#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:18:36 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134140.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_7134140
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         'C46 H52 Ce O2 P S, 0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H56 Ce O2 P S'
_chemical_formula_weight         886.09
_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   calc
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.6100(10)
_cell_angle_beta                 92.8490(10)
_cell_angle_gamma                113.2370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2451(4)
_cell_length_b                   12.2641(5)
_cell_length_c                   18.6768(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.18
_cell_volume                     2116.69(14)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.839
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.6469
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       fragment
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0015P)²+3.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8252
_reflns_number_total             10114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04562a3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7134138--7134142.cif.'
_cod_original_cell_volume        2116.68(14)
_cod_original_formula_sum        'C49.50 H56 Ce O2 P S'
_cod_database_code               7134140
_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   0.976
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1S(0.5) H2S(0.5) H2SA(0.5) C3S(0.5) H3S(0.5) H4S(0.5) H4SA(0.5)
 H4SB(0.5) H4SC(0.5) C5S(0.5) H5S(0.5)
3.a Riding coordinates:
 C2S(H2S,H2SA), C3S(H3S), C4S(H4S), C4S(H4SA,H4SB,H4SC)
3.b Aromatic/amide H refined with riding coordinates:
 C5S(H5S), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.46407(2) 0.81664(2) 0.22102(2) 0.02549(5) Uani 1 1 d . . . . .
S1 S 0.20550(7) 0.62321(6) 0.27932(4) 0.02735(16) Uani 1 1 d . . . . .
P1 P 0.32820(7) 0.45666(6) 0.21007(4) 0.02320(15) Uani 1 1 d . . . . .
O1 O 0.2660(2) 0.75845(17) 0.29646(11) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.0595(2) 0.56967(19) 0.24348(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.2837(3) 0.7503(2) 0.08873(15) 0.0268(6) Uani 1 1 d . . . . .
C1S C 1.0363(8) 0.9716(7) 0.4877(6) 0.068(3) Uani 0.5 1 d . . P . .
C2 C 0.4229(3) 0.8107(3) 0.06972(15) 0.0288(6) Uani 1 1 d . . . . .
C2S C 1.0270(5) 0.9834(5) 0.5588(3) 0.0771(15) Uani 1 1 d . . . . .
H2S H 1.066856 0.944995 0.589585 0.093 Uiso 0.5 1 d R . P A 1
H2SA H 1.027246 0.998295 0.610645 0.093 Uiso 0.5 1 d R . P B 2
C3 C 0.4739(3) 0.9350(3) 0.10233(16) 0.0317(7) Uani 1 1 d . . . . .
C3S C 0.9561(12) 1.0565(11) 0.5861(7) 0.091(3) Uani 0.5 1 d . . P . .
H3S H 0.954761 1.071588 0.637438 0.109 Uiso 0.5 1 d R . P . .
C4 C 0.3657(3) 0.9498(3) 0.14132(16) 0.0346(7) Uani 1 1 d . . . . .
C4S C 0.8933(7) 1.1020(6) 0.5484(6) 0.136(3) Uani 1 1 d . . . . .
H4S H 0.838795 1.142479 0.571426 0.164 Uiso 0.5 1 d R . P C 1
H4SA H 0.851045 1.130899 0.512686 0.205 Uiso 0.5 1 d R . P D 2
H4SB H 0.820205 1.053269 0.574286 0.205 Uiso 0.5 1 d R . P D 2
H4SC H 0.962645 1.169469 0.582166 0.205 Uiso 0.5 1 d R . P D 2
C5 C 0.2484(3) 0.8359(3) 0.13299(16) 0.0316(7) Uani 1 1 d . . . . .
C5S C 0.9029(13) 1.0928(11) 0.4777(9) 0.102(5) Uani 0.5 1 d . . P . .
H5S H 0.865210 1.134800 0.449827 0.122 Uiso 0.5 1 calc R . P . .
C6 C 0.1839(3) 0.6202(3) 0.06202(17) 0.0380(7) Uani 1 1 d . . . . .
H6A H 0.239534 0.573369 0.046937 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.117895 0.614430 0.020385 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.129325 0.588197 0.101340 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.5004(4) 0.7612(3) 0.01660(17) 0.0403(8) Uani 1 1 d . . . . .
H7A H 0.597112 0.780516 0.039305 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.506378 0.797405 -0.027135 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.448256 0.673368 0.003024 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.6089(3) 1.0323(3) 0.08733(19) 0.0459(9) Uani 1 1 d . . . . .
H8A H 0.626966 1.108235 0.120190 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.598655 1.042651 0.036642 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.689208 1.009419 0.095375 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.3660(4) 1.0661(3) 0.1808(2) 0.0554(10) Uani 1 1 d . . . . .
H9A H 0.362725 1.063770 0.232890 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.282217 1.076780 0.161108 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.453344 1.133738 0.174050 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.1078(3) 0.8141(3) 0.16246(19) 0.0465(9) Uani 1 1 d . . . . .
H10A H 0.064016 0.730855 0.170825 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.043699 0.826926 0.127158 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.124105 0.870160 0.208568 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.6242(3) 0.9774(3) 0.34635(16) 0.0326(7) Uani 1 1 d . . . . .
C12 C 0.6999(3) 1.0311(3) 0.29013(16) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.7619(3) 0.9543(3) 0.25706(16) 0.0312(7) Uani 1 1 d . . . . .
C14 C 0.7267(3) 0.8549(3) 0.29372(16) 0.0297(6) Uani 1 1 d . . . . .
C15 C 0.6442(3) 0.8712(3) 0.34966(15) 0.0290(6) Uani 1 1 d . . . . .
C16 C 0.5449(4) 1.0304(3) 0.39682(19) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.524049 1.090639 0.375199 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.604193 1.068896 0.443877 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.455129 0.966019 0.404164 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.7286(4) 1.1572(3) 0.2781(2) 0.0501(9) Uani 1 1 d . . . . .
H17A H 0.775198 1.171043 0.233754 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.791214 1.216053 0.319978 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.637942 1.166274 0.272754 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.8623(3) 0.9784(3) 0.19969(18) 0.0456(8) Uani 1 1 d . . . . .
H18A H 0.823283 0.912107 0.157591 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.955717 0.984661 0.219727 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.873308 1.054281 0.184337 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.7786(3) 0.7561(3) 0.28066(19) 0.0434(8) Uani 1 1 d . . . . .
H19A H 0.698619 0.678103 0.279314 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.852932 0.769300 0.320129 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.818381 0.756429 0.234001 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.6051(4) 0.7956(3) 0.40788(18) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.569799 0.835305 0.447029 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.689663 0.786295 0.427707 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.530200 0.715983 0.386911 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.3280(3) 0.5939(2) 0.23588(15) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.1888(3) 0.5775(3) 0.36594(16) 0.0302(7) Uani 1 1 d . . . . .
C23 C 0.2562(3) 0.6573(3) 0.42996(17) 0.0343(7) Uani 1 1 d . . . . .
H23 H 0.309005 0.740455 0.429289 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2466(3) 0.6157(3) 0.49525(18) 0.0393(8) Uani 1 1 d . . . . .
H24 H 0.291985 0.671401 0.539274 0.047 Uiso 1 1 calc R . . . .
C25 C 0.1719(3) 0.4941(3) 0.49792(19) 0.0410(8) Uani 1 1 d . . . . .
C26 C 0.1010(3) 0.4162(3) 0.4329(2) 0.0426(8) Uani 1 1 d . . . . .
H26 H 0.046414 0.333320 0.433509 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1080(3) 0.4565(3) 0.36751(18) 0.0368(7) Uani 1 1 d . . . . .
H27 H 0.057910 0.401838 0.323778 0.044 Uiso 1 1 calc R . . . .
C28 C 0.1670(4) 0.4485(4) 0.5686(2) 0.0576(10) Uani 1 1 d . . . . .
H28A H 0.214264 0.392600 0.566195 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.067128 0.406323 0.576938 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.216403 0.516727 0.608835 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.4962(3) 0.4791(2) 0.17363(16) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.5346(3) 0.5488(3) 0.11964(17) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.471451 0.580617 0.101496 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6642(3) 0.5722(3) 0.09205(19) 0.0457(9) Uani 1 1 d . . . . .
H31 H 0.689714 0.619663 0.055061 0.055 Uiso 1 1 calc R . . . .
C32 C 0.7562(3) 0.5260(3) 0.1188(2) 0.0468(9) Uani 1 1 d . . . . .
H32 H 0.845902 0.543173 0.100693 0.056 Uiso 1 1 calc R . . . .
C33 C 0.7184(3) 0.4556(3) 0.1711(2) 0.0456(9) Uani 1 1 d . . . . .
H33 H 0.781929 0.424025 0.189045 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5881(3) 0.4303(3) 0.19798(17) 0.0361(7) Uani 1 1 d . . . . .
H34 H 0.561306 0.379434 0.233173 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3241(3) 0.3721(3) 0.28247(16) 0.0300(6) Uani 1 1 d . . . . .
C36 C 0.4183(4) 0.4302(3) 0.34595(17) 0.0403(8) Uani 1 1 d . . . . .
H36 H 0.483084 0.512277 0.350550 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4179(4) 0.3687(4) 0.40250(19) 0.0524(10) Uani 1 1 d . . . . .
H37 H 0.483532 0.408233 0.445408 0.063 Uiso 1 1 calc R . . . .
C38 C 0.3225(5) 0.2507(4) 0.3965(2) 0.0616(11) Uani 1 1 d . . . . .
H38 H 0.321681 0.209030 0.435605 0.074 Uiso 1 1 calc R . . . .
C39 C 0.2286(5) 0.1928(3) 0.3344(2) 0.0598(11) Uani 1 1 d . . . . .
H39 H 0.162674 0.111250 0.330627 0.072 Uiso 1 1 calc R . . . .
C40 C 0.2294(4) 0.2528(3) 0.27736(17) 0.0400(8) Uani 1 1 d . . . . .
H40 H 0.164662 0.211884 0.234286 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1916(3) 0.3474(2) 0.13868(15) 0.0253(6) Uani 1 1 d . . . . .
C42 C 0.0538(3) 0.3437(3) 0.13347(17) 0.0334(7) Uani 1 1 d . . . . .
H42 H 0.032015 0.399573 0.166259 0.040 Uiso 1 1 calc R . . . .
C43 C -0.0518(3) 0.2590(3) 0.08064(18) 0.0386(8) Uani 1 1 d . . . . .
H43 H -0.145668 0.256720 0.077738 0.046 Uiso 1 1 calc R . . . .
C44 C -0.0216(4) 0.1785(3) 0.03261(18) 0.0426(8) Uani 1 1 d . . . . .
H44 H -0.094173 0.121071 -0.003693 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1142(4) 0.1812(3) 0.03708(17) 0.0426(8) Uani 1 1 d . . . . .
H45 H 0.134922 0.125001 0.003991 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2211(3) 0.2656(3) 0.08977(16) 0.0337(7) Uani 1 1 d . . . . .
H46 H 0.314750 0.267206 0.092294 0.040 Uiso 1 1 calc R . . . .
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
O1 Ce1 C1 94.43(7) . . ?
O1 Ce1 C2 123.10(7) . . ?
O1 Ce1 C3 124.79(8) . . ?
O1 Ce1 C4 96.51(8) . . ?
O1 Ce1 C5 78.87(8) . . ?
O1 Ce1 C11 85.32(8) . . ?
O1 Ce1 C12 112.09(8) . . ?
O1 Ce1 C13 132.10(8) . . ?
O1 Ce1 C14 113.69(8) . . ?
O1 Ce1 C15 86.26(7) . . ?
O1 Ce1 C21 58.67(7) . . ?
C1 Ce1 C2 29.07(8) . . ?
C1 Ce1 C12 133.91(8) . . ?
C1 Ce1 C13 131.88(8) . . ?
C2 Ce1 C12 110.87(9) . . ?
C2 Ce1 C13 102.88(8) . . ?
C3 Ce1 C1 48.22(8) . . ?
C3 Ce1 C2 29.29(8) . . ?
C3 Ce1 C12 85.96(9) . . ?
C3 Ce1 C13 88.58(9) . . ?
C4 Ce1 C1 48.17(8) . . ?
C4 Ce1 C2 48.08(9) . . ?
C4 Ce1 C3 29.19(9) . . ?
C4 Ce1 C5 29.42(9) . . ?
C4 Ce1 C12 90.41(9) . . ?
C4 Ce1 C13 105.76(9) . . ?
C5 Ce1 C1 29.09(8) . . ?
C5 Ce1 C2 48.01(8) . . ?
C5 Ce1 C3 48.32(9) . . ?
C5 Ce1 C12 118.82(9) . . ?
C5 Ce1 C13 134.55(9) . . ?
C11 Ce1 C1 153.62(9) . . ?
C11 Ce1 C2 139.10(9) . . ?
C11 Ce1 C3 111.48(9) . . ?
C11 Ce1 C4 105.57(9) . . ?
C11 Ce1 C5 126.69(9) . . ?
C11 Ce1 C12 29.26(9) . . ?
C11 Ce1 C13 48.24(9) . . ?
C11 Ce1 C14 48.53(9) . . ?
C13 Ce1 C12 28.95(9) . . ?
C14 Ce1 C1 148.77(8) . . ?
C14 Ce1 C2 122.59(8) . . ?
C14 Ce1 C3 116.30(9) . . ?
C14 Ce1 C4 134.83(9) . . ?
C14 Ce1 C5 163.80(9) . . ?
C14 Ce1 C12 48.10(9) . . ?
C14 Ce1 C13 29.27(8) . . ?
C15 Ce1 C1 177.04(9) . . ?
C15 Ce1 C2 150.57(8) . . ?
C15 Ce1 C3 133.31(8) . . ?
C15 Ce1 C4 134.64(9) . . ?
C15 Ce1 C5 153.69(9) . . ?
C15 Ce1 C11 29.29(9) . . ?
C15 Ce1 C12 48.03(8) . . ?
C15 Ce1 C13 48.20(8) . . ?
C15 Ce1 C14 29.47(8) . . ?
C21 Ce1 C1 85.68(8) . . ?
C21 Ce1 C2 104.50(8) . . ?
C21 Ce1 C3 132.54(9) . . ?
C21 Ce1 C4 127.65(9) . . ?
C21 Ce1 C5 98.23(9) . . ?
C21 Ce1 C11 115.90(9) . . ?
C21 Ce1 C12 140.18(9) . . ?
C21 Ce1 C13 125.37(9) . . ?
C21 Ce1 C14 97.19(9) . . ?
C21 Ce1 C15 92.24(8) . . ?
O1 S1 Ce1 49.59(8) . . ?
O1 S1 C21 103.71(12) . . ?
O1 S1 C22 104.97(13) . . ?
O2 S1 Ce1 124.11(9) . . ?
O2 S1 O1 112.95(12) . . ?
O2 S1 C21 117.79(13) . . ?
O2 S1 C22 103.74(13) . . ?
C21 S1 Ce1 55.37(10) . . ?
C21 S1 C22 113.18(14) . . ?
C22 S1 Ce1 130.97(10) . . ?
C21 P1 C29 107.15(13) . . ?
C21 P1 C35 115.86(14) . . ?
C21 P1 C41 119.30(13) . . ?
C29 P1 C41 104.36(13) . . ?
C35 P1 C29 104.91(13) . . ?
C35 P1 C41 103.85(13) . . ?
S1 O1 Ce1 102.77(10) . . ?
C2 C1 Ce1 75.64(16) . . ?
C2 C1 C6 126.9(3) . . ?
C5 C1 Ce1 74.54(16) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6 124.9(3) . . ?
C6 C1 Ce1 119.79(18) . . ?
C2S C1S C2S 123.9(7) . 2_776 ?
C2S C1S C4S 114.1(10) 2_776 2_776 ?
C2S C1S C4S 121.8(10) . 2_776 ?
C2S C1S C5S 167.8(11) 2_776 2_776 ?
C2S C1S C5S 66.9(10) . 2_776 ?
C5S C1S C4S 54.9(8) 2_776 2_776 ?
C1 C2 Ce1 75.29(16) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C7 127.8(3) . . ?
C3 C2 Ce1 74.91(16) . . ?
C3 C2 C7 123.5(3) . . ?
C7 C2 Ce1 122.11(19) . . ?
C1S C2S C1S 56.1(7) . 2_776 ?
C1S C2S H2S 121.8 . . ?
C1S C2S H2S 175.3 2_776 . ?
C1S C2S H2SA 123.6 2_776 . ?
C1S C2S H2SA 175.2 . . ?
C1S C2S C3S 115.7(9) . . ?
C1S C2S C3S 59.8(7) 2_776 . ?
C1S C2S C5S 114.4(8) 2_776 2_776 ?
C1S C2S C5S 58.6(7) . 2_776 ?
C3S C2S H2S 122.6 . . ?
C3S C2S H2SA 63.8 . . ?
C3S C2S C5S 174.2(8) . 2_776 ?
C5S C2S H2S 63.2 2_776 . ?
C5S C2S H2SA 122.0 2_776 . ?
C2 C3 Ce1 75.80(16) . . ?
C2 C3 C8 124.6(3) . . ?
C4 C3 Ce1 74.54(16) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 C8 127.4(3) . . ?
C8 C3 Ce1 122.4(2) . . ?
C1S C3S C2S 58.1(7) 2_776 . ?
C2S C3S H3S 117.2 . . ?
C4S C3S C1S 67.6(9) . 2_776 ?
C4S C3S C2S 125.7(12) . . ?
C4S C3S H3S 117.1 . . ?
C3 C4 Ce1 76.26(16) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 127.2(3) . . ?
C5 C4 Ce1 75.50(16) . . ?
C5 C4 C9 124.3(3) . . ?
C9 C4 Ce1 118.0(2) . . ?
C1S C4S H4S 174.1 2_776 . ?
C1S C4S H4SA 109.9 2_776 . ?
C1S C4S H4SB 109.0 2_776 . ?
C1S C4S H4SC 109.5 2_776 . ?
C3S C4S C1S 60.4(8) . 2_776 ?
C3S C4S H4S 119.5 . . ?
C3S C4S H4SA 170.2 . . ?
C3S C4S H4SB 75.9 . . ?
C3S C4S H4SC 75.3 . . ?
C3S C4S C5S 119.4(11) . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S C1S 59.3(8) . 2_776 ?
C5S C4S H4S 121.2 . . ?
C5S C4S H4SA 50.9 . . ?
C5S C4S H4SB 130.1 . . ?
C5S C4S H4SC 120.3 . . ?
C1 C5 Ce1 76.38(16) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 126.7(3) . . ?
C4 C5 Ce1 75.08(16) . . ?
C4 C5 C10 125.1(3) . . ?
C10 C5 Ce1 117.94(19) . . ?
C2S C5S H2S 39.0(5) 2_776 2_776 ?
C2S C5S H4SA 165.1 2_776 . ?
C2S C5S H5S 119.8 2_776 . ?
C4S C5S C2S 120.3(10) . 2_776 ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ce1 77.70(16) . . ?
C12 C11 C16 125.6(3) . . ?
C15 C11 Ce1 75.27(16) . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C16 126.2(3) . . ?
C16 C11 Ce1 116.6(2) . . ?
C11 C12 Ce1 73.04(16) . . ?
C11 C12 C17 124.7(3) . . ?
C13 C12 Ce1 75.02(16) . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 C17 126.8(3) . . ?
C17 C12 Ce1 125.7(2) . . ?
C12 C13 Ce1 76.04(16) . . ?
C12 C13 C18 127.1(3) . . ?
C14 C13 Ce1 73.61(16) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 C18 124.6(3) . . ?
C18 C13 Ce1 121.9(2) . . ?
C13 C14 Ce1 77.13(16) . . ?
C13 C14 C19 126.3(3) . . ?
C15 C14 Ce1 75.11(16) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 125.6(3) . . ?
C19 C14 Ce1 118.36(19) . . ?
C11 C15 Ce1 75.44(16) . . ?
C11 C15 C14 108.4(3) . . ?
C11 C15 C20 127.0(3) . . ?
C14 C15 Ce1 75.42(16) . . ?
C14 C15 C20 124.1(3) . . ?
C20 C15 Ce1 121.89(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 Ce1 93.05(12) . . ?
S1 C21 P1 126.00(17) . . ?
P1 C21 Ce1 140.67(14) . . ?
C23 C22 S1 122.0(2) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 S1 118.0(2) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C28 121.1(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 118.5(2) . . ?
C30 C29 C34 118.9(3) . . ?
C34 C29 P1 122.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P1 118.6(2) . . ?
C40 C35 P1 122.6(2) . . ?
C40 C35 C36 118.8(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 P1 119.8(2) . . ?
C46 C41 P1 121.4(2) . . ?
C46 C41 C42 118.8(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.2(3) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.4604(19) . ?
Ce1 C1 2.818(3) . ?
Ce1 C2 2.822(3) . ?
Ce1 C3 2.811(3) . ?
Ce1 C4 2.789(3) . ?
Ce1 C5 2.794(3) . ?
Ce1 C11 2.783(3) . ?
Ce1 C12 2.842(3) . ?
Ce1 C13 2.829(3) . ?
Ce1 C14 2.784(3) . ?
Ce1 C15 2.780(3) . ?
Ce1 C21 2.597(3) . ?
S1 O1 1.499(2) . ?
S1 O2 1.453(2) . ?
S1 C21 1.653(3) . ?
S1 C22 1.785(3) . ?
P1 C21 1.681(3) . ?
P1 C29 1.816(3) . ?
P1 C35 1.815(3) . ?
P1 C41 1.825(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.409(4) . ?
C1 C6 1.504(4) . ?
C1S C2S 1.325(12) . ?
C1S C2S 1.360(12) 2_776 ?
C1S C4S 1.473(11) 2_776 ?
C1S C5S 1.389(16) 2_776 ?
C2 C3 1.424(4) . ?
C2 C7 1.504(4) . ?
C2S H2S 0.9638 . ?
C2S H2SA 0.9583 . ?
C2S C3S 1.417(13) . ?
C2S C5S 1.497(17) 2_776 ?
C3 C4 1.411(4) . ?
C3 C8 1.500(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.256(14) . ?
C4 C5 1.418(4) . ?
C4 C9 1.503(4) . ?
C4S H4S 0.9598 . ?
C4S H4SA 0.9598 . ?
C4S H4SB 0.9598 . ?
C4S H4SC 0.9598 . ?
C4S C5S 1.321(14) . ?
C5 C10 1.507(4) . ?
C5S H5S 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.422(4) . ?
C11 C15 1.406(4) . ?
C11 C16 1.509(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.510(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.502(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.497(4) . ?
C15 C20 1.501(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.378(4) . ?
C22 C27 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C25 C26 1.390(5) . ?
C25 C28 1.505(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.390(4) . ?
C29 C34 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C40 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.387(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
