# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_th-dpam-f
_database_code_depnum_ccdc_archive 'CCDC 2288552'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H61 Cl0.08 F0.92 N6 Th'
_chemical_formula_sum            'C61 H61 Cl0.08 F0.92 N6 Th'
_chemical_formula_weight         1130.51
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.63492(9)
_cell_length_b                   11.85014(7)
_cell_length_c                   24.83906(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.9154(5)
_cell_angle_gamma                90
_cell_volume                     4895.80(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33312
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.6
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    10.255
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2275
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51244
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.779
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9783
_reflns_number_total             10134
_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       
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_collection       
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_reduction        
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_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. (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+9.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          
;
The halide anion attached to Th was a mixture of F ion and Cl ion.  The mixture 
was modeled by fixing the site occupancy factors for the two halides to sum 
to 1, setting the occupancy for F ion to the variable x and that of the Cl ion to 1-x.  
The variable x was refined while refining a common isotropic displacement parameter for 
the halides.  When x converged, the site occupancy factors were fixed at the refined 
values and the ions isotropic displacement parameters were refined independently.  
The site occupancy for F was 92%.  In the final refinement model, the F ion was refined 
anisotropically, while the Cl ion was refined isotropically.
;
_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. Others
 Fixed Sof: F1(0.92) Cl7(0.08)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C53(H53A,H53B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C25(H25), C26(H26), C27(H27), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75965(2) 0.62217(2) 0.76745(2) 0.01314(5) Uani 1 1 d . . . . .
F1 F 0.85772(18) 0.6797(2) 0.82039(12) 0.0308(5) Uani 0.92 1 d . . P . .
N1 N 0.65285(18) 0.6240(2) 0.85173(12) 0.0165(6) Uani 1 1 d . . . . .
N2 N 0.75942(15) 0.4396(2) 0.83597(10) 0.0149(5) Uani 1 1 d . . . . .
N3 N 0.87106(15) 0.4543(2) 0.75922(10) 0.0151(5) Uani 1 1 d . . . . .
N4 N 0.85952(18) 0.6145(2) 0.67743(12) 0.0169(6) Uani 1 1 d . . . . .
N5 N 0.78792(16) 0.8173(2) 0.71234(11) 0.0171(5) Uani 1 1 d . . . . .
N6 N 0.70532(16) 0.8214(2) 0.80378(11) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.61004(19) 0.7185(3) 0.85242(12) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.52671(19) 0.7009(3) 0.86252(13) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.51889(19) 0.5864(3) 0.87092(13) 0.0210(6) Uani 1 1 d . . . . .
C4 C 0.59924(18) 0.5392(3) 0.86660(13) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.62775(18) 0.4323(3) 0.88092(12) 0.0159(6) Uani 1 1 d . . . . .
C6 C 0.70793(19) 0.3959(3) 0.87440(12) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.75034(18) 0.3157(3) 0.90803(12) 0.0160(6) Uani 1 1 d . . . . .
C8 C 0.82900(18) 0.3137(3) 0.89007(12) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.8305(2) 0.3862(3) 0.84453(13) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.89138(19) 0.3927(3) 0.80319(13) 0.0159(6) Uani 1 1 d . . . . .
C11 C 0.96321(19) 0.3303(3) 0.80478(14) 0.0203(6) Uani 1 1 d . . . . .
H11 H 0.978465 0.290708 0.836595 0.024 Uiso 1 1 calc R U . . .
C12 C 1.01159(18) 0.3263(3) 0.76023(14) 0.0211(6) Uani 1 1 d . . . . .
H12 H 1.060553 0.285056 0.761182 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9878(2) 0.3832(3) 0.71438(15) 0.0216(7) Uani 1 1 d . . . . .
H13 H 1.018523 0.378803 0.682559 0.026 Uiso 1 1 calc R U . . .
C14 C 0.91790(18) 0.4470(3) 0.71556(12) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.88912(18) 0.5118(3) 0.66934(12) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.88649(18) 0.4780(3) 0.61409(13) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.85336(19) 0.5675(3) 0.58633(12) 0.0178(6) Uani 1 1 d . . . . .
C18 C 0.84015(19) 0.6562(3) 0.62623(12) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.82158(18) 0.7687(3) 0.61853(13) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.81122(18) 0.8473(3) 0.66109(13) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.82704(19) 0.9664(3) 0.65899(14) 0.0211(6) Uani 1 1 d . . . . .
C22 C 0.81598(19) 1.0074(3) 0.71006(14) 0.0208(6) Uani 1 1 d . . . . .
C23 C 0.78793(19) 0.9148(3) 0.74119(13) 0.0184(6) Uani 1 1 d . . . . .
C24 C 0.74527(19) 0.9176(3) 0.79142(14) 0.0191(6) Uani 1 1 d . . . . .
C25 C 0.7372(2) 1.0152(3) 0.82308(15) 0.0260(7) Uani 1 1 d . . . . .
H25 H 0.768901 1.080104 0.816156 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6825(2) 1.0156(3) 0.86437(15) 0.0299(8) Uani 1 1 d . . . . .
H26 H 0.676992 1.080518 0.886460 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6359(2) 0.9216(3) 0.87337(14) 0.0255(7) Uani 1 1 d . . . . .
H27 H 0.594820 0.922408 0.899485 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6509(2) 0.8250(3) 0.84294(13) 0.0194(6) Uani 1 1 d . . . . .
C29 C 0.4616(2) 0.7892(3) 0.85741(15) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.415633 0.755866 0.837170 0.034 Uiso 1 1 calc R U . . .
H29B H 0.482382 0.852483 0.835691 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4302(3) 0.8371(4) 0.91047(18) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.389189 0.894436 0.902722 0.060 Uiso 1 1 calc R U . . .
H30B H 0.474829 0.871429 0.930876 0.060 Uiso 1 1 calc R U . . .
H30C H 0.406685 0.776145 0.931700 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4383(2) 0.5286(3) 0.87534(16) 0.0281(8) Uani 1 1 d . . . . .
H31A H 0.397068 0.585181 0.884884 0.034 Uiso 1 1 calc R U . . .
H31B H 0.441057 0.471991 0.904604 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4132(2) 0.4706(4) 0.82302(19) 0.0364(9) Uani 1 1 d . . . . .
H32A H 0.410771 0.526279 0.793887 0.055 Uiso 1 1 calc R U . . .
H32B H 0.360172 0.435960 0.827202 0.055 Uiso 1 1 calc R U . . .
H32C H 0.452575 0.412080 0.814312 0.055 Uiso 1 1 calc R U . . .
C33 C 0.57182(19) 0.3529(3) 0.90800(14) 0.0196(6) Uani 1 1 d . . . . .
C34 C 0.5497(2) 0.2529(3) 0.88291(15) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.569294 0.236250 0.848077 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4990(2) 0.1765(3) 0.90821(18) 0.0343(9) Uani 1 1 d . . . . .
H35 H 0.484090 0.107948 0.890913 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4708(2) 0.2019(4) 0.95889(19) 0.0389(10) Uani 1 1 d . . . . .
H36 H 0.436461 0.150070 0.976489 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4919(2) 0.3013(4) 0.98415(17) 0.0350(9) Uani 1 1 d . . . . .
H37 H 0.471830 0.317773 1.018879 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5423(2) 0.3775(3) 0.95905(16) 0.0254(8) Uani 1 1 d . . . . .
H38 H 0.556715 0.446130 0.976477 0.030 Uiso 1 1 calc R U . . .
C39 C 0.72542(19) 0.2540(3) 0.95822(13) 0.0188(6) Uani 1 1 d . . . . .
H39A H 0.756635 0.183087 0.961426 0.023 Uiso 1 1 calc R U . . .
H39B H 0.667827 0.233644 0.954871 0.023 Uiso 1 1 calc R U . . .
C40 C 0.7385(2) 0.3240(3) 1.00924(14) 0.0253(7) Uani 1 1 d . . . . .
H40A H 0.704427 0.391405 1.007569 0.038 Uiso 1 1 calc R U . . .
H40B H 0.795049 0.346653 1.012116 0.038 Uiso 1 1 calc R U . . .
H40C H 0.724378 0.278811 1.040754 0.038 Uiso 1 1 calc R U . . .
C41 C 0.89691(19) 0.2516(3) 0.91821(14) 0.0234(7) Uani 1 1 d . . . . .
H41A H 0.886263 0.250571 0.957306 0.028 Uiso 1 1 calc R U . . .
H41B H 0.947193 0.294617 0.912969 0.028 Uiso 1 1 calc R U . . .
C42 C 0.9104(3) 0.1310(3) 0.89965(19) 0.0333(9) Uani 1 1 d . . . . .
H42A H 0.920089 0.130301 0.860842 0.050 Uiso 1 1 calc R U . . .
H42B H 0.862640 0.085599 0.907305 0.050 Uiso 1 1 calc R U . . .
H42C H 0.957069 0.099194 0.918835 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9082(2) 0.3643(3) 0.59140(15) 0.0231(7) Uani 1 1 d . . . . .
H43A H 0.864569 0.339741 0.566476 0.028 Uiso 1 1 calc R U . . .
H43B H 0.911127 0.309131 0.621300 0.028 Uiso 1 1 calc R U . . .
C44 C 0.9878(3) 0.3616(3) 0.56133(17) 0.0301(8) Uani 1 1 d . . . . .
H44A H 0.986664 0.418487 0.532708 0.045 Uiso 1 1 calc R U . . .
H44B H 0.995350 0.286644 0.545484 0.045 Uiso 1 1 calc R U . . .
H44C H 1.032185 0.377772 0.586529 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8270(2) 0.5603(3) 0.52789(13) 0.0238(7) Uani 1 1 d . . . . .
H45A H 0.857025 0.499178 0.509965 0.029 Uiso 1 1 calc R U . . .
H45B H 0.839779 0.632174 0.509561 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7369(2) 0.5373(3) 0.52259(15) 0.0295(8) Uani 1 1 d . . . . .
H46A H 0.721250 0.534907 0.484394 0.044 Uiso 1 1 calc R U . . .
H46B H 0.707085 0.597481 0.540543 0.044 Uiso 1 1 calc R U . . .
H46C H 0.724468 0.464684 0.539419 0.044 Uiso 1 1 calc R U . . .
C47 C 0.81147(19) 0.8114(3) 0.56201(13) 0.0193(6) Uani 1 1 d . . . . .
C48 C 0.8766(2) 0.8257(3) 0.52794(14) 0.0257(7) Uani 1 1 d . . . . .
H48 H 0.929412 0.808360 0.540529 0.031 Uiso 1 1 calc R U . . .
C49 C 0.8648(2) 0.8653(3) 0.47573(16) 0.0286(8) Uani 1 1 d . . . . .
H49 H 0.909730 0.877361 0.453289 0.034 Uiso 1 1 calc R U . . .
C50 C 0.7890(3) 0.8868(3) 0.45653(15) 0.0276(8) Uani 1 1 d . . . . .
H50 H 0.781174 0.912388 0.420572 0.033 Uiso 1 1 calc R U . . .
C51 C 0.7233(2) 0.8714(3) 0.48949(16) 0.0251(8) Uani 1 1 d . . . . .
H51 H 0.670446 0.884538 0.475775 0.030 Uiso 1 1 calc R U . . .
C52 C 0.7346(2) 0.8367(3) 0.54261(13) 0.0206(6) Uani 1 1 d . . . . .
H52 H 0.689834 0.830366 0.565665 0.025 Uiso 1 1 calc R U . . .
C53 C 0.8551(2) 1.0389(3) 0.61316(15) 0.0273(7) Uani 1 1 d . . . . .
H53A H 0.833795 1.116282 0.617867 0.033 Uiso 1 1 calc R U . . .
H53B H 0.832447 1.008733 0.578980 0.033 Uiso 1 1 calc R U . . .
C54 C 0.9465(3) 1.0448(4) 0.6090(2) 0.0415(10) Uani 1 1 d . . . . .
H54A H 0.960912 1.093601 0.578831 0.062 Uiso 1 1 calc R U . . .
H54B H 0.967969 0.968835 0.603107 0.062 Uiso 1 1 calc R U . . .
H54C H 0.969406 1.075662 0.642526 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8298(2) 1.1288(3) 0.72612(18) 0.0268(8) Uani 1 1 d . . . . .
H55A H 0.873331 1.160513 0.703998 0.032 Uiso 1 1 calc R U . . .
H55B H 0.847960 1.131346 0.764251 0.032 Uiso 1 1 calc R U . . .
C56 C 0.7547(3) 1.2026(3) 0.71930(19) 0.0372(9) Uani 1 1 d . . . . .
H56A H 0.735700 1.199473 0.681780 0.056 Uiso 1 1 calc R U . . .
H56B H 0.767932 1.280797 0.728814 0.056 Uiso 1 1 calc R U . . .
H56C H 0.712447 1.174867 0.742937 0.056 Uiso 1 1 calc R U . . .
C57 C 0.6110(2) 0.6492(3) 0.70887(18) 0.0324(8) Uani 1 1 d . . . . .
H57 H 0.587975 0.722239 0.711733 0.039 Uiso 1 1 calc R U . . .
C58 C 0.5955(2) 0.5578(3) 0.74216(14) 0.0272(7) Uani 1 1 d . . . . .
H58 H 0.558863 0.557004 0.771091 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6434(2) 0.4666(3) 0.72575(17) 0.0321(8) Uani 1 1 d . . . . .
H59 H 0.645958 0.393938 0.741868 0.039 Uiso 1 1 calc R U . . .
C60 C 0.6866(2) 0.5036(4) 0.68092(17) 0.0368(10) Uani 1 1 d . . . . .
H60 H 0.723568 0.459941 0.660968 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6657(3) 0.6151(4) 0.67085(18) 0.0392(11) Uani 1 1 d . . . . .
H61 H 0.685782 0.660530 0.642545 0.047 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8820(9) 0.6935(12) 0.8357(6) 0.030(3) Uiso 0.08 1 d . . 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
Th1 F1 2.188(3) . ?
Th1 N1 2.767(3) . ?
Th1 N2 2.753(3) . ?
Th1 N3 2.728(3) . ?
Th1 N4 2.808(3) . ?
Th1 N5 2.731(3) . ?
Th1 N6 2.689(3) . ?
Th1 C57 2.867(4) . ?
Th1 C59 2.855(4) . ?
Th1 C60 2.826(4) . ?
Th1 C61 2.843(4) . ?
Th1 Cl7 2.760(15) . ?
F1 Cl7 0.573(14) . ?
N1 C1 1.328(4) . ?
N1 C4 1.397(4) . ?
N2 C6 1.393(4) . ?
N2 C9 1.355(4) . ?
N3 C10 1.352(4) . ?
N3 C14 1.348(4) . ?
N4 C15 1.329(4) . ?
N4 C18 1.397(4) . ?
N5 C20 1.383(4) . ?
N5 C23 1.359(4) . ?
N6 C24 1.357(4) . ?
N6 C28 1.339(4) . ?
C1 C2 1.428(4) . ?
C1 C28 1.454(5) . ?
C2 C3 1.379(5) . ?
C2 C29 1.510(5) . ?
C3 C4 1.455(4) . ?
C3 C31 1.511(5) . ?
C4 C5 1.396(4) . ?
C5 C6 1.414(4) . ?
C5 C33 1.491(4) . ?
C6 C7 1.442(4) . ?
C7 C8 1.389(4) . ?
C7 C39 1.509(4) . ?
C8 C9 1.421(4) . ?
C8 C41 1.510(4) . ?
C9 C10 1.456(4) . ?
C10 C11 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 C15 1.456(4) . ?
C15 C16 1.430(4) . ?
C16 C17 1.375(5) . ?
C16 C43 1.507(4) . ?
C17 C18 1.464(4) . ?
C17 C45 1.512(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.422(5) . ?
C19 C47 1.499(4) . ?
C20 C21 1.436(5) . ?
C21 C22 1.374(5) . ?
C21 C53 1.507(5) . ?
C22 C23 1.426(5) . ?
C22 C55 1.510(4) . ?
C23 C24 1.446(5) . ?
C24 C25 1.407(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.386(5) . ?
C33 C38 1.398(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.527(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.396(5) . ?
C47 C52 1.392(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.529(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.532(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.389(6) . ?
C57 C61 1.383(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.405(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(7) . ?
C61 H61 0.9500 . ?

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
F1 Th1 N1 91.40(9) . . ?
F1 Th1 N2 83.20(8) . . ?
F1 Th1 N3 76.78(9) . . ?
F1 Th1 N4 92.51(9) . . ?
F1 Th1 N5 84.54(9) . . ?
F1 Th1 N6 77.06(9) . . ?
F1 Th1 C57 154.04(11) . . ?
F1 Th1 C59 156.02(11) . . ?
F1 Th1 C60 156.86(10) . . ?
F1 Th1 C61 155.60(11) . . ?
F1 Th1 Cl7 0.9(3) . . ?
N1 Th1 N4 176.08(8) . . ?
N1 Th1 C57 79.87(11) . . ?
N1 Th1 C59 80.78(11) . . ?
N1 Th1 C60 107.79(10) . . ?
N1 Th1 C61 106.73(11) . . ?
N2 Th1 N1 62.03(8) . . ?
N2 Th1 N4 118.25(7) . . ?
N2 Th1 C57 113.06(10) . . ?
N2 Th1 C59 73.09(10) . . ?
N2 Th1 C60 94.29(12) . . ?
N2 Th1 C61 119.51(10) . . ?
N2 Th1 Cl7 82.5(3) . . ?
N3 Th1 N1 120.48(8) . . ?
N3 Th1 N2 58.74(8) . . ?
N3 Th1 N4 60.36(8) . . ?
N3 Th1 N5 117.19(8) . . ?
N3 Th1 C57 128.66(10) . . ?
N3 Th1 C59 87.66(10) . . ?
N3 Th1 C60 82.26(10) . . ?
N3 Th1 C61 106.27(12) . . ?
N3 Th1 Cl7 76.9(3) . . ?
N4 Th1 C57 96.66(11) . . ?
N4 Th1 C59 95.52(11) . . ?
N4 Th1 C60 68.35(10) . . ?
N4 Th1 C61 69.58(11) . . ?
N5 Th1 N1 119.37(8) . . ?
N5 Th1 N2 167.70(8) . . ?
N5 Th1 N4 61.30(8) . . ?
N5 Th1 C57 78.77(10) . . ?
N5 Th1 C59 119.07(10) . . ?
N5 Th1 C60 96.60(12) . . ?
N5 Th1 C61 72.46(10) . . ?
N5 Th1 Cl7 85.3(3) . . ?
N6 Th1 N1 61.06(8) . . ?
N6 Th1 N2 118.60(8) . . ?
N6 Th1 N3 153.82(8) . . ?
N6 Th1 N4 120.14(8) . . ?
N6 Th1 N5 59.10(8) . . ?
N6 Th1 C57 77.33(10) . . ?
N6 Th1 C59 117.34(10) . . ?
N6 Th1 C60 123.28(11) . . ?
N6 Th1 C61 97.23(12) . . ?
N6 Th1 Cl7 76.9(3) . . ?
C59 Th1 C57 46.68(11) . . ?
C60 Th1 C57 46.56(12) . . ?
C60 Th1 C59 28.64(13) . . ?
C60 Th1 C61 28.33(13) . . ?
C61 Th1 C57 28.02(14) . . ?
C61 Th1 C59 46.76(12) . . ?
Cl7 Th1 N1 90.5(3) . . ?
Cl7 Th1 N4 93.4(3) . . ?
Cl7 Th1 C57 154.0(3) . . ?
Cl7 Th1 C59 155.4(3) . . ?
Cl7 Th1 C60 157.4(3) . . ?
Cl7 Th1 C61 156.5(3) . . ?
Cl7 F1 Th1 175.5(15) . . ?
C1 N1 Th1 111.5(2) . . ?
C1 N1 C4 105.0(3) . . ?
C4 N1 Th1 127.9(2) . . ?
C6 N2 Th1 136.32(19) . . ?
C9 N2 Th1 117.0(2) . . ?
C9 N2 C6 105.2(3) . . ?
C10 N3 Th1 119.63(19) . . ?
C14 N3 Th1 120.6(2) . . ?
C14 N3 C10 118.3(3) . . ?
C15 N4 Th1 112.1(2) . . ?
C15 N4 C18 105.5(3) . . ?
C18 N4 Th1 125.6(2) . . ?
C20 N5 Th1 137.1(2) . . ?
C23 N5 Th1 117.0(2) . . ?
C23 N5 C20 105.6(3) . . ?
C24 N6 Th1 119.5(2) . . ?
C28 N6 Th1 120.4(2) . . ?
C28 N6 C24 118.5(3) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 C28 118.5(3) . . ?
C2 C1 C28 127.8(3) . . ?
C1 C2 C29 125.6(3) . . ?
C3 C2 C1 105.3(3) . . ?
C3 C2 C29 128.7(3) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C31 122.9(3) . . ?
C4 C3 C31 130.4(3) . . ?
N1 C4 C3 109.5(3) . . ?
C5 C4 N1 120.3(3) . . ?
C5 C4 C3 129.7(3) . . ?
C4 C5 C6 124.4(3) . . ?
C4 C5 C33 118.4(3) . . ?
C6 C5 C33 117.1(3) . . ?
N2 C6 C5 123.8(3) . . ?
N2 C6 C7 110.0(3) . . ?
C5 C6 C7 126.1(3) . . ?
C6 C7 C39 131.3(3) . . ?
C8 C7 C6 106.2(3) . . ?
C8 C7 C39 122.0(3) . . ?
C7 C8 C9 105.9(3) . . ?
C7 C8 C41 124.1(3) . . ?
C9 C8 C41 129.8(3) . . ?
N2 C9 C8 112.4(3) . . ?
N2 C9 C10 118.6(3) . . ?
C8 C9 C10 127.9(3) . . ?
N3 C10 C9 115.5(3) . . ?
N3 C10 C11 120.6(3) . . ?
C11 C10 C9 123.6(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
N3 C14 C13 123.2(3) . . ?
N3 C14 C15 114.4(3) . . ?
C13 C14 C15 122.4(3) . . ?
N4 C15 C14 118.8(3) . . ?
N4 C15 C16 113.3(3) . . ?
C16 C15 C14 127.8(3) . . ?
C15 C16 C43 127.3(3) . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 C43 126.8(3) . . ?
C16 C17 C18 106.1(3) . . ?
C16 C17 C45 123.1(3) . . ?
C18 C17 C45 130.2(3) . . ?
N4 C18 C17 109.1(3) . . ?
C19 C18 N4 121.0(3) . . ?
C19 C18 C17 129.4(3) . . ?
C18 C19 C20 124.0(3) . . ?
C18 C19 C47 118.5(3) . . ?
C20 C19 C47 117.5(3) . . ?
N5 C20 C19 123.7(3) . . ?
N5 C20 C21 109.9(3) . . ?
C19 C20 C21 126.3(3) . . ?
C20 C21 C53 130.3(3) . . ?
C22 C21 C20 106.7(3) . . ?
C22 C21 C53 122.9(3) . . ?
C21 C22 C23 106.1(3) . . ?
C21 C22 C55 124.0(3) . . ?
C23 C22 C55 129.8(3) . . ?
N5 C23 C22 111.5(3) . . ?
N5 C23 C24 118.6(3) . . ?
C22 C23 C24 128.3(3) . . ?
N6 C24 C23 115.1(3) . . ?
N6 C24 C25 120.8(3) . . ?
C25 C24 C23 123.7(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(3) . . ?
C28 C27 H27 121.0 . . ?
N6 C28 C1 114.4(3) . . ?
N6 C28 C27 123.2(3) . . ?
C27 C28 C1 122.4(3) . . ?
C2 C29 H29A 108.3 . . ?
C2 C29 H29B 108.3 . . ?
C2 C29 C30 116.0(3) . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
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 . . ?
C3 C31 H31A 109.2 . . ?
C3 C31 H31B 109.2 . . ?
C3 C31 C32 112.0(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C5 120.0(3) . . ?
C34 C33 C38 119.5(3) . . ?
C38 C33 C5 120.5(3) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
C7 C39 H39A 109.1 . . ?
C7 C39 H39B 109.1 . . ?
C7 C39 C40 112.6(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 H41A 108.4 . . ?
C8 C41 H41B 108.4 . . ?
C8 C41 C42 115.5(3) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C43 H43A 108.6 . . ?
C16 C43 H43B 108.6 . . ?
C16 C43 C44 114.6(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C45 H45A 109.4 . . ?
C17 C45 H45B 109.4 . . ?
C17 C45 C46 111.2(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C19 122.2(3) . . ?
C52 C47 C19 119.1(3) . . ?
C52 C47 C48 118.8(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 120.1(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C21 C53 H53A 108.9 . . ?
C21 C53 H53B 108.9 . . ?
C21 C53 C54 113.4(3) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 H55A 108.9 . . ?
C22 C55 H55B 108.9 . . ?
C22 C55 C56 113.2(3) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
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 . . ?
Th1 C57 H57 114.1 . . ?
C58 C57 Th1 77.1(2) . . ?
C58 C57 H57 126.0 . . ?
C61 C57 Th1 75.0(2) . . ?
C61 C57 H57 126.0 . . ?
C61 C57 C58 108.0(4) . . ?
Th1 C58 H58 116.9 . . ?
C57 C58 Th1 75.0(2) . . ?
C57 C58 H58 125.8 . . ?
C57 C58 C59 108.4(3) . . ?
C59 C58 Th1 74.3(2) . . ?
C59 C58 H58 125.8 . . ?
Th1 C59 H59 114.0 . . ?
C58 C59 Th1 77.4(2) . . ?
C58 C59 H59 126.6 . . ?
C60 C59 Th1 74.5(2) . . ?
C60 C59 C58 106.8(4) . . ?
C60 C59 H59 126.6 . . ?
Th1 C60 H60 113.1 . . ?
C59 C60 Th1 76.8(2) . . ?
C59 C60 H60 125.9 . . ?
C61 C60 Th1 76.5(2) . . ?
C61 C60 C59 108.1(4) . . ?
C61 C60 H60 125.9 . . ?
Th1 C61 H61 114.4 . . ?
C57 C61 Th1 76.9(2) . . ?
C57 C61 C60 108.7(4) . . ?
C57 C61 H61 125.7 . . ?
C60 C61 Th1 75.2(2) . . ?
C60 C61 H61 125.7 . . ?
F1 Cl7 Th1 3.6(12) . . ?

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 N1 C1 C2 136.8(2) . . . . ?
Th1 N1 C1 C28 -42.9(3) . . . . ?
Th1 N1 C4 C3 -127.8(2) . . . . ?
Th1 N1 C4 C5 59.7(4) . . . . ?
Th1 N2 C6 C5 12.1(5) . . . . ?
Th1 N2 C6 C7 -163.8(2) . . . . ?
Th1 N2 C9 C8 164.7(2) . . . . ?
Th1 N2 C9 C10 -25.8(4) . . . . ?
Th1 N3 C10 C9 25.5(3) . . . . ?
Th1 N3 C10 C11 -161.2(2) . . . . ?
Th1 N3 C14 C13 163.5(2) . . . . ?
Th1 N3 C14 C15 -16.5(3) . . . . ?
Th1 N4 C15 C14 -42.3(3) . . . . ?
Th1 N4 C15 C16 136.3(2) . . . . ?
Th1 N4 C18 C17 -127.6(2) . . . . ?
Th1 N4 C18 C19 59.3(4) . . . . ?
Th1 N5 C20 C19 5.3(5) . . . . ?
Th1 N5 C20 C21 -171.5(2) . . . . ?
Th1 N5 C23 C22 170.5(2) . . . . ?
Th1 N5 C23 C24 -22.9(4) . . . . ?
Th1 N6 C24 C23 28.6(4) . . . . ?
Th1 N6 C24 C25 -158.0(3) . . . . ?
Th1 N6 C28 C1 -15.8(4) . . . . ?
Th1 N6 C28 C27 162.5(3) . . . . ?
Th1 C57 C58 C59 -67.4(3) . . . . ?
Th1 C57 C61 C60 69.2(3) . . . . ?
Th1 C58 C59 C60 -69.4(2) . . . . ?
Th1 C59 C60 C61 -70.8(3) . . . . ?
Th1 C60 C61 C57 -70.4(3) . . . . ?
N1 C1 C2 C3 2.7(4) . . . . ?
N1 C1 C2 C29 -170.2(3) . . . . ?
N1 C1 C28 N6 41.2(4) . . . . ?
N1 C1 C28 C27 -137.1(3) . . . . ?
N1 C4 C5 C6 -9.5(5) . . . . ?
N1 C4 C5 C33 166.6(3) . . . . ?
N2 C6 C7 C8 1.4(4) . . . . ?
N2 C6 C7 C39 173.1(3) . . . . ?
N2 C9 C10 N3 0.7(4) . . . . ?
N2 C9 C10 C11 -172.3(3) . . . . ?
N3 C10 C11 C12 -3.6(5) . . . . ?
N3 C14 C15 N4 41.2(4) . . . . ?
N3 C14 C15 C16 -137.2(3) . . . . ?
N4 C15 C16 C17 0.6(4) . . . . ?
N4 C15 C16 C43 -174.3(3) . . . . ?
N4 C18 C19 C20 -7.7(5) . . . . ?
N4 C18 C19 C47 172.4(3) . . . . ?
N5 C20 C21 C22 2.2(4) . . . . ?
N5 C20 C21 C53 178.9(3) . . . . ?
N5 C23 C24 N6 -3.0(5) . . . . ?
N5 C23 C24 C25 -176.2(3) . . . . ?
N6 C24 C25 C26 -5.6(5) . . . . ?
C1 N1 C4 C3 5.9(4) . . . . ?
C1 N1 C4 C5 -166.6(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C31 -171.2(3) . . . . ?
C1 C2 C29 C30 -104.8(4) . . . . ?
C2 C1 C28 N6 -138.5(3) . . . . ?
C2 C1 C28 C27 43.2(5) . . . . ?
C2 C3 C4 N1 -4.4(4) . . . . ?
C2 C3 C4 C5 167.2(3) . . . . ?
C2 C3 C31 C32 100.2(4) . . . . ?
C3 C2 C29 C30 84.0(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C3 C4 C5 C33 -4.3(5) . . . . ?
C4 N1 C1 C2 -5.3(4) . . . . ?
C4 N1 C1 C28 174.9(3) . . . . ?
C4 C3 C31 C32 -70.1(5) . . . . ?
C4 C5 C6 N2 -25.9(5) . . . . ?
C4 C5 C6 C7 149.3(3) . . . . ?
C4 C5 C33 C34 116.2(4) . . . . ?
C4 C5 C33 C38 -64.8(4) . . . . ?
C5 C6 C7 C8 -174.4(3) . . . . ?
C5 C6 C7 C39 -2.7(6) . . . . ?
C5 C33 C34 C35 178.4(3) . . . . ?
C5 C33 C38 C37 -178.4(3) . . . . ?
C6 N2 C9 C8 -4.0(4) . . . . ?
C6 N2 C9 C10 165.5(3) . . . . ?
C6 C5 C33 C34 -67.4(4) . . . . ?
C6 C5 C33 C38 111.6(4) . . . . ?
C6 C7 C8 C9 -3.7(3) . . . . ?
C6 C7 C8 C41 172.3(3) . . . . ?
C6 C7 C39 C40 -84.3(4) . . . . ?
C7 C8 C9 N2 5.0(4) . . . . ?
C7 C8 C9 C10 -163.3(3) . . . . ?
C7 C8 C41 C42 91.2(4) . . . . ?
C8 C7 C39 C40 86.3(4) . . . . ?
C8 C9 C10 N3 168.4(3) . . . . ?
C8 C9 C10 C11 -4.6(5) . . . . ?
C9 N2 C6 C5 177.5(3) . . . . ?
C9 N2 C6 C7 1.6(3) . . . . ?
C9 C8 C41 C42 -93.9(4) . . . . ?
C9 C10 C11 C12 169.2(3) . . . . ?
C10 N3 C14 C13 -2.9(5) . . . . ?
C10 N3 C14 C15 177.1(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 3.2(5) . . . . ?
C12 C13 C14 N3 -1.4(5) . . . . ?
C12 C13 C14 C15 178.6(3) . . . . ?
C13 C14 C15 N4 -138.8(3) . . . . ?
C13 C14 C15 C16 42.8(5) . . . . ?
C14 N3 C10 C9 -168.0(3) . . . . ?
C14 N3 C10 C11 5.3(4) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C16 C43 4.2(5) . . . . ?
C15 N4 C18 C17 5.1(3) . . . . ?
C15 N4 C18 C19 -168.0(3) . . . . ?
C15 C16 C17 C18 2.5(3) . . . . ?
C15 C16 C17 C45 -169.6(3) . . . . ?
C15 C16 C43 C44 -106.8(4) . . . . ?
C16 C17 C18 N4 -4.8(4) . . . . ?
C16 C17 C18 C19 167.5(3) . . . . ?
C16 C17 C45 C46 96.8(4) . . . . ?
C17 C16 C43 C44 79.4(5) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C17 C18 C19 C47 1.0(5) . . . . ?
C18 N4 C15 C14 177.8(3) . . . . ?
C18 N4 C15 C16 -3.6(4) . . . . ?
C18 C17 C45 C46 -73.3(4) . . . . ?
C18 C19 C20 N5 -25.9(5) . . . . ?
C18 C19 C20 C21 150.5(3) . . . . ?
C18 C19 C47 C48 -72.3(4) . . . . ?
C18 C19 C47 C52 107.2(4) . . . . ?
C19 C20 C21 C22 -174.6(3) . . . . ?
C19 C20 C21 C53 2.1(6) . . . . ?
C19 C47 C48 C49 179.8(3) . . . . ?
C19 C47 C52 C51 -177.0(3) . . . . ?
C20 N5 C23 C22 -3.7(4) . . . . ?
C20 N5 C23 C24 162.9(3) . . . . ?
C20 C19 C47 C48 107.8(4) . . . . ?
C20 C19 C47 C52 -72.7(4) . . . . ?
C20 C21 C22 C23 -4.2(4) . . . . ?
C20 C21 C22 C55 177.5(3) . . . . ?
C20 C21 C53 C54 -87.8(5) . . . . ?
C21 C22 C23 N5 5.1(4) . . . . ?
C21 C22 C23 C24 -159.9(3) . . . . ?
C21 C22 C55 C56 90.0(5) . . . . ?
C22 C21 C53 C54 88.4(4) . . . . ?
C22 C23 C24 N6 161.1(3) . . . . ?
C22 C23 C24 C25 -12.1(6) . . . . ?
C23 N5 C20 C19 177.8(3) . . . . ?
C23 N5 C20 C21 0.9(3) . . . . ?
C23 C22 C55 C56 -87.9(5) . . . . ?
C23 C24 C25 C26 167.1(3) . . . . ?
C24 N6 C28 C1 178.7(3) . . . . ?
C24 N6 C28 C27 -3.0(5) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C25 C26 C27 C28 5.4(6) . . . . ?
C26 C27 C28 N6 -3.5(5) . . . . ?
C26 C27 C28 C1 174.6(3) . . . . ?
C28 N6 C24 C23 -165.8(3) . . . . ?
C28 N6 C24 C25 7.6(5) . . . . ?
C28 C1 C2 C3 -177.7(3) . . . . ?
C28 C1 C2 C29 9.5(6) . . . . ?
C29 C2 C3 C4 173.8(3) . . . . ?
C29 C2 C3 C31 1.4(6) . . . . ?
C31 C3 C4 N1 167.1(3) . . . . ?
C31 C3 C4 C5 -21.3(6) . . . . ?
C33 C5 C6 N2 157.9(3) . . . . ?
C33 C5 C6 C7 -26.8(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
C39 C7 C8 C9 -176.3(3) . . . . ?
C39 C7 C8 C41 -0.3(5) . . . . ?
C41 C8 C9 N2 -170.6(3) . . . . ?
C41 C8 C9 C10 21.1(6) . . . . ?
C43 C16 C17 C18 177.4(3) . . . . ?
C43 C16 C17 C45 5.3(5) . . . . ?
C45 C17 C18 N4 166.6(3) . . . . ?
C45 C17 C18 C19 -21.2(6) . . . . ?
C47 C19 C20 N5 154.1(3) . . . . ?
C47 C19 C20 C21 -29.6(5) . . . . ?
C47 C48 C49 C50 -2.3(6) . . . . ?
C48 C47 C52 C51 2.5(5) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C49 C50 C51 C52 1.6(6) . . . . ?
C50 C51 C52 C47 -3.5(5) . . . . ?
C52 C47 C48 C49 0.4(6) . . . . ?
C53 C21 C22 C23 178.8(3) . . . . ?
C53 C21 C22 C55 0.5(5) . . . . ?
C55 C22 C23 N5 -176.7(3) . . . . ?
C55 C22 C23 C24 18.3(6) . . . . ?
C57 C58 C59 Th1 67.8(3) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C58 C57 C61 Th1 -70.8(3) . . . . ?
C58 C57 C61 C60 -1.6(5) . . . . ?
C58 C59 C60 Th1 71.4(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C60 C61 Th1 71.0(3) . . . . ?
C59 C60 C61 C57 0.7(5) . . . . ?
C61 C57 C58 Th1 69.3(3) . . . . ?
C61 C57 C58 C59 2.0(4) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2288553'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From Th1             6.28 eA-3  
RESPONSE: The large peaks near the Th ion are probably due to series 
termination effects and the poor scattering of the data crystal.
;
_vrf_PLAT973_4                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Th1       4.45 eA-3  
RESPONSE: see above
;
_vrf_PLAT331_4                   
;
PROBLEM: Small Aver Phenyl C-C Dist C58      --C63      .       1.36 Ang.  
RESPONSE: Bond restraints were not used in the refinement model.  The disordered 
THF molecules were located in the vicinity of the phenyl groups.
;
_vrf_PLAT342_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02633 Ang.  
RESPONSE: The crystal scattered poorly, the average I/sigma was less than 5.
;
_vrf_PLAT972_4                   
;
PROBLEM: Check Calcd Resid. Dens.  1.16Ang From Th1            -2.91 eA-3  
RESPONSE: Again, this is probably due to series termination effects and 
the poor scattering of the data crystal.
;
# end Validation Reply Form
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H66 N6 O4 Th + 2 C4H8O'
_chemical_formula_sum            'C78 H82 N6 O6 Th'
_chemical_formula_weight         1431.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H66N6O4ThCl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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                   14.3339(12)
_cell_length_b                   14.7275(9)
_cell_length_c                   17.9016(11)
_cell_angle_alpha                92.412(5)
_cell_angle_beta                 90.923(6)
_cell_angle_gamma                117.468(7)
_cell_volume                     3347.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      72.0230
_cell_measurement_theta_min      3.3540
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    7.643
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 4 -1 0.0337
9 -4 0 0.0097
-8 0 2 0.0379
-5 10 0 0.0190
5 -9 0 0.0147
0 2 -11 0.1098
0 -2 11 0.0928

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.2119 3.9708 -1.3233 -0.0639 0.2837 0.9568
9.2695 -3.7827 0.3233 0.0453 -0.1999 -0.9788
-8.3690 0.4700 2.1179 -0.2550 -0.1435 0.9562
-4.8105 9.5267 0.1498 0.7952 0.4508 0.4056
5.0976 -9.4949 -0.2279 -0.7815 -0.4431 -0.4392
-0.0084 2.3926 -11.3135 -0.2133 0.9605 -0.1788
0.0084 -2.3926 11.3135 0.2133 -0.9605 0.1788

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_unetI/netI     0.2079
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20542
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.826
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -16.00   1.00   29.50    --  -42.67 -57.00 -90.00   97
  2  ω    -66.00  27.00   1.00   29.50    --  -42.67  57.00  60.00   93
  3  ω    -70.00  26.00   1.00   29.50    --  -42.67  77.00-180.00   96
  4  ω     35.00 129.00   1.00   97.50    --  106.64 -30.00-150.00   94
  5  ω     58.00  99.00   1.00   97.50    --  106.64-125.00-180.00   41
  6  ω     35.00 127.00   1.00   97.50    --  106.64 -30.00  30.00   92
  7  ω     33.00 129.00   1.00   97.50    --  106.64 -30.00 -60.00   96
  8  ω     40.00 117.00   1.00   97.50    --  106.64-125.00 120.00   77
  9  ω     49.00  99.00   1.00   97.50    --  106.64 -94.00-120.00   50
 10  ω     49.00  95.00   1.00   97.50    --  106.64 -94.00-180.00   46
 11  ω     36.00 130.00   1.00   97.50    --  106.64 -30.00 120.00   94
 12  ω     48.00 138.00   1.00   97.50    --  106.64 -77.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469067000
_diffrn_orient_matrix_UB_12      0.1065020000
_diffrn_orient_matrix_UB_13      0.0413388000
_diffrn_orient_matrix_UB_21      0.0010339000
_diffrn_orient_matrix_UB_22      0.0490113000
_diffrn_orient_matrix_UB_23      -0.0745337000
_diffrn_orient_matrix_UB_31      -0.1117828000
_diffrn_orient_matrix_UB_32      -0.0140712000
_diffrn_orient_matrix_UB_33      0.0129125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8357
_reflns_number_total             12828
_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       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         5.326
_refine_diff_density_min         -2.763
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12828
_refine_ls_number_restraints     1299
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      0.997
_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)+(0.1067P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2638
_refine_special_details          
;
  Two molecules of what appeared to be THF were found to be 
badly disordered.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON (Spek, 2009).

Restraints were applied to the ADP's of the non-H atoms in the final 
refinement model.  
;
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C53(H53A,H53B), C55(H55A,H55B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C25(H25), C26(H26), C27(H27), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.42754(4) 0.53833(4) 0.24916(3) 0.03718(17) Uani 1 1 d . U . . .
O1 O 0.3611(8) 0.6608(8) 0.2103(6) 0.046(2) Uani 1 1 d . U . . .
O2 O 0.2652(7) 0.5457(7) 0.2896(5) 0.0368(18) Uani 1 1 d . U . . .
O3 O 0.5161(8) 0.4405(7) 0.1952(5) 0.0373(18) Uani 1 1 d . U . . .
O4 O 0.5774(8) 0.5193(7) 0.3072(5) 0.0392(18) Uani 1 1 d . U . . .
N1 N 0.2900(9) 0.3429(9) 0.2609(6) 0.037(2) Uani 1 1 d . U . . .
N2 N 0.3120(9) 0.4483(8) 0.1289(6) 0.036(2) Uani 1 1 d . U . . .
N3 N 0.4994(9) 0.6068(8) 0.1160(6) 0.036(2) Uani 1 1 d . U . . .
N4 N 0.5962(9) 0.7126(8) 0.2360(6) 0.036(2) Uani 1 1 d . U . . .
N5 N 0.4871(9) 0.6604(8) 0.3696(7) 0.038(2) Uani 1 1 d . U . . .
N6 N 0.3783(9) 0.4582(8) 0.3817(6) 0.034(2) Uani 1 1 d . U . . .
C1 C 0.3134(11) 0.2970(9) 0.3166(8) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.2771(11) 0.1892(10) 0.2983(8) 0.038(2) Uani 1 1 d . U . . .
C3 C 0.2201(12) 0.1700(11) 0.2329(8) 0.042(3) Uani 1 1 d . U . . .
C4 C 0.2268(10) 0.2652(10) 0.2108(7) 0.034(2) Uani 1 1 d . U . . .
C5 C 0.1716(10) 0.2859(10) 0.1538(7) 0.035(2) Uani 1 1 d . U . . .
C6 C 0.2039(11) 0.3782(11) 0.1217(8) 0.041(3) Uani 1 1 d . U . . .
C7 C 0.1509(12) 0.4105(11) 0.0663(9) 0.045(3) Uani 1 1 d . U . . .
C8 C 0.2323(12) 0.4920(12) 0.0333(9) 0.047(3) Uani 1 1 d . U . . .
C9 C 0.3264(11) 0.5078(10) 0.0713(8) 0.038(2) Uani 1 1 d . U . . .
C10 C 0.4378(11) 0.5788(11) 0.0543(8) 0.040(2) Uani 1 1 d . U . . .
C11 C 0.4741(12) 0.6043(10) -0.0164(8) 0.039(3) Uani 1 1 d . U . . .
H11 H 0.426750 0.583947 -0.058838 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5804(12) 0.6599(11) -0.0239(9) 0.045(3) Uani 1 1 d . U . . .
H12 H 0.608474 0.677146 -0.071965 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6472(13) 0.6909(12) 0.0403(9) 0.046(3) Uani 1 1 d . U . . .
H13 H 0.721184 0.729243 0.036154 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6049(11) 0.6653(10) 0.1090(8) 0.039(2) Uani 1 1 d . U . . .
C15 C 0.6601(11) 0.7137(9) 0.1811(8) 0.037(2) Uani 1 1 d . U . . .
C16 C 0.7690(12) 0.7845(11) 0.1992(9) 0.044(3) Uani 1 1 d . U . . .
C17 C 0.7681(12) 0.8334(11) 0.2662(9) 0.044(3) Uani 1 1 d . U . . .
C18 C 0.6611(12) 0.7907(11) 0.2855(8) 0.042(3) Uani 1 1 d . U . . .
C19 C 0.6179(12) 0.8261(11) 0.3427(9) 0.043(3) Uani 1 1 d . U . . .
C20 C 0.5238(12) 0.7681(11) 0.3798(10) 0.045(3) Uani 1 1 d . U . . .
C21 C 0.4686(12) 0.7929(11) 0.4328(9) 0.043(3) Uani 1 1 d . U . . .
C22 C 0.4069(11) 0.7015(10) 0.4684(8) 0.037(2) Uani 1 1 d . U . . .
C23 C 0.4229(11) 0.6240(11) 0.4312(8) 0.039(2) Uani 1 1 d . U . . .
C24 C 0.3873(10) 0.5164(10) 0.4429(7) 0.034(2) Uani 1 1 d . U . . .
C25 C 0.3712(10) 0.4777(10) 0.5158(8) 0.037(3) Uani 1 1 d . U . . .
H25 H 0.374242 0.519497 0.558597 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3511(11) 0.3772(11) 0.5218(8) 0.041(3) Uani 1 1 d . U . . .
H26 H 0.345157 0.350384 0.569786 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3397(11) 0.3162(10) 0.4594(8) 0.040(3) Uani 1 1 d . U . . .
H27 H 0.324369 0.246589 0.463309 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3511(10) 0.3579(10) 0.3900(8) 0.034(2) Uani 1 1 d . U . . .
C29 C 0.2897(14) 0.1147(12) 0.3455(10) 0.051(3) Uani 1 1 d . U . . .
H29A H 0.347351 0.152291 0.383481 0.062 Uiso 1 1 calc R U . . .
H29B H 0.309355 0.069947 0.313781 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1844(17) 0.0461(16) 0.3862(12) 0.074(5) Uani 1 1 d . U . . .
H30A H 0.125505 0.015782 0.349169 0.110 Uiso 1 1 calc R U . . .
H30B H 0.171052 0.088817 0.423577 0.110 Uiso 1 1 calc R U . . .
H30C H 0.191709 -0.008526 0.410856 0.110 Uiso 1 1 calc R U . . .
C31 C 0.1770(12) 0.0693(11) 0.1878(9) 0.045(3) Uani 1 1 d . U . . .
H31A H 0.109406 0.055269 0.162488 0.054 Uiso 1 1 calc R U . . .
H31B H 0.163295 0.013414 0.221675 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2538(15) 0.0711(15) 0.1296(11) 0.061(4) Uani 1 1 d . U . . .
H32A H 0.271661 0.129662 0.098545 0.091 Uiso 1 1 calc R U . . .
H32B H 0.221382 0.007442 0.098024 0.091 Uiso 1 1 calc R U . . .
H32C H 0.317868 0.077400 0.154849 0.091 Uiso 1 1 calc R U . . .
C33 C 0.0688(12) 0.1992(12) 0.1255(9) 0.046(3) Uani 1 1 d . U . . .
C34 C -0.0133(12) 0.1460(12) 0.1739(10) 0.049(3) Uani 1 1 d . U . . .
H34 H -0.003111 0.164525 0.225943 0.059 Uiso 1 1 calc R U . . .
C35 C -0.1085(14) 0.0670(14) 0.1466(11) 0.059(4) Uani 1 1 d . U . . .
H35 H -0.162893 0.033096 0.180368 0.071 Uiso 1 1 calc R U . . .
C36 C -0.1261(15) 0.0364(17) 0.0714(12) 0.068(4) Uani 1 1 d . U . . .
H36 H -0.192233 -0.016480 0.052946 0.082 Uiso 1 1 calc R U . . .
C37 C -0.0444(15) 0.0851(15) 0.0239(11) 0.064(4) Uani 1 1 d . U . . .
H37 H -0.052889 0.063392 -0.027632 0.077 Uiso 1 1 calc R U . . .
C38 C 0.0492(13) 0.1652(14) 0.0514(9) 0.053(3) Uani 1 1 d . U . . .
H38 H 0.103069 0.198791 0.017253 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0390(13) 0.3828(15) 0.0605(11) 0.061(4) Uani 1 1 d . U . . .
H39A H 0.025437 0.412137 0.015329 0.074 Uiso 1 1 calc R U . . .
H39B H -0.002324 0.307331 0.054180 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0042(19) 0.417(3) 0.1227(16) 0.102(8) Uani 1 1 d . U . . .
H40A H -0.072853 0.382102 0.121812 0.153 Uiso 1 1 calc R U . . .
H40B H 0.029435 0.491257 0.121387 0.153 Uiso 1 1 calc R U . . .
H40C H 0.031719 0.402269 0.168482 0.153 Uiso 1 1 calc R U . . .
C41 C 0.2198(14) 0.5562(13) -0.0245(10) 0.055(4) Uani 1 1 d . U . . .
H41A H 0.146006 0.522210 -0.044244 0.066 Uiso 1 1 calc R U . . .
H41B H 0.265265 0.559873 -0.066543 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2476(17) 0.6648(15) 0.0045(12) 0.066(5) Uani 1 1 d . U . . .
H42A H 0.230847 0.700199 -0.034625 0.099 Uiso 1 1 calc R U . . .
H42B H 0.322922 0.702088 0.018215 0.099 Uiso 1 1 calc R U . . .
H42C H 0.206888 0.662077 0.048586 0.099 Uiso 1 1 calc R U . . .
C43 C 0.8625(13) 0.7973(14) 0.1540(10) 0.054(3) Uani 1 1 d . U . . .
H43A H 0.928084 0.848177 0.180778 0.065 Uiso 1 1 calc R U . . .
H43B H 0.857876 0.824183 0.105097 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8680(15) 0.6966(15) 0.1408(11) 0.061(4) Uani 1 1 d . U . . .
H44A H 0.929646 0.708682 0.111719 0.092 Uiso 1 1 calc R U . . .
H44B H 0.804099 0.646428 0.113131 0.092 Uiso 1 1 calc R U . . .
H44C H 0.873808 0.670145 0.189034 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8655(13) 0.9109(13) 0.3105(10) 0.051(3) Uani 1 1 d . U . . .
H45A H 0.856756 0.971973 0.325382 0.061 Uiso 1 1 calc R U . . .
H45B H 0.927441 0.933066 0.278890 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8836(14) 0.8634(14) 0.3809(10) 0.055(4) Uani 1 1 d . U . . .
H46A H 0.887600 0.800425 0.366280 0.083 Uiso 1 1 calc R U . . .
H46B H 0.825156 0.847269 0.414315 0.083 Uiso 1 1 calc R U . . .
H46C H 0.949670 0.912256 0.406967 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6722(13) 0.9413(12) 0.3651(10) 0.053(3) Uani 1 1 d . U . . .
C48 C 0.6892(13) 1.0082(13) 0.3084(12) 0.058(4) Uani 1 1 d . U . . .
H48 H 0.662389 0.980591 0.259207 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7442(17) 1.1143(15) 0.3211(14) 0.071(4) Uani 1 1 d . U . . .
H49 H 0.754531 1.159918 0.282456 0.086 Uiso 1 1 calc R U . . .
C50 C 0.7820(17) 1.1483(16) 0.3923(14) 0.072(4) Uani 1 1 d . U . . .
H50 H 0.821105 1.220265 0.402104 0.086 Uiso 1 1 calc R U . . .
C51 C 0.7689(15) 1.0892(15) 0.4495(13) 0.066(4) Uani 1 1 d . U . . .
H51 H 0.795376 1.118468 0.498362 0.079 Uiso 1 1 calc R U . . .
C52 C 0.7127(14) 0.9785(14) 0.4350(11) 0.062(4) Uani 1 1 d . U . . .
H52 H 0.704694 0.933561 0.473651 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4625(13) 0.8919(11) 0.4491(9) 0.046(3) Uani 1 1 d . U . . .
H53A H 0.423181 0.886552 0.495083 0.055 Uiso 1 1 calc R U . . .
H53B H 0.534305 0.949349 0.457552 0.055 Uiso 1 1 calc R U . . .
C54 C 0.4082(16) 0.9123(15) 0.3846(11) 0.062(4) Uani 1 1 d . U . . .
H54A H 0.452501 0.927736 0.341087 0.093 Uiso 1 1 calc R U . . .
H54B H 0.395772 0.970899 0.398242 0.093 Uiso 1 1 calc R U . . .
H54C H 0.340711 0.851702 0.372348 0.093 Uiso 1 1 calc R U . . .
C55 C 0.3369(12) 0.6892(12) 0.5338(9) 0.047(3) Uani 1 1 d . U . . .
H55A H 0.290695 0.615483 0.540063 0.056 Uiso 1 1 calc R U . . .
H55B H 0.291731 0.722104 0.523612 0.056 Uiso 1 1 calc R U . . .
C56 C 0.4033(17) 0.7379(16) 0.6050(12) 0.067(5) Uani 1 1 d . U . . .
H56A H 0.445596 0.811751 0.599813 0.100 Uiso 1 1 calc R U . . .
H56B H 0.449942 0.707146 0.613856 0.100 Uiso 1 1 calc R U . . .
H56C H 0.357224 0.726356 0.647214 0.100 Uiso 1 1 calc R U . . .
C57 C 0.2833(13) 0.6249(12) 0.2546(9) 0.045(3) Uani 1 1 d . U . . .
C58 C 0.2142(13) 0.6753(12) 0.2626(9) 0.048(3) Uani 1 1 d . U . . .
C59 C 0.1487(17) 0.6520(17) 0.3184(14) 0.072(4) Uani 1 1 d . U . . .
H59 H 0.142708 0.600759 0.351219 0.087 Uiso 1 1 calc R U . . .
C60 C 0.0874(19) 0.705(2) 0.3285(17) 0.086(5) Uani 1 1 d . U . . .
H60 H 0.039303 0.689263 0.367648 0.103 Uiso 1 1 calc R U . . .
C61 C 0.1009(19) 0.7804(17) 0.2781(15) 0.078(5) Uani 1 1 d . U . . .
H61 H 0.060728 0.816456 0.283144 0.094 Uiso 1 1 calc R U . . .
C62 C 0.1638(18) 0.8008(16) 0.2274(14) 0.072(4) Uani 1 1 d . U . . .
H62 H 0.170066 0.851961 0.194390 0.087 Uiso 1 1 calc R U . . .
C63 C 0.2260(16) 0.7517(14) 0.2169(12) 0.062(4) Uani 1 1 d . U . . .
H63 H 0.275746 0.771014 0.178646 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5854(13) 0.4660(12) 0.2501(9) 0.044(3) Uani 1 1 d . U . . .
C65 C 0.6682(13) 0.4332(13) 0.2529(10) 0.052(3) Uani 1 1 d . U . . .
C66 C 0.7563(13) 0.4859(15) 0.3036(11) 0.061(4) Uani 1 1 d . U . . .
H66 H 0.761955 0.540272 0.336905 0.073 Uiso 1 1 calc R U . . .
C67 C 0.8343(19) 0.454(2) 0.3020(15) 0.083(5) Uani 1 1 d . U . . .
H67 H 0.898319 0.490822 0.330789 0.099 Uiso 1 1 calc R U . . .
C68 C 0.818(2) 0.375(2) 0.2611(18) 0.098(6) Uani 1 1 d . U . . .
H68 H 0.863612 0.346039 0.271687 0.117 Uiso 1 1 calc R U . . .
C69 C 0.749(2) 0.327(2) 0.2085(16) 0.084(5) Uani 1 1 d . U . . .
H69 H 0.753413 0.278240 0.174456 0.101 Uiso 1 1 calc R U . . .
C70 C 0.664(2) 0.3557(18) 0.2050(14) 0.077(5) Uani 1 1 d . U . . .
H70 H 0.606108 0.320982 0.170042 0.092 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 2.512(9) . ?
Th1 O2 2.496(9) . ?
Th1 O3 2.497(9) . ?
Th1 O4 2.506(9) . ?
Th1 N1 2.654(11) . ?
Th1 N2 2.599(11) . ?
Th1 N3 2.662(12) . ?
Th1 N4 2.613(11) . ?
Th1 N5 2.609(11) . ?
Th1 N6 2.653(11) . ?
O1 C57 1.29(2) . ?
O2 C57 1.269(19) . ?
O3 C64 1.298(18) . ?
O4 C64 1.301(19) . ?
N1 C1 1.349(17) . ?
N1 C4 1.365(16) . ?
N2 C6 1.411(18) . ?
N2 C9 1.337(17) . ?
N3 C10 1.329(18) . ?
N3 C14 1.363(19) . ?
N4 C15 1.350(19) . ?
N4 C18 1.370(17) . ?
N5 C20 1.424(18) . ?
N5 C23 1.406(19) . ?
N6 C24 1.329(17) . ?
N6 C28 1.359(17) . ?
C1 C2 1.446(18) . ?
C1 C28 1.501(18) . ?
C2 C3 1.36(2) . ?
C2 C29 1.48(2) . ?
C3 C4 1.433(19) . ?
C3 C31 1.51(2) . ?
C4 C5 1.409(17) . ?
C5 C6 1.37(2) . ?
C5 C33 1.499(19) . ?
C6 C7 1.461(19) . ?
C7 C8 1.39(2) . ?
C7 C39 1.46(2) . ?
C8 C9 1.42(2) . ?
C8 C41 1.49(2) . ?
C9 C10 1.50(2) . ?
C10 C11 1.38(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 C15 1.472(19) . ?
C15 C16 1.44(2) . ?
C16 C17 1.38(2) . ?
C16 C43 1.52(2) . ?
C17 C18 1.42(2) . ?
C17 C45 1.52(2) . ?
C18 C19 1.41(2) . ?
C19 C20 1.41(2) . ?
C19 C47 1.54(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.41(2) . ?
C21 C53 1.52(2) . ?
C22 C23 1.408(19) . ?
C22 C55 1.52(2) . ?
C23 C24 1.450(19) . ?
C24 C25 1.42(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.59(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.52(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.41(2) . ?
C33 C38 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.39(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.38(2) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.39(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.52(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.53(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.54(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.39(3) . ?
C47 C52 1.35(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.39(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.33(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.46(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.50(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.52(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.49(2) . ?
C58 C59 1.33(3) . ?
C58 C63 1.37(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.42(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.23(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.39(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.47(2) . ?
C65 C66 1.42(2) . ?
C65 C70 1.38(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.40(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.28(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.27(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.47(3) . ?
C70 H70 0.9500 . ?

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 N1 118.7(3) . . ?
O1 Th1 N2 76.2(3) . . ?
O1 Th1 N3 70.2(4) . . ?
O1 Th1 N4 74.8(3) . . ?
O1 Th1 N5 81.8(4) . . ?
O1 Th1 N6 118.9(4) . . ?
O2 Th1 O1 52.5(3) . . ?
O2 Th1 O3 150.5(3) . . ?
O2 Th1 O4 138.3(3) . . ?
O2 Th1 N1 76.4(3) . . ?
O2 Th1 N2 82.9(3) . . ?
O2 Th1 N3 117.9(3) . . ?
O2 Th1 N4 117.4(3) . . ?
O2 Th1 N5 75.2(3) . . ?
O2 Th1 N6 71.3(3) . . ?
O3 Th1 O1 139.8(3) . . ?
O3 Th1 O4 52.8(3) . . ?
O3 Th1 N1 75.3(3) . . ?
O3 Th1 N2 77.6(3) . . ?
O3 Th1 N3 70.5(3) . . ?
O3 Th1 N4 91.4(3) . . ?
O3 Th1 N5 126.8(3) . . ?
O3 Th1 N6 100.7(3) . . ?
O4 Th1 O1 146.2(3) . . ?
O4 Th1 N1 94.0(3) . . ?
O4 Th1 N2 130.0(3) . . ?
O4 Th1 N3 102.3(3) . . ?
O4 Th1 N4 73.6(3) . . ?
O4 Th1 N5 74.4(3) . . ?
O4 Th1 N6 69.2(3) . . ?
N1 Th1 N3 119.9(3) . . ?
N2 Th1 N1 65.0(3) . . ?
N2 Th1 N3 60.4(3) . . ?
N2 Th1 N4 117.7(4) . . ?
N2 Th1 N5 155.5(4) . . ?
N2 Th1 N6 121.9(3) . . ?
N4 Th1 N1 165.8(3) . . ?
N4 Th1 N3 58.2(3) . . ?
N4 Th1 N6 120.4(3) . . ?
N5 Th1 N1 118.7(4) . . ?
N5 Th1 N3 121.3(3) . . ?
N5 Th1 N4 65.2(4) . . ?
N5 Th1 N6 61.0(3) . . ?
N6 Th1 N1 58.8(3) . . ?
N6 Th1 N3 170.7(3) . . ?
C57 O1 Th1 93.1(9) . . ?
C57 O2 Th1 94.5(9) . . ?
C64 O3 Th1 94.9(9) . . ?
C64 O4 Th1 94.4(8) . . ?
C1 N1 Th1 114.4(8) . . ?
C1 N1 C4 105.4(10) . . ?
C4 N1 Th1 134.2(8) . . ?
C6 N2 Th1 129.2(9) . . ?
C9 N2 Th1 115.8(9) . . ?
C9 N2 C6 103.3(11) . . ?
C10 N3 Th1 122.6(9) . . ?
C10 N3 C14 118.1(13) . . ?
C14 N3 Th1 119.1(9) . . ?
C15 N4 Th1 115.8(8) . . ?
C15 N4 C18 103.8(11) . . ?
C18 N4 Th1 134.2(10) . . ?
C20 N5 Th1 131.4(10) . . ?
C23 N5 Th1 115.6(8) . . ?
C23 N5 C20 101.7(12) . . ?
C24 N6 Th1 121.2(9) . . ?
C24 N6 C28 117.7(12) . . ?
C28 N6 Th1 120.9(9) . . ?
N1 C1 C2 111.7(11) . . ?
N1 C1 C28 116.4(11) . . ?
C2 C1 C28 130.5(12) . . ?
C1 C2 C29 126.9(13) . . ?
C3 C2 C1 104.6(12) . . ?
C3 C2 C29 128.1(13) . . ?
C2 C3 C4 107.6(12) . . ?
C2 C3 C31 123.3(13) . . ?
C4 C3 C31 128.2(13) . . ?
N1 C4 C3 110.1(11) . . ?
N1 C4 C5 118.8(12) . . ?
C5 C4 C3 130.6(12) . . ?
C4 C5 C33 116.9(12) . . ?
C6 C5 C4 125.8(12) . . ?
C6 C5 C33 117.2(12) . . ?
N2 C6 C7 110.6(12) . . ?
C5 C6 N2 117.2(12) . . ?
C5 C6 C7 130.7(13) . . ?
C6 C7 C39 127.3(15) . . ?
C8 C7 C6 104.5(13) . . ?
C8 C7 C39 126.4(14) . . ?
C7 C8 C9 106.2(13) . . ?
C7 C8 C41 126.0(14) . . ?
C9 C8 C41 127.5(15) . . ?
N2 C9 C8 114.4(13) . . ?
N2 C9 C10 116.7(12) . . ?
C8 C9 C10 128.9(13) . . ?
N3 C10 C9 110.9(13) . . ?
N3 C10 C11 124.0(13) . . ?
C11 C10 C9 124.9(12) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(13) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(14) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(14) . . ?
C14 C13 H13 120.3 . . ?
N3 C14 C13 121.2(13) . . ?
N3 C14 C15 112.4(13) . . ?
C13 C14 C15 125.0(13) . . ?
N4 C15 C14 114.2(12) . . ?
N4 C15 C16 112.3(12) . . ?
C16 C15 C14 131.2(14) . . ?
C15 C16 C43 126.2(14) . . ?
C17 C16 C15 105.0(13) . . ?
C17 C16 C43 128.7(14) . . ?
C16 C17 C18 106.0(12) . . ?
C16 C17 C45 124.8(15) . . ?
C18 C17 C45 129.1(14) . . ?
N4 C18 C17 112.3(13) . . ?
N4 C18 C19 119.9(13) . . ?
C19 C18 C17 127.5(13) . . ?
C18 C19 C20 127.1(13) . . ?
C18 C19 C47 118.1(14) . . ?
C20 C19 C47 114.6(14) . . ?
C19 C20 N5 113.1(13) . . ?
C21 C20 N5 112.5(13) . . ?
C21 C20 C19 133.6(14) . . ?
C20 C21 C22 105.9(12) . . ?
C20 C21 C53 130.6(15) . . ?
C22 C21 C53 123.3(14) . . ?
C21 C22 C55 126.6(12) . . ?
C23 C22 C21 106.6(13) . . ?
C23 C22 C55 126.8(13) . . ?
N5 C23 C22 111.9(12) . . ?
N5 C23 C24 114.4(12) . . ?
C22 C23 C24 133.7(14) . . ?
N6 C24 C23 115.3(12) . . ?
N6 C24 C25 122.5(12) . . ?
C25 C24 C23 122.0(12) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 C24 117.4(13) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(14) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(13) . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C1 110.8(11) . . ?
N6 C28 C27 122.9(12) . . ?
C27 C28 C1 125.0(12) . . ?
C2 C29 H29A 109.4 . . ?
C2 C29 H29B 109.4 . . ?
C2 C29 C30 111.3(14) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
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 . . ?
C3 C31 H31A 109.4 . . ?
C3 C31 H31B 109.4 . . ?
C3 C31 C32 111.0(13) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C5 121.7(14) . . ?
C38 C33 C5 122.4(15) . . ?
C38 C33 C34 115.9(14) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(16) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(19) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.1(18) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(18) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 123.6(18) . . ?
C33 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C7 C39 H39A 108.9 . . ?
C7 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C7 113.4(18) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 H41A 108.8 . . ?
C8 C41 H41B 108.8 . . ?
C8 C41 C42 113.8(15) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C43 H43A 109.1 . . ?
C16 C43 H43B 109.1 . . ?
C16 C43 C44 112.5(15) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C45 H45A 109.6 . . ?
C17 C45 H45B 109.6 . . ?
C17 C45 C46 110.3(14) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C19 117.2(16) . . ?
C52 C47 C19 122.4(17) . . ?
C52 C47 C48 120.0(16) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122(2) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 122.2 . . ?
C50 C49 C48 116(2) . . ?
C50 C49 H49 122.2 . . ?
C49 C50 H50 117.2 . . ?
C51 C50 C49 126(2) . . ?
C51 C50 H50 117.2 . . ?
C50 C51 H51 121.0 . . ?
C50 C51 C52 118(2) . . ?
C52 C51 H51 121.0 . . ?
C47 C52 C51 118(2) . . ?
C47 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C21 C53 H53A 109.7 . . ?
C21 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 C21 109.9(13) . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 H55A 109.6 . . ?
C22 C55 H55B 109.6 . . ?
C22 C55 C56 110.3(14) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
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 . . ?
O1 C57 C58 119.9(14) . . ?
O2 C57 O1 119.5(14) . . ?
O2 C57 C58 120.6(15) . . ?
C59 C58 C57 119.5(17) . . ?
C59 C58 C63 120.5(18) . . ?
C63 C58 C57 119.7(17) . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119(2) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 121.4 . . ?
C61 C60 C59 117(2) . . ?
C61 C60 H60 121.4 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121(2) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 123(2) . . ?
C63 C62 H62 118.7 . . ?
C58 C63 C62 119(2) . . ?
C58 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
O3 C64 O4 117.7(14) . . ?
O3 C64 C65 123.7(15) . . ?
O4 C64 C65 118.6(14) . . ?
C66 C65 C64 119.3(17) . . ?
C70 C65 C64 121.0(17) . . ?
C70 C65 C66 119.6(18) . . ?
C65 C66 H66 121.5 . . ?
C67 C66 C65 117(2) . . ?
C67 C66 H66 121.5 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 119(2) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 H68 114.9 . . ?
C69 C68 C67 130(3) . . ?
C69 C68 H68 114.9 . . ?
C68 C69 H69 122.9 . . ?
C68 C69 C70 114(3) . . ?
C70 C69 H69 122.9 . . ?
C65 C70 C69 119(2) . . ?
C65 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?

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
Th1 O1 C57 O2 -6.9(14) . . . . ?
Th1 O1 C57 C58 174.6(12) . . . . ?
Th1 O2 C57 O1 7.0(15) . . . . ?
Th1 O2 C57 C58 -174.6(12) . . . . ?
Th1 O3 C64 O4 4.7(14) . . . . ?
Th1 O3 C64 C65 -178.9(14) . . . . ?
Th1 O4 C64 O3 -4.6(14) . . . . ?
Th1 O4 C64 C65 178.8(13) . . . . ?
Th1 N1 C1 C2 -148.7(10) . . . . ?
Th1 N1 C1 C28 42.9(15) . . . . ?
Th1 N1 C4 C3 143.8(11) . . . . ?
Th1 N1 C4 C5 -43.0(19) . . . . ?
Th1 N2 C6 C5 -63.1(17) . . . . ?
Th1 N2 C6 C7 129.6(11) . . . . ?
Th1 N2 C9 C8 -137.4(11) . . . . ?
Th1 N2 C9 C10 44.4(15) . . . . ?
Th1 N3 C10 C9 1.2(15) . . . . ?
Th1 N3 C10 C11 -173.0(10) . . . . ?
Th1 N3 C14 C13 171.1(11) . . . . ?
Th1 N3 C14 C15 -21.4(14) . . . . ?
Th1 N4 C15 C14 45.5(14) . . . . ?
Th1 N4 C15 C16 -149.5(9) . . . . ?
Th1 N4 C18 C17 143.1(11) . . . . ?
Th1 N4 C18 C19 -43(2) . . . . ?
Th1 N5 C20 C19 -61.4(18) . . . . ?
Th1 N5 C20 C21 127.7(13) . . . . ?
Th1 N5 C23 C22 -138.1(10) . . . . ?
Th1 N5 C23 C24 41.7(14) . . . . ?
Th1 N6 C24 C23 1.3(15) . . . . ?
Th1 N6 C24 C25 -173.8(9) . . . . ?
Th1 N6 C28 C1 -21.9(14) . . . . ?
Th1 N6 C28 C27 170.3(10) . . . . ?
O1 C57 C58 C59 -166.5(17) . . . . ?
O1 C57 C58 C63 7(2) . . . . ?
O2 C57 C58 C59 15(2) . . . . ?
O2 C57 C58 C63 -171.1(15) . . . . ?
O3 C64 C65 C66 163.0(15) . . . . ?
O3 C64 C65 C70 -14(3) . . . . ?
O4 C64 C65 C66 -21(2) . . . . ?
O4 C64 C65 C70 162.5(17) . . . . ?
N1 C1 C2 C3 -6.9(17) . . . . ?
N1 C1 C2 C29 179.3(15) . . . . ?
N1 C1 C28 N6 -14.5(18) . . . . ?
N1 C1 C28 C27 153.0(14) . . . . ?
N1 C4 C5 C6 30(2) . . . . ?
N1 C4 C5 C33 -150.5(13) . . . . ?
N2 C6 C7 C8 8.5(18) . . . . ?
N2 C6 C7 C39 -156.8(16) . . . . ?
N2 C9 C10 N3 -29.8(17) . . . . ?
N2 C9 C10 C11 144.4(14) . . . . ?
N3 C10 C11 C12 2(2) . . . . ?
N3 C14 C15 N4 -15.2(17) . . . . ?
N3 C14 C15 C16 -176.6(14) . . . . ?
N4 C15 C16 C17 -4.6(16) . . . . ?
N4 C15 C16 C43 173.4(14) . . . . ?
N4 C18 C19 C20 32(2) . . . . ?
N4 C18 C19 C47 -143.8(15) . . . . ?
N5 C20 C21 C22 10.7(17) . . . . ?
N5 C20 C21 C53 -164.3(15) . . . . ?
N5 C23 C24 N6 -28.2(17) . . . . ?
N5 C23 C24 C25 147.0(13) . . . . ?
N6 C24 C25 C26 3(2) . . . . ?
C1 N1 C4 C3 -6.1(16) . . . . ?
C1 N1 C4 C5 167.2(13) . . . . ?
C1 C2 C3 C4 2.8(17) . . . . ?
C1 C2 C3 C31 172.7(14) . . . . ?
C1 C2 C29 C30 101.3(19) . . . . ?
C2 C1 C28 N6 179.8(14) . . . . ?
C2 C1 C28 C27 -13(2) . . . . ?
C2 C3 C4 N1 1.9(18) . . . . ?
C2 C3 C4 C5 -170.3(15) . . . . ?
C2 C3 C31 C32 -92.0(19) . . . . ?
C3 C2 C29 C30 -71(2) . . . . ?
C3 C4 C5 C6 -158.6(16) . . . . ?
C3 C4 C5 C33 21(2) . . . . ?
C4 N1 C1 C2 8.0(17) . . . . ?
C4 N1 C1 C28 -160.4(12) . . . . ?
C4 C3 C31 C32 76(2) . . . . ?
C4 C5 C6 N2 20(2) . . . . ?
C4 C5 C6 C7 -175.5(16) . . . . ?
C4 C5 C33 C34 56(2) . . . . ?
C4 C5 C33 C38 -122.5(17) . . . . ?
C5 C6 C7 C8 -156.6(17) . . . . ?
C5 C6 C7 C39 38(3) . . . . ?
C5 C33 C34 C35 179.0(15) . . . . ?
C5 C33 C38 C37 179.5(16) . . . . ?
C6 N2 C9 C8 9.2(17) . . . . ?
C6 N2 C9 C10 -168.9(12) . . . . ?
C6 C5 C33 C34 -124.2(16) . . . . ?
C6 C5 C33 C38 57(2) . . . . ?
C6 C7 C8 C9 -2.7(18) . . . . ?
C6 C7 C8 C41 -176.5(17) . . . . ?
C6 C7 C39 C40 63(3) . . . . ?
C7 C8 C9 N2 -4.2(19) . . . . ?
C7 C8 C9 C10 173.7(14) . . . . ?
C7 C8 C41 C42 109(2) . . . . ?
C8 C7 C39 C40 -100(3) . . . . ?
C8 C9 C10 N3 152.4(15) . . . . ?
C8 C9 C10 C11 -33(2) . . . . ?
C9 N2 C6 C5 156.6(13) . . . . ?
C9 N2 C6 C7 -10.7(16) . . . . ?
C9 C8 C41 C42 -64(3) . . . . ?
C9 C10 C11 C12 -171.9(13) . . . . ?
C10 N3 C14 C13 -3(2) . . . . ?
C10 N3 C14 C15 164.5(12) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 N3 3(2) . . . . ?
C12 C13 C14 C15 -163.2(14) . . . . ?
C13 C14 C15 N4 151.8(14) . . . . ?
C13 C14 C15 C16 -10(2) . . . . ?
C14 N3 C10 C9 175.0(11) . . . . ?
C14 N3 C10 C11 1(2) . . . . ?
C14 C15 C16 C17 157.1(14) . . . . ?
C14 C15 C16 C43 -25(2) . . . . ?
C15 N4 C18 C17 -6.8(16) . . . . ?
C15 N4 C18 C19 167.2(14) . . . . ?
C15 C16 C17 C18 0.2(16) . . . . ?
C15 C16 C17 C45 176.1(14) . . . . ?
C15 C16 C43 C44 -55(2) . . . . ?
C16 C17 C18 N4 4.1(17) . . . . ?
C16 C17 C18 C19 -169.3(16) . . . . ?
C16 C17 C45 C46 -107.4(19) . . . . ?
C17 C16 C43 C44 122.0(18) . . . . ?
C17 C18 C19 C20 -155.5(17) . . . . ?
C17 C18 C19 C47 29(2) . . . . ?
C18 N4 C15 C14 -158.1(12) . . . . ?
C18 N4 C15 C16 6.9(15) . . . . ?
C18 C17 C45 C46 68(2) . . . . ?
C18 C19 C20 N5 17(2) . . . . ?
C18 C19 C20 C21 -175.1(17) . . . . ?
C18 C19 C47 C48 54(2) . . . . ?
C18 C19 C47 C52 -119(2) . . . . ?
C19 C20 C21 C22 -157.7(18) . . . . ?
C19 C20 C21 C53 27(3) . . . . ?
C19 C47 C48 C49 -175.5(18) . . . . ?
C19 C47 C52 C51 176.0(17) . . . . ?
C20 N5 C23 C22 9.9(15) . . . . ?
C20 N5 C23 C24 -170.4(12) . . . . ?
C20 C19 C47 C48 -122.3(18) . . . . ?
C20 C19 C47 C52 65(2) . . . . ?
C20 C21 C22 C23 -3.9(16) . . . . ?
C20 C21 C22 C55 176.2(14) . . . . ?
C20 C21 C53 C54 67(2) . . . . ?
C21 C22 C23 N5 -4.1(16) . . . . ?
C21 C22 C23 C24 176.3(15) . . . . ?
C21 C22 C55 C56 -72(2) . . . . ?
C22 C21 C53 C54 -107.5(18) . . . . ?
C22 C23 C24 N6 151.5(15) . . . . ?
C22 C23 C24 C25 -33(2) . . . . ?
C23 N5 C20 C19 158.2(14) . . . . ?
C23 N5 C20 C21 -12.7(16) . . . . ?
C23 C22 C55 C56 108.0(17) . . . . ?
C23 C24 C25 C26 -171.4(13) . . . . ?
C24 N6 C28 C1 163.2(12) . . . . ?
C24 N6 C28 C27 -4.6(19) . . . . ?
C24 C25 C26 C27 -5(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 N6 3(2) . . . . ?
C26 C27 C28 C1 -162.6(13) . . . . ?
C28 N6 C24 C23 176.2(12) . . . . ?
C28 N6 C24 C25 1.0(19) . . . . ?
C28 C1 C2 C3 159.4(15) . . . . ?
C28 C1 C2 C29 -14(3) . . . . ?
C29 C2 C3 C4 176.5(16) . . . . ?
C29 C2 C3 C31 -14(3) . . . . ?
C31 C3 C4 N1 -167.3(15) . . . . ?
C31 C3 C4 C5 20(3) . . . . ?
C33 C5 C6 N2 -159.5(13) . . . . ?
C33 C5 C6 C7 5(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C33 C38 C37 1(3) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C36 C37 C38 C33 2(3) . . . . ?
C38 C33 C34 C35 -2(2) . . . . ?
C39 C7 C8 C9 162.7(17) . . . . ?
C39 C7 C8 C41 -11(3) . . . . ?
C41 C8 C9 N2 169.4(16) . . . . ?
C41 C8 C9 C10 -13(3) . . . . ?
C43 C16 C17 C18 -177.7(16) . . . . ?
C43 C16 C17 C45 -2(3) . . . . ?
C45 C17 C18 N4 -171.5(15) . . . . ?
C45 C17 C18 C19 15(3) . . . . ?
C47 C19 C20 N5 -168.0(13) . . . . ?
C47 C19 C20 C21 0(3) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C48 C47 C52 C51 3(3) . . . . ?
C48 C49 C50 C51 -1(4) . . . . ?
C49 C50 C51 C52 2(4) . . . . ?
C50 C51 C52 C47 -3(3) . . . . ?
C52 C47 C48 C49 -2(3) . . . . ?
C53 C21 C22 C23 171.5(14) . . . . ?
C53 C21 C22 C55 -8(2) . . . . ?
C55 C22 C23 N5 175.8(13) . . . . ?
C55 C22 C23 C24 -4(3) . . . . ?
C57 C58 C59 C60 176.3(19) . . . . ?
C57 C58 C63 C62 -177.3(17) . . . . ?
C58 C59 C60 C61 -1(4) . . . . ?
C59 C58 C63 C62 -3(3) . . . . ?
C59 C60 C61 C62 0(4) . . . . ?
C60 C61 C62 C63 -1(4) . . . . ?
C61 C62 C63 C58 2(3) . . . . ?
C63 C58 C59 C60 2(3) . . . . ?
C64 C65 C66 C67 -177.7(18) . . . . ?
C64 C65 C70 C69 178.4(19) . . . . ?
C65 C66 C67 C68 -7(3) . . . . ?
C66 C65 C70 C69 2(3) . . . . ?
C66 C67 C68 C69 16(5) . . . . ?
C67 C68 C69 C70 -14(5) . . . . ?
C68 C69 C70 C65 5(4) . . . . ?
C70 C65 C66 C67 -1(3) . . . . ?

_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 -0.023 0.500 323.2 70.4 ?
2 0.500 1.000 0.000 392.3 17.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.388
_oxdiff_exptl_absorpt_empirical_full_min 0.412
