#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:18:36 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134138.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_7134138
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, C3.5'
_chemical_formula_sum            'C54.5 H59 Ce P2 S'
_chemical_formula_weight         948.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.316(4)
_cell_angle_beta                 103.713(4)
_cell_angle_gamma                110.258(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1322(12)
_cell_length_b                   12.2852(13)
_cell_length_c                   18.985(2)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.15
_cell_volume                     2330.8(4)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56930
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.291
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1159
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0003P)²+77.1487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7598
_reflns_number_total             9843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04562a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134138--7134142.cif.'
_cod_original_formula_sum        'C54.50 H59 Ce P2 S'
_cod_database_code               7134138
_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_min   0.877
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.75375(7) 0.42234(7) 0.24280(4) 0.0295(2) Uani 1 1 d . . . . .
S1 S 0.8782(3) 0.3745(3) 0.38202(19) 0.0332(7) Uani 1 1 d . . . . .
P1 P 0.6978(3) 0.2415(3) 0.36423(18) 0.0266(7) Uani 1 1 d . . . . .
P2 P 0.4251(3) 0.1748(3) 0.25614(18) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.8429(13) 0.6694(12) 0.2563(9) 0.041(3) Uani 1 1 d . . . . .
C1S C -0.051(9) -0.036(8) 0.034(5) 0.17(3) Uiso 0.5 1 d . . P A .
C2 C 0.8492(13) 0.6471(11) 0.3288(9) 0.038(3) Uani 1 1 d . . . . .
C2S C -0.065(4) 0.061(3) -0.013(2) 0.131(11) Uiso 1 1 d . . . . .
C3 C 0.7178(13) 0.5953(11) 0.3330(7) 0.032(3) Uani 1 1 d . . . . .
C3S C -0.034(5) 0.093(5) -0.075(3) 0.092(14) Uiso 0.5 1 d . . P A -1
C4 C 0.6299(13) 0.5841(10) 0.2632(8) 0.034(3) Uani 1 1 d . . . . .
C4S C 0.083(4) 0.051(4) -0.094(2) 0.168(15) Uiso 1 1 d . . . A -1
C5 C 0.7081(14) 0.6298(12) 0.2154(8) 0.038(3) Uani 1 1 d . . . . .
C5S C 0.112(8) -0.034(8) -0.043(5) 0.16(3) Uiso 0.5 1 d . . P A -1
C6 C 0.9619(18) 0.7538(16) 0.2364(12) 0.069(5) Uani 1 1 d . . . . .
H6A H 1.039285 0.731903 0.253416 0.104 Uiso 1 1 calc R U . . .
H6B H 0.982595 0.834309 0.260125 0.104 Uiso 1 1 calc R U . . .
H6C H 0.940357 0.749472 0.182892 0.104 Uiso 1 1 calc R U . . .
C7 C 0.9764(16) 0.6879(15) 0.3916(10) 0.061(5) Uani 1 1 d . . . . .
H7A H 0.960023 0.644979 0.432032 0.092 Uiso 1 1 calc R U . . .
H7B H 1.005097 0.772533 0.409007 0.092 Uiso 1 1 calc R U . . .
H7C H 1.046345 0.672573 0.374462 0.092 Uiso 1 1 calc R U . . .
C8 C 0.6808(16) 0.5692(13) 0.4020(9) 0.046(4) Uani 1 1 d . . . . .
H8A H 0.637153 0.483824 0.398250 0.068 Uiso 1 1 calc R U . . .
H8B H 0.619564 0.607308 0.409313 0.068 Uiso 1 1 calc R U . . .
H8C H 0.761425 0.599198 0.443798 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4810(13) 0.5441(13) 0.2457(9) 0.045(4) Uani 1 1 d . . . . .
H9A H 0.439927 0.497070 0.196145 0.067 Uiso 1 1 calc R U . . .
H9B H 0.455895 0.613015 0.248023 0.067 Uiso 1 1 calc R U . . .
H9C H 0.449972 0.496221 0.281584 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6543(19) 0.6466(14) 0.1387(9) 0.057(4) Uani 1 1 d . . . . .
H10A H 0.722766 0.658628 0.112593 0.085 Uiso 1 1 calc R U . . .
H10B H 0.629398 0.715611 0.140529 0.085 Uiso 1 1 calc R U . . .
H10C H 0.575578 0.576548 0.112799 0.085 Uiso 1 1 calc R U . . .
C11 C 0.9000(14) 0.4493(13) 0.1353(8) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.7734(14) 0.3574(13) 0.0981(8) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.7689(14) 0.2579(12) 0.1321(8) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.8867(14) 0.2892(12) 0.1904(9) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.9681(12) 0.4084(13) 0.1931(8) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.9603(18) 0.5596(15) 0.1056(10) 0.061(5) Uani 1 1 d . . . . .
H16A H 0.896937 0.599200 0.095256 0.091 Uiso 1 1 calc R U . . .
H16B H 0.980755 0.538910 0.060199 0.091 Uiso 1 1 calc R U . . .
H16C H 1.042602 0.612365 0.142180 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6856(19) 0.3664(18) 0.0288(9) 0.063(5) Uani 1 1 d . . . . .
H17A H 0.601938 0.297214 0.014673 0.095 Uiso 1 1 calc R U . . .
H17B H 0.730250 0.370159 -0.010129 0.095 Uiso 1 1 calc R U . . .
H17C H 0.666271 0.437816 0.035996 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6617(18) 0.1365(13) 0.1068(10) 0.059(5) Uani 1 1 d . . . . .
H18A H 0.656346 0.095400 0.148972 0.089 Uiso 1 1 calc R U . . .
H18B H 0.683283 0.092186 0.069844 0.089 Uiso 1 1 calc R U . . .
H18C H 0.575736 0.142836 0.085273 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9293(18) 0.2053(16) 0.2364(11) 0.060(5) Uani 1 1 d . . . . .
H19A H 0.978930 0.247114 0.286665 0.089 Uiso 1 1 calc R U . . .
H19B H 0.986328 0.176309 0.214562 0.089 Uiso 1 1 calc R U . . .
H19C H 0.850019 0.138662 0.237415 0.089 Uiso 1 1 calc R U . . .
C20 C 1.1016(15) 0.4737(15) 0.2449(11) 0.058(5) Uani 1 1 d . . . . .
H20A H 1.112972 0.556029 0.258057 0.088 Uiso 1 1 calc R U . . .
H20B H 1.170184 0.470272 0.221514 0.088 Uiso 1 1 calc R U . . .
H20C H 1.110310 0.438109 0.289366 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5894(12) 0.2492(11) 0.2871(7) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.7283(11) 0.1032(10) 0.3654(7) 0.029(3) Uani 1 1 d . . . . .
C23 C 0.7991(13) 0.0846(12) 0.4297(9) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.831352 0.142438 0.472923 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8244(16) -0.0202(15) 0.4320(11) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.873282 -0.033698 0.476517 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7774(15) -0.1020(14) 0.3691(12) 0.058(5) Uani 1 1 d . . . . .
H25 H 0.795700 -0.172027 0.369140 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7038(15) -0.0826(12) 0.3060(11) 0.056(5) Uani 1 1 d . . . . .
H26 H 0.668090 -0.141569 0.263210 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6801(13) 0.0199(12) 0.3028(9) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.631175 0.032708 0.258118 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6466(13) 0.2484(11) 0.4491(7) 0.031(3) Uani 1 1 d . . . . .
C29 C 0.7037(14) 0.3473(12) 0.5042(7) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.777538 0.412728 0.500728 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6528(18) 0.3512(15) 0.5649(8) 0.052(4) Uani 1 1 d . . . . .
H30 H 0.690075 0.419703 0.601799 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5442(16) 0.2506(15) 0.5706(9) 0.048(4) Uani 1 1 d . . . . .
H31 H 0.508786 0.251487 0.611384 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4931(14) 0.1556(13) 0.5180(8) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.421079 0.088841 0.521852 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5428(13) 0.1523(11) 0.4580(8) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.504997 0.082742 0.422003 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3558(12) 0.2347(12) 0.1787(7) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.2305(14) 0.2404(13) 0.1680(8) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.179335 0.210889 0.200735 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1795(16) 0.2883(16) 0.1103(9) 0.052(4) Uani 1 1 d . . . . .
H36 H 0.093557 0.291566 0.103888 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2512(17) 0.3314(17) 0.0622(9) 0.056(4) Uani 1 1 d . . . . .
H37 H 0.216040 0.365591 0.023195 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3754(16) 0.3247(14) 0.0710(8) 0.048(4) Uani 1 1 d . . . . .
H38 H 0.423752 0.351413 0.036507 0.057 Uiso 1 1 calc R U . . .
C39 C 0.4300(14) 0.2792(12) 0.1297(8) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.516992 0.278156 0.136650 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3240(12) 0.1820(12) 0.3191(7) 0.033(3) Uani 1 1 d . . . . .
C41 C 0.3648(13) 0.2864(11) 0.3661(7) 0.034(3) Uani 1 1 d . . . . .
H41 H 0.445967 0.348192 0.367746 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2897(15) 0.3027(13) 0.4109(8) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.318779 0.375412 0.443223 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1693(15) 0.2108(15) 0.4086(9) 0.050(4) Uani 1 1 d . . . . .
H43 H 0.116509 0.220708 0.439422 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1292(15) 0.1058(14) 0.3606(9) 0.047(4) Uani 1 1 d . . . . .
H44 H 0.048722 0.042755 0.358673 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2068(13) 0.0926(11) 0.3153(8) 0.037(3) Uani 1 1 d . . . . .
H45 H 0.178049 0.021349 0.281634 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3677(12) 0.0183(11) 0.2201(7) 0.033(3) Uani 1 1 d . . . . .
C47 C 0.3580(14) -0.0652(11) 0.2672(9) 0.040(3) Uani 1 1 d . . . . .
H47 H 0.369173 -0.041729 0.317937 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3317(14) -0.1833(12) 0.2399(9) 0.044(4) Uani 1 1 d . . . . .
H48 H 0.323975 -0.239466 0.271969 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3177(16) -0.2163(13) 0.1689(10) 0.052(4) Uani 1 1 d . . . . .
H49 H 0.299494 -0.296308 0.150966 0.062 Uiso 1 1 calc R U . . .
C50 C 0.329(2) -0.1363(15) 0.1209(11) 0.068(5) Uani 1 1 d . . . . .
H50 H 0.322230 -0.160023 0.070861 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3509(18) -0.0210(13) 0.1474(9) 0.052(4) Uani 1 1 d . . . . .
H51 H 0.354437 0.033118 0.114000 0.063 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Ce1 C2 116.8(4) . . ?
C21 Ce1 C1 139.7(4) . . ?
C2 Ce1 C1 29.1(4) . . ?
C21 Ce1 C15 124.4(4) . . ?
C2 Ce1 C15 105.9(4) . . ?
C1 Ce1 C15 94.0(4) . . ?
C21 Ce1 C3 92.6(4) . . ?
C2 Ce1 C3 28.9(4) . . ?
C1 Ce1 C3 47.6(4) . . ?
C15 Ce1 C3 134.7(4) . . ?
C21 Ce1 C14 96.2(4) . . ?
C2 Ce1 C14 131.9(4) . . ?
C1 Ce1 C14 123.0(4) . . ?
C15 Ce1 C14 29.1(4) . . ?
C3 Ce1 C14 158.3(4) . . ?
C21 Ce1 C5 123.2(4) . . ?
C2 Ce1 C5 48.0(4) . . ?
C1 Ce1 C5 28.9(4) . . ?
C15 Ce1 C5 111.6(4) . . ?
C3 Ce1 C5 47.8(4) . . ?
C14 Ce1 C5 136.6(4) . . ?
C21 Ce1 C4 95.8(3) . . ?
C2 Ce1 C4 47.7(4) . . ?
C1 Ce1 C4 47.5(4) . . ?
C15 Ce1 C4 139.8(4) . . ?
C3 Ce1 C4 28.9(4) . . ?
C14 Ce1 C4 165.1(4) . . ?
C5 Ce1 C4 29.0(4) . . ?
C21 Ce1 C11 137.5(4) . . ?
C2 Ce1 C11 105.1(4) . . ?
C1 Ce1 C11 82.1(4) . . ?
C15 Ce1 C11 28.7(4) . . ?
C3 Ce1 C11 129.6(4) . . ?
C14 Ce1 C11 47.0(4) . . ?
C5 Ce1 C11 89.6(4) . . ?
C4 Ce1 C11 118.3(4) . . ?
C21 Ce1 C13 90.7(4) . . ?
C2 Ce1 C13 151.4(4) . . ?
C1 Ce1 C13 127.9(4) . . ?
C15 Ce1 C13 47.6(4) . . ?
C3 Ce1 C13 171.2(4) . . ?
C14 Ce1 C13 28.6(4) . . ?
C5 Ce1 C13 124.0(4) . . ?
C4 Ce1 C13 142.5(4) . . ?
C11 Ce1 C13 46.9(4) . . ?
C21 Ce1 C12 113.2(4) . . ?
C2 Ce1 C12 129.0(4) . . ?
C1 Ce1 C12 101.3(4) . . ?
C15 Ce1 C12 48.0(4) . . ?
C3 Ce1 C12 143.8(4) . . ?
C14 Ce1 C12 47.4(4) . . ?
C5 Ce1 C12 96.0(4) . . ?
C4 Ce1 C12 119.0(4) . . ?
C11 Ce1 C12 28.9(4) . . ?
C13 Ce1 C12 28.5(4) . . ?
C21 Ce1 S1 67.3(3) . . ?
C2 Ce1 S1 80.2(3) . . ?
C1 Ce1 S1 106.3(3) . . ?
C15 Ce1 S1 88.0(3) . . ?
C3 Ce1 S1 83.2(3) . . ?
C14 Ce1 S1 81.9(3) . . ?
C5 Ce1 S1 127.3(3) . . ?
C4 Ce1 S1 111.0(3) . . ?
C11 Ce1 S1 116.3(3) . . ?
C13 Ce1 S1 105.6(3) . . ?
C12 Ce1 S1 129.3(3) . . ?
P1 S1 Ce1 83.53(14) . . ?
C21 P1 C28 115.7(6) . . ?
C21 P1 C22 116.3(6) . . ?
C28 P1 C22 99.6(6) . . ?
C21 P1 S1 110.0(5) . . ?
C28 P1 S1 107.4(4) . . ?
C22 P1 S1 106.9(4) . . ?
C21 P1 Ce1 51.0(4) . . ?
C28 P1 Ce1 134.1(4) . . ?
C22 P1 Ce1 126.1(4) . . ?
S1 P1 Ce1 59.18(12) . . ?
C21 P2 C34 109.5(6) . . ?
C21 P2 C46 117.3(6) . . ?
C34 P2 C46 103.7(6) . . ?
C21 P2 C40 117.6(6) . . ?
C34 P2 C40 102.8(6) . . ?
C46 P2 C40 104.2(6) . . ?
C5 C1 C2 108.6(12) . . ?
C5 C1 C6 126.7(15) . . ?
C2 C1 C6 122.3(14) . . ?
C5 C1 Ce1 76.0(8) . . ?
C2 C1 Ce1 75.1(8) . . ?
C6 C1 Ce1 128.9(10) . . ?
C2S C1S C2S 102(6) 2 . ?
C3 C2 C1 107.7(12) . . ?
C3 C2 C7 127.3(15) . . ?
C1 C2 C7 124.6(14) . . ?
C3 C2 Ce1 76.2(8) . . ?
C1 C2 Ce1 75.8(8) . . ?
C7 C2 Ce1 120.2(9) . . ?
C2 C3 C4 108.3(12) . . ?
C2 C3 C8 124.5(13) . . ?
C4 C3 C8 126.9(13) . . ?
C2 C3 Ce1 74.9(8) . . ?
C4 C3 Ce1 75.9(7) . . ?
C8 C3 Ce1 120.1(8) . . ?
C2S C3S C4S 113(4) . . ?
C3 C4 C5 107.9(12) . . ?
C3 C4 C9 125.6(13) . . ?
C5 C4 C9 126.1(13) . . ?
C3 C4 Ce1 75.1(7) . . ?
C5 C4 Ce1 75.2(8) . . ?
C9 C4 Ce1 121.1(8) . . ?
C5S C4S C3S 110(5) . . ?
C1 C5 C4 107.5(12) . . ?
C1 C5 C10 127.0(14) . . ?
C4 C5 C10 125.0(14) . . ?
C1 C5 Ce1 75.2(8) . . ?
C4 C5 Ce1 75.8(8) . . ?
C10 C5 Ce1 121.2(10) . . ?
C2S C5S C4S 127(7) 2 . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 109.1(13) . . ?
C15 C11 C16 125.6(14) . . ?
C12 C11 C16 123.9(14) . . ?
C15 C11 Ce1 73.7(8) . . ?
C12 C11 Ce1 76.0(8) . . ?
C16 C11 Ce1 127.3(10) . . ?
C13 C12 C11 106.5(13) . . ?
C13 C12 C17 129.8(15) . . ?
C11 C12 C17 122.6(15) . . ?
C13 C12 Ce1 75.7(7) . . ?
C11 C12 Ce1 75.0(8) . . ?
C17 C12 Ce1 124.4(10) . . ?
C14 C13 C12 108.6(12) . . ?
C14 C13 C18 125.5(15) . . ?
C12 C13 C18 125.8(15) . . ?
C14 C13 Ce1 73.6(7) . . ?
C12 C13 Ce1 75.9(7) . . ?
C18 C13 Ce1 120.3(8) . . ?
C13 C14 C15 108.8(12) . . ?
C13 C14 C19 125.9(14) . . ?
C15 C14 C19 124.8(14) . . ?
C13 C14 Ce1 77.8(7) . . ?
C15 C14 Ce1 75.1(7) . . ?
C19 C14 Ce1 119.9(10) . . ?
C11 C15 C14 106.9(12) . . ?
C11 C15 C20 127.2(14) . . ?
C14 C15 C20 125.8(15) . . ?
C11 C15 Ce1 77.6(8) . . ?
C14 C15 Ce1 75.7(7) . . ?
C20 C15 Ce1 114.9(10) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 P1 128.6(8) . . ?
P2 C21 Ce1 132.3(7) . . ?
P1 C21 Ce1 98.9(5) . . ?
C23 C22 C27 120.5(12) . . ?
C23 C22 P1 119.1(10) . . ?
C27 C22 P1 120.5(10) . . ?
C22 C23 C24 120.2(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.9(16) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.7(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.9(17) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 118.8(15) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C33 C28 C29 117.9(12) . . ?
C33 C28 P1 119.0(10) . . ?
C29 C28 P1 123.0(10) . . ?
C28 C29 C30 120.5(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.1(14) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.4(14) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.3(14) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 121.7(13) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C35 C34 C39 118.7(13) . . ?
C35 C34 P2 120.9(10) . . ?
C39 C34 P2 120.5(10) . . ?
C36 C35 C34 120.8(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.7(14) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.5(14) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.6(14) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 119.6(13) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C45 C40 C41 120.4(12) . . ?
C45 C40 P2 122.4(11) . . ?
C41 C40 P2 116.9(10) . . ?
C40 C41 C42 120.9(13) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 119.6(14) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 118.8(13) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 120.1(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.2(13) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C51 C46 C47 117.0(13) . . ?
C51 C46 P2 121.2(10) . . ?
C47 C46 P2 121.2(10) . . ?
C46 C47 C48 120.5(14) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.0(14) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 121.3(14) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.6(16) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C46 C51 C50 122.6(16) . . ?
C46 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 C21 2.624(13) . ?
Ce1 C2 2.808(14) . ?
Ce1 C1 2.817(14) . ?
Ce1 C15 2.818(13) . ?
Ce1 C3 2.824(12) . ?
Ce1 C14 2.826(13) . ?
Ce1 C5 2.827(14) . ?
Ce1 C4 2.834(13) . ?
Ce1 C11 2.869(14) . ?
Ce1 C13 2.879(12) . ?
Ce1 C12 2.881(13) . ?
Ce1 S1 2.883(3) . ?
S1 P1 2.034(4) . ?
P1 C21 1.694(13) . ?
P1 C28 1.837(13) . ?
P1 C22 1.846(12) . ?
P2 C21 1.667(12) . ?
P2 C34 1.821(13) . ?
P2 C46 1.822(13) . ?
P2 C40 1.842(13) . ?
C1 C5 1.406(19) . ?
C1 C2 1.41(2) . ?
C1 C6 1.522(19) . ?
C1S C2S 1.55(9) 2 ?
C1S C2S 1.57(9) . ?
C2 C3 1.404(18) . ?
C2 C7 1.52(2) . ?
C2S C3S 1.36(6) . ?
C3 C4 1.413(19) . ?
C3 C8 1.488(19) . ?
C3S C4S 1.66(6) . ?
C4 C5 1.418(19) . ?
C4 C9 1.500(18) . ?
C4S C5S 1.54(9) . ?
C5 C10 1.50(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.41(2) . ?
C11 C12 1.44(2) . ?
C11 C16 1.51(2) . ?
C12 C13 1.42(2) . ?
C12 C17 1.48(2) . ?
C13 C14 1.41(2) . ?
C13 C18 1.51(2) . ?
C14 C15 1.419(19) . ?
C14 C19 1.53(2) . ?
C15 C20 1.48(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.369(19) . ?
C22 C27 1.371(19) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(18) . ?
C28 C29 1.391(18) . ?
C29 C30 1.40(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.43(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.33(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(19) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.388(18) . ?
C34 C39 1.405(18) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.366(18) . ?
C40 C41 1.371(18) . ?
C41 C42 1.375(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.37(2) . ?
C46 C47 1.404(19) . ?
C47 C48 1.408(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.33(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
