#------------------------------------------------------------------------------
#$Date: 2017-05-02 03:55:00 +0200 (mar 02 de may de 2017) $
#$Revision: 195887 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/28/7042837.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_7042837
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 H106 Br2 N52 O34 U'
_chemical_formula_weight         3074.29
_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                89.556(2)
_cell_angle_beta                 81.972(2)
_cell_angle_gamma                84.793(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6201(4)
_cell_length_b                   15.5773(6)
_cell_length_c                   17.0824(6)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.88
_cell_volume                     3311.5(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59429
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.884
_exptl_absorpt_coefficient_mu    1.925
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_refine_diff_density_max         7.798
_refine_diff_density_min         -3.108
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15107
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0747
_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)+(0.1384P)²+19.4333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13172
_reflns_number_total             15107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01034f2.cif
_cod_data_source_block           7-aUP-170K
_cod_database_code               7042837
_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 0.5000 0.5000 0.02273(12) Uani 1 2 d S U P . .
N1 N 0.1736(4) 0.1775(3) 0.6181(3) 0.0236(10) Uani 1 1 d . U . . .
C1 C 0.4258(5) 0.3390(4) 0.6206(4) 0.0270(12) Uani 1 1 d . U . . .
Br1 Br 0.5802(3) 0.8874(3) 1.1519(2) 0.1214(14) Uani 0.5 1 d . . P . .
O1 O 0.5971(4) 0.4140(3) 0.4691(3) 0.0356(11) Uani 1 1 d . U . . .
O4 O 0.6508(8) 0.5813(6) 0.5553(5) 0.030(2) Uani 0.507(9) 1 d . U P A 1
O5 O 0.5628(8) 0.5012(6) 0.6417(6) 0.033(2) Uani 0.507(9) 1 d . U P A 1
O6 O 0.6096(7) 0.5289(6) 0.5878(5) 0.024(2) Uani 0.493(9) 1 d . U P A 2
O7 O 0.5207(9) 0.6362(7) 0.6645(7) 0.040(3) Uani 0.493(9) 1 d . U P A 2
O3 O 0.5005(4) 0.3139(3) 0.6556(4) 0.0394(12) Uani 1 1 d . U . . .
N3 N 0.9510(4) 0.2807(3) 0.8509(3) 0.0192(9) Uani 1 1 d . U . . .
C3 C 0.2465(5) 0.3087(4) 0.5847(4) 0.0275(12) Uani 1 1 d . U . . .
H3 H 0.2412 0.3641 0.5610 0.033 Uiso 1 1 calc R U . . .
O9 O 0.8206(3) 0.3634(3) 1.2162(2) 0.0209(8) Uani 1 1 d . U . . .
C9 C -0.0003(5) 0.0217(4) 0.5394(4) 0.0294(13) Uani 1 1 d . U . . .
H02U H 0.0049 -0.0230 0.5806 0.035 Uiso 1 1 calc R U . . .
H02V H -0.0693 0.0573 0.5533 0.035 Uiso 1 1 calc R U . . .
N9 N 0.8708(4) 0.6806(3) 1.2017(3) 0.0221(9) Uani 1 1 d . U . . .
O8 O 1.0029(3) 0.2249(3) 1.0991(2) 0.0237(8) Uani 1 1 d . U . . .
C8 C 0.0912(5) 0.0780(4) 0.5389(4) 0.0269(12) Uani 1 1 d . U . . .
H02I H 0.1606 0.0424 0.5272 0.032 Uiso 1 1 calc R U . . .
H02J H 0.0875 0.1221 0.4970 0.032 Uiso 1 1 calc R U . . .
N8 N 0.8079(4) 0.7434(3) 1.0828(3) 0.0200(9) Uani 1 1 d . U . . .
C7 C 0.0845(6) 0.1216(5) 0.6179(4) 0.0332(14) Uani 1 1 d . U . . .
H02O H 0.0148 0.1568 0.6297 0.040 Uiso 1 1 calc R U . . .
H02P H 0.0884 0.0774 0.6597 0.040 Uiso 1 1 calc R U . . .
N7 N 0.6879(4) 0.6481(3) 1.0910(3) 0.0221(9) Uani 1 1 d . U . . .
C6 C 0.3434(5) 0.2001(4) 0.6528(3) 0.0218(11) Uani 1 1 d . U . . .
H01F H 0.4046 0.1803 0.6767 0.026 Uiso 1 1 calc R U . . .
N6 N 0.6168(4) 0.5157(3) 1.0588(3) 0.0227(10) Uani 1 1 d . U . . .
C5 C 0.2612(5) 0.1490(4) 0.6516(4) 0.0249(11) Uani 1 1 d . U . . .
H02Q H 0.2656 0.0932 0.6745 0.030 Uiso 1 1 calc R U . . .
N5 N 0.6554(4) 0.3886(3) 0.9988(3) 0.0233(10) Uani 1 1 d . U . . .
C4 C 0.1646(5) 0.2563(4) 0.5851(4) 0.0284(12) Uani 1 1 d . U . . .
H4 H 0.1021 0.2754 0.5623 0.034 Uiso 1 1 calc R U . . .
N4 N 0.7835(4) 0.2920(3) 0.9127(3) 0.0222(10) Uani 1 1 d . U . . .
O10 O 0.8924(3) 0.5547(3) 1.2722(3) 0.0247(9) Uani 1 1 d . U . . .
C10 C 0.6385(11) 0.5463(9) 0.6216(8) 0.0227(19) Uani 0.507(9) 1 d . U P A .
N10 N 0.7387(4) 0.5950(3) 1.2174(3) 0.0203(9) Uani 1 1 d . U . . .
O11 O 0.7415(4) 0.7080(3) 0.9697(3) 0.0271(9) Uani 1 1 d . U . . .
C11 C 0.5987(11) 0.5818(9) 0.6455(8) 0.024(2) Uani 0.493(9) 1 d . U P A .
N11 N 0.6868(4) 0.4575(3) 1.1754(3) 0.0190(9) Uani 1 1 d . U . . .
O12 O 0.6430(4) 0.5110(3) 0.9222(3) 0.0305(10) Uani 1 1 d . U . . .
C12 C 0.7037(6) 0.5696(5) 0.6863(4) 0.0374(14) Uani 1 1 d . U . . .
N12 N 0.7248(4) 0.3300(3) 1.1165(3) 0.0197(9) Uani 1 1 d . U . . .
O13 O 0.8240(4) 0.3754(3) 0.8020(2) 0.0243(8) Uani 1 1 d . U . . .
C13 C 0.6773(6) 0.6132(5) 0.7577(5) 0.0387(15) Uani 1 1 d . U . . .
H02Y H 0.6071 0.6407 0.7724 0.046 Uiso 1 1 calc R U . . .
N13 N 0.8564(4) 0.2391(3) 1.0309(3) 0.0195(9) Uani 1 1 d . U . . .
O14 O 0.3434(4) 0.0998(3) 0.4469(3) 0.0280(9) Uani 1 1 d . U . . .
C14 C 0.7537(5) 0.6159(4) 0.8064(4) 0.0270(12) Uani 1 1 d . U . . .
H14 H 0.7358 0.6452 0.8557 0.032 Uiso 1 1 calc R U . . .
N14 N 1.0182(4) 0.2079(3) 0.9640(3) 0.0205(9) Uani 1 1 d . U . . .
O15 O 0.3056(4) -0.0404(3) 0.6143(3) 0.0260(9) Uani 1 1 d . U . . .
C15 C 0.8810(6) 0.5351(4) 0.7174(4) 0.0303(13) Uani 1 1 d . U . . .
H02X H 0.9516 0.5080 0.7037 0.036 Uiso 1 1 calc R U . . .
N15 N 0.2922(4) 0.0730(3) 0.3244(3) 0.0231(10) Uani 1 1 d . U . . .
O16 O 0.0760(4) -0.0199(3) 0.7678(4) 0.0398(12) Uani 1 1 d . U . . .
C16 C 0.8043(7) 0.5306(5) 0.6663(4) 0.0419(16) Uani 1 1 d . U . . .
H02W H 0.8226 0.5002 0.6176 0.050 Uiso 1 1 calc R U . . .
N16 N 0.3558(4) -0.0368(3) 0.3932(3) 0.0230(10) Uani 1 1 d . U . . .
O17 O -0.1135(3) 0.1425(3) 0.7482(3) 0.0251(9) Uani 1 1 d . U . . .
C17 C 0.9339(5) 0.5852(4) 0.8416(3) 0.0224(11) Uani 1 1 d . U . . .
H01K H 0.9240 0.6438 0.8650 0.027 Uiso 1 1 calc R U . . .
H01N H 1.0070 0.5773 0.8114 0.027 Uiso 1 1 calc R U . . .
N17 N 0.3250(4) -0.1298(3) 0.5056(3) 0.0223(10) Uani 1 1 d . U . . .
O19 O -0.1483(4) -0.2694(3) 0.5792(3) 0.0297(9) Uani 1 1 d . U . . .
C19 C 1.0030(5) 0.5326(4) 0.9664(3) 0.0217(11) Uani 1 1 d . U . . .
H01H H 1.0771 0.5283 0.9378 0.026 Uiso 1 1 calc R U . . .
H01I H 0.9871 0.5914 0.9891 0.026 Uiso 1 1 calc R U . . .
N19 N 0.2333(4) -0.2285(3) 0.4341(3) 0.0225(10) Uani 1 1 d . U . . .
O18 O 0.0749(4) -0.2907(3) 0.4320(3) 0.0338(10) Uani 1 1 d . U . . .
C18 C 0.9248(5) 0.5194(4) 0.9078(3) 0.0209(11) Uani 1 1 d . U . . .
H01C H 0.9402 0.4606 0.8850 0.025 Uiso 1 1 calc R U . . .
H01D H 0.8505 0.5244 0.9360 0.025 Uiso 1 1 calc R U . . .
N18 N 0.2347(4) -0.1719(3) 0.6180(3) 0.0196(9) Uani 1 1 d . U . . .
Br2 Br 0.5248(7) 0.7647(5) 0.5606(5) 0.219(3) Uani 0.5 1 d . . P . .
C2 C 0.3365(4) 0.2811(4) 0.6186(3) 0.0201(10) Uani 1 1 d . U . . .
N2 N 0.8537(4) 0.5783(3) 0.7863(3) 0.0172(9) Uani 1 1 d . U . . .
O2 O 0.4117(4) 0.4122(3) 0.5879(3) 0.0395(12) Uani 1 1 d . U . . .
C39 C 0.9479(5) 0.2074(4) 0.9041(3) 0.0190(10) Uani 1 1 d . U . . .
H01J H 0.9587 0.1516 0.8743 0.023 Uiso 1 1 calc R U . . .
C38 C 1.1319(5) 0.1867(4) 0.9503(4) 0.0221(11) Uani 1 1 d . U . . .
H38 H 1.1650 0.1318 0.9619 0.027 Uiso 1 1 calc R U . . .
C37 C -0.2757(5) -0.1621(4) 0.6989(4) 0.0237(12) Uani 1 1 d . U . . .
H02A H -0.3122 -0.1688 0.7535 0.028 Uiso 1 1 calc R U . . .
H02B H -0.3091 -0.1985 0.6637 0.028 Uiso 1 1 calc R U . . .
C36 C -0.1851(4) 0.1029(4) 0.7296(3) 0.0194(10) Uani 1 1 d . U . . .
C35 C -0.1511(5) -0.0262(4) 0.8096(4) 0.0263(12) Uani 1 1 d . U . . .
H02K H -0.2014 -0.0544 0.8493 0.032 Uiso 1 1 calc R U . . .
H02L H -0.1116 0.0125 0.8382 0.032 Uiso 1 1 calc R U . . .
C34 C -0.1096(5) -0.2424(4) 0.6347(3) 0.0219(10) Uani 1 1 d . U . . .
C33 C -0.0994(5) -0.1794(4) 0.7573(3) 0.0205(10) Uani 1 1 d . U . . .
H33 H -0.1301 -0.2051 0.8084 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0111(4) -0.2268(4) 0.7243(3) 0.0200(10) Uani 1 1 d . U . . .
H32 H 0.0326 -0.2742 0.7602 0.024 Uiso 1 1 calc R U . . .
C31 C 0.0322(5) -0.0830(4) 0.7536(4) 0.0241(11) Uani 1 1 d . U . . .
C30 C 0.0718(5) -0.3183(4) 0.5999(4) 0.0258(12) Uani 1 1 d . U . . .
H02C H 0.1109 -0.3571 0.6345 0.031 Uiso 1 1 calc R U . . .
H02D H 0.0326 -0.3544 0.5684 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8343(5) 0.2207(4) 0.9520(3) 0.0192(10) Uani 1 1 d . U . . .
H40 H 0.7948 0.1680 0.9511 0.023 Uiso 1 1 calc R U . . .
C41 C 0.9634(5) 0.2244(3) 1.0378(3) 0.0186(10) Uani 1 1 d . U . . .
C43 C 0.7752(5) 0.2437(4) 1.0997(3) 0.0201(10) Uani 1 1 d . U . . .
H02M H 0.8084 0.2222 1.1461 0.024 Uiso 1 1 calc R U . . .
H02N H 0.7192 0.2054 1.0915 0.024 Uiso 1 1 calc R U . . .
C42 C 0.8499(5) 0.3215(4) 0.8499(3) 0.0188(10) Uani 1 1 d . U . . .
C44 C 0.6726(5) 0.3259(4) 0.9349(3) 0.0254(12) Uani 1 1 d . U . . .
H02E H 0.6291 0.2772 0.9507 0.030 Uiso 1 1 calc R U . . .
H02F H 0.6459 0.3530 0.8879 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6326(4) 0.3664(4) 1.0818(3) 0.0191(10) Uani 1 1 d . U . . .
H01G H 0.5710 0.3298 1.0919 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7515(4) 0.3811(4) 1.1731(3) 0.0172(10) Uani 1 1 d . U . . .
C47 C 0.6060(4) 0.4560(4) 1.1234(3) 0.0196(10) Uani 1 1 d . U . . .
H47 H 0.5318 0.4619 1.1535 0.024 Uiso 1 1 calc R U . . .
C48 C 0.6396(4) 0.4755(4) 0.9862(4) 0.0224(11) Uani 1 1 d . U . . .
C51 C 0.8400(5) 0.6040(4) 1.2332(3) 0.0197(10) Uani 1 1 d . U . . .
C50 C 0.5973(5) 0.6077(4) 1.0681(4) 0.0250(12) Uani 1 1 d . U . . .
H02R H 0.5340 0.6209 1.1088 0.030 Uiso 1 1 calc R U . . .
H02S H 0.5797 0.6330 1.0177 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6820(4) 0.5188(4) 1.2390(3) 0.0190(10) Uani 1 1 d . U . . .
H01R H 0.7130 0.4896 1.2834 0.023 Uiso 1 1 calc R U . . .
H01S H 0.6057 0.5375 1.2580 0.023 Uiso 1 1 calc R U . . .
C52 C 0.6962(4) 0.6662(4) 1.1731(3) 0.0207(10) Uani 1 1 d . U . . .
H01E H 0.6267 0.6934 1.2014 0.025 Uiso 1 1 calc R U . . .
C54 C 0.7455(4) 0.7001(4) 1.0403(3) 0.0205(10) Uani 1 1 d . U . . .
C53 C 0.7852(5) 0.7293(4) 1.1666(3) 0.0214(11) Uani 1 1 d . U . . .
H53 H 0.7598 0.7843 1.1960 0.026 Uiso 1 1 calc R U . . .
C55 C 0.9673(5) 0.7176(4) 1.2173(3) 0.0223(11) Uani 1 1 d . U . . .
H02H H 0.9760 0.7387 1.2679 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1985(5) -0.1729(4) 0.7020(3) 0.0200(10) Uani 1 1 d . U . . .
H01A H 0.2227 -0.2293 0.7236 0.024 Uiso 1 1 calc R U . . .
H01B H 0.2321 -0.1278 0.7279 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2895(4) -0.1069(3) 0.5827(3) 0.0180(10) Uani 1 1 d . U . . .
N24 N -0.1639(4) -0.1924(3) 0.6957(3) 0.0222(9) Uani 1 1 d . U . . .
C26 C 0.2473(5) -0.2492(4) 0.5690(3) 0.0196(10) Uani 1 1 d . U . . .
H26 H 0.2894 -0.2978 0.5925 0.024 Uiso 1 1 calc R U . . .
N26 N -0.2540(4) 0.1306(3) 0.6767(3) 0.0218(10) Uani 1 1 d . U . . .
C25 C 0.3082(4) -0.2181(4) 0.4895(3) 0.0196(10) Uani 1 1 d . U . . .
H25 H 0.3778 -0.2538 0.4741 0.024 Uiso 1 1 calc R U . . .
N25 N -0.2118(4) 0.0242(3) 0.7577(3) 0.0248(10) Uani 1 1 d . U . . .
C28 C 0.1450(5) -0.2664(4) 0.4672(4) 0.0234(11) Uani 1 1 d . U . . .
C27 C 0.2616(5) -0.2193(4) 0.3495(3) 0.0225(11) Uani 1 1 d . U . . .
H01P H 0.2136 -0.2519 0.3222 0.027 Uiso 1 1 calc R U . . .
H01Q H 0.3361 -0.2452 0.3339 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4010(5) -0.0813(4) 0.4569(4) 0.0239(12) Uani 1 1 d . U . . .
H02T H 0.4733 -0.0789 0.4658 0.029 Uiso 1 1 calc R U . . .
N23 N -0.0056(4) -0.2601(3) 0.6490(3) 0.0246(10) Uani 1 1 d . U . . .
C22 C 0.3432(4) -0.0764(4) 0.3197(3) 0.0213(11) Uani 1 1 d . U . . .
H22 H 0.4121 -0.1076 0.2945 0.026 Uiso 1 1 calc R U . . .
N22 N -0.0748(4) -0.0921(3) 0.7682(3) 0.0249(10) Uani 1 1 d . U . . .
C20 C 0.3324(4) 0.0502(4) 0.3940(3) 0.0217(11) Uani 1 1 d . U . . .
N20 N 0.1490(4) -0.2752(3) 0.5467(3) 0.0243(10) Uani 1 1 d . U . . .
C21 C 0.3079(5) 0.0014(4) 0.2691(3) 0.0220(11) Uani 1 1 d . U . . .
H02G H 0.3645 0.0111 0.2235 0.026 Uiso 1 1 calc R U . . .
N21 N 0.0832(4) -0.1582(3) 0.7208(3) 0.0225(10) 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 2_666 .
O1 U1 O6 85.4(3) 2_666 2_666
O1 U1 O6 94.6(3) . 2_666
O1 U1 O6 94.6(3) 2_666 .
O1 U1 O6 85.4(3) . .
O6 U1 O6 180.0 2_666 .
O1 U1 O2 89.8(2) 2_666 .
O1 U1 O2 90.2(2) . .
O6 U1 O2 89.1(3) 2_666 .
O6 U1 O2 90.9(3) . .
O1 U1 O2 90.2(2) 2_666 2_666
O1 U1 O2 89.8(2) . 2_666
O6 U1 O2 90.9(3) 2_666 2_666
O6 U1 O2 89.1(3) . 2_666
O2 U1 O2 180.0(2) . 2_666
O1 U1 O5 91.1(3) 2_666 2_666
O1 U1 O5 88.9(3) . 2_666
O2 U1 O5 113.4(2) . 2_666
O2 U1 O5 66.6(2) 2_666 2_666
O1 U1 O5 88.9(3) 2_666 .
O1 U1 O5 91.1(3) . .
O2 U1 O5 66.6(2) . .
O2 U1 O5 113.4(2) 2_666 .
O5 U1 O5 180.0 2_666 .
O1 U1 O4 89.3(3) 2_666 2_666
O1 U1 O4 90.7(3) . 2_666
O2 U1 O4 65.1(2) . 2_666
O2 U1 O4 114.9(2) 2_666 2_666
O5 U1 O4 48.4(3) 2_666 2_666
O5 U1 O4 131.6(3) . 2_666
O1 U1 O4 90.7(3) 2_666 .
O1 U1 O4 89.3(3) . .
O2 U1 O4 114.9(2) . .
O2 U1 O4 65.1(2) 2_666 .
O5 U1 O4 131.6(3) 2_666 .
O5 U1 O4 48.4(3) . .
O4 U1 O4 180.0 2_666 .
O1 U1 C10 88.4(3) 2_666 2_666
O1 U1 C10 91.6(3) . 2_666
O6 U1 C10 3.0(4) 2_666 2_666
O6 U1 C10 177.0(4) . 2_666
O2 U1 C10 89.4(3) . 2_666
O2 U1 C10 90.6(3) 2_666 2_666
O5 U1 C10 24.2(3) 2_666 2_666
O5 U1 C10 155.8(3) . 2_666
O4 U1 C10 24.3(3) 2_666 2_666
O4 U1 C10 155.7(3) . 2_666
O1 U1 C10 91.6(3) 2_666 .
O1 U1 C10 88.4(3) . .
O6 U1 C10 177.0(4) 2_666 .
O6 U1 C10 3.0(4) . .
O2 U1 C10 90.6(3) . .
O2 U1 C10 89.4(3) 2_666 .
O5 U1 C10 155.8(3) 2_666 .
O5 U1 C10 24.2(3) . .
O4 U1 C10 155.7(3) 2_666 .
O4 U1 C10 24.3(3) . .
C10 U1 C10 180.0 2_666 .
C4 N1 C5 121.5(5) . .
C4 N1 C7 118.7(6) . .
C5 N1 C7 119.7(6) . .
O3 C1 O2 126.5(6) . .
O3 C1 C2 118.2(6) . .
O2 C1 C2 115.2(6) . .
C10 O4 C11 29.2(7) . .
C10 O4 U1 94.5(8) . .
C11 O4 U1 96.5(6) . .
C10 O5 C11 34.5(8) . .
C10 O5 U1 95.0(8) . .
C11 O5 U1 102.8(7) . .
C10 O6 C11 36.0(12) . .
C10 O6 U1 168.2(14) . .
C11 O6 U1 132.3(9) . .
C42 N3 C55 120.9(5) . 2_767
C42 N3 C39 111.1(5) . .
C55 N3 C39 121.2(5) 2_767 .
C4 C3 C2 120.0(6) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C9 C9 C8 112.4(7) 2_556 .
C9 C9 H02U 109.1 2_556 .
C8 C9 H02U 109.1 . .
C9 C9 H02V 109.1 2_556 .
C8 C9 H02V 109.1 . .
H02U C9 H02V 107.9 . .
C51 N9 C55 123.3(5) . .
C51 N9 C53 112.3(5) . .
C55 N9 C53 123.1(5) . .
C7 C8 C9 110.0(5) . .
C7 C8 H02I 109.7 . .
C9 C8 H02I 109.7 . .
C7 C8 H02J 109.7 . .
C9 C8 H02J 109.7 . .
H02I C8 H02J 108.2 . .
C54 N8 C53 112.9(5) . .
C54 N8 C38 122.6(5) . 2_767
C53 N8 C38 122.5(5) . 2_767
N1 C7 C8 110.5(5) . .
N1 C7 H02O 109.5 . .
C8 C7 H02O 109.5 . .
N1 C7 H02P 109.5 . .
C8 C7 H02P 109.5 . .
H02O C7 H02P 108.1 . .
C54 N7 C52 112.1(5) . .
C54 N7 C50 121.3(5) . .
C52 N7 C50 122.0(5) . .
C5 C6 C2 119.3(6) . .
C5 C6 H01F 120.4 . .
C2 C6 H01F 120.4 . .
C48 N6 C50 123.1(5) . .
C48 N6 C47 112.9(5) . .
C50 N6 C47 123.8(5) . .
N1 C5 C6 120.3(6) . .
N1 C5 H02Q 119.8 . .
C6 C5 H02Q 119.8 . .
C48 N5 C44 122.7(5) . .
C48 N5 C46 112.4(5) . .
C44 N5 C46 123.9(5) . .
N1 C4 C3 119.4(6) . .
N1 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C42 N4 C40 112.6(5) . .
C42 N4 C44 123.8(5) . .
C40 N4 C44 123.5(5) . .
O6 C10 C11 108(2) . .
C11 C10 O5 82.0(16) . .
C11 C10 O4 100.1(16) . .
O5 C10 O4 121.4(12) . .
O6 C10 C12 172.8(18) . .
C11 C10 C12 78.6(15) . .
O5 C10 C12 116.7(10) . .
O4 C10 C12 121.1(10) . .
O6 C10 U1 8.7(11) . .
C11 C10 U1 99.4(14) . .
O5 C10 U1 60.8(7) . .
O4 C10 U1 61.2(7) . .
C12 C10 U1 177.1(8) . .
C51 N10 C52 113.0(5) . .
C51 N10 C49 123.3(5) . .
C52 N10 C49 123.7(5) . .
C10 C11 O7 161.7(18) . .
C10 C11 O6 35.9(12) . .
O7 C11 O6 126.2(12) . .
C10 C11 O5 63.5(14) . .
C10 C11 C12 72.1(14) . .
O7 C11 C12 125.8(12) . .
O6 C11 C12 108.0(12) . .
O5 C11 C12 106.3(10) . .
C10 C11 O4 50.7(12) . .
O5 C11 O4 94.1(10) . .
C12 C11 O4 100.0(9) . .
C45 N11 C49 121.4(5) . .
C45 N11 C47 112.0(5) . .
C49 N11 C47 124.1(5) . .
C16 C12 C13 119.7(6) . .
C16 C12 C10 106.6(8) . .
C13 C12 C10 133.4(9) . .
C16 C12 C11 135.3(9) . .
C13 C12 C11 104.9(8) . .
C10 C12 C11 29.3(6) . .
C45 N12 C43 123.0(5) . .
C45 N12 C46 113.0(5) . .
C43 N12 C46 123.5(5) . .
C14 C13 C12 118.9(7) . .
C14 C13 H02Y 120.6 . .
C12 C13 H02Y 120.6 . .
C41 N13 C43 121.2(5) . .
C41 N13 C40 112.4(5) . .
C43 N13 C40 123.3(5) . .
N2 C14 C13 121.5(7) . .
N2 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C41 N14 C38 122.4(5) . .
C41 N14 C39 112.6(5) . .
C38 N14 C39 124.8(5) . .
N2 C15 C16 119.2(7) . .
N2 C15 H02X 120.4 . .
C16 C15 H02X 120.4 . .
C20 N15 C37 121.6(5) . 2_556
C20 N15 C21 111.1(5) . .
C37 N15 C21 123.6(5) 2_556 .
C12 C16 C15 120.0(7) . .
C12 C16 H02W 120.0 . .
C15 C16 H02W 120.0 . .
C20 N16 C22 113.2(5) . .
C20 N16 C23 121.9(5) . .
C22 N16 C23 124.5(5) . .
N2 C17 C18 113.0(4) . .
N2 C17 H01K 109.0 . .
C18 C17 H01K 109.0 . .
N2 C17 H01N 109.0 . .
C18 C17 H01N 109.0 . .
H01K C17 H01N 107.8 . .
C24 N17 C23 121.2(5) . .
C24 N17 C25 112.1(5) . .
C23 N17 C25 123.6(5) . .
C19 C19 C18 113.1(6) 2_767 .
C19 C19 H01H 109.0 2_767 .
C18 C19 H01H 109.0 . .
C19 C19 H01I 109.0 2_767 .
C18 C19 H01I 109.0 . .
H01H C19 H01I 107.8 . .
C28 N19 C27 123.1(5) . .
C28 N19 C25 112.6(5) . .
C27 N19 C25 122.7(5) . .
C17 C18 C19 111.4(4) . .
C17 C18 H01C 109.3 . .
C19 C18 H01C 109.3 . .
C17 C18 H01D 109.3 . .
C19 C18 H01D 109.3 . .
H01C C18 H01D 108.0 . .
C24 N18 C29 122.2(5) . .
C24 N18 C26 112.5(5) . .
C29 N18 C26 122.6(5) . .
C3 C2 C6 119.4(6) . .
C3 C2 C1 120.6(5) . .
C6 C2 C1 119.9(5) . .
C14 N2 C15 120.6(5) . .
C14 N2 C17 118.8(5) . .
C15 N2 C17 120.6(5) . .
C1 O2 U1 140.3(4) . .
N14 C39 N3 115.1(5) . .
N14 C39 C40 103.5(4) . .
N3 C39 C40 103.3(5) . .
N14 C39 H01J 111.5 . .
N3 C39 H01J 111.5 . .
C40 C39 H01J 111.5 . .
N14 C38 N8 114.0(5) . 2_767
N14 C38 H38 123.0 . .
N8 C38 H38 123.0 2_767 .
N24 C37 N15 113.1(5) . 2_556
N24 C37 H02A 109.0 . .
N15 C37 H02A 109.0 2_556 .
N24 C37 H02B 109.0 . .
N15 C37 H02B 109.0 2_556 .
H02A C37 H02B 107.8 . .
O17 C36 N25 126.2(5) . .
O17 C36 N26 125.5(6) . .
N25 C36 N26 108.3(5) . .
N25 C35 N22 113.0(5) . .
N25 C35 H02K 109.0 . .
N22 C35 H02K 109.0 . .
N25 C35 H02L 109.0 . .
N22 C35 H02L 109.0 . .
H02K C35 H02L 107.8 . .
O19 C34 N24 125.8(6) . .
O19 C34 N23 126.1(6) . .
N24 C34 N23 108.0(5) . .
N22 C33 N24 115.9(5) . .
N22 C33 C32 103.4(5) . .
N24 C33 C32 102.9(5) . .
N22 C33 H33 111.3 . .
N24 C33 H33 111.3 . .
C32 C33 H33 111.3 . .
N23 C32 N21 115.5(5) . .
N23 C32 C33 104.0(4) . .
N21 C32 C33 102.8(5) . .
N23 C32 H32 111.3 . .
N21 C32 H32 111.3 . .
C33 C32 H32 111.3 . .
O16 C31 N22 126.4(6) . .
O16 C31 N21 125.4(6) . .
N22 C31 N21 108.3(5) . .
N20 C30 N23 113.9(5) . .
N20 C30 H02C 108.8 . .
N23 C30 H02C 108.8 . .
N20 C30 H02D 108.8 . .
N23 C30 H02D 108.8 . .
H02C C30 H02D 107.7 . .
N4 C40 N13 115.3(5) . .
N4 C40 C39 103.3(4) . .
N13 C40 C39 102.8(4) . .
N4 C40 H40 111.6 . .
N13 C40 H40 111.6 . .
C39 C40 H40 111.6 . .
O8 C41 N14 125.9(5) . .
O8 C41 N13 126.3(5) . .
N14 C41 N13 107.8(5) . .
N13 C43 N12 113.1(5) . .
N13 C43 H02M 109.0 . .
N12 C43 H02M 109.0 . .
N13 C43 H02N 109.0 . .
N12 C43 H02N 109.0 . .
H02M C43 H02N 107.8 . .
O13 C42 N4 126.0(6) . .
O13 C42 N3 126.1(5) . .
N4 C42 N3 107.9(5) . .
N4 C44 N5 114.8(5) . .
N4 C44 H02E 108.6 . .
N5 C44 H02E 108.6 . .
N4 C44 H02F 108.6 . .
N5 C44 H02F 108.6 . .
H02E C44 H02F 107.6 . .
N12 C46 N5 114.7(5) . .
N12 C46 C47 102.9(4) . .
N5 C46 C47 103.1(4) . .
N12 C46 H01G 111.8 . .
N5 C46 H01G 111.8 . .
C47 C46 H01G 111.8 . .
O9 C45 N12 126.7(5) . .
O9 C45 N11 124.9(5) . .
N12 C45 N11 108.4(5) . .
N6 C47 N11 114.7(5) . .
N6 C47 C46 103.3(5) . .
N11 C47 C46 103.4(4) . .
N6 C47 H47 111.6 . .
N11 C47 H47 111.6 . .
C46 C47 H47 111.6 . .
O12 C48 N5 126.2(6) . .
O12 C48 N6 125.9(6) . .
N5 C48 N6 107.9(5) . .
O10 C51 N10 126.0(5) . .
O10 C51 N9 125.7(6) . .
N10 C51 N9 108.2(5) . .
N6 C50 N7 113.5(5) . .
N6 C50 H02R 108.9 . .
N7 C50 H02R 108.9 . .
N6 C50 H02S 108.9 . .
N7 C50 H02S 108.9 . .
H02R C50 H02S 107.7 . .
N11 C49 N10 114.2(5) . .
N11 C49 H01R 108.7 . .
N10 C49 H01R 108.7 . .
N11 C49 H01S 108.7 . .
N10 C49 H01S 108.7 . .
H01R C49 H01S 107.6 . .
N10 C52 N7 115.9(5) . .
N10 C52 C53 103.4(5) . .
N7 C52 C53 103.0(4) . .
N10 C52 H01E 111.3 . .
N7 C52 H01E 111.3 . .
C53 C52 H01E 111.3 . .
O11 C54 N7 126.5(6) . .
O11 C54 N8 125.6(6) . .
N7 C54 N8 108.0(5) . .
N8 C53 N9 115.3(5) . .
N8 C53 C52 103.1(5) . .
N9 C53 C52 102.8(5) . .
N8 C53 H53 111.7 . .
N9 C53 H53 111.7 . .
C52 C53 H53 111.7 . .
N3 C55 N9 113.9(5) 2_767 .
N3 C55 H02H 123.0 2_767 .
N9 C55 H02H 123.0 . .
N21 C29 N18 112.8(5) . .
N21 C29 H01A 109.0 . .
N18 C29 H01A 109.0 . .
N21 C29 H01B 109.0 . .
N18 C29 H01B 109.0 . .
H01A C29 H01B 107.8 . .
O15 C24 N18 126.1(5) . .
O15 C24 N17 125.5(5) . .
N18 C24 N17 108.3(5) . .
C34 N24 C37 122.3(5) . .
C34 N24 C33 112.8(5) . .
C37 N24 C33 124.7(5) . .
N20 C26 N18 114.9(5) . .
N20 C26 C25 103.3(5) . .
N18 C26 C25 102.4(4) . .
N20 C26 H26 111.8 . .
N18 C26 H26 111.8 . .
C25 C26 H26 111.8 . .
C36 N26 C27 121.0(5) . 2_556
C36 N26 C22 111.0(5) . 2_556
C27 N26 C22 122.8(5) 2_556 2_556
N17 C25 N19 114.8(5) . .
N17 C25 C26 103.8(4) . .
N19 C25 C26 102.9(4) . .
N17 C25 H25 111.6 . .
N19 C25 H25 111.6 . .
C26 C25 H25 111.6 . .
C36 N25 C35 123.0(5) . .
C36 N25 C21 112.9(5) . 2_556
C35 N25 C21 124.1(5) . 2_556
O18 C28 N19 126.0(6) . .
O18 C28 N20 125.5(6) . .
N19 C28 N20 108.5(5) . .
N19 C27 N26 113.5(5) . 2_556
N19 C27 H01P 108.9 . .
N26 C27 H01P 108.9 2_556 .
N19 C27 H01Q 108.9 . .
N26 C27 H01Q 108.9 2_556 .
H01P C27 H01Q 107.7 . .
N16 C23 N17 113.0(5) . .
N16 C23 H02T 123.5 . .
N17 C23 H02T 123.5 . .
C34 N23 C32 112.2(5) . .
C34 N23 C30 122.6(5) . .
C32 N23 C30 124.3(5) . .
N16 C22 N26 115.4(5) . 2_556
N16 C22 C21 103.1(5) . .
N26 C22 C21 103.4(4) 2_556 .
N16 C22 H22 111.4 . .
N26 C22 H22 111.4 2_556 .
C21 C22 H22 111.4 . .
C31 N22 C33 112.7(5) . .
C31 N22 C35 122.2(5) . .
C33 N22 C35 123.3(5) . .
O14 C20 N16 126.4(5) . .
O14 C20 N15 125.7(6) . .
N16 C20 N15 107.9(5) . .
C28 N20 C26 112.4(5) . .
C28 N20 C30 123.7(5) . .
C26 N20 C30 123.2(5) . .
N25 C21 N15 115.6(5) 2_556 .
N25 C21 C22 103.1(5) 2_556 .
N15 C21 C22 103.5(5) . .
N25 C21 H02G 111.3 2_556 .
N15 C21 H02G 111.3 . .
C22 C21 H02G 111.3 . .
C31 N21 C29 123.1(5) . .
C31 N21 C32 111.9(5) . .
C29 N21 C32 123.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.762(4) 2_666
U1 O1 1.762(4) .
U1 O6 2.251(9) 2_666
U1 O6 2.251(9) .
U1 O2 2.268(5) .
U1 O2 2.268(5) 2_666
U1 O5 2.651(9) 2_666
U1 O5 2.651(9) .
U1 O4 2.659(9) 2_666
U1 O4 2.659(9) .
U1 C10 3.025(13) 2_666
U1 C10 3.025(13) .
N1 C4 1.349(8) .
N1 C5 1.353(8) .
N1 C7 1.485(8) .
C1 O3 1.220(9) .
C1 O2 1.275(8) .
C1 C2 1.510(8) .
O4 C10 1.249(15) .
O4 C11 1.588(16) .
O5 C10 1.246(16) .
O5 C11 1.378(16) .
O6 C10 0.786(13) .
O6 C11 1.274(17) .
O7 C11 1.248(19) .
N3 C42 1.376(8) .
N3 C55 1.446(7) 2_767
N3 C39 1.454(7) .
C3 C4 1.374(9) .
C3 C2 1.379(8) .
C3 H3 0.9500 .
O9 C45 1.229(7) .
C9 C9 1.509(13) 2_556
C9 C8 1.512(9) .
C9 H02U 0.9900 .
C9 H02V 0.9900 .
N9 C51 1.371(8) .
N9 C55 1.451(8) .
N9 C53 1.458(8) .
O8 C41 1.220(7) .
C8 C7 1.504(9) .
C8 H02I 0.9900 .
C8 H02J 0.9900 .
N8 C54 1.367(8) .
N8 C53 1.440(7) .
N8 C38 1.449(7) 2_767
C7 H02O 0.9900 .
C7 H02P 0.9900 .
N7 C54 1.362(8) .
N7 C52 1.453(8) .
N7 C50 1.454(8) .
C6 C5 1.365(9) .
C6 C2 1.387(8) .
C6 H01F 0.9500 .
N6 C48 1.375(8) .
N6 C50 1.438(8) .
N6 C47 1.438(7) .
C5 H02Q 0.9500 .
N5 C48 1.371(8) .
N5 C44 1.450(8) .
N5 C46 1.452(7) .
C4 H4 0.9500 .
N4 C42 1.369(7) .
N4 C40 1.440(7) .
N4 C44 1.450(8) .
O10 C51 1.222(7) .
C10 C11 0.787(16) .
C10 C12 1.533(14) .
N10 C51 1.363(8) .
N10 C52 1.443(7) .
N10 C49 1.460(7) .
O11 C54 1.220(7) .
C11 C12 1.579(14) .
N11 C45 1.380(7) .
N11 C49 1.443(7) .
N11 C47 1.444(7) .
O12 C48 1.218(7) .
C12 C16 1.356(12) .
C12 C13 1.384(12) .
N12 C45 1.353(7) .
N12 C43 1.447(7) .
N12 C46 1.448(7) .
O13 C42 1.223(7) .
C13 C14 1.362(9) .
C13 H02Y 0.9500 .
N13 C41 1.371(7) .
N13 C43 1.446(7) .
N13 C40 1.449(7) .
O14 C20 1.224(8) .
C14 N2 1.342(8) .
C14 H14 0.9500 .
N14 C41 1.366(7) .
N14 C38 1.429(8) .
N14 C39 1.445(7) .
O15 C24 1.219(7) .
C15 N2 1.348(8) .
C15 C16 1.397(10) .
C15 H02X 0.9500 .
N15 C20 1.388(7) .
N15 C37 1.446(8) 2_556
N15 C21 1.450(8) .
O16 C31 1.213(8) .
C16 H02W 0.9500 .
N16 C20 1.360(8) .
N16 C22 1.438(8) .
N16 C23 1.442(7) .
O17 C36 1.219(7) .
C17 N2 1.488(6) .
C17 C18 1.521(8) .
C17 H01K 0.9900 .
C17 H01N 0.9900 .
N17 C24 1.369(8) .
N17 C23 1.443(7) .
N17 C25 1.445(7) .
O19 C34 1.220(8) .
C19 C19 1.525(11) 2_767
C19 C18 1.528(7) .
C19 H01H 0.9900 .
C19 H01I 0.9900 .
N19 C28 1.360(8) .
N19 C27 1.448(8) .
N19 C25 1.449(7) .
O18 C28 1.225(8) .
C18 H01C 0.9900 .
C18 H01D 0.9900 .
N18 C24 1.367(7) .
N18 C29 1.444(7) .
N18 C26 1.455(7) .
C39 C40 1.546(8) .
C39 H01J 1.0000 .
C38 N8 1.449(7) 2_767
C38 H38 0.9500 .
C37 N24 1.440(7) .
C37 N15 1.446(8) 2_556
C37 H02A 0.9900 .
C37 H02B 0.9900 .
C36 N25 1.366(8) .
C36 N26 1.379(7) .
C35 N25 1.436(7) .
C35 N22 1.457(8) .
C35 H02K 0.9900 .
C35 H02L 0.9900 .
C34 N24 1.371(8) .
C34 N23 1.371(8) .
C33 N22 1.442(8) .
C33 N24 1.443(7) .
C33 C32 1.551(8) .
C33 H33 1.0000 .
C32 N23 1.440(8) .
C32 N21 1.460(7) .
C32 H32 1.0000 .
C31 N22 1.358(8) .
C31 N21 1.368(8) .
C30 N20 1.445(8) .
C30 N23 1.450(8) .
C30 H02C 0.9900 .
C30 H02D 0.9900 .
C40 H40 1.0000 .
C43 H02M 0.9900 .
C43 H02N 0.9900 .
C44 H02E 0.9900 .
C44 H02F 0.9900 .
C46 C47 1.560(8) .
C46 H01G 1.0000 .
C47 H47 1.0000 .
C50 H02R 0.9900 .
C50 H02S 0.9900 .
C49 H01R 0.9900 .
C49 H01S 0.9900 .
C52 C53 1.551(8) .
C52 H01E 1.0000 .
C53 H53 1.0000 .
C55 N3 1.446(7) 2_767
C55 H02H 0.9500 .
C29 N21 1.444(7) .
C29 H01A 0.9900 .
C29 H01B 0.9900 .
C26 N20 1.440(8) .
C26 C25 1.561(8) .
C26 H26 1.0000 .
N26 C27 1.449(8) 2_556
N26 C22 1.461(7) 2_556
C25 H25 1.0000 .
N25 C21 1.444(8) 2_556
C28 N20 1.370(8) .
C27 N26 1.449(8) 2_556
C27 H01P 0.9900 .
C27 H01Q 0.9900 .
C23 H02T 0.9500 .
C22 N26 1.461(7) 2_556
C22 C21 1.552(8) .
C22 H22 1.0000 .
C21 N25 1.444(8) 2_556
C21 H02G 1.0000 .
