#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015418.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_7015418
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            'C31 H33 N7 O4 U'
_chemical_formula_weight         805.67
_chemical_name_systematic        '[UO2(salmnt(Et2N)2)(py)]'
_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             2009-01-09T17:35:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.483(5)
_cell_angle_beta                 91.195(5)
_cell_angle_gamma                105.695(5)
_cell_formula_units_Z            2
_cell_length_a                   10.002(5)
_cell_length_b                   13.122(5)
_cell_length_c                   13.456(5)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.51
_cell_volume                     1567.8(11)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.769950
_exptl_absorpt_correction_T_min  0.293980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.08
_refine_diff_density_min         -3.792
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0586
_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)+(0.0986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                4890
_reflns_number_total             5632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01580f.txt
_cod_data_source_block           bcas030p_1
_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               7015418
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 0.99293(4) 0.71953(3) 0.69334(3) 0.01386(14) Uani 1 1 d . . .
N2 N 0.9178(9) 0.6014(7) 0.4880(6) 0.0188(14) Uani 1 1 d U . .
N7 N 0.9573(8) 0.7447(8) 0.8914(7) 0.0209(19) Uani 1 1 d . . .
C21 C 1.3379(10) 1.0315(8) 0.9025(8) 0.018(2) Uani 1 1 d . . .
H21 H 1.2879 1.0442 0.9611 0.022 Uiso 1 1 calc R . .
O3 O 0.8432(7) 0.5462(5) 0.6699(5) 0.0185(15) Uani 1 1 d . . .
C14 C 1.1078(10) 0.7332(9) 0.4580(8) 0.018(2) Uani 1 1 d . . .
C12 C 0.9914(11) 0.6435(8) 0.4207(8) 0.0195(14) Uani 1 1 d U . .
C27 C 0.9230(11) 0.6520(8) 0.9176(8) 0.021(2) Uani 1 1 d . . .
H27 H 0.9024 0.5795 0.8628 0.025 Uiso 1 1 calc R . .
O4 O 1.1324(7) 0.9017(5) 0.7892(5) 0.0170(12) Uani 1 1 d U . .
C4 C 0.4311(11) 0.2699(10) 0.7396(8) 0.025(2) Uani 1 1 d . . .
H4A H 0.5281 0.2713 0.7487 0.03 Uiso 1 1 calc R . .
H4B H 0.373 0.1982 0.7408 0.03 Uiso 1 1 calc R . .
C11 C 0.7889(10) 0.5201(9) 0.4477(8) 0.0188(19) Uani 1 1 d U . .
H11 H 0.7592 0.4999 0.3753 0.023 Uiso 1 1 calc R . .
C17 C 1.3423(10) 0.9304(9) 0.7087(8) 0.019(2) Uani 1 1 d . . .
C16 C 1.2793(11) 0.8583(8) 0.6025(8) 0.019(2) Uani 1 1 d . . .
H16 H 1.3361 0.8595 0.5488 0.023 Uiso 1 1 calc R . .
C25 C 1.6936(11) 1.2426(9) 1.0310(8) 0.025(2) Uani 1 1 d . . .
H25A H 1.7515 1.1954 0.9949 0.03 Uiso 1 1 calc R . .
H25B H 1.7293 1.2777 1.1072 0.03 Uiso 1 1 calc R . .
O1 O 0.8532(7) 0.7746(6) 0.6800(5) 0.0220(16) Uani 1 1 d . . .
C8 C 0.6972(10) 0.4640(8) 0.5005(8) 0.016(2) Uani 1 1 d . . .
O2 O 1.1335(7) 0.6685(6) 0.7114(5) 0.0183(15) Uani 1 1 d . . .
C3 C 0.4078(12) 0.3697(10) 0.8348(9) 0.029(3) Uani 1 1 d . . .
H3A H 0.432 0.363 0.901 0.044 Uiso 1 1 calc R . .
H3B H 0.3111 0.3673 0.828 0.044 Uiso 1 1 calc R . .
H3C H 0.4657 0.4412 0.8347 0.044 Uiso 1 1 calc R . .
C9 C 0.5665(10) 0.3846(9) 0.4404(8) 0.020(2) Uani 1 1 d . . .
H9 H 0.5472 0.3745 0.3689 0.024 Uiso 1 1 calc R . .
C26 C 1.7087(11) 1.3374(10) 0.9881(9) 0.029(3) Uani 1 1 d . . .
H26A H 1.8055 1.3817 0.9999 0.043 Uiso 1 1 calc R . .
H26B H 1.6545 1.3865 1.0251 0.043 Uiso 1 1 calc R . .
H26C H 1.6756 1.3037 0.9123 0.043 Uiso 1 1 calc R . .
C20 C 1.4809(11) 1.0932(8) 0.9192(8) 0.019(2) Uani 1 1 d . . .
C28 C 0.9172(12) 0.6608(10) 1.0237(8) 0.028(2) Uani 1 1 d . . .
H28 H 0.8973 0.5955 1.0397 0.034 Uiso 1 1 calc R . .
C1 C 0.2327(13) 0.0861(10) 0.5125(10) 0.036(3) Uani 1 1 d . . .
H1A H 0.137 0.0507 0.479 0.055 Uiso 1 1 calc R . .
H1B H 0.2533 0.0486 0.5576 0.055 Uiso 1 1 calc R . .
H1C H 0.2938 0.0793 0.4579 0.055 Uiso 1 1 calc R . .
C31 C 0.9809(11) 0.8481(9) 0.9706(7) 0.022(2) Uani 1 1 d . . .
H31 H 1.0027 0.9123 0.9529 0.026 Uiso 1 1 calc R . .
C2 C 0.2545(10) 0.2111(9) 0.5799(9) 0.022(2) Uani 1 1 d . . .
H2A H 0.2303 0.2476 0.5341 0.026 Uiso 1 1 calc R . .
H2B H 0.1913 0.2171 0.634 0.026 Uiso 1 1 calc R . .
C24 C 1.4105(11) 1.2830(10) 1.1369(9) 0.029(3) Uani 1 1 d . . .
H24A H 1.366 1.2922 1.2009 0.044 Uiso 1 1 calc R . .
H24B H 1.3416 1.2631 1.0768 0.044 Uiso 1 1 calc R . .
H24C H 1.4805 1.3536 1.1467 0.044 Uiso 1 1 calc R . .
C23 C 1.4790(12) 1.1882(9) 1.1155(9) 0.026(2) Uani 1 1 d . . .
H23A H 1.5473 1.2082 1.177 0.031 Uiso 1 1 calc R . .
H23B H 1.4082 1.1177 1.1077 0.031 Uiso 1 1 calc R . .
N5 N 1.1508(8) 0.7900(6) 0.5698(6) 0.0156(17) Uani 1 1 d . . .
C22 C 1.2680(10) 0.9524(8) 0.8023(7) 0.0167(12) Uani 1 1 d U . .
N1 N 0.3987(9) 0.2731(7) 0.6338(7) 0.0215(19) Uani 1 1 d . . .
N6 N 1.5498(9) 1.1681(8) 1.0170(7) 0.0222(19) Uani 1 1 d . . .
C19 C 1.5549(11) 1.0701(9) 0.8252(8) 0.022(2) Uani 1 1 d . . .
H19 H 1.6498 1.1085 0.8327 0.027 Uiso 1 1 calc R . .
C15 C 1.1837(11) 0.7765(8) 0.3844(8) 0.020(2) Uani 1 1 d . . .
N4 N 1.2388(10) 0.8130(8) 0.3235(7) 0.032(2) Uani 1 1 d . . .
C18 C 1.4876(10) 0.9938(9) 0.7271(8) 0.021(2) Uani 1 1 d . . .
H18 H 1.5382 0.982 0.6689 0.025 Uiso 1 1 calc R . .
C29 C 0.9415(12) 0.7690(9) 1.1056(8) 0.025(2) Uani 1 1 d . . .
H29 H 0.9358 0.7766 1.1768 0.031 Uiso 1 1 calc R . .
C10 C 0.4689(11) 0.3229(8) 0.4826(8) 0.020(2) Uani 1 1 d . . .
H10 H 0.385 0.2735 0.4403 0.024 Uiso 1 1 calc R . .
N3 N 0.9081(10) 0.5532(8) 0.2123(7) 0.026(2) Uani 1 1 d . . .
C7 C 0.7235(10) 0.4749(8) 0.6099(8) 0.017(2) Uani 1 1 d . . .
C5 C 0.4948(10) 0.3335(9) 0.5910(8) 0.020(2) Uani 1 1 d . . .
C6 C 0.6248(11) 0.4103(9) 0.6520(8) 0.023(2) Uani 1 1 d . . .
H6 H 0.6445 0.4177 0.7226 0.028 Uiso 1 1 calc R . .
C13 C 0.9447(11) 0.5917(9) 0.3042(9) 0.022(2) Uani 1 1 d . . .
C30 C 0.9742(12) 0.8644(10) 1.0799(9) 0.031(3) Uani 1 1 d . . .
H30 H 0.9913 0.9376 1.133 0.037 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'
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 177.9(3) . . ?
O2 U1 O3 88.9(3) . . ?
O1 U1 O3 92.0(3) . . ?
O2 U1 O4 88.9(3) . . ?
O1 U1 O4 89.5(3) . . ?
O3 U1 O4 155.9(2) . . ?
O2 U1 N5 81.3(3) . . ?
O1 U1 N5 99.4(3) . . ?
O3 U1 N5 132.5(2) . . ?
O4 U1 N5 70.8(2) . . ?
O2 U1 N2 98.7(3) . . ?
O1 U1 N2 83.4(3) . . ?
O3 U1 N2 71.6(2) . . ?
O4 U1 N2 132.5(2) . . ?
N5 U1 N2 64.3(3) . . ?
O2 U1 N7 86.4(3) . . ?
O1 U1 N7 91.9(3) . . ?
O3 U1 N7 78.3(3) . . ?
O4 U1 N7 77.6(3) . . ?
N5 U1 N7 146.1(3) . . ?
N2 U1 N7 149.3(3) . . ?
C12 N2 C11 118.9(8) . . ?
C12 N2 U1 116.8(6) . . ?
C11 N2 U1 121.9(6) . . ?
C31 N7 C27 118.0(9) . . ?
C31 N7 U1 122.1(7) . . ?
C27 N7 U1 119.7(7) . . ?
C22 C21 C20 122.8(9) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C7 O3 U1 138.4(6) . . ?
C12 C14 N5 119.7(9) . . ?
C12 C14 C15 120.2(9) . . ?
N5 C14 C15 120.0(9) . . ?
C14 C12 N2 121.4(9) . . ?
C14 C12 C13 118.1(9) . . ?
N2 C12 C13 120.5(9) . . ?
N7 C27 C28 122.4(10) . . ?
N7 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C22 O4 U1 133.8(6) . . ?
N1 C4 C3 113.8(9) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N2 C11 C8 128.9(9) . . ?
N2 C11 H11 115.5 . . ?
C8 C11 H11 115.5 . . ?
C16 C17 C18 119.0(9) . . ?
C16 C17 C22 124.7(9) . . ?
C18 C17 C22 116.2(9) . . ?
N5 C16 C17 128.1(9) . . ?
N5 C16 H16 115.9 . . ?
C17 C16 H16 115.9 . . ?
N6 C25 C26 114.7(8) . . ?
N6 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N6 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C11 C8 C9 117.8(9) . . ?
C11 C8 C7 125.9(9) . . ?
C9 C8 C7 116.3(8) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C9 C8 123.3(9) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
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 . . ?
N6 C20 C21 122.9(9) . . ?
N6 C20 C19 120.4(9) . . ?
C21 C20 C19 116.6(9) . . ?
C29 C28 C27 119.0(10) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
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 . . ?
N7 C31 C30 123.1(10) . . ?
N7 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N1 C2 C1 113.5(9) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
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 . . ?
N6 C23 C24 112.8(9) . . ?
N6 C23 H23A 109 . . ?
C24 C23 H23A 109 . . ?
N6 C23 H23B 109 . . ?
C24 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
C16 N5 C14 117.8(8) . . ?
C16 N5 U1 123.5(6) . . ?
C14 N5 U1 117.2(6) . . ?
O4 C22 C21 120.7(8) . . ?
O4 C22 C17 119.0(8) . . ?
C21 C22 C17 120.2(9) . . ?
C5 N1 C2 122.2(9) . . ?
C5 N1 C4 121.7(9) . . ?
C2 N1 C4 116.1(8) . . ?
C20 N6 C25 122.2(8) . . ?
C20 N6 C23 121.6(9) . . ?
C25 N6 C23 115.9(9) . . ?
C18 C19 C20 120.9(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N4 C15 C14 176.3(11) . . ?
C19 C18 C17 123.2(9) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C30 C29 C28 119.2(10) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C9 C10 C5 120.5(9) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
O3 C7 C6 120.4(9) . . ?
O3 C7 C8 119.4(8) . . ?
C6 C7 C8 120.2(9) . . ?
N1 C5 C6 121.6(9) . . ?
N1 C5 C10 121.0(9) . . ?
C6 C5 C10 117.4(9) . . ?
C7 C6 C5 122.3(9) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N3 C13 C12 178.4(11) . . ?
C29 C30 C31 118.1(10) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
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 1.760(7) . ?
U1 O1 1.772(7) . ?
U1 O3 2.264(6) . ?
U1 O4 2.277(6) . ?
U1 N5 2.560(8) . ?
U1 N2 2.598(8) . ?
U1 N7 2.607(8) . ?
N2 C12 1.357(13) . ?
N2 C11 1.377(13) . ?
N7 C31 1.338(13) . ?
N7 C27 1.346(13) . ?
C21 C22 1.388(14) . ?
C21 C20 1.407(14) . ?
C21 H21 0.93 . ?
O3 C7 1.328(12) . ?
C14 C12 1.340(15) . ?
C14 N5 1.408(13) . ?
C14 C15 1.446(13) . ?
C12 C13 1.467(14) . ?
C27 C28 1.394(14) . ?
C27 H27 0.93 . ?
O4 C22 1.315(12) . ?
C4 N1 1.471(13) . ?
C4 C3 1.535(15) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C11 C8 1.391(13) . ?
C11 H11 0.93 . ?
C17 C16 1.408(14) . ?
C17 C18 1.430(14) . ?
C17 C22 1.453(13) . ?
C16 N5 1.310(13) . ?
C16 H16 0.93 . ?
C25 N6 1.467(14) . ?
C25 C26 1.529(15) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C8 C9 1.432(14) . ?
C8 C7 1.437(13) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C9 C10 1.365(14) . ?
C9 H9 0.93 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C20 N6 1.349(13) . ?
C20 C19 1.456(14) . ?
C28 C29 1.395(15) . ?
C28 H28 0.93 . ?
C1 C2 1.506(15) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C31 C30 1.412(14) . ?
C31 H31 0.93 . ?
C2 N1 1.469(13) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C24 C23 1.519(14) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C23 N6 1.487(13) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
N1 C5 1.353(12) . ?
C19 C18 1.352(15) . ?
C19 H19 0.93 . ?
C15 N4 1.170(13) . ?
C18 H18 0.93 . ?
C29 C30 1.377(15) . ?
C29 H29 0.93 . ?
C10 C5 1.424(14) . ?
C10 H10 0.93 . ?
N3 C13 1.159(13) . ?
C7 C6 1.391(14) . ?
C5 C6 1.421(14) . ?
C6 H6 0.93 . ?
C30 H30 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 N2 C12 -82.3(7) . . . . ?
O1 U1 N2 C12 97.4(7) . . . . ?
O3 U1 N2 C12 -168.2(8) . . . . ?
O4 U1 N2 C12 14.2(8) . . . . ?
N5 U1 N2 C12 -6.4(7) . . . . ?
N7 U1 N2 C12 180.0(6) . . . . ?
O2 U1 N2 C11 115.6(7) . . . . ?
O1 U1 N2 C11 -64.7(7) . . . . ?
O3 U1 N2 C11 29.7(7) . . . . ?
O4 U1 N2 C11 -147.9(6) . . . . ?
N5 U1 N2 C11 -168.5(8) . . . . ?
N7 U1 N2 C11 17.8(10) . . . . ?
O2 U1 N7 C31 112.5(8) . . . . ?
O1 U1 N7 C31 -66.2(8) . . . . ?
O3 U1 N7 C31 -157.9(8) . . . . ?
O4 U1 N7 C31 22.9(8) . . . . ?
N5 U1 N7 C31 43.9(10) . . . . ?
N2 U1 N7 C31 -146.4(7) . . . . ?
O2 U1 N7 C27 -63.1(7) . . . . ?
O1 U1 N7 C27 118.2(7) . . . . ?
O3 U1 N7 C27 26.5(7) . . . . ?
O4 U1 N7 C27 -152.7(8) . . . . ?
N5 U1 N7 C27 -131.7(7) . . . . ?
N2 U1 N7 C27 38.0(10) . . . . ?
O2 U1 O3 C7 -142.6(9) . . . . ?
O1 U1 O3 C7 39.3(9) . . . . ?
O4 U1 O3 C7 132.6(9) . . . . ?
N5 U1 O3 C7 -65.4(10) . . . . ?
N2 U1 O3 C7 -43.0(9) . . . . ?
N7 U1 O3 C7 130.8(9) . . . . ?
N5 C14 C12 N2 -3.9(15) . . . . ?
C15 C14 C12 N2 -179.8(9) . . . . ?
N5 C14 C12 C13 175.8(9) . . . . ?
C15 C14 C12 C13 0.0(15) . . . . ?
C11 N2 C12 C14 170.9(9) . . . . ?
U1 N2 C12 C14 8.2(13) . . . . ?
C11 N2 C12 C13 -8.9(14) . . . . ?
U1 N2 C12 C13 -171.5(7) . . . . ?
C31 N7 C27 C28 -2.8(15) . . . . ?
U1 N7 C27 C28 173.0(8) . . . . ?
O2 U1 O4 C22 30.7(8) . . . . ?
O1 U1 O4 C22 -150.6(8) . . . . ?
O3 U1 O4 C22 115.5(9) . . . . ?
N5 U1 O4 C22 -50.5(8) . . . . ?
N2 U1 O4 C22 -70.1(9) . . . . ?
N7 U1 O4 C22 117.3(8) . . . . ?
C12 N2 C11 C8 178.7(10) . . . . ?
U1 N2 C11 C8 -19.5(14) . . . . ?
C18 C17 C16 N5 176.6(9) . . . . ?
C22 C17 C16 N5 -8.2(16) . . . . ?
N2 C11 C8 C9 178.3(9) . . . . ?
N2 C11 C8 C7 -4.3(16) . . . . ?
C11 C8 C9 C10 178.9(9) . . . . ?
C7 C8 C9 C10 1.2(14) . . . . ?
C22 C21 C20 N6 -178.4(9) . . . . ?
C22 C21 C20 C19 -0.2(14) . . . . ?
N7 C27 C28 C29 3.0(17) . . . . ?
C27 N7 C31 C30 1.3(16) . . . . ?
U1 N7 C31 C30 -174.3(8) . . . . ?
C17 C16 N5 C14 174.7(9) . . . . ?
C17 C16 N5 U1 -19.3(14) . . . . ?
C12 C14 N5 C16 164.3(9) . . . . ?
C15 C14 N5 C16 -19.8(13) . . . . ?
C12 C14 N5 U1 -2.5(12) . . . . ?
C15 C14 N5 U1 173.3(7) . . . . ?
O2 U1 N5 C16 -57.5(7) . . . . ?
O1 U1 N5 C16 120.6(8) . . . . ?
O3 U1 N5 C16 -137.9(7) . . . . ?
O4 U1 N5 C16 34.4(7) . . . . ?
N2 U1 N5 C16 -161.6(8) . . . . ?
N7 U1 N5 C16 12.6(10) . . . . ?
O2 U1 N5 C14 108.6(7) . . . . ?
O1 U1 N5 C14 -73.4(7) . . . . ?
O3 U1 N5 C14 28.2(8) . . . . ?
O4 U1 N5 C14 -159.5(7) . . . . ?
N2 U1 N5 C14 4.5(6) . . . . ?
N7 U1 N5 C14 178.7(6) . . . . ?
U1 O4 C22 C21 -140.1(8) . . . . ?
U1 O4 C22 C17 44.0(13) . . . . ?
C20 C21 C22 O4 -176.0(9) . . . . ?
C20 C21 C22 C17 -0.2(15) . . . . ?
C16 C17 C22 O4 0.7(15) . . . . ?
C18 C17 C22 O4 176.1(9) . . . . ?
C16 C17 C22 C21 -175.2(9) . . . . ?
C18 C17 C22 C21 0.1(14) . . . . ?
C1 C2 N1 C5 95.4(12) . . . . ?
C1 C2 N1 C4 -87.2(12) . . . . ?
C3 C4 N1 C5 86.4(12) . . . . ?
C3 C4 N1 C2 -91.1(11) . . . . ?
C21 C20 N6 C25 -171.9(9) . . . . ?
C19 C20 N6 C25 10.0(14) . . . . ?
C21 C20 N6 C23 1.8(15) . . . . ?
C19 C20 N6 C23 -176.4(9) . . . . ?
C26 C25 N6 C20 69.6(13) . . . . ?
C26 C25 N6 C23 -104.4(10) . . . . ?
C24 C23 N6 C20 -89.2(12) . . . . ?
C24 C23 N6 C25 84.9(11) . . . . ?
N6 C20 C19 C18 178.9(10) . . . . ?
C21 C20 C19 C18 0.6(15) . . . . ?
C12 C14 C15 N4 63(17) . . . . ?
N5 C14 C15 N4 -113(17) . . . . ?
C20 C19 C18 C17 -0.7(16) . . . . ?
C16 C17 C18 C19 175.9(10) . . . . ?
C22 C17 C18 C19 0.3(15) . . . . ?
C27 C28 C29 C30 -1.6(17) . . . . ?
C8 C9 C10 C5 -1.3(15) . . . . ?
U1 O3 C7 C6 -144.5(8) . . . . ?
U1 O3 C7 C8 36.1(14) . . . . ?
C11 C8 C7 O3 1.9(15) . . . . ?
C9 C8 C7 O3 179.4(8) . . . . ?
C11 C8 C7 C6 -177.5(9) . . . . ?
C9 C8 C7 C6 0.0(14) . . . . ?
C2 N1 C5 C6 167.9(9) . . . . ?
C4 N1 C5 C6 -9.4(15) . . . . ?
C2 N1 C5 C10 -11.7(15) . . . . ?
C4 N1 C5 C10 171.0(9) . . . . ?
C9 C10 C5 N1 179.8(9) . . . . ?
C9 C10 C5 C6 0.1(15) . . . . ?
O3 C7 C6 C5 179.5(9) . . . . ?
C8 C7 C6 C5 -1.1(15) . . . . ?
N1 C5 C6 C7 -178.6(9) . . . . ?
C10 C5 C6 C7 1.0(15) . . . . ?
C14 C12 C13 N3 -5E1(4) . . . . ?
N2 C12 C13 N3 13E1(4) . . . . ?
C28 C29 C30 C31 0.3(17) . . . . ?
N7 C31 C30 C29 -0.1(17) . . . . ?
