#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304145.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_4304145
loop_
_publ_author_name
'Andrew J. Gaunt'
'Sean D. Reilly'
'Alejandro E. Enriquez'
'Brian L. Scott'
'James A. Ibers'
'Perumal Sekar'
'Kieran I. M. Ingram'
'Nikolas Kaltsoyannis'
'Mary P. Neu'
_publ_contact_author_address
;
Los Alamos National Laboratory
MS F629
Los Alamos, NM  87544
;
_publ_contact_author_email       gaunt@lanl.gov
_publ_contact_author_name        'Andrew J. Gaunt'
_publ_section_title
;
Experimental and Theoretical Comparison of Actinide and Lanthanide Bonding
in M[N(EPR2)2]3 Complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph,iPr, H)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1021/ic701618a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H84 Ce N3 P6 S6'
_chemical_formula_weight         1077.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.672(3)
_cell_angle_beta                 109.289(3)
_cell_angle_gamma                117.232(2)
_cell_formula_units_Z            2
_cell_length_a                   13.042(3)
_cell_length_b                   13.340(3)
_cell_length_c                   18.965(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2716.5(10)
_computing_cell_refinement       'Bruker SAINT 4.05'
_computing_data_collection       'Bruker SMART 4.210'
_computing_data_reduction        'Bruker SAINT 4.05'
_computing_molecular_graphics    'SHELXTL/NT 5.10'
_computing_publication_material  'SHELXTL/NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Bruker P4 with SMART 1k CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                8430
_reflns_number_total             11303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701618a_si_11.cif
_cod_data_source_block           ag01
_cod_original_cell_volume        2716.6(9)
_cod_database_code               4304145
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.858692(17) 0.752240(16) 0.747908(11) 0.02511(6) Uani 1 1 d . . .
S1 S 0.92396(8) 0.61588(8) 0.67131(5) 0.0345(2) Uani 1 1 d . . .
S2 S 1.12177(8) 0.89595(8) 0.82797(5) 0.0391(2) Uani 1 1 d . . .
S3 S 0.70654(8) 0.53422(7) 0.77905(5) 0.0348(2) Uani 1 1 d . . .
S4 S 0.87323(8) 0.85125(7) 0.88683(5) 0.03092(19) Uani 1 1 d . . .
S5 S 0.64236(8) 0.64979(7) 0.61187(5) 0.0322(2) Uani 1 1 d . . .
S6 S 0.88123(9) 0.97016(8) 0.71643(6) 0.0453(3) Uani 1 1 d . . .
P1 P 1.09023(8) 0.62572(7) 0.72765(5) 0.0282(2) Uani 1 1 d . . .
P2 P 1.24463(8) 0.87325(7) 0.79722(5) 0.0283(2) Uani 1 1 d . . .
P3 P 0.64399(7) 0.53311(7) 0.86352(5) 0.02727(19) Uani 1 1 d . . .
P4 P 0.85041(7) 0.75191(7) 0.96623(5) 0.02713(19) Uani 1 1 d . . .
P5 P 0.63679(8) 0.74611(8) 0.53064(5) 0.0315(2) Uani 1 1 d . . .
P6 P 0.74277(8) 0.97213(7) 0.62912(5) 0.0319(2) Uani 1 1 d . . .
N1 N 1.2107(2) 0.7490(2) 0.76119(16) 0.0331(7) Uani 1 1 d . . .
N2 N 0.7333(2) 0.6258(2) 0.93969(15) 0.0315(7) Uani 1 1 d . . .
N3 N 0.6681(3) 0.8742(2) 0.55523(16) 0.0363(7) Uani 1 1 d . . .
C1 C 1.0795(3) 0.5463(3) 0.8061(2) 0.0406(9) Uani 1 1 d . . .
H1 H 1.0884 0.5984 0.8473 0.049 Uiso 1 1 calc R . .
C2 C 0.9559(4) 0.4361(4) 0.7904(3) 0.0617(13) Uani 1 1 d . . .
H2A H 0.8882 0.4520 0.7701 0.093 Uiso 1 1 calc R . .
H2B H 0.9556 0.4089 0.8371 0.093 Uiso 1 1 calc R . .
H2C H 0.9465 0.3783 0.7544 0.093 Uiso 1 1 calc R . .
C3 C 1.1901(4) 0.5239(4) 0.8381(2) 0.0538(11) Uani 1 1 d . . .
H3A H 1.2661 0.5935 0.8463 0.081 Uiso 1 1 calc R . .
H3B H 1.1807 0.4656 0.8025 0.081 Uiso 1 1 calc R . .
H3C H 1.1925 0.4986 0.8856 0.081 Uiso 1 1 calc R . .
C4 C 1.1242(3) 0.5575(3) 0.6608(2) 0.0387(9) Uani 1 1 d . . .
H4 H 1.2019 0.5575 0.6898 0.046 Uiso 1 1 calc R . .
C5 C 1.0261(4) 0.4337(4) 0.6253(3) 0.0641(13) Uani 1 1 d . . .
H5A H 1.0277 0.3871 0.6633 0.096 Uiso 1 1 calc R . .
H5B H 1.0427 0.4072 0.5852 0.096 Uiso 1 1 calc R . .
H5C H 0.9455 0.4284 0.6047 0.096 Uiso 1 1 calc R . .
C6 C 1.1482(4) 0.6291(4) 0.6004(2) 0.0619(13) Uani 1 1 d . . .
H6A H 1.2133 0.7062 0.6245 0.093 Uiso 1 1 calc R . .
H6B H 1.0735 0.6302 0.5702 0.093 Uiso 1 1 calc R . .
H6C H 1.1728 0.5961 0.5682 0.093 Uiso 1 1 calc R . .
C7 C 1.3529(4) 0.8487(4) 0.9427(2) 0.0577(12) Uani 1 1 d . . .
H7A H 1.2882 0.8521 0.9544 0.087 Uiso 1 1 calc R . .
H7B H 1.4262 0.8760 0.9882 0.087 Uiso 1 1 calc R . .
H7C H 1.3255 0.7707 0.9220 0.087 Uiso 1 1 calc R . .
C8 C 1.3827(3) 0.9238(3) 0.8845(2) 0.0349(8) Uani 1 1 d . . .
H8 H 1.4060 1.0018 0.9060 0.042 Uiso 1 1 calc R . .
C9 C 1.4937(4) 0.9297(4) 0.8703(3) 0.0626(13) Uani 1 1 d . . .
H9A H 1.5168 0.9840 0.8381 0.094 Uiso 1 1 calc R . .
H9B H 1.4716 0.8553 0.8460 0.094 Uiso 1 1 calc R . .
H9C H 1.5627 0.9537 0.9180 0.094 Uiso 1 1 calc R . .
C10 C 1.3560(5) 1.0976(3) 0.7703(3) 0.0722(15) Uani 1 1 d . . .
H10A H 1.4254 1.1141 0.8164 0.108 Uiso 1 1 calc R . .
H10B H 1.2979 1.1133 0.7819 0.108 Uiso 1 1 calc R . .
H10C H 1.3851 1.1448 0.7359 0.108 Uiso 1 1 calc R . .
C11 C 1.2912(4) 0.9696(3) 0.7329(2) 0.0440(9) Uani 1 1 d . . .
H11 H 1.3511 0.9572 0.7190 0.053 Uiso 1 1 calc R . .
C12 C 1.1797(4) 0.9401(4) 0.6601(2) 0.0658(14) Uani 1 1 d . . .
H12A H 1.1370 0.8592 0.6400 0.099 Uiso 1 1 calc R . .
H12B H 1.2077 0.9821 0.6234 0.099 Uiso 1 1 calc R . .
H12C H 1.1241 0.9605 0.6710 0.099 Uiso 1 1 calc R . .
C13 C 0.4960(3) 0.5350(3) 0.8242(2) 0.0337(8) Uani 1 1 d . . .
H13 H 0.4691 0.5379 0.8664 0.040 Uiso 1 1 calc R . .
C14 C 0.5154(3) 0.6437(3) 0.7915(2) 0.0452(10) Uani 1 1 d . . .
H14A H 0.5810 0.7101 0.8296 0.068 Uiso 1 1 calc R . .
H14B H 0.4398 0.6480 0.7761 0.068 Uiso 1 1 calc R . .
H14C H 0.5375 0.6413 0.7482 0.068 Uiso 1 1 calc R . .
C15 C 0.3930(3) 0.4274(3) 0.7650(2) 0.0521(11) Uani 1 1 d . . .
H15A H 0.3704 0.3622 0.7894 0.078 Uiso 1 1 calc R . .
H15B H 0.4222 0.4151 0.7271 0.078 Uiso 1 1 calc R . .
H15C H 0.3216 0.4371 0.7412 0.078 Uiso 1 1 calc R . .
C16 C 0.6040(3) 0.3932(3) 0.8902(2) 0.0343(8) Uani 1 1 d . . .
H16 H 0.5431 0.3345 0.8443 0.041 Uiso 1 1 calc R . .
C17 C 0.5428(4) 0.3758(4) 0.9486(2) 0.0518(11) Uani 1 1 d . . .
H17A H 0.4667 0.3788 0.9269 0.078 Uiso 1 1 calc R . .
H17B H 0.5982 0.4354 0.9931 0.078 Uiso 1 1 calc R . .
H17C H 0.5249 0.3024 0.9625 0.078 Uiso 1 1 calc R . .
C18 C 0.7164(4) 0.3748(3) 0.9193(2) 0.0492(11) Uani 1 1 d . . .
H18A H 0.7534 0.3858 0.8819 0.074 Uiso 1 1 calc R . .
H18B H 0.6905 0.2980 0.9287 0.074 Uiso 1 1 calc R . .
H18C H 0.7763 0.4288 0.9658 0.074 Uiso 1 1 calc R . .
C19 C 0.8359(3) 0.8306(3) 1.03847(19) 0.0336(8) Uani 1 1 d . . .
H19 H 0.9079 0.9082 1.0550 0.040 Uiso 1 1 calc R . .
C20 C 0.7187(3) 0.8413(3) 1.0031(2) 0.0407(9) Uani 1 1 d . . .
H20A H 0.7240 0.8812 0.9616 0.061 Uiso 1 1 calc R . .
H20B H 0.7113 0.8834 1.0408 0.061 Uiso 1 1 calc R . .
H20C H 0.6469 0.7660 0.9847 0.061 Uiso 1 1 calc R . .
C21 C 0.8350(4) 0.7747(4) 1.1089(2) 0.0509(11) Uani 1 1 d . . .
H21A H 0.9136 0.7773 1.1336 0.076 Uiso 1 1 calc R . .
H21B H 0.7695 0.6961 1.0935 0.076 Uiso 1 1 calc R . .
H21C H 0.8214 0.8157 1.1436 0.076 Uiso 1 1 calc R . .
C22 C 0.9903(3) 0.7406(3) 1.0131(2) 0.0348(8) Uani 1 1 d . . .
H22 H 0.9773 0.6971 1.0536 0.042 Uiso 1 1 calc R . .
C23 C 1.0108(3) 0.6736(3) 0.9587(2) 0.0449(10) Uani 1 1 d . . .
H23A H 0.9357 0.6021 0.9338 0.067 Uiso 1 1 calc R . .
H23B H 1.0769 0.6587 0.9868 0.067 Uiso 1 1 calc R . .
H23C H 1.0328 0.7178 0.9214 0.067 Uiso 1 1 calc R . .
C24 C 1.1071(3) 0.8580(3) 1.0509(2) 0.0519(11) Uani 1 1 d . . .
H24A H 1.0935 0.8981 1.0862 0.078 Uiso 1 1 calc R . .
H24B H 1.1240 0.9022 1.0126 0.078 Uiso 1 1 calc R . .
H24C H 1.1767 0.8471 1.0776 0.078 Uiso 1 1 calc R . .
C25 C 0.4777(3) 0.6705(3) 0.4604(2) 0.0452(10) Uani 1 1 d . . .
H25 H 0.4582 0.5920 0.4434 0.054 Uiso 1 1 calc R . .
C26 C 0.3861(4) 0.6631(4) 0.4965(3) 0.0610(13) Uani 1 1 d . . .
H26A H 0.3950 0.6251 0.5390 0.091 Uiso 1 1 calc R . .
H26B H 0.3026 0.6204 0.4595 0.091 Uiso 1 1 calc R . .
H26C H 0.4034 0.7391 0.5137 0.091 Uiso 1 1 calc R . .
C27 C 0.4634(5) 0.7268(4) 0.3905(2) 0.0723(15) Uani 1 1 d . . .
H27A H 0.5164 0.7240 0.3663 0.108 Uiso 1 1 calc R . .
H27B H 0.4866 0.8054 0.4061 0.108 Uiso 1 1 calc R . .
H27C H 0.3784 0.6862 0.3553 0.108 Uiso 1 1 calc R . .
C28 C 0.7373(4) 0.7478(4) 0.4826(2) 0.0492(10) Uani 1 1 d . . .
H28 H 0.7246 0.7869 0.4398 0.059 Uiso 1 1 calc R . .
C29 C 0.8723(4) 0.8151(4) 0.5341(3) 0.0616(12) Uani 1 1 d . . .
H29A H 0.8879 0.8852 0.5610 0.092 Uiso 1 1 calc R . .
H29B H 0.9230 0.8328 0.5043 0.092 Uiso 1 1 calc R . .
H29C H 0.8922 0.7703 0.5700 0.092 Uiso 1 1 calc R . .
C30 C 0.7047(5) 0.6266(4) 0.4498(3) 0.0710(14) Uani 1 1 d . . .
H30A H 0.6182 0.5848 0.4171 0.107 Uiso 1 1 calc R . .
H30B H 0.7206 0.5873 0.4907 0.107 Uiso 1 1 calc R . .
H30C H 0.7548 0.6319 0.4212 0.107 Uiso 1 1 calc R . .
C31 C 0.8129(4) 1.1070(3) 0.5972(2) 0.0421(9) Uani 1 1 d . . .
H31 H 0.8483 1.1700 0.6400 0.051 Uiso 1 1 calc R . .
C32 C 0.9175(4) 1.1185(3) 0.5735(3) 0.0602(12) Uani 1 1 d . . .
H32A H 0.9816 1.1171 0.6162 0.090 Uiso 1 1 calc R . .
H32B H 0.9514 1.1899 0.5566 0.090 Uiso 1 1 calc R . .
H32C H 0.8857 1.0559 0.5329 0.090 Uiso 1 1 calc R . .
C33 C 0.7148(5) 1.1188(4) 0.5322(3) 0.0733(15) Uani 1 1 d . . .
H33A H 0.6526 1.1173 0.5492 0.110 Uiso 1 1 calc R . .
H33B H 0.6765 1.0562 0.4901 0.110 Uiso 1 1 calc R . .
H33C H 0.7537 1.1902 0.5163 0.110 Uiso 1 1 calc R . .
C34 C 0.6313(4) 0.9798(3) 0.6647(2) 0.0449(10) Uani 1 1 d . . .
H34 H 0.5647 0.9791 0.6209 0.054 Uiso 1 1 calc R . .
C35 C 0.6881(5) 1.0898(4) 0.7222(3) 0.0614(12) Uani 1 1 d . . .
H35A H 0.7140 1.1548 0.6979 0.092 Uiso 1 1 calc R . .
H35B H 0.7588 1.0967 0.7638 0.092 Uiso 1 1 calc R . .
H35C H 0.6273 1.0872 0.7410 0.092 Uiso 1 1 calc R . .
C36 C 0.5723(4) 0.8730(4) 0.6968(3) 0.0632(13) Uani 1 1 d . . .
H36A H 0.5401 0.8056 0.6598 0.095 Uiso 1 1 calc R . .
H36B H 0.5057 0.8720 0.7085 0.095 Uiso 1 1 calc R . .
H36C H 0.6339 0.8741 0.7423 0.095 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'
N N 0.0061 0.0033 '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
S5 Ce1 S4 124.86(3) . . ?
S5 Ce1 S2 151.79(3) . . ?
S4 Ce1 S2 77.39(3) . . ?
S5 Ce1 S6 86.86(3) . . ?
S4 Ce1 S6 78.76(3) . . ?
S2 Ce1 S6 80.62(3) . . ?
S5 Ce1 S3 77.02(3) . . ?
S4 Ce1 S3 86.07(3) . . ?
S2 Ce1 S3 125.71(3) . . ?
S6 Ce1 S3 145.88(3) . . ?
S5 Ce1 S1 80.80(3) . . ?
S4 Ce1 S1 148.59(3) . . ?
S2 Ce1 S1 85.69(3) . . ?
S6 Ce1 S1 124.63(3) . . ?
S3 Ce1 S1 82.60(3) . . ?
P1 S1 Ce1 116.27(5) . . ?
P2 S2 Ce1 121.03(5) . . ?
P3 S3 Ce1 118.48(5) . . ?
P4 S4 Ce1 117.30(5) . . ?
P5 S5 Ce1 116.41(4) . . ?
P6 S6 Ce1 118.78(5) . . ?
N1 P1 C4 103.72(16) . . ?
N1 P1 C1 108.15(17) . . ?
C4 P1 C1 109.10(18) . . ?
N1 P1 S1 118.79(11) . . ?
C4 P1 S1 107.82(12) . . ?
C1 P1 S1 108.88(12) . . ?
N1 P2 C11 108.15(17) . . ?
N1 P2 C8 107.24(16) . . ?
C11 P2 C8 106.19(17) . . ?
N1 P2 S2 120.25(11) . . ?
C11 P2 S2 109.15(14) . . ?
C8 P2 S2 105.00(13) . . ?
N2 P3 C16 106.44(16) . . ?
N2 P3 C13 110.05(16) . . ?
C16 P3 C13 105.29(15) . . ?
N2 P3 S3 119.33(11) . . ?
C16 P3 S3 105.95(13) . . ?
C13 P3 S3 108.81(12) . . ?
N2 P4 C22 108.32(16) . . ?
N2 P4 C19 107.71(16) . . ?
C22 P4 C19 106.64(16) . . ?
N2 P4 S4 117.79(11) . . ?
C22 P4 S4 110.27(12) . . ?
C19 P4 S4 105.52(12) . . ?
N3 P5 C28 109.00(17) . . ?
N3 P5 C25 107.08(16) . . ?
C28 P5 C25 106.8(2) . . ?
N3 P5 S5 118.01(11) . . ?
C28 P5 S5 109.48(13) . . ?
C25 P5 S5 105.87(13) . . ?
N3 P6 C31 105.95(17) . . ?
N3 P6 C34 108.69(18) . . ?
C31 P6 C34 105.76(17) . . ?
N3 P6 S6 119.69(12) . . ?
C31 P6 S6 106.56(14) . . ?
C34 P6 S6 109.29(14) . . ?
P2 N1 P1 137.49(19) . . ?
P3 N2 P4 137.84(18) . . ?
P6 N3 P5 139.17(18) . . ?
C2 C1 C3 111.0(3) . . ?
C2 C1 P1 116.6(3) . . ?
C3 C1 P1 111.4(3) . . ?
C5 C4 C6 111.4(4) . . ?
C5 C4 P1 113.9(3) . . ?
C6 C4 P1 110.2(3) . . ?
C7 C8 C9 110.8(3) . . ?
C7 C8 P2 110.3(2) . . ?
C9 C8 P2 112.6(3) . . ?
C12 C11 C10 110.8(4) . . ?
C12 C11 P2 110.4(3) . . ?
C10 C11 P2 112.6(3) . . ?
C15 C13 C14 111.1(3) . . ?
C15 C13 P3 112.7(3) . . ?
C14 C13 P3 110.1(2) . . ?
C18 C16 C17 110.7(3) . . ?
C18 C16 P3 111.9(2) . . ?
C17 C16 P3 111.5(3) . . ?
C20 C19 C21 111.0(3) . . ?
C20 C19 P4 109.3(2) . . ?
C21 C19 P4 112.5(3) . . ?
C23 C22 C24 110.5(3) . . ?
C23 C22 P4 111.6(2) . . ?
C24 C22 P4 112.8(3) . . ?
C26 C25 C27 111.2(3) . . ?
C26 C25 P5 110.3(3) . . ?
C27 C25 P5 111.6(3) . . ?
C29 C28 C30 110.5(4) . . ?
C29 C28 P5 111.4(3) . . ?
C30 C28 P5 112.6(3) . . ?
C32 C31 C33 110.4(4) . . ?
C32 C31 P6 111.8(3) . . ?
C33 C31 P6 110.9(3) . . ?
C36 C34 C35 111.8(3) . . ?
C36 C34 P6 109.8(3) . . ?
C35 C34 P6 113.1(3) . . ?
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 S5 2.8397(9) . ?
Ce1 S4 2.8427(10) . ?
Ce1 S2 2.8676(10) . ?
Ce1 S6 2.8756(11) . ?
Ce1 S3 2.8772(10) . ?
Ce1 S1 2.8837(10) . ?
S1 P1 2.0167(12) . ?
S2 P2 2.0142(13) . ?
S3 P3 2.0211(13) . ?
S4 P4 2.0236(12) . ?
S5 P5 2.0217(12) . ?
S6 P6 2.0180(13) . ?
P1 N1 1.590(3) . ?
P1 C4 1.829(4) . ?
P1 C1 1.842(4) . ?
P2 N1 1.585(3) . ?
P2 C11 1.822(4) . ?
P2 C8 1.825(3) . ?
P3 N2 1.581(3) . ?
P3 C16 1.822(3) . ?
P3 C13 1.838(3) . ?
P4 N2 1.593(3) . ?
P4 C22 1.824(3) . ?
P4 C19 1.826(4) . ?
P5 N3 1.588(3) . ?
P5 C28 1.820(4) . ?
P5 C25 1.824(4) . ?
P6 N3 1.584(3) . ?
P6 C31 1.824(3) . ?
P6 C34 1.833(4) . ?
C1 C2 1.535(5) . ?
C1 C3 1.535(5) . ?
C4 C5 1.513(5) . ?
C4 C6 1.521(5) . ?
C7 C8 1.525(5) . ?
C8 C9 1.526(5) . ?
C10 C11 1.545(5) . ?
C11 C12 1.521(5) . ?
C13 C15 1.526(5) . ?
C13 C14 1.531(5) . ?
C16 C18 1.520(5) . ?
C16 C17 1.528(5) . ?
C19 C20 1.527(5) . ?
C19 C21 1.538(5) . ?
C22 C23 1.521(5) . ?
C22 C24 1.535(5) . ?
C25 C26 1.530(6) . ?
C25 C27 1.530(5) . ?
C28 C29 1.502(6) . ?
C28 C30 1.534(6) . ?
C31 C32 1.517(5) . ?
C31 C33 1.525(5) . ?
C34 C36 1.523(5) . ?
C34 C35 1.525(6) . ?
