# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2362374'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  1.57Ang From C21             5.23 eA-3  
RESPONSE: Sample is best diffracting specimen obtained from polycrystalline 
film. Difference map peaks are due to contamination from other domains.
;
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0209 Ang.  
RESPONSE: Caused by low fraction of usable high-angle data due to the
size of the crystal.
;
_vrf_PLAT972_1                   
;
PROBLEM: Check Calcd Resid. Dens.  1.44Ang From C5             -3.50 eA-3  
RESPONSE: Most likely due to packing defects which cause the nearby Ce atom 
site to be at less than 100% occupancy.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H55 Ce P2 S, C3.5'
_chemical_formula_sum            'C54.50 H59 Ce P2 S'
_chemical_formula_weight         948.13

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'
P P 0.1023 0.0942 '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'
Ce Ce -0.2486 2.6331 '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                   11.1322(12)
_cell_length_b                   12.2852(13)
_cell_length_c                   18.985(2)
_cell_angle_alpha                94.316(4)
_cell_angle_beta                 103.713(4)
_cell_angle_gamma                110.258(4)
_cell_volume                     2330.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.17

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56930
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9843
_reflns_number_gt                7598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+77.1487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9843
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1159
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.2560
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.013
_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
Ce1 Ce 0.75375(7) 0.42234(7) 0.24280(4) 0.0295(2) Uani 1 1 d . . . . .
S1 S 0.8782(3) 0.3745(3) 0.38202(19) 0.0332(7) Uani 1 1 d . . . . .
P1 P 0.6978(3) 0.2415(3) 0.36423(18) 0.0266(7) Uani 1 1 d . . . . .
P2 P 0.4251(3) 0.1748(3) 0.25614(18) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.8429(13) 0.6694(12) 0.2563(9) 0.041(3) Uani 1 1 d . . . . .
C1S C -0.051(9) -0.036(8) 0.034(5) 0.17(3) Uiso 0.5 1 d . . P A .
C2 C 0.8492(13) 0.6471(11) 0.3288(9) 0.038(3) Uani 1 1 d . . . . .
C2S C -0.065(4) 0.061(3) -0.013(2) 0.131(11) Uiso 1 1 d . . . . .
C3 C 0.7178(13) 0.5953(11) 0.3330(7) 0.032(3) Uani 1 1 d . . . . .
C3S C -0.034(5) 0.093(5) -0.075(3) 0.092(14) Uiso 0.5 1 d . . P A -1
C4 C 0.6299(13) 0.5841(10) 0.2632(8) 0.034(3) Uani 1 1 d . . . . .
C4S C 0.083(4) 0.051(4) -0.094(2) 0.168(15) Uiso 1 1 d . . . A -1
C5 C 0.7081(14) 0.6298(12) 0.2154(8) 0.038(3) Uani 1 1 d . . . . .
C5S C 0.112(8) -0.034(8) -0.043(5) 0.16(3) Uiso 0.5 1 d . . P A -1
C6 C 0.9619(18) 0.7538(16) 0.2364(12) 0.069(5) Uani 1 1 d . . . . .
H6A H 1.039285 0.731903 0.253416 0.104 Uiso 1 1 calc R U . . .
H6B H 0.982595 0.834309 0.260125 0.104 Uiso 1 1 calc R U . . .
H6C H 0.940357 0.749472 0.182892 0.104 Uiso 1 1 calc R U . . .
C7 C 0.9764(16) 0.6879(15) 0.3916(10) 0.061(5) Uani 1 1 d . . . . .
H7A H 0.960023 0.644979 0.432032 0.092 Uiso 1 1 calc R U . . .
H7B H 1.005097 0.772533 0.409007 0.092 Uiso 1 1 calc R U . . .
H7C H 1.046345 0.672573 0.374462 0.092 Uiso 1 1 calc R U . . .
C8 C 0.6808(16) 0.5692(13) 0.4020(9) 0.046(4) Uani 1 1 d . . . . .
H8A H 0.637153 0.483824 0.398250 0.068 Uiso 1 1 calc R U . . .
H8B H 0.619564 0.607308 0.409313 0.068 Uiso 1 1 calc R U . . .
H8C H 0.761425 0.599198 0.443798 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4810(13) 0.5441(13) 0.2457(9) 0.045(4) Uani 1 1 d . . . . .
H9A H 0.439927 0.497070 0.196145 0.067 Uiso 1 1 calc R U . . .
H9B H 0.455895 0.613015 0.248023 0.067 Uiso 1 1 calc R U . . .
H9C H 0.449972 0.496221 0.281584 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6543(19) 0.6466(14) 0.1387(9) 0.057(4) Uani 1 1 d . . . . .
H10A H 0.722766 0.658628 0.112593 0.085 Uiso 1 1 calc R U . . .
H10B H 0.629398 0.715611 0.140529 0.085 Uiso 1 1 calc R U . . .
H10C H 0.575578 0.576548 0.112799 0.085 Uiso 1 1 calc R U . . .
C11 C 0.9000(14) 0.4493(13) 0.1353(8) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.7734(14) 0.3574(13) 0.0981(8) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.7689(14) 0.2579(12) 0.1321(8) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.8867(14) 0.2892(12) 0.1904(9) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.9681(12) 0.4084(13) 0.1931(8) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.9603(18) 0.5596(15) 0.1056(10) 0.061(5) Uani 1 1 d . . . . .
H16A H 0.896937 0.599200 0.095256 0.091 Uiso 1 1 calc R U . . .
H16B H 0.980755 0.538910 0.060199 0.091 Uiso 1 1 calc R U . . .
H16C H 1.042602 0.612365 0.142180 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6856(19) 0.3664(18) 0.0288(9) 0.063(5) Uani 1 1 d . . . . .
H17A H 0.601938 0.297214 0.014673 0.095 Uiso 1 1 calc R U . . .
H17B H 0.730250 0.370159 -0.010129 0.095 Uiso 1 1 calc R U . . .
H17C H 0.666271 0.437816 0.035996 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6617(18) 0.1365(13) 0.1068(10) 0.059(5) Uani 1 1 d . . . . .
H18A H 0.656346 0.095400 0.148972 0.089 Uiso 1 1 calc R U . . .
H18B H 0.683283 0.092186 0.069844 0.089 Uiso 1 1 calc R U . . .
H18C H 0.575736 0.142836 0.085273 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9293(18) 0.2053(16) 0.2364(11) 0.060(5) Uani 1 1 d . . . . .
H19A H 0.978930 0.247114 0.286665 0.089 Uiso 1 1 calc R U . . .
H19B H 0.986328 0.176309 0.214562 0.089 Uiso 1 1 calc R U . . .
H19C H 0.850019 0.138662 0.237415 0.089 Uiso 1 1 calc R U . . .
C20 C 1.1016(15) 0.4737(15) 0.2449(11) 0.058(5) Uani 1 1 d . . . . .
H20A H 1.112972 0.556029 0.258057 0.088 Uiso 1 1 calc R U . . .
H20B H 1.170184 0.470272 0.221514 0.088 Uiso 1 1 calc R U . . .
H20C H 1.110310 0.438109 0.289366 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5894(12) 0.2492(11) 0.2871(7) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.7283(11) 0.1032(10) 0.3654(7) 0.029(3) Uani 1 1 d . . . . .
C23 C 0.7991(13) 0.0846(12) 0.4297(9) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.831352 0.142438 0.472923 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8244(16) -0.0202(15) 0.4320(11) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.873282 -0.033698 0.476517 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7774(15) -0.1020(14) 0.3691(12) 0.058(5) Uani 1 1 d . . . . .
H25 H 0.795700 -0.172027 0.369140 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7038(15) -0.0826(12) 0.3060(11) 0.056(5) Uani 1 1 d . . . . .
H26 H 0.668090 -0.141569 0.263210 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6801(13) 0.0199(12) 0.3028(9) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.631175 0.032708 0.258118 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6466(13) 0.2484(11) 0.4491(7) 0.031(3) Uani 1 1 d . . . . .
C29 C 0.7037(14) 0.3473(12) 0.5042(7) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.777538 0.412728 0.500728 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6528(18) 0.3512(15) 0.5649(8) 0.052(4) Uani 1 1 d . . . . .
H30 H 0.690075 0.419703 0.601799 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5442(16) 0.2506(15) 0.5706(9) 0.048(4) Uani 1 1 d . . . . .
H31 H 0.508786 0.251487 0.611384 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4931(14) 0.1556(13) 0.5180(8) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.421079 0.088841 0.521852 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5428(13) 0.1523(11) 0.4580(8) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.504997 0.082742 0.422003 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3558(12) 0.2347(12) 0.1787(7) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.2305(14) 0.2404(13) 0.1680(8) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.179335 0.210889 0.200735 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1795(16) 0.2883(16) 0.1103(9) 0.052(4) Uani 1 1 d . . . . .
H36 H 0.093557 0.291566 0.103888 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2512(17) 0.3314(17) 0.0622(9) 0.056(4) Uani 1 1 d . . . . .
H37 H 0.216040 0.365591 0.023195 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3754(16) 0.3247(14) 0.0710(8) 0.048(4) Uani 1 1 d . . . . .
H38 H 0.423752 0.351413 0.036507 0.057 Uiso 1 1 calc R U . . .
C39 C 0.4300(14) 0.2792(12) 0.1297(8) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.516992 0.278156 0.136650 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3240(12) 0.1820(12) 0.3191(7) 0.033(3) Uani 1 1 d . . . . .
C41 C 0.3648(13) 0.2864(11) 0.3661(7) 0.034(3) Uani 1 1 d . . . . .
H41 H 0.445967 0.348192 0.367746 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2897(15) 0.3027(13) 0.4109(8) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.318779 0.375412 0.443223 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1693(15) 0.2108(15) 0.4086(9) 0.050(4) Uani 1 1 d . . . . .
H43 H 0.116509 0.220708 0.439422 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1292(15) 0.1058(14) 0.3606(9) 0.047(4) Uani 1 1 d . . . . .
H44 H 0.048722 0.042755 0.358673 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2068(13) 0.0926(11) 0.3153(8) 0.037(3) Uani 1 1 d . . . . .
H45 H 0.178049 0.021349 0.281634 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3677(12) 0.0183(11) 0.2201(7) 0.033(3) Uani 1 1 d . . . . .
C47 C 0.3580(14) -0.0652(11) 0.2672(9) 0.040(3) Uani 1 1 d . . . . .
H47 H 0.369173 -0.041729 0.317937 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3317(14) -0.1833(12) 0.2399(9) 0.044(4) Uani 1 1 d . . . . .
H48 H 0.323975 -0.239466 0.271969 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3177(16) -0.2163(13) 0.1689(10) 0.052(4) Uani 1 1 d . . . . .
H49 H 0.299494 -0.296308 0.150966 0.062 Uiso 1 1 calc R U . . .
C50 C 0.329(2) -0.1363(15) 0.1209(11) 0.068(5) Uani 1 1 d . . . . .
H50 H 0.322230 -0.160023 0.070861 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3509(18) -0.0210(13) 0.1474(9) 0.052(4) Uani 1 1 d . . . . .
H51 H 0.354437 0.033118 0.114000 0.063 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
Ce1 C21 2.624(13) . ?
Ce1 C2 2.808(14) . ?
Ce1 C1 2.817(14) . ?
Ce1 C15 2.818(13) . ?
Ce1 C3 2.824(12) . ?
Ce1 C14 2.826(13) . ?
Ce1 C5 2.827(14) . ?
Ce1 C4 2.834(13) . ?
Ce1 C11 2.869(14) . ?
Ce1 C13 2.879(12) . ?
Ce1 C12 2.881(13) . ?
Ce1 S1 2.883(3) . ?
S1 P1 2.034(4) . ?
P1 C21 1.694(13) . ?
P1 C28 1.837(13) . ?
P1 C22 1.846(12) . ?
P2 C21 1.667(12) . ?
P2 C34 1.821(13) . ?
P2 C46 1.822(13) . ?
P2 C40 1.842(13) . ?
C1 C5 1.406(19) . ?
C1 C2 1.41(2) . ?
C1 C6 1.522(19) . ?
C1S C2S 1.55(9) 2 ?
C1S C2S 1.57(9) . ?
C2 C3 1.404(18) . ?
C2 C7 1.52(2) . ?
C2S C3S 1.36(6) . ?
C3 C4 1.413(19) . ?
C3 C8 1.488(19) . ?
C3S C4S 1.66(6) . ?
C4 C5 1.418(19) . ?
C4 C9 1.500(18) . ?
C4S C5S 1.54(9) . ?
C5 C10 1.50(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.41(2) . ?
C11 C12 1.44(2) . ?
C11 C16 1.51(2) . ?
C12 C13 1.42(2) . ?
C12 C17 1.48(2) . ?
C13 C14 1.41(2) . ?
C13 C18 1.51(2) . ?
C14 C15 1.419(19) . ?
C14 C19 1.53(2) . ?
C15 C20 1.48(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.369(19) . ?
C22 C27 1.371(19) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(18) . ?
C28 C29 1.391(18) . ?
C29 C30 1.40(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.43(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.33(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(19) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.388(18) . ?
C34 C39 1.405(18) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.366(18) . ?
C40 C41 1.371(18) . ?
C41 C42 1.375(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.37(2) . ?
C46 C47 1.404(19) . ?
C47 C48 1.408(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.33(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Ce1 C2 116.8(4) . . ?
C21 Ce1 C1 139.7(4) . . ?
C2 Ce1 C1 29.1(4) . . ?
C21 Ce1 C15 124.4(4) . . ?
C2 Ce1 C15 105.9(4) . . ?
C1 Ce1 C15 94.0(4) . . ?
C21 Ce1 C3 92.6(4) . . ?
C2 Ce1 C3 28.9(4) . . ?
C1 Ce1 C3 47.6(4) . . ?
C15 Ce1 C3 134.7(4) . . ?
C21 Ce1 C14 96.2(4) . . ?
C2 Ce1 C14 131.9(4) . . ?
C1 Ce1 C14 123.0(4) . . ?
C15 Ce1 C14 29.1(4) . . ?
C3 Ce1 C14 158.3(4) . . ?
C21 Ce1 C5 123.2(4) . . ?
C2 Ce1 C5 48.0(4) . . ?
C1 Ce1 C5 28.9(4) . . ?
C15 Ce1 C5 111.6(4) . . ?
C3 Ce1 C5 47.8(4) . . ?
C14 Ce1 C5 136.6(4) . . ?
C21 Ce1 C4 95.8(3) . . ?
C2 Ce1 C4 47.7(4) . . ?
C1 Ce1 C4 47.5(4) . . ?
C15 Ce1 C4 139.8(4) . . ?
C3 Ce1 C4 28.9(4) . . ?
C14 Ce1 C4 165.1(4) . . ?
C5 Ce1 C4 29.0(4) . . ?
C21 Ce1 C11 137.5(4) . . ?
C2 Ce1 C11 105.1(4) . . ?
C1 Ce1 C11 82.1(4) . . ?
C15 Ce1 C11 28.7(4) . . ?
C3 Ce1 C11 129.6(4) . . ?
C14 Ce1 C11 47.0(4) . . ?
C5 Ce1 C11 89.6(4) . . ?
C4 Ce1 C11 118.3(4) . . ?
C21 Ce1 C13 90.7(4) . . ?
C2 Ce1 C13 151.4(4) . . ?
C1 Ce1 C13 127.9(4) . . ?
C15 Ce1 C13 47.6(4) . . ?
C3 Ce1 C13 171.2(4) . . ?
C14 Ce1 C13 28.6(4) . . ?
C5 Ce1 C13 124.0(4) . . ?
C4 Ce1 C13 142.5(4) . . ?
C11 Ce1 C13 46.9(4) . . ?
C21 Ce1 C12 113.2(4) . . ?
C2 Ce1 C12 129.0(4) . . ?
C1 Ce1 C12 101.3(4) . . ?
C15 Ce1 C12 48.0(4) . . ?
C3 Ce1 C12 143.8(4) . . ?
C14 Ce1 C12 47.4(4) . . ?
C5 Ce1 C12 96.0(4) . . ?
C4 Ce1 C12 119.0(4) . . ?
C11 Ce1 C12 28.9(4) . . ?
C13 Ce1 C12 28.5(4) . . ?
C21 Ce1 S1 67.3(3) . . ?
C2 Ce1 S1 80.2(3) . . ?
C1 Ce1 S1 106.3(3) . . ?
C15 Ce1 S1 88.0(3) . . ?
C3 Ce1 S1 83.2(3) . . ?
C14 Ce1 S1 81.9(3) . . ?
C5 Ce1 S1 127.3(3) . . ?
C4 Ce1 S1 111.0(3) . . ?
C11 Ce1 S1 116.3(3) . . ?
C13 Ce1 S1 105.6(3) . . ?
C12 Ce1 S1 129.3(3) . . ?
P1 S1 Ce1 83.53(14) . . ?
C21 P1 C28 115.7(6) . . ?
C21 P1 C22 116.3(6) . . ?
C28 P1 C22 99.6(6) . . ?
C21 P1 S1 110.0(5) . . ?
C28 P1 S1 107.4(4) . . ?
C22 P1 S1 106.9(4) . . ?
C21 P1 Ce1 51.0(4) . . ?
C28 P1 Ce1 134.1(4) . . ?
C22 P1 Ce1 126.1(4) . . ?
S1 P1 Ce1 59.18(12) . . ?
C21 P2 C34 109.5(6) . . ?
C21 P2 C46 117.3(6) . . ?
C34 P2 C46 103.7(6) . . ?
C21 P2 C40 117.6(6) . . ?
C34 P2 C40 102.8(6) . . ?
C46 P2 C40 104.2(6) . . ?
C5 C1 C2 108.6(12) . . ?
C5 C1 C6 126.7(15) . . ?
C2 C1 C6 122.3(14) . . ?
C5 C1 Ce1 76.0(8) . . ?
C2 C1 Ce1 75.1(8) . . ?
C6 C1 Ce1 128.9(10) . . ?
C2S C1S C2S 102(6) 2 . ?
C3 C2 C1 107.7(12) . . ?
C3 C2 C7 127.3(15) . . ?
C1 C2 C7 124.6(14) . . ?
C3 C2 Ce1 76.2(8) . . ?
C1 C2 Ce1 75.8(8) . . ?
C7 C2 Ce1 120.2(9) . . ?
C2 C3 C4 108.3(12) . . ?
C2 C3 C8 124.5(13) . . ?
C4 C3 C8 126.9(13) . . ?
C2 C3 Ce1 74.9(8) . . ?
C4 C3 Ce1 75.9(7) . . ?
C8 C3 Ce1 120.1(8) . . ?
C2S C3S C4S 113(4) . . ?
C3 C4 C5 107.9(12) . . ?
C3 C4 C9 125.6(13) . . ?
C5 C4 C9 126.1(13) . . ?
C3 C4 Ce1 75.1(7) . . ?
C5 C4 Ce1 75.2(8) . . ?
C9 C4 Ce1 121.1(8) . . ?
C5S C4S C3S 110(5) . . ?
C1 C5 C4 107.5(12) . . ?
C1 C5 C10 127.0(14) . . ?
C4 C5 C10 125.0(14) . . ?
C1 C5 Ce1 75.2(8) . . ?
C4 C5 Ce1 75.8(8) . . ?
C10 C5 Ce1 121.2(10) . . ?
C2S C5S C4S 127(7) 2 . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 109.1(13) . . ?
C15 C11 C16 125.6(14) . . ?
C12 C11 C16 123.9(14) . . ?
C15 C11 Ce1 73.7(8) . . ?
C12 C11 Ce1 76.0(8) . . ?
C16 C11 Ce1 127.3(10) . . ?
C13 C12 C11 106.5(13) . . ?
C13 C12 C17 129.8(15) . . ?
C11 C12 C17 122.6(15) . . ?
C13 C12 Ce1 75.7(7) . . ?
C11 C12 Ce1 75.0(8) . . ?
C17 C12 Ce1 124.4(10) . . ?
C14 C13 C12 108.6(12) . . ?
C14 C13 C18 125.5(15) . . ?
C12 C13 C18 125.8(15) . . ?
C14 C13 Ce1 73.6(7) . . ?
C12 C13 Ce1 75.9(7) . . ?
C18 C13 Ce1 120.3(8) . . ?
C13 C14 C15 108.8(12) . . ?
C13 C14 C19 125.9(14) . . ?
C15 C14 C19 124.8(14) . . ?
C13 C14 Ce1 77.8(7) . . ?
C15 C14 Ce1 75.1(7) . . ?
C19 C14 Ce1 119.9(10) . . ?
C11 C15 C14 106.9(12) . . ?
C11 C15 C20 127.2(14) . . ?
C14 C15 C20 125.8(15) . . ?
C11 C15 Ce1 77.6(8) . . ?
C14 C15 Ce1 75.7(7) . . ?
C20 C15 Ce1 114.9(10) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 P1 128.6(8) . . ?
P2 C21 Ce1 132.3(7) . . ?
P1 C21 Ce1 98.9(5) . . ?
C23 C22 C27 120.5(12) . . ?
C23 C22 P1 119.1(10) . . ?
C27 C22 P1 120.5(10) . . ?
C22 C23 C24 120.2(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.9(16) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.7(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.9(17) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 118.8(15) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C33 C28 C29 117.9(12) . . ?
C33 C28 P1 119.0(10) . . ?
C29 C28 P1 123.0(10) . . ?
C28 C29 C30 120.5(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.1(14) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.4(14) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.3(14) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 121.7(13) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C35 C34 C39 118.7(13) . . ?
C35 C34 P2 120.9(10) . . ?
C39 C34 P2 120.5(10) . . ?
C36 C35 C34 120.8(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.7(14) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.5(14) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.6(14) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 119.6(13) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C45 C40 C41 120.4(12) . . ?
C45 C40 P2 122.4(11) . . ?
C41 C40 P2 116.9(10) . . ?
C40 C41 C42 120.9(13) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 119.6(14) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 118.8(13) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 120.1(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.2(13) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C51 C46 C47 117.0(13) . . ?
C51 C46 P2 121.2(10) . . ?
C47 C46 P2 121.2(10) . . ?
C46 C47 C48 120.5(14) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.0(14) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 121.3(14) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.6(16) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C46 C51 C50 122.6(16) . . ?
C46 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?

_refine_diff_density_max         5.291
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2394687'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H55 Ce P2 S, C4 H10 O'
_chemical_formula_sum            'C55 H65 Ce O P2 S'
_chemical_formula_weight         976.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.6645(5)
_cell_length_b                   13.3611(4)
_cell_length_c                   19.5603(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.2684(10)
_cell_angle_gamma                90
_cell_volume                     4838.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            126997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11103
_reflns_number_total             13528
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.0776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51)
2.c Idealised Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.26680(2) 0.81939(2) 0.77411(2) 0.01990(4) Uani 1 1 d . . . . .
S1 S 0.22369(3) 0.84648(4) 0.90903(3) 0.02540(12) Uani 1 1 d . . . . .
P1 P 0.22979(3) 0.99425(4) 0.88677(3) 0.02075(12) Uani 1 1 d . . . . .
P2 P 0.29664(3) 1.11127(4) 0.77727(3) 0.02031(11) Uani 1 1 d . . . . .
C1 C 0.40066(13) 0.77798(18) 0.85341(13) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.41804(12) 0.79742(18) 0.78643(13) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.39103(13) 0.71665(18) 0.74343(14) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.35867(13) 0.64675(18) 0.78439(14) 0.0288(5) Uani 1 1 d . . . . .
C5 C 0.36358(13) 0.68556(19) 0.85221(13) 0.0279(5) Uani 1 1 d . . . . .
C6 C 0.42507(15) 0.8388(2) 0.91647(14) 0.0378(6) Uani 1 1 d . . . . .
H6A H 0.402379 0.904992 0.912021 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.477702 0.846239 0.921440 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.411074 0.804832 0.957175 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.46567(14) 0.8813(2) 0.76738(15) 0.0345(6) Uani 1 1 d . . . . .
H7A H 0.454658 0.895793 0.718052 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.516438 0.861549 0.777732 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.456879 0.941285 0.793975 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.40330(17) 0.7028(2) 0.66964(15) 0.0416(7) Uani 1 1 d . . . . .
H8A H 0.359528 0.675432 0.643287 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.443590 0.656387 0.667348 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.414802 0.767517 0.650124 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.33961(17) 0.5405(2) 0.76473(17) 0.0412(7) Uani 1 1 d . . . . .
H9A H 0.296144 0.520798 0.784699 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.379723 0.496406 0.782234 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.330522 0.535029 0.714416 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.34156(17) 0.6321(2) 0.91404(15) 0.0412(7) Uani 1 1 d . . . . .
H10A H 0.327343 0.681380 0.946934 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.382295 0.592555 0.936047 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.300708 0.587731 0.899378 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.13689(13) 0.85458(19) 0.68389(13) 0.0287(5) Uani 1 1 d . . . . .
C12 C 0.17763(14) 0.7909(2) 0.64544(14) 0.0317(6) Uani 1 1 d . . . . .
C13 C 0.18236(13) 0.69544(19) 0.67763(14) 0.0295(5) Uani 1 1 d . . . . .
C14 C 0.14593(13) 0.70100(19) 0.73693(14) 0.0287(5) Uani 1 1 d . . . . .
C15 C 0.11667(12) 0.79886(19) 0.74009(13) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.11156(16) 0.9584(2) 0.66326(15) 0.0381(6) Uani 1 1 d . . . . .
H16A H 0.145161 1.007593 0.686489 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.063283 0.969210 0.676598 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.109713 0.965937 0.613229 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.20076(17) 0.8123(2) 0.57639(14) 0.0427(7) Uani 1 1 d . . . . .
H17A H 0.197936 0.884496 0.567509 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.168899 0.776991 0.540642 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.250591 0.789554 0.575823 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.20514(17) 0.6024(2) 0.64313(17) 0.0435(7) Uani 1 1 d . . . . .
H18A H 0.252252 0.613507 0.627283 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.169330 0.586263 0.603596 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.208694 0.546719 0.675994 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.13657(16) 0.6167(2) 0.78615(16) 0.0402(7) Uani 1 1 d . . . . .
H19A H 0.177070 0.569847 0.786741 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.091218 0.581487 0.771179 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.135342 0.643767 0.832538 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.06473(14) 0.8314(2) 0.78865(15) 0.0355(6) Uani 1 1 d . . . . .
H20A H 0.085726 0.817678 0.836214 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.019327 0.794363 0.778298 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.055322 0.903257 0.783063 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.26382(12) 1.00805(16) 0.81071(11) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.14005(13) 1.04724(19) 0.88904(14) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.10885(16) 1.0474(2) 0.94993(17) 0.0431(7) Uani 1 1 d . . . . .
H23 H 0.134260 1.020085 0.990831 0.052 Uiso 1 1 calc R . . . .
C24 C 0.04031(19) 1.0878(3) 0.9507(2) 0.0574(10) Uani 1 1 d . . . . .
H24 H 0.018828 1.087538 0.992249 0.069 Uiso 1 1 calc R . . . .
C25 C 0.00319(17) 1.1285(3) 0.8915(2) 0.0585(10) Uani 1 1 d . . . . .
H25 H -0.043499 1.156359 0.892478 0.070 Uiso 1 1 calc R . . . .
C26 C 0.03384(17) 1.1284(2) 0.8317(2) 0.0516(9) Uani 1 1 d . . . . .
H26 H 0.008389 1.156486 0.791077 0.062 Uiso 1 1 calc R . . . .
C27 C 0.10209(15) 1.0875(2) 0.83000(16) 0.0366(6) Uani 1 1 d . . . . .
H27 H 0.122820 1.087226 0.788071 0.044 Uiso 1 1 calc R . . . .
C28 C 0.27932(13) 1.05509(18) 0.96259(12) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.32357(14) 1.0016(2) 1.01235(13) 0.0290(5) Uani 1 1 d . . . . .
H29 H 0.326668 0.930863 1.008788 0.035 Uiso 1 1 calc R . . . .
C30 C 0.36341(16) 1.0510(2) 1.06741(14) 0.0358(6) Uani 1 1 d . . . . .
H30 H 0.393642 1.013752 1.100940 0.043 Uiso 1 1 calc R . . . .
C31 C 0.35918(16) 1.1534(2) 1.07344(14) 0.0371(6) Uani 1 1 d . . . . .
H31 H 0.386710 1.186807 1.110811 0.045 Uiso 1 1 calc R . . . .
C32 C 0.31475(15) 1.2075(2) 1.02494(14) 0.0335(6) Uani 1 1 d . . . . .
H32 H 0.311605 1.278180 1.029168 0.040 Uiso 1 1 calc R . . . .
C33 C 0.27473(14) 1.15903(19) 0.97009(13) 0.0287(5) Uani 1 1 d . . . . .
H33 H 0.243910 1.196720 0.937303 0.034 Uiso 1 1 calc R . . . .
C34 C 0.34675(13) 1.07724(17) 0.70649(12) 0.0230(5) Uani 1 1 d . . . . .
C35 C 0.41171(13) 1.12423(19) 0.69786(13) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.430959 1.173622 0.729989 0.033 Uiso 1 1 calc R . . . .
C36 C 0.44856(14) 1.0996(2) 0.64281(14) 0.0329(6) Uani 1 1 d . . . . .
H36 H 0.493099 1.131425 0.637764 0.039 Uiso 1 1 calc R . . . .
C37 C 0.42045(15) 1.0289(2) 0.59547(14) 0.0356(6) Uani 1 1 d . . . . .
H37 H 0.445449 1.012504 0.557578 0.043 Uiso 1 1 calc R . . . .
C38 C 0.35554(15) 0.9815(2) 0.60309(14) 0.0352(6) Uani 1 1 d . . . . .
H38 H 0.336272 0.933079 0.570228 0.042 Uiso 1 1 calc R . . . .
C39 C 0.31860(14) 1.00474(18) 0.65877(12) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.274659 0.971609 0.664261 0.032 Uiso 1 1 calc R . . . .
C40 C 0.36154(12) 1.18189(17) 0.83569(12) 0.0229(4) Uani 1 1 d . . . . .
C41 C 0.40934(13) 1.12605(19) 0.88103(12) 0.0264(5) Uani 1 1 d . . . . .
H41 H 0.408101 1.055044 0.878637 0.032 Uiso 1 1 calc R . . . .
C42 C 0.45860(14) 1.1727(2) 0.92950(13) 0.0321(6) Uani 1 1 d . . . . .
H42 H 0.491240 1.133795 0.959831 0.038 Uiso 1 1 calc R . . . .
C43 C 0.46041(15) 1.2758(2) 0.93389(15) 0.0372(6) Uani 1 1 d . . . . .
H43 H 0.493178 1.307790 0.968184 0.045 Uiso 1 1 calc R . . . .
C44 C 0.41466(17) 1.3322(2) 0.88849(16) 0.0416(7) Uani 1 1 d . . . . .
H44 H 0.416820 1.403180 0.890780 0.050 Uiso 1 1 calc R . . . .
C45 C 0.36516(16) 1.2858(2) 0.83915(15) 0.0350(6) Uani 1 1 d . . . . .
H45 H 0.333856 1.325214 0.807857 0.042 Uiso 1 1 calc R . . . .
C46 C 0.23374(13) 1.20693(17) 0.73814(12) 0.0241(5) Uani 1 1 d . . . . .
C47 C 0.19508(16) 1.2657(2) 0.77981(15) 0.0349(6) Uani 1 1 d . . . . .
H47 H 0.203718 1.258416 0.828466 0.042 Uiso 1 1 calc R . . . .
C48 C 0.14450(16) 1.3342(2) 0.75136(16) 0.0383(6) Uani 1 1 d . . . . .
H48 H 0.118513 1.373274 0.780517 0.046 Uiso 1 1 calc R . . . .
C49 C 0.13158(16) 1.3463(2) 0.68133(17) 0.0411(7) Uani 1 1 d . . . . .
H49 H 0.097108 1.393971 0.661895 0.049 Uiso 1 1 calc R . . . .
C50 C 0.16886(18) 1.2889(3) 0.63939(17) 0.0522(9) Uani 1 1 d . . . . .
H50 H 0.159745 1.296706 0.590791 0.063 Uiso 1 1 calc R . . . .
C51 C 0.21980(16) 1.2195(2) 0.66753(15) 0.0398(7) Uani 1 1 d . . . . .
H51 H 0.245271 1.180458 0.637974 0.048 Uiso 1 1 calc R . . . .
O1S O 0.08282(15) 1.1082(2) 0.50433(13) 0.0631(7) Uani 1 1 d . . . . .
C1S C -0.0151(3) 1.1474(5) 0.5659(3) 0.1056(19) Uani 1 1 d . . . . .
H1SA H -0.067227 1.135776 0.556490 0.158 Uiso 1 1 calc R . . . .
H1SB H -0.006109 1.210647 0.590917 0.158 Uiso 1 1 calc R . . . .
H1SC H 0.007516 1.092387 0.593979 0.158 Uiso 1 1 calc R . . . .
C2S C 0.0146(3) 1.1523(4) 0.5031(3) 0.0888(15) Uani 1 1 d . . . . .
H2SA H -0.019047 1.119087 0.466909 0.107 Uiso 1 1 calc R . . . .
H2SB H 0.018193 1.223450 0.489894 0.107 Uiso 1 1 calc R . . . .
C3S C 0.1156(3) 1.1203(4) 0.4453(3) 0.0892(16) Uani 1 1 d . . . . .
H3SA H 0.123002 1.192502 0.437386 0.107 Uiso 1 1 calc R . . . .
H3SB H 0.083343 1.093796 0.405298 0.107 Uiso 1 1 calc R . . . .
C4S C 0.1853(2) 1.0685(3) 0.4503(2) 0.0718(12) Uani 1 1 d . . . . .
H4SA H 0.197605 1.055117 0.403906 0.108 Uiso 1 1 calc R . . . .
H4SB H 0.182234 1.005057 0.474939 0.108 Uiso 1 1 calc R . . . .
H4SC H 0.222808 1.110618 0.475413 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 S1 2.8775(6) . ?
Ce1 C1 2.824(2) . ?
Ce1 C2 2.818(2) . ?
Ce1 C3 2.824(2) . ?
Ce1 C4 2.866(2) . ?
Ce1 C5 2.845(2) . ?
Ce1 C11 2.852(2) . ?
Ce1 C12 2.862(3) . ?
Ce1 C13 2.835(2) . ?
Ce1 C14 2.776(2) . ?
Ce1 C15 2.810(2) . ?
Ce1 C21 2.623(2) . ?
S1 P1 2.0282(8) . ?
P1 C21 1.700(2) . ?
P1 C22 1.824(3) . ?
P1 C28 1.835(2) . ?
P2 C21 1.675(2) . ?
P2 C34 1.824(2) . ?
P2 C40 1.820(2) . ?
P2 C46 1.836(2) . ?
C1 C2 1.413(4) . ?
C1 C5 1.414(4) . ?
C1 C6 1.499(4) . ?
C2 C3 1.421(4) . ?
C2 C7 1.507(3) . ?
C3 C4 1.415(4) . ?
C3 C8 1.501(4) . ?
C4 C5 1.416(4) . ?
C4 C9 1.501(4) . ?
C5 C10 1.506(4) . ?
C11 C12 1.419(4) . ?
C11 C15 1.418(4) . ?
C11 C16 1.504(4) . ?
C12 C13 1.420(4) . ?
C12 C17 1.497(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.501(4) . ?
C14 C15 1.421(4) . ?
C14 C19 1.507(4) . ?
C15 C20 1.505(4) . ?
C22 C23 1.390(4) . ?
C22 C27 1.385(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.366(5) . ?
C26 C27 1.391(4) . ?
C28 C29 1.392(3) . ?
C28 C33 1.400(3) . ?
C29 C30 1.395(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.388(4) . ?
C34 C35 1.394(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.389(4) . ?
C36 C37 1.379(4) . ?
C37 C38 1.392(4) . ?
C38 C39 1.396(4) . ?
C40 C41 1.392(3) . ?
C40 C45 1.391(3) . ?
C41 C42 1.383(3) . ?
C42 C43 1.380(4) . ?
C43 C44 1.376(4) . ?
C44 C45 1.394(4) . ?
C46 C47 1.396(4) . ?
C46 C51 1.383(4) . ?
C47 C48 1.381(4) . ?
C48 C49 1.370(4) . ?
C49 C50 1.374(4) . ?
C50 C51 1.391(4) . ?
O1S C2S 1.400(5) . ?
O1S C3S 1.383(5) . ?
C1S C2S 1.412(6) . ?
C3S C4S 1.467(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ce1 S1 81.46(5) . . ?
C1 Ce1 C4 47.46(7) . . ?
C1 Ce1 C5 28.89(7) . . ?
C1 Ce1 C11 175.00(8) . . ?
C1 Ce1 C12 146.38(8) . . ?
C1 Ce1 C13 129.05(7) . . ?
C2 Ce1 S1 109.15(5) . . ?
C2 Ce1 C1 29.01(7) . . ?
C2 Ce1 C3 29.18(7) . . ?
C2 Ce1 C4 47.64(7) . . ?
C2 Ce1 C5 47.75(7) . . ?
C2 Ce1 C11 146.54(8) . . ?
C2 Ce1 C12 121.75(8) . . ?
C2 Ce1 C13 117.56(7) . . ?
C3 Ce1 S1 126.05(5) . . ?
C3 Ce1 C1 47.79(7) . . ?
C3 Ce1 C4 28.78(7) . . ?
C3 Ce1 C5 47.62(7) . . ?
C3 Ce1 C11 127.26(8) . . ?
C3 Ce1 C12 98.64(8) . . ?
C3 Ce1 C13 88.67(7) . . ?
C4 Ce1 S1 105.73(6) . . ?
C5 Ce1 S1 79.56(5) . . ?
C5 Ce1 C4 28.72(7) . . ?
C5 Ce1 C11 150.25(7) . . ?
C5 Ce1 C12 130.36(8) . . ?
C11 Ce1 S1 103.43(6) . . ?
C11 Ce1 C4 129.08(8) . . ?
C11 Ce1 C12 28.76(8) . . ?
C12 Ce1 S1 128.63(6) . . ?
C12 Ce1 C4 103.34(8) . . ?
C13 Ce1 S1 119.19(6) . . ?
C13 Ce1 C4 81.59(8) . . ?
C13 Ce1 C5 104.60(8) . . ?
C13 Ce1 C11 47.68(7) . . ?
C13 Ce1 C12 28.86(8) . . ?
C14 Ce1 S1 89.98(6) . . ?
C14 Ce1 C1 131.72(7) . . ?
C14 Ce1 C2 137.32(7) . . ?
C14 Ce1 C3 109.23(8) . . ?
C14 Ce1 C4 91.09(7) . . ?
C14 Ce1 C5 102.84(8) . . ?
C14 Ce1 C11 48.13(7) . . ?
C14 Ce1 C12 47.99(8) . . ?
C14 Ce1 C13 29.27(8) . . ?
C14 Ce1 C15 29.47(7) . . ?
C15 Ce1 S1 80.99(5) . . ?
C15 Ce1 C1 153.81(8) . . ?
C15 Ce1 C2 165.49(7) . . ?
C15 Ce1 C3 136.32(7) . . ?
C15 Ce1 C4 120.52(7) . . ?
C15 Ce1 C5 127.74(7) . . ?
C15 Ce1 C11 28.99(7) . . ?
C15 Ce1 C12 47.72(8) . . ?
C15 Ce1 C13 48.06(7) . . ?
C21 Ce1 S1 67.09(5) . . ?
C21 Ce1 C1 94.95(7) . . ?
C21 Ce1 C2 97.61(7) . . ?
C21 Ce1 C3 124.86(7) . . ?
C21 Ce1 C4 141.95(7) . . ?
C21 Ce1 C5 119.43(7) . . ?
C21 Ce1 C11 87.98(7) . . ?
C21 Ce1 C12 109.75(7) . . ?
C21 Ce1 C13 135.56(7) . . ?
C21 Ce1 C14 125.07(7) . . ?
C21 Ce1 C15 95.94(7) . . ?
P1 S1 Ce1 84.02(3) . . ?
S1 P1 Ce1 58.87(2) . . ?
C21 P1 Ce1 50.78(8) . . ?
C21 P1 S1 109.31(8) . . ?
C21 P1 C22 115.17(12) . . ?
C21 P1 C28 116.96(11) . . ?
C22 P1 Ce1 123.66(9) . . ?
C22 P1 S1 107.21(9) . . ?
C22 P1 C28 100.29(11) . . ?
C28 P1 Ce1 135.82(8) . . ?
C28 P1 S1 107.09(8) . . ?
C21 P2 C34 109.82(11) . . ?
C21 P2 C40 115.39(11) . . ?
C21 P2 C46 119.33(11) . . ?
C34 P2 C46 102.68(11) . . ?
C40 P2 C34 103.97(11) . . ?
C40 P2 C46 103.92(11) . . ?
C2 C1 Ce1 75.26(13) . . ?
C2 C1 C5 108.3(2) . . ?
C2 C1 C6 125.6(2) . . ?
C5 C1 Ce1 76.40(14) . . ?
C5 C1 C6 125.7(2) . . ?
C6 C1 Ce1 120.10(16) . . ?
C1 C2 Ce1 75.72(13) . . ?
C1 C2 C3 107.7(2) . . ?
C1 C2 C7 125.3(2) . . ?
C3 C2 Ce1 75.64(14) . . ?
C3 C2 C7 126.5(2) . . ?
C7 C2 Ce1 121.15(16) . . ?
C2 C3 Ce1 75.19(13) . . ?
C2 C3 C8 125.2(2) . . ?
C4 C3 Ce1 77.27(14) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 C8 126.2(2) . . ?
C8 C3 Ce1 119.58(18) . . ?
C3 C4 Ce1 73.95(14) . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 C9 125.7(2) . . ?
C5 C4 Ce1 74.83(14) . . ?
C5 C4 C9 124.8(2) . . ?
C9 C4 Ce1 128.51(18) . . ?
C1 C5 Ce1 74.71(13) . . ?
C1 C5 C4 108.0(2) . . ?
C1 C5 C10 125.7(3) . . ?
C4 C5 Ce1 76.45(14) . . ?
C4 C5 C10 125.9(2) . . ?
C10 C5 Ce1 120.66(17) . . ?
C12 C11 Ce1 76.02(14) . . ?
C12 C11 C16 125.6(3) . . ?
C15 C11 Ce1 73.89(13) . . ?
C15 C11 C12 108.0(2) . . ?
C15 C11 C16 125.9(2) . . ?
C16 C11 Ce1 122.15(17) . . ?
C11 C12 Ce1 75.22(14) . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 C17 126.8(3) . . ?
C13 C12 Ce1 74.51(14) . . ?
C13 C12 C17 124.3(3) . . ?
C17 C12 Ce1 124.47(18) . . ?
C12 C13 Ce1 76.63(14) . . ?
C12 C13 C18 123.3(3) . . ?
C14 C13 Ce1 73.06(14) . . ?
C14 C13 C12 107.8(2) . . ?
C14 C13 C18 127.1(3) . . ?
C18 C13 Ce1 128.16(18) . . ?
C13 C14 Ce1 77.66(14) . . ?
C13 C14 C15 108.1(2) . . ?
C13 C14 C19 126.1(2) . . ?
C15 C14 Ce1 76.61(13) . . ?
C15 C14 C19 125.7(2) . . ?
C19 C14 Ce1 114.51(17) . . ?
C11 C15 Ce1 77.12(14) . . ?
C11 C15 C14 107.9(2) . . ?
C11 C15 C20 126.4(2) . . ?
C14 C15 Ce1 73.92(13) . . ?
C14 C15 C20 125.1(2) . . ?
C20 C15 Ce1 121.67(16) . . ?
P1 C21 Ce1 99.08(10) . . ?
P2 C21 Ce1 131.54(12) . . ?
P2 C21 P1 128.80(14) . . ?
C23 C22 P1 120.5(2) . . ?
C27 C22 P1 120.3(2) . . ?
C27 C22 C23 119.2(3) . . ?
C22 C23 C24 119.7(3) . . ?
C25 C24 C23 120.5(3) . . ?
C26 C25 C24 119.8(3) . . ?
C25 C26 C27 120.3(3) . . ?
C22 C27 C26 120.4(3) . . ?
C29 C28 P1 122.11(19) . . ?
C29 C28 C33 118.4(2) . . ?
C33 C28 P1 119.51(19) . . ?
C28 C29 C30 120.5(2) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C33 120.2(3) . . ?
C32 C33 C28 120.7(2) . . ?
C35 C34 P2 121.13(18) . . ?
C35 C34 C39 119.3(2) . . ?
C39 C34 P2 119.55(18) . . ?
C36 C35 C34 120.7(2) . . ?
C37 C36 C35 120.0(2) . . ?
C36 C37 C38 120.1(2) . . ?
C37 C38 C39 120.3(3) . . ?
C38 C39 C34 119.6(2) . . ?
C41 C40 P2 116.35(18) . . ?
C45 C40 P2 124.90(19) . . ?
C45 C40 C41 118.7(2) . . ?
C42 C41 C40 120.8(2) . . ?
C43 C42 C41 120.1(3) . . ?
C44 C43 C42 119.9(3) . . ?
C43 C44 C45 120.4(3) . . ?
C40 C45 C44 120.1(3) . . ?
C47 C46 P2 119.91(19) . . ?
C51 C46 P2 122.1(2) . . ?
C51 C46 C47 117.9(2) . . ?
C48 C47 C46 121.0(3) . . ?
C49 C48 C47 120.4(3) . . ?
C48 C49 C50 119.5(3) . . ?
C49 C50 C51 120.5(3) . . ?
C46 C51 C50 120.6(3) . . ?
C3S O1S C2S 115.7(3) . . ?
O1S C2S C1S 114.9(4) . . ?
O1S C3S C4S 111.8(4) . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2362375'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H52 Ce O2 P S, 0.5(C7 H8)'
_chemical_formula_sum            'C49.50 H56 Ce O2 P S'
_chemical_formula_weight         886.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2451(4)
_cell_length_b                   12.2641(5)
_cell_length_c                   18.6768(7)
_cell_angle_alpha                98.6100(10)
_cell_angle_beta                 92.8490(10)
_cell_angle_gamma                113.2370(10)
_cell_volume                     2116.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.6469
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8252
_reflns_number_total             10114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0015P)²+3.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1S(0.5) H2S(0.5) H2SA(0.5) C3S(0.5) H3S(0.5) H4S(0.5) H4SA(0.5)
 H4SB(0.5) H4SC(0.5) C5S(0.5) H5S(0.5)
3.a Riding coordinates:
 C2S(H2S,H2SA), C3S(H3S), C4S(H4S), C4S(H4SA,H4SB,H4SC)
3.b Aromatic/amide H refined with riding coordinates:
 C5S(H5S), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   calc
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.46407(2) 0.81664(2) 0.22102(2) 0.02549(5) Uani 1 1 d . . . . .
S1 S 0.20550(7) 0.62321(6) 0.27932(4) 0.02735(16) Uani 1 1 d . . . . .
P1 P 0.32820(7) 0.45666(6) 0.21007(4) 0.02320(15) Uani 1 1 d . . . . .
O1 O 0.2660(2) 0.75845(17) 0.29646(11) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.0595(2) 0.56967(19) 0.24348(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.2837(3) 0.7503(2) 0.08873(15) 0.0268(6) Uani 1 1 d . . . . .
C1S C 1.0363(8) 0.9716(7) 0.4877(6) 0.068(3) Uani 0.5 1 d . . P . .
C2 C 0.4229(3) 0.8107(3) 0.06972(15) 0.0288(6) Uani 1 1 d . . . . .
C2S C 1.0270(5) 0.9834(5) 0.5588(3) 0.0771(15) Uani 1 1 d . . . . .
H2S H 1.066856 0.944995 0.589585 0.093 Uiso 0.5 1 d R . P A 1
H2SA H 1.027246 0.998295 0.610645 0.093 Uiso 0.5 1 d R . P B 2
C3 C 0.4739(3) 0.9350(3) 0.10233(16) 0.0317(7) Uani 1 1 d . . . . .
C3S C 0.9561(12) 1.0565(11) 0.5861(7) 0.091(3) Uani 0.5 1 d . . P . .
H3S H 0.954761 1.071588 0.637438 0.109 Uiso 0.5 1 d R . P . .
C4 C 0.3657(3) 0.9498(3) 0.14132(16) 0.0346(7) Uani 1 1 d . . . . .
C4S C 0.8933(7) 1.1020(6) 0.5484(6) 0.136(3) Uani 1 1 d . . . . .
H4S H 0.838795 1.142479 0.571426 0.164 Uiso 0.5 1 d R . P C 1
H4SA H 0.851045 1.130899 0.512686 0.205 Uiso 0.5 1 d R . P D 2
H4SB H 0.820205 1.053269 0.574286 0.205 Uiso 0.5 1 d R . P D 2
H4SC H 0.962645 1.169469 0.582166 0.205 Uiso 0.5 1 d R . P D 2
C5 C 0.2484(3) 0.8359(3) 0.13299(16) 0.0316(7) Uani 1 1 d . . . . .
C5S C 0.9029(13) 1.0928(11) 0.4777(9) 0.102(5) Uani 0.5 1 d . . P . .
H5S H 0.865210 1.134800 0.449827 0.122 Uiso 0.5 1 calc R . P . .
C6 C 0.1839(3) 0.6202(3) 0.06202(17) 0.0380(7) Uani 1 1 d . . . . .
H6A H 0.239534 0.573369 0.046937 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.117895 0.614430 0.020385 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.129325 0.588197 0.101340 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.5004(4) 0.7612(3) 0.01660(17) 0.0403(8) Uani 1 1 d . . . . .
H7A H 0.597112 0.780516 0.039305 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.506378 0.797405 -0.027135 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.448256 0.673368 0.003024 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.6089(3) 1.0323(3) 0.08733(19) 0.0459(9) Uani 1 1 d . . . . .
H8A H 0.626966 1.108235 0.120190 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.598655 1.042651 0.036642 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.689208 1.009419 0.095375 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.3660(4) 1.0661(3) 0.1808(2) 0.0554(10) Uani 1 1 d . . . . .
H9A H 0.362725 1.063770 0.232890 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.282217 1.076780 0.161108 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.453344 1.133738 0.174050 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.1078(3) 0.8141(3) 0.16246(19) 0.0465(9) Uani 1 1 d . . . . .
H10A H 0.064016 0.730855 0.170825 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.043699 0.826926 0.127158 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.124105 0.870160 0.208568 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.6242(3) 0.9774(3) 0.34635(16) 0.0326(7) Uani 1 1 d . . . . .
C12 C 0.6999(3) 1.0311(3) 0.29013(16) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.7619(3) 0.9543(3) 0.25706(16) 0.0312(7) Uani 1 1 d . . . . .
C14 C 0.7267(3) 0.8549(3) 0.29372(16) 0.0297(6) Uani 1 1 d . . . . .
C15 C 0.6442(3) 0.8712(3) 0.34966(15) 0.0290(6) Uani 1 1 d . . . . .
C16 C 0.5449(4) 1.0304(3) 0.39682(19) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.524049 1.090639 0.375199 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.604193 1.068896 0.443877 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.455129 0.966019 0.404164 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.7286(4) 1.1572(3) 0.2781(2) 0.0501(9) Uani 1 1 d . . . . .
H17A H 0.775198 1.171043 0.233754 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.791214 1.216053 0.319978 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.637942 1.166274 0.272754 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.8623(3) 0.9784(3) 0.19969(18) 0.0456(8) Uani 1 1 d . . . . .
H18A H 0.823283 0.912107 0.157591 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.955717 0.984661 0.219727 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.873308 1.054281 0.184337 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.7786(3) 0.7561(3) 0.28066(19) 0.0434(8) Uani 1 1 d . . . . .
H19A H 0.698619 0.678103 0.279314 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.852932 0.769300 0.320129 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.818381 0.756429 0.234001 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.6051(4) 0.7956(3) 0.40788(18) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.569799 0.835305 0.447029 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.689663 0.786295 0.427707 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.530200 0.715983 0.386911 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.3280(3) 0.5939(2) 0.23588(15) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.1888(3) 0.5775(3) 0.36594(16) 0.0302(7) Uani 1 1 d . . . . .
C23 C 0.2562(3) 0.6573(3) 0.42996(17) 0.0343(7) Uani 1 1 d . . . . .
H23 H 0.309005 0.740455 0.429289 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2466(3) 0.6157(3) 0.49525(18) 0.0393(8) Uani 1 1 d . . . . .
H24 H 0.291985 0.671401 0.539274 0.047 Uiso 1 1 calc R . . . .
C25 C 0.1719(3) 0.4941(3) 0.49792(19) 0.0410(8) Uani 1 1 d . . . . .
C26 C 0.1010(3) 0.4162(3) 0.4329(2) 0.0426(8) Uani 1 1 d . . . . .
H26 H 0.046414 0.333320 0.433509 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1080(3) 0.4565(3) 0.36751(18) 0.0368(7) Uani 1 1 d . . . . .
H27 H 0.057910 0.401838 0.323778 0.044 Uiso 1 1 calc R . . . .
C28 C 0.1670(4) 0.4485(4) 0.5686(2) 0.0576(10) Uani 1 1 d . . . . .
H28A H 0.214264 0.392600 0.566195 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.067128 0.406323 0.576938 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.216403 0.516727 0.608835 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.4962(3) 0.4791(2) 0.17363(16) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.5346(3) 0.5488(3) 0.11964(17) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.471451 0.580617 0.101496 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6642(3) 0.5722(3) 0.09205(19) 0.0457(9) Uani 1 1 d . . . . .
H31 H 0.689714 0.619663 0.055061 0.055 Uiso 1 1 calc R . . . .
C32 C 0.7562(3) 0.5260(3) 0.1188(2) 0.0468(9) Uani 1 1 d . . . . .
H32 H 0.845902 0.543173 0.100693 0.056 Uiso 1 1 calc R . . . .
C33 C 0.7184(3) 0.4556(3) 0.1711(2) 0.0456(9) Uani 1 1 d . . . . .
H33 H 0.781929 0.424025 0.189045 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5881(3) 0.4303(3) 0.19798(17) 0.0361(7) Uani 1 1 d . . . . .
H34 H 0.561306 0.379434 0.233173 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3241(3) 0.3721(3) 0.28247(16) 0.0300(6) Uani 1 1 d . . . . .
C36 C 0.4183(4) 0.4302(3) 0.34595(17) 0.0403(8) Uani 1 1 d . . . . .
H36 H 0.483084 0.512277 0.350550 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4179(4) 0.3687(4) 0.40250(19) 0.0524(10) Uani 1 1 d . . . . .
H37 H 0.483532 0.408233 0.445408 0.063 Uiso 1 1 calc R . . . .
C38 C 0.3225(5) 0.2507(4) 0.3965(2) 0.0616(11) Uani 1 1 d . . . . .
H38 H 0.321681 0.209030 0.435605 0.074 Uiso 1 1 calc R . . . .
C39 C 0.2286(5) 0.1928(3) 0.3344(2) 0.0598(11) Uani 1 1 d . . . . .
H39 H 0.162674 0.111250 0.330627 0.072 Uiso 1 1 calc R . . . .
C40 C 0.2294(4) 0.2528(3) 0.27736(17) 0.0400(8) Uani 1 1 d . . . . .
H40 H 0.164662 0.211884 0.234286 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1916(3) 0.3474(2) 0.13868(15) 0.0253(6) Uani 1 1 d . . . . .
C42 C 0.0538(3) 0.3437(3) 0.13347(17) 0.0334(7) Uani 1 1 d . . . . .
H42 H 0.032015 0.399573 0.166259 0.040 Uiso 1 1 calc R . . . .
C43 C -0.0518(3) 0.2590(3) 0.08064(18) 0.0386(8) Uani 1 1 d . . . . .
H43 H -0.145668 0.256720 0.077738 0.046 Uiso 1 1 calc R . . . .
C44 C -0.0216(4) 0.1785(3) 0.03261(18) 0.0426(8) Uani 1 1 d . . . . .
H44 H -0.094173 0.121071 -0.003693 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1142(4) 0.1812(3) 0.03708(17) 0.0426(8) Uani 1 1 d . . . . .
H45 H 0.134922 0.125001 0.003991 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2211(3) 0.2656(3) 0.08977(16) 0.0337(7) Uani 1 1 d . . . . .
H46 H 0.314750 0.267206 0.092294 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ce1 O1 2.4604(19) . ?
Ce1 C1 2.818(3) . ?
Ce1 C2 2.822(3) . ?
Ce1 C3 2.811(3) . ?
Ce1 C4 2.789(3) . ?
Ce1 C5 2.794(3) . ?
Ce1 C11 2.783(3) . ?
Ce1 C12 2.842(3) . ?
Ce1 C13 2.829(3) . ?
Ce1 C14 2.784(3) . ?
Ce1 C15 2.780(3) . ?
Ce1 C21 2.597(3) . ?
S1 O1 1.499(2) . ?
S1 O2 1.453(2) . ?
S1 C21 1.653(3) . ?
S1 C22 1.785(3) . ?
P1 C21 1.681(3) . ?
P1 C29 1.816(3) . ?
P1 C35 1.815(3) . ?
P1 C41 1.825(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.409(4) . ?
C1 C6 1.504(4) . ?
C1S C2S 1.325(12) . ?
C1S C2S 1.360(12) 2_776 ?
C1S C4S 1.473(11) 2_776 ?
C1S C5S 1.389(16) 2_776 ?
C2 C3 1.424(4) . ?
C2 C7 1.504(4) . ?
C2S H2S 0.9638 . ?
C2S H2SA 0.9583 . ?
C2S C3S 1.417(13) . ?
C2S C5S 1.497(17) 2_776 ?
C3 C4 1.411(4) . ?
C3 C8 1.500(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.256(14) . ?
C4 C5 1.418(4) . ?
C4 C9 1.503(4) . ?
C4S H4S 0.9598 . ?
C4S H4SA 0.9598 . ?
C4S H4SB 0.9598 . ?
C4S H4SC 0.9598 . ?
C4S C5S 1.321(14) . ?
C5 C10 1.507(4) . ?
C5S H5S 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.422(4) . ?
C11 C15 1.406(4) . ?
C11 C16 1.509(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.510(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.502(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.497(4) . ?
C15 C20 1.501(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.378(4) . ?
C22 C27 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C25 C26 1.390(5) . ?
C25 C28 1.505(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.390(4) . ?
C29 C34 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C40 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.387(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 C1 94.43(7) . . ?
O1 Ce1 C2 123.10(7) . . ?
O1 Ce1 C3 124.79(8) . . ?
O1 Ce1 C4 96.51(8) . . ?
O1 Ce1 C5 78.87(8) . . ?
O1 Ce1 C11 85.32(8) . . ?
O1 Ce1 C12 112.09(8) . . ?
O1 Ce1 C13 132.10(8) . . ?
O1 Ce1 C14 113.69(8) . . ?
O1 Ce1 C15 86.26(7) . . ?
O1 Ce1 C21 58.67(7) . . ?
C1 Ce1 C2 29.07(8) . . ?
C1 Ce1 C12 133.91(8) . . ?
C1 Ce1 C13 131.88(8) . . ?
C2 Ce1 C12 110.87(9) . . ?
C2 Ce1 C13 102.88(8) . . ?
C3 Ce1 C1 48.22(8) . . ?
C3 Ce1 C2 29.29(8) . . ?
C3 Ce1 C12 85.96(9) . . ?
C3 Ce1 C13 88.58(9) . . ?
C4 Ce1 C1 48.17(8) . . ?
C4 Ce1 C2 48.08(9) . . ?
C4 Ce1 C3 29.19(9) . . ?
C4 Ce1 C5 29.42(9) . . ?
C4 Ce1 C12 90.41(9) . . ?
C4 Ce1 C13 105.76(9) . . ?
C5 Ce1 C1 29.09(8) . . ?
C5 Ce1 C2 48.01(8) . . ?
C5 Ce1 C3 48.32(9) . . ?
C5 Ce1 C12 118.82(9) . . ?
C5 Ce1 C13 134.55(9) . . ?
C11 Ce1 C1 153.62(9) . . ?
C11 Ce1 C2 139.10(9) . . ?
C11 Ce1 C3 111.48(9) . . ?
C11 Ce1 C4 105.57(9) . . ?
C11 Ce1 C5 126.69(9) . . ?
C11 Ce1 C12 29.26(9) . . ?
C11 Ce1 C13 48.24(9) . . ?
C11 Ce1 C14 48.53(9) . . ?
C13 Ce1 C12 28.95(9) . . ?
C14 Ce1 C1 148.77(8) . . ?
C14 Ce1 C2 122.59(8) . . ?
C14 Ce1 C3 116.30(9) . . ?
C14 Ce1 C4 134.83(9) . . ?
C14 Ce1 C5 163.80(9) . . ?
C14 Ce1 C12 48.10(9) . . ?
C14 Ce1 C13 29.27(8) . . ?
C15 Ce1 C1 177.04(9) . . ?
C15 Ce1 C2 150.57(8) . . ?
C15 Ce1 C3 133.31(8) . . ?
C15 Ce1 C4 134.64(9) . . ?
C15 Ce1 C5 153.69(9) . . ?
C15 Ce1 C11 29.29(9) . . ?
C15 Ce1 C12 48.03(8) . . ?
C15 Ce1 C13 48.20(8) . . ?
C15 Ce1 C14 29.47(8) . . ?
C21 Ce1 C1 85.68(8) . . ?
C21 Ce1 C2 104.50(8) . . ?
C21 Ce1 C3 132.54(9) . . ?
C21 Ce1 C4 127.65(9) . . ?
C21 Ce1 C5 98.23(9) . . ?
C21 Ce1 C11 115.90(9) . . ?
C21 Ce1 C12 140.18(9) . . ?
C21 Ce1 C13 125.37(9) . . ?
C21 Ce1 C14 97.19(9) . . ?
C21 Ce1 C15 92.24(8) . . ?
O1 S1 Ce1 49.59(8) . . ?
O1 S1 C21 103.71(12) . . ?
O1 S1 C22 104.97(13) . . ?
O2 S1 Ce1 124.11(9) . . ?
O2 S1 O1 112.95(12) . . ?
O2 S1 C21 117.79(13) . . ?
O2 S1 C22 103.74(13) . . ?
C21 S1 Ce1 55.37(10) . . ?
C21 S1 C22 113.18(14) . . ?
C22 S1 Ce1 130.97(10) . . ?
C21 P1 C29 107.15(13) . . ?
C21 P1 C35 115.86(14) . . ?
C21 P1 C41 119.30(13) . . ?
C29 P1 C41 104.36(13) . . ?
C35 P1 C29 104.91(13) . . ?
C35 P1 C41 103.85(13) . . ?
S1 O1 Ce1 102.77(10) . . ?
C2 C1 Ce1 75.64(16) . . ?
C2 C1 C6 126.9(3) . . ?
C5 C1 Ce1 74.54(16) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6 124.9(3) . . ?
C6 C1 Ce1 119.79(18) . . ?
C2S C1S C2S 123.9(7) . 2_776 ?
C2S C1S C4S 114.1(10) 2_776 2_776 ?
C2S C1S C4S 121.8(10) . 2_776 ?
C2S C1S C5S 167.8(11) 2_776 2_776 ?
C2S C1S C5S 66.9(10) . 2_776 ?
C5S C1S C4S 54.9(8) 2_776 2_776 ?
C1 C2 Ce1 75.29(16) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C7 127.8(3) . . ?
C3 C2 Ce1 74.91(16) . . ?
C3 C2 C7 123.5(3) . . ?
C7 C2 Ce1 122.11(19) . . ?
C1S C2S C1S 56.1(7) . 2_776 ?
C1S C2S H2S 121.8 . . ?
C1S C2S H2S 175.3 2_776 . ?
C1S C2S H2SA 123.6 2_776 . ?
C1S C2S H2SA 175.2 . . ?
C1S C2S C3S 115.7(9) . . ?
C1S C2S C3S 59.8(7) 2_776 . ?
C1S C2S C5S 114.4(8) 2_776 2_776 ?
C1S C2S C5S 58.6(7) . 2_776 ?
C3S C2S H2S 122.6 . . ?
C3S C2S H2SA 63.8 . . ?
C3S C2S C5S 174.2(8) . 2_776 ?
C5S C2S H2S 63.2 2_776 . ?
C5S C2S H2SA 122.0 2_776 . ?
C2 C3 Ce1 75.80(16) . . ?
C2 C3 C8 124.6(3) . . ?
C4 C3 Ce1 74.54(16) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 C8 127.4(3) . . ?
C8 C3 Ce1 122.4(2) . . ?
C1S C3S C2S 58.1(7) 2_776 . ?
C2S C3S H3S 117.2 . . ?
C4S C3S C1S 67.6(9) . 2_776 ?
C4S C3S C2S 125.7(12) . . ?
C4S C3S H3S 117.1 . . ?
C3 C4 Ce1 76.26(16) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 127.2(3) . . ?
C5 C4 Ce1 75.50(16) . . ?
C5 C4 C9 124.3(3) . . ?
C9 C4 Ce1 118.0(2) . . ?
C1S C4S H4S 174.1 2_776 . ?
C1S C4S H4SA 109.9 2_776 . ?
C1S C4S H4SB 109.0 2_776 . ?
C1S C4S H4SC 109.5 2_776 . ?
C3S C4S C1S 60.4(8) . 2_776 ?
C3S C4S H4S 119.5 . . ?
C3S C4S H4SA 170.2 . . ?
C3S C4S H4SB 75.9 . . ?
C3S C4S H4SC 75.3 . . ?
C3S C4S C5S 119.4(11) . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S C1S 59.3(8) . 2_776 ?
C5S C4S H4S 121.2 . . ?
C5S C4S H4SA 50.9 . . ?
C5S C4S H4SB 130.1 . . ?
C5S C4S H4SC 120.3 . . ?
C1 C5 Ce1 76.38(16) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 126.7(3) . . ?
C4 C5 Ce1 75.08(16) . . ?
C4 C5 C10 125.1(3) . . ?
C10 C5 Ce1 117.94(19) . . ?
C2S C5S H2S 39.0(5) 2_776 2_776 ?
C2S C5S H4SA 165.1 2_776 . ?
C2S C5S H5S 119.8 2_776 . ?
C4S C5S C2S 120.3(10) . 2_776 ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ce1 77.70(16) . . ?
C12 C11 C16 125.6(3) . . ?
C15 C11 Ce1 75.27(16) . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C16 126.2(3) . . ?
C16 C11 Ce1 116.6(2) . . ?
C11 C12 Ce1 73.04(16) . . ?
C11 C12 C17 124.7(3) . . ?
C13 C12 Ce1 75.02(16) . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 C17 126.8(3) . . ?
C17 C12 Ce1 125.7(2) . . ?
C12 C13 Ce1 76.04(16) . . ?
C12 C13 C18 127.1(3) . . ?
C14 C13 Ce1 73.61(16) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 C18 124.6(3) . . ?
C18 C13 Ce1 121.9(2) . . ?
C13 C14 Ce1 77.13(16) . . ?
C13 C14 C19 126.3(3) . . ?
C15 C14 Ce1 75.11(16) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 125.6(3) . . ?
C19 C14 Ce1 118.36(19) . . ?
C11 C15 Ce1 75.44(16) . . ?
C11 C15 C14 108.4(3) . . ?
C11 C15 C20 127.0(3) . . ?
C14 C15 Ce1 75.42(16) . . ?
C14 C15 C20 124.1(3) . . ?
C20 C15 Ce1 121.89(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 Ce1 93.05(12) . . ?
S1 C21 P1 126.00(17) . . ?
P1 C21 Ce1 140.67(14) . . ?
C23 C22 S1 122.0(2) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 S1 118.0(2) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C28 121.1(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 118.5(2) . . ?
C30 C29 C34 118.9(3) . . ?
C34 C29 P1 122.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P1 118.6(2) . . ?
C40 C35 P1 122.6(2) . . ?
C40 C35 C36 118.8(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 P1 119.8(2) . . ?
C46 C41 P1 121.4(2) . . ?
C46 C41 C42 118.8(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.2(3) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2362376'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H80 Ce2 O2 P2 S2'
_chemical_formula_sum            'C68 H80 Ce2 O2 P2 S2'
_chemical_formula_weight         1335.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0893(6)
_cell_length_b                   12.1740(6)
_cell_length_c                   12.3858(6)
_cell_angle_alpha                115.1891(16)
_cell_angle_beta                 99.9137(17)
_cell_angle_gamma                101.7517(17)
_cell_volume                     1544.49(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.85

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625620
_exptl_absorpt_correction_T_max  0.745618
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7345
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7345
_reflns_number_gt                6116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+8.6768P] 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         7345
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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
Ce1 Ce 0.23992(3) 0.13025(3) 0.22876(3) 0.01761(11) Uani 1 1 d . . . . .
P1 P 0.22937(13) 0.35876(14) 0.12696(14) 0.0185(3) Uani 1 1 d . . . . .
S1 S 0.36994(13) 0.38000(14) 0.25269(14) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.4514(5) 0.0913(6) 0.1831(6) 0.0269(14) Uani 1 1 d . . . . .
O1 O -0.0410(3) 0.0377(4) -0.1006(4) 0.0251(9) Uani 1 1 d . . . . .
C2 C 0.3761(5) 0.0553(6) 0.0652(6) 0.0255(13) Uani 1 1 d . . . . .
C3 C 0.2848(5) -0.0562(6) 0.0311(6) 0.0237(13) Uani 1 1 d . . . . .
C4 C 0.3045(5) -0.0903(6) 0.1265(6) 0.0228(12) Uani 1 1 d . . . . .
C5 C 0.4087(5) -0.0006(6) 0.2195(6) 0.0267(13) Uani 1 1 d . . . . .
C6 C 0.5674(6) 0.1980(7) 0.2499(8) 0.0428(19) Uani 1 1 d . . . . .
H6A H 0.576476 0.247930 0.205568 0.064 Uiso 1 1 calc R U . . .
H6B H 0.632579 0.161715 0.251965 0.064 Uiso 1 1 calc R U . . .
H6C H 0.568468 0.253469 0.335331 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3979(7) 0.1169(7) -0.0156(7) 0.0401(18) Uani 1 1 d . . . . .
H7A H 0.326529 0.084631 -0.085276 0.060 Uiso 1 1 calc R U . . .
H7B H 0.463544 0.096385 -0.048050 0.060 Uiso 1 1 calc R U . . .
H7C H 0.417649 0.209754 0.034266 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1884(6) -0.1336(7) -0.0914(6) 0.0362(16) Uani 1 1 d . . . . .
H8A H 0.125518 -0.192117 -0.083450 0.054 Uiso 1 1 calc R U . . .
H8B H 0.221043 -0.182809 -0.156577 0.054 Uiso 1 1 calc R U . . .
H8C H 0.155975 -0.076093 -0.113852 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2306(6) -0.2096(6) 0.1229(7) 0.0365(16) Uani 1 1 d . . . . .
H9A H 0.270918 -0.220374 0.191742 0.055 Uiso 1 1 calc R U . . .
H9B H 0.219974 -0.284271 0.043335 0.055 Uiso 1 1 calc R U . . .
H9C H 0.153229 -0.200997 0.131272 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4811(7) -0.0151(8) 0.3233(7) 0.0436(19) Uani 1 1 d . . . . .
H10A H 0.523945 0.069541 0.394606 0.065 Uiso 1 1 calc R U . . .
H10B H 0.537752 -0.058853 0.292866 0.065 Uiso 1 1 calc R U . . .
H10C H 0.428395 -0.065238 0.349134 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1117(5) 0.1233(7) 0.3953(6) 0.0298(15) Uani 1 1 d . . . . .
C12 C 0.1299(6) 0.2480(7) 0.4128(5) 0.0290(14) Uani 1 1 d . . . . .
C13 C 0.2532(6) 0.3150(6) 0.4723(5) 0.0259(13) Uani 1 1 d . . . . .
C14 C 0.3090(5) 0.2292(6) 0.4878(5) 0.0227(12) Uani 1 1 d . . . . .
C15 C 0.2207(5) 0.1099(6) 0.4399(5) 0.0231(13) Uani 1 1 d . . . . .
C16 C -0.0073(6) 0.0229(9) 0.3476(7) 0.051(2) Uani 1 1 d . . . . .
H16A H -0.062392 0.035322 0.288949 0.077 Uiso 1 1 calc R U . . .
H16B H -0.038072 0.030618 0.417833 0.077 Uiso 1 1 calc R U . . .
H16C H 0.001313 -0.062165 0.304963 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0393(7) 0.3090(9) 0.3887(7) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.050265 0.331737 0.323372 0.069 Uiso 1 1 calc R U . . .
H17B H 0.048431 0.386205 0.465396 0.069 Uiso 1 1 calc R U . . .
H17C H -0.039965 0.248903 0.361374 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3085(7) 0.4562(6) 0.5271(6) 0.0385(17) Uani 1 1 d . . . . .
H18A H 0.392663 0.474992 0.532724 0.058 Uiso 1 1 calc R U . . .
H18B H 0.299372 0.499685 0.610697 0.058 Uiso 1 1 calc R U . . .
H18C H 0.269524 0.486206 0.473785 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4372(6) 0.2644(6) 0.5550(6) 0.0336(15) Uani 1 1 d . . . . .
H19A H 0.452139 0.191777 0.563348 0.050 Uiso 1 1 calc R U . . .
H19B H 0.456807 0.337815 0.638060 0.050 Uiso 1 1 calc R U . . .
H19C H 0.486246 0.286469 0.507491 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2360(7) -0.0028(7) 0.4536(7) 0.0365(16) Uani 1 1 d . . . . .
H20A H 0.189260 -0.081535 0.376905 0.055 Uiso 1 1 calc R U . . .
H20B H 0.209241 -0.002838 0.523916 0.055 Uiso 1 1 calc R U . . .
H20C H 0.319627 0.002146 0.469035 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1325(5) 0.2083(6) 0.0616(6) 0.0233(13) Uani 1 1 d . . . . .
C22 C 0.0438(5) 0.1251(5) -0.0229(5) 0.0179(11) Uani 1 1 d . . . . .
C23 C 0.1541(5) 0.4738(5) 0.1961(6) 0.0223(12) Uani 1 1 d . . . . .
C24 C 0.0413(6) 0.4568(7) 0.1323(7) 0.0347(16) Uani 1 1 d . . . . .
H24 H 0.004451 0.386615 0.050829 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0184(6) 0.5416(7) 0.1863(8) 0.0432(19) Uani 1 1 d . . . . .
H25 H -0.096527 0.528453 0.142130 0.052 Uiso 1 1 calc R U . . .
C26 C 0.0344(7) 0.6450(7) 0.3038(7) 0.0423(18) Uani 1 1 d . . . . .
H26 H -0.007366 0.702480 0.340437 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1478(7) 0.6648(7) 0.3679(7) 0.0379(17) Uani 1 1 d . . . . .
H27 H 0.184286 0.736163 0.448743 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2094(6) 0.5805(6) 0.3145(6) 0.0314(15) Uani 1 1 d . . . . .
H28 H 0.288251 0.595102 0.358072 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2719(5) 0.3923(6) 0.0087(6) 0.0244(13) Uani 1 1 d . . . . .
C30 C 0.2373(6) 0.3016(7) -0.1154(6) 0.0319(15) Uani 1 1 d . . . . .
H30 H 0.188187 0.217617 -0.142487 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2757(7) 0.3351(9) -0.2014(7) 0.0454(19) Uani 1 1 d . . . . .
H31 H 0.252500 0.273373 -0.287064 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3466(7) 0.4567(9) -0.1621(9) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.372942 0.478584 -0.220386 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3790(7) 0.5458(8) -0.0394(9) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.426437 0.630147 -0.013427 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3445(6) 0.5162(7) 0.0474(7) 0.0364(16) Uani 1 1 d . . . . .
H34 H 0.369535 0.578876 0.132916 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
Ce1 O1 2.531(4) 2 ?
Ce1 C3 2.770(6) . ?
Ce1 C15 2.773(6) . ?
Ce1 C4 2.779(6) . ?
Ce1 C14 2.796(6) . ?
Ce1 C2 2.798(6) . ?
Ce1 C1 2.800(5) . ?
Ce1 C11 2.804(6) . ?
Ce1 C5 2.822(6) . ?
Ce1 C12 2.839(6) . ?
Ce1 C13 2.845(6) . ?
Ce1 C21 2.851(6) . ?
P1 C21 1.709(6) . ?
P1 C29 1.805(6) . ?
P1 C23 1.813(6) . ?
P1 S1 1.987(2) . ?
C1 C2 1.410(9) . ?
C1 C5 1.413(9) . ?
C1 C6 1.511(9) . ?
O1 C22 1.205(7) . ?
C2 C3 1.407(9) . ?
C2 C7 1.511(9) . ?
C3 C4 1.409(8) . ?
C3 C8 1.508(9) . ?
C4 C5 1.405(8) . ?
C4 C9 1.520(9) . ?
C5 C10 1.522(9) . ?
C11 C12 1.403(10) . ?
C11 C15 1.409(9) . ?
C11 C16 1.513(9) . ?
C12 C13 1.430(9) . ?
C12 C17 1.499(9) . ?
C13 C14 1.413(8) . ?
C13 C18 1.498(9) . ?
C14 C15 1.420(8) . ?
C14 C19 1.503(8) . ?
C15 C20 1.495(9) . ?
C21 C22 1.241(8) . ?
C23 C24 1.379(9) . ?
C23 C28 1.405(9) . ?
C24 C25 1.385(10) . ?
C25 C26 1.380(11) . ?
C26 C27 1.377(10) . ?
C27 C28 1.397(9) . ?
C29 C30 1.380(9) . ?
C29 C34 1.406(9) . ?
C30 C31 1.407(10) . ?
C31 C32 1.374(12) . ?
C32 C33 1.364(12) . ?
C33 C34 1.372(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 C3 75.06(16) 2 . ?
O1 Ce1 C15 91.44(15) 2 . ?
C3 Ce1 C15 122.43(18) . . ?
O1 Ce1 C4 78.47(16) 2 . ?
C3 Ce1 C4 29.43(17) . . ?
C15 Ce1 C4 93.44(18) . . ?
O1 Ce1 C14 119.31(16) 2 . ?
C3 Ce1 C14 134.99(17) . . ?
C15 Ce1 C14 29.55(17) . . ?
C4 Ce1 C14 107.32(17) . . ?
O1 Ce1 C2 101.46(16) 2 . ?
C3 Ce1 C2 29.27(18) . . ?
C15 Ce1 C2 134.43(18) . . ?
C4 Ce1 C2 48.34(18) . . ?
C14 Ce1 C2 127.88(18) . . ?
O1 Ce1 C1 122.39(16) 2 . ?
C3 Ce1 C1 48.17(18) . . ?
C15 Ce1 C1 109.18(19) . . ?
C4 Ce1 C1 48.17(18) . . ?
C14 Ce1 C1 98.73(18) . . ?
C2 Ce1 C1 29.18(18) . . ?
O1 Ce1 C11 72.71(16) 2 . ?
C3 Ce1 C11 133.52(19) . . ?
C15 Ce1 C11 29.25(18) . . ?
C4 Ce1 C11 110.5(2) . . ?
C14 Ce1 C11 48.13(17) . . ?
C2 Ce1 C11 158.7(2) . . ?
C1 Ce1 C11 138.2(2) . . ?
O1 Ce1 C5 106.80(16) 2 . ?
C3 Ce1 C5 48.05(18) . . ?
C15 Ce1 C5 86.43(18) . . ?
C4 Ce1 C5 29.05(17) . . ?
C14 Ce1 C5 87.74(18) . . ?
C2 Ce1 C5 48.01(18) . . ?
C1 Ce1 C5 29.10(19) . . ?
C11 Ce1 C5 113.0(2) . . ?
O1 Ce1 C12 87.37(17) 2 . ?
C3 Ce1 C12 160.42(19) . . ?
C15 Ce1 C12 48.18(18) . . ?
C4 Ce1 C12 138.94(19) . . ?
C14 Ce1 C12 48.19(17) . . ?
C2 Ce1 C12 170.30(19) . . ?
C1 Ce1 C12 145.74(18) . . ?
C11 Ce1 C12 28.8(2) . . ?
C5 Ce1 C12 133.33(18) . . ?
O1 Ce1 C13 116.10(16) 2 . ?
C3 Ce1 C13 162.96(17) . . ?
C15 Ce1 C13 48.08(18) . . ?
C4 Ce1 C13 136.27(17) . . ?
C14 Ce1 C13 28.98(17) . . ?
C2 Ce1 C13 142.43(19) . . ?
C1 Ce1 C13 117.49(18) . . ?
C11 Ce1 C13 47.61(19) . . ?
C5 Ce1 C13 114.93(18) . . ?
C12 Ce1 C13 29.14(18) . . ?
O1 Ce1 C21 73.75(15) 2 . ?
C3 Ce1 C21 88.99(18) . . ?
C15 Ce1 C21 141.00(18) . . ?
C4 Ce1 C21 117.53(17) . . ?
C14 Ce1 C21 135.11(18) . . ?
C2 Ce1 C21 84.38(18) . . ?
C1 Ce1 C21 109.19(19) . . ?
C11 Ce1 C21 112.52(19) . . ?
C5 Ce1 C21 132.13(18) . . ?
C12 Ce1 C21 94.38(18) . . ?
C13 Ce1 C21 106.20(17) . . ?
C21 P1 C29 110.9(3) . . ?
C21 P1 C23 108.9(3) . . ?
C29 P1 C23 104.2(3) . . ?
C21 P1 S1 110.3(2) . . ?
C29 P1 S1 111.1(2) . . ?
C23 P1 S1 111.4(2) . . ?
P1 S1 Ce1 87.80(6) . . ?
C2 C1 C5 108.2(5) . . ?
C2 C1 C6 125.7(6) . . ?
C5 C1 C6 125.5(6) . . ?
C2 C1 Ce1 75.3(3) . . ?
C5 C1 Ce1 76.3(3) . . ?
C6 C1 Ce1 121.6(4) . . ?
C22 O1 Ce1 168.1(4) . 2 ?
C3 C2 C1 107.6(5) . . ?
C3 C2 C7 126.3(6) . . ?
C1 C2 C7 125.7(6) . . ?
C3 C2 Ce1 74.2(3) . . ?
C1 C2 Ce1 75.5(3) . . ?
C7 C2 Ce1 121.5(4) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C8 126.2(6) . . ?
C4 C3 C8 125.3(6) . . ?
C2 C3 Ce1 76.5(3) . . ?
C4 C3 Ce1 75.7(3) . . ?
C8 C3 Ce1 118.4(4) . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 C9 126.5(6) . . ?
C3 C4 C9 125.3(6) . . ?
C5 C4 Ce1 77.2(3) . . ?
C3 C4 Ce1 74.9(3) . . ?
C9 C4 Ce1 117.9(4) . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 C10 126.7(6) . . ?
C1 C5 C10 123.8(6) . . ?
C4 C5 Ce1 73.8(3) . . ?
C1 C5 Ce1 74.6(3) . . ?
C10 C5 Ce1 129.0(4) . . ?
C12 C11 C15 109.2(5) . . ?
C12 C11 C16 125.4(7) . . ?
C15 C11 C16 125.2(7) . . ?
C12 C11 Ce1 77.0(4) . . ?
C15 C11 Ce1 74.2(3) . . ?
C16 C11 Ce1 119.8(4) . . ?
C11 C12 C13 107.2(5) . . ?
C11 C12 C17 128.3(6) . . ?
C13 C12 C17 124.2(7) . . ?
C11 C12 Ce1 74.2(4) . . ?
C13 C12 Ce1 75.7(3) . . ?
C17 C12 Ce1 120.8(4) . . ?
C14 C13 C12 108.1(6) . . ?
C14 C13 C18 126.1(6) . . ?
C12 C13 C18 125.1(6) . . ?
C14 C13 Ce1 73.6(3) . . ?
C12 C13 Ce1 75.2(3) . . ?
C18 C13 Ce1 124.8(4) . . ?
C13 C14 C15 107.8(5) . . ?
C13 C14 C19 124.9(6) . . ?
C15 C14 C19 127.0(6) . . ?
C13 C14 Ce1 77.4(3) . . ?
C15 C14 Ce1 74.3(3) . . ?
C19 C14 Ce1 119.1(4) . . ?
C11 C15 C14 107.7(6) . . ?
C11 C15 C20 125.2(6) . . ?
C14 C15 C20 126.4(6) . . ?
C11 C15 Ce1 76.6(3) . . ?
C14 C15 Ce1 76.1(3) . . ?
C20 C15 Ce1 121.3(4) . . ?
C22 C21 P1 147.7(5) . . ?
C22 C21 Ce1 114.2(4) . . ?
P1 C21 Ce1 98.1(2) . . ?
O1 C22 C21 174.5(6) . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 P1 120.0(5) . . ?
C28 C23 P1 120.7(5) . . ?
C23 C24 C25 120.3(7) . . ?
C26 C25 C24 120.6(7) . . ?
C27 C26 C25 119.9(7) . . ?
C26 C27 C28 120.2(7) . . ?
C27 C28 C23 119.6(7) . . ?
C30 C29 C34 119.8(6) . . ?
C30 C29 P1 122.7(5) . . ?
C34 C29 P1 117.5(5) . . ?
C29 C30 C31 119.1(7) . . ?
C32 C31 C30 120.4(7) . . ?
C33 C32 C31 119.9(7) . . ?
C32 C33 C34 121.4(8) . . ?
C33 C34 C29 119.4(7) . . ?

_refine_diff_density_max         2.591
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.215

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2362377'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H74 Ce2 O4 S2'
_chemical_formula_sum            'C54 H74 Ce2 O4 S2'
_chemical_formula_weight         1131.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4042(5)
_cell_length_b                   10.5714(5)
_cell_length_c                   23.8222(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.2743(16)
_cell_angle_gamma                90
_cell_volume                     2592.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.664783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10669
_reflns_number_total             12556
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+3.8978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6177(5)
 0.3823(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(S1')=1-FVAR(1)
 Sof(S1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.13246(2) 0.51872(2) 0.11858(2) 0.01951(7) Uani 1 1 d . . . . .
S1 S 0.07697(10) 0.69075(10) -0.02121(4) 0.0232(3) Uani 0.876(3) 1 d . . P A 1
S1' S 0.1768(8) 0.6004(7) -0.0282(3) 0.029(2) Uani 0.124(3) 1 d . . P A 2
O1 O 0.1450(3) 0.6249(3) 0.03139(11) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.0477(3) 0.5938(3) -0.06822(11) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.0357(4) 0.7509(4) 0.14825(16) 0.0275(8) Uani 1 1 d . . . . .
C2 C 0.1519(4) 0.7327(4) 0.18627(18) 0.0336(9) Uani 1 1 d . . . . .
C3 C 0.1302(4) 0.6340(4) 0.22408(16) 0.0380(10) Uani 1 1 d . . . . .
C4 C 0.0021(4) 0.5887(4) 0.20765(17) 0.0350(9) Uani 1 1 d . . . . .
C5 C -0.0566(4) 0.6625(4) 0.16157(15) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.0121(5) 0.8539(4) 0.1046(2) 0.0429(11) Uani 1 1 d . . . . .
H6A H 0.093824 0.874866 0.090826 0.064 Uiso 1 1 calc GR . . . .
H6B H -0.021365 0.929085 0.121737 0.064 Uiso 1 1 calc GR . . . .
H6C H -0.051481 0.824928 0.072864 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.2735(5) 0.8101(5) 0.1873(3) 0.0563(14) Uani 1 1 d . . . . .
H7A H 0.337829 0.783119 0.219151 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.253078 0.899720 0.191602 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.308742 0.797779 0.151653 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.2146(6) 0.5984(7) 0.2782(2) 0.0697(19) Uani 1 1 d . . . . .
H8A H 0.215728 0.506205 0.282318 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.180113 0.636835 0.310339 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.303171 0.629044 0.277180 0.105 Uiso 1 1 calc GR . . . .
C9 C -0.0635(6) 0.4850(5) 0.2360(2) 0.0627(16) Uani 1 1 d . . . . .
H9A H -0.123625 0.439542 0.207537 0.094 Uiso 1 1 calc GR . . . .
H9B H -0.111718 0.521728 0.264467 0.094 Uiso 1 1 calc GR . . . .
H9C H 0.002119 0.426162 0.254481 0.094 Uiso 1 1 calc GR . . . .
C10 C -0.1963(4) 0.6536(5) 0.13455(19) 0.0417(11) Uani 1 1 d . . . . .
H10A H -0.216269 0.723624 0.107728 0.063 Uiso 1 1 calc GR . . . .
H10B H -0.252896 0.658579 0.163985 0.063 Uiso 1 1 calc GR . . . .
H10C H -0.210610 0.572997 0.114331 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3816(3) 0.4523(4) 0.10375(16) 0.0282(8) Uani 1 1 d . . . . .
C12 C 0.3015(4) 0.3549(4) 0.07732(18) 0.0323(9) Uani 1 1 d . . . . .
C13 C 0.2542(4) 0.2846(4) 0.1203(2) 0.0363(10) Uani 1 1 d . . . . .
C14 C 0.3069(4) 0.3370(4) 0.17374(18) 0.0360(9) Uani 1 1 d . . . . .
C15 C 0.3868(4) 0.4400(4) 0.16332(17) 0.0300(8) Uani 1 1 d . . . . .
C16 C 0.4549(4) 0.5493(5) 0.07444(19) 0.0411(10) Uani 1 1 d . . . . .
H16A H 0.404406 0.571578 0.037823 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.538962 0.514301 0.068300 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.468952 0.625235 0.098163 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.2774(5) 0.3309(5) 0.0146(2) 0.0515(13) Uani 1 1 d . . . . .
H17A H 0.210627 0.265451 0.006251 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.358012 0.302322 0.001817 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.247813 0.409082 -0.005273 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.1710(5) 0.1675(4) 0.1134(3) 0.0581(15) Uani 1 1 d . . . . .
H18A H 0.091350 0.182083 0.130006 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.218911 0.096397 0.132772 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.148490 0.147909 0.072992 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.2906(5) 0.2811(5) 0.2302(2) 0.0554(14) Uani 1 1 d . . . . .
H19A H 0.343489 0.328642 0.260463 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.318694 0.192533 0.231519 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.199054 0.285623 0.235520 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.4794(4) 0.5116(5) 0.20632(19) 0.0422(10) Uani 1 1 d . . . . .
H20A H 0.470108 0.602594 0.198855 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.568682 0.485592 0.203615 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.459619 0.493393 0.244499 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.2091(4) 0.7774(4) -0.04445(16) 0.0319(9) Uani 1 1 d . . . . .
C22 C 0.2154(5) 0.9023(5) -0.0320(2) 0.0471(12) Uani 1 1 d . . . . .
H22 H 0.153762 0.939089 -0.011095 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3105(6) 0.9756(5) -0.0495(2) 0.0558(14) Uani 1 1 d . . . . .
H23 H 0.313704 1.063183 -0.040378 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4016(4) 0.9261(5) -0.0799(2) 0.0441(11) Uani 1 1 d . . . . .
C25 C 0.3948(4) 0.7978(5) -0.0916(2) 0.0467(12) Uani 1 1 d . . . . .
H25 H 0.457391 0.759968 -0.111632 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2976(5) 0.7240(4) -0.0742(2) 0.0450(11) Uani 1 1 d . . . . .
H26 H 0.292764 0.636340 -0.083108 0.054 Uiso 1 1 calc R . . . .
C27 C 0.5037(6) 1.0069(7) -0.1011(3) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.467600 1.090729 -0.111382 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.531434 0.966983 -0.134503 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.578449 1.015425 -0.071233 0.120 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.381(2) . ?
Ce1 O2 2.392(3) 3_565 ?
Ce1 C1 2.782(4) . ?
Ce1 C2 2.768(4) . ?
Ce1 C3 2.796(4) . ?
Ce1 C4 2.778(4) . ?
Ce1 C5 2.794(4) . ?
Ce1 C11 2.757(4) . ?
Ce1 C12 2.749(4) . ?
Ce1 C13 2.778(4) . ?
Ce1 C14 2.832(4) . ?
Ce1 C15 2.832(4) . ?
S1 O1 1.517(3) . ?
S1 O2 1.516(3) . ?
S1 C21 1.804(4) . ?
S1' O1 1.526(8) . ?
S1' O2 1.532(8) . ?
S1' C21 1.949(9) . ?
C1 C2 1.415(6) . ?
C1 C5 1.409(5) . ?
C1 C6 1.500(6) . ?
C2 C3 1.417(6) . ?
C2 C7 1.504(6) . ?
C3 C4 1.417(6) . ?
C3 C8 1.499(6) . ?
C4 C5 1.412(6) . ?
C4 C9 1.502(6) . ?
C5 C10 1.505(5) . ?
C11 C12 1.414(5) . ?
C11 C15 1.418(5) . ?
C11 C16 1.508(6) . ?
C12 C13 1.410(6) . ?
C12 C17 1.501(6) . ?
C13 C14 1.423(6) . ?
C13 C18 1.506(6) . ?
C14 C15 1.414(6) . ?
C14 C19 1.501(6) . ?
C15 C20 1.505(6) . ?
C21 C22 1.353(6) . ?
C21 C26 1.364(6) . ?
C22 C23 1.368(7) . ?
C23 C24 1.376(7) . ?
C24 C25 1.385(7) . ?
C24 C27 1.505(6) . ?
C25 C26 1.386(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 86.24(9) . 3_565 ?
O1 Ce1 C1 82.70(10) . . ?
O1 Ce1 C2 96.57(11) . . ?
O1 Ce1 C3 125.96(12) . . ?
O1 Ce1 C4 129.40(11) . . ?
O1 Ce1 C5 101.13(11) . . ?
O1 Ce1 C11 80.66(11) . . ?
O1 Ce1 C12 82.35(11) . . ?
O1 Ce1 C13 110.55(12) . . ?
O1 Ce1 C14 127.78(11) . . ?
O1 Ce1 C15 107.53(11) . . ?
O2 Ce1 C1 106.28(11) 3_565 . ?
O2 Ce1 C2 133.22(11) 3_565 . ?
O2 Ce1 C3 124.08(12) 3_565 . ?
O2 Ce1 C4 94.72(11) 3_565 . ?
O2 Ce1 C5 84.95(10) 3_565 . ?
O2 Ce1 C11 119.50(11) 3_565 . ?
O2 Ce1 C12 90.16(11) 3_565 . ?
O2 Ce1 C13 83.52(11) 3_565 . ?
O2 Ce1 C14 107.39(11) 3_565 . ?
O2 Ce1 C15 131.68(11) 3_565 . ?
C1 Ce1 C3 48.48(12) . . ?
C1 Ce1 C5 29.28(11) . . ?
C1 Ce1 C14 135.34(12) . . ?
C1 Ce1 C15 121.08(12) . . ?
C2 Ce1 C1 29.54(12) . . ?
C2 Ce1 C3 29.51(13) . . ?
C2 Ce1 C4 48.70(13) . . ?
C2 Ce1 C5 48.58(11) . . ?
C2 Ce1 C13 136.42(13) . . ?
C2 Ce1 C14 107.20(13) . . ?
C2 Ce1 C15 92.01(12) . . ?
C3 Ce1 C14 88.06(13) . . ?
C3 Ce1 C15 85.30(12) . . ?
C4 Ce1 C1 48.45(12) . . ?
C4 Ce1 C3 29.45(13) . . ?
C4 Ce1 C5 29.35(12) . . ?
C4 Ce1 C13 119.85(13) . . ?
C4 Ce1 C14 100.19(13) . . ?
C4 Ce1 C15 108.86(12) . . ?
C5 Ce1 C3 48.41(12) . . ?
C5 Ce1 C14 129.54(12) . . ?
C5 Ce1 C15 133.71(11) . . ?
C11 Ce1 C1 129.67(11) . . ?
C11 Ce1 C2 106.95(12) . . ?
C11 Ce1 C3 110.84(12) . . ?
C11 Ce1 C4 137.48(12) . . ?
C11 Ce1 C5 155.51(11) . . ?
C11 Ce1 C13 48.69(12) . . ?
C11 Ce1 C14 48.34(12) . . ?
C11 Ce1 C15 29.36(11) . . ?
C12 Ce1 C1 156.92(12) . . ?
C12 Ce1 C2 136.57(12) . . ?
C12 Ce1 C3 133.19(12) . . ?
C12 Ce1 C4 148.08(13) . . ?
C12 Ce1 C5 173.78(12) . . ?
C12 Ce1 C11 29.76(11) . . ?
C12 Ce1 C13 29.56(13) . . ?
C12 Ce1 C14 48.59(13) . . ?
C12 Ce1 C15 48.55(12) . . ?
C13 Ce1 C1 164.36(12) . . ?
C13 Ce1 C3 115.95(13) . . ?
C13 Ce1 C5 145.35(13) . . ?
C13 Ce1 C14 29.37(13) . . ?
C13 Ce1 C15 48.17(12) . . ?
C15 Ce1 C14 28.90(12) . . ?
O1 S1 C21 101.59(17) . . ?
O2 S1 O1 108.69(16) . . ?
O2 S1 C21 101.39(17) . . ?
O1 S1' O2 107.4(5) . . ?
O1 S1' C21 95.1(4) . . ?
O2 S1' C21 94.7(4) . . ?
S1 O1 Ce1 149.25(17) . . ?
S1' O1 Ce1 141.1(3) . . ?
S1 O2 Ce1 140.03(17) . 3_565 ?
C2 C1 Ce1 74.7(2) . . ?
C2 C1 C6 125.6(4) . . ?
C5 C1 Ce1 75.8(2) . . ?
C5 C1 C2 108.2(4) . . ?
C5 C1 C6 126.0(4) . . ?
C6 C1 Ce1 119.6(3) . . ?
C1 C2 Ce1 75.8(2) . . ?
C1 C2 C3 107.9(4) . . ?
C1 C2 C7 125.1(4) . . ?
C3 C2 Ce1 76.3(2) . . ?
C3 C2 C7 126.9(4) . . ?
C7 C2 Ce1 116.4(3) . . ?
C2 C3 Ce1 74.2(2) . . ?
C2 C3 C8 127.1(5) . . ?
C4 C3 Ce1 74.6(2) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 C8 124.3(5) . . ?
C8 C3 Ce1 125.7(3) . . ?
C3 C4 Ce1 76.0(2) . . ?
C3 C4 C9 126.3(4) . . ?
C5 C4 Ce1 76.0(2) . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 C9 125.3(4) . . ?
C9 C4 Ce1 116.9(3) . . ?
C1 C5 Ce1 74.9(2) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 C10 126.3(4) . . ?
C4 C5 Ce1 74.7(2) . . ?
C4 C5 C10 125.6(4) . . ?
C10 C5 Ce1 119.8(3) . . ?
C12 C11 Ce1 74.8(2) . . ?
C12 C11 C15 108.3(4) . . ?
C12 C11 C16 126.4(4) . . ?
C15 C11 Ce1 78.3(2) . . ?
C15 C11 C16 125.2(4) . . ?
C16 C11 Ce1 115.7(3) . . ?
C11 C12 Ce1 75.5(2) . . ?
C11 C12 C17 124.8(4) . . ?
C13 C12 Ce1 76.4(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 C17 127.4(4) . . ?
C17 C12 Ce1 116.0(3) . . ?
C12 C13 Ce1 74.1(2) . . ?
C12 C13 C14 108.3(4) . . ?
C12 C13 C18 127.5(4) . . ?
C14 C13 Ce1 77.4(2) . . ?
C14 C13 C18 124.0(4) . . ?
C18 C13 Ce1 118.5(3) . . ?
C13 C14 Ce1 73.2(2) . . ?
C13 C14 C19 124.7(4) . . ?
C15 C14 Ce1 75.5(2) . . ?
C15 C14 C13 107.7(4) . . ?
C15 C14 C19 127.3(4) . . ?
C19 C14 Ce1 122.4(3) . . ?
C11 C15 Ce1 72.4(2) . . ?
C11 C15 C20 124.3(4) . . ?
C14 C15 Ce1 75.6(2) . . ?
C14 C15 C11 107.9(4) . . ?
C14 C15 C20 127.1(4) . . ?
C20 C15 Ce1 125.4(3) . . ?
C22 C21 S1 116.3(3) . . ?
C22 C21 S1' 153.8(4) . . ?
C22 C21 C26 120.2(4) . . ?
C26 C21 S1 123.5(3) . . ?
C26 C21 S1' 81.6(4) . . ?
C21 C22 C23 120.1(5) . . ?
C22 C23 C24 121.8(5) . . ?
C23 C24 C25 117.3(4) . . ?
C23 C24 C27 122.3(5) . . ?
C25 C24 C27 120.4(5) . . ?
C24 C25 C26 120.7(4) . . ?
C21 C26 C25 119.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6177(5)
2 0.3823(5)

