#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202467
loop_
_publ_author_name
'M. Alagar'
K.Rajagopal
'R.V. Krishnakumar'
'M. Subha Nandhini'
'S. Kannan'
S.Natarajan
_publ_section_title
;Bis(1,3-diphenylpropane-1,3-dionato-κ²O,O')dioxo(triphenylphosphine
 oxide-κO)uranium(VI)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m524
_journal_page_last               m526
_journal_paper_doi               10.1107/S1600536803012923
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[U O2 (C15 H11 O2)2 (C18 H15 O1 P1)]'
_chemical_formula_moiety         'C48 H37 O7 P U'
_chemical_formula_sum            'C48 H37 O7 P U'
_chemical_formula_weight         994.78
_chemical_name_systematic
;
Bis(1,3-diphenylpropane-1,3-dionato-κ²O,O')dioxo(triphenylphosphine
oxide-\kO)uranium(VI)
;
_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                 103.170(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.345(2)
_cell_length_b                   11.022(4)
_cell_length_c                   20.924(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4119.5(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7464
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60min
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.031
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.916
_refine_ls_extinction_coef       0.00049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0356
_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)+(0.0316P)²+1.9225P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                5259
_reflns_number_total             7221
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6234.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202467
_cod_database_fobs_code          2202467
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.2374(6) 0.6889(7) 0.5628(4) 0.081(3) Uani d . 1 . . C
H1 0.2521 0.6696 0.5243 0.097 Uiso calc R 1 . . H
C2 0.2526(5) 0.6062(9) 0.6142(4) 0.088(3) Uani d . 1 . . C
H2 0.2763 0.5330 0.6101 0.106 Uiso calc R 1 . . H
C3 0.2317(5) 0.6352(8) 0.6704(5) 0.084(3) Uani d . 1 . . C
H3 0.2421 0.5817 0.7057 0.101 Uiso calc R 1 . . H
C4 0.1960(5) 0.7407(8) 0.6759(4) 0.077(3) Uani d . 1 . . C
H4 0.1807 0.7580 0.7144 0.093 Uiso calc R 1 . . H
C5 0.1819(5) 0.8239(8) 0.6242(4) 0.070(2) Uani d . 1 . . C
H5 0.1590 0.8974 0.6291 0.083 Uiso calc R 1 . . H
C6 0.2016(4) 0.7983(6) 0.5657(3) 0.0516(18) Uani d . 1 . . C
C7 0.1875(4) 0.8807(6) 0.5087(3) 0.0441(16) Uani d . 1 . . C
C8 0.1378(4) 0.9775(6) 0.5034(3) 0.0564(18) Uani d . 1 . . C
H8 0.1150 0.9909 0.5381 0.068 Uiso calc R 1 . . H
C9 0.1199(4) 1.0552(5) 0.4503(3) 0.0412(15) Uani d . 1 . . C
C10 0.0643(4) 1.1555(6) 0.4482(3) 0.0486(17) Uani d . 1 . . C
C11 0.0401(4) 1.1930(7) 0.5031(4) 0.065(2) Uani d . 1 . . C
H11 0.0548 1.1510 0.5424 0.078 Uiso calc R 1 . . H
C12 -0.0065(5) 1.2947(9) 0.4989(5) 0.086(3) Uani d . 1 . . C
H12 -0.0219 1.3203 0.5361 0.103 Uiso calc R 1 . . H
C13 -0.0294(5) 1.3560(8) 0.4427(6) 0.087(3) Uani d . 1 . . C
H13 -0.0594 1.4245 0.4409 0.104 Uiso calc R 1 . . H
C14 -0.0076(5) 1.3153(8) 0.3875(5) 0.087(3) Uani d . 1 . . C
H14 -0.0246 1.3548 0.3476 0.105 Uiso calc R 1 . . H
C15 0.0385(4) 1.2179(7) 0.3910(4) 0.065(2) Uani d . 1 . . C
H15 0.0530 1.1929 0.3533 0.079 Uiso calc R 1 . . H
C16 0.4287(5) 0.6525(9) 0.5145(6) 0.126(5) Uani d . 1 . . C
H16 0.3798 0.6353 0.4925 0.152 Uiso calc R 1 . . H
C17 0.4636(6) 0.5802(12) 0.5657(7) 0.172(7) Uani d . 1 . . C
H17 0.4370 0.5167 0.5789 0.207 Uiso calc R 1 . . H
C18 0.5372(5) 0.5990(11) 0.5982(6) 0.135(5) Uani d . 1 . . C
H18 0.5605 0.5482 0.6323 0.162 Uiso calc R 1 . . H
C19 0.5741(5) 0.6932(9) 0.5791(4) 0.091(3) Uani d . 1 . . C
H19 0.6238 0.7078 0.6000 0.109 Uiso calc R 1 . . H
C20 0.5387(4) 0.7679(7) 0.5287(4) 0.065(2) Uani d . 1 . . C
H20 0.5651 0.8325 0.5164 0.078 Uiso calc R 1 . . H
C21 0.4650(4) 0.7497(7) 0.4956(4) 0.061(2) Uani d . 1 . . C
C22 0.4263(4) 0.8299(6) 0.4415(3) 0.0473(16) Uani d . 1 . . C
C23 0.4660(4) 0.9074(7) 0.4101(4) 0.0571(18) Uani d . 1 . . C
H23 0.5173 0.9137 0.4272 0.068 Uiso calc R 1 . . H
C24 0.4351(4) 0.9769(6) 0.3548(3) 0.0491(16) Uani d . 1 . . C
C25 0.4847(4) 1.0425(6) 0.3192(3) 0.0520(17) Uani d . 1 . . C
C26 0.5529(4) 1.0865(9) 0.3508(5) 0.083(3) Uani d . 1 . . C
H26 0.5694 1.0751 0.3959 0.100 Uiso calc R 1 . . H
C27 0.5981(6) 1.1482(9) 0.3164(6) 0.105(4) Uani d . 1 . . C
H27 0.6444 1.1779 0.3385 0.126 Uiso calc R 1 . . H
C28 0.5747(6) 1.1651(10) 0.2508(6) 0.099(3) Uani d . 1 . . C
H28 0.6050 1.2067 0.2282 0.119 Uiso calc R 1 . . H
C29 0.5077(6) 1.1221(10) 0.2182(5) 0.095(3) Uani d . 1 . . C
H29 0.4919 1.1344 0.1733 0.114 Uiso calc R 1 . . H
C30 0.4618(5) 1.0584(8) 0.2524(4) 0.083(3) Uani d . 1 . . C
H30 0.4161 1.0271 0.2298 0.099 Uiso calc R 1 . . H
C31 0.3202(5) 1.2707(8) 0.2035(4) 0.082(3) Uani d . 1 . . C
H31 0.3479 1.2780 0.2464 0.099 Uiso calc R 1 . . H
C32 0.3545(7) 1.2872(11) 0.1518(6) 0.123(4) Uani d . 1 . . C
H32 0.4053 1.3050 0.1595 0.148 Uiso calc R 1 . . H
C33 0.3128(7) 1.2768(10) 0.0898(6) 0.107(4) Uani d . 1 . . C
H33 0.3356 1.2903 0.0550 0.128 Uiso calc R 1 . . H
C34 0.2402(7) 1.2480(10) 0.0766(5) 0.105(4) Uani d . 1 . . C
H34 0.2139 1.2385 0.0334 0.126 Uiso calc R 1 . . H
C35 0.2036(5) 1.2319(8) 0.1280(3) 0.074(2) Uani d . 1 . . C
H35 0.1528 1.2140 0.1194 0.089 Uiso calc R 1 . . H
C36 0.2448(4) 1.2434(5) 0.1914(3) 0.0450(16) Uani d . 1 . . C
C37 0.0639(4) 1.3319(6) 0.2074(3) 0.0542(18) Uani d . 1 . . C
H37 0.0897 1.4052 0.2109 0.065 Uiso calc R 1 . . H
C38 -0.0132(5) 1.3291(7) 0.1818(4) 0.070(2) Uani d . 1 . . C
H38 -0.0388 1.4010 0.1689 0.084 Uiso calc R 1 . . H
C39 -0.0516(4) 1.2221(8) 0.1755(4) 0.071(2) Uani d . 1 . . C
H39 -0.1028 1.2209 0.1576 0.085 Uiso calc R 1 . . H
C40 -0.0142(4) 1.1168(9) 0.1955(4) 0.079(3) Uani d . 1 . . C
H40 -0.0405 1.0441 0.1919 0.095 Uiso calc R 1 . . H
C41 0.0615(4) 1.1167(7) 0.2209(4) 0.0608(19) Uani d . 1 . . C
H41 0.0860 1.0439 0.2337 0.073 Uiso calc R 1 . . H
C42 0.1022(3) 1.2244(6) 0.2276(3) 0.0436(15) Uani d . 1 . . C
C43 0.2099(4) 1.3547(6) 0.3730(3) 0.058(2) Uani d . 1 . . C
H43 0.1954 1.2825 0.3895 0.070 Uiso calc R 1 . . H
C44 0.2208(5) 1.4595(7) 0.4106(4) 0.079(3) Uani d . 1 . . C
H44 0.2118 1.4576 0.4525 0.095 Uiso calc R 1 . . H
C45 0.2441(5) 1.5650(6) 0.3881(4) 0.071(2) Uani d . 1 . . C
H45 0.2507 1.6338 0.4145 0.086 Uiso calc R 1 . . H
C46 0.2575(5) 1.5696(7) 0.3279(4) 0.070(2) Uani d . 1 . . C
H46 0.2751 1.6410 0.3131 0.084 Uiso calc R 1 . . H
C47 0.2453(5) 1.4685(6) 0.2873(4) 0.065(2) Uani d . 1 . . C
H47 0.2533 1.4729 0.2450 0.077 Uiso calc R 1 . . H
C48 0.2213(3) 1.3614(5) 0.3099(3) 0.0384(14) Uani d . 1 . . C
O1 0.2153(2) 0.8585(4) 0.32443(18) 0.0399(10) Uani d . 1 . . O
O2 0.3073(2) 1.0711(4) 0.44177(19) 0.0479(11) Uani d . 1 . . O
O3 0.2207(3) 0.8538(4) 0.4639(2) 0.0549(12) Uani d . 1 . . O
O4 0.1475(2) 1.0457(4) 0.3997(2) 0.0457(10) Uani d . 1 . . O
O5 0.3551(2) 0.8214(4) 0.4257(2) 0.0559(12) Uani d . 1 . . O
O6 0.3645(2) 0.9845(4) 0.3312(2) 0.0520(12) Uani d . 1 . . O
O7 0.2251(2) 1.1133(4) 0.29911(18) 0.0403(10) Uani d . 1 . . O
P1 0.20126(9) 1.22671(14) 0.25987(7) 0.0358(4) Uani d . 1 . . P
U1 0.262398(12) 0.965493(19) 0.382762(10) 0.03185(8) Uani d . 1 . . U
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'
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_publ_flag
C6 C1 C2 123.5(8) ?
C6 C1 H1 118.3 ?
C2 C1 H1 118.3 ?
C3 C2 C1 118.1(9) ?
C3 C2 H2 120.9 ?
C1 C2 H2 120.9 ?
C4 C3 C2 121.0(8) ?
C4 C3 H3 119.5 ?
C2 C3 H3 119.5 ?
C3 C4 C5 120.4(8) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C6 C5 C4 120.9(8) ?
C6 C5 H5 119.6 ?
C4 C5 H5 119.6 ?
C5 C6 C1 116.2(7) ?
C5 C6 C7 123.9(7) ?
C1 C6 C7 119.9(6) ?
O3 C7 C8 122.5(6) ?
O3 C7 C6 115.5(6) ?
C8 C7 C6 121.9(6) ?
C9 C8 C7 124.9(6) y
C9 C8 H8 117.5 ?
C7 C8 H8 117.5 ?
O4 C9 C8 123.3(6) ?
O4 C9 C10 115.6(5) ?
C8 C9 C10 121.2(6) ?
C15 C10 C11 117.5(7) ?
C15 C10 C9 119.7(6) ?
C11 C10 C9 122.7(7) ?
C10 C11 C12 119.6(8) ?
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C13 C12 C11 121.6(9) ?
C13 C12 H12 119.2 ?
C11 C12 H12 119.2 ?
C12 C13 C14 118.6(8) ?
C12 C13 H13 120.7 ?
C14 C13 H13 120.7 ?
C15 C14 C13 120.5(9) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C10 122.2(8) ?
C14 C15 H15 118.9 ?
C10 C15 H15 118.9 ?
C21 C16 C17 120.6(9) ?
C21 C16 H16 119.7 ?
C17 C16 H16 119.7 ?
C16 C17 C18 121.9(10) ?
C16 C17 H17 119.1 ?
C18 C17 H17 119.1 ?
C19 C18 C17 118.0(9) ?
C19 C18 H18 121.0 ?
C17 C18 H18 121.0 ?
C18 C19 C20 120.3(9) ?
C18 C19 H19 119.8 ?
C20 C19 H19 119.8 ?
C19 C20 C21 122.1(8) ?
C19 C20 H20 118.9 ?
C21 C20 H20 118.9 ?
C16 C21 C20 117.0(7) ?
C16 C21 C22 120.5(7) ?
C20 C21 C22 122.5(7) ?
O5 C22 C23 122.8(6) ?
O5 C22 C21 116.0(6) ?
C23 C22 C21 121.2(6) ?
C22 C23 C24 125.0(7) y
C22 C23 H23 117.5 ?
C24 C23 H23 117.5 ?
O6 C24 C23 122.7(6) ?
O6 C24 C25 117.2(6) ?
C23 C24 C25 120.1(6) ?
C26 C25 C30 118.8(7) ?
C26 C25 C24 121.9(7) ?
C30 C25 C24 119.3(7) ?
C25 C26 C27 120.7(9) ?
C25 C26 H26 119.6 ?
C27 C26 H26 119.6 ?
C28 C27 C26 120.2(10) ?
C28 C27 H27 119.9 ?
C26 C27 H27 119.9 ?
C29 C28 C27 120.4(10) ?
C29 C28 H28 119.8 ?
C27 C28 H28 119.8 ?
C28 C29 C30 120.0(9) ?
C28 C29 H29 120.0 ?
C30 C29 H29 120.0 ?
C25 C30 C29 119.9(9) ?
C25 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C36 C31 C32 120.1(9) ?
C36 C31 H31 120.0 ?
C32 C31 H31 120.0 ?
C33 C32 C31 118.8(11) ?
C33 C32 H32 120.6 ?
C31 C32 H32 120.6 ?
C34 C33 C32 122.5(10) ?
C34 C33 H33 118.7 ?
C32 C33 H33 118.7 ?
C33 C34 C35 120.1(10) ?
C33 C34 H34 120.0 ?
C35 C34 H34 120.0 ?
C36 C35 C34 118.3(9) ?
C36 C35 H35 120.9 ?
C34 C35 H35 120.9 ?
C35 C36 C31 120.2(7) ?
C35 C36 P1 120.8(6) ?
C31 C36 P1 119.0(6) ?
C42 C37 C38 119.6(7) ?
C42 C37 H37 120.2 ?
C38 C37 H37 120.2 ?
C39 C38 C37 120.8(7) ?
C39 C38 H38 119.6 ?
C37 C38 H38 119.6 ?
C38 C39 C40 119.6(7) ?
C38 C39 H39 120.2 ?
C40 C39 H39 120.2 ?
C39 C40 C41 120.9(8) ?
C39 C40 H40 119.5 ?
C41 C40 H40 119.5 ?
C40 C41 C42 120.8(7) ?
C40 C41 H41 119.6 ?
C42 C41 H41 119.6 ?
C41 C42 C37 118.2(6) ?
C41 C42 P1 121.7(5) ?
C37 C42 P1 120.0(5) ?
C48 C43 C44 117.6(7) ?
C48 C43 H43 121.2 ?
C44 C43 H43 121.2 ?
C45 C44 C43 122.2(8) ?
C45 C44 H44 118.9 ?
C43 C44 H44 118.9 ?
C46 C45 C44 119.9(7) ?
C46 C45 H45 120.1 ?
C44 C45 H45 120.1 ?
C45 C46 C47 120.5(7) ?
C45 C46 H46 119.8 ?
C47 C46 H46 119.8 ?
C48 C47 C46 119.7(7) ?
C48 C47 H47 120.1 ?
C46 C47 H47 120.1 ?
C47 C48 C43 120.1(6) ?
C47 C48 P1 122.8(5) ?
C43 C48 P1 117.0(5) ?
C7 O3 U1 134.5(4) ?
C9 O4 U1 133.1(4) ?
C22 O5 U1 131.1(4) ?
C24 O6 U1 130.8(4) ?
P1 O7 U1 166.2(3) ?
O7 P1 C42 109.8(3) ?
O7 P1 C36 113.0(3) ?
C42 P1 C36 107.3(3) ?
O7 P1 C48 111.8(3) ?
C42 P1 C48 106.6(3) ?
C36 P1 C48 108.0(3) ?
O2 U1 O1 178.51(19) y
O2 U1 O5 89.82(18) y
O1 U1 O5 90.56(18) y
O2 U1 O3 90.97(18) y
O1 U1 O3 87.77(17) y
O5 U1 O3 72.39(16) y
O2 U1 O7 94.22(17) y
O1 U1 O7 86.32(16) y
O5 U1 O7 143.79(15) y
O3 U1 O7 143.29(15) y
O2 U1 O6 88.20(18) y
O1 U1 O6 93.28(17) y
O5 U1 O6 69.91(15) y
O3 U1 O6 142.29(16) y
O7 U1 O6 74.26(14) y
O2 U1 O4 86.51(18) y
O1 U1 O4 92.30(17) y
O5 U1 O4 141.31(15) y
O3 U1 O4 69.19(15) y
O7 U1 O4 74.90(13) y
O6 U1 O4 148.20(14) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.381(10) ?
C1 C2 . 1.389(11) ?
C1 H1 . 0.93 ?
C2 C3 . 1.356(11) ?
C2 H2 . 0.93 ?
C3 C4 . 1.353(11) ?
C3 H3 . 0.93 ?
C4 C5 . 1.398(10) ?
C4 H4 . 0.93 ?
C5 C6 . 1.381(9) ?
C5 H5 . 0.93 ?
C6 C7 . 1.473(9) ?
C7 O3 . 1.265(7) y
C7 C8 . 1.392(9) ?
C8 C9 . 1.381(9) ?
C8 H8 . 0.93 ?
C9 O4 . 1.279(7) y
C9 C10 . 1.497(9) ?
C10 C15 . 1.368(9) ?
C10 C11 . 1.385(9) ?
C11 C12 . 1.401(11) ?
C11 H11 . 0.93 ?
C12 C13 . 1.338(12) ?
C12 H12 . 0.93 ?
C13 C14 . 1.380(12) ?
C13 H13 . 0.93 ?
C14 C15 . 1.358(10) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C21 . 1.367(11) ?
C16 C17 . 1.371(12) ?
C16 H16 . 0.93 ?
C17 C18 . 1.382(13) ?
C17 H17 . 0.93 ?
C18 C19 . 1.350(13) ?
C18 H18 . 0.93 ?
C19 C20 . 1.379(10) ?
C19 H19 . 0.93 ?
C20 C21 . 1.385(9) ?
C20 H20 . 0.93 ?
C21 C22 . 1.484(9) ?
C22 O5 . 1.276(7) y
C22 C23 . 1.382(9) ?
C23 C24 . 1.397(9) ?
C23 H23 . 0.93 ?
C24 O6 . 1.278(8) y
C24 C25 . 1.488(9) ?
C25 C26 . 1.364(10) ?
C25 C30 . 1.377(10) ?
C26 C27 . 1.394(12) ?
C26 H26 . 0.93 ?
C27 C28 . 1.354(13) ?
C27 H27 . 0.93 ?
C28 C29 . 1.349(13) ?
C28 H28 . 0.93 ?
C29 C30 . 1.410(11) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C36 . 1.381(10) ?
C31 C32 . 1.381(11) ?
C31 H31 . 0.93 ?
C32 C33 . 1.351(15) ?
C32 H32 . 0.93 ?
C33 C34 . 1.336(14) ?
C33 H33 . 0.93 ?
C34 C35 . 1.402(12) ?
C34 H34 . 0.93 ?
C35 C36 . 1.376(10) ?
C35 H35 . 0.93 ?
C36 P1 . 1.801(7) y
C37 C42 . 1.394(8) ?
C37 C38 . 1.394(10) ?
C37 H37 . 0.93 ?
C38 C39 . 1.364(11) ?
C38 H38 . 0.93 ?
C39 C40 . 1.364(11) ?
C39 H39 . 0.93 ?
C40 C41 . 1.369(9) ?
C40 H40 . 0.93 ?
C41 C42 . 1.392(9) ?
C41 H41 . 0.93 ?
C42 P1 . 1.789(6) y
C43 C48 . 1.383(9) ?
C43 C44 . 1.387(10) ?
C43 H43 . 0.93 ?
C44 C45 . 1.359(10) ?
C44 H44 . 0.93 ?
C45 C46 . 1.339(11) ?
C45 H45 . 0.93 ?
C46 C47 . 1.388(10) ?
C46 H46 . 0.93 ?
C47 C48 . 1.382(9) ?
C47 H47 . 0.93 ?
C48 P1 . 1.806(6) y
O1 U1 . 1.774(4) y
O2 U1 . 1.759(4) y
O3 U1 . 2.361(4) y
O4 U1 . 2.385(4) y
O5 U1 . 2.350(4) y
O6 U1 . 2.375(4) y
O7 P1 . 1.505(4) y
O7 U1 . 2.375(4) y
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
C6 C1 C2 C3 -0.7(15)
C1 C2 C3 C4 1.1(15)
C2 C3 C4 C5 -2.0(15)
C3 C4 C5 C6 2.4(14)
C4 C5 C6 C1 -1.9(12)
C4 C5 C6 C7 179.1(7)
C2 C1 C6 C5 1.1(13)
C2 C1 C6 C7 -179.8(8)
C5 C6 C7 O3 167.7(7)
C1 C6 C7 O3 -11.3(10)
C5 C6 C7 C8 -15.6(11)
C1 C6 C7 C8 165.4(8)
O3 C7 C8 C9 -1.0(11)
C6 C7 C8 C9 -177.4(6)
C7 C8 C9 O4 0.2(11)
C7 C8 C9 C10 178.6(6)
O4 C9 C10 C15 9.3(9)
C8 C9 C10 C15 -169.2(7)
O4 C9 C10 C11 -167.3(6)
C8 C9 C10 C11 14.2(10)
C15 C10 C11 C12 -2.6(11)
C9 C10 C11 C12 174.0(7)
C10 C11 C12 C13 1.0(14)
C11 C12 C13 C14 1.6(15)
C12 C13 C14 C15 -2.6(14)
C13 C14 C15 C10 0.9(14)
C11 C10 C15 C14 1.7(12)
C9 C10 C15 C14 -175.1(7)
C21 C16 C17 C18 -3(2)
C16 C17 C18 C19 1(3)
C17 C18 C19 C20 0(2)
C18 C19 C20 C21 -0.4(16)
C17 C16 C21 C20 2.4(18)
C17 C16 C21 C22 -178.1(12)
C19 C20 C21 C16 -0.9(14)
C19 C20 C21 C22 179.6(8)
C16 C21 C22 O5 16.3(12)
C20 C21 C22 O5 -164.3(7)
C16 C21 C22 C23 -162.7(9)
C20 C21 C22 C23 16.7(12)
O5 C22 C23 C24 -5.7(12)
C21 C22 C23 C24 173.3(7)
C22 C23 C24 O6 7.1(12)
C22 C23 C24 C25 -170.7(7)
O6 C24 C25 C26 150.7(7)
C23 C24 C25 C26 -31.4(11)
O6 C24 C25 C30 -30.0(10)
C23 C24 C25 C30 147.9(8)
C30 C25 C26 C27 1.1(13)
C24 C25 C26 C27 -179.6(8)
C25 C26 C27 C28 -0.1(16)
C26 C27 C28 C29 -0.3(18)
C27 C28 C29 C30 -0.4(17)
C26 C25 C30 C29 -1.7(13)
C24 C25 C30 C29 179.0(8)
C28 C29 C30 C25 1.4(15)
C36 C31 C32 C33 0.4(17)
C31 C32 C33 C34 -2(2)
C32 C33 C34 C35 2.6(19)
C33 C34 C35 C36 -1.8(15)
C34 C35 C36 C31 0.4(12)
C34 C35 C36 P1 178.9(6)
C32 C31 C36 C35 0.3(13)
C32 C31 C36 P1 -178.2(8)
C42 C37 C38 C39 -0.9(12)
C37 C38 C39 C40 1.1(13)
C38 C39 C40 C41 -1.1(13)
C39 C40 C41 C42 0.8(13)
C40 C41 C42 C37 -0.5(11)
C40 C41 C42 P1 -179.4(6)
C38 C37 C42 C41 0.5(10)
C38 C37 C42 P1 179.5(6)
C48 C43 C44 C45 -2.0(14)
C43 C44 C45 C46 -0.2(15)
C44 C45 C46 C47 2.2(14)
C45 C46 C47 C48 -1.9(13)
C46 C47 C48 C43 -0.4(11)
C46 C47 C48 P1 178.0(6)
C44 C43 C48 C47 2.3(11)
C44 C43 C48 P1 -176.2(6)
C8 C7 O3 U1 30.0(10)
C6 C7 O3 U1 -153.3(5)
C8 C9 O4 U1 -27.4(9)
C10 C9 O4 U1 154.2(4)
C23 C22 O5 U1 -31.2(10)
C21 C22 O5 U1 149.8(5)
C23 C24 O6 U1 27.7(10)
C25 C24 O6 U1 -154.5(4)
U1 O7 P1 C42 -99.4(10)
U1 O7 P1 C36 140.8(10)
U1 O7 P1 C48 18.7(11)
C41 C42 P1 O7 -20.8(6)
C37 C42 P1 O7 160.3(5)
C41 C42 P1 C36 102.4(6)
C37 C42 P1 C36 -76.5(6)
C41 C42 P1 C48 -142.1(6)
C37 C42 P1 C48 39.0(6)
C35 C36 P1 O7 110.6(6)
C31 C36 P1 O7 -70.9(7)
C35 C36 P1 C42 -10.6(7)
C31 C36 P1 C42 167.9(6)
C35 C36 P1 C48 -125.3(6)
C31 C36 P1 C48 53.3(7)
C47 C48 P1 O7 142.6(6)
C43 C48 P1 O7 -38.9(6)
C47 C48 P1 C42 -97.4(6)
C43 C48 P1 C42 81.1(6)
C47 C48 P1 C36 17.7(7)
C43 C48 P1 C36 -163.8(5)
C22 O5 U1 O2 -46.6(6)
C22 O5 U1 O1 134.9(6)
C22 O5 U1 O3 -137.7(6)
C22 O5 U1 O7 50.3(7)
C22 O5 U1 O6 41.6(6)
C22 O5 U1 O4 -130.8(6)
C7 O3 U1 O2 49.8(6)
C7 O3 U1 O1 -129.4(6)
C7 O3 U1 O5 139.3(6)
C7 O3 U1 O7 -48.6(7)
C7 O3 U1 O6 138.2(6)
C7 O3 U1 O4 -36.1(6)
P1 O7 U1 O2 -29.9(11)
P1 O7 U1 O1 148.7(11)
P1 O7 U1 O5 -125.4(10)
P1 O7 U1 O3 67.4(11)
P1 O7 U1 O6 -116.8(11)
P1 O7 U1 O4 55.3(10)
C24 O6 U1 O2 50.8(6)
C24 O6 U1 O1 -129.0(6)
C24 O6 U1 O5 -39.6(6)
C24 O6 U1 O3 -38.4(7)
C24 O6 U1 O7 145.7(6)
C24 O6 U1 O4 131.3(5)
C9 O4 U1 O2 -58.2(5)
C9 O4 U1 O1 120.9(5)
C9 O4 U1 O5 27.1(6)
C9 O4 U1 O3 34.2(5)
C9 O4 U1 O7 -153.5(5)
C9 O4 U1 O6 -139.1(5)
