#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:18:36 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134139
loop_
_publ_author_name
'Gremillion, Alexander J.'
'Kumar, Hemant'
'Del Rosal, Iker'
'Kelley, Steven P.'
'Maron, Laurent'
'Gessner, Viktoria H.'
'Walensky, Justin R.'
_publ_section_title
;
 Cerium(III) yldiide complexes with divergent CO reactivity.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              752
_journal_page_last               755
_journal_paper_doi               10.1039/d4cc04562a
_journal_volume                  61
_journal_year                    2025
_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_properties_physical    Air-sensitive,Moisture-sensitive,radioactive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2684(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6645(5)
_cell_length_b                   13.3611(4)
_cell_length_c                   19.5603(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.77
_cell_volume                     4838.7(2)
_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)'
_diffrn_ambient_temperature      173.0
_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_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_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_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_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2028
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, THF, pentane'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.092
_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_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0339
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11103
_reflns_number_total             13528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04562a3.cif
_cod_data_source_block           s1
_cod_depositor_comments
'Adding full bibliography for 7134138--7134142.cif.'
_cod_database_code               7134139
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.837
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
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) . . ?
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) . ?
