#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015416.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_7015416
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            'C30 H40 N6 O6 U'
_chemical_formula_weight         818.71
_chemical_name_systematic
;
[UO2(salmnt(Et2N)2)(H2O)].(CH3CH2)2O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-08-11T13:48:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.496(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.599(5)
_cell_length_b                   11.889(5)
_cell_length_c                   20.758(5)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.32
_cell_volume                     3200.9(19)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25120
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.6640
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+5.7998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                5173
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01580f.txt
_cod_data_source_block           bcas072a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7015416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.307102(15) 0.552351(16) 0.526959(11) 0.01751(7) Uani 1 1 d . . .
O1 O 0.3641(3) 0.4272(3) 0.56897(19) 0.0210(9) Uani 1 1 d . . .
O2 O 0.2557(3) 0.6799(3) 0.48552(19) 0.0231(9) Uani 1 1 d . . .
O3 O 0.1694(3) 0.4616(3) 0.46098(19) 0.0222(9) Uani 1 1 d . . .
O4 O 0.4697(3) 0.6244(3) 0.5587(2) 0.0209(9) Uani 1 1 d . . .
O5 O 0.3690(3) 0.5058(3) 0.4321(2) 0.0234(9) Uani 1 1 d . . .
N1 N -0.0518(4) 0.1630(4) 0.3533(2) 0.0295(12) Uani 1 1 d . . .
N2 N 0.1779(3) 0.5144(4) 0.5946(2) 0.0187(10) Uani 1 1 d . . .
N3 N 0.1040(4) 0.5180(4) 0.7433(2) 0.0270(12) Uani 1 1 d . . .
N4 N 0.3102(4) 0.7574(4) 0.7878(3) 0.0328(13) Uani 1 1 d . . .
N5 N 0.3352(3) 0.6746(4) 0.6324(2) 0.0176(10) Uani 1 1 d . . .
N6 N 0.6755(3) 0.9215(4) 0.5159(2) 0.0212(11) Uani 1 1 d . . .
C1 C -0.0908(5) -0.0274(5) 0.3890(3) 0.0306(15) Uani 1 1 d . . .
H1A H -0.1469 -0.0782 0.386 0.046 Uiso 1 1 calc R A .
H1B H -0.057 -0.0098 0.4356 0.046 Uiso 1 1 calc R . .
H1C H -0.0424 -0.0619 0.3697 0.046 Uiso 1 1 calc R . .
C2 C -0.1317(4) 0.0789(5) 0.3511(3) 0.0269(14) Uani 1 1 d . A .
H2A H -0.1666 0.0601 0.3044 0.032 Uiso 1 1 calc R . .
H2B H -0.1822 0.1118 0.37 0.032 Uiso 1 1 calc R . .
C3 C -0.0318(11) 0.1995(11) 0.2447(6) 0.076(3) Uani 0.726(13) 1 d PDU A 1
H3A H 0.0128 0.182 0.218 0.114 Uiso 0.726(13) 1 calc PR A 1
H3B H -0.0336 0.2794 0.2507 0.114 Uiso 0.726(13) 1 calc PR A 1
H3C H -0.1001 0.1726 0.2222 0.114 Uiso 0.726(13) 1 calc PR A 1
C3B C 0.054(3) 0.100(3) 0.2706(17) 0.073(5) Uani 0.274(13) 1 d PDU A 2
H3B1 H 0.0187 0.0315 0.2524 0.109 Uiso 0.274(13) 1 calc PR A 2
H3B2 H 0.1211 0.0822 0.3002 0.109 Uiso 0.274(13) 1 calc PR A 2
H3B3 H 0.0601 0.1467 0.2344 0.109 Uiso 0.274(13) 1 calc PR A 2
C4 C 0.0028(8) 0.1512(8) 0.3034(4) 0.068(2) Uani 0.726(13) 1 d PDU A 1
H4A H 0.0725 0.1783 0.324 0.081 Uiso 0.726(13) 1 calc PR A 1
H4B H 0.0079 0.0713 0.2954 0.081 Uiso 0.726(13) 1 calc PR A 1
C4B C 0.0028(8) 0.1512(8) 0.3034(4) 0.068(2) Uani 0.274(13) 1 d PD A 2
H4C H -0.051 0.1803 0.265 0.081 Uiso 0.274(13) 1 calc PR A 2
H4D H 0.0491 0.2146 0.3178 0.081 Uiso 0.274(13) 1 calc PR A 2
C5 C -0.0144(4) 0.2328(5) 0.4067(3) 0.0208(12) Uani 1 1 d . A .
C6 C -0.0515(4) 0.2268(5) 0.4641(3) 0.0217(12) Uani 1 1 d . . .
H6 H -0.1034 0.176 0.4643 0.026 Uiso 1 1 calc R A .
C7 C -0.0115(4) 0.2949(5) 0.5184(3) 0.0220(12) Uani 1 1 d . A .
H7 H -0.0374 0.2893 0.555 0.026 Uiso 1 1 calc R . .
C8 C 0.0676(4) 0.3735(4) 0.5216(3) 0.0174(11) Uani 1 1 d . . .
C9 C 0.1014(4) 0.3852(5) 0.4632(3) 0.0184(12) Uani 1 1 d . A .
C10 C 0.0609(4) 0.3145(4) 0.4077(3) 0.0190(12) Uani 1 1 d . . .
H10 H 0.0845 0.3217 0.3703 0.023 Uiso 1 1 calc R A .
C11 C 0.1039(4) 0.4386(5) 0.5806(3) 0.0187(11) Uani 1 1 d . A .
H11 H 0.0718 0.4267 0.6137 0.022 Uiso 1 1 calc R . .
C12 C 0.2001(4) 0.5696(4) 0.6570(3) 0.0182(12) Uani 1 1 d . . .
C13 C 0.1453(4) 0.5422(5) 0.7050(3) 0.0210(12) Uani 1 1 d . . .
C14 C 0.2750(4) 0.6495(5) 0.6742(3) 0.0199(12) Uani 1 1 d . . .
C15 C 0.2937(4) 0.7081(5) 0.7378(3) 0.0228(13) Uani 1 1 d . . .
C16 C 0.3917(4) 0.7685(4) 0.6445(3) 0.0179(11) Uani 1 1 d . . .
H16 H 0.3847 0.8152 0.6787 0.022 Uiso 1 1 calc R . .
C17 C 0.4611(4) 0.8030(5) 0.6098(3) 0.0203(12) Uani 1 1 d . . .
C18 C 0.4996(4) 0.9138(4) 0.6191(3) 0.0195(12) Uani 1 1 d . . .
H18 H 0.4776 0.9612 0.6477 0.023 Uiso 1 1 calc R . .
C19 C 0.5674(4) 0.9549(5) 0.5885(3) 0.0222(12) Uani 1 1 d . . .
H19 H 0.5892 1.0293 0.5955 0.027 Uiso 1 1 calc R . .
C20 C 0.6052(4) 0.8843(5) 0.5456(3) 0.0194(12) Uani 1 1 d . . .
C21 C 0.5682(4) 0.7730(5) 0.5365(3) 0.0208(12) Uani 1 1 d . . .
H21 H 0.5921 0.7253 0.5089 0.025 Uiso 1 1 calc R . .
C22 C 0.4985(4) 0.7321(5) 0.5665(3) 0.0188(12) Uani 1 1 d . . .
C23 C 0.7259(4) 0.8444(5) 0.4806(3) 0.0244(13) Uani 1 1 d . . .
H23A H 0.7302 0.7704 0.5009 0.029 Uiso 1 1 calc R . .
H23B H 0.7956 0.8704 0.4864 0.029 Uiso 1 1 calc R . .
C24 C 0.6690(5) 0.8353(5) 0.4055(3) 0.0304(14) Uani 1 1 d . . .
H24A H 0.7047 0.7838 0.3849 0.046 Uiso 1 1 calc R . .
H24B H 0.666 0.908 0.3849 0.046 Uiso 1 1 calc R . .
H24C H 0.6002 0.8084 0.3995 0.046 Uiso 1 1 calc R . .
C35 C 0.7092(4) 1.0386(5) 0.5201(3) 0.0262(13) Uani 1 1 d . . .
H35A H 0.6531 1.0868 0.5228 0.031 Uiso 1 1 calc R . .
H35B H 0.7261 1.058 0.4793 0.031 Uiso 1 1 calc R . .
C36 C 0.8031(5) 1.0604(5) 0.5812(3) 0.0353(15) Uani 1 1 d . . .
H36A H 0.8221 1.1383 0.5822 0.053 Uiso 1 1 calc R . .
H36B H 0.8596 1.0145 0.5781 0.053 Uiso 1 1 calc R . .
H36C H 0.7866 1.042 0.6218 0.053 Uiso 1 1 calc R . .
C1S C 0.3879(12) 0.4294(15) 0.2809(9) 0.058(5) Uani 0.5 1 d PD B 1
H1S1 H 0.4362 0.4723 0.3154 0.087 Uiso 0.5 1 calc PR B 1
H1S2 H 0.4164 0.4149 0.2446 0.087 Uiso 0.5 1 calc PR B 1
H1S3 H 0.3741 0.3593 0.2995 0.087 Uiso 0.5 1 calc PR B 1
O1S O 0.2559(9) 0.5368(10) 0.3045(7) 0.062(2) Uani 0.5 1 d PDU B 1
C2S C 0.2895(13) 0.4944(17) 0.2546(7) 0.069(3) Uani 0.5 1 d PDU B 1
H2S1 H 0.3003 0.5557 0.2266 0.083 Uiso 0.5 1 calc PR B 1
H2S2 H 0.2368 0.4456 0.2264 0.083 Uiso 0.5 1 calc PR B 1
C3S C 0.1989(13) 0.6332(15) 0.2848(9) 0.070(2) Uani 0.5 1 d PDU B 1
H3S1 H 0.1678 0.6323 0.2362 0.084 Uiso 0.5 1 calc PR B 1
H3S2 H 0.2442 0.698 0.2961 0.084 Uiso 0.5 1 calc PR B 1
C4S C 0.1164(11) 0.6442(16) 0.3181(8) 0.059(3) Uani 0.5 1 d PDU B 1
H4S1 H 0.0627 0.5908 0.2987 0.088 Uiso 0.5 1 calc PR B 1
H4S2 H 0.0886 0.719 0.3113 0.088 Uiso 0.5 1 calc PR B 1
H4S3 H 0.1449 0.6299 0.3656 0.088 Uiso 0.5 1 calc PR B 1
O1T O 0.2375(15) 0.4213(19) 0.3171(9) 0.060(3) Uani 0.25 1 d PDU C 2
C1T C 0.369(2) 0.375(3) 0.2691(19) 0.061(5) Uani 0.25 1 d PDU C 2
H1S4 H 0.4185 0.4053 0.3084 0.092 Uiso 0.25 1 calc PR C 2
H1S5 H 0.3493 0.4319 0.2347 0.092 Uiso 0.25 1 calc PR C 2
H1S6 H 0.3982 0.3121 0.2525 0.092 Uiso 0.25 1 calc PR C 2
C2T C 0.2742(19) 0.337(2) 0.2875(13) 0.058(3) Uani 0.25 1 d PDU C 2
H2T1 H 0.2213 0.3127 0.2471 0.07 Uiso 0.25 1 calc PR C 2
H2T2 H 0.2921 0.2733 0.3181 0.07 Uiso 0.25 1 calc PR C 2
C3T C 0.165(2) 0.485(3) 0.2724(13) 0.060(3) Uani 0.25 1 d PDU C 2
H3T1 H 0.1041 0.4407 0.2525 0.072 Uiso 0.25 1 calc PR C 2
H3T2 H 0.192 0.5102 0.2364 0.072 Uiso 0.25 1 calc PR C 2
C4T C 0.137(3) 0.587(2) 0.3074(17) 0.060(3) Uani 0.25 1 d PDU C 2
H4T1 H 0.0909 0.5642 0.3319 0.089 Uiso 0.25 1 calc PR C 2
H4T2 H 0.1046 0.6422 0.2743 0.089 Uiso 0.25 1 calc PR C 2
H4T3 H 0.1987 0.6179 0.3381 0.089 Uiso 0.25 1 calc PR C 2
C2U C 0.1729(18) 0.536(2) 0.2825(18) 0.063(2) Uani 0.25 1 d PDU D 3
H2U1 H 0.1331 0.5757 0.2424 0.076 Uiso 0.25 1 calc PR D 3
H2U2 H 0.1377 0.5412 0.3167 0.076 Uiso 0.25 1 calc PR D 3
O1U O 0.2742(17) 0.5802(19) 0.3069(15) 0.066(2) Uani 0.25 1 d PDU D 3
C1U C 0.187(2) 0.414(2) 0.2662(14) 0.055(3) Uani 0.25 1 d PDU D 3
H1U1 H 0.1896 0.408 0.2205 0.083 Uiso 0.25 1 calc PR D 3
H1U2 H 0.1311 0.3699 0.2714 0.083 Uiso 0.25 1 calc PR D 3
H1U3 H 0.251 0.3862 0.2965 0.083 Uiso 0.25 1 calc PR D 3
C3U C 0.269(2) 0.694(2) 0.3167(18) 0.076(3) Uani 0.25 1 d PDU D 3
H3U1 H 0.2199 0.7086 0.3415 0.091 Uiso 0.25 1 calc PR D 3
H3U2 H 0.2442 0.7313 0.2733 0.091 Uiso 0.25 1 calc PR D 3
C4U C 0.373(3) 0.740(3) 0.356(2) 0.117(5) Uani 0.25 1 d PDU D 3
H4U1 H 0.4259 0.6971 0.3447 0.176 Uiso 0.25 1 calc PR D 3
H4U2 H 0.382 0.7343 0.4031 0.176 Uiso 0.25 1 calc PR D 3
H4U3 H 0.3777 0.8171 0.3435 0.176 Uiso 0.25 1 calc PRU D 3
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 177.46(17) . . ?
O2 U1 O3 88.85(16) . . ?
O1 U1 O3 93.34(16) . . ?
O2 U1 O4 91.47(15) . . ?
O1 U1 O4 86.01(15) . . ?
O3 U1 O4 156.97(13) . . ?
O2 U1 O5 89.09(15) . . ?
O1 U1 O5 90.03(15) . . ?
O3 U1 O5 79.85(13) . . ?
O4 U1 O5 77.12(13) . . ?
O2 U1 N5 82.26(16) . . ?
O1 U1 N5 97.15(16) . . ?
O3 U1 N5 132.82(13) . . ?
O4 U1 N5 69.92(13) . . ?
O5 U1 N5 145.59(13) . . ?
O2 U1 N2 100.24(15) . . ?
O1 U1 N2 81.72(16) . . ?
O3 U1 N2 70.68(14) . . ?
O4 U1 N2 131.69(14) . . ?
O5 U1 N2 148.76(14) . . ?
N5 U1 N2 65.63(14) . . ?
C9 O3 U1 141.7(3) . . ?
C22 O4 U1 128.3(3) . . ?
C5 N1 C4 119.8(5) . . ?
C5 N1 C2 122.2(5) . . ?
C4 N1 C2 116.5(5) . . ?
C11 N2 C12 117.6(5) . . ?
C11 N2 U1 126.6(4) . . ?
C12 N2 U1 115.1(3) . . ?
C16 N5 C14 118.4(5) . . ?
C16 N5 U1 124.3(3) . . ?
C14 N5 U1 116.6(3) . . ?
C20 N6 C35 122.4(5) . . ?
C20 N6 C23 121.4(5) . . ?
C35 N6 C23 116.1(4) . . ?
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 C2 C1 113.8(5) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
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 . . ?
H3B1 C3B H3B2 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C3 C4 N1 120.5(11) . . ?
C3 C4 H4A 107.2 . . ?
N1 C4 H4A 107.2 . . ?
C3 C4 H4B 107.2 . . ?
N1 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
N1 C5 C10 121.8(5) . . ?
N1 C5 C6 120.8(5) . . ?
C10 C5 C6 117.4(5) . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 122.8(5) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C11 C8 C7 118.0(5) . . ?
C11 C8 C9 124.6(5) . . ?
C7 C8 C9 117.4(5) . . ?
O3 C9 C10 119.8(5) . . ?
O3 C9 C8 120.6(5) . . ?
C10 C9 C8 119.6(5) . . ?
C9 C10 C5 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C5 C10 H10 118.9 . . ?
N2 C11 C8 127.9(5) . . ?
N2 C11 H11 116 . . ?
C8 C11 H11 116 . . ?
C14 C12 N2 120.5(5) . . ?
C14 C12 C13 118.3(5) . . ?
N2 C12 C13 121.2(5) . . ?
N3 C13 C12 178.0(6) . . ?
C12 C14 N5 121.3(5) . . ?
C12 C14 C15 119.3(5) . . ?
N5 C14 C15 119.4(5) . . ?
N4 C15 C14 177.9(6) . . ?
N5 C16 C17 125.7(5) . . ?
N5 C16 H16 117.1 . . ?
C17 C16 H16 117.1 . . ?
C16 C17 C18 118.7(5) . . ?
C16 C17 C22 124.6(5) . . ?
C18 C17 C22 116.6(5) . . ?
C19 C18 C17 123.2(5) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N6 C20 C21 121.1(5) . . ?
N6 C20 C19 121.7(5) . . ?
C21 C20 C19 117.1(5) . . ?
C22 C21 C20 122.6(5) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O4 C22 C21 120.2(5) . . ?
O4 C22 C17 119.6(5) . . ?
C21 C22 C17 120.1(5) . . ?
N6 C23 C24 112.7(5) . . ?
N6 C23 H23A 109 . . ?
C24 C23 H23A 109 . . ?
N6 C23 H23B 109 . . ?
C24 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
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 C35 C36 112.4(5) . . ?
N6 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
N6 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O1S C3S 111.9(13) . . ?
O1S C2S C1S 112.5(12) . . ?
O1S C2S H2S1 109.1 . . ?
C1S C2S H2S1 109.1 . . ?
O1S C2S H2S2 109.1 . . ?
C1S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.8 . . ?
O1S C3S C4S 111.8(13) . . ?
O1S C3S H3S1 109.3 . . ?
C4S C3S H3S1 109.3 . . ?
O1S C3S H3S2 109.3 . . ?
C4S C3S H3S2 109.3 . . ?
H3S1 C3S H3S2 107.9 . . ?
C2T O1T C3T 113.3(17) . . ?
C2T C1T H1S4 109.5 . . ?
C2T C1T H1S5 109.5 . . ?
H1S4 C1T H1S5 109.5 . . ?
C2T C1T H1S6 109.5 . . ?
H1S4 C1T H1S6 109.5 . . ?
H1S5 C1T H1S6 109.5 . . ?
O1T C2T C1T 110.5(17) . . ?
O1T C2T H2T1 109.6 . . ?
C1T C2T H2T1 109.6 . . ?
O1T C2T H2T2 109.6 . . ?
C1T C2T H2T2 109.6 . . ?
H2T1 C2T H2T2 108.1 . . ?
O1T C3T C4T 110.6(17) . . ?
O1T C3T H3T1 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
O1T C3T H3T2 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 108.1 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
O1U C2U C1U 105.0(15) . . ?
O1U C2U H2U1 110.8 . . ?
C1U C2U H2U1 110.8 . . ?
O1U C2U H2U2 110.8 . . ?
C1U C2U H2U2 110.8 . . ?
H2U1 C2U H2U2 108.8 . . ?
C3U O1U C2U 109.3(17) . . ?
O1U C3U C4U 110.6(17) . . ?
O1U C3U H3U1 109.5 . . ?
C4U C3U H3U1 109.5 . . ?
O1U C3U H3U2 109.5 . . ?
C4U C3U H3U2 109.5 . . ?
H3U1 C3U H3U2 108.1 . . ?
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 1.780(4) . ?
U1 O1 1.780(4) . ?
U1 O3 2.237(4) . ?
U1 O4 2.276(4) . ?
U1 O5 2.427(4) . ?
U1 N5 2.559(4) . ?
U1 N2 2.597(4) . ?
O3 C9 1.307(6) . ?
O4 C22 1.335(6) . ?
N1 C5 1.356(7) . ?
N1 C4 1.451(9) . ?
N1 C2 1.467(7) . ?
N2 C11 1.316(7) . ?
N2 C12 1.401(7) . ?
N3 C13 1.138(7) . ?
N4 C15 1.155(7) . ?
N5 C16 1.336(7) . ?
N5 C14 1.392(7) . ?
N6 C20 1.357(7) . ?
N6 C35 1.460(7) . ?
N6 C23 1.466(7) . ?
C1 C2 1.504(8) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.300(13) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C3B H3B1 0.96 . ?
C3B H3B2 0.96 . ?
C3B H3B3 0.96 . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C10 1.407(7) . ?
C5 C6 1.427(8) . ?
C6 C7 1.362(8) . ?
C6 H6 0.93 . ?
C7 C8 1.411(7) . ?
C7 H7 0.93 . ?
C8 C11 1.406(7) . ?
C8 C9 1.427(7) . ?
C9 C10 1.398(7) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C12 C14 1.360(7) . ?
C12 C13 1.451(8) . ?
C14 C15 1.445(8) . ?
C16 C17 1.408(7) . ?
C16 H16 0.93 . ?
C17 C18 1.410(7) . ?
C17 C22 1.432(7) . ?
C18 C19 1.358(8) . ?
C18 H18 0.93 . ?
C19 C20 1.428(8) . ?
C19 H19 0.93 . ?
C20 C21 1.407(8) . ?
C21 C22 1.372(7) . ?
C21 H21 0.93 . ?
C23 C24 1.521(8) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C35 C36 1.527(8) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C1S C2S 1.499(17) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S C2S 1.350(14) . ?
O1S C3S 1.376(14) . ?
C2S H2S1 0.97 . ?
C2S H2S2 0.97 . ?
C3S C4S 1.489(17) . ?
C3S H3S1 0.97 . ?
C3S H3S2 0.97 . ?
C4S H4S1 0.96 . ?
C4S H4S2 0.96 . ?
C4S H4S3 0.96 . ?
O1T C2T 1.349(17) . ?
O1T C3T 1.364(17) . ?
C1T C2T 1.52(2) . ?
C1T H1S4 0.96 . ?
C1T H1S5 0.96 . ?
C1T H1S6 0.96 . ?
C2T H2T1 0.97 . ?
C2T H2T2 0.97 . ?
C3T C4T 1.51(2) . ?
C3T H3T1 0.97 . ?
C3T H3T2 0.97 . ?
C4T H4T1 0.96 . ?
C4T H4T2 0.96 . ?
C4T H4T3 0.96 . ?
C2U O1U 1.419(17) . ?
C2U C1U 1.51(2) . ?
C2U H2U1 0.97 . ?
C2U H2U2 0.97 . ?
O1U C3U 1.371(17) . ?
C1U H1U1 0.96 . ?
C1U H1U2 0.96 . ?
C1U H1U3 0.96 . ?
C3U C4U 1.51(2) . ?
C3U H3U1 0.97 . ?
C3U H3U2 0.97 . ?
C4U H4U1 0.96 . ?
C4U H4U2 0.96 . ?
C4U H4U3 0.96 . ?
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 O3 C9 -136.0(6) . . . . ?
O1 U1 O3 C9 45.3(6) . . . . ?
O4 U1 O3 C9 132.9(5) . . . . ?
O5 U1 O3 C9 134.7(6) . . . . ?
N5 U1 O3 C9 -57.7(6) . . . . ?
N2 U1 O3 C9 -34.7(5) . . . . ?
O2 U1 O4 C22 24.0(4) . . . . ?
O1 U1 O4 C22 -156.3(4) . . . . ?
O3 U1 O4 C22 114.5(5) . . . . ?
O5 U1 O4 C22 112.7(4) . . . . ?
N5 U1 O4 C22 -57.2(4) . . . . ?
N2 U1 O4 C22 -81.1(5) . . . . ?
O2 U1 N2 C11 105.2(4) . . . . ?
O1 U1 N2 C11 -76.4(4) . . . . ?
O3 U1 N2 C11 20.1(4) . . . . ?
O4 U1 N2 C11 -153.5(4) . . . . ?
O5 U1 N2 C11 -0.2(6) . . . . ?
N5 U1 N2 C11 -178.2(5) . . . . ?
O2 U1 N2 C12 -84.6(4) . . . . ?
O1 U1 N2 C12 93.7(4) . . . . ?
O3 U1 N2 C12 -169.7(4) . . . . ?
O4 U1 N2 C12 16.7(4) . . . . ?
O5 U1 N2 C12 169.9(3) . . . . ?
N5 U1 N2 C12 -8.0(3) . . . . ?
O2 U1 N5 C16 -58.7(4) . . . . ?
O1 U1 N5 C16 118.8(4) . . . . ?
O3 U1 N5 C16 -139.9(4) . . . . ?
O4 U1 N5 C16 35.8(4) . . . . ?
O5 U1 N5 C16 18.2(5) . . . . ?
N2 U1 N5 C16 -163.7(4) . . . . ?
O2 U1 N5 C14 111.5(4) . . . . ?
O1 U1 N5 C14 -71.0(4) . . . . ?
O3 U1 N5 C14 30.3(4) . . . . ?
O4 U1 N5 C14 -154.1(4) . . . . ?
O5 U1 N5 C14 -171.6(3) . . . . ?
N2 U1 N5 C14 6.5(3) . . . . ?
C5 N1 C2 C1 -81.3(7) . . . . ?
C4 N1 C2 C1 84.7(8) . . . . ?
C5 N1 C4 C3 -104.4(10) . . . . ?
C2 N1 C4 C3 89.3(11) . . . . ?
C4 N1 C5 C10 15.6(9) . . . . ?
C2 N1 C5 C10 -178.9(5) . . . . ?
C4 N1 C5 C6 -165.2(7) . . . . ?
C2 N1 C5 C6 0.3(8) . . . . ?
N1 C5 C6 C7 178.0(5) . . . . ?
C10 C5 C6 C7 -2.7(8) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 C11 -179.3(5) . . . . ?
C6 C7 C8 C9 3.8(8) . . . . ?
U1 O3 C9 C10 -147.6(4) . . . . ?
U1 O3 C9 C8 32.8(8) . . . . ?
C11 C8 C9 O3 -1.3(8) . . . . ?
C7 C8 C9 O3 175.3(5) . . . . ?
C11 C8 C9 C10 179.1(5) . . . . ?
C7 C8 C9 C10 -4.2(7) . . . . ?
O3 C9 C10 C5 -178.3(5) . . . . ?
C8 C9 C10 C5 1.3(8) . . . . ?
N1 C5 C10 C9 -178.6(5) . . . . ?
C6 C5 C10 C9 2.2(8) . . . . ?
C12 N2 C11 C8 179.5(5) . . . . ?
U1 N2 C11 C8 -10.5(8) . . . . ?
C7 C8 C11 N2 178.5(5) . . . . ?
C9 C8 C11 N2 -4.8(9) . . . . ?
C11 N2 C12 C14 -179.4(5) . . . . ?
U1 N2 C12 C14 9.5(6) . . . . ?
C11 N2 C12 C13 1.4(7) . . . . ?
U1 N2 C12 C13 -169.7(4) . . . . ?
C14 C12 C13 N3 -100(18) . . . . ?
N2 C12 C13 N3 79(18) . . . . ?
N2 C12 C14 N5 -3.4(8) . . . . ?
C13 C12 C14 N5 175.8(5) . . . . ?
N2 C12 C14 C15 177.7(5) . . . . ?
C13 C12 C14 C15 -3.1(8) . . . . ?
C16 N5 C14 C12 166.1(5) . . . . ?
U1 N5 C14 C12 -4.7(6) . . . . ?
C16 N5 C14 C15 -15.0(7) . . . . ?
U1 N5 C14 C15 174.2(4) . . . . ?
C12 C14 C15 N4 -161(19) . . . . ?
N5 C14 C15 N4 20(19) . . . . ?
C14 N5 C16 C17 176.1(5) . . . . ?
U1 N5 C16 C17 -13.9(7) . . . . ?
N5 C16 C17 C18 167.7(5) . . . . ?
N5 C16 C17 C22 -14.2(9) . . . . ?
C16 C17 C18 C19 179.5(5) . . . . ?
C22 C17 C18 C19 1.3(8) . . . . ?
C17 C18 C19 C20 -1.6(8) . . . . ?
C35 N6 C20 C21 175.1(5) . . . . ?
C23 N6 C20 C21 -8.0(8) . . . . ?
C35 N6 C20 C19 -6.4(8) . . . . ?
C23 N6 C20 C19 170.4(5) . . . . ?
C18 C19 C20 N6 -177.8(5) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
N6 C20 C21 C22 178.9(5) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
U1 O4 C22 C21 -129.8(5) . . . . ?
U1 O4 C22 C17 53.9(7) . . . . ?
C20 C21 C22 O4 -176.9(5) . . . . ?
C20 C21 C22 C17 -0.7(8) . . . . ?
C16 C17 C22 O4 -2.0(8) . . . . ?
C18 C17 C22 O4 176.1(5) . . . . ?
C16 C17 C22 C21 -178.2(5) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C20 N6 C23 C24 92.1(6) . . . . ?
C35 N6 C23 C24 -90.9(6) . . . . ?
C20 N6 C35 C36 90.1(6) . . . . ?
C23 N6 C35 C36 -86.9(6) . . . . ?
C3S O1S C2S C1S 152.0(17) . . . . ?
C2S O1S C3S C4S 147.5(16) . . . . ?
C3T O1T C2T C1T 91(3) . . . . ?
C2T O1T C3T C4T -173(3) . . . . ?
C1U C2U O1U C3U 174(3) . . . . ?
C2U O1U C3U C4U 169(3) . . . . ?
