# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uth6
_database_code_depnum_ccdc_archive 'CCDC 2499644'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Cl2 N8 O14 Th, C H2 Cl, 1[C2H4Cl2]'
_chemical_formula_sum            'C43 H46 Cl3 N8 O14 Th'
_chemical_formula_weight         1237.27
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1106(8)
_cell_length_b                   25.9428(18)
_cell_length_c                   16.7328(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.142(2)
_cell_angle_gamma                90
_cell_volume                     5190.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7815
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.674
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.6973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6508
_reflns_number_total             9142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.028
_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)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O2, N4, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C21(H21), C35(H35)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C29(H29A,H29B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C12(H12), C18(H18), C19(H19), C27(H27), C28(H28),
 C32(H32), C33(H33), C41(H41), C42(H42)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.23844(2) 0.47265(2) 0.73007(2) 0.01444(7) Uani 1 1 d . . . . .
Cl1 Cl 0.44462(13) 0.38396(6) 0.37489(9) 0.0263(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82107(13) 0.51518(6) 0.71443(11) 0.0343(5) Uani 1 1 d . . . . .
O1 O 0.1111(3) 0.45689(13) 0.6029(2) 0.0144(9) Uani 1 1 d . . . . .
O2 O 0.3733(3) 0.49302(14) 0.8512(2) 0.0179(9) Uani 1 1 d . . . . .
O3 O 0.2161(3) 0.37523(14) 0.6930(2) 0.0179(9) Uani 1 1 d . . . . .
O4 O 0.3798(3) 0.39787(14) 0.7550(2) 0.0187(10) Uani 1 1 d . . . . .
O5 O 0.3573(4) 0.32193(16) 0.6988(3) 0.0357(13) Uani 1 1 d . . . . .
O6 O 0.0576(3) 0.43121(14) 0.7587(2) 0.0178(10) Uani 1 1 d . . . . .
O7 O 0.2040(3) 0.41848(15) 0.8488(2) 0.0181(10) Uani 1 1 d . . . . .
O8 O 0.0447(3) 0.38295(17) 0.8624(3) 0.0307(12) Uani 1 1 d . . . . .
O9 O 0.0766(3) 0.53683(14) 0.7096(2) 0.0193(10) Uani 1 1 d . . . . .
O10 O 0.1476(3) 0.52328(16) 0.8345(2) 0.0222(10) Uani 1 1 d . . . . .
O11 O 0.0214(4) 0.58275(16) 0.8058(3) 0.0331(12) Uani 1 1 d . . . . .
O12 O 0.2981(3) 0.57052(15) 0.7439(2) 0.0191(10) Uani 1 1 d . . . . .
O13 O 0.2581(3) 0.54211(14) 0.6217(2) 0.0173(10) Uani 1 1 d . . . . .
O14 O 0.2895(3) 0.62391(15) 0.6413(2) 0.0247(11) Uani 1 1 d . . . . .
N1 N 0.3204(4) 0.44398(17) 0.5964(3) 0.0149(11) Uani 1 1 d . . . . .
N2 N 0.4558(4) 0.49062(17) 0.7186(3) 0.0162(12) Uani 1 1 d . . . . .
N3 N 0.0518(4) 0.39688(17) 0.5090(3) 0.0176(12) Uani 1 1 d . . . . .
N4 N 0.4874(4) 0.55557(18) 0.9078(3) 0.0214(12) Uani 1 1 d . . . . .
N5 N 0.3183(4) 0.3630(2) 0.7149(3) 0.0235(13) Uani 1 1 d . . . . .
N6 N 0.0989(4) 0.40979(19) 0.8251(3) 0.0232(13) Uani 1 1 d . . . . .
N7 N 0.0795(4) 0.54876(19) 0.7848(3) 0.0213(13) Uani 1 1 d . . . . .
N8 N 0.2818(4) 0.58122(19) 0.6689(3) 0.0198(12) Uani 1 1 d . . . . .
C1 C 0.1306(5) 0.4251(2) 0.5502(3) 0.0146(13) Uani 1 1 d . . . . .
C2 C 0.2511(5) 0.4231(2) 0.5352(4) 0.0145(13) Uani 1 1 d . . . . .
C3 C 0.2864(5) 0.4055(2) 0.4647(4) 0.0189(14) Uani 1 1 d . . . . .
H3 H 0.234466 0.392059 0.421140 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3990(5) 0.4081(2) 0.4603(4) 0.0172(14) Uani 1 1 d . . . . .
C5 C 0.4742(5) 0.4302(2) 0.5221(4) 0.0178(14) Uani 1 1 d . . . . .
C6 C 0.4302(5) 0.4486(2) 0.5899(3) 0.0123(13) Uani 1 1 d . . . . .
C7 C 0.5016(4) 0.4734(2) 0.6549(3) 0.0172(13) Uani 1 1 d . . . . .
C8 C 0.6160(5) 0.4796(2) 0.6500(4) 0.0176(14) Uani 1 1 d . . . . .
C9 C 0.6585(5) 0.4604(2) 0.5815(4) 0.0194(15) Uani 1 1 d . . . . .
H9 H 0.735648 0.464703 0.578539 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5929(5) 0.4366(2) 0.5209(4) 0.0215(15) Uani 1 1 d . . . . .
H10 H 0.624378 0.423625 0.476410 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6820(5) 0.5041(2) 0.7158(4) 0.0227(15) Uani 1 1 d . . . . .
C12 C 0.6352(5) 0.5199(2) 0.7823(4) 0.0204(15) Uani 1 1 d . . . . .
H12 H 0.679792 0.535927 0.827409 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5213(5) 0.5118(2) 0.7813(4) 0.0175(14) Uani 1 1 d . . . . .
C14 C 0.4574(5) 0.5211(2) 0.8509(3) 0.0192(14) Uani 1 1 d . . . . .
C15 C -0.0647(5) 0.4042(2) 0.5224(4) 0.0223(15) Uani 1 1 d . . . . .
H15A H -0.116034 0.397983 0.471092 0.027 Uiso 1 1 calc R U . . .
H15B H -0.074983 0.440226 0.539159 0.027 Uiso 1 1 calc R U . . .
C16 C -0.0942(5) 0.3673(2) 0.5879(4) 0.0318(17) Uani 1 1 d . . . . .
H16A H -0.086812 0.331545 0.570494 0.048 Uiso 1 1 calc R U . . .
H16B H -0.171347 0.373524 0.596300 0.048 Uiso 1 1 calc R U . . .
H16C H -0.043235 0.373255 0.638717 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0734(5) 0.3530(2) 0.4613(4) 0.0161(14) Uani 1 1 d . . . . .
C18 C 0.1314(5) 0.3113(2) 0.4998(4) 0.0212(15) Uani 1 1 d . . . . .
H18 H 0.154781 0.311377 0.556741 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1543(5) 0.2698(2) 0.4535(4) 0.0211(15) Uani 1 1 d . . . . .
H19 H 0.194597 0.241363 0.479353 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1203(5) 0.2684(2) 0.3704(4) 0.0178(14) Uani 1 1 d . . . . .
C21 C 0.1525(5) 0.2243(2) 0.3189(4) 0.0191(15) Uani 1 1 d . . . . .
H21 H 0.116205 0.230768 0.261801 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1116(5) 0.1716(2) 0.3441(4) 0.0228(16) Uani 1 1 d . . . . .
H22A H 0.144084 0.164579 0.401124 0.027 Uiso 1 1 calc R U . . .
H22B H 0.029194 0.172201 0.340027 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1455(5) 0.1290(2) 0.2902(4) 0.0296(17) Uani 1 1 d . . . . .
H23A H 0.122668 0.095279 0.309865 0.035 Uiso 1 1 calc R U . . .
H23B H 0.105503 0.133901 0.234308 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2708(5) 0.1285(2) 0.2889(4) 0.0274(17) Uani 1 1 d . . . . .
H24A H 0.310721 0.119322 0.343392 0.033 Uiso 1 1 calc R U . . .
H24B H 0.288271 0.101841 0.250403 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3114(5) 0.1806(2) 0.2642(4) 0.0270(16) Uani 1 1 d . . . . .
H25A H 0.277660 0.188221 0.207584 0.032 Uiso 1 1 calc R U . . .
H25B H 0.393707 0.179870 0.267125 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2795(5) 0.2228(2) 0.3198(4) 0.0221(15) Uani 1 1 d . . . . .
H26A H 0.304812 0.256584 0.302024 0.026 Uiso 1 1 calc R U . . .
H26B H 0.317855 0.216466 0.375697 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0623(5) 0.3105(2) 0.3347(4) 0.0227(15) Uani 1 1 d . . . . .
H27 H 0.039361 0.310599 0.277722 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0365(5) 0.3525(2) 0.3790(4) 0.0216(15) Uani 1 1 d . . . . .
H28 H -0.005843 0.380410 0.353314 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4165(5) 0.5637(2) 0.9714(4) 0.0291(17) Uani 1 1 d . . . . .
H29A H 0.464761 0.572541 1.023049 0.035 Uiso 1 1 calc R U . . .
H29B H 0.376788 0.531237 0.979744 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3321(6) 0.6060(2) 0.9493(4) 0.040(2) Uani 1 1 d . . . . .
H30A H 0.285014 0.597734 0.897655 0.059 Uiso 1 1 calc R U . . .
H30B H 0.371129 0.638660 0.944086 0.059 Uiso 1 1 calc R U . . .
H30C H 0.285131 0.609288 0.991617 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5757(5) 0.5933(2) 0.9060(4) 0.0220(15) Uani 1 1 d . . . . .
C32 C 0.5663(5) 0.6297(2) 0.8443(4) 0.0254(16) Uani 1 1 d . . . . .
H32 H 0.502355 0.630198 0.803214 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6512(5) 0.6649(2) 0.8435(4) 0.0296(17) Uani 1 1 d . . . . .
H33 H 0.644586 0.690015 0.801692 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7466(5) 0.6648(2) 0.9024(4) 0.0248(16) Uani 1 1 d . . . . .
C35 C 0.8372(5) 0.7041(2) 0.9009(4) 0.0234(15) Uani 1 1 d . . . . .
H35 H 0.831374 0.716836 0.843973 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8196(5) 0.7506(2) 0.9540(4) 0.0314(18) Uani 1 1 d . . . . .
H36A H 0.822928 0.739110 1.010783 0.038 Uiso 1 1 calc R U . . .
H36B H 0.744391 0.765345 0.935763 0.038 Uiso 1 1 calc R U . . .
C37 C 0.9086(5) 0.7926(2) 0.9503(4) 0.0365(19) Uani 1 1 d . . . . .
H37A H 0.899072 0.807147 0.894924 0.044 Uiso 1 1 calc R U . . .
H37B H 0.897455 0.820816 0.988033 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0270(5) 0.7715(2) 0.9724(4) 0.0292(17) Uani 1 1 d . . . . .
H38A H 1.040503 0.761338 1.030143 0.035 Uiso 1 1 calc R U . . .
H38B H 1.081680 0.798602 0.964328 0.035 Uiso 1 1 calc R U . . .
C39 C 1.0430(6) 0.7247(2) 0.9195(4) 0.0364(19) Uani 1 1 d . . . . .
H39A H 1.037793 0.735755 0.862458 0.044 Uiso 1 1 calc R U . . .
H39B H 1.118371 0.709939 0.936904 0.044 Uiso 1 1 calc R U . . .
C40 C 0.9551(5) 0.6836(2) 0.9258(4) 0.0338(18) Uani 1 1 d . . . . .
H40A H 0.967191 0.654117 0.890681 0.041 Uiso 1 1 calc R U . . .
H40B H 0.963679 0.670974 0.982287 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7512(5) 0.6295(2) 0.9653(4) 0.0256(16) Uani 1 1 d . . . . .
H41 H 0.813730 0.629785 1.007547 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6662(5) 0.5935(2) 0.9677(4) 0.0252(16) Uani 1 1 d . . . . .
H42 H 0.670426 0.569624 1.011066 0.030 Uiso 1 1 calc R U . . .
Cl3 Cl 0.84242(15) 0.47602(7) 0.93398(12) 0.0478(5) Uani 1 1 d . . . . .
C43 C 0.9502(5) 0.5155(2) 0.9872(4) 0.041(2) Uani 1 1 d . . . . .
H43A H 0.967994 0.543790 0.951565 0.049 Uiso 1 1 calc R U . . .
H43B H 0.924473 0.531006 1.035043 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.456(4) . ?
Th1 O2 2.450(4) . ?
Th1 O3 2.606(4) . ?
Th1 O4 2.577(4) . ?
Th1 O6 2.553(4) . ?
Th1 O7 2.522(4) . ?
Th1 O9 2.553(4) . ?
Th1 O10 2.569(4) . ?
Th1 O12 2.640(4) . ?
Th1 O13 2.594(4) . ?
Th1 N1 2.692(5) . ?
Th1 N2 2.710(4) . ?
Cl1 C4 1.729(6) . ?
Cl2 C11 1.712(6) . ?
O1 C1 1.258(6) . ?
O2 C14 1.253(6) . ?
O3 N5 1.274(6) . ?
O4 N5 1.291(6) . ?
O5 N5 1.212(6) . ?
O6 N6 1.271(6) . ?
O7 N6 1.291(6) . ?
O8 N6 1.199(6) . ?
O9 N7 1.291(6) . ?
O10 N7 1.261(6) . ?
O11 N7 1.214(6) . ?
O12 N8 1.271(6) . ?
O13 N8 1.289(6) . ?
O14 N8 1.209(6) . ?
N1 C2 1.332(7) . ?
N1 C6 1.357(7) . ?
N2 C7 1.353(7) . ?
N2 C13 1.329(7) . ?
N3 C1 1.309(7) . ?
N3 C15 1.475(7) . ?
N3 C17 1.438(7) . ?
N4 C14 1.315(7) . ?
N4 C29 1.485(7) . ?
N4 C31 1.454(7) . ?
C1 C2 1.519(7) . ?
C2 C3 1.393(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C4 C5 1.390(8) . ?
C5 C6 1.411(7) . ?
C5 C10 1.450(8) . ?
C6 C7 1.430(8) . ?
C7 C8 1.410(7) . ?
C8 C9 1.419(8) . ?
C8 C11 1.406(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.336(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(8) . ?
C13 C14 1.517(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.540(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(8) . ?
C17 C28 1.379(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C20 C21 1.520(7) . ?
C20 C27 1.382(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.534(7) . ?
C21 C26 1.537(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(8) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(8) . ?
C31 C42 1.381(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(8) . ?
C34 C35 1.503(8) . ?
C34 C41 1.390(8) . ?
C35 H35 1.0000 . ?
C35 C36 1.533(8) . ?
C35 C40 1.518(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.540(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.524(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C42 1.394(8) . ?
C42 H42 0.9500 . ?
Cl3 C43 1.782(7) . ?
C43 C43 1.457(12) 3_767 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O1 Th1 O3 66.74(12) . . ?
O1 Th1 O4 108.95(12) . . ?
O1 Th1 O6 69.69(12) . . ?
O1 Th1 O7 115.47(12) . . ?
O1 Th1 O9 68.24(12) . . ?
O1 Th1 O10 113.36(12) . . ?
O1 Th1 O12 111.22(12) . . ?
O1 Th1 O13 67.98(12) . . ?
O1 Th1 N1 59.86(13) . . ?
O1 Th1 N2 116.79(13) . . ?
O2 Th1 O1 175.61(12) . . ?
O2 Th1 O3 115.88(12) . . ?
O2 Th1 O4 71.95(13) . . ?
O2 Th1 O6 114.47(12) . . ?
O2 Th1 O7 68.91(12) . . ?
O2 Th1 O9 111.50(12) . . ?
O2 Th1 O10 68.15(12) . . ?
O2 Th1 O12 65.33(12) . . ?
O2 Th1 O13 107.78(12) . . ?
O2 Th1 N1 117.52(13) . . ?
O2 Th1 N2 59.64(13) . . ?
O3 Th1 O12 165.97(12) . . ?
O3 Th1 N1 64.66(12) . . ?
O3 Th1 N2 102.42(13) . . ?
O4 Th1 O3 49.43(12) . . ?
O4 Th1 O12 122.98(12) . . ?
O4 Th1 O13 120.27(12) . . ?
O4 Th1 N1 66.65(13) . . ?
O4 Th1 N2 60.89(13) . . ?
O6 Th1 O3 64.96(12) . . ?
O6 Th1 O4 102.71(12) . . ?
O6 Th1 O9 68.68(12) . . ?
O6 Th1 O10 67.34(12) . . ?
O6 Th1 O12 128.28(12) . . ?
O6 Th1 O13 126.91(12) . . ?
O6 Th1 N1 118.70(13) . . ?
O6 Th1 N2 163.31(13) . . ?
O7 Th1 O3 67.88(12) . . ?
O7 Th1 O4 68.99(12) . . ?
O7 Th1 O6 50.44(12) . . ?
O7 Th1 O9 104.44(12) . . ?
O7 Th1 O10 66.84(12) . . ?
O7 Th1 O12 122.94(12) . . ?
O7 Th1 O13 169.37(12) . . ?
O7 Th1 N1 129.02(13) . . ?
O7 Th1 N2 115.84(13) . . ?
O9 Th1 O3 123.52(12) . . ?
O9 Th1 O4 171.38(12) . . ?
O9 Th1 O10 49.84(12) . . ?
O9 Th1 O12 65.05(12) . . ?
O9 Th1 O13 66.86(12) . . ?
O9 Th1 N1 116.45(13) . . ?
O9 Th1 N2 127.73(13) . . ?
O10 Th1 O3 128.21(12) . . ?
O10 Th1 O4 128.30(13) . . ?
O10 Th1 O12 65.74(12) . . ?
O10 Th1 O13 102.52(12) . . ?
O10 Th1 N1 163.88(13) . . ?
O10 Th1 N2 119.08(13) . . ?
O12 Th1 N1 101.95(13) . . ?
O12 Th1 N2 65.50(13) . . ?
O13 Th1 O3 121.66(12) . . ?
O13 Th1 O12 48.63(12) . . ?
O13 Th1 N1 61.60(12) . . ?
O13 Th1 N2 68.46(13) . . ?
N1 Th1 N2 59.87(14) . . ?
C1 O1 Th1 123.7(4) . . ?
C14 O2 Th1 123.8(3) . . ?
N5 O3 Th1 96.6(3) . . ?
N5 O4 Th1 97.5(3) . . ?
N6 O6 Th1 96.8(3) . . ?
N6 O7 Th1 97.7(3) . . ?
N7 O9 Th1 97.1(3) . . ?
N7 O10 Th1 97.2(3) . . ?
N8 O12 Th1 97.2(3) . . ?
N8 O13 Th1 99.0(3) . . ?
C2 N1 Th1 118.8(3) . . ?
C2 N1 C6 118.7(5) . . ?
C6 N1 Th1 122.5(4) . . ?
C7 N2 Th1 121.6(4) . . ?
C13 N2 Th1 118.7(4) . . ?
C13 N2 C7 119.3(5) . . ?
C1 N3 C15 118.9(5) . . ?
C1 N3 C17 123.6(5) . . ?
C17 N3 C15 116.7(5) . . ?
C14 N4 C29 119.4(5) . . ?
C14 N4 C31 124.2(5) . . ?
C31 N4 C29 115.5(5) . . ?
O3 N5 Th1 58.7(3) . . ?
O3 N5 O4 115.4(5) . . ?
O4 N5 Th1 57.5(3) . . ?
O5 N5 Th1 169.9(4) . . ?
O5 N5 O3 123.4(5) . . ?
O5 N5 O4 121.2(5) . . ?
O6 N6 Th1 58.2(3) . . ?
O6 N6 O7 115.1(5) . . ?
O7 N6 Th1 56.9(3) . . ?
O8 N6 Th1 177.6(4) . . ?
O8 N6 O6 122.5(5) . . ?
O8 N6 O7 122.5(5) . . ?
O9 N7 Th1 57.6(3) . . ?
O10 N7 Th1 58.1(3) . . ?
O10 N7 O9 115.5(5) . . ?
O11 N7 Th1 174.6(4) . . ?
O11 N7 O9 121.9(5) . . ?
O11 N7 O10 122.6(5) . . ?
O12 N8 O13 114.7(5) . . ?
O14 N8 O12 124.6(5) . . ?
O14 N8 O13 120.8(5) . . ?
O1 C1 N3 122.2(5) . . ?
O1 C1 C2 115.5(5) . . ?
N3 C1 C2 122.2(5) . . ?
N1 C2 C1 111.3(5) . . ?
N1 C2 C3 122.9(5) . . ?
C3 C2 C1 125.6(5) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.9(6) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 Cl1 118.4(5) . . ?
C3 C4 C5 121.1(5) . . ?
C5 C4 Cl1 120.5(4) . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 C10 124.8(6) . . ?
C6 C5 C10 118.4(6) . . ?
N1 C6 C5 122.3(5) . . ?
N1 C6 C7 117.5(5) . . ?
C5 C6 C7 120.2(5) . . ?
N2 C7 C6 118.2(5) . . ?
N2 C7 C8 122.5(5) . . ?
C8 C7 C6 119.2(5) . . ?
C7 C8 C9 119.5(5) . . ?
C11 C8 C7 116.6(5) . . ?
C11 C8 C9 123.9(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.9(6) . . ?
C9 C10 H10 119.6 . . ?
C8 C11 Cl2 120.2(5) . . ?
C12 C11 Cl2 119.3(5) . . ?
C12 C11 C8 120.6(5) . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(6) . . ?
C13 C12 H12 120.9 . . ?
N2 C13 C12 122.6(6) . . ?
N2 C13 C14 111.0(5) . . ?
C12 C13 C14 126.2(6) . . ?
O2 C14 N4 121.6(5) . . ?
O2 C14 C13 115.1(5) . . ?
N4 C14 C13 123.3(5) . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
N3 C15 C16 111.4(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 118.9(5) . . ?
C28 C17 N3 120.2(5) . . ?
C28 C17 C18 121.0(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 121.7(5) . . ?
C27 C20 C19 117.5(5) . . ?
C27 C20 C21 120.6(6) . . ?
C20 C21 H21 107.5 . . ?
C20 C21 C22 113.1(5) . . ?
C20 C21 C26 111.1(5) . . ?
C22 C21 H21 107.5 . . ?
C22 C21 C26 109.9(5) . . ?
C26 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.7(5) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.2(5) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.2(5) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.4(5) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C21 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 C21 111.3(5) . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C20 C27 H27 118.8 . . ?
C28 C27 C20 122.3(6) . . ?
C28 C27 H27 118.8 . . ?
C17 C28 C27 118.6(6) . . ?
C17 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N4 C29 H29A 109.2 . . ?
N4 C29 H29B 109.2 . . ?
N4 C29 C30 112.0(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N4 119.9(5) . . ?
C42 C31 N4 119.1(5) . . ?
C42 C31 C32 120.9(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(6) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.9(6) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 120.8(6) . . ?
C41 C34 C33 117.8(6) . . ?
C41 C34 C35 121.3(6) . . ?
C34 C35 H35 107.4 . . ?
C34 C35 C36 110.8(5) . . ?
C34 C35 C40 114.5(5) . . ?
C36 C35 H35 107.4 . . ?
C40 C35 H35 107.4 . . ?
C40 C35 C36 109.2(5) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.7(5) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 111.9(5) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C37 C38 C39 110.2(5) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.2(6) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C35 C40 C39 111.9(5) . . ?
C35 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C34 C41 H41 119.3 . . ?
C34 C41 C42 121.4(6) . . ?
C42 C41 H41 119.3 . . ?
C31 C42 C41 118.9(6) . . ?
C31 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
Cl3 C43 H43A 109.7 . . ?
Cl3 C43 H43B 109.7 . . ?
C43 C43 Cl3 109.6(6) 3_767 . ?
C43 C43 H43A 109.7 3_767 . ?
C43 C43 H43B 109.7 3_767 . ?
H43A C43 H43B 108.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O1 C1 N3 142.6(4) . . . . ?
Th1 O1 C1 C2 -39.7(6) . . . . ?
Th1 O2 C14 N4 138.0(5) . . . . ?
Th1 O2 C14 C13 -42.8(7) . . . . ?
Th1 O3 N5 O4 10.6(5) . . . . ?
Th1 O3 N5 O5 -168.3(5) . . . . ?
Th1 O4 N5 O3 -10.7(5) . . . . ?
Th1 O4 N5 O5 168.2(5) . . . . ?
Th1 O6 N6 O7 1.8(5) . . . . ?
Th1 O6 N6 O8 -177.3(5) . . . . ?
Th1 O7 N6 O6 -1.8(5) . . . . ?
Th1 O7 N6 O8 177.3(5) . . . . ?
Th1 O9 N7 O10 -5.5(5) . . . . ?
Th1 O9 N7 O11 173.6(5) . . . . ?
Th1 O10 N7 O9 5.5(5) . . . . ?
Th1 O10 N7 O11 -173.6(5) . . . . ?
Th1 O12 N8 O13 -7.2(4) . . . . ?
Th1 O12 N8 O14 174.4(5) . . . . ?
Th1 O13 N8 O12 7.3(5) . . . . ?
Th1 O13 N8 O14 -174.1(4) . . . . ?
Th1 N1 C2 C1 6.5(6) . . . . ?
Th1 N1 C2 C3 -177.7(4) . . . . ?
Th1 N1 C6 C5 175.4(4) . . . . ?
Th1 N1 C6 C7 -4.9(7) . . . . ?
Th1 N2 C7 C6 4.7(7) . . . . ?
Th1 N2 C7 C8 -176.0(4) . . . . ?
Th1 N2 C13 C12 176.6(4) . . . . ?
Th1 N2 C13 C14 1.0(6) . . . . ?
Cl1 C4 C5 C6 -179.6(4) . . . . ?
Cl1 C4 C5 C10 1.8(8) . . . . ?
Cl2 C11 C12 C13 178.3(4) . . . . ?
O1 C1 C2 N1 18.6(7) . . . . ?
O1 C1 C2 C3 -157.0(5) . . . . ?
N1 C2 C3 C4 2.6(9) . . . . ?
N1 C6 C7 N2 0.0(8) . . . . ?
N1 C6 C7 C8 -179.2(5) . . . . ?
N2 C7 C8 C9 179.9(5) . . . . ?
N2 C7 C8 C11 0.9(9) . . . . ?
N2 C13 C14 O2 24.0(7) . . . . ?
N2 C13 C14 N4 -156.9(6) . . . . ?
N3 C1 C2 N1 -163.7(5) . . . . ?
N3 C1 C2 C3 20.7(9) . . . . ?
N3 C17 C18 C19 -178.4(5) . . . . ?
N3 C17 C28 C27 177.6(5) . . . . ?
N4 C31 C32 C33 -179.7(6) . . . . ?
N4 C31 C42 C41 179.3(5) . . . . ?
C1 N3 C15 C16 -92.0(7) . . . . ?
C1 N3 C17 C18 61.4(8) . . . . ?
C1 N3 C17 C28 -118.8(7) . . . . ?
C1 C2 C3 C4 177.8(5) . . . . ?
C2 N1 C6 C5 -2.7(8) . . . . ?
C2 N1 C6 C7 177.0(5) . . . . ?
C2 C3 C4 Cl1 177.5(4) . . . . ?
C2 C3 C4 C5 -3.5(9) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C3 C4 C5 C10 -177.2(5) . . . . ?
C4 C5 C6 N1 1.8(8) . . . . ?
C4 C5 C6 C7 -178.0(5) . . . . ?
C4 C5 C10 C9 176.9(6) . . . . ?
C5 C6 C7 N2 179.8(5) . . . . ?
C5 C6 C7 C8 0.5(9) . . . . ?
C6 N1 C2 C1 -175.4(5) . . . . ?
C6 N1 C2 C3 0.4(8) . . . . ?
C6 C5 C10 C9 -1.6(8) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
C6 C7 C8 C11 -179.9(5) . . . . ?
C7 N2 C13 C12 4.1(8) . . . . ?
C7 N2 C13 C14 -171.5(5) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C7 C8 C11 Cl2 -178.0(4) . . . . ?
C7 C8 C11 C12 1.5(9) . . . . ?
C8 C9 C10 C5 1.3(9) . . . . ?
C8 C11 C12 C13 -1.3(9) . . . . ?
C9 C8 C11 Cl2 3.1(9) . . . . ?
C9 C8 C11 C12 -177.4(5) . . . . ?
C10 C5 C6 N1 -179.6(5) . . . . ?
C10 C5 C6 C7 0.7(8) . . . . ?
C11 C8 C9 C10 178.9(6) . . . . ?
C11 C12 C13 N2 -1.6(9) . . . . ?
C11 C12 C13 C14 173.3(5) . . . . ?
C12 C13 C14 O2 -151.4(5) . . . . ?
C12 C13 C14 N4 27.7(9) . . . . ?
C13 N2 C7 C6 177.1(5) . . . . ?
C13 N2 C7 C8 -3.7(9) . . . . ?
C14 N4 C29 C30 -92.5(7) . . . . ?
C14 N4 C31 C32 61.8(9) . . . . ?
C14 N4 C31 C42 -120.5(7) . . . . ?
C15 N3 C1 O1 2.6(9) . . . . ?
C15 N3 C1 C2 -174.9(5) . . . . ?
C15 N3 C17 C18 -107.7(6) . . . . ?
C15 N3 C17 C28 72.1(7) . . . . ?
C17 N3 C1 O1 -166.3(5) . . . . ?
C17 N3 C1 C2 16.2(9) . . . . ?
C17 N3 C15 C16 77.6(7) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C18 C17 C28 C27 -2.6(9) . . . . ?
C18 C19 C20 C21 175.8(5) . . . . ?
C18 C19 C20 C27 0.3(9) . . . . ?
C19 C20 C21 C22 59.2(7) . . . . ?
C19 C20 C21 C26 -65.0(7) . . . . ?
C19 C20 C27 C28 -1.1(9) . . . . ?
C20 C21 C22 C23 179.6(5) . . . . ?
C20 C21 C26 C25 -176.6(5) . . . . ?
C20 C27 C28 C17 2.3(9) . . . . ?
C21 C20 C27 C28 -176.7(5) . . . . ?
C21 C22 C23 C24 55.1(7) . . . . ?
C22 C21 C26 C25 57.5(7) . . . . ?
C22 C23 C24 C25 -55.2(7) . . . . ?
C23 C24 C25 C26 55.8(7) . . . . ?
C24 C25 C26 C21 -57.6(7) . . . . ?
C26 C21 C22 C23 -55.6(7) . . . . ?
C27 C20 C21 C22 -125.4(6) . . . . ?
C27 C20 C21 C26 110.4(6) . . . . ?
C28 C17 C18 C19 1.8(9) . . . . ?
C29 N4 C14 O2 -3.8(9) . . . . ?
C29 N4 C14 C13 177.1(5) . . . . ?
C29 N4 C31 C32 -107.4(7) . . . . ?
C29 N4 C31 C42 70.4(8) . . . . ?
C31 N4 C14 O2 -172.5(5) . . . . ?
C31 N4 C14 C13 8.4(9) . . . . ?
C31 N4 C29 C30 77.2(7) . . . . ?
C31 C32 C33 C34 0.7(10) . . . . ?
C32 C31 C42 C41 -2.9(10) . . . . ?
C32 C33 C34 C35 -179.1(6) . . . . ?
C32 C33 C34 C41 -3.4(10) . . . . ?
C33 C34 C35 C36 93.6(7) . . . . ?
C33 C34 C35 C40 -142.4(6) . . . . ?
C33 C34 C41 C42 3.1(10) . . . . ?
C34 C35 C36 C37 -177.4(5) . . . . ?
C34 C35 C40 C39 177.6(5) . . . . ?
C34 C41 C42 C31 0.0(10) . . . . ?
C35 C34 C41 C42 178.7(6) . . . . ?
C35 C36 C37 C38 -55.2(8) . . . . ?
C36 C35 C40 C39 -57.6(7) . . . . ?
C36 C37 C38 C39 54.0(8) . . . . ?
C37 C38 C39 C40 -55.3(8) . . . . ?
C38 C39 C40 C35 58.4(8) . . . . ?
C40 C35 C36 C37 55.6(7) . . . . ?
C41 C34 C35 C36 -82.0(8) . . . . ?
C41 C34 C35 C40 42.0(8) . . . . ?
C42 C31 C32 C33 2.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.141 0.250 -0.562 367.2 95.8 '2 C2H4Cl2'
2 -0.747 0.750 -0.326 367.2 97.3 '2 C2H4Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2549_2
_database_code_depnum_ccdc_archive 'CCDC 2499647'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
kalle@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H28 Cl2 N8 O14 Th, 1.5(C2 H3 N), 1[CH3CN], 0.5[CHCl3], 0.5[H2O]'
_chemical_formula_sum            'C37.50 H37 Cl3.50 N10.50 O14.50 Th'
_chemical_formula_weight         1222.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5634(7)
_cell_length_b                   17.5931(7)
_cell_length_c                   20.1553(8)
_cell_angle_alpha                65.5780(10)
_cell_angle_beta                 75.7710(10)
_cell_angle_gamma                62.9860(10)
_cell_volume                     4752.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.5466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32173
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12133
_reflns_number_total             16607
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         16607
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.982
_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)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N19-C70
 2.7 with sigma of 0.01
 N19-C71
 2.6 with sigma of 0.02
 C70-C69
 1.5 with sigma of 0.007
 C71-C69
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C70)
4. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(1)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C24(H24A,H24B), C47(H47A,H47B), C56(H56A,H56B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C12(H12), C18(H18), C19(H19), C21(H21), C22(H22),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C41(H41), C42(H42), C44(H44),
  C50(H50), C51(H51), C53(H53), C54(H54), C59(H59), C60(H60), C62(H62), C63(H63)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C),
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.46380(2) 0.28070(2) 0.89279(2) 0.01986(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62759(11) 0.25595(10) 1.20193(8) 0.0357(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24376(12) 0.67311(10) 1.00028(8) 0.0415(4) Uani 1 1 d . . . . .
O1 O 0.5555(2) 0.1341(2) 0.97894(18) 0.0196(9) Uani 1 1 d . . . . .
O2 O 0.3736(2) 0.4267(2) 0.81004(18) 0.0212(9) Uani 1 1 d . . . . .
O3 O 0.6357(3) 0.2479(2) 0.87602(18) 0.0233(9) Uani 1 1 d . . . . .
O4 O 0.5465(3) 0.3902(2) 0.85008(19) 0.0224(9) Uani 1 1 d . . . . .
O5 O 0.6939(3) 0.3511(3) 0.8331(2) 0.0296(10) Uani 1 1 d . . . . .
O6 O 0.5631(3) 0.1669(2) 0.82779(19) 0.0246(9) Uani 1 1 d . . . . .
O7 O 0.5306(3) 0.3079(2) 0.76042(18) 0.0222(9) Uani 1 1 d . . . . .
O8 O 0.6171(3) 0.2011(2) 0.71412(19) 0.0316(10) Uani 1 1 d . . . . .
O9 O 0.4064(3) 0.1580(2) 0.92140(19) 0.0237(9) Uani 1 1 d . . . . .
O10 O 0.3773(3) 0.2626(2) 0.81379(19) 0.0267(10) Uani 1 1 d . . . . .
O11 O 0.3302(3) 0.1526(3) 0.8500(2) 0.0468(13) Uani 1 1 d . . . . .
O12 O 0.2878(3) 0.3307(2) 0.9263(2) 0.0283(10) Uani 1 1 d . . . . .
O13 O 0.3706(3) 0.2507(2) 1.01787(19) 0.0257(9) Uani 1 1 d . . . . .
O14 O 0.2261(3) 0.2782(3) 1.0359(2) 0.0589(15) Uani 1 1 d . . . . .
N1 N 0.5244(3) 0.2766(3) 1.0067(2) 0.0222(11) Uani 1 1 d . . . . .
N2 N 0.3875(3) 0.4260(3) 0.9339(2) 0.0238(11) Uani 1 1 d . . . . .
N3 N 0.6925(3) 0.0527(3) 1.0256(2) 0.0221(11) Uani 1 1 d . . . . .
N4 N 0.2392(3) 0.5458(3) 0.7876(2) 0.0260(12) Uani 1 1 d . . . . .
N5 N 0.6287(4) 0.3303(3) 0.8518(2) 0.0247(12) Uani 1 1 d . . . . .
N6 N 0.5724(3) 0.2244(3) 0.7656(3) 0.0260(12) Uani 1 1 d . . . . .
N7 N 0.3688(3) 0.1906(3) 0.8611(3) 0.0302(13) Uani 1 1 d . . . . .
N8 N 0.2916(4) 0.2863(3) 0.9948(3) 0.0348(13) Uani 1 1 d . . . . .
C1 C 0.6142(4) 0.1248(4) 1.0141(3) 0.0224(14) Uani 1 1 d . . . . .
C2 C 0.5888(4) 0.2001(4) 1.0432(3) 0.0217(13) Uani 1 1 d . . . . .
C3 C 0.6217(4) 0.1916(4) 1.1052(3) 0.0246(14) Uani 1 1 d . . . . .
H3 H 0.667527 0.136135 1.131127 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5863(4) 0.2648(4) 1.1269(3) 0.0266(14) Uani 1 1 d . . . . .
C5 C 0.5159(4) 0.3462(4) 1.0914(3) 0.0222(13) Uani 1 1 d . . . . .
C6 C 0.4866(4) 0.3475(4) 1.0306(3) 0.0211(13) Uani 1 1 d . . . . .
C7 C 0.4132(4) 0.4275(3) 0.9922(3) 0.0220(13) Uani 1 1 d . . . . .
C8 C 0.3718(4) 0.5024(4) 1.0155(3) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.4034(4) 0.4983(4) 1.0776(3) 0.0281(15) Uani 1 1 d . . . . .
H9 H 0.374871 0.548769 1.093856 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4725(4) 0.4244(4) 1.1128(3) 0.0287(15) Uani 1 1 d . . . . .
H10 H 0.493197 0.423916 1.152958 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3004(4) 0.5783(4) 0.9752(3) 0.0301(16) Uani 1 1 d . . . . .
C12 C 0.2765(4) 0.5787(4) 0.9150(3) 0.0291(15) Uani 1 1 d . . . . .
H12 H 0.230018 0.630953 0.886677 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3215(4) 0.5007(4) 0.8955(3) 0.0243(14) Uani 1 1 d . . . . .
C14 C 0.3101(4) 0.4903(4) 0.8277(3) 0.0244(14) Uani 1 1 d . . . . .
C15 C 0.7093(4) -0.0190(3) 0.9961(3) 0.0254(14) Uani 1 1 d . . . . .
H15A H 0.650890 -0.021409 0.995615 0.030 Uiso 1 1 calc R U . . .
H15B H 0.748866 -0.079157 1.028110 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7543(4) 0.0016(4) 0.9192(3) 0.0323(16) Uani 1 1 d . . . . .
H16A H 0.813768 0.000290 0.920184 0.048 Uiso 1 1 calc R U . . .
H16B H 0.715991 0.062137 0.887937 0.048 Uiso 1 1 calc R U . . .
H16C H 0.762072 -0.044176 0.899802 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7667(4) 0.0449(4) 1.0552(3) 0.0253(14) Uani 1 1 d . . . . .
C18 C 0.8113(4) 0.1024(4) 1.0160(3) 0.0284(15) Uani 1 1 d . . . . .
H18 H 0.794772 0.144744 0.968394 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8803(4) 0.0971(4) 1.0470(3) 0.0377(17) Uani 1 1 d . . . . .
H19 H 0.911249 0.136040 1.019892 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9055(4) 0.0372(4) 1.1162(4) 0.0365(17) Uani 1 1 d . . . . .
C21 C 0.8616(4) -0.0224(4) 1.1534(4) 0.0385(17) Uani 1 1 d . . . . .
H21 H 0.879545 -0.065866 1.200308 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7925(4) -0.0198(4) 1.1236(3) 0.0313(15) Uani 1 1 d . . . . .
H22 H 0.763803 -0.061103 1.149333 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9761(5) 0.0362(4) 1.1515(4) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.976597 -0.002638 1.203115 0.084 Uiso 1 1 calc R U . . .
H23B H 0.961889 0.098273 1.147632 0.084 Uiso 1 1 calc R U . . .
H23C H 1.035969 0.012199 1.126750 0.084 Uiso 1 1 calc R U . . .
C24 C 0.2418(4) 0.5310(4) 0.7187(3) 0.0290(15) Uani 1 1 d . . . . .
H24A H 0.305822 0.501631 0.701589 0.035 Uiso 1 1 calc R U . . .
H24B H 0.213530 0.590636 0.680222 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1925(4) 0.4723(4) 0.7307(3) 0.0397(17) Uani 1 1 d . . . . .
H25A H 0.130341 0.499089 0.751069 0.060 Uiso 1 1 calc R U . . .
H25B H 0.224272 0.411180 0.764912 0.060 Uiso 1 1 calc R U . . .
H25C H 0.190554 0.468435 0.684061 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1574(4) 0.6144(4) 0.8052(3) 0.0268(14) Uani 1 1 d . . . . .
C27 C 0.1426(4) 0.7045(4) 0.7681(3) 0.0292(14) Uani 1 1 d . . . . .
H27 H 0.188660 0.720279 0.734340 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0618(4) 0.7719(4) 0.7795(3) 0.0376(16) Uani 1 1 d . . . . .
H28 H 0.052627 0.833904 0.753631 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0069(5) 0.7506(5) 0.8287(4) 0.052(2) Uani 1 1 d . . . . .
C30 C 0.0107(5) 0.6590(5) 0.8671(4) 0.069(3) Uani 1 1 d . . . . .
H30 H -0.034436 0.642939 0.901876 0.082 Uiso 1 1 calc R U . . .
C31 C 0.0924(5) 0.5903(4) 0.8561(4) 0.051(2) Uani 1 1 d . . . . .
H31 H 0.103295 0.528090 0.883017 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0944(5) 0.8246(5) 0.8390(5) 0.095(4) Uani 1 1 d . . . . .
H32A H -0.143089 0.822822 0.820984 0.142 Uiso 1 1 calc R U . . .
H32B H -0.090036 0.883593 0.811891 0.142 Uiso 1 1 calc R U . . .
H32C H -0.107940 0.816348 0.891114 0.142 Uiso 1 1 calc R U . . .
Th2 Th 0.68425(2) 0.14616(2) 0.48931(2) 0.02029(6) Uani 1 1 d . . . . .
Cl3 Cl 0.61733(11) 0.46926(9) 0.64896(7) 0.0311(4) Uani 1 1 d . . . . .
Cl4 Cl 0.22830(11) 0.46527(10) 0.52311(8) 0.0374(4) Uani 1 1 d . . . . .
O15 O 0.8109(2) 0.1717(2) 0.50265(18) 0.0226(9) Uani 1 1 d . . . . .
O16 O 0.5556(3) 0.1223(2) 0.47657(18) 0.0214(9) Uani 1 1 d . . . . .
O17 O 0.7378(3) 0.0662(2) 0.62037(19) 0.0258(9) Uani 1 1 d . . . . .
O18 O 0.5942(3) 0.1086(2) 0.61299(19) 0.0260(10) Uani 1 1 d . . . . .
O19 O 0.6554(3) 0.0137(3) 0.7167(2) 0.0382(11) Uani 1 1 d . . . . .
O20 O 0.7085(3) -0.0221(2) 0.5457(2) 0.0282(10) Uani 1 1 d . . . . .
O21 O 0.8329(3) -0.0007(2) 0.5066(2) 0.0263(10) Uani 1 1 d . . . . .
O22 O 0.8390(3) -0.1387(3) 0.5521(2) 0.0456(13) Uani 1 1 d . . . . .
O23 O 0.7975(3) 0.1527(2) 0.37673(18) 0.0242(9) Uani 1 1 d . . . . .
O24 O 0.7245(3) 0.0699(2) 0.39276(19) 0.0241(9) Uani 1 1 d . . . . .
O25 O 0.8268(3) 0.0813(3) 0.3012(2) 0.0388(12) Uani 1 1 d . . . . .
O26 O 0.6107(3) 0.2517(2) 0.36394(19) 0.0248(9) Uani 1 1 d . . . . .
O27 O 0.6676(3) 0.3129(2) 0.40376(19) 0.0237(9) Uani 1 1 d . . . . .
O28 O 0.6042(3) 0.3893(3) 0.2996(2) 0.0343(11) Uani 1 1 d . . . . .
N9 N 0.6546(3) 0.2679(3) 0.5501(2) 0.0214(11) Uani 1 1 d . . . . .
N10 N 0.5163(3) 0.2695(3) 0.5015(2) 0.0204(11) Uani 1 1 d . . . . .
N11 N 0.8868(3) 0.1634(3) 0.5858(2) 0.0275(12) Uani 1 1 d . . . . .
N12 N 0.4361(3) 0.1867(3) 0.4081(2) 0.0244(12) Uani 1 1 d . . . . .
N13 N 0.6623(4) 0.0608(3) 0.6529(3) 0.0292(12) Uani 1 1 d . . . . .
N14 N 0.7955(4) -0.0571(3) 0.5359(3) 0.0313(13) Uani 1 1 d . . . . .
N15 N 0.7840(3) 0.1005(3) 0.3548(3) 0.0283(12) Uani 1 1 d . . . . .
N16 N 0.6270(3) 0.3204(3) 0.3539(3) 0.0283(12) Uani 1 1 d . . . . .
C33 C 0.8124(4) 0.1979(4) 0.5519(3) 0.0231(14) Uani 1 1 d . . . . .
C34 C 0.7242(4) 0.2688(3) 0.5696(3) 0.0215(13) Uani 1 1 d . . . . .
C35 C 0.7152(4) 0.3335(3) 0.5974(3) 0.0234(14) Uani 1 1 d . . . . .
H35 H 0.767143 0.335384 0.607546 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6299(4) 0.3937(4) 0.6094(3) 0.0227(14) Uani 1 1 d . . . . .
C37 C 0.5535(4) 0.3957(3) 0.5897(3) 0.0228(14) Uani 1 1 d . . . . .
C38 C 0.5706(4) 0.3311(3) 0.5579(3) 0.0230(14) Uani 1 1 d . . . . .
C39 C 0.4957(4) 0.3321(3) 0.5326(3) 0.0213(13) Uani 1 1 d . . . . .
C40 C 0.4069(4) 0.3951(4) 0.5414(3) 0.0240(14) Uani 1 1 d . . . . .
C41 C 0.3924(4) 0.4586(4) 0.5743(3) 0.0243(14) Uani 1 1 d . . . . .
H41 H 0.332602 0.501584 0.580086 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4628(4) 0.4587(4) 0.5976(3) 0.0241(14) Uani 1 1 d . . . . .
H42 H 0.451250 0.501531 0.619528 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3388(4) 0.3890(4) 0.5170(3) 0.0252(14) Uani 1 1 d . . . . .
C44 C 0.3582(4) 0.3246(4) 0.4869(3) 0.0241(14) Uani 1 1 d . . . . .
H44 H 0.311147 0.319497 0.472215 0.029 Uiso 1 1 calc R U . . .
C45 C 0.4499(4) 0.2665(4) 0.4786(3) 0.0213(13) Uani 1 1 d . . . . .
C46 C 0.4823(4) 0.1881(4) 0.4522(3) 0.0233(14) Uani 1 1 d . . . . .
C47 C 0.9695(4) 0.0920(4) 0.5650(3) 0.0338(16) Uani 1 1 d . . . . .
H47A H 0.968346 0.100545 0.513482 0.041 Uiso 1 1 calc R U . . .
H47B H 1.024307 0.098185 0.569316 0.041 Uiso 1 1 calc R U . . .
C48 C 0.9745(4) -0.0009(4) 0.6127(3) 0.0416(18) Uani 1 1 d . . . . .
H48A H 0.977206 -0.010050 0.663569 0.062 Uiso 1 1 calc R U . . .
H48B H 1.029035 -0.046496 0.597578 0.062 Uiso 1 1 calc R U . . .
H48C H 0.920474 -0.007302 0.608187 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8910(4) 0.1824(4) 0.6476(3) 0.0255(14) Uani 1 1 d . . . . .
C50 C 0.8394(4) 0.1588(3) 0.7126(3) 0.0253(14) Uani 1 1 d . . . . .
H50 H 0.800139 0.130889 0.716634 0.030 Uiso 1 1 calc R U . . .
C51 C 0.8461(4) 0.1768(4) 0.7713(3) 0.0287(15) Uani 1 1 d . . . . .
H51 H 0.809018 0.163223 0.814970 0.034 Uiso 1 1 calc R U . . .
C52 C 0.9063(4) 0.2144(4) 0.7677(3) 0.0275(15) Uani 1 1 d . . . . .
C53 C 0.9574(4) 0.2363(4) 0.7023(3) 0.0346(16) Uani 1 1 d . . . . .
H53 H 0.998504 0.262137 0.698427 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9491(4) 0.2209(4) 0.6421(3) 0.0330(16) Uani 1 1 d . . . . .
H54 H 0.983781 0.237022 0.597508 0.040 Uiso 1 1 calc R U . . .
C55 C 0.9172(4) 0.2279(4) 0.8332(3) 0.0351(16) Uani 1 1 d . . . . .
H55A H 0.947429 0.168525 0.870112 0.053 Uiso 1 1 calc R U . . .
H55B H 0.857236 0.260400 0.853713 0.053 Uiso 1 1 calc R U . . .
H55C H 0.953948 0.263653 0.818733 0.053 Uiso 1 1 calc R U . . .
C56 C 0.4622(4) 0.1008(4) 0.3948(3) 0.0294(15) Uani 1 1 d . . . . .
H56A H 0.406681 0.094243 0.392642 0.035 Uiso 1 1 calc R U . . .
H56B H 0.496083 0.048051 0.435862 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5208(4) 0.1010(4) 0.3237(3) 0.0415(18) Uani 1 1 d . . . . .
H57A H 0.577117 0.104506 0.326770 0.062 Uiso 1 1 calc R U . . .
H57B H 0.487671 0.153749 0.283204 0.062 Uiso 1 1 calc R U . . .
H57C H 0.535472 0.044937 0.315357 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3674(4) 0.2677(4) 0.3653(3) 0.0239(14) Uani 1 1 d . . . . .
C59 C 0.3900(4) 0.3401(4) 0.3181(3) 0.0291(15) Uani 1 1 d . . . . .
H59 H 0.450682 0.335268 0.312186 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3221(5) 0.4197(4) 0.2799(3) 0.0424(19) Uani 1 1 d . . . . .
H60 H 0.337553 0.469288 0.247359 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2333(5) 0.4298(5) 0.2870(4) 0.049(2) Uani 1 1 d . . . . .
C62 C 0.2140(5) 0.3550(5) 0.3339(3) 0.0446(19) Uani 1 1 d . . . . .
H62 H 0.153553 0.359621 0.339241 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2797(4) 0.2738(4) 0.3734(3) 0.0364(17) Uani 1 1 d . . . . .
H63 H 0.264582 0.223820 0.405181 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1619(5) 0.5177(5) 0.2458(4) 0.079(3) Uani 1 1 d . . . . .
H64A H 0.181583 0.535337 0.193722 0.118 Uiso 1 1 calc R U . . .
H64B H 0.152264 0.565203 0.263955 0.118 Uiso 1 1 calc R U . . .
H64C H 0.104941 0.510065 0.252877 0.118 Uiso 1 1 calc R U . . .
N17 N 0.2120(6) 0.2603(6) 0.6943(4) 0.111(3) Uani 1 1 d . . . . .
C65 C 0.3913(5) 0.1803(5) 0.6854(3) 0.062(2) Uani 1 1 d . . . . .
H65A H 0.408673 0.119401 0.722938 0.093 Uiso 1 1 calc R U . . .
H65B H 0.419114 0.214299 0.693323 0.093 Uiso 1 1 calc R U . . .
H65C H 0.412314 0.175001 0.637015 0.093 Uiso 1 1 calc R U . . .
C66 C 0.2923(7) 0.2286(7) 0.6898(4) 0.077(3) Uani 1 1 d . . . . .
N18 N 0.5416(4) 0.0442(4) 1.1735(3) 0.0531(18) Uani 1 1 d . . . . .
C67 C 0.4893(5) 0.0409(4) 1.1481(3) 0.0391(18) Uani 1 1 d . . . . .
C68 C 0.4240(4) 0.0358(4) 1.1149(3) 0.0393(17) Uani 1 1 d . . . . .
H68A H 0.401763 -0.010079 1.150240 0.059 Uiso 1 1 calc R U . . .
H68B H 0.453523 0.018748 1.071721 0.059 Uiso 1 1 calc R U . . .
H68C H 0.372914 0.095217 1.100477 0.059 Uiso 1 1 calc R U . . .
N19 N 0.6548(4) -0.1238(4) 1.4403(3) 0.0520(17) Uani 1 1 d D . . . .
C69 C 0.7202(5) -0.1212(5) 1.4079(4) 0.055(2) Uani 1 1 d D . . . .
C71 C 0.8162(7) -0.1349(9) 1.3896(8) 0.074(4) Uani 0.708(13) 1 d D . P A 1
H71A H 0.848702 -0.186116 1.371808 0.111 Uiso 0.708(13) 1 calc R U P A 1
H71B H 0.843433 -0.148220 1.433227 0.111 Uiso 0.708(13) 1 calc R U P A 1
H71C H 0.820599 -0.079632 1.351489 0.111 Uiso 0.708(13) 1 calc R U P A 1
C70 C 0.7769(19) -0.097(2) 1.3348(12) 0.074(4) Uani 0.292(13) 1 d D . P A 2
H70A H 0.810793 -0.065018 1.337911 0.111 Uiso 0.292(13) 1 calc R U P A 2
H70B H 0.736165 -0.057026 1.295039 0.111 Uiso 0.292(13) 1 calc R U P A 2
H70C H 0.819523 -0.152553 1.325283 0.111 Uiso 0.292(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.452(3) . ?
Th1 O2 2.410(3) . ?
Th1 O3 2.597(4) . ?
Th1 O4 2.603(4) . ?
Th1 O6 2.559(3) . ?
Th1 O7 2.559(3) . ?
Th1 O9 2.542(3) . ?
Th1 O10 2.578(4) . ?
Th1 O12 2.631(4) . ?
Th1 O13 2.597(4) . ?
Th1 N1 2.686(4) . ?
Th1 N2 2.669(4) . ?
Cl1 C4 1.730(5) . ?
Cl2 C11 1.720(5) . ?
O1 C1 1.254(6) . ?
O2 C14 1.249(6) . ?
O3 N5 1.282(5) . ?
O4 N5 1.286(5) . ?
O5 N5 1.220(6) . ?
O6 N6 1.271(5) . ?
O7 N6 1.278(5) . ?
O8 N6 1.221(5) . ?
O9 N7 1.290(5) . ?
O10 N7 1.277(5) . ?
O11 N7 1.220(6) . ?
O12 N8 1.277(6) . ?
O13 N8 1.277(6) . ?
O14 N8 1.219(6) . ?
N1 C2 1.324(6) . ?
N1 C6 1.349(6) . ?
N2 C7 1.358(6) . ?
N2 C13 1.338(7) . ?
N3 C1 1.325(6) . ?
N3 C15 1.497(6) . ?
N3 C17 1.423(7) . ?
N4 C14 1.326(7) . ?
N4 C24 1.502(6) . ?
N4 C26 1.431(7) . ?
C1 C2 1.513(7) . ?
C2 C3 1.409(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(7) . ?
C4 C5 1.403(7) . ?
C5 C6 1.412(7) . ?
C5 C10 1.426(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.399(7) . ?
C8 C9 1.434(7) . ?
C8 C11 1.409(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.338(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(7) . ?
C13 C14 1.517(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(7) . ?
C17 C22 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(8) . ?
C20 C21 1.400(8) . ?
C20 C23 1.502(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.376(7) . ?
C26 C31 1.379(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(8) . ?
C29 C30 1.391(9) . ?
C29 C32 1.483(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Th2 O15 2.430(4) . ?
Th2 O16 2.440(4) . ?
Th2 O17 2.586(4) . ?
Th2 O18 2.565(4) . ?
Th2 O20 2.565(4) . ?
Th2 O21 2.599(4) . ?
Th2 O23 2.563(4) . ?
Th2 O24 2.597(3) . ?
Th2 O26 2.626(4) . ?
Th2 O27 2.640(3) . ?
Th2 N9 2.692(4) . ?
Th2 N10 2.669(4) . ?
Cl3 C36 1.730(5) . ?
Cl4 C43 1.721(6) . ?
O15 C33 1.266(6) . ?
O16 C46 1.265(6) . ?
O17 N13 1.287(6) . ?
O18 N13 1.284(6) . ?
O19 N13 1.218(5) . ?
O20 N14 1.284(6) . ?
O21 N14 1.271(6) . ?
O22 N14 1.214(5) . ?
O23 N15 1.288(5) . ?
O24 N15 1.272(6) . ?
O25 N15 1.221(5) . ?
O26 N16 1.282(5) . ?
O27 N16 1.274(5) . ?
O28 N16 1.224(5) . ?
N9 C34 1.314(7) . ?
N9 C38 1.352(7) . ?
N10 C39 1.359(6) . ?
N10 C45 1.323(7) . ?
N11 C33 1.321(7) . ?
N11 C47 1.490(7) . ?
N11 C49 1.439(7) . ?
N12 C46 1.322(7) . ?
N12 C56 1.494(6) . ?
N12 C58 1.436(7) . ?
C33 C34 1.507(7) . ?
C34 C35 1.401(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(7) . ?
C36 C37 1.397(8) . ?
C37 C38 1.416(7) . ?
C37 C42 1.423(7) . ?
C38 C39 1.443(8) . ?
C39 C40 1.406(7) . ?
C40 C41 1.428(7) . ?
C40 C43 1.396(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.409(7) . ?
C45 C46 1.506(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.489(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.394(7) . ?
C49 C54 1.369(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.401(8) . ?
C52 C53 1.390(8) . ?
C52 C55 1.499(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.520(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.387(7) . ?
C58 C63 1.380(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(9) . ?
C61 C62 1.390(9) . ?
C61 C64 1.496(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(8) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N17 C66 1.181(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.464(11) . ?
N18 C67 1.142(8) . ?
C67 C68 1.456(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N19 C69 1.129(7) . ?
C69 C71 1.470(10) . ?
C69 C70 1.550(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
O1 Th1 O3 66.60(12) . . ?
O1 Th1 O4 109.15(12) . . ?
O1 Th1 O6 68.96(11) . . ?
O1 Th1 O7 113.35(11) . . ?
O1 Th1 O9 67.40(12) . . ?
O1 Th1 O10 112.29(11) . . ?
O1 Th1 O12 113.62(12) . . ?
O1 Th1 O13 71.19(12) . . ?
O1 Th1 N1 60.35(12) . . ?
O1 Th1 N2 118.37(12) . . ?
O2 Th1 O1 178.56(11) . . ?
O2 Th1 O3 113.17(12) . . ?
O2 Th1 O4 70.05(12) . . ?
O2 Th1 O6 112.32(11) . . ?
O2 Th1 O7 67.56(11) . . ?
O2 Th1 O9 113.60(12) . . ?
O2 Th1 O10 69.04(12) . . ?
O2 Th1 O12 66.30(12) . . ?
O2 Th1 O13 108.14(12) . . ?
O2 Th1 N1 118.21(12) . . ?
O2 Th1 N2 60.22(12) . . ?
O3 Th1 O4 49.06(11) . . ?
O3 Th1 O12 168.77(11) . . ?
O3 Th1 N1 66.76(12) . . ?
O3 Th1 N2 103.25(13) . . ?
O4 Th1 O12 123.87(11) . . ?
O4 Th1 N1 68.96(12) . . ?
O4 Th1 N2 62.02(13) . . ?
O6 Th1 O3 65.11(11) . . ?
O6 Th1 O4 102.18(11) . . ?
O6 Th1 O10 65.43(12) . . ?
O6 Th1 O12 125.95(12) . . ?
O6 Th1 O13 127.64(11) . . ?
O6 Th1 N1 120.00(12) . . ?
O6 Th1 N2 163.68(13) . . ?
O7 Th1 O3 65.87(11) . . ?
O7 Th1 O4 67.27(11) . . ?
O7 Th1 O6 49.84(10) . . ?
O7 Th1 O10 66.97(11) . . ?
O7 Th1 O12 121.72(11) . . ?
O7 Th1 O13 168.42(12) . . ?
O7 Th1 N1 129.44(13) . . ?
O7 Th1 N2 115.88(12) . . ?
O9 Th1 O3 122.52(11) . . ?
O9 Th1 O4 169.67(11) . . ?
O9 Th1 O6 67.51(12) . . ?
O9 Th1 O7 104.61(11) . . ?
O9 Th1 O10 50.27(11) . . ?
O9 Th1 O12 65.46(11) . . ?
O9 Th1 O13 66.62(11) . . ?
O9 Th1 N1 115.03(12) . . ?
O9 Th1 N2 128.31(13) . . ?
O10 Th1 O3 126.29(11) . . ?
O10 Th1 O4 127.09(11) . . ?
O10 Th1 O12 64.61(12) . . ?
O10 Th1 O13 101.50(12) . . ?
O10 Th1 N1 163.12(13) . . ?
O10 Th1 N2 119.55(13) . . ?
O12 Th1 N1 103.17(13) . . ?
O12 Th1 N2 66.37(13) . . ?
O13 Th1 O3 124.86(11) . . ?
O13 Th1 O4 122.28(11) . . ?
O13 Th1 O12 48.51(11) . . ?
O13 Th1 N1 62.14(13) . . ?
O13 Th1 N2 68.06(12) . . ?
N2 Th1 N1 60.31(13) . . ?
C1 O1 Th1 123.2(3) . . ?
C14 O2 Th1 126.1(3) . . ?
N5 O3 Th1 98.4(3) . . ?
N5 O4 Th1 98.0(3) . . ?
N6 O6 Th1 97.4(3) . . ?
N6 O7 Th1 97.2(3) . . ?
N7 O9 Th1 97.6(3) . . ?
N7 O10 Th1 96.2(3) . . ?
N8 O12 Th1 97.2(3) . . ?
N8 O13 Th1 98.9(3) . . ?
C2 N1 Th1 118.4(3) . . ?
C2 N1 C6 119.5(4) . . ?
C6 N1 Th1 121.8(3) . . ?
C7 N2 Th1 122.7(3) . . ?
C13 N2 Th1 118.8(3) . . ?
C13 N2 C7 118.5(5) . . ?
C1 N3 C15 118.2(5) . . ?
C1 N3 C17 123.9(5) . . ?
C17 N3 C15 117.3(4) . . ?
C14 N4 C24 116.6(5) . . ?
C14 N4 C26 127.1(5) . . ?
C26 N4 C24 116.1(5) . . ?
O3 N5 O4 114.4(5) . . ?
O5 N5 O3 123.6(5) . . ?
O5 N5 O4 122.0(5) . . ?
O6 N6 Th1 57.8(2) . . ?
O6 N6 O7 115.5(4) . . ?
O7 N6 Th1 57.8(2) . . ?
O8 N6 Th1 179.6(5) . . ?
O8 N6 O6 122.0(4) . . ?
O8 N6 O7 122.4(5) . . ?
O9 N7 Th1 57.2(2) . . ?
O10 N7 Th1 58.7(3) . . ?
O10 N7 O9 115.8(5) . . ?
O11 N7 Th1 178.4(4) . . ?
O11 N7 O9 121.3(5) . . ?
O11 N7 O10 122.8(5) . . ?
O12 N8 O13 114.5(5) . . ?
O14 N8 O12 123.6(5) . . ?
O14 N8 O13 121.9(5) . . ?
O1 C1 N3 121.6(5) . . ?
O1 C1 C2 115.7(5) . . ?
N3 C1 C2 122.8(5) . . ?
N1 C2 C1 111.9(5) . . ?
N1 C2 C3 121.7(5) . . ?
C3 C2 C1 126.2(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 Cl1 118.9(4) . . ?
C3 C4 C5 121.8(5) . . ?
C5 C4 Cl1 119.3(4) . . ?
C4 C5 C6 115.5(5) . . ?
C4 C5 C10 125.2(5) . . ?
C6 C5 C10 119.2(5) . . ?
N1 C6 C5 122.9(5) . . ?
N1 C6 C7 118.1(5) . . ?
C5 C6 C7 119.1(5) . . ?
N2 C7 C6 117.1(5) . . ?
N2 C7 C8 123.1(5) . . ?
C8 C7 C6 119.8(5) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 C11 116.6(5) . . ?
C11 C8 C9 123.9(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C8 C11 Cl2 120.3(4) . . ?
C12 C11 Cl2 119.1(5) . . ?
C12 C11 C8 120.7(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 122.1(5) . . ?
N2 C13 C14 110.9(5) . . ?
C12 C13 C14 126.8(5) . . ?
O2 C14 N4 121.0(5) . . ?
O2 C14 C13 115.7(5) . . ?
N4 C14 C13 123.3(5) . . ?
N3 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
N3 C15 C16 110.5(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 119.7(5) . . ?
C18 C17 C22 121.2(6) . . ?
C22 C17 N3 119.1(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.5(6) . . ?
C19 C20 C23 121.7(6) . . ?
C21 C20 C23 120.8(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.1(6) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 118.0(6) . . ?
C17 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.4 . . ?
N4 C24 H24B 109.4 . . ?
N4 C24 C25 111.3(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N4 119.1(5) . . ?
C27 C26 C31 120.5(6) . . ?
C31 C26 N4 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C32 119.9(6) . . ?
C30 C29 C28 117.5(6) . . ?
C30 C29 C32 122.6(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 C30 118.5(6) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O15 Th2 O16 179.16(12) . . ?
O15 Th2 O17 66.24(11) . . ?
O15 Th2 O18 109.81(12) . . ?
O15 Th2 O20 112.90(12) . . ?
O15 Th2 O21 69.05(12) . . ?
O15 Th2 O23 67.21(11) . . ?
O15 Th2 O24 111.78(12) . . ?
O15 Th2 O26 113.33(11) . . ?
O15 Th2 O27 70.77(12) . . ?
O15 Th2 N9 60.05(13) . . ?
O15 Th2 N10 118.16(12) . . ?
O16 Th2 O17 113.66(11) . . ?
O16 Th2 O18 69.76(12) . . ?
O16 Th2 O20 67.65(12) . . ?
O16 Th2 O21 111.71(12) . . ?
O16 Th2 O23 113.36(11) . . ?
O16 Th2 O24 68.98(12) . . ?
O16 Th2 O26 66.61(11) . . ?
O16 Th2 O27 108.83(12) . . ?
O16 Th2 N9 119.12(13) . . ?
O16 Th2 N10 61.02(12) . . ?
O17 Th2 O21 65.61(11) . . ?
O17 Th2 O24 126.06(11) . . ?
O17 Th2 O26 169.87(11) . . ?
O17 Th2 O27 125.01(11) . . ?
O17 Th2 N9 68.64(12) . . ?
O17 Th2 N10 104.61(12) . . ?
O18 Th2 O17 49.79(12) . . ?
O18 Th2 O20 67.25(12) . . ?
O18 Th2 O21 102.66(12) . . ?
O18 Th2 O24 126.67(11) . . ?
O18 Th2 O26 124.52(12) . . ?
O18 Th2 O27 123.85(11) . . ?
O18 Th2 N9 71.52(12) . . ?
O18 Th2 N10 63.39(12) . . ?
O20 Th2 O17 66.08(11) . . ?
O20 Th2 O21 49.48(12) . . ?
O20 Th2 O24 66.71(11) . . ?
O20 Th2 O26 121.36(11) . . ?
O20 Th2 O27 167.34(11) . . ?
O20 Th2 N9 131.82(12) . . ?
O20 Th2 N10 117.48(13) . . ?
O21 Th2 O26 124.21(11) . . ?
O21 Th2 O27 126.24(12) . . ?
O21 Th2 N9 121.38(13) . . ?
O21 Th2 N10 165.45(12) . . ?
O23 Th2 O17 121.64(12) . . ?
O23 Th2 O18 168.88(11) . . ?
O23 Th2 O20 103.51(12) . . ?
O23 Th2 O21 66.22(11) . . ?
O23 Th2 O24 49.73(11) . . ?
O23 Th2 O26 65.10(11) . . ?
O23 Th2 O27 66.10(11) . . ?
O23 Th2 N9 113.66(12) . . ?
O23 Th2 N10 127.68(12) . . ?
O24 Th2 O21 64.45(11) . . ?
O24 Th2 O26 63.93(11) . . ?
O24 Th2 O27 100.63(11) . . ?
O24 Th2 N9 160.90(12) . . ?
O24 Th2 N10 119.42(12) . . ?
O26 Th2 O27 48.63(11) . . ?
O26 Th2 N9 102.07(12) . . ?
O26 Th2 N10 66.25(12) . . ?
O27 Th2 N9 60.79(11) . . ?
O27 Th2 N10 67.97(12) . . ?
N10 Th2 N9 60.16(14) . . ?
C33 O15 Th2 124.1(3) . . ?
C46 O16 Th2 121.9(3) . . ?
N13 O17 Th2 96.3(3) . . ?
N13 O18 Th2 97.3(3) . . ?
N14 O20 Th2 98.1(3) . . ?
N14 O21 Th2 96.8(3) . . ?
N15 O23 Th2 97.8(3) . . ?
N15 O24 Th2 96.6(3) . . ?
N16 O26 Th2 97.9(3) . . ?
N16 O27 Th2 97.4(3) . . ?
C34 N9 Th2 119.1(4) . . ?
C34 N9 C38 119.0(5) . . ?
C38 N9 Th2 121.9(4) . . ?
C39 N10 Th2 123.3(4) . . ?
C45 N10 Th2 117.8(3) . . ?
C45 N10 C39 118.9(5) . . ?
C33 N11 C47 118.4(5) . . ?
C33 N11 C49 124.3(5) . . ?
C49 N11 C47 116.9(5) . . ?
C46 N12 C56 119.7(5) . . ?
C46 N12 C58 122.4(5) . . ?
C58 N12 C56 117.5(4) . . ?
O17 N13 Th2 58.6(3) . . ?
O18 N13 Th2 57.7(3) . . ?
O18 N13 O17 115.0(5) . . ?
O19 N13 Th2 169.1(4) . . ?
O19 N13 O17 122.8(5) . . ?
O19 N13 O18 122.2(5) . . ?
O20 N14 Th2 57.1(3) . . ?
O21 N14 Th2 58.5(3) . . ?
O21 N14 O20 115.6(4) . . ?
O22 N14 Th2 177.3(4) . . ?
O22 N14 O20 122.2(5) . . ?
O22 N14 O21 122.1(5) . . ?
O23 N15 Th2 57.2(3) . . ?
O24 N15 Th2 58.7(2) . . ?
O24 N15 O23 115.9(4) . . ?
O25 N15 Th2 178.0(4) . . ?
O25 N15 O23 121.5(5) . . ?
O25 N15 O24 122.7(5) . . ?
O27 N16 O26 116.1(5) . . ?
O28 N16 O26 121.7(5) . . ?
O28 N16 O27 122.2(5) . . ?
O15 C33 N11 121.3(5) . . ?
O15 C33 C34 115.6(5) . . ?
N11 C33 C34 123.1(5) . . ?
N9 C34 C33 111.3(5) . . ?
N9 C34 C35 122.6(5) . . ?
C35 C34 C33 125.9(5) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.3(5) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 Cl3 118.8(4) . . ?
C35 C36 C37 121.3(5) . . ?
C37 C36 Cl3 119.9(4) . . ?
C36 C37 C38 115.8(5) . . ?
C36 C37 C42 124.8(5) . . ?
C38 C37 C42 119.4(5) . . ?
N9 C38 C37 122.7(5) . . ?
N9 C38 C39 118.2(5) . . ?
C37 C38 C39 119.1(5) . . ?
N10 C39 C38 116.5(5) . . ?
N10 C39 C40 123.4(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C41 119.1(5) . . ?
C43 C40 C39 115.7(5) . . ?
C43 C40 C41 125.2(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C40 C43 Cl4 119.1(4) . . ?
C44 C43 Cl4 119.2(5) . . ?
C44 C43 C40 121.7(5) . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 118.0(5) . . ?
C45 C44 H44 121.0 . . ?
N10 C45 C44 122.3(5) . . ?
N10 C45 C46 112.4(5) . . ?
C44 C45 C46 124.9(5) . . ?
O16 C46 N12 121.9(5) . . ?
O16 C46 C45 115.7(5) . . ?
N12 C46 C45 122.3(5) . . ?
N11 C47 H47A 109.4 . . ?
N11 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 N11 111.1(5) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N11 120.6(5) . . ?
C54 C49 N11 118.8(5) . . ?
C54 C49 C50 120.6(5) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.1(6) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.5(6) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C55 120.9(5) . . ?
C53 C52 C51 117.9(5) . . ?
C53 C52 C55 121.1(6) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(6) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 119.9(6) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 H56A 109.5 . . ?
N12 C56 H56B 109.5 . . ?
N12 C56 C57 110.9(4) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N12 119.0(5) . . ?
C63 C58 N12 120.0(5) . . ?
C63 C58 C59 121.0(5) . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.5(6) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.7(6) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 C62 116.8(6) . . ?
C60 C61 C64 120.9(7) . . ?
C62 C61 C64 122.3(7) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 C61 122.6(7) . . ?
C63 C62 H62 118.7 . . ?
C58 C63 C62 118.3(6) . . ?
C58 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
N17 C66 C65 174.0(12) . . ?
N18 C67 C68 178.9(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N19 C69 C71 161.3(10) . . ?
N19 C69 C70 151.9(14) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O1 C1 N3 -141.1(4) . . . . ?
Th1 O1 C1 C2 39.9(6) . . . . ?
Th1 O2 C14 N4 -146.9(4) . . . . ?
Th1 O2 C14 C13 34.9(7) . . . . ?
Th1 O3 N5 O4 3.9(4) . . . . ?
Th1 O3 N5 O5 -177.6(4) . . . . ?
Th1 O4 N5 O3 -3.8(4) . . . . ?
Th1 O4 N5 O5 177.6(4) . . . . ?
Th1 O6 N6 O7 -1.7(5) . . . . ?
Th1 O6 N6 O8 179.6(4) . . . . ?
Th1 O7 N6 O6 1.7(5) . . . . ?
Th1 O7 N6 O8 -179.7(4) . . . . ?
Th1 O9 N7 O10 2.6(5) . . . . ?
Th1 O9 N7 O11 -179.6(5) . . . . ?
Th1 O10 N7 O9 -2.6(5) . . . . ?
Th1 O10 N7 O11 179.7(5) . . . . ?
Th1 O12 N8 O13 9.1(5) . . . . ?
Th1 O12 N8 O14 -171.3(5) . . . . ?
Th1 O13 N8 O12 -9.3(5) . . . . ?
Th1 O13 N8 O14 171.1(5) . . . . ?
Th1 N1 C2 C1 -2.5(6) . . . . ?
Th1 N1 C2 C3 -177.6(4) . . . . ?
Th1 N1 C6 C5 178.5(4) . . . . ?
Th1 N1 C6 C7 -1.4(7) . . . . ?
Th1 N2 C7 C6 2.0(7) . . . . ?
Th1 N2 C7 C8 -178.1(4) . . . . ?
Th1 N2 C13 C12 178.2(4) . . . . ?
Th1 N2 C13 C14 -6.5(6) . . . . ?
Cl1 C4 C5 C6 179.9(4) . . . . ?
Cl1 C4 C5 C10 -1.3(8) . . . . ?
Cl2 C11 C12 C13 -178.7(4) . . . . ?
O1 C1 C2 N1 -21.8(7) . . . . ?
O1 C1 C2 C3 153.1(6) . . . . ?
N1 C2 C3 C4 -0.6(9) . . . . ?
N1 C6 C7 N2 -0.3(8) . . . . ?
N1 C6 C7 C8 179.7(5) . . . . ?
N2 C7 C8 C9 -179.8(5) . . . . ?
N2 C7 C8 C11 0.0(9) . . . . ?
N2 C13 C14 O2 -15.2(7) . . . . ?
N2 C13 C14 N4 166.7(5) . . . . ?
N3 C1 C2 N1 159.3(5) . . . . ?
N3 C1 C2 C3 -25.8(9) . . . . ?
N3 C17 C18 C19 176.7(5) . . . . ?
N3 C17 C22 C21 -176.1(5) . . . . ?
N4 C26 C27 C28 174.8(5) . . . . ?
N4 C26 C31 C30 -174.6(6) . . . . ?
C1 N3 C15 C16 89.8(6) . . . . ?
C1 N3 C17 C18 -65.7(7) . . . . ?
C1 N3 C17 C22 113.6(6) . . . . ?
C1 C2 C3 C4 -175.0(5) . . . . ?
C2 N1 C6 C5 3.6(8) . . . . ?
C2 N1 C6 C7 -176.3(5) . . . . ?
C2 C3 C4 Cl1 -178.8(4) . . . . ?
C2 C3 C4 C5 2.8(9) . . . . ?
C3 C4 C5 C6 -1.7(8) . . . . ?
C3 C4 C5 C10 177.1(6) . . . . ?
C4 C5 C6 N1 -1.5(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C4 C5 C10 C9 -177.4(6) . . . . ?
C5 C6 C7 N2 179.7(5) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 N1 C2 C1 172.6(5) . . . . ?
C6 N1 C2 C3 -2.5(8) . . . . ?
C6 C5 C10 C9 1.4(9) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C11 180.0(5) . . . . ?
C7 N2 C13 C12 -2.2(8) . . . . ?
C7 N2 C13 C14 173.1(5) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C7 C8 C11 Cl2 178.9(4) . . . . ?
C7 C8 C11 C12 -2.5(9) . . . . ?
C8 C9 C10 C5 -1.6(9) . . . . ?
C8 C11 C12 C13 2.7(9) . . . . ?
C9 C8 C11 Cl2 -1.3(9) . . . . ?
C9 C8 C11 C12 177.3(6) . . . . ?
C10 C5 C6 N1 179.6(5) . . . . ?
C10 C5 C6 C7 -0.5(8) . . . . ?
C11 C8 C9 C10 -179.0(6) . . . . ?
C11 C12 C13 N2 -0.2(9) . . . . ?
C11 C12 C13 C14 -174.8(6) . . . . ?
C12 C13 C14 O2 159.9(6) . . . . ?
C12 C13 C14 N4 -18.2(10) . . . . ?
C13 N2 C7 C6 -177.6(5) . . . . ?
C13 N2 C7 C8 2.3(9) . . . . ?
C14 N4 C24 C25 95.3(6) . . . . ?
C14 N4 C26 C27 107.6(7) . . . . ?
C14 N4 C26 C31 -75.6(8) . . . . ?
C15 N3 C1 O1 -0.7(8) . . . . ?
C15 N3 C1 C2 178.2(4) . . . . ?
C15 N3 C17 C18 105.2(6) . . . . ?
C15 N3 C17 C22 -75.5(6) . . . . ?
C17 N3 C1 O1 170.1(5) . . . . ?
C17 N3 C1 C2 -11.0(8) . . . . ?
C17 N3 C15 C16 -81.6(6) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C18 C17 C22 C21 3.2(8) . . . . ?
C18 C19 C20 C21 3.1(9) . . . . ?
C18 C19 C20 C23 -175.9(6) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C20 C21 C22 C17 -0.6(9) . . . . ?
C22 C17 C18 C19 -2.6(8) . . . . ?
C23 C20 C21 C22 176.6(6) . . . . ?
C24 N4 C14 O2 -3.0(8) . . . . ?
C24 N4 C14 C13 175.0(5) . . . . ?
C24 N4 C26 C27 -77.1(7) . . . . ?
C24 N4 C26 C31 99.8(7) . . . . ?
C26 N4 C14 O2 172.4(5) . . . . ?
C26 N4 C14 C13 -9.7(9) . . . . ?
C26 N4 C24 C25 -80.5(6) . . . . ?
C26 C27 C28 C29 -0.1(10) . . . . ?
C27 C26 C31 C30 2.3(10) . . . . ?
C27 C28 C29 C30 2.0(11) . . . . ?
C27 C28 C29 C32 -178.8(7) . . . . ?
C28 C29 C30 C31 -1.8(12) . . . . ?
C29 C30 C31 C26 -0.3(12) . . . . ?
C31 C26 C27 C28 -2.1(9) . . . . ?
C32 C29 C30 C31 179.0(8) . . . . ?
Th2 O15 C33 N11 139.5(4) . . . . ?
Th2 O15 C33 C34 -39.4(6) . . . . ?
Th2 O16 C46 N12 141.1(4) . . . . ?
Th2 O16 C46 C45 -40.8(6) . . . . ?
Th2 O17 N13 O18 -12.5(4) . . . . ?
Th2 O17 N13 O19 167.3(4) . . . . ?
Th2 O18 N13 O17 12.6(4) . . . . ?
Th2 O18 N13 O19 -167.1(4) . . . . ?
Th2 O20 N14 O21 1.7(5) . . . . ?
Th2 O20 N14 O22 -176.9(5) . . . . ?
Th2 O21 N14 O20 -1.7(5) . . . . ?
Th2 O21 N14 O22 176.9(5) . . . . ?
Th2 O23 N15 O24 1.0(5) . . . . ?
Th2 O23 N15 O25 -178.2(4) . . . . ?
Th2 O24 N15 O23 -1.0(5) . . . . ?
Th2 O24 N15 O25 178.2(5) . . . . ?
Th2 O26 N16 O27 -0.7(5) . . . . ?
Th2 O26 N16 O28 179.6(4) . . . . ?
Th2 O27 N16 O26 0.7(5) . . . . ?
Th2 O27 N16 O28 -179.6(4) . . . . ?
Th2 N9 C34 C33 0.9(6) . . . . ?
Th2 N9 C34 C35 176.0(4) . . . . ?
Th2 N9 C38 C37 179.9(4) . . . . ?
Th2 N9 C38 C39 0.0(6) . . . . ?
Th2 N10 C39 C38 1.6(6) . . . . ?
Th2 N10 C39 C40 -177.7(4) . . . . ?
Th2 N10 C45 C44 175.8(4) . . . . ?
Th2 N10 C45 C46 2.8(6) . . . . ?
Cl3 C36 C37 C38 -179.9(4) . . . . ?
Cl3 C36 C37 C42 2.1(8) . . . . ?
Cl4 C43 C44 C45 176.3(4) . . . . ?
O15 C33 C34 N9 22.1(7) . . . . ?
O15 C33 C34 C35 -152.7(5) . . . . ?
N9 C34 C35 C36 4.9(8) . . . . ?
N9 C38 C39 N10 -1.0(7) . . . . ?
N9 C38 C39 C40 178.4(5) . . . . ?
N10 C39 C40 C41 -179.6(5) . . . . ?
N10 C39 C40 C43 1.0(8) . . . . ?
N10 C45 C46 O16 22.4(7) . . . . ?
N10 C45 C46 N12 -159.5(5) . . . . ?
N11 C33 C34 N9 -156.8(5) . . . . ?
N11 C33 C34 C35 28.4(8) . . . . ?
N11 C49 C50 C51 179.0(5) . . . . ?
N11 C49 C54 C53 -177.2(5) . . . . ?
N12 C58 C59 C60 -176.7(5) . . . . ?
N12 C58 C63 C62 176.6(5) . . . . ?
C33 N11 C47 C48 -92.7(6) . . . . ?
C33 N11 C49 C50 61.6(8) . . . . ?
C33 N11 C49 C54 -120.8(6) . . . . ?
C33 C34 C35 C36 179.1(5) . . . . ?
C34 N9 C38 C37 -3.2(8) . . . . ?
C34 N9 C38 C39 176.8(5) . . . . ?
C34 C35 C36 Cl3 176.0(4) . . . . ?
C34 C35 C36 C37 -4.6(8) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C35 C36 C37 C42 -177.3(5) . . . . ?
C36 C37 C38 N9 3.3(8) . . . . ?
C36 C37 C38 C39 -176.7(5) . . . . ?
C36 C37 C42 C41 177.2(5) . . . . ?
C37 C38 C39 N10 179.1(4) . . . . ?
C37 C38 C39 C40 -1.6(8) . . . . ?
C38 N9 C34 C33 -176.0(4) . . . . ?
C38 N9 C34 C35 -1.0(8) . . . . ?
C38 C37 C42 C41 -0.8(8) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C38 C39 C40 C43 -178.3(5) . . . . ?
C39 N10 C45 C44 -1.5(8) . . . . ?
C39 N10 C45 C46 -174.6(4) . . . . ?
C39 C40 C41 C42 -0.4(8) . . . . ?
C39 C40 C43 Cl4 -178.2(4) . . . . ?
C39 C40 C43 C44 0.5(8) . . . . ?
C40 C41 C42 C37 0.2(8) . . . . ?
C40 C43 C44 C45 -2.4(8) . . . . ?
C41 C40 C43 Cl4 2.5(8) . . . . ?
C41 C40 C43 C44 -178.8(5) . . . . ?
C42 C37 C38 N9 -178.5(5) . . . . ?
C42 C37 C38 C39 1.4(8) . . . . ?
C43 C40 C41 C42 178.9(5) . . . . ?
C43 C44 C45 N10 3.0(8) . . . . ?
C43 C44 C45 C46 175.1(5) . . . . ?
C44 C45 C46 O16 -150.4(5) . . . . ?
C44 C45 C46 N12 27.6(8) . . . . ?
C45 N10 C39 C38 178.8(5) . . . . ?
C45 N10 C39 C40 -0.5(8) . . . . ?
C46 N12 C56 C57 -98.2(6) . . . . ?
C46 N12 C58 C59 56.0(7) . . . . ?
C46 N12 C58 C63 -121.7(6) . . . . ?
C47 N11 C33 O15 -0.4(8) . . . . ?
C47 N11 C33 C34 178.4(5) . . . . ?
C47 N11 C49 C50 -111.0(6) . . . . ?
C47 N11 C49 C54 66.7(7) . . . . ?
C49 N11 C33 O15 -172.8(5) . . . . ?
C49 N11 C33 C34 6.0(9) . . . . ?
C49 N11 C47 C48 80.3(6) . . . . ?
C49 C50 C51 C52 -2.7(9) . . . . ?
C50 C49 C54 C53 0.4(9) . . . . ?
C50 C51 C52 C53 2.1(9) . . . . ?
C50 C51 C52 C55 -176.0(5) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C52 C53 C54 C49 -1.0(10) . . . . ?
C54 C49 C50 C51 1.4(9) . . . . ?
C55 C52 C53 C54 177.9(6) . . . . ?
C56 N12 C46 O16 9.3(8) . . . . ?
C56 N12 C46 C45 -168.6(5) . . . . ?
C56 N12 C58 C59 -116.9(6) . . . . ?
C56 N12 C58 C63 65.5(7) . . . . ?
C58 N12 C46 O16 -163.4(5) . . . . ?
C58 N12 C46 C45 18.6(8) . . . . ?
C58 N12 C56 C57 74.9(6) . . . . ?
C58 C59 C60 C61 0.3(9) . . . . ?
C59 C58 C63 C62 -1.0(9) . . . . ?
C59 C60 C61 C62 -1.3(10) . . . . ?
C59 C60 C61 C64 178.7(6) . . . . ?
C60 C61 C62 C63 1.2(10) . . . . ?
C61 C62 C63 C58 -0.1(9) . . . . ?
C63 C58 C59 C60 0.9(8) . . . . ?
C64 C61 C62 C63 -178.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.847 956.6 216.2 '4 CH3CN,2 CHCl3,2 H2O'
2 0.300 -0.042 0.750 7.3 0.0 ?
3 0.700 0.042 0.250 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uth_14
_database_code_depnum_ccdc_archive 'CCDC 2504115'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H28 Cl2 N5 O7 U), N6 O18 Th'
_chemical_formula_sum            'C68 H56 Cl4 N16 O32 Th U2'
_chemical_formula_weight         2459.18
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3179(5)
_cell_length_b                   10.8403(4)
_cell_length_c                   31.2259(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.3840(10)
_cell_angle_gamma                90
_cell_volume                     4508.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.523
_cell_measurement_theta_min      2.506
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    5.434
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.5922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            60599
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9045
_reflns_number_total             10730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+13.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C28(H28)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C12(H12), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.48178(2) 0.35069(2) 0.71620(2) 0.01916(5) Uani 1 1 d . . . . .
Cl1 Cl 0.10025(9) -0.01022(11) 0.61878(4) 0.0361(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31113(10) 0.56116(11) 0.51420(3) 0.0345(3) Uani 1 1 d . . . . .
O1 O 0.4328(2) 0.1585(3) 0.74801(9) 0.0228(6) Uani 1 1 d . . . . .
O2 O 0.5478(2) 0.5395(3) 0.68604(9) 0.0263(7) Uani 1 1 d . . . . .
O3 O 0.3691(2) 0.4207(3) 0.73402(9) 0.0244(6) Uani 1 1 d . . . . .
O4 O 0.5909(2) 0.2776(3) 0.69678(10) 0.0277(7) Uani 1 1 d . . . . .
O5 O 0.5360(2) 0.3133(3) 0.79107(9) 0.0284(7) Uani 1 1 d . . . . .
O6 O 0.5724(2) 0.4915(3) 0.76554(10) 0.0265(7) Uani 1 1 d . . . . .
O7 O 0.6107(3) 0.4488(3) 0.83218(10) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.3631(3) 0.2005(3) 0.67243(11) 0.0204(7) Uani 1 1 d . . . . .
N2 N 0.4314(3) 0.4061(3) 0.63779(11) 0.0212(7) Uani 1 1 d . . . . .
N3 N 0.3835(3) -0.0400(3) 0.75004(10) 0.0201(7) Uani 1 1 d . . . . .
N4 N 0.6337(3) 0.6119(3) 0.62898(11) 0.0247(8) Uani 1 1 d . . . . .
N5 N 0.5752(3) 0.4199(3) 0.79808(12) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.3856(3) 0.0696(4) 0.73149(13) 0.0214(8) Uani 1 1 d . . . . .
C2 C 0.3309(3) 0.0961(4) 0.69056(13) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.2491(3) 0.0294(4) 0.67465(14) 0.0238(9) Uani 1 1 d . . . . .
H3 H 0.2258 -0.0419 0.6892 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2028(3) 0.0687(4) 0.63756(14) 0.0245(9) Uani 1 1 d . . . . .
C5 C 0.2378(3) 0.1738(4) 0.61606(13) 0.0219(9) Uani 1 1 d . . . . .
C6 C 0.3179(3) 0.2374(4) 0.63582(12) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.3564(3) 0.3488(4) 0.61673(13) 0.0213(8) Uani 1 1 d . . . . .
C8 C 0.3137(3) 0.3907(4) 0.57800(13) 0.0234(9) Uani 1 1 d . . . . .
C9 C 0.2314(3) 0.3263(4) 0.55915(14) 0.0271(10) Uani 1 1 d . . . . .
H9 H 0.2016 0.3566 0.5335 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1953(3) 0.2226(4) 0.57742(13) 0.0260(9) Uani 1 1 d . . . . .
H10 H 0.1403 0.1811 0.5643 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3576(4) 0.4984(4) 0.56077(14) 0.0274(10) Uani 1 1 d . . . . .
C12 C 0.4372(3) 0.5550(4) 0.58079(14) 0.0259(9) Uani 1 1 d . . . . .
H12 H 0.4674 0.6265 0.5689 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4726(3) 0.5042(4) 0.61927(13) 0.0223(9) Uani 1 1 d . . . . .
C14 C 0.5558(3) 0.5556(4) 0.64619(14) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.3587(3) -0.1606(4) 0.72952(14) 0.0254(9) Uani 1 1 d . . . . .
H15A H 0.3766 -0.1607 0.6988 0.031 Uiso 1 1 calc R U . . .
H15B H 0.2865 -0.1804 0.7324 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4234(4) -0.2500(4) 0.75472(14) 0.0284(10) Uani 1 1 d . . . . .
H16A H 0.4930 -0.2518 0.7437 0.034 Uiso 1 1 calc R U . . .
H16B H 0.3952 -0.3345 0.7538 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4199(4) -0.1970(4) 0.79975(15) 0.0303(10) Uani 1 1 d . . . . .
H17A H 0.4754 -0.2298 0.8176 0.036 Uiso 1 1 calc R U . . .
H17B H 0.3552 -0.2162 0.8137 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4315(3) -0.0581(4) 0.79278(13) 0.0234(9) Uani 1 1 d . . . . .
H18 H 0.5046 -0.0389 0.7903 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3877(3) 0.0230(4) 0.82757(14) 0.0249(9) Uani 1 1 d . . . . .
C20 C 0.2943(3) 0.0784(4) 0.82400(14) 0.0272(9) Uani 1 1 d . . . . .
H20 H 0.2540 0.0647 0.7992 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2595(4) 0.1542(4) 0.85676(15) 0.0330(10) Uani 1 1 d . . . . .
H21 H 0.1958 0.1929 0.8541 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3169(4) 0.1729(5) 0.89281(16) 0.0401(13) Uani 1 1 d . . . . .
H22 H 0.2931 0.2256 0.9148 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4086(4) 0.1161(6) 0.89730(17) 0.0476(14) Uani 1 1 d . . . . .
H23 H 0.4473 0.1281 0.9226 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4447(4) 0.0410(5) 0.86463(16) 0.0391(12) Uani 1 1 d . . . . .
H24 H 0.5082 0.0019 0.8676 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6643(4) 0.6077(5) 0.58342(15) 0.0332(11) Uani 1 1 d . . . . .
H25A H 0.6418 0.6822 0.5678 0.040 Uiso 1 1 calc R U . . .
H25B H 0.6375 0.5334 0.5689 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7782(4) 0.6028(5) 0.58714(17) 0.0428(13) Uani 1 1 d . . . . .
H26A H 0.8019 0.5181 0.5934 0.051 Uiso 1 1 calc R U . . .
H26B H 0.8105 0.6325 0.5606 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7991(4) 0.6891(5) 0.62441(17) 0.0374(12) Uani 1 1 d . . . . .
H27A H 0.7953 0.7764 0.6152 0.045 Uiso 1 1 calc R U . . .
H27B H 0.8664 0.6734 0.6369 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7161(3) 0.6593(4) 0.65690(15) 0.0274(9) Uani 1 1 d . . . . .
H28 H 0.7395 0.5923 0.6766 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6841(3) 0.7705(4) 0.68294(14) 0.0238(9) Uani 1 1 d . . . . .
C30 C 0.7114(3) 0.7806(4) 0.72537(14) 0.0284(10) Uani 1 1 d . . . . .
H30 H 0.7442 0.7139 0.7394 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6908(3) 0.8884(5) 0.74780(16) 0.0329(11) Uani 1 1 d . . . . .
H31 H 0.7109 0.8960 0.7769 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6411(3) 0.9844(4) 0.72786(16) 0.0326(11) Uani 1 1 d . . . . .
H32 H 0.6283 1.0585 0.7431 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6100(4) 0.9730(4) 0.68586(17) 0.0349(11) Uani 1 1 d . . . . .
H33 H 0.5731 1.0376 0.6725 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6329(3) 0.8666(4) 0.66318(15) 0.0304(10) Uani 1 1 d . . . . .
H34 H 0.6134 0.8596 0.6340 0.036 Uiso 1 1 calc R U . . .
Th1 Th 0.5000 0.0000 0.5000 0.03209(7) Uani 1 2 d S . P . .
O8 O 0.4299(3) -0.1566(3) 0.55322(11) 0.0395(9) Uani 1 1 d . . . . .
O9 O 0.4643(3) 0.0205(3) 0.58092(10) 0.0360(8) Uani 1 1 d . . . . .
O10 O 0.4030(3) -0.1244(4) 0.62087(11) 0.0416(9) Uani 1 1 d . . . . .
O11 O 0.3146(3) 0.0377(3) 0.51684(11) 0.0418(9) Uani 1 1 d . . . . .
O12 O 0.3649(3) 0.1065(3) 0.45580(11) 0.0455(9) Uani 1 1 d . . . . .
O13 O 0.2087(3) 0.1318(4) 0.47425(13) 0.0618(12) Uani 1 1 d . . . . .
O14 O 0.4696(3) 0.2224(3) 0.52496(12) 0.0414(9) Uani 1 1 d . . . . .
O15 O 0.6191(3) 0.1501(3) 0.53717(12) 0.0418(9) Uani 1 1 d . . . . .
O16 O 0.5752(3) 0.3232(3) 0.56659(12) 0.0500(11) Uani 1 1 d . . . . .
N6 N 0.4311(3) -0.0874(4) 0.58634(13) 0.0343(9) Uani 1 1 d . . . . .
N7 N 0.2926(4) 0.0932(4) 0.48180(15) 0.0442(11) Uani 1 1 d . . . . .
N8 N 0.5540(4) 0.2355(4) 0.54356(14) 0.0401(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O1 2.401(3) . ?
U1 O2 2.421(3) . ?
U1 O3 1.774(3) . ?
U1 O4 1.767(3) . ?
U1 O5 2.476(3) . ?
U1 O6 2.477(3) . ?
U1 N1 2.643(4) . ?
U1 N2 2.604(3) . ?
Cl1 C4 1.712(5) . ?
Cl2 C11 1.717(4) . ?
O1 C1 1.259(5) . ?
O2 C14 1.262(5) . ?
O5 N5 1.287(5) . ?
O6 N5 1.279(5) . ?
O7 N5 1.203(5) . ?
N1 C2 1.338(5) . ?
N1 C6 1.349(5) . ?
N2 C7 1.344(5) . ?
N2 C13 1.331(5) . ?
N3 C1 1.322(5) . ?
N3 C15 1.492(5) . ?
N3 C18 1.488(5) . ?
N4 C14 1.320(5) . ?
N4 C25 1.484(5) . ?
N4 C28 1.488(6) . ?
C1 C2 1.495(6) . ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C4 C5 1.403(6) . ?
C5 C6 1.408(6) . ?
C5 C10 1.432(6) . ?
C6 C7 1.443(6) . ?
C7 C8 1.408(6) . ?
C8 C9 1.423(6) . ?
C8 C11 1.414(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(6) . ?
C13 C14 1.494(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.517(6) . ?
C19 C20 1.384(6) . ?
C19 C24 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.517(6) . ?
C29 C30 1.376(6) . ?
C29 C34 1.388(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9500 . ?
Th1 O8 2.557(3) . ?
Th1 O8 2.557(3) 3_656 ?
Th1 O9 2.584(3) . ?
Th1 O9 2.584(3) 3_656 ?
Th1 O11 2.560(4) . ?
Th1 O11 2.560(4) 3_656 ?
Th1 O12 2.538(4) . ?
Th1 O12 2.538(4) 3_656 ?
Th1 O14 2.566(3) . ?
Th1 O14 2.566(3) 3_656 ?
Th1 O15 2.547(4) . ?
Th1 O15 2.547(4) 3_656 ?
O8 N6 1.277(5) . ?
O9 N6 1.263(5) . ?
O10 N6 1.211(5) . ?
O11 N7 1.281(6) . ?
O12 N7 1.271(6) . ?
O13 N7 1.216(6) . ?
O14 N8 1.270(6) . ?
O15 N8 1.285(5) . ?
O16 N8 1.224(5) . ?

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
O1 U1 O2 174.43(10) . . ?
O1 U1 O5 62.96(10) . . ?
O1 U1 O6 114.23(10) . . ?
O1 U1 N1 61.06(10) . . ?
O1 U1 N2 121.33(10) . . ?
O2 U1 O5 113.68(10) . . ?
O2 U1 O6 62.88(10) . . ?
O2 U1 N1 122.48(10) . . ?
O2 U1 N2 62.06(11) . . ?
O3 U1 O1 90.50(12) . . ?
O3 U1 O2 94.04(12) . . ?
O3 U1 O5 90.90(12) . . ?
O3 U1 O6 87.18(12) . . ?
O3 U1 N1 85.52(12) . . ?
O3 U1 N2 89.03(12) . . ?
O4 U1 O1 88.81(12) . . ?
O4 U1 O2 86.78(12) . . ?
O4 U1 O3 177.56(14) . . ?
O4 U1 O5 90.87(13) . . ?
O4 U1 O6 95.23(12) . . ?
O4 U1 N1 92.11(12) . . ?
O4 U1 N2 89.33(12) . . ?
O5 U1 O6 51.39(10) . . ?
O5 U1 N1 123.85(10) . . ?
O5 U1 N2 175.71(10) . . ?
O6 U1 N1 171.24(10) . . ?
O6 U1 N2 124.34(10) . . ?
N2 U1 N1 60.42(11) . . ?
C1 O1 U1 129.1(3) . . ?
C14 O2 U1 122.3(3) . . ?
N5 O5 U1 97.4(2) . . ?
N5 O6 U1 97.6(2) . . ?
C2 N1 U1 119.6(3) . . ?
C2 N1 C6 117.8(4) . . ?
C6 N1 U1 121.2(3) . . ?
C7 N2 U1 122.7(3) . . ?
C13 N2 U1 119.2(3) . . ?
C13 N2 C7 117.6(4) . . ?
C1 N3 C15 127.2(3) . . ?
C1 N3 C18 120.1(4) . . ?
C18 N3 C15 111.2(3) . . ?
C14 N4 C25 126.7(4) . . ?
C14 N4 C28 119.9(4) . . ?
C25 N4 C28 111.4(3) . . ?
O5 N5 U1 56.80(19) . . ?
O6 N5 U1 56.8(2) . . ?
O6 N5 O5 113.6(3) . . ?
O7 N5 U1 178.0(3) . . ?
O7 N5 O5 122.7(4) . . ?
O7 N5 O6 123.7(4) . . ?
O1 C1 N3 121.3(4) . . ?
O1 C1 C2 116.2(4) . . ?
N3 C1 C2 122.4(4) . . ?
N1 C2 C1 111.7(4) . . ?
N1 C2 C3 122.6(4) . . ?
C3 C2 C1 125.4(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 Cl1 119.1(3) . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 Cl1 120.6(3) . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 C10 124.9(4) . . ?
C6 C5 C10 118.8(4) . . ?
N1 C6 C5 124.0(4) . . ?
N1 C6 C7 116.1(4) . . ?
C5 C6 C7 120.0(4) . . ?
N2 C7 C6 116.7(4) . . ?
N2 C7 C8 124.5(4) . . ?
C8 C7 C6 118.8(4) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 C11 115.3(4) . . ?
C11 C8 C9 124.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C8 C11 Cl2 120.2(4) . . ?
C12 C11 Cl2 118.8(3) . . ?
C12 C11 C8 121.1(4) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(4) . . ?
C13 C12 H12 121.0 . . ?
N2 C13 C12 123.3(4) . . ?
N2 C13 C14 111.1(4) . . ?
C12 C13 C14 125.5(4) . . ?
O2 C14 N4 122.5(4) . . ?
O2 C14 C13 115.8(4) . . ?
N4 C14 C13 121.7(4) . . ?
N3 C15 H15A 111.3 . . ?
N3 C15 H15B 111.3 . . ?
N3 C15 C16 102.4(3) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C15 C16 C17 102.6(4) . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C16 C17 C18 103.7(4) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
N3 C18 C17 102.4(3) . . ?
N3 C18 H18 108.4 . . ?
N3 C18 C19 113.7(3) . . ?
C17 C18 H18 108.4 . . ?
C19 C18 C17 115.4(4) . . ?
C19 C18 H18 108.4 . . ?
C20 C19 C18 122.9(4) . . ?
C20 C19 C24 119.4(4) . . ?
C24 C19 C18 117.8(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.1(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N4 C25 H25A 111.4 . . ?
N4 C25 H25B 111.4 . . ?
N4 C25 C26 102.0(4) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 C25 102.4(4) . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C26 C27 C28 104.3(4) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
N4 C28 C27 102.5(4) . . ?
N4 C28 H28 109.6 . . ?
N4 C28 C29 112.3(4) . . ?
C27 C28 H28 109.6 . . ?
C29 C28 C27 113.0(4) . . ?
C29 C28 H28 109.6 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 C34 119.6(4) . . ?
C34 C29 C28 119.8(4) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.4(4) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
O8 Th1 O8 180.0 . 3_656 ?
O8 Th1 O9 130.46(11) . 3_656 ?
O8 Th1 O9 49.54(11) 3_656 3_656 ?
O8 Th1 O9 49.54(11) . . ?
O8 Th1 O9 130.46(11) 3_656 . ?
O8 Th1 O11 67.39(11) 3_656 3_656 ?
O8 Th1 O11 67.39(11) . . ?
O8 Th1 O11 112.61(11) . 3_656 ?
O8 Th1 O11 112.61(11) 3_656 . ?
O8 Th1 O14 111.55(11) . . ?
O8 Th1 O14 68.45(11) . 3_656 ?
O8 Th1 O14 68.45(11) 3_656 . ?
O8 Th1 O14 111.55(11) 3_656 3_656 ?
O9 Th1 O9 180.0 3_656 . ?
O11 Th1 O9 66.51(12) . . ?
O11 Th1 O9 113.49(12) . 3_656 ?
O11 Th1 O9 66.51(12) 3_656 3_656 ?
O11 Th1 O9 113.49(12) 3_656 . ?
O11 Th1 O11 180.0 . 3_656 ?
O11 Th1 O14 111.49(12) . 3_656 ?
O11 Th1 O14 68.51(12) . . ?
O11 Th1 O14 111.49(12) 3_656 . ?
O11 Th1 O14 68.51(12) 3_656 3_656 ?
O12 Th1 O8 66.75(12) 3_656 . ?
O12 Th1 O8 66.75(12) . 3_656 ?
O12 Th1 O8 113.25(13) 3_656 3_656 ?
O12 Th1 O8 113.25(12) . . ?
O12 Th1 O9 110.99(11) 3_656 3_656 ?
O12 Th1 O9 69.01(11) . 3_656 ?
O12 Th1 O9 110.99(11) . . ?
O12 Th1 O9 69.01(11) 3_656 . ?
O12 Th1 O11 129.94(11) 3_656 . ?
O12 Th1 O11 50.07(11) . . ?
O12 Th1 O11 50.06(11) 3_656 3_656 ?
O12 Th1 O11 129.94(11) . 3_656 ?
O12 Th1 O12 180.00(14) 3_656 . ?
O12 Th1 O14 112.00(13) . 3_656 ?
O12 Th1 O14 67.99(13) . . ?
O12 Th1 O14 68.00(13) 3_656 3_656 ?
O12 Th1 O14 112.01(13) 3_656 . ?
O12 Th1 O15 113.22(12) 3_656 3_656 ?
O12 Th1 O15 66.78(12) . 3_656 ?
O12 Th1 O15 113.22(12) . . ?
O12 Th1 O15 66.78(12) 3_656 . ?
O14 Th1 O9 65.91(11) . . ?
O14 Th1 O9 114.09(11) 3_656 . ?
O14 Th1 O9 65.91(11) 3_656 3_656 ?
O14 Th1 O9 114.09(11) . 3_656 ?
O14 Th1 O14 180.0 . 3_656 ?
O15 Th1 O8 69.07(12) 3_656 . ?
O15 Th1 O8 69.07(12) . 3_656 ?
O15 Th1 O8 110.93(12) 3_656 3_656 ?
O15 Th1 O8 110.93(12) . . ?
O15 Th1 O9 112.49(11) 3_656 . ?
O15 Th1 O9 67.51(11) . . ?
O15 Th1 O9 67.51(11) 3_656 3_656 ?
O15 Th1 O9 112.49(11) . 3_656 ?
O15 Th1 O11 113.76(11) 3_656 3_656 ?
O15 Th1 O11 66.24(11) 3_656 . ?
O15 Th1 O11 113.76(11) . . ?
O15 Th1 O11 66.24(11) . 3_656 ?
O15 Th1 O14 129.77(12) . 3_656 ?
O15 Th1 O14 129.77(12) 3_656 . ?
O15 Th1 O14 50.23(12) . . ?
O15 Th1 O14 50.23(12) 3_656 3_656 ?
O15 Th1 O15 180.0 . 3_656 ?
N6 O8 Th1 97.7(3) . . ?
N6 O9 Th1 96.8(3) . . ?
N7 O11 Th1 96.6(3) . . ?
N7 O12 Th1 97.9(3) . . ?
N8 O14 Th1 95.9(3) . . ?
N8 O15 Th1 96.5(3) . . ?
O8 N6 Th1 57.4(2) . . ?
O9 N6 Th1 58.6(2) . . ?
O9 N6 O8 116.0(4) . . ?
O10 N6 Th1 179.0(4) . . ?
O10 N6 O8 121.6(4) . . ?
O10 N6 O9 122.4(4) . . ?
O11 N7 Th1 58.2(3) . . ?
O12 N7 Th1 57.2(3) . . ?
O12 N7 O11 115.4(5) . . ?
O13 N7 Th1 179.5(5) . . ?
O13 N7 O11 122.2(5) . . ?
O13 N7 O12 122.5(5) . . ?
O14 N8 Th1 59.0(2) . . ?
O14 N8 O15 116.4(4) . . ?
O15 N8 Th1 58.2(2) . . ?
O16 N8 Th1 171.2(3) . . ?
O16 N8 O14 123.8(5) . . ?
O16 N8 O15 119.9(5) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 N3 164.8(3) . . . . ?
U1 O1 C1 C2 -16.4(5) . . . . ?
U1 O2 C14 N4 -140.5(3) . . . . ?
U1 O2 C14 C13 38.0(5) . . . . ?
U1 O5 N5 O6 -2.1(3) . . . . ?
U1 O5 N5 O7 177.7(3) . . . . ?
U1 O6 N5 O5 2.1(3) . . . . ?
U1 O6 N5 O7 -177.7(3) . . . . ?
U1 N1 C2 C1 -11.2(4) . . . . ?
U1 N1 C2 C3 162.6(3) . . . . ?
U1 N1 C6 C5 -165.5(3) . . . . ?
U1 N1 C6 C7 14.8(4) . . . . ?
U1 N2 C7 C6 -12.6(5) . . . . ?
U1 N2 C7 C8 167.0(3) . . . . ?
U1 N2 C13 C12 -167.5(3) . . . . ?
U1 N2 C13 C14 9.0(4) . . . . ?
Cl1 C4 C5 C6 175.4(3) . . . . ?
Cl1 C4 C5 C10 -1.4(6) . . . . ?
Cl2 C11 C12 C13 178.5(3) . . . . ?
O1 C1 C2 N1 16.8(5) . . . . ?
O1 C1 C2 C3 -156.8(4) . . . . ?
N1 C2 C3 C4 3.6(6) . . . . ?
N1 C6 C7 N2 -1.6(5) . . . . ?
N1 C6 C7 C8 178.7(4) . . . . ?
N2 C7 C8 C9 -177.2(4) . . . . ?
N2 C7 C8 C11 2.1(6) . . . . ?
N2 C13 C14 O2 -29.0(5) . . . . ?
N2 C13 C14 N4 149.5(4) . . . . ?
N3 C1 C2 N1 -164.4(4) . . . . ?
N3 C1 C2 C3 21.9(6) . . . . ?
N3 C15 C16 C17 36.4(4) . . . . ?
N3 C18 C19 C20 19.2(6) . . . . ?
N3 C18 C19 C24 -161.2(4) . . . . ?
N4 C25 C26 C27 -38.3(5) . . . . ?
N4 C28 C29 C30 137.4(4) . . . . ?
N4 C28 C29 C34 -46.9(5) . . . . ?
C1 N3 C15 C16 148.0(4) . . . . ?
C1 N3 C18 C17 -175.1(4) . . . . ?
C1 N3 C18 C19 59.8(5) . . . . ?
C1 C2 C3 C4 176.5(4) . . . . ?
C2 N1 C6 C5 1.2(6) . . . . ?
C2 N1 C6 C7 -178.5(3) . . . . ?
C2 C3 C4 Cl1 -178.1(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -3.0(6) . . . . ?
C3 C4 C5 C10 -179.9(4) . . . . ?
C4 C5 C6 N1 2.4(6) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C4 C5 C10 C9 178.1(4) . . . . ?
C5 C6 C7 N2 178.6(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 N1 C2 C1 -178.1(3) . . . . ?
C6 N1 C2 C3 -4.3(6) . . . . ?
C6 C5 C10 C9 1.4(6) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C6 C7 C8 C11 -178.2(4) . . . . ?
C7 N2 C13 C12 4.6(6) . . . . ?
C7 N2 C13 C14 -178.9(3) . . . . ?
C7 C8 C9 C10 -2.0(6) . . . . ?
C7 C8 C11 Cl2 -178.7(3) . . . . ?
C7 C8 C11 C12 1.0(6) . . . . ?
C8 C9 C10 C5 0.0(7) . . . . ?
C8 C11 C12 C13 -1.2(6) . . . . ?
C9 C8 C11 Cl2 0.6(6) . . . . ?
C9 C8 C11 C12 -179.8(4) . . . . ?
C10 C5 C6 N1 179.4(4) . . . . ?
C10 C5 C6 C7 -0.9(6) . . . . ?
C11 C8 C9 C10 178.8(4) . . . . ?
C11 C12 C13 N2 -1.7(6) . . . . ?
C11 C12 C13 C14 -177.7(4) . . . . ?
C12 C13 C14 O2 147.4(4) . . . . ?
C12 C13 C14 N4 -34.1(6) . . . . ?
C13 N2 C7 C6 175.5(3) . . . . ?
C13 N2 C7 C8 -4.9(6) . . . . ?
C14 N4 C25 C26 -141.5(5) . . . . ?
C14 N4 C28 C27 167.6(4) . . . . ?
C14 N4 C28 C29 -70.8(5) . . . . ?
C15 N3 C1 O1 -160.4(4) . . . . ?
C15 N3 C1 C2 21.0(6) . . . . ?
C15 N3 C18 C17 -8.1(4) . . . . ?
C15 N3 C18 C19 -133.2(4) . . . . ?
C15 C16 C17 C18 -42.6(4) . . . . ?
C16 C17 C18 N3 30.9(4) . . . . ?
C16 C17 C18 C19 154.8(4) . . . . ?
C17 C18 C19 C20 -98.6(5) . . . . ?
C17 C18 C19 C24 80.9(5) . . . . ?
C18 N3 C1 O1 4.4(6) . . . . ?
C18 N3 C1 C2 -174.3(3) . . . . ?
C18 N3 C15 C16 -17.8(4) . . . . ?
C18 C19 C20 C21 -178.5(4) . . . . ?
C18 C19 C24 C23 179.0(5) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C19 C24 C23 -1.4(7) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C21 C22 C23 C24 1.4(8) . . . . ?
C22 C23 C24 C19 -0.3(8) . . . . ?
C24 C19 C20 C21 1.9(7) . . . . ?
C25 N4 C14 O2 162.8(4) . . . . ?
C25 N4 C14 C13 -15.7(7) . . . . ?
C25 N4 C28 C27 2.2(5) . . . . ?
C25 N4 C28 C29 123.9(4) . . . . ?
C25 C26 C27 C28 40.9(5) . . . . ?
C26 C27 C28 N4 -26.6(5) . . . . ?
C26 C27 C28 C29 -147.7(4) . . . . ?
C27 C28 C29 C30 -107.1(5) . . . . ?
C27 C28 C29 C34 68.5(5) . . . . ?
C28 N4 C14 O2 -0.1(6) . . . . ?
C28 N4 C14 C13 -178.6(4) . . . . ?
C28 N4 C25 C26 22.7(5) . . . . ?
C28 C29 C30 C31 173.4(4) . . . . ?
C28 C29 C34 C33 -175.1(4) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C30 C29 C34 C33 0.6(7) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C31 C32 C33 C34 -2.9(7) . . . . ?
C32 C33 C34 C29 2.0(7) . . . . ?
C34 C29 C30 C31 -2.3(6) . . . . ?
Th1 O8 N6 O9 -0.8(4) . . . . ?
Th1 O8 N6 O10 -180.0(4) . . . . ?
Th1 O9 N6 O8 0.8(4) . . . . ?
Th1 O9 N6 O10 179.9(4) . . . . ?
Th1 O11 N7 O12 -0.6(4) . . . . ?
Th1 O11 N7 O13 -179.7(5) . . . . ?
Th1 O12 N7 O11 0.6(5) . . . . ?
Th1 O12 N7 O13 179.7(5) . . . . ?
Th1 O14 N8 O15 9.9(4) . . . . ?
Th1 O14 N8 O16 -170.0(4) . . . . ?
Th1 O15 N8 O14 -10.0(4) . . . . ?
Th1 O15 N8 O16 170.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.613 0.500 410.8 210.2 ?
2 0.500 -0.633 0.000 410.8 210.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2575
_database_code_depnum_ccdc_archive 'CCDC 2499648'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H40 Cl2 N5 O7 U), N6 O18 Th, 2(C7 H8)'
_chemical_formula_sum            'C74 H96 Cl4 N16 O32 Th U2'
_chemical_formula_weight         2571.56
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   31.6621(12)
_cell_length_b                   19.8030(8)
_cell_length_c                   32.2455(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.9240(10)
_cell_angle_gamma                90
_cell_volume                     20170.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.387
_cell_measurement_theta_min      2.191
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    4.862
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.6289.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15738
_reflns_number_total             20699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         20699
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.041
_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)+(0.0434P)²+241.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C121-C115
 1.5 with sigma of 0.01
 C21-C22
 1.54 with sigma of 0.01
 C58-C59 = C59A-C58A = C60A-C59A = C60-C59 = C58A-C57 = C58-C57
 1.54 with sigma of 0.02
 C26A-C25 = C26-C25
 1.54 with sigma of 0.02
 C51-C50 = C51A-C50
 1.54 with sigma of 0.01
 C51-C52 = C52A-C51A
 1.54 with sigma of 0.02
 C60A-C58A
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C51A \\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C51 \\sim C52: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C60) = Uanis(C60A)
Uanis(C58A) = Uanis(C58)
Uanis(C51) = Uanis(C51A)
Uanis(C26) = Uanis(C26A)
4. Others
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
 Sof(H57C)=Sof(H57D)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(2)
 Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59C)=
 Sof(H59D)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(2)
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(3)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(3)
 Fixed Sof: C108(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5)
 H111(0.5) C112(0.5) H112(0.5) C113(0.5) H113(0.5) C114(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C115(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5)
 C118(0.5) H118(0.5) C117(0.5) H117(0.5) C116(0.5) H116(0.5) C121(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C25(H25C,H25D), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50C,H50D), C50(H50A,
 H50B), C51(H51A,H51B), C51A(H51C,H51D), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C57(H57A,H57B), C57(H57C,H57D), C58(H58A,H58B), C58A(H58C,
 H58D), C59(H59A,H59B), C59A(H59C,H59D)
5.b Me refined with riding coordinates:
 C60A(H60D,H60E,H60F), C121(H12A,H12B,H12C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C12(H12), C33(H33), C37(H37), C38(H38), C42(H42),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113), C120(H120), C119(H119),
 C118(H118), C117(H117), C116(H116)
5.d Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106), C108(C109,C110,C111,C112,C113), C115(C120,
 C119,C118,C117,C116)
5.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C26A(H26D,H26E,
 H26F), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C),
 C52A(H52D,H52E,H52F), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C107(H10A,H10B,
 H10C), C114(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.71952(2) 0.62509(2) 0.63805(2) 0.02429(7) Uani 1 1 d . . . . .
U2 U 0.58203(2) 0.48746(2) 0.55413(2) 0.02548(7) Uani 1 1 d . . . . .
Th1 Th 0.69661(2) 0.62433(2) 0.84502(2) 0.02774(7) Uani 1 1 d . . . . .
O101 O 0.67250(18) 0.5907(3) 0.91664(16) 0.0416(14) Uani 1 1 d . . . . .
O102 O 0.67043(19) 0.5115(3) 0.87073(17) 0.0447(15) Uani 1 1 d . . . . .
O103 O 0.6541(2) 0.4884(3) 0.93330(18) 0.0546(17) Uani 1 1 d . . . . .
O104 O 0.77657(19) 0.6307(3) 0.84425(17) 0.0417(14) Uani 1 1 d . . . . .
O105 O 0.75357(18) 0.5610(3) 0.88938(17) 0.0437(14) Uani 1 1 d . . . . .
O106 O 0.82191(19) 0.5771(3) 0.88700(19) 0.0529(17) Uani 1 1 d . . . . .
O107 O 0.72542(19) 0.5245(3) 0.80690(16) 0.0391(14) Uani 1 1 d . . . . .
O108 O 0.66141(18) 0.5514(3) 0.78586(16) 0.0387(13) Uani 1 1 d . . . . .
O109 O 0.6943(2) 0.4717(3) 0.75471(18) 0.0581(19) Uani 1 1 d . . . . .
O110 O 0.72180(18) 0.7358(3) 0.81582(16) 0.0378(13) Uani 1 1 d . . . . .
O111 O 0.71699(18) 0.6538(3) 0.77202(16) 0.0382(13) Uani 1 1 d . . . . .
O112 O 0.7323(2) 0.7550(3) 0.75105(17) 0.0461(15) Uani 1 1 d . . . . .
O113 O 0.61637(19) 0.6242(3) 0.84739(17) 0.0438(14) Uani 1 1 d . . . . .
O114 O 0.63891(19) 0.6919(3) 0.80117(18) 0.0441(14) Uani 1 1 d . . . . .
O115 O 0.5716(2) 0.6921(4) 0.8127(2) 0.0609(19) Uani 1 1 d . . . . .
O116 O 0.73157(19) 0.6983(3) 0.90372(17) 0.0451(15) Uani 1 1 d . . . . .
O117 O 0.66774(19) 0.7238(3) 0.88440(18) 0.0448(15) Uani 1 1 d . . . . .
O118 O 0.7000(2) 0.7761(4) 0.9368(2) 0.066(2) Uani 1 1 d . . . . .
N101 N 0.6663(2) 0.5278(4) 0.9080(2) 0.0424(18) Uani 1 1 d . . . . .
N102 N 0.7855(2) 0.5894(4) 0.8745(2) 0.0407(17) Uani 1 1 d . . . . .
N103 N 0.6934(2) 0.5140(3) 0.7813(2) 0.0393(17) Uani 1 1 d . . . . .
N104 N 0.7239(2) 0.7167(3) 0.7785(2) 0.0337(15) Uani 1 1 d . . . . .
N105 N 0.6075(2) 0.6697(4) 0.8201(2) 0.0431(17) Uani 1 1 d . . . . .
N106 N 0.7000(2) 0.7332(4) 0.9095(2) 0.0437(18) Uani 1 1 d . . . . .
Cl1 Cl 0.55071(7) 0.42650(12) 0.70358(9) 0.0616(7) Uani 1 1 d . . . . .
Cl2 Cl 0.55564(7) 0.80528(12) 0.72939(8) 0.0534(6) Uani 1 1 d . . . . .
Cl3 Cl 0.52532(8) 0.80455(12) 0.46391(8) 0.0604(7) Uani 1 1 d . . . . .
Cl4 Cl 0.74979(7) 0.67171(10) 0.47078(7) 0.0408(5) Uani 1 1 d . . . . .
O1 O 0.72129(16) 0.5053(2) 0.63116(15) 0.0307(12) Uani 1 1 d . . . . .
O2 O 0.72190(16) 0.7436(2) 0.64171(15) 0.0306(12) Uani 1 1 d . . . . .
O3 O 0.75458(16) 0.6193(3) 0.68222(15) 0.0334(12) Uani 1 1 d . . . . .
O4 O 0.68345(16) 0.6306(2) 0.59429(15) 0.0288(11) Uani 1 1 d . . . . .
O5 O 0.77367(17) 0.5738(2) 0.59431(15) 0.0323(12) Uani 1 1 d . . . . .
O6 O 0.77402(17) 0.6820(2) 0.59593(16) 0.0339(12) Uani 1 1 d . . . . .
O7 O 0.81768(19) 0.6284(3) 0.55767(18) 0.0450(15) Uani 1 1 d . . . . .
O8 O 0.50954(16) 0.5213(3) 0.54634(16) 0.0330(12) Uani 1 1 d . . . . .
O9 O 0.65308(15) 0.4496(2) 0.56519(15) 0.0271(11) Uani 1 1 d . . . . .
O10 O 0.58633(16) 0.5333(2) 0.60128(15) 0.0288(11) Uani 1 1 d . . . . .
O11 O 0.57791(17) 0.4437(3) 0.50676(16) 0.0344(12) Uani 1 1 d . . . . .
O12 O 0.52860(18) 0.4056(3) 0.5781(2) 0.0458(15) Uani 1 1 d . . . . .
O13 O 0.59297(17) 0.3789(3) 0.59346(17) 0.0349(12) Uani 1 1 d . . . . .
O14 O 0.5436(2) 0.3091(3) 0.6084(3) 0.071(2) Uani 1 1 d . . . . .
N1 N 0.66219(19) 0.5542(3) 0.67297(17) 0.0259(13) Uani 1 1 d . . . . .
N2 N 0.66262(19) 0.6881(3) 0.67989(18) 0.0280(14) Uani 1 1 d . . . . .
N3 N 0.7183(2) 0.4017(3) 0.65956(18) 0.0277(14) Uani 1 1 d . . . . .
N4 N 0.71978(19) 0.8436(3) 0.67437(18) 0.0286(14) Uani 1 1 d . . . . .
N5 N 0.7902(2) 0.6284(3) 0.5816(2) 0.0331(15) Uani 1 1 d . . . . .
N6 N 0.56492(19) 0.6059(3) 0.52181(18) 0.0280(14) Uani 1 1 d . . . . .
N7 N 0.64163(19) 0.5562(3) 0.52117(16) 0.0237(13) Uani 1 1 d . . . . .
N8 N 0.4692(2) 0.6027(3) 0.5716(2) 0.0329(15) Uani 1 1 d . . . . .
N9 N 0.70751(19) 0.4125(3) 0.53019(18) 0.0269(13) Uani 1 1 d . . . . .
N10 N 0.5545(2) 0.3628(3) 0.5939(3) 0.0470(19) Uani 1 1 d . . . . .
C1 C 0.7023(2) 0.4629(3) 0.6522(2) 0.0282(16) Uani 1 1 d . . . . .
C2 C 0.6621(2) 0.4871(4) 0.6691(2) 0.0276(16) Uani 1 1 d . . . . .
C3 C 0.6280(2) 0.4461(4) 0.6776(2) 0.0310(17) Uani 1 1 d . . . . .
H3 H 0.628471 0.398852 0.672632 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5936(3) 0.4769(4) 0.6934(2) 0.0368(19) Uani 1 1 d . . . . .
C5 C 0.5925(2) 0.5467(4) 0.7008(2) 0.0324(17) Uani 1 1 d . . . . .
C6 C 0.6281(2) 0.5833(4) 0.6891(2) 0.0290(17) Uani 1 1 d . . . . .
C7 C 0.5583(3) 0.5821(4) 0.7169(3) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.534487 0.557457 0.725037 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5586(3) 0.6489(5) 0.7209(3) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.535073 0.671120 0.731495 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5946(3) 0.6882(4) 0.7092(2) 0.0314(17) Uani 1 1 d . . . . .
C10 C 0.6287(2) 0.6559(4) 0.6932(2) 0.0284(16) Uani 1 1 d . . . . .
C11 C 0.5972(3) 0.7589(4) 0.7114(2) 0.0365(18) Uani 1 1 d . . . . .
C12 C 0.6312(3) 0.7919(4) 0.6978(2) 0.0352(18) Uani 1 1 d . . . . .
H12 H 0.632398 0.839827 0.698586 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6641(2) 0.7556(3) 0.6828(2) 0.0269(16) Uani 1 1 d . . . . .
C14 C 0.7031(2) 0.7830(3) 0.6661(2) 0.0277(16) Uani 1 1 d . . . . .
C15 C 0.7025(3) 0.3515(4) 0.6888(2) 0.0307(17) Uani 1 1 d . . . . .
H15A H 0.684379 0.374791 0.708133 0.037 Uiso 1 1 calc R U . . .
H15B H 0.726922 0.331934 0.705478 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6774(3) 0.2949(4) 0.6672(2) 0.0360(19) Uani 1 1 d . . . . .
H16A H 0.696605 0.266349 0.651730 0.043 Uiso 1 1 calc R U . . .
H16B H 0.655771 0.314248 0.647010 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6558(3) 0.2517(4) 0.6986(3) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.677687 0.227834 0.716479 0.057 Uiso 1 1 calc R U . . .
H17B H 0.639808 0.281319 0.716601 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6265(3) 0.2012(5) 0.6783(4) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.605396 0.224318 0.659698 0.099 Uiso 1 1 calc R U . . .
H18B H 0.612076 0.176508 0.699620 0.099 Uiso 1 1 calc R U . . .
H18C H 0.642523 0.169332 0.662244 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7591(2) 0.3858(4) 0.6415(3) 0.0353(18) Uani 1 1 d . U . . .
H19A H 0.760158 0.408931 0.614389 0.042 Uiso 1 1 calc R U . . .
H19B H 0.760805 0.336563 0.636556 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7969(3) 0.4076(4) 0.6699(3) 0.047(2) Uani 1 1 d . U . . .
H20A H 0.797270 0.382360 0.696419 0.057 Uiso 1 1 calc R U . . .
H20B H 0.794813 0.456385 0.676140 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8380(3) 0.3933(6) 0.6480(4) 0.075(3) Uani 1 1 d D U . . .
H21A H 0.838076 0.345440 0.639217 0.090 Uiso 1 1 calc R U . . .
H21B H 0.838155 0.421581 0.622709 0.090 Uiso 1 1 calc R U . . .
C22 C 0.8777(4) 0.4073(9) 0.6751(5) 0.132(5) Uani 1 1 d D U . . .
H22A H 0.902507 0.395702 0.659957 0.197 Uiso 1 1 calc R U . . .
H22B H 0.877665 0.379920 0.700441 0.197 Uiso 1 1 calc R U . . .
H22C H 0.878778 0.455240 0.682566 0.197 Uiso 1 1 calc R U . . .
C23 C 0.7049(3) 0.8929(4) 0.7041(2) 0.0370(19) Uani 1 1 d . . . . .
H23A H 0.729554 0.913627 0.719755 0.044 Uiso 1 1 calc R U . . .
H23B H 0.687835 0.869288 0.724332 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6782(3) 0.9478(4) 0.6825(3) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.696370 0.974395 0.664719 0.060 Uiso 1 1 calc R U . . .
H24B H 0.655755 0.926392 0.664124 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6579(4) 0.9953(5) 0.7118(4) 0.078(4) Uani 1 1 d D . . . .
H25A H 0.639357 1.026878 0.695105 0.093 Uiso 0.751(16) 1 calc R U P A 1
H25B H 0.639556 0.968565 0.729301 0.093 Uiso 0.751(16) 1 calc R U P A 1
H25C H 0.680652 1.009835 0.732409 0.093 Uiso 0.249(16) 1 calc R U P A 2
H25D H 0.649510 1.035874 0.695250 0.093 Uiso 0.249(16) 1 calc R U P A 2
C26 C 0.6873(6) 1.0350(8) 0.7392(5) 0.099(6) Uani 0.751(16) 1 d D . P A 1
H26A H 0.707583 1.004731 0.753980 0.149 Uiso 0.751(16) 1 calc R U P A 1
H26B H 0.671365 1.059813 0.759293 0.149 Uiso 0.751(16) 1 calc R U P A 1
H26C H 0.702494 1.067115 0.722486 0.149 Uiso 0.751(16) 1 calc R U P A 1
C26A C 0.6209(14) 0.978(2) 0.7360(15) 0.099(6) Uani 0.249(16) 1 d D . P A 2
H26D H 0.602483 0.946082 0.720025 0.149 Uiso 0.249(16) 1 calc R U P A 2
H26E H 0.604906 1.019095 0.741329 0.149 Uiso 0.249(16) 1 calc R U P A 2
H26F H 0.630864 0.957293 0.762463 0.149 Uiso 0.249(16) 1 calc R U P A 2
C27 C 0.7610(2) 0.8594(4) 0.6577(2) 0.0323(17) Uani 1 1 d . . . . .
H27A H 0.764540 0.908962 0.656122 0.039 Uiso 1 1 calc R U . . .
H27B H 0.761639 0.840921 0.629184 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7971(3) 0.8296(4) 0.6849(3) 0.0386(19) Uani 1 1 d . . . . .
H28A H 0.794394 0.779775 0.684646 0.046 Uiso 1 1 calc R U . . .
H28B H 0.794608 0.844974 0.713865 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8407(3) 0.8482(5) 0.6719(3) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.843684 0.897970 0.672394 0.054 Uiso 1 1 calc R U . . .
H29B H 0.862345 0.829155 0.692136 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8486(4) 0.8229(6) 0.6291(4) 0.077(3) Uani 1 1 d . . . . .
H30A H 0.828052 0.843242 0.608699 0.115 Uiso 1 1 calc R U . . .
H30B H 0.845547 0.773614 0.628337 0.115 Uiso 1 1 calc R U . . .
H30C H 0.877323 0.835185 0.622449 0.115 Uiso 1 1 calc R U . . .
C31 C 0.4994(2) 0.5826(4) 0.5483(2) 0.0294(17) Uani 1 1 d . . . . .
C32 C 0.5256(2) 0.6298(4) 0.5248(2) 0.0303(17) Uani 1 1 d . . . . .
C33 C 0.5127(3) 0.6908(4) 0.5057(2) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.484212 0.705505 0.506204 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5411(3) 0.7284(4) 0.4866(2) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.5841(3) 0.7082(4) 0.4853(2) 0.0332(18) Uani 1 1 d . . . . .
C36 C 0.5929(2) 0.6442(4) 0.5037(2) 0.0275(16) Uani 1 1 d . . . . .
C37 C 0.6171(3) 0.7457(4) 0.4688(2) 0.039(2) Uani 1 1 d . . . . .
H37 H 0.611032 0.788597 0.456569 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6569(3) 0.7214(4) 0.4701(2) 0.0370(19) Uani 1 1 d . . . . .
H38 H 0.678614 0.748019 0.459281 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6672(3) 0.6570(4) 0.4872(2) 0.0322(17) Uani 1 1 d . . . . .
C40 C 0.6353(2) 0.6179(3) 0.5038(2) 0.0257(15) Uani 1 1 d . . . . .
C41 C 0.7080(2) 0.6290(4) 0.4900(2) 0.0311(17) Uani 1 1 d . . . . .
C42 C 0.7151(2) 0.5662(3) 0.5073(2) 0.0268(16) Uani 1 1 d . . . . .
H42 H 0.742812 0.547499 0.509425 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6808(2) 0.5298(3) 0.5218(2) 0.0241(15) Uani 1 1 d . . . . .
C44 C 0.6816(2) 0.4607(3) 0.5405(2) 0.0244(15) Uani 1 1 d . . . . .
C45 C 0.4601(3) 0.6731(4) 0.5824(2) 0.0340(18) Uani 1 1 d . . . . .
H45A H 0.484196 0.701625 0.575178 0.041 Uiso 1 1 calc R U . . .
H45B H 0.458132 0.676108 0.612858 0.041 Uiso 1 1 calc R U . . .
C46 C 0.4195(3) 0.7023(4) 0.5611(3) 0.042(2) Uani 1 1 d . . . . .
H46A H 0.394825 0.676201 0.569461 0.050 Uiso 1 1 calc R U . . .
H46B H 0.420514 0.698321 0.530536 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4143(3) 0.7768(4) 0.5729(3) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.385062 0.791268 0.564303 0.056 Uiso 1 1 calc R U . . .
H47B H 0.418240 0.781199 0.603456 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4453(3) 0.8240(5) 0.5531(4) 0.068(3) Uani 1 1 d . . . . .
H48A H 0.440633 0.821833 0.522743 0.102 Uiso 1 1 calc R U . . .
H48B H 0.474356 0.810129 0.561342 0.102 Uiso 1 1 calc R U . . .
H48C H 0.440759 0.870370 0.562432 0.102 Uiso 1 1 calc R U . . .
C49 C 0.4459(3) 0.5501(4) 0.5936(3) 0.042(2) Uani 1 1 d . . . . .
H49A H 0.444025 0.508572 0.576472 0.051 Uiso 1 1 calc R U . . .
H49B H 0.416680 0.565991 0.597061 0.051 Uiso 1 1 calc R U . . .
C50 C 0.4671(3) 0.5335(5) 0.6359(3) 0.056(3) Uani 1 1 d D . . . .
H50C H 0.464915 0.571218 0.655731 0.067 Uiso 0.411(16) 1 calc R U P B 2
H50D H 0.497139 0.520868 0.634123 0.067 Uiso 0.411(16) 1 calc R U P B 2
H50A H 0.472723 0.576923 0.650363 0.067 Uiso 0.589(16) 1 calc R U P B 1
H50B H 0.494942 0.513421 0.631049 0.067 Uiso 0.589(16) 1 calc R U P B 1
C51 C 0.4461(7) 0.4872(8) 0.6662(5) 0.062(5) Uani 0.589(16) 1 d D U P B 1
H51A H 0.463009 0.485564 0.693194 0.074 Uiso 0.589(16) 1 calc R U P B 1
H51B H 0.417315 0.503645 0.671123 0.074 Uiso 0.589(16) 1 calc R U P B 1
C51A C 0.4396(10) 0.4722(13) 0.6472(7) 0.062(5) Uani 0.411(16) 1 d D U P B 2
H51C H 0.410251 0.478928 0.635360 0.074 Uiso 0.411(16) 1 calc R U P B 2
H51D H 0.450840 0.430783 0.634810 0.074 Uiso 0.411(16) 1 calc R U P B 2
C52 C 0.4439(5) 0.4188(8) 0.6466(6) 0.064(5) Uani 0.589(16) 1 d D U P B 1
H52A H 0.427812 0.421472 0.619574 0.096 Uiso 0.589(16) 1 calc R U P B 1
H52B H 0.429808 0.387344 0.664652 0.096 Uiso 0.589(16) 1 calc R U P B 1
H52C H 0.472604 0.402635 0.642681 0.096 Uiso 0.589(16) 1 calc R U P B 1
C52A C 0.4393(8) 0.4629(14) 0.6948(7) 0.065(7) Uani 0.411(16) 1 d D U P B 2
H52D H 0.440351 0.414685 0.701504 0.097 Uiso 0.411(16) 1 calc R U P B 2
H52E H 0.413339 0.482601 0.704512 0.097 Uiso 0.411(16) 1 calc R U P B 2
H52F H 0.463963 0.485645 0.708474 0.097 Uiso 0.411(16) 1 calc R U P B 2
C53 C 0.7409(2) 0.4187(4) 0.5009(2) 0.0286(16) Uani 1 1 d . . . . .
H53A H 0.733303 0.455243 0.480765 0.034 Uiso 1 1 calc R U . . .
H53B H 0.742689 0.376022 0.485083 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7836(2) 0.4339(4) 0.5229(2) 0.0293(16) Uani 1 1 d . . . . .
H54A H 0.793775 0.393621 0.538744 0.035 Uiso 1 1 calc R U . . .
H54B H 0.780541 0.471240 0.542891 0.035 Uiso 1 1 calc R U . . .
C55 C 0.8162(3) 0.4537(4) 0.4924(3) 0.043(2) Uani 1 1 d . . . . .
H55A H 0.806452 0.494754 0.477011 0.051 Uiso 1 1 calc R U . . .
H55B H 0.818790 0.416918 0.471896 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8596(3) 0.4673(5) 0.5146(3) 0.056(3) Uani 1 1 d . . . . .
H56A H 0.880055 0.477679 0.494035 0.084 Uiso 1 1 calc R U . . .
H56B H 0.868977 0.427206 0.530499 0.084 Uiso 1 1 calc R U . . .
H56C H 0.857557 0.505696 0.533527 0.084 Uiso 1 1 calc R U . . .
C57 C 0.7011(3) 0.3447(4) 0.5476(2) 0.0366(19) Uani 1 1 d D . . . .
H57A H 0.698377 0.349828 0.577887 0.044 Uiso 0.473(15) 1 calc R U P C 1
H57B H 0.727017 0.317977 0.544142 0.044 Uiso 0.473(15) 1 calc R U P C 1
H57C H 0.687974 0.348146 0.574566 0.044 Uiso 0.527(15) 1 calc R U P C 2
H57D H 0.728474 0.320803 0.552140 0.044 Uiso 0.527(15) 1 calc R U P C 2
C58 C 0.6636(6) 0.3041(9) 0.5299(6) 0.034(4) Uani 0.527(15) 1 d D . P C 1
H58A H 0.665753 0.296783 0.499776 0.041 Uiso 0.527(15) 1 calc R U P C 1
H58B H 0.636944 0.328625 0.533917 0.041 Uiso 0.527(15) 1 calc R U P C 1
C58A C 0.6716(7) 0.3068(10) 0.5156(6) 0.034(4) Uani 0.473(15) 1 d D . P C 2
H58C H 0.643721 0.329706 0.513770 0.041 Uiso 0.473(15) 1 calc R U P C 2
H58D H 0.683386 0.310799 0.488061 0.041 Uiso 0.473(15) 1 calc R U P C 2
C59 C 0.6637(6) 0.2354(8) 0.5528(6) 0.043(5) Uani 0.527(15) 1 d D . P C 1
H59A H 0.687944 0.207826 0.545026 0.052 Uiso 0.527(15) 1 calc R U P C 1
H59B H 0.666516 0.242856 0.583250 0.052 Uiso 0.527(15) 1 calc R U P C 1
C59A C 0.6646(6) 0.2319(7) 0.5246(7) 0.038(5) Uani 0.473(15) 1 d D . P C 2
H59C H 0.649824 0.210485 0.499907 0.046 Uiso 0.473(15) 1 calc R U P C 2
H59D H 0.692358 0.209383 0.529776 0.046 Uiso 0.473(15) 1 calc R U P C 2
C60 C 0.6229(6) 0.1991(10) 0.5411(7) 0.060(5) Uani 0.527(15) 1 d D . P C 1
H60A H 0.617014 0.201168 0.510877 0.091 Uiso 0.527(15) 1 calc R U P C 1
H60B H 0.599784 0.220641 0.554832 0.091 Uiso 0.527(15) 1 calc R U P C 1
H60C H 0.625455 0.151827 0.549869 0.091 Uiso 0.527(15) 1 calc R U P C 1
C60A C 0.6387(9) 0.2220(12) 0.5618(7) 0.060(5) Uani 0.473(15) 1 d D . P C 2
H60D H 0.634851 0.173559 0.566610 0.091 Uiso 0.473(15) 1 calc R U P C 2
H60E H 0.653494 0.242391 0.586373 0.091 Uiso 0.473(15) 1 calc R U P C 2
H60F H 0.610986 0.243493 0.556523 0.091 Uiso 0.473(15) 1 calc R U P C 2
C101 C 0.6155(2) 0.8405(3) 0.58278(19) 0.051(2) Uani 1 1 d G . . . .
C102 C 0.5788(2) 0.8631(3) 0.5995(2) 0.073(3) Uani 1 1 d G . . . .
H102 H 0.572676 0.910085 0.600037 0.088 Uiso 1 1 calc R U . . .
C103 C 0.55096(18) 0.8171(5) 0.6154(2) 0.083(4) Uani 1 1 d G . . . .
H103 H 0.525843 0.832602 0.626842 0.099 Uiso 1 1 calc R U . . .
C104 C 0.5599(2) 0.7484(5) 0.6146(2) 0.086(4) Uani 1 1 d G . . . .
H104 H 0.540884 0.716963 0.625504 0.103 Uiso 1 1 calc R U . . .
C105 C 0.5967(3) 0.7258(3) 0.5979(2) 0.068(3) Uani 1 1 d G . . . .
H105 H 0.602757 0.678806 0.597362 0.082 Uiso 1 1 calc R U . . .
C106 C 0.6245(2) 0.7718(3) 0.58198(18) 0.052(3) Uani 1 1 d G . . . .
H106 H 0.649590 0.756288 0.570557 0.063 Uiso 1 1 calc R U . . .
C107 C 0.6470(4) 0.8877(7) 0.5662(4) 0.090(4) Uani 1 1 d . . . . .
H10A H 0.674864 0.879887 0.580493 0.135 Uiso 1 1 calc R U . . .
H10B H 0.638201 0.934402 0.570795 0.135 Uiso 1 1 calc R U . . .
H10C H 0.648567 0.879860 0.536306 0.135 Uiso 1 1 calc R U . . .
C108 C 0.9414(3) 0.6971(7) 0.6740(4) 0.079(7) Uiso 0.5 1 d G . P . .
C109 C 0.9344(4) 0.6549(7) 0.6398(4) 0.067(6) Uiso 0.5 1 d G . P . .
H109 H 0.955014 0.651468 0.619829 0.080 Uiso 0.5 1 calc R U P . .
C110 C 0.8971(4) 0.6178(6) 0.6347(3) 0.076(7) Uiso 0.5 1 d G . P . .
H110 H 0.892295 0.588977 0.611316 0.092 Uiso 0.5 1 calc R U P . .
C111 C 0.8669(3) 0.6229(6) 0.6639(4) 0.049(4) Uiso 0.5 1 d G . P . .
H111 H 0.841452 0.597517 0.660415 0.059 Uiso 0.5 1 calc R U P . .
C112 C 0.8740(3) 0.6651(6) 0.6981(3) 0.041(4) Uiso 0.5 1 d G . P . .
H112 H 0.853326 0.668550 0.718027 0.049 Uiso 0.5 1 calc R U P . .
C113 C 0.9112(4) 0.7022(6) 0.7032(3) 0.049(5) Uiso 0.5 1 d G . P . .
H113 H 0.916044 0.731043 0.726540 0.059 Uiso 0.5 1 calc R U P . .
C114 C 0.9809(9) 0.7363(15) 0.6857(9) 0.109(10) Uiso 0.5 1 d . . P . .
H11A H 0.997765 0.712220 0.707675 0.164 Uiso 0.5 1 calc R U P . .
H11B H 0.973345 0.781075 0.695899 0.164 Uiso 0.5 1 calc R U P . .
H11C H 0.997524 0.741359 0.661369 0.164 Uiso 0.5 1 calc R U P . .
C115 C 0.5080(5) 1.0134(8) 0.6455(4) 0.083(7) Uiso 0.5 1 d DG . P . .
C120 C 0.5456(5) 1.0496(8) 0.6447(4) 0.086(8) Uiso 0.5 1 d G . P . .
H120 H 0.561281 1.060633 0.669958 0.104 Uiso 0.5 1 calc R U P . .
C119 C 0.5602(4) 1.0695(7) 0.6069(4) 0.069(6) Uiso 0.5 1 d G . P . .
H119 H 0.585892 1.094225 0.606349 0.083 Uiso 0.5 1 calc R U P . .
C118 C 0.5373(4) 1.0533(7) 0.5700(3) 0.053(5) Uiso 0.5 1 d G . P . .
H118 H 0.547272 1.066944 0.544137 0.064 Uiso 0.5 1 calc R U P . .
C117 C 0.4997(4) 1.0171(7) 0.5708(4) 0.067(6) Uiso 0.5 1 d G . P . .
H117 H 0.484042 1.006070 0.545534 0.081 Uiso 0.5 1 calc R U P . .
C116 C 0.4851(4) 0.9972(7) 0.6086(5) 0.082(7) Uiso 0.5 1 d G . P . .
H116 H 0.459431 0.972477 0.609143 0.098 Uiso 0.5 1 calc R U P . .
C121 C 0.4956(13) 0.992(2) 0.6882(7) 0.176(17) Uiso 0.5 1 d D . P . .
H12A H 0.468864 0.966669 0.685327 0.264 Uiso 0.5 1 calc R U P . .
H12B H 0.517792 0.962563 0.701240 0.264 Uiso 0.5 1 calc R U P . .
H12C H 0.492219 1.031631 0.705551 0.264 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O1 2.384(5) . ?
U1 O2 2.351(5) . ?
U1 O3 1.749(5) . ?
U1 O4 1.757(5) . ?
U1 O5 2.508(5) . ?
U1 O6 2.533(5) . ?
U1 N1 2.610(6) . ?
U1 N2 2.637(6) . ?
U2 O8 2.388(5) . ?
U2 O9 2.375(5) . ?
U2 O10 1.768(5) . ?
U2 O11 1.753(5) . ?
U2 O12 2.503(6) . ?
U2 O13 2.507(5) . ?
U2 N6 2.608(6) . ?
U2 N7 2.611(6) . ?
Th1 O101 2.570(5) . ?
Th1 O102 2.543(6) . ?
Th1 O104 2.537(6) . ?
Th1 O105 2.553(6) . ?
Th1 O107 2.531(5) . ?
Th1 O108 2.583(5) . ?
Th1 O110 2.550(5) . ?
Th1 O111 2.550(5) . ?
Th1 O113 2.547(6) . ?
Th1 O114 2.602(6) . ?
Th1 O116 2.582(5) . ?
Th1 O117 2.546(6) . ?
O101 N101 1.288(8) . ?
O102 N101 1.261(8) . ?
O103 N101 1.210(8) . ?
O104 N102 1.289(9) . ?
O105 N102 1.280(9) . ?
O106 N102 1.219(9) . ?
O107 N103 1.278(8) . ?
O108 N103 1.272(8) . ?
O109 N103 1.202(8) . ?
O110 N104 1.269(8) . ?
O111 N104 1.279(8) . ?
O112 N104 1.208(8) . ?
O113 N105 1.276(8) . ?
O114 N105 1.280(9) . ?
O115 N105 1.228(9) . ?
O116 N106 1.239(9) . ?
O117 N106 1.274(9) . ?
O118 N106 1.222(8) . ?
Cl1 C4 1.735(8) . ?
Cl2 C11 1.737(8) . ?
Cl3 C34 1.734(8) . ?
Cl4 C41 1.721(8) . ?
O1 C1 1.259(8) . ?
O2 C14 1.282(8) . ?
O5 N5 1.281(7) . ?
O6 N5 1.279(7) . ?
O7 N5 1.202(8) . ?
O8 C31 1.257(8) . ?
O9 C44 1.263(8) . ?
O12 N10 1.262(9) . ?
O13 N10 1.259(8) . ?
O14 N10 1.222(8) . ?
N1 C2 1.336(9) . ?
N1 C6 1.357(9) . ?
N2 C10 1.343(9) . ?
N2 C13 1.341(9) . ?
N3 C1 1.327(9) . ?
N3 C15 1.480(9) . ?
N3 C19 1.488(10) . ?
N4 C14 1.330(9) . ?
N4 C23 1.470(9) . ?
N4 C27 1.480(9) . ?
N6 C32 1.341(9) . ?
N6 C36 1.331(9) . ?
N7 C40 1.354(8) . ?
N7 C43 1.345(9) . ?
N8 C31 1.320(10) . ?
N8 C45 1.470(9) . ?
N8 C49 1.486(10) . ?
N9 C44 1.316(9) . ?
N9 C53 1.470(9) . ?
N9 C57 1.475(9) . ?
C1 C2 1.497(11) . ?
C2 C3 1.392(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(11) . ?
C4 C5 1.403(11) . ?
C5 C6 1.414(10) . ?
C5 C7 1.418(11) . ?
C6 C10 1.445(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.329(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.450(11) . ?
C9 C10 1.386(10) . ?
C9 C11 1.404(11) . ?
C11 C12 1.357(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(10) . ?
C13 C14 1.483(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.516(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.486(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.549(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.506(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.508(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.467(14) . ?
C25 C26A 1.491(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.513(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.491(11) . ?
C32 C33 1.403(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.346(12) . ?
C34 C35 1.424(11) . ?
C35 C36 1.418(10) . ?
C35 C37 1.415(11) . ?
C36 C40 1.442(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.349(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.419(10) . ?
C39 C40 1.406(10) . ?
C39 C41 1.405(11) . ?
C41 C42 1.375(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(10) . ?
C43 C44 1.495(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.528(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.536(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.525(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(12) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.527(9) . ?
C50 C51A 1.550(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.495(17) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.545(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.515(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.529(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C58 1.514(16) . ?
C57 C58A 1.540(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.546(16) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C59A 1.531(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(16) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.512(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.492(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 C109 1.3900 . ?
C108 C113 1.3900 . ?
C108 C114 1.50(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C120 1.3900 . ?
C115 C116 1.3900 . ?
C115 C121 1.519(10) . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?

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
O1 U1 O5 61.53(16) . . ?
O1 U1 O6 111.84(16) . . ?
O1 U1 N1 61.74(18) . . ?
O1 U1 N2 122.66(18) . . ?
O2 U1 O1 175.84(17) . . ?
O2 U1 O5 114.31(16) . . ?
O2 U1 O6 64.00(16) . . ?
O2 U1 N1 122.41(18) . . ?
O2 U1 N2 61.49(18) . . ?
O3 U1 O1 89.6(2) . . ?
O3 U1 O2 90.5(2) . . ?
O3 U1 O4 178.9(2) . . ?
O3 U1 O5 90.6(2) . . ?
O3 U1 O6 92.8(2) . . ?
O3 U1 N1 92.0(2) . . ?
O3 U1 N2 91.9(2) . . ?
O4 U1 O1 90.30(19) . . ?
O4 U1 O2 89.71(19) . . ?
O4 U1 O5 90.3(2) . . ?
O4 U1 O6 88.3(2) . . ?
O4 U1 N1 87.0(2) . . ?
O4 U1 N2 87.3(2) . . ?
O5 U1 O6 50.35(15) . . ?
O5 U1 N1 123.17(17) . . ?
O5 U1 N2 175.13(17) . . ?
O6 U1 N1 171.99(16) . . ?
O6 U1 N2 125.31(17) . . ?
N1 U1 N2 60.92(18) . . ?
O8 U2 O12 63.22(18) . . ?
O8 U2 O13 113.11(17) . . ?
O8 U2 N6 62.19(18) . . ?
O8 U2 N7 121.81(17) . . ?
O9 U2 O8 176.61(17) . . ?
O9 U2 O12 113.73(17) . . ?
O9 U2 O13 63.70(17) . . ?
O9 U2 N6 120.83(18) . . ?
O9 U2 N7 61.43(17) . . ?
O10 U2 O8 87.9(2) . . ?
O10 U2 O9 90.9(2) . . ?
O10 U2 O12 94.6(2) . . ?
O10 U2 O13 90.28(19) . . ?
O10 U2 N6 83.34(19) . . ?
O10 U2 N7 93.9(2) . . ?
O11 U2 O8 91.9(2) . . ?
O11 U2 O9 89.3(2) . . ?
O11 U2 O10 178.7(2) . . ?
O11 U2 O12 86.4(2) . . ?
O11 U2 O13 91.0(2) . . ?
O11 U2 N6 95.5(2) . . ?
O11 U2 N7 85.1(2) . . ?
O12 U2 O13 50.33(18) . . ?
O12 U2 N6 125.41(19) . . ?
O12 U2 N7 170.33(18) . . ?
O13 U2 N6 172.12(18) . . ?
O13 U2 N7 125.01(17) . . ?
N6 U2 N7 60.33(18) . . ?
O101 Th1 O108 112.27(18) . . ?
O101 Th1 O114 112.39(18) . . ?
O101 Th1 O116 68.10(18) . . ?
O102 Th1 O101 49.85(18) . . ?
O102 Th1 O105 67.61(19) . . ?
O102 Th1 O108 67.40(17) . . ?
O102 Th1 O110 177.35(17) . . ?
O102 Th1 O111 127.65(18) . . ?
O102 Th1 O113 68.98(19) . . ?
O102 Th1 O114 113.36(19) . . ?
O102 Th1 O116 113.12(18) . . ?
O102 Th1 O117 112.39(19) . . ?
O104 Th1 O101 112.32(17) . . ?
O104 Th1 O102 113.26(19) . . ?
O104 Th1 O105 50.41(18) . . ?
O104 Th1 O108 113.65(18) . . ?
O104 Th1 O110 67.40(18) . . ?
O104 Th1 O111 70.37(18) . . ?
O104 Th1 O113 176.96(19) . . ?
O104 Th1 O114 129.28(18) . . ?
O104 Th1 O116 66.48(18) . . ?
O104 Th1 O117 111.03(18) . . ?
O105 Th1 O101 67.10(18) . . ?
O105 Th1 O108 113.06(18) . . ?
O105 Th1 O114 178.37(19) . . ?
O105 Th1 O116 67.5(2) . . ?
O107 Th1 O101 111.90(18) . . ?
O107 Th1 O102 66.92(19) . . ?
O107 Th1 O104 68.97(18) . . ?
O107 Th1 O105 67.93(18) . . ?
O107 Th1 O108 49.94(18) . . ?
O107 Th1 O110 111.41(18) . . ?
O107 Th1 O111 66.94(17) . . ?
O107 Th1 O113 114.03(19) . . ?
O107 Th1 O114 113.61(18) . . ?
O107 Th1 O116 130.44(19) . . ?
O107 Th1 O117 179.13(18) . . ?
O108 Th1 O114 68.57(18) . . ?
O110 Th1 O101 132.55(18) . . ?
O110 Th1 O105 113.92(18) . . ?
O110 Th1 O108 109.96(17) . . ?
O110 Th1 O111 49.90(16) . . ?
O110 Th1 O114 65.17(18) . . ?
O110 Th1 O116 69.52(18) . . ?
O111 Th1 O101 176.69(18) . . ?
O111 Th1 O105 114.58(18) . . ?
O111 Th1 O108 64.54(17) . . ?
O111 Th1 O114 66.01(18) . . ?
O111 Th1 O116 115.09(18) . . ?
O113 Th1 O101 67.32(17) . . ?
O113 Th1 O105 130.59(18) . . ?
O113 Th1 O108 68.95(19) . . ?
O113 Th1 O110 110.46(18) . . ?
O113 Th1 O111 110.10(18) . . ?
O113 Th1 O114 49.61(18) . . ?
O113 Th1 O116 110.90(19) . . ?
O116 Th1 O108 179.41(19) . . ?
O116 Th1 O114 110.9(2) . . ?
O117 Th1 O101 67.26(19) . . ?
O117 Th1 O105 111.37(19) . . ?
O117 Th1 O108 130.45(19) . . ?
O117 Th1 O110 69.30(18) . . ?
O117 Th1 O111 113.92(18) . . ?
O117 Th1 O113 65.97(19) . . ?
O117 Th1 O114 67.10(19) . . ?
O117 Th1 O116 49.17(19) . . ?
N101 O101 Th1 96.2(4) . . ?
N101 O102 Th1 98.2(4) . . ?
N102 O104 Th1 97.4(5) . . ?
N102 O105 Th1 96.9(5) . . ?
N103 O107 Th1 98.3(4) . . ?
N103 O108 Th1 95.9(4) . . ?
N104 O110 Th1 97.5(4) . . ?
N104 O111 Th1 97.1(4) . . ?
N105 O113 Th1 98.7(5) . . ?
N105 O114 Th1 95.9(5) . . ?
N106 O116 Th1 96.7(4) . . ?
N106 O117 Th1 97.5(5) . . ?
O101 N101 Th1 58.5(4) . . ?
O102 N101 Th1 57.2(4) . . ?
O102 N101 O101 115.4(6) . . ?
O103 N101 Th1 179.4(7) . . ?
O103 N101 O101 122.0(7) . . ?
O103 N101 O102 122.3(7) . . ?
O104 N102 Th1 57.3(4) . . ?
O105 N102 Th1 58.0(4) . . ?
O105 N102 O104 115.1(7) . . ?
O106 N102 Th1 178.1(6) . . ?
O106 N102 O104 122.1(7) . . ?
O106 N102 O105 122.7(7) . . ?
O107 N103 Th1 56.7(4) . . ?
O108 N103 Th1 59.1(4) . . ?
O108 N103 O107 115.7(6) . . ?
O109 N103 Th1 175.8(6) . . ?
O109 N103 O107 121.2(7) . . ?
O109 N103 O108 123.1(7) . . ?
O110 N104 Th1 57.7(3) . . ?
O110 N104 O111 115.2(6) . . ?
O111 N104 Th1 57.8(3) . . ?
O112 N104 Th1 176.0(6) . . ?
O112 N104 O110 122.4(6) . . ?
O112 N104 O111 122.4(6) . . ?
O113 N105 Th1 56.6(4) . . ?
O113 N105 O114 115.5(7) . . ?
O114 N105 Th1 59.1(4) . . ?
O115 N105 Th1 174.6(6) . . ?
O115 N105 O113 123.1(7) . . ?
O115 N105 O114 121.4(7) . . ?
O116 N106 Th1 59.0(4) . . ?
O116 N106 O117 116.3(6) . . ?
O117 N106 Th1 57.5(4) . . ?
O118 N106 Th1 177.1(6) . . ?
O118 N106 O116 122.3(8) . . ?
O118 N106 O117 121.4(8) . . ?
C1 O1 U1 126.8(5) . . ?
C14 O2 U1 128.6(4) . . ?
N5 O5 U1 98.5(4) . . ?
N5 O6 U1 97.4(4) . . ?
C31 O8 U2 120.8(5) . . ?
C44 O9 U2 124.1(4) . . ?
N10 O12 U2 97.1(4) . . ?
N10 O13 U2 97.0(4) . . ?
C2 N1 U1 119.5(5) . . ?
C2 N1 C6 117.4(6) . . ?
C6 N1 U1 122.2(4) . . ?
C10 N2 U1 121.8(5) . . ?
C13 N2 U1 119.0(5) . . ?
C13 N2 C10 118.4(7) . . ?
C1 N3 C15 125.8(7) . . ?
C1 N3 C19 117.1(6) . . ?
C15 N3 C19 116.6(6) . . ?
C14 N4 C23 126.1(6) . . ?
C14 N4 C27 117.8(6) . . ?
C23 N4 C27 115.4(6) . . ?
O5 N5 U1 56.4(3) . . ?
O6 N5 U1 57.5(3) . . ?
O6 N5 O5 113.8(6) . . ?
O7 N5 U1 177.4(6) . . ?
O7 N5 O5 122.3(6) . . ?
O7 N5 O6 123.9(6) . . ?
C32 N6 U2 117.3(5) . . ?
C36 N6 U2 124.2(5) . . ?
C36 N6 C32 118.5(6) . . ?
C40 N7 U2 123.3(5) . . ?
C43 N7 U2 119.0(4) . . ?
C43 N7 C40 117.7(6) . . ?
C31 N8 C45 125.7(7) . . ?
C31 N8 C49 117.6(6) . . ?
C45 N8 C49 116.1(6) . . ?
C44 N9 C53 126.2(6) . . ?
C44 N9 C57 117.3(6) . . ?
C53 N9 C57 116.4(6) . . ?
O12 N10 U2 57.6(4) . . ?
O13 N10 U2 57.8(4) . . ?
O13 N10 O12 115.4(6) . . ?
O14 N10 U2 176.4(7) . . ?
O14 N10 O12 123.0(7) . . ?
O14 N10 O13 121.6(7) . . ?
O1 C1 N3 120.9(7) . . ?
O1 C1 C2 115.6(6) . . ?
N3 C1 C2 123.4(7) . . ?
N1 C2 C1 110.9(6) . . ?
N1 C2 C3 124.0(7) . . ?
C3 C2 C1 125.1(7) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.3(7) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 Cl1 117.7(6) . . ?
C3 C4 C5 121.9(7) . . ?
C5 C4 Cl1 120.4(7) . . ?
C4 C5 C6 115.4(7) . . ?
C4 C5 C7 125.3(7) . . ?
C6 C5 C7 119.2(7) . . ?
N1 C6 C5 123.7(7) . . ?
N1 C6 C10 116.8(7) . . ?
C5 C6 C10 119.5(7) . . ?
C5 C7 H7 119.1 . . ?
C8 C7 C5 121.8(8) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 C11 115.7(7) . . ?
C11 C9 C8 124.6(8) . . ?
N2 C10 C6 116.7(7) . . ?
N2 C10 C9 124.1(7) . . ?
C9 C10 C6 119.2(7) . . ?
C9 C11 Cl2 120.0(6) . . ?
C12 C11 Cl2 119.3(6) . . ?
C12 C11 C9 120.6(7) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 121.4(7) . . ?
N2 C13 C14 111.4(6) . . ?
C12 C13 C14 127.1(7) . . ?
O2 C14 N4 118.5(7) . . ?
O2 C14 C13 115.7(6) . . ?
N4 C14 C13 125.9(6) . . ?
N3 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
N3 C15 C16 113.2(6) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.9(7) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.5(8) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C20 111.9(7) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C19 C20 C21 109.0(8) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.4(11) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
N4 C23 C24 111.7(7) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.0(8) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C24 C25 H25C 106.2 . . ?
C24 C25 H25D 106.2 . . ?
H25A C25 H25B 107.5 . . ?
H25C C25 H25D 106.4 . . ?
C26 C25 C24 115.5(11) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C26A C25 C24 125(2) . . ?
C26A C25 H25C 106.2 . . ?
C26A C25 H25D 106.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 C28 110.9(6) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.1(7) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.7(8) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 N8 121.2(7) . . ?
O8 C31 C32 115.4(7) . . ?
N8 C31 C32 123.4(7) . . ?
N6 C32 C31 111.4(6) . . ?
N6 C32 C33 121.1(7) . . ?
C33 C32 C31 127.5(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 Cl3 119.5(6) . . ?
C33 C34 C35 121.8(7) . . ?
C35 C34 Cl3 118.7(6) . . ?
C36 C35 C34 113.6(7) . . ?
C37 C35 C34 126.6(7) . . ?
C37 C35 C36 119.9(7) . . ?
N6 C36 C35 125.2(7) . . ?
N6 C36 C40 116.2(6) . . ?
C35 C36 C40 118.7(7) . . ?
C35 C37 H37 119.5 . . ?
C38 C37 C35 120.9(7) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.4(8) . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 119.5(7) . . ?
C41 C39 C38 124.4(7) . . ?
C41 C39 C40 116.0(7) . . ?
N7 C40 C36 116.0(6) . . ?
N7 C40 C39 124.5(7) . . ?
C39 C40 C36 119.5(6) . . ?
C39 C41 Cl4 120.6(6) . . ?
C42 C41 Cl4 118.9(6) . . ?
C42 C41 C39 120.5(7) . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(7) . . ?
C43 C42 H42 120.4 . . ?
N7 C43 C42 121.9(6) . . ?
N7 C43 C44 110.5(6) . . ?
C42 C43 C44 127.6(7) . . ?
O9 C44 N9 121.2(6) . . ?
O9 C44 C43 114.9(6) . . ?
N9 C44 C43 123.7(6) . . ?
N8 C45 H45A 108.5 . . ?
N8 C45 H45B 108.5 . . ?
N8 C45 C46 115.1(6) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 C47 110.6(7) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.7(8) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 H49A 109.2 . . ?
N8 C49 H49B 109.2 . . ?
N8 C49 C50 112.2(7) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C49 C50 H50C 111.9 . . ?
C49 C50 H50D 111.9 . . ?
C49 C50 H50A 106.9 . . ?
C49 C50 H50B 106.9 . . ?
C49 C50 C51 121.5(12) . . ?
C49 C50 C51A 99.3(12) . . ?
H50C C50 H50D 109.6 . . ?
H50A C50 H50B 106.7 . . ?
C51 C50 H50A 106.9 . . ?
C51 C50 H50B 106.9 . . ?
C51A C50 H50C 111.9 . . ?
C51A C50 H50D 111.9 . . ?
C50 C51 H51A 110.5 . . ?
C50 C51 H51B 110.5 . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 C50 106.4(12) . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
C50 C51A H51C 109.3 . . ?
C50 C51A H51D 109.3 . . ?
H51C C51A H51D 107.9 . . ?
C52A C51A C50 111.7(17) . . ?
C52A C51A H51C 109.3 . . ?
C52A C51A H51D 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N9 C53 H53A 109.2 . . ?
N9 C53 H53B 109.2 . . ?
N9 C53 C54 111.9(6) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C53 C54 C55 111.8(6) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C54 C55 C56 111.6(7) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 H57A 107.9 . . ?
N9 C57 H57B 107.9 . . ?
N9 C57 H57C 110.5 . . ?
N9 C57 H57D 110.5 . . ?
N9 C57 C58 117.7(9) . . ?
N9 C57 C58A 106.3(9) . . ?
H57A C57 H57B 107.2 . . ?
H57C C57 H57D 108.7 . . ?
C58 C57 H57A 107.9 . . ?
C58 C57 H57B 107.9 . . ?
C58A C57 H57C 110.5 . . ?
C58A C57 H57D 110.5 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C57 C58 C59 108.2(13) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
C57 C58A H58C 108.3 . . ?
C57 C58A H58D 108.3 . . ?
H58C C58A H58D 107.4 . . ?
C59A C58A C57 115.8(16) . . ?
C59A C58A H58C 108.3 . . ?
C59A C58A H58D 108.3 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 C58 109.1(14) . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
C58A C59A H59C 109.3 . . ?
C58A C59A H59D 109.3 . . ?
H59C C59A H59D 107.9 . . ?
C60A C59A C58A 111.7(13) . . ?
C60A C59A H59C 109.3 . . ?
C60A C59A H59D 109.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 122.3(7) . . ?
C106 C101 C107 117.7(7) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C109 C108 C113 120.0 . . ?
C109 C108 C114 126.8(14) . . ?
C113 C108 C114 113.1(14) . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C108 C113 H113 120.0 . . ?
C112 C113 C108 120.0 . . ?
C112 C113 H113 120.0 . . ?
C108 C114 H11A 109.5 . . ?
C108 C114 H11B 109.5 . . ?
C108 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C120 C115 C116 120.0 . . ?
C120 C115 C121 116.0(19) . . ?
C116 C115 C121 124.0(19) . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C121 H12A 109.5 . . ?
C115 C121 H12B 109.5 . . ?
C115 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 N3 -149.9(5) . . . . ?
U1 O1 C1 C2 28.1(8) . . . . ?
U1 O2 C14 N4 155.2(5) . . . . ?
U1 O2 C14 C13 -24.5(9) . . . . ?
U1 O5 N5 O6 1.1(6) . . . . ?
U1 O5 N5 O7 -177.3(6) . . . . ?
U1 O6 N5 O5 -1.1(6) . . . . ?
U1 O6 N5 O7 177.3(7) . . . . ?
U1 N1 C2 C1 12.6(7) . . . . ?
U1 N1 C2 C3 -164.1(5) . . . . ?
U1 N1 C6 C5 167.1(5) . . . . ?
U1 N1 C6 C10 -11.2(8) . . . . ?
U1 N2 C10 C6 9.1(8) . . . . ?
U1 N2 C10 C9 -169.2(5) . . . . ?
U1 N2 C13 C12 168.5(5) . . . . ?
U1 N2 C13 C14 -8.5(8) . . . . ?
U2 O8 C31 N8 -131.8(6) . . . . ?
U2 O8 C31 C32 44.6(8) . . . . ?
U2 O9 C44 N9 -135.0(6) . . . . ?
U2 O9 C44 C43 40.0(8) . . . . ?
U2 O12 N10 O13 3.7(8) . . . . ?
U2 O12 N10 O14 -175.8(8) . . . . ?
U2 O13 N10 O12 -3.7(8) . . . . ?
U2 O13 N10 O14 175.8(8) . . . . ?
U2 N6 C32 C31 2.1(7) . . . . ?
U2 N6 C32 C33 -175.4(5) . . . . ?
U2 N6 C36 C35 178.8(5) . . . . ?
U2 N6 C36 C40 -2.1(9) . . . . ?
U2 N7 C40 C36 -1.1(8) . . . . ?
U2 N7 C40 C39 177.7(5) . . . . ?
U2 N7 C43 C42 -175.3(5) . . . . ?
U2 N7 C43 C44 3.0(7) . . . . ?
Th1 O101 N101 O102 -5.6(7) . . . . ?
Th1 O101 N101 O103 179.8(7) . . . . ?
Th1 O102 N101 O101 5.7(7) . . . . ?
Th1 O102 N101 O103 -179.7(7) . . . . ?
Th1 O104 N102 O105 4.2(7) . . . . ?
Th1 O104 N102 O106 -177.9(6) . . . . ?
Th1 O105 N102 O104 -4.2(7) . . . . ?
Th1 O105 N102 O106 177.9(7) . . . . ?
Th1 O107 N103 O108 -3.7(7) . . . . ?
Th1 O107 N103 O109 175.7(7) . . . . ?
Th1 O108 N103 O107 3.6(7) . . . . ?
Th1 O108 N103 O109 -175.8(7) . . . . ?
Th1 O110 N104 O111 -5.7(7) . . . . ?
Th1 O110 N104 O112 175.2(6) . . . . ?
Th1 O111 N104 O110 5.6(7) . . . . ?
Th1 O111 N104 O112 -175.3(6) . . . . ?
Th1 O113 N105 O114 5.4(7) . . . . ?
Th1 O113 N105 O115 -173.6(7) . . . . ?
Th1 O114 N105 O113 -5.2(7) . . . . ?
Th1 O114 N105 O115 173.8(7) . . . . ?
Th1 O116 N106 O117 -5.7(7) . . . . ?
Th1 O116 N106 O118 177.0(7) . . . . ?
Th1 O117 N106 O116 5.8(7) . . . . ?
Th1 O117 N106 O118 -176.9(7) . . . . ?
Cl1 C4 C5 C6 -176.5(6) . . . . ?
Cl1 C4 C5 C7 0.7(12) . . . . ?
Cl2 C11 C12 C13 -178.9(6) . . . . ?
Cl3 C34 C35 C36 -178.2(6) . . . . ?
Cl3 C34 C35 C37 3.1(12) . . . . ?
Cl4 C41 C42 C43 -177.7(5) . . . . ?
O1 C1 C2 N1 -24.6(9) . . . . ?
O1 C1 C2 C3 152.0(7) . . . . ?
O8 C31 C32 N6 -28.2(9) . . . . ?
O8 C31 C32 C33 149.0(7) . . . . ?
N1 C2 C3 C4 -4.4(11) . . . . ?
N1 C6 C10 N2 1.2(10) . . . . ?
N1 C6 C10 C9 179.6(6) . . . . ?
N2 C13 C14 O2 19.3(9) . . . . ?
N2 C13 C14 N4 -160.3(7) . . . . ?
N3 C1 C2 N1 153.4(7) . . . . ?
N3 C1 C2 C3 -30.0(11) . . . . ?
N3 C15 C16 C17 -170.4(7) . . . . ?
N3 C19 C20 C21 -176.7(7) . . . . ?
N4 C23 C24 C25 173.3(8) . . . . ?
N4 C27 C28 C29 -175.4(6) . . . . ?
N6 C32 C33 C34 -4.8(12) . . . . ?
N6 C36 C40 N7 2.0(9) . . . . ?
N6 C36 C40 C39 -176.8(6) . . . . ?
N7 C43 C44 O9 -25.0(8) . . . . ?
N7 C43 C44 N9 149.8(7) . . . . ?
N8 C31 C32 N6 148.1(7) . . . . ?
N8 C31 C32 C33 -34.6(11) . . . . ?
N8 C45 C46 C47 -177.2(7) . . . . ?
N8 C49 C50 C51 172.5(11) . . . . ?
N8 C49 C50 C51A -172.4(15) . . . . ?
N9 C53 C54 C55 -169.0(6) . . . . ?
N9 C57 C58 C59 179.8(12) . . . . ?
N9 C57 C58A C59A 172.9(13) . . . . ?
C1 N3 C15 C16 104.1(8) . . . . ?
C1 N3 C19 C20 86.7(8) . . . . ?
C1 C2 C3 C4 179.4(7) . . . . ?
C2 N1 C6 C5 -1.8(10) . . . . ?
C2 N1 C6 C10 179.8(6) . . . . ?
C2 C3 C4 Cl1 179.4(5) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 C6 2.7(11) . . . . ?
C3 C4 C5 C7 179.9(8) . . . . ?
C4 C5 C6 N1 -1.9(11) . . . . ?
C4 C5 C6 C10 176.3(7) . . . . ?
C4 C5 C7 C8 -176.3(8) . . . . ?
C5 C6 C10 N2 -177.2(6) . . . . ?
C5 C6 C10 C9 1.2(10) . . . . ?
C5 C7 C8 C9 -0.7(13) . . . . ?
C6 N1 C2 C1 -178.1(6) . . . . ?
C6 N1 C2 C3 5.2(10) . . . . ?
C6 C5 C7 C8 0.7(13) . . . . ?
C7 C5 C6 N1 -179.2(7) . . . . ?
C7 C5 C6 C10 -1.0(11) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
C7 C8 C9 C11 178.3(8) . . . . ?
C8 C9 C10 N2 177.1(7) . . . . ?
C8 C9 C10 C6 -1.2(11) . . . . ?
C8 C9 C11 Cl2 0.5(11) . . . . ?
C8 C9 C11 C12 -176.5(8) . . . . ?
C9 C11 C12 C13 -1.9(12) . . . . ?
C10 N2 C13 C12 -1.9(10) . . . . ?
C10 N2 C13 C14 -178.9(6) . . . . ?
C10 C9 C11 Cl2 177.9(6) . . . . ?
C10 C9 C11 C12 0.9(11) . . . . ?
C11 C9 C10 N2 -0.5(11) . . . . ?
C11 C9 C10 C6 -178.8(7) . . . . ?
C11 C12 C13 N2 2.4(12) . . . . ?
C11 C12 C13 C14 178.9(7) . . . . ?
C12 C13 C14 O2 -157.5(7) . . . . ?
C12 C13 C14 N4 22.9(12) . . . . ?
C13 N2 C10 C6 179.3(6) . . . . ?
C13 N2 C10 C9 1.0(11) . . . . ?
C14 N4 C23 C24 -100.4(9) . . . . ?
C14 N4 C27 C28 -81.2(8) . . . . ?
C15 N3 C1 O1 170.2(6) . . . . ?
C15 N3 C1 C2 -7.7(11) . . . . ?
C15 N3 C19 C20 -84.9(8) . . . . ?
C15 C16 C17 C18 172.5(8) . . . . ?
C19 N3 C1 O1 -0.5(10) . . . . ?
C19 N3 C1 C2 -178.4(6) . . . . ?
C19 N3 C15 C16 -85.1(8) . . . . ?
C19 C20 C21 C22 -174.7(10) . . . . ?
C23 N4 C14 O2 -174.4(7) . . . . ?
C23 N4 C14 C13 5.2(12) . . . . ?
C23 N4 C27 C28 89.4(8) . . . . ?
C23 C24 C25 C26 62.8(15) . . . . ?
C23 C24 C25 C26A -74(3) . . . . ?
C27 N4 C14 O2 -5.0(10) . . . . ?
C27 N4 C14 C13 174.6(7) . . . . ?
C27 N4 C23 C24 89.9(8) . . . . ?
C27 C28 C29 C30 -62.2(10) . . . . ?
C31 N8 C45 C46 108.2(9) . . . . ?
C31 N8 C49 C50 88.5(9) . . . . ?
C31 C32 C33 C34 178.2(7) . . . . ?
C32 N6 C36 C35 -3.0(11) . . . . ?
C32 N6 C36 C40 176.1(6) . . . . ?
C32 C33 C34 Cl3 -178.7(6) . . . . ?
C32 C33 C34 C35 -0.3(13) . . . . ?
C33 C34 C35 C36 3.4(12) . . . . ?
C33 C34 C35 C37 -175.3(8) . . . . ?
C34 C35 C36 N6 -1.8(11) . . . . ?
C34 C35 C36 C40 179.2(7) . . . . ?
C34 C35 C37 C38 178.9(8) . . . . ?
C35 C36 C40 N7 -178.9(6) . . . . ?
C35 C36 C40 C39 2.3(10) . . . . ?
C35 C37 C38 C39 1.4(12) . . . . ?
C36 N6 C32 C31 -176.2(6) . . . . ?
C36 N6 C32 C33 6.3(10) . . . . ?
C36 C35 C37 C38 0.3(12) . . . . ?
C37 C35 C36 N6 177.0(7) . . . . ?
C37 C35 C36 C40 -2.1(11) . . . . ?
C37 C38 C39 C40 -1.1(12) . . . . ?
C37 C38 C39 C41 -179.1(8) . . . . ?
C38 C39 C40 N7 -179.4(7) . . . . ?
C38 C39 C40 C36 -0.7(10) . . . . ?
C38 C39 C41 Cl4 -2.0(11) . . . . ?
C38 C39 C41 C42 179.7(7) . . . . ?
C39 C41 C42 C43 0.6(10) . . . . ?
C40 N7 C43 C42 3.8(9) . . . . ?
C40 N7 C43 C44 -177.9(6) . . . . ?
C40 C39 C41 Cl4 180.0(5) . . . . ?
C40 C39 C41 C42 1.6(10) . . . . ?
C41 C39 C40 N7 -1.3(10) . . . . ?
C41 C39 C40 C36 177.4(6) . . . . ?
C41 C42 C43 N7 -3.5(10) . . . . ?
C41 C42 C43 C44 178.5(6) . . . . ?
C42 C43 C44 O9 153.2(7) . . . . ?
C42 C43 C44 N9 -32.0(11) . . . . ?
C43 N7 C40 C36 179.9(6) . . . . ?
C43 N7 C40 C39 -1.4(10) . . . . ?
C44 N9 C53 C54 95.3(8) . . . . ?
C44 N9 C57 C58 73.9(12) . . . . ?
C44 N9 C57 C58A 92.3(12) . . . . ?
C45 N8 C31 O8 168.0(7) . . . . ?
C45 N8 C31 C32 -8.1(11) . . . . ?
C45 N8 C49 C50 -83.7(8) . . . . ?
C45 C46 C47 C48 71.9(10) . . . . ?
C49 N8 C31 O8 -3.4(11) . . . . ?
C49 N8 C31 C32 -179.5(7) . . . . ?
C49 N8 C45 C46 -80.3(9) . . . . ?
C49 C50 C51 C52 65.7(19) . . . . ?
C49 C50 C51A C52A -154(2) . . . . ?
C53 N9 C44 O9 177.9(6) . . . . ?
C53 N9 C44 C43 3.3(11) . . . . ?
C53 N9 C57 C58 -102.7(12) . . . . ?
C53 N9 C57 C58A -84.2(12) . . . . ?
C53 C54 C55 C56 -178.5(7) . . . . ?
C57 N9 C44 O9 1.7(10) . . . . ?
C57 N9 C44 C43 -172.9(6) . . . . ?
C57 N9 C53 C54 -88.5(7) . . . . ?
C57 C58 C59 C60 170.4(18) . . . . ?
C57 C58A C59A C60A 70(3) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 -178.5(8) . . . . ?
C107 C101 C106 C105 178.6(8) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C108 C113 C112 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C108 0.0 . . . . ?
C113 C108 C109 C110 0.0 . . . . ?
C114 C108 C109 C110 175.1(19) . . . . ?
C114 C108 C113 C112 -175.7(17) . . . . ?
C115 C120 C119 C118 0.0 . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C121 C115 C120 C119 178(2) . . . . ?
C121 C115 C116 C117 -178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uth2
_database_code_depnum_ccdc_archive 'CCDC 2499645'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 N8 O14 Th, C2 H3 N, 1.5[H2O]'
_chemical_formula_sum            'C34 H36 N9 O15.50 Th'
_chemical_formula_weight         1050.76
_chemical_melting_point          ?
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0013(4)
_cell_length_b                   10.9427(3)
_cell_length_c                   28.4236(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.2730(10)
_cell_angle_gamma                90
_cell_volume                     3965.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.407
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.3781.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7273
_reflns_number_total             8645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.718
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C17
 1.43 with sigma of 0.01
 C25A-C24
 1.54 with sigma of 0.02
 C23A-C20A = C23-C20
 1.5 with sigma of 0.02
 N4-C25A
 2.45 with sigma of 0.02
 N3-C17A
 1.43 with sigma of 0.01
 N3-C17 \\sim N3-C17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) = Uanis(C25)
Uanis(C17) = Uanis(C17A)
Uanis(C22A) = Uanis(C19A)
Uanis(C22) = Uanis(C19)
Uanis(C23) = Uanis(C23A)
4. Rigid body (RIGU) restrains
 C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C17A, C18A, C19A, C21A, C22A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5)
 C20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C23A(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
6.a Riding coordinates:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C24(H24A,H24B), C24(H24C,H24D)
6.c Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19),
 C21(H21), C22(H22), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C27(H27),
 C28(H28), C30(H30), C31(H31)
6.e Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C17A(C18A,C19A,C20A,C21A,C22A)
6.f Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Th1 Th 0.40445(2) 0.28849(2) 0.64159(2) 0.01425(6) Uani 1 1 d . . . . .
O1 O 0.3756(3) 0.2124(3) 0.71869(11) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.4333(2) 0.3701(3) 0.56323(10) 0.0185(7) Uani 1 1 d . . . . .
O3 O 0.2220(2) 0.3722(3) 0.65476(10) 0.0195(7) Uani 1 1 d . . . . .
O4 O 0.2332(2) 0.3448(3) 0.58055(11) 0.0196(7) Uani 1 1 d . . . . .
O5 O 0.1073(3) 0.4586(3) 0.59766(12) 0.0268(8) Uani 1 1 d . . . . .
O6 O 0.2638(2) 0.1251(3) 0.63475(11) 0.0195(7) Uani 1 1 d . . . . .
O7 O 0.3393(2) 0.1295(3) 0.57354(11) 0.0214(7) Uani 1 1 d . . . . .
O8 O 0.2139(3) -0.0014(3) 0.57579(12) 0.0279(8) Uani 1 1 d . . . . .
O9 O 0.4788(3) 0.0722(3) 0.65884(11) 0.0230(7) Uani 1 1 d . . . . .
O10 O 0.5558(3) 0.1833(3) 0.61343(12) 0.0223(7) Uani 1 1 d . . . . .
O11 O 0.6054(3) -0.0069(3) 0.62714(14) 0.0374(10) Uani 1 1 d . . . . .
O12 O 0.5742(3) 0.2832(3) 0.70725(12) 0.0210(7) Uani 1 1 d . . . . .
O13 O 0.5673(2) 0.4269(3) 0.65405(11) 0.0195(7) Uani 1 1 d . . . . .
O14 O 0.7100(3) 0.4022(3) 0.70884(14) 0.0362(9) Uani 1 1 d . . . . .
N1 N 0.3961(3) 0.4458(3) 0.71293(12) 0.0146(8) Uani 1 1 d . . . . .
N2 N 0.3771(3) 0.5283(4) 0.62221(13) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.4443(3) 0.2043(3) 0.79763(13) 0.0212(9) Uani 1 1 d D . . . .
N4 N 0.3572(3) 0.4748(4) 0.49701(13) 0.0201(9) Uani 1 1 d D . . . .
N5 N 0.1838(3) 0.3926(3) 0.61046(14) 0.0185(8) Uani 1 1 d . . . . .
N6 N 0.2704(3) 0.0810(3) 0.59369(13) 0.0184(8) Uani 1 1 d . . . . .
N7 N 0.5503(3) 0.0792(4) 0.63310(14) 0.0232(9) Uani 1 1 d . . . . .
N8 N 0.6214(3) 0.3734(4) 0.69095(14) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.4065(4) 0.2657(4) 0.75815(16) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.3957(3) 0.4030(4) 0.75703(15) 0.0147(9) Uani 1 1 d . . . . .
C3 C 0.3775(3) 0.4773(4) 0.79474(16) 0.0178(10) Uani 1 1 d . . . . .
H3 H 0.375447 0.443353 0.825297 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3628(3) 0.5997(4) 0.78653(16) 0.0183(10) Uani 1 1 d . . . . .
H4 H 0.350554 0.651574 0.811669 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3655(3) 0.6493(4) 0.74128(16) 0.0190(10) Uani 1 1 d . . . . .
C6 C 0.3799(3) 0.5677(4) 0.70513(15) 0.0147(9) Uani 1 1 d . . . . .
C7 C 0.3744(3) 0.6103(4) 0.65703(16) 0.0160(9) Uani 1 1 d . . . . .
C8 C 0.3656(4) 0.7374(4) 0.64763(17) 0.0187(10) Uani 1 1 d . . . . .
C9 C 0.3567(4) 0.8202(4) 0.68631(18) 0.0219(11) Uani 1 1 d . . . . .
H9 H 0.352417 0.905716 0.680499 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3544(4) 0.7769(4) 0.73068(18) 0.0219(10) Uani 1 1 d . . . . .
H10 H 0.345335 0.832358 0.755255 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3658(4) 0.7749(4) 0.60083(18) 0.0222(11) Uani 1 1 d . . . . .
H11 H 0.365396 0.859603 0.593415 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3667(4) 0.6902(4) 0.56549(17) 0.0231(11) Uani 1 1 d . . . . .
H12 H 0.363774 0.715305 0.533263 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3719(3) 0.5670(4) 0.57746(16) 0.0174(10) Uani 1 1 d . . . . .
C14 C 0.3860(3) 0.4637(4) 0.54407(15) 0.0159(9) Uani 1 1 d . . . . .
C15 C 0.4492(4) 0.0690(4) 0.79595(17) 0.0243(11) Uani 1 1 d . . . . .
H15A H 0.395706 0.039025 0.768711 0.029 Uiso 1 1 calc R U . . .
H15B H 0.432317 0.035116 0.825830 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5552(4) 0.0239(5) 0.7904(2) 0.0360(13) Uani 1 1 d . . . . .
H16A H 0.570490 0.053214 0.759953 0.054 Uiso 1 1 calc R U . . .
H16B H 0.555767 -0.065682 0.790749 0.054 Uiso 1 1 calc R U . . .
H16C H 0.608619 0.054605 0.817002 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5023(14) 0.2627(16) 0.8410(4) 0.0251(15) Uani 0.5 1 d DG . P A 1
C18 C 0.4714(10) 0.2531(13) 0.8850(5) 0.032(3) Uani 0.5 1 d G . P A 1
H18 H 0.415540 0.199964 0.888411 0.038 Uiso 0.5 1 calc R U P A 1
C19 C 0.5223(7) 0.3211(9) 0.9239(3) 0.030(2) Uani 0.5 1 d G . P A 1
H19 H 0.501147 0.314533 0.954008 0.036 Uiso 0.5 1 calc R U P A 1
C20 C 0.6040(8) 0.3988(9) 0.9189(2) 0.035(3) Uani 0.5 1 d DG . P A 1
C21 C 0.6349(11) 0.4084(12) 0.8749(3) 0.031(3) Uani 0.5 1 d G . P A 1
H21 H 0.690812 0.461506 0.871508 0.037 Uiso 0.5 1 calc R U P A 1
C22 C 0.5841(14) 0.3404(15) 0.8360(2) 0.030(2) Uani 0.5 1 d G . P A 1
H22 H 0.605206 0.346938 0.805910 0.036 Uiso 0.5 1 calc R U P A 1
C17A C 0.4887(14) 0.2629(16) 0.8410(3) 0.0251(15) Uani 0.5 1 d DG . P A 2
C18A C 0.4406(10) 0.2460(13) 0.8801(5) 0.031(3) Uani 0.5 1 d G . P A 2
H18A H 0.380048 0.195809 0.877136 0.037 Uiso 0.5 1 calc R U P A 2
C19A C 0.4812(7) 0.3023(9) 0.9236(3) 0.0277(19) Uani 0.5 1 d G . P A 2
H19A H 0.448318 0.290748 0.950350 0.033 Uiso 0.5 1 calc R U P A 2
C20A C 0.5698(7) 0.3757(9) 0.9280(2) 0.031(3) Uani 0.5 1 d DG . P A 2
C21A C 0.6179(9) 0.3927(11) 0.8889(3) 0.030(3) Uani 0.5 1 d G . P A 2
H21A H 0.678508 0.442823 0.891926 0.036 Uiso 0.5 1 calc R U P A 2
C22A C 0.5774(13) 0.3363(14) 0.8454(3) 0.0277(19) Uani 0.5 1 d G . P A 2
H22A H 0.610240 0.347884 0.818711 0.033 Uiso 0.5 1 calc R U P A 2
C23 C 0.657(2) 0.471(3) 0.9629(7) 0.069(7) Uani 0.5 1 d D . P A 1
H23A H 0.604997 0.523154 0.973785 0.103 Uiso 0.5 1 d R U P A 1
H23B H 0.686199 0.413353 0.988546 0.103 Uiso 0.5 1 d R U P A 1
H23C H 0.713109 0.521135 0.954862 0.103 Uiso 0.5 1 d R U P A 1
C23A C 0.615(2) 0.447(3) 0.9735(7) 0.069(7) Uani 0.5 1 d D . P A 2
H23D H 0.562098 0.503478 0.981099 0.103 Uiso 0.5 1 d R U P A 2
H23E H 0.635261 0.389199 1.000182 0.103 Uiso 0.5 1 d R U P A 2
H23F H 0.676535 0.492538 0.968594 0.103 Uiso 0.5 1 d R U P A 2
C24 C 0.3884(4) 0.3781(5) 0.46638(17) 0.0330(13) Uani 1 1 d D . . . .
H24A H 0.402536 0.415379 0.436549 0.040 Uiso 0.915(9) 1 calc R U P B 1
H24B H 0.454141 0.339551 0.483381 0.040 Uiso 0.915(9) 1 calc R U P B 1
H24C H 0.384099 0.298110 0.482163 0.040 Uiso 0.085(9) 1 calc R U P B 2
H24D H 0.462534 0.391251 0.463955 0.040 Uiso 0.085(9) 1 calc R U P B 2
C25 C 0.3070(5) 0.2832(6) 0.4539(2) 0.0403(17) Uani 0.915(9) 1 d . . P B 1
H25A H 0.331055 0.221175 0.433589 0.061 Uiso 0.915(9) 1 calc R U P B 1
H25B H 0.293808 0.244783 0.483252 0.061 Uiso 0.915(9) 1 calc R U P B 1
H25C H 0.242206 0.320605 0.436423 0.061 Uiso 0.915(9) 1 calc R U P B 1
C25A C 0.323(4) 0.373(5) 0.4168(10) 0.0403(17) Uani 0.085(9) 1 d D . P B 2
H25D H 0.348597 0.306592 0.398772 0.061 Uiso 0.085(9) 1 calc R U P B 2
H25E H 0.249806 0.357358 0.418645 0.061 Uiso 0.085(9) 1 calc R U P B 2
H25F H 0.328366 0.450648 0.400407 0.061 Uiso 0.085(9) 1 calc R U P B 2
C26 C 0.2781(4) 0.5589(5) 0.47376(16) 0.0218(10) Uani 1 1 d . . . . .
C27 C 0.2975(4) 0.6334(5) 0.43743(16) 0.0260(11) Uani 1 1 d . . . . .
H27 H 0.364958 0.634622 0.429268 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2181(4) 0.7064(5) 0.41297(19) 0.0299(12) Uani 1 1 d . . . . .
H28 H 0.231381 0.756255 0.387443 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1187(4) 0.7090(5) 0.4248(2) 0.0317(13) Uani 1 1 d . . . . .
C30 C 0.1026(4) 0.6350(5) 0.46267(18) 0.0304(12) Uani 1 1 d . . . . .
H30 H 0.036413 0.637111 0.472115 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1794(4) 0.5594(5) 0.48668(18) 0.0281(12) Uani 1 1 d . . . . .
H31 H 0.165893 0.507980 0.511726 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0311(4) 0.7826(5) 0.3960(2) 0.0426(16) Uani 1 1 d . . . . .
H32A H 0.059981 0.854622 0.382779 0.064 Uiso 1 1 calc R U . . .
H32B H -0.016783 0.808717 0.416804 0.064 Uiso 1 1 calc R U . . .
H32C H -0.007301 0.732500 0.369788 0.064 Uiso 1 1 calc R U . . .
N9 N 0.6251(5) 0.6196(7) 0.7827(3) 0.080(2) Uani 1 1 d . . . . .
C33 C 0.6452(5) 0.6632(7) 0.7495(3) 0.0534(19) Uani 1 1 d . . . . .
C34 C 0.6690(6) 0.7188(6) 0.7072(3) 0.0575(19) Uani 1 1 d . . . . .
H34A H 0.651820 0.661845 0.680152 0.086 Uiso 1 1 calc R U . . .
H34B H 0.743869 0.738878 0.712580 0.086 Uiso 1 1 calc R U . . .
H34C H 0.627621 0.793675 0.699814 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.441(3) . ?
Th1 O2 2.495(3) . ?
Th1 O3 2.637(3) . ?
Th1 O4 2.615(3) . ?
Th1 O6 2.537(3) . ?
Th1 O7 2.616(3) . ?
Th1 O9 2.567(3) . ?
Th1 O10 2.541(3) . ?
Th1 O12 2.597(3) . ?
Th1 O13 2.571(3) . ?
Th1 N1 2.679(4) . ?
Th1 N2 2.691(4) . ?
O1 C1 1.258(5) . ?
O2 C14 1.262(5) . ?
O3 N5 1.279(5) . ?
O4 N5 1.273(5) . ?
O5 N5 1.226(5) . ?
O6 N6 1.281(5) . ?
O7 N6 1.270(5) . ?
O8 N6 1.211(5) . ?
O9 N7 1.293(5) . ?
O10 N7 1.277(5) . ?
O11 N7 1.216(5) . ?
O12 N8 1.295(5) . ?
O13 N8 1.284(5) . ?
O14 N8 1.207(5) . ?
N1 C2 1.339(5) . ?
N1 C6 1.361(6) . ?
N2 C7 1.341(6) . ?
N2 C13 1.330(5) . ?
N3 C1 1.318(6) . ?
N3 C15 1.483(6) . ?
N3 C17 1.460(6) . ?
N3 C17A 1.410(6) . ?
N4 C14 1.322(5) . ?
N4 C24 1.477(6) . ?
N4 C26 1.441(6) . ?
C1 C2 1.509(6) . ?
C2 C3 1.402(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C5 C6 1.401(6) . ?
C5 C10 1.430(7) . ?
C6 C7 1.433(6) . ?
C7 C8 1.417(6) . ?
C8 C9 1.447(7) . ?
C8 C11 1.393(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.368(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C13 C14 1.511(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.501(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.522(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C23A 1.524(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.475(8) . ?
C24 C25A 1.498(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C27 1.377(6) . ?
C26 C31 1.402(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(8) . ?
C29 C30 1.396(7) . ?
C29 C32 1.500(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N9 C33 1.133(9) . ?
C33 C34 1.435(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O1 Th1 O2 178.98(10) . . ?
O1 Th1 O3 71.98(10) . . ?
O1 Th1 O4 114.56(10) . . ?
O1 Th1 O6 66.00(10) . . ?
O1 Th1 O7 110.63(10) . . ?
O1 Th1 O9 68.41(10) . . ?
O1 Th1 O10 113.12(11) . . ?
O1 Th1 O12 66.76(10) . . ?
O1 Th1 O13 110.14(10) . . ?
O1 Th1 N1 60.23(10) . . ?
O1 Th1 N2 118.63(10) . . ?
O2 Th1 O3 107.38(9) . . ?
O2 Th1 O4 65.19(9) . . ?
O2 Th1 O6 114.55(10) . . ?
O2 Th1 O7 70.21(10) . . ?
O2 Th1 O9 112.57(10) . . ?
O2 Th1 O10 67.67(10) . . ?
O2 Th1 O12 113.25(10) . . ?
O2 Th1 O13 69.44(10) . . ?
O2 Th1 N1 118.77(10) . . ?
O2 Th1 N2 60.35(11) . . ?
O3 Th1 N1 59.88(10) . . ?
O3 Th1 N2 66.63(10) . . ?
O4 Th1 O3 48.65(9) . . ?
O4 Th1 O7 63.63(10) . . ?
O4 Th1 N1 101.27(10) . . ?
O4 Th1 N2 64.71(10) . . ?
O6 Th1 O3 66.47(10) . . ?
O6 Th1 O4 66.90(10) . . ?
O6 Th1 O7 49.51(9) . . ?
O6 Th1 O9 66.66(10) . . ?
O6 Th1 O10 104.34(10) . . ?
O6 Th1 O12 122.53(10) . . ?
O6 Th1 O13 170.91(10) . . ?
O6 Th1 N1 112.05(10) . . ?
O6 Th1 N2 127.36(11) . . ?
O7 Th1 O3 99.56(10) . . ?
O7 Th1 N1 158.75(10) . . ?
O7 Th1 N2 119.12(10) . . ?
O9 Th1 O3 127.49(10) . . ?
O9 Th1 O4 125.73(10) . . ?
O9 Th1 O7 65.37(10) . . ?
O9 Th1 O12 66.86(10) . . ?
O9 Th1 O13 104.35(10) . . ?
O9 Th1 N1 121.16(10) . . ?
O9 Th1 N2 165.48(10) . . ?
O10 Th1 O3 167.38(10) . . ?
O10 Th1 O4 120.62(10) . . ?
O10 Th1 O7 67.93(10) . . ?
O10 Th1 O9 49.95(10) . . ?
O10 Th1 O12 67.34(10) . . ?
O10 Th1 O13 69.07(10) . . ?
O10 Th1 N1 132.73(11) . . ?
O10 Th1 N2 117.21(10) . . ?
O12 Th1 O3 124.55(9) . . ?
O12 Th1 O4 167.34(10) . . ?
O12 Th1 O7 128.54(10) . . ?
O12 Th1 N1 67.97(10) . . ?
O12 Th1 N2 103.22(10) . . ?
O13 Th1 O3 121.00(10) . . ?
O13 Th1 O4 121.60(10) . . ?
O13 Th1 O7 129.23(10) . . ?
O13 Th1 O12 49.69(10) . . ?
O13 Th1 N1 70.80(10) . . ?
O13 Th1 N2 61.71(10) . . ?
N1 Th1 N2 60.32(11) . . ?
C1 O1 Th1 124.3(3) . . ?
C14 O2 Th1 122.0(3) . . ?
N5 O3 Th1 96.2(2) . . ?
N5 O4 Th1 97.4(2) . . ?
N6 O6 Th1 99.2(2) . . ?
N6 O7 Th1 95.7(2) . . ?
N7 O9 Th1 97.1(2) . . ?
N7 O10 Th1 98.8(2) . . ?
N8 O12 Th1 97.0(2) . . ?
N8 O13 Th1 98.5(2) . . ?
C2 N1 Th1 119.5(3) . . ?
C2 N1 C6 117.8(4) . . ?
C6 N1 Th1 122.3(3) . . ?
C7 N2 Th1 121.5(3) . . ?
C13 N2 Th1 119.1(3) . . ?
C13 N2 C7 119.3(4) . . ?
C1 N3 C15 119.5(4) . . ?
C1 N3 C17 122.8(8) . . ?
C1 N3 C17A 122.3(9) . . ?
C17 N3 C15 116.5(8) . . ?
C17A N3 C15 118.0(9) . . ?
C14 N4 C24 118.3(4) . . ?
C14 N4 C26 123.9(4) . . ?
C26 N4 C24 116.2(4) . . ?
O4 N5 O3 115.9(4) . . ?
O5 N5 O3 122.1(4) . . ?
O5 N5 O4 122.0(4) . . ?
O6 N6 Th1 56.1(2) . . ?
O7 N6 Th1 59.6(2) . . ?
O7 N6 O6 115.6(3) . . ?
O8 N6 Th1 177.3(3) . . ?
O8 N6 O6 121.3(4) . . ?
O8 N6 O7 123.0(4) . . ?
O9 N7 Th1 57.7(2) . . ?
O10 N7 Th1 56.5(2) . . ?
O10 N7 O9 114.1(4) . . ?
O11 N7 Th1 176.2(3) . . ?
O11 N7 O9 122.8(4) . . ?
O11 N7 O10 123.0(4) . . ?
O12 N8 Th1 58.0(2) . . ?
O13 N8 Th1 56.8(2) . . ?
O13 N8 O12 114.7(4) . . ?
O14 N8 Th1 176.0(3) . . ?
O14 N8 O12 121.9(4) . . ?
O14 N8 O13 123.4(4) . . ?
O1 C1 N3 121.6(4) . . ?
O1 C1 C2 115.5(4) . . ?
N3 C1 C2 122.9(4) . . ?
N1 C2 C1 110.6(4) . . ?
N1 C2 C3 123.0(4) . . ?
C3 C2 C1 126.2(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C10 123.5(4) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C10 119.4(4) . . ?
N1 C6 C5 122.9(4) . . ?
N1 C6 C7 116.8(4) . . ?
C5 C6 C7 120.2(4) . . ?
N2 C7 C6 118.9(4) . . ?
N2 C7 C8 122.0(4) . . ?
C8 C7 C6 119.1(4) . . ?
C7 C8 C9 119.1(4) . . ?
C11 C8 C7 117.0(4) . . ?
C11 C8 C9 123.8(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.3(4) . . ?
C9 C10 H10 119.4 . . ?
C8 C11 H11 119.9 . . ?
C12 C11 C8 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 122.3(4) . . ?
N2 C13 C14 111.9(4) . . ?
C12 C13 C14 125.4(4) . . ?
O2 C14 N4 121.9(4) . . ?
O2 C14 C13 116.4(4) . . ?
N4 C14 C13 121.4(4) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.2(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 122.3(11) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 N3 117.4(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 117.5(11) . . ?
C21 C20 C23 122.5(11) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18A C17A N3 117.9(11) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A N3 122.1(11) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A C23A 123.0(10) . . ?
C21A C20A C23A 116.9(10) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C20 C23 H23A 109.6 . . ?
C20 C23 H23B 109.2 . . ?
C20 C23 H23C 109.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20A C23A H23D 109.9 . . ?
C20A C23A H23E 109.3 . . ?
C20A C23A H23F 109.2 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N4 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
N4 C24 H24C 108.7 . . ?
N4 C24 H24D 108.7 . . ?
N4 C24 C25A 114.4(16) . . ?
H24A C24 H24B 107.9 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 N4 112.3(5) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C25A C24 H24C 108.7 . . ?
C25A C24 H24D 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C27 C26 N4 120.2(4) . . ?
C27 C26 C31 120.3(4) . . ?
C31 C26 N4 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(5) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C32 121.3(5) . . ?
C30 C29 C28 117.4(5) . . ?
C30 C29 C32 121.2(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(5) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.1(5) . . ?
C30 C31 H31 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 C34 179.1(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O1 C1 N3 -140.8(4) . . . . ?
Th1 O1 C1 C2 39.9(5) . . . . ?
Th1 O2 C14 N4 -145.6(3) . . . . ?
Th1 O2 C14 C13 39.4(5) . . . . ?
Th1 O3 N5 O4 13.7(4) . . . . ?
Th1 O3 N5 O5 -163.0(4) . . . . ?
Th1 O4 N5 O3 -13.8(4) . . . . ?
Th1 O4 N5 O5 162.9(4) . . . . ?
Th1 O6 N6 O7 0.8(4) . . . . ?
Th1 O6 N6 O8 -179.1(3) . . . . ?
Th1 O7 N6 O6 -0.8(4) . . . . ?
Th1 O7 N6 O8 179.2(4) . . . . ?
Th1 O9 N7 O10 2.6(4) . . . . ?
Th1 O9 N7 O11 -175.5(4) . . . . ?
Th1 O10 N7 O9 -2.6(4) . . . . ?
Th1 O10 N7 O11 175.5(4) . . . . ?
Th1 O12 N8 O13 3.3(4) . . . . ?
Th1 O12 N8 O14 -175.3(4) . . . . ?
Th1 O13 N8 O12 -3.3(4) . . . . ?
Th1 O13 N8 O14 175.3(4) . . . . ?
Th1 N1 C2 C1 3.1(5) . . . . ?
Th1 N1 C2 C3 -171.2(3) . . . . ?
Th1 N1 C6 C5 173.8(3) . . . . ?
Th1 N1 C6 C7 -4.1(5) . . . . ?
Th1 N2 C7 C6 -3.9(5) . . . . ?
Th1 N2 C7 C8 176.6(3) . . . . ?
Th1 N2 C13 C12 -174.5(4) . . . . ?
Th1 N2 C13 C14 -1.6(5) . . . . ?
O1 C1 C2 N1 -25.2(6) . . . . ?
O1 C1 C2 C3 148.9(4) . . . . ?
N1 C2 C3 C4 -2.2(7) . . . . ?
N1 C6 C7 N2 5.2(6) . . . . ?
N1 C6 C7 C8 -175.3(4) . . . . ?
N2 C7 C8 C9 176.2(4) . . . . ?
N2 C7 C8 C11 -3.6(7) . . . . ?
N2 C13 C14 O2 -22.7(6) . . . . ?
N2 C13 C14 N4 162.3(4) . . . . ?
N3 C1 C2 N1 155.6(4) . . . . ?
N3 C1 C2 C3 -30.4(7) . . . . ?
N3 C17 C18 C19 -172.9(16) . . . . ?
N3 C17 C22 C21 173.2(15) . . . . ?
N3 C17A C18A C19A -179.7(15) . . . . ?
N3 C17A C22A C21A 179.7(16) . . . . ?
N4 C26 C27 C28 174.9(5) . . . . ?
N4 C26 C31 C30 -176.6(5) . . . . ?
C1 N3 C15 C16 96.5(5) . . . . ?
C1 N3 C17 C18 123.3(8) . . . . ?
C1 N3 C17 C22 -49.8(13) . . . . ?
C1 N3 C17A C18A 117.7(8) . . . . ?
C1 N3 C17A C22A -62.0(13) . . . . ?
C1 C2 C3 C4 -175.6(4) . . . . ?
C2 N1 C6 C5 1.5(6) . . . . ?
C2 N1 C6 C7 -176.5(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C3 C4 C5 C10 -177.7(4) . . . . ?
C4 C5 C6 N1 -3.3(7) . . . . ?
C4 C5 C6 C7 174.6(4) . . . . ?
C4 C5 C10 C9 -179.4(5) . . . . ?
C5 C6 C7 N2 -172.8(4) . . . . ?
C5 C6 C7 C8 6.7(6) . . . . ?
C6 N1 C2 C1 175.6(4) . . . . ?
C6 N1 C2 C3 1.3(6) . . . . ?
C6 C5 C10 C9 0.6(7) . . . . ?
C6 C7 C8 C9 -3.3(7) . . . . ?
C6 C7 C8 C11 176.9(4) . . . . ?
C7 N2 C13 C12 1.8(7) . . . . ?
C7 N2 C13 C14 174.7(4) . . . . ?
C7 C8 C9 C10 -1.5(7) . . . . ?
C7 C8 C11 C12 4.7(7) . . . . ?
C8 C9 C10 C5 2.9(7) . . . . ?
C8 C11 C12 C13 -2.7(8) . . . . ?
C9 C8 C11 C12 -175.1(5) . . . . ?
C10 C5 C6 N1 176.7(4) . . . . ?
C10 C5 C6 C7 -5.4(6) . . . . ?
C11 C8 C9 C10 178.4(5) . . . . ?
C11 C12 C13 N2 -0.6(7) . . . . ?
C11 C12 C13 C14 -172.6(4) . . . . ?
C12 C13 C14 O2 149.9(5) . . . . ?
C12 C13 C14 N4 -25.1(7) . . . . ?
C13 N2 C7 C6 179.9(4) . . . . ?
C13 N2 C7 C8 0.4(7) . . . . ?
C14 N4 C24 C25 93.3(6) . . . . ?
C14 N4 C24 C25A 159(3) . . . . ?
C14 N4 C26 C27 131.5(5) . . . . ?
C14 N4 C26 C31 -51.9(7) . . . . ?
C15 N3 C1 O1 -1.1(7) . . . . ?
C15 N3 C1 C2 178.1(4) . . . . ?
C15 N3 C17 C18 -69.7(12) . . . . ?
C15 N3 C17 C22 117.3(9) . . . . ?
C15 N3 C17A C18A -67.5(11) . . . . ?
C15 N3 C17A C22A 112.8(10) . . . . ?
C17 N3 C1 O1 165.6(10) . . . . ?
C17 N3 C1 C2 -15.2(11) . . . . ?
C17 N3 C15 C16 -71.0(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 -180(2) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C17A N3 C1 O1 173.6(10) . . . . ?
C17A N3 C1 C2 -7.2(11) . . . . ?
C17A N3 C15 C16 -78.5(10) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C23A 176(2) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C23 C20 C21 C22 180(2) . . . . ?
C23A C20A C21A C22A -176.4(19) . . . . ?
C24 N4 C14 O2 -4.3(7) . . . . ?
C24 N4 C14 C13 170.5(4) . . . . ?
C24 N4 C26 C27 -63.1(6) . . . . ?
C24 N4 C26 C31 113.5(5) . . . . ?
C26 N4 C14 O2 160.8(4) . . . . ?
C26 N4 C14 C13 -24.4(7) . . . . ?
C26 N4 C24 C25 -73.0(6) . . . . ?
C26 N4 C24 C25A -7(3) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C27 C26 C31 C30 0.0(8) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C27 C28 C29 C32 -176.2(5) . . . . ?
C28 C29 C30 C31 -2.1(8) . . . . ?
C29 C30 C31 C26 2.0(8) . . . . ?
C31 C26 C27 C28 -1.6(8) . . . . ?
C32 C29 C30 C31 174.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 82.8 27.5 '3 H2O'
2 0.500 1.000 0.500 82.8 27.5 '3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg3_7
_database_code_depnum_ccdc_archive 'CCDC 2499646'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_vrf_PLAT342_sg3_7               
;
RESPONSE:
Low-quality crystal, poor diffraction data.
;
_vrf_PLAT971_sg3_7               
;
RESPONSE:
Residual density near heavy atom caused by strong absorption
(plate-like crystal containing uranium).
;
_vrf_PLAT972_sg3_7               
;
RESPONSE:
Caused by unaccounted for twinning (highly mosaic crystal).
;
_vrf_PLAT973_sg3_7               
;
RESPONSE:
Caused by unaccounted for twinning (highly mosaic crystal).
;
_audit_creation_date             2025-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Cl2 N5 O7 U, N3 O11 U'
_chemical_formula_sum            'C30 H40 Cl2 N8 O18 U2'
_chemical_formula_weight         1347.66
_chemical_melting_point          ?
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0546(16)
_cell_length_b                   16.1875(14)
_cell_length_c                   18.9986(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.367(3)
_cell_angle_gamma                90
_cell_volume                     4566.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.853
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.277
_exptl_absorpt_correction_T_max  0.0123
_exptl_absorpt_correction_T_min  0.0009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1573 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.0732.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             8031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.100
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1491P)²+23.9837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2336
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C22A-C21 = C22-C21
 1.54 with sigma of 0.02
 N4-C27
 1.43 with sigma of 0.01
 N4-C28A
 2.5 with sigma of 0.02
 N4-C28
 2.5 with sigma of 0.02
 C27-C28
 1.54 with sigma of 0.01
 C27-C29
 2.5 with sigma of 0.02
 C29A-C30 = C30-C29
 1.54 with sigma of 0.01
 C27-C28A
 1.54 with sigma of 0.01
 C28A-C30
 2.5 with sigma of 0.02
 C28A-C29A
 1.54 with sigma of 0.02
 C25A-C24 = C25-C24 = C26-C25
 1.54 with sigma of 0.01
 C28-C30
 2.5 with sigma of 0.02
 C28-C29
 1.54 with sigma of 0.01
 C25A-C26A
 1.54 with sigma of 0.02
 C22-C21
 1.54 with sigma of 0.02
 C17-C16
 1.54 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C25 \\sim C26: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C27) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uiso(C28) = Uiso(C28A) = Uiso(C29) = Uiso(C29A)
Uanis(C22) = Uanis(C22A)
3. Rigid body (RIGU) restrains
 N4, C12, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H21A(0.65) H21B(0.65) H21C(0.35) H21D(0.35) H24A(0.5) H24B(0.5)
 H24C(0.5) H24D(0.5) H27A(0.5) H27B(0.5) H27C(0.5) H27D(0.5) H30D(0.5)
 H30E(0.5) H30F(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C22(0.65) H22A(0.65)
 H22B(0.65) H22C(0.65) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29C(0.5) H29D(0.5)
 C22A(0.35) H22D(0.35) H22E(0.35) H22F(0.35) C25A(0.5) H25C(0.5) H25D(0.5)
 C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C28A(0.5) H28C(0.5) H28D(0.5)
 C29A(0.5) H29A(0.5) H29B(0.5) O16(0.5) O17(0.5) O18(0.5) N8(0.5) O19(0.5)
 O20(0.5) O21(0.5) N9(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C21(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B),
 C24(H24C,H24D), C27(H27A,H27B), C27(H27C,H27D), C25(H25A,H25B), C28(H28A,H28B),
  C29(H29C,H29D), C25A(H25C,H25D), C28A(H28C,H28D), C29A(H29A,H29B)
5.b Me refined with riding coordinates:
 C30(H30D,H30E,H30F), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C22A(H22D,H22E,H22F), C26A(H26D,H26E,H26F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C13(H13), C14(H14)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.58207(4) 0.36203(4) 0.38386(3) 0.0621(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3994(4) 0.2161(3) 0.6439(3) 0.0907(13) Uani 1 1 d . . . . .
Cl2 Cl 0.4078(3) -0.0423(3) 0.3152(2) 0.0861(13) Uani 1 1 d . . . . .
O1 O 0.5788(7) 0.4502(7) 0.4867(6) 0.070(3) Uani 1 1 d . . . . .
O2 O 0.6033(8) 0.2781(8) 0.2872(6) 0.076(3) Uani 1 1 d . . . . .
O3 O 0.4644(7) 0.3726(7) 0.3338(6) 0.066(3) Uani 1 1 d . . . . .
O4 O 0.6993(7) 0.3497(7) 0.4358(6) 0.073(3) Uani 1 1 d . . . . .
O5 O 0.5966(8) 0.5142(8) 0.3687(6) 0.077(3) Uani 1 1 d . . . . .
O6 O 0.6086(8) 0.4382(8) 0.2801(7) 0.079(3) Uani 1 1 d . . . . .
O7 O 0.6087(11) 0.5722(9) 0.2688(9) 0.104(4) Uani 1 1 d . . . . .
N1 N 0.5382(8) 0.2968(8) 0.4899(7) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.5507(8) 0.2031(7) 0.3805(6) 0.059(3) Uani 1 1 d . . . . .
N3 N 0.6417(9) 0.4568(8) 0.6153(7) 0.066(3) Uani 1 1 d . . . . .
N4 N 0.6659(12) 0.1647(12) 0.2632(11) 0.112(6) Uani 1 1 d D U . . .
N5 N 0.6046(10) 0.5101(10) 0.3044(8) 0.077(4) Uani 1 1 d . . . . .
C1 C 0.5887(10) 0.4223(10) 0.5524(8) 0.063(4) Uani 1 1 d . . . . .
C2 C 0.5404(10) 0.3417(9) 0.5484(8) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.4975(11) 0.3193(10) 0.5967(9) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.4982 0.3549 0.6367 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4539(11) 0.2445(13) 0.5851(8) 0.074(4) Uani 1 1 d . . . . .
C5 C 0.4525(10) 0.1934(10) 0.5249(8) 0.066(4) Uani 1 1 d . . . . .
C6 C 0.4962(10) 0.2217(9) 0.4813(8) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.5011(10) 0.1720(9) 0.4191(8) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.4566(10) 0.0929(9) 0.4042(8) 0.064(4) Uani 1 1 d . . . . .
C9 C 0.4652(11) 0.0512(10) 0.3429(8) 0.067(4) Uani 1 1 d . . . . .
C10 C 0.5147(12) 0.0789(10) 0.3032(9) 0.075(5) Uani 1 1 d . . . . .
H10 H 0.5206 0.0473 0.2633 0.091 Uiso 1 1 calc R U . . .
C11 C 0.5565(10) 0.1559(11) 0.3238(9) 0.070(4) Uani 1 1 d . . . . .
C12 C 0.6126(12) 0.2009(13) 0.2879(9) 0.079(4) Uani 1 1 d . U . . .
C13 C 0.4102(11) 0.0688(10) 0.4503(8) 0.069(4) Uani 1 1 d . . . . .
H13 H 0.3785 0.0179 0.4399 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4088(11) 0.1145(10) 0.5080(9) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.3783 0.0945 0.5386 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6878(11) 0.5368(10) 0.6097(9) 0.069(4) Uani 1 1 d . . . . .
H15A H 0.7038 0.5686 0.6576 0.083 Uiso 1 1 calc R U . . .
H15B H 0.6468 0.5710 0.5675 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7740(13) 0.5159(11) 0.5951(11) 0.090(5) Uani 1 1 d D . . . .
H16A H 0.8141 0.4811 0.6372 0.108 Uiso 1 1 calc R U . . .
H16B H 0.7574 0.4839 0.5473 0.108 Uiso 1 1 calc R U . . .
C17 C 0.8250(15) 0.5951(12) 0.5891(11) 0.098(6) Uani 1 1 d D . . . .
H17A H 0.8798 0.5790 0.5803 0.118 Uiso 1 1 calc R U . . .
H17B H 0.8445 0.6251 0.6381 0.118 Uiso 1 1 calc R U . . .
C18 C 0.7678(17) 0.6539(15) 0.5243(13) 0.123(9) Uani 1 1 d . . . . .
H18A H 0.7423 0.6229 0.4765 0.184 Uiso 1 1 calc R U . . .
H18B H 0.8061 0.6985 0.5186 0.184 Uiso 1 1 calc R U . . .
H18C H 0.7190 0.6775 0.5369 0.184 Uiso 1 1 calc R U . . .
C19 C 0.6742(11) 0.4187(9) 0.6894(7) 0.063(4) Uani 1 1 d . . . . .
H19A H 0.7408 0.4209 0.7108 0.076 Uiso 1 1 calc R U . . .
H19B H 0.6564 0.3597 0.6833 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6407(12) 0.4570(11) 0.7460(9) 0.074(4) Uani 1 1 d . . . . .
H20A H 0.5740 0.4586 0.7239 0.088 Uiso 1 1 calc R U . . .
H20B H 0.6627 0.5146 0.7562 0.088 Uiso 1 1 calc R U . . .
C21 C 0.6734(14) 0.4073(11) 0.8233(10) 0.094(6) Uani 1 1 d D . . . .
H21A H 0.7380 0.3937 0.8388 0.113 Uiso 0.65 1 calc R U P A 1
H21B H 0.6668 0.4425 0.8635 0.113 Uiso 0.65 1 calc R U P A 1
H21C H 0.6608 0.3481 0.8106 0.113 Uiso 0.35 1 calc R U P B 2
H21D H 0.7396 0.4134 0.8476 0.113 Uiso 0.35 1 calc R U P B 2
C23 C 0.6909(15) 0.0755(14) 0.2726(12) 0.100(6) Uani 1 1 d . . . . .
H23A H 0.6752 0.0524 0.3142 0.120 Uiso 1 1 calc R U . . .
H23B H 0.7570 0.0706 0.2880 0.120 Uiso 1 1 calc R U . . .
C24 C 0.6444(18) 0.0235(14) 0.2002(13) 0.113(7) Uani 1 1 d D . . . .
H24A H 0.6576 -0.0354 0.2136 0.136 Uiso 0.5 1 calc R U P C 1
H24B H 0.5785 0.0310 0.1837 0.136 Uiso 0.5 1 calc R U P C 1
H24C H 0.5784 0.0278 0.1853 0.136 Uiso 0.5 1 calc R U P D 2
H24D H 0.6592 0.0475 0.1584 0.136 Uiso 0.5 1 calc R U P D 2
C27 C 0.7321(15) 0.2140(16) 0.2485(14) 0.139(8) Uani 1 1 d D U . . .
H27A H 0.7000 0.2557 0.2094 0.167 Uiso 0.5 1 calc R U P E 1
H27B H 0.7656 0.1778 0.2266 0.167 Uiso 0.5 1 calc R U P E 1
H27C H 0.7135 0.2728 0.2429 0.167 Uiso 0.5 1 calc R U P F 3
H27D H 0.7372 0.1958 0.2006 0.167 Uiso 0.5 1 calc R U P F 3
C30 C 0.9695(18) 0.268(2) 0.394(2) 0.214(18) Uani 1 1 d D U . . .
H30D H 1.0150 0.3092 0.3968 0.321 Uiso 0.5 1 calc R U P G 3
H30E H 0.9453 0.2795 0.4334 0.321 Uiso 0.5 1 calc R U P G 3
H30F H 0.9969 0.2127 0.4028 0.321 Uiso 0.5 1 calc R U P G 3
H30A H 1.0246 0.2348 0.4157 0.321 Uiso 0.5 1 calc R U P H 1
H30B H 0.9760 0.3082 0.3583 0.321 Uiso 0.5 1 calc R U P H 1
H30C H 0.9587 0.2966 0.4353 0.321 Uiso 0.5 1 calc R U P H 1
C22 C 0.6200(18) 0.3278(15) 0.8167(16) 0.083(7) Uani 0.65 1 d D . P I 1
H22A H 0.6424 0.2989 0.8657 0.125 Uiso 0.65 1 calc R U P I 1
H22B H 0.5561 0.3411 0.8024 0.125 Uiso 0.65 1 calc R U P I 1
H22C H 0.6273 0.2922 0.7777 0.125 Uiso 0.65 1 calc R U P I 1
C25 C 0.671(3) 0.043(3) 0.132(2) 0.139(17) Uani 0.5 1 d D U P J 1
H25A H 0.7369 0.0380 0.1477 0.166 Uiso 0.5 1 calc R U P J 1
H25B H 0.6529 0.1001 0.1144 0.166 Uiso 0.5 1 calc R U P J 1
C26 C 0.622(4) -0.019(3) 0.068(3) 0.142(17) Uani 0.5 1 d D U P J 1
H26A H 0.6385 -0.0075 0.0244 0.214 Uiso 0.5 1 calc R U P J 1
H26B H 0.6409 -0.0752 0.0865 0.214 Uiso 0.5 1 calc R U P J 1
H26C H 0.5572 -0.0133 0.0533 0.214 Uiso 0.5 1 calc R U P J 1
C28 C 0.8007(19) 0.259(3) 0.317(3) 0.22(2) Uiso 0.5 1 d D . P K 1
H28A H 0.8136 0.3144 0.3014 0.264 Uiso 0.5 1 calc R U P K 1
H28B H 0.7746 0.2675 0.3565 0.264 Uiso 0.5 1 calc R U P K 1
C29 C 0.889(3) 0.210(2) 0.352(4) 0.22(2) Uiso 0.5 1 d D . P K 1
H29C H 0.9001 0.1803 0.3112 0.264 Uiso 0.5 1 calc R U P K 1
H29D H 0.8828 0.1687 0.3882 0.264 Uiso 0.5 1 calc R U P K 1
C22A C 0.634(3) 0.430(3) 0.884(2) 0.083(7) Uani 0.35 1 d D . P I 2
H22D H 0.6602 0.3936 0.9287 0.125 Uiso 0.35 1 calc R U P I 2
H22E H 0.6473 0.4874 0.8997 0.125 Uiso 0.35 1 calc R U P I 2
H22F H 0.5681 0.4217 0.8625 0.125 Uiso 0.35 1 calc R U P I 2
C25A C 0.671(4) -0.0682(18) 0.208(3) 0.17(2) Uiso 0.5 1 d D . P J 2
H25C H 0.7363 -0.0734 0.2215 0.198 Uiso 0.5 1 calc R U P J 2
H25D H 0.6565 -0.0928 0.2502 0.198 Uiso 0.5 1 calc R U P J 2
C26A C 0.620(5) -0.115(4) 0.134(3) 0.16(2) Uiso 0.5 1 d D . P J 2
H26D H 0.6374 -0.1733 0.1407 0.247 Uiso 0.5 1 calc R U P J 2
H26E H 0.5547 -0.1104 0.1217 0.247 Uiso 0.5 1 calc R U P J 2
H26F H 0.6344 -0.0910 0.0930 0.247 Uiso 0.5 1 calc R U P J 2
C28A C 0.824(2) 0.204(4) 0.316(3) 0.22(2) Uiso 0.5 1 d D . P K 3
H28C H 0.8150 0.2077 0.3643 0.264 Uiso 0.5 1 calc R U P K 3
H28D H 0.8492 0.1489 0.3130 0.264 Uiso 0.5 1 calc R U P K 3
C29A C 0.893(4) 0.271(4) 0.315(3) 0.22(2) Uiso 0.5 1 d D . P K 3
H29A H 0.9160 0.2587 0.2750 0.264 Uiso 0.5 1 calc R U P K 3
H29B H 0.8641 0.3259 0.3058 0.264 Uiso 0.5 1 calc R U P K 3
U2 U 0.82368(4) 0.21990(4) 0.62330(3) 0.0635(2) Uani 1 1 d . . . . .
O8 O 0.7351(8) 0.2914(7) 0.5920(6) 0.075(3) Uani 1 1 d . . . . .
O9 O 0.9103(8) 0.1473(7) 0.6567(7) 0.078(3) Uani 1 1 d . . . . .
O10 O 0.8597(7) 0.2785(6) 0.7512(5) 0.066(3) Uani 1 1 d . . . . .
O11 O 0.7668(7) 0.1776(7) 0.7213(6) 0.077(3) Uani 1 1 d . . . . .
O12 O 0.8068(8) 0.2341(8) 0.8342(6) 0.077(3) Uani 1 1 d . . . . .
O13 O 0.7161(8) 0.1056(8) 0.5729(6) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.7731(8) 0.1544(7) 0.4958(6) 0.072(3) Uani 1 1 d . . . . .
O15 O 0.6839(9) 0.0484(8) 0.4613(6) 0.086(3) Uani 1 1 d . . . . .
N6 N 0.8105(9) 0.2297(8) 0.7717(7) 0.064(3) Uani 1 1 d . . . . .
N7 N 0.7222(10) 0.1009(9) 0.5078(8) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.9164(18) 0.3458(16) 0.6484(14) 0.071(6) Uiso 0.5 1 d . . P L 1
O17 O 0.879(3) 0.293(2) 0.537(2) 0.067(9) Uani 0.5 1 d . . P L 1
O18 O 0.956(2) 0.407(2) 0.5640(18) 0.110(9) Uiso 0.5 1 d . . P L 1
N8 N 0.923(2) 0.349(2) 0.5847(19) 0.080(8) Uiso 0.5 1 d . . P L 1
O19 O 0.9462(19) 0.3219(17) 0.6529(15) 0.076(7) Uiso 0.5 1 d . . P L 2
O20 O 0.902(3) 0.263(2) 0.542(2) 0.065(8) Uani 0.5 1 d . . P L 2
O21 O 1.009(3) 0.358(2) 0.575(2) 0.124(11) Uiso 0.5 1 d . . P L 2
N9 N 0.954(3) 0.314(2) 0.590(2) 0.087(9) Uiso 0.5 1 d . . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O1 2.436(11) . ?
U1 O2 2.410(11) . ?
U1 O3 1.771(10) . ?
U1 O4 1.773(10) . ?
U1 O5 2.502(12) . ?
U1 O6 2.496(11) . ?
U1 N1 2.599(13) . ?
U1 N2 2.618(11) . ?
Cl1 C4 1.723(16) . ?
Cl2 C9 1.746(16) . ?
O1 C1 1.280(17) . ?
O2 C12 1.26(2) . ?
O5 N5 1.277(18) . ?
O6 N5 1.263(18) . ?
O7 N5 1.228(18) . ?
N1 C2 1.318(18) . ?
N1 C6 1.369(19) . ?
N2 C7 1.367(19) . ?
N2 C11 1.35(2) . ?
N3 C1 1.301(18) . ?
N3 C15 1.52(2) . ?
N3 C19 1.441(18) . ?
N4 C12 1.27(2) . ?
N4 C23 1.49(3) . ?
N4 C27 1.439(10) . ?
C1 C2 1.50(2) . ?
C2 C3 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.35(2) . ?
C5 C14 1.43(2) . ?
C6 C7 1.45(2) . ?
C7 C8 1.44(2) . ?
C8 C9 1.40(2) . ?
C8 C13 1.40(2) . ?
C9 C10 1.36(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(2) . ?
C11 C12 1.51(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.33(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.55(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.55(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.51(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.58(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.525(14) . ?
C21 C22A 1.563(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.54(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.536(10) . ?
C24 C25A 1.535(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.539(10) . ?
C27 C28A 1.552(10) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.549(10) . ?
C30 C29A 1.537(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.538(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.536(10) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.53(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.54(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
U2 O8 1.753(11) . ?
U2 O9 1.746(12) . ?
U2 O10 2.463(9) . ?
U2 O11 2.463(12) . ?
U2 O13 2.462(12) . ?
U2 O14 2.481(11) . ?
U2 O16 2.46(2) . ?
U2 O17 2.45(5) . ?
U2 O19 2.46(3) . ?
U2 O20 2.43(5) . ?
O10 N6 1.279(16) . ?
O11 N6 1.268(16) . ?
O12 N6 1.213(16) . ?
O13 N7 1.280(17) . ?
O14 N7 1.269(17) . ?
O15 N7 1.212(17) . ?
O16 N8 1.26(4) . ?
O17 N8 1.28(6) . ?
O18 N8 1.21(4) . ?
O19 N9 1.26(4) . ?
O20 N9 1.28(5) . ?
O21 N9 1.25(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
O1 U1 O5 63.1(4) . . ?
O1 U1 O6 114.0(4) . . ?
O1 U1 N1 61.4(4) . . ?
O1 U1 N2 122.2(4) . . ?
O2 U1 O1 173.5(4) . . ?
O2 U1 O5 114.9(4) . . ?
O2 U1 O6 63.9(4) . . ?
O2 U1 N1 121.4(4) . . ?
O2 U1 N2 60.6(4) . . ?
O3 U1 O1 91.7(4) . . ?
O3 U1 O2 94.4(4) . . ?
O3 U1 O4 178.4(5) . . ?
O3 U1 O5 88.3(4) . . ?
O3 U1 O6 89.8(5) . . ?
O3 U1 N1 84.6(4) . . ?
O3 U1 N2 85.7(4) . . ?
O4 U1 O1 87.8(5) . . ?
O4 U1 O2 86.1(5) . . ?
O4 U1 O5 92.8(4) . . ?
O4 U1 O6 91.8(5) . . ?
O4 U1 N1 93.8(4) . . ?
O4 U1 N2 93.2(5) . . ?
O5 U1 N1 123.7(4) . . ?
O5 U1 N2 172.1(3) . . ?
O6 U1 O5 51.0(4) . . ?
O6 U1 N1 172.6(4) . . ?
O6 U1 N2 123.7(4) . . ?
N1 U1 N2 60.8(4) . . ?
C1 O1 U1 122.9(10) . . ?
C12 O2 U1 127.0(11) . . ?
N5 O5 U1 96.1(10) . . ?
N5 O6 U1 96.7(9) . . ?
C2 N1 U1 120.1(10) . . ?
C2 N1 C6 116.5(13) . . ?
C6 N1 U1 122.3(9) . . ?
C7 N2 U1 119.6(9) . . ?
C11 N2 U1 120.2(10) . . ?
C11 N2 C7 116.8(13) . . ?
C1 N3 C15 117.9(13) . . ?
C1 N3 C19 125.5(13) . . ?
C19 N3 C15 115.5(12) . . ?
C12 N4 C23 126.4(19) . . ?
C12 N4 C27 118(2) . . ?
C27 N4 C23 112.0(18) . . ?
O5 N5 U1 58.2(8) . . ?
O6 N5 U1 57.9(8) . . ?
O6 N5 O5 115.9(14) . . ?
O7 N5 U1 176.2(13) . . ?
O7 N5 O5 122.0(16) . . ?
O7 N5 O6 122.0(15) . . ?
O1 C1 N3 122.7(14) . . ?
O1 C1 C2 112.7(12) . . ?
N3 C1 C2 124.3(13) . . ?
N1 C2 C1 111.7(13) . . ?
N1 C2 C3 123.5(14) . . ?
C3 C2 C1 124.7(13) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(15) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 Cl1 119.0(14) . . ?
C3 C4 C5 119.9(15) . . ?
C5 C4 Cl1 121.2(14) . . ?
C4 C5 C14 124.1(15) . . ?
C6 C5 C4 116.7(15) . . ?
C6 C5 C14 119.2(14) . . ?
N1 C6 C7 114.3(13) . . ?
C5 C6 N1 125.0(14) . . ?
C5 C6 C7 120.7(14) . . ?
N2 C7 C6 117.0(13) . . ?
N2 C7 C8 124.6(13) . . ?
C8 C7 C6 118.3(14) . . ?
C9 C8 C7 113.2(15) . . ?
C9 C8 C13 129.1(15) . . ?
C13 C8 C7 117.7(14) . . ?
C8 C9 Cl2 117.5(13) . . ?
C10 C9 Cl2 118.1(12) . . ?
C10 C9 C8 124.5(15) . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(15) . . ?
C11 C10 H10 121.4 . . ?
N2 C11 C10 123.7(16) . . ?
N2 C11 C12 108.7(15) . . ?
C10 C11 C12 127.5(16) . . ?
O2 C12 N4 123(2) . . ?
O2 C12 C11 113.4(15) . . ?
N4 C12 C11 123.3(19) . . ?
C8 C13 H13 118.7 . . ?
C14 C13 C8 122.6(16) . . ?
C14 C13 H13 118.7 . . ?
C5 C14 H14 119.3 . . ?
C13 C14 C5 121.4(16) . . ?
C13 C14 H14 119.3 . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
N3 C15 C16 108.7(13) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.5(16) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.4(17) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
N3 C19 C20 115.2(13) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.8(14) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 H21C 107.5 . . ?
C20 C21 H21D 107.5 . . ?
H21A C21 H21B 107.9 . . ?
H21C C21 H21D 107.0 . . ?
C22 C21 C20 112.1(17) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C22A C21 C20 119(2) . . ?
C22A C21 H21C 107.5 . . ?
C22A C21 H21D 107.5 . . ?
N4 C23 H23A 108.8 . . ?
N4 C23 H23B 108.8 . . ?
N4 C23 C24 113.9(19) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
C23 C24 H24C 108.6 . . ?
C23 C24 H24D 108.6 . . ?
H24A C24 H24B 107.4 . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 C23 116(2) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C25A C24 C23 115(3) . . ?
C25A C24 H24C 108.6 . . ?
C25A C24 H24D 108.6 . . ?
N4 C27 H27A 108.3 . . ?
N4 C27 H27B 108.3 . . ?
N4 C27 H27C 109.9 . . ?
N4 C27 H27D 109.9 . . ?
N4 C27 C28 116.1(16) . . ?
N4 C27 C28A 109.0(14) . . ?
H27A C27 H27B 107.4 . . ?
H27C C27 H27D 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C28A C27 H27C 109.9 . . ?
C28A C27 H27D 109.9 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C29A C30 H30D 109.5 . . ?
C29A C30 H30E 109.5 . . ?
C29A C30 H30F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C24 C25 C26 108(3) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(15) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C30 C29 H29C 109.4 . . ?
C30 C29 H29D 109.4 . . ?
C28 C29 C30 111.2(15) . . ?
C28 C29 H29C 109.4 . . ?
C28 C29 H29D 109.4 . . ?
H29C C29 H29D 108.0 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C25A H25C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
H25C C25A H25D 108.1 . . ?
C26A C25A C24 111(4) . . ?
C26A C25A H25C 109.5 . . ?
C26A C25A H25D 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27 C28A H28C 109.1 . . ?
C27 C28A H28D 109.1 . . ?
H28C C28A H28D 107.8 . . ?
C29A C28A C27 113(3) . . ?
C29A C28A H28C 109.1 . . ?
C29A C28A H28D 109.1 . . ?
C30 C29A C28A 106.4(16) . . ?
C30 C29A H29A 110.5 . . ?
C30 C29A H29B 110.5 . . ?
C28A C29A H29A 110.5 . . ?
C28A C29A H29B 110.5 . . ?
H29A C29A H29B 108.6 . . ?
O8 U2 O10 86.3(4) . . ?
O8 U2 O11 87.3(5) . . ?
O8 U2 O13 90.3(5) . . ?
O8 U2 O14 91.7(4) . . ?
O8 U2 O16 82.7(8) . . ?
O8 U2 O17 84.8(8) . . ?
O8 U2 O19 96.3(8) . . ?
O8 U2 O20 98.3(8) . . ?
O9 U2 O8 178.0(5) . . ?
O9 U2 O10 92.6(4) . . ?
O9 U2 O11 90.7(5) . . ?
O9 U2 O13 88.8(5) . . ?
O9 U2 O14 89.2(5) . . ?
O9 U2 O16 98.5(7) . . ?
O9 U2 O17 97.2(8) . . ?
O9 U2 O19 84.9(8) . . ?
O9 U2 O20 83.8(8) . . ?
O10 U2 O14 173.9(4) . . ?
O10 U2 O19 69.5(7) . . ?
O11 U2 O10 51.4(4) . . ?
O11 U2 O14 122.8(4) . . ?
O11 U2 O19 120.5(7) . . ?
O13 U2 O10 122.6(3) . . ?
O13 U2 O11 71.2(4) . . ?
O13 U2 O14 51.6(3) . . ?
O13 U2 O19 166.7(7) . . ?
O16 U2 O10 66.0(6) . . ?
O16 U2 O11 117.1(7) . . ?
O16 U2 O13 168.7(7) . . ?
O16 U2 O14 119.5(6) . . ?
O17 U2 O10 117.7(11) . . ?
O17 U2 O11 167.1(9) . . ?
O17 U2 O13 118.9(11) . . ?
O17 U2 O14 67.7(11) . . ?
O17 U2 O16 51.8(12) . . ?
O19 U2 O14 116.5(7) . . ?
O20 U2 O10 122.2(9) . . ?
O20 U2 O11 171.5(9) . . ?
O20 U2 O13 114.9(9) . . ?
O20 U2 O14 63.7(9) . . ?
O20 U2 O19 52.7(11) . . ?
N6 O10 U2 97.0(8) . . ?
N6 O11 U2 97.4(9) . . ?
N7 O13 U2 96.9(9) . . ?
N7 O14 U2 96.3(9) . . ?
O10 N6 U2 57.1(7) . . ?
O11 N6 U2 57.0(8) . . ?
O11 N6 O10 114.1(12) . . ?
O12 N6 U2 178.7(11) . . ?
O12 N6 O10 121.9(13) . . ?
O12 N6 O11 124.0(14) . . ?
O13 N7 U2 57.2(8) . . ?
O14 N7 U2 58.0(7) . . ?
O14 N7 O13 115.1(13) . . ?
O15 N7 U2 176.3(12) . . ?
O15 N7 O13 122.9(15) . . ?
O15 N7 O14 122.0(14) . . ?
N8 O16 U2 97(2) . . ?
N8 O17 U2 96(3) . . ?
O16 N8 U2 57.8(18) . . ?
O16 N8 O17 115(4) . . ?
O17 N8 U2 57(2) . . ?
O18 N8 U2 173(3) . . ?
O18 N8 O16 124(4) . . ?
O18 N8 O17 120(4) . . ?
N9 O19 U2 94(2) . . ?
N9 O20 U2 95(3) . . ?
O19 N9 U2 59.4(19) . . ?
O19 N9 O20 117(4) . . ?
O20 N9 U2 58(2) . . ?
O21 N9 U2 178(3) . . ?
O21 N9 O19 120(4) . . ?
O21 N9 O20 123(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 N3 133.8(13) . . . . ?
U1 O1 C1 C2 -40.4(16) . . . . ?
U1 O2 C12 N4 -141.8(16) . . . . ?
U1 O2 C12 C11 36(2) . . . . ?
U1 O5 N5 O6 -4.8(14) . . . . ?
U1 O5 N5 O7 175.6(15) . . . . ?
U1 O6 N5 O5 4.8(14) . . . . ?
U1 O6 N5 O7 -175.5(15) . . . . ?
U1 N1 C2 C1 -12.5(16) . . . . ?
U1 N1 C2 C3 163.2(11) . . . . ?
U1 N1 C6 C5 -163.1(12) . . . . ?
U1 N1 C6 C7 16.4(16) . . . . ?
U1 N2 C7 C6 -22.0(16) . . . . ?
U1 N2 C7 C8 160.4(10) . . . . ?
U1 N2 C11 C10 -158.9(12) . . . . ?
U1 N2 C11 C12 20.1(15) . . . . ?
Cl1 C4 C5 C6 179.1(12) . . . . ?
Cl1 C4 C5 C14 -1(2) . . . . ?
Cl2 C9 C10 C11 176.9(11) . . . . ?
O1 C1 C2 N1 32.4(18) . . . . ?
O1 C1 C2 C3 -143.2(15) . . . . ?
N1 C2 C3 C4 3(2) . . . . ?
N1 C6 C7 N2 4.0(18) . . . . ?
N1 C6 C7 C8 -178.2(12) . . . . ?
N2 C7 C8 C9 -3(2) . . . . ?
N2 C7 C8 C13 178.3(13) . . . . ?
N2 C11 C12 O2 -33.6(19) . . . . ?
N2 C11 C12 N4 144.1(18) . . . . ?
N3 C1 C2 N1 -141.7(15) . . . . ?
N3 C1 C2 C3 43(2) . . . . ?
N3 C15 C16 C17 -179.7(13) . . . . ?
N3 C19 C20 C21 175.6(14) . . . . ?
N4 C23 C24 C25 66(4) . . . . ?
N4 C23 C24 C25A 179(4) . . . . ?
N4 C27 C28 C29 97(4) . . . . ?
N4 C27 C28A C29A -165(5) . . . . ?
C1 N3 C15 C16 -83.7(17) . . . . ?
C1 N3 C19 C20 -114.0(17) . . . . ?
C1 C2 C3 C4 178.3(14) . . . . ?
C2 N1 C6 C5 5(2) . . . . ?
C2 N1 C6 C7 -175.9(12) . . . . ?
C2 C3 C4 Cl1 -179.4(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C4 C5 C14 -179.9(15) . . . . ?
C4 C5 C6 N1 -3(2) . . . . ?
C4 C5 C6 C7 178.0(14) . . . . ?
C4 C5 C14 C13 -179.7(16) . . . . ?
C5 C6 C7 N2 -176.5(13) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 N1 C2 C1 179.5(12) . . . . ?
C6 N1 C2 C3 -5(2) . . . . ?
C6 C5 C14 C13 0(2) . . . . ?
C6 C7 C8 C9 179.5(12) . . . . ?
C6 C7 C8 C13 0.7(19) . . . . ?
C7 N2 C11 C10 0(2) . . . . ?
C7 N2 C11 C12 179.3(13) . . . . ?
C7 C8 C9 Cl2 -175.8(10) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C7 C8 C13 C14 -3(2) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C8 C13 C14 C5 2(2) . . . . ?
C9 C8 C13 C14 178.9(15) . . . . ?
C9 C10 C11 N2 0(2) . . . . ?
C9 C10 C11 C12 -178.4(15) . . . . ?
C10 C11 C12 O2 145.3(16) . . . . ?
C10 C11 C12 N4 -37(3) . . . . ?
C11 N2 C7 C6 178.7(12) . . . . ?
C11 N2 C7 C8 1(2) . . . . ?
C12 N4 C23 C24 104(3) . . . . ?
C12 N4 C27 C28 62(3) . . . . ?
C12 N4 C27 C28A 101(4) . . . . ?
C13 C8 C9 Cl2 3(2) . . . . ?
C13 C8 C9 C10 -177.6(15) . . . . ?
C14 C5 C6 N1 177.9(14) . . . . ?
C14 C5 C6 C7 -2(2) . . . . ?
C15 N3 C1 O1 5(2) . . . . ?
C15 N3 C1 C2 178.1(13) . . . . ?
C15 N3 C19 C20 78.1(17) . . . . ?
C15 C16 C17 C18 -59(2) . . . . ?
C19 N3 C1 O1 -163.1(15) . . . . ?
C19 N3 C1 C2 10(2) . . . . ?
C19 N3 C15 C16 85.2(16) . . . . ?
C19 C20 C21 C22 -76(2) . . . . ?
C19 C20 C21 C22A -171(3) . . . . ?
C23 N4 C12 O2 170.1(19) . . . . ?
C23 N4 C12 C11 -7(3) . . . . ?
C23 N4 C27 C28 -98(3) . . . . ?
C23 N4 C27 C28A -59(4) . . . . ?
C23 C24 C25 C26 176(4) . . . . ?
C23 C24 C25A C26A 179(4) . . . . ?
C27 N4 C12 O2 13(3) . . . . ?
C27 N4 C12 C11 -164.3(17) . . . . ?
C27 N4 C23 C24 -98(2) . . . . ?
C27 C28 C29 C30 154(5) . . . . ?
C27 C28A C29A C30 165(6) . . . . ?
U2 O10 N6 O11 -1.0(12) . . . . ?
U2 O10 N6 O12 179.0(11) . . . . ?
U2 O11 N6 O10 1.0(12) . . . . ?
U2 O11 N6 O12 -179.0(12) . . . . ?
U2 O13 N7 O14 -2.8(14) . . . . ?
U2 O13 N7 O15 175.6(14) . . . . ?
U2 O14 N7 O13 2.7(14) . . . . ?
U2 O14 N7 O15 -175.7(13) . . . . ?
U2 O16 N8 O17 3(4) . . . . ?
U2 O16 N8 O18 172(4) . . . . ?
U2 O17 N8 O16 -3(4) . . . . ?
U2 O17 N8 O18 -172(3) . . . . ?
U2 O19 N9 O20 0(4) . . . . ?
U2 O19 N9 O21 178(4) . . . . ?
U2 O20 N9 O19 0(4) . . . . ?
U2 O20 N9 O21 -178(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 263.7 80.7 ?
2 0.000 0.389 0.281 7.3 0.0 ?
3 0.000 0.611 0.719 7.3 0.0 ?
4 0.500 0.500 0.000 263.7 80.7 ?
5 0.500 0.111 0.781 7.3 0.0 ?
6 0.500 0.889 0.219 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
