#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015423.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_7015423
loop_
_publ_author_name
'Hardwick, Helen C.'
'Royal, Drew S.'
'Helliwell, Madeleine'
'Pope, Simon J. A.'
'Ashton, Lorna'
'Goodacre, Roy'
'Sharrad, Clint A.'
_publ_section_title
;
 Structural, spectroscopic and redox properties of uranyl complexes
 with a maleonitrile containing ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5939
_journal_page_last               5952
_journal_paper_doi               10.1039/c0dt01580f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C52 H44 N2 O6 P2 U'
_chemical_formula_weight         1092.86
_chemical_name_systematic
;
[UO2(salen)(TPPO)].TPPO
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-10-16T11:30:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.947(5)
_cell_angle_beta                 92.478(5)
_cell_angle_gamma                106.066(5)
_cell_formula_units_Z            2
_cell_length_a                   8.554(5)
_cell_length_b                   15.309(5)
_cell_length_c                   17.738(5)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.33
_cell_volume                     2202.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16089
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.812
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.594060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6271
_reflns_number_total             8060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01580f.txt
_cod_data_source_block           bcas090p_1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.24591(4) 1.48492(2) 0.628535(17) 0.01683(10) Uani 1 1 d . . .
P1 P 1.1454(2) 1.48888(14) 0.83400(12) 0.0202(4) Uani 1 1 d . . .
P2 P 0.7390(3) 1.03578(15) 0.83046(13) 0.0257(5) Uani 1 1 d . . .
O4 O 1.3295(6) 1.3577(4) 0.6329(3) 0.0239(12) Uani 1 1 d . . .
O3 O 1.1660(6) 1.6098(3) 0.6732(3) 0.0222(12) Uani 1 1 d . . .
O2 O 1.0356(6) 1.4206(3) 0.6108(3) 0.0202(12) Uani 1 1 d . . .
O1 O 1.4565(6) 1.5502(3) 0.6442(3) 0.0193(12) Uani 1 1 d . . .
O5 O 1.2274(6) 1.4751(3) 0.7617(3) 0.0216(12) Uani 1 1 d . . .
O6 O 0.8433(7) 1.0779(4) 0.9035(3) 0.0324(14) Uani 1 1 d . . .
N1 N 1.2574(7) 1.5897(4) 0.5250(3) 0.0194(14) Uani 1 1 d . . .
C28 C 0.8324(9) 1.3915(5) 0.8644(5) 0.0240(18) Uani 1 1 d . . .
H28 H 0.8833 1.3691 0.9017 0.029 Uiso 1 1 calc R . .
N2 N 1.2462(7) 1.4002(4) 0.4919(3) 0.0174(14) Uani 1 1 d . . .
C6 C 1.2096(9) 1.7285(5) 0.5944(5) 0.0241(18) Uani 1 1 d . . .
C41 C 0.5319(10) 1.0426(5) 0.8368(5) 0.0272(19) Uani 1 1 d . . .
C26 C 0.5870(10) 1.3988(6) 0.7978(5) 0.0264(19) Uani 1 1 d . . .
H26 H 0.4737 1.3817 0.79 0.032 Uiso 1 1 calc R . .
C31 C 1.3235(10) 1.4154(6) 1.0252(5) 0.029(2) Uani 1 1 d . . .
H31 H 1.3707 1.4433 1.0739 0.034 Uiso 1 1 calc R . .
C16 C 1.3479(9) 1.2819(5) 0.5940(5) 0.0212(18) Uani 1 1 d . . .
C2 C 1.1322(9) 1.7548(5) 0.7234(5) 0.0262(19) Uani 1 1 d . . .
H2 H 1.104 1.7341 0.7693 0.031 Uiso 1 1 calc R . .
C8 C 1.2965(9) 1.5490(5) 0.4498(4) 0.0218(18) Uani 1 1 d . . .
H8A H 1.4121 1.5539 0.4511 0.026 Uiso 1 1 calc R . .
H8B H 1.2705 1.5819 0.4103 0.026 Uiso 1 1 calc R . .
C4 C 1.1747(11) 1.8757(6) 0.6472(5) 0.034(2) Uani 1 1 d . . .
H4 H 1.1774 1.9357 0.6421 0.041 Uiso 1 1 calc R . .
C48 C 0.8195(10) 0.8773(6) 0.8493(5) 0.030(2) Uani 1 1 d . . .
H48 H 0.8908 0.914 0.8898 0.036 Uiso 1 1 calc R . .
C15 C 1.4074(10) 1.2202(5) 0.6313(5) 0.032(2) Uani 1 1 d . . .
H15 H 1.4371 1.234 0.6836 0.038 Uiso 1 1 calc R . .
C17 C 1.1982(9) 1.6072(5) 0.8775(4) 0.0196(17) Uani 1 1 d . . .
C5 C 1.2092(10) 1.8182(5) 0.5877(5) 0.028(2) Uani 1 1 d . . .
H5 H 1.233 1.8397 0.5418 0.034 Uiso 1 1 calc R . .
C1 C 1.1701(9) 1.6949(5) 0.6644(4) 0.0230(18) Uani 1 1 d . . .
C27 C 0.6615(10) 1.3647(6) 0.8529(5) 0.0267(19) Uani 1 1 d . . .
H27 H 0.599 1.3244 0.882 0.032 Uiso 1 1 calc R . .
C10 C 1.2607(9) 1.3204(6) 0.4678(5) 0.0250(19) Uani 1 1 d . . .
H10 H 1.2377 1.2994 0.4157 0.03 Uiso 1 1 calc R . .
C45 C 0.2973(10) 1.0154(6) 0.9104(5) 0.034(2) Uani 1 1 d . . .
H45 H 0.2463 0.9936 0.9521 0.041 Uiso 1 1 calc R . .
C29 C 1.2076(8) 1.4265(5) 0.9023(4) 0.0190(17) Uani 1 1 d . . .
C18 C 1.3438(10) 1.6677(6) 0.8641(5) 0.029(2) Uani 1 1 d . . .
H18 H 1.4106 1.648 0.8297 0.034 Uiso 1 1 calc R . .
C37 C 0.9343(11) 1.0888(7) 0.6292(5) 0.038(2) Uani 1 1 d . . .
H37 H 0.9704 1.0572 0.5881 0.046 Uiso 1 1 calc R . .
C21 C 1.1469(10) 1.7282(5) 0.9670(5) 0.028(2) Uani 1 1 d . . .
H21 H 1.0812 1.7485 1.0017 0.033 Uiso 1 1 calc R . .
C32 C 1.3028(10) 1.3236(6) 1.0034(5) 0.032(2) Uani 1 1 d . . .
H32 H 1.3335 1.2892 1.0375 0.038 Uiso 1 1 calc R . .
C35 C 0.8155(9) 1.0883(5) 0.7491(5) 0.0245(19) Uani 1 1 d . . .
C14 C 1.4218(12) 1.1392(6) 0.5904(5) 0.038(2) Uani 1 1 d . . .
H14 H 1.4591 1.099 0.6162 0.046 Uiso 1 1 calc R . .
C23 C 0.9252(9) 1.4507(5) 0.8208(4) 0.0208(17) Uani 1 1 d . . .
C49 C 0.8104(10) 0.7848(6) 0.8314(5) 0.029(2) Uani 1 1 d . . .
H49 H 0.8748 0.7594 0.8602 0.035 Uiso 1 1 calc R . .
C11 C 1.3094(9) 1.2591(5) 0.5137(5) 0.0232(18) Uani 1 1 d . . .
C7 C 1.2483(9) 1.6726(5) 0.5296(4) 0.0206(17) Uani 1 1 d . . .
H7 H 1.2691 1.6998 0.4859 0.025 Uiso 1 1 calc R . .
C43 C 0.2906(11) 1.0844(6) 0.7991(6) 0.039(2) Uani 1 1 d . . .
H43 H 0.2361 1.1091 0.7649 0.047 Uiso 1 1 calc R . .
C34 C 1.1888(10) 1.3323(6) 0.8801(5) 0.030(2) Uani 1 1 d . . .
H34 H 1.1441 1.3038 0.8311 0.036 Uiso 1 1 calc R . .
C24 C 0.8482(9) 1.4847(5) 0.7660(4) 0.0231(18) Uani 1 1 d . . .
H24 H 0.9101 1.5256 0.7371 0.028 Uiso 1 1 calc R . .
C25 C 0.6805(9) 1.4582(5) 0.7543(4) 0.0243(18) Uani 1 1 d . . .
H25 H 0.6298 1.4804 0.7168 0.029 Uiso 1 1 calc R . .
C44 C 0.2159(11) 1.0527(6) 0.8605(6) 0.039(2) Uani 1 1 d . . .
H44 H 0.111 1.0562 0.8686 0.047 Uiso 1 1 calc R . .
C36 C 0.8712(10) 1.0434(6) 0.6880(5) 0.030(2) Uani 1 1 d . . .
H36 H 0.8661 0.9817 0.6864 0.036 Uiso 1 1 calc R . .
C40 C 0.8289(10) 1.1813(6) 0.7509(5) 0.031(2) Uani 1 1 d . . .
H40 H 0.7963 1.2134 0.7928 0.037 Uiso 1 1 calc R . .
C47 C 0.7222(10) 0.9147(5) 0.8068(5) 0.0247(18) Uani 1 1 d . . .
C33 C 1.2364(11) 1.2819(6) 0.9307(5) 0.034(2) Uani 1 1 d . . .
H33 H 1.2237 1.2195 0.9158 0.04 Uiso 1 1 calc R . .
C38 C 0.9443(10) 1.1799(6) 0.6310(5) 0.036(2) Uani 1 1 d . . .
H38 H 0.9881 1.2101 0.5914 0.043 Uiso 1 1 calc R . .
C39 C 0.8894(11) 1.2270(6) 0.6916(5) 0.035(2) Uani 1 1 d . . .
H39 H 0.8931 1.2884 0.6925 0.042 Uiso 1 1 calc R . .
C52 C 0.6129(10) 0.8584(6) 0.7464(5) 0.028(2) Uani 1 1 d . . .
H52 H 0.546 0.8832 0.7184 0.034 Uiso 1 1 calc R . .
C20 C 1.2938(10) 1.7877(6) 0.9534(5) 0.030(2) Uani 1 1 d . . .
H20 H 1.3269 1.8478 0.9792 0.037 Uiso 1 1 calc R . .
C50 C 0.7059(10) 0.7306(6) 0.7708(5) 0.032(2) Uani 1 1 d . . .
H50 H 0.7032 0.6691 0.7582 0.038 Uiso 1 1 calc R . .
C19 C 1.3905(10) 1.7580(6) 0.9018(5) 0.031(2) Uani 1 1 d . . .
H19 H 1.4879 1.7985 0.892 0.037 Uiso 1 1 calc R . .
C22 C 1.0983(10) 1.6391(5) 0.9293(5) 0.0255(19) Uani 1 1 d . . .
H22 H 0.9989 1.5996 0.9381 0.031 Uiso 1 1 calc R . .
C42 C 0.4489(10) 1.0798(6) 0.7876(5) 0.032(2) Uani 1 1 d . . .
H42 H 0.4991 1.1022 0.7459 0.039 Uiso 1 1 calc R . .
C3 C 1.1357(10) 1.8427(6) 0.7152(5) 0.033(2) Uani 1 1 d . . .
H3 H 1.1116 1.8811 0.7556 0.04 Uiso 1 1 calc R . .
C9 C 1.1974(9) 1.4487(5) 0.4324(4) 0.0209(17) Uani 1 1 d . . .
H9A H 1.0818 1.4435 0.4324 0.025 Uiso 1 1 calc R . .
H9B H 1.2179 1.4215 0.3824 0.025 Uiso 1 1 calc R . .
C46 C 0.4528(10) 1.0099(6) 0.8994(5) 0.030(2) Uani 1 1 d . . .
H46 H 0.5058 0.9844 0.9336 0.036 Uiso 1 1 calc R . .
C30 C 1.2757(9) 1.4676(6) 0.9762(4) 0.0243(19) Uani 1 1 d . . .
H30 H 1.2886 1.5298 0.9922 0.029 Uiso 1 1 calc R . .
C51 C 0.6044(10) 0.7663(6) 0.7283(5) 0.030(2) Uani 1 1 d . . .
H51 H 0.5321 0.7288 0.6885 0.036 Uiso 1 1 calc R . .
C13 C 1.3825(12) 1.1165(6) 0.5127(5) 0.041(2) Uani 1 1 d . . .
H13 H 1.3938 1.062 0.4863 0.049 Uiso 1 1 calc R . .
C12 C 1.3254(11) 1.1769(6) 0.4745(5) 0.035(2) Uani 1 1 d . . .
H12 H 1.2975 1.1622 0.4221 0.042 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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.7(2) . . ?
O2 U1 O3 88.5(2) . . ?
O1 U1 O3 91.4(2) . . ?
O2 U1 O4 93.2(2) . . ?
O1 U1 O4 87.4(2) . . ?
O3 U1 O4 157.66(18) . . ?
O2 U1 O5 89.1(2) . . ?
O1 U1 O5 92.2(2) . . ?
O3 U1 O5 77.02(18) . . ?
O4 U1 O5 80.74(17) . . ?
O2 U1 N2 79.9(2) . . ?
O1 U1 N2 99.2(2) . . ?
O3 U1 N2 132.38(19) . . ?
O4 U1 N2 69.67(18) . . ?
O5 U1 N2 147.56(18) . . ?
O2 U1 N1 98.4(2) . . ?
O1 U1 N1 80.3(2) . . ?
O3 U1 N1 69.50(19) . . ?
O4 U1 N1 131.98(19) . . ?
O5 U1 N1 145.38(18) . . ?
N2 U1 N1 66.92(19) . . ?
O5 P1 C17 112.5(3) . . ?
O5 P1 C29 109.6(3) . . ?
C17 P1 C29 107.1(4) . . ?
O5 P1 C23 113.9(3) . . ?
C17 P1 C23 105.9(3) . . ?
C29 P1 C23 107.4(4) . . ?
O6 P2 C47 111.5(4) . . ?
O6 P2 C35 113.5(4) . . ?
C47 P2 C35 106.6(4) . . ?
O6 P2 C41 111.9(4) . . ?
C47 P2 C41 105.7(4) . . ?
C35 P2 C41 107.2(4) . . ?
C16 O4 U1 146.3(5) . . ?
C1 O3 U1 145.4(5) . . ?
P1 O5 U1 150.1(3) . . ?
C7 N1 C8 115.5(6) . . ?
C7 N1 U1 130.9(5) . . ?
C8 N1 U1 113.3(4) . . ?
C23 C28 C27 120.3(8) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C10 N2 C9 115.3(6) . . ?
C10 N2 U1 131.6(5) . . ?
C9 N2 U1 112.4(4) . . ?
C5 C6 C1 119.2(7) . . ?
C5 C6 C7 118.5(7) . . ?
C1 C6 C7 122.3(7) . . ?
C42 C41 C46 117.9(8) . . ?
C42 C41 P2 125.8(7) . . ?
C46 C41 P2 116.3(6) . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O4 C16 C15 120.7(7) . . ?
O4 C16 C11 121.7(7) . . ?
C15 C16 C11 117.6(7) . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N1 C8 C9 108.9(6) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C47 C48 C49 119.9(8) . . ?
C47 C48 H48 120 . . ?
C49 C48 H48 120 . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C18 C17 C22 118.8(7) . . ?
C18 C17 P1 120.1(6) . . ?
C22 C17 P1 121.0(6) . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
O3 C1 C2 120.8(7) . . ?
O3 C1 C6 121.6(7) . . ?
C2 C1 C6 117.6(7) . . ?
C26 C27 C28 119.4(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N2 C10 C11 126.6(7) . . ?
N2 C10 H10 116.7 . . ?
C11 C10 H10 116.7 . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C30 C29 C34 118.7(7) . . ?
C30 C29 P1 123.0(6) . . ?
C34 C29 P1 118.3(6) . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C38 C37 C36 120.4(8) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C36 C35 C40 118.1(8) . . ?
C36 C35 P2 123.8(6) . . ?
C40 C35 P2 117.9(6) . . ?
C13 C14 C15 122.1(8) . . ?
C13 C14 H14 119 . . ?
C15 C14 H14 119 . . ?
C28 C23 C24 119.4(7) . . ?
C28 C23 P1 122.3(6) . . ?
C24 C23 P1 118.2(6) . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 H49 120 . . ?
C48 C49 H49 120 . . ?
C12 C11 C16 120.3(7) . . ?
C12 C11 C10 116.7(7) . . ?
C16 C11 C10 122.9(7) . . ?
N1 C7 C6 127.7(7) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C44 C43 C42 120.0(9) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C33 C34 C29 120.1(8) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C43 C44 C45 119.5(9) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C35 C36 C37 120.9(8) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C39 C40 C35 121.4(8) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C48 C47 C52 119.8(8) . . ?
C48 C47 P2 118.9(7) . . ?
C52 C47 P2 121.3(6) . . ?
C32 C33 C34 120.3(8) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C37 C38 C39 120.1(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.0(8) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C51 C52 C47 120.3(8) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C19 C20 C21 120.1(8) . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C49 C50 C51 121.1(8) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C20 C19 C18 120.4(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C22 C17 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C41 C42 C43 121.2(9) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N2 C9 C8 108.1(6) . . ?
N2 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C45 C46 C41 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C52 C51 C50 118.9(8) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C14 C13 C12 118.6(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C11 C12 C13 121.1(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
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 1.786(5) . ?
U1 O1 1.790(5) . ?
U1 O3 2.259(5) . ?
U1 O4 2.263(5) . ?
U1 O5 2.396(5) . ?
U1 N2 2.586(6) . ?
U1 N1 2.589(6) . ?
P1 O5 1.506(5) . ?
P1 C17 1.792(8) . ?
P1 C29 1.792(8) . ?
P1 C23 1.805(8) . ?
P2 O6 1.496(6) . ?
P2 C47 1.806(8) . ?
P2 C35 1.808(8) . ?
P2 C41 1.811(9) . ?
O4 C16 1.318(9) . ?
O3 C1 1.325(9) . ?
N1 C7 1.284(9) . ?
N1 C8 1.483(9) . ?
C28 C23 1.379(10) . ?
C28 C27 1.402(11) . ?
C28 H28 0.93 . ?
N2 C10 1.279(9) . ?
N2 C9 1.480(9) . ?
C6 C5 1.395(11) . ?
C6 C1 1.426(11) . ?
C6 C7 1.444(10) . ?
C41 C42 1.378(11) . ?
C41 C46 1.405(11) . ?
C26 C27 1.379(11) . ?
C26 C25 1.382(10) . ?
C26 H26 0.93 . ?
C31 C32 1.364(12) . ?
C31 C30 1.379(11) . ?
C31 H31 0.93 . ?
C16 C15 1.414(11) . ?
C16 C11 1.420(11) . ?
C2 C3 1.367(11) . ?
C2 C1 1.404(11) . ?
C2 H2 0.93 . ?
C8 C9 1.516(10) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C4 C5 1.375(11) . ?
C4 C3 1.388(12) . ?
C4 H4 0.93 . ?
C48 C47 1.386(11) . ?
C48 C49 1.386(11) . ?
C48 H48 0.93 . ?
C15 C14 1.386(11) . ?
C15 H15 0.93 . ?
C17 C18 1.383(10) . ?
C17 C22 1.411(10) . ?
C5 H5 0.93 . ?
C27 H27 0.93 . ?
C10 C11 1.455(11) . ?
C10 H10 0.93 . ?
C45 C46 1.377(11) . ?
C45 C44 1.378(13) . ?
C45 H45 0.93 . ?
C29 C30 1.399(10) . ?
C29 C34 1.403(11) . ?
C18 C19 1.389(11) . ?
C18 H18 0.93 . ?
C37 C38 1.369(12) . ?
C37 C36 1.380(11) . ?
C37 H37 0.93 . ?
C21 C22 1.375(11) . ?
C21 C20 1.386(11) . ?
C21 H21 0.93 . ?
C32 C33 1.378(12) . ?
C32 H32 0.93 . ?
C35 C36 1.375(11) . ?
C35 C40 1.392(11) . ?
C14 C13 1.376(12) . ?
C14 H14 0.93 . ?
C23 C24 1.386(10) . ?
C49 C50 1.379(12) . ?
C49 H49 0.93 . ?
C11 C12 1.395(11) . ?
C7 H7 0.93 . ?
C43 C44 1.367(12) . ?
C43 C42 1.397(12) . ?
C43 H43 0.93 . ?
C34 C33 1.379(11) . ?
C34 H34 0.93 . ?
C24 C25 1.376(11) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C44 H44 0.93 . ?
C36 H36 0.93 . ?
C40 C39 1.383(11) . ?
C40 H40 0.93 . ?
C47 C52 1.406(11) . ?
C33 H33 0.93 . ?
C38 C39 1.384(12) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C52 C51 1.383(11) . ?
C52 H52 0.93 . ?
C20 C19 1.374(11) . ?
C20 H20 0.93 . ?
C50 C51 1.393(12) . ?
C50 H50 0.93 . ?
C19 H19 0.93 . ?
C22 H22 0.93 . ?
C42 H42 0.93 . ?
C3 H3 0.93 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C46 H46 0.93 . ?
C30 H30 0.93 . ?
C51 H51 0.93 . ?
C13 C12 1.396(12) . ?
C13 H13 0.93 . ?
C12 H12 0.93 . ?
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
O2 U1 O4 C16 69.6(9) . . . . ?
O1 U1 O4 C16 -109.2(9) . . . . ?
O3 U1 O4 C16 163.4(7) . . . . ?
O5 U1 O4 C16 158.1(9) . . . . ?
N2 U1 O4 C16 -8.4(8) . . . . ?
N1 U1 O4 C16 -34.7(9) . . . . ?
O2 U1 O3 C1 -119.7(9) . . . . ?
O1 U1 O3 C1 59.0(9) . . . . ?
O4 U1 O3 C1 145.5(8) . . . . ?
O5 U1 O3 C1 150.9(9) . . . . ?
N2 U1 O3 C1 -45.0(9) . . . . ?
N1 U1 O3 C1 -20.2(8) . . . . ?
C17 P1 O5 U1 -76.4(7) . . . . ?
C29 P1 O5 U1 164.5(6) . . . . ?
C23 P1 O5 U1 44.2(7) . . . . ?
O2 U1 O5 P1 -53.3(6) . . . . ?
O1 U1 O5 P1 126.3(6) . . . . ?
O3 U1 O5 P1 35.4(6) . . . . ?
O4 U1 O5 P1 -146.7(7) . . . . ?
N2 U1 O5 P1 -122.6(6) . . . . ?
N1 U1 O5 P1 50.2(8) . . . . ?
O2 U1 N1 C7 97.8(7) . . . . ?
O1 U1 N1 C7 -82.6(7) . . . . ?
O3 U1 N1 C7 12.6(6) . . . . ?
O4 U1 N1 C7 -160.1(6) . . . . ?
O5 U1 N1 C7 -2.9(8) . . . . ?
N2 U1 N1 C7 173.0(7) . . . . ?
O2 U1 N1 C8 -88.7(5) . . . . ?
O1 U1 N1 C8 90.9(5) . . . . ?
O3 U1 N1 C8 -173.8(5) . . . . ?
O4 U1 N1 C8 13.4(6) . . . . ?
O5 U1 N1 C8 170.7(4) . . . . ?
N2 U1 N1 C8 -13.5(4) . . . . ?
O2 U1 N2 C10 -85.5(7) . . . . ?
O1 U1 N2 C10 95.5(7) . . . . ?
O3 U1 N2 C10 -164.0(6) . . . . ?
O4 U1 N2 C10 11.8(6) . . . . ?
O5 U1 N2 C10 -13.7(8) . . . . ?
N1 U1 N2 C10 170.7(7) . . . . ?
O2 U1 N2 C9 84.5(5) . . . . ?
O1 U1 N2 C9 -94.6(5) . . . . ?
O3 U1 N2 C9 6.0(6) . . . . ?
O4 U1 N2 C9 -178.2(5) . . . . ?
O5 U1 N2 C9 156.3(4) . . . . ?
N1 U1 N2 C9 -19.3(4) . . . . ?
O6 P2 C41 C42 126.0(7) . . . . ?
C47 P2 C41 C42 -112.4(8) . . . . ?
C35 P2 C41 C42 1.0(9) . . . . ?
O6 P2 C41 C46 -51.5(7) . . . . ?
C47 P2 C41 C46 70.1(7) . . . . ?
C35 P2 C41 C46 -176.5(6) . . . . ?
U1 O4 C16 C15 -177.5(6) . . . . ?
U1 O4 C16 C11 2.6(13) . . . . ?
C7 N1 C8 C9 -141.4(7) . . . . ?
U1 N1 C8 C9 44.1(7) . . . . ?
O4 C16 C15 C14 178.0(8) . . . . ?
C11 C16 C15 C14 -2.0(12) . . . . ?
O5 P1 C17 C18 -25.0(8) . . . . ?
C29 P1 C17 C18 95.6(7) . . . . ?
C23 P1 C17 C18 -150.0(7) . . . . ?
O5 P1 C17 C22 159.0(6) . . . . ?
C29 P1 C17 C22 -80.4(7) . . . . ?
C23 P1 C17 C22 34.0(7) . . . . ?
C3 C4 C5 C6 -1.4(13) . . . . ?
C1 C6 C5 C4 1.2(13) . . . . ?
C7 C6 C5 C4 -179.5(8) . . . . ?
U1 O3 C1 C2 -162.7(6) . . . . ?
U1 O3 C1 C6 18.6(13) . . . . ?
C3 C2 C1 O3 -179.9(7) . . . . ?
C3 C2 C1 C6 -1.2(12) . . . . ?
C5 C6 C1 O3 178.9(7) . . . . ?
C7 C6 C1 O3 -0.4(12) . . . . ?
C5 C6 C1 C2 0.1(11) . . . . ?
C7 C6 C1 C2 -179.1(7) . . . . ?
C25 C26 C27 C28 0.4(12) . . . . ?
C23 C28 C27 C26 -0.5(12) . . . . ?
C9 N2 C10 C11 178.9(7) . . . . ?
U1 N2 C10 C11 -11.3(12) . . . . ?
O5 P1 C29 C30 125.5(6) . . . . ?
C17 P1 C29 C30 3.1(7) . . . . ?
C23 P1 C29 C30 -110.3(6) . . . . ?
O5 P1 C29 C34 -53.6(7) . . . . ?
C17 P1 C29 C34 -176.0(6) . . . . ?
C23 P1 C29 C34 70.6(7) . . . . ?
C22 C17 C18 C19 0.6(12) . . . . ?
P1 C17 C18 C19 -175.5(6) . . . . ?
C30 C31 C32 C33 1.5(13) . . . . ?
O6 P2 C35 C36 114.3(7) . . . . ?
C47 P2 C35 C36 -8.8(8) . . . . ?
C41 P2 C35 C36 -121.6(7) . . . . ?
O6 P2 C35 C40 -61.3(8) . . . . ?
C47 P2 C35 C40 175.6(6) . . . . ?
C41 P2 C35 C40 62.8(7) . . . . ?
C16 C15 C14 C13 1.3(14) . . . . ?
C27 C28 C23 C24 0.9(11) . . . . ?
C27 C28 C23 P1 179.1(6) . . . . ?
O5 P1 C23 C28 127.9(6) . . . . ?
C17 P1 C23 C28 -107.9(7) . . . . ?
C29 P1 C23 C28 6.3(7) . . . . ?
O5 P1 C23 C24 -53.9(7) . . . . ?
C17 P1 C23 C24 70.3(7) . . . . ?
C29 P1 C23 C24 -175.5(6) . . . . ?
C47 C48 C49 C50 0.7(12) . . . . ?
O4 C16 C11 C12 -178.0(7) . . . . ?
C15 C16 C11 C12 2.1(12) . . . . ?
O4 C16 C11 C10 5.3(12) . . . . ?
C15 C16 C11 C10 -174.6(7) . . . . ?
N2 C10 C11 C12 -176.7(8) . . . . ?
N2 C10 C11 C16 0.1(13) . . . . ?
C8 N1 C7 C6 178.7(7) . . . . ?
U1 N1 C7 C6 -7.8(12) . . . . ?
C5 C6 C7 N1 178.8(8) . . . . ?
C1 C6 C7 N1 -1.9(13) . . . . ?
C30 C29 C34 C33 0.2(12) . . . . ?
P1 C29 C34 C33 179.4(7) . . . . ?
C28 C23 C24 C25 -1.2(11) . . . . ?
P1 C23 C24 C25 -179.5(6) . . . . ?
C23 C24 C25 C26 1.2(12) . . . . ?
C27 C26 C25 C24 -0.8(12) . . . . ?
C42 C43 C44 C45 -0.6(14) . . . . ?
C46 C45 C44 C43 0.2(14) . . . . ?
C40 C35 C36 C37 -1.7(13) . . . . ?
P2 C35 C36 C37 -177.3(7) . . . . ?
C38 C37 C36 C35 0.7(14) . . . . ?
C36 C35 C40 C39 2.8(13) . . . . ?
P2 C35 C40 C39 178.7(7) . . . . ?
C49 C48 C47 C52 1.0(12) . . . . ?
C49 C48 C47 P2 -179.0(6) . . . . ?
O6 P2 C47 C48 -8.7(8) . . . . ?
C35 P2 C47 C48 115.6(7) . . . . ?
C41 P2 C47 C48 -130.5(7) . . . . ?
O6 P2 C47 C52 171.3(6) . . . . ?
C35 P2 C47 C52 -64.4(7) . . . . ?
C41 P2 C47 C52 49.5(7) . . . . ?
C31 C32 C33 C34 -0.8(13) . . . . ?
C29 C34 C33 C32 0.0(13) . . . . ?
C36 C37 C38 C39 -0.7(14) . . . . ?
C35 C40 C39 C38 -2.9(13) . . . . ?
C37 C38 C39 C40 1.7(13) . . . . ?
C48 C47 C52 C51 -1.2(12) . . . . ?
P2 C47 C52 C51 178.7(6) . . . . ?
C22 C21 C20 C19 0.5(13) . . . . ?
C48 C49 C50 C51 -2.1(12) . . . . ?
C21 C20 C19 C18 -1.3(13) . . . . ?
C17 C18 C19 C20 0.8(13) . . . . ?
C20 C21 C22 C17 0.9(12) . . . . ?
C18 C17 C22 C21 -1.4(12) . . . . ?
P1 C17 C22 C21 174.6(6) . . . . ?
C46 C41 C42 C43 -0.4(13) . . . . ?
P2 C41 C42 C43 -177.9(7) . . . . ?
C44 C43 C42 C41 0.7(14) . . . . ?
C1 C2 C3 C4 1.0(13) . . . . ?
C5 C4 C3 C2 0.3(14) . . . . ?
C10 N2 C9 C8 -138.9(7) . . . . ?
U1 N2 C9 C8 49.4(7) . . . . ?
N1 C8 C9 N2 -62.1(7) . . . . ?
C44 C45 C46 C41 0.2(13) . . . . ?
C42 C41 C46 C45 -0.1(12) . . . . ?
P2 C41 C46 C45 177.7(7) . . . . ?
C32 C31 C30 C29 -1.3(12) . . . . ?
C34 C29 C30 C31 0.4(11) . . . . ?
P1 C29 C30 C31 -178.8(6) . . . . ?
C47 C52 C51 C50 -0.1(12) . . . . ?
C49 C50 C51 C52 1.8(12) . . . . ?
C15 C14 C13 C12 -0.5(15) . . . . ?
C16 C11 C12 C13 -1.4(13) . . . . ?
C10 C11 C12 C13 175.5(8) . . . . ?
C14 C13 C12 C11 0.5(15) . . . . ?
