#------------------------------------------------------------------------------
#$Date: 2017-05-02 04:55:00 +0300 (Tue, 02 May 2017) $
#$Revision: 195887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042836.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_7042836
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                90.559(5)
_cell_angle_beta                 97.590(5)
_cell_angle_gamma                94.644(5)
_cell_formula_units_Z            1
_cell_length_a                   12.7767(13)
_cell_length_b                   15.3536(16)
_cell_length_c                   17.0453(16)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.90
_cell_volume                     3302.9(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            74714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.900
_exptl_absorpt_coefficient_mu    1.930
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_refine_diff_density_max         2.236
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15081
_refine_ls_number_restraints     903
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0507
_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)+(0.0873P)²+3.4347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13077
_reflns_number_total             15081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01034f2.cif
_cod_data_source_block           4-aUP-296K
_cod_database_code               7042836
_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 1.0000 0.0000 0.5000 0.03547(8) Uani 1 2 d S U P . .
Br1 Br 0.0862(7) 0.0920(7) 1.2244(5) 0.399(5) Uani 0.5 1 d . . P . .
O1 O 0.9154(4) -0.0845(4) 0.4547(4) 0.1078(19) Uani 1 1 d . U . . .
O2 O 0.9279(4) 0.0938(4) 0.4118(3) 0.1050(19) Uani 1 1 d . U . . .
Br2 Br 0.0221(6) 0.7363(5) 0.4241(5) 0.335(4) Uani 0.5 1 d . . P . .
O3 O 1.0059(3) 0.1875(3) 0.3371(3) 0.0690(11) Uani 1 1 d . U . . .
C15A C 0.8439(13) 0.0399(10) 0.6143(8) 0.067(3) Uani 0.518(11) 1 d . U P A 1
O4 O 0.9102(13) -0.0061(12) 0.6280(9) 0.177(7) Uani 0.518(11) 1 d . U P A 1
O5 O 0.8444(10) 0.0765(8) 0.5544(6) 0.113(5) Uani 0.518(11) 1 d . U P A 1
C15B C 0.7967(13) 0.0072(11) 0.5814(10) 0.072(4) Uani 0.482(11) 1 d . U P A 2
O6 O 0.8882(6) 0.0337(5) 0.5835(4) 0.044(2) Uani 0.482(11) 1 d . U P A 2
O7 O 0.7403(10) -0.0345(12) 0.5254(8) 0.148(8) Uani 0.482(11) 1 d . U P A 2
O8 O 0.6537(3) 0.2255(2) 0.57211(19) 0.0523(8) Uani 1 1 d . U . . .
O9 O 0.4341(3) 0.2103(2) 0.4233(2) 0.0528(8) Uani 1 1 d . U . . .
O11 O 0.4227(3) 0.4755(2) 0.7662(2) 0.0485(7) Uani 1 1 d . U . . .
O10 O 0.6066(2) 0.63935(19) 0.74992(17) 0.0392(6) Uani 1 1 d . U . . .
O12 O 0.1947(3) 0.4529(2) 0.61420(17) 0.0433(7) Uani 1 1 d . U . . .
O13 O 0.1557(3) 0.5981(2) 0.44915(18) 0.0460(7) Uani 1 1 d . U . . .
O14 O 0.7614(3) 0.2020(2) 0.95807(18) 0.0464(7) Uani 1 1 d . U . . .
O15 O 0.5048(2) 0.2777(2) 0.89477(16) 0.0426(7) Uani 1 1 d . U . . .
O16 O 0.3178(2) 0.13371(19) 0.78851(17) 0.0403(6) Uani 1 1 d . U . . .
O17 O 0.1548(3) 0.0018(2) 1.09021(18) 0.0451(7) Uani 1 1 d . U . . .
O18 O 0.3465(3) 0.13753(19) 1.20096(16) 0.0416(7) Uani 1 1 d . U . . .
O19 O 0.6243(2) 0.0647(2) 1.26842(18) 0.0458(7) Uani 1 1 d . U . . .
C21 C 0.8456(3) 0.2213(3) 0.3780(2) 0.0356(8) Uani 1 1 d . U . . .
C20 C 0.9369(4) 0.1656(3) 0.3761(3) 0.0479(10) Uani 1 1 d . U . . .
C22 C 0.7572(4) 0.1923(3) 0.4113(2) 0.0423(9) Uani 1 1 d . U . . .
H22 H 0.7530 0.1376 0.4342 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6756(4) 0.2448(3) 0.4104(2) 0.0430(9) Uani 1 1 d . U . . .
H23 H 0.6146 0.2251 0.4314 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8505(3) 0.3033(3) 0.3442(3) 0.0398(9) Uani 1 1 d . U . . .
H24 H 0.9091 0.3229 0.3202 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7683(4) 0.3550(3) 0.3464(3) 0.0418(9) Uani 1 1 d . U . . .
H25 H 0.7718 0.4106 0.3252 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5936(4) 0.3806(3) 0.3802(3) 0.0472(11) Uani 1 1 d . U . . .
H26A H 0.5273 0.3452 0.3659 0.057 Uiso 1 1 calc R U . . .
H26B H 0.5984 0.4258 0.3412 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5941(3) 0.4229(3) 0.4610(2) 0.0385(9) Uani 1 1 d . U . . .
H27A H 0.5891 0.3779 0.5002 0.046 Uiso 1 1 calc R U . . .
H27B H 0.6601 0.4586 0.4754 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5020(4) 0.4792(3) 0.4605(3) 0.0442(10) Uani 1 1 d . U . . .
H28A H 0.5080 0.5245 0.4217 0.053 Uiso 1 1 calc R U . . .
H28B H 0.4364 0.4434 0.4447 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7533(5) 0.0402(4) 0.6616(4) 0.0696(15) Uani 1 1 d . U . . .
C30 C 0.7957(5) 0.0890(5) 0.7273(4) 0.0737(15) Uani 1 1 d . U . . .
H30 H 0.8655 0.1129 0.7317 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7341(4) 0.1033(4) 0.7886(3) 0.0536(11) Uani 1 1 d . U . . .
H31 H 0.7626 0.1360 0.8337 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6505(6) 0.0062(4) 0.6551(3) 0.0718(16) Uani 1 1 d . U . . .
H32 H 0.6203 -0.0267 0.6105 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5925(4) 0.0210(3) 0.7146(3) 0.0503(11) Uani 1 1 d . U . . .
H33 H 0.5225 -0.0024 0.7101 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5652(4) 0.0832(3) 0.8419(2) 0.0391(9) Uani 1 1 d . U . . .
H34A H 0.4926 0.0846 0.8169 0.047 Uiso 1 1 calc R U . . .
H34B H 0.5870 0.1399 0.8671 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5688(3) 0.0143(3) 0.9050(2) 0.0346(8) Uani 1 1 d . U . . .
H35A H 0.6414 0.0116 0.9294 0.041 Uiso 1 1 calc R U . . .
H35B H 0.5444 -0.0423 0.8806 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5001(4) 0.0341(3) 0.9682(2) 0.0375(9) Uani 1 1 d . U . . .
H36A H 0.5254 0.0905 0.9928 0.045 Uiso 1 1 calc R U . . .
H36B H 0.4280 0.0382 0.9432 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2255(3) 0.6650(3) 0.3061(3) 0.0410(9) Uani 1 1 d . U . . .
H37A H 0.1915 0.6726 0.2525 0.049 Uiso 1 1 calc R U . . .
H37B H 0.1919 0.7006 0.3412 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1694(3) 0.5496(3) 0.3952(2) 0.0354(8) Uani 1 1 d . U . . .
C39 C 0.1963(3) 0.5026(3) 0.2690(2) 0.0356(8) Uani 1 1 d . U . . .
H39 H 0.1424 0.5125 0.2242 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1620(3) 0.4214(3) 0.3172(2) 0.0345(8) Uani 1 1 d . U . . .
H40 H 0.0959 0.3906 0.2916 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1043(3) 0.4130(3) 0.4546(2) 0.0385(9) Uani 1 1 d . U . . .
H41A H 0.0459 0.3728 0.4310 0.046 Uiso 1 1 calc R U . . .
H41B H 0.0760 0.4539 0.4884 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2458(3) 0.2773(3) 0.3432(2) 0.0380(9) Uani 1 1 d . U . . .
H42A H 0.1744 0.2507 0.3278 0.046 Uiso 1 1 calc R U . . .
H42B H 0.2932 0.2460 0.3155 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1998(3) 0.2757(3) 0.4840(2) 0.0352(8) Uani 1 1 d . U . . .
H43 H 0.1337 0.2391 0.4684 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2606(3) 0.2447(3) 0.5618(2) 0.0372(8) Uani 1 1 d . U . . .
H44 H 0.2221 0.1943 0.5830 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3640(3) 0.2316(3) 0.4591(3) 0.0391(8) Uani 1 1 d . U . . .
C46 C 0.2126(3) 0.3860(3) 0.5806(2) 0.0319(7) Uani 1 1 d . U . . .
C47 C 0.4351(4) 0.1762(3) 0.5896(3) 0.0463(10) Uani 1 1 d . U . . .
H47A H 0.4734 0.1418 0.5568 0.056 Uiso 1 1 calc R U . . .
H47B H 0.3969 0.1362 0.6215 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3063(3) 0.3194(3) 0.6971(2) 0.0376(9) Uani 1 1 d . U . . .
H48A H 0.2733 0.3632 0.7245 0.045 Uiso 1 1 calc R U . . .
H48B H 0.2854 0.2628 0.7174 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4914(3) 0.2671(3) 0.7169(2) 0.0353(8) Uani 1 1 d . U . . .
H49 H 0.4705 0.2200 0.7514 0.042 Uiso 1 1 calc R U . . .
C50 C 0.5999(3) 0.3152(3) 0.7511(2) 0.0341(8) Uani 1 1 d . U . . .
H50 H 0.6299 0.2887 0.8002 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4674(3) 0.4118(3) 0.7498(2) 0.0354(8) Uani 1 1 d . U . . .
C52 C 0.6134(4) 0.2520(3) 0.6275(2) 0.0395(9) Uani 1 1 d . U . . .
C53 C 0.6466(3) 0.4690(3) 0.8079(2) 0.0384(9) Uani 1 1 d . U . . .
H53A H 0.6950 0.4408 0.8463 0.046 Uiso 1 1 calc R U . . .
H53B H 0.6072 0.5068 0.8368 0.046 Uiso 1 1 calc R U . . .
C54 C 0.6796(3) 0.6014(3) 0.7313(2) 0.0311(7) Uani 1 1 d . U . . .
C55 C 0.1086(3) 0.0527(3) 0.8884(2) 0.0346(8) Uani 1 1 d . U . . .
H55 H 0.0360 0.0494 0.8609 0.042 Uiso 1 1 calc R U . . .
C56 C 0.1416(3) 0.1435(3) 0.9294(2) 0.0339(8) Uani 1 1 d . U . . .
H56 H 0.0841 0.1823 0.9211 0.041 Uiso 1 1 calc R U . . .
C57 C 0.2517(3) 0.1198(3) 0.8335(2) 0.0324(8) Uani 1 1 d . U . . .
C58 C 0.1485(3) 0.0356(3) 1.0258(2) 0.0351(8) Uani 1 1 d . U . . .
C59 C 0.2824(3) 0.2627(3) 0.9037(2) 0.0359(8) Uani 1 1 d . U . . .
H59A H 0.3111 0.2808 0.8559 0.043 Uiso 1 1 calc R U . . .
H59B H 0.2300 0.3024 0.9133 0.043 Uiso 1 1 calc R U . . .
C60 C 0.1919(3) 0.1887(3) 1.0753(2) 0.0393(9) Uani 1 1 d . U . . .
H60A H 0.1511 0.2383 1.0618 0.047 Uiso 1 1 calc R U . . .
H60B H 0.1698 0.1644 1.1234 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4707(3) 0.2808(2) 0.9577(2) 0.0323(7) Uani 1 1 d . U . . .
C62 C 0.3698(3) 0.1900(2) 1.1521(2) 0.0329(8) Uani 1 1 d . U . . .
C63 C 0.3509(3) 0.2900(2) 1.0494(2) 0.0319(8) Uani 1 1 d . U . . .
H63 H 0.3145 0.3434 1.0524 0.038 Uiso 1 1 calc R U . . .
C64 C 0.4656(3) 0.3018(2) 1.0931(2) 0.0322(8) Uani 1 1 d . U . . .
H64 H 0.4795 0.3580 1.1218 0.039 Uiso 1 1 calc R U . . .
C65 C 0.5524(3) 0.2294(3) 1.2134(2) 0.0388(9) Uani 1 1 d . U . . .
H65A H 0.5246 0.1989 1.2568 0.047 Uiso 1 1 calc R U . . .
H65B H 0.5729 0.2894 1.2309 0.047 Uiso 1 1 calc R U . . .
C66 C 0.6432(3) 0.3158(3) 1.0400(2) 0.0376(8) Uani 1 1 d . U . . .
H66A H 0.6617 0.3665 1.0748 0.045 Uiso 1 1 calc R U . . .
H66B H 0.6652 0.3304 0.9890 0.045 Uiso 1 1 calc R U . . .
C67 C 0.7279(3) 0.2333(3) 1.1564(2) 0.0336(8) Uani 1 1 d . U . . .
H67 H 0.7551 0.2890 1.1831 0.040 Uiso 1 1 calc R U . . .
C68 C 0.8143(3) 0.1676(3) 1.1617(2) 0.0358(8) Uani 1 1 d . U . . .
H68 H 0.8825 0.1941 1.1878 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6748(3) 0.1116(3) 1.2273(2) 0.0350(8) Uani 1 1 d . U . . .
C70 C 0.7603(3) 0.1976(3) 1.0290(2) 0.0351(8) Uani 1 1 d . U . . .
C71 C 0.9043(3) 0.1000(3) 1.0538(3) 0.0395(9) Uani 1 1 d . U . . .
H71A H 0.9193 0.1225 1.0032 0.047 Uiso 1 1 calc R U . . .
H71B H 0.9676 0.1125 1.0916 0.047 Uiso 1 1 calc R U . . .
C72 C 0.8259(3) 0.0197(3) 1.2290(2) 0.0368(8) Uani 1 1 d . U . . .
H72A H 0.9006 0.0364 1.2445 0.044 Uiso 1 1 calc R U . . .
H72B H 0.7979 -0.0059 1.2745 0.044 Uiso 1 1 calc R U . . .
N73 N 0.6337(3) 0.0685(2) 0.77957(18) 0.0326(7) Uani 1 1 d . U . . .
N74 N 0.6829(3) 0.3252(2) 0.37916(19) 0.0364(7) Uani 1 1 d . U . . .
N75 N 0.2085(3) 0.5742(2) 0.3268(2) 0.0381(7) Uani 1 1 d . U . . .
N76 N 0.1484(3) 0.4606(2) 0.39263(19) 0.0372(7) Uani 1 1 d . U . . .
N77 N 0.2741(3) 0.2679(2) 0.4274(2) 0.0378(7) Uani 1 1 d . U . . .
N78 N 0.1797(3) 0.3644(2) 0.50279(19) 0.0345(7) Uani 1 1 d . U . . .
N79 N 0.2678(3) 0.3208(2) 0.61376(19) 0.0347(7) Uani 1 1 d . U . . .
N80 N 0.3603(3) 0.2223(2) 0.5394(2) 0.0419(8) Uani 1 1 d . U . . .
N81 N 0.4195(3) 0.3357(2) 0.7138(2) 0.0364(7) Uani 1 1 d . U . . .
N82 N 0.5110(3) 0.2333(2) 0.6419(2) 0.0421(8) Uani 1 1 d . U . . .
N83 N 0.5736(3) 0.4031(2) 0.7652(2) 0.0367(7) Uani 1 1 d . U . . .
N84 N 0.6640(3) 0.3044(2) 0.6889(2) 0.0391(7) Uani 1 1 d . U . . .
N85 N 0.7074(3) 0.5219(2) 0.7575(2) 0.0373(7) Uani 1 1 d . U . . .
N86 N 0.7494(3) 0.6325(2) 0.6813(2) 0.0349(7) Uani 1 1 d . U . . .
N87 N 0.1187(3) -0.0064(2) 0.9539(2) 0.0375(7) Uani 1 1 d . U . . .
N88 N 0.1852(3) 0.0455(2) 0.8337(2) 0.0353(7) Uani 1 1 d . U . . .
N89 N 0.1664(3) 0.1231(2) 1.0121(2) 0.0376(7) Uani 1 1 d . U . . .
N90 N 0.2311(3) 0.1755(2) 0.89105(19) 0.0347(7) Uani 1 1 d . U . . .
N91 N 0.3020(3) 0.2192(2) 1.09104(19) 0.0354(7) Uani 1 1 d . U . . .
N92 N 0.3666(3) 0.2697(2) 0.96908(18) 0.0342(7) Uani 1 1 d . U . . .
N93 N 0.4698(3) 0.2289(2) 1.14708(17) 0.0312(6) Uani 1 1 d . U . . .
N94 N 0.5302(3) 0.2967(2) 1.02996(19) 0.0351(7) Uani 1 1 d . U . . .
N95 N 0.6457(3) 0.1892(2) 1.1960(2) 0.0378(7) Uani 1 1 d . U . . .
N97 N 0.7010(3) 0.2440(2) 1.07238(19) 0.0353(7) Uani 1 1 d . U . . .
N98 N 0.7725(3) 0.0975(2) 1.2077(2) 0.0367(7) Uani 1 1 d . U . . .
N99 N 0.8193(3) 0.1454(2) 1.0793(2) 0.0376(7) Uani 1 1 d . 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'
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(3) 2_756 .
O1 U1 O6 86.2(3) 2_756 .
O1 U1 O6 93.8(3) . .
O1 U1 O6 93.8(3) 2_756 2_756
O1 U1 O6 86.2(3) . 2_756
O6 U1 O6 180.0 . 2_756
O1 U1 O2 90.0(3) 2_756 2_756
O1 U1 O2 90.0(3) . 2_756
O6 U1 O2 90.0(2) . 2_756
O6 U1 O2 90.0(2) 2_756 2_756
O1 U1 O2 90.0(3) 2_756 .
O1 U1 O2 90.0(3) . .
O6 U1 O2 90.0(2) . .
O6 U1 O2 90.0(2) 2_756 .
O2 U1 O2 180.0 2_756 .
O1 U1 O4 87.0(5) 2_756 .
O1 U1 O4 93.0(5) . .
O2 U1 O4 67.6(3) 2_756 .
O2 U1 O4 112.4(3) . .
O1 U1 O4 93.0(5) 2_756 2_756
O1 U1 O4 87.0(5) . 2_756
O2 U1 O4 112.4(3) 2_756 2_756
O2 U1 O4 67.6(3) . 2_756
O4 U1 O4 180.0 . 2_756
O1 U1 O5 93.1(4) 2_756 2_756
O1 U1 O5 86.9(4) . 2_756
O2 U1 O5 68.7(2) 2_756 2_756
O2 U1 O5 111.3(2) . 2_756
O4 U1 O5 136.3(3) . 2_756
O4 U1 O5 43.7(3) 2_756 2_756
O1 U1 O5 86.9(4) 2_756 .
O1 U1 O5 93.1(4) . .
O2 U1 O5 111.3(2) 2_756 .
O2 U1 O5 68.7(2) . .
O4 U1 O5 43.7(3) . .
O4 U1 O5 136.3(3) 2_756 .
O5 U1 O5 180.0 2_756 .
O1 U1 C15A 87.9(4) 2_756 .
O1 U1 C15A 92.1(4) . .
O2 U1 C15A 89.1(2) 2_756 .
O2 U1 C15A 90.9(2) . .
O4 U1 C15A 21.5(3) . .
O4 U1 C15A 158.5(3) 2_756 .
O5 U1 C15A 157.8(3) 2_756 .
O5 U1 C15A 22.2(3) . .
O1 U1 C15A 92.1(4) 2_756 2_756
O1 U1 C15A 87.9(4) . 2_756
O2 U1 C15A 90.9(2) 2_756 2_756
O2 U1 C15A 89.1(2) . 2_756
O4 U1 C15A 158.5(3) . 2_756
O4 U1 C15A 21.5(3) 2_756 2_756
O5 U1 C15A 22.2(3) 2_756 2_756
O5 U1 C15A 157.8(3) . 2_756
C15A U1 C15A 180.0 . 2_756
C20 O2 U1 148.6(5) . .
O4 C15A O5 114.8(13) . .
O4 C15A C29 122.0(10) . .
O5 C15A C29 122.3(11) . .
O4 C15A U1 55.9(7) . .
O5 C15A U1 59.0(7) . .
C29 C15A U1 166.4(11) . .
C15A O4 U1 102.6(9) . .
C15A O5 U1 98.7(9) . .
O6 C15B O7 126.6(13) . .
O6 C15B C29 108.9(14) . .
O7 C15B C29 124.4(11) . .
C15B O6 U1 127.4(9) . .
C22 C21 C24 119.6(4) . .
C22 C21 C20 121.4(4) . .
C24 C21 C20 119.0(4) . .
O3 C20 O2 125.5(5) . .
O3 C20 C21 119.6(5) . .
O2 C20 C21 114.6(5) . .
C23 C22 C21 119.2(4) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
N74 C23 C22 120.4(4) . .
N74 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C21 119.5(4) . .
C25 C24 H24 120.2 . .
C21 C24 H24 120.2 . .
N74 C25 C24 119.8(4) . .
N74 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
N74 C26 C27 111.7(3) . .
N74 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
N74 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C28 C27 C26 110.6(3) . .
C28 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C28 C28 C27 112.5(5) 2_666 .
C28 C28 H28A 109.1 2_666 .
C27 C28 H28A 109.1 . .
C28 C28 H28B 109.1 2_666 .
C27 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
C32 C29 C30 119.4(5) . .
C32 C29 C15A 137.7(10) . .
C30 C29 C15A 102.9(9) . .
C32 C29 C15B 105.1(8) . .
C30 C29 C15B 135.5(8) . .
C29 C30 C31 120.4(6) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
N73 C31 C30 118.0(6) . .
N73 C31 H31 121.0 . .
C30 C31 H31 121.0 . .
C33 C32 C29 119.2(6) . .
C33 C32 H32 120.4 . .
C29 C32 H32 120.4 . .
N73 C33 C32 121.7(5) . .
N73 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
N73 C34 C35 113.9(3) . .
N73 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
N73 C34 H34B 108.8 . .
C35 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 111.6(3) . .
C34 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C36 C36 C35 113.3(4) 2_657 .
C36 C36 H36A 108.9 2_657 .
C35 C36 H36A 108.9 . .
C36 C36 H36B 108.9 2_657 .
C35 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
N84 C37 N75 113.3(3) 2_666 .
N84 C37 H37A 108.9 2_666 .
N75 C37 H37A 108.9 . .
N84 C37 H37B 108.9 2_666 .
N75 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
O13 C38 N76 125.5(4) . .
O13 C38 N75 126.3(4) . .
N76 C38 N75 108.2(3) . .
N85 C39 N75 115.8(3) 2_666 .
N85 C39 C40 102.6(3) 2_666 .
N75 C39 C40 103.5(3) . .
N85 C39 H39 111.4 2_666 .
N75 C39 H39 111.4 . .
C40 C39 H39 111.4 . .
N76 C40 N86 115.6(3) . 2_666
N76 C40 C39 102.4(3) . .
N86 C40 C39 103.4(3) 2_666 .
N76 C40 H40 111.6 . .
N86 C40 H40 111.6 2_666 .
C39 C40 H40 111.6 . .
N76 C41 N78 113.6(3) . .
N76 C41 H41A 108.8 . .
N78 C41 H41A 108.8 . .
N76 C41 H41B 108.8 . .
N78 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
N77 C42 N86 113.4(3) . 2_666
N77 C42 H42A 108.9 . .
N86 C42 H42A 108.9 2_666 .
N77 C42 H42B 108.9 . .
N86 C42 H42B 108.9 2_666 .
H42A C42 H42B 107.7 . .
N78 C43 N77 114.9(3) . .
N78 C43 C44 103.5(3) . .
N77 C43 C44 103.2(3) . .
N78 C43 H43 111.5 . .
N77 C43 H43 111.5 . .
C44 C43 H43 111.5 . .
N80 C44 N79 114.8(3) . .
N80 C44 C43 103.9(3) . .
N79 C44 C43 102.9(3) . .
N80 C44 H44 111.5 . .
N79 C44 H44 111.5 . .
C43 C44 H44 111.5 . .
O9 C45 N77 126.3(4) . .
O9 C45 N80 125.9(4) . .
N77 C45 N80 107.8(4) . .
O12 C46 N79 126.2(4) . .
O12 C46 N78 125.5(4) . .
N79 C46 N78 108.4(3) . .
N80 C47 N82 113.6(3) . .
N80 C47 H47A 108.8 . .
N82 C47 H47A 108.8 . .
N80 C47 H47B 108.8 . .
N82 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
N81 C48 N79 113.0(3) . .
N81 C48 H48A 109.0 . .
N79 C48 H48A 109.0 . .
N81 C48 H48B 109.0 . .
N79 C48 H48B 109.0 . .
H48A C48 H48B 107.8 . .
N82 C49 N81 115.9(3) . .
N82 C49 C50 103.2(3) . .
N81 C49 C50 103.2(3) . .
N82 C49 H49 111.3 . .
N81 C49 H49 111.3 . .
C50 C49 H49 111.3 . .
N84 C50 N83 115.9(3) . .
N84 C50 C49 103.0(3) . .
N83 C50 C49 103.2(3) . .
N84 C50 H50 111.4 . .
N83 C50 H50 111.4 . .
C49 C50 H50 111.4 . .
O11 C51 N83 125.9(4) . .
O11 C51 N81 126.0(4) . .
N83 C51 N81 108.0(3) . .
O8 C52 N82 127.0(4) . .
O8 C52 N84 125.7(4) . .
N82 C52 N84 107.3(3) . .
N83 C53 N85 113.4(3) . .
N83 C53 H53A 108.9 . .
N85 C53 H53A 108.9 . .
N83 C53 H53B 108.9 . .
N85 C53 H53B 108.9 . .
H53A C53 H53B 107.7 . .
O10 C54 N85 125.8(4) . .
O10 C54 N86 125.6(4) . .
N85 C54 N86 108.6(3) . .
N87 C55 N88 114.7(3) . .
N87 C55 C56 102.8(3) . .
N88 C55 C56 103.5(3) . .
N87 C55 H55 111.7 . .
N88 C55 H55 111.7 . .
C56 C55 H55 111.7 . .
N90 C56 N89 115.2(3) . .
N90 C56 C55 102.9(3) . .
N89 C56 C55 103.7(3) . .
N90 C56 H56 111.5 . .
N89 C56 H56 111.5 . .
C55 C56 H56 111.5 . .
O16 C57 N90 126.0(4) . .
O16 C57 N88 125.4(4) . .
N90 C57 N88 108.6(3) . .
O17 C58 N89 126.1(4) . .
O17 C58 N87 126.2(4) . .
N89 C58 N87 107.8(3) . .
N92 C59 N90 113.4(3) . .
N92 C59 H59A 108.9 . .
N90 C59 H59A 108.9 . .
N92 C59 H59B 108.9 . .
N90 C59 H59B 108.9 . .
H59A C59 H59B 107.7 . .
N91 C60 N89 114.7(3) . .
N91 C60 H60A 108.6 . .
N89 C60 H60A 108.6 . .
N91 C60 H60B 108.6 . .
N89 C60 H60B 108.6 . .
H60A C60 H60B 107.6 . .
O15 C61 N92 126.2(4) . .
O15 C61 N94 125.7(4) . .
N92 C61 N94 108.1(3) . .
O18 C62 N91 126.0(4) . .
O18 C62 N93 126.0(4) . .
N91 C62 N93 108.0(3) . .
N92 C63 N91 115.5(3) . .
N92 C63 C64 102.9(3) . .
N91 C63 C64 103.3(3) . .
N92 C63 H63 111.5 . .
N91 C63 H63 111.5 . .
C64 C63 H63 111.5 . .
N94 C64 N93 115.0(3) . .
N94 C64 C63 103.4(3) . .
N93 C64 C63 103.2(3) . .
N94 C64 H64 111.5 . .
N93 C64 H64 111.5 . .
C63 C64 H64 111.5 . .
N93 C65 N95 113.7(3) . .
N93 C65 H65A 108.8 . .
N95 C65 H65A 108.8 . .
N93 C65 H65B 108.8 . .
N95 C65 H65B 108.8 . .
H65A C65 H65B 107.7 . .
N94 C66 N97 113.4(3) . .
N94 C66 H66A 108.9 . .
N97 C66 H66A 108.9 . .
N94 C66 H66B 108.9 . .
N97 C66 H66B 108.9 . .
H66A C66 H66B 107.7 . .
N97 C67 N95 115.6(3) . .
N97 C67 C68 103.4(3) . .
N95 C67 C68 103.4(3) . .
N97 C67 H67 111.3 . .
N95 C67 H67 111.3 . .
C68 C67 H67 111.3 . .
N98 C68 N99 115.3(3) . .
N98 C68 C67 103.4(3) . .
N99 C68 C67 103.2(3) . .
N98 C68 H68 111.4 . .
N99 C68 H68 111.4 . .
C67 C68 H68 111.4 . .
O19 C69 N98 125.5(4) . .
O19 C69 N95 125.8(4) . .
N98 C69 N95 108.6(3) . .
O14 C70 N97 125.9(4) . .
O14 C70 N99 125.7(4) . .
N97 C70 N99 108.4(3) . .
N87 C71 N99 113.8(3) 2_657 .
N87 C71 H71A 108.8 2_657 .
N99 C71 H71A 108.8 . .
N87 C71 H71B 108.8 2_657 .
N99 C71 H71B 108.8 . .
H71A C71 H71B 107.7 . .
N88 C72 N98 113.9(3) 2_657 .
N88 C72 H72A 108.8 2_657 .
N98 C72 H72A 108.8 . .
N88 C72 H72B 108.8 2_657 .
N98 C72 H72B 108.8 . .
H72A C72 H72B 107.7 . .
C31 N73 C33 121.2(4) . .
C31 N73 C34 119.9(4) . .
C33 N73 C34 118.9(4) . .
C25 N74 C23 121.5(4) . .
C25 N74 C26 119.6(4) . .
C23 N74 C26 118.9(4) . .
C38 N75 C37 122.1(4) . .
C38 N75 C39 111.7(3) . .
C37 N75 C39 123.2(3) . .
C38 N76 C41 123.0(3) . .
C38 N76 C40 113.0(3) . .
C41 N76 C40 123.6(4) . .
C45 N77 C42 122.7(4) . .
C45 N77 C43 112.7(3) . .
C42 N77 C43 123.0(3) . .
C46 N78 C41 121.7(3) . .
C46 N78 C43 112.0(3) . .
C41 N78 C43 123.3(3) . .
C46 N79 C48 122.7(3) . .
C46 N79 C44 112.5(3) . .
C48 N79 C44 123.1(3) . .
C45 N80 C47 122.9(4) . .
C45 N80 C44 112.0(3) . .
C47 N80 C44 123.4(4) . .
C51 N81 C48 122.4(4) . .
C51 N81 C49 111.9(3) . .
C48 N81 C49 123.3(4) . .
C52 N82 C49 113.1(4) . .
C52 N82 C47 122.2(4) . .
C49 N82 C47 124.3(4) . .
C51 N83 C53 122.5(4) . .
C51 N83 C50 112.7(3) . .
C53 N83 C50 123.3(3) . .
C52 N84 C50 113.0(3) . .
C52 N84 C37 122.2(4) . 2_666
C50 N84 C37 124.3(4) . 2_666
C54 N85 C39 113.1(3) . 2_666
C54 N85 C53 122.8(3) . .
C39 N85 C53 124.1(3) 2_666 .
C54 N86 C42 121.5(3) . 2_666
C54 N86 C40 111.4(3) . 2_666
C42 N86 C40 123.1(3) 2_666 2_666
C58 N87 C71 122.6(3) . 2_657
C58 N87 C55 113.1(3) . .
C71 N87 C55 124.2(4) 2_657 .
C57 N88 C72 122.0(3) . 2_657
C57 N88 C55 112.0(3) . .
C72 N88 C55 123.6(3) 2_657 .
C58 N89 C56 112.4(3) . .
C58 N89 C60 123.0(3) . .
C56 N89 C60 124.0(3) . .
C57 N90 C59 123.2(3) . .
C57 N90 C56 112.7(3) . .
C59 N90 C56 123.4(3) . .
C62 N91 C60 123.3(3) . .
C62 N91 C63 112.5(3) . .
C60 N91 C63 123.9(3) . .
C61 N92 C59 121.8(3) . .
C61 N92 C63 112.5(3) . .
C59 N92 C63 123.5(3) . .
C62 N93 C65 120.9(3) . .
C62 N93 C64 111.2(3) . .
C65 N93 C64 120.3(3) . .
C61 N94 C66 123.2(3) . .
C61 N94 C64 112.3(3) . .
C66 N94 C64 124.1(3) . .
C69 N95 C67 112.1(3) . .
C69 N95 C65 123.2(3) . .
C67 N95 C65 123.8(3) . .
C70 N97 C67 112.6(3) . .
C70 N97 C66 122.4(3) . .
C67 N97 C66 122.3(3) . .
C69 N98 C68 112.3(3) . .
C69 N98 C72 123.3(3) . .
C68 N98 C72 124.3(3) . .
C70 N99 C71 121.6(3) . .
C70 N99 C68 111.5(3) . .
C71 N99 C68 123.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.727(4) 2_756
U1 O1 1.727(4) .
U1 O6 2.231(7) .
U1 O6 2.231(7) 2_756
U1 O2 2.253(4) 2_756
U1 O2 2.253(4) .
U1 O4 2.595(10) .
U1 O4 2.595(10) 2_756
U1 O5 2.653(9) 2_756
U1 O5 2.653(9) .
U1 C15A 3.057(11) .
U1 C15A 3.057(11) 2_756
O2 C20 1.268(7) .
O3 C20 1.201(6) .
C15A O4 1.149(15) .
C15A O5 1.170(14) .
C15A C29 1.496(12) .
C15B O6 1.203(17) .
C15B O7 1.25(2) .
C15B C29 1.633(14) .
O8 C52 1.214(5) .
O9 C45 1.212(5) .
O11 C51 1.219(5) .
O10 C54 1.213(5) .
O12 C46 1.223(5) .
O13 C38 1.217(5) .
O14 C70 1.214(5) .
O15 C61 1.213(5) .
O16 C57 1.221(5) .
O17 C58 1.215(5) .
O18 C62 1.213(5) .
O19 C69 1.217(5) .
C21 C22 1.374(6) .
C21 C24 1.390(6) .
C21 C20 1.505(6) .
C22 C23 1.368(6) .
C22 H22 0.9300 .
C23 N74 1.349(6) .
C23 H23 0.9300 .
C24 C25 1.370(6) .
C24 H24 0.9300 .
C25 N74 1.341(6) .
C25 H25 0.9300 .
C26 N74 1.480(5) .
C26 C27 1.516(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.513(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C28 1.493(8) 2_666
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C32 1.364(10) .
C29 C30 1.366(10) .
C30 C31 1.413(8) .
C30 H30 0.9300 .
C31 N73 1.338(6) .
C31 H31 0.9300 .
C32 C33 1.359(7) .
C32 H32 0.9300 .
C33 N73 1.344(6) .
C33 H33 0.9300 .
C34 N73 1.490(4) .
C34 C35 1.514(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.520(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C36 1.515(7) 2_657
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N84 1.444(5) 2_666
C37 N75 1.448(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N76 1.370(6) .
C38 N75 1.372(5) .
C39 N85 1.442(5) 2_666
C39 N75 1.454(6) .
C39 C40 1.565(6) .
C39 H39 0.9800 .
C40 N76 1.452(5) .
C40 N86 1.453(5) 2_666
C40 H40 0.9800 .
C41 N76 1.441(5) .
C41 N78 1.442(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N77 1.445(5) .
C42 N86 1.449(5) 2_666
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N78 1.446(5) .
C43 N77 1.450(5) .
C43 C44 1.547(6) .
C43 H43 0.9800 .
C44 N80 1.443(6) .
C44 N79 1.449(5) .
C44 H44 0.9800 .
C45 N77 1.366(6) .
C45 N80 1.385(6) .
C46 N79 1.357(5) .
C46 N78 1.366(5) .
C47 N80 1.432(6) .
C47 N82 1.456(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N81 1.437(5) .
C48 N79 1.441(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 N82 1.436(5) .
C49 N81 1.450(5) .
C49 C50 1.555(6) .
C49 H49 0.9800 .
C50 N84 1.438(5) .
C50 N83 1.443(5) .
C50 H50 0.9800 .
C51 N83 1.365(5) .
C51 N81 1.373(6) .
C52 N82 1.370(6) .
C52 N84 1.373(6) .
C53 N83 1.442(6) .
C53 N85 1.445(5) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 N85 1.362(5) .
C54 N86 1.374(5) .
C55 N87 1.445(5) .
C55 N88 1.448(5) .
C55 C56 1.554(6) .
C55 H55 0.9800 .
C56 N90 1.445(5) .
C56 N89 1.446(5) .
C56 H56 0.9800 .
C57 N90 1.362(5) .
C57 N88 1.365(5) .
C58 N89 1.373(5) .
C58 N87 1.373(6) .
C59 N92 1.440(5) .
C59 N90 1.443(5) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 N91 1.436(5) .
C60 N89 1.454(5) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 N92 1.366(5) .
C61 N94 1.368(5) .
C62 N91 1.367(5) .
C62 N93 1.379(5) .
C63 N92 1.444(5) .
C63 N91 1.448(5) .
C63 C64 1.549(6) .
C63 H63 0.9800 .
C64 N94 1.446(5) .
C64 N93 1.456(5) .
C64 H64 0.9800 .
C65 N93 1.441(5) .
C65 N95 1.448(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 N94 1.437(5) .
C66 N97 1.450(5) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 N97 1.442(5) .
C67 N95 1.448(5) .
C67 C68 1.550(6) .
C67 H67 0.9800 .
C68 N98 1.446(5) .
C68 N99 1.453(5) .
C68 H68 0.9800 .
C69 N98 1.367(5) .
C69 N95 1.369(5) .
C70 N97 1.361(5) .
C70 N99 1.373(5) .
C71 N87 1.443(5) 2_657
C71 N99 1.447(5) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 N88 1.442(5) 2_657
C72 N98 1.449(5) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
N84 C37 1.444(6) 2_666
N85 C39 1.442(5) 2_666
N86 C42 1.449(5) 2_666
N86 C40 1.453(5) 2_666
N87 C71 1.443(5) 2_657
N88 C72 1.442(5) 2_657
