#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015421.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_7015421
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            'C44 H45 N6 O6 P U'
_chemical_formula_weight         1022.86
_chemical_name_systematic        '[UO2(salmnt(Et2N)2)(TPPO)].H2O'
_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             2009-07-20T11:50:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.335(5)
_cell_angle_beta                 105.515(5)
_cell_angle_gamma                90.276(5)
_cell_formula_units_Z            2
_cell_length_a                   11.164(5)
_cell_length_b                   14.139(5)
_cell_length_c                   14.165(5)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.32
_cell_volume                     2047.9(14)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14955
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.059
_exptl_absorpt_correction_T_max  0.242000
_exptl_absorpt_correction_T_min  0.162010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+2.8226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                6821
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01580f.txt
_cod_data_source_block           bcas059abs
_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               7015421
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 1.616347(13) -0.099955(9) 1.198042(10) 0.02247(6) Uani 1 1 d . . .
P1 P 1.77253(9) -0.34332(7) 1.17629(7) 0.02096(19) Uani 1 1 d . . .
O5 O 1.7003(2) -0.25385(18) 1.1943(2) 0.0257(6) Uani 1 1 d . . .
O4 O 1.5538(3) -0.14349(19) 1.3189(2) 0.0307(6) Uani 1 1 d . . .
O3 O 1.7016(4) -0.1308(2) 1.0674(3) 0.0566(11) Uani 1 1 d . . .
O1 O 1.4719(3) -0.15732(19) 1.1079(2) 0.0337(7) Uani 1 1 d . . .
C37 C 2.1028(4) -0.1918(3) 1.2205(3) 0.0344(10) Uani 1 1 d . . .
H37 H 2.1397 -0.127 1.2533 0.041 Uiso 1 1 calc R . .
C23 C 1.2347(4) -0.2554(3) 1.5635(3) 0.0365(10) Uani 1 1 d . . .
H23A H 1.2416 -0.1873 1.6079 0.044 Uiso 1 1 calc R . .
H23B H 1.2499 -0.298 1.6071 0.044 Uiso 1 1 calc R . .
N5 N 1.4851(3) 0.0358(2) 1.2769(2) 0.0220(6) Uani 1 1 d . . .
O2 O 1.7560(3) -0.0344(2) 1.2889(2) 0.0364(7) Uani 1 1 d . . .
N6 N 1.3311(3) -0.2653(2) 1.5094(2) 0.0303(7) Uani 1 1 d . . .
C21 C 1.4420(4) -0.2049(3) 1.4107(3) 0.0260(8) Uani 1 1 d . . .
H21 H 1.4831 -0.2626 1.4002 0.031 Uiso 1 1 calc R . .
C20 C 1.3565(4) -0.1939(3) 1.4683(3) 0.0267(8) Uani 1 1 d . . .
C29 C 1.6043(4) -0.6020(3) 0.9552(3) 0.0309(9) Uani 1 1 d . . .
H29 H 1.581 -0.6668 0.9507 0.037 Uiso 1 1 calc R . .
C11 C 1.6611(4) 0.0681(3) 1.0646(3) 0.0253(8) Uani 1 1 d . . .
H11 H 1.6515 0.1293 1.0528 0.03 Uiso 1 1 calc R . .
N4 N 1.3666(4) 0.2687(3) 1.3257(3) 0.0358(8) Uani 1 1 d . . .
C28 C 1.6641(4) -0.5341(3) 1.0507(3) 0.0273(8) Uani 1 1 d . . .
H28 H 1.6801 -0.5532 1.11 0.033 Uiso 1 1 calc R . .
C7 C 1.7857(4) 0.0401(3) 0.9446(3) 0.0385(10) Uani 1 1 d . . .
H7 H 1.7709 0.1034 0.9398 0.046 Uiso 1 1 calc R . .
C13 C 1.5592(4) 0.2277(3) 1.1658(3) 0.0319(9) Uani 1 1 d . . .
C27 C 1.6997(3) -0.4376(3) 1.0569(3) 0.0208(7) Uani 1 1 d . . .
C8 C 1.7305(4) 0.0040(3) 1.0084(3) 0.0259(8) Uani 1 1 d . . .
C22 C 1.4684(4) -0.1323(3) 1.3681(3) 0.0242(8) Uani 1 1 d . . .
C19 C 1.2967(4) -0.1037(3) 1.4857(3) 0.0268(8) Uani 1 1 d . . .
H19 H 1.2409 -0.0933 1.5254 0.032 Uiso 1 1 calc R . .
C34 C 1.9931(4) -0.3840(3) 1.1222(3) 0.0339(9) Uani 1 1 d . . .
H34 H 1.9563 -0.4487 1.0886 0.041 Uiso 1 1 calc R . .
N2 N 1.6076(3) 0.0531(2) 1.1320(2) 0.0247(7) Uani 1 1 d . . .
C33 C 1.9266(3) -0.3116(3) 1.1713(3) 0.0234(8) Uani 1 1 d . . .
C36 C 2.1685(4) -0.2639(3) 1.1725(3) 0.0364(10) Uani 1 1 d . . .
H36 H 2.2497 -0.2479 1.1733 0.044 Uiso 1 1 calc R . .
C38 C 1.9822(4) -0.2156(3) 1.2201(3) 0.0304(9) Uani 1 1 d . . .
H38 H 1.9385 -0.1667 1.2528 0.037 Uiso 1 1 calc R . .
C16 C 1.4178(3) 0.0319(3) 1.3392(3) 0.0245(8) Uani 1 1 d . . .
H16 H 1.3741 0.0869 1.3583 0.029 Uiso 1 1 calc R . .
C31 C 1.6141(4) -0.4766(3) 0.8733(3) 0.0321(9) Uani 1 1 d . . .
H31 H 1.5976 -0.4578 0.8138 0.039 Uiso 1 1 calc R . .
C15 C 1.4200(4) 0.2047(3) 1.2912(3) 0.0291(9) Uani 1 1 d . . .
C18 C 1.3212(3) -0.0331(3) 1.4443(3) 0.0243(8) Uani 1 1 d . . .
H18 H 1.2826 0.0256 1.458 0.029 Uiso 1 1 calc R . .
C6 C 1.8586(4) -0.0138(4) 0.8907(4) 0.0426(11) Uani 1 1 d . . .
H6 H 1.8944 0.0133 0.8513 0.051 Uiso 1 1 calc R . .
C17 C 1.4033(3) -0.0451(3) 1.3810(3) 0.0224(8) Uani 1 1 d . . .
C35 C 2.1133(4) -0.3600(3) 1.1232(4) 0.0441(11) Uani 1 1 d . . .
H35 H 2.1575 -0.4086 1.0907 0.053 Uiso 1 1 calc R . .
C32 C 1.6734(4) -0.4084(3) 0.9686(3) 0.0265(8) Uani 1 1 d . . .
H32 H 1.6955 -0.3433 0.9733 0.032 Uiso 1 1 calc R . .
C24 C 1.1035(5) -0.2818(4) 1.4926(4) 0.0539(13) Uani 1 1 d . . .
H24A H 1.0453 -0.2737 1.5329 0.081 Uiso 1 1 calc R . .
H24B H 1.095 -0.3497 1.4496 0.081 Uiso 1 1 calc R . .
H24C H 1.0867 -0.2389 1.4503 0.081 Uiso 1 1 calc R . .
C12 C 1.5477(4) 0.1307(3) 1.1805(3) 0.0245(8) Uani 1 1 d . . .
C14 C 1.4858(4) 0.1217(3) 1.2481(3) 0.0244(8) Uani 1 1 d . . .
C39 C 1.7900(4) -0.3927(3) 1.2822(3) 0.0252(8) Uani 1 1 d . . .
C30 C 1.5794(3) -0.5741(3) 0.8675(3) 0.0318(9) Uani 1 1 d . . .
H30 H 1.5394 -0.62 0.8039 0.038 Uiso 1 1 calc R . .
C41 C 1.8707(4) -0.5065(3) 1.3757(4) 0.0406(11) Uani 1 1 d . . .
H41 H 1.9146 -0.5614 1.3808 0.049 Uiso 1 1 calc R . .
C40 C 1.8585(4) -0.4731(3) 1.2915(3) 0.0327(9) Uani 1 1 d . . .
H40 H 1.8964 -0.5045 1.2408 0.039 Uiso 1 1 calc R . .
C9 C 1.7527(4) -0.0938(3) 1.0119(3) 0.0326(9) Uani 1 1 d . A .
N3 N 1.5768(4) 0.3038(3) 1.1585(3) 0.0440(10) Uani 1 1 d . . .
C44 C 1.7359(4) -0.3440(3) 1.3600(3) 0.0311(9) Uani 1 1 d . . .
H44 H 1.6906 -0.2899 1.3547 0.037 Uiso 1 1 calc R . .
C25 C 1.3804(5) -0.3621(3) 1.4825(3) 0.0372(10) Uani 1 1 d . . .
H25A H 1.3748 -0.3947 1.5327 0.045 Uiso 1 1 calc R . .
H25B H 1.4681 -0.3516 1.4875 0.045 Uiso 1 1 calc R . .
C42 C 1.8169(4) -0.4577(4) 1.4527(4) 0.0421(11) Uani 1 1 d . . .
H42 H 1.8259 -0.4796 1.5097 0.051 Uiso 1 1 calc R . .
N1 N 1.9534(4) -0.1675(3) 0.8386(4) 0.0551(12) Uani 1 1 d D . .
C5 C 1.8812(4) -0.1122(3) 0.8940(3) 0.0385(10) Uani 1 1 d . A .
C43 C 1.7504(4) -0.3772(4) 1.4453(3) 0.0397(11) Uani 1 1 d . . .
H43 H 1.7151 -0.3449 1.4974 0.048 Uiso 1 1 calc R . .
C10 C 1.8277(4) -0.1489(3) 0.9561(3) 0.0382(10) Uani 1 1 d . . .
H10 H 1.8428 -0.2124 0.9602 0.046 Uiso 1 1 calc R A .
C2 C 2.0189(5) -0.1244(4) 0.7784(4) 0.0545(13) Uani 1 1 d . A .
H2A H 2.0511 -0.0561 0.8179 0.065 Uiso 1 1 calc R . .
H2B H 2.089 -0.162 0.7671 0.065 Uiso 1 1 calc R . .
C26 C 1.3143(6) -0.4316(3) 1.3752(4) 0.0536(14) Uani 1 1 d . . .
H26A H 1.3524 -0.4932 1.3636 0.08 Uiso 1 1 calc R . .
H26B H 1.3211 -0.4011 1.3245 0.08 Uiso 1 1 calc R . .
H26C H 1.2279 -0.4444 1.3699 0.08 Uiso 1 1 calc R . .
C1 C 1.9318(6) -0.1272(6) 0.6773(5) 0.087(2) Uani 1 1 d . . .
H1A H 1.9754 -0.0998 0.64 0.131 Uiso 1 1 calc R A .
H1B H 1.8634 -0.0888 0.6885 0.131 Uiso 1 1 calc R . .
H1C H 1.9005 -0.1949 0.638 0.131 Uiso 1 1 calc R . .
O6 O 1.9354(12) -0.0886(11) 0.4658(8) 0.355(11) Uani 1 1 d . . .
C4A C 1.9992(10) -0.2596(7) 0.8588(9) 0.042(3) Uiso 0.497(13) 1 d PD A 1
H4A1 H 2.0171 -0.25 0.9321 0.051 Uiso 0.497(13) 1 calc PR A 1
H4A2 H 2.0769 -0.2705 0.8406 0.051 Uiso 0.497(13) 1 calc PR A 1
C3A C 1.9094(9) -0.3523(8) 0.8008(8) 0.050(3) Uiso 0.497(13) 1 d PD A 1
H3A1 H 1.946 -0.4084 0.8181 0.075 Uiso 0.497(13) 1 calc PR A 1
H3A2 H 1.8926 -0.3638 0.728 0.075 Uiso 0.497(13) 1 calc PR A 1
H3A3 H 1.8328 -0.3433 0.8197 0.075 Uiso 0.497(13) 1 calc PR A 1
C3B C 2.0431(11) -0.2934(10) 0.8956(9) 0.062(4) Uiso 0.503(13) 1 d P A 2
H3B1 H 2.0432 -0.3637 0.885 0.093 Uiso 0.503(13) 1 calc PR A 2
H3B2 H 2.0293 -0.261 0.9612 0.093 Uiso 0.503(13) 1 calc PR A 2
H3B3 H 2.1222 -0.2677 0.8943 0.093 Uiso 0.503(13) 1 calc PR A 2
C4B C 1.9428(11) -0.2747(8) 0.8132(9) 0.047(3) Uiso 0.503(13) 1 d P A 2
H4B1 H 1.9553 -0.3061 0.746 0.056 Uiso 0.503(13) 1 calc PR A 2
H4B2 H 1.8617 -0.2993 0.8134 0.056 Uiso 0.503(13) 1 calc PR A 2
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 175.93(12) . . ?
O2 U1 O3 92.61(15) . . ?
O1 U1 O3 88.64(15) . . ?
O2 U1 O4 92.28(13) . . ?
O1 U1 O4 88.37(12) . . ?
O3 U1 O4 152.63(10) . . ?
O2 U1 O5 90.84(11) . . ?
O1 U1 O5 93.22(11) . . ?
O3 U1 O5 76.61(10) . . ?
O4 U1 O5 76.41(9) . . ?
O2 U1 N5 91.04(12) . . ?
O1 U1 N5 85.36(12) . . ?
O3 U1 N5 135.42(11) . . ?
O4 U1 N5 71.35(9) . . ?
O5 U1 N5 147.75(9) . . ?
O2 U1 N2 83.95(12) . . ?
O1 U1 N2 92.84(11) . . ?
O3 U1 N2 70.38(10) . . ?
O4 U1 N2 136.95(10) . . ?
O5 U1 N2 146.25(9) . . ?
N5 U1 N2 65.88(10) . . ?
O5 P1 C27 112.65(16) . . ?
O5 P1 C33 111.46(16) . . ?
C27 P1 C33 106.24(17) . . ?
O5 P1 C39 108.66(17) . . ?
C27 P1 C39 110.09(17) . . ?
C33 P1 C39 107.61(17) . . ?
P1 O5 U1 165.29(16) . . ?
C22 O4 U1 143.8(2) . . ?
C9 O3 U1 146.8(3) . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
N6 C23 C24 113.8(4) . . ?
N6 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C16 N5 C14 117.2(3) . . ?
C16 N5 U1 127.5(2) . . ?
C14 N5 U1 115.3(2) . . ?
C20 N6 C25 120.4(3) . . ?
C20 N6 C23 121.1(3) . . ?
C25 N6 C23 117.3(3) . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
N6 C20 C21 122.0(4) . . ?
N6 C20 C19 120.1(4) . . ?
C21 C20 C19 117.9(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N2 C11 C8 128.5(3) . . ?
N2 C11 H11 115.8 . . ?
C8 C11 H11 115.8 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C6 C7 C8 122.7(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
N3 C13 C12 175.1(5) . . ?
C32 C27 C28 120.3(3) . . ?
C32 C27 P1 116.5(3) . . ?
C28 C27 P1 123.1(3) . . ?
C11 C8 C9 125.0(3) . . ?
C11 C8 C7 117.8(4) . . ?
C9 C8 C7 117.2(4) . . ?
O4 C22 C21 120.4(3) . . ?
O4 C22 C17 120.3(3) . . ?
C21 C22 C17 119.3(3) . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C11 N2 C12 117.2(3) . . ?
C11 N2 U1 127.6(2) . . ?
C12 N2 U1 115.0(2) . . ?
C38 C33 C34 119.2(4) . . ?
C38 C33 P1 120.1(3) . . ?
C34 C33 P1 120.7(3) . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C33 C38 C37 120.3(4) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
N5 C16 C17 128.4(3) . . ?
N5 C16 H16 115.8 . . ?
C17 C16 H16 115.8 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N4 C15 C14 178.5(4) . . ?
C19 C18 C17 122.9(4) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C22 125.0(3) . . ?
C18 C17 C22 117.2(3) . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C32 C27 119.9(4) . . ?
C31 C32 H32 120 . . ?
C27 C32 H32 120 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C12 N2 121.9(3) . . ?
C14 C12 C13 118.0(3) . . ?
N2 C12 C13 119.9(3) . . ?
C12 C14 N5 121.5(3) . . ?
C12 C14 C15 118.4(3) . . ?
N5 C14 C15 120.1(3) . . ?
C40 C39 C44 119.6(4) . . ?
C40 C39 P1 123.0(3) . . ?
C44 C39 P1 117.4(3) . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
O3 C9 C10 120.9(4) . . ?
O3 C9 C8 119.3(4) . . ?
C10 C9 C8 119.8(4) . . ?
C43 C44 C39 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
N6 C25 C26 114.8(4) . . ?
N6 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N6 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C5 N1 C4B 120.2(5) . . ?
C5 N1 C4A 120.4(5) . . ?
C4B N1 C4A 29.5(5) . . ?
C5 N1 C2 121.2(4) . . ?
C4B N1 C2 116.6(5) . . ?
C4A N1 C2 116.2(5) . . ?
N1 C5 C10 121.7(4) . . ?
N1 C5 C6 120.6(4) . . ?
C10 C5 C6 117.7(4) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C9 C10 C5 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
C5 C10 H10 118.9 . . ?
C1 C2 N1 110.8(5) . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C4A C3A 114.7(9) . . ?
N1 C4A H4A1 108.6 . . ?
C3A C4A H4A1 108.6 . . ?
N1 C4A H4A2 108.6 . . ?
C3A C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
C4A C3A H3A1 109.5 . . ?
C4A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C4A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C4B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N1 C4B C3B 103.5(9) . . ?
N1 C4B H4B1 111.1 . . ?
C3B C4B H4B1 111.1 . . ?
N1 C4B H4B2 111.1 . . ?
C3B C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109 . . ?
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 1.775(3) . ?
U1 O1 1.777(3) . ?
U1 O3 2.233(3) . ?
U1 O4 2.250(3) . ?
U1 O5 2.365(3) . ?
U1 N5 2.589(3) . ?
U1 N2 2.593(3) . ?
P1 O5 1.498(3) . ?
P1 C27 1.792(4) . ?
P1 C33 1.800(4) . ?
P1 C39 1.801(4) . ?
O4 C22 1.308(4) . ?
O3 C9 1.303(5) . ?
C37 C36 1.378(6) . ?
C37 C38 1.384(6) . ?
C37 H37 0.93 . ?
C23 N6 1.464(5) . ?
C23 C24 1.509(6) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
N5 C16 1.316(5) . ?
N5 C14 1.392(5) . ?
N6 C20 1.371(5) . ?
N6 C25 1.459(5) . ?
C21 C20 1.394(5) . ?
C21 C22 1.403(5) . ?
C21 H21 0.93 . ?
C20 C19 1.429(6) . ?
C29 C30 1.374(6) . ?
C29 C28 1.390(6) . ?
C29 H29 0.93 . ?
C11 N2 1.318(5) . ?
C11 C8 1.401(6) . ?
C11 H11 0.93 . ?
N4 C15 1.144(5) . ?
C28 C27 1.391(5) . ?
C28 H28 0.93 . ?
C7 C6 1.347(6) . ?
C7 C8 1.425(5) . ?
C7 H7 0.93 . ?
C13 N3 1.132(5) . ?
C13 C12 1.457(5) . ?
C27 C32 1.390(5) . ?
C8 C9 1.419(6) . ?
C22 C17 1.424(5) . ?
C19 C18 1.357(5) . ?
C19 H19 0.93 . ?
C34 C35 1.378(6) . ?
C34 C33 1.394(6) . ?
C34 H34 0.93 . ?
N2 C12 1.388(5) . ?
C33 C38 1.382(5) . ?
C36 C35 1.382(6) . ?
C36 H36 0.93 . ?
C38 H38 0.93 . ?
C16 C17 1.413(5) . ?
C16 H16 0.93 . ?
C31 C32 1.389(6) . ?
C31 C30 1.402(6) . ?
C31 H31 0.93 . ?
C15 C14 1.453(5) . ?
C18 C17 1.423(5) . ?
C18 H18 0.93 . ?
C6 C5 1.428(6) . ?
C6 H6 0.93 . ?
C35 H35 0.93 . ?
C32 H32 0.93 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C12 C14 1.356(5) . ?
C39 C40 1.393(6) . ?
C39 C44 1.400(6) . ?
C30 H30 0.93 . ?
C41 C40 1.384(6) . ?
C41 C42 1.390(7) . ?
C41 H41 0.93 . ?
C40 H40 0.93 . ?
C9 C10 1.388(6) . ?
C44 C43 1.393(6) . ?
C44 H44 0.93 . ?
C25 C26 1.524(6) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C42 C43 1.376(7) . ?
C42 H42 0.93 . ?
N1 C5 1.362(6) . ?
N1 C4B 1.447(11) . ?
N1 C4A 1.480(10) . ?
N1 C2 1.507(6) . ?
C5 C10 1.397(6) . ?
C43 H43 0.93 . ?
C10 H10 0.93 . ?
C2 C1 1.490(8) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C4A C3A 1.517(12) . ?
C4A H4A1 0.97 . ?
C4A H4A2 0.97 . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C3B C4B 1.475(17) . ?
C3B H3B1 0.96 . ?
C3B H3B2 0.96 . ?
C3B H3B3 0.96 . ?
C4B H4B1 0.97 . ?
C4B H4B2 0.97 . ?
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
C27 P1 O5 U1 -86.6(7) . . . . ?
C33 P1 O5 U1 32.7(7) . . . . ?
C39 P1 O5 U1 151.1(6) . . . . ?
O2 U1 O5 P1 -74.1(7) . . . . ?
O1 U1 O5 P1 106.2(7) . . . . ?
O3 U1 O5 P1 18.4(7) . . . . ?
O4 U1 O5 P1 -166.3(7) . . . . ?
N5 U1 O5 P1 -167.4(6) . . . . ?
N2 U1 O5 P1 6.2(8) . . . . ?
O2 U1 O4 C22 115.1(4) . . . . ?
O1 U1 O4 C22 -60.9(4) . . . . ?
O3 U1 O4 C22 -144.8(4) . . . . ?
O5 U1 O4 C22 -154.6(4) . . . . ?
N5 U1 O4 C22 24.7(4) . . . . ?
N2 U1 O4 C22 31.5(5) . . . . ?
O2 U1 O3 C9 -62.0(6) . . . . ?
O1 U1 O3 C9 114.1(6) . . . . ?
O4 U1 O3 C9 -162.1(5) . . . . ?
O5 U1 O3 C9 -152.3(7) . . . . ?
N5 U1 O3 C9 32.1(7) . . . . ?
N2 U1 O3 C9 20.6(6) . . . . ?
O2 U1 N5 C16 -102.1(3) . . . . ?
O1 U1 N5 C16 79.8(3) . . . . ?
O3 U1 N5 C16 163.1(3) . . . . ?
O4 U1 N5 C16 -10.1(3) . . . . ?
O5 U1 N5 C16 -8.9(4) . . . . ?
N2 U1 N5 C16 175.0(3) . . . . ?
O2 U1 N5 C14 78.7(3) . . . . ?
O1 U1 N5 C14 -99.4(3) . . . . ?
O3 U1 N5 C14 -16.1(3) . . . . ?
O4 U1 N5 C14 170.8(3) . . . . ?
O5 U1 N5 C14 171.9(2) . . . . ?
N2 U1 N5 C14 -4.2(2) . . . . ?
C24 C23 N6 C20 78.7(5) . . . . ?
C24 C23 N6 C25 -88.9(5) . . . . ?
C25 N6 C20 C21 -8.4(6) . . . . ?
C23 N6 C20 C21 -175.7(4) . . . . ?
C25 N6 C20 C19 172.9(4) . . . . ?
C23 N6 C20 C19 5.6(5) . . . . ?
C22 C21 C20 N6 179.8(4) . . . . ?
C22 C21 C20 C19 -1.5(6) . . . . ?
C30 C29 C28 C27 -0.6(6) . . . . ?
C29 C28 C27 C32 1.4(5) . . . . ?
C29 C28 C27 P1 177.9(3) . . . . ?
O5 P1 C27 C32 54.9(3) . . . . ?
C33 P1 C27 C32 -67.5(3) . . . . ?
C39 P1 C27 C32 176.3(3) . . . . ?
O5 P1 C27 C28 -121.8(3) . . . . ?
C33 P1 C27 C28 115.9(3) . . . . ?
C39 P1 C27 C28 -0.3(4) . . . . ?
N2 C11 C8 C9 2.3(7) . . . . ?
N2 C11 C8 C7 -176.2(4) . . . . ?
C6 C7 C8 C11 177.1(4) . . . . ?
C6 C7 C8 C9 -1.5(7) . . . . ?
U1 O4 C22 C21 155.3(3) . . . . ?
U1 O4 C22 C17 -26.1(6) . . . . ?
C20 C21 C22 O4 176.6(3) . . . . ?
C20 C21 C22 C17 -1.9(6) . . . . ?
N6 C20 C19 C18 -179.5(4) . . . . ?
C21 C20 C19 C18 1.8(5) . . . . ?
C8 C11 N2 C12 177.5(4) . . . . ?
C8 C11 N2 U1 3.3(6) . . . . ?
O2 U1 N2 C11 86.3(3) . . . . ?
O1 U1 N2 C11 -96.2(3) . . . . ?
O3 U1 N2 C11 -8.7(3) . . . . ?
O4 U1 N2 C11 173.1(3) . . . . ?
O5 U1 N2 C11 3.9(4) . . . . ?
N5 U1 N2 C11 -179.8(3) . . . . ?
O2 U1 N2 C12 -88.0(3) . . . . ?
O1 U1 N2 C12 89.5(3) . . . . ?
O3 U1 N2 C12 177.0(3) . . . . ?
O4 U1 N2 C12 -1.2(3) . . . . ?
O5 U1 N2 C12 -170.4(2) . . . . ?
N5 U1 N2 C12 5.8(2) . . . . ?
C35 C34 C33 C38 0.6(6) . . . . ?
C35 C34 C33 P1 -176.8(4) . . . . ?
O5 P1 C33 C38 24.6(4) . . . . ?
C27 P1 C33 C38 147.6(3) . . . . ?
C39 P1 C33 C38 -94.5(3) . . . . ?
O5 P1 C33 C34 -158.2(3) . . . . ?
C27 P1 C33 C34 -35.1(4) . . . . ?
C39 P1 C33 C34 82.8(4) . . . . ?
C38 C37 C36 C35 0.4(7) . . . . ?
C34 C33 C38 C37 -0.3(6) . . . . ?
P1 C33 C38 C37 177.0(3) . . . . ?
C36 C37 C38 C33 -0.2(6) . . . . ?
C14 N5 C16 C17 -178.7(4) . . . . ?
U1 N5 C16 C17 2.1(6) . . . . ?
C20 C19 C18 C17 1.4(6) . . . . ?
C8 C7 C6 C5 1.5(8) . . . . ?
N5 C16 C17 C18 -177.9(4) . . . . ?
N5 C16 C17 C22 4.8(6) . . . . ?
C19 C18 C17 C16 177.7(4) . . . . ?
C19 C18 C17 C22 -4.8(6) . . . . ?
O4 C22 C17 C16 3.7(6) . . . . ?
C21 C22 C17 C16 -177.8(4) . . . . ?
O4 C22 C17 C18 -173.7(3) . . . . ?
C21 C22 C17 C18 4.9(5) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C37 C36 C35 C34 -0.2(7) . . . . ?
C30 C31 C32 C27 1.1(6) . . . . ?
C28 C27 C32 C31 -1.6(5) . . . . ?
P1 C27 C32 C31 -178.4(3) . . . . ?
C11 N2 C12 C14 177.5(4) . . . . ?
U1 N2 C12 C14 -7.6(5) . . . . ?
C11 N2 C12 C13 -7.7(5) . . . . ?
U1 N2 C12 C13 167.3(3) . . . . ?
N3 C13 C12 C14 105(5) . . . . ?
N3 C13 C12 N2 -70(5) . . . . ?
N2 C12 C14 N5 3.7(6) . . . . ?
C13 C12 C14 N5 -171.3(4) . . . . ?
N2 C12 C14 C15 -176.7(3) . . . . ?
C13 C12 C14 C15 8.3(5) . . . . ?
C16 N5 C14 C12 -177.0(4) . . . . ?
U1 N5 C14 C12 2.3(5) . . . . ?
C16 N5 C14 C15 3.5(5) . . . . ?
U1 N5 C14 C15 -177.2(3) . . . . ?
N4 C15 C14 C12 159(18) . . . . ?
N4 C15 C14 N5 -21(18) . . . . ?
O5 P1 C39 C40 -176.5(3) . . . . ?
C27 P1 C39 C40 59.7(4) . . . . ?
C33 P1 C39 C40 -55.7(4) . . . . ?
O5 P1 C39 C44 0.6(3) . . . . ?
C27 P1 C39 C44 -123.2(3) . . . . ?
C33 P1 C39 C44 121.5(3) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C32 C31 C30 C29 -0.3(6) . . . . ?
C42 C41 C40 C39 -1.7(6) . . . . ?
C44 C39 C40 C41 1.6(6) . . . . ?
P1 C39 C40 C41 178.7(3) . . . . ?
U1 O3 C9 C10 158.9(5) . . . . ?
U1 O3 C9 C8 -21.5(9) . . . . ?
C11 C8 C9 O3 3.1(7) . . . . ?
C7 C8 C9 O3 -178.4(4) . . . . ?
C11 C8 C9 C10 -177.2(4) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C40 C39 C44 C43 -0.6(6) . . . . ?
P1 C39 C44 C43 -177.8(3) . . . . ?
C20 N6 C25 C26 -75.1(5) . . . . ?
C23 N6 C25 C26 92.6(4) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C4B N1 C5 C10 21.6(9) . . . . ?
C4A N1 C5 C10 -12.7(9) . . . . ?
C2 N1 C5 C10 -175.1(5) . . . . ?
C4B N1 C5 C6 -158.9(7) . . . . ?
C4A N1 C5 C6 166.7(6) . . . . ?
C2 N1 C5 C6 4.4(8) . . . . ?
C7 C6 C5 N1 179.1(5) . . . . ?
C7 C6 C5 C10 -1.4(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C39 C44 C43 C42 -0.4(6) . . . . ?
O3 C9 C10 C5 178.4(5) . . . . ?
C8 C9 C10 C5 -1.3(7) . . . . ?
N1 C5 C10 C9 -179.2(5) . . . . ?
C6 C5 C10 C9 1.3(7) . . . . ?
C5 N1 C2 C1 -81.4(7) . . . . ?
C4B N1 C2 C1 82.4(8) . . . . ?
C4A N1 C2 C1 115.5(7) . . . . ?
C5 N1 C4A C3A 86.2(9) . . . . ?
C4B N1 C4A C3A -12.3(10) . . . . ?
C2 N1 C4A C3A -110.6(8) . . . . ?
C5 N1 C4B C3B -95.3(9) . . . . ?
C4A N1 C4B C3B 3.9(11) . . . . ?
C2 N1 C4B C3B 100.7(8) . . . . ?
