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

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

data_ja21002
_database_code_depnum_ccdc_archive 'CCDC 2353086'
loop_
_audit_author_name
_audit_author_address
'Erik T. Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H64 N4 S4 U'
_chemical_formula_sum            'C32 H64 N4 S4 U'
_chemical_formula_weight         871.14
_chemical_melting_point          483.15
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6654(2)
_cell_length_b                   11.61050(10)
_cell_length_c                   15.62010(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.2840(10)
_cell_angle_gamma                90
_cell_volume                     3905.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45033
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.2280
_cell_measurement_theta_min      4.1000
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    13.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.463
_diffrn_reflns_theta_min         4.106
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 119.00   0.50    0.10    --   47.95  57.00   0.00   74
  2  ω     82.00 119.00   0.50    0.10    --   47.95  57.00 150.00   74
  3  ω     82.00 119.00   0.50    0.10    --   47.95  57.00 -30.00   74
  4  ω     82.00 119.00   0.50    0.10    --   47.95  57.00 -60.00   74
  5  ω     82.00 119.00   0.50    0.10    --   47.95  57.00 -90.00   74
  6  ω    102.00 178.00   0.50    0.34    --  107.75  77.00-180.00  152
  7  ω     96.00 176.00   0.50    0.34    --  107.75  66.00-106.02  160
  8  ω    142.00 168.00   0.50    0.34    --  107.75  77.00 -90.00   52
  9  ω    135.00 174.00   0.50    0.34    --  107.75  30.00-120.00   78
 10  ω     93.00 178.00   0.50    0.34    --  107.75  56.00  -9.87  170
 11  ω    101.00 178.00   0.50    0.34    --  107.75  30.00 -30.00  154
 12  ω    107.00 133.00   0.50    0.34    --  107.75  30.00  60.00   52
 13  ω    101.00 174.00   0.50    0.34    --  107.75  77.00 150.00  146
 14  ω     94.00 176.00   0.50    0.34    --  107.75  15.00 120.00  164
 15  ω    142.00 170.00   0.50    0.34    --  107.75  30.00  60.00   56
 16  ω     94.00 178.00   0.50    0.34    --  107.75  15.00-180.00  168
 17  ω    107.00 178.00   0.50    0.34    --  107.75 101.00-172.00  142
 18  ω    126.00 163.00   0.50    0.34    --  107.75 125.00 -60.00   74
 19  ω    106.00 132.00   0.50    0.34    --  107.75 125.00  60.00   52
 20  ω     37.00  87.00   0.50    0.34    --  107.75 -77.00  30.00  100
 21  ω     35.00  71.00   0.50    0.34    --  107.75 -61.00  60.00   72
 22  ω     43.00  73.00   0.50    0.34    --  107.75 -61.00 120.00   60
 23  ω     36.00  64.00   0.50    0.34    --  107.75 -61.00-150.00   56
 24  ω     35.00  72.00   0.50    0.34    --  107.75 -61.00-180.00   74
 25  ω    -26.00  24.00   0.50    0.10    --   47.95 -19.00-180.00  100
 26  ω     56.00 106.00   0.50    0.34    --  107.75 -94.00 -46.76  100
 27  ω     34.00  96.00   0.50    0.10    --   47.95-125.00-180.00  124
 28  ω     40.00  73.00   0.50    0.34    --  107.75-125.00 -90.00   66
 29  ω     76.00 106.00   0.50    0.34    --  107.75-125.00 -90.00   60
 30  ω     39.00  96.00   0.50    0.34    --  107.75-109.00  21.30  114
 31  ω     49.00 107.00   0.50    0.34    --  107.75-105.00  29.30  116
 32  ω     36.00  63.00   0.50    0.34    --  107.75-125.00  90.00   54
 33  ω     35.00 106.00   0.50    0.34    --  107.75-101.00  82.00  142
 34  ω     35.00 106.00   0.50    0.34    --  107.75 -94.00 120.00  142
 35  ω     55.00  81.00   0.50    0.34    --  107.75-125.00 150.00   52
 36  ω      4.00  82.00   0.50    0.10    --   47.95-101.00  82.00  156
 37  ω     64.00 106.00   0.50    0.34    --  107.75 -94.00  30.00   84
 38  ω     36.00  90.00   0.50    0.34    --  107.75 -94.00 -60.00  108
 39  ω     44.00 106.00   0.50    0.34    --  107.75 -98.00 -70.90  124
 40  ω     43.00 106.00   0.50    0.34    --  107.75 -94.00-150.00  126
 41  ω     78.00 106.00   0.50    0.34    --  107.75 -94.00-180.00   56
 42  ω     42.00  74.00   0.50    0.34    --  107.75 -94.00-180.00   64
 43  ω     68.00 105.00   0.50    0.34    --  107.75 -94.00-120.00   74
 44  ω     35.00  77.00   0.50    0.34    --  107.75 -94.00 -90.00   84
 45  ω     35.00 105.00   0.50    0.34    --  107.75 -94.00 -30.00  140
 46  ω     47.00 106.00   0.50    0.34    --  107.75 -94.00  90.00  118
 47  ω     79.00 106.00   0.50    0.34    --  107.75 -94.00 150.00   54
 48  ω     38.00  71.00   0.50    0.34    --  107.75 -94.00 150.00   66
 49  ω   -119.00 -35.00   0.50    0.10    --  -47.95 -48.00 -64.30  168
 50  ω   -159.00 -91.00   0.50    0.34    --  -86.25 -61.00-180.00  136
 51  ω   -159.00 -85.00   0.50    0.34    --  -86.25-101.00  82.00  148
 52  ω   -119.00 -82.00   0.50    0.10    --  -47.95 -57.00 -30.00   74
 53  ω    -40.00  25.00   0.50    0.10    --  -47.95  37.00 120.00  130
 54  ω    -49.00 -14.00   0.50    0.34    --  -86.25  45.00 -60.00   70
 55  ω    -80.00  18.00   0.50    0.10    --  -47.95 101.00-172.00  196
 56  ω    -81.00 -13.00   0.50    0.34    --  -86.25 101.00-172.00  136
 57  ω    -49.00 -14.00   0.50    0.34    --  -86.25  45.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7522
_reflns_number_total             8264
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+4.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C12(H12), C19(H19), C5(H5)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C11(H11A,H11B,
 H11C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C6(H6A,H6B,H6C), C13(H13A,
 H13B,H13C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74619(2) 0.50050(2) 0.33332(2) 0.01386(4) Uani 1 1 d . . . . .
S3 S 0.81284(3) 0.34466(5) 0.44115(4) 0.01822(12) Uani 1 1 d . . . . .
S4 S 0.82554(3) 0.60821(6) 0.23070(4) 0.01997(13) Uani 1 1 d . . . . .
S2 S 0.66877(3) 0.56471(5) 0.18768(4) 0.01879(12) Uani 1 1 d . . . . .
S1 S 0.67733(3) 0.48076(6) 0.47237(4) 0.01986(13) Uani 1 1 d . . . . .
N2 N 0.65330(10) 0.37345(19) 0.27065(14) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.68878(11) 0.6743(2) 0.39156(14) 0.0204(5) Uani 1 1 d . . . . .
N4 N 0.83972(10) 0.62315(19) 0.39814(14) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.80278(10) 0.32513(19) 0.27429(13) 0.0174(4) Uani 1 1 d . . . . .
C15 C 0.62421(12) 0.2636(2) 0.29789(17) 0.0196(5) Uani 1 1 d . . . . .
C26 C 0.93483(12) 0.6789(3) 0.32535(18) 0.0228(6) Uani 1 1 d . . . . .
H26 H 0.9545 0.6936 0.3853 0.027 Uiso 1 1 calc R U . . .
C24 C 0.76336(13) 0.3416(2) 0.12252(16) 0.0221(5) Uani 1 1 d . . . . .
H24A H 0.7214 0.3234 0.1365 0.033 Uiso 1 1 calc R U . . .
H24B H 0.7679 0.3159 0.0638 0.033 Uiso 1 1 calc R U . . .
H24C H 0.7701 0.4250 0.1267 0.033 Uiso 1 1 calc R U . . .
C10 C 0.72857(14) 0.8249(2) 0.30324(19) 0.0257(6) Uani 1 1 d . . . . .
H10A H 0.7703 0.8071 0.3309 0.039 Uiso 1 1 calc R U . . .
H10B H 0.7262 0.9067 0.2877 0.039 Uiso 1 1 calc R U . . .
H10C H 0.7198 0.7780 0.2512 0.039 Uiso 1 1 calc R U . . .
C8 C 0.68067(14) 0.7983(2) 0.36567(18) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.86826(12) 0.6383(2) 0.33031(17) 0.0186(5) Uani 1 1 d . . . . .
C12 C 0.56584(12) 0.4229(2) 0.15471(17) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.5448 0.3541 0.1768 0.024 Uiso 1 1 calc R U . . .
C29 C 0.86674(12) 0.6523(2) 0.48864(16) 0.0197(5) Uani 1 1 d . . . . .
C18 C 0.56524(13) 0.2906(2) 0.34037(19) 0.0239(6) Uani 1 1 d . . . . .
H18A H 0.5748 0.3475 0.3862 0.036 Uiso 1 1 calc R U . . .
H18B H 0.5498 0.2199 0.3649 0.036 Uiso 1 1 calc R U . . .
H18C H 0.5334 0.3216 0.2971 0.036 Uiso 1 1 calc R U . . .
C19 C 0.88175(12) 0.1909(2) 0.35502(17) 0.0201(5) Uani 1 1 d . . . . .
H19 H 0.8907 0.1660 0.2964 0.024 Uiso 1 1 calc R U . . .
C16 C 0.67074(14) 0.2073(2) 0.36616(19) 0.0241(6) Uani 1 1 d . . . . .
H16A H 0.7092 0.1899 0.3411 0.036 Uiso 1 1 calc R U . . .
H16B H 0.6530 0.1358 0.3862 0.036 Uiso 1 1 calc R U . . .
H16C H 0.6797 0.2601 0.4149 0.036 Uiso 1 1 calc R U . . .
C2 C 0.62750(12) 0.4400(2) 0.21035(16) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.52358(14) 0.5275(3) 0.1610(2) 0.0304(7) Uani 1 1 d . . . . .
H14A H 0.5176 0.5412 0.2215 0.046 Uiso 1 1 calc R U . . .
H14B H 0.4833 0.5129 0.1279 0.046 Uiso 1 1 calc R U . . .
H14C H 0.5428 0.5954 0.1377 0.046 Uiso 1 1 calc R U . . .
C32 C 0.92236(13) 0.5743(3) 0.51890(18) 0.0247(6) Uani 1 1 d . . . . .
H32A H 0.9103 0.4934 0.5103 0.037 Uiso 1 1 calc R U . . .
H32B H 0.9352 0.5881 0.5801 0.037 Uiso 1 1 calc R U . . .
H32C H 0.9569 0.5917 0.4855 0.037 Uiso 1 1 calc R U . . .
C22 C 0.81110(12) 0.2801(2) 0.18575(16) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.59920(13) 0.6687(3) 0.48410(18) 0.0241(6) Uani 1 1 d . . . . .
H5 H 0.5968 0.7538 0.4746 0.029 Uiso 1 1 calc R U . . .
C30 C 0.81574(13) 0.6307(3) 0.54693(17) 0.0232(6) Uani 1 1 d . . . . .
H30A H 0.7799 0.6797 0.5287 0.035 Uiso 1 1 calc R U . . .
H30B H 0.8314 0.6489 0.6066 0.035 Uiso 1 1 calc R U . . .
H30C H 0.8032 0.5496 0.5429 0.035 Uiso 1 1 calc R U . . .
C25 C 0.87590(13) 0.3107(3) 0.16173(17) 0.0236(6) Uani 1 1 d . . . . .
H25A H 0.8804 0.3946 0.1600 0.035 Uiso 1 1 calc R U . . .
H25B H 0.8812 0.2784 0.1050 0.035 Uiso 1 1 calc R U . . .
H25C H 0.9075 0.2785 0.2048 0.035 Uiso 1 1 calc R U . . .
C1 C 0.65588(12) 0.6227(2) 0.44463(16) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.97202(14) 0.5851(3) 0.2855(2) 0.0317(7) Uani 1 1 d . . . . .
H27A H 0.9701 0.5138 0.3186 0.048 Uiso 1 1 calc R U . . .
H27B H 1.0154 0.6097 0.2866 0.048 Uiso 1 1 calc R U . . .
H27C H 0.9545 0.5718 0.2258 0.048 Uiso 1 1 calc R U . . .
C9 C 0.61606(15) 0.8224(3) 0.3178(2) 0.0302(7) Uani 1 1 d . . . . .
H9A H 0.6058 0.7626 0.2742 0.045 Uiso 1 1 calc R U . . .
H9B H 0.6162 0.8978 0.2897 0.045 Uiso 1 1 calc R U . . .
H9C H 0.5850 0.8220 0.3589 0.045 Uiso 1 1 calc R U . . .
C20 C 0.85817(15) 0.0864(3) 0.4014(2) 0.0286(6) Uani 1 1 d . . . . .
H20A H 0.8479 0.1096 0.4585 0.043 Uiso 1 1 calc R U . . .
H20B H 0.8905 0.0270 0.4077 0.043 Uiso 1 1 calc R U . . .
H20C H 0.8210 0.0555 0.3677 0.043 Uiso 1 1 calc R U . . .
C3 C 0.83234(12) 0.2847(2) 0.34452(16) 0.0166(5) Uani 1 1 d . . . . .
C21 C 0.94190(14) 0.2372(3) 0.4033(2) 0.0294(6) Uani 1 1 d . . . . .
H21A H 0.9349 0.2564 0.4625 0.044 Uiso 1 1 calc R U . . .
H21B H 0.9549 0.3064 0.3742 0.044 Uiso 1 1 calc R U . . .
H21C H 0.9744 0.1784 0.4040 0.044 Uiso 1 1 calc R U . . .
C17 C 0.61267(14) 0.1772(2) 0.22321(19) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.5790 0.2055 0.1815 0.038 Uiso 1 1 calc R U . . .
H17B H 0.6011 0.1024 0.2457 0.038 Uiso 1 1 calc R U . . .
H17C H 0.6506 0.1687 0.1949 0.038 Uiso 1 1 calc R U . . .
C28 C 0.93505(14) 0.7919(3) 0.2746(2) 0.0282(6) Uani 1 1 d . . . . .
H28A H 0.9188 0.7779 0.2144 0.042 Uiso 1 1 calc R U . . .
H28B H 0.9776 0.8213 0.2771 0.042 Uiso 1 1 calc R U . . .
H28C H 0.9088 0.8487 0.2997 0.042 Uiso 1 1 calc R U . . .
C11 C 0.69594(16) 0.8764(3) 0.4449(2) 0.0305(6) Uani 1 1 d . . . . .
H11A H 0.6658 0.8626 0.4863 0.046 Uiso 1 1 calc R U . . .
H11B H 0.6939 0.9573 0.4269 0.046 Uiso 1 1 calc R U . . .
H11C H 0.7378 0.8590 0.4721 0.046 Uiso 1 1 calc R U . . .
C23 C 0.79728(14) 0.1504(3) 0.17832(18) 0.0247(6) Uani 1 1 d . . . . .
H23A H 0.8332 0.1069 0.2047 0.037 Uiso 1 1 calc R U . . .
H23B H 0.7889 0.1292 0.1174 0.037 Uiso 1 1 calc R U . . .
H23C H 0.7609 0.1323 0.2080 0.037 Uiso 1 1 calc R U . . .
C31 C 0.88374(14) 0.7810(2) 0.49619(18) 0.0252(6) Uani 1 1 d . . . . .
H31A H 0.9203 0.7959 0.4660 0.038 Uiso 1 1 calc R U . . .
H31B H 0.8930 0.8017 0.5571 0.038 Uiso 1 1 calc R U . . .
H31C H 0.8488 0.8274 0.4703 0.038 Uiso 1 1 calc R U . . .
C6 C 0.60374(15) 0.6457(3) 0.58098(19) 0.0309(7) Uani 1 1 d . . . . .
H6A H 0.6033 0.5625 0.5912 0.046 Uiso 1 1 calc R U . . .
H6B H 0.5684 0.6815 0.6048 0.046 Uiso 1 1 calc R U . . .
H6C H 0.6425 0.6785 0.6090 0.046 Uiso 1 1 calc R U . . .
C13 C 0.57691(15) 0.3995(3) 0.06076(18) 0.0310(7) Uani 1 1 d . . . . .
H13A H 0.5971 0.4664 0.0377 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5370 0.3853 0.0263 0.047 Uiso 1 1 calc R U . . .
H13C H 0.6036 0.3317 0.0584 0.047 Uiso 1 1 calc R U . . .
C7 C 0.54066(15) 0.6137(3) 0.4378(2) 0.0364(7) Uani 1 1 d . . . . .
H7A H 0.5386 0.6298 0.3760 0.055 Uiso 1 1 calc R U . . .
H7B H 0.5040 0.6458 0.4606 0.055 Uiso 1 1 calc R U . . .
H7C H 0.5420 0.5302 0.4472 0.055 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 S3 2.7683(6) . ?
U1 S4 2.7734(6) . ?
U1 S2 2.7766(6) . ?
U1 S1 2.7758(7) . ?
U1 N2 2.599(2) . ?
U1 N1 2.588(2) . ?
U1 N4 2.590(2) . ?
U1 N3 2.598(2) . ?
S3 C3 1.755(3) . ?
S4 C4 1.756(3) . ?
S2 C2 1.758(3) . ?
S1 C1 1.754(3) . ?
N2 C15 1.505(3) . ?
N2 C2 1.297(3) . ?
N1 C8 1.500(3) . ?
N1 C1 1.298(4) . ?
N4 C4 1.296(3) . ?
N4 C29 1.508(3) . ?
N3 C22 1.508(3) . ?
N3 C3 1.296(3) . ?
C15 C18 1.535(4) . ?
C15 C16 1.531(4) . ?
C15 C17 1.538(4) . ?
C26 H26 1.0000 . ?
C26 C4 1.527(4) . ?
C26 C27 1.527(4) . ?
C26 C28 1.533(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.527(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.531(4) . ?
C8 C9 1.539(4) . ?
C8 C11 1.541(4) . ?
C12 H12 1.0000 . ?
C12 C2 1.525(4) . ?
C12 C14 1.531(4) . ?
C12 C13 1.537(4) . ?
C29 C32 1.540(4) . ?
C29 C30 1.527(4) . ?
C29 C31 1.541(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.530(4) . ?
C19 C3 1.524(4) . ?
C19 C21 1.530(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 C25 1.534(4) . ?
C22 C23 1.538(4) . ?
C5 H5 1.0000 . ?
C5 C1 1.529(4) . ?
C5 C6 1.529(4) . ?
C5 C7 1.529(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
S3 U1 S4 109.348(19) . . ?
S3 U1 S2 154.436(19) . . ?
S3 U1 S1 76.067(19) . . ?
S4 U1 S2 76.259(19) . . ?
S4 U1 S1 155.47(2) . . ?
S1 U1 S2 109.58(2) . . ?
N2 U1 S3 100.90(5) . . ?
N2 U1 S4 122.80(5) . . ?
N2 U1 S2 58.01(5) . . ?
N2 U1 S1 77.73(5) . . ?
N1 U1 S3 122.32(5) . . ?
N1 U1 S4 101.75(5) . . ?
N1 U1 S2 78.94(5) . . ?
N1 U1 S1 57.94(5) . . ?
N1 U1 N2 101.13(7) . . ?
N1 U1 N4 79.59(7) . . ?
N1 U1 N3 179.44(7) . . ?
N4 U1 S3 77.75(5) . . ?
N4 U1 S4 58.01(5) . . ?
N4 U1 S2 123.31(5) . . ?
N4 U1 S1 101.77(5) . . ?
N4 U1 N2 178.65(6) . . ?
N4 U1 N3 100.97(7) . . ?
N3 U1 S3 57.90(5) . . ?
N3 U1 S4 78.57(5) . . ?
N3 U1 S2 100.71(5) . . ?
N3 U1 S1 121.87(5) . . ?
N3 U1 N2 78.32(7) . . ?
C3 S3 U1 83.94(9) . . ?
C4 S4 U1 82.97(9) . . ?
C2 S2 U1 83.62(9) . . ?
C1 S1 U1 83.09(9) . . ?
C15 N2 U1 134.89(16) . . ?
C2 N2 U1 100.94(16) . . ?
C2 N2 C15 123.4(2) . . ?
C8 N1 U1 134.44(17) . . ?
C1 N1 U1 100.55(17) . . ?
C1 N1 C8 124.0(2) . . ?
C4 N4 U1 100.25(16) . . ?
C4 N4 C29 124.4(2) . . ?
C29 N4 U1 134.14(16) . . ?
C22 N3 U1 134.89(16) . . ?
C3 N3 U1 101.06(16) . . ?
C3 N3 C22 123.6(2) . . ?
N2 C15 C18 110.1(2) . . ?
N2 C15 C16 107.1(2) . . ?
N2 C15 C17 112.1(2) . . ?
C18 C15 C17 112.8(2) . . ?
C16 C15 C18 107.6(2) . . ?
C16 C15 C17 106.9(2) . . ?
C4 C26 H26 108.3 . . ?
C4 C26 C28 110.3(2) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C4 110.1(2) . . ?
C27 C26 C28 111.6(2) . . ?
C28 C26 H26 108.3 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
N1 C8 C10 107.3(2) . . ?
N1 C8 C9 112.3(2) . . ?
N1 C8 C11 109.8(2) . . ?
C10 C8 C9 107.3(2) . . ?
C10 C8 C11 107.0(2) . . ?
C9 C8 C11 112.8(2) . . ?
N4 C4 S4 116.42(19) . . ?
N4 C4 C26 128.4(2) . . ?
C26 C4 S4 115.19(19) . . ?
C2 C12 H12 108.2 . . ?
C2 C12 C14 110.7(2) . . ?
C2 C12 C13 110.4(2) . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 111.0(2) . . ?
C13 C12 H12 108.2 . . ?
N4 C29 C32 111.5(2) . . ?
N4 C29 C30 106.9(2) . . ?
N4 C29 C31 110.8(2) . . ?
C32 C29 C31 112.0(2) . . ?
C30 C29 C32 108.3(2) . . ?
C30 C29 C31 107.2(2) . . ?
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 . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 110.9(2) . . ?
C3 C19 H19 108.2 . . ?
C3 C19 C20 110.6(2) . . ?
C3 C19 C21 110.6(2) . . ?
C21 C19 H19 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C2 S2 116.67(19) . . ?
N2 C2 C12 128.1(2) . . ?
C12 C2 S2 115.20(19) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C22 C24 106.9(2) . . ?
N3 C22 C25 110.4(2) . . ?
N3 C22 C23 111.5(2) . . ?
C24 C22 C25 107.9(2) . . ?
C24 C22 C23 107.3(2) . . ?
C25 C22 C23 112.6(2) . . ?
C1 C5 H5 108.4 . . ?
C1 C5 C7 108.9(2) . . ?
C6 C5 H5 108.4 . . ?
C6 C5 C1 111.8(2) . . ?
C6 C5 C7 110.8(3) . . ?
C7 C5 H5 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C1 S1 116.3(2) . . ?
N1 C1 C5 128.2(3) . . ?
C5 C1 S1 115.5(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C3 S3 116.19(19) . . ?
N3 C3 C19 128.8(2) . . ?
C19 C3 S3 115.04(18) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 S3 C3 N3 -8.96(19) . . . . ?
U1 S3 C3 C19 171.54(19) . . . . ?
U1 S4 C4 N4 -14.4(2) . . . . ?
U1 S4 C4 C26 165.4(2) . . . . ?
U1 S2 C2 N2 -8.23(19) . . . . ?
U1 S2 C2 C12 172.88(19) . . . . ?
U1 S1 C1 N1 -13.8(2) . . . . ?
U1 S1 C1 C5 164.4(2) . . . . ?
U1 N2 C15 C18 100.9(2) . . . . ?
U1 N2 C15 C16 -15.8(3) . . . . ?
U1 N2 C15 C17 -132.7(2) . . . . ?
U1 N2 C2 S2 8.9(2) . . . . ?
U1 N2 C2 C12 -172.4(2) . . . . ?
U1 N1 C8 C10 -14.4(3) . . . . ?
U1 N1 C8 C9 103.3(3) . . . . ?
U1 N1 C8 C11 -130.3(2) . . . . ?
U1 N1 C1 S1 14.9(2) . . . . ?
U1 N1 C1 C5 -162.9(2) . . . . ?
U1 N4 C4 S4 15.6(2) . . . . ?
U1 N4 C4 C26 -164.2(2) . . . . ?
U1 N4 C29 C32 98.1(3) . . . . ?
U1 N4 C29 C30 -20.0(3) . . . . ?
U1 N4 C29 C31 -136.5(2) . . . . ?
U1 N3 C22 C24 -15.0(3) . . . . ?
U1 N3 C22 C25 102.1(2) . . . . ?
U1 N3 C22 C23 -131.9(2) . . . . ?
U1 N3 C3 S3 9.7(2) . . . . ?
U1 N3 C3 C19 -170.9(2) . . . . ?
C15 N2 C2 S2 -179.96(18) . . . . ?
C15 N2 C2 C12 -1.2(4) . . . . ?
C8 N1 C1 S1 -175.1(2) . . . . ?
C8 N1 C1 C5 7.0(4) . . . . ?
C4 N4 C29 C32 -66.7(3) . . . . ?
C4 N4 C29 C30 175.2(2) . . . . ?
C4 N4 C29 C31 58.7(3) . . . . ?
C29 N4 C4 S4 -175.39(19) . . . . ?
C29 N4 C4 C26 4.8(4) . . . . ?
C2 N2 C15 C18 -66.8(3) . . . . ?
C2 N2 C15 C16 176.6(2) . . . . ?
C2 N2 C15 C17 59.6(3) . . . . ?
C14 C12 C2 S2 -56.3(3) . . . . ?
C14 C12 C2 N2 125.0(3) . . . . ?
C22 N3 C3 S3 -176.89(19) . . . . ?
C22 N3 C3 C19 2.5(4) . . . . ?
C1 N1 C8 C10 179.6(2) . . . . ?
C1 N1 C8 C9 -62.8(3) . . . . ?
C1 N1 C8 C11 63.6(3) . . . . ?
C27 C26 C4 S4 -62.0(3) . . . . ?
C27 C26 C4 N4 117.8(3) . . . . ?
C20 C19 C3 S3 64.5(3) . . . . ?
C20 C19 C3 N3 -115.0(3) . . . . ?
C3 N3 C22 C24 174.2(2) . . . . ?
C3 N3 C22 C25 -68.7(3) . . . . ?
C3 N3 C22 C23 57.2(3) . . . . ?
C21 C19 C3 S3 -58.8(3) . . . . ?
C21 C19 C3 N3 121.8(3) . . . . ?
C28 C26 C4 S4 61.5(3) . . . . ?
C28 C26 C4 N4 -118.7(3) . . . . ?
C6 C5 C1 S1 48.5(3) . . . . ?
C6 C5 C1 N1 -133.6(3) . . . . ?
C13 C12 C2 S2 67.0(3) . . . . ?
C13 C12 C2 N2 -111.7(3) . . . . ?
C7 C5 C1 S1 -74.2(3) . . . . ?
C7 C5 C1 N1 103.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
