#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304141.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_4304141
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 N3 P6 S6 U'
_chemical_formula_weight         1175.27
_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                91.189(4)
_cell_angle_beta                 108.914(4)
_cell_angle_gamma                117.146(4)
_cell_formula_units_Z            2
_cell_length_a                   12.974(3)
_cell_length_b                   13.333(3)
_cell_length_c                   18.787(4)
_cell_measurement_temperature    141(2)
_cell_volume                     2680.2(10)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.612
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                6176
_reflns_number_total             9740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701618a_si_07.cif
_cod_data_source_block           apx094
_cod_original_cell_volume        2680.5(11)
_cod_database_code               4304141
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
U1 U 0.85876(3) 0.75208(3) 0.74766(2) 0.02027(13) Uani 1 1 d . . .
S1 S 0.9242(2) 0.6142(2) 0.67091(14) 0.0241(6) Uani 1 1 d . . .
S2 S 1.1208(2) 0.8966(2) 0.82652(15) 0.0269(6) Uani 1 1 d . . .
S3 S 0.7068(2) 0.5351(2) 0.77856(14) 0.0251(6) Uani 1 1 d . . .
S4 S 0.8712(2) 0.8509(2) 0.88709(14) 0.0226(6) Uani 1 1 d . . .
S5 S 0.6418(2) 0.6495(2) 0.61204(14) 0.0234(6) Uani 1 1 d . . .
S6 S 0.8792(2) 0.9698(2) 0.71806(15) 0.0301(6) Uani 1 1 d . . .
P1 P 1.0907(2) 0.6237(2) 0.72769(15) 0.0218(6) Uani 1 1 d . . .
P2 P 1.2464(2) 0.8722(2) 0.79821(14) 0.0210(6) Uani 1 1 d . . .
P3 P 0.6440(2) 0.5326(2) 0.86455(14) 0.0214(6) Uani 1 1 d . . .
P4 P 0.8509(2) 0.7527(2) 0.96786(14) 0.0200(6) Uani 1 1 d . . .
P5 P 0.6360(2) 0.7453(2) 0.52976(14) 0.0226(6) Uani 1 1 d . . .
P6 P 0.7400(2) 0.9712(2) 0.62979(15) 0.0226(6) Uani 1 1 d . . .
N1 N 1.2119(7) 0.7478(7) 0.7617(4) 0.0261(19) Uani 1 1 d . . .
N2 N 0.7325(7) 0.6261(6) 0.9416(4) 0.0215(18) Uani 1 1 d . . .
N3 N 0.6674(8) 0.8749(7) 0.5552(4) 0.026(2) Uani 1 1 d . . .
C1 C 1.0796(9) 0.5450(8) 0.8065(6) 0.023(2) Uani 1 1 d . . .
H1 H 1.0901 0.5977 0.8487 0.028 Uiso 1 1 calc R . .
C2 C 0.9573(10) 0.4376(9) 0.7913(7) 0.041(3) Uani 1 1 d . . .
H2A H 0.8907 0.4558 0.7758 0.061 Uiso 1 1 calc R . .
H2B H 0.9599 0.4069 0.8372 0.061 Uiso 1 1 calc R . .
H2C H 0.9433 0.3817 0.7512 0.061 Uiso 1 1 calc R . .
C3 C 1.1897(10) 0.5199(10) 0.8372(6) 0.036(3) Uani 1 1 d . . .
H3A H 1.2671 0.5899 0.8488 0.054 Uiso 1 1 calc R . .
H3B H 1.1814 0.4650 0.7990 0.054 Uiso 1 1 calc R . .
H3C H 1.1888 0.4893 0.8830 0.054 Uiso 1 1 calc R . .
C4 C 1.1248(9) 0.5549(8) 0.6598(6) 0.025(2) Uani 1 1 d . . .
H4 H 1.2036 0.5565 0.6886 0.030 Uiso 1 1 calc R . .
C5 C 1.0272(10) 0.4292(8) 0.6243(6) 0.035(3) Uani 1 1 d . . .
H5A H 1.0293 0.3838 0.6632 0.052 Uiso 1 1 calc R . .
H5B H 1.0451 0.4023 0.5845 0.052 Uiso 1 1 calc R . .
H5C H 0.9457 0.4224 0.6030 0.052 Uiso 1 1 calc R . .
C6 C 1.1465(11) 0.6249(10) 0.5981(6) 0.041(3) Uani 1 1 d . . .
H6A H 1.2086 0.7033 0.6218 0.061 Uiso 1 1 calc R . .
H6B H 1.0699 0.6217 0.5665 0.061 Uiso 1 1 calc R . .
H6C H 1.1749 0.5937 0.5669 0.061 Uiso 1 1 calc R . .
C7 C 1.3460(10) 0.8425(9) 0.9440(6) 0.037(3) Uani 1 1 d . . .
H7A H 1.2781 0.8444 0.9530 0.055 Uiso 1 1 calc R . .
H7B H 1.4165 0.8695 0.9916 0.055 Uiso 1 1 calc R . .
H7C H 1.3207 0.7650 0.9229 0.055 Uiso 1 1 calc R . .
C8 C 1.3828(9) 0.9211(8) 0.8864(6) 0.026(2) Uani 1 1 d . . .
H8 H 1.4063 0.9991 0.9089 0.031 Uiso 1 1 calc R . .
C9 C 1.4935(9) 0.9265(9) 0.8742(6) 0.032(3) Uani 1 1 d . . .
H9A H 1.5193 0.9817 0.8429 0.048 Uiso 1 1 calc R . .
H9B H 1.4714 0.8521 0.8490 0.048 Uiso 1 1 calc R . .
H9C H 1.5608 0.9491 0.9229 0.048 Uiso 1 1 calc R . .
C10 C 1.3664(11) 1.0973(9) 0.7721(7) 0.043(3) Uani 1 1 d . . .
H10A H 1.4424 1.1155 0.8141 0.064 Uiso 1 1 calc R . .
H10B H 1.3138 1.1133 0.7908 0.064 Uiso 1 1 calc R . .
H10C H 1.3858 1.1430 0.7347 0.064 Uiso 1 1 calc R . .
C11 C 1.2979(10) 0.9684(9) 0.7347(6) 0.028(2) Uani 1 1 d . . .
H11 H 1.3573 0.9536 0.7213 0.033 Uiso 1 1 calc R . .
C12 C 1.1887(10) 0.9419(9) 0.6599(6) 0.036(3) Uani 1 1 d . . .
H12A H 1.1432 0.8607 0.6392 0.055 Uiso 1 1 calc R . .
H12B H 1.2202 0.9827 0.6236 0.055 Uiso 1 1 calc R . .
H12C H 1.1342 0.9655 0.6699 0.055 Uiso 1 1 calc R . .
C13 C 0.4949(8) 0.5346(8) 0.8265(6) 0.021(2) Uani 1 1 d . . .
H13 H 0.4686 0.5385 0.8694 0.025 Uiso 1 1 calc R . .
C14 C 0.5131(9) 0.6423(8) 0.7920(6) 0.029(2) Uani 1 1 d . . .
H14A H 0.5841 0.7091 0.8280 0.043 Uiso 1 1 calc R . .
H14B H 0.4399 0.6501 0.7811 0.043 Uiso 1 1 calc R . .
H14C H 0.5268 0.6350 0.7454 0.043 Uiso 1 1 calc R . .
C15 C 0.3930(9) 0.4266(9) 0.7677(6) 0.031(3) Uani 1 1 d . . .
H15A H 0.3701 0.3623 0.7928 0.047 Uiso 1 1 calc R . .
H15B H 0.4230 0.4132 0.7300 0.047 Uiso 1 1 calc R . .
H15C H 0.3214 0.4358 0.7429 0.047 Uiso 1 1 calc R . .
C16 C 0.6047(9) 0.3928(8) 0.8910(6) 0.025(2) Uani 1 1 d . . .
H16 H 0.5437 0.3339 0.8446 0.030 Uiso 1 1 calc R . .
C17 C 0.5437(10) 0.3749(9) 0.9498(6) 0.032(3) Uani 1 1 d . . .
H17A H 0.4711 0.3841 0.9300 0.048 Uiso 1 1 calc R . .
H17B H 0.6018 0.4304 0.9965 0.048 Uiso 1 1 calc R . .
H17C H 0.5195 0.2988 0.9600 0.048 Uiso 1 1 calc R . .
C18 C 0.7184(9) 0.3748(8) 0.9197(6) 0.029(2) Uani 1 1 d . . .
H18A H 0.7569 0.3885 0.8824 0.044 Uiso 1 1 calc R . .
H18B H 0.6925 0.2973 0.9272 0.044 Uiso 1 1 calc R . .
H18C H 0.7774 0.4274 0.9675 0.044 Uiso 1 1 calc R . .
C19 C 0.8363(9) 0.8317(8) 1.0412(5) 0.022(2) Uani 1 1 d U . .
H19 H 0.9082 0.9096 1.0578 0.027 Uiso 1 1 calc R . .
C20 C 0.7177(9) 0.8414(8) 1.0057(6) 0.026(2) Uani 1 1 d . . .
H20A H 0.7239 0.8831 0.9649 0.039 Uiso 1 1 calc R . .
H20B H 0.7085 0.8813 1.0443 0.039 Uiso 1 1 calc R . .
H20C H 0.6464 0.7657 0.9857 0.039 Uiso 1 1 calc R . .
C21 C 0.8369(10) 0.7756(9) 1.1123(5) 0.029(2) Uani 1 1 d . . .
H21A H 0.9139 0.7740 1.1344 0.044 Uiso 1 1 calc R . .
H21B H 0.7681 0.6985 1.0972 0.044 Uiso 1 1 calc R . .
H21C H 0.8292 0.8195 1.1495 0.044 Uiso 1 1 calc R . .
C22 C 0.9922(9) 0.7420(8) 1.0137(5) 0.025(2) Uani 1 1 d . . .
H22 H 0.9801 0.6986 1.0546 0.030 Uiso 1 1 calc R . .
C23 C 1.0125(9) 0.6755(8) 0.9581(6) 0.029(2) Uani 1 1 d . . .
H23A H 0.9379 0.6028 0.9340 0.043 Uiso 1 1 calc R . .
H23B H 1.0805 0.6626 0.9855 0.043 Uiso 1 1 calc R . .
H23C H 1.0318 0.7189 0.9197 0.043 Uiso 1 1 calc R . .
C24 C 1.1079(9) 0.8580(9) 1.0510(6) 0.034(3) Uani 1 1 d . . .
H24A H 1.0944 0.8990 1.0865 0.051 Uiso 1 1 calc R . .
H24B H 1.1250 0.9015 1.0122 0.051 Uiso 1 1 calc R . .
H24C H 1.1777 0.8472 1.0780 0.051 Uiso 1 1 calc R . .
C25 C 0.4786(9) 0.6709(8) 0.4591(6) 0.031(3) Uani 1 1 d . . .
H25 H 0.4599 0.5924 0.4422 0.037 Uiso 1 1 calc R . .
C26 C 0.3855(9) 0.6615(9) 0.4957(6) 0.035(3) Uani 1 1 d . . .
H26A H 0.3974 0.6266 0.5397 0.052 Uiso 1 1 calc R . .
H26B H 0.3018 0.6149 0.4589 0.052 Uiso 1 1 calc R . .
H26C H 0.3989 0.7369 0.5113 0.052 Uiso 1 1 calc R . .
C27 C 0.4615(10) 0.7237(9) 0.3882(6) 0.036(3) Uani 1 1 d . . .
H27A H 0.5075 0.7134 0.3604 0.055 Uiso 1 1 calc R . .
H27B H 0.4918 0.8043 0.4034 0.055 Uiso 1 1 calc R . .
H27C H 0.3745 0.6866 0.3559 0.055 Uiso 1 1 calc R . .
C28 C 0.7372(10) 0.7464(9) 0.4820(6) 0.032(3) Uani 1 1 d . . .
H28 H 0.7252 0.7859 0.4392 0.039 Uiso 1 1 calc R . .
C29 C 0.8761(9) 0.8172(9) 0.5363(6) 0.033(3) Uani 1 1 d . . .
H29A H 0.8917 0.8898 0.5602 0.049 Uiso 1 1 calc R . .
H29B H 0.9283 0.8302 0.5073 0.049 Uiso 1 1 calc R . .
H29C H 0.8944 0.7756 0.5752 0.049 Uiso 1 1 calc R . .
C30 C 0.7068(11) 0.6265(9) 0.4480(6) 0.038(3) Uani 1 1 d . . .
H30A H 0.6203 0.5838 0.4149 0.058 Uiso 1 1 calc R . .
H30B H 0.7234 0.5871 0.4888 0.058 Uiso 1 1 calc R . .
H30C H 0.7578 0.6334 0.4190 0.058 Uiso 1 1 calc R . .
C31 C 0.8098(9) 1.1071(8) 0.5990(6) 0.028(2) Uani 1 1 d . . .
H31 H 0.8470 1.1700 0.6430 0.034 Uiso 1 1 calc R . .
C32 C 0.9134(10) 1.1167(8) 0.5726(6) 0.036(3) Uani 1 1 d . . .
H32A H 0.9776 1.1135 0.6143 0.054 Uiso 1 1 calc R . .
H32B H 0.9484 1.1884 0.5562 0.054 Uiso 1 1 calc R . .
H32C H 0.8791 1.0542 0.5306 0.054 Uiso 1 1 calc R . .
C33 C 0.7132(10) 1.1217(10) 0.5339(6) 0.040(3) Uani 1 1 d . . .
H33A H 0.6534 1.1250 0.5520 0.061 Uiso 1 1 calc R . .
H33B H 0.6712 1.0575 0.4918 0.061 Uiso 1 1 calc R . .
H33C H 0.7546 1.1916 0.5171 0.061 Uiso 1 1 calc R . .
C34 C 0.6266(10) 0.9756(9) 0.6652(6) 0.032(3) Uani 1 1 d . . .
H34 H 0.5589 0.9728 0.6210 0.039 Uiso 1 1 calc R . .
C35 C 0.6817(11) 1.0884(9) 0.7245(6) 0.040(3) Uani 1 1 d . . .
H35A H 0.6194 1.0840 0.7432 0.060 Uiso 1 1 calc R . .
H35B H 0.7064 1.1533 0.7000 0.060 Uiso 1 1 calc R . .
H35C H 0.7531 1.0971 0.7667 0.060 Uiso 1 1 calc R . .
C36 C 0.5694(10) 0.8704(9) 0.6994(6) 0.034(3) Uani 1 1 d . . .
H36A H 0.6285 0.8789 0.7489 0.051 Uiso 1 1 calc R . .
H36B H 0.5482 0.8027 0.6661 0.051 Uiso 1 1 calc R . .
H36C H 0.4954 0.8635 0.7046 0.051 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'
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'
U U -9.6767 9.6646 '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'
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 U1 S4 123.98(7) . . ?
S5 U1 S2 151.71(8) . . ?
S4 U1 S2 78.00(7) . . ?
S5 U1 S3 76.81(7) . . ?
S4 U1 S3 85.95(7) . . ?
S2 U1 S3 126.27(8) . . ?
S5 U1 S6 86.86(7) . . ?
S4 U1 S6 77.93(7) . . ?
S2 U1 S6 80.49(8) . . ?
S3 U1 S6 145.13(8) . . ?
S5 U1 S1 81.42(7) . . ?
S4 U1 S1 148.44(7) . . ?
S2 U1 S1 85.75(7) . . ?
S3 U1 S1 82.12(7) . . ?
S6 U1 S1 126.05(8) . . ?
P1 S1 U1 116.43(12) . . ?
P2 S2 U1 121.82(13) . . ?
P3 S3 U1 119.05(12) . . ?
P4 S4 U1 117.33(12) . . ?
P5 S5 U1 116.40(13) . . ?
P6 S6 U1 118.76(13) . . ?
N1 P1 C4 103.8(4) . . ?
N1 P1 C1 108.2(4) . . ?
C4 P1 C1 109.3(4) . . ?
N1 P1 S1 118.5(3) . . ?
C4 P1 S1 107.6(3) . . ?
C1 P1 S1 109.0(3) . . ?
N1 P2 C11 108.0(4) . . ?
N1 P2 C8 107.0(4) . . ?
C11 P2 C8 105.7(5) . . ?
N1 P2 S2 120.1(3) . . ?
C11 P2 S2 109.1(3) . . ?
C8 P2 S2 106.1(3) . . ?
N2 P3 C16 106.6(4) . . ?
N2 P3 C13 108.9(4) . . ?
C16 P3 C13 105.4(4) . . ?
N2 P3 S3 119.5(3) . . ?
C16 P3 S3 106.4(3) . . ?
C13 P3 S3 109.1(3) . . ?
N2 P4 C19 107.1(4) . . ?
N2 P4 C22 108.6(4) . . ?
C19 P4 C22 107.1(4) . . ?
N2 P4 S4 117.5(3) . . ?
C19 P4 S4 105.6(3) . . ?
C22 P4 S4 110.3(3) . . ?
N3 P5 C25 106.8(4) . . ?
N3 P5 C28 109.2(5) . . ?
C25 P5 C28 106.8(5) . . ?
N3 P5 S5 117.8(3) . . ?
C25 P5 S5 106.5(4) . . ?
C28 P5 S5 109.1(4) . . ?
N3 P6 C31 106.0(5) . . ?
N3 P6 C34 108.4(5) . . ?
C31 P6 C34 105.9(5) . . ?
N3 P6 S6 119.8(3) . . ?
C31 P6 S6 106.6(3) . . ?
C34 P6 S6 109.2(4) . . ?
P2 N1 P1 137.8(5) . . ?
P3 N2 P4 137.1(5) . . ?
P6 N3 P5 138.8(5) . . ?
C2 C1 C3 110.6(8) . . ?
C2 C1 P1 116.6(7) . . ?
C3 C1 P1 111.1(7) . . ?
C6 C4 C5 111.1(9) . . ?
C6 C4 P1 110.3(7) . . ?
C5 C4 P1 114.3(7) . . ?
C9 C8 C7 111.4(8) . . ?
C9 C8 P2 113.4(7) . . ?
C7 C8 P2 108.8(7) . . ?
C12 C11 C10 110.3(8) . . ?
C12 C11 P2 111.0(7) . . ?
C10 C11 P2 113.7(7) . . ?
C15 C13 C14 110.7(8) . . ?
C15 C13 P3 111.7(6) . . ?
C14 C13 P3 110.2(6) . . ?
C17 C16 C18 110.8(8) . . ?
C17 C16 P3 111.7(7) . . ?
C18 C16 P3 111.9(7) . . ?
C20 C19 C21 111.6(8) . . ?
C20 C19 P4 109.1(6) . . ?
C21 C19 P4 112.0(6) . . ?
C24 C22 C23 110.2(8) . . ?
C24 C22 P4 112.9(7) . . ?
C23 C22 P4 111.8(7) . . ?
C27 C25 C26 111.3(8) . . ?
C27 C25 P5 113.5(7) . . ?
C26 C25 P5 110.4(7) . . ?
C30 C28 C29 110.7(9) . . ?
C30 C28 P5 113.9(7) . . ?
C29 C28 P5 110.8(7) . . ?
C33 C31 C32 108.9(9) . . ?
C33 C31 P6 112.2(7) . . ?
C32 C31 P6 110.7(6) . . ?
C36 C34 C35 110.2(9) . . ?
C36 C34 P6 111.1(7) . . ?
C35 C34 P6 113.2(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
U1 S5 2.825(2) . ?
U1 S4 2.831(2) . ?
U1 S2 2.847(3) . ?
U1 S3 2.864(3) . ?
U1 S6 2.876(3) . ?
U1 S1 2.879(2) . ?
S1 P1 2.018(3) . ?
S2 P2 2.021(3) . ?
S3 P3 2.027(4) . ?
S4 P4 2.028(3) . ?
S5 P5 2.030(3) . ?
S6 P6 2.025(4) . ?
P1 N1 1.596(9) . ?
P1 C4 1.831(9) . ?
P1 C1 1.839(10) . ?
P2 N1 1.581(8) . ?
P2 C11 1.820(10) . ?
P2 C8 1.818(10) . ?
P3 N2 1.583(8) . ?
P3 C16 1.822(9) . ?
P3 C13 1.845(9) . ?
P4 N2 1.601(8) . ?
P4 C19 1.826(9) . ?
P4 C22 1.829(9) . ?
P5 N3 1.605(8) . ?
P5 C25 1.804(10) . ?
P5 C28 1.810(10) . ?
P6 N3 1.570(8) . ?
P6 C31 1.823(10) . ?
P6 C34 1.822(10) . ?
C1 C2 1.505(14) . ?
C1 C3 1.547(13) . ?
C4 C6 1.520(14) . ?
C4 C5 1.526(13) . ?
C7 C8 1.555(14) . ?
C8 C9 1.498(13) . ?
C10 C11 1.545(14) . ?
C11 C12 1.529(14) . ?
C13 C15 1.514(13) . ?
C13 C14 1.538(13) . ?
C16 C17 1.519(13) . ?
C16 C18 1.528(13) . ?
C19 C20 1.533(12) . ?
C19 C21 1.543(13) . ?
C22 C24 1.514(14) . ?
C22 C23 1.517(13) . ?
C25 C27 1.520(14) . ?
C25 C26 1.533(14) . ?
C28 C30 1.529(13) . ?
C28 C29 1.547(14) . ?
C31 C33 1.530(14) . ?
C31 C32 1.533(14) . ?
C34 C36 1.525(14) . ?
C34 C35 1.565(14) . ?
