#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:24:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178606 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/17/4071736.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_4071736
loop_
_publ_author_name
'Arliguie, Thérèse'
'Blug, Matthias'
'Le Floch, Pascal'
'Mézailles, Nicolas'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 Organouranium Complexes with Phosphinine-Based SPS Pincer Ligands.
 Variations with the Substituent at the Phosphorus Atom
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4158
_journal_paper_doi               10.1021/om8003493
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C79 H111 B2 P3 S2 U'
_chemical_formula_weight         1477.36
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.727(2)
_cell_angle_beta                 91.573(3)
_cell_angle_gamma                100.436(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4079(7)
_cell_length_b                   13.8663(8)
_cell_length_c                   24.1144(16)
_cell_measurement_reflns_used    22588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.13
_cell_volume                     3721.0(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0930
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22588
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12539
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+11.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                10037
_reflns_number_total             12539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8003493-file001.cif
_cod_data_source_block           1.4.5cyclohexane
_cod_database_code               4071736
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
U U 0.54997(3) 0.77708(2) 0.727999(11) 0.03157(9) Uani 1 1 d .
S1 S 0.78005(17) 0.82141(14) 0.68105(7) 0.0354(4) Uani 1 1 d .
S2 S 0.67193(17) 0.63343(13) 0.76922(7) 0.0346(4) Uani 1 1 d .
P1 P 0.57370(16) 0.62166(13) 0.63446(7) 0.0287(4) Uani 1 1 d .
P2 P 0.78617(16) 0.76404(13) 0.60087(7) 0.0287(4) Uani 1 1 d .
P3 P 0.62451(16) 0.49879(13) 0.72517(7) 0.0299(4) Uani 1 1 d .
B1 B 0.4716(8) 0.8686(6) 0.6519(4) 0.039(2) Uani 1 1 d .
H1B H 0.5797 0.9084 0.6687 0.047 Uiso 1 1 d R
H2B H 0.4768 0.7915 0.6342 0.047 Uiso 1 1 d R
H3B H 0.4096 0.8496 0.6860 0.047 Uiso 1 1 d R
H4B H 0.4367 0.9051 0.6223 0.047 Uiso 1 1 d R
B2 B 0.3494(9) 0.6648(7) 0.7414(4) 0.042(2) Uani 1 1 d .
H5B H 0.3516 0.7384 0.7351 0.051 Uiso 1 1 d R
H6B H 0.4046 0.6575 0.7090 0.051 Uiso 1 1 d R
H7B H 0.4216 0.6683 0.7676 0.051 Uiso 1 1 d R
H8B H 0.2820 0.6349 0.7579 0.051 Uiso 1 1 d R
C1 C 0.6887(6) 0.6499(5) 0.5864(3) 0.0300(15) Uani 1 1 d .
C2 C 0.7082(6) 0.5687(5) 0.5481(3) 0.0284(14) Uani 1 1 d .
C3 C 0.6731(6) 0.4715(5) 0.5581(3) 0.0297(15) Uani 1 1 d .
H3 H 0.6718 0.4222 0.5283 0.036 Uiso 1 1 calc R
C4 C 0.6391(6) 0.4418(5) 0.6105(3) 0.0312(15) Uani 1 1 d .
C5 C 0.6047(6) 0.5068(5) 0.6526(3) 0.0291(15) Uani 1 1 d .
C6 C 0.4411(6) 0.5816(5) 0.5875(3) 0.0324(15) Uani 1 1 d .
H6A H 0.4237 0.6369 0.5704 0.049 Uiso 1 1 calc R
H6B H 0.3746 0.5558 0.6084 0.049 Uiso 1 1 calc R
H6C H 0.4553 0.5311 0.5590 0.049 Uiso 1 1 calc R
C7 C 0.7549(6) 0.8549(5) 0.5561(3) 0.0316(15) Uani 1 1 d .
C8 C 0.6412(6) 0.8469(5) 0.5330(3) 0.0327(16) Uani 1 1 d .
H8 H 0.5820 0.7938 0.5387 0.039 Uiso 1 1 calc R
C9 C 0.6150(7) 0.9190(6) 0.5010(3) 0.0411(18) Uani 1 1 d .
H9 H 0.5385 0.9139 0.4852 0.049 Uiso 1 1 calc R
C10 C 0.7035(8) 0.9978(6) 0.4932(3) 0.048(2) Uani 1 1 d .
H10 H 0.6866 1.0458 0.4719 0.057 Uiso 1 1 calc R
C11 C 0.8159(7) 1.0056(5) 0.5167(3) 0.0409(18) Uani 1 1 d .
H11 H 0.8749 1.0587 0.5109 0.049 Uiso 1 1 calc R
C12 C 0.8427(7) 0.9358(6) 0.5486(3) 0.0380(17) Uani 1 1 d .
H12 H 0.9189 0.9426 0.5651 0.046 Uiso 1 1 calc R
C13 C 0.9398(6) 0.7487(5) 0.5901(3) 0.0335(16) Uani 1 1 d .
C14 C 0.9945(6) 0.7613(5) 0.5395(3) 0.0368(17) Uani 1 1 d .
H14 H 0.9534 0.7789 0.5096 0.044 Uiso 1 1 calc R
C15 C 1.1111(7) 0.7469(6) 0.5350(4) 0.045(2) Uani 1 1 d .
H15 H 1.1474 0.7530 0.5012 0.054 Uiso 1 1 calc R
C16 C 1.1741(8) 0.7238(6) 0.5795(4) 0.053(2) Uani 1 1 d .
H16 H 1.2536 0.7177 0.5763 0.063 Uiso 1 1 calc R
C17 C 1.1193(7) 0.7098(6) 0.6288(4) 0.049(2) Uani 1 1 d .
H17 H 1.1612 0.6917 0.6583 0.059 Uiso 1 1 calc R
C18 C 1.0024(7) 0.7223(6) 0.6350(4) 0.0434(19) Uani 1 1 d .
H18 H 0.9660 0.7133 0.6686 0.052 Uiso 1 1 calc R
C19 C 0.7734(6) 0.5867(5) 0.4962(3) 0.0277(14) Uani 1 1 d .
C20 C 0.8616(6) 0.5329(5) 0.4785(3) 0.0331(16) Uani 1 1 d .
H20 H 0.8823 0.4863 0.4999 0.040 Uiso 1 1 calc R
C21 C 0.9182(6) 0.5488(5) 0.4290(3) 0.0344(16) Uani 1 1 d .
H21 H 0.9771 0.5134 0.4178 0.041 Uiso 1 1 calc R
C22 C 0.8873(7) 0.6167(6) 0.3965(3) 0.0389(17) Uani 1 1 d .
H22 H 0.9265 0.6282 0.3639 0.047 Uiso 1 1 calc R
C23 C 0.7968(7) 0.6682(5) 0.4128(3) 0.0359(16) Uani 1 1 d .
H23 H 0.7747 0.7130 0.3905 0.043 Uiso 1 1 calc R
C24 C 0.7397(7) 0.6530(5) 0.4620(3) 0.0346(16) Uani 1 1 d .
H24 H 0.6789 0.6869 0.4722 0.042 Uiso 1 1 calc R
C25 C 0.6457(7) 0.3374(5) 0.6176(3) 0.0327(16) Uani 1 1 d .
C26 C 0.5448(7) 0.2712(5) 0.6302(3) 0.0365(17) Uani 1 1 d .
H26 H 0.4729 0.2929 0.6355 0.044 Uiso 1 1 calc R
C27 C 0.5512(7) 0.1740(5) 0.6350(3) 0.0406(18) Uani 1 1 d .
H27 H 0.4833 0.1311 0.6434 0.049 Uiso 1 1 calc R
C28 C 0.6568(8) 0.1388(6) 0.6275(3) 0.047(2) Uani 1 1 d .
H28 H 0.6602 0.0731 0.6306 0.056 Uiso 1 1 calc R
C29 C 0.7581(7) 0.2049(6) 0.6153(3) 0.0400(18) Uani 1 1 d .
H29 H 0.8303 0.1835 0.6108 0.048 Uiso 1 1 calc R
C30 C 0.7512(7) 0.3019(6) 0.6100(3) 0.0387(17) Uani 1 1 d .
H30 H 0.8189 0.3445 0.6010 0.046 Uiso 1 1 calc R
C31 C 0.7451(6) 0.4335(5) 0.7374(3) 0.0302(15) Uani 1 1 d .
C32 C 0.7301(7) 0.3398(5) 0.7528(3) 0.0351(16) Uani 1 1 d .
H32 H 0.6537 0.3056 0.7575 0.042 Uiso 1 1 calc R
C33 C 0.8279(7) 0.2961(6) 0.7613(3) 0.0414(18) Uani 1 1 d .
H33 H 0.8174 0.2333 0.7726 0.050 Uiso 1 1 calc R
C34 C 0.9406(8) 0.3458(6) 0.7531(3) 0.046(2) Uani 1 1 d .
H34 H 1.0060 0.3160 0.7585 0.055 Uiso 1 1 calc R
C35 C 0.9581(7) 0.4395(6) 0.7369(3) 0.0397(18) Uani 1 1 d .
H35 H 1.0344 0.4726 0.7312 0.048 Uiso 1 1 calc R
C36 C 0.8603(7) 0.4828(6) 0.7294(3) 0.0373(17) Uani 1 1 d .
H36 H 0.8711 0.5460 0.7188 0.045 Uiso 1 1 calc R
C37 C 0.4915(6) 0.4332(5) 0.7526(3) 0.0330(16) Uani 1 1 d .
C38 C 0.4942(7) 0.4125(6) 0.8083(3) 0.0394(17) Uani 1 1 d .
H38 H 0.5649 0.4293 0.8303 0.047 Uiso 1 1 calc R
C39 C 0.3902(7) 0.3668(6) 0.8299(3) 0.0417(19) Uani 1 1 d .
H39 H 0.3920 0.3496 0.8660 0.050 Uiso 1 1 calc R
C40 C 0.2842(7) 0.3467(7) 0.7985(3) 0.048(2) Uani 1 1 d .
H40 H 0.2144 0.3186 0.8141 0.058 Uiso 1 1 calc R
C41 C 0.2805(7) 0.3678(6) 0.7436(3) 0.0456(19) Uani 1 1 d .
H41 H 0.2092 0.3527 0.7221 0.055 Uiso 1 1 calc R
C42 C 0.3847(6) 0.4118(6) 0.7213(3) 0.0360(16) Uani 1 1 d .
H42 H 0.3827 0.4270 0.6848 0.043 Uiso 1 1 calc R
C43 C 0.4930(8) 0.8901(6) 0.8216(3) 0.046(2) Uani 1 1 d .
C44 C 0.5740(7) 0.8321(6) 0.8416(3) 0.0383(17) Uani 1 1 d .
C45 C 0.6886(7) 0.8659(5) 0.8223(3) 0.0389(17) Uani 1 1 d .
C46 C 0.6749(8) 0.9450(5) 0.7901(3) 0.0418(19) Uani 1 1 d .
C47 C 0.5578(8) 0.9592(6) 0.7907(3) 0.045(2) Uani 1 1 d .
C48 C 0.3652(9) 0.8846(9) 0.8376(4) 0.070(3) Uani 1 1 d .
H48A H 0.3624 0.9293 0.8708 0.106 Uiso 1 1 calc R
H48B H 0.3326 0.8184 0.8443 0.106 Uiso 1 1 calc R
H48C H 0.3193 0.9024 0.8077 0.106 Uiso 1 1 calc R
C49 C 0.5443(9) 0.7565(7) 0.8821(3) 0.054(2) Uani 1 1 d .
H49A H 0.5945 0.7080 0.8763 0.081 Uiso 1 1 calc R
H49B H 0.4622 0.7247 0.8759 0.081 Uiso 1 1 calc R
H49C H 0.5574 0.7890 0.9197 0.081 Uiso 1 1 calc R
C50 C 0.8027(8) 0.8387(7) 0.8396(4) 0.053(2) Uani 1 1 d .
H50A H 0.8443 0.8888 0.8678 0.080 Uiso 1 1 calc R
H50B H 0.8511 0.8331 0.8079 0.080 Uiso 1 1 calc R
H50C H 0.7867 0.7766 0.8545 0.080 Uiso 1 1 calc R
C51 C 0.7813(8) 1.0136(6) 0.7708(4) 0.056(2) Uani 1 1 d .
H51A H 0.7556 1.0465 0.7410 0.084 Uiso 1 1 calc R
H51B H 0.8399 0.9759 0.7576 0.084 Uiso 1 1 calc R
H51C H 0.8156 1.0619 0.8015 0.084 Uiso 1 1 calc R
C52 C 0.5146(10) 1.0425(6) 0.7667(4) 0.059(3) Uani 1 1 d .
H52A H 0.4303 1.0246 0.7581 0.088 Uiso 1 1 calc R
H52B H 0.5552 1.0552 0.7332 0.088 Uiso 1 1 calc R
H52C H 0.5309 1.1007 0.7935 0.088 Uiso 1 1 calc R
C53 C 0.1404(10) 0.0838(8) 0.6349(4) 0.072(3) Uani 1 1 d U
H53A H 0.2155 0.1304 0.6408 0.087 Uiso 1 1 calc R
H53B H 0.1109 0.0835 0.5968 0.087 Uiso 1 1 calc R
C54 C 0.1624(11) -0.0189(8) 0.6427(4) 0.071(3) Uani 1 1 d .
H54A H 0.0921 -0.0674 0.6291 0.085 Uiso 1 1 calc R
H54B H 0.2284 -0.0330 0.6206 0.085 Uiso 1 1 calc R
C55 C 0.1903(10) -0.0284(8) 0.7026(4) 0.069(3) Uani 1 1 d .
H55A H 0.1937 -0.0969 0.7060 0.083 Uiso 1 1 calc R
H55B H 0.2685 0.0107 0.7139 0.083 Uiso 1 1 calc R
C56 C 0.1037(12) 0.0033(8) 0.7405(4) 0.076(3) Uani 1 1 d .
H56A H 0.1314 0.0015 0.7787 0.092 Uiso 1 1 calc R
H56B H 0.0285 -0.0428 0.7334 0.092 Uiso 1 1 calc R
C57 C 0.0830(10) 0.1078(7) 0.7341(4) 0.065(3) Uani 1 1 d .
H57A H 0.0181 0.1223 0.7569 0.077 Uiso 1 1 calc R
H57B H 0.1543 0.1555 0.7473 0.077 Uiso 1 1 calc R
C58 C 0.0532(11) 0.1173(8) 0.6740(4) 0.075(3) Uani 1 1 d .
H58A H -0.0255 0.0786 0.6632 0.090 Uiso 1 1 calc R
H58B H 0.0504 0.1859 0.6706 0.090 Uiso 1 1 calc R
C59 C 0.0584(9) 0.0586(8) 0.9050(4) 0.068(3) Uani 1 1 d .
H59A H -0.0164 0.0546 0.9235 0.082 Uiso 1 1 calc R
H59B H 0.0449 0.0134 0.8706 0.082 Uiso 1 1 calc R
C60 C 0.1514(10) 0.0285(7) 0.9428(4) 0.071(3) Uani 1 1 d .
H60A H 0.2239 0.0266 0.9230 0.085 Uiso 1 1 calc R
H60B H 0.1217 -0.0372 0.9524 0.085 Uiso 1 1 calc R
C61 C 0.1793(9) 0.1015(7) 0.9962(4) 0.062(2) Uani 1 1 d .
H61A H 0.1085 0.0991 1.0178 0.074 Uiso 1 1 calc R
H61B H 0.2414 0.0831 1.0188 0.074 Uiso 1 1 calc R
C62 C 0.2200(9) 0.2052(8) 0.9819(4) 0.063(3) Uani 1 1 d .
H62A H 0.2952 0.2087 0.9638 0.075 Uiso 1 1 calc R
H62B H 0.2334 0.2508 1.0162 0.075 Uiso 1 1 calc R
C63 C 0.1293(9) 0.2369(7) 0.9436(4) 0.064(3) Uani 1 1 d .
H63A H 0.0570 0.2412 0.9632 0.077 Uiso 1 1 calc R
H63B H 0.1614 0.3018 0.9335 0.077 Uiso 1 1 calc R
C64 C 0.0999(9) 0.1641(8) 0.8913(4) 0.065(3) Uani 1 1 d .
H64A H 0.1700 0.1663 0.8693 0.078 Uiso 1 1 calc R
H64B H 0.0376 0.1829 0.8690 0.078 Uiso 1 1 calc R
C65 C 0.1447(14) 0.6339(12) 0.9012(7) 0.119(5) Uani 1 1 d U
H65A H 0.2071 0.6683 0.8803 0.143 Uiso 1 1 calc R
H65B H 0.1706 0.6454 0.9405 0.143 Uiso 1 1 calc R
C66 C 0.0258(14) 0.6739(11) 0.8926(7) 0.112(5) Uani 1 1 d U
H66A H 0.0362 0.7410 0.9113 0.135 Uiso 1 1 calc R
H66B H 0.0113 0.6762 0.8530 0.135 Uiso 1 1 calc R
C67 C -0.0819(13) 0.6131(10) 0.9144(5) 0.095(4) Uani 1 1 d .
H67A H -0.0745 0.6208 0.9549 0.113 Uiso 1 1 calc R
H67B H -0.1526 0.6375 0.9036 0.113 Uiso 1 1 calc R
C68 C -0.0964(10) 0.5088(9) 0.8934(5) 0.083(4) Uani 1 1 d .
H68A H -0.1144 0.5000 0.8534 0.099 Uiso 1 1 calc R
H68B H -0.1635 0.4724 0.9107 0.099 Uiso 1 1 calc R
C69 C 0.0144(11) 0.4668(9) 0.9052(5) 0.084(3) Uani 1 1 d .
H69A H 0.0278 0.4689 0.9453 0.101 Uiso 1 1 calc R
H69B H 0.0025 0.3983 0.8887 0.101 Uiso 1 1 calc R
C70 C 0.1232(10) 0.5253(9) 0.8814(5) 0.077(3) Uani 1 1 d .
H70A H 0.1931 0.4992 0.8915 0.092 Uiso 1 1 calc R
H70B H 0.1132 0.5158 0.8409 0.092 Uiso 1 1 calc R
C71 C 0.7614(12) 0.2430(10) 0.9308(5) 0.092(4) Uani 1 1 d U
H71A H 0.7582 0.3026 0.9557 0.110 Uiso 1 1 calc R
H71B H 0.8338 0.2548 0.9105 0.110 Uiso 1 1 calc R
C72 C 0.7658(11) 0.1583(9) 0.9655(5) 0.085(3) Uani 1 1 d U
H72A H 0.8309 0.1777 0.9936 0.102 Uiso 1 1 calc R
H72B H 0.7807 0.1011 0.9414 0.102 Uiso 1 1 calc R
C73 C 0.6483(11) 0.1312(10) 0.9940(5) 0.091(4) Uani 1 1 d .
H73A H 0.6499 0.0733 1.0128 0.109 Uiso 1 1 calc R
H73B H 0.6389 0.1852 1.0219 0.109 Uiso 1 1 calc R
C74 C 0.5461(10) 0.1107(9) 0.9525(5) 0.081(3) Uani 1 1 d .
H74A H 0.4726 0.0980 0.9720 0.097 Uiso 1 1 calc R
H74B H 0.5509 0.0515 0.9276 0.097 Uiso 1 1 calc R
C75 C 0.5418(9) 0.1942(9) 0.9184(4) 0.071(3) Uani 1 1 d .
H75A H 0.4771 0.1746 0.8901 0.085 Uiso 1 1 calc R
H75B H 0.5262 0.2512 0.9424 0.085 Uiso 1 1 calc R
C76 C 0.6571(11) 0.2218(11) 0.8908(5) 0.094(4) Uani 1 1 d .
H76A H 0.6663 0.1682 0.8626 0.112 Uiso 1 1 calc R
H76B H 0.6543 0.2797 0.8721 0.112 Uiso 1 1 calc R
C77 C 0.5771(8) 0.5150(7) 0.9527(3) 0.052(2) Uani 1 1 d .
H77A H 0.5674 0.4491 0.9326 0.062 Uiso 1 1 calc R
H77B H 0.6309 0.5593 0.9325 0.062 Uiso 1 1 calc R
C78 C 0.4541(8) 0.5480(7) 0.9546(4) 0.054(2) Uani 1 1 d .
H78A H 0.4651 0.6167 0.9707 0.064 Uiso 1 1 calc R
H78B H 0.4201 0.5427 0.9168 0.064 Uiso 1 1 calc R
C79 C 0.3681(8) 0.4850(7) 0.9891(4) 0.056(2) Uani 1 1 d .
H79A H 0.2946 0.5108 0.9920 0.067 Uiso 1 1 calc R
H79B H 0.3488 0.4178 0.9705 0.067 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'
B B 0.0013 0.0007 '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'
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
B1 U B2 96.4(3) .
B1 U S2 154.92(19) .
B2 U S2 89.1(2) .
B1 U S1 86.8(2) .
B2 U S1 153.9(2) .
S2 U S1 77.95(5) .
B1 U P1 85.66(19) .
B2 U P1 84.7(2) .
S2 U P1 70.48(5) .
S1 U P1 69.70(5) .
P2 S1 U 114.81(9) .
P3 S2 U 112.45(9) .
C5 P1 C1 99.9(3) .
C5 P1 C6 102.3(3) .
C1 P1 C6 102.0(3) .
C5 P1 U 117.5(2) .
C1 P1 U 118.0(2) .
C6 P1 U 114.5(2) .
C1 P2 C13 110.3(3) .
C1 P2 C7 113.1(3) .
C13 P2 C7 106.8(3) .
C1 P2 S1 111.0(2) .
C13 P2 S1 107.0(2) .
C7 P2 S1 108.4(2) .
C5 P3 C37 111.7(3) .
C5 P3 C31 110.2(3) .
C37 P3 C31 107.8(3) .
C5 P3 S2 111.5(2) .
C37 P3 S2 109.5(2) .
C31 P3 S2 106.0(2) .
C2 C1 P2 125.4(5) .
C2 C1 P1 115.6(5) .
P2 C1 P1 117.3(4) .
C3 C2 C1 122.2(6) .
C3 C2 C19 117.6(6) .
C1 C2 C19 120.2(6) .
C2 C3 C4 124.7(6) .
C5 C4 C3 121.8(6) .
C5 C4 C25 122.8(6) .
C3 C4 C25 115.4(6) .
C4 C5 P3 124.0(5) .
C4 C5 P1 117.9(5) .
P3 C5 P1 116.2(4) .
C8 C7 C12 119.9(7) .
C8 C7 P2 119.4(6) .
C12 C7 P2 120.5(6) .
C7 C8 C9 119.8(7) .
C10 C9 C8 119.5(8) .
C11 C10 C9 120.3(7) .
C10 C11 C12 120.8(8) .
C11 C12 C7 119.6(7) .
C14 C13 C18 120.3(7) .
C14 C13 P2 122.7(6) .
C18 C13 P2 117.0(6) .
C15 C14 C13 118.6(7) .
C16 C15 C14 121.3(8) .
C15 C16 C17 119.8(8) .
C16 C17 C18 120.8(8) .
C17 C18 C13 119.0(8) .
C24 C19 C20 118.7(6) .
C24 C19 C2 119.5(6) .
C20 C19 C2 121.6(6) .
C21 C20 C19 120.4(7) .
C22 C21 C20 120.4(7) .
C21 C22 C23 119.6(7) .
C24 C23 C22 120.5(7) .
C23 C24 C19 120.3(7) .
C30 C25 C26 117.9(7) .
C30 C25 C4 121.0(7) .
C26 C25 C4 121.1(7) .
C27 C26 C25 120.5(7) .
C26 C27 C28 121.4(8) .
C27 C28 C29 118.2(7) .
C30 C29 C28 120.3(8) .
C29 C30 C25 121.6(7) .
C32 C31 C36 118.9(7) .
C32 C31 P3 124.6(6) .
C36 C31 P3 116.5(5) .
C31 C32 C33 120.5(7) .
C34 C33 C32 119.7(7) .
C33 C34 C35 121.0(7) .
C36 C35 C34 118.7(7) .
C35 C36 C31 121.2(7) .
C42 C37 C38 119.6(7) .
C42 C37 P3 120.6(5) .
C38 C37 P3 119.4(6) .
C39 C38 C37 119.1(7) .
C40 C39 C38 120.6(7) .
C39 C40 C41 120.6(8) .
C42 C41 C40 119.1(8) .
C37 C42 C41 120.9(7) .
C47 C43 C44 107.8(7) .
C47 C43 C48 126.7(8) .
C44 C43 C48 125.1(8) .
C45 C44 C43 108.4(7) .
C45 C44 C49 126.0(7) .
C43 C44 C49 125.3(8) .
C44 C45 C46 105.7(7) .
C44 C45 C50 127.1(7) .
C46 C45 C50 126.4(8) .
C47 C46 C45 109.7(7) .
C47 C46 C51 126.8(7) .
C45 C46 C51 122.2(8) .
C46 C47 C43 108.5(7) .
C46 C47 C52 124.0(8) .
C43 C47 C52 127.2(8) .
C58 C53 C54 112.5(9) .
C55 C54 C53 112.1(9) .
C56 C55 C54 113.5(9) .
C55 C56 C57 112.8(9) .
C58 C57 C56 110.9(8) .
C53 C58 C57 113.2(9) .
C60 C59 C64 110.8(8) .
C59 C60 C61 110.8(8) .
C62 C61 C60 110.2(8) .
C61 C62 C63 112.4(8) .
C64 C63 C62 110.8(9) .
C63 C64 C59 111.6(8) .
C70 C65 C66 109.1(12) .
C67 C66 C65 114.0(13) .
C68 C67 C66 112.5(11) .
C67 C68 C69 112.2(11) .
C70 C69 C68 110.8(10) .
C65 C70 C69 113.8(11) .
C76 C71 C72 112.1(11) .
C71 C72 C73 110.8(10) .
C74 C73 C72 110.7(10) .
C73 C74 C75 113.1(10) .
C76 C75 C74 111.1(10) .
C71 C76 C75 112.5(10) .
C79 C77 C78 112.1(7) 2_667
C79 C78 C77 111.5(7) .
C77 C79 C78 110.7(7) 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U B1 2.577(8) .
U B2 2.575(10) .
U C46 2.750(8) .
U C44 2.749(7) .
U C43 2.755(7) .
U C45 2.762(7) .
U C47 2.773(8) .
U S2 2.8781(18) .
U S1 2.8793(19) .
U P1 2.9853(18) .
S1 P2 2.011(2) .
S2 P3 2.011(3) .
P1 C5 1.792(7) .
P1 C1 1.794(7) .
P1 C6 1.826(7) .
P2 C1 1.753(7) .
P2 C13 1.825(7) .
P2 C7 1.828(7) .
P3 C5 1.778(7) .
P3 C37 1.806(7) .
P3 C31 1.814(7) .
C1 C2 1.425(9) .
C2 C3 1.387(9) .
C2 C19 1.495(9) .
C3 C4 1.418(10) .
C4 C5 1.388(10) .
C4 C25 1.492(10) .
C7 C8 1.378(10) .
C7 C12 1.395(10) .
C8 C9 1.400(10) .
C9 C10 1.381(12) .
C10 C11 1.368(12) .
C11 C12 1.375(11) .
C13 C14 1.400(10) .
C13 C18 1.401(10) .
C14 C15 1.385(10) .
C15 C16 1.376(12) .
C16 C17 1.375(12) .
C17 C18 1.386(11) .
C19 C24 1.401(9) .
C19 C20 1.404(9) .
C20 C21 1.394(10) .
C21 C22 1.380(10) .
C22 C23 1.397(10) .
C23 C24 1.388(10) .
C25 C30 1.389(10) .
C25 C26 1.402(10) .
C26 C27 1.381(10) .
C27 C28 1.388(11) .
C28 C29 1.400(12) .
C29 C30 1.383(10) .
C31 C32 1.374(9) .
C31 C36 1.397(10) .
C32 C33 1.385(10) .
C33 C34 1.376(12) .
C34 C35 1.381(11) .
C35 C36 1.377(10) .
C37 C42 1.381(10) .
C37 C38 1.407(10) .
C38 C39 1.386(11) .
C39 C40 1.376(11) .
C40 C41 1.390(11) .
C41 C42 1.386(10) .
C43 C47 1.400(12) .
C43 C44 1.439(11) .
C43 C48 1.509(12) .
C44 C45 1.417(11) .
C44 C49 1.514(11) .
C45 C46 1.444(10) .
C45 C50 1.483(11) .
C46 C47 1.386(12) .
C46 C51 1.522(12) .
C47 C52 1.501(11) .
C53 C58 1.487(14) .
C53 C54 1.522(13) .
C54 C55 1.498(14) .
C55 C56 1.454(14) .
C56 C57 1.535(13) .
C57 C58 1.506(14) .
C59 C60 1.525(14) .
C59 C64 1.531(13) .
C60 C61 1.530(14) .
C61 C62 1.512(13) .
C62 C63 1.525(12) .
C63 C64 1.508(13) .
C65 C70 1.499(17) .
C65 C66 1.574(19) .
C66 C67 1.504(19) .
C67 C68 1.453(16) .
C68 C69 1.519(14) .
C69 C70 1.520(15) .
C71 C76 1.476(16) .
C71 C72 1.525(15) .
C72 C73 1.530(15) .
C73 C74 1.478(16) .
C74 C75 1.504(15) .
C75 C76 1.498(15) .
C77 C79 1.521(12) 2_667
C77 C78 1.552(13) .
C78 C79 1.524(12) .
C79 C77 1.521(12) 2_667
