# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_laosn
_database_code_depnum_ccdc_archive 'CCDC 1907215'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G.A. Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 La N3 O5 S3'
_chemical_formula_weight         907.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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                   11.2387(13)
_cell_length_b                   12.7989(13)
_cell_length_c                   13.7827(12)
_cell_angle_alpha                88.854(8)
_cell_angle_beta                 81.032(8)
_cell_angle_gamma                72.201(10)
_cell_volume                     1863.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2057
_cell_measurement_theta_min      3.1190
_cell_measurement_theta_max      22.1210

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25645
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_full        25.115
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6601
_reflns_number_gt                4716
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6601
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
La1 La 0.65195(4) 0.65890(3) 0.24136(3) 0.01601(12) Uani 1 1 d . . . . .
S1 S 0.45569(16) 0.66721(12) 0.40384(12) 0.0213(4) Uani 1 1 d . . . . .
S2 S 0.73180(16) 0.79437(12) 0.09401(11) 0.0204(4) Uani 1 1 d . . . . .
S3 S 0.91453(16) 0.56783(13) 0.16094(12) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.4697(4) 1.0209(3) 0.3919(3) 0.0185(10) Uani 1 1 d . . . . .
O2 O 0.3036(4) 0.9403(3) 0.1256(3) 0.0232(10) Uani 1 1 d . . . . .
O3 O 0.9030(4) 0.4284(3) 0.4668(3) 0.0223(10) Uani 1 1 d . . . . .
O4 O 0.6182(4) 0.5449(3) 0.0948(3) 0.0215(10) Uani 1 1 d . . . . .
O5 O 0.6492(4) 0.4560(3) 0.2712(3) 0.0191(10) Uani 1 1 d . . . . .
N1 N 0.5871(5) 0.8504(4) 0.3393(4) 0.0186(12) Uani 1 1 d . . . . .
N2 N 0.4504(5) 0.7885(4) 0.1652(3) 0.0179(12) Uani 1 1 d . . . . .
N3 N 0.7941(5) 0.5702(4) 0.3842(4) 0.0173(12) Uani 1 1 d . . . . .
C1 C 0.3340(6) 0.7909(5) 0.4014(4) 0.0180(14) Uani 1 1 d . . . . .
C2 C 0.2112(6) 0.7849(5) 0.4157(4) 0.0225(15) Uani 1 1 d . . . . .
H2A H 0.1985 0.7150 0.4240 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1070(7) 0.8769(5) 0.4184(5) 0.0285(17) Uani 1 1 d . . . . .
H3A H 0.0242 0.8702 0.4305 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1239(6) 0.9787(5) 0.4034(5) 0.0249(16) Uani 1 1 d . . . . .
H4A H 0.0525 1.0421 0.4036 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2432(7) 0.9886(5) 0.3882(5) 0.0237(16) Uani 1 1 d . . . . .
H5A H 0.2537 1.0591 0.3786 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3493(6) 0.8971(5) 0.3866(4) 0.0197(15) Uani 1 1 d . . . . .
C7 C 0.4730(6) 0.9156(5) 0.3717(4) 0.0169(14) Uani 1 1 d . . . . .
C8 C 0.5944(6) 1.0210(5) 0.3692(4) 0.0198(15) Uani 1 1 d . . . . .
C9 C 0.6682(6) 0.9155(5) 0.3374(4) 0.0175(14) Uani 1 1 d . . . . .
C10 C 0.7972(6) 0.8930(5) 0.3086(4) 0.0226(15) Uani 1 1 d . . . . .
H10A H 0.8503 0.8212 0.2883 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8445(7) 0.9796(5) 0.3108(5) 0.0247(16) Uani 1 1 d . . . . .
H11A H 0.9323 0.9672 0.2891 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7700(6) 1.0840(5) 0.3430(5) 0.0234(16) Uani 1 1 d . . . . .
H12A H 0.8081 1.1407 0.3441 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6415(6) 1.1075(5) 0.3738(4) 0.0214(15) Uani 1 1 d . . . . .
H13A H 0.5893 1.1788 0.3966 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6367(6) 0.9309(5) 0.1104(4) 0.0199(15) Uani 1 1 d . . . . .
C15 C 0.6958(7) 1.0118(5) 0.0985(4) 0.0244(16) Uani 1 1 d . . . . .
H15A H 0.7855 0.9902 0.0830 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6300(7) 1.1223(5) 0.1081(5) 0.0280(17) Uani 1 1 d . . . . .
H16A H 0.6744 1.1749 0.0975 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4998(7) 1.1569(5) 0.1332(5) 0.0286(17) Uani 1 1 d . . . . .
H17A H 0.4548 1.2329 0.1423 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4360(7) 1.0800(5) 0.1447(4) 0.0273(17) Uani 1 1 d . . . . .
H18A H 0.3463 1.1033 0.1606 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5029(7) 0.9669(5) 0.1332(4) 0.0209(15) Uani 1 1 d . . . . .
C20 C 0.4248(6) 0.8929(5) 0.1435(4) 0.0198(15) Uani 1 1 d . . . . .
C21 C 0.2493(6) 0.8565(5) 0.1342(4) 0.0229(15) Uani 1 1 d . . . . .
C22 C 0.3378(6) 0.7631(5) 0.1591(4) 0.0191(15) Uani 1 1 d . . . . .
C23 C 0.3055(6) 0.6680(5) 0.1740(4) 0.0232(15) Uani 1 1 d . . . . .
H23A H 0.3633 0.6029 0.1935 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1866(6) 0.6708(6) 0.1594(4) 0.0260(16) Uani 1 1 d . . . . .
H24A H 0.1624 0.6059 0.1681 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1004(7) 0.7659(6) 0.1321(5) 0.0290(17) Uani 1 1 d . . . . .
H25A H 0.0192 0.7643 0.1222 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1300(7) 0.8603(6) 0.1196(5) 0.0304(18) Uani 1 1 d . . . . .
H26A H 0.0714 0.9259 0.1017 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9609(6) 0.4313(5) 0.1969(5) 0.0203(15) Uani 1 1 d . . . . .
C28 C 1.0278(6) 0.3504(5) 0.1240(5) 0.0229(15) Uani 1 1 d . . . . .
H28A H 1.0459 0.3723 0.0585 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0680(6) 0.2400(5) 0.1444(5) 0.0287(17) Uani 1 1 d . . . . .
H29A H 1.1137 0.1877 0.0933 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0420(6) 0.2056(5) 0.2386(5) 0.0257(16) Uani 1 1 d . . . . .
H30A H 1.0688 0.1298 0.2526 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9771(6) 0.2820(5) 0.3121(5) 0.0244(16) Uani 1 1 d . . . . .
H31A H 0.9601 0.2581 0.3770 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9355(6) 0.3942(5) 0.2933(4) 0.0163(14) Uani 1 1 d . . . . .
C33 C 0.8734(6) 0.4692(5) 0.3775(5) 0.0225(16) Uani 1 1 d . . . . .
C34 C 0.8370(6) 0.5118(5) 0.5337(5) 0.0195(15) Uani 1 1 d . . . . .
C35 C 0.8351(7) 0.5120(6) 0.6339(5) 0.0268(17) Uani 1 1 d . . . . .
H35A H 0.8812 0.4499 0.6660 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7615(7) 0.6088(6) 0.6855(5) 0.0289(17) Uani 1 1 d . . . . .
H36A H 0.7558 0.6128 0.7549 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6966(6) 0.6990(5) 0.6367(5) 0.0254(16) Uani 1 1 d . . . . .
H37A H 0.6490 0.7644 0.6735 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6992(6) 0.6965(5) 0.5349(5) 0.0252(16) Uani 1 1 d . . . . .
H38A H 0.6537 0.7583 0.5020 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7710(6) 0.6002(5) 0.4844(4) 0.0197(15) Uani 1 1 d . . . . .
C40 C 0.6326(7) 0.5844(5) -0.0024(5) 0.0323(18) Uani 1 1 d . . . . .
H40A H 0.5935 0.5482 -0.0446 0.048 Uiso 1 1 calc R U . . .
H40B H 0.7228 0.5684 -0.0283 0.048 Uiso 1 1 calc R U . . .
H40C H 0.5913 0.6639 -0.0012 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6853(7) 0.4297(5) 0.0973(5) 0.0270(17) Uani 1 1 d . . . . .
H41A H 0.7774 0.4181 0.0903 0.032 Uiso 1 1 calc R U . . .
H41B H 0.6691 0.3895 0.0426 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6389(7) 0.3883(5) 0.1944(5) 0.0324(19) Uani 1 1 d . . . . .
H42A H 0.5496 0.3903 0.1973 0.039 Uiso 1 1 calc R U . . .
H42B H 0.6903 0.3114 0.2020 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6168(6) 0.4116(5) 0.3654(5) 0.0232(16) Uani 1 1 d . . . . .
H43A H 0.6813 0.3416 0.3731 0.035 Uiso 1 1 calc R U . . .
H43B H 0.5342 0.3995 0.3690 0.035 Uiso 1 1 calc R U . . .
H43C H 0.6129 0.4634 0.4181 0.035 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
La1 O5 2.630(4) . ?
La1 O4 2.655(4) . ?
La1 N1 2.663(5) . ?
La1 N3 2.739(5) . ?
La1 N2 2.713(5) . ?
La1 S2 2.8598(15) . ?
La1 S3 2.8679(18) . ?
La1 S1 2.8666(17) . ?
S1 C1 1.751(6) . ?
S2 C14 1.745(6) . ?
S3 C27 1.749(6) . ?
O1 C7 1.370(7) . ?
O1 C8 1.388(7) . ?
O2 C20 1.371(7) . ?
O2 C21 1.382(7) . ?
O3 C34 1.372(7) . ?
O3 C33 1.376(7) . ?
O4 C40 1.426(7) . ?
O4 C41 1.439(7) . ?
O5 C43 1.447(7) . ?
O5 C42 1.422(7) . ?
N1 C7 1.312(8) . ?
N1 C9 1.408(7) . ?
N2 C20 1.316(7) . ?
N2 C22 1.415(8) . ?
N3 C33 1.322(8) . ?
N3 C39 1.403(7) . ?
C1 C2 1.389(9) . ?
C1 C6 1.428(8) . ?
C2 C3 1.380(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.464(8) . ?
C8 C13 1.373(8) . ?
C8 C9 1.389(8) . ?
C9 C10 1.382(9) . ?
C10 C11 1.370(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(8) . ?
C14 C19 1.417(9) . ?
C15 C16 1.380(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.412(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.466(9) . ?
C21 C26 1.372(9) . ?
C21 C22 1.379(8) . ?
C22 C23 1.375(8) . ?
C23 C24 1.372(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.349(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.418(8) . ?
C27 C28 1.406(9) . ?
C28 C29 1.383(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.400(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.463(9) . ?
C34 C39 1.380(8) . ?
C34 C35 1.378(8) . ?
C35 C36 1.396(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.401(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(9) . ?
C38 H38A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.506(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 La1 O4 61.20(12) . . ?
O5 La1 N1 139.61(14) . . ?
O4 La1 N1 147.66(14) . . ?
O5 La1 N3 70.27(13) . . ?
O4 La1 N3 124.69(13) . . ?
N1 La1 N3 87.33(15) . . ?
O5 La1 N2 114.51(14) . . ?
O4 La1 N2 72.93(14) . . ?
N1 La1 N2 75.00(15) . . ?
N3 La1 N2 157.03(15) . . ?
O5 La1 S2 141.77(10) . . ?
O4 La1 S2 86.54(9) . . ?
N1 La1 S2 78.58(11) . . ?
N3 La1 S2 121.68(10) . . ?
N2 La1 S2 69.66(11) . . ?
O5 La1 S3 87.04(10) . . ?
O4 La1 S3 83.54(10) . . ?
N1 La1 S3 116.19(12) . . ?
N3 La1 S3 68.56(11) . . ?
N2 La1 S3 132.49(11) . . ?
S2 La1 S3 68.22(5) . . ?
O5 La1 S1 73.06(10) . . ?
O4 La1 S1 108.22(10) . . ?
N1 La1 S1 70.03(11) . . ?
N3 La1 S1 79.61(11) . . ?
N2 La1 S1 80.59(11) . . ?
S2 La1 S1 141.30(5) . . ?
S3 La1 S1 146.77(5) . . ?
C1 S1 La1 108.6(2) . . ?
C14 S2 La1 111.5(2) . . ?
C27 S3 La1 106.5(2) . . ?
C7 O1 C8 105.0(5) . . ?
C20 O2 C21 105.0(5) . . ?
C34 O3 C33 104.7(5) . . ?
C40 O4 C41 111.3(5) . . ?
C40 O4 La1 118.8(3) . . ?
C41 O4 La1 112.3(3) . . ?
C43 O5 C42 109.8(4) . . ?
C43 O5 La1 125.6(3) . . ?
C42 O5 La1 121.7(3) . . ?
C7 N1 C9 105.8(5) . . ?
C7 N1 La1 128.2(4) . . ?
C9 N1 La1 123.3(4) . . ?
C20 N2 C22 104.7(5) . . ?
C20 N2 La1 128.5(4) . . ?
C22 N2 La1 125.7(4) . . ?
C33 N3 C39 105.3(5) . . ?
C33 N3 La1 122.9(4) . . ?
C39 N3 La1 128.5(4) . . ?
C2 C1 C6 117.1(6) . . ?
C2 C1 S1 116.7(5) . . ?
C6 C1 S1 126.1(5) . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.7(6) . . ?
C5 C6 C7 117.4(5) . . ?
C1 C6 C7 122.9(6) . . ?
N1 C7 O1 113.5(5) . . ?
N1 C7 C6 131.7(6) . . ?
O1 C7 C6 114.7(5) . . ?
O1 C8 C13 128.3(6) . . ?
O1 C8 C9 107.9(5) . . ?
C13 C8 C9 123.8(6) . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 N1 107.7(6) . . ?
C10 C9 N1 132.4(6) . . ?
C11 C10 C9 116.6(6) . . ?
C11 C10 H10A 121.7 . . ?
C9 C10 H10A 121.7 . . ?
C10 C11 C12 122.9(7) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C8 C13 C12 115.5(6) . . ?
C8 C13 H13A 122.3 . . ?
C12 C13 H13A 122.3 . . ?
C15 C14 C19 116.7(6) . . ?
C15 C14 S2 117.8(5) . . ?
C19 C14 S2 125.5(5) . . ?
C14 C15 C16 122.8(7) . . ?
C14 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C19 120.5(7) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C14 C19 C18 120.4(6) . . ?
C14 C19 C20 123.9(6) . . ?
C18 C19 C20 115.7(6) . . ?
N2 C20 O2 113.9(5) . . ?
N2 C20 C19 131.8(6) . . ?
O2 C20 C19 114.3(5) . . ?
C26 C21 C22 123.8(6) . . ?
C26 C21 O2 128.2(6) . . ?
C22 C21 O2 108.0(6) . . ?
C21 C22 N2 108.4(5) . . ?
C21 C22 C23 119.3(6) . . ?
N2 C22 C23 132.4(6) . . ?
C24 C23 C22 117.3(6) . . ?
C24 C23 H23A 121.3 . . ?
C22 C23 H23A 121.3 . . ?
C23 C24 C25 122.0(6) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C21 C26 C25 116.4(6) . . ?
C21 C26 H26A 121.8 . . ?
C25 C26 H26A 121.8 . . ?
C32 C27 C28 116.6(5) . . ?
C32 C27 S3 125.8(5) . . ?
C28 C27 S3 117.5(5) . . ?
C29 C28 C27 122.2(6) . . ?
C29 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C30 C31 C32 121.4(6) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C27 C32 C31 120.1(6) . . ?
C27 C32 C33 122.7(5) . . ?
C31 C32 C33 117.1(5) . . ?
N3 C33 O3 113.3(6) . . ?
N3 C33 C32 132.0(5) . . ?
O3 C33 C32 114.7(5) . . ?
O3 C34 C39 108.8(5) . . ?
O3 C34 C35 127.5(6) . . ?
C39 C34 C35 123.7(6) . . ?
C36 C35 C34 116.1(6) . . ?
C36 C35 H35A 121.9 . . ?
C34 C35 H35A 121.9 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C38 C37 C36 121.9(6) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C39 C38 C37 117.0(6) . . ?
C39 C38 H38A 121.5 . . ?
C37 C38 H38A 121.5 . . ?
C34 C39 C38 120.4(6) . . ?
C34 C39 N3 107.9(6) . . ?
C38 C39 N3 131.7(6) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 C42 107.8(5) . . ?
O4 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O4 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O5 C42 C41 108.8(5) . . ?
O5 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O5 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_censn_a
_database_code_depnum_ccdc_archive 'CCDC 1907216'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G.A. Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H49.50 Ce N6 O4.50 S3'
_chemical_formula_weight         1018.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.5274(3)
_cell_length_b                   12.4640(2)
_cell_length_c                   39.1836(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.4840(10)
_cell_angle_gamma                90
_cell_volume                     10465.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14261
_cell_measurement_theta_min      3.2830
_cell_measurement_theta_max      28.2280

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             4172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55315
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12956
_reflns_number_gt                10159
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.1019P)²+77.7141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12956
_refine_ls_number_parameters     729
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.52743(2) 0.58540(2) 0.37833(2) 0.02353(9) Uani 1 1 d . . . . .
S1 S 0.61467(6) 0.42751(11) 0.35819(3) 0.0335(3) Uani 1 1 d . . . . .
S2 S 0.45694(6) 0.77648(11) 0.35872(3) 0.0325(3) Uani 1 1 d . . . . .
S3 S 0.59393(5) 0.48886(9) 0.43964(3) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.45600(18) 0.4160(3) 0.38696(9) 0.0357(8) Uani 1 1 d D . . . .
O2 O 0.45010(19) 0.5223(3) 0.32787(9) 0.0384(9) Uani 1 1 d D . . . .
N1 N 0.5766(2) 0.6532(4) 0.32043(10) 0.0328(9) Uani 1 1 d . . . . .
N2 N 0.6072(2) 0.6451(5) 0.26772(12) 0.0453(12) Uani 1 1 d . . . . .
H2A H 0.6150 0.6182 0.2478 0.054 Uiso 1 1 calc R U . . .
N3 N 0.59261(19) 0.7433(3) 0.40325(10) 0.0275(8) Uani 1 1 d . . . . .
N4 N 0.6246(2) 0.9050(3) 0.41968(12) 0.0346(9) Uani 1 1 d . . . . .
H4A H 0.6231 0.9720 0.4267 0.042 Uiso 1 1 calc R U . . .
N5 N 0.46185(17) 0.6218(3) 0.43089(10) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.43342(17) 0.6191(3) 0.48424(10) 0.0253(8) Uani 1 1 d . . . . .
H6A H 0.4365 0.6209 0.5068 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5862(3) 0.3976(5) 0.31587(14) 0.0393(12) Uani 1 1 d . . . . .
C2 C 0.5767(3) 0.2889(6) 0.30661(17) 0.0533(16) Uani 1 1 d . . . . .
H2B H 0.5873 0.2347 0.3232 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5523(4) 0.2589(7) 0.27382(19) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.5461 0.1850 0.2687 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5371(3) 0.3328(7) 0.24921(18) 0.0601(19) Uani 1 1 d . . . . .
H4B H 0.5198 0.3113 0.2270 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5472(3) 0.4406(7) 0.25686(16) 0.0522(16) Uani 1 1 d . . . . .
H5A H 0.5373 0.4927 0.2395 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5716(3) 0.4743(5) 0.28963(13) 0.0396(12) Uani 1 1 d . . . . .
C7 C 0.5848(3) 0.5884(5) 0.29412(13) 0.0355(11) Uani 1 1 d . . . . .
C8 C 0.5958(2) 0.7557(5) 0.31057(13) 0.0356(11) Uani 1 1 d . . . . .
C9 C 0.5971(3) 0.8543(5) 0.32716(15) 0.0430(13) Uani 1 1 d . . . . .
H9A H 0.5825 0.8617 0.3492 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6203(3) 0.9407(5) 0.31070(18) 0.0509(16) Uani 1 1 d . . . . .
H10E H 0.6229 1.0083 0.3219 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6403(3) 0.9321(6) 0.2778(2) 0.059(2) Uani 1 1 d . . . . .
H11E H 0.6556 0.9940 0.2672 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6383(3) 0.8371(7) 0.26071(17) 0.0560(18) Uani 1 1 d . . . . .
H12G H 0.6520 0.8306 0.2385 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6153(3) 0.7506(6) 0.27746(14) 0.0446(14) Uani 1 1 d . . . . .
C14 C 0.4575(2) 0.8502(4) 0.39685(13) 0.0331(11) Uani 1 1 d . . . . .
C15 C 0.4004(3) 0.8905(5) 0.40626(16) 0.0456(14) Uani 1 1 d . . . . .
H15A H 0.3631 0.8740 0.3923 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3972(3) 0.9525(6) 0.43484(17) 0.0540(17) Uani 1 1 d . . . . .
H16A H 0.3579 0.9797 0.4401 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4508(3) 0.9764(5) 0.45635(17) 0.0499(16) Uani 1 1 d . . . . .
H17A H 0.4484 1.0184 0.4764 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5069(3) 0.9381(4) 0.44808(15) 0.0390(12) Uani 1 1 d . . . . .
H18A H 0.5438 0.9550 0.4624 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5114(2) 0.8743(4) 0.41886(13) 0.0314(10) Uani 1 1 d . . . . .
C20 C 0.5748(2) 0.8386(4) 0.41324(12) 0.0299(10) Uani 1 1 d . . . . .
C21 C 0.6571(2) 0.7487(4) 0.40352(12) 0.0283(9) Uani 1 1 d . . . . .
C22 C 0.7007(2) 0.6711(4) 0.39592(14) 0.0346(11) Uani 1 1 d . . . . .
H22A H 0.6881 0.6006 0.3891 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7626(2) 0.7008(5) 0.39870(15) 0.0392(12) Uani 1 1 d . . . . .
H23A H 0.7931 0.6488 0.3943 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7820(3) 0.8036(5) 0.40759(15) 0.0411(13) Uani 1 1 d . . . . .
H24A H 0.8250 0.8211 0.4082 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7403(3) 0.8805(5) 0.41549(15) 0.0422(13) Uani 1 1 d . . . . .
H25A H 0.7534 0.9510 0.4220 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6775(2) 0.8503(4) 0.41351(13) 0.0332(10) Uani 1 1 d . . . . .
C27 C 0.5983(2) 0.5974(3) 0.46870(11) 0.0217(8) Uani 1 1 d . . . . .
C28 C 0.6569(2) 0.6310(4) 0.48342(12) 0.0269(9) Uani 1 1 d . . . . .
H28A H 0.6932 0.5965 0.4767 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6637(2) 0.7126(4) 0.50737(12) 0.0297(10) Uani 1 1 d . . . . .
H29A H 0.7041 0.7330 0.5170 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6112(2) 0.7652(4) 0.51748(13) 0.0297(10) Uani 1 1 d . . . . .
H30A H 0.6154 0.8215 0.5339 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5522(2) 0.7331(4) 0.50292(11) 0.0266(9) Uani 1 1 d . . . . .
H31A H 0.5162 0.7685 0.5095 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5452(2) 0.6503(4) 0.47891(11) 0.0230(8) Uani 1 1 d . . . . .
C33 C 0.4814(2) 0.6264(4) 0.46407(11) 0.0226(8) Uani 1 1 d . . . . .
C34 C 0.3966(2) 0.6116(4) 0.42935(12) 0.0266(9) Uani 1 1 d . . . . .
C35 C 0.3521(2) 0.6045(4) 0.40115(13) 0.0298(10) Uani 1 1 d . . . . .
H35A H 0.3638 0.6073 0.3784 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2902(2) 0.5934(4) 0.40765(14) 0.0331(11) Uani 1 1 d . . . . .
H36A H 0.2588 0.5891 0.3890 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2729(2) 0.5883(4) 0.44141(14) 0.0319(10) Uani 1 1 d . . . . .
H37A H 0.2302 0.5793 0.4449 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3162(2) 0.5958(4) 0.46938(13) 0.0300(10) Uani 1 1 d . . . . .
H38A H 0.3046 0.5927 0.4921 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3785(2) 0.6084(4) 0.46257(12) 0.0242(9) Uani 1 1 d . . . . .
C40 C 0.4461(3) 0.3640(4) 0.41841(14) 0.0368(11) Uani 1 1 d . . . . .
H40A H 0.4569 0.2879 0.4169 0.055 Uiso 1 1 calc R U . . .
H40B H 0.4021 0.3709 0.4227 0.055 Uiso 1 1 calc R U . . .
H40C H 0.4724 0.3976 0.4372 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4472(6) 0.3566(9) 0.3566(2) 0.040(2) Uani 0.514(12) 1 d D . P A 1
H41A H 0.4195 0.2949 0.3601 0.049 Uiso 0.514(12) 1 calc R U P A 1
H41B H 0.4879 0.3280 0.3510 0.049 Uiso 0.514(12) 1 calc R U P A 1
C42 C 0.419(2) 0.4230(19) 0.3277(5) 0.057(6) Uani 0.514(12) 1 d D . P A 1
H42A H 0.4235 0.3855 0.3058 0.068 Uiso 0.514(12) 1 calc R U P A 1
H42B H 0.3745 0.4343 0.3300 0.068 Uiso 0.514(12) 1 calc R U P A 1
C41' C 0.4139(5) 0.3754(11) 0.3606(2) 0.040(2) Uani 0.486(12) 1 d D . P A 2
H41C H 0.3710 0.3991 0.3639 0.049 Uiso 0.486(12) 1 calc R U P A 2
H41D H 0.4148 0.2960 0.3610 0.049 Uiso 0.486(12) 1 calc R U P A 2
C42' C 0.431(3) 0.4145(17) 0.3270(5) 0.057(6) Uani 0.486(12) 1 d D . P A 2
H42C H 0.4656 0.3696 0.3198 0.068 Uiso 0.486(12) 1 calc R U P A 2
H42D H 0.3950 0.4060 0.3097 0.068 Uiso 0.486(12) 1 calc R U P A 2
C43 C 0.4273(3) 0.5843(6) 0.29845(15) 0.0490(15) Uani 1 1 d . . . . .
H43A H 0.3817 0.5883 0.2972 0.073 Uiso 1 1 calc R U . . .
H43B H 0.4398 0.5500 0.2777 0.073 Uiso 1 1 calc R U . . .
H43C H 0.4449 0.6568 0.3004 0.073 Uiso 1 1 calc R U . . .
O1S O 0.3893(3) 1.1233(6) 0.30952(18) 0.0169(15) Uani 0.354(3) 1 d D U P B -1
O2S O 0.3010(4) 1.2955(7) 0.3162(2) 0.029(2) Uani 0.354(3) 1 d D U P B -1
C1S C 0.4409(5) 1.0751(10) 0.3265(3) 0.028(2) Uani 0.354(3) 1 d D U P B -1
H1SA H 0.4786 1.1000 0.3167 0.042 Uiso 0.354(3) 1 calc R U P B -1
H1SB H 0.4374 0.9971 0.3239 0.042 Uiso 0.354(3) 1 calc R U P B -1
H1SC H 0.4435 1.0939 0.3508 0.042 Uiso 0.354(3) 1 calc R U P B -1
C2S C 0.3366(5) 1.1165(11) 0.3264(4) 0.064(6) Uani 0.354(3) 1 d D U P B -1
H2SA H 0.3472 1.1359 0.3508 0.077 Uiso 0.354(3) 1 calc R U P B -1
H2SB H 0.3215 1.0415 0.3256 0.077 Uiso 0.354(3) 1 calc R U P B -1
C3S C 0.2846(4) 1.1902(7) 0.3109(3) 0.035(3) Uani 0.354(3) 1 d D U P B -1
H3SA H 0.2768 1.1763 0.2860 0.042 Uiso 0.354(3) 1 calc R U P B -1
H3SB H 0.2457 1.1750 0.3216 0.042 Uiso 0.354(3) 1 calc R U P B -1
C4S C 0.2544(6) 1.3697(10) 0.3102(4) 0.033(3) Uani 0.354(3) 1 d D U P B -1
H4SA H 0.2712 1.4416 0.3153 0.049 Uiso 0.354(3) 1 calc R U P B -1
H4SB H 0.2210 1.3545 0.3248 0.049 Uiso 0.354(3) 1 calc R U P B -1
H4SC H 0.2376 1.3662 0.2860 0.049 Uiso 0.354(3) 1 calc R U P B -1
O3S O 0.291(3) 0.891(2) 0.2643(8) 0.17(2) Uani 0.1770(17) 1 d D U P B -1
O4S O 0.2685(9) 0.6461(15) 0.2757(6) 0.052(6) Uani 0.1770(17) 1 d D U P B -1
C5S C 0.3147(8) 0.9919(12) 0.2705(5) 0.016(4) Uani 0.1770(17) 1 d D U P B -1
H5SA H 0.3034 1.0378 0.2506 0.024 Uiso 0.1770(17) 1 calc R U P B -1
H5SB H 0.2976 1.0222 0.2907 0.024 Uiso 0.1770(17) 1 calc R U P B -1
H5SC H 0.3603 0.9877 0.2747 0.024 Uiso 0.1770(17) 1 calc R U P B -1
C6S C 0.3043(12) 0.8208(15) 0.2908(7) 0.049(7) Uani 0.1770(17) 1 d D U P B -1
H6SA H 0.3091 0.8607 0.3128 0.058 Uiso 0.1770(17) 1 calc R U P B -1
H6SB H 0.3442 0.7839 0.2880 0.058 Uiso 0.1770(17) 1 calc R U P B -1
C7S C 0.2521(13) 0.7382(17) 0.2916(7) 0.069(11) Uani 0.1770(17) 1 d D U P B -1
H7SA H 0.2448 0.7223 0.3157 0.083 Uiso 0.1770(17) 1 calc R U P B -1
H7SB H 0.2130 0.7672 0.2798 0.083 Uiso 0.1770(17) 1 calc R U P B -1
C8S C 0.2201(10) 0.5918(16) 0.2581(6) 0.026(5) Uani 0.1770(17) 1 d D U P B -1
H8SA H 0.2362 0.5274 0.2476 0.039 Uiso 0.1770(17) 1 calc R U P B -1
H8SB H 0.1897 0.5710 0.2739 0.039 Uiso 0.1770(17) 1 calc R U P B -1
H8SC H 0.1999 0.6382 0.2401 0.039 Uiso 0.1770(17) 1 calc R U P B -1
O5S O 0.1176(6) 0.8744(8) 0.4251(3) 0.053(3) Uani 0.354(3) 1 d D U P B -1
O6S O 0.1806(6) 0.9568(8) 0.4827(3) 0.060(3) Uani 0.354(3) 1 d D U P B -1
C9S C 0.0728(8) 0.8423(17) 0.4000(4) 0.059(5) Uani 0.354(3) 1 d D U P B -1
H9SA H 0.0692 0.8956 0.3816 0.088 Uiso 0.354(3) 1 calc R U P B -1
H9SB H 0.0846 0.7728 0.3908 0.088 Uiso 0.354(3) 1 calc R U P B -1
H9SC H 0.0327 0.8354 0.4097 0.088 Uiso 0.354(3) 1 calc R U P B -1
C10S C 0.1293(10) 0.8101(12) 0.4530(4) 0.078(6) Uani 0.354(3) 1 d D U P B -1
H10C H 0.1366 0.7357 0.4455 0.093 Uiso 0.354(3) 1 calc R U P B -1
H10D H 0.0927 0.8098 0.4665 0.093 Uiso 0.354(3) 1 calc R U P B -1
C11S C 0.1867(7) 0.8502(10) 0.4754(4) 0.062(5) Uani 0.354(3) 1 d D U P B -1
H11C H 0.1917 0.8086 0.4970 0.074 Uiso 0.354(3) 1 calc R U P B -1
H11D H 0.2244 0.8391 0.4633 0.074 Uiso 0.354(3) 1 calc R U P B -1
C12S C 0.2309(8) 1.0019(14) 0.5016(5) 0.066(6) Uani 0.354(3) 1 d D U P B -1
H12D H 0.2604 1.0293 0.4861 0.100 Uiso 0.354(3) 1 calc R U P B -1
H12E H 0.2516 0.9475 0.5168 0.100 Uiso 0.354(3) 1 calc R U P B -1
H12F H 0.2167 1.0610 0.5154 0.100 Uiso 0.354(3) 1 calc R U P B -1
O1Q O 0.3364(9) 1.0894(14) 0.3248(5) 0.0169(15) Uani 0.146(3) 1 d D U P B -2
O2Q O 0.2628(10) 1.3346(14) 0.3066(6) 0.029(2) Uani 0.146(3) 1 d D U P B -2
C1Q C 0.3271(11) 1.0083(14) 0.3013(6) 0.028(2) Uani 0.146(3) 1 d D U P B -2
H1QA H 0.3642 0.9627 0.3024 0.042 Uiso 0.146(3) 1 calc R U P B -2
H1QB H 0.2910 0.9654 0.3065 0.042 Uiso 0.146(3) 1 calc R U P B -2
H1QC H 0.3192 1.0389 0.2783 0.042 Uiso 0.146(3) 1 calc R U P B -2
C2Q C 0.2860(9) 1.1568(14) 0.3247(6) 0.064(6) Uani 0.146(3) 1 d D U P B -2
H2QA H 0.2649 1.1461 0.3458 0.077 Uiso 0.146(3) 1 calc R U P B -2
H2QB H 0.2557 1.1412 0.3047 0.077 Uiso 0.146(3) 1 calc R U P B -2
C3Q C 0.3091(10) 1.2727(14) 0.3229(5) 0.035(3) Uani 0.146(3) 1 d D U P B -2
H3QA H 0.3203 1.3004 0.3464 0.042 Uiso 0.146(3) 1 calc R U P B -2
H3QB H 0.3467 1.2754 0.3103 0.042 Uiso 0.146(3) 1 calc R U P B -2
C4Q C 0.2779(13) 1.4411(14) 0.3064(8) 0.033(3) Uani 0.146(3) 1 d D U P B -2
H4QA H 0.2403 1.4834 0.2999 0.049 Uiso 0.146(3) 1 calc R U P B -2
H4QB H 0.3086 1.4536 0.2900 0.049 Uiso 0.146(3) 1 calc R U P B -2
H4QC H 0.2956 1.4625 0.3294 0.049 Uiso 0.146(3) 1 calc R U P B -2
O3Q O 0.283(2) 0.795(6) 0.326(2) 0.17(2) Uani 0.0730(17) 1 d D U P B -2
O4Q O 0.211(2) 0.655(5) 0.2580(9) 0.052(6) Uani 0.0730(17) 1 d D U P B -2
C5Q C 0.251(2) 0.871(4) 0.3424(10) 0.016(4) Uani 0.0730(17) 1 d D U P B -2
H5QA H 0.2785 0.9304 0.3497 0.024 Uiso 0.0730(17) 1 calc R U P B -2
H5QB H 0.2158 0.8970 0.3269 0.024 Uiso 0.0730(17) 1 calc R U P B -2
H5QC H 0.2347 0.8381 0.3626 0.024 Uiso 0.0730(17) 1 calc R U P B -2
C6Q C 0.251(3) 0.706(3) 0.3143(9) 0.049(7) Uani 0.0730(17) 1 d D U P B -2
H6QA H 0.2053 0.7192 0.3149 0.058 Uiso 0.0730(17) 1 calc R U P B -2
H6QB H 0.2625 0.6445 0.3294 0.058 Uiso 0.0730(17) 1 calc R U P B -2
C7Q C 0.265(2) 0.682(9) 0.2774(12) 0.069(11) Uani 0.0730(17) 1 d D U P B -2
H7QA H 0.2842 0.7451 0.2674 0.083 Uiso 0.0730(17) 1 calc R U P B -2
H7QB H 0.2948 0.6212 0.2774 0.083 Uiso 0.0730(17) 1 calc R U P B -2
C8Q C 0.215(3) 0.651(5) 0.2233(9) 0.026(5) Uani 0.0730(17) 1 d D U P B -2
H8QA H 0.1739 0.6319 0.2117 0.039 Uiso 0.0730(17) 1 calc R U P B -2
H8QB H 0.2275 0.7213 0.2152 0.039 Uiso 0.0730(17) 1 calc R U P B -2
H8QC H 0.2456 0.5969 0.2183 0.039 Uiso 0.0730(17) 1 calc R U P B -2
O5Q O 0.0624(12) 0.8860(19) 0.3863(8) 0.053(3) Uani 0.146(3) 1 d D U P B -2
O6Q O 0.1487(15) 0.885(2) 0.4485(7) 0.060(3) Uani 0.146(3) 1 d D U P B -2
C9Q C 0.0045(15) 0.895(4) 0.3689(10) 0.059(5) Uani 0.146(3) 1 d D U P B -2
H9QA H 0.0043 0.9548 0.3526 0.088 Uiso 0.146(3) 1 calc R U P B -2
H9QB H -0.0059 0.8284 0.3564 0.088 Uiso 0.146(3) 1 calc R U P B -2
H9QC H -0.0265 0.9085 0.3851 0.088 Uiso 0.146(3) 1 calc R U P B -2
C10Q C 0.0699(16) 0.806(3) 0.4101(10) 0.078(6) Uani 0.146(3) 1 d D U P B -2
H10A H 0.0584 0.7359 0.3991 0.093 Uiso 0.146(3) 1 calc R U P B -2
H10B H 0.0423 0.8182 0.4285 0.093 Uiso 0.146(3) 1 calc R U P B -2
C11Q C 0.1387(14) 0.803(3) 0.4255(8) 0.062(5) Uani 0.146(3) 1 d D U P B -2
H11A H 0.1478 0.7334 0.4372 0.074 Uiso 0.146(3) 1 calc R U P B -2
H11B H 0.1668 0.8104 0.4070 0.074 Uiso 0.146(3) 1 calc R U P B -2
C12Q C 0.165(2) 0.855(4) 0.4818(7) 0.066(6) Uani 0.146(3) 1 d D U P B -2
H12A H 0.1708 0.9192 0.4962 0.100 Uiso 0.146(3) 1 calc R U P B -2
H12B H 0.1313 0.8111 0.4898 0.100 Uiso 0.146(3) 1 calc R U P B -2
H12C H 0.2035 0.8135 0.4831 0.100 Uiso 0.146(3) 1 calc R U P B -2


_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 N3 2.557(4) . ?
Ce1 O2 2.583(4) . ?
Ce1 N5 2.645(4) . ?
Ce1 O1 2.652(4) . ?
Ce1 N1 2.728(4) . ?
Ce1 S1 2.8820(13) . ?
Ce1 S2 2.8884(13) . ?
Ce1 S3 2.9346(11) . ?
S1 C1 1.752(6) . ?
S2 C14 1.753(5) . ?
S3 C27 1.765(4) . ?
O1 C41 1.397(7) . ?
O1 C41' 1.403(7) . ?
O1 C40 1.426(6) . ?
O2 C42' 1.403(7) . ?
O2 C42 1.403(7) . ?
O2 C43 1.434(7) . ?
N1 C7 1.334(7) . ?
N1 C8 1.409(7) . ?
N2 C13 1.376(9) . ?
N2 C7 1.377(7) . ?
N2 H2A 0.8800 . ?
N3 C20 1.319(6) . ?
N3 C21 1.390(6) . ?
N4 C20 1.357(7) . ?
N4 C26 1.369(7) . ?
N4 H4A 0.8800 . ?
N5 C33 1.329(6) . ?
N5 C34 1.405(6) . ?
N6 C33 1.362(5) . ?
N6 C39 1.394(6) . ?
N6 H6A 0.8800 . ?
C1 C2 1.412(9) . ?
C1 C6 1.418(9) . ?
C2 C3 1.392(9) . ?
C2 H2B 0.9500 . ?
C3 C4 1.350(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 H4B 0.9500 . ?
C5 C6 1.405(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.457(9) . ?
C8 C9 1.389(9) . ?
C8 C13 1.403(7) . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.402(10) . ?
C10 H10E 0.9500 . ?
C11 C12 1.359(11) . ?
C11 H11E 0.9500 . ?
C12 C13 1.378(9) . ?
C12 H12G 0.9500 . ?
C14 C15 1.408(7) . ?
C14 C19 1.412(7) . ?
C15 C16 1.368(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.405(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.472(7) . ?
C21 C26 1.384(7) . ?
C21 C22 1.399(7) . ?
C22 C23 1.377(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(8) . ?
C25 H25A 0.9500 . ?
C27 C28 1.401(6) . ?
C27 C32 1.409(6) . ?
C28 C29 1.382(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.399(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.470(6) . ?
C34 C39 1.394(6) . ?
C34 C35 1.394(7) . ?
C35 C36 1.388(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.409(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.372(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.401(6) . ?
C38 H38A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.48(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41' C42' 1.48(2) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1S C2S 1.369(7) . ?
O1S C1S 1.377(7) . ?
O2S C3S 1.369(7) . ?
O2S C4S 1.368(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.529(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O3S C6S 1.369(8) . ?
O3S C5S 1.370(8) . ?
O4S C7S 1.368(8) . ?
O4S C8S 1.371(8) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.527(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O5S C10S 1.360(7) . ?
O5S C9S 1.369(7) . ?
O6S C11S 1.368(7) . ?
O6S C12S 1.372(7) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.528(9) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
O1Q C1Q 1.367(8) . ?
O1Q C2Q 1.372(8) . ?
O2Q C4Q 1.367(8) . ?
O2Q C3Q 1.370(8) . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C2Q C3Q 1.530(10) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?
O3Q C6Q 1.367(8) . ?
O3Q C5Q 1.367(8) . ?
O4Q C7Q 1.369(8) . ?
O4Q C8Q 1.370(8) . ?
C5Q H5QA 0.9800 . ?
C5Q H5QB 0.9800 . ?
C5Q H5QC 0.9800 . ?
C6Q C7Q 1.541(10) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
O5Q C9Q 1.370(8) . ?
O5Q C10Q 1.366(8) . ?
O6Q C11Q 1.369(8) . ?
O6Q C12Q 1.370(8) . ?
C9Q H9QA 0.9800 . ?
C9Q H9QB 0.9800 . ?
C9Q H9QC 0.9800 . ?
C10Q C11Q 1.547(10) . ?
C10Q H10A 0.9900 . ?
C10Q H10B 0.9900 . ?
C11Q H11A 0.9900 . ?
C11Q H11B 0.9900 . ?
C12Q H12A 0.9800 . ?
C12Q H12B 0.9800 . ?
C12Q H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ce1 O2 144.78(12) . . ?
N3 Ce1 N5 83.38(12) . . ?
O2 Ce1 N5 107.19(12) . . ?
N3 Ce1 O1 150.22(12) . . ?
O2 Ce1 O1 61.06(11) . . ?
N5 Ce1 O1 71.24(12) . . ?
N3 Ce1 N1 80.60(13) . . ?
O2 Ce1 N1 74.37(12) . . ?
N5 Ce1 N1 150.79(13) . . ?
O1 Ce1 N1 128.93(12) . . ?
N3 Ce1 S1 106.39(9) . . ?
O2 Ce1 S1 88.37(10) . . ?
N5 Ce1 S1 137.80(9) . . ?
O1 Ce1 S1 83.82(9) . . ?
N1 Ce1 S1 70.65(10) . . ?
N3 Ce1 S2 73.85(9) . . ?
O2 Ce1 S2 76.33(9) . . ?
N5 Ce1 S2 76.09(9) . . ?
O1 Ce1 S2 113.20(9) . . ?
N1 Ce1 S2 76.07(10) . . ?
S1 Ce1 S2 146.07(4) . . ?
N3 Ce1 S3 78.23(9) . . ?
O2 Ce1 S3 136.91(9) . . ?
N5 Ce1 S3 71.82(9) . . ?
O1 Ce1 S3 79.20(8) . . ?
N1 Ce1 S3 127.59(10) . . ?
S1 Ce1 S3 70.40(3) . . ?
S2 Ce1 S3 139.35(3) . . ?
C1 S1 Ce1 103.1(2) . . ?
C14 S2 Ce1 104.17(17) . . ?
C27 S3 Ce1 101.85(15) . . ?
C41 O1 C40 118.3(6) . . ?
C41' O1 C40 109.5(6) . . ?
C41 O1 Ce1 110.3(5) . . ?
C41' O1 Ce1 122.3(5) . . ?
C40 O1 Ce1 127.5(3) . . ?
C42' O2 C43 114.9(10) . . ?
C42 O2 C43 110.3(10) . . ?
C42' O2 Ce1 118.3(11) . . ?
C42 O2 Ce1 122.7(8) . . ?
C43 O2 Ce1 126.7(4) . . ?
C7 N1 C8 105.9(4) . . ?
C7 N1 Ce1 123.1(4) . . ?
C8 N1 Ce1 131.0(3) . . ?
C13 N2 C7 109.1(5) . . ?
C13 N2 H2A 125.5 . . ?
C7 N2 H2A 125.5 . . ?
C20 N3 C21 105.8(4) . . ?
C20 N3 Ce1 130.0(3) . . ?
C21 N3 Ce1 123.5(3) . . ?
C20 N4 C26 108.6(4) . . ?
C20 N4 H4A 125.7 . . ?
C26 N4 H4A 125.7 . . ?
C33 N5 C34 105.5(4) . . ?
C33 N5 Ce1 128.8(3) . . ?
C34 N5 Ce1 123.8(3) . . ?
C33 N6 C39 107.4(4) . . ?
C33 N6 H6A 126.3 . . ?
C39 N6 H6A 126.3 . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 S1 118.5(5) . . ?
C6 C1 S1 125.2(4) . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2B 119.1 . . ?
C1 C2 H2B 119.1 . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4B 120.6 . . ?
C5 C4 H4B 120.6 . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 C7 117.0(6) . . ?
C1 C6 C7 122.9(5) . . ?
N1 C7 N2 110.6(5) . . ?
N1 C7 C6 130.2(5) . . ?
N2 C7 C6 119.2(5) . . ?
C9 C8 C13 118.6(5) . . ?
C9 C8 N1 131.9(4) . . ?
C13 C8 N1 109.5(5) . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C9 C10 C11 121.9(7) . . ?
C9 C10 H10E 119.0 . . ?
C11 C10 H10E 119.0 . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11E 119.3 . . ?
C10 C11 H11E 119.3 . . ?
C11 C12 C13 116.3(6) . . ?
C11 C12 H12G 121.9 . . ?
C13 C12 H12G 121.9 . . ?
N2 C13 C12 131.1(6) . . ?
N2 C13 C8 105.0(5) . . ?
C12 C13 C8 123.9(7) . . ?
C15 C14 C19 116.8(5) . . ?
C15 C14 S2 118.4(4) . . ?
C19 C14 S2 124.8(4) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 121.5(6) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 120.1(5) . . ?
C18 C19 C20 115.5(5) . . ?
C14 C19 C20 124.4(5) . . ?
N3 C20 N4 111.0(4) . . ?
N3 C20 C19 128.0(5) . . ?
N4 C20 C19 120.9(5) . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 N3 109.6(4) . . ?
C22 C21 N3 130.9(5) . . ?
C23 C22 C21 117.4(5) . . ?
C23 C22 H22A 121.3 . . ?
C21 C22 H22A 121.3 . . ?
C22 C23 C24 122.5(5) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 H25A 121.6 . . ?
C26 C25 H25A 121.6 . . ?
N4 C26 C21 105.0(4) . . ?
N4 C26 C25 132.2(5) . . ?
C21 C26 C25 122.8(5) . . ?
C28 C27 C32 117.8(4) . . ?
C28 C27 S3 119.0(3) . . ?
C32 C27 S3 123.2(3) . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 118.5(4) . . ?
C29 C30 H30A 120.8 . . ?
C31 C30 H30A 120.8 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C27 119.9(4) . . ?
C31 C32 C33 117.0(4) . . ?
C27 C32 C33 123.0(4) . . ?
N5 C33 N6 112.2(4) . . ?
N5 C33 C32 126.3(4) . . ?
N6 C33 C32 121.0(4) . . ?
C39 C34 C35 120.4(4) . . ?
C39 C34 N5 109.3(4) . . ?
C35 C34 N5 130.4(4) . . ?
C36 C35 C34 117.4(5) . . ?
C36 C35 H35A 121.3 . . ?
C34 C35 H35A 121.3 . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C38 C37 C36 121.8(4) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 116.4(5) . . ?
C37 C38 H38A 121.8 . . ?
C39 C38 H38A 121.8 . . ?
C34 C39 N6 105.6(4) . . ?
C34 C39 C38 122.6(4) . . ?
N6 C39 C38 131.7(4) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 111.4(16) . . ?
O1 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
O1 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
O2 C42 C41 109.5(15) . . ?
O2 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O2 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O1 C41' C42' 109.6(14) . . ?
O1 C41' H41C 109.7 . . ?
C42' C41' H41C 109.7 . . ?
O1 C41' H41D 109.7 . . ?
C42' C41' H41D 109.7 . . ?
H41C C41' H41D 108.2 . . ?
O2 C42' C41' 113.0(17) . . ?
O2 C42' H42C 109.0 . . ?
C41' C42' H42C 109.0 . . ?
O2 C42' H42D 109.0 . . ?
C41' C42' H42D 109.0 . . ?
H42C C42' H42D 107.8 . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2S O1S C1S 114.0(7) . . ?
C3S O2S C4S 116.6(8) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 112.3(8) . . ?
O1S C2S H2SA 109.1 . . ?
C3S C2S H2SA 109.1 . . ?
O1S C2S H2SB 109.1 . . ?
C3S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.9 . . ?
O2S C3S C2S 110.3(8) . . ?
O2S C3S H3SA 109.6 . . ?
C2S C3S H3SA 109.6 . . ?
O2S C3S H3SB 109.6 . . ?
C2S C3S H3SB 109.6 . . ?
H3SA C3S H3SB 108.1 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6S O3S C5S 113.8(10) . . ?
C7S O4S C8S 115.3(10) . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C6S C7S 110.1(11) . . ?
O3S C6S H6SA 109.6 . . ?
C7S C6S H6SA 109.6 . . ?
O3S C6S H6SB 109.6 . . ?
C7S C6S H6SB 109.6 . . ?
H6SA C6S H6SB 108.1 . . ?
O4S C7S C6S 109.6(11) . . ?
O4S C7S H7SA 109.8 . . ?
C6S C7S H7SA 109.8 . . ?
O4S C7S H7SB 109.8 . . ?
C6S C7S H7SB 109.8 . . ?
H7SA C7S H7SB 108.2 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S O5S C9S 118.0(9) . . ?
C11S O6S C12S 115.1(9) . . ?
O5S C9S H9SA 109.5 . . ?
O5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
O5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O5S C10S C11S 110.3(8) . . ?
O5S C10S H10C 109.6 . . ?
C11S C10S H10C 109.6 . . ?
O5S C10S H10D 109.6 . . ?
C11S C10S H10D 109.6 . . ?
H10C C10S H10D 108.1 . . ?
O6S C11S C10S 110.4(9) . . ?
O6S C11S H11C 109.6 . . ?
C10S C11S H11C 109.6 . . ?
O6S C11S H11D 109.6 . . ?
C10S C11S H11D 109.6 . . ?
H11C C11S H11D 108.1 . . ?
O6S C12S H12D 109.5 . . ?
O6S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
O6S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
C1Q O1Q C2Q 112.7(10) . . ?
C4Q O2Q C3Q 112.7(10) . . ?
O1Q C1Q H1QA 109.5 . . ?
O1Q C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
O1Q C1Q H1QC 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
O1Q C2Q C3Q 108.6(11) . . ?
O1Q C2Q H2QA 110.0 . . ?
C3Q C2Q H2QA 110.0 . . ?
O1Q C2Q H2QB 110.0 . . ?
C3Q C2Q H2QB 110.0 . . ?
H2QA C2Q H2QB 108.4 . . ?
O2Q C3Q C2Q 109.1(11) . . ?
O2Q C3Q H3QA 109.9 . . ?
C2Q C3Q H3QA 109.9 . . ?
O2Q C3Q H3QB 109.9 . . ?
C2Q C3Q H3QB 109.9 . . ?
H3QA C3Q H3QB 108.3 . . ?
O2Q C4Q H4QA 109.5 . . ?
O2Q C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
O2Q C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C6Q O3Q C5Q 116.4(11) . . ?
C7Q O4Q C8Q 115.3(11) . . ?
O3Q C5Q H5QA 109.5 . . ?
O3Q C5Q H5QB 109.5 . . ?
H5QA C5Q H5QB 109.5 . . ?
O3Q C5Q H5QC 109.5 . . ?
H5QA C5Q H5QC 109.5 . . ?
H5QB C5Q H5QC 109.5 . . ?
O3Q C6Q C7Q 109.5(11) . . ?
O3Q C6Q H6QA 109.8 . . ?
C7Q C6Q H6QA 109.8 . . ?
O3Q C6Q H6QB 109.8 . . ?
C7Q C6Q H6QB 109.8 . . ?
H6QA C6Q H6QB 108.2 . . ?
O4Q C7Q C6Q 109.4(11) . . ?
O4Q C7Q H7QA 109.8 . . ?
C6Q C7Q H7QA 109.8 . . ?
O4Q C7Q H7QB 109.8 . . ?
C6Q C7Q H7QB 109.8 . . ?
H7QA C7Q H7QB 108.2 . . ?
O4Q C8Q H8QA 109.5 . . ?
O4Q C8Q H8QB 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
O4Q C8Q H8QC 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C9Q O5Q C10Q 116.3(11) . . ?
C11Q O6Q C12Q 115.4(11) . . ?
O5Q C9Q H9QA 109.5 . . ?
O5Q C9Q H9QB 109.5 . . ?
H9QA C9Q H9QB 109.5 . . ?
O5Q C9Q H9QC 109.5 . . ?
H9QA C9Q H9QC 109.5 . . ?
H9QB C9Q H9QC 109.5 . . ?
O5Q C10Q C11Q 109.2(11) . . ?
O5Q C10Q H10A 109.8 . . ?
C11Q C10Q H10A 109.8 . . ?
O5Q C10Q H10B 109.8 . . ?
C11Q C10Q H10B 109.8 . . ?
H10A C10Q H10B 108.3 . . ?
O6Q C11Q C10Q 108.9(11) . . ?
O6Q C11Q H11A 109.9 . . ?
C10Q C11Q H11A 109.9 . . ?
O6Q C11Q H11B 109.9 . . ?
C10Q C11Q H11B 109.9 . . ?
H11A C11Q H11B 108.3 . . ?
O6Q C12Q H12A 109.5 . . ?
O6Q C12Q H12B 109.5 . . ?
H12A C12Q H12B 109.5 . . ?
O6Q C12Q H12C 109.5 . . ?
H12A C12Q H12C 109.5 . . ?
H12B C12Q H12C 109.5 . . ?

_refine_diff_density_max         1.886
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_cessnm
_database_code_depnum_ccdc_archive 'CCDC 1907217'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G.A. Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39 Ce N3 O3 S6'
_chemical_formula_weight         1002.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0364(5)
_cell_length_b                   21.7390(8)
_cell_length_c                   25.9182(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8472.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.60

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81561
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10099
_reflns_number_gt                7946
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0441P)²+6.5282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10099
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.39109(2) 0.20024(2) 0.40763(2) 0.01384(6) Uani 1 1 d . . . . .
S1 S 0.31201(5) 0.09599(4) 0.45678(3) 0.01838(16) Uani 1 1 d . . . . .
S2 S 0.57731(6) 0.05168(4) 0.53165(3) 0.02181(17) Uani 1 1 d . . . . .
S3 S 0.53200(6) 0.28958(4) 0.41654(3) 0.02154(18) Uani 1 1 d . . . . .
S4 S 0.62222(5) 0.19121(4) 0.26043(3) 0.02043(17) Uani 1 1 d . . . . .
S5 S 0.28431(5) 0.13299(4) 0.33514(3) 0.01887(17) Uani 1 1 d . . . . .
S6 S 0.27019(6) 0.32125(4) 0.24835(3) 0.02140(17) Uani 1 1 d . . . . .
O1 O 0.36338(15) 0.24862(10) 0.49655(8) 0.0216(5) Uani 1 1 d . . . . .
O2 O 0.23138(15) 0.24804(10) 0.42623(9) 0.0218(5) Uani 1 1 d . . . . .
N1 N 0.52385(17) 0.13740(12) 0.46878(10) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.50685(17) 0.18113(12) 0.33385(10) 0.0161(5) Uani 1 1 d . . . . .
N3 N 0.33949(17) 0.27808(11) 0.33225(10) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.3346(2) 0.11002(14) 0.52252(12) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.2638(2) 0.11558(15) 0.55775(13) 0.0236(7) Uani 1 1 d . . . . .
H2A H 0.2045 0.1125 0.5454 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2781(2) 0.12531(16) 0.60972(13) 0.0256(7) Uani 1 1 d . . . . .
H3A H 0.2289 0.1290 0.6325 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3639(2) 0.12970(16) 0.62869(13) 0.0261(8) Uani 1 1 d . . . . .
H4A H 0.3738 0.1365 0.6644 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4350(2) 0.12414(15) 0.59534(12) 0.0216(7) Uani 1 1 d . . . . .
H5A H 0.4939 0.1267 0.6085 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4217(2) 0.11479(14) 0.54241(13) 0.0185(6) Uani 1 1 d . . . . .
C7 C 0.5018(2) 0.10693(14) 0.51047(12) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.6462(2) 0.07017(15) 0.48058(12) 0.0198(7) Uani 1 1 d . . . . .
C9 C 0.6081(2) 0.11808(14) 0.45185(12) 0.0182(6) Uani 1 1 d . . . . .
C10 C 0.6562(2) 0.14276(15) 0.41032(12) 0.0196(7) Uani 1 1 d . . . . .
H10A H 0.6339 0.1771 0.3917 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7361(2) 0.11644(16) 0.39709(13) 0.0228(7) Uani 1 1 d . . . . .
H11A H 0.7680 0.1321 0.3683 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7716(2) 0.06724(16) 0.42496(14) 0.0260(7) Uani 1 1 d . . . . .
H12A H 0.8263 0.0494 0.4144 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7282(2) 0.04445(15) 0.46747(13) 0.0234(7) Uani 1 1 d . . . . .
H13A H 0.7533 0.0121 0.4874 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5354(2) 0.32293(14) 0.35495(13) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.5333(2) 0.38753(15) 0.35168(15) 0.0268(8) Uani 1 1 d . . . . .
H15A H 0.5309 0.4111 0.3825 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5347(2) 0.41755(16) 0.30473(16) 0.0305(9) Uani 1 1 d . . . . .
H16A H 0.5321 0.4612 0.3038 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5400(2) 0.38483(16) 0.25889(15) 0.0283(8) Uani 1 1 d . . . . .
H17A H 0.5408 0.4057 0.2267 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5440(2) 0.32121(16) 0.26091(14) 0.0241(7) Uani 1 1 d . . . . .
H18A H 0.5483 0.2985 0.2297 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5417(2) 0.28958(14) 0.30825(13) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.5496(2) 0.22219(15) 0.30590(12) 0.0184(6) Uani 1 1 d . . . . .
C21 C 0.5933(2) 0.11773(14) 0.27988(12) 0.0176(6) Uani 1 1 d . . . . .
C22 C 0.5312(2) 0.12135(14) 0.32001(12) 0.0165(6) Uani 1 1 d . . . . .
C23 C 0.5007(2) 0.06739(14) 0.34350(12) 0.0182(6) Uani 1 1 d . . . . .
H23A H 0.4586 0.0690 0.3708 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5331(2) 0.01195(15) 0.32602(13) 0.0227(7) Uani 1 1 d . . . . .
H24A H 0.5137 -0.0251 0.3419 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5943(2) 0.00901(15) 0.28530(14) 0.0241(7) Uani 1 1 d . . . . .
H25A H 0.6148 -0.0300 0.2738 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6254(2) 0.06136(15) 0.26161(13) 0.0224(7) Uani 1 1 d . . . . .
H26A H 0.6670 0.0594 0.2340 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3347(2) 0.14795(14) 0.27560(12) 0.0186(6) Uani 1 1 d . . . . .
C28 C 0.3610(2) 0.09840(15) 0.24432(12) 0.0211(7) Uani 1 1 d . . . . .
H28A H 0.3494 0.0578 0.2560 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4028(2) 0.10599(17) 0.19757(13) 0.0258(8) Uani 1 1 d . . . . .
H29A H 0.4213 0.0711 0.1783 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4179(2) 0.16528(16) 0.17853(13) 0.0251(7) Uani 1 1 d . . . . .
H30A H 0.4472 0.1712 0.1464 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3897(2) 0.21519(16) 0.20721(13) 0.0211(7) Uani 1 1 d . . . . .
H31A H 0.3977 0.2555 0.1938 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3493(2) 0.20766(14) 0.25573(12) 0.0170(6) Uani 1 1 d . . . . .
C33 C 0.3242(2) 0.26424(14) 0.28387(12) 0.0169(6) Uani 1 1 d . . . . .
C34 C 0.2713(2) 0.36902(14) 0.30163(13) 0.0198(7) Uani 1 1 d . . . . .
C35 C 0.3110(2) 0.33837(14) 0.34302(13) 0.0191(7) Uani 1 1 d . . . . .
C36 C 0.3215(2) 0.36885(15) 0.39013(13) 0.0228(7) Uani 1 1 d . . . . .
H36A H 0.3498 0.3492 0.4185 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2897(2) 0.42840(16) 0.39443(14) 0.0261(8) Uani 1 1 d . . . . .
H37A H 0.2956 0.4495 0.4264 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2490(2) 0.45825(15) 0.35283(14) 0.0275(8) Uani 1 1 d . . . . .
H38A H 0.2277 0.4991 0.3569 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2395(2) 0.42916(16) 0.30636(14) 0.0256(7) Uani 1 1 d . . . . .
H39A H 0.2120 0.4493 0.2780 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4315(2) 0.26970(17) 0.53090(13) 0.0281(8) Uani 1 1 d . . . . .
H40A H 0.4163 0.2580 0.5663 0.042 Uiso 1 1 calc R U . . .
H40B H 0.4364 0.3146 0.5285 0.042 Uiso 1 1 calc R U . . .
H40C H 0.4884 0.2509 0.5213 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2782(2) 0.27317(16) 0.51176(13) 0.0251(7) Uani 1 1 d . . . . .
H41A H 0.2776 0.3183 0.5068 0.030 Uiso 1 1 calc R U . . .
H41B H 0.2675 0.2645 0.5487 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2069(2) 0.24419(16) 0.47978(13) 0.0259(8) Uani 1 1 d . . . . .
H42A H 0.1993 0.2006 0.4899 0.031 Uiso 1 1 calc R U . . .
H42B H 0.1498 0.2657 0.4855 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1553(2) 0.24392(18) 0.39326(15) 0.0320(8) Uani 1 1 d . . . . .
H43A H 0.1150 0.2783 0.4004 0.048 Uiso 1 1 calc R U . . .
H43B H 0.1243 0.2050 0.3996 0.048 Uiso 1 1 calc R U . . .
H43C H 0.1744 0.2457 0.3571 0.048 Uiso 1 1 calc R U . . .
O1S O 0.4805(2) 0.51645(18) 0.43472(17) 0.0735(11) Uani 1 1 d . . . . .
C1S C 0.4784(4) 0.5264(2) 0.4873(2) 0.0688(16) Uani 1 1 d . . . . .
H1SA H 0.4161 0.5303 0.4992 0.083 Uiso 1 1 calc R U . . .
H1SB H 0.5102 0.5649 0.4958 0.083 Uiso 1 1 calc R U . . .
C2S C 0.4339(4) 0.5627(2) 0.4059(2) 0.0694(18) Uani 1 1 d . . . . .
H2SA H 0.4341 0.5518 0.3692 0.104 Uiso 1 1 calc R U . . .
H2SB H 0.4633 0.6025 0.4107 0.104 Uiso 1 1 calc R U . . .
H2SC H 0.3724 0.5654 0.4183 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.567(2) . ?
Ce1 N2 2.619(3) . ?
Ce1 O2 2.661(2) . ?
Ce1 N3 2.699(3) . ?
Ce1 S1 2.8587(8) . ?
Ce1 S5 2.8714(8) . ?
Ce1 S3 2.8836(8) . ?
Ce1 N1 2.892(3) . ?
S1 C1 1.764(3) . ?
S2 C8 1.728(3) . ?
S2 C7 1.742(3) . ?
S3 C14 1.754(3) . ?
S4 C21 1.731(3) . ?
S4 C20 1.742(3) . ?
S5 C27 1.750(3) . ?
S6 C34 1.728(3) . ?
S6 C33 1.744(3) . ?
O1 C40 1.433(4) . ?
O1 C41 1.442(4) . ?
O2 C43 1.431(4) . ?
O2 C42 1.438(4) . ?
N1 C7 1.310(4) . ?
N1 C9 1.405(4) . ?
N2 C20 1.317(4) . ?
N2 C22 1.397(4) . ?
N3 C33 1.310(4) . ?
N3 C35 1.407(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.411(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.472(4) . ?
C8 C13 1.396(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.375(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.396(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.407(4) . ?
C14 C19 1.414(5) . ?
C15 C16 1.381(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.407(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.471(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.377(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.405(4) . ?
C27 C32 1.413(4) . ?
C28 C29 1.375(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.406(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.479(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.397(4) . ?
C35 C36 1.398(5) . ?
C36 C37 1.385(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.399(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.368(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.495(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1S C1S 1.379(6) . ?
O1S C2S 1.435(6) . ?
C1S C1S 1.476(11) 5_666 ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 N2 145.92(8) . . ?
O1 Ce1 O2 62.02(7) . . ?
N2 Ce1 O2 142.57(7) . . ?
O1 Ce1 N3 110.26(7) . . ?
N2 Ce1 N3 76.23(8) . . ?
O2 Ce1 N3 68.09(7) . . ?
O1 Ce1 S1 81.79(5) . . ?
N2 Ce1 S1 118.43(6) . . ?
O2 Ce1 S1 81.57(5) . . ?
N3 Ce1 S1 134.44(6) . . ?
O1 Ce1 S5 134.85(5) . . ?
N2 Ce1 S5 79.23(6) . . ?
O2 Ce1 S5 79.21(5) . . ?
N3 Ce1 S5 71.63(6) . . ?
S1 Ce1 S5 69.84(2) . . ?
O1 Ce1 S3 76.78(5) . . ?
N2 Ce1 S3 71.15(6) . . ?
O2 Ce1 S3 112.68(5) . . ?
N3 Ce1 S3 81.19(6) . . ?
S1 Ce1 S3 143.50(2) . . ?
S5 Ce1 S3 143.73(2) . . ?
O1 Ce1 N1 79.25(7) . . ?
N2 Ce1 N1 82.33(8) . . ?
O2 Ce1 N1 135.09(7) . . ?
N3 Ce1 N1 153.06(8) . . ?
S1 Ce1 N1 70.64(5) . . ?
S5 Ce1 N1 120.27(5) . . ?
S3 Ce1 N1 76.53(5) . . ?
C1 S1 Ce1 102.31(10) . . ?
C8 S2 C7 89.38(15) . . ?
C14 S3 Ce1 103.12(11) . . ?
C21 S4 C20 90.13(15) . . ?
C27 S5 Ce1 103.90(11) . . ?
C34 S6 C33 90.05(15) . . ?
C40 O1 C41 110.3(2) . . ?
C40 O1 Ce1 124.96(19) . . ?
C41 O1 Ce1 122.75(18) . . ?
C43 O2 C42 111.6(3) . . ?
C43 O2 Ce1 126.1(2) . . ?
C42 O2 Ce1 112.52(18) . . ?
C7 N1 C9 109.6(3) . . ?
C7 N1 Ce1 121.1(2) . . ?
C9 N1 Ce1 126.33(19) . . ?
C20 N2 C22 111.2(3) . . ?
C20 N2 Ce1 128.2(2) . . ?
C22 N2 Ce1 120.62(19) . . ?
C33 N3 C35 110.5(3) . . ?
C33 N3 Ce1 126.8(2) . . ?
C35 N3 Ce1 121.86(19) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 S1 119.7(3) . . ?
C6 C1 S1 123.0(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 123.1(3) . . ?
N1 C7 C6 127.8(3) . . ?
N1 C7 S2 116.3(2) . . ?
C6 C7 S2 115.9(2) . . ?
C13 C8 C9 122.0(3) . . ?
C13 C8 S2 128.5(3) . . ?
C9 C8 S2 109.5(2) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 N1 126.1(3) . . ?
C8 C9 N1 115.1(3) . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C8 118.1(3) . . ?
C12 C13 H13A 121.0 . . ?
C8 C13 H13A 121.0 . . ?
C15 C14 C19 117.5(3) . . ?
C15 C14 S3 117.8(3) . . ?
C19 C14 S3 124.7(2) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 C20 116.7(3) . . ?
C14 C19 C20 123.5(3) . . ?
N2 C20 C19 127.8(3) . . ?
N2 C20 S4 114.6(2) . . ?
C19 C20 S4 117.6(2) . . ?
C22 C21 C26 122.1(3) . . ?
C22 C21 S4 109.4(2) . . ?
C26 C21 S4 128.5(3) . . ?
N2 C22 C21 114.7(3) . . ?
N2 C22 C23 125.6(3) . . ?
C21 C22 C23 119.7(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C21 117.1(3) . . ?
C25 C26 H26A 121.4 . . ?
C21 C26 H26A 121.4 . . ?
C28 C27 C32 116.8(3) . . ?
C28 C27 S5 119.2(2) . . ?
C32 C27 S5 124.0(2) . . ?
C29 C28 C27 123.0(3) . . ?
C29 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 C33 117.0(3) . . ?
C27 C32 C33 123.0(3) . . ?
N3 C33 C32 128.2(3) . . ?
N3 C33 S6 115.1(2) . . ?
C32 C33 S6 116.7(2) . . ?
C35 C34 C39 121.7(3) . . ?
C35 C34 S6 109.3(2) . . ?
C39 C34 S6 129.0(3) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 N3 115.0(3) . . ?
C36 C35 N3 125.5(3) . . ?
C37 C36 C35 118.3(3) . . ?
C37 C36 H36A 120.9 . . ?
C35 C36 H36A 120.9 . . ?
C36 C37 C38 121.5(3) . . ?
C36 C37 H37A 119.2 . . ?
C38 C37 H37A 119.2 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C34 118.3(3) . . ?
C38 C39 H39A 120.8 . . ?
C34 C39 H39A 120.8 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 109.2(3) . . ?
O1 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O1 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O2 C42 C41 109.1(3) . . ?
O2 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O2 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1S O1S C2S 113.0(4) . . ?
O1S C1S C1S 108.0(5) . 5_666 ?
O1S C1S H1SA 110.1 . . ?
C1S C1S H1SA 110.1 5_666 . ?
O1S C1S H1SB 110.1 . . ?
C1S C1S H1SB 110.1 5_666 . ?
H1SA C1S H1SB 108.4 . . ?
O1S C2S H2SA 109.5 . . ?
O1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_refine_diff_density_max         1.563
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.122

