# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jdq22
_database_code_depnum_ccdc_archive 'CCDC 2413501'
loop_
_audit_author_name
_audit_author_address
'Joshua Queen'
;University of California
United States of America
;
_audit_update_record             
;
2024-12-29 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H98 I S2 U, 1.5(C6 H14)'
_chemical_formula_sum            'C81 H119 I S2 U'
_chemical_formula_weight         1521.80

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      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                   13.4289(10)
_cell_length_b                   14.0220(10)
_cell_length_c                   21.4050(16)
_cell_angle_alpha                85.4100(10)
_cell_angle_beta                 73.3550(10)
_cell_angle_gamma                80.4720(10)
_cell_volume                     3806.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.633
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
;
Reflections not merged
99252 Corrected reflections written to file jdq22_0m.hkl
Estimated minimum and maximum transmission:  0.5720  0.7461
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.00150
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99232
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22976
_reflns_number_gt                20167
_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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A purple crystal of approximate dimensions 0.070 x 0.135 x 0.309 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (60 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program package.  There were no systematic absences nor any diffraction 
symmetry other than the Friedel condition.  The centrosymmetric triclinic space 
group P-1 was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis. Hydrogen atoms were included using 
a riding model.

Disorder related to libration of one of the ligand flanking rings was modeled 
as 0.67 and 0.33 occupancy of the two sites and thermal parameters of 
disordered atoms were restrained using SIMU DFIX and ISOR restraints and
constraints.

One and one half hexane solvent molecules were contained in the asymmetric unit.

Least-squares analysis yielded wR2 = 0.660 and Goof = 1.030 for 935 variables 
refined against 22976 data (0.70 A), 
R1 = 0.0285 for those 20167 data with I > 2.0sigma(I).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.9402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         22976
_refine_ls_number_parameters     935
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_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 0.34790(2) 0.46758(2) 0.72219(2) 0.01171(2) Uani 1 1 d . . . . .
I1 I 0.31392(2) 0.46042(2) 0.58470(2) 0.02033(3) Uani 1 1 d . . . . .
S1 S 0.22776(4) 0.63900(4) 0.77065(3) 0.01483(10) Uani 1 1 d . . . . .
S2 S 0.46577(4) 0.33214(4) 0.78823(3) 0.01485(10) Uani 1 1 d . . . . .
C1 C 0.28438(16) 0.74650(15) 0.75058(10) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.39121(16) 0.74456(15) 0.71610(10) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.43522(17) 0.82955(16) 0.70304(11) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.5078 0.8272 0.6809 0.020 Uiso 1 1 calc R U . . .
C4 C 0.37391(18) 0.91786(16) 0.72204(11) 0.0187(4) Uani 1 1 d . . . . .
H4 H 0.4041 0.9759 0.7129 0.022 Uiso 1 1 calc R U . . .
C5 C 0.26777(18) 0.92062(16) 0.75463(11) 0.0188(4) Uani 1 1 d . . . . .
H5 H 0.2257 0.9812 0.7669 0.023 Uiso 1 1 calc R U . . .
C6 C 0.22179(17) 0.83640(15) 0.76962(11) 0.0164(4) Uani 1 1 d D . . . .
C7 C 0.45593(16) 0.64941(15) 0.69554(10) 0.0139(4) Uani 1 1 d . . . . .
C8 C 0.47533(17) 0.61716(15) 0.63179(10) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.53730(17) 0.52629(16) 0.61568(10) 0.0163(4) Uani 1 1 d . . . . .
H9 H 0.5485 0.5034 0.5733 0.020 Uiso 1 1 calc R U . . .
C10 C 0.58267(16) 0.46885(15) 0.65912(11) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.56408(16) 0.50356(15) 0.72184(10) 0.0149(4) Uani 1 1 d . . . . .
H11 H 0.5946 0.4654 0.7523 0.018 Uiso 1 1 calc R U . . .
C12 C 0.50220(16) 0.59240(15) 0.74094(10) 0.0145(4) Uani 1 1 d . . . . .
C13 C 0.44280(18) 0.67574(16) 0.57585(11) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.4452 0.6278 0.5431 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5263(2) 0.73984(17) 0.54197(11) 0.0244(5) Uani 1 1 d . . . . .
H14A H 0.5264 0.7893 0.5718 0.037 Uiso 1 1 calc R U . . .
H14B H 0.5101 0.7713 0.5027 0.037 Uiso 1 1 calc R U . . .
H14C H 0.5956 0.6999 0.5297 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3322(2) 0.73448(18) 0.59108(12) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.2813 0.6946 0.6179 0.035 Uiso 1 1 calc R U . . .
H15B H 0.3143 0.7545 0.5502 0.035 Uiso 1 1 calc R U . . .
H15C H 0.3304 0.7920 0.6148 0.035 Uiso 1 1 calc R U . . .
C16 C 0.65694(18) 0.37459(17) 0.63943(12) 0.0211(4) Uani 1 1 d . U . . .
H16 H 0.6382 0.3259 0.6760 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6484(2) 0.33302(19) 0.57820(12) 0.0320(6) Uani 1 1 d . . . . .
H17A H 0.5754 0.3243 0.5838 0.048 Uiso 1 1 calc R U . . .
H17B H 0.6939 0.2704 0.5704 0.048 Uiso 1 1 calc R U . . .
H17C H 0.6703 0.3776 0.5409 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7692(2) 0.3899(2) 0.63210(19) 0.0444(7) Uani 1 1 d . U . . .
H18A H 0.7899 0.4374 0.5965 0.067 Uiso 1 1 calc R U . . .
H18B H 0.8163 0.3284 0.6222 0.067 Uiso 1 1 calc R U . . .
H18C H 0.7737 0.4137 0.6729 0.067 Uiso 1 1 calc R U . . .
C19 C 0.49254(18) 0.63194(16) 0.80704(11) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.4243 0.6765 0.8203 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5815(2) 0.69109(19) 0.80032(13) 0.0285(5) Uani 1 1 d . . . . .
H20A H 0.5741 0.7184 0.8424 0.043 Uiso 1 1 calc R U . . .
H20B H 0.5779 0.7436 0.7676 0.043 Uiso 1 1 calc R U . . .
H20C H 0.6493 0.6491 0.7867 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4938(2) 0.55418(17) 0.86118(11) 0.0222(5) Uani 1 1 d . . . . .
H21A H 0.5651 0.5184 0.8541 0.033 Uiso 1 1 calc R U . . .
H21B H 0.4452 0.5095 0.8606 0.033 Uiso 1 1 calc R U . . .
H21C H 0.4721 0.5848 0.9035 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1091(5) 0.8424(17) 0.8107(6) 0.015(2) Uani 0.670(6) 1 d . U P A 1
C22B C 0.1050(9) 0.841(3) 0.7969(12) 0.014(4) Uani 0.330(6) 1 d D U P A 2
C23 C 0.0296(5) 0.8445(5) 0.7796(2) 0.0160(10) Uani 0.670(6) 1 d . U P A 1
C23B C 0.0375(10) 0.8471(9) 0.7571(4) 0.0095(17) Uani 0.330(6) 1 d . U P A 2
C24 C -0.0744(3) 0.8457(3) 0.8168(3) 0.0170(8) Uani 0.670(6) 1 d . . P A 1
H24 H -0.1278 0.8472 0.7955 0.020 Uiso 0.670(6) 1 calc R U P A 1
C24B C -0.0696(7) 0.8481(6) 0.7886(5) 0.0158(17) Uani 0.330(6) 1 d D U P A 2
H24B H -0.1170 0.8515 0.7627 0.019 Uiso 0.330(6) 1 calc R U P A 2
C25 C -0.1014(3) 0.8448(3) 0.8842(3) 0.0148(8) Uani 0.670(6) 1 d . . P A 1
C25B C -0.1092(5) 0.8442(5) 0.8557(5) 0.0138(15) Uani 0.330(6) 1 d D . P A 2
C26 C -0.0228(3) 0.8459(3) 0.9145(2) 0.0142(7) Uani 0.670(6) 1 d . . P A 1
H26 H -0.0412 0.8470 0.9607 0.017 Uiso 0.670(6) 1 calc R U P A 1
C26B C -0.0397(7) 0.8420(5) 0.8930(4) 0.0114(16) Uani 0.330(6) 1 d . U P A 2
H26B H -0.0655 0.8414 0.9393 0.014 Uiso 0.330(6) 1 calc R U P A 2
C27 C 0.0818(5) 0.8453(4) 0.8793(2) 0.0127(9) Uani 0.670(6) 1 d . U P A 1
C27B C 0.0706(12) 0.8407(11) 0.8626(6) 0.0127(11) Uani 0.330(6) 1 d D U P A 2
C28 C 0.0566(4) 0.8493(4) 0.7049(2) 0.0215(11) Uani 0.670(6) 1 d D U P A 1
H28 H 0.1311 0.8178 0.6881 0.026 Uiso 0.670(6) 1 calc R U P A 1
C28B C 0.0738(10) 0.8566(7) 0.6842(5) 0.0209(15) Uani 0.330(6) 1 d D U P A 2
H28B H 0.1519 0.8537 0.6708 0.025 Uiso 0.330(6) 1 calc R U P A 2
C29 C 0.0507(5) 0.9534(4) 0.6783(3) 0.0340(13) Uani 0.670(6) 1 d D U P A 1
H29A H 0.0719 0.9539 0.6305 0.051 Uiso 0.670(6) 1 calc R U P A 1
H29B H 0.0980 0.9866 0.6933 0.051 Uiso 0.670(6) 1 calc R U P A 1
H29C H -0.0215 0.9868 0.6939 0.051 Uiso 0.670(6) 1 calc R U P A 1
C29B C 0.0252(10) 0.9550(9) 0.6597(6) 0.033(2) Uani 0.330(6) 1 d D U P A 2
H29D H 0.0524 0.9609 0.6121 0.049 Uiso 0.330(6) 1 calc R U P A 2
H29E H 0.0438 1.0075 0.6797 0.049 Uiso 0.330(6) 1 calc R U P A 2
H29F H -0.0514 0.9589 0.6717 0.049 Uiso 0.330(6) 1 calc R U P A 2
C30 C -0.0109(4) 0.7956(3) 0.6770(2) 0.0339(11) Uani 0.670(6) 1 d D U P A 1
H30A H -0.0813 0.8331 0.6838 0.051 Uiso 0.670(6) 1 calc R U P A 1
H30B H -0.0163 0.7319 0.6990 0.051 Uiso 0.670(6) 1 calc R U P A 1
H30C H 0.0218 0.7875 0.6301 0.051 Uiso 0.670(6) 1 calc R U P A 1
C30B C 0.0470(9) 0.7738(6) 0.6521(4) 0.034(2) Uani 0.330(6) 1 d D U P A 2
H30D H -0.0295 0.7763 0.6638 0.051 Uiso 0.330(6) 1 calc R U P A 2
H30E H 0.0789 0.7117 0.6674 0.051 Uiso 0.330(6) 1 calc R U P A 2
H30F H 0.0745 0.7805 0.6046 0.051 Uiso 0.330(6) 1 calc R U P A 2
C31 C -0.2145(3) 0.8420(3) 0.92549(19) 0.0187(8) Uani 0.670(6) 1 d . U P A 1
H31 H -0.2136 0.8320 0.9721 0.022 Uiso 0.670(6) 1 calc R U P A 1
C31B C -0.2260(5) 0.8436(5) 0.8868(4) 0.0192(16) Uani 0.330(6) 1 d D U P A 2
H31B H -0.2586 0.8408 0.8506 0.023 Uiso 0.330(6) 1 calc R U P A 2
C32 C -0.2862(13) 0.9354(8) 0.9201(8) 0.029(2) Uani 0.670(6) 1 d . U P A 1
H32A H -0.2900 0.9464 0.8750 0.043 Uiso 0.670(6) 1 calc R U P A 1
H32B H -0.2585 0.9891 0.9326 0.043 Uiso 0.670(6) 1 calc R U P A 1
H32C H -0.3566 0.9312 0.9492 0.043 Uiso 0.670(6) 1 calc R U P A 1
C32B C -0.276(3) 0.9391(16) 0.9213(16) 0.023(3) Uani 0.330(6) 1 d D U P A 2
H32D H -0.3522 0.9394 0.9392 0.035 Uiso 0.330(6) 1 calc R U P A 2
H32E H -0.2633 0.9936 0.8900 0.035 Uiso 0.330(6) 1 calc R U P A 2
H32F H -0.2453 0.9450 0.9569 0.035 Uiso 0.330(6) 1 calc R U P A 2
C33 C -0.2579(5) 0.7572(5) 0.9082(3) 0.0300(13) Uani 0.670(6) 1 d . . P A 1
H33A H -0.3286 0.7545 0.9372 0.045 Uiso 0.670(6) 1 calc R U P A 1
H33B H -0.2118 0.6969 0.9133 0.045 Uiso 0.670(6) 1 calc R U P A 1
H33C H -0.2610 0.7656 0.8629 0.045 Uiso 0.670(6) 1 calc R U P A 1
C33B C -0.2463(11) 0.7535(9) 0.9306(6) 0.026(3) Uani 0.330(6) 1 d D U P A 2
H33D H -0.2199 0.7559 0.9686 0.040 Uiso 0.330(6) 1 calc R U P A 2
H33E H -0.2101 0.6957 0.9061 0.040 Uiso 0.330(6) 1 calc R U P A 2
H33F H -0.3220 0.7510 0.9454 0.040 Uiso 0.330(6) 1 calc R U P A 2
C34 C 0.1651(4) 0.8403(4) 0.9156(3) 0.0135(9) Uani 0.670(6) 1 d . U P A 1
H34 H 0.2298 0.8598 0.8840 0.016 Uiso 0.670(6) 1 calc R U P A 1
C34B C 0.1406(9) 0.8396(10) 0.9062(6) 0.0135(11) Uani 0.330(6) 1 d D U P A 2
H34B H 0.2093 0.8552 0.8774 0.016 Uiso 0.330(6) 1 calc R U P A 2
C35 C 0.1306(4) 0.9101(5) 0.9723(3) 0.0191(10) Uani 0.670(6) 1 d . . P A 1
H35A H 0.1127 0.9760 0.9558 0.029 Uiso 0.670(6) 1 calc R U P A 1
H35B H 0.1881 0.9079 0.9923 0.029 Uiso 0.670(6) 1 calc R U P A 1
H35C H 0.0689 0.8907 1.0050 0.029 Uiso 0.670(6) 1 calc R U P A 1
C35B C 0.1038(11) 0.9148(10) 0.9593(6) 0.025(2) Uani 0.330(6) 1 d . . P A 2
H35D H 0.0972 0.9798 0.9389 0.037 Uiso 0.330(6) 1 calc R U P A 2
H35E H 0.1552 0.9091 0.9844 0.037 Uiso 0.330(6) 1 calc R U P A 2
H35F H 0.0354 0.9036 0.9884 0.037 Uiso 0.330(6) 1 calc R U P A 2
C36 C 0.1931(7) 0.7359(7) 0.9394(7) 0.0231(15) Uani 0.670(6) 1 d . U P A 1
H36A H 0.1308 0.7148 0.9705 0.035 Uiso 0.670(6) 1 calc R U P A 1
H36B H 0.2490 0.7327 0.9609 0.035 Uiso 0.670(6) 1 calc R U P A 1
H36C H 0.2173 0.6934 0.9021 0.035 Uiso 0.670(6) 1 calc R U P A 1
C36B C 0.1644(13) 0.7389(14) 0.9376(14) 0.023(3) Uani 0.330(6) 1 d D U P A 2
H36D H 0.0986 0.7185 0.9646 0.035 Uiso 0.330(6) 1 calc R U P A 2
H36E H 0.2112 0.7417 0.9648 0.035 Uiso 0.330(6) 1 calc R U P A 2
H36F H 0.1984 0.6923 0.9033 0.035 Uiso 0.330(6) 1 calc R U P A 2
C37 C 0.41402(16) 0.22741(15) 0.82581(10) 0.0124(4) Uani 1 1 d . . . . .
C38 C 0.30905(16) 0.21815(15) 0.83291(10) 0.0133(4) Uani 1 1 d . . . . .
C39 C 0.26751(17) 0.13696(15) 0.86469(10) 0.0157(4) Uani 1 1 d . . . . .
H39 H 0.1961 0.1316 0.8695 0.019 Uiso 1 1 calc R U . . .
C40 C 0.33059(18) 0.06361(16) 0.88940(11) 0.0185(4) Uani 1 1 d . . . . .
H40 H 0.3023 0.0084 0.9114 0.022 Uiso 1 1 calc R U . . .
C41 C 0.43521(17) 0.07175(16) 0.88162(11) 0.0169(4) Uani 1 1 d . . . . .
H41 H 0.4782 0.0212 0.8981 0.020 Uiso 1 1 calc R U . . .
C42 C 0.47845(16) 0.15240(15) 0.85020(10) 0.0141(4) Uani 1 1 d . . . . .
C43 C 0.24209(16) 0.29724(15) 0.80596(10) 0.0128(4) Uani 1 1 d . . . . .
C44 C 0.22608(16) 0.28815(15) 0.74442(10) 0.0140(4) Uani 1 1 d . . . . .
C45 C 0.15950(17) 0.36159(16) 0.72141(11) 0.0165(4) Uani 1 1 d . . . . .
H45 H 0.1477 0.3549 0.6804 0.020 Uiso 1 1 calc R U . . .
C46 C 0.10976(17) 0.44450(16) 0.75680(11) 0.0164(4) Uani 1 1 d . . . . .
C47 C 0.12888(16) 0.45243(15) 0.81722(11) 0.0154(4) Uani 1 1 d . . . . .
H47 H 0.0976 0.5088 0.8416 0.018 Uiso 1 1 calc R U . . .
C48 C 0.19286(16) 0.37962(15) 0.84263(10) 0.0134(4) Uani 1 1 d . . . . .
C49 C 0.27472(18) 0.19665(16) 0.70545(11) 0.0169(4) Uani 1 1 d . . . . .
H49 H 0.2753 0.1412 0.7379 0.020 Uiso 1 1 calc R U . . .
C50 C 0.38921(18) 0.19959(17) 0.66588(11) 0.0206(5) Uani 1 1 d . . . . .
H50A H 0.4197 0.1368 0.6463 0.031 Uiso 1 1 calc R U . . .
H50B H 0.4295 0.2137 0.6947 0.031 Uiso 1 1 calc R U . . .
H50C H 0.3916 0.2502 0.6314 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2109(2) 0.17437(19) 0.66104(12) 0.0254(5) Uani 1 1 d . . . . .
H51A H 0.2156 0.2231 0.6253 0.038 Uiso 1 1 calc R U . . .
H51B H 0.1373 0.1756 0.6863 0.038 Uiso 1 1 calc R U . . .
H51C H 0.2391 0.1101 0.6431 0.038 Uiso 1 1 calc R U . . .
C52 C 0.0337(2) 0.52088(18) 0.73204(14) 0.0271(5) Uani 1 1 d . U . . .
H52 H 0.0758 0.5690 0.7042 0.033 Uiso 1 1 calc R U . . .
C53 C -0.0485(2) 0.5754(2) 0.78675(16) 0.0396(7) Uani 1 1 d . . . . .
H53A H -0.0874 0.5294 0.8171 0.059 Uiso 1 1 calc R U . . .
H53B H -0.0973 0.6211 0.7685 0.059 Uiso 1 1 calc R U . . .
H53C H -0.0140 0.6109 0.8100 0.059 Uiso 1 1 calc R U . . .
C54 C -0.0199(3) 0.4780(2) 0.68958(17) 0.0447(7) Uani 1 1 d . U . . .
H54A H 0.0327 0.4538 0.6498 0.067 Uiso 1 1 calc R U . . .
H54B H -0.0723 0.5280 0.6778 0.067 Uiso 1 1 calc R U . . .
H54C H -0.0546 0.4246 0.7137 0.067 Uiso 1 1 calc R U . . .
C55 C 0.19638(17) 0.38447(16) 0.91301(10) 0.0165(4) Uani 1 1 d . . . . .
H55 H 0.2601 0.3403 0.9185 0.020 Uiso 1 1 calc R U . . .
C56 C 0.2013(2) 0.48508(17) 0.93276(12) 0.0235(5) Uani 1 1 d . . . . .
H56A H 0.2598 0.5115 0.9013 0.035 Uiso 1 1 calc R U . . .
H56B H 0.2121 0.4811 0.9763 0.035 Uiso 1 1 calc R U . . .
H56C H 0.1352 0.5274 0.9333 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0987(2) 0.34605(19) 0.95781(12) 0.0270(5) Uani 1 1 d . . . . .
H57A H 0.0353 0.3876 0.9525 0.041 Uiso 1 1 calc R U . . .
H57B H 0.1003 0.3461 1.0033 0.041 Uiso 1 1 calc R U . . .
H57C H 0.0984 0.2799 0.9462 0.041 Uiso 1 1 calc R U . . .
C58 C 0.59120(16) 0.15958(15) 0.84345(10) 0.0141(4) Uani 1 1 d . . . . .
C59 C 0.61845(16) 0.19842(15) 0.89349(10) 0.0146(4) Uani 1 1 d . . . . .
C60 C 0.72307(17) 0.21055(16) 0.88461(11) 0.0169(4) Uani 1 1 d . . . . .
H60 H 0.7413 0.2377 0.9184 0.020 Uiso 1 1 calc R U . . .
C61 C 0.80078(17) 0.18400(16) 0.82779(11) 0.0173(4) Uani 1 1 d . . . . .
C62 C 0.77277(17) 0.14254(16) 0.77978(11) 0.0177(4) Uani 1 1 d . . . . .
H62 H 0.8257 0.1227 0.7411 0.021 Uiso 1 1 calc R U . . .
C63 C 0.66961(17) 0.12897(15) 0.78621(10) 0.0154(4) Uani 1 1 d . . . . .
C64 C 0.53721(17) 0.22865(16) 0.95702(11) 0.0169(4) Uani 1 1 d . . . . .
H64 H 0.4682 0.2136 0.9546 0.020 Uiso 1 1 calc R U . . .
C65 C 0.5240(2) 0.33712(19) 0.96660(13) 0.0314(6) Uani 1 1 d . . . . .
H65A H 0.5899 0.3541 0.9703 0.047 Uiso 1 1 calc R U . . .
H65B H 0.4678 0.3543 1.0065 0.047 Uiso 1 1 calc R U . . .
H65C H 0.5057 0.3727 0.9291 0.047 Uiso 1 1 calc R U . . .
C66 C 0.5636(2) 0.1700(2) 1.01508(12) 0.0292(6) Uani 1 1 d . . . . .
H66A H 0.5692 0.1009 1.0082 0.044 Uiso 1 1 calc R U . . .
H66B H 0.5079 0.1878 1.0551 0.044 Uiso 1 1 calc R U . . .
H66C H 0.6306 0.1838 1.0191 0.044 Uiso 1 1 calc R U . . .
C67 C 0.91494(17) 0.19723(18) 0.81682(11) 0.0204(5) Uani 1 1 d . . . . .
H67 H 0.9441 0.2128 0.7693 0.025 Uiso 1 1 calc R U . . .
C68 C 0.9292(2) 0.2791(2) 0.85433(15) 0.0323(6) Uani 1 1 d . . . . .
H68A H 0.8856 0.3388 0.8451 0.049 Uiso 1 1 calc R U . . .
H68B H 1.0032 0.2884 0.8409 0.049 Uiso 1 1 calc R U . . .
H68C H 0.9079 0.2629 0.9012 0.049 Uiso 1 1 calc R U . . .
C69 C 0.9793(2) 0.1028(2) 0.83298(15) 0.0309(6) Uani 1 1 d . . . . .
H69A H 0.9535 0.0860 0.8795 0.046 Uiso 1 1 calc R U . . .
H69B H 1.0534 0.1110 0.8225 0.046 Uiso 1 1 calc R U . . .
H69C H 0.9722 0.0509 0.8072 0.046 Uiso 1 1 calc R U . . .
C70 C 0.64217(18) 0.08169(17) 0.73307(11) 0.0199(5) Uani 1 1 d . . . . .
H70 H 0.5696 0.1117 0.7323 0.024 Uiso 1 1 calc R U . . .
C71 C 0.7158(2) 0.09669(19) 0.66518(12) 0.0287(6) Uani 1 1 d . . . . .
H71A H 0.7238 0.1652 0.6577 0.043 Uiso 1 1 calc R U . . .
H71B H 0.6862 0.0768 0.6323 0.043 Uiso 1 1 calc R U . . .
H71C H 0.7846 0.0577 0.6620 0.043 Uiso 1 1 calc R U . . .
C72 C 0.6414(2) -0.02682(19) 0.74783(13) 0.0292(6) Uani 1 1 d . . . . .
H72A H 0.7112 -0.0577 0.7505 0.044 Uiso 1 1 calc R U . . .
H72B H 0.6234 -0.0554 0.7130 0.044 Uiso 1 1 calc R U . . .
H72C H 0.5893 -0.0368 0.7895 0.044 Uiso 1 1 calc R U . . .
C101 C -0.2465(3) 0.6771(3) 0.62987(19) 0.0578(10) Uani 1 1 d . . . . .
H10A H -0.3076 0.7208 0.6229 0.087 Uiso 1 1 calc R U . . .
H10B H -0.2129 0.7091 0.6557 0.087 Uiso 1 1 calc R U . . .
H10C H -0.2692 0.6179 0.6532 0.087 Uiso 1 1 calc R U . . .
C102 C -0.1692(3) 0.6515(3) 0.5649(2) 0.0641(11) Uani 1 1 d . . . . .
H10D H -0.2025 0.6180 0.5390 0.077 Uiso 1 1 calc R U . . .
H10E H -0.1075 0.6070 0.5717 0.077 Uiso 1 1 calc R U . . .
C103 C -0.1338(3) 0.7421(3) 0.52798(18) 0.0548(9) Uani 1 1 d . . . . .
H10F H -0.1952 0.7828 0.5177 0.066 Uiso 1 1 calc R U . . .
H10G H -0.1095 0.7791 0.5568 0.066 Uiso 1 1 calc R U . . .
C104 C -0.0479(3) 0.7245(3) 0.46591(19) 0.0662(12) Uani 1 1 d . . . . .
H10H H 0.0129 0.6833 0.4763 0.079 Uiso 1 1 calc R U . . .
H10I H -0.0727 0.6876 0.4372 0.079 Uiso 1 1 calc R U . . .
C105 C -0.0112(3) 0.8122(3) 0.42884(19) 0.0579(10) Uani 1 1 d . . . . .
H10J H -0.0720 0.8555 0.4198 0.069 Uiso 1 1 calc R U . . .
H10K H 0.0390 0.7929 0.3864 0.069 Uiso 1 1 calc R U . . .
C106 C 0.0413(3) 0.8666(4) 0.4650(2) 0.0757(14) Uani 1 1 d . . . . .
H10L H 0.0675 0.9216 0.4377 0.114 Uiso 1 1 calc R U . . .
H10M H 0.1001 0.8235 0.4753 0.114 Uiso 1 1 calc R U . . .
H10N H -0.0096 0.8903 0.5055 0.114 Uiso 1 1 calc R U . . .
C201 C 0.2603(2) 0.9867(2) 0.51031(14) 0.0333(6) Uani 1 1 d . . . . .
H20D H 0.2224 0.9691 0.4811 0.050 Uiso 1 1 calc R U . . .
H20E H 0.2322 1.0529 0.5246 0.050 Uiso 1 1 calc R U . . .
H20F H 0.2514 0.9420 0.5484 0.050 Uiso 1 1 calc R U . . .
C202 C 0.3765(2) 0.9807(2) 0.47441(13) 0.0287(5) Uani 1 1 d . . . . .
H20G H 0.4036 0.9145 0.4584 0.034 Uiso 1 1 calc R U . . .
H20H H 0.3849 1.0261 0.4360 0.034 Uiso 1 1 calc R U . . .
C203 C 0.4414(2) 1.00474(18) 0.51696(12) 0.0240(5) Uani 1 1 d . . . . .
H20I H 0.4302 0.9612 0.5563 0.029 Uiso 1 1 calc R U . . .
H20J H 0.4158 1.0719 0.5315 0.029 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 S1 2.7590(5) . ?
U1 S2 2.8226(5) . ?
U1 C11 3.026(2) . ?
U1 C12 3.051(2) . ?
U1 C10 3.056(2) . ?
U1 C9 3.068(2) . ?
U1 I1 3.1163(3) . ?
S1 C1 1.767(2) . ?
S2 C37 1.765(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.490(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.395(3) . ?
C6 C22B 1.501(10) . ?
C6 C22 1.509(7) . ?
C7 C8 1.411(3) . ?
C7 C12 1.424(3) . ?
C8 C9 1.411(3) . ?
C8 C13 1.524(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.405(3) . ?
C10 C16 1.527(3) . ?
C11 C12 1.398(3) . ?
C12 C19 1.524(3) . ?
C13 C15 1.533(3) . ?
C13 C14 1.534(3) . ?
C16 C17 1.517(3) . ?
C16 C18 1.519(4) . ?
C19 C21 1.528(3) . ?
C19 C20 1.531(3) . ?
C22 C23 1.407(12) . ?
C22 C27 1.411(12) . ?
C22B C27B 1.35(2) . ?
C22B C23B 1.40(2) . ?
C23 C24 1.394(8) . ?
C23 C28 1.532(6) . ?
C23B C24B 1.401(16) . ?
C23B C28B 1.498(12) . ?
C24 C25 1.383(6) . ?
C24B C25B 1.381(10) . ?
C25 C26 1.390(5) . ?
C25 C31 1.527(5) . ?
C25B C26B 1.387(11) . ?
C25B C31B 1.520(7) . ?
C26 C27 1.389(7) . ?
C26B C27B 1.435(18) . ?
C27 C34 1.523(6) . ?
C27B C34B 1.499(11) . ?
C28 C29 1.523(6) . ?
C28 C30 1.535(6) . ?
C28B C30B 1.536(9) . ?
C28B C29B 1.544(9) . ?
C31 C32 1.509(12) . ?
C31 C33 1.521(7) . ?
C31B C33B 1.526(8) . ?
C31B C32B 1.539(10) . ?
C34 C36 1.534(7) . ?
C34 C35 1.538(8) . ?
C34B C35B 1.531(18) . ?
C34B C36B 1.539(10) . ?
C37 C38 1.401(3) . ?
C37 C42 1.413(3) . ?
C38 C39 1.392(3) . ?
C38 C43 1.495(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.390(3) . ?
C41 C42 1.393(3) . ?
C42 C58 1.499(3) . ?
C43 C48 1.408(3) . ?
C43 C44 1.413(3) . ?
C44 C45 1.403(3) . ?
C44 C49 1.533(3) . ?
C45 C46 1.402(3) . ?
C46 C47 1.405(3) . ?
C46 C52 1.526(3) . ?
C47 C48 1.402(3) . ?
C48 C55 1.528(3) . ?
C49 C51 1.529(3) . ?
C49 C50 1.534(3) . ?
C52 C53 1.516(4) . ?
C52 C54 1.520(4) . ?
C55 C56 1.522(3) . ?
C55 C57 1.536(3) . ?
C58 C59 1.400(3) . ?
C58 C63 1.411(3) . ?
C59 C60 1.400(3) . ?
C59 C64 1.519(3) . ?
C60 C61 1.387(3) . ?
C61 C62 1.387(3) . ?
C61 C67 1.523(3) . ?
C62 C63 1.396(3) . ?
C63 C70 1.520(3) . ?
C64 C65 1.525(3) . ?
C64 C66 1.529(3) . ?
C67 C68 1.519(4) . ?
C67 C69 1.529(3) . ?
C70 C71 1.526(3) . ?
C70 C72 1.530(4) . ?
C101 C102 1.507(5) . ?
C102 C103 1.512(5) . ?
C103 C104 1.496(5) . ?
C104 C105 1.485(6) . ?
C105 C106 1.504(6) . ?
C201 C202 1.521(4) . ?
C202 C203 1.518(4) . ?
C203 C203 1.522(5) 2_676 ?

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
S1 U1 S2 126.063(17) . . ?
S1 U1 C11 100.72(4) . . ?
S2 U1 C11 61.49(4) . . ?
S1 U1 C12 74.22(4) . . ?
S2 U1 C12 80.05(4) . . ?
C11 U1 C12 26.59(5) . . ?
S1 U1 C10 117.49(4) . . ?
S2 U1 C10 70.12(4) . . ?
C11 U1 C10 26.71(6) . . ?
C12 U1 C10 47.37(6) . . ?
S1 U1 C9 105.47(4) . . ?
S2 U1 C9 96.02(4) . . ?
C11 U1 C9 46.16(6) . . ?
C12 U1 C9 54.31(6) . . ?
C10 U1 C9 26.20(6) . . ?
S1 U1 I1 103.878(12) . . ?
S2 U1 I1 130.028(12) . . ?
C11 U1 I1 115.13(4) . . ?
C12 U1 I1 119.51(4) . . ?
C10 U1 I1 89.97(4) . . ?
C9 U1 I1 69.55(4) . . ?
C1 S1 U1 118.38(7) . . ?
C37 S2 U1 119.52(7) . . ?
C2 C1 C6 119.07(19) . . ?
C2 C1 S1 121.34(16) . . ?
C6 C1 S1 119.59(16) . . ?
C3 C2 C1 120.43(19) . . ?
C3 C2 C7 121.05(19) . . ?
C1 C2 C7 118.50(18) . . ?
C4 C3 C2 120.5(2) . . ?
C3 C4 C5 119.4(2) . . ?
C4 C5 C6 121.5(2) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C22B 120.8(18) . . ?
C1 C6 C22B 119.6(18) . . ?
C5 C6 C22 119.3(9) . . ?
C1 C6 C22 121.4(9) . . ?
C8 C7 C12 119.92(19) . . ?
C8 C7 C2 121.44(19) . . ?
C12 C7 C2 118.59(18) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 115.78(19) . . ?
C7 C8 C13 125.61(19) . . ?
C10 C9 C8 122.9(2) . . ?
C10 C9 U1 76.40(12) . . ?
C8 C9 U1 78.73(12) . . ?
C9 C10 C11 117.62(19) . . ?
C9 C10 C16 122.4(2) . . ?
C11 C10 C16 119.8(2) . . ?
C9 C10 U1 77.40(12) . . ?
C11 C10 U1 75.44(12) . . ?
C16 C10 U1 120.65(14) . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 U1 77.71(12) . . ?
C10 C11 U1 77.85(12) . . ?
C11 C12 C7 119.00(19) . . ?
C11 C12 C19 120.50(19) . . ?
C7 C12 C19 120.26(19) . . ?
C11 C12 U1 75.70(12) . . ?
C7 C12 U1 77.46(12) . . ?
C19 C12 U1 121.98(13) . . ?
C8 C13 C15 117.65(18) . . ?
C8 C13 C14 109.4(2) . . ?
C15 C13 C14 110.92(19) . . ?
C17 C16 C18 110.8(2) . . ?
C17 C16 C10 113.8(2) . . ?
C18 C16 C10 109.5(2) . . ?
C12 C19 C21 114.07(19) . . ?
C12 C19 C20 109.27(19) . . ?
C21 C19 C20 109.4(2) . . ?
C23 C22 C27 119.3(5) . . ?
C23 C22 C6 119.0(9) . . ?
C27 C22 C6 121.7(8) . . ?
C27B C22B C23B 123.0(10) . . ?
C27B C22B C6 114.6(17) . . ?
C23B C22B C6 122.4(18) . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 C28 120.1(5) . . ?
C22 C23 C28 120.1(6) . . ?
C22B C23B C24B 116.9(10) . . ?
C22B C23B C28B 123.4(13) . . ?
C24B C23B C28B 119.6(10) . . ?
C25 C24 C23 121.3(4) . . ?
C25B C24B C23B 122.8(8) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 C31 121.6(4) . . ?
C26 C25 C31 119.9(4) . . ?
C24B C25B C26B 118.1(7) . . ?
C24B C25B C31B 120.2(8) . . ?
C26B C25B C31B 121.7(8) . . ?
C27 C26 C25 122.2(4) . . ?
C25B C26B C27B 120.7(7) . . ?
C26 C27 C22 118.8(5) . . ?
C26 C27 C34 119.6(4) . . ?
C22 C27 C34 121.4(6) . . ?
C22B C27B C26B 118.4(10) . . ?
C22B C27B C34B 124.0(14) . . ?
C26B C27B C34B 117.6(10) . . ?
C29 C28 C23 111.5(4) . . ?
C29 C28 C30 109.2(5) . . ?
C23 C28 C30 114.3(4) . . ?
C23B C28B C30B 111.5(8) . . ?
C23B C28B C29B 110.8(9) . . ?
C30B C28B C29B 109.9(10) . . ?
C32 C31 C33 110.3(8) . . ?
C32 C31 C25 112.6(7) . . ?
C33 C31 C25 111.1(4) . . ?
C25B C31B C33B 111.5(7) . . ?
C25B C31B C32B 110.1(16) . . ?
C33B C31B C32B 113.8(16) . . ?
C27 C34 C36 109.9(5) . . ?
C27 C34 C35 112.1(4) . . ?
C36 C34 C35 111.2(7) . . ?
C27B C34B C35B 115.7(10) . . ?
C27B C34B C36B 112.6(12) . . ?
C35B C34B C36B 109.2(15) . . ?
C38 C37 C42 119.29(19) . . ?
C38 C37 S2 120.88(16) . . ?
C42 C37 S2 119.82(16) . . ?
C39 C38 C37 120.69(19) . . ?
C39 C38 C43 120.49(19) . . ?
C37 C38 C43 118.83(18) . . ?
C40 C39 C38 120.0(2) . . ?
C41 C40 C39 119.5(2) . . ?
C40 C41 C42 121.5(2) . . ?
C41 C42 C37 118.97(19) . . ?
C41 C42 C58 120.16(19) . . ?
C37 C42 C58 120.86(19) . . ?
C48 C43 C44 120.01(19) . . ?
C48 C43 C38 120.01(19) . . ?
C44 C43 C38 119.96(18) . . ?
C45 C44 C43 118.84(19) . . ?
C45 C44 C49 120.44(19) . . ?
C43 C44 C49 120.60(19) . . ?
C46 C45 C44 122.3(2) . . ?
C45 C46 C47 117.5(2) . . ?
C45 C46 C52 121.1(2) . . ?
C47 C46 C52 121.3(2) . . ?
C48 C47 C46 121.9(2) . . ?
C47 C48 C43 119.38(19) . . ?
C47 C48 C55 119.37(18) . . ?
C43 C48 C55 120.76(19) . . ?
C51 C49 C44 113.32(19) . . ?
C51 C49 C50 110.01(19) . . ?
C44 C49 C50 112.36(18) . . ?
C53 C52 C54 109.7(2) . . ?
C53 C52 C46 112.7(2) . . ?
C54 C52 C46 112.0(2) . . ?
C56 C55 C48 114.23(19) . . ?
C56 C55 C57 110.11(19) . . ?
C48 C55 C57 107.72(19) . . ?
C59 C58 C63 119.99(19) . . ?
C59 C58 C42 119.97(18) . . ?
C63 C58 C42 120.03(19) . . ?
C60 C59 C58 119.24(19) . . ?
C60 C59 C64 119.03(19) . . ?
C58 C59 C64 121.73(19) . . ?
C61 C60 C59 121.7(2) . . ?
C60 C61 C62 118.1(2) . . ?
C60 C61 C67 122.6(2) . . ?
C62 C61 C67 119.2(2) . . ?
C61 C62 C63 122.4(2) . . ?
C62 C63 C58 118.5(2) . . ?
C62 C63 C70 120.93(19) . . ?
C58 C63 C70 120.6(2) . . ?
C59 C64 C65 112.03(19) . . ?
C59 C64 C66 110.95(18) . . ?
C65 C64 C66 111.4(2) . . ?
C68 C67 C61 114.1(2) . . ?
C68 C67 C69 109.9(2) . . ?
C61 C67 C69 110.4(2) . . ?
C63 C70 C71 113.3(2) . . ?
C63 C70 C72 111.12(19) . . ?
C71 C70 C72 109.1(2) . . ?
C101 C102 C103 110.1(4) . . ?
C104 C103 C102 114.7(4) . . ?
C105 C104 C103 115.9(4) . . ?
C104 C105 C106 112.5(4) . . ?
C203 C202 C201 112.8(2) . . ?
C202 C203 C203 113.9(3) . 2_676 ?

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 S1 C1 C2 -6.1(2) . . . . ?
U1 S1 C1 C6 174.18(15) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
S1 C1 C2 C3 -177.46(17) . . . . ?
C6 C1 C2 C7 -179.2(2) . . . . ?
S1 C1 C2 C7 1.1(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C7 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C22B -172.1(12) . . . . ?
C4 C5 C6 C22 174.1(6) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
S1 C1 C6 C5 178.78(18) . . . . ?
C2 C1 C6 C22B 170.5(13) . . . . ?
S1 C1 C6 C22B -9.7(13) . . . . ?
C2 C1 C6 C22 -175.6(6) . . . . ?
S1 C1 C6 C22 4.1(6) . . . . ?
C3 C2 C7 C8 -83.6(3) . . . . ?
C1 C2 C7 C8 97.8(2) . . . . ?
C3 C2 C7 C12 93.8(3) . . . . ?
C1 C2 C7 C12 -84.7(3) . . . . ?
C12 C7 C8 C9 2.6(3) . . . . ?
C2 C7 C8 C9 180.00(19) . . . . ?
C12 C7 C8 C13 -171.9(2) . . . . ?
C2 C7 C8 C13 5.5(3) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
C13 C8 C9 C10 172.9(2) . . . . ?
C7 C8 C9 U1 63.40(18) . . . . ?
C13 C8 C9 U1 -121.58(18) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
U1 C9 C10 C11 -65.94(17) . . . . ?
C8 C9 C10 C16 -174.8(2) . . . . ?
U1 C9 C10 C16 118.5(2) . . . . ?
C8 C9 C10 U1 66.7(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C16 C10 C11 C12 175.8(2) . . . . ?
U1 C10 C11 C12 -66.89(19) . . . . ?
C9 C10 C11 U1 67.03(18) . . . . ?
C16 C10 C11 U1 -117.28(19) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
U1 C11 C12 C7 -66.58(18) . . . . ?
C10 C11 C12 C19 -174.1(2) . . . . ?
U1 C11 C12 C19 118.96(19) . . . . ?
C10 C11 C12 U1 66.96(19) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
C2 C7 C12 C11 -179.24(19) . . . . ?
C8 C7 C12 C19 172.68(19) . . . . ?
C2 C7 C12 C19 -4.8(3) . . . . ?
C8 C7 C12 U1 -67.42(18) . . . . ?
C2 C7 C12 U1 115.12(18) . . . . ?
C9 C8 C13 C15 142.4(2) . . . . ?
C7 C8 C13 C15 -43.0(3) . . . . ?
C9 C8 C13 C14 -89.9(2) . . . . ?
C7 C8 C13 C14 84.7(3) . . . . ?
C9 C10 C16 C17 -19.3(3) . . . . ?
C11 C10 C16 C17 165.3(2) . . . . ?
U1 C10 C16 C17 75.1(2) . . . . ?
C9 C10 C16 C18 105.3(3) . . . . ?
C11 C10 C16 C18 -70.2(3) . . . . ?
U1 C10 C16 C18 -160.34(19) . . . . ?
C11 C12 C19 C21 -34.7(3) . . . . ?
C7 C12 C19 C21 150.9(2) . . . . ?
U1 C12 C19 C21 57.0(2) . . . . ?
C11 C12 C19 C20 88.1(2) . . . . ?
C7 C12 C19 C20 -86.3(2) . . . . ?
U1 C12 C19 C20 179.83(15) . . . . ?
C5 C6 C22 C23 99.1(16) . . . . ?
C1 C6 C22 C23 -86.3(17) . . . . ?
C5 C6 C22 C27 -81.4(18) . . . . ?
C1 C6 C22 C27 93.3(17) . . . . ?
C5 C6 C22B C27B -91(3) . . . . ?
C1 C6 C22B C27B 98(3) . . . . ?
C5 C6 C22B C23B 89(3) . . . . ?
C1 C6 C22B C23B -82(4) . . . . ?
C27 C22 C23 C24 -2(2) . . . . ?
C6 C22 C23 C24 177.2(11) . . . . ?
C27 C22 C23 C28 175.3(12) . . . . ?
C6 C22 C23 C28 -5(2) . . . . ?
C27B C22B C23B C24B -3(5) . . . . ?
C6 C22B C23B C24B 178(2) . . . . ?
C27B C22B C23B C28B 175(3) . . . . ?
C6 C22B C23B C28B -5(5) . . . . ?
C22 C23 C24 C25 0.0(14) . . . . ?
C28 C23 C24 C25 -177.7(4) . . . . ?
C22B C23B C24B C25B 0(3) . . . . ?
C28B C23B C24B C25B -176.9(9) . . . . ?
C23 C24 C25 C26 2.0(7) . . . . ?
C23 C24 C25 C31 -177.5(4) . . . . ?
C23B C24B C25B C26B 1.9(13) . . . . ?
C23B C24B C25B C31B -178.9(9) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C31 C25 C26 C27 177.9(4) . . . . ?
C24B C25B C26B C27B -2.0(13) . . . . ?
C31B C25B C26B C27B 178.8(9) . . . . ?
C25 C26 C27 C22 -0.8(13) . . . . ?
C25 C26 C27 C34 -176.3(4) . . . . ?
C23 C22 C27 C26 3(2) . . . . ?
C6 C22 C27 C26 -176.8(12) . . . . ?
C23 C22 C27 C34 178.2(12) . . . . ?
C6 C22 C27 C34 -1(2) . . . . ?
C23B C22B C27B C26B 2(5) . . . . ?
C6 C22B C27B C26B -178(2) . . . . ?
C23B C22B C27B C34B -177(3) . . . . ?
C6 C22B C27B C34B 3(5) . . . . ?
C25B C26B C27B C22B 0(3) . . . . ?
C25B C26B C27B C34B 179.3(10) . . . . ?
C24 C23 C28 C29 88.8(7) . . . . ?
C22 C23 C28 C29 -88.8(13) . . . . ?
C24 C23 C28 C30 -35.7(7) . . . . ?
C22 C23 C28 C30 146.7(12) . . . . ?
C22B C23B C28B C30B 122(3) . . . . ?
C24B C23B C28B C30B -60.5(14) . . . . ?
C22B C23B C28B C29B -115(3) . . . . ?
C24B C23B C28B C29B 62.3(14) . . . . ?
C24 C25 C31 C32 -69.9(8) . . . . ?
C26 C25 C31 C32 110.6(8) . . . . ?
C24 C25 C31 C33 54.4(5) . . . . ?
C26 C25 C31 C33 -125.1(4) . . . . ?
C24B C25B C31B C33B 121.4(10) . . . . ?
C26B C25B C31B C33B -59.4(11) . . . . ?
C24B C25B C31B C32B -111.3(17) . . . . ?
C26B C25B C31B C32B 67.9(17) . . . . ?
C26 C27 C34 C36 79.0(8) . . . . ?
C22 C27 C34 C36 -96.4(13) . . . . ?
C26 C27 C34 C35 -45.2(7) . . . . ?
C22 C27 C34 C35 139.4(12) . . . . ?
C22B C27B C34B C35B 131(3) . . . . ?
C26B C27B C34B C35B -48.8(17) . . . . ?
C22B C27B C34B C36B -103(3) . . . . ?
C26B C27B C34B C36B 77.8(17) . . . . ?
U1 S2 C37 C38 -10.8(2) . . . . ?
U1 S2 C37 C42 170.35(14) . . . . ?
C42 C37 C38 C39 1.2(3) . . . . ?
S2 C37 C38 C39 -177.66(16) . . . . ?
C42 C37 C38 C43 -179.03(18) . . . . ?
S2 C37 C38 C43 2.1(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C43 C38 C39 C40 179.8(2) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 C37 0.0(3) . . . . ?
C40 C41 C42 C58 179.1(2) . . . . ?
C38 C37 C42 C41 -1.0(3) . . . . ?
S2 C37 C42 C41 177.90(16) . . . . ?
C38 C37 C42 C58 179.91(19) . . . . ?
S2 C37 C42 C58 -1.2(3) . . . . ?
C39 C38 C43 C48 96.3(2) . . . . ?
C37 C38 C43 C48 -83.5(3) . . . . ?
C39 C38 C43 C44 -82.1(3) . . . . ?
C37 C38 C43 C44 98.1(2) . . . . ?
C48 C43 C44 C45 -0.9(3) . . . . ?
C38 C43 C44 C45 177.45(19) . . . . ?
C48 C43 C44 C49 -176.95(19) . . . . ?
C38 C43 C44 C49 1.4(3) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C49 C44 C45 C46 177.2(2) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C44 C45 C46 C52 -177.1(2) . . . . ?
C45 C46 C47 C48 -1.7(3) . . . . ?
C52 C46 C47 C48 175.5(2) . . . . ?
C46 C47 C48 C43 1.9(3) . . . . ?
C46 C47 C48 C55 -170.04(19) . . . . ?
C44 C43 C48 C47 -0.5(3) . . . . ?
C38 C43 C48 C47 -178.93(19) . . . . ?
C44 C43 C48 C55 171.28(19) . . . . ?
C38 C43 C48 C55 -7.1(3) . . . . ?
C45 C44 C49 C51 -24.9(3) . . . . ?
C43 C44 C49 C51 151.1(2) . . . . ?
C45 C44 C49 C50 100.6(2) . . . . ?
C43 C44 C49 C50 -83.4(2) . . . . ?
C45 C46 C52 C53 152.1(2) . . . . ?
C47 C46 C52 C53 -24.9(3) . . . . ?
C45 C46 C52 C54 27.8(3) . . . . ?
C47 C46 C52 C54 -149.2(2) . . . . ?
C47 C48 C55 C56 -42.4(3) . . . . ?
C43 C48 C55 C56 145.8(2) . . . . ?
C47 C48 C55 C57 80.3(2) . . . . ?
C43 C48 C55 C57 -91.5(2) . . . . ?
C41 C42 C58 C59 -86.6(3) . . . . ?
C37 C42 C58 C59 92.5(3) . . . . ?
C41 C42 C58 C63 94.6(3) . . . . ?
C37 C42 C58 C63 -86.3(3) . . . . ?
C63 C58 C59 C60 3.0(3) . . . . ?
C42 C58 C59 C60 -175.79(19) . . . . ?
C63 C58 C59 C64 -177.58(19) . . . . ?
C42 C58 C59 C64 3.6(3) . . . . ?
C58 C59 C60 C61 -0.8(3) . . . . ?
C64 C59 C60 C61 179.8(2) . . . . ?
C59 C60 C61 C62 -1.4(3) . . . . ?
C59 C60 C61 C67 179.5(2) . . . . ?
C60 C61 C62 C63 1.5(3) . . . . ?
C67 C61 C62 C63 -179.4(2) . . . . ?
C61 C62 C63 C58 0.6(3) . . . . ?
C61 C62 C63 C70 -178.9(2) . . . . ?
C59 C58 C63 C62 -2.9(3) . . . . ?
C42 C58 C63 C62 175.87(19) . . . . ?
C59 C58 C63 C70 176.7(2) . . . . ?
C42 C58 C63 C70 -4.5(3) . . . . ?
C60 C59 C64 C65 63.2(3) . . . . ?
C58 C59 C64 C65 -116.2(2) . . . . ?
C60 C59 C64 C66 -61.9(3) . . . . ?
C58 C59 C64 C66 118.6(2) . . . . ?
C60 C61 C67 C68 -27.0(3) . . . . ?
C62 C61 C67 C68 154.0(2) . . . . ?
C60 C61 C67 C69 97.4(3) . . . . ?
C62 C61 C67 C69 -81.7(3) . . . . ?
C62 C63 C70 C71 -28.0(3) . . . . ?
C58 C63 C70 C71 152.4(2) . . . . ?
C62 C63 C70 C72 95.1(3) . . . . ?
C58 C63 C70 C72 -84.4(3) . . . . ?
C101 C102 C103 C104 173.5(4) . . . . ?
C102 C103 C104 C105 -179.6(4) . . . . ?
C103 C104 C105 C106 65.7(5) . . . . ?
C201 C202 C203 C203 177.6(3) . . . 2_676 ?

_refine_diff_density_max         2.155
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.098




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_jdq38_sq
_database_code_depnum_ccdc_archive 'CCDC 2416631'
loop_
_audit_author_name
_audit_author_address
'Joshua Queen'
;University of California
United States of America
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H98 K S2 U'
_chemical_formula_weight         1304.75

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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2720(3)
_cell_length_b                   19.9414(4)
_cell_length_c                   24.2485(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.185(2)
_cell_angle_gamma                90
_cell_volume                     6830.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6543
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      65.00

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.074
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'Bruker SADABS 2016/2'
_exptl_absorpt_special_details   
;
Reflections not merged
104824 Corrected reflections written to file cu_jdq38_0m.hkl
Estimated minimum and maximum transmission:  0.5736  0.7526
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
;
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'IuS DIAMOND-II'
_diffrn_radiation_monochromator  'HELIOS MX Cu optic'
_diffrn_measurement_device_type  'Bruker D8 venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103487
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         65.308
_diffrn_reflns_theta_full        65.308
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11599
_reflns_number_gt                9328
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX5 v2023.9-2, 2023'
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_structure_solution    'Bruker SHELXTL 2018/2 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A brown crystal of approximate dimensions 0.030 x 0.088 x 0.104 mm was mounted 
in a cryoloop and transferred to a Bruker D8 Advance Photon III diffractometer 
system.  The APEX5 program package was used to determine the unit-cell 
parameters and for data collection (1 sec/frame scan time).  The raw frame data
was processed using SAINT and SADABS to yield the reflection data file.  
Subsequent calculations were carried out using the SHELXTL program package.  
The diffraction symmetry was 2/m and the systematic absences were consistent 
with the monoclinic space group P21/n that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms
were used throughout the analysis. 

Hydrogen atoms were included using a riding model.

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that n-hexane or diethyl ether solvent was present. The SQUEEZE
routine in the PLATON program package was used to account for the electrons 
in the solvent accessible voids.  

Least-squares analysis yielded wR2 = 0.1497 and Goof = 1.031 for 718 variables
refined against 11599 data (0.85 A), R1 = 0.0581 for 
those 9328 data with I > 2.0sigma(I).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+47.6652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         11599
_refine_ls_number_parameters     718
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.35032(2) 0.67686(2) 0.34558(2) 0.03468(11) Uani 1 1 d . . . . .
K1 K 0.62407(10) 0.70092(8) 0.23448(6) 0.0248(3) Uani 1 1 d . . . . .
S1 S 0.42421(14) 0.66590(12) 0.24112(8) 0.0394(5) Uani 1 1 d . . . . .
S2 S 0.54749(13) 0.71235(11) 0.34550(8) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.3402(5) 0.6904(4) 0.1838(3) 0.0346(18) Uani 1 1 d . . . . .
C2 C 0.2510(5) 0.7127(4) 0.1921(3) 0.0339(18) Uani 1 1 d . . . . .
C3 C 0.1859(6) 0.7299(5) 0.1477(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.1251 0.7447 0.1540 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2061(6) 0.7265(5) 0.0934(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.1593 0.7375 0.0629 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2959(6) 0.7067(5) 0.0847(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.3106 0.7042 0.0478 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3649(6) 0.6905(4) 0.1293(3) 0.0362(19) Uani 1 1 d . . . . .
C7 C 0.2314(6) 0.7189(4) 0.2521(3) 0.0357(19) Uani 1 1 d . . . . .
C8 C 0.1898(6) 0.6643(4) 0.2790(4) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1530(6) 0.6832(5) 0.3289(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.1174 0.6488 0.3475 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1792(6) 0.7431(5) 0.3580(4) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.2502(6) 0.7838(4) 0.3394(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.2738 0.8247 0.3609 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2617(6) 0.7773(4) 0.2812(4) 0.0382(19) Uani 1 1 d . . . . .
C13 C 0.1467(6) 0.6021(5) 0.2486(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.1285 0.5736 0.2793 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2136(7) 0.5588(5) 0.2228(5) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.2345 0.5825 0.1913 0.091 Uiso 1 1 calc R U . . .
H14B H 0.1817 0.5171 0.2096 0.091 Uiso 1 1 calc R U . . .
H14C H 0.2686 0.5484 0.2505 0.091 Uiso 1 1 calc R U . . .
C15 C 0.0556(7) 0.6156(6) 0.2134(5) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.0183 0.6467 0.2327 0.095 Uiso 1 1 calc R U . . .
H15B H 0.0207 0.5734 0.2060 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0674 0.6354 0.1780 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1314(7) 0.7673(5) 0.4073(4) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.1805 0.7717 0.4410 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0556(11) 0.7266(7) 0.4209(7) 0.094(5) Uani 1 1 d . . . . .
H17A H -0.0020 0.7364 0.3951 0.141 Uiso 1 1 calc R U . . .
H17B H 0.0447 0.7363 0.4591 0.141 Uiso 1 1 calc R U . . .
H17C H 0.0721 0.6792 0.4179 0.141 Uiso 1 1 calc R U . . .
C18 C 0.0885(10) 0.8370(6) 0.3920(6) 0.084(4) Uani 1 1 d . . . . .
H18A H 0.1348 0.8646 0.3761 0.127 Uiso 1 1 calc R U . . .
H18B H 0.0720 0.8588 0.4256 0.127 Uiso 1 1 calc R U . . .
H18C H 0.0314 0.8320 0.3647 0.127 Uiso 1 1 calc R U . . .
C19 C 0.3054(6) 0.8348(4) 0.2527(4) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.3325 0.8155 0.2203 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3863(7) 0.8686(5) 0.2904(4) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.3608 0.8936 0.3197 0.073 Uiso 1 1 calc R U . . .
H20B H 0.4194 0.8995 0.2684 0.073 Uiso 1 1 calc R U . . .
H20C H 0.4307 0.8344 0.3074 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2309(7) 0.8859(5) 0.2297(5) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.1877 0.8657 0.1991 0.082 Uiso 1 1 calc R U . . .
H21B H 0.2618 0.9250 0.2158 0.082 Uiso 1 1 calc R U . . .
H21C H 0.1950 0.8999 0.2593 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4647(6) 0.6767(5) 0.1189(3) 0.0370(18) Uani 1 1 d . . . . .
C23 C 0.5220(6) 0.7312(5) 0.1076(3) 0.0360(19) Uani 1 1 d . . . . .
C24 C 0.6132(6) 0.7163(5) 0.0962(4) 0.0388(19) Uani 1 1 d . . . . .
H24 H 0.6521 0.7522 0.0870 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6491(6) 0.6523(5) 0.0976(3) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.5915(6) 0.6001(5) 0.1104(4) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.6158 0.5557 0.1120 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4989(6) 0.6109(5) 0.1211(3) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.4898(6) 0.8026(5) 0.1088(4) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.4191 0.8017 0.1005 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5139(8) 0.8328(5) 0.1671(4) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.4831 0.8066 0.1936 0.081 Uiso 1 1 calc R U . . .
H29B H 0.4914 0.8793 0.1668 0.081 Uiso 1 1 calc R U . . .
H29C H 0.5826 0.8319 0.1783 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5230(8) 0.8478(6) 0.0660(5) 0.065(3) Uani 1 1 d . . . . .
H30A H 0.5909 0.8565 0.0759 0.097 Uiso 1 1 calc R U . . .
H30B H 0.4882 0.8903 0.0646 0.097 Uiso 1 1 calc R U . . .
H30C H 0.5115 0.8261 0.0294 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7469(6) 0.6381(5) 0.0825(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.7745 0.6818 0.0725 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8128(7) 0.6084(7) 0.1294(4) 0.062(3) Uani 1 1 d . . . . .
H32A H 0.8157 0.6374 0.1622 0.093 Uiso 1 1 calc R U . . .
H32B H 0.8761 0.6044 0.1185 0.093 Uiso 1 1 calc R U . . .
H32C H 0.7899 0.5639 0.1382 0.093 Uiso 1 1 calc R U . . .
C33 C 0.7417(9) 0.5921(8) 0.0318(5) 0.090(5) Uani 1 1 d . . . . .
H33A H 0.7106 0.5500 0.0395 0.134 Uiso 1 1 calc R U . . .
H33B H 0.8058 0.5826 0.0239 0.134 Uiso 1 1 calc R U . . .
H33C H 0.7052 0.6141 -0.0005 0.134 Uiso 1 1 calc R U . . .
C34 C 0.4375(6) 0.5512(5) 0.1304(4) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.3823 0.5683 0.1475 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4863(8) 0.4999(5) 0.1690(4) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.5337 0.4765 0.1507 0.082 Uiso 1 1 calc R U . . .
H35B H 0.4398 0.4675 0.1789 0.082 Uiso 1 1 calc R U . . .
H35C H 0.5175 0.5220 0.2028 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3988(9) 0.5199(6) 0.0746(5) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.3641 0.5539 0.0506 0.103 Uiso 1 1 calc R U . . .
H36B H 0.3561 0.4829 0.0804 0.103 Uiso 1 1 calc R U . . .
H36C H 0.4514 0.5028 0.0567 0.103 Uiso 1 1 calc R U . . .
C37 C 0.6226(6) 0.6878(4) 0.4054(3) 0.0308(17) Uani 1 1 d . . . . .
C38 C 0.5853(6) 0.6530(4) 0.4485(3) 0.0355(18) Uani 1 1 d . . . . .
C39 C 0.6448(6) 0.6341(4) 0.4958(3) 0.0383(19) Uani 1 1 d . . . . .
H39 H 0.6195 0.6107 0.5244 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7415(6) 0.6484(5) 0.5024(4) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.7812 0.6372 0.5360 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7785(6) 0.6793(5) 0.4593(3) 0.0394(19) Uani 1 1 d . . . . .
H41 H 0.8444 0.6883 0.4630 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7215(5) 0.6972(4) 0.4111(3) 0.0317(17) Uani 1 1 d . . . . .
C43 C 0.4814(5) 0.6345(4) 0.4388(3) 0.0328(17) Uani 1 1 d . . . . .
C44 C 0.4115(7) 0.6755(4) 0.4586(4) 0.047(2) Uani 1 1 d D . . . .
C45 C 0.3187(7) 0.6506(5) 0.4531(4) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.2722 0.6766 0.4678 0.058 Uiso 1 1 calc R U . . .
C46 C 0.2911(6) 0.5900(5) 0.4274(4) 0.050(2) Uani 1 1 d . . . . .
C47 C 0.3574(6) 0.5554(4) 0.4003(4) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.3380 0.5183 0.3769 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4538(5) 0.5763(4) 0.4083(4) 0.0359(19) Uani 1 1 d . . . . .
C49 C 0.4553(12) 0.7359(6) 0.4934(4) 0.052(4) Uani 0.64 1 d D . P A 1
H49 H 0.5233 0.7408 0.4882 0.063 Uiso 0.64 1 calc R U P A 1
C49A C 0.4148(15) 0.7395(6) 0.4933(5) 0.027(6) Uiso 0.36 1 d D . P A 2
H49A H 0.3496 0.7588 0.4896 0.032 Uiso 0.36 1 calc R U P A 2
C50 C 0.4019(12) 0.8011(7) 0.4752(7) 0.060(4) Uani 0.64 1 d D . P A 1
H50A H 0.4018 0.8081 0.4352 0.090 Uiso 0.64 1 calc R U P A 1
H50B H 0.4332 0.8390 0.4960 0.090 Uiso 0.64 1 calc R U P A 1
H50C H 0.3365 0.7977 0.4830 0.090 Uiso 0.64 1 calc R U P A 1
C50A C 0.4807(16) 0.7910(11) 0.4717(10) 0.037(5) Uiso 0.36 1 d D . P A 2
H50D H 0.5441 0.7718 0.4731 0.055 Uiso 0.36 1 calc R U P A 2
H50E H 0.4839 0.8313 0.4950 0.055 Uiso 0.36 1 calc R U P A 2
H50F H 0.4560 0.8029 0.4331 0.055 Uiso 0.36 1 calc R U P A 2
C51 C 0.4486(7) 0.7249(5) 0.5549(3) 0.050(2) Uani 1 1 d D . . . .
H51A H 0.3824 0.7176 0.5597 0.074 Uiso 0.64 1 calc R U P A 1
H51B H 0.4730 0.7645 0.5763 0.074 Uiso 0.64 1 calc R U P A 1
H51C H 0.4863 0.6855 0.5684 0.074 Uiso 0.64 1 calc R U P A 1
H51D H 0.4022 0.6964 0.5698 0.074 Uiso 0.36 1 calc R U P A 2
H51E H 0.4556 0.7672 0.5757 0.074 Uiso 0.36 1 calc R U P A 2
H51F H 0.5098 0.7018 0.5587 0.074 Uiso 0.36 1 calc R U P A 2
C52 C 0.1948(7) 0.5589(6) 0.4324(5) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.1462 0.5947 0.4227 0.078 Uiso 1 1 calc R U . . .
C53 C 0.1671(7) 0.5013(7) 0.3946(6) 0.079(4) Uani 1 1 d . . . . .
H53A H 0.1696 0.5148 0.3560 0.119 Uiso 1 1 calc R U . . .
H53B H 0.1025 0.4872 0.3985 0.119 Uiso 1 1 calc R U . . .
H53C H 0.2108 0.4639 0.4045 0.119 Uiso 1 1 calc R U . . .
C54 C 0.1916(8) 0.5394(6) 0.4933(6) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.2395 0.5050 0.5047 0.117 Uiso 1 1 calc R U . . .
H54B H 0.1287 0.5217 0.4970 0.117 Uiso 1 1 calc R U . . .
H54C H 0.2045 0.5790 0.5171 0.117 Uiso 1 1 calc R U . . .
C55 C 0.5271(5) 0.5305(4) 0.3871(3) 0.0347(18) Uani 1 1 d . . . . .
H55 H 0.5854 0.5579 0.3855 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4951(7) 0.5038(5) 0.3290(4) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.4404 0.4743 0.3296 0.070 Uiso 1 1 calc R U . . .
H56B H 0.5468 0.4786 0.3162 0.070 Uiso 1 1 calc R U . . .
H56C H 0.4772 0.5414 0.3036 0.070 Uiso 1 1 calc R U . . .
C57 C 0.5539(8) 0.4736(5) 0.4274(5) 0.061(3) Uani 1 1 d . . . . .
H57A H 0.5700 0.4916 0.4651 0.092 Uiso 1 1 calc R U . . .
H57B H 0.6086 0.4497 0.4167 0.092 Uiso 1 1 calc R U . . .
H57C H 0.5004 0.4426 0.4263 0.092 Uiso 1 1 calc R U . . .
C58 C 0.7652(5) 0.7221(4) 0.3621(3) 0.0325(18) Uani 1 1 d . . . . .
C59 C 0.8036(5) 0.6735(4) 0.3284(3) 0.0337(17) Uani 1 1 d . . . . .
C60 C 0.8432(6) 0.6975(4) 0.2820(4) 0.0382(19) Uani 1 1 d . . . . .
H60 H 0.8700 0.6661 0.2593 0.046 Uiso 1 1 calc R U . . .
C61 C 0.8447(6) 0.7640(4) 0.2684(4) 0.0379(19) Uani 1 1 d . . . . .
C62 C 0.8080(6) 0.8099(4) 0.3019(4) 0.041(2) Uani 1 1 d . . . . .
H62 H 0.8104 0.8562 0.2931 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7666(7) 0.7902(4) 0.3495(4) 0.041(2) Uani 1 1 d . . . . .
C64 C 0.8022(6) 0.5996(5) 0.3401(4) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.7719 0.5937 0.3746 0.051 Uiso 1 1 calc R U . . .
C65 C 0.7434(9) 0.5611(5) 0.2944(5) 0.068(3) Uani 1 1 d . . . . .
H65A H 0.6787 0.5787 0.2889 0.101 Uiso 1 1 calc R U . . .
H65B H 0.7424 0.5136 0.3047 0.101 Uiso 1 1 calc R U . . .
H65C H 0.7709 0.5659 0.2598 0.101 Uiso 1 1 calc R U . . .
C66 C 0.9000(8) 0.5702(6) 0.3519(7) 0.085(4) Uani 1 1 d . . . . .
H66A H 0.9322 0.5755 0.3191 0.127 Uiso 1 1 calc R U . . .
H66B H 0.8955 0.5224 0.3606 0.127 Uiso 1 1 calc R U . . .
H66C H 0.9360 0.5934 0.3837 0.127 Uiso 1 1 calc R U . . .
C67 C 0.8879(6) 0.7866(5) 0.2165(4) 0.042(2) Uani 1 1 d . . . . .
H67 H 0.8978 0.7458 0.1941 0.050 Uiso 1 1 calc R U . . .
C68 C 0.8214(7) 0.8334(5) 0.1803(4) 0.051(2) Uani 1 1 d . . . . .
H68A H 0.7629 0.8095 0.1663 0.076 Uiso 1 1 calc R U . . .
H68B H 0.8519 0.8488 0.1489 0.076 Uiso 1 1 calc R U . . .
H68C H 0.8066 0.8721 0.2024 0.076 Uiso 1 1 calc R U . . .
C69 C 0.9828(7) 0.8196(6) 0.2333(4) 0.057(3) Uani 1 1 d . . . . .
H69A H 0.9739 0.8626 0.2514 0.086 Uiso 1 1 calc R U . . .
H69B H 1.0133 0.8272 0.2001 0.086 Uiso 1 1 calc R U . . .
H69C H 1.0229 0.7903 0.2592 0.086 Uiso 1 1 calc R U . . .
C70 C 0.7293(7) 0.8423(5) 0.3853(4) 0.050(2) Uani 1 1 d . . . . .
H70 H 0.6872 0.8189 0.4087 0.060 Uiso 1 1 calc R U . . .
C71 C 0.8102(9) 0.8737(6) 0.4248(5) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.8493 0.8382 0.4442 0.104 Uiso 1 1 calc R U . . .
H71B H 0.7842 0.9019 0.4521 0.104 Uiso 1 1 calc R U . . .
H71C H 0.8492 0.9013 0.4034 0.104 Uiso 1 1 calc R U . . .
C72 C 0.6697(9) 0.8961(6) 0.3516(5) 0.069(3) Uani 1 1 d . . . . .
H72A H 0.7082 0.9190 0.3270 0.104 Uiso 1 1 calc R U . . .
H72B H 0.6477 0.9287 0.3771 0.104 Uiso 1 1 calc R U . . .
H72C H 0.6150 0.8750 0.3292 0.104 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 C11 2.561(9) . ?
U1 C8 2.619(10) . ?
U1 C12 2.736(9) . ?
U1 C44 2.756(9) . ?
U1 C47 2.757(9) . ?
U1 C45 2.759(9) . ?
U1 C7 2.761(8) . ?
U1 C9 2.790(9) . ?
U1 C48 2.806(9) . ?
U1 C10 2.830(8) . ?
U1 C43 2.849(8) . ?
U1 C46 2.852(10) . ?
U1 S1 2.8873(19) . ?
U1 S2 2.9020(19) . ?
K1 S1 2.963(2) . ?
K1 S2 3.055(2) . ?
K1 C60 3.176(9) . ?
K1 C59 3.224(8) . ?
K1 C23 3.267(8) . ?
K1 C24 3.350(9) . ?
K1 C61 3.382(9) . ?
K1 C22 3.384(8) . ?
K1 C58 3.470(8) . ?
K1 C25 3.525(8) . ?
S1 C1 1.770(8) . ?
S2 C37 1.748(8) . ?
C1 C2 1.389(11) . ?
C1 C6 1.417(11) . ?
C2 C3 1.362(12) . ?
C2 C7 1.525(11) . ?
C3 C4 1.389(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C22 1.506(11) . ?
C7 C12 1.397(12) . ?
C7 C8 1.440(12) . ?
C8 C9 1.435(12) . ?
C8 C13 1.527(13) . ?
C9 C10 1.410(13) . ?
C9 H9 1.0000 . ?
C10 C11 1.420(13) . ?
C10 C16 1.537(12) . ?
C11 C12 1.450(12) . ?
C11 H11 1.0000 . ?
C12 C19 1.519(11) . ?
C13 C15 1.475(14) . ?
C13 C14 1.490(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.429(16) . ?
C16 C18 1.543(16) . ?
C16 H16 1.0000 . ?
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 C21 1.521(13) . ?
C19 C20 1.524(13) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.399(13) . ?
C22 C23 1.411(12) . ?
C23 C24 1.401(11) . ?
C23 C28 1.499(13) . ?
C24 C25 1.374(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(13) . ?
C25 C31 1.519(11) . ?
C26 C27 1.399(12) . ?
C26 H26 0.9500 . ?
C27 C34 1.514(12) . ?
C28 C30 1.502(13) . ?
C28 C29 1.530(14) . ?
C28 H28 1.0000 . ?
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 1.490(14) . ?
C31 C33 1.528(15) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.491(13) . ?
C34 C36 1.521(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.411(11) . ?
C37 C38 1.420(11) . ?
C38 C39 1.378(12) . ?
C38 C43 1.514(11) . ?
C39 C40 1.396(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(12) . ?
C41 H41 0.9500 . ?
C42 C58 1.503(10) . ?
C43 C48 1.402(12) . ?
C43 C44 1.425(12) . ?
C44 C45 1.401(13) . ?
C44 C49A 1.524(10) . ?
C44 C49 1.550(9) . ?
C45 C46 1.391(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(12) . ?
C46 C52 1.527(13) . ?
C47 C48 1.424(11) . ?
C47 H47 0.9500 . ?
C48 C55 1.531(10) . ?
C49 C51 1.526(9) . ?
C49 C50 1.539(10) . ?
C49 H49 1.0000 . ?
C49A C51 1.533(10) . ?
C49A C50A 1.534(10) . ?
C49A H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 C53 1.488(18) . ?
C52 C54 1.535(17) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.511(13) . ?
C55 C56 1.514(12) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.394(12) . ?
C58 C59 1.427(12) . ?
C59 C60 1.412(11) . ?
C59 C64 1.500(12) . ?
C60 C61 1.367(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(12) . ?
C61 C67 1.545(11) . ?
C62 C63 1.423(12) . ?
C62 H62 0.9500 . ?
C63 C70 1.499(13) . ?
C64 C65 1.503(14) . ?
C64 C66 1.504(14) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.508(13) . ?
C67 C68 1.518(13) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.526(15) . ?
C70 C72 1.530(15) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
C11 U1 C8 67.1(3) . . ?
C11 U1 C12 31.6(3) . . ?
C8 U1 C12 54.9(3) . . ?
C11 U1 C44 99.3(3) . . ?
C8 U1 C44 137.5(3) . . ?
C12 U1 C44 129.0(3) . . ?
C11 U1 C47 137.9(3) . . ?
C8 U1 C47 100.5(3) . . ?
C12 U1 C47 154.2(3) . . ?
C44 U1 C47 61.8(3) . . ?
C11 U1 C45 92.7(3) . . ?
C8 U1 C45 108.5(3) . . ?
C12 U1 C45 123.6(3) . . ?
C44 U1 C45 29.4(3) . . ?
C47 U1 C45 51.5(3) . . ?
C11 U1 C7 55.0(3) . . ?
C8 U1 C7 30.9(3) . . ?
C12 U1 C7 29.4(3) . . ?
C44 U1 C7 152.9(3) . . ?
C47 U1 C7 129.7(3) . . ?
C45 U1 C7 132.0(3) . . ?
C11 U1 C9 53.8(3) . . ?
C8 U1 C9 30.6(3) . . ?
C12 U1 C9 60.6(3) . . ?
C44 U1 C9 108.4(3) . . ?
C47 U1 C9 94.4(3) . . ?
C45 U1 C9 81.3(3) . . ?
C7 U1 C9 51.5(2) . . ?
C11 U1 C48 150.9(3) . . ?
C8 U1 C48 127.8(3) . . ?
C12 U1 C48 175.6(2) . . ?
C44 U1 C48 52.1(2) . . ?
C47 U1 C48 29.7(2) . . ?
C45 U1 C48 59.8(2) . . ?
C7 U1 C48 151.2(2) . . ?
C9 U1 C48 123.6(2) . . ?
C11 U1 C10 30.0(3) . . ?
C8 U1 C10 54.4(3) . . ?
C12 U1 C10 51.9(2) . . ?
C44 U1 C10 93.1(3) . . ?
C47 U1 C10 109.4(2) . . ?
C45 U1 C10 74.2(3) . . ?
C7 U1 C10 60.4(2) . . ?
C9 U1 C10 29.1(3) . . ?
C48 U1 C10 132.2(2) . . ?
C11 U1 C43 126.2(3) . . ?
C8 U1 C43 151.4(3) . . ?
C12 U1 C43 150.2(2) . . ?
C44 U1 C43 29.4(2) . . ?
C47 U1 C43 51.9(2) . . ?
C45 U1 C43 51.0(2) . . ?
C7 U1 C43 176.9(2) . . ?
C9 U1 C43 131.6(2) . . ?
C48 U1 C43 28.7(2) . . ?
C10 U1 C43 122.2(2) . . ?
C11 U1 C46 109.1(3) . . ?
C8 U1 C46 92.9(3) . . ?
C12 U1 C46 133.1(2) . . ?
C44 U1 C46 52.0(3) . . ?
C47 U1 C46 29.0(3) . . ?
C45 U1 C46 28.6(3) . . ?
C7 U1 C46 123.2(3) . . ?
C9 U1 C46 74.7(3) . . ?
C48 U1 C46 51.3(2) . . ?
C10 U1 C46 82.2(3) . . ?
C43 U1 C46 59.6(2) . . ?
C11 U1 S1 106.4(2) . . ?
C8 U1 S1 81.31(19) . . ?
C12 U1 S1 75.63(18) . . ?
C44 U1 S1 140.21(19) . . ?
C47 U1 S1 111.28(19) . . ?
C45 U1 S1 160.75(19) . . ?
C7 U1 S1 63.99(16) . . ?
C9 U1 S1 111.29(19) . . ?
C48 U1 S1 101.03(16) . . ?
C10 U1 S1 123.9(2) . . ?
C43 U1 S1 113.15(16) . . ?
C46 U1 S1 138.3(2) . . ?
C11 U1 S2 109.3(2) . . ?
C8 U1 S2 141.8(2) . . ?
C12 U1 S2 100.99(18) . . ?
C44 U1 S2 80.41(19) . . ?
C47 U1 S2 104.20(17) . . ?
C45 U1 S2 109.6(2) . . ?
C7 U1 S2 114.08(17) . . ?
C9 U1 S2 161.35(19) . . ?
C48 U1 S2 74.86(16) . . ?
C10 U1 S2 137.5(2) . . ?
C43 U1 S2 62.98(15) . . ?
C46 U1 S2 122.16(19) . . ?
S1 U1 S2 62.78(6) . . ?
S1 K1 S2 60.12(6) . . ?
S1 K1 C60 151.76(17) . . ?
S2 K1 C60 97.98(16) . . ?
S1 K1 C59 126.59(15) . . ?
S2 K1 C59 74.81(15) . . ?
C60 K1 C59 25.5(2) . . ?
S1 K1 C23 77.95(15) . . ?
S2 K1 C23 130.44(15) . . ?
C60 K1 C23 129.0(2) . . ?
C59 K1 C23 154.1(2) . . ?
S1 K1 C24 99.70(15) . . ?
S2 K1 C24 154.73(15) . . ?
C60 K1 C24 105.6(2) . . ?
C59 K1 C24 129.9(2) . . ?
C23 K1 C24 24.40(19) . . ?
S1 K1 C61 160.83(15) . . ?
S2 K1 C61 101.26(15) . . ?
C60 K1 C61 23.8(2) . . ?
C59 K1 C61 43.3(2) . . ?
C23 K1 C61 115.8(2) . . ?
C24 K1 C61 96.8(2) . . ?
S1 K1 C22 58.16(14) . . ?
S2 K1 C22 117.25(14) . . ?
C60 K1 C22 144.0(2) . . ?
C59 K1 C22 159.1(2) . . ?
C23 K1 C22 24.4(2) . . ?
C24 K1 C22 41.75(19) . . ?
C61 K1 C22 138.4(2) . . ?
S1 K1 C58 114.92(13) . . ?
S2 K1 C58 55.94(13) . . ?
C60 K1 C58 42.45(19) . . ?
C59 K1 C58 24.3(2) . . ?
C23 K1 C58 160.4(2) . . ?
C24 K1 C58 145.10(19) . . ?
C61 K1 C58 48.36(18) . . ?
C22 K1 C58 173.07(18) . . ?
S1 K1 C25 102.33(15) . . ?
S2 K1 C25 161.33(16) . . ?
C60 K1 C25 96.3(2) . . ?
C59 K1 C25 116.2(2) . . ?
C23 K1 C25 41.9(2) . . ?
C24 K1 C25 22.9(2) . . ?
C61 K1 C25 96.7(2) . . ?
C22 K1 C25 47.70(19) . . ?
C58 K1 C25 138.57(19) . . ?
C1 S1 U1 112.1(3) . . ?
C1 S1 K1 116.3(3) . . ?
U1 S1 K1 120.29(8) . . ?
C37 S2 U1 114.3(3) . . ?
C37 S2 K1 117.2(3) . . ?
U1 S2 K1 116.81(7) . . ?
C2 C1 C6 119.3(7) . . ?
C2 C1 S1 120.5(6) . . ?
C6 C1 S1 120.1(6) . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C7 122.5(7) . . ?
C1 C2 C7 117.4(7) . . ?
C2 C3 C4 121.8(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C22 119.6(7) . . ?
C1 C6 C22 121.5(7) . . ?
C12 C7 C8 121.3(8) . . ?
C12 C7 C2 117.6(7) . . ?
C8 C7 C2 120.9(8) . . ?
C12 C7 U1 74.3(5) . . ?
C8 C7 U1 69.1(5) . . ?
C2 C7 U1 125.7(5) . . ?
C9 C8 C7 114.0(8) . . ?
C9 C8 C13 116.7(8) . . ?
C7 C8 C13 124.0(8) . . ?
C9 C8 U1 81.3(5) . . ?
C7 C8 U1 80.0(5) . . ?
C13 C8 U1 129.2(6) . . ?
C10 C9 C8 122.8(8) . . ?
C10 C9 U1 77.0(5) . . ?
C8 C9 U1 68.1(5) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
U1 C9 H9 118.1 . . ?
C9 C10 C11 118.4(8) . . ?
C9 C10 C16 122.7(8) . . ?
C11 C10 C16 118.9(8) . . ?
C9 C10 U1 73.9(5) . . ?
C11 C10 U1 64.4(5) . . ?
C16 C10 U1 135.6(6) . . ?
C10 C11 C12 116.2(8) . . ?
C10 C11 U1 85.5(5) . . ?
C12 C11 U1 80.9(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
U1 C11 H11 120.3 . . ?
C7 C12 C11 119.8(8) . . ?
C7 C12 C19 121.1(8) . . ?
C11 C12 C19 119.1(8) . . ?
C7 C12 U1 76.3(5) . . ?
C11 C12 U1 67.6(5) . . ?
C19 C12 U1 128.8(6) . . ?
C15 C13 C14 115.2(9) . . ?
C15 C13 C8 113.2(8) . . ?
C14 C13 C8 115.8(7) . . ?
C15 C13 H13 103.5 . . ?
C14 C13 H13 103.5 . . ?
C8 C13 H13 103.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C10 115.9(10) . . ?
C17 C16 C18 106.2(9) . . ?
C10 C16 C18 107.5(9) . . ?
C17 C16 H16 109.0 . . ?
C10 C16 H16 109.0 . . ?
C18 C16 H16 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C21 111.2(7) . . ?
C12 C19 C20 112.7(8) . . ?
C21 C19 C20 110.7(8) . . ?
C12 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121.4(7) . . ?
C27 C22 C6 119.9(8) . . ?
C23 C22 C6 118.8(8) . . ?
C27 C22 K1 85.0(5) . . ?
C23 C22 K1 73.2(5) . . ?
C6 C22 K1 112.1(5) . . ?
C24 C23 C22 117.2(8) . . ?
C24 C23 C28 120.1(8) . . ?
C22 C23 C28 122.7(7) . . ?
C24 C23 K1 81.1(5) . . ?
C22 C23 K1 82.4(5) . . ?
C28 C23 K1 104.7(5) . . ?
C25 C24 C23 123.0(8) . . ?
C25 C24 K1 85.7(5) . . ?
C23 C24 K1 74.5(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
K1 C24 H24 111.0 . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 C31 121.2(8) . . ?
C26 C25 C31 120.5(9) . . ?
C24 C25 K1 71.4(5) . . ?
C26 C25 K1 81.5(5) . . ?
C31 C25 K1 119.8(6) . . ?
C25 C26 C27 122.1(8) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 118.1(8) . . ?
C22 C27 C34 122.5(7) . . ?
C26 C27 C34 119.3(8) . . ?
C23 C28 C30 115.3(8) . . ?
C23 C28 C29 111.3(8) . . ?
C30 C28 C29 110.6(9) . . ?
C23 C28 H28 106.3 . . ?
C30 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C25 113.1(8) . . ?
C32 C31 C33 109.2(10) . . ?
C25 C31 C33 111.3(8) . . ?
C32 C31 H31 107.7 . . ?
C25 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 113.8(8) . . ?
C35 C34 C36 110.8(9) . . ?
C27 C34 C36 109.5(8) . . ?
C35 C34 H34 107.5 . . ?
C27 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 117.8(7) . . ?
C42 C37 S2 122.1(6) . . ?
C38 C37 S2 119.9(6) . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 C43 122.5(7) . . ?
C37 C38 C43 117.8(7) . . ?
C38 C39 C40 121.5(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 118.8(8) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C42 C41 C40 121.1(8) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 120.9(7) . . ?
C41 C42 C58 119.7(7) . . ?
C37 C42 C58 119.2(7) . . ?
C48 C43 C44 119.7(7) . . ?
C48 C43 C38 118.6(7) . . ?
C44 C43 C38 121.6(7) . . ?
C48 C43 U1 73.9(5) . . ?
C44 C43 U1 71.7(5) . . ?
C38 C43 U1 124.7(5) . . ?
C45 C44 C43 117.5(8) . . ?
C45 C44 C49A 107.6(10) . . ?
C43 C44 C49A 134.2(11) . . ?
C45 C44 C49 129.0(9) . . ?
C43 C44 C49 112.4(9) . . ?
C45 C44 U1 75.4(6) . . ?
C43 C44 U1 78.9(5) . . ?
C49A C44 U1 121.3(7) . . ?
C49 C44 U1 125.3(6) . . ?
C46 C45 C44 123.6(8) . . ?
C46 C45 U1 79.4(6) . . ?
C44 C45 U1 75.2(5) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
U1 C45 H45 117.8 . . ?
C45 C46 C47 117.9(8) . . ?
C45 C46 C52 121.3(9) . . ?
C47 C46 C52 120.6(9) . . ?
C45 C46 U1 72.0(5) . . ?
C47 C46 U1 71.8(5) . . ?
C52 C46 U1 131.3(7) . . ?
C46 C47 C48 119.6(8) . . ?
C46 C47 U1 79.2(6) . . ?
C48 C47 U1 77.1(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
U1 C47 H47 114.1 . . ?
C43 C48 C47 120.4(7) . . ?
C43 C48 C55 121.1(7) . . ?
C47 C48 C55 118.2(7) . . ?
C43 C48 U1 77.4(5) . . ?
C47 C48 U1 73.3(5) . . ?
C55 C48 U1 125.2(6) . . ?
C51 C49 C50 107.7(11) . . ?
C51 C49 C44 110.1(9) . . ?
C50 C49 C44 110.8(11) . . ?
C51 C49 H49 109.4 . . ?
C50 C49 H49 109.4 . . ?
C44 C49 H49 109.4 . . ?
C44 C49A C51 111.1(10) . . ?
C44 C49A C50A 110.2(14) . . ?
C51 C49A C50A 109.6(14) . . ?
C44 C49A H49A 108.6 . . ?
C51 C49A H49A 108.6 . . ?
C50A C49A H49A 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49A C51 H51D 109.5 . . ?
C49A C51 H51E 109.5 . . ?
H51D C51 H51E 109.5 . . ?
C49A C51 H51F 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C53 C52 C46 115.4(9) . . ?
C53 C52 C54 110.8(9) . . ?
C46 C52 C54 109.2(10) . . ?
C53 C52 H52 107.0 . . ?
C46 C52 H52 107.0 . . ?
C54 C52 H52 107.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 110.6(8) . . ?
C57 C55 C48 110.6(7) . . ?
C56 C55 C48 113.0(7) . . ?
C57 C55 H55 107.4 . . ?
C56 C55 H55 107.4 . . ?
C48 C55 H55 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 121.2(7) . . ?
C63 C58 C42 121.1(7) . . ?
C59 C58 C42 117.7(7) . . ?
C63 C58 K1 87.0(5) . . ?
C59 C58 K1 68.2(4) . . ?
C42 C58 K1 114.3(5) . . ?
C60 C59 C58 117.1(7) . . ?
C60 C59 C64 120.1(8) . . ?
C58 C59 C64 122.8(7) . . ?
C60 C59 K1 75.4(5) . . ?
C58 C59 K1 87.6(5) . . ?
C64 C59 K1 105.7(5) . . ?
C61 C60 C59 122.9(8) . . ?
C61 C60 K1 86.6(5) . . ?
C59 C60 K1 79.1(5) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
K1 C60 H60 105.1 . . ?
C60 C61 C62 118.8(7) . . ?
C60 C61 C67 120.1(8) . . ?
C62 C61 C67 121.1(8) . . ?
C60 C61 K1 69.6(5) . . ?
C62 C61 K1 88.4(5) . . ?
C67 C61 K1 112.1(5) . . ?
C61 C62 C63 122.2(8) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C58 C63 C62 117.8(8) . . ?
C58 C63 C70 122.1(8) . . ?
C62 C63 C70 120.1(8) . . ?
C59 C64 C65 112.5(8) . . ?
C59 C64 C66 112.5(8) . . ?
C65 C64 C66 110.2(10) . . ?
C59 C64 H64 107.1 . . ?
C65 C64 H64 107.1 . . ?
C66 C64 H64 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 110.6(8) . . ?
C69 C67 C61 110.8(8) . . ?
C68 C67 C61 111.2(7) . . ?
C69 C67 H67 108.0 . . ?
C68 C67 H67 108.0 . . ?
C61 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 C71 110.4(9) . . ?
C63 C70 C72 113.1(8) . . ?
C71 C70 C72 111.2(9) . . ?
C63 C70 H70 107.3 . . ?
C71 C70 H70 107.3 . . ?
C72 C70 H70 107.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 S1 C1 C2 0.9(8) . . . . ?
K1 S1 C1 C2 -142.9(6) . . . . ?
U1 S1 C1 C6 177.9(6) . . . . ?
K1 S1 C1 C6 34.1(8) . . . . ?
C6 C1 C2 C3 4.6(13) . . . . ?
S1 C1 C2 C3 -178.4(7) . . . . ?
C6 C1 C2 C7 -173.5(8) . . . . ?
S1 C1 C2 C7 3.5(11) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
C7 C2 C3 C4 177.4(9) . . . . ?
C2 C3 C4 C5 -1.8(15) . . . . ?
C3 C4 C5 C6 0.1(15) . . . . ?
C4 C5 C6 C1 3.9(14) . . . . ?
C4 C5 C6 C22 -173.2(9) . . . . ?
C2 C1 C6 C5 -6.2(13) . . . . ?
S1 C1 C6 C5 176.8(7) . . . . ?
C2 C1 C6 C22 170.8(8) . . . . ?
S1 C1 C6 C22 -6.3(12) . . . . ?
C3 C2 C7 C12 -95.2(10) . . . . ?
C1 C2 C7 C12 82.9(10) . . . . ?
C3 C2 C7 C8 89.5(11) . . . . ?
C1 C2 C7 C8 -92.4(10) . . . . ?
C3 C2 C7 U1 174.9(7) . . . . ?
C1 C2 C7 U1 -7.1(11) . . . . ?
C12 C7 C8 C9 20.5(12) . . . . ?
C2 C7 C8 C9 -164.3(8) . . . . ?
U1 C7 C8 C9 75.7(7) . . . . ?
C12 C7 C8 C13 173.9(8) . . . . ?
C2 C7 C8 C13 -10.9(13) . . . . ?
U1 C7 C8 C13 -130.9(8) . . . . ?
C12 C7 C8 U1 -55.2(8) . . . . ?
C2 C7 C8 U1 120.0(7) . . . . ?
C7 C8 C9 C10 -18.0(13) . . . . ?
C13 C8 C9 C10 -173.4(8) . . . . ?
U1 C8 C9 C10 56.9(9) . . . . ?
C7 C8 C9 U1 -74.9(7) . . . . ?
C13 C8 C9 U1 129.7(8) . . . . ?
C8 C9 C10 C11 -4.7(14) . . . . ?
U1 C9 C10 C11 48.2(8) . . . . ?
C8 C9 C10 C16 172.7(9) . . . . ?
U1 C9 C10 C16 -134.4(9) . . . . ?
C8 C9 C10 U1 -52.9(8) . . . . ?
C9 C10 C11 C12 25.0(12) . . . . ?
C16 C10 C11 C12 -152.6(8) . . . . ?
U1 C10 C11 C12 77.6(7) . . . . ?
C9 C10 C11 U1 -52.6(8) . . . . ?
C16 C10 C11 U1 129.9(8) . . . . ?
C8 C7 C12 C11 -0.8(13) . . . . ?
C2 C7 C12 C11 -176.1(7) . . . . ?
U1 C7 C12 C11 -53.7(7) . . . . ?
C8 C7 C12 C19 -179.9(8) . . . . ?
C2 C7 C12 C19 4.8(12) . . . . ?
U1 C7 C12 C19 127.3(8) . . . . ?
C8 C7 C12 U1 52.8(7) . . . . ?
C2 C7 C12 U1 -122.5(7) . . . . ?
C10 C11 C12 C7 -22.5(12) . . . . ?
U1 C11 C12 C7 57.9(8) . . . . ?
C10 C11 C12 C19 156.5(8) . . . . ?
U1 C11 C12 C19 -123.1(7) . . . . ?
C10 C11 C12 U1 -80.4(7) . . . . ?
C9 C8 C13 C15 80.5(11) . . . . ?
C7 C8 C13 C15 -72.2(11) . . . . ?
U1 C8 C13 C15 -178.4(6) . . . . ?
C9 C8 C13 C14 -143.2(10) . . . . ?
C7 C8 C13 C14 64.1(13) . . . . ?
U1 C8 C13 C14 -42.1(12) . . . . ?
C9 C10 C16 C17 -2.2(15) . . . . ?
C11 C10 C16 C17 175.2(11) . . . . ?
U1 C10 C16 C17 -102.9(12) . . . . ?
C9 C10 C16 C18 -120.8(11) . . . . ?
C11 C10 C16 C18 56.6(12) . . . . ?
U1 C10 C16 C18 138.5(9) . . . . ?
C7 C12 C19 C21 92.6(10) . . . . ?
C11 C12 C19 C21 -86.5(11) . . . . ?
U1 C12 C19 C21 -170.0(6) . . . . ?
C7 C12 C19 C20 -142.4(8) . . . . ?
C11 C12 C19 C20 38.5(11) . . . . ?
U1 C12 C19 C20 -44.9(10) . . . . ?
C5 C6 C22 C27 -105.9(10) . . . . ?
C1 C6 C22 C27 77.1(11) . . . . ?
C5 C6 C22 C23 74.7(11) . . . . ?
C1 C6 C22 C23 -102.3(10) . . . . ?
C5 C6 C22 K1 157.0(7) . . . . ?
C1 C6 C22 K1 -20.0(10) . . . . ?
C27 C22 C23 C24 2.9(12) . . . . ?
C6 C22 C23 C24 -177.7(7) . . . . ?
K1 C22 C23 C24 75.9(7) . . . . ?
C27 C22 C23 C28 -175.7(8) . . . . ?
C6 C22 C23 C28 3.7(12) . . . . ?
K1 C22 C23 C28 -102.7(8) . . . . ?
C27 C22 C23 K1 -73.0(8) . . . . ?
C6 C22 C23 K1 106.4(7) . . . . ?
C22 C23 C24 C25 -2.5(13) . . . . ?
C28 C23 C24 C25 176.1(8) . . . . ?
K1 C23 C24 C25 74.2(8) . . . . ?
C22 C23 C24 K1 -76.7(7) . . . . ?
C28 C23 C24 K1 101.9(8) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
K1 C24 C25 C26 69.1(8) . . . . ?
C23 C24 C25 C31 177.4(8) . . . . ?
K1 C24 C25 C31 -114.1(8) . . . . ?
C23 C24 C25 K1 -68.4(8) . . . . ?
C24 C25 C26 C27 0.8(13) . . . . ?
C31 C25 C26 C27 -176.0(8) . . . . ?
K1 C25 C26 C27 64.3(8) . . . . ?
C23 C22 C27 C26 -1.5(13) . . . . ?
C6 C22 C27 C26 179.1(8) . . . . ?
K1 C22 C27 C26 -68.3(7) . . . . ?
C23 C22 C27 C34 -177.0(8) . . . . ?
C6 C22 C27 C34 3.6(13) . . . . ?
K1 C22 C27 C34 116.2(8) . . . . ?
C25 C26 C27 C22 -0.4(13) . . . . ?
C25 C26 C27 C34 175.3(8) . . . . ?
C24 C23 C28 C30 37.7(13) . . . . ?
C22 C23 C28 C30 -143.8(9) . . . . ?
K1 C23 C28 C30 125.8(8) . . . . ?
C24 C23 C28 C29 -89.4(10) . . . . ?
C22 C23 C28 C29 89.1(10) . . . . ?
K1 C23 C28 C29 -1.2(8) . . . . ?
C24 C25 C31 C32 118.6(11) . . . . ?
C26 C25 C31 C32 -64.7(12) . . . . ?
K1 C25 C31 C32 33.4(11) . . . . ?
C24 C25 C31 C33 -118.0(12) . . . . ?
C26 C25 C31 C33 58.7(13) . . . . ?
K1 C25 C31 C33 156.8(8) . . . . ?
C22 C27 C34 C35 -138.8(9) . . . . ?
C26 C27 C34 C35 45.8(12) . . . . ?
C22 C27 C34 C36 96.6(10) . . . . ?
C26 C27 C34 C36 -78.9(11) . . . . ?
U1 S2 C37 C42 176.0(6) . . . . ?
K1 S2 C37 C42 33.9(8) . . . . ?
U1 S2 C37 C38 0.6(7) . . . . ?
K1 S2 C37 C38 -141.5(6) . . . . ?
C42 C37 C38 C39 4.6(12) . . . . ?
S2 C37 C38 C39 -179.8(7) . . . . ?
C42 C37 C38 C43 -171.6(7) . . . . ?
S2 C37 C38 C43 3.9(11) . . . . ?
C37 C38 C39 C40 0.2(13) . . . . ?
C43 C38 C39 C40 176.3(8) . . . . ?
C38 C39 C40 C41 -3.4(14) . . . . ?
C39 C40 C41 C42 1.6(14) . . . . ?
C40 C41 C42 C37 3.4(14) . . . . ?
C40 C41 C42 C58 -171.8(8) . . . . ?
C38 C37 C42 C41 -6.5(12) . . . . ?
S2 C37 C42 C41 178.0(7) . . . . ?
C38 C37 C42 C58 168.7(7) . . . . ?
S2 C37 C42 C58 -6.7(11) . . . . ?
C39 C38 C43 C48 -93.7(10) . . . . ?
C37 C38 C43 C48 82.5(10) . . . . ?
C39 C38 C43 C44 87.9(11) . . . . ?
C37 C38 C43 C44 -95.9(10) . . . . ?
C39 C38 C43 U1 176.6(6) . . . . ?
C37 C38 C43 U1 -7.2(10) . . . . ?
C48 C43 C44 C45 8.6(13) . . . . ?
C38 C43 C44 C45 -173.1(8) . . . . ?
U1 C43 C44 C45 66.9(8) . . . . ?
C48 C43 C44 C49A 178.4(10) . . . . ?
C38 C43 C44 C49A -3.2(16) . . . . ?
U1 C43 C44 C49A -123.3(12) . . . . ?
C48 C43 C44 C49 177.8(8) . . . . ?
C38 C43 C44 C49 -3.8(12) . . . . ?
U1 C43 C44 C49 -123.8(7) . . . . ?
C48 C43 C44 U1 -58.4(7) . . . . ?
C38 C43 C44 U1 120.0(7) . . . . ?
C43 C44 C45 C46 -2.8(15) . . . . ?
C49A C44 C45 C46 -175.2(10) . . . . ?
C49 C44 C45 C46 -170.0(10) . . . . ?
U1 C44 C45 C46 66.1(9) . . . . ?
C43 C44 C45 U1 -68.9(8) . . . . ?
C49A C44 C45 U1 118.7(8) . . . . ?
C49 C44 C45 U1 123.9(11) . . . . ?
C44 C45 C46 C47 -7.0(15) . . . . ?
U1 C45 C46 C47 57.0(9) . . . . ?
C44 C45 C46 C52 168.0(10) . . . . ?
U1 C45 C46 C52 -127.9(9) . . . . ?
C44 C45 C46 U1 -64.0(9) . . . . ?
C45 C46 C47 C48 11.1(14) . . . . ?
C52 C46 C47 C48 -163.9(9) . . . . ?
U1 C46 C47 C48 68.3(8) . . . . ?
C45 C46 C47 U1 -57.1(9) . . . . ?
C52 C46 C47 U1 127.8(9) . . . . ?
C44 C43 C48 C47 -4.5(13) . . . . ?
C38 C43 C48 C47 177.1(8) . . . . ?
U1 C43 C48 C47 -61.7(8) . . . . ?
C44 C43 C48 C55 -179.1(8) . . . . ?
C38 C43 C48 C55 2.5(12) . . . . ?
U1 C43 C48 C55 123.7(8) . . . . ?
C44 C43 C48 U1 57.3(7) . . . . ?
C38 C43 C48 U1 -121.2(7) . . . . ?
C46 C47 C48 C43 -5.6(14) . . . . ?
U1 C47 C48 C43 63.8(8) . . . . ?
C46 C47 C48 C55 169.1(8) . . . . ?
U1 C47 C48 C55 -121.4(7) . . . . ?
C46 C47 C48 U1 -69.4(8) . . . . ?
C45 C44 C49 C51 60.2(16) . . . . ?
C43 C44 C49 C51 -107.5(11) . . . . ?
U1 C44 C49 C51 160.3(7) . . . . ?
C45 C44 C49 C50 -58.8(15) . . . . ?
C43 C44 C49 C50 133.5(11) . . . . ?
U1 C44 C49 C50 41.3(14) . . . . ?
C45 C44 C49A C51 95.1(14) . . . . ?
C43 C44 C49A C51 -75.4(17) . . . . ?
U1 C44 C49A C51 178.4(8) . . . . ?
C45 C44 C49A C50A -143.2(14) . . . . ?
C43 C44 C49A C50A 46.3(18) . . . . ?
U1 C44 C49A C50A -59.8(17) . . . . ?
C45 C46 C52 C53 169.1(10) . . . . ?
C47 C46 C52 C53 -16.0(14) . . . . ?
U1 C46 C52 C53 76.0(11) . . . . ?
C45 C46 C52 C54 -65.4(12) . . . . ?
C47 C46 C52 C54 109.5(12) . . . . ?
U1 C46 C52 C54 -158.4(7) . . . . ?
C43 C48 C55 C57 95.2(10) . . . . ?
C47 C48 C55 C57 -79.6(11) . . . . ?
U1 C48 C55 C57 -168.3(7) . . . . ?
C43 C48 C55 C56 -140.2(8) . . . . ?
C47 C48 C55 C56 45.1(11) . . . . ?
U1 C48 C55 C56 -43.7(9) . . . . ?
C41 C42 C58 C63 -102.4(10) . . . . ?
C37 C42 C58 C63 82.3(10) . . . . ?
C41 C42 C58 C59 78.8(10) . . . . ?
C37 C42 C58 C59 -96.5(9) . . . . ?
C41 C42 C58 K1 155.8(6) . . . . ?
C37 C42 C58 K1 -19.4(9) . . . . ?
C63 C58 C59 C60 0.3(12) . . . . ?
C42 C58 C59 C60 179.1(7) . . . . ?
K1 C58 C59 C60 72.2(6) . . . . ?
C63 C58 C59 C64 -179.1(8) . . . . ?
C42 C58 C59 C64 -0.2(11) . . . . ?
K1 C58 C59 C64 -107.1(8) . . . . ?
C63 C58 C59 K1 -72.0(8) . . . . ?
C42 C58 C59 K1 106.9(6) . . . . ?
C58 C59 C60 C61 -0.9(12) . . . . ?
C64 C59 C60 C61 178.5(8) . . . . ?
K1 C59 C60 C61 78.6(8) . . . . ?
C58 C59 C60 K1 -79.5(6) . . . . ?
C64 C59 C60 K1 99.8(7) . . . . ?
C59 C60 C61 C62 1.5(13) . . . . ?
K1 C60 C61 C62 76.2(8) . . . . ?
C59 C60 C61 C67 -179.1(8) . . . . ?
K1 C60 C61 C67 -104.4(7) . . . . ?
C59 C60 C61 K1 -74.7(8) . . . . ?
C60 C61 C62 C63 -1.6(14) . . . . ?
C67 C61 C62 C63 179.1(8) . . . . ?
K1 C61 C62 C63 64.1(9) . . . . ?
C59 C58 C63 C62 -0.3(13) . . . . ?
C42 C58 C63 C62 -179.1(8) . . . . ?
K1 C58 C63 C62 -62.4(8) . . . . ?
C59 C58 C63 C70 -178.1(8) . . . . ?
C42 C58 C63 C70 3.1(13) . . . . ?
K1 C58 C63 C70 119.8(9) . . . . ?
C61 C62 C63 C58 1.0(14) . . . . ?
C61 C62 C63 C70 178.8(9) . . . . ?
C60 C59 C64 C65 -63.1(11) . . . . ?
C58 C59 C64 C65 116.3(10) . . . . ?
K1 C59 C64 C65 18.9(9) . . . . ?
C60 C59 C64 C66 62.1(12) . . . . ?
C58 C59 C64 C66 -118.6(10) . . . . ?
K1 C59 C64 C66 144.1(9) . . . . ?
C60 C61 C67 C69 -106.0(10) . . . . ?
C62 C61 C67 C69 73.4(11) . . . . ?
K1 C61 C67 C69 175.4(6) . . . . ?
C60 C61 C67 C68 130.6(9) . . . . ?
C62 C61 C67 C68 -50.1(12) . . . . ?
K1 C61 C67 C68 52.0(9) . . . . ?
C58 C63 C70 C71 97.9(11) . . . . ?
C62 C63 C70 C71 -79.8(11) . . . . ?
C58 C63 C70 C72 -136.8(10) . . . . ?
C62 C63 C70 C72 45.5(13) . . . . ?

_refine_diff_density_max         2.365
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.141







_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_jdq35twin_sq
_database_code_depnum_ccdc_archive 'CCDC 2413502'
loop_
_audit_author_name
_audit_author_address
'Joshua Queen'
;University of California
United States of America
;
_audit_update_record             
;
2024-12-29 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H98 S2 U'
_chemical_formula_sum            'C72 H98 S2 U'
_chemical_formula_weight         1265.65

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'
S S 0.1246 0.1234 '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      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                   9.864(9)
_cell_length_b                   17.520(16)
_cell_length_c                   20.169(18)
_cell_angle_alpha                87.762(11)
_cell_angle_beta                 84.587(10)
_cell_angle_gamma                85.962(10)
_cell_volume                     3460(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2824
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.82

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    2.443
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   
; 
13125 Corrected reflections written to file twin4.hkl 
Reflections merged according to point-group -1 
Minimum and maximum apparent transmission:  0.448395  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
  
HKLF 5 dataset constructed from all observations involving domain 1 
25702 Corrected reflections written to file twin5.hkl 
Reflections merged according to point-group -1 
Single reflections that also occur in composites omitted 
Minimum and maximum apparent transmission:  0.447347  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13893
_diffrn_reflns_av_unetI/netI     0.1654
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         26.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13893
_reflns_number_gt                10620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A brown crystal of approximate dimensions 0.331 x 0.066 x 0.043 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package and the CELL_NOW 
were used to determine the unit-cell parameters.  Data was collected 
using a 60 sec/frame scan time for a sphere of diffraction data.  
The raw frame data was processed using SAINT and TWINABS to yield 
the reflection data file (HKLF5 format).  Subsequent calculations 
were carried out using the SHELXTL program package.  There were no 
systematic absences nor any diffraction symmetry other than the Friedel 
condition.  The centrosymmetric triclinic space group P-1 was assigned 
and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors6 for neutral 
atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model.  

Restraints and constraints were applied to several carbon atoms in the ligands 
to achieve reasonable C-C distances and thermal parameters in the model.

Least-squares analysis yielded wR2 = 0.2594 and Goof = 1.095 for 692 variables 
refined against 13893 data (0.80 A), R1 = 0.1066 for those 10620 
with I > 2.0sigma(I).  
The structure was refined as a two-component twin, BASF5 = 0.331.

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that n-hexane solvent was present. The SQUEEZE routine in the PLATON 
program package was used to account for the electrons 
in the solvent accessible voids.,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²+21.9318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13893
_refine_ls_number_parameters     692
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.2753
_refine_ls_wR_factor_gt          0.2594
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.089
_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 0.97745(6) 0.74528(3) 0.64199(2) 0.0216(2) Uani 1 1 d . . . . .
S1 S 0.8552(4) 0.8773(2) 0.6991(2) 0.0274(8) Uani 1 1 d . . . . .
S2 S 1.0710(4) 0.6062(2) 0.6958(2) 0.0272(8) Uani 1 1 d . . . . .
C1 C 0.9685(8) 0.9517(5) 0.6983(5) 0.026(3) Uani 1 1 d G U . . .
C2 C 1.0956(9) 0.9436(4) 0.6622(5) 0.025(3) Uani 1 1 d G U . . .
C3 C 1.1862(8) 1.0009(5) 0.6624(5) 0.025(3) Uani 1 1 d G U . . .
H3 H 1.2730 0.9954 0.6377 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1497(9) 1.0662(5) 0.6987(5) 0.030(3) Uani 1 1 d G U . . .
H4 H 1.2116 1.1053 0.6988 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0226(10) 1.0742(4) 0.7348(5) 0.032(3) Uani 1 1 d G U . . .
H5 H 0.9977 1.1189 0.7596 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9320(8) 1.0170(5) 0.7346(5) 0.029(3) Uani 1 1 d G U . . .
C7 C 1.1432(16) 0.8633(8) 0.6371(8) 0.024(3) Uani 1 1 d . U . . .
C8 C 1.1922(16) 0.8059(8) 0.6819(6) 0.027(3) Uani 1 1 d D U . . .
C9 C 1.2606(15) 0.7387(8) 0.6547(7) 0.022(3) Uani 1 1 d . U . . .
H9 H 1.3019 0.6988 0.6849 0.026 Uiso 1 1 calc R U . . .
C10 C 1.2514(16) 0.7227(7) 0.5880(7) 0.023(3) Uani 1 1 d D U . . .
C11 C 1.1678(19) 0.7738(9) 0.5475(7) 0.031(3) Uani 1 1 d . U . . .
H11 H 1.1566 0.7611 0.5005 0.037 Uiso 1 1 calc R U . . .
C12 C 1.1418(16) 0.8503(8) 0.5685(7) 0.026(3) Uani 1 1 d D U . . .
C13 C 1.2022(17) 0.8247(9) 0.7553(6) 0.031(4) Uani 1 1 d D . . . .
H13 H 1.1354 0.8689 0.7666 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1699(19) 0.7590(9) 0.8043(8) 0.037(4) Uani 1 1 d . . . . .
H14A H 1.1741 0.7757 0.8499 0.055 Uiso 1 1 calc R U . . .
H14B H 1.2367 0.7157 0.7955 0.055 Uiso 1 1 calc R U . . .
H14C H 1.0781 0.7433 0.7993 0.055 Uiso 1 1 calc R U . . .
C15 C 1.3477(16) 0.8496(10) 0.7639(8) 0.031(4) Uani 1 1 d . . . . .
H15A H 1.3652 0.8954 0.7358 0.047 Uiso 1 1 calc R U . . .
H15B H 1.4155 0.8081 0.7507 0.047 Uiso 1 1 calc R U . . .
H15C H 1.3539 0.8610 0.8107 0.047 Uiso 1 1 calc R U . . .
C16 C 1.3142(16) 0.6465(7) 0.5586(6) 0.025(3) Uani 1 1 d D . . . .
H16 H 1.2361 0.6149 0.5523 0.030 Uiso 1 1 calc R U . . .
C17 C 1.4079(18) 0.5983(9) 0.6033(8) 0.030(4) Uani 1 1 d . . . . .
H17A H 1.4885 0.6261 0.6090 0.046 Uiso 1 1 calc R U . . .
H17B H 1.4365 0.5495 0.5824 0.046 Uiso 1 1 calc R U . . .
H17C H 1.3583 0.5885 0.6469 0.046 Uiso 1 1 calc R U . . .
C18 C 1.3907(18) 0.6588(9) 0.4892(7) 0.035(4) Uani 1 1 d D . . . .
H18A H 1.4146 0.6092 0.4690 0.052 Uiso 1 1 calc R U . . .
H18B H 1.4740 0.6848 0.4936 0.052 Uiso 1 1 calc R U . . .
H18C H 1.3319 0.6904 0.4609 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0916(15) 0.9124(7) 0.5187(6) 0.026(3) Uani 1 1 d D . . . .
H19 H 1.0287 0.9504 0.5442 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0123(16) 0.8805(9) 0.4646(7) 0.028(3) Uani 1 1 d D . . . .
H20A H 1.0756 0.8499 0.4341 0.041 Uiso 1 1 calc R U . . .
H20B H 0.9689 0.9230 0.4396 0.041 Uiso 1 1 calc R U . . .
H20C H 0.9421 0.8482 0.4857 0.041 Uiso 1 1 calc R U . . .
C21 C 1.2165(16) 0.9533(9) 0.4897(7) 0.025(3) Uani 1 1 d . . . . .
H21A H 1.2549 0.9788 0.5253 0.038 Uiso 1 1 calc R U . . .
H21B H 1.1896 0.9915 0.4557 0.038 Uiso 1 1 calc R U . . .
H21C H 1.2851 0.9159 0.4695 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7983(17) 1.0290(9) 0.7787(8) 0.029(3) Uani 1 1 d . U . . .
C23 C 0.6968(17) 1.0823(8) 0.7591(6) 0.027(3) Uani 1 1 d D U . . .
C24 C 0.5749(16) 1.0990(10) 0.8032(8) 0.029(3) Uani 1 1 d . U . . .
H24 H 0.5045 1.1343 0.7895 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5621(16) 1.0638(10) 0.8645(8) 0.033(3) Uani 1 1 d D U . . .
C26 C 0.6604(18) 1.0079(10) 0.8827(8) 0.035(3) Uani 1 1 d . U . . .
H26 H 0.6454 0.9810 0.9242 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7804(18) 0.9900(10) 0.8420(8) 0.033(3) Uani 1 1 d . U . . .
C28 C 0.7074(15) 1.1261(9) 0.6915(6) 0.033(4) Uani 1 1 d D . . . .
H28 H 0.7833 1.1003 0.6624 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5756(16) 1.1253(11) 0.6562(8) 0.043(5) Uani 1 1 d D . . . .
H29A H 0.5398 1.0744 0.6620 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5956 1.1374 0.6086 0.065 Uiso 1 1 calc R U . . .
H29C H 0.5075 1.1635 0.6755 0.065 Uiso 1 1 calc R U . . .
C30 C 0.743(2) 1.2083(11) 0.6998(10) 0.051(6) Uani 1 1 d . . . . .
H30A H 0.6740 1.2336 0.7314 0.077 Uiso 1 1 calc R U . . .
H30B H 0.7445 1.2361 0.6567 0.077 Uiso 1 1 calc R U . . .
H30C H 0.8328 1.2082 0.7168 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4313(16) 1.0776(10) 0.9125(8) 0.043(5) Uani 1 1 d D . . . .
H31 H 0.4559 1.0759 0.9595 0.051 Uiso 1 1 calc R U . . .
C32 C 0.324(3) 1.0204(16) 0.9054(15) 0.094(9) Uani 1 1 d D U . . .
H32A H 0.2930 1.0257 0.8605 0.141 Uiso 1 1 calc R U . . .
H32B H 0.2455 1.0306 0.9384 0.141 Uiso 1 1 calc R U . . .
H32C H 0.3631 0.9682 0.9128 0.141 Uiso 1 1 calc R U . . .
C33 C 0.355(3) 1.1549(14) 0.8971(16) 0.109(10) Uani 1 1 d D U . . .
H33A H 0.4191 1.1956 0.8954 0.164 Uiso 1 1 calc R U . . .
H33B H 0.2813 1.1653 0.9321 0.164 Uiso 1 1 calc R U . . .
H33C H 0.3175 1.1532 0.8541 0.164 Uiso 1 1 calc R U . . .
C34 C 0.891(2) 0.9338(11) 0.8659(9) 0.046(4) Uani 1 1 d . U . . .
H34 H 0.9490 0.9143 0.8259 0.055 Uiso 1 1 calc R U . . .
C35 C 0.833(2) 0.8649(10) 0.9052(9) 0.040(4) Uani 1 1 d . . . . .
H35A H 0.7775 0.8826 0.9452 0.060 Uiso 1 1 calc R U . . .
H35B H 0.9083 0.8296 0.9182 0.060 Uiso 1 1 calc R U . . .
H35C H 0.7765 0.8385 0.8773 0.060 Uiso 1 1 calc R U . . .
C36 C 0.978(2) 0.9775(13) 0.9054(11) 0.057(5) Uani 1 1 d . U . . .
H36A H 0.9955 1.0267 0.8824 0.086 Uiso 1 1 calc R U . . .
H36B H 1.0652 0.9480 0.9099 0.086 Uiso 1 1 calc R U . . .
H36C H 0.9313 0.9866 0.9496 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9522(9) 0.5329(5) 0.6964(5) 0.026(3) Uani 1 1 d G U . . .
C38 C 0.8374(10) 0.5428(4) 0.6612(5) 0.024(3) Uani 1 1 d G U . . .
C39 C 0.7480(8) 0.4848(5) 0.6621(5) 0.028(3) Uani 1 1 d G U . . .
H39 H 0.6695 0.4916 0.6380 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7734(9) 0.4169(5) 0.6981(5) 0.034(3) Uani 1 1 d G U . . .
H40 H 0.7124 0.3773 0.6987 0.041 Uiso 1 1 calc R U . . .
C41 C 0.8883(10) 0.4070(4) 0.7333(5) 0.029(3) Uani 1 1 d G U . . .
H41 H 0.9057 0.3606 0.7580 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9777(9) 0.4650(5) 0.7325(5) 0.030(3) Uani 1 1 d G U . . .
C43 C 0.7973(16) 0.6216(8) 0.6351(8) 0.025(3) Uani 1 1 d . U . . .
C44 C 0.7321(19) 0.6765(10) 0.6824(8) 0.034(4) Uani 1 1 d . U . . .
C45 C 0.6827(17) 0.7496(9) 0.6538(8) 0.031(3) Uani 1 1 d . U . . .
H45 H 0.6290 0.7840 0.6825 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7090(15) 0.7724(8) 0.5869(8) 0.025(3) Uani 1 1 d . U . . .
C47 C 0.7859(18) 0.7185(10) 0.5466(8) 0.034(4) Uani 1 1 d . U . . .
H47 H 0.8087 0.7325 0.5012 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8310(17) 0.6456(8) 0.5693(7) 0.029(3) Uani 1 1 d D U . . .
C49 C 0.6934(15) 0.6552(8) 0.7545(7) 0.022(3) Uani 1 1 d . U . . .
H49 H 0.7552 0.6099 0.7660 0.027 Uiso 1 1 calc R U . . .
C50 C 0.7148(16) 0.7176(9) 0.8028(7) 0.029(4) Uani 1 1 d . . . . .
H50A H 0.8103 0.7307 0.7971 0.043 Uiso 1 1 calc R U . . .
H50B H 0.6925 0.6989 0.8487 0.043 Uiso 1 1 calc R U . . .
H50C H 0.6553 0.7632 0.7936 0.043 Uiso 1 1 calc R U . . .
C51 C 0.549(2) 0.6301(10) 0.7657(9) 0.041(4) Uani 1 1 d . . . . .
H51A H 0.4846 0.6748 0.7619 0.061 Uiso 1 1 calc R U . . .
H51B H 0.5349 0.6061 0.8102 0.061 Uiso 1 1 calc R U . . .
H51C H 0.5352 0.5933 0.7321 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6633(18) 0.8509(9) 0.5604(8) 0.030(4) Uani 1 1 d . . . . .
H52 H 0.7445 0.8824 0.5558 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5522(18) 0.8931(9) 0.6053(8) 0.033(4) Uani 1 1 d . . . . .
H53A H 0.4718 0.8629 0.6117 0.050 Uiso 1 1 calc R U . . .
H53B H 0.5273 0.9430 0.5845 0.050 Uiso 1 1 calc R U . . .
H53C H 0.5860 0.9006 0.6485 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6120(17) 0.8469(10) 0.4901(8) 0.032(4) Uani 1 1 d . . . . .
H54A H 0.6859 0.8253 0.4591 0.048 Uiso 1 1 calc R U . . .
H54B H 0.5830 0.8986 0.4743 0.048 Uiso 1 1 calc R U . . .
H54C H 0.5346 0.8145 0.4926 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8970(14) 0.5874(7) 0.5187(6) 0.032(4) Uani 1 1 d D . . . .
H55 H 0.9556 0.5486 0.5426 0.038 Uiso 1 1 calc R U . . .
C56 C 0.9867(16) 0.6245(8) 0.4610(7) 0.029(4) Uani 1 1 d D . . . .
H56A H 0.9284 0.6554 0.4321 0.043 Uiso 1 1 calc R U . . .
H56B H 1.0392 0.5844 0.4352 0.043 Uiso 1 1 calc R U . . .
H56C H 1.0496 0.6574 0.4793 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7843(14) 0.5460(8) 0.4898(7) 0.028(4) Uani 1 1 d D . . . .
H57A H 0.7364 0.5157 0.5254 0.042 Uiso 1 1 calc R U . . .
H57B H 0.8254 0.5121 0.4548 0.042 Uiso 1 1 calc R U . . .
H57C H 0.7195 0.5839 0.4710 0.042 Uiso 1 1 calc R U . . .
C58 C 1.0968(17) 0.4494(9) 0.7778(7) 0.027(3) Uani 1 1 d . U . . .
C59 C 1.2104(17) 0.4001(9) 0.7601(8) 0.031(3) Uani 1 1 d . U . . .
C60 C 1.3088(19) 0.3873(10) 0.8026(8) 0.036(3) Uani 1 1 d . U . . .
H60 H 1.3851 0.3533 0.7895 0.043 Uiso 1 1 calc R U . . .
C61 C 1.3049(17) 0.4202(11) 0.8626(8) 0.042(3) Uani 1 1 d D U . . .
C62 C 1.196(2) 0.4745(11) 0.8802(9) 0.041(3) Uani 1 1 d . U . . .
H62 H 1.1938 0.5009 0.9206 0.050 Uiso 1 1 calc R U . . .
C63 C 1.092(2) 0.4896(10) 0.8392(8) 0.038(3) Uani 1 1 d . U . . .
C64 C 1.2252(16) 0.3598(9) 0.6942(8) 0.028(3) Uani 1 1 d . U . . .
H64 H 1.1595 0.3863 0.6646 0.034 Uiso 1 1 calc R U . . .
C65 C 1.3686(18) 0.3640(10) 0.6596(9) 0.038(4) Uani 1 1 d . U . . .
H65A H 1.4035 0.4134 0.6681 0.057 Uiso 1 1 calc R U . . .
H65B H 1.3661 0.3589 0.6115 0.057 Uiso 1 1 calc R U . . .
H65C H 1.4284 0.3224 0.6770 0.057 Uiso 1 1 calc R U . . .
C66 C 1.190(2) 0.2758(10) 0.7044(10) 0.049(5) Uani 1 1 d . . . . .
H66A H 1.2445 0.2507 0.7383 0.073 Uiso 1 1 calc R U . . .
H66B H 1.2106 0.2494 0.6623 0.073 Uiso 1 1 calc R U . . .
H66C H 1.0928 0.2737 0.7191 0.073 Uiso 1 1 calc R U . . .
C67 C 1.410(3) 0.3928(19) 0.9113(13) 0.036(9) Uani 0.55 1 d D . P A 1
H67 H 1.4830 0.3570 0.8894 0.044 Uiso 0.55 1 calc R U P A 1
C68 C 1.468(5) 0.469(2) 0.926(3) 0.088(15) Uani 0.55 1 d D U P A 1
H68A H 1.5626 0.4698 0.9064 0.132 Uiso 0.55 1 calc R U P A 1
H68B H 1.4661 0.4737 0.9747 0.132 Uiso 0.55 1 calc R U P A 1
H68C H 1.4128 0.5116 0.9077 0.132 Uiso 0.55 1 calc R U P A 1
C69 C 1.347(5) 0.357(2) 0.9767(19) 0.066(13) Uani 0.55 1 d D . P A 1
H69A H 1.2500 0.3746 0.9834 0.100 Uiso 0.55 1 calc R U P A 1
H69B H 1.3941 0.3734 1.0139 0.100 Uiso 0.55 1 calc R U P A 1
H69C H 1.3559 0.3014 0.9746 0.100 Uiso 0.55 1 calc R U P A 1
C67B C 1.426(3) 0.421(3) 0.9057(16) 0.033(12) Uiso 0.45 1 d D . P A 2
H67B H 1.4385 0.4759 0.9134 0.039 Uiso 0.45 1 calc R U P A 2
C68B C 1.387(6) 0.383(3) 0.975(2) 0.052(16) Uiso 0.45 1 d D . P A 2
H68D H 1.3038 0.4098 0.9951 0.078 Uiso 0.45 1 calc R U P A 2
H68E H 1.4616 0.3871 1.0030 0.078 Uiso 0.45 1 calc R U P A 2
H68F H 1.3717 0.3294 0.9694 0.078 Uiso 0.45 1 calc R U P A 2
C69B C 1.564(4) 0.386(3) 0.875(3) 0.066(14) Uiso 0.45 1 d D . P A 2
H69D H 1.5664 0.3303 0.8797 0.099 Uiso 0.45 1 calc R U P A 2
H69E H 1.6378 0.4051 0.8977 0.099 Uiso 0.45 1 calc R U P A 2
H69F H 1.5761 0.4012 0.8274 0.099 Uiso 0.45 1 calc R U P A 2
C70 C 0.968(2) 0.5445(10) 0.8614(8) 0.035(4) Uani 1 1 d . . . . .
H70 H 0.9385 0.5725 0.8205 0.042 Uiso 1 1 calc R U . . .
C71 C 1.000(2) 0.6031(10) 0.9081(9) 0.046(5) Uani 1 1 d . . . . .
H71A H 1.0138 0.5785 0.9517 0.069 Uiso 1 1 calc R U . . .
H71B H 0.9240 0.6422 0.9130 0.069 Uiso 1 1 calc R U . . .
H71C H 1.0832 0.6272 0.8904 0.069 Uiso 1 1 calc R U . . .
C72 C 0.848(2) 0.5010(12) 0.8922(10) 0.052(5) Uani 1 1 d . . . . .
H72A H 0.8122 0.4720 0.8578 0.078 Uiso 1 1 calc R U . . .
H72B H 0.7755 0.5374 0.9110 0.078 Uiso 1 1 calc R U . . .
H72C H 0.8777 0.4656 0.9276 0.078 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 C11 2.605(16) . ?
U1 C8 2.640(15) . ?
U1 C7 2.718(15) . ?
U1 S2 2.763(4) . ?
U1 S1 2.772(4) . ?
U1 C44 2.817(19) . ?
U1 C9 2.823(15) . ?
U1 C12 2.823(15) . ?
U1 C10 2.824(15) . ?
U1 C48 2.871(16) . ?
U1 C45 2.891(18) . ?
U1 C47 2.893(19) . ?
U1 C43 2.913(15) . ?
U1 C46 2.968(16) . ?
S1 C1 1.774(8) . ?
S2 C37 1.797(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.541(16) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C22 1.526(17) . ?
C7 C12 1.41(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.417(19) . ?
C8 C13 1.543(9) . ?
C9 C10 1.40(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.45(2) . ?
C10 C16 1.547(9) . ?
C11 C12 1.42(2) . ?
C11 H11 1.0000 . ?
C12 C19 1.539(9) . ?
C13 C14 1.52(2) . ?
C13 C15 1.56(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.54(2) . ?
C16 C18 1.542(9) . ?
C16 H16 1.0000 . ?
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 C21 1.526(19) . ?
C19 C20 1.545(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.40(2) . ?
C22 C27 1.43(2) . ?
C23 C24 1.45(2) . ?
C23 C28 1.536(9) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 C31 1.549(15) . ?
C26 C27 1.40(2) . ?
C26 H26 0.9500 . ?
C27 C34 1.52(2) . ?
C28 C30 1.53(3) . ?
C28 C29 1.542(10) . ?
C28 H28 1.0000 . ?
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 1.532(10) . ?
C31 C33 1.535(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.49(3) . ?
C34 C35 1.53(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.498(16) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C58 1.558(18) . ?
C43 C48 1.39(2) . ?
C43 C44 1.46(2) . ?
C44 C45 1.46(2) . ?
C44 C49 1.51(2) . ?
C45 C46 1.40(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.40(2) . ?
C46 C52 1.51(2) . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C48 C55 1.538(9) . ?
C49 C51 1.51(2) . ?
C49 C50 1.53(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.52(2) . ?
C52 C54 1.56(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.539(9) . ?
C55 C56 1.544(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.39(2) . ?
C58 C63 1.44(2) . ?
C59 C60 1.36(2) . ?
C59 C64 1.52(2) . ?
C60 C61 1.36(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(2) . ?
C61 C67 1.536(10) . ?
C61 C67B 1.541(10) . ?
C62 C63 1.38(3) . ?
C62 H62 0.9500 . ?
C63 C70 1.54(2) . ?
C64 C65 1.52(2) . ?
C64 C66 1.54(2) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.535(10) . ?
C67 C68 1.538(10) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67B C68B 1.539(10) . ?
C67B C69B 1.539(10) . ?
C67B H67B 1.0000 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70 C71 1.49(3) . ?
C70 C72 1.53(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
C11 U1 C8 65.2(5) . . ?
C11 U1 C7 54.1(5) . . ?
C8 U1 C7 30.6(5) . . ?
C11 U1 S2 103.0(4) . . ?
C8 U1 S2 88.4(3) . . ?
C7 U1 S2 118.0(4) . . ?
C11 U1 S1 112.6(3) . . ?
C8 U1 S1 79.4(3) . . ?
C7 U1 S1 66.0(3) . . ?
S2 U1 S1 132.52(11) . . ?
C11 U1 C44 148.5(5) . . ?
C8 U1 C44 145.6(4) . . ?
C7 U1 C44 152.7(4) . . ?
S2 U1 C44 78.0(4) . . ?
S1 U1 C44 86.7(3) . . ?
C11 U1 C9 53.9(5) . . ?
C8 U1 C9 29.8(4) . . ?
C7 U1 C9 51.9(4) . . ?
S2 U1 C9 67.9(3) . . ?
S1 U1 C9 109.3(3) . . ?
C44 U1 C9 144.7(4) . . ?
C11 U1 C12 30.0(4) . . ?
C8 U1 C12 53.7(4) . . ?
C7 U1 C12 29.5(4) . . ?
S2 U1 C12 125.2(3) . . ?
S1 U1 C12 82.7(3) . . ?
C44 U1 C12 155.1(5) . . ?
C9 U1 C12 60.2(4) . . ?
C11 U1 C10 30.7(5) . . ?
C8 U1 C10 52.8(4) . . ?
C7 U1 C10 60.5(4) . . ?
S2 U1 C10 74.7(3) . . ?
S1 U1 C10 126.5(3) . . ?
C44 U1 C10 146.3(4) . . ?
C9 U1 C10 28.7(4) . . ?
C12 U1 C10 51.4(4) . . ?
C11 U1 C48 97.5(5) . . ?
C8 U1 C48 157.1(4) . . ?
C7 U1 C48 147.3(4) . . ?
S2 U1 C48 80.9(3) . . ?
S1 U1 C48 122.5(3) . . ?
C44 U1 C48 51.3(4) . . ?
C9 U1 C48 127.9(4) . . ?
C12 U1 C48 117.9(4) . . ?
C10 U1 C48 104.5(4) . . ?
C11 U1 C45 135.9(5) . . ?
C8 U1 C45 145.0(4) . . ?
C7 U1 C45 129.1(4) . . ?
S2 U1 C45 107.5(3) . . ?
S1 U1 C45 66.8(3) . . ?
C44 U1 C45 29.5(5) . . ?
C9 U1 C45 170.1(3) . . ?
C12 U1 C45 126.4(4) . . ?
C10 U1 C45 160.6(4) . . ?
C48 U1 C45 57.9(4) . . ?
C11 U1 C47 91.9(5) . . ?
C8 U1 C47 154.3(5) . . ?
C7 U1 C47 126.1(5) . . ?
S2 U1 C47 108.9(4) . . ?
S1 U1 C47 100.6(3) . . ?
C44 U1 C47 59.1(5) . . ?
C9 U1 C47 141.0(4) . . ?
C12 U1 C47 100.7(4) . . ?
C10 U1 C47 112.4(4) . . ?
C48 U1 C47 28.0(5) . . ?
C45 U1 C47 48.3(4) . . ?
C11 U1 C43 122.3(5) . . ?
C8 U1 C43 153.3(5) . . ?
C7 U1 C43 175.1(4) . . ?
S2 U1 C43 65.2(3) . . ?
S1 U1 C43 115.1(3) . . ?
C44 U1 C43 29.4(4) . . ?
C9 U1 C43 129.8(4) . . ?
C12 U1 C43 145.8(4) . . ?
C10 U1 C43 118.4(4) . . ?
C48 U1 C43 27.9(4) . . ?
C45 U1 C43 50.3(4) . . ?
C47 U1 C43 49.2(5) . . ?
C11 U1 C46 108.3(5) . . ?
C8 U1 C46 147.1(4) . . ?
C7 U1 C46 118.1(4) . . ?
S2 U1 C46 123.8(3) . . ?
S1 U1 C46 73.8(3) . . ?
C44 U1 C46 51.6(4) . . ?
C9 U1 C46 162.0(4) . . ?
C12 U1 C46 103.6(4) . . ?
C10 U1 C46 135.6(4) . . ?
C48 U1 C46 50.1(4) . . ?
C45 U1 C46 27.6(4) . . ?
C47 U1 C46 27.7(4) . . ?
C43 U1 C46 58.7(4) . . ?
C1 S1 U1 112.7(3) . . ?
C37 S2 U1 113.8(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 119.6(5) . . ?
C6 C1 S1 120.4(5) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 117.1(8) . . ?
C3 C2 C7 121.3(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C22 116.1(8) . . ?
C1 C6 C22 123.8(8) . . ?
C12 C7 C8 121.8(12) . . ?
C12 C7 C2 118.2(12) . . ?
C8 C7 C2 120.0(12) . . ?
C12 C7 U1 79.4(9) . . ?
C8 C7 U1 71.6(9) . . ?
C2 C7 U1 123.4(9) . . ?
C7 C8 C9 117.9(12) . . ?
C7 C8 C13 119.9(12) . . ?
C9 C8 C13 120.6(13) . . ?
C7 C8 U1 77.7(9) . . ?
C9 C8 U1 82.2(9) . . ?
C13 C8 U1 122.4(10) . . ?
C10 C9 C8 120.0(14) . . ?
C10 C9 U1 75.7(9) . . ?
C8 C9 U1 67.9(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
U1 C9 H9 119.6 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 C16 121.1(13) . . ?
C11 C10 C16 118.8(12) . . ?
C9 C10 U1 75.6(8) . . ?
C11 C10 U1 66.3(8) . . ?
C16 C10 U1 123.7(9) . . ?
C12 C11 C10 116.8(13) . . ?
C12 C11 U1 83.5(9) . . ?
C10 C11 U1 83.0(8) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
U1 C11 H11 120.1 . . ?
C7 C12 C11 117.5(12) . . ?
C7 C12 C19 122.6(12) . . ?
C11 C12 C19 119.2(13) . . ?
C7 C12 U1 71.2(8) . . ?
C11 C12 U1 66.5(8) . . ?
C19 C12 U1 125.6(10) . . ?
C14 C13 C8 113.9(13) . . ?
C14 C13 C15 109.2(13) . . ?
C8 C13 C15 109.7(13) . . ?
C14 C13 H13 108.0 . . ?
C8 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.2(13) . . ?
C17 C16 C10 115.3(12) . . ?
C18 C16 C10 111.9(11) . . ?
C17 C16 H16 106.6 . . ?
C18 C16 H16 106.6 . . ?
C10 C16 H16 106.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C12 106.9(12) . . ?
C21 C19 C20 112.9(12) . . ?
C12 C19 C20 113.1(12) . . ?
C21 C19 H19 107.9 . . ?
C12 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.7(14) . . ?
C23 C22 C6 119.8(13) . . ?
C27 C22 C6 120.3(14) . . ?
C22 C23 C24 120.1(13) . . ?
C22 C23 C28 123.0(13) . . ?
C24 C23 C28 116.8(13) . . ?
C25 C24 C23 119.3(14) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.3(14) . . ?
C24 C25 C31 121.2(15) . . ?
C26 C25 C31 118.1(15) . . ?
C25 C26 C27 122.3(16) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 117.9(15) . . ?
C26 C27 C34 121.0(15) . . ?
C22 C27 C34 121.0(15) . . ?
C30 C28 C23 110.7(13) . . ?
C30 C28 C29 110.2(14) . . ?
C23 C28 C29 112.1(13) . . ?
C30 C28 H28 107.9 . . ?
C23 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 103(2) . . ?
C32 C31 C25 113.4(16) . . ?
C33 C31 C25 111.6(16) . . ?
C32 C31 H31 109.6 . . ?
C33 C31 H31 109.6 . . ?
C25 C31 H31 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C27 107.2(16) . . ?
C36 C34 C35 112.7(16) . . ?
C27 C34 C35 112.6(16) . . ?
C36 C34 H34 108.0 . . ?
C27 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 S2 121.2(5) . . ?
C42 C37 S2 118.8(5) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C43 120.4(8) . . ?
C37 C38 C43 118.3(8) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 C58 115.2(8) . . ?
C37 C42 C58 124.7(8) . . ?
C48 C43 C44 119.4(13) . . ?
C48 C43 C38 122.5(12) . . ?
C44 C43 C38 117.8(13) . . ?
C48 C43 U1 74.4(9) . . ?
C44 C43 U1 71.6(9) . . ?
C38 C43 U1 120.2(9) . . ?
C43 C44 C45 115.8(13) . . ?
C43 C44 C49 122.6(14) . . ?
C45 C44 C49 120.6(13) . . ?
C43 C44 U1 79.0(10) . . ?
C45 C44 U1 78.1(11) . . ?
C49 C44 U1 121.4(11) . . ?
C46 C45 C44 124.2(13) . . ?
C46 C45 U1 79.3(10) . . ?
C44 C45 U1 72.4(10) . . ?
C46 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
U1 C45 H45 121.5 . . ?
C45 C46 C47 115.3(13) . . ?
C45 C46 C52 122.4(13) . . ?
C47 C46 C52 122.2(13) . . ?
C45 C46 U1 73.2(10) . . ?
C47 C46 U1 73.2(10) . . ?
C52 C46 U1 120.6(11) . . ?
C48 C47 C46 124.1(14) . . ?
C48 C47 U1 75.1(10) . . ?
C46 C47 U1 79.1(10) . . ?
C48 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
U1 C47 H47 118.4 . . ?
C43 C48 C47 120.2(12) . . ?
C43 C48 C55 119.7(12) . . ?
C47 C48 C55 119.4(13) . . ?
C43 C48 U1 77.7(9) . . ?
C47 C48 U1 76.8(10) . . ?
C55 C48 U1 125.1(10) . . ?
C44 C49 C51 111.9(14) . . ?
C44 C49 C50 113.9(13) . . ?
C51 C49 C50 110.5(12) . . ?
C44 C49 H49 106.7 . . ?
C51 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 C53 114.3(13) . . ?
C46 C52 C54 111.4(13) . . ?
C53 C52 C54 108.2(13) . . ?
C46 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 C57 109.2(11) . . ?
C48 C55 C56 113.0(11) . . ?
C57 C55 C56 109.3(11) . . ?
C48 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C56 C55 H55 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.7(16) . . ?
C59 C58 C42 122.4(13) . . ?
C63 C58 C42 118.9(13) . . ?
C60 C59 C58 119.6(15) . . ?
C60 C59 C64 119.4(14) . . ?
C58 C59 C64 121.0(15) . . ?
C59 C60 C61 123.9(16) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C60 C61 C62 118.0(15) . . ?
C60 C61 C67 119.6(19) . . ?
C62 C61 C67 122.2(19) . . ?
C60 C61 C67B 125(2) . . ?
C62 C61 C67B 114(2) . . ?
C63 C62 C61 120.6(16) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 119.0(15) . . ?
C62 C63 C70 120.0(15) . . ?
C58 C63 C70 120.9(16) . . ?
C59 C64 C65 111.3(14) . . ?
C59 C64 C66 110.8(14) . . ?
C65 C64 C66 109.9(14) . . ?
C59 C64 H64 108.2 . . ?
C65 C64 H64 108.2 . . ?
C66 C64 H64 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C61 114(3) . . ?
C69 C67 C68 109(3) . . ?
C61 C67 C68 101(2) . . ?
C69 C67 H67 111.0 . . ?
C61 C67 H67 111.0 . . ?
C68 C67 H67 111.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68B C67B C69B 111(4) . . ?
C68B C67B C61 110(3) . . ?
C69B C67B C61 116(3) . . ?
C68B C67B H67B 106.5 . . ?
C69B C67B H67B 106.5 . . ?
C61 C67B H67B 106.5 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C71 C70 C72 109.7(14) . . ?
C71 C70 C63 113.6(16) . . ?
C72 C70 C63 111.6(15) . . ?
C71 C70 H70 107.2 . . ?
C72 C70 H70 107.2 . . ?
C63 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 S1 C1 C2 9.5(7) . . . . ?
U1 S1 C1 C6 -169.1(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -178.6(8) . . . . ?
C6 C1 C2 C7 165.8(11) . . . . ?
S1 C1 C2 C7 -12.8(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 -165.2(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C22 176.8(11) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 178.6(8) . . . . ?
C2 C1 C6 C22 -176.5(12) . . . . ?
S1 C1 C6 C22 2.1(12) . . . . ?
C1 C2 C7 C12 106.3(13) . . . . ?
C3 C2 C7 C12 -88.1(15) . . . . ?
C1 C2 C7 C8 -76.4(15) . . . . ?
C3 C2 C7 C8 89.2(15) . . . . ?
C1 C2 C7 U1 10.4(13) . . . . ?
C3 C2 C7 U1 176.0(6) . . . . ?
C12 C7 C8 C9 10(2) . . . . ?
C2 C7 C8 C9 -167.2(13) . . . . ?
U1 C7 C8 C9 74.3(13) . . . . ?
C12 C7 C8 C13 175.2(15) . . . . ?
C2 C7 C8 C13 -2(2) . . . . ?
U1 C7 C8 C13 -120.5(14) . . . . ?
C12 C7 C8 U1 -64.3(14) . . . . ?
C2 C7 C8 U1 118.5(12) . . . . ?
C7 C8 C9 C10 -14(2) . . . . ?
C13 C8 C9 C10 -179.6(14) . . . . ?
U1 C8 C9 C10 57.3(13) . . . . ?
C7 C8 C9 U1 -71.7(13) . . . . ?
C13 C8 C9 U1 123.2(15) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
U1 C9 C10 C11 51.4(13) . . . . ?
C8 C9 C10 C16 -174.5(14) . . . . ?
U1 C9 C10 C16 -121.0(13) . . . . ?
C8 C9 C10 U1 -53.6(13) . . . . ?
C9 C10 C11 C12 23(2) . . . . ?
C16 C10 C11 C12 -164.2(14) . . . . ?
U1 C10 C11 C12 79.1(13) . . . . ?
C9 C10 C11 U1 -55.8(14) . . . . ?
C16 C10 C11 U1 116.8(12) . . . . ?
C8 C7 C12 C11 11(2) . . . . ?
C2 C7 C12 C11 -171.5(14) . . . . ?
U1 C7 C12 C11 -49.2(14) . . . . ?
C8 C7 C12 C19 -178.8(14) . . . . ?
C2 C7 C12 C19 -2(2) . . . . ?
U1 C7 C12 C19 120.8(14) . . . . ?
C8 C7 C12 U1 60.5(14) . . . . ?
C2 C7 C12 U1 -122.3(12) . . . . ?
C10 C11 C12 C7 -27(2) . . . . ?
U1 C11 C12 C7 51.4(14) . . . . ?
C10 C11 C12 C19 162.4(13) . . . . ?
U1 C11 C12 C19 -118.9(13) . . . . ?
C10 C11 C12 U1 -78.7(12) . . . . ?
C7 C8 C13 C14 144.3(15) . . . . ?
C9 C8 C13 C14 -51(2) . . . . ?
U1 C8 C13 C14 50.0(17) . . . . ?
C7 C8 C13 C15 -93.0(17) . . . . ?
C9 C8 C13 C15 71.9(18) . . . . ?
U1 C8 C13 C15 172.7(10) . . . . ?
C9 C10 C16 C17 -11(2) . . . . ?
C11 C10 C16 C17 176.6(14) . . . . ?
U1 C10 C16 C17 -104.0(14) . . . . ?
C9 C10 C16 C18 -136.6(15) . . . . ?
C11 C10 C16 C18 51(2) . . . . ?
U1 C10 C16 C18 130.3(12) . . . . ?
C7 C12 C19 C21 92.6(17) . . . . ?
C11 C12 C19 C21 -97.6(16) . . . . ?
U1 C12 C19 C21 -178.2(9) . . . . ?
C7 C12 C19 C20 -142.6(15) . . . . ?
C11 C12 C19 C20 27(2) . . . . ?
U1 C12 C19 C20 -53.4(16) . . . . ?
C5 C6 C22 C23 74.5(16) . . . . ?
C1 C6 C22 C23 -108.8(14) . . . . ?
C5 C6 C22 C27 -101.1(15) . . . . ?
C1 C6 C22 C27 75.5(17) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
C6 C22 C23 C24 -174.6(13) . . . . ?
C27 C22 C23 C28 -179.3(15) . . . . ?
C6 C22 C23 C28 5(2) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C28 C23 C24 C25 -177.9(15) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C23 C24 C25 C31 -177.8(15) . . . . ?
C24 C25 C26 C27 5(3) . . . . ?
C31 C25 C26 C27 178.5(16) . . . . ?
C25 C26 C27 C22 -2(3) . . . . ?
C25 C26 C27 C34 174.6(18) . . . . ?
C23 C22 C27 C26 -1(2) . . . . ?
C6 C22 C27 C26 174.9(14) . . . . ?
C23 C22 C27 C34 -177.8(17) . . . . ?
C6 C22 C27 C34 -2(2) . . . . ?
C22 C23 C28 C30 -103.7(18) . . . . ?
C24 C23 C28 C30 75.8(18) . . . . ?
C22 C23 C28 C29 132.8(16) . . . . ?
C24 C23 C28 C29 -47.6(19) . . . . ?
C24 C25 C31 C32 91(2) . . . . ?
C26 C25 C31 C32 -82(2) . . . . ?
C24 C25 C31 C33 -24(3) . . . . ?
C26 C25 C31 C33 163(2) . . . . ?
C26 C27 C34 C36 -85(2) . . . . ?
C22 C27 C34 C36 92(2) . . . . ?
C26 C27 C34 C35 40(2) . . . . ?
C22 C27 C34 C35 -143.1(17) . . . . ?
U1 S2 C37 C38 11.7(7) . . . . ?
U1 S2 C37 C42 -169.0(4) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
S2 C37 C38 C39 179.3(8) . . . . ?
C42 C37 C38 C43 167.3(10) . . . . ?
S2 C37 C38 C43 -13.3(10) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C43 C38 C39 C40 -167.1(10) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C40 C41 C42 C58 175.9(9) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
S2 C37 C42 C41 -179.4(7) . . . . ?
C38 C37 C42 C58 -175.5(10) . . . . ?
S2 C37 C42 C58 5.2(10) . . . . ?
C39 C38 C43 C48 -94.2(16) . . . . ?
C37 C38 C43 C48 98.6(15) . . . . ?
C39 C38 C43 C44 91.8(15) . . . . ?
C37 C38 C43 C44 -75.5(15) . . . . ?
C39 C38 C43 U1 175.8(5) . . . . ?
C37 C38 C43 U1 8.5(12) . . . . ?
C48 C43 C44 C45 12(2) . . . . ?
C38 C43 C44 C45 -174.0(14) . . . . ?
U1 C43 C44 C45 70.9(15) . . . . ?
C48 C43 C44 C49 -179.5(16) . . . . ?
C38 C43 C44 C49 -5(2) . . . . ?
U1 C43 C44 C49 -120.4(17) . . . . ?
C48 C43 C44 U1 -59.1(15) . . . . ?
C38 C43 C44 U1 115.1(12) . . . . ?
C43 C44 C45 C46 -8(3) . . . . ?
C49 C44 C45 C46 -177.3(17) . . . . ?
U1 C44 C45 C46 63.1(17) . . . . ?
C43 C44 C45 U1 -71.4(14) . . . . ?
C49 C44 C45 U1 119.6(16) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
U1 C45 C46 C47 61.5(14) . . . . ?
C44 C45 C46 C52 -176.0(17) . . . . ?
U1 C45 C46 C52 -116.0(15) . . . . ?
C44 C45 C46 U1 -60.0(17) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C52 C46 C47 C48 179.6(17) . . . . ?
U1 C46 C47 C48 63.5(17) . . . . ?
C45 C46 C47 U1 -61.4(14) . . . . ?
C52 C46 C47 U1 116.0(15) . . . . ?
C44 C43 C48 C47 -9(3) . . . . ?
C38 C43 C48 C47 177.2(15) . . . . ?
U1 C43 C48 C47 -66.7(16) . . . . ?
C44 C43 C48 C55 -178.7(15) . . . . ?
C38 C43 C48 C55 7(2) . . . . ?
U1 C43 C48 C55 123.5(15) . . . . ?
C44 C43 C48 U1 57.8(14) . . . . ?
C38 C43 C48 U1 -116.2(13) . . . . ?
C46 C47 C48 C43 2(3) . . . . ?
U1 C47 C48 C43 67.1(15) . . . . ?
C46 C47 C48 C55 171.5(16) . . . . ?
U1 C47 C48 C55 -123.0(14) . . . . ?
C46 C47 C48 U1 -65.5(18) . . . . ?
C43 C44 C49 C51 -91.2(19) . . . . ?
C45 C44 C49 C51 77(2) . . . . ?
U1 C44 C49 C51 171.6(10) . . . . ?
C43 C44 C49 C50 142.5(16) . . . . ?
C45 C44 C49 C50 -49(2) . . . . ?
U1 C44 C49 C50 45.3(16) . . . . ?
C45 C46 C52 C53 -18(2) . . . . ?
C47 C46 C52 C53 165.0(16) . . . . ?
U1 C46 C52 C53 -106.3(14) . . . . ?
C45 C46 C52 C54 -140.8(17) . . . . ?
C47 C46 C52 C54 42(2) . . . . ?
U1 C46 C52 C54 130.5(12) . . . . ?
C43 C48 C55 C57 85.0(18) . . . . ?
C47 C48 C55 C57 -84.8(18) . . . . ?
U1 C48 C55 C57 -179.2(9) . . . . ?
C43 C48 C55 C56 -153.1(15) . . . . ?
C47 C48 C55 C56 37(2) . . . . ?
U1 C48 C55 C56 -57.4(16) . . . . ?
C41 C42 C58 C59 76.6(16) . . . . ?
C37 C42 C58 C59 -107.8(15) . . . . ?
C41 C42 C58 C63 -105.7(14) . . . . ?
C37 C42 C58 C63 70.0(16) . . . . ?
C63 C58 C59 C60 4(2) . . . . ?
C42 C58 C59 C60 -178.2(14) . . . . ?
C63 C58 C59 C64 -176.4(15) . . . . ?
C42 C58 C59 C64 1(2) . . . . ?
C58 C59 C60 C61 0(3) . . . . ?
C64 C59 C60 C61 -179.8(17) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C59 C60 C61 C67 171(2) . . . . ?
C59 C60 C61 C67B -167(3) . . . . ?
C60 C61 C62 C63 4(3) . . . . ?
C67 C61 C62 C63 -170(2) . . . . ?
C67B C61 C62 C63 169(2) . . . . ?
C61 C62 C63 C58 0(3) . . . . ?
C61 C62 C63 C70 175.6(17) . . . . ?
C59 C58 C63 C62 -4(2) . . . . ?
C42 C58 C63 C62 178.5(15) . . . . ?
C59 C58 C63 C70 -179.6(15) . . . . ?
C42 C58 C63 C70 3(2) . . . . ?
C60 C59 C64 C65 -46(2) . . . . ?
C58 C59 C64 C65 134.9(17) . . . . ?
C60 C59 C64 C66 77(2) . . . . ?
C58 C59 C64 C66 -102.5(19) . . . . ?
C60 C61 C67 C69 -117(3) . . . . ?
C62 C61 C67 C69 58(4) . . . . ?
C60 C61 C67 C68 127(3) . . . . ?
C62 C61 C67 C68 -59(4) . . . . ?
C60 C61 C67B C68B -122(3) . . . . ?
C62 C61 C67B C68B 75(4) . . . . ?
C60 C61 C67B C69B 5(5) . . . . ?
C62 C61 C67B C69B -159(3) . . . . ?
C62 C63 C70 C71 27(2) . . . . ?
C58 C63 C70 C71 -156.7(16) . . . . ?
C62 C63 C70 C72 -97(2) . . . . ?
C58 C63 C70 C72 79(2) . . . . ?

_refine_diff_density_max         6.087
_refine_diff_density_min         -4.216
_refine_diff_density_rms         0.296







_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_jdq23_sq
_database_code_depnum_ccdc_archive 'CCDC 2413599'
loop_
_audit_author_name
_audit_author_address
'Joshua Queen'
;University of California
United States of America
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_jdq23_sq            
;
PROBLEM: Hirshfeld Test Diff for    C37      --C42      .       11.0 s.u.
RESPONSE: This is likely due to unmodeled positional disorder of the  C37-C42 phenyl ring related to a rotation about the N1-C37 axis.
;
# Added during the CSD deposition process: Monday 30 December 2024 04:39 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H124 N2 O2 S2 U'
_chemical_formula_weight         1592.07

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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.491(5)
_cell_length_b                   18.735(3)
_cell_length_c                   18.433(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.138(2)
_cell_angle_gamma                90
_cell_volume                     9683(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9526
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.76

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    1.760
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
;
Reflections not merged
75845 Corrected reflections written to file jdq23_0m.hkl
Estimated minimum and maximum transmission:  0.6614  0.7461
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.00150
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71568
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13043
_reflns_number_gt                9935
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A black crystal of approximate dimensions 0.278 x 0.274 x 0.096 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (25 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program package.  The diffraction symmetry was 2/m and the systematic 
absences were consistent with the monoclinic space groups Cc, and C2/c.  
It was later determined that space group C2c was correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model.

Least-squares analysis yielded wR2 = 0.0789 and Goof = 1.029 for 481 variables 
refined against 13043 data (0.73 A), 
R1 = 0.0288 for those 9935 data with I > 2.0sigma(I).  

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that n-hexane solvent was present.  The SQUEEZE routine in the 
PLATON program package was used to account for the electrons in the 
solvent accessible voids.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+15.1500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13043
_refine_ls_number_parameters     481
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.093
_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
U1 U 0.7500 0.2500 0.5000 0.01608(4) Uani 1 2 d S . P . .
S1 S 0.70883(2) 0.36570(3) 0.41131(3) 0.02002(11) Uani 1 1 d . . . . .
O1 O 0.69063(6) 0.17586(9) 0.40588(10) 0.0251(4) Uani 1 1 d . . . . .
N1 N 0.70617(9) 0.26957(13) 0.54962(15) 0.0364(6) Uani 1 1 d . . . . .
C1 C 0.71429(7) 0.41313(11) 0.33174(12) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.68334(8) 0.39875(12) 0.25267(13) 0.0178(4) Uani 1 1 d . . . . .
C3 C 0.68525(8) 0.44166(13) 0.19202(13) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.6644 0.4316 0.1391 0.027 Uiso 1 1 calc R U . . .
C4 C 0.71655(9) 0.49816(14) 0.20668(14) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.7182 0.5257 0.1645 0.030 Uiso 1 1 calc R U . . .
C5 C 0.74550(8) 0.51396(13) 0.28403(13) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.7667 0.5534 0.2948 0.027 Uiso 1 1 calc R U . . .
C6 C 0.74437(7) 0.47342(12) 0.34664(12) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.64444(8) 0.34323(12) 0.22716(13) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.60239(8) 0.35561(13) 0.23954(14) 0.0234(5) Uani 1 1 d . . . . .
C9 C 0.56396(9) 0.30920(13) 0.20605(15) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.5356 0.3177 0.2145 0.034 Uiso 1 1 calc R U . . .
C10 C 0.56571(9) 0.25122(13) 0.16093(16) 0.0308(5) Uani 1 1 d . . . . .
C11 C 0.60773(10) 0.23926(13) 0.14998(16) 0.0303(6) Uani 1 1 d . . . . .
H11 H 0.6096 0.1992 0.1198 0.036 Uiso 1 1 calc R U . . .
C12 C 0.64730(9) 0.28440(13) 0.18199(14) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.59658(9) 0.42131(14) 0.28341(16) 0.0295(5) Uani 1 1 d . . . . .
H13 H 0.6293 0.4393 0.3163 0.035 Uiso 1 1 calc R U . . .
C14 C 0.57167(10) 0.40569(17) 0.33894(17) 0.0385(7) Uani 1 1 d . . . . .
H14A H 0.5383 0.3931 0.3080 0.058 Uiso 1 1 calc R U . . .
H14B H 0.5730 0.4481 0.3709 0.058 Uiso 1 1 calc R U . . .
H14C H 0.5877 0.3658 0.3736 0.058 Uiso 1 1 calc R U . . .
C15 C 0.57079(13) 0.48018(17) 0.2249(2) 0.0520(9) Uani 1 1 d . . . . .
H15A H 0.5887 0.4916 0.1924 0.078 Uiso 1 1 calc R U . . .
H15B H 0.5684 0.5229 0.2538 0.078 Uiso 1 1 calc R U . . .
H15C H 0.5387 0.4638 0.1909 0.078 Uiso 1 1 calc R U . . .
C16 C 0.52151(12) 0.20598(18) 0.1214(2) 0.0565(9) Uani 1 1 d D U . . .
H16 H 0.5112 0.1962 0.1656 0.068 Uiso 0.643(6) 1 calc R U P A 1
H16A H 0.5360 0.1577 0.1234 0.068 Uiso 0.357(6) 1 calc R U P A 2
C17 C 0.52734(18) 0.1336(2) 0.0951(4) 0.0612(18) Uani 0.643(6) 1 d D . P A 1
H17A H 0.4980 0.1062 0.0838 0.092 Uiso 0.643(6) 1 calc R U P A 1
H17B H 0.5540 0.1096 0.1367 0.092 Uiso 0.643(6) 1 calc R U P A 1
H17C H 0.5339 0.1368 0.0473 0.092 Uiso 0.643(6) 1 calc R U P A 1
C17A C 0.5020(5) 0.2217(8) 0.0322(5) 0.079(3) Uani 0.357(6) 1 d D U P A 2
H17D H 0.5213 0.1966 0.0086 0.118 Uiso 0.357(6) 1 calc R U P A 2
H17E H 0.5034 0.2732 0.0239 0.118 Uiso 0.357(6) 1 calc R U P A 2
H17F H 0.4688 0.2055 0.0074 0.118 Uiso 0.357(6) 1 calc R U P A 2
C18 C 0.47946(18) 0.2500(3) 0.0637(4) 0.061(2) Uani 0.643(6) 1 d D . P A 1
H18A H 0.4860 0.2628 0.0173 0.091 Uiso 0.643(6) 1 calc R U P A 1
H18B H 0.4756 0.2936 0.0900 0.091 Uiso 0.643(6) 1 calc R U P A 1
H18C H 0.4501 0.2217 0.0472 0.091 Uiso 0.643(6) 1 calc R U P A 1
C18A C 0.4892(3) 0.1919(5) 0.1630(5) 0.055(3) Uani 0.357(6) 1 d D . P A 2
H18D H 0.4641 0.1586 0.1318 0.082 Uiso 0.357(6) 1 calc R U P A 2
H18E H 0.4748 0.2368 0.1697 0.082 Uiso 0.357(6) 1 calc R U P A 2
H18F H 0.5076 0.1710 0.2149 0.082 Uiso 0.357(6) 1 calc R U P A 2
C19 C 0.69215(10) 0.26916(15) 0.16758(16) 0.0307(6) Uani 1 1 d . U . . .
H19 H 0.7089 0.3158 0.1720 0.037 Uiso 1 1 calc R U . . .
C20 C 0.72529(15) 0.2218(3) 0.2301(2) 0.0720(11) Uani 1 1 d . U . . .
H20A H 0.7304 0.2413 0.2822 0.108 Uiso 1 1 calc R U . . .
H20B H 0.7559 0.2190 0.2244 0.108 Uiso 1 1 calc R U . . .
H20C H 0.7114 0.1739 0.2249 0.108 Uiso 1 1 calc R U . . .
C21 C 0.68320(15) 0.2394(2) 0.0863(2) 0.0629(11) Uani 1 1 d . . . . .
H21A H 0.6697 0.1913 0.0814 0.094 Uiso 1 1 calc R U . . .
H21B H 0.7134 0.2372 0.0792 0.094 Uiso 1 1 calc R U . . .
H21C H 0.6608 0.2705 0.0459 0.094 Uiso 1 1 calc R U . . .
C22 C 0.77241(8) 0.50263(11) 0.42791(13) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.74889(8) 0.54393(12) 0.46490(14) 0.0203(4) Uani 1 1 d . . . . .
C24 C 0.77519(9) 0.57698(13) 0.53677(14) 0.0231(5) Uani 1 1 d . . . . .
H24 H 0.7590 0.6045 0.5619 0.028 Uiso 1 1 calc R U . . .
C25 C 0.82451(9) 0.57051(12) 0.57247(14) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.84728(9) 0.53052(13) 0.53443(14) 0.0234(5) Uani 1 1 d . . . . .
H26 H 0.8810 0.5260 0.5582 0.028 Uiso 1 1 calc R U . . .
C27 C 0.82238(8) 0.49646(12) 0.46228(13) 0.0201(4) Uani 1 1 d . . . . .
C28 C 0.69519(8) 0.55730(13) 0.42526(14) 0.0242(5) Uani 1 1 d . . . . .
H28 H 0.6812 0.5198 0.3839 0.029 Uiso 1 1 calc R U . . .
C29 C 0.67017(10) 0.55278(18) 0.48226(17) 0.0388(7) Uani 1 1 d . . . . .
H29A H 0.6780 0.5073 0.5107 0.058 Uiso 1 1 calc R U . . .
H29B H 0.6356 0.5560 0.4527 0.058 Uiso 1 1 calc R U . . .
H29C H 0.6808 0.5922 0.5201 0.058 Uiso 1 1 calc R U . . .
C30 C 0.68565(10) 0.62982(16) 0.38428(18) 0.0404(7) Uani 1 1 d . . . . .
H30A H 0.6989 0.6676 0.4237 0.061 Uiso 1 1 calc R U . . .
H30B H 0.6512 0.6369 0.3567 0.061 Uiso 1 1 calc R U . . .
H30C H 0.7007 0.6316 0.3461 0.061 Uiso 1 1 calc R U . . .
C31 C 0.85373(9) 0.60826(13) 0.64968(14) 0.0271(5) Uani 1 1 d . . . . .
H31 H 0.8817 0.5771 0.6793 0.033 Uiso 1 1 calc R U . . .
C32 C 0.82690(11) 0.62133(17) 0.70300(16) 0.0414(7) Uani 1 1 d . . . . .
H32A H 0.8025 0.6581 0.6795 0.062 Uiso 1 1 calc R U . . .
H32B H 0.8493 0.6374 0.7549 0.062 Uiso 1 1 calc R U . . .
H32C H 0.8116 0.5769 0.7088 0.062 Uiso 1 1 calc R U . . .
C33 C 0.87316(11) 0.67879(15) 0.63224(17) 0.0379(7) Uani 1 1 d . . . . .
H33A H 0.8913 0.6695 0.5996 0.057 Uiso 1 1 calc R U . . .
H33B H 0.8941 0.7010 0.6820 0.057 Uiso 1 1 calc R U . . .
H33C H 0.8465 0.7110 0.6041 0.057 Uiso 1 1 calc R U . . .
C34 C 0.84955(8) 0.45698(13) 0.42130(14) 0.0246(5) Uani 1 1 d . . . . .
H34 H 0.8257 0.4339 0.3730 0.030 Uiso 1 1 calc R U . . .
C35 C 0.88177(10) 0.39842(15) 0.47262(17) 0.0368(6) Uani 1 1 d . . . . .
H35A H 0.9072 0.4201 0.5183 0.055 Uiso 1 1 calc R U . . .
H35B H 0.8959 0.3714 0.4417 0.055 Uiso 1 1 calc R U . . .
H35C H 0.8629 0.3662 0.4908 0.055 Uiso 1 1 calc R U . . .
C36 C 0.87918(11) 0.50923(16) 0.39503(17) 0.0375(6) Uani 1 1 d . . . . .
H36A H 0.8583 0.5465 0.3619 0.056 Uiso 1 1 calc R U . . .
H36B H 0.8944 0.4835 0.3648 0.056 Uiso 1 1 calc R U . . .
H36C H 0.9038 0.5311 0.4416 0.056 Uiso 1 1 calc R U . . .
C37 C 0.67303(10) 0.29449(14) 0.57401(16) 0.0320(4) Uani 1 1 d . U . . .
C38 C 0.64968(10) 0.36057(15) 0.54744(17) 0.0361(4) Uani 1 1 d . U . . .
H38 H 0.6568 0.3868 0.5093 0.043 Uiso 1 1 calc R U . . .
C39 C 0.61694(11) 0.38858(17) 0.57459(19) 0.0424(5) Uani 1 1 d . U . . .
H39 H 0.6017 0.4327 0.5543 0.051 Uiso 1 1 calc R U . . .
C40 C 0.60631(12) 0.35269(17) 0.6310(2) 0.0462(5) Uani 1 1 d . U . . .
H40 H 0.5839 0.3719 0.6498 0.055 Uiso 1 1 calc R U . . .
C41 C 0.62844(13) 0.28929(18) 0.6595(2) 0.0486(5) Uani 1 1 d . U . . .
H41 H 0.6213 0.2644 0.6984 0.058 Uiso 1 1 calc R U . . .
C42 C 0.66124(13) 0.26056(16) 0.6325(2) 0.0445(5) Uani 1 1 d . U . . .
H42 H 0.6763 0.2166 0.6541 0.053 Uiso 1 1 calc R U . . .
C43 C 0.64046(9) 0.19434(14) 0.36445(16) 0.0340(6) Uani 1 1 d . . . . .
H43A H 0.6363 0.2317 0.3243 0.041 Uiso 1 1 calc R U . . .
H43B H 0.6267 0.2116 0.4017 0.041 Uiso 1 1 calc R U . . .
C44 C 0.61738(12) 0.12494(17) 0.32610(18) 0.0509(9) Uani 1 1 d . . . . .
H44A H 0.6090 0.0951 0.3631 0.061 Uiso 1 1 calc R U . . .
H44B H 0.5883 0.1338 0.2781 0.061 Uiso 1 1 calc R U . . .
C45 C 0.65589(13) 0.09010(16) 0.30598(17) 0.0507(9) Uani 1 1 d . . . . .
H45A H 0.6568 0.1104 0.2570 0.061 Uiso 1 1 calc R U . . .
H45B H 0.6510 0.0379 0.2995 0.061 Uiso 1 1 calc R U . . .
C46 C 0.70097(11) 0.10758(14) 0.37687(16) 0.0366(7) Uani 1 1 d . . . . .
H46A H 0.7081 0.0701 0.4177 0.044 Uiso 1 1 calc R U . . .
H46B H 0.7285 0.1122 0.3615 0.044 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 1.928(3) . ?
U1 N1 1.928(3) 7_656 ?
U1 O1 2.3976(16) 7_656 ?
U1 O1 2.3976(16) . ?
U1 S1 2.7081(6) 7_656 ?
U1 S1 2.7082(6) . ?
S1 C1 1.778(2) . ?
O1 C43 1.458(3) . ?
O1 C46 1.468(3) . ?
N1 C37 1.341(4) . ?
C1 C6 1.412(3) . ?
C1 C2 1.417(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.393(3) . ?
C6 C22 1.506(3) . ?
C7 C12 1.404(3) . ?
C7 C8 1.407(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.521(3) . ?
C9 C10 1.382(4) . ?
C10 C11 1.391(4) . ?
C10 C16 1.515(4) . ?
C11 C12 1.400(4) . ?
C12 C19 1.519(4) . ?
C13 C14 1.524(4) . ?
C13 C15 1.527(4) . ?
C16 C17 1.475(4) . ?
C16 C18A 1.490(5) . ?
C16 C17A 1.542(8) . ?
C16 C18 1.544(5) . ?
C19 C20 1.491(5) . ?
C19 C21 1.520(4) . ?
C22 C23 1.401(3) . ?
C22 C27 1.406(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.529(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.385(3) . ?
C25 C31 1.524(3) . ?
C26 C27 1.400(3) . ?
C27 C34 1.515(3) . ?
C28 C29 1.524(4) . ?
C28 C30 1.526(4) . ?
C31 C32 1.525(4) . ?
C31 C33 1.533(4) . ?
C34 C35 1.528(3) . ?
C34 C36 1.534(4) . ?
C37 C42 1.414(4) . ?
C37 C38 1.416(4) . ?
C38 C39 1.384(4) . ?
C39 C40 1.380(4) . ?
C40 C41 1.365(5) . ?
C41 C42 1.389(5) . ?
C43 C44 1.515(4) . ?
C44 C45 1.512(5) . ?
C45 C46 1.514(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 N1 180.0 . 7_656 ?
N1 U1 O1 90.78(9) . 7_656 ?
N1 U1 O1 89.22(9) 7_656 7_656 ?
N1 U1 O1 89.22(9) . . ?
N1 U1 O1 90.78(9) 7_656 . ?
O1 U1 O1 180.00(6) 7_656 . ?
N1 U1 S1 96.26(8) . 7_656 ?
N1 U1 S1 83.74(8) 7_656 7_656 ?
O1 U1 S1 89.30(4) 7_656 7_656 ?
O1 U1 S1 90.70(4) . 7_656 ?
N1 U1 S1 83.74(8) . . ?
N1 U1 S1 96.27(8) 7_656 . ?
O1 U1 S1 90.70(4) 7_656 . ?
O1 U1 S1 89.30(4) . . ?
S1 U1 S1 180.0 7_656 . ?
C1 S1 U1 136.61(7) . . ?
C43 O1 C46 110.3(2) . . ?
C43 O1 U1 125.45(15) . . ?
C46 O1 U1 124.01(15) . . ?
C37 N1 U1 168.3(2) . . ?
C6 C1 C2 118.12(19) . . ?
C6 C1 S1 120.24(16) . . ?
C2 C1 S1 120.89(16) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 115.01(19) . . ?
C1 C2 C7 125.22(19) . . ?
C4 C3 C2 121.9(2) . . ?
C3 C4 C5 118.6(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C22 115.9(2) . . ?
C1 C6 C22 123.74(19) . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 C2 120.1(2) . . ?
C8 C7 C2 119.4(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 119.2(2) . . ?
C7 C8 C13 121.6(2) . . ?
C10 C9 C8 122.2(2) . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C16 119.5(3) . . ?
C11 C10 C16 122.4(3) . . ?
C10 C11 C12 122.1(2) . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 C19 119.9(2) . . ?
C7 C12 C19 121.4(2) . . ?
C8 C13 C14 113.2(2) . . ?
C8 C13 C15 110.1(2) . . ?
C14 C13 C15 111.1(2) . . ?
C17 C16 C10 118.3(3) . . ?
C18A C16 C10 119.6(4) . . ?
C18A C16 C17A 121.8(7) . . ?
C10 C16 C17A 107.7(5) . . ?
C17 C16 C18 116.1(4) . . ?
C10 C16 C18 111.9(3) . . ?
C20 C19 C12 111.1(2) . . ?
C20 C19 C21 110.4(3) . . ?
C12 C19 C21 114.6(3) . . ?
C23 C22 C27 119.8(2) . . ?
C23 C22 C6 119.07(19) . . ?
C27 C22 C6 120.6(2) . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 C28 119.3(2) . . ?
C22 C23 C28 121.0(2) . . ?
C25 C24 C23 121.5(2) . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C31 119.9(2) . . ?
C24 C25 C31 121.9(2) . . ?
C25 C26 C27 122.3(2) . . ?
C26 C27 C22 118.5(2) . . ?
C26 C27 C34 119.8(2) . . ?
C22 C27 C34 121.6(2) . . ?
C29 C28 C30 109.9(2) . . ?
C29 C28 C23 113.2(2) . . ?
C30 C28 C23 110.0(2) . . ?
C25 C31 C32 114.3(2) . . ?
C25 C31 C33 109.7(2) . . ?
C32 C31 C33 110.2(2) . . ?
C27 C34 C35 112.7(2) . . ?
C27 C34 C36 110.6(2) . . ?
C35 C34 C36 109.8(2) . . ?
N1 C37 C42 123.3(3) . . ?
N1 C37 C38 122.1(2) . . ?
C42 C37 C38 114.4(3) . . ?
C39 C38 C37 122.9(3) . . ?
C40 C39 C38 120.3(3) . . ?
C41 C40 C39 119.1(3) . . ?
C40 C41 C42 121.1(3) . . ?
C41 C42 C37 122.2(3) . . ?
O1 C43 C44 103.9(2) . . ?
C45 C44 C43 102.8(3) . . ?
C44 C45 C46 102.9(2) . . ?
O1 C46 C45 104.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 S1 C1 C6 -94.37(18) . . . . ?
U1 S1 C1 C2 95.77(18) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
S1 C1 C2 C3 173.53(17) . . . . ?
C6 C1 C2 C7 -171.3(2) . . . . ?
S1 C1 C2 C7 -1.2(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 175.2(2) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C5 C6 C22 -171.5(2) . . . . ?
C2 C1 C6 C5 -4.5(3) . . . . ?
S1 C1 C6 C5 -174.61(17) . . . . ?
C2 C1 C6 C22 168.7(2) . . . . ?
S1 C1 C6 C22 -1.5(3) . . . . ?
C3 C2 C7 C12 70.1(3) . . . . ?
C1 C2 C7 C12 -115.0(3) . . . . ?
C3 C2 C7 C8 -101.3(3) . . . . ?
C1 C2 C7 C8 73.6(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C2 C7 C8 C9 171.0(2) . . . . ?
C12 C7 C8 C13 -175.9(2) . . . . ?
C2 C7 C8 C13 -4.5(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C13 C8 C9 C10 175.6(2) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C8 C9 C10 C16 -175.6(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C16 C10 C11 C12 175.2(3) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C10 C11 C12 C19 -179.5(2) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C2 C7 C12 C11 -171.2(2) . . . . ?
C8 C7 C12 C19 -179.8(2) . . . . ?
C2 C7 C12 C19 8.9(3) . . . . ?
C9 C8 C13 C14 44.8(3) . . . . ?
C7 C8 C13 C14 -139.7(2) . . . . ?
C9 C8 C13 C15 -80.2(3) . . . . ?
C7 C8 C13 C15 95.3(3) . . . . ?
C9 C10 C16 C17 -161.3(4) . . . . ?
C11 C10 C16 C17 22.5(5) . . . . ?
C9 C10 C16 C18A -37.1(6) . . . . ?
C11 C10 C16 C18A 146.7(6) . . . . ?
C9 C10 C16 C17A 107.7(8) . . . . ?
C11 C10 C16 C17A -68.5(8) . . . . ?
C9 C10 C16 C18 59.7(5) . . . . ?
C11 C10 C16 C18 -116.4(5) . . . . ?
C11 C12 C19 C20 -89.8(4) . . . . ?
C7 C12 C19 C20 90.2(4) . . . . ?
C11 C12 C19 C21 36.2(4) . . . . ?
C7 C12 C19 C21 -143.8(3) . . . . ?
C5 C6 C22 C23 95.4(3) . . . . ?
C1 C6 C22 C23 -78.0(3) . . . . ?
C5 C6 C22 C27 -76.6(3) . . . . ?
C1 C6 C22 C27 110.0(3) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
C6 C22 C23 C24 -173.9(2) . . . . ?
C27 C22 C23 C28 174.3(2) . . . . ?
C6 C22 C23 C28 2.2(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C28 C23 C24 C25 -175.5(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C23 C24 C25 C31 178.1(2) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C31 C25 C26 C27 -178.1(2) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C25 C26 C27 C34 176.5(2) . . . . ?
C23 C22 C27 C26 1.8(3) . . . . ?
C6 C22 C27 C26 173.7(2) . . . . ?
C23 C22 C27 C34 -175.3(2) . . . . ?
C6 C22 C27 C34 -3.4(3) . . . . ?
C24 C23 C28 C29 -45.1(3) . . . . ?
C22 C23 C28 C29 138.8(2) . . . . ?
C24 C23 C28 C30 78.3(3) . . . . ?
C22 C23 C28 C30 -97.8(3) . . . . ?
C26 C25 C31 C32 -154.1(2) . . . . ?
C24 C25 C31 C32 28.4(3) . . . . ?
C26 C25 C31 C33 81.6(3) . . . . ?
C24 C25 C31 C33 -96.0(3) . . . . ?
C26 C27 C34 C35 57.5(3) . . . . ?
C22 C27 C34 C35 -125.4(2) . . . . ?
C26 C27 C34 C36 -65.8(3) . . . . ?
C22 C27 C34 C36 111.3(2) . . . . ?
U1 N1 C37 C42 177.8(9) . . . . ?
U1 N1 C37 C38 -7.5(12) . . . . ?
N1 C37 C38 C39 -177.1(3) . . . . ?
C42 C37 C38 C39 -1.9(4) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
N1 C37 C42 C41 176.8(3) . . . . ?
C38 C37 C42 C41 1.7(5) . . . . ?
C46 O1 C43 C44 16.1(3) . . . . ?
U1 O1 C43 C44 -168.89(17) . . . . ?
O1 C43 C44 C45 -34.1(3) . . . . ?
C43 C44 C45 C46 39.2(3) . . . . ?
C43 O1 C46 C45 8.5(3) . . . . ?
U1 O1 C46 C45 -166.67(18) . . . . ?
C44 C45 C46 O1 -29.5(3) . . . . ?

_refine_diff_density_max         1.739
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.081





