) . . ?
C22 C21 C36 128.0(7) . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C34 116.6(8) . . ?
C23 C24 C25 124.5(8) . . ?
C34 C24 C25 118.9(7) . . ?
C26 C25 C24 121.9(8) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.3(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C33 116.1(8) . . ?
C28 C27 C26 124.2(8) . . ?
C33 C27 C26 119.7(7) . . ?
C29 C28 C27 121.1(8) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N7 C30 C29 121.7(7) . . ?
N7 C30 C37 109.3(6) . . ?
C29 C30 C37 128.9(6) . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C34 119.8(6) . . ?
N7 C33 C27 122.5(6) . . ?
C34 C33 C27 117.7(7) . . ?
N6 C34 C24 123.0(6) . . ?
N6 C34 C33 115.5(6) . . ?
C24 C34 C33 121.5(7) . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 N5 120.8(7) . . ?
O3 C36 C21 114.9(6) . . ?
N5 C36 C21 124.3(7) . . ?
O4 C37 N8 121.1(8) . . ?
O4 C37 C30 116.4(6) . . ?
N8 C37 C30 122.4(7) . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 Cl1 O9 111.9(7) . . ?
O8 Cl1 O10 109.6(7) . . ?
O9 Cl1 O10 107.1(6) . . ?
O8 Cl1 O7 111.0(7) . . ?
O9 Cl1 O7 109.8(6) . . ?
O10 Cl1 O7 107.2(6) . . ?
O13 Cl2 O12 110.7(8) . . ?
O13 Cl2 O14 110.7(6) . . ?
O12 Cl2 O14 103.0(7) . . ?
O13 Cl2 O11 111.5(5) . . ?
O12 Cl2 O11 109.6(6) . . ?
O14 Cl2 O11 111.0(5) . . ?
O17 Cl3 O16 107.4(7) . . ?
O17 Cl3 O18 110.5(8) . . ?
O16 Cl3 O18 105.8(8) . . ?
O17 Cl3 O15 113.7(6) . . ?
O16 Cl3 O15 111.6(7) . . ?
O18 Cl3 O15 107.6(6) . . ?
C3 N1 C1 126.5(9) . . ?
C3 N1 C2 116.9(9) . . ?
C1 N1 C2 116.3(9) . . ?
C4 N2 C17 119.4(7) . . ?
C4 N2 Th1 118.9(5) . . ?
C17 N2 Th1 121.6(5) . . ?
C13 N3 C18 120.2(7) . . ?
C13 N3 Th1 118.9(5) . . ?
C18 N3 Th1 119.9(5) . . ?
C14 N4 C15 120.3(8) . . ?
C14 N4 C16 123.8(10) . . ?
C15 N4 C16 115.9(9) . . ?
C36 N5 C20 118.7(7) . . ?
C36 N5 C19 127.4(8) . . ?
C20 N5 C19 113.9(7) . . ?
C21 N6 C34 118.7(6) . . ?
C21 N6 Th1 119.0(5) . . ?
C34 N6 Th1 121.1(4) . . ?
C33 N7 C30 119.6(6) . . ?
C33 N7 Th1 119.5(4) . . ?
C30 N7 Th1 119.2(4) . . ?
C37 N8 C31 117.8(7) . . ?
C37 N8 C32 126.1(8) . . ?
C31 N8 C32 116.1(7) . . ?
C3 O1 Th1 125.7(5) . . ?
C14 O2 Th1 132.3(5) . . ?
C36 O3 Th1 132.5(4) . . ?
C37 O4 Th1 130.2(5) . . ?
C38 O5 Th1 135.1(7) . . ?
C38 O5 H5A 102.6 . . ?
Th1 O5 H5A 102.8 . . ?
C35 O6 Th1 133.0(6) . . ?
C35 O6 H6A 103.1 . . ?
Th1 O6 H6A 103.7 . . ?
O2 Th1 O4 73.19(18) . . ?
O2 Th1 O3 93.78(17) . . ?
O4 Th1 O3 158.88(18) . . ?
O2 Th1 O1 153.19(18) . . ?
O4 Th1 O1 88.77(18) . . ?
O3 Th1 O1 108.65(17) . . ?
O2 Th1 O6 68.65(19) . . ?
O4 Th1 O6 84.44(18) . . ?
O3 Th1 O6 75.23(16) . . ?
O1 Th1 O6 130.36(18) . . ?
O2 Th1 O5 80.2(2) . . ?
O4 Th1 O5 67.94(18) . . ?
O3 Th1 O5 127.26(16) . . ?
O1 Th1 O5 74.58(19) . . ?
O6 Th1 O5 143.4(2) . . ?
O2 Th1 N2 119.29(19) . . ?
O4 Th1 N2 132.02(18) . . ?
O3 Th1 N2 68.76(16) . . ?
O1 Th1 N2 59.48(18) . . ?
O6 Th1 N2 143.38(17) . . ?
O5 Th1 N2 69.28(19) . . ?
O2 Th1 N6 134.20(17) . . ?
O4 Th1 N6 118.07(16) . . ?
O3 Th1 N6 59.62(16) . . ?
O1 Th1 N6 71.72(16) . . ?
O6 Th1 N6 68.72(17) . . ?
O5 Th1 N6 145.48(19) . . ?
N2 Th1 N6 87.11(17) . . ?
O2 Th1 N3 59.61(18) . . ?
O4 Th1 N3 118.67(18) . . ?
O3 Th1 N3 64.69(16) . . ?
O1 Th1 N3 116.70(18) . . ?
O6 Th1 N3 109.50(18) . . ?
O5 Th1 N3 67.50(17) . . ?
N2 Th1 N3 60.5(2) . . ?
N6 Th1 N3 122.67(16) . . ?
O2 Th1 N7 118.56(17) . . ?
O4 Th1 N7 59.60(17) . . ?
O3 Th1 N7 116.55(16) . . ?
O1 Th1 N7 64.57(16) . . ?
O6 Th1 N7 69.79(17) . . ?
O5 Th1 N7 111.92(17) . . ?
N2 Th1 N7 121.23(19) . . ?
N6 Th1 N7 58.91(16) . . ?
N3 Th1 N7 178.07(18) . . ?
O22 Cl4 O19 112.4(9) . . ?
O22 Cl4 O21 110.7(11) . . ?
O19 Cl4 O21 110.8(10) . . ?
O22 Cl4 O20 107.5(10) . . ?
O19 Cl4 O20 108.9(10) . . ?
O21 Cl4 O20 106.2(9) . . ?
O21 O22 Cl4 125(2) 5_766 . ?
O22 O21 Cl4 95.1(19) 5_766 . ?
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
C1 N1 1.482(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.516(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O1 1.251(9) . ?
C3 N1 1.356(11) . ?
C3 C4 1.476(12) . ?
C4 N2 1.321(10) . ?
C4 C5 1.413(11) . ?
C5 C6 1.324(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(13) . ?
C6 H6 0.9300 . ?
C7 C17 1.416(10) . ?
C7 C8 1.432(15) . ?
C8 C9 1.314(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.477(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.336(15) . ?
C10 C18 1.404(11) . ?
C11 C12 1.349(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.425(11) . ?
C12 H12 0.9300 . ?
C13 N3 1.329(10) . ?
C13 C14 1.476(11) . ?
C14 O2 1.265(9) . ?
C14 N4 1.302(10) . ?
C15 N4 1.451(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.477(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.341(9) . ?
C17 C18 1.441(11) . ?
C18 N3 1.358(9) . ?
C19 N5 1.470(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N5 1.449(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N6 1.337(8) . ?
C21 C22 1.412(11) . ?
C21 C36 1.496(10) . ?
C22 C23 1.358(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(11) . ?
C23 H23 0.9300 . ?
C24 C34 1.409(10) . ?
C24 C25 1.413(11) . ?
C25 C26 1.336(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.452(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(11) . ?
C27 C33 1.423(10) . ?
C28 C29 1.347(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(10) . ?
C29 H29 0.9300 . ?
C30 N7 1.344(8) . ?
C30 C37 1.490(10) . ?
C31 N8 1.464(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N8 1.470(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N7 1.323(9) . ?
C33 C34 1.417(9) . ?
C34 N6 1.356(8) . ?
C35 O6 1.413(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O3 1.260(8) . ?
C36 N5 1.295(8) . ?
C37 O4 1.258(8) . ?
C37 N8 1.315(8) . ?
C38 O5 1.340(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Cl1 O8 1.348(9) . ?
Cl1 O9 1.402(8) . ?
Cl1 O10 1.400(8) . ?
Cl1 O7 1.414(8) . ?
Cl2 O13 1.354(7) . ?
Cl2 O12 1.362(9) . ?
Cl2 O14 1.376(7) . ?
Cl2 O11 1.415(6) . ?
Cl3 O17 1.333(8) . ?
Cl3 O16 1.340(9) . ?
Cl3 O18 1.349(10) . ?
Cl3 O15 1.360(6) . ?
N2 Th1 2.681(6) . ?
N3 Th1 2.694(6) . ?
N6 Th1 2.692(6) . ?
N7 Th1 2.714(5) . ?
O1 Th1 2.438(5) . ?
O2 Th1 2.377(5) . ?
O3 Th1 2.392(4) . ?
O4 Th1 2.389(5) . ?
O5 Th1 2.500(5) . ?
O5 H5A 0.8499 . ?
O6 Th1 2.498(5) . ?
O6 H6A 0.8500 . ?
Cl4 O22 1.588(18) . ?
Cl4 O19 1.590(18) . ?
Cl4 O21 1.607(18) . ?
Cl4 O20 1.630(18) . ?
O22 O21 1.54(3) 5_766 ?
