# Supplementary Information (SI) for Chemical Science.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2501693'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H67 Al P2 Th, 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H72 Al O0.50 P2 Th'
_chemical_formula_weight         1002.03
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   10.7096(6)
_cell_length_b                   15.0349(10)
_cell_length_c                   15.6459(9)
_cell_angle_alpha                91.198(2)
_cell_angle_beta                 105.249(2)
_cell_angle_gamma                104.290(2)
_cell_volume                     2345.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            78332
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9856
_reflns_number_total             10715
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+2.9717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: P1'(0.2) P1(0.8) P2'(0.2) P2(0.8) C1S(0.5) H1SA(0.5) H1SB(0.5)
 H1SC(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5)
 H4SA(0.5) H4SB(0.5) H4SC(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35), C42(H42), C44(H44)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.35660(2) 0.64055(2) 0.76460(2) 0.02481(4) Uani 1 1 d . . . . .
P1' P 0.6044(4) 0.7560(3) 0.8537(3) 0.0258(9) Uiso 0.2 1 d . . . A 2
P1 P 0.57329(11) 0.77544(8) 0.87996(8) 0.0333(2) Uani 0.8 1 d . . . A 1
P2' P 0.4072(4) 0.7806(3) 0.6444(3) 0.0227(9) Uiso 0.2 1 d . . . A 2
P2 P 0.45608(16) 0.75255(10) 0.64608(7) 0.0450(3) Uani 0.8 1 d . . . A 1
Al1 Al 0.59877(9) 0.86313(6) 0.75849(6) 0.02978(19) Uani 1 1 d . . . . .
O1S O 0.000000 1.000000 0.500000 0.151(4) Uani 1 2 d S T P . .
C1 C 0.2173(3) 0.7508(2) 0.8288(2) 0.0361(7) Uani 1 1 d . . . . .
C1S C 0.1340(18) 1.0991(13) 0.6141(15) 0.099(5) Uani 0.5 1 d . . . B -1
H1SA H 0.138952 1.160874 0.638353 0.149 Uiso 0.5 1 calc R . . B -1
H1SB H 0.123958 1.055571 0.659092 0.149 Uiso 0.5 1 calc R . . B -1
H1SC H 0.216385 1.100110 0.597432 0.149 Uiso 0.5 1 calc R . . B -1
C2 C 0.2088(3) 0.6743(3) 0.8798(2) 0.0381(8) Uani 1 1 d . . . . .
C2S C 0.0180(17) 1.0701(13) 0.5349(12) 0.100(6) Uani 0.5 1 d . . . B -1
H2SA H -0.063463 1.071954 0.552855 0.121 Uiso 0.5 1 calc R . . B -1
H2SB H 0.028608 1.116322 0.491431 0.121 Uiso 0.5 1 calc R . . B -1
C3 C 0.1176(3) 0.5970(3) 0.8235(3) 0.0423(8) Uani 1 1 d . . . . .
C3S C -0.1006(16) 0.9471(11) 0.4287(10) 0.079(4) Uani 0.5 1 d . . . B -1
H3SA H -0.115297 0.987446 0.379859 0.095 Uiso 0.5 1 calc R . . B -1
H3SB H -0.184089 0.930821 0.447580 0.095 Uiso 0.5 1 calc R . . B -1
C4 C 0.0759(3) 0.6261(3) 0.7376(2) 0.0441(9) Uani 1 1 d . . . . .
C4S C -0.0843(19) 0.8586(10) 0.3895(13) 0.098(5) Uani 0.5 1 d . . . B -1
H4SA H -0.163775 0.830411 0.340307 0.146 Uiso 0.5 1 calc R . . B -1
H4SB H -0.004669 0.872655 0.367407 0.146 Uiso 0.5 1 calc R . . B -1
H4SC H -0.073896 0.815671 0.435557 0.146 Uiso 0.5 1 calc R . . B -1
C5 C 0.1364(3) 0.7204(3) 0.7415(2) 0.0391(8) Uani 1 1 d . . . . .
C6 C 0.2829(4) 0.8501(3) 0.8621(3) 0.0550(10) Uani 1 1 d . . . . .
H6A H 0.356718 0.854055 0.915849 0.083 Uiso 1 1 calc GR . . . .
H6B H 0.216918 0.878747 0.876010 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.318089 0.882371 0.816145 0.083 Uiso 1 1 calc GR . . . .
C7 C 0.2746(4) 0.6751(4) 0.9773(3) 0.0562(11) Uani 1 1 d . . . . .
H7A H 0.353359 0.650765 0.985201 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.210947 0.636728 1.005091 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.302491 0.738494 1.005162 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.0540(5) 0.5094(3) 0.8578(4) 0.0753(15) Uani 1 1 d . . . . .
H8A H -0.001196 0.464511 0.807494 0.113 Uiso 1 1 calc GR . . . .
H8B H -0.002346 0.522559 0.894064 0.113 Uiso 1 1 calc GR . . . .
H8C H 0.124267 0.484019 0.894178 0.113 Uiso 1 1 calc GR . . . .
C9 C -0.0314(4) 0.5707(4) 0.6587(3) 0.0736(15) Uani 1 1 d . . . . .
H9A H 0.009074 0.560370 0.611261 0.110 Uiso 1 1 calc GR . . . .
H9B H -0.099155 0.604479 0.637082 0.110 Uiso 1 1 calc GR . . . .
H9C H -0.073648 0.511178 0.676589 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.1007(5) 0.7829(4) 0.6693(3) 0.0620(12) Uani 1 1 d . . . . .
H10A H 0.182288 0.828056 0.665993 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.038431 0.815207 0.683399 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.058152 0.745908 0.612031 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.2774(4) 0.4501(2) 0.7231(2) 0.0399(8) Uani 1 1 d . . . . .
C12 C 0.3784(3) 0.4660(2) 0.8059(2) 0.0352(7) Uani 1 1 d . . . . .
C13 C 0.5026(3) 0.5075(2) 0.7903(2) 0.0327(7) Uani 1 1 d . . . . .
C14 C 0.4803(3) 0.5179(2) 0.6985(2) 0.0349(7) Uani 1 1 d . . . . .
C15 C 0.3410(4) 0.4852(2) 0.6575(2) 0.0386(8) Uani 1 1 d . . . . .
C16 C 0.1375(4) 0.3884(3) 0.7041(3) 0.0619(12) Uani 1 1 d . . . . .
H16A H 0.110987 0.382203 0.759539 0.093 Uiso 1 1 calc GR . . . .
H16B H 0.134881 0.327555 0.678939 0.093 Uiso 1 1 calc GR . . . .
H16C H 0.075354 0.415331 0.661575 0.093 Uiso 1 1 calc GR . . . .
C17 C 0.3622(4) 0.4374(3) 0.8949(3) 0.0492(9) Uani 1 1 d . . . . .
H17A H 0.375991 0.492283 0.934701 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.428469 0.403624 0.920889 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.271741 0.397596 0.887130 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.6358(4) 0.5222(3) 0.8591(3) 0.0421(8) Uani 1 1 d . . . . .
H18A H 0.708226 0.539951 0.830399 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.640434 0.465018 0.887125 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.645332 0.571270 0.904426 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.5849(4) 0.5426(3) 0.6489(3) 0.0463(9) Uani 1 1 d . . . . .
H19A H 0.550990 0.573121 0.596240 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.605530 0.486524 0.630306 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.666459 0.584424 0.687701 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.2743(5) 0.4792(3) 0.5596(3) 0.0594(11) Uani 1 1 d . . . . .
H20A H 0.177729 0.470893 0.549859 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.289581 0.426696 0.529586 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.311930 0.536142 0.535523 0.089 Uiso 1 1 calc GR . . . .
C21 C 0.7802(4) 0.9767(2) 0.7556(3) 0.0441(8) Uani 1 1 d . . . . .
C22 C 0.7529(4) 0.9933(2) 0.8378(3) 0.0432(8) Uani 1 1 d . . . . .
C23 C 0.6251(4) 1.0112(2) 0.8190(2) 0.0407(8) Uani 1 1 d . . . . .
C24 C 0.5742(4) 1.0069(2) 0.7252(3) 0.0431(8) Uani 1 1 d . . . . .
C25 C 0.6703(4) 0.9879(2) 0.6864(2) 0.0434(8) Uani 1 1 d . . . . .
C26 C 0.9139(4) 0.9691(3) 0.7460(4) 0.0648(12) Uani 1 1 d . . . . .
H26A H 0.956382 0.937991 0.795525 0.097 Uiso 1 1 calc GR . . . .
H26B H 0.971854 1.030971 0.746742 0.097 Uiso 1 1 calc GR . . . .
H26C H 0.900377 0.933557 0.689653 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.8447(5) 0.9960(3) 0.9284(3) 0.0681(14) Uani 1 1 d . . . . .
H27A H 0.791678 0.976484 0.970310 0.102 Uiso 1 1 calc GR . . . .
H27B H 0.900948 1.059019 0.947359 0.102 Uiso 1 1 calc GR . . . .
H27C H 0.901773 0.954428 0.927071 0.102 Uiso 1 1 calc GR . . . .
C28 C 0.5625(5) 1.0368(3) 0.8874(3) 0.0650(13) Uani 1 1 d . . . . .
H28A H 0.467547 1.032241 0.859435 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.608385 1.100186 0.913112 0.097 Uiso 1 1 calc GR . . . .
H28C H 0.570501 0.994810 0.934375 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.4425(5) 1.0222(3) 0.6745(3) 0.0645(12) Uani 1 1 d . . . . .
H29A H 0.394476 0.970654 0.628934 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.458514 1.079731 0.645862 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.388454 1.026320 0.715425 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.6579(5) 0.9864(3) 0.5880(3) 0.0632(12) Uani 1 1 d . . . . .
H30A H 0.735928 0.970796 0.576505 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.653578 1.047217 0.568195 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.576027 0.940135 0.555519 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.7385(3) 0.7703(2) 0.9548(2) 0.0295(6) Uani 1 1 d . . . . .
C32 C 0.8452(4) 0.7499(2) 0.9292(2) 0.0366(7) Uani 1 1 d . . . . .
C33 C 0.9601(4) 0.7467(3) 0.9923(3) 0.0448(9) Uani 1 1 d . . . . .
H33 H 1.030232 0.731246 0.973571 0.054 Uiso 1 1 calc R . . . .
C34 C 0.9776(3) 0.7651(2) 1.0827(3) 0.0439(9) Uani 1 1 d . . . . .
C35 C 0.8742(4) 0.7883(2) 1.1073(2) 0.0390(8) Uani 1 1 d . . . . .
H35 H 0.884674 0.802647 1.168649 0.047 Uiso 1 1 calc R . . . .
C36 C 0.7551(3) 0.7913(2) 1.0457(2) 0.0329(7) Uani 1 1 d . . . . .
C37 C 0.8355(5) 0.7336(3) 0.8311(3) 0.0607(12) Uani 1 1 d . . . . .
H37A H 0.847589 0.792637 0.804815 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.747163 0.693128 0.800267 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.905409 0.704437 0.824894 0.091 Uiso 1 1 calc GR . . . .
C38 C 1.1048(4) 0.7618(3) 1.1509(4) 0.0702(14) Uani 1 1 d . . . . .
H38A H 1.181093 0.806196 1.139249 0.105 Uiso 1 1 calc GR . . . .
H38B H 1.117611 0.699647 1.147382 0.105 Uiso 1 1 calc GR . . . .
H38C H 1.098490 0.777454 1.210472 0.105 Uiso 1 1 calc GR . . . .
C39 C 0.6509(4) 0.8188(3) 1.0804(3) 0.0548(10) Uani 1 1 d . . . . .
H39A H 0.572071 0.766200 1.070842 0.082 Uiso 1 1 calc GR . . . .
H39B H 0.624984 0.869915 1.048777 0.082 Uiso 1 1 calc GR . . . .
H39C H 0.687596 0.838338 1.144125 0.082 Uiso 1 1 calc GR . . . .
C40 C 0.4552(4) 0.7469(2) 0.5310(2) 0.0371(7) Uani 1 1 d . . . . .
C41 C 0.3379(4) 0.7347(3) 0.4604(2) 0.0394(8) Uani 1 1 d . . . . .
C42 C 0.3430(4) 0.7235(3) 0.3732(2) 0.0445(9) Uani 1 1 d . . . . .
H42 H 0.262685 0.715499 0.326455 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4591(4) 0.7235(2) 0.3517(2) 0.0447(9) Uani 1 1 d . . . . .
C44 C 0.5731(4) 0.7336(2) 0.4206(3) 0.0446(9) Uani 1 1 d . . . . .
H44 H 0.654142 0.732110 0.407193 0.053 Uiso 1 1 calc R . . . .
C45 C 0.5748(4) 0.7459(2) 0.5094(3) 0.0425(8) Uani 1 1 d . . . . .
C46 C 0.2056(4) 0.7347(4) 0.4769(3) 0.0641(12) Uani 1 1 d . . . . .
H46A H 0.178623 0.682611 0.510577 0.096 Uiso 1 1 calc GR . . . .
H46B H 0.137425 0.729026 0.419839 0.096 Uiso 1 1 calc GR . . . .
H46C H 0.214621 0.792477 0.510992 0.096 Uiso 1 1 calc GR . . . .
C47 C 0.4617(6) 0.7147(3) 0.2559(3) 0.0690(14) Uani 1 1 d . . . . .
H47A H 0.464320 0.774370 0.231401 0.104 Uiso 1 1 calc GR . . . .
H47B H 0.381000 0.668705 0.221439 0.104 Uiso 1 1 calc GR . . . .
H47C H 0.541408 0.695336 0.252777 0.104 Uiso 1 1 calc GR . . . .
C48 C 0.7077(4) 0.7598(3) 0.5783(3) 0.0637(12) Uani 1 1 d . . . . .
H48A H 0.695389 0.723646 0.628258 0.096 Uiso 1 1 calc GR . . . .
H48B H 0.743758 0.825262 0.599735 0.096 Uiso 1 1 calc GR . . . .
H48C H 0.770530 0.739562 0.551757 0.096 Uiso 1 1 calc GR . . . .


_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 P1' 2.771(4) . ?
Th1 P1 2.8419(11) . ?
Th1 P2 2.7737(12) . ?
Th1 C1 2.814(3) . ?
Th1 C2 2.805(3) . ?
Th1 C4 2.875(3) . ?
Th1 C5 2.846(3) . ?
Th1 C11 2.788(3) . ?
Th1 C12 2.766(3) . ?
Th1 C13 2.802(3) . ?
Th1 C14 2.841(3) . ?
Th1 C15 2.791(3) . ?
P1' Al1 2.217(4) . ?
P1' C31 1.803(5) . ?
P1 Al1 2.3716(15) . ?
P1 C31 1.867(3) . ?
P2' Al1 2.379(4) . ?
P2' C40 2.058(6) . ?
P2 Al1 2.3244(15) . ?
P2 C40 1.798(3) . ?
Al1 C21 2.259(4) . ?
Al1 C22 2.306(4) . ?
Al1 C23 2.323(3) . ?
Al1 C24 2.295(4) . ?
Al1 C25 2.283(4) . ?
O1S C2S 1.13(2) . ?
O1S C3S 1.394(18) . ?
C1 C2 1.411(5) . ?
C1 C5 1.408(5) . ?
C1 C6 1.501(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.47(3) . ?
C2 C3 1.423(5) . ?
C2 C7 1.501(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3 C4 1.415(6) . ?
C3 C8 1.505(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.52(2) . ?
C4 C5 1.399(6) . ?
C4 C9 1.508(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C10 1.516(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.424(5) . ?
C11 C15 1.417(5) . ?
C11 C16 1.505(5) . ?
C12 C13 1.409(5) . ?
C12 C17 1.507(5) . ?
C13 C14 1.412(5) . ?
C13 C18 1.506(5) . ?
C14 C15 1.414(5) . ?
C14 C19 1.503(5) . ?
C15 C20 1.499(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.421(6) . ?
C21 C25 1.422(5) . ?
C21 C26 1.510(6) . ?
C22 C23 1.416(5) . ?
C22 C27 1.491(5) . ?
C23 C24 1.418(5) . ?
C23 C28 1.493(6) . ?
C24 C25 1.407(6) . ?
C24 C29 1.501(6) . ?
C25 C30 1.508(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.403(5) . ?
C31 C36 1.405(4) . ?
C32 C33 1.374(5) . ?
C32 C37 1.522(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C34 C35 1.380(6) . ?
C34 C38 1.507(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(5) . ?
C36 C39 1.499(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.407(5) . ?
C40 C45 1.412(5) . ?
C41 C42 1.389(5) . ?
C41 C46 1.505(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C43 C44 1.373(6) . ?
C43 C47 1.510(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(6) . ?
C45 C48 1.506(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
P1' Th1 C1 92.71(13) . . ?
P1' Th1 C2 99.03(13) . . ?
P1' Th1 C4 139.91(13) . . ?
P1' Th1 C5 115.22(13) . . ?
P1' Th1 C11 130.49(12) . . ?
P1' Th1 C13 82.10(12) . . ?
P1' Th1 C14 91.15(13) . . ?
P1' Th1 C15 120.05(13) . . ?
P1 Th1 C4 126.32(8) . . ?
P1 Th1 C5 103.50(8) . . ?
P2 Th1 P1 77.67(4) . . ?
P2 Th1 C1 100.76(8) . . ?
P2 Th1 C2 129.70(9) . . ?
P2 Th1 C4 110.72(9) . . ?
P2 Th1 C5 91.05(8) . . ?
P2 Th1 C11 118.86(8) . . ?
P2 Th1 C13 105.02(8) . . ?
P2 Th1 C14 82.26(8) . . ?
P2 Th1 C15 89.71(9) . . ?
C1 Th1 P1 79.20(8) . . ?
C1 Th1 C4 47.21(10) . . ?
C1 Th1 C5 28.79(10) . . ?
C1 Th1 C14 175.72(10) . . ?
C2 Th1 P1 85.20(8) . . ?
C2 Th1 C1 29.09(11) . . ?
C2 Th1 C4 47.60(10) . . ?
C2 Th1 C5 47.64(10) . . ?
C2 Th1 C14 148.04(11) . . ?
C5 Th1 C4 28.30(11) . . ?
C11 Th1 P1 138.65(8) . . ?
C11 Th1 C1 127.61(11) . . ?
C11 Th1 C2 105.19(11) . . ?
C11 Th1 C4 85.42(11) . . ?
C11 Th1 C5 113.05(11) . . ?
C11 Th1 C13 48.47(10) . . ?
C11 Th1 C14 48.12(10) . . ?
C11 Th1 C15 29.43(11) . . ?
C12 Th1 P1' 104.36(12) . . ?
C12 Th1 P1 109.79(8) . . ?
C12 Th1 P2 130.35(8) . . ?
C12 Th1 C1 128.86(10) . . ?
C12 Th1 C2 99.94(11) . . ?
C12 Th1 C4 103.23(11) . . ?
C12 Th1 C5 130.79(11) . . ?
C12 Th1 C11 29.72(10) . . ?
C12 Th1 C13 29.30(10) . . ?
C12 Th1 C14 48.10(10) . . ?
C12 Th1 C15 48.63(10) . . ?
C13 Th1 P1 91.93(7) . . ?
C13 Th1 C1 150.24(10) . . ?
C13 Th1 C2 122.68(10) . . ?
C13 Th1 C4 131.68(11) . . ?
C13 Th1 C5 159.85(11) . . ?
C13 Th1 C14 28.97(10) . . ?
C14 Th1 P1 104.51(8) . . ?
C14 Th1 C4 128.93(11) . . ?
C14 Th1 C5 149.02(10) . . ?
C15 Th1 P1 133.57(8) . . ?
C15 Th1 C1 147.21(10) . . ?
C15 Th1 C2 133.08(11) . . ?
C15 Th1 C4 100.02(11) . . ?
C15 Th1 C5 121.45(11) . . ?
C15 Th1 C13 48.22(10) . . ?
C15 Th1 C14 29.07(10) . . ?
Al1 P1' Th1 95.61(15) . . ?
C31 P1' Th1 142.0(2) . . ?
C31 P1' Al1 122.1(2) . . ?
Al1 P1 Th1 90.40(4) . . ?
C31 P1 Th1 133.00(11) . . ?
C31 P1 Al1 111.86(11) . . ?
Al1 P2' Th1 88.89(13) . . ?
C40 P2' Th1 119.3(2) . . ?
C40 P2' Al1 112.3(2) . . ?
Al1 P2 Th1 93.10(4) . . ?
C40 P2 Th1 139.15(12) . . ?
C40 P2 Al1 126.61(13) . . ?
P1' Al1 P2' 98.39(16) . . ?
P1' Al1 C21 123.54(16) . . ?
P1' Al1 C22 104.29(15) . . ?
P1' Al1 C23 115.82(16) . . ?
P1' Al1 C24 149.44(17) . . ?
P1' Al1 C25 160.00(16) . . ?
P2 Al1 P1 97.17(5) . . ?
C21 Al1 P1 126.18(11) . . ?
C21 Al1 P2' 132.27(15) . . ?
C21 Al1 P2 129.59(12) . . ?
C21 Al1 C22 36.25(14) . . ?
C21 Al1 C23 60.18(14) . . ?
C21 Al1 C24 60.40(14) . . ?
C21 Al1 C25 36.47(14) . . ?
C22 Al1 P1 98.23(10) . . ?
C22 Al1 P2' 155.27(15) . . ?
C22 Al1 P2 164.46(11) . . ?
C22 Al1 C23 35.64(14) . . ?
C23 Al1 P1 101.59(10) . . ?
C23 Al1 P2' 123.73(15) . . ?
C23 Al1 P2 141.36(11) . . ?
C24 Al1 P1 133.01(11) . . ?
C24 Al1 P2' 95.66(15) . . ?
C24 Al1 P2 110.16(11) . . ?
C24 Al1 C22 59.67(13) . . ?
C24 Al1 C23 35.77(13) . . ?
C25 Al1 P1 158.01(11) . . ?
C25 Al1 P2' 99.64(14) . . ?
C25 Al1 P2 104.76(10) . . ?
C25 Al1 C22 59.93(13) . . ?
C25 Al1 C23 59.64(13) . . ?
C25 Al1 C24 35.79(14) . . ?
C2S O1S C3S 134.1(9) . . ?
C2 C1 Th1 75.09(18) . . ?
C2 C1 C6 127.2(3) . . ?
C5 C1 Th1 76.86(19) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 124.1(4) . . ?
C6 C1 Th1 121.1(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1 C2 Th1 75.83(18) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 Th1 78.26(19) . . ?
C3 C2 C7 125.8(4) . . ?
C7 C2 Th1 115.9(2) . . ?
O1S C2S C1S 117.2(16) . . ?
O1S C2S H2SA 108.0 . . ?
O1S C2S H2SB 108.0 . . ?
C1S C2S H2SA 108.0 . . ?
C1S C2S H2SB 108.0 . . ?
H2SA C2S H2SB 107.2 . . ?
C2 C3 Th1 72.76(18) . . ?
C2 C3 C8 123.4(4) . . ?
C4 C3 Th1 75.76(19) . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 C8 127.1(4) . . ?
C8 C3 Th1 128.9(3) . . ?
O1S C3S H3SA 107.2 . . ?
O1S C3S H3SB 107.2 . . ?
O1S C3S C4S 120.3(13) . . ?
H3SA C3S H3SB 106.9 . . ?
C4S C3S H3SA 107.2 . . ?
C4S C3S H3SB 107.2 . . ?
C3 C4 Th1 75.75(19) . . ?
C3 C4 C9 126.7(4) . . ?
C5 C4 Th1 74.69(19) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 124.6(4) . . ?
C9 C4 Th1 123.0(3) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1 C5 Th1 74.34(18) . . ?
C1 C5 C10 125.0(4) . . ?
C4 C5 Th1 77.01(19) . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 C10 125.5(4) . . ?
C10 C5 Th1 123.8(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Th1 74.31(18) . . ?
C12 C11 C16 126.3(4) . . ?
C15 C11 Th1 75.40(19) . . ?
C15 C11 C12 107.3(3) . . ?
C15 C11 C16 125.0(4) . . ?
C16 C11 Th1 126.8(3) . . ?
C11 C12 Th1 75.98(19) . . ?
C11 C12 C17 127.6(3) . . ?
C13 C12 Th1 76.76(18) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 C17 124.1(3) . . ?
C17 C12 Th1 117.6(2) . . ?
C12 C13 Th1 73.93(18) . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 C18 123.9(3) . . ?
C14 C13 Th1 77.06(18) . . ?
C14 C13 C18 127.1(3) . . ?
C18 C13 Th1 122.9(2) . . ?
C13 C14 Th1 73.97(18) . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 C19 126.9(3) . . ?
C15 C14 Th1 73.47(18) . . ?
C15 C14 C19 124.4(3) . . ?
C19 C14 Th1 126.6(2) . . ?
C11 C15 Th1 75.17(19) . . ?
C11 C15 C20 125.7(4) . . ?
C14 C15 Th1 77.46(18) . . ?
C14 C15 C11 108.3(3) . . ?
C14 C15 C20 125.6(4) . . ?
C20 C15 Th1 118.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Al1 73.7(2) . . ?
C22 C21 C25 107.5(3) . . ?
C22 C21 C26 124.9(4) . . ?
C25 C21 Al1 72.7(2) . . ?
C25 C21 C26 126.4(4) . . ?
C26 C21 Al1 129.0(3) . . ?
C21 C22 Al1 70.1(2) . . ?
C21 C22 C27 126.4(4) . . ?
C23 C22 Al1 72.8(2) . . ?
C23 C22 C21 108.2(3) . . ?
C23 C22 C27 125.4(4) . . ?
C27 C22 Al1 125.1(3) . . ?
C22 C23 Al1 71.5(2) . . ?
C22 C23 C24 107.7(3) . . ?
C22 C23 C28 125.0(4) . . ?
C24 C23 Al1 71.1(2) . . ?
C24 C23 C28 127.2(4) . . ?
C28 C23 Al1 126.3(3) . . ?
C23 C24 Al1 73.2(2) . . ?
C23 C24 C29 126.8(4) . . ?
C25 C24 Al1 71.7(2) . . ?
C25 C24 C23 108.4(3) . . ?
C25 C24 C29 124.8(4) . . ?
C29 C24 Al1 122.3(3) . . ?
C21 C25 Al1 70.8(2) . . ?
C21 C25 C30 127.7(4) . . ?
C24 C25 Al1 72.6(2) . . ?
C24 C25 C21 108.2(3) . . ?
C24 C25 C30 124.0(4) . . ?
C30 C25 Al1 125.3(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1' 105.5(3) . . ?
C32 C31 P1 126.9(2) . . ?
C32 C31 C36 118.3(3) . . ?
C36 C31 P1' 136.1(3) . . ?
C36 C31 P1 114.8(2) . . ?
C31 C32 C37 120.1(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C37 119.6(4) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.3(3) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C38 121.6(4) . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 C38 121.2(4) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C39 123.0(3) . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 C39 117.6(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P2' 106.4(3) . . ?
C41 C40 P2 123.1(3) . . ?
C41 C40 C45 117.7(3) . . ?
C45 C40 P2' 135.3(3) . . ?
C45 C40 P2 118.9(3) . . ?
C40 C41 C46 121.5(3) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C46 118.6(3) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(3) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C44 117.4(3) . . ?
C42 C43 C47 121.1(4) . . ?
C44 C43 C47 121.5(4) . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 122.7(4) . . ?
C45 C44 H44 118.7 . . ?
C40 C45 C48 123.1(4) . . ?
C44 C45 C40 119.6(3) . . ?
C44 C45 C48 117.2(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2501694'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.35Ang From Al4             4.76 eA-3  
RESPONSE: Likely due to extraneous scattering from other domains. Crystals
are very small and could not be completely isolated. Element assignment is
supported by isostructurality with phosphorous analog.
;
# end Validation Reply Form
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H67 Al As2 Th, 0.5(C5 H12)'
_chemical_formula_sum            'C50.50 H73 Al As2 Th'
_chemical_formula_weight         1088.94
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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                   10.7863(16)
_cell_length_b                   15.317(2)
_cell_length_c                   15.579(2)
_cell_angle_alpha                89.331(3)
_cell_angle_beta                 73.603(3)
_cell_angle_gamma                74.673(3)
_cell_volume                     2375.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    4.570
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1836 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.643
_diffrn_reflns_theta_min         1.366
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6614
_reflns_number_total             9967
_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       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.821
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9967
_refine_ls_number_restraints     675
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Others
 Fixed Sof: H3SA(0.5) H3SB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
 C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C4S(0.5)
 H4SA(0.5) H4SB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C2S(H2SA,H2SB), C4S(H4SA,H4SB)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C12(H12), C3(H3)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C34(H34A,H34B,
 H34C), C48(H48A,H48B,H48C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C),
 C45(H45A,H45B,H45C), C25(H25A,H25B,H25C), C44(H44A,H44B,H44C), C18(H18A,H18B,
 H18C), C46(H46A,H46B,H46C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C47(H47A,
 H47B,H47C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C1S(H1SA,H1SB,H1SC),
 C5S(H5SA,H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.64006(3) 0.64970(2) 0.26569(2) 0.02574(12) Uani 1 1 d . U . . .
As2 As 0.59785(10) 0.79670(7) 0.14127(6) 0.0344(2) Uani 1 1 d . U . . .
As3 As 0.38370(10) 0.76444(7) 0.36042(7) 0.0400(3) Uani 1 1 d . U . . .
Al4 Al 0.4007(3) 0.88237(18) 0.26102(19) 0.0304(6) Uani 1 1 d . U . . .
C29 C 0.5161(10) 0.5362(6) 0.1978(6) 0.0323(19) Uani 1 1 d . U . . .
C19 C 0.7686(9) 0.7532(7) 0.3354(7) 0.038(2) Uani 1 1 d . U . . .
C1 C 0.5517(9) 0.7581(6) 0.0365(6) 0.0291(18) Uani 1 1 d . U . . .
C23 C 0.7811(10) 0.6752(7) 0.3831(7) 0.042(2) Uani 1 1 d . U . . .
C6 C 0.4227(10) 0.7597(6) 0.0328(6) 0.0321(19) Uani 1 1 d . U . . .
C10 C 0.2289(9) 0.7688(6) 0.4645(6) 0.0292(18) Uani 1 1 d . U . . .
C38 C 0.3693(10) 0.5296(7) 0.3610(7) 0.044(2) Uani 1 1 d . U . . .
H38A H 0.369283 0.565416 0.412705 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.358541 0.469970 0.379410 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.294848 0.561150 0.337987 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.1154(11) 0.7847(6) 0.6204(7) 0.042(2) Uani 1 1 d . U . . .
H14 H 0.114486 0.798274 0.680001 0.050 Uiso 1 1 calc R . . . .
C43 C 0.2551(11) 1.0055(6) 0.3436(7) 0.041(2) Uani 1 1 d . U . . .
C5 C 0.4058(11) 0.7368(6) -0.0482(7) 0.040(2) Uani 1 1 d . U . . .
H5 H 0.318140 0.737482 -0.049798 0.048 Uiso 1 1 calc R . . . .
C33 C 0.4986(10) 0.5177(6) 0.2895(6) 0.0313(18) Uani 1 1 d . U . . .
C21 C 0.9157(10) 0.6360(8) 0.2424(8) 0.050(2) Uani 1 1 d . U . . .
C15 C 0.2289(10) 0.7866(6) 0.5511(6) 0.036(2) Uani 1 1 d . U . . .
C9 C 0.3007(9) 0.7869(7) 0.1107(7) 0.041(2) Uani 1 1 d . U . . .
H9A H 0.318576 0.755657 0.163030 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.226441 0.770419 0.096726 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.276527 0.852654 0.124007 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.6599(10) 0.7295(6) -0.0410(6) 0.037(2) Uani 1 1 d . U . . .
C32 C 0.6255(10) 0.4752(6) 0.2992(7) 0.0352(19) Uani 1 1 d . U . . .
C42 C 0.3822(11) 1.0234(6) 0.3191(7) 0.041(2) Uani 1 1 d . U . . .
C41 C 0.4236(11) 1.0261(6) 0.2255(7) 0.042(2) Uani 1 1 d . U . . .
C39 C 0.2224(10) 0.9937(6) 0.2628(7) 0.041(2) Uani 1 1 d . U . . .
C11 C 0.1158(9) 0.7527(6) 0.4493(7) 0.0334(19) Uani 1 1 d . U . . .
C12 C 0.0079(10) 0.7506(6) 0.5205(7) 0.041(2) Uani 1 1 d . U . . .
H12 H -0.068607 0.738931 0.509431 0.050 Uiso 1 1 calc R . . . .
C37 C 0.6476(12) 0.4384(7) 0.3851(8) 0.053(3) Uani 1 1 d . U . . .
H37A H 0.743222 0.408322 0.375233 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.595399 0.394487 0.404703 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.618633 0.488264 0.431328 0.080 Uiso 1 1 calc GR . . . .
C40 C 0.3252(11) 1.0095(6) 0.1915(7) 0.039(2) Uani 1 1 d . U . . .
C34 C 0.4042(11) 0.5674(7) 0.1564(7) 0.046(3) Uani 1 1 d . U . . .
H34A H 0.328089 0.610202 0.198769 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.376227 0.514991 0.141497 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.434936 0.597358 0.101587 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.7194(10) 0.4658(6) 0.2128(7) 0.041(2) Uani 1 1 d . U . . .
C22 C 0.8713(11) 0.6042(7) 0.3251(8) 0.049(2) Uani 1 1 d . U . . .
C4 C 0.5094(12) 0.7130(7) -0.1265(7) 0.046(2) Uani 1 1 d . U . . .
C13 C 0.0072(10) 0.7649(6) 0.6083(7) 0.045(2) Uani 1 1 d . U . . .
C48 C 0.1698(14) 1.0012(8) 0.4367(8) 0.075(4) Uani 1 1 d . U . . .
H48A H 0.117950 0.957507 0.436551 0.112 Uiso 1 1 calc GR . . . .
H48B H 0.108297 1.061276 0.458672 0.112 Uiso 1 1 calc GR . . . .
H48C H 0.227344 0.981997 0.476051 0.112 Uiso 1 1 calc GR . . . .
C3 C 0.6364(11) 0.7083(7) -0.1215(7) 0.046(2) Uani 1 1 d . U . . .
H3 H 0.710282 0.690140 -0.174058 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6524(11) 0.5053(7) 0.1523(7) 0.042(2) Uani 1 1 d . U . . .
C20 C 0.8520(10) 0.7296(8) 0.2485(7) 0.044(2) Uani 1 1 d . U . . .
C28 C 0.7109(14) 0.6706(11) 0.4805(8) 0.075(4) Uani 1 1 d . U . . .
H28A H 0.685294 0.730870 0.511447 0.112 Uiso 1 1 calc GR . . . .
H28B H 0.771389 0.627645 0.507695 0.112 Uiso 1 1 calc GR . . . .
H28C H 0.630256 0.650387 0.485971 0.112 Uiso 1 1 calc GR . . . .
C36 C 0.8626(11) 0.4065(8) 0.1881(9) 0.066(4) Uani 1 1 d . U . . .
H36A H 0.920739 0.436064 0.144615 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.866989 0.347639 0.161700 0.099 Uiso 1 1 calc GR . . . .
H36C H 0.892774 0.397505 0.242102 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.6986(13) 0.8490(8) 0.3710(10) 0.071(4) Uani 1 1 d . U . . .
H24A H 0.675510 0.885167 0.322673 0.107 Uiso 1 1 calc GR . . . .
H24B H 0.757951 0.874028 0.394780 0.107 Uiso 1 1 calc GR . . . .
H24C H 0.616449 0.850630 0.419085 0.107 Uiso 1 1 calc GR . . . .
C7 C 0.7993(11) 0.7233(8) -0.0419(7) 0.053(3) Uani 1 1 d . U . . .
H7A H 0.806684 0.783762 -0.028608 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.860473 0.699112 -0.101140 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.823068 0.682834 0.003632 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.1022(11) 0.7388(8) 0.3582(7) 0.053(3) Uani 1 1 d . U . . .
H16A H 0.151336 0.774809 0.316400 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.007119 0.758082 0.360551 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.139367 0.674434 0.337879 0.079 Uiso 1 1 calc GR . . . .
C35 C 0.7100(12) 0.5037(7) 0.0530(7) 0.054(3) Uani 1 1 d . U . . .
H35A H 0.662847 0.558877 0.030747 0.082 Uiso 1 1 calc GR . . . .
H35B H 0.699400 0.450410 0.024665 0.082 Uiso 1 1 calc GR . . . .
H35C H 0.805664 0.500591 0.038553 0.082 Uiso 1 1 calc GR . . . .
C45 C 0.3291(14) 1.0100(8) 0.0954(7) 0.063(3) Uani 1 1 d . U . . .
H45A H 0.403274 0.959604 0.061303 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.342541 1.067508 0.072075 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.244089 1.003063 0.089432 0.095 Uiso 1 1 calc GR . . . .
C25 C 0.8900(16) 0.7969(12) 0.1820(10) 0.097(6) Uani 1 1 d . U . . .
H25A H 0.906644 0.771427 0.121131 0.145 Uiso 1 1 calc GR . . . .
H25B H 0.971423 0.810191 0.187749 0.145 Uiso 1 1 calc GR . . . .
H25C H 0.816553 0.852993 0.193950 0.145 Uiso 1 1 calc GR . . . .
C44 C 0.0883(11) 0.9836(8) 0.2618(10) 0.068(4) Uani 1 1 d . U . . .
H44A H 0.090202 0.970113 0.199994 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.018770 1.040096 0.286253 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.068188 0.933823 0.298422 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.3427(13) 0.8116(8) 0.5730(8) 0.059(3) Uani 1 1 d . U . . .
H18A H 0.424054 0.760827 0.553752 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.319646 0.824966 0.637817 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.358621 0.865197 0.541646 0.089 Uiso 1 1 calc GR . . . .
C46 C 0.5512(12) 1.0464(8) 0.1713(9) 0.068(4) Uani 1 1 d . U . . .
H46A H 0.603459 1.054879 0.211202 0.102 Uiso 1 1 calc GR . . . .
H46B H 0.529118 1.101794 0.140187 0.102 Uiso 1 1 calc GR . . . .
H46C H 0.604142 0.995599 0.127075 0.102 Uiso 1 1 calc GR . . . .
C26 C 1.0262(13) 0.5844(12) 0.1620(11) 0.106(6) Uani 1 1 d . U . . .
H26A H 1.046487 0.519289 0.171104 0.159 Uiso 1 1 calc GR . . . .
H26B H 1.106961 0.604921 0.155014 0.159 Uiso 1 1 calc GR . . . .
H26C H 0.996628 0.595514 0.107932 0.159 Uiso 1 1 calc GR . . . .
C27 C 0.9364(17) 0.5120(9) 0.3591(13) 0.109(6) Uani 1 1 d . U . . .
H27A H 0.865574 0.487662 0.397028 0.164 Uiso 1 1 calc GR . . . .
H27B H 0.994837 0.521531 0.394093 0.164 Uiso 1 1 calc GR . . . .
H27C H 0.989463 0.468808 0.307704 0.164 Uiso 1 1 calc GR . . . .
C47 C 0.4483(14) 1.0463(8) 0.3849(9) 0.074(4) Uani 1 1 d . U . . .
H47A H 0.432545 1.009237 0.436479 0.111 Uiso 1 1 calc GR . . . .
H47B H 0.410674 1.110685 0.405208 0.111 Uiso 1 1 calc GR . . . .
H47C H 0.545132 1.034044 0.356116 0.111 Uiso 1 1 calc GR . . . .
C17 C -0.1140(12) 0.7628(8) 0.6839(9) 0.074(4) Uani 1 1 d . U . . .
H17A H -0.093936 0.707229 0.715159 0.111 Uiso 1 1 calc GR . . . .
H17B H -0.189293 0.764000 0.660006 0.111 Uiso 1 1 calc GR . . . .
H17C H -0.138080 0.815750 0.725983 0.111 Uiso 1 1 calc GR . . . .
C8 C 0.4932(15) 0.6931(8) -0.2153(8) 0.072(4) Uani 1 1 d . U . . .
H8A H 0.419608 0.664660 -0.206908 0.108 Uiso 1 1 calc GR . . . .
H8B H 0.576681 0.651744 -0.252546 0.108 Uiso 1 1 calc GR . . . .
H8C H 0.472786 0.749700 -0.244876 0.108 Uiso 1 1 calc GR . . . .
C3S C 0.000000 1.000000 0.000000 0.139(12) Uani 1 2 d S TU P . .
H3SA H -0.087167 0.999537 -0.008874 0.166 Uiso 0.5 1 calc R . . A -1
H3SB H 0.007286 0.963103 0.051862 0.166 Uiso 0.5 1 calc R . . A -1
C1S C 0.066(4) 0.861(3) -0.089(2) 0.074(9) Uani 0.5 1 d . U . B -1
H1SA H 0.134103 0.829276 -0.143609 0.111 Uiso 0.5 1 calc GR . . B -1
H1SB H -0.023081 0.873594 -0.098235 0.111 Uiso 0.5 1 calc GR . . B -1
H1SC H 0.069680 0.823492 -0.038450 0.111 Uiso 0.5 1 calc GR . . B -1
C5S C -0.117(4) 1.121(3) 0.122(3) 0.095(13) Uani 0.5 1 d . U . C -1
H5SA H -0.209148 1.136745 0.117948 0.143 Uiso 0.5 1 calc GR . . C -1
H5SB H -0.095963 1.174853 0.139703 0.143 Uiso 0.5 1 calc GR . . C -1
H5SC H -0.107464 1.075491 0.166434 0.143 Uiso 0.5 1 calc GR . . C -1
C2S C 0.093(4) 0.946(2) -0.072(3) 0.084(8) Uani 0.5 1 d . U . B -1
H2SA H 0.181814 0.932011 -0.060854 0.101 Uiso 0.5 1 calc R . . B -1
H2SB H 0.097528 0.980487 -0.125848 0.101 Uiso 0.5 1 calc R . . B -1
C4S C -0.021(4) 1.081(3) 0.032(2) 0.103(11) Uani 0.5 1 d . U . C -1
H4SA H -0.050111 1.121770 -0.013129 0.123 Uiso 0.5 1 calc R . . C -1
H4SB H 0.067603 1.088037 0.031732 0.123 Uiso 0.5 1 calc R . . C -1


_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 As2 2.9815(10) . ?
Th1 As3 2.8462(11) . ?
Th1 C29 2.828(9) . ?
Th1 C19 2.769(9) . ?
Th1 C23 2.778(9) . ?
Th1 C33 2.801(9) . ?
Th1 C21 2.842(10) . ?
Th1 C32 2.754(9) . ?
Th1 C31 2.780(9) . ?
Th1 C22 2.817(10) . ?
Th1 C30 2.798(9) . ?
Th1 C20 2.814(10) . ?
As2 Al4 2.463(3) . ?
As2 C1 1.975(9) . ?
As3 Al4 2.376(3) . ?
As3 C10 1.959(9) . ?
Al4 C43 2.243(10) . ?
Al4 C42 2.289(9) . ?
Al4 C41 2.324(10) . ?
Al4 C39 2.201(10) . ?
Al4 C40 2.288(9) . ?
C29 C33 1.423(12) . ?
C29 C34 1.493(13) . ?
C29 C30 1.393(14) . ?
C19 C23 1.397(14) . ?
C19 C20 1.387(15) . ?
C19 C24 1.492(15) . ?
C1 C6 1.402(13) . ?
C1 C2 1.400(13) . ?
C23 C22 1.383(15) . ?
C23 C28 1.503(15) . ?
C6 C5 1.387(13) . ?
C6 C9 1.483(14) . ?
C10 C15 1.379(13) . ?
C10 C11 1.389(13) . ?
C38 C33 1.487(13) . ?
C14 C15 1.392(14) . ?
C14 C13 1.344(15) . ?
C43 C42 1.414(15) . ?
C43 C39 1.425(14) . ?
C43 C48 1.493(15) . ?
C5 C4 1.376(15) . ?
C33 C32 1.402(13) . ?
C21 C22 1.373(16) . ?
C21 C20 1.408(15) . ?
C21 C26 1.515(17) . ?
C15 C18 1.502(14) . ?
C2 C3 1.405(14) . ?
C2 C7 1.477(14) . ?
C32 C37 1.501(13) . ?
C32 C31 1.421(14) . ?
C42 C41 1.403(14) . ?
C42 C47 1.496(14) . ?
C41 C40 1.391(14) . ?
C41 C46 1.506(15) . ?
C39 C40 1.400(14) . ?
C39 C44 1.501(15) . ?
C11 C12 1.370(14) . ?
C11 C16 1.489(14) . ?
C12 C13 1.384(15) . ?
C40 C45 1.486(14) . ?
C31 C30 1.384(14) . ?
C31 C36 1.513(14) . ?
C22 C27 1.561(15) . ?
C4 C3 1.376(15) . ?
C4 C8 1.487(15) . ?
C13 C17 1.500(15) . ?
C30 C35 1.492(14) . ?
C20 C25 1.504(15) . ?
C3S C2S 1.37(4) . ?
C3S C4S 1.28(5) . ?
C1S C2S 1.44(5) . ?
C5S C4S 1.51(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
As3 Th1 As2 77.61(3) . . ?
C29 Th1 As2 96.54(18) . . ?
C29 Th1 As3 90.36(19) . . ?
C29 Th1 C21 130.9(3) . . ?
C19 Th1 As2 86.1(2) . . ?
C19 Th1 As3 91.3(2) . . ?
C19 Th1 C29 177.1(3) . . ?
C19 Th1 C23 29.2(3) . . ?
C19 Th1 C33 148.9(3) . . ?
C19 Th1 C21 47.4(3) . . ?
C19 Th1 C31 130.1(3) . . ?
C19 Th1 C22 47.4(3) . . ?
C19 Th1 C30 149.9(3) . . ?
C19 Th1 C20 28.8(3) . . ?
C23 Th1 As2 115.2(2) . . ?
C23 Th1 As3 98.4(2) . . ?
C23 Th1 C29 148.1(3) . . ?
C23 Th1 C33 121.6(3) . . ?
C23 Th1 C21 47.1(3) . . ?
C23 Th1 C31 107.5(3) . . ?
C23 Th1 C22 28.6(3) . . ?
C23 Th1 C30 135.2(3) . . ?
C23 Th1 C20 47.5(3) . . ?
C33 Th1 As2 121.78(18) . . ?
C33 Th1 As3 82.57(19) . . ?
C33 Th1 C29 29.3(3) . . ?
C33 Th1 C21 131.5(3) . . ?
C33 Th1 C22 114.5(3) . . ?
C33 Th1 C20 160.0(3) . . ?
C21 Th1 As2 96.2(3) . . ?
C21 Th1 As3 138.7(2) . . ?
C32 Th1 As2 143.95(19) . . ?
C32 Th1 As3 105.7(2) . . ?
C32 Th1 C29 48.2(3) . . ?
C32 Th1 C19 129.0(3) . . ?
C32 Th1 C23 100.0(3) . . ?
C32 Th1 C33 29.2(3) . . ?
C32 Th1 C21 102.7(3) . . ?
C32 Th1 C31 29.7(3) . . ?
C32 Th1 C22 86.2(3) . . ?
C32 Th1 C30 48.5(3) . . ?
C32 Th1 C20 130.9(3) . . ?
C31 Th1 As2 123.8(2) . . ?
C31 Th1 As3 130.5(2) . . ?
C31 Th1 C29 47.3(3) . . ?
C31 Th1 C33 48.0(3) . . ?
C31 Th1 C21 87.0(3) . . ?
C31 Th1 C22 83.1(3) . . ?
C31 Th1 C30 28.7(3) . . ?
C31 Th1 C20 114.9(3) . . ?
C22 Th1 As2 121.4(2) . . ?
C22 Th1 As3 126.5(3) . . ?
C22 Th1 C29 129.9(3) . . ?
C22 Th1 C21 28.1(3) . . ?
C30 Th1 As2 97.7(2) . . ?
C30 Th1 As3 118.7(2) . . ?
C30 Th1 C29 28.7(3) . . ?
C30 Th1 C33 48.1(3) . . ?
C30 Th1 C21 102.5(3) . . ?
C30 Th1 C22 108.2(3) . . ?
C30 Th1 C20 123.9(3) . . ?
C20 Th1 As2 74.8(2) . . ?
C20 Th1 As3 113.7(2) . . ?
C20 Th1 C29 151.2(3) . . ?
C20 Th1 C21 28.8(3) . . ?
C20 Th1 C22 47.0(3) . . ?
Al4 As2 Th1 88.65(7) . . ?
C1 As2 Th1 112.8(2) . . ?
C1 As2 Al4 113.3(3) . . ?
Al4 As3 Th1 93.67(7) . . ?
C10 As3 Th1 141.7(2) . . ?
C10 As3 Al4 124.6(3) . . ?
As3 Al4 As2 98.03(10) . . ?
C43 Al4 As2 156.7(3) . . ?
C43 Al4 As3 103.2(3) . . ?
C43 Al4 C42 36.3(4) . . ?
C43 Al4 C41 59.8(4) . . ?
C43 Al4 C40 60.4(4) . . ?
C42 Al4 As2 123.1(3) . . ?
C42 Al4 As3 118.4(3) . . ?
C42 Al4 C41 35.4(4) . . ?
C41 Al4 As2 96.8(3) . . ?
C41 Al4 As3 152.9(3) . . ?
C39 Al4 As2 133.9(3) . . ?
C39 Al4 As3 120.6(3) . . ?
C39 Al4 C43 37.4(4) . . ?
C39 Al4 C42 61.1(4) . . ?
C39 Al4 C41 60.1(4) . . ?
C39 Al4 C40 36.3(4) . . ?
C40 Al4 As2 101.6(3) . . ?
C40 Al4 As3 156.7(3) . . ?
C40 Al4 C42 59.4(4) . . ?
C40 Al4 C41 35.1(4) . . ?
C33 C29 Th1 74.3(5) . . ?
C33 C29 C34 124.6(9) . . ?
C34 C29 Th1 125.7(6) . . ?
C30 C29 Th1 74.5(6) . . ?
C30 C29 C33 108.1(8) . . ?
C30 C29 C34 126.4(9) . . ?
C23 C19 Th1 75.8(5) . . ?
C23 C19 C24 128.0(11) . . ?
C20 C19 Th1 77.4(6) . . ?
C20 C19 C23 107.9(9) . . ?
C20 C19 C24 123.3(10) . . ?
C24 C19 Th1 120.9(7) . . ?
C6 C1 As2 126.2(7) . . ?
C2 C1 As2 115.1(7) . . ?
C2 C1 C6 118.7(9) . . ?
C19 C23 Th1 75.1(5) . . ?
C19 C23 C28 125.6(11) . . ?
C22 C23 Th1 77.3(6) . . ?
C22 C23 C19 107.7(10) . . ?
C22 C23 C28 126.7(11) . . ?
C28 C23 Th1 114.9(7) . . ?
C1 C6 C9 123.7(8) . . ?
C5 C6 C1 119.0(9) . . ?
C5 C6 C9 117.3(9) . . ?
C15 C10 As3 122.6(7) . . ?
C15 C10 C11 119.5(9) . . ?
C11 C10 As3 117.9(7) . . ?
C13 C14 C15 124.0(10) . . ?
C42 C43 Al4 73.6(6) . . ?
C42 C43 C39 107.1(9) . . ?
C42 C43 C48 126.6(11) . . ?
C39 C43 Al4 69.7(5) . . ?
C39 C43 C48 126.3(11) . . ?
C48 C43 Al4 122.7(7) . . ?
C4 C5 C6 123.4(10) . . ?
C29 C33 Th1 76.4(5) . . ?
C29 C33 C38 127.1(9) . . ?
C38 C33 Th1 121.8(6) . . ?
C32 C33 Th1 73.6(5) . . ?
C32 C33 C29 107.7(8) . . ?
C32 C33 C38 124.8(9) . . ?
C22 C21 Th1 74.9(6) . . ?
C22 C21 C20 107.5(10) . . ?
C22 C21 C26 127.1(13) . . ?
C20 C21 Th1 74.5(6) . . ?
C20 C21 C26 125.0(13) . . ?
C26 C21 Th1 122.4(8) . . ?
C10 C15 C14 117.9(9) . . ?
C10 C15 C18 123.0(9) . . ?
C14 C15 C18 119.1(9) . . ?
C1 C2 C3 119.6(9) . . ?
C1 C2 C7 121.9(9) . . ?
C3 C2 C7 118.4(9) . . ?
C33 C32 Th1 77.2(5) . . ?
C33 C32 C37 123.7(9) . . ?
C33 C32 C31 107.0(8) . . ?
C37 C32 Th1 118.2(6) . . ?
C31 C32 Th1 76.1(5) . . ?
C31 C32 C37 129.0(9) . . ?
C43 C42 Al4 70.1(5) . . ?
C43 C42 C47 124.0(11) . . ?
C41 C42 Al4 73.7(6) . . ?
C41 C42 C43 108.0(9) . . ?
C41 C42 C47 127.6(11) . . ?
C47 C42 Al4 127.6(7) . . ?
C42 C41 Al4 70.9(5) . . ?
C42 C41 C46 125.7(11) . . ?
C40 C41 Al4 71.1(6) . . ?
C40 C41 C42 108.5(10) . . ?
C40 C41 C46 125.7(11) . . ?
C46 C41 Al4 125.1(7) . . ?
C43 C39 Al4 72.9(5) . . ?
C43 C39 C44 122.8(10) . . ?
C40 C39 Al4 75.3(6) . . ?
C40 C39 C43 107.6(9) . . ?
C40 C39 C44 128.6(10) . . ?
C44 C39 Al4 126.0(7) . . ?
C10 C11 C16 123.7(9) . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 C16 116.6(9) . . ?
C11 C12 C13 122.0(10) . . ?
C41 C40 Al4 73.8(5) . . ?
C41 C40 C39 108.7(9) . . ?
C41 C40 C45 125.1(11) . . ?
C39 C40 Al4 68.4(5) . . ?
C39 C40 C45 126.2(10) . . ?
C45 C40 Al4 124.3(7) . . ?
C32 C31 Th1 74.1(5) . . ?
C32 C31 C36 124.8(10) . . ?
C30 C31 Th1 76.4(5) . . ?
C30 C31 C32 108.9(9) . . ?
C30 C31 C36 125.2(10) . . ?
C36 C31 Th1 124.9(7) . . ?
C23 C22 Th1 74.1(6) . . ?
C23 C22 C27 122.1(12) . . ?
C21 C22 Th1 77.0(6) . . ?
C21 C22 C23 109.2(10) . . ?
C21 C22 C27 126.8(12) . . ?
C27 C22 Th1 127.9(8) . . ?
C5 C4 C3 117.1(10) . . ?
C5 C4 C8 124.6(11) . . ?
C3 C4 C8 118.2(11) . . ?
C14 C13 C12 116.8(10) . . ?
C14 C13 C17 123.3(11) . . ?
C12 C13 C17 119.9(11) . . ?
C4 C3 C2 121.9(10) . . ?
C29 C30 Th1 76.9(5) . . ?
C29 C30 C35 124.5(10) . . ?
C31 C30 Th1 74.9(6) . . ?
C31 C30 C29 108.2(9) . . ?
C31 C30 C35 126.8(10) . . ?
C35 C30 Th1 121.5(7) . . ?
C19 C20 Th1 73.8(6) . . ?
C19 C20 C21 107.8(9) . . ?
C19 C20 C25 124.1(12) . . ?
C21 C20 Th1 76.7(6) . . ?
C21 C20 C25 126.6(12) . . ?
C25 C20 Th1 126.4(7) . . ?
C4S C3S C2S 134.9(19) . . ?
C3S C2S C1S 115(3) . . ?
C3S C4S C5S 124(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2501695'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H67 Al P2 U, 0.5(C5 H12)'
_chemical_formula_sum            'C50.50 H73 Al P2 U'
_chemical_formula_weight         1007.03
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      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                   10.5718(8)
_cell_length_b                   14.7969(11)
_cell_length_c                   15.6151(12)
_cell_angle_alpha                91.625(2)
_cell_angle_beta                 105.284(2)
_cell_angle_gamma                103.762(2)
_cell_volume                     2277.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9453
_reflns_number_total             10463
_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       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.210
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.110
_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     537
_refine_ls_number_reflns         10463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.132
_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)+(0.0388P)²+2.7692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5) C1S(0.5) H1SA(0.5)
 H1SB(0.5) H1SC(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 C3S(0.5) H3SA(0.5) H3SB(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C5(H5), C12(H12)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,
 H35C), C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C28(H28A,
 H28B,H28C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C),
  C8(H8A,H8B,H8C), C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C), C16(H16A,H16B,H16C), C44(H44A,H44B,H44C), C5S(H5SA,H5SB,H5SC), C1S(H1SA,
 H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.64471(2) 0.35997(2) 0.23588(2) 0.02074(4) Uani 1 1 d . . . . .
P1 P 0.42558(9) 0.23410(7) 0.12546(6) 0.0317(2) Uani 1 1 d . . . . .
P2 P 0.55190(11) 0.25112(7) 0.35303(6) 0.0337(2) Uani 1 1 d . . . . .
Al1 Al 0.40443(10) 0.14069(7) 0.24103(6) 0.02261(19) Uani 1 1 d . . . . .
C31 C 0.7909(3) 0.3285(3) 0.1222(2) 0.0281(7) Uani 1 1 d . . . . .
C33 C 0.9228(3) 0.3759(3) 0.2643(3) 0.0330(8) Uani 1 1 d . . . . .
C22 C 0.7230(4) 0.5484(2) 0.2760(2) 0.0304(7) Uani 1 1 d . . . . .
C32 C 0.8819(4) 0.4056(3) 0.1793(3) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.2451(3) 0.2118(2) -0.0441(2) 0.0251(7) Uani 1 1 d . . . . .
C29 C 0.8613(3) 0.2812(3) 0.2598(2) 0.0291(7) Uani 1 1 d . . . . .
C30 C 0.7802(3) 0.2505(2) 0.1717(2) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.5450(4) 0.2569(2) 0.4683(2) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.2627(3) 0.2327(2) 0.0468(2) 0.0229(6) Uani 1 1 d . . . . .
C20 C 0.4970(3) 0.4905(2) 0.2094(2) 0.0251(7) Uani 1 1 d . . . . .
C15 C 0.4245(4) 0.2565(2) 0.4895(2) 0.0281(7) Uani 1 1 d . . . . .
C21 C 0.6216(4) 0.5315(2) 0.1937(2) 0.0277(7) Uani 1 1 d . . . . .
C19 C 0.5204(4) 0.4803(2) 0.3014(2) 0.0263(7) Uani 1 1 d . . . . .
C25 C 0.3625(4) 0.4775(3) 0.1416(2) 0.0305(7) Uani 1 1 d . . . . .
H25A H 0.353516 0.430186 0.093630 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.356331 0.536850 0.116664 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.289647 0.456884 0.170054 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.6605(4) 0.5138(2) 0.3417(2) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.1241(4) 0.2134(2) -0.1054(2) 0.0293(7) Uani 1 1 d . . . . .
H3 H 0.113807 0.199305 -0.167000 0.035 Uiso 1 1 calc R . . . .
C4 C 0.0188(4) 0.2348(3) -0.0805(3) 0.0328(8) Uani 1 1 d . . . . .
C26 C 0.6370(4) 0.5611(3) 0.1054(3) 0.0368(8) Uani 1 1 d . . . . .
H26A H 0.727741 0.602207 0.113500 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.568604 0.594700 0.079636 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.624666 0.505734 0.065087 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.5406(4) 0.2762(3) 0.6476(2) 0.0337(8) Uani 1 1 d . . . . .
C40 C 0.4325(4) -0.0031(2) 0.2736(3) 0.0314(8) Uani 1 1 d . . . . .
C14 C 0.4255(4) 0.2665(3) 0.5783(2) 0.0317(8) Uani 1 1 d . . . . .
H14 H 0.342983 0.266614 0.591763 0.038 Uiso 1 1 calc R . . . .
C27 C 0.8631(4) 0.6117(3) 0.2956(3) 0.0449(10) Uani 1 1 d . . . . .
H27A H 0.928228 0.581682 0.332993 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.866397 0.670828 0.327022 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.886248 0.623903 0.239490 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.7247(4) 0.3284(3) 0.0249(3) 0.0413(10) Uani 1 1 d . . . . .
H35A H 0.692985 0.263990 -0.003244 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.790338 0.365034 -0.003091 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.647417 0.356110 0.017222 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.3344(4) 0.0158(3) 0.3120(2) 0.0331(8) Uani 1 1 d . . . . .
C5 C 0.0361(4) 0.2529(3) 0.0094(3) 0.0329(8) Uani 1 1 d . . . . .
H5 H -0.036189 0.266815 0.028178 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2518(4) 0.0088(3) 0.1609(2) 0.0342(8) Uani 1 1 d . . . . .
C11 C 0.6638(4) 0.2677(3) 0.5390(2) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.6581(4) 0.2765(3) 0.6260(2) 0.0335(8) Uani 1 1 d . . . . .
H12 H 0.739012 0.282955 0.672852 0.040 Uiso 1 1 calc R . . . .
C41 C 0.3797(4) -0.0090(2) 0.1801(3) 0.0325(8) Uani 1 1 d . . . . .
C7 C 0.3511(4) 0.1849(3) -0.0781(3) 0.0387(9) Uani 1 1 d . . . . .
H7A H 0.428428 0.239261 -0.070242 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.313617 0.162594 -0.141565 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.380995 0.134974 -0.044860 0.058 Uiso 1 1 calc GR . . . .
C34 C 0.7155(4) 0.1512(3) 0.1371(3) 0.0407(9) Uani 1 1 d . . . . .
H34A H 0.680699 0.117622 0.182688 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.782646 0.122612 0.122222 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.640516 0.147730 0.083479 0.061 Uiso 1 1 calc GR . . . .
C43 C 0.2239(4) 0.0260(3) 0.2429(3) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.1542(4) 0.2518(2) 0.0735(2) 0.0271(7) Uani 1 1 d . . . . .
C18 C 0.2907(4) 0.2430(3) 0.4210(3) 0.0378(9) Uani 1 1 d . . . . .
H18A H 0.302780 0.279868 0.371262 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.227165 0.263589 0.447964 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.254534 0.176688 0.398943 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.7286(5) 0.5215(3) 0.4398(3) 0.0434(10) Uani 1 1 d . . . . .
H28A H 0.689702 0.465001 0.464917 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.714604 0.576234 0.469209 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.825944 0.528206 0.449539 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.8969(4) 0.2168(3) 0.3300(3) 0.0429(10) Uani 1 1 d . . . . .
H38A H 0.935120 0.252854 0.388636 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.963679 0.186604 0.316973 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.815000 0.168934 0.330241 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.4168(4) 0.4581(3) 0.3515(3) 0.0370(8) Uani 1 1 d . . . . .
H24A H 0.333270 0.416491 0.312971 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.397752 0.516047 0.370262 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.451026 0.427179 0.404152 0.055 Uiso 1 1 calc GR . . . .
C45 C 0.5650(5) -0.0175(3) 0.3248(3) 0.0480(11) Uani 1 1 d . . . . .
H45A H 0.620874 -0.020913 0.284361 0.072 Uiso 1 1 calc GR . . . .
H45B H 0.549712 -0.075992 0.352979 0.072 Uiso 1 1 calc GR . . . .
H45C H 0.611610 0.034798 0.370920 0.072 Uiso 1 1 calc GR . . . .
C46 C 0.4428(5) -0.0354(3) 0.1123(3) 0.0518(12) Uani 1 1 d . . . . .
H46A H 0.432934 0.006270 0.064653 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.397959 -0.100085 0.087238 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.539290 -0.029690 0.140240 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.1617(5) 0.2681(3) 0.1701(3) 0.0396(9) Uani 1 1 d . . . . .
H9A H 0.146004 0.208010 0.195526 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.092446 0.299865 0.175754 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.251696 0.307151 0.202257 0.059 Uiso 1 1 calc GR . . . .
C37 C 1.0300(4) 0.4301(4) 0.3440(3) 0.0501(11) Uani 1 1 d . . . . .
H37A H 1.073857 0.490512 0.327307 0.075 Uiso 1 1 calc GR . . . .
H37B H 1.097798 0.394824 0.365375 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.988464 0.440538 0.391322 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.5375(5) 0.2832(3) 0.7428(3) 0.0462(10) Uani 1 1 d . . . . .
H17A H 0.457652 0.304087 0.746506 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.619755 0.328345 0.778517 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.533038 0.221857 0.765565 0.069 Uiso 1 1 calc GR . . . .
C8 C -0.1106(4) 0.2365(3) -0.1484(3) 0.0476(11) Uani 1 1 d . . . . .
H8A H -0.116967 0.301276 -0.153096 0.071 Uiso 1 1 calc GR . . . .
H8B H -0.187946 0.200409 -0.130001 0.071 Uiso 1 1 calc GR . . . .
H8C H -0.111586 0.208955 -0.206457 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.9480(5) 0.4925(3) 0.1451(4) 0.0521(12) Uani 1 1 d . . . . .
H36A H 0.878114 0.519778 0.109080 0.078 Uiso 1 1 calc GR . . . .
H36B H 1.003467 0.477118 0.108279 0.078 Uiso 1 1 calc GR . . . .
H36C H 1.005693 0.537606 0.195513 0.078 Uiso 1 1 calc GR . . . .
C48 C 0.0889(4) 0.0324(3) 0.2520(4) 0.0517(12) Uani 1 1 d . . . . .
H48A H 0.101718 0.070318 0.307627 0.077 Uiso 1 1 calc GR . . . .
H48B H 0.032928 -0.030439 0.253162 0.077 Uiso 1 1 calc GR . . . .
H48C H 0.043665 0.061631 0.201340 0.077 Uiso 1 1 calc GR . . . .
C47 C 0.1589(5) 0.0050(3) 0.0701(3) 0.0541(13) Uani 1 1 d . . . . .
H47A H 0.094435 0.042271 0.072322 0.081 Uiso 1 1 calc GR . . . .
H47B H 0.109257 -0.060041 0.048969 0.081 Uiso 1 1 calc GR . . . .
H47C H 0.211792 0.030158 0.029301 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.7964(4) 0.2682(4) 0.5213(3) 0.0468(10) Uani 1 1 d . . . . .
H16A H 0.787176 0.210316 0.485586 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.865929 0.272873 0.578120 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.822884 0.321922 0.488751 0.070 Uiso 1 1 calc GR . . . .
C44 C 0.3458(6) 0.0179(3) 0.4095(3) 0.0516(12) Uani 1 1 d . . . . .
H44A H 0.430011 0.062880 0.442739 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.346508 -0.044445 0.428969 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.268227 0.036516 0.420845 0.077 Uiso 1 1 calc GR . . . .
C5S C 0.8566(13) -0.1160(9) 0.3595(10) 0.064(3) Uani 0.5 1 d . . P A -1
H5SA H 0.857930 -0.065977 0.319665 0.096 Uiso 0.5 1 calc GR . P A -1
H5SB H 0.769804 -0.131319 0.374106 0.096 Uiso 0.5 1 calc GR . P A -1
H5SC H 0.868015 -0.171552 0.329781 0.096 Uiso 0.5 1 calc GR . P A -1
C1S C 1.0831(17) 0.1374(12) 0.6070(11) 0.072(4) Uani 0.5 1 d . . P A -1
H1SA H 1.079829 0.182593 0.562351 0.108 Uiso 0.5 1 calc GR . P A -1
H1SB H 1.163064 0.161653 0.657923 0.108 Uiso 0.5 1 calc GR . P A -1
H1SC H 1.001051 0.127214 0.627292 0.108 Uiso 0.5 1 calc GR . P A -1
C4S C 0.9677(14) -0.0847(11) 0.4418(11) 0.068(3) Uani 0.5 1 d . . P A -1
H4SA H 1.054463 -0.084596 0.428741 0.082 Uiso 0.5 1 calc R . P A -1
H4SB H 0.954947 -0.130051 0.486122 0.082 Uiso 0.5 1 calc R . P A -1
C2S C 1.0913(14) 0.0462(12) 0.5664(8) 0.069(4) Uani 0.5 1 d . . P A -1
H2SA H 1.086344 -0.001157 0.609690 0.083 Uiso 0.5 1 calc R . P A -1
H2SB H 1.179265 0.054809 0.552421 0.083 Uiso 0.5 1 calc R . P A -1
C3S C 0.9771(11) 0.0122(10) 0.4823(8) 0.055(3) Uani 0.5 1 d . . P A -1
H3SA H 0.988569 0.057129 0.437439 0.066 Uiso 0.5 1 calc R . P A -1
H3SB H 0.890420 0.011641 0.495566 0.066 Uiso 0.5 1 calc R . P A -1


_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 P1 2.7327(9) . ?
U1 P2 2.6952(9) . ?
U1 C31 2.738(3) . ?
U1 C33 2.806(3) . ?
U1 C22 2.716(3) . ?
U1 C32 2.815(3) . ?
U1 C29 2.754(3) . ?
U1 C30 2.728(3) . ?
U1 C20 2.735(3) . ?
U1 C21 2.691(3) . ?
U1 C19 2.768(3) . ?
U1 C23 2.720(3) . ?
P1 Al1 2.3290(13) . ?
P1 C1 1.828(3) . ?
P2 Al1 2.3124(13) . ?
P2 C10 1.822(3) . ?
Al1 C40 2.270(4) . ?
Al1 C39 2.256(4) . ?
Al1 C42 2.297(4) . ?
Al1 C41 2.314(4) . ?
Al1 C43 2.240(4) . ?
C31 C32 1.410(5) . ?
C31 C30 1.406(5) . ?
C31 C35 1.496(5) . ?
C33 C32 1.400(5) . ?
C33 C29 1.389(6) . ?
C33 C37 1.498(5) . ?
C22 C21 1.411(5) . ?
C22 C23 1.406(5) . ?
C22 C27 1.500(5) . ?
C32 C36 1.495(5) . ?
C2 C1 1.397(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.487(5) . ?
C29 C30 1.410(5) . ?
C29 C38 1.505(5) . ?
C30 C34 1.484(5) . ?
C10 C15 1.396(5) . ?
C10 C11 1.409(5) . ?
C1 C6 1.403(5) . ?
C20 C21 1.401(5) . ?
C20 C19 1.412(5) . ?
C20 C25 1.498(5) . ?
C15 C14 1.388(5) . ?
C15 C18 1.497(5) . ?
C21 C26 1.497(5) . ?
C19 C23 1.406(5) . ?
C19 C24 1.488(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 C28 1.500(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C4 C5 1.377(6) . ?
C4 C8 1.500(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 C14 1.374(5) . ?
C13 C12 1.369(6) . ?
C13 C17 1.495(5) . ?
C40 C39 1.404(5) . ?
C40 C41 1.410(5) . ?
C40 C45 1.486(5) . ?
C14 H14 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 C43 1.408(5) . ?
C39 C44 1.495(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C42 C41 1.396(6) . ?
C42 C43 1.417(6) . ?
C42 C47 1.487(5) . ?
C11 C12 1.380(5) . ?
C11 C16 1.496(5) . ?
C12 H12 0.9500 . ?
C41 C46 1.480(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 C48 1.496(6) . ?
C6 C9 1.499(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C4S 1.47(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.51(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C3S 1.52(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.51(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 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
P1 U1 C31 87.88(8) . . ?
P1 U1 C33 130.12(8) . . ?
P1 U1 C32 116.86(8) . . ?
P1 U1 C29 106.78(8) . . ?
P1 U1 C20 88.34(7) . . ?
P1 U1 C19 101.19(8) . . ?
P2 U1 P1 78.37(3) . . ?
P2 U1 C31 130.49(8) . . ?
P2 U1 C33 109.85(9) . . ?
P2 U1 C22 118.92(8) . . ?
P2 U1 C32 137.13(8) . . ?
P2 U1 C29 90.09(8) . . ?
P2 U1 C30 100.74(8) . . ?
P2 U1 C20 105.39(8) . . ?
P2 U1 C19 81.84(8) . . ?
P2 U1 C23 89.28(9) . . ?
C31 U1 C33 48.42(11) . . ?
C31 U1 C32 29.39(11) . . ?
C31 U1 C29 48.80(10) . . ?
C31 U1 C19 147.67(10) . . ?
C33 U1 C32 28.86(11) . . ?
C22 U1 P1 136.21(8) . . ?
C22 U1 C31 103.87(11) . . ?
C22 U1 C33 84.34(11) . . ?
C22 U1 C32 79.10(11) . . ?
C22 U1 C29 112.63(11) . . ?
C22 U1 C30 127.37(11) . . ?
C22 U1 C20 49.40(10) . . ?
C22 U1 C19 49.15(11) . . ?
C22 U1 C23 29.97(11) . . ?
C29 U1 C33 28.92(11) . . ?
C29 U1 C32 47.84(11) . . ?
C29 U1 C19 148.65(10) . . ?
C30 U1 P1 81.71(7) . . ?
C30 U1 C31 29.81(10) . . ?
C30 U1 C33 48.51(10) . . ?
C30 U1 C32 48.46(11) . . ?
C30 U1 C29 29.81(10) . . ?
C30 U1 C20 149.50(10) . . ?
C30 U1 C19 176.51(10) . . ?
C20 U1 C31 121.66(10) . . ?
C20 U1 C33 131.65(11) . . ?
C20 U1 C32 114.41(10) . . ?
C20 U1 C29 160.43(11) . . ?
C20 U1 C19 29.72(10) . . ?
C21 U1 P1 107.09(8) . . ?
C21 U1 P2 131.10(8) . . ?
C21 U1 C31 98.41(11) . . ?
C21 U1 C33 102.71(11) . . ?
C21 U1 C22 30.24(10) . . ?
C21 U1 C32 84.98(11) . . ?
C21 U1 C29 130.79(11) . . ?
C21 U1 C30 128.14(11) . . ?
C21 U1 C20 29.90(10) . . ?
C21 U1 C19 49.26(10) . . ?
C21 U1 C23 49.63(11) . . ?
C19 U1 C33 128.45(11) . . ?
C19 U1 C32 128.08(11) . . ?
C23 U1 P1 130.86(8) . . ?
C23 U1 C31 132.28(12) . . ?
C23 U1 C33 98.90(11) . . ?
C23 U1 C32 104.50(12) . . ?
C23 U1 C29 120.77(11) . . ?
C23 U1 C30 147.40(11) . . ?
C23 U1 C20 49.25(10) . . ?
C23 U1 C19 29.67(11) . . ?
Al1 P1 U1 91.33(4) . . ?
C1 P1 U1 139.05(11) . . ?
C1 P1 Al1 113.13(11) . . ?
Al1 P2 U1 92.65(4) . . ?
C10 P2 U1 140.67(12) . . ?
C10 P2 Al1 124.37(12) . . ?
P2 Al1 P1 95.27(5) . . ?
P2 Al1 C41 140.06(11) . . ?
C40 Al1 P1 135.83(11) . . ?
C40 Al1 P2 109.07(10) . . ?
C40 Al1 C42 59.78(13) . . ?
C40 Al1 C41 35.81(13) . . ?
C39 Al1 P1 159.89(11) . . ?
C39 Al1 P2 104.84(11) . . ?
C39 Al1 C40 36.14(14) . . ?
C39 Al1 C42 60.10(13) . . ?
C39 Al1 C41 59.63(14) . . ?
C42 Al1 P1 99.79(10) . . ?
C42 Al1 P2 164.92(11) . . ?
C42 Al1 C41 35.24(14) . . ?
C41 Al1 P1 104.45(10) . . ?
C43 Al1 P1 126.52(11) . . ?
C43 Al1 P2 130.70(12) . . ?
C43 Al1 C40 60.64(14) . . ?
C43 Al1 C39 36.49(14) . . ?
C43 Al1 C42 36.37(14) . . ?
C43 Al1 C41 59.88(14) . . ?
C32 C31 U1 78.3(2) . . ?
C32 C31 C35 126.0(4) . . ?
C30 C31 U1 74.73(19) . . ?
C30 C31 C32 107.8(3) . . ?
C30 C31 C35 126.0(4) . . ?
C35 C31 U1 116.3(2) . . ?
C32 C33 U1 75.9(2) . . ?
C32 C33 C37 127.3(4) . . ?
C29 C33 U1 73.48(19) . . ?
C29 C33 C32 108.1(3) . . ?
C29 C33 C37 123.9(4) . . ?
C37 C33 U1 123.7(3) . . ?
C21 C22 U1 73.89(19) . . ?
C21 C22 C27 126.6(4) . . ?
C23 C22 U1 75.1(2) . . ?
C23 C22 C21 107.5(3) . . ?
C23 C22 C27 124.3(3) . . ?
C27 C22 U1 128.0(3) . . ?
C31 C32 U1 72.28(19) . . ?
C31 C32 C36 122.6(4) . . ?
C33 C32 U1 75.2(2) . . ?
C33 C32 C31 108.0(3) . . ?
C33 C32 C36 127.3(4) . . ?
C36 C32 U1 131.2(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 118.0(3) . . ?
C33 C29 U1 77.6(2) . . ?
C33 C29 C30 108.7(3) . . ?
C33 C29 C38 126.0(4) . . ?
C30 C29 U1 74.08(18) . . ?
C30 C29 C38 124.1(4) . . ?
C38 C29 U1 124.6(2) . . ?
C31 C30 U1 75.46(19) . . ?
C31 C30 C29 107.3(3) . . ?
C31 C30 C34 127.4(3) . . ?
C29 C30 U1 76.11(19) . . ?
C29 C30 C34 124.6(3) . . ?
C34 C30 U1 121.9(2) . . ?
C15 C10 P2 121.4(3) . . ?
C15 C10 C11 118.1(3) . . ?
C11 C10 P2 120.4(3) . . ?
C2 C1 P1 118.7(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 122.9(3) . . ?
C21 C20 U1 73.31(19) . . ?
C21 C20 C19 108.1(3) . . ?
C21 C20 C25 124.0(3) . . ?
C19 C20 U1 76.42(19) . . ?
C19 C20 C25 127.0(3) . . ?
C25 C20 U1 124.7(2) . . ?
C10 C15 C18 123.5(3) . . ?
C14 C15 C10 119.4(3) . . ?
C14 C15 C18 117.1(3) . . ?
C22 C21 U1 75.9(2) . . ?
C22 C21 C26 127.4(3) . . ?
C20 C21 U1 76.80(19) . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 C26 124.0(3) . . ?
C26 C21 U1 119.0(2) . . ?
C20 C19 U1 73.86(19) . . ?
C20 C19 C24 127.0(3) . . ?
C23 C19 U1 73.26(19) . . ?
C23 C19 C20 107.6(3) . . ?
C23 C19 C24 124.3(3) . . ?
C24 C19 U1 128.3(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 U1 74.9(2) . . ?
C22 C23 C19 108.5(3) . . ?
C22 C23 C28 125.8(4) . . ?
C19 C23 U1 77.1(2) . . ?
C19 C23 C28 125.3(4) . . ?
C28 C23 U1 119.9(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C8 121.2(4) . . ?
C5 C4 C8 121.5(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 C17 121.6(4) . . ?
C12 C13 C14 117.1(3) . . ?
C12 C13 C17 121.2(4) . . ?
C39 C40 Al1 71.4(2) . . ?
C39 C40 C41 107.8(3) . . ?
C39 C40 C45 124.5(4) . . ?
C41 C40 Al1 73.8(2) . . ?
C41 C40 C45 127.7(4) . . ?
C45 C40 Al1 122.3(3) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 H14 118.6 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 Al1 72.5(2) . . ?
C40 C39 C43 108.2(3) . . ?
C40 C39 C44 124.3(4) . . ?
C43 C39 Al1 71.1(2) . . ?
C43 C39 C44 127.4(4) . . ?
C44 C39 Al1 125.2(3) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(3) . . ?
C6 C5 H5 118.6 . . ?
C41 C42 Al1 73.0(2) . . ?
C41 C42 C43 107.9(3) . . ?
C41 C42 C47 125.6(4) . . ?
C43 C42 Al1 69.6(2) . . ?
C43 C42 C47 126.4(4) . . ?
C47 C42 Al1 125.5(3) . . ?
C10 C11 C16 121.0(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C16 119.2(3) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C40 C41 Al1 70.4(2) . . ?
C40 C41 C46 126.8(4) . . ?
C42 C41 Al1 71.7(2) . . ?
C42 C41 C40 108.4(3) . . ?
C42 C41 C46 124.6(4) . . ?
C46 C41 Al1 126.6(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C43 Al1 72.4(2) . . ?
C39 C43 C42 107.7(3) . . ?
C39 C43 C48 126.2(4) . . ?
C42 C43 Al1 74.0(2) . . ?
C42 C43 C48 124.8(4) . . ?
C48 C43 Al1 129.3(3) . . ?
C1 C6 C9 121.5(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C9 119.2(3) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C5S C4S H4SA 108.9 . . ?
C5S C4S H4SB 108.9 . . ?
C5S C4S C3S 113.5(12) . . ?
H4SA C4S H4SB 107.7 . . ?
C3S C4S H4SA 108.9 . . ?
C3S C4S H4SB 108.9 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S C3S 110.7(13) . . ?
H2SA C2S H2SB 108.1 . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
C4S C3S H3SA 108.6 . . ?
C4S C3S H3SB 108.6 . . ?
C2S C3S C4S 114.5(9) . . ?
C2S C3S H3SA 108.6 . . ?
C2S C3S H3SB 108.6 . . ?
H3SA C3S H3SB 107.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 2501698'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H44 N2 Th'
_chemical_formula_sum            'C33 H44 N2 Th'
_chemical_formula_weight         700.74
_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'
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                   9.5196(5)
_cell_length_b                   11.1473(6)
_cell_length_c                   15.1216(8)
_cell_angle_alpha                82.637(2)
_cell_angle_beta                 71.7644(19)
_cell_angle_gamma                78.2949(19)
_cell_volume                     1488.78(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.3794
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7002
_reflns_number_total             7714
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    ?
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0004P)²+3.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.17457(2) 0.78213(2) 0.23035(2) 0.02182(3) Uani 1 1 d . . . . .
N1 N 0.2465(3) 0.5744(2) 0.27396(18) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.2151(3) 0.5557(3) 0.1907(2) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.0821(4) 0.9645(3) 0.3611(3) 0.0392(9) Uani 1 1 d . . . . .
C2 C 0.1138(4) 0.8531(3) 0.4139(2) 0.0335(7) Uani 1 1 d . . . . .
C3 C 0.0030(4) 0.7833(3) 0.4210(2) 0.0305(7) Uani 1 1 d . . . . .
C4 C -0.0954(4) 0.8493(3) 0.3720(2) 0.0342(8) Uani 1 1 d . . . . .
C5 C -0.0464(4) 0.9612(3) 0.3342(2) 0.0400(9) Uani 1 1 d . . . . .
C6 C 0.1543(6) 1.0752(4) 0.3546(4) 0.0791(19) Uani 1 1 d . . . . .
H6A H 0.263733 1.051865 0.331217 0.119 Uiso 1 1 calc R U . . .
H6B H 0.126743 1.106460 0.416511 0.119 Uiso 1 1 calc R U . . .
H6C H 0.119442 1.139325 0.311694 0.119 Uiso 1 1 calc R U . . .
C7 C 0.2292(5) 0.8259(5) 0.4657(3) 0.0566(12) Uani 1 1 d . . . . .
H7A H 0.212769 0.752894 0.508667 0.085 Uiso 1 1 calc R U . . .
H7B H 0.220244 0.896098 0.501225 0.085 Uiso 1 1 calc R U . . .
H7C H 0.329794 0.810835 0.421102 0.085 Uiso 1 1 calc R U . . .
C8 C -0.0190(5) 0.6662(3) 0.4812(3) 0.0486(10) Uani 1 1 d . . . . .
H8A H -0.100956 0.633839 0.471381 0.073 Uiso 1 1 calc R U . . .
H8B H -0.044052 0.682640 0.546940 0.073 Uiso 1 1 calc R U . . .
H8C H 0.073722 0.605661 0.464351 0.073 Uiso 1 1 calc R U . . .
C9 C -0.2393(5) 0.8136(5) 0.3717(3) 0.0652(14) Uani 1 1 d . . . . .
H9A H -0.276193 0.863707 0.322692 0.098 Uiso 1 1 calc R U . . .
H9B H -0.314511 0.827220 0.432442 0.098 Uiso 1 1 calc R U . . .
H9C H -0.220969 0.726649 0.359587 0.098 Uiso 1 1 calc R U . . .
C10 C -0.1227(6) 1.0626(4) 0.2802(3) 0.0737(17) Uani 1 1 d . . . . .
H10A H -0.050210 1.083481 0.220854 0.111 Uiso 1 1 calc R U . . .
H10B H -0.161507 1.135107 0.316738 0.111 Uiso 1 1 calc R U . . .
H10C H -0.205900 1.035064 0.268039 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4455(4) 0.8654(3) 0.1529(2) 0.0329(7) Uani 1 1 d . . . . .
C12 C 0.3489(4) 0.9511(3) 0.1132(3) 0.0385(8) Uani 1 1 d . . . . .
C13 C 0.3100(4) 0.8905(4) 0.0502(3) 0.0435(10) Uani 1 1 d . . . . .
C14 C 0.3855(4) 0.7681(4) 0.0501(2) 0.0387(8) Uani 1 1 d . . . . .
C15 C 0.4692(4) 0.7526(3) 0.1134(2) 0.0342(8) Uani 1 1 d . . . . .
C16 C 0.5261(5) 0.8852(5) 0.2201(3) 0.0590(12) Uani 1 1 d . . . . .
H16A H 0.498192 0.971134 0.235932 0.088 Uiso 1 1 calc R U . . .
H16B H 0.634810 0.865948 0.190943 0.088 Uiso 1 1 calc R U . . .
H16C H 0.497437 0.831541 0.276994 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3147(5) 1.0884(4) 0.1218(4) 0.0686(15) Uani 1 1 d . . . . .
H17A H 0.205680 1.115818 0.141849 0.103 Uiso 1 1 calc R U . . .
H17B H 0.358390 1.130164 0.061196 0.103 Uiso 1 1 calc R U . . .
H17C H 0.357832 1.108226 0.167978 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2197(6) 0.9531(6) -0.0131(4) 0.092(2) Uani 1 1 d . . . . .
H18A H 0.282289 0.999232 -0.064824 0.138 Uiso 1 1 calc R U . . .
H18B H 0.132942 1.009514 0.021950 0.138 Uiso 1 1 calc R U . . .
H18C H 0.184928 0.891371 -0.037969 0.138 Uiso 1 1 calc R U . . .
H2 H 0.304(7) 0.524(5) 0.141(4) 0.110 Uiso 1 1 d . U . . .
C19 C 0.3864(7) 0.6780(5) -0.0163(3) 0.0759(17) Uani 1 1 d . . . . .
H19A H 0.451293 0.600421 -0.006206 0.114 Uiso 1 1 calc R U . . .
H19B H 0.424578 0.711535 -0.080683 0.114 Uiso 1 1 calc R U . . .
H19C H 0.284041 0.663269 -0.005203 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5781(5) 0.6396(4) 0.1310(3) 0.0595(12) Uani 1 1 d . . . . .
H20A H 0.567774 0.626809 0.197958 0.089 Uiso 1 1 calc R U . . .
H20B H 0.680996 0.651032 0.096623 0.089 Uiso 1 1 calc R U . . .
H20C H 0.556241 0.567810 0.109943 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3277(3) 0.4736(3) 0.3113(2) 0.0263(6) Uani 1 1 d . . . . .
C22 C 0.3665(4) 0.3560(3) 0.2779(3) 0.0337(7) Uani 1 1 d . . . . .
H22 H 0.334373 0.340728 0.227568 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4519(4) 0.2615(3) 0.3181(3) 0.0401(8) Uani 1 1 d . . . . .
H23 H 0.479236 0.182923 0.293585 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4972(4) 0.2791(3) 0.3918(3) 0.0398(8) Uani 1 1 d . . . . .
H24 H 0.555373 0.213720 0.418609 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4573(4) 0.3929(4) 0.4267(3) 0.0416(9) Uani 1 1 d . . . . .
H25 H 0.486257 0.405629 0.478967 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3753(4) 0.4896(3) 0.3869(3) 0.0372(8) Uani 1 1 d . . . . .
H26 H 0.351142 0.568030 0.411355 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0946(4) 0.4925(3) 0.1973(3) 0.0359(8) Uani 1 1 d . . . . .
C28 C 0.0913(6) 0.4463(4) 0.1169(3) 0.0538(11) Uani 1 1 d . . . . .
H28 H 0.171464 0.451416 0.060953 0.065 Uiso 1 1 calc R U . . .
C29 C -0.0290(7) 0.3928(4) 0.1185(4) 0.0675(15) Uani 1 1 d . . . . .
H29 H -0.030833 0.360007 0.064037 0.081 Uiso 1 1 calc R U . . .
C30 C -0.1450(6) 0.3875(4) 0.1991(4) 0.0661(15) Uani 1 1 d . . . . .
H30 H -0.229195 0.353512 0.199817 0.079 Uiso 1 1 calc R U . . .
C31 C -0.1403(5) 0.4312(4) 0.2786(4) 0.0629(13) Uani 1 1 d . . . . .
H31 H -0.220050 0.425393 0.334667 0.075 Uiso 1 1 calc R U . . .
C32 C -0.0201(5) 0.4835(4) 0.2776(3) 0.0463(9) Uani 1 1 d . . . . .
H32 H -0.017276 0.513241 0.333007 0.056 Uiso 1 1 calc R U . . .
C33 C -0.0158(4) 0.7912(3) 0.1470(3) 0.0376(8) Uani 1 1 d . . . . .
H33A H 0.033356 0.757470 0.085915 0.056 Uiso 1 1 calc R U . . .
H33B H -0.063210 0.876755 0.138404 0.056 Uiso 1 1 calc R U . . .
H33C H -0.092449 0.742934 0.183855 0.056 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 N1 2.348(3) . ?
Th1 N2 2.594(3) . ?
Th1 C1 2.834(3) . ?
Th1 C2 2.835(3) . ?
Th1 C3 2.835(3) . ?
Th1 C4 2.818(3) . ?
Th1 C5 2.812(3) . ?
Th1 C11 2.773(3) . ?
Th1 C12 2.831(3) . ?
Th1 C14 2.836(3) . ?
Th1 C15 2.788(3) . ?
Th1 C33 2.491(3) . ?
N1 N2 1.430(4) . ?
N1 C21 1.392(4) . ?
N2 C27 1.436(4) . ?
C1 C2 1.420(5) . ?
C1 C5 1.413(6) . ?
C1 C6 1.508(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.502(5) . ?
C3 C4 1.408(5) . ?
C3 C8 1.504(5) . ?
C4 C5 1.409(5) . ?
C4 C9 1.504(5) . ?
C5 C10 1.507(5) . ?
C11 C12 1.400(5) . ?
C11 C15 1.407(5) . ?
C11 C16 1.512(5) . ?
C12 C13 1.410(6) . ?
C12 C17 1.512(5) . ?
C13 C14 1.408(6) . ?
C13 C18 1.498(6) . ?
C14 C15 1.401(5) . ?
C14 C19 1.505(5) . ?
C15 C20 1.513(5) . ?
C21 C22 1.402(4) . ?
C21 C26 1.398(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.364(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.385(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.364(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.368(8) . ?
C30 C31 1.370(7) . ?
C31 C32 1.381(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Th1 N2 33.16(8) . . ?
N1 Th1 C1 121.58(10) . . ?
N1 Th1 C2 92.57(10) . . ?
N1 Th1 C3 81.81(9) . . ?
N1 Th1 C4 102.34(10) . . ?
N1 Th1 C5 129.01(10) . . ?
N1 Th1 C11 103.59(10) . . ?
N1 Th1 C12 129.90(10) . . ?
N1 Th1 C14 93.43(11) . . ?
N1 Th1 C15 82.53(10) . . ?
N1 Th1 C33 106.91(11) . . ?
N2 Th1 C1 151.16(10) . . ?
N2 Th1 C2 123.33(10) . . ?
N2 Th1 C3 104.44(9) . . ?
N2 Th1 C4 112.55(10) . . ?
N2 Th1 C5 140.59(11) . . ?
N2 Th1 C11 107.89(10) . . ?
N2 Th1 C12 121.64(10) . . ?
N2 Th1 C14 74.61(10) . . ?
N2 Th1 C15 79.07(10) . . ?
C1 Th1 C2 29.02(11) . . ?
C1 Th1 C3 47.40(10) . . ?
C1 Th1 C14 131.98(10) . . ?
C2 Th1 C14 145.26(10) . . ?
C3 Th1 C2 28.66(10) . . ?
C3 Th1 C14 171.08(11) . . ?
C4 Th1 C1 47.51(11) . . ?
C4 Th1 C2 47.57(10) . . ?
C4 Th1 C3 28.85(10) . . ?
C4 Th1 C12 124.29(11) . . ?
C4 Th1 C14 159.73(11) . . ?
C5 Th1 C1 28.99(12) . . ?
C5 Th1 C2 47.93(10) . . ?
C5 Th1 C3 47.72(10) . . ?
C5 Th1 C4 28.99(11) . . ?
C5 Th1 C12 95.31(11) . . ?
C5 Th1 C14 137.55(11) . . ?
C11 Th1 C1 89.66(10) . . ?
C11 Th1 C2 97.62(10) . . ?
C11 Th1 C3 125.94(10) . . ?
C11 Th1 C4 137.09(11) . . ?
C11 Th1 C5 111.36(11) . . ?
C11 Th1 C12 28.92(11) . . ?
C11 Th1 C14 47.77(10) . . ?
C11 Th1 C15 29.32(10) . . ?
C12 Th1 C1 84.65(11) . . ?
C12 Th1 C2 105.09(11) . . ?
C12 Th1 C3 131.50(10) . . ?
C12 Th1 C14 47.46(11) . . ?
C15 Th1 C1 118.26(11) . . ?
C15 Th1 C2 119.11(11) . . ?
C15 Th1 C3 142.37(10) . . ?
C15 Th1 C4 165.44(11) . . ?
C15 Th1 C5 140.33(11) . . ?
C15 Th1 C12 47.79(10) . . ?
C15 Th1 C14 28.83(11) . . ?
C33 Th1 N2 78.18(11) . . ?
C33 Th1 C1 111.03(12) . . ?
C33 Th1 C2 125.59(11) . . ?
C33 Th1 C3 103.65(11) . . ?
C33 Th1 C4 78.41(11) . . ?
C33 Th1 C5 82.67(12) . . ?
C33 Th1 C11 124.47(11) . . ?
C33 Th1 C12 99.97(12) . . ?
C33 Th1 C14 84.92(12) . . ?
C33 Th1 C15 113.60(12) . . ?
N2 N1 Th1 82.90(16) . . ?
C21 N1 Th1 156.7(2) . . ?
C21 N1 N2 115.7(2) . . ?
N1 N2 Th1 63.94(15) . . ?
N1 N2 C27 119.5(3) . . ?
C27 N2 Th1 123.5(2) . . ?
C2 C1 Th1 75.54(18) . . ?
C2 C1 C6 124.0(4) . . ?
C5 C1 Th1 74.6(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 126.6(4) . . ?
C6 C1 Th1 126.0(2) . . ?
C1 C2 Th1 75.45(19) . . ?
C1 C2 C7 125.3(4) . . ?
C3 C2 Th1 75.66(18) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C7 126.4(4) . . ?
C7 C2 Th1 122.6(2) . . ?
C2 C3 Th1 75.67(18) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 C8 125.7(3) . . ?
C4 C3 Th1 74.89(18) . . ?
C4 C3 C8 125.5(3) . . ?
C8 C3 Th1 121.7(2) . . ?
C3 C4 Th1 76.26(18) . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 C9 125.2(4) . . ?
C5 C4 Th1 75.28(19) . . ?
C5 C4 C9 126.0(4) . . ?
C9 C4 Th1 121.1(3) . . ?
C1 C5 Th1 76.37(19) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 Th1 75.73(19) . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 C10 126.3(4) . . ?
C10 C5 Th1 117.0(3) . . ?
C12 C11 Th1 77.85(19) . . ?
C12 C11 C15 108.3(3) . . ?
C12 C11 C16 128.7(4) . . ?
C15 C11 Th1 75.93(19) . . ?
C15 C11 C16 122.7(4) . . ?
C16 C11 Th1 116.6(2) . . ?
C11 C12 Th1 73.23(19) . . ?
C11 C12 C13 107.6(3) . . ?
C11 C12 C17 126.5(4) . . ?
C13 C12 Th1 76.44(19) . . ?
C13 C12 C17 125.0(4) . . ?
C17 C12 Th1 124.7(2) . . ?
C12 C13 Th1 74.83(19) . . ?
C12 C13 C18 124.3(5) . . ?
C14 C13 Th1 75.07(19) . . ?
C14 C13 C12 108.1(3) . . ?
C14 C13 C18 127.2(5) . . ?
C18 C13 Th1 122.1(3) . . ?
C13 C14 Th1 76.3(2) . . ?
C13 C14 C19 123.9(4) . . ?
C15 C14 Th1 73.66(19) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 127.8(4) . . ?
C19 C14 Th1 121.6(3) . . ?
C11 C15 Th1 74.75(18) . . ?
C11 C15 C20 124.7(4) . . ?
C14 C15 Th1 77.51(19) . . ?
C14 C15 C11 108.0(3) . . ?
C14 C15 C20 127.0(4) . . ?
C20 C15 Th1 118.3(2) . . ?
N1 C21 C22 124.5(3) . . ?
N1 C21 C26 118.4(3) . . ?
C26 C21 C22 117.1(3) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 121.5(3) . . ?
C23 C24 C25 118.8(3) . . ?
C24 C25 C26 121.1(4) . . ?
C25 C26 C21 121.1(3) . . ?
C28 C27 N2 118.1(4) . . ?
C32 C27 N2 122.2(3) . . ?
C32 C27 C28 119.6(4) . . ?
C29 C28 C27 119.9(5) . . ?
C30 C29 C28 119.7(4) . . ?
C29 C30 C31 120.3(4) . . ?
C30 C31 C32 120.3(5) . . ?
C27 C32 C31 120.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_7a                  
;
PROBLEM: Check Calcd Resid. Dens.  2.23Ang From C26             2.55 eA-3  
RESPONSE: Likely caused by packing faults due to translation in the b*
direction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2501696'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H51 Al N2 U'
_chemical_formula_sum            'C38 H51 Al N2 U'
_chemical_formula_weight         800.81

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'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.062(3)
_cell_length_b                   13.198(3)
_cell_length_c                   20.188(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3480.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.21

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    4.716
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68318
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         29.066
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4630
_reflns_number_gt                3231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0022P)²+18.1507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4630
_refine_ls_number_parameters     201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.42934(2) 0.750000 0.02478(7) Uani 1 2 d S T P . .
Al1 Al 0.500000 0.66212(15) 0.750000 0.0380(5) Uani 1 2 d S T P . .
H1 H 0.641(7) 0.570(9) 0.746(4) 0.046 Uiso 0.5 1 d D U P . .
N1 N 0.5914(4) 0.5650(4) 0.7101(2) 0.0436(13) Uani 1 1 d D . . . .
C1 C 0.6485(4) 0.3052(4) 0.8018(2) 0.0273(10) Uani 1 1 d . . . . .
C2 C 0.5574(4) 0.2701(4) 0.8319(2) 0.0278(10) Uani 1 1 d . . . . .
C3 C 0.5214(3) 0.3464(4) 0.8749(2) 0.0249(11) Uani 1 1 d . . . . .
C4 C 0.5923(4) 0.4269(4) 0.8730(2) 0.0275(10) Uani 1 1 d . . . . .
C5 C 0.6704(4) 0.4015(4) 0.8283(2) 0.0277(11) Uani 1 1 d . . . . .
C6 C 0.7177(4) 0.2464(4) 0.7570(3) 0.0448(14) Uani 1 1 d . . . . .
H6A H 0.689428 0.178413 0.750153 0.067 Uiso 1 1 calc R U . . .
H6B H 0.785676 0.241018 0.777181 0.067 Uiso 1 1 calc R U . . .
H6C H 0.723189 0.281244 0.714272 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5184(4) 0.1633(4) 0.8324(3) 0.0381(14) Uani 1 1 d . . . . .
H7A H 0.443444 0.163700 0.830846 0.057 Uiso 1 1 calc R U . . .
H7B H 0.541194 0.129337 0.873024 0.057 Uiso 1 1 calc R U . . .
H7C H 0.545199 0.126940 0.793811 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4348(4) 0.3368(5) 0.9221(3) 0.0377(13) Uani 1 1 d . . . . .
H8A H 0.404345 0.403608 0.929698 0.057 Uiso 1 1 calc R U . . .
H8B H 0.459863 0.309233 0.964151 0.057 Uiso 1 1 calc R U . . .
H8C H 0.383102 0.291103 0.903516 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5944(5) 0.5147(4) 0.9204(3) 0.0403(14) Uani 1 1 d . . . . .
H9A H 0.632905 0.570870 0.900661 0.060 Uiso 1 1 calc R U . . .
H9B H 0.627541 0.493812 0.961767 0.060 Uiso 1 1 calc R U . . .
H9C H 0.524243 0.536777 0.929710 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7698(4) 0.4576(5) 0.8214(3) 0.0437(15) Uani 1 1 d . . . . .
H10A H 0.808362 0.429990 0.783864 0.065 Uiso 1 1 calc R U . . .
H10B H 0.809986 0.449863 0.862056 0.065 Uiso 1 1 calc R U . . .
H10C H 0.755891 0.529620 0.813681 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6282(4) 0.6104(4) 0.6504(2) 0.0288(11) Uani 1 1 d . . . . .
C12 C 0.7137(4) 0.5726(4) 0.6164(2) 0.0312(11) Uani 1 1 d . . . . .
C13 C 0.7434(4) 0.6217(5) 0.5588(3) 0.0373(13) Uani 1 1 d . . . . .
H13 H 0.800499 0.595791 0.535058 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6946(4) 0.7055(5) 0.5343(3) 0.0361(13) Uani 1 1 d . . . . .
C15 C 0.6111(4) 0.7414(4) 0.5688(3) 0.0337(12) Uani 1 1 d . . . . .
H15 H 0.576442 0.799589 0.552498 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5757(4) 0.6958(4) 0.6261(2) 0.0284(11) Uani 1 1 d . . . . .
C17 C 0.7731(5) 0.4845(5) 0.6412(3) 0.0457(15) Uani 1 1 d . . . . .
H17A H 0.815786 0.457545 0.605343 0.069 Uiso 1 1 calc R U . . .
H17B H 0.725861 0.431739 0.656468 0.069 Uiso 1 1 calc R U . . .
H17C H 0.816820 0.505988 0.678009 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7304(5) 0.7585(5) 0.4720(3) 0.0518(18) Uani 1 1 d . . . . .
H18A H 0.681874 0.745152 0.436051 0.078 Uiso 1 1 calc R U . . .
H18B H 0.798218 0.733130 0.459616 0.078 Uiso 1 1 calc R U . . .
H18C H 0.734210 0.831675 0.480071 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4853(4) 0.7349(4) 0.6656(3) 0.0349(12) Uani 1 1 d . . . . .
H19A H 0.419684 0.718127 0.643636 0.042 Uiso 1 1 calc R U . . .
H19B H 0.489517 0.809141 0.672084 0.042 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
U1 N1 2.298(5) . ?
U1 N1 2.298(5) 3_656 ?
U1 C1 2.746(5) . ?
U1 C1 2.746(5) 3_656 ?
U1 C5 2.756(5) 3_656 ?
U1 C5 2.756(5) . ?
U1 C4 2.760(5) 3_656 ?
U1 C4 2.760(5) . ?
U1 C3 2.764(4) 3_656 ?
U1 C3 2.764(4) . ?
U1 C2 2.776(5) 3_656 ?
U1 C2 2.776(5) . ?
U1 H1 2.62(10) . ?
U1 H1 2.62(10) 3_656 ?
Al1 N1 1.928(5) . ?
Al1 N1 1.928(5) 3_656 ?
Al1 C19 1.966(5) . ?
Al1 C19 1.966(5) 3_656 ?
N1 C11 1.431(6) . ?
N1 H1 0.98(2) . ?
C1 C5 1.408(7) . ?
C1 C2 1.415(7) . ?
C1 C6 1.496(7) . ?
C2 C3 1.410(7) . ?
C2 C7 1.499(7) . ?
C3 C4 1.409(7) . ?
C3 C8 1.484(7) . ?
C4 C5 1.402(7) . ?
C4 C9 1.504(7) . ?
C5 C10 1.501(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(7) . ?
C11 C16 1.407(7) . ?
C12 C13 1.387(7) . ?
C12 C17 1.485(8) . ?
C13 C14 1.369(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(8) . ?
C14 C18 1.513(7) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.515(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 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
N1 U1 N1 77.6(2) . 3_656 ?
N1 U1 C1 103.35(17) . . ?
N1 U1 C1 134.31(17) 3_656 . ?
N1 U1 C1 134.31(17) . 3_656 ?
N1 U1 C1 103.35(17) 3_656 3_656 ?
C1 U1 C1 106.8(2) . 3_656 ?
N1 U1 C5 108.84(17) . 3_656 ?
N1 U1 C5 83.39(17) 3_656 3_656 ?
C1 U1 C5 135.23(16) . 3_656 ?
C1 U1 C5 29.65(15) 3_656 3_656 ?
N1 U1 C5 83.40(17) . . ?
N1 U1 C5 108.84(18) 3_656 . ?
C1 U1 C5 29.65(15) . . ?
C1 U1 C5 135.23(16) 3_656 . ?
C5 U1 C5 164.7(2) 3_656 . ?
N1 U1 C4 85.48(17) . 3_656 ?
N1 U1 C4 95.58(17) 3_656 3_656 ?
C1 U1 C4 130.10(15) . 3_656 ?
C1 U1 C4 48.83(15) 3_656 3_656 ?
C5 U1 C4 29.46(14) 3_656 3_656 ?
C5 U1 C4 150.18(15) . 3_656 ?
N1 U1 C4 95.58(17) . . ?
N1 U1 C4 85.48(17) 3_656 . ?
C1 U1 C4 48.83(15) . . ?
C1 U1 C4 130.10(15) 3_656 . ?
C5 U1 C4 150.18(15) 3_656 . ?
C5 U1 C4 29.46(14) . . ?
C4 U1 C4 178.6(2) 3_656 . ?
N1 U1 C3 92.38(16) . 3_656 ?
N1 U1 C3 125.14(16) 3_656 3_656 ?
C1 U1 C3 100.55(14) . 3_656 ?
C1 U1 C3 49.05(14) 3_656 3_656 ?
C5 U1 C3 48.81(14) 3_656 3_656 ?
C5 U1 C3 123.56(14) . 3_656 ?
C4 U1 C3 29.55(14) 3_656 3_656 ?
C4 U1 C3 149.37(14) . 3_656 ?
N1 U1 C3 125.14(16) . . ?
N1 U1 C3 92.38(16) 3_656 . ?
C1 U1 C3 49.05(14) . . ?
C1 U1 C3 100.55(14) 3_656 . ?
C5 U1 C3 123.56(14) 3_656 . ?
C5 U1 C3 48.81(14) . . ?
C4 U1 C3 149.37(14) 3_656 . ?
C4 U1 C3 29.55(14) . . ?
C3 U1 C3 133.3(2) 3_656 . ?
N1 U1 C2 121.42(16) . 3_656 ?
N1 U1 C2 131.14(17) 3_656 3_656 ?
C1 U1 C2 88.06(15) . 3_656 ?
C1 U1 C2 29.68(14) 3_656 3_656 ?
C5 U1 C2 48.65(15) 3_656 3_656 ?
C5 U1 C2 117.31(15) . 3_656 ?
C4 U1 C2 48.52(15) 3_656 3_656 ?
C4 U1 C2 130.13(15) . 3_656 ?
C3 U1 C2 29.50(14) 3_656 3_656 ?
C3 U1 C2 105.73(15) . 3_656 ?
N1 U1 C2 131.14(17) . . ?
N1 U1 C2 121.42(16) 3_656 . ?
C1 U1 C2 29.68(14) . . ?
C1 U1 C2 88.06(15) 3_656 . ?
C5 U1 C2 117.31(15) 3_656 . ?
C5 U1 C2 48.65(15) . . ?
C4 U1 C2 130.12(15) 3_656 . ?
C4 U1 C2 48.52(15) . . ?
C3 U1 C2 105.73(15) 3_656 . ?
C3 U1 C2 29.50(14) . . ?
C2 U1 C2 81.6(2) 3_656 . ?
N1 U1 H1 21.7(13) . . ?
N1 U1 H1 80(3) 3_656 . ?
C1 U1 H1 86.4(19) . . ?
C1 U1 H1 155.4(15) 3_656 . ?
C5 U1 H1 130.3(14) 3_656 . ?
C5 U1 H1 62.8(15) . . ?
C4 U1 H1 106.8(14) 3_656 . ?
C4 U1 H1 74.2(14) . . ?
C3 U1 H1 109(2) 3_656 . ?
C3 U1 H1 103.7(14) . . ?
C2 U1 H1 135(2) 3_656 . ?
C2 U1 H1 111.4(16) . . ?
N1 U1 H1 80(3) . 3_656 ?
N1 U1 H1 21.7(13) 3_656 3_656 ?
C1 U1 H1 155.4(15) . 3_656 ?
C1 U1 H1 86.4(19) 3_656 3_656 ?
C5 U1 H1 62.8(15) 3_656 3_656 ?
C5 U1 H1 130.3(14) . 3_656 ?
C4 U1 H1 74.2(14) 3_656 3_656 ?
C4 U1 H1 106.8(14) . 3_656 ?
C3 U1 H1 103.7(14) 3_656 3_656 ?
C3 U1 H1 109(2) . 3_656 ?
C2 U1 H1 111.4(16) 3_656 3_656 ?
C2 U1 H1 135(2) . 3_656 ?
H1 U1 H1 90(5) . 3_656 ?
N1 Al1 N1 96.7(3) . 3_656 ?
N1 Al1 C19 91.3(2) . . ?
N1 Al1 C19 128.8(2) 3_656 . ?
N1 Al1 C19 128.8(2) . 3_656 ?
N1 Al1 C19 91.3(2) 3_656 3_656 ?
C19 Al1 C19 121.5(3) . 3_656 ?
N1 Al1 U1 48.33(16) . . ?
N1 Al1 U1 48.33(15) 3_656 . ?
C19 Al1 U1 119.25(16) . . ?
C19 Al1 U1 119.25(16) 3_656 . ?
C11 N1 Al1 106.3(3) . . ?
C11 N1 U1 142.8(4) . . ?
Al1 N1 U1 92.8(2) . . ?
C11 N1 H1 112(7) . . ?
Al1 N1 H1 93(7) . . ?
U1 N1 H1 98(7) . . ?
C5 C1 C2 107.7(4) . . ?
C5 C1 C6 125.1(5) . . ?
C2 C1 C6 126.7(5) . . ?
C5 C1 U1 75.6(3) . . ?
C2 C1 U1 76.3(3) . . ?
C6 C1 U1 120.4(4) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 C7 123.6(5) . . ?
C1 C2 C7 126.6(5) . . ?
C3 C2 U1 74.8(3) . . ?
C1 C2 U1 74.0(3) . . ?
C7 C2 U1 128.7(3) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 C8 125.7(5) . . ?
C2 C3 C8 126.0(5) . . ?
C4 C3 U1 75.1(3) . . ?
C2 C3 U1 75.7(3) . . ?
C8 C3 U1 122.8(3) . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 C9 125.4(5) . . ?
C3 C4 C9 125.1(5) . . ?
C5 C4 U1 75.1(3) . . ?
C3 C4 U1 75.4(3) . . ?
C9 C4 U1 124.9(3) . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 C10 124.9(5) . . ?
C1 C5 C10 125.8(5) . . ?
C4 C5 U1 75.4(3) . . ?
C1 C5 U1 74.8(3) . . ?
C10 C5 U1 125.4(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.3(5) . . ?
C12 C11 N1 122.0(5) . . ?
C16 C11 N1 117.7(5) . . ?
C13 C12 C11 117.8(5) . . ?
C13 C12 C17 120.1(5) . . ?
C11 C12 C17 122.1(5) . . ?
C14 C13 C12 123.3(5) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 C18 122.0(6) . . ?
C15 C14 C18 120.3(6) . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 118.4(5) . . ?
C15 C16 C19 123.5(5) . . ?
C11 C16 C19 118.0(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 Al1 102.3(3) . . ?
C16 C19 H19A 111.3 . . ?
Al1 C19 H19A 111.3 . . ?
C16 C19 H19B 111.3 . . ?
Al1 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?

_refine_diff_density_max         1.433
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.120

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_7c
_database_code_depnum_ccdc_archive 'CCDC 2501700'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H55 Al N2 Th'
_chemical_formula_sum            'C42 H55 Al N2 Th'
_chemical_formula_weight         846.90
_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'
Al Al 0.0645 0.0514 '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                   10.5071(10)
_cell_length_b                   19.1915(19)
_cell_length_c                   18.1526(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.7056(18)
_cell_angle_gamma                90
_cell_volume                     3656.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            138978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.195
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9629
_reflns_number_total             11805
_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       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+5.4184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C28(H28), C22(H22), C32(H32), C24(H24), C30(H30),
 C23(H23), C29(H29), C31(H31)
1.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C10(H10A,H10B,
 H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C42(H42A,H42B,H42C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.15808(2) 0.14238(2) 0.18222(2) 0.01726(3) Uani 1 1 d . . . . .
Al1 Al -0.04280(7) 0.21072(4) 0.28214(4) 0.01883(15) Uani 1 1 d . . . . .
N2 N 0.0386(2) 0.24058(11) 0.20190(12) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.0224(2) 0.12321(11) 0.27454(12) 0.0202(4) Uani 1 1 d . . . . .
C34 C -0.1024(3) 0.20855(14) 0.40245(14) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.3900(2) 0.10007(14) 0.25910(16) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.3573(2) 0.21778(14) 0.25376(14) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.3343(3) 0.29154(14) 0.27839(16) 0.0265(6) Uani 1 1 d . . . . .
H8A H 0.374925 0.324003 0.245078 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.370549 0.297947 0.328666 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.242449 0.300614 0.277431 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.4092(2) 0.19668(14) 0.18697(15) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.3452(2) 0.15807(14) 0.29821(15) 0.0210(5) Uani 1 1 d . . . . .
C15 C 0.1511(3) 0.03106(14) 0.07867(15) 0.0262(6) Uani 1 1 d . . . . .
C21 C -0.0124(2) 0.06072(13) 0.30731(14) 0.0198(5) Uani 1 1 d . . . . .
C27 C 0.0236(3) 0.29480(13) 0.15214(14) 0.0210(5) Uani 1 1 d . . . . .
C37 C -0.0939(3) 0.31061(14) 0.33634(15) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.1742(3) 0.09048(15) 0.03613(15) 0.0258(6) Uani 1 1 d . . . . .
C36 C -0.2077(3) 0.27523(14) 0.31391(15) 0.0231(5) Uani 1 1 d . . . . .
C35 C -0.2124(3) 0.21215(14) 0.35542(15) 0.0237(5) Uani 1 1 d . . . . .
C25 C -0.1724(3) -0.02312(15) 0.33970(17) 0.0284(6) Uani 1 1 d . . . . .
H25 H -0.259632 -0.036149 0.339867 0.034 Uiso 1 1 calc R . . . .
C12 C -0.0267(3) 0.09818(16) 0.07744(16) 0.0283(6) Uani 1 1 d . . . . .
C26 C -0.1384(3) 0.03868(14) 0.30688(15) 0.0228(5) Uani 1 1 d . . . . .
H26 H -0.202811 0.066805 0.283444 0.027 Uiso 1 1 calc R . . . .
C13 C 0.0639(3) 0.13284(14) 0.03547(15) 0.0269(6) Uani 1 1 d . . . . .
C28 C -0.0964(3) 0.31548(16) 0.12255(16) 0.0283(6) Uani 1 1 d . . . . .
H28 H -0.170777 0.294110 0.139990 0.034 Uiso 1 1 calc R . . . .
C40 C -0.3276(3) 0.16640(17) 0.35631(19) 0.0325(7) Uani 1 1 d . . . . .
H40A H -0.360633 0.158372 0.305641 0.049 Uiso 1 1 calc GR . . . .
H40B H -0.393139 0.189149 0.384504 0.049 Uiso 1 1 calc GR . . . .
H40C H -0.304388 0.121719 0.379379 0.049 Uiso 1 1 calc GR . . . .
C39 C -0.0683(3) 0.15197(15) 0.45631(16) 0.0311(6) Uani 1 1 d . . . . .
H39A H -0.115904 0.109631 0.442640 0.047 Uiso 1 1 calc GR . . . .
H39B H -0.089904 0.166652 0.505896 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.023314 0.142486 0.455750 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.0786(3) 0.01631(15) 0.33980(17) 0.0290(6) Uani 1 1 d . . . . .
H22 H 0.165978 0.029241 0.340763 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5066(3) 0.08142(17) 0.13959(17) 0.0316(6) Uani 1 1 d . . . . .
H10A H 0.464103 0.036611 0.130200 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.591778 0.073324 0.162261 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.513863 0.106453 0.092930 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.0275(3) 0.03576(15) 0.10410(15) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.3067(3) 0.15843(16) 0.37630(16) 0.0286(6) Uani 1 1 d . . . . .
H7A H 0.214126 0.164113 0.377374 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.348994 0.197120 0.402828 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.331725 0.114300 0.399970 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.1282(3) 0.32906(16) 0.12428(16) 0.0298(6) Uani 1 1 d . . . . .
H32 H 0.211492 0.317323 0.142825 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4455(3) 0.24252(16) 0.12462(16) 0.0301(6) Uani 1 1 d . . . . .
H9A H 0.382981 0.237162 0.083196 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.530054 0.229197 0.108906 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.447114 0.291203 0.140922 0.045 Uiso 1 1 calc GR . . . .
C41 C -0.3148(3) 0.30348(17) 0.26649(18) 0.0343(7) Uani 1 1 d . . . . .
H41A H -0.283689 0.341556 0.236186 0.051 Uiso 1 1 calc GR . . . .
H41B H -0.381406 0.321064 0.297632 0.051 Uiso 1 1 calc GR . . . .
H41C H -0.349947 0.266453 0.234400 0.051 Uiso 1 1 calc GR . . . .
C24 C -0.0811(3) -0.06584(16) 0.37207(19) 0.0362(7) Uani 1 1 d . . . . .
H24 H -0.104343 -0.108174 0.394985 0.043 Uiso 1 1 calc R . . . .
C30 C -0.0045(4) 0.39806(16) 0.04195(18) 0.0378(8) Uani 1 1 d . . . . .
H30 H -0.013908 0.432365 0.004355 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4302(2) 0.12392(14) 0.19052(15) 0.0227(5) Uani 1 1 d . . . . .
C33 C -0.0278(3) 0.26911(14) 0.39016(15) 0.0229(5) Uani 1 1 d . . . . .
C38 C 0.0905(3) 0.29121(17) 0.43277(16) 0.0303(6) Uani 1 1 d . . . . .
H38A H 0.125196 0.251651 0.461354 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.070313 0.329208 0.466345 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.153724 0.307278 0.398560 0.045 Uiso 1 1 calc GR . . . .
C16 C -0.0380(4) -0.02164(18) 0.14327(19) 0.0469(10) Uani 1 1 d . . . . .
H16A H 0.012909 -0.034584 0.187804 0.070 Uiso 1 1 calc GR . . . .
H16B H -0.047501 -0.062183 0.110649 0.070 Uiso 1 1 calc GR . . . .
H16C H -0.122288 -0.005763 0.157026 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.0440(3) -0.04637(16) 0.3707(2) 0.0383(8) Uani 1 1 d . . . . .
H23 H 0.108172 -0.076373 0.391401 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4129(3) 0.02755(16) 0.28799(18) 0.0320(6) Uani 1 1 d . . . . .
H6A H 0.398608 0.026423 0.340937 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.500864 0.013755 0.279720 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.354080 -0.004823 0.262144 0.048 Uiso 1 1 calc GR . . . .
C29 C -0.1088(3) 0.36626(16) 0.06859(16) 0.0330(7) Uani 1 1 d . . . . .
H29 H -0.191371 0.379163 0.049800 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1134(4) 0.37995(18) 0.07002(19) 0.0413(8) Uani 1 1 d . . . . .
H31 H 0.186469 0.402399 0.052286 0.050 Uiso 1 1 calc R . . . .
C42 C -0.0518(3) 0.38024(15) 0.31017(18) 0.0320(6) Uani 1 1 d . . . . .
H42A H 0.035582 0.376868 0.293845 0.048 Uiso 1 1 calc GR . . . .
H42B H -0.054762 0.414000 0.350559 0.048 Uiso 1 1 calc GR . . . .
H42C H -0.108506 0.395580 0.268920 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.2338(4) -0.03224(17) 0.0900(2) 0.0446(9) Uani 1 1 d . . . . .
H20A H 0.310765 -0.027069 0.061995 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.186796 -0.073716 0.072840 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.257928 -0.037222 0.142549 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.0450(4) 0.19752(18) -0.00978(18) 0.0469(9) Uani 1 1 d . . . . .
H18A H -0.025782 0.224552 0.008800 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.025542 0.184746 -0.061356 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.122991 0.225602 -0.006426 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.2862(3) 0.1036(2) -0.01028(18) 0.0436(9) Uani 1 1 d . . . . .
H19A H 0.325382 0.148296 0.003613 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.257517 0.104827 -0.062433 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.348752 0.066131 -0.002355 0.065 Uiso 1 1 calc GR . . . .
C17 C -0.1602(3) 0.1227(2) 0.0889(2) 0.0501(10) Uani 1 1 d . . . . .
H17A H -0.174417 0.124500 0.141824 0.075 Uiso 1 1 calc GR . . . .
H17B H -0.221061 0.090362 0.064772 0.075 Uiso 1 1 calc GR . . . .
H17C H -0.172024 0.169308 0.067552 0.075 Uiso 1 1 calc GR . . . .


_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 N2 2.302(2) . ?
Th1 N1 2.281(2) . ?
Th1 C1 2.868(3) . ?
Th1 C3 2.812(2) . ?
Th1 C4 2.835(3) . ?
Th1 C2 2.828(3) . ?
Th1 C15 2.844(3) . ?
Th1 C14 2.845(3) . ?
Th1 C12 2.785(3) . ?
Th1 C13 2.803(3) . ?
Th1 C11 2.810(3) . ?
Th1 C5 2.878(3) . ?
Al1 N2 1.816(2) . ?
Al1 N1 1.821(2) . ?
Al1 C34 2.300(3) . ?
Al1 C37 2.232(3) . ?
Al1 C36 2.227(3) . ?
Al1 C35 2.273(3) . ?
Al1 C33 2.257(3) . ?
N2 C27 1.382(3) . ?
N1 C21 1.395(3) . ?
C34 C35 1.406(4) . ?
C34 C39 1.493(4) . ?
C34 C33 1.425(4) . ?
C1 C2 1.413(4) . ?
C1 C5 1.410(4) . ?
C1 C6 1.503(4) . ?
C3 C8 1.507(4) . ?
C3 C4 1.412(4) . ?
C3 C2 1.411(4) . ?
C4 C9 1.497(4) . ?
C4 C5 1.415(4) . ?
C2 C7 1.492(4) . ?
C15 C14 1.405(4) . ?
C15 C11 1.402(4) . ?
C15 C20 1.502(4) . ?
C21 C26 1.390(4) . ?
C21 C22 1.391(4) . ?
C27 C28 1.404(4) . ?
C27 C32 1.396(4) . ?
C37 C36 1.417(4) . ?
C37 C33 1.417(4) . ?
C37 C42 1.492(4) . ?
C14 C13 1.415(4) . ?
C14 C19 1.500(4) . ?
C36 C35 1.428(4) . ?
C36 C41 1.487(4) . ?
C35 C40 1.496(4) . ?
C25 C26 1.382(4) . ?
C25 C24 1.373(4) . ?
C12 C13 1.414(4) . ?
C12 C11 1.403(4) . ?
C12 C17 1.503(4) . ?
C13 C18 1.496(4) . ?
C28 C29 1.384(4) . ?
C22 C23 1.384(4) . ?
C10 C5 1.494(4) . ?
C11 C16 1.496(4) . ?
C32 C31 1.391(4) . ?
C24 C23 1.368(5) . ?
C30 C29 1.363(5) . ?
C30 C31 1.362(5) . ?
C33 C38 1.495(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
N2 Th1 C1 127.84(8) . . ?
N2 Th1 C3 84.64(8) . . ?
N2 Th1 C4 102.01(8) . . ?
N2 Th1 C2 99.35(8) . . ?
N2 Th1 C15 136.07(8) . . ?
N2 Th1 C14 119.22(8) . . ?
N2 Th1 C12 89.28(8) . . ?
N2 Th1 C13 91.73(8) . . ?
N2 Th1 C11 114.67(8) . . ?
N2 Th1 C5 129.83(8) . . ?
N1 Th1 N2 69.72(8) . . ?
N1 Th1 C1 98.23(8) . . ?
N1 Th1 C3 102.79(8) . . ?
N1 Th1 C4 130.56(8) . . ?
N1 Th1 C2 84.66(8) . . ?
N1 Th1 C15 111.52(8) . . ?
N1 Th1 C14 134.03(8) . . ?
N1 Th1 C12 90.73(8) . . ?
N1 Th1 C13 118.86(9) . . ?
N1 Th1 C11 86.90(8) . . ?
N1 Th1 C5 126.56(8) . . ?
C1 Th1 C5 28.41(8) . . ?
C3 Th1 C1 47.47(8) . . ?
C3 Th1 C4 28.96(8) . . ?
C3 Th1 C2 28.97(7) . . ?
C3 Th1 C15 133.42(8) . . ?
C3 Th1 C14 122.33(8) . . ?
C3 Th1 C5 47.39(8) . . ?
C4 Th1 C1 47.23(8) . . ?
C4 Th1 C15 106.94(8) . . ?
C4 Th1 C14 93.49(8) . . ?
C4 Th1 C5 28.66(8) . . ?
C2 Th1 C1 28.71(8) . . ?
C2 Th1 C4 47.52(8) . . ?
C2 Th1 C15 124.57(8) . . ?
C2 Th1 C14 131.40(8) . . ?
C2 Th1 C5 47.16(8) . . ?
C15 Th1 C1 95.96(8) . . ?
C15 Th1 C14 28.59(8) . . ?
C15 Th1 C5 86.38(8) . . ?
C14 Th1 C1 105.54(8) . . ?
C14 Th1 C5 84.43(8) . . ?
C12 Th1 C1 142.66(8) . . ?
C12 Th1 C3 162.15(9) . . ?
C12 Th1 C4 138.65(8) . . ?
C12 Th1 C2 168.09(8) . . ?
C12 Th1 C15 47.51(9) . . ?
C12 Th1 C14 47.72(8) . . ?
C12 Th1 C13 29.30(9) . . ?
C12 Th1 C11 29.03(9) . . ?
C12 Th1 C5 131.08(8) . . ?
C13 Th1 C1 134.24(8) . . ?
C13 Th1 C3 133.96(8) . . ?
C13 Th1 C4 109.83(8) . . ?
C13 Th1 C2 156.36(9) . . ?
C13 Th1 C15 47.63(8) . . ?
C13 Th1 C14 29.00(8) . . ?
C13 Th1 C11 48.01(8) . . ?
C13 Th1 C5 110.30(8) . . ?
C11 Th1 C1 115.02(8) . . ?
C11 Th1 C3 160.56(8) . . ?
C11 Th1 C4 135.63(8) . . ?
C11 Th1 C2 139.37(8) . . ?
C11 Th1 C15 28.70(8) . . ?
C11 Th1 C14 47.47(8) . . ?
C11 Th1 C5 113.40(8) . . ?
N2 Al1 Th1 46.58(7) . . ?
N2 Al1 N1 92.14(10) . . ?
N2 Al1 C34 157.90(11) . . ?
N2 Al1 C37 102.40(10) . . ?
N2 Al1 C36 115.69(11) . . ?
N2 Al1 C35 151.28(11) . . ?
N2 Al1 C33 121.60(10) . . ?
N1 Al1 Th1 45.94(7) . . ?
N1 Al1 C34 100.10(10) . . ?
N1 Al1 C37 157.61(11) . . ?
N1 Al1 C36 146.30(11) . . ?
N1 Al1 C35 111.30(10) . . ?
N1 Al1 C33 120.84(11) . . ?
C34 Al1 Th1 139.69(8) . . ?
C37 Al1 Th1 142.85(8) . . ?
C37 Al1 C34 60.99(10) . . ?
C37 Al1 C35 61.32(10) . . ?
C37 Al1 C33 36.78(10) . . ?
C36 Al1 Th1 159.32(8) . . ?
C36 Al1 C34 60.95(10) . . ?
C36 Al1 C37 37.07(10) . . ?
C36 Al1 C35 36.98(10) . . ?
C36 Al1 C33 61.47(10) . . ?
C35 Al1 Th1 155.69(8) . . ?
C35 Al1 C34 35.80(10) . . ?
C33 Al1 Th1 133.56(8) . . ?
C33 Al1 C34 36.41(9) . . ?
C33 Al1 C35 60.67(10) . . ?
Al1 N2 Th1 98.45(9) . . ?
C27 N2 Th1 124.13(17) . . ?
C27 N2 Al1 135.93(19) . . ?
Al1 N1 Th1 99.05(10) . . ?
C21 N1 Th1 129.58(17) . . ?
C21 N1 Al1 130.82(18) . . ?
C35 C34 Al1 71.05(15) . . ?
C35 C34 C39 126.7(3) . . ?
C35 C34 C33 107.9(2) . . ?
C39 C34 Al1 124.55(19) . . ?
C33 C34 Al1 70.15(15) . . ?
C33 C34 C39 125.4(3) . . ?
C2 C1 Th1 74.10(14) . . ?
C2 C1 C6 127.3(3) . . ?
C5 C1 Th1 76.20(15) . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 C6 124.0(3) . . ?
C6 C1 Th1 123.39(18) . . ?
C8 C3 Th1 119.60(17) . . ?
C4 C3 Th1 76.42(15) . . ?
C4 C3 C8 126.7(2) . . ?
C2 C3 Th1 76.16(15) . . ?
C2 C3 C8 125.0(2) . . ?
C2 C3 C4 107.9(2) . . ?
C3 C4 Th1 74.63(15) . . ?
C3 C4 C9 127.1(3) . . ?
C3 C4 C5 108.0(2) . . ?
C9 C4 Th1 117.56(18) . . ?
C5 C4 Th1 77.37(15) . . ?
C5 C4 C9 124.7(3) . . ?
C1 C2 Th1 77.19(15) . . ?
C1 C2 C7 126.3(2) . . ?
C3 C2 Th1 74.87(14) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C7 125.1(2) . . ?
C7 C2 Th1 119.83(18) . . ?
C14 C15 Th1 75.74(15) . . ?
C14 C15 C20 128.1(3) . . ?
C11 C15 Th1 74.31(15) . . ?
C11 C15 C14 108.4(3) . . ?
C11 C15 C20 123.1(3) . . ?
C20 C15 Th1 121.34(19) . . ?
C26 C21 N1 121.8(2) . . ?
C26 C21 C22 116.9(2) . . ?
C22 C21 N1 121.3(2) . . ?
N2 C27 C28 122.4(2) . . ?
N2 C27 C32 121.6(2) . . ?
C32 C27 C28 115.9(3) . . ?
C36 C37 Al1 71.28(15) . . ?
C36 C37 C42 126.6(3) . . ?
C33 C37 Al1 72.59(15) . . ?
C33 C37 C36 107.9(2) . . ?
C33 C37 C42 125.4(3) . . ?
C42 C37 Al1 123.2(2) . . ?
C15 C14 Th1 75.66(15) . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 C19 127.2(3) . . ?
C13 C14 Th1 73.86(15) . . ?
C13 C14 C19 124.2(3) . . ?
C19 C14 Th1 123.20(19) . . ?
C37 C36 Al1 71.65(15) . . ?
C37 C36 C35 107.7(2) . . ?
C37 C36 C41 126.6(3) . . ?
C35 C36 Al1 73.27(15) . . ?
C35 C36 C41 124.8(3) . . ?
C41 C36 Al1 129.0(2) . . ?
C34 C35 Al1 73.15(15) . . ?
C34 C35 C36 108.3(2) . . ?
C34 C35 C40 127.4(3) . . ?
C36 C35 Al1 69.75(15) . . ?
C36 C35 C40 123.5(3) . . ?
C40 C35 Al1 131.0(2) . . ?
C24 C25 C26 120.5(3) . . ?
C13 C12 Th1 76.06(15) . . ?
C13 C12 C17 125.7(3) . . ?
C11 C12 Th1 76.47(15) . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 C17 125.9(3) . . ?
C17 C12 Th1 115.78(19) . . ?
C25 C26 C21 121.6(3) . . ?
C14 C13 Th1 77.13(15) . . ?
C14 C13 C18 124.6(3) . . ?
C12 C13 Th1 74.64(15) . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 C18 127.7(3) . . ?
C18 C13 Th1 119.94(19) . . ?
C29 C28 C27 121.5(3) . . ?
C23 C22 C21 121.1(3) . . ?
C15 C11 Th1 76.99(15) . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C16 124.3(3) . . ?
C12 C11 Th1 74.51(15) . . ?
C12 C11 C16 127.2(3) . . ?
C16 C11 Th1 121.39(19) . . ?
C31 C32 C27 121.6(3) . . ?
C23 C24 C25 118.8(3) . . ?
C31 C30 C29 119.0(3) . . ?
C1 C5 Th1 75.39(15) . . ?
C1 C5 C4 107.9(2) . . ?
C1 C5 C10 124.1(3) . . ?
C4 C5 Th1 73.97(15) . . ?
C4 C5 C10 126.7(3) . . ?
C10 C5 Th1 126.57(18) . . ?
C34 C33 Al1 73.43(15) . . ?
C34 C33 C38 126.9(3) . . ?
C37 C33 Al1 70.63(15) . . ?
C37 C33 C34 108.1(2) . . ?
C37 C33 C38 124.5(3) . . ?
C38 C33 Al1 127.77(19) . . ?
C24 C23 C22 121.1(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C31 C32 120.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 2501699'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_7b                  
;
PROBLEM: Atom C25             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The ADP for C25 appears to be affected by overestimation of 
structure factors due to scattering from satellite crystals.
;
_vrf_PLAT230_7b                  
;
PROBLEM: Hirshfeld Test Diff for    O1       --C68      .        8.0 s.u.  
RESPONSE: This is a chemically reasonable difference in thermal motion 
due to rotation of the C atoms about the Th-O bond.
;
_vrf_PLAT971_7b                  
;
PROBLEM: Check Calcd Resid. Dens.  1.34Ang From C2              2.65 eA-3  
RESPONSE: Likely caused by extranneous scattering from satellite crystals.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 N2 O Th, 0.5(C4 H10 O)'
_chemical_formula_sum            'C38 H53 N2 O1.50 Th'
_chemical_formula_weight         793.86

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7992(5)
_cell_length_b                   18.7301(9)
_cell_length_c                   19.8590(10)
_cell_angle_alpha                64.432(2)
_cell_angle_beta                 76.131(2)
_cell_angle_gamma                81.670(2)
_cell_volume                     3513.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.23

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.275
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153634
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.207
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17463
_reflns_number_gt                13721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0075P)²+10.6657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17463
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56954(2) 0.82930(2) 0.24157(2) 0.02634(4) Uani 1 1 d . . . . .
Th2 Th 0.12063(2) 0.33539(2) 0.26105(2) 0.02326(4) Uani 1 1 d . . . . .
O1 O 0.4043(3) 0.87884(17) 0.32874(16) 0.0367(7) Uani 1 1 d . . . . .
O1S O 0.2058(5) 0.7796(3) -0.0443(3) 0.0987(16) Uani 1 1 d . . . . .
O2 O -0.0797(3) 0.38619(17) 0.32736(16) 0.0370(7) Uani 1 1 d . . . . .
N1 N 0.4378(3) 0.72360(19) 0.28332(19) 0.0329(7) Uani 1 1 d . . . . .
N2 N 0.5693(3) 0.7034(2) 0.2527(2) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.1625(3) 0.25631(19) 0.38281(18) 0.0312(7) Uani 1 1 d . . . . .
N4 N 0.2368(3) 0.22789(19) 0.32614(18) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.7043(4) 0.7682(2) 0.3622(2) 0.0322(9) Uani 1 1 d . . . . .
C1S C 0.1160(7) 0.8081(4) -0.0952(4) 0.088(2) Uani 1 1 d . . . . .
H1SA H 0.086206 0.762756 -0.099217 0.106 Uiso 1 1 calc R U . . .
H1SB H 0.158700 0.844030 -0.146676 0.106 Uiso 1 1 calc R U . . .
C2 C 0.7064(4) 0.8512(2) 0.3361(2) 0.0336(9) Uani 1 1 d . . . . .
C2S C 0.0078(6) 0.8500(5) -0.0666(5) 0.102(3) Uani 1 1 d . . . . .
H2SA H -0.053211 0.868185 -0.100831 0.154 Uiso 1 1 calc R U . . .
H2SB H 0.037324 0.895718 -0.064218 0.154 Uiso 1 1 calc R U . . .
H2SC H -0.033897 0.814327 -0.015589 0.154 Uiso 1 1 calc R U . . .
C3 C 0.7857(4) 0.8808(3) 0.2638(3) 0.0394(10) Uani 1 1 d . . . . .
C3S C 0.3018(7) 0.7288(4) -0.0592(4) 0.0805(19) Uani 1 1 d . . . . .
H3SA H 0.348938 0.754956 -0.112270 0.097 Uiso 1 1 calc R U . . .
H3SB H 0.264282 0.681086 -0.054077 0.097 Uiso 1 1 calc R U . . .
C4 C 0.8354(4) 0.8159(3) 0.2449(3) 0.0424(11) Uani 1 1 d . . . . .
C4S C 0.3905(6) 0.7051(4) -0.0070(4) 0.0816(19) Uani 1 1 d . . . . .
H4SA H 0.435027 0.751431 -0.016111 0.122 Uiso 1 1 calc R U . . .
H4SB H 0.453037 0.664955 -0.015763 0.122 Uiso 1 1 calc R U . . .
H4SC H 0.342988 0.683063 0.045669 0.122 Uiso 1 1 calc R U . . .
C5 C 0.7867(4) 0.7468(2) 0.3062(3) 0.0372(10) Uani 1 1 d . . . . .
C6 C 0.6392(5) 0.7117(3) 0.4388(3) 0.0536(13) Uani 1 1 d . . . . .
H6A H 0.703578 0.679534 0.468427 0.080 Uiso 1 1 calc R U . . .
H6B H 0.587532 0.676983 0.432408 0.080 Uiso 1 1 calc R U . . .
H6C H 0.584028 0.741481 0.465679 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6507(5) 0.8972(3) 0.3832(3) 0.0504(12) Uani 1 1 d . . . . .
H7A H 0.628433 0.951669 0.349831 0.076 Uiso 1 1 calc R U . . .
H7B H 0.713421 0.897707 0.411392 0.076 Uiso 1 1 calc R U . . .
H7C H 0.573726 0.872139 0.419275 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8277(6) 0.9655(3) 0.2215(3) 0.0647(16) Uani 1 1 d . . . . .
H8B H 0.887335 0.971295 0.173871 0.097 Uiso 1 1 calc R U . . .
H8C H 0.869993 0.978122 0.253236 0.097 Uiso 1 1 calc R U . . .
H8A H 0.752891 1.001660 0.210052 0.097 Uiso 1 1 calc R U . . .
C9 C 0.9371(5) 0.8179(4) 0.1772(3) 0.0718(17) Uani 1 1 d . . . . .
H9A H 0.908004 0.791149 0.151337 0.108 Uiso 1 1 calc R U . . .
H9B H 1.015727 0.790831 0.194531 0.108 Uiso 1 1 calc R U . . .
H9C H 0.953789 0.873088 0.141856 0.108 Uiso 1 1 calc R U . . .
C10 C 0.8263(5) 0.6622(3) 0.3184(3) 0.0587(14) Uani 1 1 d . . . . .
H10A H 0.869330 0.637056 0.361887 0.088 Uiso 1 1 calc R U . . .
H10B H 0.884873 0.661335 0.272623 0.088 Uiso 1 1 calc R U . . .
H10C H 0.750589 0.633113 0.328641 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5791(5) 0.8794(3) 0.0847(2) 0.0423(11) Uani 1 1 d . . . . .
C12 C 0.6215(5) 0.9452(3) 0.0894(2) 0.0425(11) Uani 1 1 d . . . . .
C13 C 0.5147(5) 0.9793(2) 0.1250(2) 0.0407(10) Uani 1 1 d . . . . .
C14 C 0.4080(4) 0.9346(3) 0.1417(2) 0.0395(10) Uani 1 1 d . . . . .
C15 C 0.4474(4) 0.8730(3) 0.1167(2) 0.0400(10) Uani 1 1 d . . . . .
C16 C 0.6579(5) 0.8332(3) 0.0416(3) 0.0548(13) Uani 1 1 d . . . . .
H16A H 0.742374 0.819076 0.055058 0.082 Uiso 1 1 calc R U . . .
H16B H 0.667380 0.865779 -0.013307 0.082 Uiso 1 1 calc R U . . .
H16C H 0.615013 0.784863 0.054920 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7469(5) 0.9822(3) 0.0478(3) 0.0613(14) Uani 1 1 d . . . . .
H17A H 0.763148 1.017611 0.069004 0.092 Uiso 1 1 calc R U . . .
H17B H 0.744415 1.012589 -0.006346 0.092 Uiso 1 1 calc R U . . .
H17C H 0.815121 0.940617 0.053321 0.092 Uiso 1 1 calc R U . . .
C18 C 0.5152(6) 1.0570(3) 0.1303(3) 0.0570(14) Uani 1 1 d . . . . .
H18A H 0.430831 1.068757 0.156418 0.085 Uiso 1 1 calc R U . . .
H18B H 0.535367 1.099286 0.079005 0.085 Uiso 1 1 calc R U . . .
H18C H 0.579626 1.053591 0.159085 0.085 Uiso 1 1 calc R U . . .
C19 C 0.2704(5) 0.9517(3) 0.1726(3) 0.0553(14) Uani 1 1 d . . . . .
H19A H 0.242542 0.909614 0.223108 0.083 Uiso 1 1 calc R U . . .
H19B H 0.216773 0.953949 0.138174 0.083 Uiso 1 1 calc R U . . .
H19C H 0.262486 1.002651 0.176423 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3604(5) 0.8170(3) 0.1179(3) 0.0521(13) Uani 1 1 d . . . . .
H20A H 0.410016 0.769612 0.115679 0.078 Uiso 1 1 calc R U . . .
H20B H 0.318703 0.842887 0.073929 0.078 Uiso 1 1 calc R U . . .
H20C H 0.295384 0.801643 0.164962 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1819(4) 0.4992(2) 0.1830(2) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.2704(4) 0.4608(2) 0.1433(2) 0.0308(8) Uani 1 1 d . . . . .
C23 C 0.3533(4) 0.4098(2) 0.1918(2) 0.0307(8) Uani 1 1 d . . . . .
C24 C 0.3172(4) 0.4181(3) 0.2616(2) 0.0366(9) Uani 1 1 d . . . . .
C25 C 0.2082(4) 0.4746(3) 0.2549(3) 0.0449(13) Uani 1 1 d . . . . .
C26 C 0.0892(5) 0.5661(3) 0.1482(3) 0.0569(14) Uani 1 1 d . . . . .
H26A H 0.136528 0.611334 0.108211 0.085 Uiso 1 1 calc R U . . .
H26B H 0.036793 0.581928 0.187687 0.085 Uiso 1 1 calc R U . . .
H26C H 0.033881 0.548616 0.126233 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2933(5) 0.4836(3) 0.0592(2) 0.0457(11) Uani 1 1 d . . . . .
H27A H 0.318196 0.436116 0.049107 0.069 Uiso 1 1 calc R U . . .
H27B H 0.361721 0.521057 0.033070 0.069 Uiso 1 1 calc R U . . .
H27C H 0.214876 0.508419 0.040349 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4717(4) 0.3676(3) 0.1668(3) 0.0473(12) Uani 1 1 d . . . . .
H28A H 0.500507 0.326087 0.211711 0.071 Uiso 1 1 calc R U . . .
H28B H 0.538891 0.405545 0.137168 0.071 Uiso 1 1 calc R U . . .
H28C H 0.453215 0.343731 0.135324 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3872(5) 0.3819(3) 0.3270(3) 0.0578(14) Uani 1 1 d . . . . .
H29A H 0.325667 0.359811 0.375073 0.087 Uiso 1 1 calc R U . . .
H29B H 0.433939 0.422817 0.327366 0.087 Uiso 1 1 calc R U . . .
H29C H 0.447558 0.339682 0.320861 0.087 Uiso 1 1 calc R U . . .
C30 C 0.1505(5) 0.5018(4) 0.3178(3) 0.0663(16) Uani 1 1 d . . . . .
H30A H 0.084642 0.543802 0.301168 0.100 Uiso 1 1 calc R U . . .
H30B H 0.217418 0.522188 0.329591 0.100 Uiso 1 1 calc R U . . .
H30C H 0.112194 0.457008 0.363418 0.100 Uiso 1 1 calc R U . . .
C31 C 0.0137(4) 0.3352(2) 0.1436(2) 0.0380(10) Uani 1 1 d . . . . .
C32 C -0.0825(4) 0.3067(3) 0.2093(3) 0.0378(10) Uani 1 1 d . . . . .
C33 C -0.0394(4) 0.2310(2) 0.2586(2) 0.0314(8) Uani 1 1 d . . . . .
C34 C 0.0804(4) 0.2125(2) 0.2212(2) 0.0308(8) Uani 1 1 d . . . . .
C35 C 0.1153(4) 0.2769(2) 0.1512(2) 0.0312(8) Uani 1 1 d . . . . .
C36 C -0.0003(6) 0.4081(3) 0.0724(3) 0.0650(16) Uani 1 1 d . . . . .
H36A H -0.028185 0.453622 0.085282 0.098 Uiso 1 1 calc R U . . .
H36B H -0.063857 0.399884 0.048818 0.098 Uiso 1 1 calc R U . . .
H36C H 0.082010 0.418288 0.036607 0.098 Uiso 1 1 calc R U . . .
C37 C -0.2157(5) 0.3420(4) 0.2192(4) 0.0693(18) Uani 1 1 d . . . . .
H37A H -0.249419 0.329098 0.273381 0.104 Uiso 1 1 calc R U . . .
H37B H -0.270049 0.320207 0.200252 0.104 Uiso 1 1 calc R U . . .
H37C H -0.214861 0.399631 0.190604 0.104 Uiso 1 1 calc R U . . .
C38 C -0.1117(5) 0.1755(3) 0.3349(3) 0.0564(13) Uani 1 1 d . . . . .
H38A H -0.064236 0.165624 0.374616 0.085 Uiso 1 1 calc R U . . .
H38B H -0.121314 0.125218 0.332883 0.085 Uiso 1 1 calc R U . . .
H38C H -0.196217 0.199596 0.346464 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1476(4) 0.1321(2) 0.2492(3) 0.0446(11) Uani 1 1 d . . . . .
H39A H 0.230039 0.133211 0.214912 0.067 Uiso 1 1 calc R U . . .
H39B H 0.094993 0.092886 0.250450 0.067 Uiso 1 1 calc R U . . .
H39C H 0.161436 0.117650 0.300627 0.067 Uiso 1 1 calc R U . . .
C40 C 0.2319(5) 0.2772(3) 0.0916(3) 0.0547(13) Uani 1 1 d . . . . .
H40A H 0.238742 0.329888 0.049308 0.082 Uiso 1 1 calc R U . . .
H40B H 0.224568 0.237880 0.072648 0.082 Uiso 1 1 calc R U . . .
H40C H 0.308219 0.264026 0.113996 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3714(4) 0.6626(2) 0.3449(2) 0.0342(9) Uani 1 1 d . . . . .
C42 C 0.4267(5) 0.5893(3) 0.3875(3) 0.0447(11) Uani 1 1 d . . . . .
H42 H 0.516102 0.578965 0.375163 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3517(6) 0.5315(3) 0.4478(3) 0.0592(15) Uani 1 1 d . . . . .
H43 H 0.391045 0.482263 0.476162 0.071 Uiso 1 1 calc R U . . .
C44 C 0.2227(6) 0.5437(3) 0.4672(3) 0.0635(16) Uani 1 1 d . . . . .
H44 H 0.172977 0.503774 0.508927 0.076 Uiso 1 1 calc R U . . .
C45 C 0.1664(5) 0.6147(3) 0.4253(3) 0.0532(13) Uani 1 1 d . . . . .
H45 H 0.076670 0.623733 0.438021 0.064 Uiso 1 1 calc R U . . .
C46 C 0.2385(4) 0.6736(3) 0.3647(3) 0.0405(10) Uani 1 1 d . . . . .
H46 H 0.197393 0.722072 0.336141 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5865(4) 0.6583(2) 0.2110(2) 0.0316(8) Uani 1 1 d . . . . .
C48 C 0.7106(4) 0.6494(3) 0.1716(2) 0.0383(10) Uani 1 1 d . . . . .
H48 H 0.778756 0.674033 0.174667 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7354(5) 0.6057(3) 0.1284(2) 0.0441(11) Uani 1 1 d . . . . .
H49 H 0.819593 0.601505 0.101438 0.053 Uiso 1 1 calc R U . . .
C50 C 0.6385(5) 0.5680(3) 0.1243(2) 0.0446(11) Uani 1 1 d . . . . .
H50 H 0.655727 0.537529 0.094967 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5166(5) 0.5750(2) 0.1630(2) 0.0420(10) Uani 1 1 d . . . . .
H51 H 0.449732 0.549159 0.160250 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4896(4) 0.6194(2) 0.2062(2) 0.0356(9) Uani 1 1 d . . . . .
H52 H 0.404798 0.623416 0.232569 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1145(4) 0.1983(2) 0.4542(2) 0.0321(9) Uani 1 1 d . . . . .
C54 C 0.1101(4) 0.1180(2) 0.4706(2) 0.0388(10) Uani 1 1 d . . . . .
H54 H 0.139310 0.100382 0.430997 0.047 Uiso 1 1 calc R U . . .
C55 C 0.0638(5) 0.0636(3) 0.5440(3) 0.0485(12) Uani 1 1 d . . . . .
H55 H 0.060825 0.009516 0.553750 0.058 Uiso 1 1 calc R U . . .
C56 C 0.0220(4) 0.0870(3) 0.6030(3) 0.0510(12) Uani 1 1 d . . . . .
H56 H -0.009684 0.049426 0.652992 0.061 Uiso 1 1 calc R U . . .
C57 C 0.0265(4) 0.1655(3) 0.5886(2) 0.0457(11) Uani 1 1 d . . . . .
H57 H -0.001460 0.181941 0.629034 0.055 Uiso 1 1 calc R U . . .
C58 C 0.0716(4) 0.2207(3) 0.5156(2) 0.0359(9) Uani 1 1 d . . . . .
H58 H 0.073616 0.274663 0.506726 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3543(4) 0.1893(2) 0.3374(2) 0.0338(9) Uani 1 1 d . . . . .
C60 C 0.4315(4) 0.1712(2) 0.2784(3) 0.0380(10) Uani 1 1 d . . . . .
H60 H 0.403351 0.187647 0.231838 0.046 Uiso 1 1 calc R U . . .
C61 C 0.5474(4) 0.1301(3) 0.2870(3) 0.0482(12) Uani 1 1 d . . . . .
H61 H 0.598908 0.119779 0.245776 0.058 Uiso 1 1 calc R U . . .
C62 C 0.5902(5) 0.1035(3) 0.3543(4) 0.0578(15) Uani 1 1 d . . . . .
H62 H 0.668951 0.073759 0.360503 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5158(5) 0.1211(3) 0.4120(3) 0.0568(14) Uani 1 1 d . . . . .
H63 H 0.544391 0.103334 0.458601 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4006(4) 0.1640(3) 0.4048(3) 0.0443(11) Uani 1 1 d . . . . .
H64 H 0.352606 0.176412 0.445492 0.053 Uiso 1 1 calc R U . . .
C65 C 0.3737(6) 0.9591(3) 0.3230(3) 0.0548(14) Uani 1 1 d . . . . .
H65A H 0.311716 0.986031 0.289103 0.066 Uiso 1 1 calc R U . . .
H65B H 0.451817 0.989772 0.301656 0.066 Uiso 1 1 calc R U . . .
C66 C 0.3166(5) 0.9534(3) 0.4029(3) 0.0620(16) Uani 1 1 d . . . . .
H66A H 0.235918 0.986061 0.403537 0.074 Uiso 1 1 calc R U . . .
H66B H 0.376922 0.971196 0.422336 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2906(6) 0.8598(4) 0.4536(3) 0.0683(16) Uani 1 1 d . . . . .
H67A H 0.350861 0.834677 0.488788 0.082 Uiso 1 1 calc R U . . .
H67B H 0.202134 0.852420 0.483479 0.082 Uiso 1 1 calc R U . . .
C68 C 0.3124(5) 0.8251(4) 0.3943(4) 0.078(2) Uani 1 1 d . . . . .
H68A H 0.349219 0.770083 0.414397 0.094 Uiso 1 1 calc R U . . .
H68B H 0.231491 0.825248 0.379065 0.094 Uiso 1 1 calc R U . . .
C69 C -0.1516(4) 0.4612(3) 0.2954(3) 0.0530(13) Uani 1 1 d . . . . .
H69A H -0.152934 0.474725 0.241541 0.064 Uiso 1 1 calc R U . . .
H69B H -0.111515 0.504274 0.297487 0.064 Uiso 1 1 calc R U . . .
C70 C -0.2859(5) 0.4515(3) 0.3421(4) 0.0728(18) Uani 1 1 d . . . . .
H70A H -0.348076 0.456042 0.310846 0.087 Uiso 1 1 calc R U . . .
H70B H -0.309293 0.491912 0.363107 0.087 Uiso 1 1 calc R U . . .
C71 C -0.2820(6) 0.3644(4) 0.4088(4) 0.0768(18) Uani 1 1 d . . . . .
H71A H -0.327781 0.364337 0.458393 0.092 Uiso 1 1 calc R U . . .
H71B H -0.321432 0.326606 0.398437 0.092 Uiso 1 1 calc R U . . .
C72 C -0.1400(6) 0.3429(4) 0.4088(3) 0.083(2) Uani 1 1 d . . . . .
H72A H -0.109745 0.360970 0.441819 0.099 Uiso 1 1 calc R U . . .
H72B H -0.122217 0.284979 0.426044 0.099 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 N2 2.272(3) . ?
Th1 N1 2.338(3) . ?
Th1 O1 2.543(3) . ?
Th1 C11 2.819(4) . ?
Th1 C1 2.827(4) . ?
Th1 C12 2.835(4) . ?
Th1 C2 2.837(4) . ?
Th1 C15 2.840(4) . ?
Th1 C3 2.844(4) . ?
Th1 C14 2.855(4) . ?
Th1 C13 2.857(4) . ?
Th1 C4 2.859(4) . ?
Th2 N4 2.258(3) . ?
Th2 N3 2.342(3) . ?
Th2 O2 2.537(3) . ?
Th2 C23 2.802(4) . ?
Th2 C24 2.808(4) . ?
Th2 C33 2.813(4) . ?
Th2 C32 2.838(4) . ?
Th2 C31 2.840(4) . ?
Th2 C25 2.844(4) . ?
Th2 C35 2.846(4) . ?
Th2 C34 2.852(4) . ?
Th2 C22 2.854(4) . ?
O1 C65 1.452(5) . ?
O1 C68 1.494(6) . ?
O1S C3S 1.370(7) . ?
O1S C1S 1.450(8) . ?
O2 C69 1.459(5) . ?
O2 C72 1.488(6) . ?
N1 C41 1.387(5) . ?
N1 N2 1.469(4) . ?
N2 C47 1.386(5) . ?
N3 C53 1.393(5) . ?
N3 N4 1.468(4) . ?
N4 C59 1.383(5) . ?
C1 C2 1.413(5) . ?
C1 C5 1.413(6) . ?
C1 C6 1.497(6) . ?
C1S C2S 1.451(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2 C3 1.401(6) . ?
C2 C7 1.501(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.419(6) . ?
C3 C8 1.518(6) . ?
C3S C4S 1.464(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4 C5 1.402(6) . ?
C4 C9 1.508(6) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C10 1.508(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.411(6) . ?
C11 C12 1.420(6) . ?
C11 C16 1.512(6) . ?
C12 C13 1.422(6) . ?
C12 C17 1.496(7) . ?
C13 C14 1.412(7) . ?
C13 C18 1.506(6) . ?
C14 C15 1.417(6) . ?
C14 C19 1.511(6) . ?
C15 C20 1.496(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.385(6) . ?
C21 C22 1.407(5) . ?
C21 C26 1.507(6) . ?
C22 C23 1.419(5) . ?
C22 C27 1.501(6) . ?
C23 C24 1.416(6) . ?
C23 C28 1.499(5) . ?
C24 C25 1.456(6) . ?
C24 C29 1.509(6) . ?
C25 C30 1.515(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.405(6) . ?
C31 C35 1.417(6) . ?
C31 C36 1.505(6) . ?
C32 C33 1.419(6) . ?
C32 C37 1.499(6) . ?
C33 C34 1.406(6) . ?
C33 C38 1.515(6) . ?
C34 C35 1.401(5) . ?
C34 C39 1.503(5) . ?
C35 C40 1.507(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.400(6) . ?
C41 C46 1.404(6) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.401(6) . ?
C47 C48 1.408(6) . ?
C48 C49 1.382(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.401(6) . ?
C53 C58 1.411(5) . ?
C54 C55 1.389(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.403(6) . ?
C59 C60 1.406(6) . ?
C60 C61 1.379(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.370(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.522(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.627(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.532(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.510(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.599(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.528(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 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
N2 Th1 N1 37.12(11) . . ?
N2 Th1 O1 120.81(11) . . ?
N1 Th1 O1 86.48(10) . . ?
N2 Th1 C11 87.07(13) . . ?
N1 Th1 C11 96.37(13) . . ?
O1 Th1 C11 124.93(11) . . ?
N2 Th1 C1 87.73(12) . . ?
N1 Th1 C1 98.58(12) . . ?
O1 Th1 C1 84.69(10) . . ?
C11 Th1 C1 147.57(13) . . ?
N2 Th1 C12 114.46(13) . . ?
N1 Th1 C12 124.02(13) . . ?
O1 Th1 C12 112.58(11) . . ?
C11 Th1 C12 29.10(13) . . ?
C1 Th1 C12 133.71(13) . . ?
N2 Th1 C2 116.31(12) . . ?
N1 Th1 C2 123.62(12) . . ?
O1 Th1 C2 74.28(10) . . ?
C11 Th1 C2 138.09(14) . . ?
C1 Th1 C2 28.88(11) . . ?
C12 Th1 C2 112.28(13) . . ?
N2 Th1 C15 85.48(12) . . ?
N1 Th1 C15 77.78(13) . . ?
O1 Th1 C15 101.49(11) . . ?
C11 Th1 C15 28.87(13) . . ?
C1 Th1 C15 172.52(12) . . ?
C12 Th1 C15 47.73(14) . . ?
C2 Th1 C15 157.09(12) . . ?
N2 Th1 C3 119.83(12) . . ?
N1 Th1 C3 145.07(12) . . ?
O1 Th1 C3 96.07(11) . . ?
C11 Th1 C3 110.05(14) . . ?
C1 Th1 C3 47.38(12) . . ?
C12 Th1 C3 87.13(13) . . ?
C2 Th1 C3 28.55(12) . . ?
C15 Th1 C3 134.85(13) . . ?
N2 Th1 C14 111.45(12) . . ?
N1 Th1 C14 92.08(13) . . ?
O1 Th1 C14 77.54(11) . . ?
C11 Th1 C14 47.45(12) . . ?
C1 Th1 C14 158.67(12) . . ?
C12 Th1 C14 47.44(13) . . ?
C2 Th1 C14 131.96(12) . . ?
C15 Th1 C14 28.81(12) . . ?
C3 Th1 C14 122.55(13) . . ?
N2 Th1 C13 131.94(12) . . ?
N1 Th1 C13 120.52(13) . . ?
O1 Th1 C13 83.97(11) . . ?
C11 Th1 C13 47.69(12) . . ?
C1 Th1 C13 138.32(12) . . ?
C12 Th1 C13 28.93(13) . . ?
C2 Th1 C13 109.63(12) . . ?
C15 Th1 C13 47.55(13) . . ?
C3 Th1 C13 94.35(13) . . ?
C14 Th1 C13 28.63(13) . . ?
N2 Th1 C4 92.83(13) . . ?
N1 Th1 C4 125.71(13) . . ?
O1 Th1 C4 121.41(11) . . ?
C11 Th1 C4 100.98(13) . . ?
C1 Th1 C4 47.37(12) . . ?
C12 Th1 C4 89.52(14) . . ?
C2 Th1 C4 47.28(12) . . ?
C15 Th1 C4 129.83(13) . . ?
C3 Th1 C4 28.82(13) . . ?
C14 Th1 C4 135.99(14) . . ?
C13 Th1 C4 108.85(14) . . ?
N4 Th2 N3 37.16(10) . . ?
N4 Th2 O2 121.72(10) . . ?
N3 Th2 O2 86.50(10) . . ?
N4 Th2 C23 86.13(12) . . ?
N3 Th2 C23 99.29(12) . . ?
O2 Th2 C23 126.98(10) . . ?
N4 Th2 C24 83.31(13) . . ?
N3 Th2 C24 79.66(12) . . ?
O2 Th2 C24 104.22(11) . . ?
C23 Th2 C24 29.23(11) . . ?
N4 Th2 C33 87.71(12) . . ?
N3 Th2 C33 96.78(11) . . ?
O2 Th2 C33 85.68(11) . . ?
C23 Th2 C33 144.18(11) . . ?
C24 Th2 C33 169.15(12) . . ?
N4 Th2 C32 116.43(12) . . ?
N3 Th2 C32 122.10(13) . . ?
O2 Th2 C32 75.03(11) . . ?
C23 Th2 C32 135.60(13) . . ?
C24 Th2 C32 157.75(13) . . ?
C33 Th2 C32 29.08(11) . . ?
N4 Th2 C31 119.46(11) . . ?
N3 Th2 C31 143.44(12) . . ?
O2 Th2 C31 96.77(11) . . ?
C23 Th2 C31 107.24(12) . . ?
C24 Th2 C31 133.49(13) . . ?
C33 Th2 C31 47.58(12) . . ?
C32 Th2 C31 28.66(13) . . ?
N4 Th2 C25 110.10(14) . . ?
N3 Th2 C25 93.69(13) . . ?
O2 Th2 C25 78.97(10) . . ?
C23 Th2 C25 48.20(11) . . ?
C24 Th2 C25 29.84(13) . . ?
C33 Th2 C25 160.83(13) . . ?
C32 Th2 C25 133.41(14) . . ?
C31 Th2 C25 122.74(14) . . ?
N4 Th2 C35 92.30(11) . . ?
N3 Th2 C35 124.29(11) . . ?
O2 Th2 C35 122.31(10) . . ?
C23 Th2 C35 97.49(11) . . ?
C24 Th2 C35 126.59(12) . . ?
C33 Th2 C35 47.54(11) . . ?
C32 Th2 C35 47.47(12) . . ?
C31 Th2 C35 28.86(12) . . ?
C25 Th2 C35 134.79(12) . . ?
N4 Th2 C34 73.72(11) . . ?
N3 Th2 C34 98.54(11) . . ?
O2 Th2 C34 114.39(10) . . ?
C23 Th2 C34 116.62(11) . . ?
C24 Th2 C34 141.21(12) . . ?
C33 Th2 C34 28.73(11) . . ?
C32 Th2 C34 47.26(11) . . ?
C31 Th2 C34 47.08(11) . . ?
C25 Th2 C34 162.28(12) . . ?
C35 Th2 C34 28.46(11) . . ?
N4 Th2 C22 114.05(12) . . ?
N3 Th2 C22 126.38(12) . . ?
O2 Th2 C22 112.39(10) . . ?
C23 Th2 C22 29.04(11) . . ?
C24 Th2 C22 47.70(12) . . ?
C33 Th2 C22 132.71(11) . . ?
C32 Th2 C22 111.34(12) . . ?
C31 Th2 C22 85.99(12) . . ?
C25 Th2 C22 46.97(11) . . ?
C35 Th2 C22 88.32(11) . . ?
C34 Th2 C22 115.37(11) . . ?
C65 O1 C68 108.4(3) . . ?
C65 O1 Th1 129.4(3) . . ?
C68 O1 Th1 122.1(2) . . ?
C3S O1S C1S 114.8(5) . . ?
C69 O2 C72 108.8(3) . . ?
C69 O2 Th2 127.5(3) . . ?
C72 O2 Th2 123.6(2) . . ?
C41 N1 N2 116.3(3) . . ?
C41 N1 Th1 147.1(3) . . ?
N2 N1 Th1 69.03(18) . . ?
C47 N2 N1 117.9(3) . . ?
C47 N2 Th1 143.1(3) . . ?
N1 N2 Th1 73.85(18) . . ?
C53 N3 N4 116.3(3) . . ?
C53 N3 Th2 144.5(3) . . ?
N4 N3 Th2 68.31(17) . . ?
C59 N4 N3 118.5(3) . . ?
C59 N4 Th2 149.8(3) . . ?
N3 N4 Th2 74.53(17) . . ?
C2 C1 C5 107.6(4) . . ?
C2 C1 C6 126.6(4) . . ?
C5 C1 C6 125.5(4) . . ?
C2 C1 Th1 76.0(2) . . ?
C5 C1 Th1 77.2(2) . . ?
C6 C1 Th1 118.3(3) . . ?
O1S C1S C2S 109.9(6) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 C7 126.0(4) . . ?
C1 C2 C7 125.2(4) . . ?
C3 C2 Th1 76.0(2) . . ?
C1 C2 Th1 75.2(2) . . ?
C7 C2 Th1 122.6(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 C8 124.1(4) . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 Th1 75.4(2) . . ?
C4 C3 Th1 76.2(2) . . ?
C8 C3 Th1 122.9(3) . . ?
O1S C3S C4S 111.4(5) . . ?
O1S C3S H3SA 109.4 . . ?
C4S C3S H3SA 109.4 . . ?
O1S C3S H3SB 109.4 . . ?
C4S C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
C5 C4 C3 107.6(4) . . ?
C5 C4 C9 125.0(5) . . ?
C3 C4 C9 126.9(5) . . ?
C5 C4 Th1 76.1(2) . . ?
C3 C4 Th1 75.0(2) . . ?
C9 C4 Th1 121.8(3) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 C10 127.5(4) . . ?
C1 C5 C10 123.5(4) . . ?
C4 C5 Th1 75.5(2) . . ?
C1 C5 Th1 74.1(2) . . ?
C10 C5 Th1 123.0(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.4(4) . . ?
C15 C11 C16 126.1(4) . . ?
C12 C11 C16 124.8(5) . . ?
C15 C11 Th1 76.4(2) . . ?
C12 C11 Th1 76.1(2) . . ?
C16 C11 Th1 121.2(3) . . ?
C11 C12 C13 107.7(4) . . ?
C11 C12 C17 124.8(4) . . ?
C13 C12 C17 126.0(5) . . ?
C11 C12 Th1 74.8(2) . . ?
C13 C12 Th1 76.4(2) . . ?
C17 C12 Th1 125.7(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 127.4(4) . . ?
C12 C13 C18 124.1(5) . . ?
C14 C13 Th1 75.6(2) . . ?
C12 C13 Th1 74.7(2) . . ?
C18 C13 Th1 123.5(3) . . ?
C13 C14 C15 108.5(4) . . ?
C13 C14 C19 127.9(4) . . ?
C15 C14 C19 123.2(4) . . ?
C13 C14 Th1 75.8(2) . . ?
C15 C14 Th1 75.0(2) . . ?
C19 C14 Th1 120.7(3) . . ?
C11 C15 C14 107.7(4) . . ?
C11 C15 C20 127.0(4) . . ?
C14 C15 C20 125.0(4) . . ?
C11 C15 Th1 74.7(2) . . ?
C14 C15 Th1 76.2(2) . . ?
C20 C15 Th1 119.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.8(4) . . ?
C25 C21 C26 125.4(4) . . ?
C22 C21 C26 125.0(4) . . ?
C25 C21 Th2 74.9(2) . . ?
C22 C21 Th2 75.1(2) . . ?
C26 C21 Th2 124.3(3) . . ?
C21 C22 C23 108.5(4) . . ?
C21 C22 C27 125.4(4) . . ?
C23 C22 C27 124.6(4) . . ?
C21 C22 Th2 76.4(2) . . ?
C23 C22 Th2 73.4(2) . . ?
C27 C22 Th2 127.1(3) . . ?
C24 C23 C22 107.8(3) . . ?
C24 C23 C28 126.7(4) . . ?
C22 C23 C28 124.6(4) . . ?
C24 C23 Th2 75.6(2) . . ?
C22 C23 Th2 77.5(2) . . ?
C28 C23 Th2 121.8(3) . . ?
C23 C24 C25 106.8(4) . . ?
C23 C24 C29 126.4(4) . . ?
C25 C24 C29 126.5(4) . . ?
C23 C24 Th2 75.2(2) . . ?
C25 C24 Th2 76.5(2) . . ?
C29 C24 Th2 119.1(3) . . ?
C21 C25 C24 108.0(3) . . ?
C21 C25 C30 130.9(5) . . ?
C24 C25 C30 120.9(5) . . ?
C21 C25 Th2 77.0(2) . . ?
C24 C25 Th2 73.7(2) . . ?
C30 C25 Th2 119.2(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.3(4) . . ?
C32 C31 C36 124.9(4) . . ?
C35 C31 C36 125.9(5) . . ?
C32 C31 Th2 75.6(2) . . ?
C35 C31 Th2 75.8(2) . . ?
C36 C31 Th2 123.3(3) . . ?
C31 C32 C33 107.7(3) . . ?
C31 C32 C37 126.0(4) . . ?
C33 C32 C37 125.3(5) . . ?
C31 C32 Th2 75.8(2) . . ?
C33 C32 Th2 74.5(2) . . ?
C37 C32 Th2 124.6(3) . . ?
C34 C33 C32 107.7(4) . . ?
C34 C33 C38 124.8(4) . . ?
C32 C33 C38 127.4(4) . . ?
C34 C33 Th2 77.2(2) . . ?
C32 C33 Th2 76.4(2) . . ?
C38 C33 Th2 116.7(3) . . ?
C35 C34 C33 108.7(3) . . ?
C35 C34 C39 127.1(4) . . ?
C33 C34 C39 123.7(4) . . ?
C35 C34 Th2 75.5(2) . . ?
C33 C34 Th2 74.1(2) . . ?
C39 C34 Th2 123.0(3) . . ?
C34 C35 C31 107.6(4) . . ?
C34 C35 C40 124.7(4) . . ?
C31 C35 C40 127.2(4) . . ?
C34 C35 Th2 76.0(2) . . ?
C31 C35 Th2 75.4(2) . . ?
C40 C35 Th2 121.2(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 124.7(4) . . ?
N1 C41 C46 118.1(4) . . ?
C42 C41 C46 117.1(4) . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 118.7(5) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
N2 C47 C52 124.8(4) . . ?
N2 C47 C48 117.9(4) . . ?
C52 C47 C48 117.3(4) . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 121.1(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
N3 C53 C54 124.8(4) . . ?
N3 C53 C58 118.3(4) . . ?
C54 C53 C58 116.9(4) . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 120.9(5) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C55 119.3(4) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C53 121.2(4) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
N4 C59 C64 124.8(4) . . ?
N4 C59 C60 117.9(4) . . ?
C64 C59 C60 117.2(4) . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 121.3(5) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 118.1(4) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
C62 C63 C64 122.2(5) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C59 120.2(4) . . ?
C63 C64 H64 119.9 . . ?
C59 C64 H64 119.9 . . ?
O1 C65 C66 107.3(4) . . ?
O1 C65 H65A 110.2 . . ?
C66 C65 H65A 110.2 . . ?
O1 C65 H65B 110.2 . . ?
C66 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C65 C66 C67 104.4(4) . . ?
C65 C66 H66A 110.9 . . ?
C67 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C67 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C68 C67 C66 104.0(5) . . ?
C68 C67 H67A 111.0 . . ?
C66 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
C66 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
O1 C68 C67 103.9(4) . . ?
O1 C68 H68A 111.0 . . ?
C67 C68 H68A 111.0 . . ?
O1 C68 H68B 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
O2 C69 C70 107.6(4) . . ?
O2 C69 H69A 110.2 . . ?
C70 C69 H69A 110.2 . . ?
O2 C69 H69B 110.2 . . ?
C70 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
C69 C70 C71 104.4(4) . . ?
C69 C70 H70A 110.9 . . ?
C71 C70 H70A 110.9 . . ?
C69 C70 H70B 110.9 . . ?
C71 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C72 C71 C70 104.5(5) . . ?
C72 C71 H71A 110.8 . . ?
C70 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
C70 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
O2 C72 C71 102.7(4) . . ?
O2 C72 H72A 111.2 . . ?
C71 C72 H72A 111.2 . . ?
O2 C72 H72B 111.2 . . ?
C71 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?

_refine_diff_density_max         3.074
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.118

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2501697'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H55 Al N2 U'
_chemical_formula_sum            'C42 H55 Al N2 U'
_chemical_formula_weight         852.89
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   10.5082(3)
_cell_length_b                   19.3141(6)
_cell_length_c                   18.1476(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.9368(12)
_cell_angle_gamma                90
_cell_volume                     3678.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102546
_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         27.495
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6946
_reflns_number_total             8449
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.158
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.0403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.84014(2) 0.14224(2) 0.81947(2) 0.01868(3) Uani 1 1 d . . . . .
Al1 Al 1.03819(9) 0.20934(5) 0.72186(5) 0.02078(19) Uani 1 1 d . . . . .
N1 N 0.9568(2) 0.23792(13) 0.80370(14) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.9719(2) 0.12201(13) 0.72977(13) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.8220(3) 0.09294(19) 0.96426(17) 0.0297(8) Uani 1 1 d . . . . .
C2 C 0.9336(3) 0.13424(18) 0.96433(17) 0.0302(7) Uani 1 1 d . . . . .
C3 C 1.0230(3) 0.09946(19) 0.92172(18) 0.0315(8) Uani 1 1 d . . . . .
C4 C 0.9671(3) 0.03727(18) 0.89582(18) 0.0306(8) Uani 1 1 d . . . . .
C5 C 0.8438(3) 0.03319(18) 0.92138(18) 0.0294(7) Uani 1 1 d . . . . .
C6 C 0.7123(4) 0.1063(3) 1.0124(2) 0.0510(11) Uani 1 1 d . . . . .
H6A H 0.674352 0.151451 0.999898 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.742957 0.106247 1.064287 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.647956 0.069989 1.004291 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.9549(5) 0.1982(2) 1.0105(2) 0.0537(12) Uani 1 1 d . . . . .
H7A H 1.030544 0.222669 0.994772 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.967657 0.185042 1.062551 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.880407 0.228574 1.004426 0.081 Uiso 1 1 calc GR . . . .
C8 C 1.1585(3) 0.1222(3) 0.9111(2) 0.0556(13) Uani 1 1 d . . . . .
H8A H 1.174057 0.122701 0.858311 0.083 Uiso 1 1 calc GR . . . .
H8B H 1.217613 0.089912 0.936572 0.083 Uiso 1 1 calc GR . . . .
H8C H 1.171506 0.168815 0.931486 0.083 Uiso 1 1 calc GR . . . .
C9 C 1.0331(5) -0.0211(2) 0.8579(2) 0.0547(12) Uani 1 1 d . . . . .
H9A H 0.981347 -0.035575 0.814116 0.082 Uiso 1 1 calc GR . . . .
H9B H 1.044152 -0.060367 0.891881 0.082 Uiso 1 1 calc GR . . . .
H9C H 1.116693 -0.005432 0.843059 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.7604(4) -0.0296(2) 0.9113(2) 0.0514(11) Uani 1 1 d . . . . .
H10A H 0.685006 -0.024366 0.940506 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.808039 -0.070874 0.927889 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.733626 -0.034615 0.859081 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.6460(3) 0.21804(17) 0.74931(17) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.5942(3) 0.19720(17) 0.81690(17) 0.0240(7) Uani 1 1 d . . . . .
C13 C 0.5720(3) 0.12455(17) 0.81327(17) 0.0253(7) Uani 1 1 d . . . . .
C14 C 0.6108(3) 0.10050(17) 0.74401(18) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.6567(3) 0.15818(17) 0.70459(17) 0.0239(7) Uani 1 1 d . . . . .
C16 C 0.6680(3) 0.29103(17) 0.72421(19) 0.0290(7) Uani 1 1 d . . . . .
H16A H 0.628540 0.323413 0.757768 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.630152 0.297205 0.674164 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.759825 0.300054 0.724317 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.5592(3) 0.24347(19) 0.87927(19) 0.0342(8) Uani 1 1 d . . . . .
H17A H 0.624943 0.240314 0.919444 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.477073 0.228875 0.897274 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.552887 0.291416 0.861787 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.4928(3) 0.0831(2) 0.8640(2) 0.0375(9) Uani 1 1 d . . . . .
H18A H 0.535277 0.038864 0.875349 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.408784 0.074283 0.839896 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.482878 0.108955 0.909762 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.5864(3) 0.02907(18) 0.7146(2) 0.0346(8) Uani 1 1 d . . . . .
H19A H 0.595746 0.028818 0.661164 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.499640 0.014836 0.725143 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.647703 -0.003211 0.738281 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.6926(3) 0.15824(18) 0.62594(17) 0.0305(8) Uani 1 1 d . . . . .
H20A H 0.784331 0.166470 0.623884 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.645744 0.194961 0.598935 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.671117 0.113334 0.603434 0.046 Uiso 1 1 calc GR . . . .
C21 C 1.0241(3) 0.26793(17) 0.61351(17) 0.0252(7) Uani 1 1 d . . . . .
C22 C 1.0985(3) 0.20767(17) 0.60076(17) 0.0244(7) Uani 1 1 d . . . . .
C23 C 1.2089(3) 0.21082(17) 0.64878(18) 0.0262(7) Uani 1 1 d . . . . .
C24 C 1.2043(3) 0.27354(17) 0.69068(18) 0.0261(7) Uani 1 1 d . . . . .
C25 C 1.0902(3) 0.30902(16) 0.66800(18) 0.0261(7) Uani 1 1 d . . . . .
C26 C 0.9065(3) 0.29071(19) 0.56925(19) 0.0336(8) Uani 1 1 d . . . . .
H26A H 0.872780 0.251841 0.539529 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.928052 0.328949 0.536661 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.841968 0.306190 0.602749 0.050 Uiso 1 1 calc GR . . . .
C27 C 1.0652(4) 0.15165(18) 0.54572(18) 0.0344(8) Uani 1 1 d . . . . .
H27A H 1.111327 0.109202 0.559880 0.052 Uiso 1 1 calc GR . . . .
H27B H 1.089321 0.166356 0.496662 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.973297 0.142844 0.544684 0.052 Uiso 1 1 calc GR . . . .
C28 C 1.3252(3) 0.16505(19) 0.6475(2) 0.0368(9) Uani 1 1 d . . . . .
H28A H 1.356970 0.155439 0.698186 0.055 Uiso 1 1 calc GR . . . .
H28B H 1.391612 0.188576 0.620910 0.055 Uiso 1 1 calc GR . . . .
H28C H 1.302605 0.121418 0.622566 0.055 Uiso 1 1 calc GR . . . .
C29 C 1.3131(3) 0.3016(2) 0.7380(2) 0.0390(9) Uani 1 1 d . . . . .
H29A H 1.282960 0.339638 0.768208 0.059 Uiso 1 1 calc GR . . . .
H29B H 1.379398 0.318658 0.706511 0.059 Uiso 1 1 calc GR . . . .
H29C H 1.348304 0.264772 0.770119 0.059 Uiso 1 1 calc GR . . . .
C30 C 1.0491(4) 0.37891(17) 0.6939(2) 0.0353(8) Uani 1 1 d . . . . .
H30A H 0.959542 0.376920 0.706500 0.053 Uiso 1 1 calc GR . . . .
H30B H 1.058776 0.412979 0.654574 0.053 Uiso 1 1 calc GR . . . .
H30C H 1.101947 0.392482 0.737570 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.9765(3) 0.29375(16) 0.85215(16) 0.0226(6) Uani 1 1 d . . . . .
C32 C 1.0984(3) 0.31252(19) 0.88049(18) 0.0311(8) Uani 1 1 d . . . . .
H32 H 1.170640 0.288688 0.863867 0.037 Uiso 1 1 calc R . . . .
C33 C 1.1159(4) 0.36461(19) 0.93180(19) 0.0365(8) Uani 1 1 d . . . . .
H33 H 1.199664 0.375837 0.950191 0.044 Uiso 1 1 calc R . . . .
C34 C 1.0135(4) 0.40069(19) 0.9568(2) 0.0410(9) Uani 1 1 d . . . . .
H34 H 1.026067 0.436597 0.992220 0.049 Uiso 1 1 calc R . . . .
C35 C 0.8940(4) 0.3840(2) 0.9299(2) 0.0455(10) Uani 1 1 d . . . . .
H35 H 0.822870 0.408625 0.946801 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8745(3) 0.33147(19) 0.87822(19) 0.0326(8) Uani 1 1 d . . . . .
H36 H 0.790218 0.320992 0.860222 0.039 Uiso 1 1 calc R . . . .
C37 C 1.0064(3) 0.06049(16) 0.69530(17) 0.0230(7) Uani 1 1 d . . . . .
C38 C 0.9160(3) 0.01633(18) 0.6615(2) 0.0328(8) Uani 1 1 d . . . . .
H38 H 0.828420 0.028567 0.661134 0.039 Uiso 1 1 calc R . . . .
C39 C 0.9510(4) -0.0447(2) 0.6287(2) 0.0428(10) Uani 1 1 d . . . . .
H39 H 0.886919 -0.073906 0.606782 0.051 Uiso 1 1 calc R . . . .
C40 C 1.0767(4) -0.06410(19) 0.6271(2) 0.0405(9) Uani 1 1 d . . . . .
H40 H 1.100135 -0.105610 0.603215 0.049 Uiso 1 1 calc R . . . .
C41 C 1.1681(3) -0.02193(18) 0.66101(19) 0.0323(8) Uani 1 1 d . . . . .
H41 H 1.255393 -0.034742 0.660924 0.039 Uiso 1 1 calc R . . . .
C42 C 1.1338(3) 0.03879(16) 0.69509(17) 0.0255(7) Uani 1 1 d . . . . .
H42 H 1.198161 0.066538 0.718979 0.031 Uiso 1 1 calc R . . . .


_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 N1 2.244(3) . ?
U1 N2 2.225(2) . ?
U1 C1 2.810(3) . ?
U1 C2 2.763(3) . ?
U1 C3 2.730(3) . ?
U1 C4 2.760(3) . ?
U1 C5 2.802(3) . ?
U1 C11 2.768(3) . ?
U1 C12 2.792(3) . ?
U1 C13 2.835(3) . ?
U1 C14 2.828(3) . ?
U1 C15 2.783(3) . ?
Al1 N1 1.836(3) . ?
Al1 N2 1.833(3) . ?
Al1 C21 2.267(3) . ?
Al1 C22 2.318(3) . ?
Al1 C23 2.285(3) . ?
Al1 C24 2.237(3) . ?
Al1 C25 2.240(3) . ?
N1 C31 1.400(4) . ?
N2 C37 1.399(4) . ?
C1 C2 1.418(5) . ?
C1 C5 1.417(5) . ?
C1 C6 1.504(5) . ?
C2 C3 1.416(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.407(5) . ?
C3 C8 1.512(5) . ?
C4 C5 1.400(5) . ?
C4 C9 1.509(5) . ?
C5 C10 1.502(5) . ?
C11 C12 1.425(4) . ?
C11 C15 1.420(4) . ?
C11 C16 1.503(4) . ?
C12 C13 1.423(5) . ?
C12 C17 1.502(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.503(5) . ?
C14 C15 1.421(4) . ?
C14 C19 1.497(5) . ?
C15 C20 1.495(4) . ?
C21 C22 1.427(4) . ?
C21 C25 1.421(5) . ?
C21 C26 1.505(4) . ?
C22 C23 1.417(5) . ?
C22 C27 1.502(5) . ?
C23 C24 1.432(5) . ?
C23 C28 1.509(4) . ?
C24 C25 1.423(4) . ?
C24 C29 1.495(5) . ?
C25 C30 1.500(5) . ?
C31 C32 1.403(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.377(5) . ?
C33 C34 1.378(5) . ?
C34 C35 1.363(6) . ?
C35 C36 1.390(5) . ?
C37 C38 1.395(5) . ?
C37 C42 1.403(4) . ?
C38 C39 1.379(5) . ?
C39 C40 1.375(5) . ?
C40 C41 1.380(5) . ?
C41 C42 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C1 117.51(10) . . ?
N1 U1 C2 89.86(10) . . ?
N1 U1 C3 88.04(10) . . ?
N1 U1 C4 114.56(10) . . ?
N1 U1 C5 135.57(10) . . ?
N1 U1 C11 84.29(9) . . ?
N1 U1 C12 101.32(9) . . ?
N1 U1 C13 129.99(9) . . ?
N1 U1 C14 129.10(9) . . ?
N1 U1 C15 100.10(9) . . ?
N2 U1 N1 71.75(9) . . ?
N2 U1 C1 134.36(9) . . ?
N2 U1 C2 118.84(10) . . ?
N2 U1 C3 90.09(10) . . ?
N2 U1 C4 86.31(9) . . ?
N2 U1 C5 111.29(10) . . ?
N2 U1 C11 103.17(9) . . ?
N2 U1 C12 131.65(9) . . ?
N2 U1 C13 127.17(9) . . ?
N2 U1 C14 98.18(9) . . ?
N2 U1 C15 84.51(9) . . ?
C1 U1 C13 83.19(9) . . ?
C1 U1 C14 105.03(10) . . ?
C2 U1 C1 29.46(10) . . ?
C2 U1 C5 48.53(10) . . ?
C2 U1 C11 133.23(10) . . ?
C2 U1 C12 108.70(10) . . ?
C2 U1 C13 109.58(10) . . ?
C2 U1 C14 134.22(10) . . ?
C2 U1 C15 156.58(10) . . ?
C3 U1 C1 48.78(10) . . ?
C3 U1 C2 29.88(10) . . ?
C3 U1 C4 29.70(11) . . ?
C3 U1 C5 48.59(10) . . ?
C3 U1 C11 161.68(10) . . ?
C3 U1 C12 138.17(10) . . ?
C3 U1 C13 130.85(10) . . ?
C3 U1 C14 142.72(10) . . ?
C3 U1 C15 168.25(10) . . ?
C4 U1 C1 48.40(10) . . ?
C4 U1 C2 48.88(10) . . ?
C4 U1 C5 29.15(10) . . ?
C4 U1 C11 160.95(10) . . ?
C4 U1 C12 135.29(10) . . ?
C4 U1 C13 112.65(10) . . ?
C4 U1 C14 114.31(10) . . ?
C4 U1 C15 139.08(10) . . ?
C5 U1 C1 29.25(10) . . ?
C5 U1 C13 85.16(10) . . ?
C5 U1 C14 95.04(10) . . ?
C11 U1 C1 121.71(9) . . ?
C11 U1 C5 133.32(10) . . ?
C11 U1 C12 29.70(9) . . ?
C11 U1 C13 48.53(9) . . ?
C11 U1 C14 48.55(9) . . ?
C11 U1 C15 29.65(9) . . ?
C12 U1 C1 92.14(9) . . ?
C12 U1 C5 106.15(10) . . ?
C12 U1 C13 29.29(9) . . ?
C12 U1 C14 48.32(9) . . ?
C14 U1 C13 29.03(9) . . ?
C15 U1 C1 131.32(10) . . ?
C15 U1 C5 124.27(10) . . ?
C15 U1 C12 48.73(9) . . ?
C15 U1 C13 48.29(9) . . ?
C15 U1 C14 29.34(9) . . ?
N1 Al1 U1 46.09(8) . . ?
N1 Al1 C21 122.62(12) . . ?
N1 Al1 C22 158.76(12) . . ?
N1 Al1 C23 151.35(13) . . ?
N1 Al1 C24 116.08(12) . . ?
N1 Al1 C25 103.23(12) . . ?
N2 Al1 U1 45.46(8) . . ?
N2 Al1 N1 91.07(12) . . ?
N2 Al1 C21 121.25(12) . . ?
N2 Al1 C22 100.65(12) . . ?
N2 Al1 C23 111.71(12) . . ?
N2 Al1 C24 146.54(12) . . ?
N2 Al1 C25 158.01(13) . . ?
C21 Al1 U1 133.73(9) . . ?
C21 Al1 C22 36.25(11) . . ?
C21 Al1 C23 60.58(12) . . ?
C22 Al1 U1 139.75(9) . . ?
C23 Al1 U1 155.62(9) . . ?
C23 Al1 C22 35.84(11) . . ?
C24 Al1 U1 159.32(9) . . ?
C24 Al1 C21 61.39(12) . . ?
C24 Al1 C22 60.88(12) . . ?
C24 Al1 C23 36.91(12) . . ?
C24 Al1 C25 37.07(12) . . ?
C25 Al1 U1 142.97(9) . . ?
C25 Al1 C21 36.76(12) . . ?
C25 Al1 C22 60.89(12) . . ?
C25 Al1 C23 61.28(12) . . ?
Al1 N1 U1 97.80(11) . . ?
C31 N1 U1 128.2(2) . . ?
C31 N1 Al1 132.8(2) . . ?
Al1 N2 U1 98.57(11) . . ?
C37 N2 U1 131.4(2) . . ?
C37 N2 Al1 129.6(2) . . ?
C2 C1 U1 73.42(18) . . ?
C2 C1 C6 124.1(3) . . ?
C5 C1 U1 75.04(18) . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 C6 127.5(4) . . ?
C6 C1 U1 125.1(2) . . ?
C1 C2 U1 77.12(18) . . ?
C1 C2 C7 124.2(3) . . ?
C3 C2 U1 73.77(18) . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 C7 127.6(4) . . ?
C7 C2 U1 121.4(2) . . ?
C2 C3 U1 76.35(18) . . ?
C2 C3 C8 126.0(4) . . ?
C4 C3 U1 76.35(18) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 125.8(4) . . ?
C8 C3 U1 117.4(2) . . ?
C3 C4 U1 73.95(18) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 U1 77.07(19) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 C9 124.3(4) . . ?
C9 C4 U1 122.8(2) . . ?
C1 C5 U1 75.71(18) . . ?
C1 C5 C10 127.9(3) . . ?
C4 C5 U1 73.78(18) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C10 123.3(3) . . ?
C10 C5 U1 122.6(2) . . ?
C12 C11 U1 76.10(17) . . ?
C12 C11 C16 126.7(3) . . ?
C15 C11 U1 75.77(17) . . ?
C15 C11 C12 107.9(3) . . ?
C15 C11 C16 124.9(3) . . ?
C16 C11 U1 120.9(2) . . ?
C11 C12 U1 74.20(17) . . ?
C11 C12 C17 126.8(3) . . ?
C13 C12 U1 77.02(18) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 C17 125.1(3) . . ?
C17 C12 U1 118.4(2) . . ?
C12 C13 U1 73.69(17) . . ?
C12 C13 C18 126.3(3) . . ?
C14 C13 U1 75.19(17) . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 C18 124.1(3) . . ?
C18 C13 U1 128.3(2) . . ?
C13 C14 U1 75.78(18) . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 C19 124.4(3) . . ?
C15 C14 U1 73.60(17) . . ?
C15 C14 C19 126.8(3) . . ?
C19 C14 U1 124.2(2) . . ?
C11 C15 U1 74.58(17) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 125.2(3) . . ?
C14 C15 U1 77.06(17) . . ?
C14 C15 C20 126.1(3) . . ?
C20 C15 U1 121.1(2) . . ?
C22 C21 Al1 73.83(18) . . ?
C22 C21 C26 126.4(3) . . ?
C25 C21 Al1 70.57(18) . . ?
C25 C21 C22 108.4(3) . . ?
C25 C21 C26 124.5(3) . . ?
C26 C21 Al1 128.6(2) . . ?
C21 C22 Al1 69.91(17) . . ?
C21 C22 C27 125.8(3) . . ?
C23 C22 Al1 70.81(18) . . ?
C23 C22 C21 107.7(3) . . ?
C23 C22 C27 126.6(3) . . ?
C27 C22 Al1 125.1(2) . . ?
C22 C23 Al1 73.36(18) . . ?
C22 C23 C24 108.3(3) . . ?
C22 C23 C28 127.1(3) . . ?
C24 C23 Al1 69.73(18) . . ?
C24 C23 C28 123.6(3) . . ?
C28 C23 Al1 131.4(2) . . ?
C23 C24 Al1 73.37(18) . . ?
C23 C24 C29 124.4(3) . . ?
C25 C24 Al1 71.55(18) . . ?
C25 C24 C23 107.7(3) . . ?
C25 C24 C29 126.8(3) . . ?
C29 C24 Al1 129.7(2) . . ?
C21 C25 Al1 72.67(18) . . ?
C21 C25 C24 107.9(3) . . ?
C21 C25 C30 125.6(3) . . ?
C24 C25 Al1 71.38(18) . . ?
C24 C25 C30 126.5(3) . . ?
C30 C25 Al1 123.8(2) . . ?
N1 C31 C32 122.1(3) . . ?
C36 C31 N1 121.5(3) . . ?
C36 C31 C32 116.3(3) . . ?
C33 C32 C31 121.6(3) . . ?
C32 C33 C34 120.8(3) . . ?
C35 C34 C33 118.9(3) . . ?
C34 C35 C36 121.1(4) . . ?
C35 C36 C31 121.3(3) . . ?
N2 C37 C42 121.6(3) . . ?
C38 C37 N2 121.9(3) . . ?
C38 C37 C42 116.4(3) . . ?
C39 C38 C37 121.5(3) . . ?
C40 C39 C38 121.3(3) . . ?
C39 C40 C41 118.5(3) . . ?
C40 C41 C42 120.6(3) . . ?
C41 C42 C37 121.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Radioactive
