#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309756.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_4309756
loop_
_publ_author_name
'Gordon H. John'
'Iain May'
'Clint A. Sharrad'
'Andrew D. Sutton'
'David Collison'
'Madeleine Helliwell'
'Mark J. Sarsfield'
_publ_section_title
;
The Synthesis, Structural, and Spectroscopic Characterization of
Uranium(IV) Perrhenate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7606
_journal_page_last               7615
_journal_paper_doi               10.1021/ic0507971
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C79 H73 N2 O19 P6 Re3 U'
_chemical_formula_weight         2336.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2883(7)
_cell_length_b                   29.7796(16)
_cell_length_c                   20.2358(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8007.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49408
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    6.727
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                8818
_reflns_number_total             11544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0507971si20050518_120616.cif
_cod_data_source_block           s1856
_cod_database_code               4309756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.87839(3) 0.880763(13) 0.365204(19) 0.01487(12) Uani 1 1 d . . .
Re1 Re 0.93293(3) 0.937554(15) 0.53324(2) 0.02339(13) Uani 1 1 d . . .
Re2 Re 0.61907(4) 0.682988(17) 0.62331(2) 0.02956(14) Uani 1 1 d . . .
Re3 Re 0.29204(3) 0.639551(16) 0.31952(2) 0.02375(13) Uani 1 1 d . . .
P2 P 0.6974(2) 0.83256(9) 0.48489(14) 0.0164(6) Uani 1 1 d . . .
P3 P 0.9283(2) 0.97977(9) 0.26122(14) 0.0169(6) Uani 1 1 d . . .
P1 P 0.8566(2) 0.76581(9) 0.44369(13) 0.0159(6) Uani 1 1 d . . .
P4 P 0.7321(2) 0.98669(9) 0.33278(14) 0.0177(7) Uani 1 1 d . . .
P5 P 1.0699(2) 0.81044(9) 0.28529(14) 0.0179(7) Uani 1 1 d . . .
P6 P 1.1382(2) 0.84661(9) 0.41524(14) 0.0173(6) Uani 1 1 d . . .
O2 O 0.7497(5) 0.8693(2) 0.4460(3) 0.0148(16) Uani 1 1 d . . .
O8 O 0.9081(5) 0.9372(2) 0.4484(4) 0.0215(18) Uani 1 1 d . . .
O10 O 0.8525(6) 0.9733(3) 0.5715(4) 0.036(2) Uani 1 1 d . . .
O5 O 0.9990(5) 0.8500(2) 0.2912(3) 0.0163(16) Uani 1 1 d . . .
O9 O 0.9164(5) 0.8858(3) 0.5659(4) 0.0290(19) Uani 1 1 d . . .
O14 O 0.6307(6) 0.6595(3) 0.7021(4) 0.043(2) Uani 1 1 d . . .
O16 O 0.4176(6) 0.6309(3) 0.3095(6) 0.066(3) Uani 1 1 d . . .
O3 O 0.9549(5) 0.9393(2) 0.3016(3) 0.0167(16) Uani 1 1 d . . .
O12 O 0.7324(6) 0.7028(3) 0.5959(4) 0.045(2) Uani 1 1 d . . .
O19 O 0.2305(6) 0.6149(3) 0.2542(5) 0.052(3) Uani 1 1 d . . .
C2 C 1.0026(8) 0.6995(4) 0.4441(6) 0.025(3) Uani 1 1 d . . .
H2 H 0.9732 0.6905 0.4045 0.030 Uiso 1 1 calc R . .
O6 O 1.0373(5) 0.8686(2) 0.4274(3) 0.0162(16) Uani 1 1 d . . .
O4 O 0.7556(5) 0.9395(2) 0.3521(3) 0.0196(17) Uani 1 1 d . . .
O1 O 0.8894(5) 0.8019(2) 0.3969(3) 0.0169(16) Uani 1 1 d . . .
C67 C 1.3433(8) 0.9459(3) 0.3072(5) 0.022(3) Uani 1 1 d . . .
H67 H 1.3833 0.9659 0.2837 0.027 Uiso 1 1 calc R . .
C71 C 1.1597(8) 0.8456(4) 0.5503(5) 0.023(3) Uani 1 1 d . . .
H71 H 1.1055 0.8653 0.5505 0.028 Uiso 1 1 calc R . .
O13 O 0.5389(7) 0.7264(3) 0.6253(6) 0.083(4) Uani 1 1 d . . .
O18 O 0.2527(7) 0.6112(3) 0.3888(5) 0.060(3) Uani 1 1 d . . .
C25 C 0.5867(8) 0.8284(4) 0.6021(5) 0.025(3) Uani 1 1 d . . .
H25 H 0.5723 0.7987 0.5914 0.030 Uiso 1 1 calc R . .
O17 O 0.2643(6) 0.6950(3) 0.3246(4) 0.046(2) Uani 1 1 d . . .
C35 C 0.7832(8) 0.9370(5) 0.0672(6) 0.036(3) Uani 1 1 d . . .
H35 H 0.7525 0.9275 0.0283 0.043 Uiso 1 1 calc R . .
C30 C 1.1877(8) 1.0149(4) 0.1693(6) 0.035(3) Uani 1 1 d . . .
H30 H 1.2262 1.0037 0.1348 0.042 Uiso 1 1 calc R . .
O11 O 1.0536(6) 0.9552(3) 0.5503(4) 0.045(2) Uani 1 1 d . . .
O15 O 0.5792(7) 0.6420(4) 0.5707(4) 0.067(3) Uani 1 1 d . . .
C9 C 0.6891(8) 0.6534(4) 0.4032(6) 0.030(3) Uani 1 1 d . . .
H9 H 0.6702 0.6270 0.4244 0.036 Uiso 1 1 calc R . .
C11 C 0.6849(8) 0.7017(4) 0.3081(6) 0.027(3) Uani 1 1 d . . .
H11 H 0.6629 0.7069 0.2651 0.032 Uiso 1 1 calc R . .
C12 C 0.7469(7) 0.7336(4) 0.3402(5) 0.021(3) Uani 1 1 d . . .
H12 H 0.7651 0.7601 0.3189 0.025 Uiso 1 1 calc R . .
C48 C 0.6015(8) 1.0609(4) 0.5080(6) 0.033(3) Uani 1 1 d . . .
H48 H 0.5733 1.0755 0.5440 0.040 Uiso 1 1 calc R . .
C3 C 1.0872(9) 0.6772(4) 0.4674(7) 0.036(3) Uani 1 1 d . . .
H3 H 1.1155 0.6540 0.4429 0.043 Uiso 1 1 calc R . .
C70 C 1.1950(7) 0.8286(3) 0.4907(5) 0.018(3) Uani 1 1 d . . .
C37 C 0.8762(8) 0.9199(4) 0.1663(6) 0.026(3) Uani 1 1 d . . .
H37 H 0.9085 0.8988 0.1928 0.031 Uiso 1 1 calc R . .
C24 C 0.5521(8) 0.8474(5) 0.6603(5) 0.032(3) Uani 1 1 d . . .
H24 H 0.5160 0.8296 0.6896 0.039 Uiso 1 1 calc R . .
C19 C 0.5798(7) 0.8228(4) 0.3739(5) 0.024(3) Uani 1 1 d . . .
H19 H 0.6080 0.8501 0.3611 0.029 Uiso 1 1 calc R . .
C32 C 0.8692(7) 0.9643(4) 0.1856(5) 0.019(3) Uani 1 1 d . . .
C42 C 0.5059(8) 0.9828(4) 0.1621(6) 0.027(3) Uani 1 1 d . . .
H42 H 0.4601 0.9811 0.1273 0.032 Uiso 1 1 calc R . .
C33 C 0.8206(8) 0.9944(4) 0.1451(5) 0.025(3) Uani 1 1 d . . .
H33 H 0.8162 1.0244 0.1575 0.030 Uiso 1 1 calc R . .
C51 C 1.0081(7) 0.7615(3) 0.2535(5) 0.016(2) Uani 1 1 d . . .
C55 C 0.8745(8) 0.7306(4) 0.1869(5) 0.026(3) Uani 1 1 d . . .
H55 H 0.8162 0.7346 0.1620 0.031 Uiso 1 1 calc R . .
C56 C 0.9227(8) 0.7685(4) 0.2149(5) 0.025(3) Uani 1 1 d . . .
H56 H 0.8979 0.7973 0.2078 0.030 Uiso 1 1 calc R . .
C68 C 1.2527(8) 0.9602(4) 0.3339(5) 0.026(3) Uani 1 1 d . . .
H68 H 1.2338 0.9901 0.3299 0.031 Uiso 1 1 calc R . .
C23 C 0.5693(8) 0.8914(4) 0.6762(6) 0.031(3) Uani 1 1 d . . .
H23 H 0.5438 0.9033 0.7153 0.037 Uiso 1 1 calc R . .
C58 C 1.2484(7) 0.7952(4) 0.2182(5) 0.021(3) Uani 1 1 d . . .
H58 H 1.2472 0.7666 0.2366 0.025 Uiso 1 1 calc R . .
C17 C 0.4706(8) 0.7597(4) 0.3530(6) 0.029(3) Uani 1 1 d . . .
H17 H 0.4259 0.7445 0.3255 0.035 Uiso 1 1 calc R . .
C72 C 1.2043(8) 0.8333(4) 0.6089(6) 0.027(3) Uani 1 1 d . . .
H72 H 1.1794 0.8445 0.6486 0.033 Uiso 1 1 calc R . .
C60 C 1.3257(9) 0.8517(4) 0.1490(6) 0.037(3) Uani 1 1 d . . .
H60 H 1.3780 0.8602 0.1212 0.044 Uiso 1 1 calc R . .
C1 C 0.9610(7) 0.7353(3) 0.4798(5) 0.015(2) Uani 1 1 d . . .
C66 C 1.3738(8) 0.9020(4) 0.3156(5) 0.027(3) Uani 1 1 d . . .
H66 H 1.4352 0.8923 0.2987 0.032 Uiso 1 1 calc R . .
C41 C 0.5302(8) 1.0235(4) 0.1898(5) 0.022(3) Uani 1 1 d . . .
H41 H 0.5010 1.0497 0.1736 0.027 Uiso 1 1 calc R . .
C18 C 0.5138(7) 0.8005(4) 0.3314(6) 0.023(3) Uani 1 1 d . . .
H18 H 0.4985 0.8122 0.2899 0.027 Uiso 1 1 calc R . .
C53 C 0.9973(8) 0.6804(4) 0.2345(6) 0.030(3) Uani 1 1 d . . .
H53 H 1.0218 0.6515 0.2417 0.036 Uiso 1 1 calc R . .
C31 C 1.0986(8) 0.9944(4) 0.1883(6) 0.027(3) Uani 1 1 d . . .
H31 H 1.0787 0.9684 0.1665 0.033 Uiso 1 1 calc R . .
C61 C 1.2489(8) 0.8817(4) 0.1609(5) 0.028(3) Uani 1 1 d . . .
H61 H 1.2494 0.9100 0.1416 0.034 Uiso 1 1 calc R . .
C36 C 0.8336(9) 0.9076(4) 0.1063(6) 0.036(3) Uani 1 1 d . . .
H36 H 0.8400 0.8780 0.0923 0.044 Uiso 1 1 calc R . .
C38 C 0.8452(7) 1.0158(3) 0.3059(5) 0.015(2) Uani 1 1 d . . .
H38A H 0.8262 1.0409 0.2779 0.018 Uiso 1 1 calc R . .
H38B H 0.8801 1.0277 0.3442 0.018 Uiso 1 1 calc R . .
C8 C 0.7514(8) 0.6847(4) 0.4351(6) 0.025(3) Uani 1 1 d . . .
H8 H 0.7745 0.6789 0.4777 0.030 Uiso 1 1 calc R . .
C20 C 0.6445(7) 0.8557(3) 0.5597(5) 0.018(3) Uani 1 1 d . . .
C15 C 0.5590(7) 0.7643(4) 0.4562(5) 0.022(3) Uani 1 1 d . . .
H15 H 0.5732 0.7526 0.4978 0.026 Uiso 1 1 calc R . .
C40 C 0.5983(7) 1.0257(4) 0.2421(5) 0.023(3) Uani 1 1 d . . .
H40 H 0.6141 1.0532 0.2611 0.027 Uiso 1 1 calc R . .
C16 C 0.4942(8) 0.7421(4) 0.4149(6) 0.025(3) Uani 1 1 d . . .
H16 H 0.4657 0.7151 0.4282 0.030 Uiso 1 1 calc R . .
C57 C 1.1703(7) 0.8262(4) 0.2303(5) 0.020(3) Uani 1 1 d . . .
C6 C 1.0063(8) 0.7480(4) 0.5381(5) 0.027(3) Uani 1 1 d . . .
H6 H 0.9813 0.7725 0.5614 0.033 Uiso 1 1 calc R . .
C69 C 1.1896(7) 0.9300(4) 0.3668(5) 0.020(3) Uani 1 1 d . . .
H69 H 1.1280 0.9394 0.3834 0.024 Uiso 1 1 calc R . .
C59 C 1.3270(8) 0.8088(4) 0.1777(6) 0.033(3) Uani 1 1 d . . .
H59 H 1.3805 0.7894 0.1696 0.039 Uiso 1 1 calc R . .
C22 C 0.6238(8) 0.9178(4) 0.6348(6) 0.030(3) Uani 1 1 d . . .
H22 H 0.6364 0.9476 0.6456 0.037 Uiso 1 1 calc R . .
C52 C 1.0459(8) 0.7181(4) 0.2627(6) 0.031(3) Uani 1 1 d . . .
H52 H 1.1039 0.7140 0.2878 0.037 Uiso 1 1 calc R . .
C44 C 0.6174(7) 0.9464(4) 0.2376(5) 0.022(3) Uani 1 1 d . . .
H44 H 0.6458 0.9200 0.2533 0.026 Uiso 1 1 calc R . .
C5 C 1.0886(8) 0.7249(4) 0.5625(6) 0.035(3) Uani 1 1 d . . .
H5 H 1.1169 0.7330 0.6029 0.042 Uiso 1 1 calc R . .
C45 C 0.6820(7) 1.0176(4) 0.4007(6) 0.022(3) Uani 1 1 d . . .
C75 C 1.2777(7) 0.7991(4) 0.4903(5) 0.023(3) Uani 1 1 d . . .
H75 H 1.3021 0.7879 0.4506 0.028 Uiso 1 1 calc R . .
C7 C 0.7794(7) 0.7249(3) 0.4027(5) 0.017(2) Uani 1 1 d . . .
C13 C 0.7875(7) 0.7911(3) 0.5116(5) 0.018(2) Uani 1 1 d . . .
H13A H 0.7525 0.7676 0.5356 0.021 Uiso 1 1 calc R . .
H13B H 0.8349 0.8050 0.5418 0.021 Uiso 1 1 calc R . .
C47 C 0.6275(8) 1.0851(4) 0.4528(6) 0.028(3) Uani 1 1 d . . .
H47 H 0.6175 1.1160 0.4518 0.034 Uiso 1 1 calc R . .
C62 C 1.1716(8) 0.8690(4) 0.2015(6) 0.025(3) Uani 1 1 d . . .
H62 H 1.1195 0.8891 0.2101 0.030 Uiso 1 1 calc R . .
C74 C 1.3229(8) 0.7870(4) 0.5502(6) 0.027(3) Uani 1 1 d . . .
H74 H 1.3772 0.7672 0.5506 0.032 Uiso 1 1 calc R . .
C65 C 1.3123(8) 0.8723(4) 0.3494(5) 0.024(3) Uani 1 1 d . . .
H65 H 1.3334 0.8428 0.3554 0.028 Uiso 1 1 calc R . .
C46 C 0.6687(8) 1.0636(4) 0.3987(6) 0.027(3) Uani 1 1 d . . .
H46 H 0.6872 1.0798 0.3614 0.032 Uiso 1 1 calc R . .
C29 C 1.2164(9) 1.0519(4) 0.2030(7) 0.037(3) Uani 1 1 d . . .
H29 H 1.2765 1.0659 0.1920 0.045 Uiso 1 1 calc R . .
C43 C 0.5497(8) 0.9453(4) 0.1861(6) 0.026(3) Uani 1 1 d . . .
H43 H 0.5336 0.9177 0.1671 0.032 Uiso 1 1 calc R . .
C39 C 0.6426(7) 0.9867(3) 0.2659(5) 0.018(3) Uani 1 1 d . . .
C21 C 0.6609(8) 0.8997(4) 0.5757(5) 0.022(3) Uani 1 1 d . . .
H21 H 0.6971 0.9180 0.5470 0.026 Uiso 1 1 calc R . .
C10 C 0.6566(8) 0.6623(4) 0.3409(6) 0.028(3) Uani 1 1 d . . .
H10 H 0.6148 0.6418 0.3195 0.033 Uiso 1 1 calc R . .
C27 C 1.0681(8) 1.0490(4) 0.2718(6) 0.029(3) Uani 1 1 d . . .
H27 H 1.0288 1.0607 0.3057 0.035 Uiso 1 1 calc R . .
C28 C 1.1578(9) 1.0696(4) 0.2542(7) 0.043(4) Uani 1 1 d . . .
H28 H 1.1791 1.0953 0.2764 0.052 Uiso 1 1 calc R . .
C73 C 1.2863(8) 0.8044(4) 0.6093(6) 0.030(3) Uani 1 1 d . . .
H73 H 1.3169 0.7967 0.6491 0.036 Uiso 1 1 calc R . .
C64 C 1.2206(7) 0.8857(4) 0.3743(5) 0.018(3) Uani 1 1 d . . .
C54 C 0.9127(9) 0.6874(4) 0.1960(6) 0.028(3) Uani 1 1 d . . .
H54 H 0.8809 0.6631 0.1759 0.033 Uiso 1 1 calc R . .
C34 C 0.7788(9) 0.9806(5) 0.0867(6) 0.039(3) Uani 1 1 d . . .
H34 H 0.7466 1.0015 0.0597 0.047 Uiso 1 1 calc R . .
C26 C 1.0383(7) 1.0109(3) 0.2381(5) 0.018(3) Uani 1 1 d . . .
C63 C 1.1267(7) 0.7968(3) 0.3637(5) 0.018(3) Uani 1 1 d . . .
H63A H 1.1929 0.7839 0.3564 0.022 Uiso 1 1 calc R . .
H63B H 1.0859 0.7745 0.3862 0.022 Uiso 1 1 calc R . .
C50 C 0.6567(9) 0.9946(4) 0.4563(6) 0.034(3) Uani 1 1 d . . .
H50 H 0.6669 0.9638 0.4578 0.041 Uiso 1 1 calc R . .
C4 C 1.1290(9) 0.6895(5) 0.5266(7) 0.042(4) Uani 1 1 d . . .
H4 H 1.1847 0.6740 0.5429 0.051 Uiso 1 1 calc R . .
C49 C 0.6164(9) 1.0161(4) 0.5106(6) 0.042(3) Uani 1 1 d . . .
H49 H 0.5998 0.9999 0.5483 0.050 Uiso 1 1 calc R . .
N1 N 0.3973(9) 0.0400(4) 0.0426(6) 0.053(4) Uani 1 1 d . . .
C77 C 0.4722(13) 0.0550(5) 0.0273(7) 0.047(4) Uani 1 1 d . . .
C79 C 0.9306(14) 0.0591(5) 0.0007(8) 0.061(5) Uani 1 1 d . . .
N2 N 0.8738(12) 0.0546(5) -0.0407(7) 0.082(5) Uani 1 1 d . . .
C76 C 0.5705(10) 0.0723(5) 0.0081(7) 0.050(4) Uani 1 1 d . . .
H76A H 0.6186 0.0660 0.0424 0.075 Uiso 1 1 calc R . .
H76B H 0.5662 0.1042 0.0016 0.075 Uiso 1 1 calc R . .
H76C H 0.5914 0.0582 -0.0322 0.075 Uiso 1 1 calc R . .
C78 C 1.0036(13) 0.0633(5) 0.0522(8) 0.074(5) Uani 1 1 d . . .
H78A H 1.0409 0.0359 0.0559 0.111 Uiso 1 1 calc R . .
H78B H 0.9702 0.0695 0.0932 0.111 Uiso 1 1 calc R . .
H78C H 1.0487 0.0875 0.0420 0.111 Uiso 1 1 calc R . .
O7 O 0.7812(5) 0.8547(2) 0.2900(3) 0.0205(17) Uiso 1 1 d . . .
H7 H 0.7896 0.8276 0.2867 0.031 Uiso 1 1 calc R . .
C14 C 0.6039(7) 0.8045(3) 0.4357(5) 0.014(2) Uiso 1 1 d . . .
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'
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
O7 U1 O5 79.6(2) . . ?
O7 U1 O3 97.9(2) . . ?
O5 U1 O3 69.7(2) . . ?
O7 U1 O2 90.2(2) . . ?
O5 U1 O2 149.1(2) . . ?
O3 U1 O2 140.9(2) . . ?
O7 U1 O4 77.1(2) . . ?
O5 U1 O4 131.9(2) . . ?
O3 U1 O4 72.6(2) . . ?
O2 U1 O4 72.2(2) . . ?
O7 U1 O8 147.9(2) . . ?
O5 U1 O8 126.8(2) . . ?
O3 U1 O8 78.4(2) . . ?
O2 U1 O8 74.9(2) . . ?
O4 U1 O8 71.3(2) . . ?
O7 U1 O1 82.8(2) . . ?
O5 U1 O1 75.8(2) . . ?
O3 U1 O1 144.8(2) . . ?
O2 U1 O1 74.0(2) . . ?
O4 U1 O1 140.3(2) . . ?
O8 U1 O1 118.5(2) . . ?
O7 U1 O6 145.0(2) . . ?
O5 U1 O6 71.9(2) . . ?
O3 U1 O6 91.0(2) . . ?
O2 U1 O6 104.0(2) . . ?
O4 U1 O6 137.5(2) . . ?
O8 U1 O6 67.1(2) . . ?
O1 U1 O6 71.1(2) . . ?
O9 Re1 O10 108.1(4) . . ?
O9 Re1 O11 108.7(4) . . ?
O10 Re1 O11 107.8(4) . . ?
O9 Re1 O8 110.7(3) . . ?
O10 Re1 O8 109.5(3) . . ?
O11 Re1 O8 111.8(4) . . ?
O13 Re2 O15 111.8(6) . . ?
O13 Re2 O12 107.6(4) . . ?
O15 Re2 O12 108.4(4) . . ?
O13 Re2 O14 110.0(5) . . ?
O15 Re2 O14 108.1(4) . . ?
O12 Re2 O14 111.0(4) . . ?
O17 Re3 O16 111.6(4) . . ?
O17 Re3 O19 111.1(4) . . ?
O16 Re3 O19 108.0(5) . . ?
O17 Re3 O18 111.3(4) . . ?
O16 Re3 O18 108.9(5) . . ?
O19 Re3 O18 105.8(5) . . ?
O2 P2 C14 111.4(4) . . ?
O2 P2 C13 110.1(4) . . ?
C14 P2 C13 107.7(5) . . ?
O2 P2 C20 109.8(4) . . ?
C14 P2 C20 111.8(5) . . ?
C13 P2 C20 105.7(5) . . ?
O3 P3 C32 111.3(5) . . ?
O3 P3 C38 110.7(4) . . ?
C32 P3 C38 108.6(5) . . ?
O3 P3 C26 111.5(4) . . ?
C32 P3 C26 105.5(5) . . ?
C38 P3 C26 109.1(5) . . ?
O1 P1 C7 111.3(4) . . ?
O1 P1 C1 113.0(4) . . ?
C7 P1 C1 106.4(5) . . ?
O1 P1 C13 109.2(4) . . ?
C7 P1 C13 109.9(5) . . ?
C1 P1 C13 106.9(5) . . ?
O4 P4 C45 111.2(5) . . ?
O4 P4 C39 109.6(5) . . ?
C45 P4 C39 109.4(5) . . ?
O4 P4 C38 110.8(4) . . ?
C45 P4 C38 107.2(5) . . ?
C39 P4 C38 108.6(5) . . ?
O5 P5 C51 112.1(4) . . ?
O5 P5 C57 108.0(5) . . ?
C51 P5 C57 109.2(5) . . ?
O5 P5 C63 111.5(4) . . ?
C51 P5 C63 108.8(5) . . ?
C57 P5 C63 107.0(5) . . ?
O6 P6 C70 111.3(4) . . ?
O6 P6 C64 109.6(4) . . ?
C70 P6 C64 109.4(5) . . ?
O6 P6 C63 111.9(4) . . ?
C70 P6 C63 106.3(5) . . ?
C64 P6 C63 108.3(5) . . ?
P2 O2 U1 141.9(4) . . ?
Re1 O8 U1 136.1(3) . . ?
P5 O5 U1 140.3(4) . . ?
P3 O3 U1 141.2(4) . . ?
C3 C2 C1 120.7(11) . . ?
P6 O6 U1 137.2(4) . . ?
P4 O4 U1 148.8(4) . . ?
P1 O1 U1 147.2(4) . . ?
C66 C67 C68 119.8(10) . . ?
C72 C71 C70 120.5(10) . . ?
C24 C25 C20 117.5(11) . . ?
C36 C35 C34 118.0(12) . . ?
C29 C30 C31 117.3(12) . . ?
C10 C9 C8 119.0(11) . . ?
C10 C11 C12 120.2(11) . . ?
C7 C12 C11 118.7(10) . . ?
C49 C48 C47 120.9(12) . . ?
C4 C3 C2 119.7(12) . . ?
C71 C70 C75 119.8(10) . . ?
C71 C70 P6 119.4(8) . . ?
C75 C70 P6 120.7(8) . . ?
C32 C37 C36 118.2(11) . . ?
C23 C24 C25 122.4(12) . . ?
C18 C19 C14 120.4(10) . . ?
C33 C32 C37 119.2(10) . . ?
C33 C32 P3 123.2(9) . . ?
C37 C32 P3 117.6(8) . . ?
C43 C42 C41 118.9(10) . . ?
C34 C33 C32 120.5(12) . . ?
C56 C51 C52 120.4(10) . . ?
C56 C51 P5 116.8(8) . . ?
C52 C51 P5 122.6(8) . . ?
C54 C55 C56 121.3(11) . . ?
C51 C56 C55 118.1(11) . . ?
C67 C68 C69 120.8(10) . . ?
C22 C23 C24 119.8(12) . . ?
C59 C58 C57 117.8(11) . . ?
C16 C17 C18 120.7(10) . . ?
C71 C72 C73 120.3(11) . . ?
C61 C60 C59 121.7(11) . . ?
C6 C1 C2 118.6(10) . . ?
C6 C1 P1 122.7(8) . . ?
C2 C1 P1 118.5(8) . . ?
C67 C66 C65 119.5(10) . . ?
C42 C41 C40 120.1(10) . . ?
C19 C18 C17 118.3(11) . . ?
C54 C53 C52 118.5(11) . . ?
C26 C31 C30 123.0(11) . . ?
C62 C61 C60 119.0(11) . . ?
C35 C36 C37 122.8(12) . . ?
P3 C38 P4 112.1(5) . . ?
C9 C8 C7 120.3(11) . . ?
C21 C20 C25 119.7(10) . . ?
C21 C20 P2 120.2(8) . . ?
C25 C20 P2 120.1(8) . . ?
C16 C15 C14 120.0(10) . . ?
C39 C40 C41 120.0(11) . . ?
C15 C16 C17 120.5(11) . . ?
C62 C57 C58 120.8(10) . . ?
C62 C57 P5 120.2(8) . . ?
C58 C57 P5 119.0(9) . . ?
C1 C6 C5 120.8(12) . . ?
C64 C69 C68 118.9(10) . . ?
C58 C59 C60 120.0(11) . . ?
C23 C22 C21 119.7(11) . . ?
C51 C52 C53 121.1(11) . . ?
C39 C44 C43 119.8(11) . . ?
C6 C5 C4 119.9(12) . . ?
C50 C45 C46 119.4(11) . . ?
C50 C45 P4 118.2(9) . . ?
C46 C45 P4 122.4(9) . . ?
C74 C75 C70 119.3(10) . . ?
C12 C7 C8 120.6(10) . . ?
C12 C7 P1 118.6(8) . . ?
C8 C7 P1 120.8(8) . . ?
P2 C13 P1 113.2(6) . . ?
C48 C47 C46 120.1(11) . . ?
C61 C62 C57 120.6(10) . . ?
C73 C74 C75 119.8(10) . . ?
C64 C65 C66 121.3(10) . . ?
C47 C46 C45 119.1(11) . . ?
C30 C29 C28 121.7(11) . . ?
C42 C43 C44 122.2(11) . . ?
C44 C39 C40 119.0(10) . . ?
C44 C39 P4 118.3(8) . . ?
C40 C39 P4 122.8(8) . . ?
C20 C21 C22 120.9(11) . . ?
C9 C10 C11 121.1(11) . . ?
C26 C27 C28 118.8(11) . . ?
C27 C28 C29 120.1(12) . . ?
C72 C73 C74 120.2(10) . . ?
C65 C64 C69 119.7(10) . . ?
C65 C64 P6 121.3(8) . . ?
C69 C64 P6 118.9(8) . . ?
C53 C54 C55 120.5(11) . . ?
C35 C34 C33 121.3(12) . . ?
C31 C26 C27 119.1(10) . . ?
C31 C26 P3 118.9(8) . . ?
C27 C26 P3 121.8(8) . . ?
P5 C63 P6 110.8(5) . . ?
C45 C50 C49 121.6(11) . . ?
C3 C4 C5 120.3(12) . . ?
C48 C49 C50 118.9(12) . . ?
N1 C77 C76 177.3(14) . . ?
N2 C79 C78 177.9(18) . . ?
C19 C14 C15 120.0(10) . . ?
C19 C14 P2 118.0(8) . . ?
C15 C14 P2 121.9(8) . . ?
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 O7 2.138(7) . ?
U1 O5 2.379(6) . ?
U1 O3 2.394(7) . ?
U1 O2 2.394(6) . ?
U1 O4 2.405(6) . ?
U1 O8 2.411(7) . ?
U1 O1 2.438(7) . ?
U1 O6 2.482(6) . ?
Re1 O9 1.692(7) . ?
Re1 O10 1.696(7) . ?
Re1 O11 1.721(8) . ?
Re1 O8 1.747(7) . ?
Re2 O13 1.676(10) . ?
Re2 O15 1.704(10) . ?
Re2 O12 1.711(7) . ?
Re2 O14 1.747(9) . ?
Re3 O17 1.696(9) . ?
Re3 O16 1.701(8) . ?
Re3 O19 1.717(9) . ?
Re3 O18 1.719(9) . ?
P2 O2 1.517(7) . ?
P2 C14 1.795(10) . ?
P2 C13 1.803(10) . ?
P2 C20 1.807(11) . ?
P3 O3 1.499(7) . ?
P3 C32 1.778(11) . ?
P3 C38 1.787(10) . ?
P3 C26 1.794(10) . ?
P1 O1 1.498(7) . ?
P1 C7 1.795(11) . ?
P1 C1 1.810(10) . ?
P1 C13 1.818(10) . ?
P4 O4 1.492(7) . ?
P4 C45 1.784(11) . ?
P4 C39 1.799(10) . ?
P4 C38 1.821(10) . ?
P5 O5 1.515(7) . ?
P5 C51 1.792(10) . ?
P5 C57 1.801(10) . ?
P5 C63 1.801(10) . ?
P6 O6 1.513(7) . ?
P6 C70 1.783(11) . ?
P6 C64 1.801(11) . ?
P6 C63 1.821(10) . ?
C2 C3 1.387(15) . ?
C2 C1 1.403(14) . ?
C67 C66 1.381(15) . ?
C67 C68 1.387(14) . ?
C71 C72 1.374(14) . ?
C71 C70 1.390(14) . ?
C25 C24 1.387(15) . ?
C25 C20 1.413(15) . ?
C35 C36 1.355(17) . ?
C35 C34 1.360(17) . ?
C30 C29 1.348(16) . ?
C30 C31 1.388(14) . ?
C9 C10 1.357(16) . ?
C9 C8 1.402(15) . ?
C11 C10 1.401(16) . ?
C11 C12 1.415(14) . ?
C12 C7 1.362(14) . ?
C48 C49 1.349(17) . ?
C48 C47 1.374(16) . ?
C3 C4 1.369(17) . ?
C70 C75 1.406(14) . ?
C37 C32 1.381(15) . ?
C37 C36 1.387(15) . ?
C24 C23 1.369(16) . ?
C19 C18 1.395(14) . ?
C19 C14 1.402(14) . ?
C32 C33 1.377(14) . ?
C42 C43 1.348(15) . ?
C42 C41 1.375(15) . ?
C33 C34 1.369(15) . ?
C51 C56 1.392(14) . ?
C51 C52 1.399(15) . ?
C55 C54 1.396(15) . ?
C55 C56 1.416(15) . ?
C68 C69 1.399(15) . ?
C23 C22 1.358(16) . ?
C58 C59 1.390(14) . ?
C58 C57 1.410(14) . ?
C17 C16 1.393(15) . ?
C17 C18 1.413(15) . ?
C72 C73 1.390(15) . ?
C60 C61 1.377(16) . ?
C60 C59 1.405(17) . ?
C1 C6 1.377(14) . ?
C66 C65 1.385(15) . ?
C41 C40 1.392(14) . ?
C53 C54 1.383(15) . ?
C53 C52 1.416(15) . ?
C31 C26 1.379(14) . ?
C61 C62 1.370(15) . ?
C8 C7 1.415(14) . ?
C20 C21 1.367(14) . ?
C15 C16 1.368(14) . ?
C15 C14 1.401(14) . ?
C40 C39 1.387(14) . ?
C57 C62 1.404(15) . ?
C6 C5 1.383(15) . ?
C69 C64 1.391(14) . ?
C22 C21 1.401(15) . ?
C44 C39 1.370(14) . ?
C44 C43 1.376(14) . ?
C5 C4 1.389(18) . ?
C45 C50 1.359(15) . ?
C45 C46 1.382(15) . ?
C75 C74 1.400(15) . ?
C47 C46 1.383(15) . ?
C74 C73 1.392(16) . ?
C65 C64 1.380(14) . ?
C29 C28 1.402(17) . ?
C27 C26 1.384(14) . ?
C27 C28 1.388(15) . ?
C50 C49 1.380(16) . ?
N1 C77 1.135(18) . ?
C77 C76 1.46(2) . ?
C79 N2 1.134(19) . ?
C79 C78 1.43(2) . ?
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
C14 P2 O2 U1 -79.4(7) . . . . ?
C13 P2 O2 U1 40.1(8) . . . . ?
C20 P2 O2 U1 156.1(6) . . . . ?
O7 U1 O2 P2 73.9(6) . . . . ?
O5 U1 O2 P2 4.2(9) . . . . ?
O3 U1 O2 P2 176.7(5) . . . . ?
O4 U1 O2 P2 150.3(7) . . . . ?
O8 U1 O2 P2 -134.9(7) . . . . ?
O1 U1 O2 P2 -8.5(6) . . . . ?
O6 U1 O2 P2 -73.8(6) . . . . ?
O9 Re1 O8 U1 -10.0(6) . . . . ?
O10 Re1 O8 U1 -129.1(5) . . . . ?
O11 Re1 O8 U1 111.5(5) . . . . ?
O7 U1 O8 Re1 123.4(5) . . . . ?
O5 U1 O8 Re1 -96.7(5) . . . . ?
O3 U1 O8 Re1 -150.2(5) . . . . ?
O2 U1 O8 Re1 58.6(5) . . . . ?
O4 U1 O8 Re1 134.5(5) . . . . ?
O1 U1 O8 Re1 -3.3(6) . . . . ?
O6 U1 O8 Re1 -54.1(5) . . . . ?
C51 P5 O5 U1 84.2(7) . . . . ?
C57 P5 O5 U1 -155.4(6) . . . . ?
C63 P5 O5 U1 -38.1(8) . . . . ?
O7 U1 O5 P5 -106.3(6) . . . . ?
O3 U1 O5 P5 151.2(7) . . . . ?
O2 U1 O5 P5 -33.8(9) . . . . ?
O4 U1 O5 P5 -168.3(5) . . . . ?
O8 U1 O5 P5 94.1(6) . . . . ?
O1 U1 O5 P5 -21.2(6) . . . . ?
O6 U1 O5 P5 53.2(6) . . . . ?
C32 P3 O3 U1 -70.4(7) . . . . ?
C38 P3 O3 U1 50.5(7) . . . . ?
C26 P3 O3 U1 172.1(6) . . . . ?
O7 U1 O3 P3 56.3(7) . . . . ?
O5 U1 O3 P3 132.1(7) . . . . ?
O2 U1 O3 P3 -43.8(8) . . . . ?
O4 U1 O3 P3 -17.5(6) . . . . ?
O8 U1 O3 P3 -91.3(6) . . . . ?
O1 U1 O3 P3 145.0(5) . . . . ?
O6 U1 O3 P3 -157.6(6) . . . . ?
C70 P6 O6 U1 -153.9(5) . . . . ?
C64 P6 O6 U1 84.9(6) . . . . ?
C63 P6 O6 U1 -35.2(7) . . . . ?
O7 U1 O6 P6 29.2(8) . . . . ?
O5 U1 O6 P6 -7.8(5) . . . . ?
O3 U1 O6 P6 -76.1(6) . . . . ?
O2 U1 O6 P6 140.3(6) . . . . ?
O4 U1 O6 P6 -141.0(5) . . . . ?
O8 U1 O6 P6 -153.1(6) . . . . ?
O1 U1 O6 P6 73.0(6) . . . . ?
C45 P4 O4 U1 -119.1(8) . . . . ?
C39 P4 O4 U1 119.7(8) . . . . ?
C38 P4 O4 U1 -0.1(10) . . . . ?
O7 U1 O4 P4 -115.7(9) . . . . ?
O5 U1 O4 P4 -52.7(9) . . . . ?
O3 U1 O4 P4 -13.0(8) . . . . ?
O2 U1 O4 P4 149.9(9) . . . . ?
O8 U1 O4 P4 70.3(8) . . . . ?
O1 U1 O4 P4 -177.2(7) . . . . ?
O6 U1 O4 P4 58.5(10) . . . . ?
C7 P1 O1 U1 112.6(7) . . . . ?
C1 P1 O1 U1 -127.8(7) . . . . ?
C13 P1 O1 U1 -8.9(9) . . . . ?
O7 U1 O1 P1 -102.8(7) . . . . ?
O5 U1 O1 P1 176.2(8) . . . . ?
O3 U1 O1 P1 163.7(6) . . . . ?
O2 U1 O1 P1 -10.5(7) . . . . ?
O4 U1 O1 P1 -43.0(9) . . . . ?
O8 U1 O1 P1 51.8(8) . . . . ?
O6 U1 O1 P1 100.8(7) . . . . ?
C10 C11 C12 C7 1.0(15) . . . . ?
C1 C2 C3 C4 1.8(17) . . . . ?
C72 C71 C70 C75 -0.8(16) . . . . ?
C72 C71 C70 P6 -177.8(8) . . . . ?
O6 P6 C70 C71 -16.6(10) . . . . ?
C64 P6 C70 C71 104.7(9) . . . . ?
C63 P6 C70 C71 -138.7(9) . . . . ?
O6 P6 C70 C75 166.4(8) . . . . ?
C64 P6 C70 C75 -72.4(10) . . . . ?
C63 P6 C70 C75 44.3(10) . . . . ?
C20 C25 C24 C23 2.3(16) . . . . ?
C36 C37 C32 C33 0.2(15) . . . . ?
C36 C37 C32 P3 -177.7(8) . . . . ?
O3 P3 C32 C33 167.6(8) . . . . ?
C38 P3 C32 C33 45.5(10) . . . . ?
C26 P3 C32 C33 -71.4(10) . . . . ?
O3 P3 C32 C37 -14.7(10) . . . . ?
C38 P3 C32 C37 -136.8(8) . . . . ?
C26 P3 C32 C37 106.4(9) . . . . ?
C37 C32 C33 C34 0.6(16) . . . . ?
P3 C32 C33 C34 178.4(9) . . . . ?
O5 P5 C51 C56 24.8(10) . . . . ?
C57 P5 C51 C56 -94.9(9) . . . . ?
C63 P5 C51 C56 148.6(8) . . . . ?
O5 P5 C51 C52 -159.1(9) . . . . ?
C57 P5 C51 C52 81.2(10) . . . . ?
C63 P5 C51 C52 -35.3(10) . . . . ?
C52 C51 C56 C55 1.4(16) . . . . ?
P5 C51 C56 C55 177.6(8) . . . . ?
C54 C55 C56 C51 -1.7(16) . . . . ?
C66 C67 C68 C69 -2.8(16) . . . . ?
C25 C24 C23 C22 -1.4(17) . . . . ?
C70 C71 C72 C73 1.0(17) . . . . ?
C3 C2 C1 C6 0.4(16) . . . . ?
C3 C2 C1 P1 175.2(8) . . . . ?
O1 P1 C1 C6 90.4(9) . . . . ?
C7 P1 C1 C6 -147.2(9) . . . . ?
C13 P1 C1 C6 -29.8(10) . . . . ?
O1 P1 C1 C2 -84.3(9) . . . . ?
C7 P1 C1 C2 38.1(9) . . . . ?
C13 P1 C1 C2 155.5(8) . . . . ?
C68 C67 C66 C65 1.4(16) . . . . ?
C43 C42 C41 C40 -0.5(16) . . . . ?
C14 C19 C18 C17 1.3(15) . . . . ?
C16 C17 C18 C19 -0.6(16) . . . . ?
C29 C30 C31 C26 1.8(18) . . . . ?
C59 C60 C61 C62 -0.3(17) . . . . ?
C34 C35 C36 C37 3.2(18) . . . . ?
C32 C37 C36 C35 -2.2(17) . . . . ?
O3 P3 C38 P4 -55.9(6) . . . . ?
C32 P3 C38 P4 66.6(6) . . . . ?
C26 P3 C38 P4 -178.9(5) . . . . ?
O4 P4 C38 P3 36.5(7) . . . . ?
C45 P4 C38 P3 157.9(5) . . . . ?
C39 P4 C38 P3 -84.0(6) . . . . ?
C10 C9 C8 C7 0.4(16) . . . . ?
C24 C25 C20 C21 -2.6(15) . . . . ?
C24 C25 C20 P2 177.0(7) . . . . ?
O2 P2 C20 C21 -4.3(10) . . . . ?
C14 P2 C20 C21 -128.6(8) . . . . ?
C13 P2 C20 C21 114.5(9) . . . . ?
O2 P2 C20 C25 176.2(8) . . . . ?
C14 P2 C20 C25 51.9(10) . . . . ?
C13 P2 C20 C25 -65.0(9) . . . . ?
C42 C41 C40 C39 0.7(16) . . . . ?
C14 C15 C16 C17 -1.5(16) . . . . ?
C18 C17 C16 C15 0.6(16) . . . . ?
C59 C58 C57 C62 1.0(15) . . . . ?
C59 C58 C57 P5 -177.5(8) . . . . ?
O5 P5 C57 C62 -0.3(10) . . . . ?
C51 P5 C57 C62 121.9(9) . . . . ?
C63 P5 C57 C62 -120.4(9) . . . . ?
O5 P5 C57 C58 178.2(8) . . . . ?
C51 P5 C57 C58 -59.6(9) . . . . ?
C63 P5 C57 C58 58.1(9) . . . . ?
C2 C1 C6 C5 -2.6(16) . . . . ?
P1 C1 C6 C5 -177.3(9) . . . . ?
C67 C68 C69 C64 2.1(16) . . . . ?
C57 C58 C59 C60 -1.7(16) . . . . ?
C61 C60 C59 C58 1.4(17) . . . . ?
C24 C23 C22 C21 0.8(17) . . . . ?
C56 C51 C52 C53 -1.3(17) . . . . ?
P5 C51 C52 C53 -177.3(8) . . . . ?
C54 C53 C52 C51 1.6(17) . . . . ?
C1 C6 C5 C4 2.7(17) . . . . ?
O4 P4 C45 C50 -9.9(10) . . . . ?
C39 P4 C45 C50 111.3(9) . . . . ?
C38 P4 C45 C50 -131.1(9) . . . . ?
O4 P4 C45 C46 169.7(8) . . . . ?
C39 P4 C45 C46 -69.0(10) . . . . ?
C38 P4 C45 C46 48.5(10) . . . . ?
C71 C70 C75 C74 0.6(16) . . . . ?
P6 C70 C75 C74 177.6(8) . . . . ?
C11 C12 C7 C8 -0.2(15) . . . . ?
C11 C12 C7 P1 -179.2(8) . . . . ?
C9 C8 C7 C12 -0.5(15) . . . . ?
C9 C8 C7 P1 178.4(8) . . . . ?
O1 P1 C7 C12 -9.7(9) . . . . ?
C1 P1 C7 C12 -133.2(8) . . . . ?
C13 P1 C7 C12 111.4(8) . . . . ?
O1 P1 C7 C8 171.3(8) . . . . ?
C1 P1 C7 C8 47.8(9) . . . . ?
C13 P1 C7 C8 -67.6(9) . . . . ?
O2 P2 C13 P1 -57.5(7) . . . . ?
C14 P2 C13 P1 64.2(7) . . . . ?
C20 P2 C13 P1 -176.1(5) . . . . ?
O1 P1 C13 P2 44.7(7) . . . . ?
C7 P1 C13 P2 -77.6(7) . . . . ?
C1 P1 C13 P2 167.3(5) . . . . ?
C49 C48 C47 C46 0.6(18) . . . . ?
C60 C61 C62 C57 -0.3(17) . . . . ?
C58 C57 C62 C61 0.0(16) . . . . ?
P5 C57 C62 C61 178.5(8) . . . . ?
C70 C75 C74 C73 -0.7(16) . . . . ?
C67 C66 C65 C64 0.7(16) . . . . ?
C48 C47 C46 C45 0.8(16) . . . . ?
C50 C45 C46 C47 -1.6(16) . . . . ?
P4 C45 C46 C47 178.7(8) . . . . ?
C31 C30 C29 C28 -1.4(19) . . . . ?
C41 C42 C43 C44 0.4(17) . . . . ?
C39 C44 C43 C42 -0.5(17) . . . . ?
C43 C44 C39 C40 0.7(16) . . . . ?
C43 C44 C39 P4 -179.6(8) . . . . ?
C41 C40 C39 C44 -0.8(15) . . . . ?
C41 C40 C39 P4 179.5(8) . . . . ?
O4 P4 C39 C44 -6.9(10) . . . . ?
C45 P4 C39 C44 -129.1(9) . . . . ?
C38 P4 C39 C44 114.3(9) . . . . ?
O4 P4 C39 C40 172.9(8) . . . . ?
C45 P4 C39 C40 50.7(10) . . . . ?
C38 P4 C39 C40 -66.0(10) . . . . ?
C25 C20 C21 C22 2.1(16) . . . . ?
P2 C20 C21 C22 -177.4(8) . . . . ?
C23 C22 C21 C20 -1.2(17) . . . . ?
C8 C9 C10 C11 0.4(17) . . . . ?
C12 C11 C10 C9 -1.1(16) . . . . ?
C26 C27 C28 C29 0.2(18) . . . . ?
C30 C29 C28 C27 0(2) . . . . ?
C71 C72 C73 C74 -1.1(17) . . . . ?
C75 C74 C73 C72 0.9(17) . . . . ?
C66 C65 C64 C69 -1.5(16) . . . . ?
C66 C65 C64 P6 177.4(8) . . . . ?
C68 C69 C64 C65 0.1(15) . . . . ?
C68 C69 C64 P6 -178.8(8) . . . . ?
O6 P6 C64 C65 -171.0(8) . . . . ?
C70 P6 C64 C65 66.7(10) . . . . ?
C63 P6 C64 C65 -48.7(10) . . . . ?
O6 P6 C64 C69 7.8(10) . . . . ?
C70 P6 C64 C69 -114.5(9) . . . . ?
C63 P6 C64 C69 130.1(8) . . . . ?
C52 C53 C54 C55 -2.0(17) . . . . ?
C56 C55 C54 C53 2.1(17) . . . . ?
C36 C35 C34 C33 -2.4(18) . . . . ?
C32 C33 C34 C35 0.5(18) . . . . ?
C30 C31 C26 C27 -1.3(17) . . . . ?
C30 C31 C26 P3 -176.7(9) . . . . ?
C28 C27 C26 C31 0.2(16) . . . . ?
C28 C27 C26 P3 175.5(9) . . . . ?
O3 P3 C26 C31 75.7(9) . . . . ?
C32 P3 C26 C31 -45.2(10) . . . . ?
C38 P3 C26 C31 -161.8(8) . . . . ?
O3 P3 C26 C27 -99.6(9) . . . . ?
C32 P3 C26 C27 139.5(9) . . . . ?
C38 P3 C26 C27 22.9(10) . . . . ?
O5 P5 C63 P6 -29.4(7) . . . . ?
C51 P5 C63 P6 -153.6(5) . . . . ?
C57 P5 C63 P6 88.5(6) . . . . ?
O6 P6 C63 P5 58.3(6) . . . . ?
C70 P6 C63 P5 180.0(5) . . . . ?
C64 P6 C63 P5 -62.6(6) . . . . ?
C46 C45 C50 C49 1.1(18) . . . . ?
P4 C45 C50 C49 -179.2(10) . . . . ?
C2 C3 C4 C5 -1.7(18) . . . . ?
C6 C5 C4 C3 -0.5(18) . . . . ?
C47 C48 C49 C50 -1.1(19) . . . . ?
C45 C50 C49 C48 0.3(19) . . . . ?
C18 C19 C14 C15 -2.2(15) . . . . ?
C18 C19 C14 P2 174.9(8) . . . . ?
C16 C15 C14 C19 2.2(15) . . . . ?
C16 C15 C14 P2 -174.7(8) . . . . ?
O2 P2 C14 C19 -9.2(9) . . . . ?
C13 P2 C14 C19 -130.1(8) . . . . ?
C20 P2 C14 C19 114.2(8) . . . . ?
O2 P2 C14 C15 167.8(8) . . . . ?
C13 P2 C14 C15 46.9(10) . . . . ?
C20 P2 C14 C15 -68.8(10) . . . . ?
