#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013716.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_7013716
loop_
_publ_author_name
'John, Gordon H.'
'May, Iain'
'Sarsfield, Mark J.'
'Steele, Helen M.'
'Collison, David'
'Helliwell, Madeleine'
'McKinney, James D.'
_publ_section_title
;
 The structural and spectroscopic characterisation of three actinyl
 complexes with coordinated and uncoordinated perrhenate:
 [UO2(ReO4)2(TPPO)3], [[(UO2)(TPPO)3]2(mu2-O2)][ReO4]2 and
 [NpO2(TPPO)4][ReO4].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              734
_journal_page_last               740
_journal_paper_doi               10.1039/b313045b
_journal_year                    2004
_chemical_formula_sum            'C54 H45 O13 P3 Re2 U'
_chemical_formula_weight         1605.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             19100-10-03
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                94.65(4)
_cell_angle_beta                 111.53(4)
_cell_angle_gamma                83.36(3)
_cell_formula_units_Z            2
_cell_length_a                   13.98(1)
_cell_length_b                   15.93(1)
_cell_length_c                   13.23(1)
_cell_measurement_reflns_used    'one image'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2720(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       'Rigaku RAXIS'
_diffrn_measurement_method       '90 x 3 degree phi scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39405
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.932
_refine_diff_density_min         -4.106
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0047(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0383
_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)+(0.0478P)²+8.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9286
_reflns_number_total             10237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313045b.txt
_cod_data_source_block           s870rx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+8.2353P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+8.2353P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2719(3)
_cod_database_code               7013716
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.641716(15) 0.235034(12) 0.415039(14) 0.03018(8) Uani 1 d . . .
Re1 Re -0.64460(3) 0.31364(2) 0.69767(2) 0.06075(11) Uani 1 d . . .
Re2 Re -0.37057(2) 0.18236(3) 0.66010(2) 0.06884(12) Uani 1 d . . .
P1 P -0.92433(12) 0.23917(10) 0.39086(12) 0.0382(3) Uani 1 d . . .
P2 P -0.77288(11) 0.26432(9) 0.11564(11) 0.0340(3) Uani 1 d . . .
P3 P -0.42816(11) 0.22731(9) 0.31313(11) 0.0328(3) Uani 1 d . . .
O1 O -0.6461(3) 0.1246(3) 0.3988(3) 0.0388(9) Uani 1 d . . .
O2 O -0.6372(3) 0.3452(3) 0.4307(3) 0.0430(9) Uani 1 d . . .
O3 O -0.8102(3) 0.2442(3) 0.4213(4) 0.0484(10) Uani 1 d . . .
O4 O -0.7615(3) 0.2517(3) 0.2326(3) 0.0364(8) Uani 1 d . . .
O5 O -0.5406(3) 0.2288(2) 0.3017(3) 0.0346(8) Uani 1 d . . .
O6 O -0.6279(4) 0.2387(3) 0.6014(3) 0.0535(12) Uani 1 d . . .
O7 O -0.7370(7) 0.3896(4) 0.6327(7) 0.109(3) Uani 1 d . . .
O8 O -0.6827(9) 0.2665(6) 0.7848(6) 0.138(4) Uani 1 d . . .
O9 O -0.5341(8) 0.3574(7) 0.7665(8) 0.159(4) Uani 1 d . . .
O10 O -0.4642(4) 0.2054(3) 0.5319(3) 0.0510(11) Uani 1 d . . .
O11 O -0.4151(6) 0.1317(7) 0.7359(7) 0.136(4) Uani 1 d . . .
O12 O -0.2616(6) 0.1335(7) 0.6477(7) 0.138(4) Uani 1 d . . .
O13 O -0.3371(8) 0.2761(8) 0.7318(7) 0.166(5) Uani 1 d . . .
C1 C -0.9709(5) 0.1565(4) 0.2882(5) 0.0441(14) Uani 1 d . . .
C2 C -0.9038(6) 0.0850(4) 0.2845(6) 0.0528(16) Uani 1 d . . .
H2 H -0.8354 0.0816 0.3321 0.063 Uiso 1 calc R . .
C3 C -0.9398(7) 0.0195(5) 0.2097(7) 0.069(2) Uani 1 d . . .
H3 H -0.8959 -0.0284 0.2070 0.083 Uiso 1 calc R . .
C4 C -1.0422(8) 0.0256(6) 0.1382(7) 0.077(3) Uani 1 d . . .
H4 H -1.0664 -0.0184 0.0875 0.093 Uiso 1 calc R . .
C5 C -1.1080(7) 0.0965(6) 0.1421(7) 0.072(2) Uani 1 d . . .
H5 H -1.1763 0.1002 0.0943 0.086 Uiso 1 calc R . .
C6 C -1.0729(6) 0.1604(5) 0.2156(6) 0.0560(17) Uani 1 d . . .
H6 H -1.1177 0.2079 0.2177 0.067 Uiso 1 calc R . .
C7 C -0.9552(5) 0.2171(4) 0.5065(5) 0.0440(14) Uani 1 d . . .
C8 C -1.0023(5) 0.1452(5) 0.5085(6) 0.0524(16) Uani 1 d . . .
H8 H -1.0177 0.1066 0.4494 0.063 Uiso 1 calc R . .
C9 C -1.0269(7) 0.1307(6) 0.5991(7) 0.069(2) Uani 1 d . . .
H9 H -1.0595 0.0831 0.5995 0.083 Uiso 1 calc R . .
C10 C -1.0025(8) 0.1872(7) 0.6873(7) 0.077(3) Uani 1 d . . .
H10 H -1.0185 0.1778 0.7475 0.093 Uiso 1 calc R . .
C11 C -0.9546(8) 0.2574(7) 0.6862(6) 0.081(3) Uani 1 d . . .
H11 H -0.9368 0.2946 0.7467 0.097 Uiso 1 calc R . .
C12 C -0.9321(6) 0.2739(5) 0.5957(6) 0.0624(19) Uani 1 d . . .
H12 H -0.9017 0.3227 0.5951 0.075 Uiso 1 calc R . .
C13 C -0.9971(5) 0.3372(4) 0.3399(5) 0.0477(15) Uani 1 d . . .
C14 C -1.0829(6) 0.3707(5) 0.3634(8) 0.069(2) Uani 1 d . . .
H14 H -1.1040 0.3422 0.4092 0.083 Uiso 1 calc R . .
C15 C -1.1377(7) 0.4450(6) 0.3209(9) 0.082(3) Uani 1 d . . .
H15 H -1.1950 0.4657 0.3382 0.098 Uiso 1 calc R . .
C16 C -1.1097(10) 0.4883(6) 0.2544(10) 0.099(4) Uani 1 d . . .
H16 H -1.1456 0.5396 0.2278 0.119 Uiso 1 calc R . .
C17 C -1.0267(14) 0.4548(8) 0.2268(15) 0.164(8) Uani 1 d . . .
H17 H -1.0083 0.4825 0.1784 0.197 Uiso 1 calc R . .
C18 C -0.9700(10) 0.3798(7) 0.2707(11) 0.114(5) Uani 1 d . . .
H18 H -0.9132 0.3587 0.2526 0.137 Uiso 1 calc R . .
C19 C -0.9074(5) 0.2872(4) 0.0320(4) 0.0415(13) Uani 1 d . . .
C20 C -0.9744(6) 0.2247(5) 0.0175(6) 0.0597(18) Uani 1 d . . .
H20 H -0.9494 0.1727 0.0491 0.072 Uiso 1 calc R . .
C21 C -1.0787(6) 0.2408(6) -0.0444(7) 0.077(3) Uani 1 d . . .
H21 H -1.1228 0.1988 -0.0550 0.092 Uiso 1 calc R . .
C22 C -1.1179(6) 0.3174(6) -0.0902(7) 0.078(3) Uani 1 d . . .
H22 H -1.1882 0.3278 -0.1296 0.094 Uiso 1 calc R . .
C23 C -1.0528(7) 0.3780(7) -0.0773(8) 0.087(3) Uani 1 d . . .
H23 H -1.0789 0.4299 -0.1090 0.104 Uiso 1 calc R . .
C24 C -0.9473(6) 0.3634(5) -0.0171(6) 0.0621(19) Uani 1 d . . .
H24 H -0.9036 0.4051 -0.0101 0.074 Uiso 1 calc R . .
C25 C -0.7078(5) 0.3538(4) 0.1078(5) 0.0389(12) Uani 1 d . . .
C26 C -0.7056(6) 0.4215(4) 0.1827(5) 0.0510(16) Uani 1 d . . .
H26 H -0.7353 0.4184 0.2346 0.061 Uiso 1 calc R . .
C27 C -0.6589(6) 0.4934(4) 0.1795(6) 0.0598(19) Uani 1 d . . .
H27 H -0.6565 0.5381 0.2300 0.072 Uiso 1 calc R . .
C28 C -0.6166(6) 0.4985(5) 0.1019(7) 0.066(2) Uani 1 d . . .
H28 H -0.5864 0.5469 0.0990 0.080 Uiso 1 calc R . .
C29 C -0.6189(7) 0.4313(6) 0.0277(7) 0.072(2) Uani 1 d . . .
H29 H -0.5894 0.4348 -0.0242 0.087 Uiso 1 calc R . .
C30 C -0.6640(6) 0.3597(4) 0.0295(6) 0.0530(16) Uani 1 d . . .
H30 H -0.6654 0.3153 -0.0211 0.064 Uiso 1 calc R . .
C31 C -0.7293(5) 0.1685(4) 0.0568(5) 0.0390(12) Uani 1 d . . .
C32 C -0.7406(6) 0.1642(5) -0.0530(5) 0.0529(16) Uani 1 d . . .
H32 H -0.7729 0.2097 -0.0966 0.064 Uiso 1 calc R . .
C33 C -0.7032(7) 0.0912(5) -0.0959(6) 0.069(2) Uani 1 d . . .
H33 H -0.7085 0.0887 -0.1682 0.083 Uiso 1 calc R . .
C34 C -0.6583(7) 0.0228(5) -0.0331(7) 0.071(2) Uani 1 d . . .
H34 H -0.6327 -0.0254 -0.0631 0.085 Uiso 1 calc R . .
C35 C -0.6506(7) 0.0244(4) 0.0741(7) 0.064(2) Uani 1 d . . .
H35 H -0.6217 -0.0227 0.1159 0.077 Uiso 1 calc R . .
C36 C -0.6871(5) 0.0986(4) 0.1193(5) 0.0475(15) Uani 1 d . . .
H36 H -0.6828 0.1006 0.1912 0.057 Uiso 1 calc R . .
C37 C -0.3639(5) 0.3084(4) 0.4101(5) 0.0386(12) Uani 1 d . . .
C38 C -0.4174(6) 0.3891(4) 0.3961(7) 0.0590(18) Uani 1 d . . .
H38 H -0.4822 0.3974 0.3416 0.071 Uiso 1 calc R . .
C39 C -0.3736(7) 0.4564(5) 0.4636(8) 0.073(2) Uani 1 d . . .
H39 H -0.4086 0.5102 0.4548 0.088 Uiso 1 calc R . .
C40 C -0.2777(7) 0.4430(5) 0.5440(7) 0.073(2) Uani 1 d . . .
H40 H -0.2481 0.4883 0.5891 0.088 Uiso 1 calc R . .
C41 C -0.2249(7) 0.3636(6) 0.5589(7) 0.071(2) Uani 1 d . . .
H41 H -0.1605 0.3555 0.6139 0.085 Uiso 1 calc R . .
C42 C -0.2684(5) 0.2953(4) 0.4910(5) 0.0492(15) Uani 1 d . . .
H42 H -0.2332 0.2415 0.5004 0.059 Uiso 1 calc R . .
C43 C -0.4127(5) 0.2476(4) 0.1871(5) 0.0407(13) Uani 1 d . . .
C44 C -0.3494(6) 0.3048(5) 0.1812(6) 0.0581(18) Uani 1 d . . .
H44 H -0.3162 0.3380 0.2426 0.070 Uiso 1 calc R . .
C45 C -0.3337(8) 0.3141(6) 0.0846(7) 0.079(3) Uani 1 d . . .
H45 H -0.2909 0.3538 0.0818 0.095 Uiso 1 calc R . .
C46 C -0.3816(7) 0.2646(6) -0.0070(7) 0.069(2) Uani 1 d . . .
H46 H -0.3708 0.2702 -0.0713 0.083 Uiso 1 calc R . .
C47 C -0.4456(7) 0.2066(5) -0.0018(6) 0.063(2) Uani 1 d . . .
H47 H -0.4779 0.1732 -0.0633 0.076 Uiso 1 calc R . .
C48 C -0.4628(5) 0.1970(4) 0.0937(5) 0.0493(15) Uani 1 d . . .
H48 H -0.5066 0.1581 0.0961 0.059 Uiso 1 calc R . .
C49 C -0.3610(4) 0.1227(3) 0.3470(4) 0.0350(11) Uani 1 d . . .
C50 C -0.2628(5) 0.1025(4) 0.3436(6) 0.0508(16) Uani 1 d . . .
H50 H -0.2283 0.1438 0.3290 0.061 Uiso 1 calc R . .
C51 C -0.2165(6) 0.0207(4) 0.3621(7) 0.0592(19) Uani 1 d . . .
H51 H -0.1508 0.0073 0.3598 0.071 Uiso 1 calc R . .
C52 C -0.2669(6) -0.0413(4) 0.3840(6) 0.0530(17) Uani 1 d . . .
H52 H -0.2346 -0.0958 0.3979 0.064 Uiso 1 calc R . .
C53 C -0.3644(6) -0.0220(4) 0.3852(6) 0.0563(17) Uani 1 d . . .
H53 H -0.3993 -0.0638 0.3982 0.068 Uiso 1 calc R . .
C54 C -0.4123(5) 0.0610(4) 0.3668(5) 0.0481(15) Uani 1 d . . .
H54 H -0.4785 0.0741 0.3682 0.058 Uiso 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'
Re Re -1.0185 7.2310 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 179.73(17) . . ?
O2 U1 O3 92.57(18) . . ?
O1 U1 O3 87.59(17) . . ?
O2 U1 O4 89.37(16) . . ?
O1 U1 O4 90.46(16) . . ?
O3 U1 O4 72.86(14) . . ?
O2 U1 O6 86.69(17) . . ?
O1 U1 O6 93.57(17) . . ?
O3 U1 O6 71.14(16) . . ?
O4 U1 O6 143.55(15) . . ?
O2 U1 O5 89.56(16) . . ?
O1 U1 O5 90.19(15) . . ?
O3 U1 O5 146.28(14) . . ?
O4 U1 O5 73.52(13) . . ?
O6 U1 O5 142.56(15) . . ?
O2 U1 O10 93.92(18) . . ?
O1 U1 O10 86.10(18) . . ?
O3 U1 O10 139.81(15) . . ?
O4 U1 O10 146.74(14) . . ?
O6 U1 O10 69.71(16) . . ?
O5 U1 O10 73.42(14) . . ?
O9 Re1 O8 109.8(5) . . ?
O9 Re1 O7 109.4(5) . . ?
O8 Re1 O7 109.6(5) . . ?
O9 Re1 O6 110.6(5) . . ?
O8 Re1 O6 109.0(4) . . ?
O7 Re1 O6 108.4(3) . . ?
O11 Re2 O12 113.5(5) . . ?
O11 Re2 O13 104.5(5) . . ?
O12 Re2 O13 106.2(6) . . ?
O11 Re2 O10 112.9(3) . . ?
O12 Re2 O10 110.8(3) . . ?
O13 Re2 O10 108.4(4) . . ?
O3 P1 C13 111.5(3) . . ?
O3 P1 C7 111.6(3) . . ?
C13 P1 C7 106.6(3) . . ?
O3 P1 C1 111.5(3) . . ?
C13 P1 C1 108.1(3) . . ?
C7 P1 C1 107.3(3) . . ?
O4 P2 C31 110.6(3) . . ?
O4 P2 C25 111.1(2) . . ?
C31 P2 C25 112.3(3) . . ?
O4 P2 C19 110.5(2) . . ?
C31 P2 C19 105.8(3) . . ?
C25 P2 C19 106.3(3) . . ?
O5 P3 C37 111.4(2) . . ?
O5 P3 C43 113.1(3) . . ?
C37 P3 C43 105.4(3) . . ?
O5 P3 C49 110.9(2) . . ?
C37 P3 C49 112.0(3) . . ?
C43 P3 C49 103.8(3) . . ?
P1 O3 U1 162.7(3) . . ?
P2 O4 U1 145.0(2) . . ?
P3 O5 U1 139.2(2) . . ?
Re1 O6 U1 137.5(2) . . ?
Re2 O10 U1 150.7(2) . . ?
C6 C1 C2 119.2(6) . . ?
C6 C1 P1 121.9(5) . . ?
C2 C1 P1 118.9(5) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 121.3(8) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 119.1(6) . . ?
C12 C7 P1 119.0(5) . . ?
C8 C7 P1 121.9(5) . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.8(8) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 117.5(7) . . ?
C18 C13 P1 118.9(6) . . ?
C14 C13 P1 123.6(5) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.4(9) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 120.7(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.6(9) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 118.6(6) . . ?
C24 C19 P2 123.4(5) . . ?
C20 C19 P2 118.0(5) . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(8) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 119.4(6) . . ?
C30 C25 P2 123.7(5) . . ?
C26 C25 P2 116.9(5) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 121.2(8) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 119.6(7) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C36 C31 C32 119.9(6) . . ?
C36 C31 P2 120.1(4) . . ?
C32 C31 P2 120.0(5) . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 118.9(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120.1(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 120.5(6) . . ?
C42 C37 P3 124.4(5) . . ?
C38 C37 P3 115.0(5) . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.1(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 119.9(8) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 119.2(7) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C48 119.4(6) . . ?
C44 C43 P3 122.8(5) . . ?
C48 C43 P3 117.7(5) . . ?
C43 C44 C45 121.0(8) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.2(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 121.4(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C43 118.9(7) . . ?
C47 C48 H48 120.6 . . ?
C43 C48 H48 120.6 . . ?
C54 C49 C50 119.9(5) . . ?
C54 C49 P3 119.0(4) . . ?
C50 C49 P3 120.9(5) . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.8(7) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.2(7) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.8(6) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
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 O2 1.756(4) . ?
U1 O1 1.759(4) . ?
U1 O3 2.374(4) . ?
U1 O4 2.394(3) . ?
U1 O6 2.398(4) . ?
U1 O5 2.399(4) . ?
U1 O10 2.408(4) . ?
Re1 O9 1.677(8) . ?
Re1 O8 1.690(7) . ?
Re1 O7 1.693(8) . ?
Re1 O6 1.734(4) . ?
Re2 O11 1.658(7) . ?
Re2 O12 1.685(8) . ?
Re2 O13 1.719(10) . ?
Re2 O10 1.756(4) . ?
P1 O3 1.505(4) . ?
P1 C13 1.796(7) . ?
P1 C7 1.805(6) . ?
P1 C1 1.806(7) . ?
P2 O4 1.524(4) . ?
P2 C31 1.802(6) . ?
P2 C25 1.806(6) . ?
P2 C19 1.809(6) . ?
P3 O5 1.520(4) . ?
P3 C37 1.809(6) . ?
P3 C43 1.817(6) . ?
P3 C49 1.819(6) . ?
C1 C6 1.394(9) . ?
C1 C2 1.399(9) . ?
C2 C3 1.382(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.389(10) . ?
C7 C8 1.392(9) . ?
C8 C9 1.404(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.363(10) . ?
C13 C14 1.386(9) . ?
C14 C15 1.373(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.347(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.382(9) . ?
C19 C20 1.400(9) . ?
C20 C21 1.390(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.396(9) . ?
C25 C26 1.400(9) . ?
C26 C27 1.394(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.383(9) . ?
C31 C32 1.398(8) . ?
C32 C33 1.384(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.408(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.377(9) . ?
C37 C38 1.400(9) . ?
C38 C39 1.385(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.398(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.366(9) . ?
C43 C48 1.414(9) . ?
C44 C45 1.396(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.375(8) . ?
C49 C50 1.389(9) . ?
C50 C51 1.386(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.382(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.368(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.408(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 O3 U1 -93.9(10) . . . . ?
C7 P1 O3 U1 147.0(9) . . . . ?
C1 P1 O3 U1 27.1(11) . . . . ?
O2 U1 O3 P1 116.2(10) . . . . ?
O1 U1 O3 P1 -63.6(10) . . . . ?
O4 U1 O3 P1 27.7(10) . . . . ?
O6 U1 O3 P1 -158.2(10) . . . . ?
O5 U1 O3 P1 23.2(12) . . . . ?
O10 U1 O3 P1 -144.6(9) . . . . ?
C31 P2 O4 U1 72.4(5) . . . . ?
C25 P2 O4 U1 -53.0(5) . . . . ?
C19 P2 O4 U1 -170.8(4) . . . . ?
O2 U1 O4 P2 81.3(4) . . . . ?
O1 U1 O4 P2 -98.5(4) . . . . ?
O3 U1 O4 P2 174.2(5) . . . . ?
O6 U1 O4 P2 164.9(3) . . . . ?
O5 U1 O4 P2 -8.4(4) . . . . ?
O10 U1 O4 P2 -14.9(6) . . . . ?
C37 P3 O5 U1 -47.5(4) . . . . ?
C43 P3 O5 U1 -166.0(3) . . . . ?
C49 P3 O5 U1 77.9(4) . . . . ?
O2 U1 O5 P3 81.9(4) . . . . ?
O1 U1 O5 P3 -98.2(4) . . . . ?
O3 U1 O5 P3 175.8(3) . . . . ?
O4 U1 O5 P3 171.4(4) . . . . ?
O6 U1 O5 P3 -2.1(5) . . . . ?
O10 U1 O5 P3 -12.3(3) . . . . ?
O9 Re1 O6 U1 -89.2(6) . . . . ?
O8 Re1 O6 U1 150.1(5) . . . . ?
O7 Re1 O6 U1 30.8(5) . . . . ?
O2 U1 O6 Re1 17.1(4) . . . . ?
O1 U1 O6 Re1 -162.9(4) . . . . ?
O3 U1 O6 Re1 -76.7(4) . . . . ?
O4 U1 O6 Re1 -67.3(5) . . . . ?
O5 U1 O6 Re1 102.1(4) . . . . ?
O10 U1 O6 Re1 112.5(4) . . . . ?
O11 Re2 O10 U1 28.1(7) . . . . ?
O12 Re2 O10 U1 156.7(6) . . . . ?
O13 Re2 O10 U1 -87.1(7) . . . . ?
O2 U1 O10 Re2 95.3(6) . . . . ?
O1 U1 O10 Re2 -85.0(6) . . . . ?
O3 U1 O10 Re2 -3.4(7) . . . . ?
O4 U1 O10 Re2 -169.9(4) . . . . ?
O6 U1 O10 Re2 10.3(5) . . . . ?
O5 U1 O10 Re2 -176.4(6) . . . . ?
O3 P1 C1 C6 -152.7(5) . . . . ?
C13 P1 C1 C6 -29.8(6) . . . . ?
C7 P1 C1 C6 84.8(6) . . . . ?
O3 P1 C1 C2 30.0(6) . . . . ?
C13 P1 C1 C2 152.9(5) . . . . ?
C7 P1 C1 C2 -92.5(6) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
P1 C1 C2 C3 177.0(6) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C3 C4 C5 C6 0.1(14) . . . . ?
C4 C5 C6 C1 0.0(13) . . . . ?
C2 C1 C6 C5 0.2(11) . . . . ?
P1 C1 C6 C5 -177.1(6) . . . . ?
O3 P1 C7 C12 60.7(6) . . . . ?
C13 P1 C7 C12 -61.2(6) . . . . ?
C1 P1 C7 C12 -176.8(6) . . . . ?
O3 P1 C7 C8 -119.9(5) . . . . ?
C13 P1 C7 C8 118.2(6) . . . . ?
C1 P1 C7 C8 2.6(6) . . . . ?
C12 C7 C8 C9 0.5(11) . . . . ?
P1 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 -1.1(12) . . . . ?
C8 C9 C10 C11 0.1(13) . . . . ?
C9 C10 C11 C12 1.6(15) . . . . ?
C8 C7 C12 C11 1.2(11) . . . . ?
P1 C7 C12 C11 -179.4(7) . . . . ?
C10 C11 C12 C7 -2.2(14) . . . . ?
O3 P1 C13 C18 41.7(10) . . . . ?
C7 P1 C13 C18 163.7(9) . . . . ?
C1 P1 C13 C18 -81.2(9) . . . . ?
O3 P1 C13 C14 -141.1(7) . . . . ?
C7 P1 C13 C14 -19.1(8) . . . . ?
C1 P1 C13 C14 95.9(7) . . . . ?
C18 C13 C14 C15 -1.4(15) . . . . ?
P1 C13 C14 C15 -178.6(7) . . . . ?
C13 C14 C15 C16 -0.1(16) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
P1 C13 C18 C17 178.0(13) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
O4 P2 C19 C24 115.3(6) . . . . ?
C31 P2 C19 C24 -124.9(6) . . . . ?
C25 P2 C19 C24 -5.3(7) . . . . ?
O4 P2 C19 C20 -63.9(6) . . . . ?
C31 P2 C19 C20 55.8(6) . . . . ?
C25 P2 C19 C20 175.4(5) . . . . ?
C24 C19 C20 C21 -0.6(11) . . . . ?
P2 C19 C20 C21 178.6(7) . . . . ?
C19 C20 C21 C22 -1.2(14) . . . . ?
C20 C21 C22 C23 1.9(16) . . . . ?
C21 C22 C23 C24 -0.8(17) . . . . ?
C20 C19 C24 C23 1.7(12) . . . . ?
P2 C19 C24 C23 -177.5(7) . . . . ?
C22 C23 C24 C19 -1.0(16) . . . . ?
O4 P2 C25 C30 149.8(5) . . . . ?
C31 P2 C25 C30 25.3(6) . . . . ?
C19 P2 C25 C30 -89.9(6) . . . . ?
O4 P2 C25 C26 -32.7(6) . . . . ?
C31 P2 C25 C26 -157.2(5) . . . . ?
C19 P2 C25 C26 87.6(5) . . . . ?
C30 C25 C26 C27 -0.7(10) . . . . ?
P2 C25 C26 C27 -178.4(5) . . . . ?
C25 C26 C27 C28 1.0(11) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C30 0.7(13) . . . . ?
C28 C29 C30 C25 -0.5(13) . . . . ?
C26 C25 C30 C29 0.5(11) . . . . ?
P2 C25 C30 C29 177.9(6) . . . . ?
O4 P2 C31 C36 -3.4(6) . . . . ?
C25 P2 C31 C36 121.3(5) . . . . ?
C19 P2 C31 C36 -123.1(5) . . . . ?
O4 P2 C31 C32 174.9(5) . . . . ?
C25 P2 C31 C32 -60.4(6) . . . . ?
C19 P2 C31 C32 55.2(6) . . . . ?
C36 C31 C32 C33 -4.1(11) . . . . ?
P2 C31 C32 C33 177.6(6) . . . . ?
C31 C32 C33 C34 2.0(12) . . . . ?
C32 C33 C34 C35 0.9(14) . . . . ?
C33 C34 C35 C36 -1.7(13) . . . . ?
C32 C31 C36 C35 3.3(10) . . . . ?
P2 C31 C36 C35 -178.4(6) . . . . ?
C34 C35 C36 C31 -0.4(12) . . . . ?
O5 P3 C37 C42 133.5(5) . . . . ?
C43 P3 C37 C42 -103.6(6) . . . . ?
C49 P3 C37 C42 8.6(6) . . . . ?
O5 P3 C37 C38 -48.3(6) . . . . ?
C43 P3 C37 C38 74.7(5) . . . . ?
C49 P3 C37 C38 -173.2(5) . . . . ?
C42 C37 C38 C39 0.5(11) . . . . ?
P3 C37 C38 C39 -177.9(6) . . . . ?
C37 C38 C39 C40 -0.1(13) . . . . ?
C38 C39 C40 C41 -0.4(14) . . . . ?
C39 C40 C41 C42 0.6(14) . . . . ?
C38 C37 C42 C41 -0.3(10) . . . . ?
P3 C37 C42 C41 177.8(6) . . . . ?
C40 C41 C42 C37 -0.2(12) . . . . ?
O5 P3 C43 C44 131.5(6) . . . . ?
C37 P3 C43 C44 9.6(6) . . . . ?
C49 P3 C43 C44 -108.3(6) . . . . ?
O5 P3 C43 C48 -53.3(6) . . . . ?
C37 P3 C43 C48 -175.2(5) . . . . ?
C49 P3 C43 C48 66.9(5) . . . . ?
C48 C43 C44 C45 0.1(11) . . . . ?
P3 C43 C44 C45 175.3(7) . . . . ?
C43 C44 C45 C46 -0.7(14) . . . . ?
C44 C45 C46 C47 0.6(14) . . . . ?
C45 C46 C47 C48 0.0(13) . . . . ?
C46 C47 C48 C43 -0.5(11) . . . . ?
C44 C43 C48 C47 0.4(10) . . . . ?
P3 C43 C48 C47 -174.9(5) . . . . ?
O5 P3 C49 C54 -5.2(6) . . . . ?
C37 P3 C49 C54 119.9(5) . . . . ?
C43 P3 C49 C54 -126.9(5) . . . . ?
O5 P3 C49 C50 169.2(5) . . . . ?
C37 P3 C49 C50 -65.7(6) . . . . ?
C43 P3 C49 C50 47.5(6) . . . . ?
C54 C49 C50 C51 -1.1(10) . . . . ?
P3 C49 C50 C51 -175.4(5) . . . . ?
C49 C50 C51 C52 0.0(11) . . . . ?
C50 C51 C52 C53 1.4(11) . . . . ?
C51 C52 C53 C54 -1.5(11) . . . . ?
C50 C49 C54 C53 0.9(10) . . . . ?
P3 C49 C54 C53 175.3(5) . . . . ?
C52 C53 C54 C49 0.4(11) . . . . ?
