#------------------------------------------------------------------------------
#$Date: 2017-05-02 03:55:00 +0200 (mar 02 de may de 2017) $
#$Revision: 195887 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/28/7042838.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_7042838
loop_
_publ_author_name
'Xie, Zhen-ni'
'Mei, Lei'
'Wu, Qunyan'
'Hu, Kong-qiu'
'Xia, Liang-Shu'
'Chai, Zhifang'
'Shi, Weiqun'
_publ_section_title
;
 Temperature-induced Reversible Single-Crystal-to-Single-Crystal
 Isomerisation of Uranyl Polyrotaxane: An Exquisite Case of Coordination
 Variability of Uranyl Center
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01034F
_journal_year                    2017
_chemical_formula_sum            'C108 H112 Br2 N52 O34 U'
_chemical_formula_weight         3080.34
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.387(3)
_cell_angle_beta                 98.122(4)
_cell_angle_gamma                94.716(4)
_cell_formula_units_Z            1
_cell_length_a                   12.6946(10)
_cell_length_b                   14.7727(11)
_cell_length_c                   17.0721(12)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      3.00
_cell_volume                     3158.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56722
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    2.018
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_refine_diff_density_max         3.034
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14362
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+42.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12235
_reflns_number_total             14362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01034f2.cif
_cod_data_source_block           6-IMS-170K
_cod_database_code               7042838
_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'
'-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 1.0000 0.5000 0.03407(17) Uani 1 2 d S . P . .
Br1 Br 0.5443(3) 0.6139(3) 0.8790(2) 0.214(2) Uani 1 1 d . . . . .
N9 N 0.1347(5) 0.7133(4) 1.0305(4) 0.0268(13) Uani 1 1 d . . . . .
O7 O 0.2284(19) 0.9652(16) 0.5212(14) 0.113(8) Uani 0.588(18) 1 d . U P A 1
N5 N -0.2768(5) 0.8994(4) 0.7974(4) 0.0274(13) Uani 1 1 d . . . . .
N14 N -0.3394(5) 1.1296(4) 1.0149(4) 0.0276(13) Uani 1 1 d . . . . .
N16 N 0.6981(5) 0.5684(4) 0.3234(4) 0.0279(13) Uani 1 1 d . . . . .
N8 N 0.1977(5) 0.7691(4) 0.9097(4) 0.0271(13) Uani 1 1 d . . . . .
N15 N 0.6335(5) 0.4527(4) 0.3884(4) 0.0254(12) Uani 1 1 d . . . . .
N7 N 0.0266(5) 0.7622(4) 0.8562(4) 0.0245(12) Uani 1 1 d . . . . .
N24 N 0.9161(5) 0.5896(5) 0.2310(4) 0.0305(14) Uani 1 1 d . . . . .
N10 N -0.0307(5) 0.6820(4) 0.9702(4) 0.0267(13) Uani 1 1 d . . . . .
N6 N -0.1507(5) 0.8042(5) 0.8063(4) 0.0284(13) Uani 1 1 d . . . . .
N13 N -0.3794(5) 0.9932(4) 0.9586(4) 0.0297(14) Uani 1 1 d . . . . .
N12 N -0.3182(5) 0.8488(4) 0.9259(4) 0.0285(13) Uani 1 1 d . . . . .
N4 N -0.3207(5) 1.0478(4) 0.8358(4) 0.0269(13) Uani 1 1 d . . . . .
N26 N 0.7450(5) 0.3581(4) 0.3196(4) 0.0287(13) Uani 1 1 d . . . . .
N23 N 1.0717(6) 0.6552(5) 0.2858(4) 0.0335(15) Uani 1 1 d . . . . .
N25 N 0.7786(5) 0.4685(5) 0.2365(4) 0.0292(13) Uani 1 1 d . . . . .
N17 N 0.8280(5) 0.6926(5) 0.3076(4) 0.0311(14) Uani 1 1 d . . . . .
O4 O 0.3717(14) 1.0919(13) 0.5680(9) 0.038(4) Uani 0.412(18) 1 d . U P A 2
N3 N -0.2688(5) 1.1804(4) 0.8954(4) 0.0272(13) Uani 1 1 d . . . . .
N20 N 1.2228(6) 0.7384(4) 0.5684(4) 0.0335(15) Uani 1 1 d . . . . .
N11 N -0.2006(5) 0.7453(4) 0.9301(4) 0.0270(13) Uani 1 1 d . . . . .
C33 C -0.3538(5) 1.0391(5) 1.0298(5) 0.0278(16) Uani 1 1 d . . . . .
N18 N 0.9821(6) 0.7695(5) 0.3520(5) 0.0400(17) Uani 1 1 d . . . . .
N19 N 1.1351(7) 0.7825(5) 0.4548(5) 0.045(2) Uani 1 1 d . . . . .
C45 C 0.6831(6) 0.4939(5) 0.2649(4) 0.0256(14) Uani 1 1 d . . . . .
H45 H 0.6254 0.5041 0.2203 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0691(6) 1.0857(5) 0.8434(4) 0.0249(15) Uani 1 1 d . . . . .
H17A H -0.0056 1.0899 0.8183 0.030 Uiso 1 1 calc R U . . .
H17B H 0.0949 1.1451 0.8692 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6580(6) 0.5445(5) 0.3904(5) 0.0284(16) Uani 1 1 d . . . . .
C41 C 1.0243(6) 0.5784(5) 0.2474(4) 0.0289(16) Uani 1 1 d . . . . .
C18 C 0.0703(6) 1.0142(5) 0.9057(4) 0.0258(15) Uani 1 1 d . . . . .
H18A H 0.1447 1.0092 0.9309 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0429 0.9547 0.8805 0.031 Uiso 1 1 calc R U . . .
C22 C -0.3314(6) 0.9791(5) 0.7740(5) 0.0285(15) Uani 1 1 d . . . . .
H22A H -0.3028 1.0056 0.7274 0.034 Uiso 1 1 calc R U . . .
H22B H -0.4082 0.9606 0.7578 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1273(6) 0.8025(5) 0.8511(4) 0.0255(15) Uani 1 1 d . . . . .
C31 C -0.3941(6) 1.0535(5) 0.8924(5) 0.0285(16) Uani 1 1 d . . . . .
H31 H -0.4699 1.0486 0.8660 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0326(6) 0.6829(5) 0.9063(4) 0.0253(14) Uani 1 1 d . . . . .
H28 H 0.0187 0.6251 0.8743 0.030 Uiso 1 1 calc R U . . .
C23 C -0.1802(6) 0.8846(5) 0.7759(4) 0.0266(15) Uani 1 1 d . . . . .
N2 N 0.8178(8) 0.6757(5) 0.6210(5) 0.054(3) Uani 1 1 d . . . . .
C46 C 0.6523(6) 0.4115(5) 0.3148(5) 0.0276(15) Uani 1 1 d . . . . .
H46 H 0.5864 0.3759 0.2882 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0028(6) 1.0363(5) 0.9683(4) 0.0265(15) Uani 1 1 d . . . . .
H19A H -0.0705 1.0443 0.9423 0.032 Uiso 1 1 calc R U . . .
H19B H 0.0323 1.0948 0.9945 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0916(8) 1.0154(5) 0.7186(5) 0.0343(18) Uani 1 1 d . . . . .
H14 H 0.0202 0.9893 0.7165 0.041 Uiso 1 1 calc R U . . .
C32 C -0.3612(6) 1.1487(5) 0.9316(4) 0.0259(15) Uani 1 1 d . . . . .
H32 H -0.4198 1.1902 0.9205 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8929(6) 0.6803(5) 0.2453(4) 0.0287(16) Uani 1 1 d . . . . .
H40 H 0.8622 0.7089 0.1951 0.034 Uiso 1 1 calc R U . . .
C20 C -0.2213(6) 1.2736(5) 0.9041(5) 0.0288(16) Uani 1 1 d . . . . .
H20A H -0.1939 1.2915 0.8545 0.035 Uiso 1 1 calc R U . . .
H20B H -0.2773 1.3141 0.9123 0.035 Uiso 1 1 calc R U . . .
C30 C -0.3180(6) 0.8263(5) 0.8433(4) 0.0252(14) Uani 1 1 d . . . . .
H30 H -0.3893 0.7989 0.8178 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0022(7) 0.7289(5) 0.2789(5) 0.0321(17) Uani 1 1 d . . . . .
H39 H 1.0258 0.7762 0.2419 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1502(6) 0.6947(5) 0.9501(4) 0.0240(14) Uani 1 1 d . . . . .
H27 H 0.1878 0.6383 0.9460 0.029 Uiso 1 1 calc R U . . .
C36 C -0.1458(6) 0.6672(5) 0.9603(5) 0.0290(16) Uani 1 1 d . . . . .
H36A H -0.1682 0.6509 1.0120 0.035 Uiso 1 1 calc R U . . .
H36B H -0.1686 0.6149 0.9235 0.035 Uiso 1 1 calc R U . . .
C47 C 0.8135(6) 0.3901(5) 0.2689(4) 0.0266(15) Uani 1 1 d . . . . .
C2 C 0.6485(8) 0.7748(6) 0.6263(5) 0.043(2) Uani 1 1 d . . . . .
C43 C 0.8399(6) 0.5224(6) 0.1869(4) 0.0309(16) Uani 1 1 d . . . . .
H43A H 0.7907 0.5539 0.1481 0.037 Uiso 1 1 calc R U . . .
H43B H 0.8789 0.4819 0.1570 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7317(8) 0.8076(6) 0.5876(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.7300 0.8645 0.5622 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0299(6) 0.7030(5) 1.0417(4) 0.0260(15) Uani 1 1 d . . . . .
C26 C 0.3100(6) 0.8015(5) 0.9227(5) 0.0306(16) Uani 1 1 d . . . . .
H26A H 0.3295 0.8268 0.8726 0.037 Uiso 1 1 calc R U . . .
H26B H 0.3525 0.7490 0.9358 0.037 Uiso 1 1 calc R U . . .
C34 C -0.4024(6) 0.8963(5) 0.9527(5) 0.0312(16) Uani 1 1 d . . . . .
H34A H -0.4691 0.8823 0.9154 0.037 Uiso 1 1 calc R U . . .
H34B H -0.4150 0.8733 1.0051 0.037 Uiso 1 1 calc R U . . .
C35 C -0.2597(6) 0.7918(5) 0.9749(5) 0.0279(15) Uani 1 1 d . . . . .
C24 C -0.0576(6) 0.7627(6) 0.7892(4) 0.0298(16) Uani 1 1 d . . . . .
H24A H -0.0290 0.7955 0.7454 0.036 Uiso 1 1 calc R U . . .
H24B H -0.0791 0.6992 0.7709 0.036 Uiso 1 1 calc R U . . .
C29 C -0.2316(6) 0.7576(5) 0.8473(5) 0.0272(15) Uani 1 1 d . . . . .
H29 H -0.2608 0.6989 0.8199 0.033 Uiso 1 1 calc R U . . .
C54 C 1.2346(7) 0.7581(5) 0.4327(5) 0.0364(19) Uani 1 1 d . . . . .
H54 H 1.2728 0.8103 0.4086 0.044 Uiso 1 1 calc R U . . .
C55 C 1.2985(7) 0.7317(5) 0.5134(5) 0.0310(17) Uani 1 1 d . . . . .
H55 H 1.3640 0.7739 0.5286 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2506(6) 1.1236(5) 0.8364(4) 0.0230(14) Uani 1 1 d . . . . .
C15 C 0.2377(7) 1.1047(6) 0.7858(5) 0.0362(19) Uani 1 1 d . . . . .
H15 H 0.2689 1.1407 0.8307 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7161(7) 0.6621(5) 0.3024(5) 0.0338(17) Uani 1 1 d . . . . .
H42A H 0.6825 0.7005 0.3379 0.041 Uiso 1 1 calc R U . . .
H42B H 0.6809 0.6701 0.2476 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8783(7) 0.7492(5) 0.3671(5) 0.0339(18) Uani 1 1 d . . . . .
C4 C 0.8161(9) 0.7570(6) 0.5867(6) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.8747 0.7795 0.5614 0.058 Uiso 1 1 calc R U . . .
C52 C 1.1316(8) 0.7754(6) 0.5354(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.5546(8) 0.8261(7) 0.6304(6) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.3433(19) 1.0287(13) 0.6119(12) 0.025(4) Uani 0.412(18) 1 d . U P A 2
C50 C 1.0585(9) 0.8291(5) 0.4028(7) 0.050(3) Uani 1 1 d . . . . .
H50A H 1.0194 0.8666 0.4354 0.060 Uiso 1 1 calc R U . . .
H50B H 1.0974 0.8707 0.3695 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2959(9) 1.0893(9) 0.7256(7) 0.062(4) Uani 1 1 d . . . . .
H16 H 0.3673 1.1154 0.7284 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2503(12) 1.0359(7) 0.6611(7) 0.064(4) Uani 1 1 d . . . . .
C6 C 0.6535(9) 0.6932(6) 0.6636(5) 0.048(3) Uani 1 1 d . . . . .
H6 H 0.5982 0.6716 0.6926 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9065(10) 0.6207(8) 0.6147(8) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.9072 0.5728 0.6550 0.081 Uiso 1 1 calc R U . . .
H7B H 0.9744 0.6596 0.6262 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1477(12) 0.9984(6) 0.6589(6) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.1156 0.9605 0.6154 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8998(9) 0.5771(7) 0.5345(7) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.9031 0.6239 0.4935 0.067 Uiso 1 1 calc R U . . .
H8B H 0.8323 0.5381 0.5217 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7375(11) 0.6434(7) 0.6593(6) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.7396 0.5856 0.6834 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9960(10) 0.5202(9) 0.5388(7) 0.064(3) Uani 1 1 d . . . . .
H9A H 1.0622 0.5591 0.5574 0.076 Uiso 1 1 calc R U . . .
H9B H 0.9890 0.4713 0.5775 0.076 Uiso 1 1 calc R U . . .
O5 O 0.3657(15) 0.9502(11) 0.6029(11) 0.052(5) Uani 0.412(18) 1 d . U P A 2
N22 N 1.2291(5) 0.6765(4) 0.3850(4) 0.0293(14) Uani 1 1 d . . . . .
C53 C 1.1875(7) 0.6714(6) 0.3019(5) 0.0343(18) Uani 1 1 d . . . . .
H53A H 1.2198 0.6219 0.2768 0.041 Uiso 1 1 calc R U . . .
H53B H 1.2095 0.7290 0.2771 0.041 Uiso 1 1 calc R U . . .
N21 N 1.3249(5) 0.6409(4) 0.4972(4) 0.0289(14) Uani 1 1 d . . . . .
C56 C 1.2911(6) 0.6125(5) 0.4204(4) 0.0260(15) Uani 1 1 d . . . . .
C48 C 0.5944(6) 0.4043(5) 0.4525(4) 0.0276(15) Uani 1 1 d . . . . .
H48A H 0.5365 0.3584 0.4303 0.033 Uiso 1 1 calc R U . . .
H48B H 0.5632 0.4476 0.4854 0.033 Uiso 1 1 calc R U . . .
C49 C 0.7460(7) 0.2665(5) 0.3468(5) 0.0371(19) Uani 1 1 d . . . . .
H49A H 0.7962 0.2344 0.3195 0.044 Uiso 1 1 calc R U . . .
H49B H 0.6739 0.2350 0.3325 0.044 Uiso 1 1 calc R U . . .
N1 N 0.1355(5) 1.0682(4) 0.7806(3) 0.0234(12) Uani 1 1 d . . . . .
C11 C 0.2884(18) 1.0052(12) 0.5814(13) 0.051(5) Uani 0.588(18) 1 d . U P A 1
O3 O 0.4985(6) 0.8138(6) 0.6831(4) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.3827(11) 1.0428(11) 0.5807(9) 0.054(4) Uani 0.588(18) 1 d . U P A 1
O1 O 0.5994(8) 1.0575(7) 0.5669(6) 0.079(3) Uani 1 1 d . U . . .
O2 O 0.5320(9) 0.8752(7) 0.5704(7) 0.094(3) Uani 1 1 d . U . . .
O19 O -0.1850(4) 1.1382(4) 0.7921(3) 0.0300(11) Uani 1 1 d . . . . .
O17 O 0.1490(5) 0.8583(4) 0.8026(3) 0.0305(12) Uani 1 1 d . . . . .
O10 O 1.3136(5) 0.5439(4) 0.3889(3) 0.0323(12) Uani 1 1 d . . . . .
O11 O 0.6441(5) 0.5961(4) 0.4442(3) 0.0346(12) Uani 1 1 d . . . . .
O14 O -0.3491(4) 1.0041(4) 1.0945(3) 0.0308(12) Uani 1 1 d . . . . .
O15 O -0.2596(5) 0.7851(4) 1.0461(3) 0.0365(13) Uani 1 1 d . . . . .
O8 O 0.8918(5) 0.3546(4) 0.2531(4) 0.0357(13) Uani 1 1 d . . . . .
O18 O -0.1314(5) 0.9339(4) 0.7341(3) 0.0339(12) Uani 1 1 d . . . . .
O16 O -0.0038(5) 0.7088(4) 1.1048(3) 0.0327(12) Uani 1 1 d . . . . .
O9 O 1.0681(5) 0.5122(4) 0.2308(4) 0.0387(14) Uani 1 1 d . . . . .
O12 O 0.8407(6) 0.7795(4) 0.4221(4) 0.0439(16) Uani 1 1 d . . . . .
O13 O 1.0615(6) 0.7991(5) 0.5692(5) 0.061(2) 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'
Br Br -0.2901 2.4595 '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
O1 U1 O1 180.0 . 2_676
O1 U1 O2 86.9(5) . .
O1 U1 O2 93.1(5) 2_676 .
O1 U1 O2 93.1(5) . 2_676
O1 U1 O2 86.9(5) 2_676 2_676
O2 U1 O2 180.0(6) . 2_676
O1 U1 O6 86.3(5) . .
O1 U1 O6 93.7(5) 2_676 .
O2 U1 O6 92.0(5) . .
O2 U1 O6 88.0(5) 2_676 .
O1 U1 O6 93.7(5) . 2_676
O1 U1 O6 86.3(5) 2_676 2_676
O2 U1 O6 88.0(5) . 2_676
O2 U1 O6 92.0(5) 2_676 2_676
O6 U1 O6 180.0(8) . 2_676
O1 U1 O4 84.4(5) . .
O1 U1 O4 95.6(5) 2_676 .
O2 U1 O4 108.5(5) . .
O2 U1 O4 71.5(5) 2_676 .
O1 U1 O4 95.6(5) . 2_676
O1 U1 O4 84.4(5) 2_676 2_676
O2 U1 O4 71.5(5) . 2_676
O2 U1 O4 108.5(5) 2_676 2_676
O4 U1 O4 180.0 . 2_676
O1 U1 O5 97.6(6) . .
O1 U1 O5 82.4(6) 2_676 .
O2 U1 O5 62.7(5) . .
O2 U1 O5 117.3(5) 2_676 .
O4 U1 O5 48.8(5) . .
O4 U1 O5 131.2(5) 2_676 .
O1 U1 O5 82.4(6) . 2_676
O1 U1 O5 97.6(6) 2_676 2_676
O2 U1 O5 117.3(5) . 2_676
O2 U1 O5 62.7(5) 2_676 2_676
O4 U1 O5 131.2(5) . 2_676
O4 U1 O5 48.8(5) 2_676 2_676
O5 U1 O5 180.0 . 2_676
O1 U1 C10 91.0(6) . 2_676
O1 U1 C10 89.0(6) 2_676 2_676
O2 U1 C10 95.4(4) . 2_676
O2 U1 C10 84.6(4) 2_676 2_676
O4 U1 C10 155.2(5) . 2_676
O4 U1 C10 24.8(5) 2_676 2_676
O5 U1 C10 155.8(5) . 2_676
O5 U1 C10 24.2(5) 2_676 2_676
O1 U1 C10 89.0(6) . .
O1 U1 C10 91.0(6) 2_676 .
O2 U1 C10 84.6(4) . .
O2 U1 C10 95.4(4) 2_676 .
O4 U1 C10 24.8(5) . .
O4 U1 C10 155.2(5) 2_676 .
O5 U1 C10 24.2(5) . .
O5 U1 C10 155.8(5) 2_676 .
C10 U1 C10 180.0 2_676 .
C37 N9 C27 113.2(6) . .
C37 N9 C20 122.3(6) . 2_577
C27 N9 C20 123.7(6) . 2_577
C23 N5 C22 122.5(6) . .
C23 N5 C30 112.7(6) . .
C22 N5 C30 124.8(6) . .
C33 N14 C32 112.6(7) . .
C33 N14 C26 122.8(6) . 2_577
C32 N14 C26 124.6(6) . 2_577
C44 N16 C42 121.7(7) . .
C44 N16 C45 112.0(6) . .
C42 N16 C45 122.6(6) . .
C25 N8 C27 112.7(6) . .
C25 N8 C26 121.9(6) . .
C27 N8 C26 125.1(6) . .
C44 N15 C48 123.0(7) . .
C44 N15 C46 111.9(6) . .
C48 N15 C46 125.1(6) . .
C25 N7 C24 120.5(6) . .
C25 N7 C28 110.8(6) . .
C24 N7 C28 119.4(6) . .
C41 N24 C40 112.4(6) . .
C41 N24 C43 122.8(7) . .
C40 N24 C43 123.2(6) . .
C37 N10 C28 112.3(6) . .
C37 N10 C36 123.0(6) . .
C28 N10 C36 124.6(6) . .
C23 N6 C24 123.6(7) . .
C23 N6 C29 112.7(6) . .
C24 N6 C29 123.0(6) . .
C33 N13 C34 122.7(7) . .
C33 N13 C31 112.6(6) . .
C34 N13 C31 124.2(7) . .
C35 N12 C30 111.6(6) . .
C35 N12 C34 121.6(7) . .
C30 N12 C34 122.1(6) . .
C21 N4 C31 113.0(6) . .
C21 N4 C22 121.8(6) . .
C31 N4 C22 124.2(6) . .
C47 N26 C49 120.5(7) . .
C47 N26 C46 111.0(6) . .
C49 N26 C46 124.2(7) . .
C41 N23 C39 112.1(6) . .
C41 N23 C53 121.2(7) . .
C39 N23 C53 122.2(7) . .
C47 N25 C43 121.4(7) . .
C47 N25 C45 112.9(6) . .
C43 N25 C45 125.4(6) . .
C38 N17 C42 121.8(7) . .
C38 N17 C40 112.8(7) . .
C42 N17 C40 124.5(7) . .
C10 O4 U1 95.9(14) . .
C21 N3 C32 112.7(6) . .
C21 N3 C20 122.2(6) . .
C32 N3 C20 122.6(6) . .
C52 N20 C55 112.8(7) . .
C52 N20 C49 122.7(8) . 2_766
C55 N20 C49 121.9(7) . 2_766
C35 N11 C29 112.0(6) . .
C35 N11 C36 121.8(7) . .
C29 N11 C36 122.1(6) . .
O14 C33 N14 126.9(8) . .
O14 C33 N13 125.1(7) . .
N14 C33 N13 108.0(7) . .
C38 N18 C50 122.4(9) . .
C38 N18 C39 112.9(7) . .
C50 N18 C39 124.6(9) . .
C52 N19 C54 112.7(7) . .
C52 N19 C50 122.6(9) . .
C54 N19 C50 123.2(9) . .
N25 C45 N16 115.9(6) . .
N25 C45 C46 102.8(6) . .
N16 C45 C46 102.1(6) . .
N25 C45 H45 111.8 . .
N16 C45 H45 111.8 . .
C46 C45 H45 111.8 . .
N1 C17 C18 114.1(6) . .
N1 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
N1 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
O11 C44 N16 126.4(7) . .
O11 C44 N15 124.9(7) . .
N16 C44 N15 108.7(7) . .
O9 C41 N23 126.6(8) . .
O9 C41 N24 126.4(7) . .
N23 C41 N24 107.0(7) . .
C17 C18 C19 111.6(6) . .
C17 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
C17 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
N4 C22 N5 113.4(6) . .
N4 C22 H22A 108.9 . .
N5 C22 H22A 108.9 . .
N4 C22 H22B 108.9 . .
N5 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
O17 C25 N8 126.2(7) . .
O17 C25 N7 125.3(7) . .
N8 C25 N7 108.4(6) . .
N4 C31 N13 115.7(6) . .
N4 C31 C32 103.0(6) . .
N13 C31 C32 102.9(6) . .
N4 C31 H31 111.5 . .
N13 C31 H31 111.5 . .
C32 C31 H31 111.5 . .
N10 C28 N7 115.5(6) . .
N10 C28 C27 103.3(6) . .
N7 C28 C27 102.9(6) . .
N10 C28 H28 111.5 . .
N7 C28 H28 111.5 . .
C27 C28 H28 111.5 . .
O18 C23 N6 126.4(7) . .
O18 C23 N5 125.3(7) . .
N6 C23 N5 108.3(6) . .
C4 N2 C5 120.9(10) . .
C4 N2 C7 119.4(11) . .
C5 N2 C7 119.7(10) . .
N15 C46 N26 116.0(6) . .
N15 C46 C45 103.5(6) . .
N26 C46 C45 103.6(6) . .
N15 C46 H46 111.1 . .
N26 C46 H46 111.1 . .
C45 C46 H46 111.1 . .
C18 C19 C19 113.9(7) . 2_577
C18 C19 H19A 108.8 . .
C19 C19 H19A 108.8 2_577 .
C18 C19 H19B 108.8 . .
C19 C19 H19B 108.8 2_577 .
H19A C19 H19B 107.7 . .
N1 C14 C13 120.8(10) . .
N1 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
N14 C32 N3 115.1(6) . .
N14 C32 C31 103.6(6) . .
N3 C32 C31 103.1(6) . .
N14 C32 H32 111.5 . .
N3 C32 H32 111.5 . .
C31 C32 H32 111.5 . .
N24 C40 N17 115.9(6) . .
N24 C40 C39 103.9(6) . .
N17 C40 C39 103.5(6) . .
N24 C40 H40 111.0 . .
N17 C40 H40 111.0 . .
C39 C40 H40 111.0 . .
N9 C20 N3 113.2(6) 2_577 .
N9 C20 H20A 108.9 2_577 .
N3 C20 H20A 108.9 . .
N9 C20 H20B 108.9 2_577 .
N3 C20 H20B 108.9 . .
H20A C20 H20B 107.8 . .
N5 C30 N12 114.8(6) . .
N5 C30 C29 103.4(6) . .
N12 C30 C29 102.5(6) . .
N5 C30 H30 111.8 . .
N12 C30 H30 111.8 . .
C29 C30 H30 111.8 . .
N18 C39 N23 116.6(6) . .
N18 C39 C40 103.1(7) . .
N23 C39 C40 102.7(6) . .
N18 C39 H39 111.2 . .
N23 C39 H39 111.2 . .
C40 C39 H39 111.2 . .
N8 C27 N9 115.9(6) . .
N8 C27 C28 103.0(6) . .
N9 C27 C28 102.2(6) . .
N8 C27 H27 111.6 . .
N9 C27 H27 111.6 . .
C28 C27 H27 111.6 . .
N10 C36 N11 114.0(6) . .
N10 C36 H36A 108.8 . .
N11 C36 H36A 108.8 . .
N10 C36 H36B 108.8 . .
N11 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O8 C47 N25 124.7(7) . .
O8 C47 N26 126.7(7) . .
N25 C47 N26 108.6(6) . .
C6 C2 C3 119.6(10) . .
C6 C2 C1 118.5(10) . .
C3 C2 C1 121.9(8) . .
N25 C43 N24 113.0(6) . .
N25 C43 H43A 109.0 . .
N24 C43 H43A 109.0 . .
N25 C43 H43B 109.0 . .
N24 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C4 C3 C2 118.8(9) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
O16 C37 N10 125.7(7) . .
O16 C37 N9 126.1(7) . .
N10 C37 N9 108.2(6) . .
N8 C26 N14 114.9(6) . 2_577
N8 C26 H26A 108.5 . .
N14 C26 H26A 108.5 2_577 .
N8 C26 H26B 108.5 . .
N14 C26 H26B 108.5 2_577 .
H26A C26 H26B 107.5 . .
N13 C34 N12 113.7(6) . .
N13 C34 H34A 108.8 . .
N12 C34 H34A 108.8 . .
N13 C34 H34B 108.8 . .
N12 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
O15 C35 N11 126.0(7) . .
O15 C35 N12 125.9(8) . .
N11 C35 N12 108.1(7) . .
N6 C24 N7 113.9(6) . .
N6 C24 H24A 108.8 . .
N7 C24 H24A 108.8 . .
N6 C24 H24B 108.8 . .
N7 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
N11 C29 N6 115.4(6) . .
N11 C29 C30 104.3(6) . .
N6 C29 C30 102.8(6) . .
N11 C29 H29 111.3 . .
N6 C29 H29 111.3 . .
C30 C29 H29 111.3 . .
N19 C54 N22 116.1(7) . .
N19 C54 C55 103.1(7) . .
N22 C54 C55 103.2(6) . .
N19 C54 H54 111.3 . .
N22 C54 H54 111.3 . .
C55 C54 H54 111.3 . .
N20 C55 N21 115.5(6) . .
N20 C55 C54 103.3(7) . .
N21 C55 C54 102.6(6) . .
N20 C55 H55 111.6 . .
N21 C55 H55 111.6 . .
C54 C55 H55 111.6 . .
O19 C21 N3 126.0(7) . .
O19 C21 N4 126.3(7) . .
N3 C21 N4 107.7(6) . .
N1 C15 C16 119.6(10) . .
N1 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N16 C42 N17 113.1(6) . .
N16 C42 H42A 109.0 . .
N17 C42 H42A 109.0 . .
N16 C42 H42B 109.0 . .
N17 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
O12 C38 N17 127.6(8) . .
O12 C38 N18 125.2(8) . .
N17 C38 N18 107.2(8) . .
N2 C4 C3 120.8(11) . .
N2 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
O13 C52 N20 127.2(9) . .
O13 C52 N19 125.3(8) . .
N20 C52 N19 107.5(8) . .
O3 C1 O2 124.4(11) . .
O3 C1 C2 121.8(9) . .
O2 C1 C2 113.4(11) . .
O5 C10 O4 122(2) . .
O5 C10 C12 113.3(18) . .
O4 C10 C12 122.1(15) . .
O5 C10 U1 63.3(12) . .
O4 C10 U1 59.3(12) . .
C12 C10 U1 171.9(14) . .
N18 C50 N19 114.1(7) . .
N18 C50 H50A 108.7 . .
N19 C50 H50A 108.7 . .
N18 C50 H50B 108.7 . .
N19 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C15 C16 C12 119.8(11) . .
C15 C16 H16 120.1 . .
C12 C16 H16 120.1 . .
C13 C12 C16 118.8(8) . .
C13 C12 C10 137.1(14) . .
C16 C12 C10 103.7(14) . .
C13 C12 C11 106.3(13) . .
C16 C12 C11 134.9(14) . .
C5 C6 C2 119.9(11) . .
C5 C6 H6 120.0 . .
C2 C6 H6 120.0 . .
N2 C7 C8 112.6(9) . .
N2 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C14 C13 C12 120.2(11) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C7 C8 C9 105.9(10) . .
C7 C8 H8A 110.6 . .
C9 C8 H8A 110.6 . .
C7 C8 H8B 110.6 . .
C9 C8 H8B 110.6 . .
H8A C8 H8B 108.7 . .
N2 C5 C6 119.9(9) . .
N2 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C9 C9 C8 111.2(13) 2_766 .
C9 C9 H9A 109.4 2_766 .
C8 C9 H9A 109.4 . .
C9 C9 H9B 109.4 2_766 .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 O5 U1 92.5(14) . .
C56 N22 C54 112.7(6) . .
C56 N22 C53 121.9(7) . .
C54 N22 C53 123.5(7) . .
N22 C53 N23 113.8(7) . .
N22 C53 H53A 108.8 . .
N23 C53 H53A 108.8 . .
N22 C53 H53B 108.8 . .
N23 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
C56 N21 C55 113.2(6) . .
C56 N21 C48 121.3(6) . 2_766
C55 N21 C48 122.9(6) . 2_766
O10 C56 N22 126.1(7) . .
O10 C56 N21 126.5(7) . .
N22 C56 N21 107.4(7) . .
N15 C48 N21 114.2(6) . 2_766
N15 C48 H48A 108.7 . .
N21 C48 H48A 108.7 2_766 .
N15 C48 H48B 108.7 . .
N21 C48 H48B 108.7 2_766 .
H48A C48 H48B 107.6 . .
N26 C49 N20 112.8(6) . 2_766
N26 C49 H49A 109.0 . .
N20 C49 H49A 109.0 2_766 .
N26 C49 H49B 109.0 . .
N20 C49 H49B 109.0 2_766 .
H49A C49 H49B 107.8 . .
C14 N1 C15 120.7(7) . .
C14 N1 C17 118.2(7) . .
C15 N1 C17 121.1(7) . .
O6 C11 O7 125.3(19) . .
O6 C11 C12 107.3(18) . .
O7 C11 C12 126.1(19) . .
C11 O6 U1 125.1(13) . .
C1 O2 U1 159.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.739(10) .
U1 O1 1.739(10) 2_676
U1 O2 2.241(8) .
U1 O2 2.241(9) 2_676
U1 O6 2.289(13) .
U1 O6 2.289(14) 2_676
U1 O4 2.593(17) .
U1 O4 2.593(17) 2_676
U1 O5 2.681(15) .
U1 O5 2.682(15) 2_676
U1 C10 3.00(2) 2_676
U1 C10 3.00(2) .
N9 C37 1.367(10) .
N9 C27 1.441(9) .
N9 C20 1.452(10) 2_577
O7 C11 1.30(3) .
N5 C23 1.362(10) .
N5 C22 1.445(10) .
N5 C30 1.446(9) .
N14 C33 1.366(10) .
N14 C32 1.443(9) .
N14 C26 1.457(11) 2_577
N16 C44 1.354(10) .
N16 C42 1.439(10) .
N16 C45 1.464(10) .
N8 C25 1.367(9) .
N8 C27 1.438(9) .
N8 C26 1.451(10) .
N15 C44 1.365(10) .
N15 C48 1.436(9) .
N15 C46 1.451(10) .
N7 C25 1.379(10) .
N7 C24 1.452(9) .
N7 C28 1.457(9) .
N24 C41 1.386(10) .
N24 C40 1.423(10) .
N24 C43 1.454(10) .
N10 C37 1.366(10) .
N10 C28 1.443(9) .
N10 C36 1.446(10) .
N6 C23 1.360(10) .
N6 C24 1.439(10) .
N6 C29 1.453(10) .
N13 C33 1.372(11) .
N13 C34 1.437(10) .
N13 C31 1.445(10) .
N12 C35 1.377(10) .
N12 C30 1.447(10) .
N12 C34 1.449(10) .
N4 C21 1.371(9) .
N4 C31 1.441(10) .
N4 C22 1.444(10) .
N26 C47 1.371(10) .
N26 C49 1.434(10) .
N26 C46 1.462(9) .
N23 C41 1.359(10) .
N23 C39 1.452(10) .
N23 C53 1.456(10) .
N25 C47 1.366(10) .
N25 C43 1.431(10) .
N25 C45 1.444(10) .
N17 C38 1.363(11) .
N17 C42 1.445(10) .
N17 C40 1.454(11) .
O4 C10 1.26(3) .
N3 C21 1.363(10) .
N3 C32 1.448(9) .
N3 C20 1.456(10) .
N20 C52 1.371(11) .
N20 C55 1.443(11) .
N20 C49 1.450(11) 2_766
N11 C35 1.364(10) .
N11 C29 1.429(10) .
N11 C36 1.456(9) .
C33 O14 1.218(9) .
N18 C38 1.387(12) .
N18 C50 1.442(11) .
N18 C39 1.446(12) .
N19 C52 1.389(13) .
N19 C54 1.441(13) .
N19 C50 1.443(10) .
C45 C46 1.546(11) .
C45 H45 1.0000 .
C17 N1 1.488(8) .
C17 C18 1.504(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C44 O11 1.231(10) .
C41 O9 1.214(10) .
C18 C19 1.511(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 O17 1.216(9) .
C31 C32 1.553(11) .
C31 H31 1.0000 .
C28 C27 1.568(10) .
C28 H28 1.0000 .
C23 O18 1.216(9) .
N2 C4 1.340(12) .
N2 C5 1.346(16) .
N2 C7 1.456(14) .
C46 H46 1.0000 .
C19 C19 1.533(13) 2_577
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C14 N1 1.338(11) .
C14 C13 1.358(12) .
C14 H14 0.9500 .
C32 H32 1.0000 .
C40 C39 1.541(11) .
C40 H40 1.0000 .
C20 N9 1.452(10) 2_577
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C30 C29 1.550(10) .
C30 H30 1.0000 .
C39 H39 1.0000 .
C27 H27 1.0000 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C47 O8 1.223(9) .
C2 C6 1.369(11) .
C2 C3 1.380(14) .
C2 C1 1.474(16) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C3 C4 1.357(14) .
C3 H3 0.9500 .
C37 O16 1.219(9) .
C26 N14 1.457(11) 2_577
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O15 1.221(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C29 H29 1.0000 .
C54 N22 1.441(11) .
C54 C55 1.565(11) .
C54 H54 1.0000 .
C55 N21 1.443(10) .
C55 H55 1.0000 .
C21 O19 1.210(9) .
C15 N1 1.353(11) .
C15 C16 1.376(13) .
C15 H15 0.9500 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C38 O12 1.210(11) .
C4 H4 0.9500 .
C52 O13 1.200(13) .
C1 O3 1.230(14) .
C1 O2 1.272(12) .
C10 O5 1.23(2) .
C10 C12 1.55(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C16 C12 1.380(19) .
C16 H16 0.9500 .
C12 C13 1.368(19) .
C12 C11 1.58(2) .
C6 C5 1.355(17) .
C6 H6 0.9500 .
C7 C8 1.497(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C13 H13 0.9500 .
C8 C9 1.533(16) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C5 H5 0.9500 .
C9 C9 1.47(2) 2_766
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N22 C56 1.370(10) .
N22 C53 1.441(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
N21 C56 1.372(10) .
N21 C48 1.451(9) 2_766
C56 O10 1.217(9) .
C48 N21 1.451(9) 2_766
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 N20 1.450(11) 2_766
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C11 O6 1.28(2) .
