#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:02:43 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345416.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_4345416
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Coordination Polymers and Cage-Containing Frameworks in Uranyl Ion
 Complexes with rac- and (1R,2R)-trans-1,2-Cyclohexanedicarboxylates:
 Consequences of Chirality.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1455
_journal_page_last               1469
_journal_paper_doi               10.1021/acs.inorgchem.6b02537
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_sum            'C18 H18 N2 O6 U'
_chemical_formula_weight         596.37
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   16.7746(7)
_cell_length_b                   16.7746(7)
_cell_length_c                   18.8965(5)
_cell_measurement_reflns_used    113186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.00
_cell_volume                     4604.9(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (349 frames)'
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.672
_diffrn_reflns_theta_min         3.004
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.965
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       lath
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 5250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0349
_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)+(0.0304P)²+22.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11115
_reflns_number_total             11615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02537_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        4604.9(5)
_cod_database_code               4345416
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.00361(7) 0.01699(6) 0.34441(3) 0.0305(2) Uani 1 1 d . .
U2 U 0.68944(6) 0.31757(5) 0.07709(4) 0.03039(15) Uani 1 1 d . .
U3 U 0.34695(6) 0.66384(6) 0.75073(4) 0.0341(2) Uani 1 1 d . .
O1 O 0.0730(12) 0.1040(12) 0.4040(8) 0.042(4) Uani 1 1 d . .
O2 O -0.0585(12) -0.0674(9) 0.2826(7) 0.038(4) Uani 1 1 d . .
O3 O 0.7646(10) 0.3051(11) 0.0188(7) 0.034(3) Uani 1 1 d . .
O4 O 0.6184(9) 0.3325(9) 0.1360(6) 0.028(3) Uani 1 1 d . .
O5 O 0.3453(11) 0.7402(12) 0.6862(9) 0.047(4) Uani 1 1 d . .
O6 O 0.3448(10) 0.5851(10) 0.8111(8) 0.035(3) Uani 1 1 d . .
O7 O 0.1084(10) 0.1152(10) 0.2512(8) 0.034(3) Uani 1 1 d . .
O8 O 0.1423(11) 0.0172(12) 0.3004(10) 0.048(4) Uani 1 1 d . .
O9 O 0.0948(10) 0.1315(9) 0.0696(8) 0.033(3) Uani 1 1 d . .
O10 O 0.1021(10) 0.0080(10) 0.0987(8) 0.037(4) Uani 1 1 d . .
O11 O 0.5951(10) 0.3382(10) -0.0132(8) 0.039(4) Uani 1 1 d . .
O12 O 0.7199(11) 0.4613(10) 0.0196(7) 0.035(4) Uani 1 1 d . .
O13 O 0.5449(10) 0.3670(11) -0.2062(8) 0.040(4) Uani 1 1 d . .
O14 O 0.6771(9) 0.4636(9) -0.1578(8) 0.036(3) Uani 1 1 d . .
O15 O 0.3159(11) 0.5498(11) 0.6562(10) 0.049(4) Uani 1 1 d . .
O16 O 0.1969(10) 0.5435(11) 0.7075(8) 0.043(4) Uani 1 1 d . .
O17 O 0.3370(11) 0.5525(11) 0.4745(9) 0.040(4) Uani 1 1 d . .
O18 O 0.2231(11) 0.5752(11) 0.5032(8) 0.044(4) Uani 1 1 d . .
N1 N -0.1146(14) 0.0541(14) 0.4080(12) 0.044(5) Uani 1 1 d . .
N2 N -0.0708(13) 0.0972(13) 0.2729(9) 0.033(4) Uani 1 1 d . .
N3 N 0.6128(12) 0.1619(11) 0.1468(9) 0.032(4) Uani 1 1 d . .
N4 N 0.5801(14) 0.1609(11) 0.0099(10) 0.038(4) Uani 1 1 d . .
N5 N 0.5065(11) 0.7565(13) 0.8150(11) 0.037(4) Uani 1 1 d . .
N6 N 0.4997(12) 0.7132(13) 0.6775(10) 0.039(4) Uani 1 1 d . .
C1 C 0.2371(14) 0.1051(15) 0.2014(10) 0.029(5) Uani 1 1 d . .
H1 H 0.2349 0.0475 0.1845 0.034 Uiso 1 1 calc R U
C2 C 0.2270(14) 0.1536(14) 0.1377(12) 0.037(5) Uani 1 1 d . .
H2 H 0.2301 0.2120 0.1534 0.044 Uiso 1 1 calc R U
C3 C 0.3048(18) 0.1763(18) 0.0847(11) 0.050(6) Uani 1 1 d . .
H3A H 0.3010 0.2129 0.0451 0.060 Uiso 1 1 calc R U
H3B H 0.2982 0.1186 0.0650 0.060 Uiso 1 1 calc R U
C4 C 0.3987(16) 0.231(2) 0.1216(12) 0.064(8) Uani 1 1 d . .
H4A H 0.4477 0.2400 0.0880 0.077 Uiso 1 1 calc R U
H4B H 0.4087 0.2927 0.1344 0.077 Uiso 1 1 calc R U
C5 C 0.4072(17) 0.185(2) 0.1871(14) 0.069(10) Uani 1 1 d . .
H5A H 0.4666 0.2265 0.2107 0.082 Uiso 1 1 calc R U
H5B H 0.4065 0.1278 0.1740 0.082 Uiso 1 1 calc R U
C6 C 0.3281(17) 0.163(2) 0.2382(18) 0.055(8) Uani 1 1 d . .
H6A H 0.3324 0.1293 0.2796 0.066 Uiso 1 1 calc R U
H6B H 0.3324 0.2209 0.2552 0.066 Uiso 1 1 calc R U
C7 C 0.1568(14) 0.0769(16) 0.2549(13) 0.034(5) Uani 1 1 d . .
C8 C 0.1373(15) 0.0948(15) 0.0989(12) 0.036(5) Uani 1 1 d . .
C9 C -0.1246(17) 0.0433(16) 0.4812(12) 0.042(6) Uani 1 1 d . .
H9 H -0.0977 0.0122 0.5044 0.050 Uiso 1 1 calc R U
C10 C -0.1704(16) 0.0744(18) 0.5211(14) 0.049(6) Uani 1 1 d . .
H10 H -0.1800 0.0606 0.5702 0.059 Uiso 1 1 calc R U
C11 C -0.2021(19) 0.126(2) 0.4897(15) 0.059(7) Uani 1 1 d . .
H11 H -0.2321 0.1504 0.5171 0.071 Uiso 1 1 calc R U
C12 C -0.191(2) 0.1420(19) 0.4173(14) 0.057(7) Uani 1 1 d . .
H12 H -0.2137 0.1772 0.3947 0.068 Uiso 1 1 calc R U
C13 C -0.1464(15) 0.1062(15) 0.3790(11) 0.037(5) Uani 1 1 d . .
C14 C -0.1301(18) 0.1205(17) 0.3028(15) 0.047(6) Uani 1 1 d . .
C15 C -0.1776(18) 0.1526(18) 0.2609(14) 0.041(6) Uani 1 1 d . .
H15 H -0.2180 0.1698 0.2824 0.049 Uiso 1 1 calc R U
C16 C -0.1649(19) 0.159(2) 0.1852(13) 0.047(7) Uani 1 1 d . .
H16 H -0.1977 0.1787 0.1557 0.057 Uiso 1 1 calc R U
C17 C -0.1028(16) 0.1358(17) 0.1572(12) 0.041(6) Uani 1 1 d . .
H17 H -0.0888 0.1420 0.1081 0.049 Uiso 1 1 calc R U
C18 C -0.0614(19) 0.1026(16) 0.2046(13) 0.042(6) Uani 1 1 d . .
H18 H -0.0229 0.0820 0.1846 0.050 Uiso 1 1 calc R U
C19 C 0.6017(16) 0.4830(15) -0.0364(11) 0.040(5) Uani 1 1 d . .
H19 H 0.6540 0.5435 -0.0522 0.048 Uiso 1 1 calc R U
C20 C 0.5374(17) 0.4386(17) -0.0964(13) 0.043(6) Uani 1 1 d . .
H20 H 0.4858 0.3776 -0.0806 0.052 Uiso 1 1 calc R U
C21 C 0.498(2) 0.498(2) -0.1221(14) 0.053(8) Uani 1 1 d . .
H21A H 0.5483 0.5585 -0.1387 0.064 Uiso 1 1 calc R U
H21B H 0.4554 0.4677 -0.1622 0.064 Uiso 1 1 calc R U
C22 C 0.446(2) 0.513(2) -0.0619(15) 0.064(8) Uani 1 1 d . U
H22A H 0.3933 0.4529 -0.0480 0.077 Uiso 1 1 calc R U
H22B H 0.4225 0.5530 -0.0783 0.077 Uiso 1 1 calc R U
C23 C 0.509(2) 0.557(2) 0.0027(14) 0.062(7) Uani 1 1 d . U
H23A H 0.5592 0.6200 -0.0097 0.075 Uiso 1 1 calc R U
H23B H 0.4733 0.5627 0.0420 0.075 Uiso 1 1 calc R U
C24 C 0.551(2) 0.4989(18) 0.0264(11) 0.055(7) Uani 1 1 d . .
H24A H 0.5021 0.4388 0.0444 0.066 Uiso 1 1 calc R U
H24B H 0.5955 0.5305 0.0654 0.066 Uiso 1 1 calc R U
C25 C 0.6389(15) 0.4234(15) -0.0099(11) 0.034(5) Uani 1 1 d . .
C26 C 0.5892(15) 0.4233(14) -0.1595(11) 0.032(5) Uani 1 1 d . .
C27 C 0.6149(15) 0.1634(16) 0.2187(11) 0.036(5) Uani 1 1 d . .
H27 H 0.6466 0.2216 0.2416 0.044 Uiso 1 1 calc R U
C28 C 0.5731(17) 0.0844(16) 0.2613(15) 0.050(6) Uani 1 1 d . .
H28 H 0.5777 0.0885 0.3115 0.060 Uiso 1 1 calc R U
C29 C 0.5261(19) 0.0029(16) 0.2283(16) 0.054(7) Uani 1 1 d . .
H29 H 0.4954 -0.0516 0.2560 0.065 Uiso 1 1 calc R U
C30 C 0.5214(19) -0.004(2) 0.1583(18) 0.056(8) Uani 1 1 d . .
H30 H 0.4906 -0.0627 0.1361 0.068 Uiso 1 1 calc R U
C31 C 0.5638(16) 0.0791(14) 0.1165(12) 0.041(5) Uani 1 1 d . .
C32 C 0.5580(15) 0.0780(15) 0.0385(14) 0.046(6) Uani 1 1 d . .
C33 C 0.5296(17) -0.0004(17) -0.0030(14) 0.051(6) Uani 1 1 d . .
H33 H 0.5122 -0.0580 0.0185 0.061 Uiso 1 1 calc R U
C34 C 0.5269(19) 0.0068(19) -0.0760(14) 0.050(6) Uani 1 1 d . .
H34 H 0.5124 -0.0444 -0.1057 0.059 Uiso 1 1 calc R U
C35 C 0.5461(17) 0.0902(17) -0.1040(14) 0.048(7) Uani 1 1 d . .
H35 H 0.5393 0.0964 -0.1533 0.057 Uiso 1 1 calc R U
C36 C 0.5750(18) 0.1642(18) -0.0597(14) 0.052(7) Uani 1 1 d . .
H36 H 0.5926 0.2223 -0.0805 0.063 Uiso 1 1 calc R U
C37 C 0.1642(15) 0.4403(13) 0.6110(11) 0.039(5) Uani 1 1 d . .
H37 H 0.1173 0.4566 0.5951 0.047 Uiso 1 1 calc R U
C38 C 0.2138(15) 0.4346(15) 0.5448(11) 0.037(5) Uani 1 1 d . .
H38 H 0.2608 0.4176 0.5591 0.045 Uiso 1 1 calc R U
C39 C 0.142(2) 0.3585(17) 0.4943(15) 0.068(8) Uani 1 1 d . .
H39A H 0.0962 0.3756 0.4786 0.082 Uiso 1 1 calc R U
H39B H 0.1735 0.3530 0.4520 0.082 Uiso 1 1 calc R U
C40 C 0.093(2) 0.2659(18) 0.5338(16) 0.082(11) Uani 1 1 d . .
H40A H 0.1387 0.2492 0.5503 0.099 Uiso 1 1 calc R U
H40B H 0.0493 0.2169 0.5017 0.099 Uiso 1 1 calc R U
C41 C 0.0399(19) 0.2750(17) 0.5986(14) 0.072(8) Uani 1 1 d . .
H41A H -0.0034 0.2952 0.5827 0.086 Uiso 1 1 calc R U
H41B H 0.0044 0.2149 0.6229 0.086 Uiso 1 1 calc R U
C42 C 0.1121(18) 0.3466(14) 0.6490(14) 0.055(6) Uani 1 1 d . .
H42A H 0.1560 0.3266 0.6638 0.067 Uiso 1 1 calc R U
H42B H 0.0814 0.3523 0.6918 0.067 Uiso 1 1 calc R U
C43 C 0.2281(14) 0.5145(14) 0.6612(12) 0.033(5) Uani 1 1 d . .
C44 C 0.2605(17) 0.5245(14) 0.5073(12) 0.039(5) Uani 1 1 d . .
C45 C 0.5057(17) 0.7642(18) 0.8875(12) 0.045(6) Uani 1 1 d . .
H45 H 0.4490 0.7465 0.9107 0.054 Uiso 1 1 calc R U
C46 C 0.5857(18) 0.7975(18) 0.9279(13) 0.052(7) Uani 1 1 d . .
H46 H 0.5844 0.7996 0.9781 0.063 Uiso 1 1 calc R U
C47 C 0.6657(19) 0.827(2) 0.8917(16) 0.052(7) Uani 1 1 d . .
H47 H 0.7215 0.8539 0.9180 0.062 Uiso 1 1 calc R U
C48 C 0.6709(18) 0.8194(18) 0.8209(16) 0.054(7) Uani 1 1 d . .
H48 H 0.7279 0.8388 0.7976 0.065 Uiso 1 1 calc R U
C49 C 0.5874(15) 0.7815(16) 0.7837(14) 0.048(6) Uani 1 1 d . .
C50 C 0.5852(14) 0.7680(16) 0.7074(15) 0.048(6) Uani 1 1 d . .
C51 C 0.6639(16) 0.8087(17) 0.6674(13) 0.045(6) Uani 1 1 d . .
H51 H 0.7225 0.8453 0.6888 0.054 Uiso 1 1 calc R U
C52 C 0.6556(18) 0.7949(19) 0.5950(17) 0.054(7) Uani 1 1 d . .
H52 H 0.7092 0.8228 0.5662 0.065 Uiso 1 1 calc R U
C53 C 0.5683(16) 0.7397(18) 0.5630(15) 0.056(7) Uani 1 1 d . .
H53 H 0.5611 0.7315 0.5132 0.067 Uiso 1 1 calc R U
C54 C 0.4939(17) 0.6985(17) 0.6090(12) 0.042(5) Uani 1 1 d . .
H54 H 0.4352 0.6571 0.5896 0.050 Uiso 1 1 calc R U
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
O2 U1 O1 176.3(8) . .
O2 U1 O7 90.0(6) . .
O1 U1 O7 87.0(6) . .
O2 U1 O9 87.3(6) . 3
O1 U1 O9 92.1(7) . 3
O7 U1 O9 118.3(5) . 3
O2 U1 O8 87.4(7) . .
O1 U1 O8 89.0(7) . .
O7 U1 O8 53.0(5) . .
O9 U1 O8 65.3(5) 3 .
O2 U1 O10 84.6(6) . 3
O1 U1 O10 97.9(7) . 3
O7 U1 O10 169.9(5) . 3
O9 U1 O10 53.0(5) 3 3
O8 U1 O10 118.0(5) . 3
O2 U1 N2 79.9(6) . .
O1 U1 N2 101.1(7) . .
O7 U1 N2 69.5(5) . .
O9 U1 N2 165.2(5) 3 .
O8 U1 N2 121.0(6) . .
O10 U1 N2 117.7(6) 3 .
O2 U1 N1 106.5(8) . .
O1 U1 N1 77.0(7) . .
O7 U1 N1 122.6(6) . .
O9 U1 N1 117.1(6) 3 .
O8 U1 N1 165.8(6) . .
O10 U1 N1 67.3(6) 3 .
N2 U1 N1 60.6(6) . .
O4 U2 O3 178.2(7) . .
O4 U2 O14 89.9(6) . 3_665
O3 U2 O14 88.7(6) . 3_665
O4 U2 O12 87.9(5) . .
O3 U2 O12 91.7(7) . .
O14 U2 O12 119.5(5) 3_665 .
O4 U2 O13 89.0(6) . 3_665
O3 U2 O13 89.2(6) . 3_665
O14 U2 O13 53.0(5) 3_665 3_665
O12 U2 O13 66.5(5) . 3_665
O4 U2 O11 83.6(5) . .
O3 U2 O11 97.5(6) . .
O14 U2 O11 169.7(5) 3_665 .
O12 U2 O11 52.3(5) . .
O13 U2 O11 118.6(5) 3_665 .
O4 U2 N3 77.9(6) . .
O3 U2 N3 102.7(7) . .
O14 U2 N3 68.9(5) 3_665 .
O12 U2 N3 163.8(5) . .
O13 U2 N3 120.4(5) 3_665 .
O11 U2 N3 117.3(5) . .
O4 U2 N4 105.3(6) . .
O3 U2 N4 76.4(7) . .
O14 U2 N4 121.1(5) 3_665 .
O12 U2 N4 117.5(5) . .
O13 U2 N4 164.9(6) 3_665 .
O11 U2 N4 68.6(5) . .
N3 U2 N4 60.1(6) . .
O6 U3 O5 177.3(7) . .
O6 U3 O17 91.7(7) . 3_565
O5 U3 O17 88.2(7) . 3_565
O6 U3 O16 88.3(6) . .
O5 U3 O16 89.2(7) . .
O17 U3 O16 65.8(5) 3_565 .
O6 U3 O18 97.7(6) . 3_565
O5 U3 O18 84.5(6) . 3_565
O17 U3 O18 53.1(5) 3_565 3_565
O16 U3 O18 118.7(5) . 3_565
O6 U3 O15 88.2(7) . .
O5 U3 O15 89.4(7) . .
O17 U3 O15 118.2(5) 3_565 .
O16 U3 O15 52.4(5) . .
O18 U3 O15 169.4(5) 3_565 .
O6 U3 N5 76.9(6) . .
O5 U3 N5 105.6(7) . .
O17 U3 N5 116.6(6) 3_565 .
O16 U3 N5 164.9(6) . .
O18 U3 N5 66.9(6) 3_565 .
O15 U3 N5 123.3(6) . .
O6 U3 N6 103.3(7) . .
O5 U3 N6 77.2(7) . .
O17 U3 N6 163.3(6) 3_565 .
O16 U3 N6 121.2(6) . .
O18 U3 N6 116.5(6) 3_565 .
O15 U3 N6 70.2(6) . .
N5 U3 N6 61.1(7) . .
C7 O7 U1 92.6(13) . .
C7 O8 U1 92.3(14) . .
C8 O9 U1 93.0(12) . 2_554
C8 O10 U1 92.7(12) . 2_554
C25 O11 U2 94.3(12) . .
C25 O12 U2 93.2(13) . .
C26 O13 U2 93.1(13) . 2_654
C26 O14 U2 92.5(11) . 2_654
C43 O15 U3 93.0(14) . .
C43 O16 U3 95.6(13) . .
C44 O17 U3 95.0(13) . 2_664
C44 O18 U3 94.3(14) . 2_664
C13 N1 C9 115.3(19) . .
C13 N1 U1 123.6(16) . .
C9 N1 U1 118.4(14) . .
C18 N2 C14 118(2) . .
C18 N2 U1 118.5(15) . .
C14 N2 U1 122.6(16) . .
C31 N3 C27 116.3(18) . .
C31 N3 U2 124.1(14) . .
C27 N3 U2 119.3(14) . .
C36 N4 C32 117(2) . .
C36 N4 U2 117.4(14) . .
C32 N4 U2 121.5(15) . .
C49 N5 C45 118(2) . .
C49 N5 U3 123.6(17) . .
C45 N5 U3 117.5(14) . .
C54 N6 C50 119(2) . .
C54 N6 U3 119.2(15) . .
C50 N6 U3 121.0(16) . .
C6 C1 C2 112(2) . .
C6 C1 C7 109.9(19) . .
C2 C1 C7 111.6(18) . .
C6 C1 H1 107.8 . .
C2 C1 H1 107.8 . .
C7 C1 H1 107.8 . .
C1 C2 C8 112.2(18) . .
C1 C2 C3 110.2(17) . .
C8 C2 C3 106.9(19) . .
C1 C2 H2 109.2 . .
C8 C2 H2 109.2 . .
C3 C2 H2 109.2 . .
C2 C3 C4 110.0(17) . .
C2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
C2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C5 C4 C3 114(2) . .
C5 C4 H4A 108.9 . .
C3 C4 H4A 108.9 . .
C5 C4 H4B 108.9 . .
C3 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C4 C5 C6 111(3) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C1 C6 C5 110(2) . .
C1 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
C1 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
O8 C7 O7 122(2) . .
O8 C7 C1 119(2) . .
O7 C7 C1 119(2) . .
O10 C8 O9 120.0(19) . .
O10 C8 C2 119.3(19) . .
O9 C8 C2 120.6(18) . .
C10 C9 N1 124(2) . .
C10 C9 H9 118.0 . .
N1 C9 H9 118.0 . .
C11 C10 C9 119(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 120(2) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 119(2) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N1 C13 C12 123(2) . .
N1 C13 C14 114(2) . .
C12 C13 C14 123(2) . .
N2 C14 C15 121(2) . .
N2 C14 C13 118(2) . .
C15 C14 C13 121(2) . .
C14 C15 C16 120(2) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C17 C16 C15 117(2) . .
C17 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C16 C17 C18 117(2) . .
C16 C17 H17 121.4 . .
C18 C17 H17 121.4 . .
N2 C18 C17 126(2) . .
N2 C18 H18 116.8 . .
C17 C18 H18 116.8 . .
C20 C19 C25 111.1(18) . .
C20 C19 C24 110(2) . .
C25 C19 C24 107.6(18) . .
C20 C19 H19 109.3 . .
C25 C19 H19 109.3 . .
C24 C19 H19 109.3 . .
C19 C20 C21 111(2) . .
C19 C20 C26 109.9(19) . .
C21 C20 C26 109(2) . .
C19 C20 H20 109.0 . .
C21 C20 H20 109.0 . .
C26 C20 H20 109.0 . .
C22 C21 C20 110(2) . .
C22 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 111(3) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 110(2) . .
C24 C23 H23A 109.6 . .
C22 C23 H23A 109.6 . .
C24 C23 H23B 109.6 . .
C22 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C23 C24 C19 110.4(19) . .
C23 C24 H24A 109.6 . .
C19 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C19 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
O11 C25 O12 117(2) . .
O11 C25 C19 123.1(19) . .
O12 C25 C19 119.7(19) . .
O13 C26 O14 121.1(19) . .
O13 C26 C20 120(2) . .
O14 C26 C20 118.7(18) . .
N3 C27 C28 124(2) . .
N3 C27 H27 117.9 . .
C28 C27 H27 117.9 . .
C29 C28 C27 117(3) . .
C29 C28 H28 121.4 . .
C27 C28 H28 121.4 . .
C30 C29 C28 122(3) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C29 C30 C31 119(3) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N3 C31 C30 121(2) . .
N3 C31 C32 116.2(18) . .
C30 C31 C32 123(2) . .
N4 C32 C33 122(2) . .
N4 C32 C31 113.7(19) . .
C33 C32 C31 124(2) . .
C34 C33 C32 119(2) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C35 C34 C33 118(2) . .
C35 C34 H34 121.0 . .
C33 C34 H34 121.0 . .
C36 C35 C34 119(3) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
N4 C36 C35 125(2) . .
N4 C36 H36 117.6 . .
C35 C36 H36 117.6 . .
C43 C37 C38 112.4(18) . .
C43 C37 C42 110.9(18) . .
C38 C37 C42 111.4(18) . .
C43 C37 H37 107.3 . .
C38 C37 H37 107.3 . .
C42 C37 H37 107.3 . .
C44 C38 C37 110.7(18) . .
C44 C38 C39 109.7(19) . .
C37 C38 C39 109.1(19) . .
C44 C38 H38 109.1 . .
C37 C38 H38 109.1 . .
C39 C38 H38 109.1 . .
C40 C39 C38 109(2) . .
C40 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
C40 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
C39 C40 C41 109(2) . .
C39 C40 H40A 109.9 . .
C41 C40 H40A 109.9 . .
C39 C40 H40B 109.9 . .
C41 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
C42 C41 C40 107(2) . .
C42 C41 H41A 110.3 . .
C40 C41 H41A 110.3 . .
C42 C41 H41B 110.3 . .
C40 C41 H41B 110.3 . .
H41A C41 H41B 108.5 . .
C41 C42 C37 109(2) . .
C41 C42 H42A 109.8 . .
C37 C42 H42A 109.8 . .
C41 C42 H42B 109.8 . .
C37 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
O16 C43 O15 119(2) . .
O16 C43 C37 120.3(19) . .
O15 C43 C37 121(2) . .
O18 C44 O17 117(2) . .
O18 C44 C38 121(2) . .
O17 C44 C38 122(2) . .
N5 C45 C46 122(2) . .
N5 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C47 C46 C45 117(2) . .
C47 C46 H46 121.7 . .
C45 C46 H46 121.7 . .
C48 C47 C46 124(3) . .
C48 C47 H47 117.9 . .
C46 C47 H47 117.9 . .
C47 C48 C49 116(3) . .
C47 C48 H48 121.9 . .
C49 C48 H48 121.9 . .
N5 C49 C48 123(3) . .
N5 C49 C50 116(2) . .
C48 C49 C50 121(2) . .
C51 C50 N6 122(3) . .
C51 C50 C49 122(2) . .
N6 C50 C49 117(2) . .
C50 C51 C52 118(2) . .
C50 C51 H51 121.0 . .
C52 C51 H51 121.0 . .
C51 C52 C53 121(2) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 116(2) . .
C54 C53 H53 122.1 . .
C52 C53 H53 122.1 . .
N6 C54 C53 124(2) . .
N6 C54 H54 117.9 . .
C53 C54 H54 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.726(13) .
U1 O1 1.748(17) .
U1 O7 2.451(14) .
U1 O9 2.468(14) 3
U1 O8 2.468(14) .
U1 O10 2.478(14) 3
U1 N2 2.620(18) .
U1 N1 2.645(19) .
U2 O4 1.737(12) .
U2 O3 1.764(13) .
U2 O14 2.445(13) 3_665
U2 O12 2.454(13) .
U2 O13 2.456(15) 3_665
U2 O11 2.465(14) .
U2 N3 2.617(15) .
U2 N4 2.658(17) .
U3 O6 1.733(14) .
U3 O5 1.779(17) .
U3 O17 2.449(15) 3_565
U3 O16 2.449(14) .
U3 O18 2.463(17) 3_565
U3 O15 2.475(18) .
U3 N5 2.626(17) .
U3 N6 2.653(18) .
O7 C7 1.27(3) .
O8 C7 1.25(3) .
O9 C8 1.28(3) .
O9 U1 2.468(14) 2_554
O10 C8 1.27(3) .
O10 U1 2.478(14) 2_554
O11 C25 1.24(2) .
O12 C25 1.30(2) .
O13 C26 1.23(2) .
O13 U2 2.456(15) 2_654
O14 C26 1.28(2) .
O14 U2 2.445(12) 2_654
O15 C43 1.29(3) .
O16 C43 1.24(3) .
O17 C44 1.28(3) .
O17 U3 2.449(14) 2_664
O18 C44 1.29(3) .
O18 U3 2.463(17) 2_664
N1 C13 1.35(3) .
N1 C9 1.39(3) .
N2 C18 1.30(3) .
N2 C14 1.36(3) .
N3 C31 1.34(3) .
N3 C27 1.36(3) .
N4 C36 1.32(3) .
N4 C32 1.36(3) .
N5 C49 1.34(3) .
N5 C45 1.38(3) .
N6 C54 1.31(3) .
N6 C50 1.38(3) .
C1 C6 1.51(3) .
C1 C2 1.51(3) .
C1 C7 1.56(3) .
C1 H1 1.0000 .
C2 C8 1.51(3) .
C2 C3 1.53(3) .
C2 H2 1.0000 .
C3 C4 1.54(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.50(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.53(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 C10 1.35(3) .
C9 H9 0.9500 .
C10 C11 1.35(4) .
C10 H10 0.9500 .
C11 C12 1.39(4) .
C11 H11 0.9500 .
C12 C13 1.38(3) .
C12 H12 0.9500 .
C13 C14 1.46(3) .
C14 C15 1.41(3) .
C15 C16 1.44(4) .
C15 H15 0.9500 .
C16 C17 1.39(3) .
C16 H16 0.9500 .
C17 C18 1.41(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.48(3) .
C19 C25 1.50(3) .
C19 C24 1.55(3) .
C19 H19 1.0000 .
C20 C21 1.53(3) .
C20 C26 1.57(3) .
C20 H20 1.0000 .
C21 C22 1.52(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.54(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.53(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C27 C28 1.40(3) .
C27 H27 0.9500 .
C28 C29 1.34(4) .
C28 H28 0.9500 .
C29 C30 1.33(4) .
C29 H29 0.9500 .
C30 C31 1.44(4) .
C30 H30 0.9500 .
C31 C32 1.48(3) .
C32 C33 1.39(3) .
C33 C34 1.39(4) .
C33 H33 0.9500 .
C34 C35 1.38(4) .
C34 H34 0.9500 .
C35 C36 1.37(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C43 1.50(3) .
C37 C38 1.53(3) .
C37 C42 1.54(3) .
C37 H37 1.0000 .
C38 C44 1.49(3) .
C38 C39 1.57(3) .
C38 H38 1.0000 .
C39 C40 1.54(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.56(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.54(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C45 C46 1.39(3) .
C45 H45 0.9500 .
C46 C47 1.36(3) .
C46 H46 0.9500 .
C47 C48 1.35(4) .
C47 H47 0.9500 .
C48 C49 1.40(3) .
C48 H48 0.9500 .
C49 C50 1.46(4) .
C50 C51 1.37(3) .
C51 C52 1.38(4) .
C51 H51 0.9500 .
C52 C53 1.42(4) .
C52 H52 0.9500 .
C53 C54 1.39(3) .
C53 H53 0.9500 .
C54 H54 0.9500 .
