#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512377.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_4512377
loop_
_publ_author_name
'Qu, Feng'
'Zhu, Qian-Qian'
'Liu, Chun-Li'
_publ_section_title
;
 Crystallization in Ionic Liquids: Synthesis, Properties, and Polymorphs
 of Uranyl Salts
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6421
_journal_paper_doi               10.1021/cg501277d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(N2 H O9 U), 2(C8 H15 N2)'
_chemical_formula_sum            'C16 H32 N8 O18 U2'
_chemical_formula_weight         1100.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_cell_angle_alpha                104.586(3)
_cell_angle_beta                 91.067(3)
_cell_angle_gamma                90.718(3)
_cell_formula_units_Z            2
_cell_length_a                   5.52386(17)
_cell_length_b                   15.9591(5)
_cell_length_c                   19.0897(7)
_cell_measurement_temperature    290(2)
_cell_volume                     1628.09(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14551
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.343
_diffrn_reflns_theta_min         3.306
_exptl_absorpt_coefficient_mu    10.017
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+5.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4671
_reflns_number_total             6379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501277d_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4512377--4512386.cif.'
_cod_database_code               4512377
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.434
_shelx_estimated_absorpt_t_min   0.239
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.251) H2(0.251) H3(0.251) H4A(0.22) H4B(0.22) H4C(0.22)
 H5A(0.251) H5B(0.251) H6A(0.251) H6B(0.251) H7A(0.251) H7B(0.251) H8A(0.314)
 H8B(0.314) H8C(0.314) H9(0.087) H10(0.088) H11(0.101) H12A(0.174) H12B(0.174)
 H12C(0.174) H13A(0.118) H13B(0.118) H14A(0.211) H14B(0.211) H15A(0.179)
 H15B(0.179) H16A(0.272) H16B(0.272) H16C(0.272)
 Fixed X: H1(0.5096) H2(-0.0165) H3(0.1764) H4A(0.478) H4B(0.6179) H4C(0.6918)
 H5A(0.0124) H5B(0.2757) H6A(0.1804) H6B(-0.0873) H7A(0.2425) H7B(0.0798) H8A(-
 0.2548) H8B(-0.1656) H8C(-0.0723) H9(0.5653) H10(0.1311) H11(-0.0282)
 H12A(0.3993) H12B(0.1273) H12C(0.1951) H13A(0.6028) H13B(0.7049) H14A(0.5564)
 H14B(0.3) H15A(0.5306) H15B(0.3025) H16A(0.2934) H16B(0.1877) H16C(0.0649)
 Fixed Y: H1(0.3201) H2(0.2627) H3(0.1391) H4A(0.1228) H4B(0.1154) H4C(0.1875)
 H5A(0.4057) H5B(0.4415) H6A(0.4434) H6B(0.4427) H7A(0.5816) H7B(0.5747)
 H8A(0.5567) H8B(0.6504) H8C(0.6069) H9(0.8318) H10(0.6804) H11(0.6869)
 H12A(0.7807) H12B(0.7499) H12C(0.8468) H13A(0.7212) H13B(0.8062) H14A(0.8312)
 H14B(0.7987) H15A(0.9465) H15B(0.9122) H16A(0.9566) H16B(1.0149) H16C(0.9251)
 Fixed Z: H1(0.2106) H2(0.3359) H3(0.2793) H4A(0.15) H4B(0.2203) H4C(0.1818)
 H5A(0.2649) H5B(0.2811) H6A(0.4074) H6B(0.3791) H7A(0.408) H7B(0.3381)
 H8A(0.4207) H8B(0.4209) H8C(0.4811) H9(0.2626) H10(0.117) H11(0.2394)
 H12A(0.3762) H12B(0.3676) H12C(0.3722) H13A(0.0834) H13B(0.1366) H14A(0.0294)
 H14B(0.0447) H15A(0.1121) H15B(0.1443) H16A(0.0091) H16B(0.0802) H16C(0.0434)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.88527(4) 0.44861(2) 0.07562(2) 0.03066(10) Uani 1 1 d . .
U2 U 0.62105(5) 0.05894(2) 0.43021(2) 0.03638(10) Uani 1 1 d . .
C1 C 0.406(5) 0.293(2) 0.2365(14) 0.209(6) Uani 1 1 d . .
H1 H 0.5096 0.3201 0.2106 0.251 Uiso 1 1 calc R U
C2 C 0.114(5) 0.258(2) 0.3049(13) 0.209(6) Uani 1 1 d . .
H2 H -0.0165 0.2627 0.3359 0.251 Uiso 1 1 calc R U
C3 C 0.214(5) 0.195(2) 0.2759(13) 0.209(6) Uani 1 1 d . .
H3 H 0.1764 0.1391 0.2793 0.251 Uiso 1 1 calc R U
C4 C 0.559(3) 0.1548(12) 0.1937(10) 0.147(7) Uani 1 1 d . .
H4A H 0.4780 0.1228 0.1500 0.220 Uiso 1 1 calc R U
H4B H 0.6179 0.1154 0.2203 0.220 Uiso 1 1 calc R U
H4C H 0.6918 0.1875 0.1818 0.220 Uiso 1 1 calc R U
C5 C 0.152(4) 0.4072(16) 0.2969(10) 0.209(6) Uani 1 1 d D .
H5A H 0.0124 0.4057 0.2649 0.251 Uiso 1 1 calc R U
H5B H 0.2757 0.4415 0.2811 0.251 Uiso 1 1 calc R U
C6 C 0.077(4) 0.4593(12) 0.3712(11) 0.209(6) Uani 1 1 d D .
H6A H 0.1804 0.4434 0.4074 0.251 Uiso 1 1 calc R U
H6B H -0.0873 0.4427 0.3791 0.251 Uiso 1 1 calc R U
C7 C 0.090(3) 0.5591(13) 0.3840(11) 0.209(6) Uani 1 1 d D .
H7A H 0.2425 0.5816 0.4080 0.251 Uiso 1 1 calc R U
H7B H 0.0798 0.5747 0.3381 0.251 Uiso 1 1 calc R U
C8 C -0.120(3) 0.5967(12) 0.4310(10) 0.209(6) Uani 1 1 d D .
H8A H -0.2548 0.5567 0.4207 0.314 Uiso 1 1 calc R U
H8B H -0.1656 0.6504 0.4209 0.314 Uiso 1 1 calc R U
H8C H -0.0723 0.6069 0.4811 0.314 Uiso 1 1 calc R U
C9 C 0.437(2) 0.7950(6) 0.2416(7) 0.072(3) Uani 1 1 d . .
H9 H 0.5653 0.8318 0.2626 0.087 Uiso 1 1 calc R U
C10 C 0.198(2) 0.7114(7) 0.1611(7) 0.073(3) Uani 1 1 d . .
H10 H 0.1311 0.6804 0.1170 0.088 Uiso 1 1 calc R U
C11 C 0.110(2) 0.7149(6) 0.2287(8) 0.084(4) Uani 1 1 d . .
H11 H -0.0282 0.6869 0.2394 0.101 Uiso 1 1 calc R U
C12 C 0.245(3) 0.7879(9) 0.3548(7) 0.116(5) Uani 1 1 d . .
H12A H 0.3993 0.7807 0.3762 0.174 Uiso 1 1 calc R U
H12B H 0.1273 0.7499 0.3676 0.174 Uiso 1 1 calc R U
H12C H 0.1951 0.8468 0.3722 0.174 Uiso 1 1 calc R U
C13 C 0.558(3) 0.7768(8) 0.1141(8) 0.098(4) Uani 1 1 d . .
H13A H 0.6028 0.7212 0.0834 0.118 Uiso 1 1 calc R U
H13B H 0.7049 0.8062 0.1366 0.118 Uiso 1 1 calc R U
C14 C 0.445(4) 0.8294(14) 0.0676(12) 0.176(9) Uani 1 1 d . .
H14A H 0.5564 0.8312 0.0294 0.211 Uiso 1 1 calc R U
H14B H 0.3000 0.7987 0.0447 0.211 Uiso 1 1 calc R U
C15 C 0.383(4) 0.9119(12) 0.0995(10) 0.149(7) Uani 1 1 d . .
H15A H 0.5306 0.9465 0.1121 0.179 Uiso 1 1 calc R U
H15B H 0.3025 0.9122 0.1443 0.179 Uiso 1 1 calc R U
C16 C 0.216(3) 0.9564(13) 0.0537(12) 0.182(9) Uani 1 1 d . .
H16A H 0.2934 0.9566 0.0091 0.272 Uiso 1 1 calc R U
H16B H 0.1877 1.0149 0.0802 0.272 Uiso 1 1 calc R U
H16C H 0.0649 0.9251 0.0434 0.272 Uiso 1 1 calc R U
H7 H 0.721(16) 0.585(5) 0.018(5) 0.06(3) Uiso 1 1 d . .
H17 H 0.732(14) -0.082(5) 0.466(4) 0.03(3) Uiso 1 1 d . .
N1 N 0.235(4) 0.3245(8) 0.2821(9) 0.162(8) Uani 1 1 d . .
N2 N 0.384(2) 0.2154(9) 0.2390(6) 0.099(4) Uani 1 1 d . .
N3 N 0.3988(16) 0.7617(5) 0.1716(5) 0.067(2) Uani 1 1 d . .
N4 N 0.264(2) 0.7673(5) 0.2765(6) 0.080(3) Uani 1 1 d . .
N13 N 0.5472(16) 0.2451(6) 0.4347(5) 0.065(2) Uani 1 1 d . .
N14 N 0.6060(13) 0.5416(5) 0.2031(4) 0.0455(17) Uani 1 1 d . .
N17 N 1.0132(16) 0.2725(5) 0.0888(5) 0.060(2) Uani 1 1 d . .
N54 N 0.8936(14) -0.0236(6) 0.2974(4) 0.056(2) Uani 1 1 d . .
O1 O 1.0822(12) 0.3013(4) 0.0370(4) 0.0590(17) Uani 1 1 d . .
O2 O 0.8771(13) 0.3208(4) 0.1336(4) 0.0624(18) Uani 1 1 d . .
O3 O 1.0690(16) 0.2022(5) 0.0963(4) 0.091(3) Uani 1 1 d . .
O4 O 0.6667(10) 0.5769(3) 0.1537(3) 0.0448(14) Uani 1 1 d . .
O5 O 0.6524(10) 0.4617(4) 0.1913(3) 0.0456(14) Uani 1 1 d . .
O6 O 0.5133(14) 0.5820(5) 0.2585(4) 0.078(2) Uani 1 1 d . .
O7 O 0.8735(10) 0.5680(3) 0.0258(3) 0.0359(13) Uani 1 1 d . .
O8 O 1.1410(9) 0.4894(4) 0.1309(3) 0.0450(15) Uani 1 1 d . .
O9 O 0.6238(9) 0.4057(3) 0.0221(3) 0.0392(13) Uani 1 1 d . .
O10 O 0.8497(11) 0.0556(4) 0.3140(4) 0.0576(17) Uani 1 1 d . .
O11 O 0.8274(11) -0.0662(4) 0.3423(4) 0.0560(17) Uani 1 1 d . .
O12 O 0.9884(15) -0.0612(5) 0.2405(4) 0.087(2) Uani 1 1 d . .
O13 O 0.4567(13) 0.2105(4) 0.4804(4) 0.0660(19) Uani 1 1 d . .
O14 O 0.6660(13) 0.1958(4) 0.3855(4) 0.0671(19) Uani 1 1 d . .
O15 O 0.5247(18) 0.3218(5) 0.4371(5) 0.107(3) Uani 1 1 d . .
O16 O 0.3615(10) 0.0275(4) 0.3736(3) 0.0545(17) Uani 1 1 d . .
O17 O 0.6187(11) -0.0667(4) 0.4703(3) 0.0408(15) Uani 1 1 d . .
O18 O 0.8857(9) 0.0926(4) 0.4843(3) 0.0457(15) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N14 U1 U1 124.77(16) . 2_765
N17 U1 U1 124.35(19) . 2_765
N17 U1 N14 110.5(2) . .
O1 U1 U1 99.68(16) . 2_765
O1 U1 N14 135.2(2) . .
O1 U1 N17 24.7(2) . .
O1 U1 O2 49.6(2) . .
O2 U1 U1 149.28(15) . 2_765
O2 U1 N14 85.7(2) . .
O2 U1 N17 24.9(2) . .
O4 U1 U1 99.95(14) . 2_765
O4 U1 N14 24.85(18) . .
O4 U1 N17 135.3(2) . .
O4 U1 O1 159.9(2) . .
O4 U1 O2 110.6(2) . .
O5 U1 U1 149.66(13) . 2_765
O5 U1 N14 24.96(19) . .
O5 U1 N17 85.9(2) . .
O5 U1 O1 110.6(2) . .
O5 U1 O2 61.0(2) . .
O5 U1 O4 49.72(19) . .
O7 U1 U1 33.60(13) . 2_765
O7 U1 U1 33.67(13) 2_765 2_765
O7 U1 N14 91.5(2) . .
O7 U1 N14 157.5(2) 2_765 .
O7 U1 N17 90.7(2) 2_765 .
O7 U1 N17 157.9(2) . .
O7 U1 O1 66.1(2) 2_765 .
O7 U1 O1 133.2(2) . .
O7 U1 O2 176.93(19) . .
O7 U1 O2 115.6(2) 2_765 .
O7 U1 O4 133.18(19) 2_765 .
O7 U1 O4 66.70(19) . .
O7 U1 O5 175.08(18) 2_765 .
O7 U1 O5 116.19(18) . .
O7 U1 O7 67.3(2) 2_765 .
O8 U1 U1 91.2(2) . 2_765
O8 U1 N14 84.4(2) . .
O8 U1 N17 88.2(2) . .
O8 U1 O1 90.0(2) . .
O8 U1 O2 88.2(3) . .
O8 U1 O4 85.3(2) . .
O8 U1 O5 87.4(2) . .
O8 U1 O7 93.0(2) . .
O8 U1 O7 89.0(2) . 2_765
O8 U1 O9 178.0(2) . .
O9 U1 U1 90.79(18) . 2_765
O9 U1 N14 94.6(2) . .
O9 U1 N17 90.6(2) . .
O9 U1 O1 89.6(2) . .
O9 U1 O2 90.1(2) . .
O9 U1 O4 94.5(2) . .
O9 U1 O5 91.0(2) . .
O9 U1 O7 92.6(2) . 2_765
O9 U1 O7 88.7(2) . .
U2 U2 H17 45.4(18) 2_656 .
N13 U2 U2 125.45(19) . 2_656
N13 U2 H17 162.5(18) . .
N13 U2 N54 109.0(3) . .
N54 U2 U2 125.51(19) . 2_656
N54 U2 H17 82.6(18) . .
O10 U2 U2 150.05(15) . 2_656
O10 U2 H17 106.1(18) . .
O10 U2 N13 84.5(2) . .
O10 U2 N54 24.5(2) . .
O11 U2 U2 100.43(16) . 2_656
O11 U2 H17 58.3(18) . .
O11 U2 N13 134.1(2) . .
O11 U2 N54 25.1(2) . .
O11 U2 O10 49.6(2) . .
O13 U2 U2 100.86(16) . 2_656
O13 U2 H17 142.7(18) . .
O13 U2 N13 24.6(2) . .
O13 U2 N54 133.5(2) . .
O13 U2 O10 109.1(2) . .
O13 U2 O11 158.5(2) . .
O14 U2 U2 150.26(17) . 2_656
O14 U2 H17 160.4(17) . .
O14 U2 N13 24.8(2) . .
O14 U2 N54 84.2(3) . .
O14 U2 O10 59.7(2) . .
O14 U2 O11 109.3(2) . .
O14 U2 O13 49.4(2) . .
O16 U2 U2 91.6(2) . 2_656
O16 U2 H17 102.9(17) . .
O16 U2 N13 91.5(3) . .
O16 U2 N54 84.4(3) . .
O16 U2 O10 86.3(3) . .
O16 U2 O11 85.2(3) . .
O16 U2 O13 91.6(3) . .
O16 U2 O14 90.3(3) . .
O16 U2 O17 93.7(3) . .
O16 U2 O17 88.9(3) . 2_656
O16 U2 O18 177.6(3) . .
O17 U2 U2 33.18(16) . 2_656
O17 U2 U2 33.29(15) 2_656 2_656
O17 U2 H17 14.4(17) . .
O17 U2 H17 78.1(18) 2_656 .
O17 U2 N13 92.4(2) 2_656 .
O17 U2 N13 158.1(2) . .
O17 U2 N54 157.7(2) 2_656 .
O17 U2 N54 92.7(2) . .
O17 U2 O10 174.2(2) 2_656 .
O17 U2 O10 117.1(2) . .
O17 U2 O11 133.2(2) 2_656 .
O17 U2 O11 67.7(2) . .
O17 U2 O13 67.8(2) 2_656 .
O17 U2 O13 133.8(2) . .
O17 U2 O14 174.7(2) . .
O17 U2 O14 117.1(2) 2_656 .
O17 U2 O17 66.5(3) 2_656 .
O18 U2 U2 90.78(19) . 2_656
O18 U2 H17 78.8(17) . .
O18 U2 N13 87.2(3) . .
O18 U2 N54 94.2(2) . .
O18 U2 O10 91.6(2) . .
O18 U2 O11 94.3(2) . .
O18 U2 O13 88.0(2) . .
O18 U2 O14 87.7(3) . .
O18 U2 O17 93.1(2) . 2_656
O18 U2 O17 88.2(2) . .
N1 C1 H1 131.5 . .
N2 C1 H1 131.5 . .
N2 C1 N1 97.1(17) . .
C3 C2 H2 128.0 . .
C3 C2 N1 104(3) . .
N1 C2 H2 128.0 . .
C2 C3 H3 125.7 . .
C2 C3 N2 109(3) . .
N2 C3 H3 125.7 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H5A C5 H5B 106.3 . .
C6 C5 H5A 106.1 . .
C6 C5 H5B 106.1 . .
N1 C5 H5A 106.1 . .
N1 C5 H5B 106.1 . .
N1 C5 C6 125(2) . .
C5 C6 H6A 108.3 . .
C5 C6 H6B 108.3 . .
C5 C6 C7 115.9(18) . .
H6A C6 H6B 107.4 . .
C7 C6 H6A 108.3 . .
C7 C6 H6B 108.3 . .
C6 C7 H7A 110.1 . .
C6 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
C8 C7 C6 107.9(8) . .
C8 C7 H7A 110.1 . .
C8 C7 H7B 110.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 H9 125.9 . .
N4 C9 H9 125.9 . .
N4 C9 N3 108.2(10) . .
C11 C10 H10 126.8 . .
N3 C10 H10 126.8 . .
N3 C10 C11 106.4(10) . .
C10 C11 H11 126.9 . .
N4 C11 C10 106.1(12) . .
N4 C11 H11 126.9 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H13A C13 H13B 107.6 . .
C14 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
N3 C13 H13A 108.7 . .
N3 C13 H13B 108.7 . .
N3 C13 C14 114.1(13) . .
C13 C14 H14A 107.8 . .
C13 C14 H14B 107.8 . .
H14A C14 H14B 107.1 . .
C15 C14 C13 118.1(19) . .
C15 C14 H14A 107.8 . .
C15 C14 H14B 107.8 . .
C14 C15 H15A 108.3 . .
C14 C15 H15B 108.3 . .
C14 C15 C16 115.9(19) . .
H15A C15 H15B 107.4 . .
C16 C15 H15A 108.3 . .
C16 C15 H15B 108.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 N1 C2 111(2) . .
C1 N1 C5 126(2) . .
C5 N1 C2 122(2) . .
C1 N2 C3 119(2) . .
C1 N2 C4 114.8(18) . .
C3 N2 C4 126.5(19) . .
C9 N3 C10 109.6(11) . .
C9 N3 C13 124.6(11) . .
C10 N3 C13 125.9(10) . .
C9 N4 C11 109.7(12) . .
C9 N4 C12 125.2(11) . .
C11 N4 C12 125.1(14) . .
O13 N13 U2 58.0(4) . .
O13 N13 O14 115.8(8) . .
O14 N13 U2 57.8(5) . .
O15 N13 U2 178.0(8) . .
O15 N13 O13 122.7(10) . .
O15 N13 O14 121.5(10) . .
O4 N14 U1 57.8(4) . .
O4 N14 O5 115.2(7) . .
O5 N14 U1 57.7(4) . .
O6 N14 U1 173.7(6) . .
O6 N14 O4 122.1(8) . .
O6 N14 O5 122.7(8) . .
O1 N17 U1 58.0(4) . .
O1 N17 O2 116.3(7) . .
O2 N17 U1 58.4(4) . .
O3 N17 U1 177.9(7) . .
O3 N17 O1 123.0(9) . .
O3 N17 O2 120.6(9) . .
O10 N54 U2 58.2(4) . .
O10 N54 O11 116.3(8) . .
O11 N54 U2 58.2(4) . .
O12 N54 U2 174.7(6) . .
O12 N54 O10 123.7(9) . .
O12 N54 O11 120.0(9) . .
N17 O1 U1 97.3(5) . .
N17 O2 U1 96.6(5) . .
N14 O4 U1 97.4(4) . .
N14 O5 U1 97.3(5) . .
U1 O7 U1 112.7(2) 2_765 .
U1 O7 H7 114(6) . .
U1 O7 H7 112(6) 2_765 .
N54 O10 U2 97.2(5) . .
N54 O11 U2 96.7(5) . .
N13 O13 U2 97.4(5) . .
N13 O14 U2 97.3(6) . .
U2 O17 U2 113.5(3) 2_656 .
U2 O17 H17 126(8) 2_656 .
U2 O17 H17 107(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 U1 3.8860(6) 2_765
U1 N14 2.980(7) .
U1 N17 2.977(8) .
U1 O1 2.545(6) .
U1 O2 2.554(6) .
U1 O4 2.543(5) .
U1 O5 2.541(6) .
U1 O7 2.332(5) 2_765
U1 O7 2.336(6) .
U1 O8 1.763(5) .
U1 O9 1.779(5) .
U2 U2 3.8758(6) 2_656
U2 H17 2.60(8) .
U2 N13 2.985(9) .
U2 N54 2.990(8) .
U2 O10 2.562(6) .
U2 O11 2.558(6) .
U2 O13 2.553(6) .
U2 O14 2.548(6) .
U2 O16 1.768(5) .
U2 O17 2.320(6) .
U2 O17 2.313(6) 2_656
U2 O18 1.771(5) .
C1 H1 0.9300 .
C1 N1 1.31(3) .
C1 N2 1.26(3) .
C2 H2 0.9300 .
C2 C3 1.17(4) .
C2 N1 1.42(3) .
C3 H3 0.9300 .
C3 N2 1.27(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 N2 1.50(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.520(10) .
C5 N1 1.37(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.549(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.516(9) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9 0.9300 .
C9 N3 1.321(14) .
C9 N4 1.308(15) .
C10 H10 0.9300 .
C10 C11 1.375(17) .
C10 N3 1.345(13) .
C11 H11 0.9300 .
C11 N4 1.354(13) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12 N4 1.453(15) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.50(2) .
C13 N3 1.482(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.35(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.55(2) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N13 O13 1.253(10) .
N13 O14 1.263(10) .
N13 O15 1.220(10) .
N14 O4 1.263(9) .
N14 O5 1.268(8) .
N14 O6 1.217(9) .
N17 O1 1.255(10) .
N17 O2 1.263(10) .
N17 O3 1.209(9) .
N54 O10 1.252(10) .
N54 O11 1.277(10) .
N54 O12 1.230(10) .
O7 U1 2.332(5) 2_765
O7 H7 0.91(9) .
O17 U2 2.313(6) 2_656
O17 H17 0.67(7) .
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
C2 C3 N2 C1 -4(4)
C2 C3 N2 C4 180(2)
C3 C2 N1 C1 2(3)
C3 C2 N1 C5 171(2)
C5 C6 C7 C8 143.7(19)
C6 C5 N1 C1 -143(2)
C6 C5 N1 C2 50(3)
C10 C11 N4 C9 0.0(12)
C10 C11 N4 C12 -178.5(10)
C11 C10 N3 C9 0.2(12)
C11 C10 N3 C13 179.1(10)
C13 C14 C15 C16 -166.7(18)
C14 C13 N3 C9 -112.0(15)
C14 C13 N3 C10 69.3(16)
N1 C1 N2 C3 5(3)
N1 C1 N2 C4 -178.4(13)
N1 C2 C3 N2 1(3)
N1 C5 C6 C7 156(2)
N2 C1 N1 C2 -4(2)
N2 C1 N1 C5 -172.5(16)
N3 C9 N4 C11 0.1(12)
N3 C9 N4 C12 178.6(10)
N3 C10 C11 N4 -0.2(12)
N3 C13 C14 C15 63(2)
N4 C9 N3 C10 -0.2(12)
N4 C9 N3 C13 -179.1(10)
O1 N17 O2 U1 -3.1(8)
O2 N17 O1 U1 3.1(8)
O3 N17 O1 U1 -177.8(8)
O3 N17 O2 U1 177.8(8)
O4 N14 O5 U1 6.3(7)
O5 N14 O4 U1 -6.3(7)
O6 N14 O4 U1 172.6(7)
O6 N14 O5 U1 -172.6(7)
O10 N54 O11 U2 3.7(8)
O11 N54 O10 U2 -3.7(8)
O12 N54 O10 U2 174.2(8)
O12 N54 O11 U2 -174.2(7)
O13 N13 O14 U2 -1.8(9)
O14 N13 O13 U2 1.8(9)
O15 N13 O13 U2 -177.7(9)
O15 N13 O14 U2 177.7(9)
