#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:32:34 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039969.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_7039969
loop_
_publ_author_name
'Mei, Lei'
'Xie, Zhen-Ni'
'Hu, Kong-Qiu'
'Wang, Lin'
'Yuan, Li-Yong'
'Li, Zi-Jie'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 First three-dimensional actinide polyrotaxane framework mediated by
 windmill-like six-connected oligomeric uranyl: dual roles of the
 pseudorotaxane precursor.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13304
_journal_page_last               13307
_journal_paper_doi               10.1039/c6dt02704k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C112 H121 N52 O38 U2'
_chemical_formula_weight         3279.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.510(2)
_cell_angle_beta                 105.257(3)
_cell_angle_gamma                105.879(2)
_cell_formula_units_Z            2
_cell_length_a                   17.5238(6)
_cell_length_b                   21.4858(5)
_cell_length_c                   22.2555(7)
_cell_measurement_reflns_used    22840
_cell_measurement_temperature    296.44(10)
_cell_measurement_theta_max      27.9410
_cell_measurement_theta_min      3.2780
_cell_volume                     7180.0(4)
_computing_cell_refinement
;
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;
_computing_data_collection
;
CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)
;
_computing_data_reduction
;       
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL Ver. 6.10'
_diffrn_ambient_temperature      296.44(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Eos'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.972
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60006
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'SuperNova X-ray Source'
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74992
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             3290
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         25250
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19821
_reflns_number_total             25250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02704k2.cif
_cod_data_source_block           IHEP-URCP-2
_cod_depositor_comments
'Adding full bibliography for 7039969--7039970.cif.'
_cod_database_code               7039969
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.799
_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
U1 U 0.97026(2) 0.41888(2) 1.01540(2) 0.02185(7) Uani 1 1 d . .
U2 U 0.88931(2) 0.39834(2) 0.82440(2) 0.02367(7) Uani 1 1 d . .
O7 O 0.8789(3) 0.29179(18) 0.98268(18) 0.0351(10) Uani 1 1 d . .
O6 O 0.8834(2) 0.32603(18) 0.89988(17) 0.0314(9) Uani 1 1 d . .
O37 O 0.2698(3) -0.0397(3) 0.3247(2) 0.0594(13) Uani 1 1 d . .
O19 O 0.4970(3) 0.7238(2) 0.0964(2) 0.0492(12) Uani 1 1 d . .
O16 O 0.4691(3) 0.4880(2) 0.1896(2) 0.0503(12) Uani 1 1 d . .
O23 O 0.9757(3) 0.0391(2) 1.2080(2) 0.0491(12) Uani 1 1 d . .
O24 O 0.8240(3) -0.0860(2) 0.7826(2) 0.0470(11) Uani 1 1 d . .
N21 N 0.3966(3) 0.5593(3) 0.1705(3) 0.0408(13) Uani 1 1 d . .
O26 O 1.2532(4) 0.6118(3) 0.4809(3) 0.0659(15) Uani 1 1 d . .
O29 O 0.8674(3) 0.6385(2) 0.4481(2) 0.0518(12) Uani 1 1 d . .
O20 O 1.1186(3) 0.2301(2) 1.0282(2) 0.0430(11) Uani 1 1 d . .
O15 O 0.6526(3) 0.4955(2) 0.1954(2) 0.0439(11) Uani 1 1 d . .
O17 O 0.3029(3) 0.3739(2) 0.0459(2) 0.0525(12) Uani 1 1 d . .
O21 O 0.9129(3) 0.1693(2) 1.0160(2) 0.0421(10) Uani 1 1 d . .
O25 O 0.7599(3) -0.1783(2) 0.8743(2) 0.0453(11) Uani 1 1 d . .
O30 O 1.1243(3) 0.4647(2) 0.6904(2) 0.0521(12) Uani 1 1 d . .
O10 O 0.8693(3) 0.5063(2) 0.8252(2) 0.0446(11) Uani 1 1 d . .
N39 N 1.0443(3) 0.1748(3) 0.9134(2) 0.0398(12) Uani 1 1 d . .
O11 O 0.9908(3) 0.5977(2) 0.8814(2) 0.0399(10) Uani 1 1 d . .
N27 N 0.7715(3) 0.5980(2) 0.0383(3) 0.0395(12) Uani 1 1 d . .
O35 O 0.6017(4) -0.0337(3) 0.3358(2) 0.0679(16) Uani 1 1 d . .
N28 N 0.7642(3) 0.5042(2) 0.0793(2) 0.0346(11) Uani 1 1 d . .
O33 O 0.5924(3) 0.2437(2) 0.5893(2) 0.0575(13) Uani 1 1 d . .
N17 N 0.2958(3) 0.5717(2) 0.0263(2) 0.0326(11) Uani 1 1 d . .
O32 O 0.7388(4) 0.1654(3) 0.6168(3) 0.0683(15) Uani 1 1 d . .
O18 O 0.6839(3) 0.7302(2) 0.0988(3) 0.0560(13) Uani 1 1 d . .
N35 N 0.7904(3) 0.0845(3) 0.9300(2) 0.0397(12) Uani 1 1 d . .
N1 N 0.5900(4) 0.0904(3) 0.6554(2) 0.0498(15) Uani 1 1 d . .
H1A H 0.5654 0.0572 0.6684 0.060 Uiso 1 1 calc R U
H1B H 0.6415 0.0902 0.6580 0.060 Uiso 1 1 calc R U
C21 C 0.9132(4) 0.5694(3) 0.8431(3) 0.0337(14) Uani 1 1 d . .
O22 O 0.8351(3) 0.0863(2) 1.1016(2) 0.0567(13) Uani 1 1 d . .
O28 O 1.0440(4) 0.7218(3) 0.5937(3) 0.0728(16) Uani 1 1 d . .
O27 O 1.2484(3) 0.7121(2) 0.6145(2) 0.0613(14) Uani 1 1 d . .
C8 C 0.5991(5) 0.1597(3) 0.7012(3) 0.0513(19) Uani 1 1 d . .
H8A H 0.5431 0.1625 0.6924 0.062 Uiso 1 1 calc R U
H8B H 0.6341 0.1962 0.6915 0.062 Uiso 1 1 calc R U
N25 N 0.6797(3) 0.6141(3) 0.2380(3) 0.0391(12) Uani 1 1 d . .
O36 O 0.4403(4) 0.0292(3) 0.3020(2) 0.0651(15) Uani 1 1 d . .
N18 N 0.2800(3) 0.4777(2) 0.0669(2) 0.0349(12) Uani 1 1 d . .
C76 C 0.2369(4) 0.5114(3) 0.0289(3) 0.0341(13) Uani 1 1 d . .
H76 H 0.1931 0.5224 0.0446 0.041 Uiso 1 1 calc R U
O34 O 0.4094(4) 0.1732(3) 0.6129(2) 0.0664(15) Uani 1 1 d . .
N38 N 0.8597(3) 0.0320(3) 0.8071(2) 0.0395(12) Uani 1 1 d . .
N5 N 0.2892(4) 0.0813(3) 0.5316(3) 0.0539(15) Uani 1 1 d . .
N31 N 0.7663(3) -0.0326(3) 1.0641(2) 0.0423(13) Uani 1 1 d . .
N19 N 0.4092(3) 0.6561(3) 0.1321(3) 0.0404(13) Uani 1 1 d . .
O9 O 0.9433(7) 0.2191(5) 0.7813(4) 0.149(4) Uani 1 1 d . U
N11 N 0.4299(4) 0.1291(3) 0.3683(3) 0.0568(16) Uani 1 1 d . .
N6 N 0.3606(4) 0.1627(3) 0.5034(3) 0.0561(16) Uani 1 1 d . .
C60 C 0.8013(4) 0.5429(3) 0.0438(3) 0.0376(14) Uani 1 1 d . .
H60 H 0.8638 0.5598 0.0621 0.045 Uiso 1 1 calc R U
N46 N 1.1709(4) 0.5849(3) 0.7353(3) 0.0537(16) Uani 1 1 d . .
N44 N 1.2123(4) 0.6805(3) 0.6969(3) 0.0567(16) Uani 1 1 d . .
N32 N 0.7420(4) 0.0179(3) 0.9930(3) 0.0459(14) Uani 1 1 d . .
N20 N 0.5460(4) 0.7078(3) 0.1954(3) 0.0442(13) Uani 1 1 d . .
N10 N 0.6200(4) 0.2138(3) 0.4900(3) 0.0524(15) Uani 1 1 d . .
N37 N 0.7590(3) -0.0223(3) 0.8363(2) 0.0377(12) Uani 1 1 d . .
N29 N 0.8639(3) -0.0661(3) 1.1362(2) 0.0368(12) Uani 1 1 d . .
C27 C 0.9173(4) 0.6847(3) 0.8360(3) 0.0316(13) Uani 1 1 d . .
H27 H 0.9740 0.7045 0.8653 0.038 Uiso 1 1 calc R U
N36 N 0.8966(3) 0.1386(3) 0.9040(2) 0.0388(12) Uani 1 1 d . .
N40 N 1.0064(3) 0.0665(3) 0.8178(3) 0.0408(12) Uani 1 1 d . .
N33 N 0.7320(3) -0.1421(3) 0.9704(3) 0.0419(13) Uani 1 1 d . .
C3 C 0.7069(4) 0.2009(3) 0.9114(3) 0.0321(13) Uani 1 1 d . .
H3 H 0.7292 0.2112 0.9574 0.039 Uiso 1 1 calc R U
N26 N 0.7513(3) 0.5764(3) 0.1787(2) 0.0395(12) Uani 1 1 d . .
N30 N 0.8259(3) -0.1769(3) 1.0442(2) 0.0398(13) Uani 1 1 d . .
N34 N 0.7103(4) -0.0892(3) 0.9011(3) 0.0447(13) Uani 1 1 d . .
N3 N 0.9866(3) 0.3851(3) 0.5632(3) 0.0430(13) Uani 1 1 d . .
H3A H 1.0294 0.3753 0.5538 0.052 Uiso 1 1 calc R U
H3B H 1.0068 0.4139 0.6063 0.052 Uiso 1 1 calc R U
N23 N 0.6829(3) 0.7045(3) 0.1924(3) 0.0430(13) Uani 1 1 d . .
C6 C 0.6382(4) 0.1726(3) 0.7739(3) 0.0349(14) Uani 1 1 d . .
N41 N 1.3003(4) 0.5623(3) 0.5553(3) 0.0491(14) Uani 1 1 d . .
N4 N 1.5023(4) 0.6006(3) 0.9205(3) 0.0494(15) Uani 1 1 d . .
H4A H 1.5377 0.5878 0.9020 0.059 Uiso 1 1 calc R U
H4B H 1.4494 0.5757 0.8905 0.059 Uiso 1 1 calc R U
N16 N 0.7281(4) 0.0142(3) 0.4309(3) 0.0612(17) Uani 1 1 d . .
C61 C 0.7916(4) 0.5303(3) 0.1516(3) 0.0417(15) Uani 1 1 d . .
H61A H 0.8530 0.5555 0.1709 0.050 Uiso 1 1 calc R U
H61B H 0.7792 0.4909 0.1653 0.050 Uiso 1 1 calc R U
N2 N 0.9331(3) 0.8442(2) 0.8986(2) 0.0363(12) Uani 1 1 d . .
H2A H 0.9583 0.8299 0.9295 0.044 Uiso 1 1 calc R U
H2B H 0.8796 0.8354 0.8964 0.044 Uiso 1 1 calc R U
N43 N 1.3003(4) 0.6398(3) 0.6584(3) 0.0546(16) Uani 1 1 d . .
C74 C 0.3301(4) 0.6408(3) 0.0796(3) 0.0370(14) Uani 1 1 d . .
H74A H 0.3389 0.6756 0.0597 0.044 Uiso 1 1 calc R U
H74B H 0.2880 0.6451 0.0997 0.044 Uiso 1 1 calc R U
C2 C 0.7581(4) 0.2307(3) 0.8798(3) 0.0265(12) Uani 1 1 d . .
N24 N 0.7673(3) 0.6738(3) 0.1410(3) 0.0434(13) Uani 1 1 d . .
C24 C 0.7484(4) 0.6264(3) 0.7525(3) 0.0444(16) Uani 1 1 d . .
H24 H 0.6913 0.6067 0.7238 0.053 Uiso 1 1 calc R U
N12 N 0.5607(4) 0.1278(3) 0.3767(3) 0.0577(16) Uani 1 1 d . .
C1 C 0.8453(4) 0.2849(3) 0.9223(3) 0.0275(12) Uani 1 1 d . .
C13 C 0.9266(4) 0.2871(3) 0.6514(3) 0.0321(13) Uani 1 1 d . .
H13 H 0.8930 0.3124 0.6613 0.039 Uiso 1 1 calc R U
C110 C 0.9729(4) 0.1945(3) 0.9123(3) 0.0394(15) Uani 1 1 d . .
H11A H 0.9592 0.2105 0.8756 0.047 Uiso 1 1 calc R U
H11B H 0.9888 0.2337 0.9540 0.047 Uiso 1 1 calc R U
C14 C 0.9488(4) 0.2833(3) 0.5958(3) 0.0388(15) Uani 1 1 d . .
C7 C 0.7230(4) 0.2154(3) 0.8116(3) 0.0326(13) Uani 1 1 d . .
H7 H 0.7570 0.2342 0.7904 0.039 Uiso 1 1 calc R U
C28 C 0.9315(5) 0.8030(3) 0.8335(3) 0.0441(17) Uani 1 1 d . .
H28A H 0.9894 0.8093 0.8361 0.053 Uiso 1 1 calc R U
H28B H 0.9065 0.8194 0.7997 0.053 Uiso 1 1 calc R U
C72 C 0.4146(4) 0.6335(3) 0.1883(3) 0.0386(15) Uani 1 1 d . .
H72 H 0.3815 0.6497 0.2141 0.046 Uiso 1 1 calc R U
C22 C 0.8717(4) 0.6141(3) 0.8166(2) 0.0256(12) Uani 1 1 d . .
C42 C 1.3020(5) 0.4940(4) 0.5517(4) 0.0483(17) Uani 1 1 d . .
H42 H 1.3604 0.4955 0.5679 0.058 Uiso 1 1 calc R U
N7 N 0.2282(4) -0.0020(3) 0.4152(3) 0.0611(18) Uani 1 1 d . .
N22 N 0.5360(3) 0.6084(3) 0.2290(3) 0.0416(13) Uani 1 1 d . .
C4 C 0.6239(4) 0.1567(3) 0.8736(3) 0.0470(17) Uani 1 1 d . .
H4 H 0.5905 0.1358 0.8941 0.056 Uiso 1 1 calc R U
C23 C 0.7870(4) 0.5853(3) 0.7745(3) 0.0333(14) Uani 1 1 d . .
H23 H 0.7559 0.5378 0.7610 0.040 Uiso 1 1 calc R U
C26 C 0.8802(4) 0.7263(3) 0.8127(3) 0.0332(13) Uani 1 1 d . .
N48 N 0.9410(5) 0.6679(3) 0.6272(3) 0.0571(17) Uani 1 1 d . .
C49 C 1.1077(6) 0.5863(4) 0.7644(3) 0.063(2) Uani 1 1 d . .
H49A H 1.1336 0.6247 0.8082 0.075 Uiso 1 1 calc R U
H49B H 1.0884 0.5431 0.7716 0.075 Uiso 1 1 calc R U
N47 N 1.0747(4) 0.6872(3) 0.6819(3) 0.0554(16) Uani 1 1 d . .
N45 N 1.2423(4) 0.5374(3) 0.6812(3) 0.0479(14) Uani 1 1 d . .
N49 N 1.0331(4) 0.5944(3) 0.7233(3) 0.0554(16) Uani 1 1 d . .
C25 C 0.7938(5) 0.6964(3) 0.7725(3) 0.0463(17) Uani 1 1 d . .
H25 H 0.7665 0.7244 0.7591 0.056 Uiso 1 1 calc R U
C62 C 0.8061(5) 0.6662(3) 0.0912(3) 0.0491(17) Uani 1 1 d . .
H62A H 0.8007 0.7000 0.0709 0.059 Uiso 1 1 calc R U
H62B H 0.8666 0.6780 0.1139 0.059 Uiso 1 1 calc R U
N9 N 0.4905(4) 0.2115(3) 0.4855(3) 0.0540(15) Uani 1 1 d . .
C18 C 0.9182(5) 0.3195(3) 0.5518(3) 0.0486(18) Uani 1 1 d . .
H18A H 0.8972 0.2882 0.5049 0.058 Uiso 1 1 calc R U
H18B H 0.8711 0.3304 0.5607 0.058 Uiso 1 1 calc R U
C75 C 0.2733(4) 0.4135(3) 0.0271(3) 0.0412(15) Uani 1 1 d . .
C66 C 0.7311(4) 0.6763(3) 0.2343(3) 0.0463(17) Uani 1 1 d . .
H66 H 0.7668 0.7122 0.2794 0.056 Uiso 1 1 calc R U
C12 C 0.9537(4) 0.2536(3) 0.6928(3) 0.0344(14) Uani 1 1 d . .
N42 N 1.2504(4) 0.4612(3) 0.5832(3) 0.0490(15) Uani 1 1 d . .
C105 C 0.8156(4) -0.0309(3) 0.8063(3) 0.0408(16) Uani 1 1 d . .
C100 C 0.6860(4) -0.0525(3) 0.9538(3) 0.0421(15) Uani 1 1 d . .
H100 H 0.6263 -0.0572 0.9369 0.051 Uiso 1 1 calc R U
C11 C 0.9256(6) 0.2542(4) 0.7504(3) 0.058(2) Uani 1 1 d . .
C69 C 0.4672(4) 0.5461(3) 0.1953(3) 0.0383(14) Uani 1 1 d . .
C43 C 1.2583(5) 0.5611(4) 0.4941(4) 0.0550(19) Uani 1 1 d . .
C80 C 0.2854(4) 0.1189(4) 0.4417(3) 0.0540(19) Uani 1 1 d . .
H80 H 0.2527 0.1461 0.4276 0.065 Uiso 1 1 calc R U
C106 C 0.8714(4) 0.1349(3) 0.9560(3) 0.0364(14) Uani 1 1 d . .
C104 C 0.7382(4) 0.0737(3) 0.9692(3) 0.0439(15) Uani 1 1 d . .
H10C H 0.6794 0.0627 0.9419 0.053 Uiso 1 1 calc R U
H10D H 0.7564 0.1170 1.0077 0.053 Uiso 1 1 calc R U
C45 C 1.1742(5) 0.5230(4) 0.7013(3) 0.0459(17) Uani 1 1 d . .
C81 C 0.4263(5) 0.2251(4) 0.5090(4) 0.062(2) Uani 1 1 d . .
H81A H 0.3992 0.2483 0.4836 0.074 Uiso 1 1 calc R U
H81B H 0.4533 0.2571 0.5559 0.074 Uiso 1 1 calc R U
C9 C 0.5376(5) 0.0744(3) 0.5842(3) 0.0494(18) Uani 1 1 d . .
H9A H 0.4814 0.0739 0.5819 0.059 Uiso 1 1 calc R U
H9B H 0.5637 0.1118 0.5711 0.059 Uiso 1 1 calc R U
N13 N 0.7308(4) 0.1697(3) 0.5113(3) 0.0599(17) Uani 1 1 d . .
C63 C 0.6910(4) 0.5562(3) 0.2028(3) 0.0375(14) Uani 1 1 d . .
C41 C 1.2708(5) 0.4829(3) 0.6544(3) 0.0456(16) Uani 1 1 d . .
H41A H 1.3322 0.4994 0.6769 0.055 Uiso 1 1 calc R U
H41B H 1.2449 0.4428 0.6642 0.055 Uiso 1 1 calc R U
C44 C 1.3455(5) 0.6242(4) 0.6146(4) 0.057(2) Uani 1 1 d . .
H44A H 1.3628 0.6635 0.6013 0.068 Uiso 1 1 calc R U
H44B H 1.3971 0.6206 0.6401 0.068 Uiso 1 1 calc R U
C95 C 0.9483(4) -0.0245(3) 1.1793(3) 0.0373(14) Uani 1 1 d . .
N14 N 0.7833(4) 0.0963(3) 0.5458(3) 0.0550(15) Uani 1 1 d . U
C96 C 0.8500(4) -0.1395(3) 1.1162(3) 0.0365(14) Uani 1 1 d . .
H96 H 0.8101 -0.1632 1.1336 0.044 Uiso 1 1 calc R U
C73 C 0.3125(4) 0.5037(3) 0.1395(3) 0.0393(15) Uani 1 1 d . .
H73A H 0.3152 0.4653 0.1535 0.047 Uiso 1 1 calc R U
H73B H 0.2731 0.5211 0.1556 0.047 Uiso 1 1 calc R U
C53 C 1.0286(6) 0.6598(4) 0.7211(3) 0.061(2) Uani 1 1 d . .
H53 H 1.0462 0.6950 0.7664 0.073 Uiso 1 1 calc R U
C97 C 0.7976(4) -0.0395(3) 1.1284(3) 0.0408(15) Uani 1 1 d . .
H97A H 0.8183 0.0062 1.1643 0.049 Uiso 1 1 calc R U
H97B H 0.7501 -0.0701 1.1339 0.049 Uiso 1 1 calc R U
C19 C 0.9524(5) 0.4198(3) 0.5194(3) 0.0469(17) Uani 1 1 d . .
H19A H 0.9089 0.4334 0.5323 0.056 Uiso 1 1 calc R U
H19B H 0.9255 0.3863 0.4730 0.056 Uiso 1 1 calc R U
C108 C 0.8340(4) 0.0878(3) 0.8396(3) 0.0369(14) Uani 1 1 d . .
H108 H 0.8142 0.1101 0.8092 0.044 Uiso 1 1 calc R U
C48 C 1.2375(5) 0.6441(4) 0.7398(3) 0.060(2) Uani 1 1 d . .
H48 H 1.2706 0.6767 0.7867 0.072 Uiso 1 1 calc R U
C107 C 0.7622(4) 0.0485(3) 0.8575(3) 0.0399(15) Uani 1 1 d . .
H107 H 0.7078 0.0507 0.8340 0.048 Uiso 1 1 calc R U
C98 C 0.7415(4) -0.1972(3) 0.9946(3) 0.0404(15) Uani 1 1 d . .
H98A H 0.6992 -0.2092 1.0144 0.048 Uiso 1 1 calc R U
H98B H 0.7304 -0.2388 0.9565 0.048 Uiso 1 1 calc R U
C92 C 0.7845(5) 0.0825(4) 0.4795(4) 0.060(2) Uani 1 1 d . .
H92 H 0.8428 0.0922 0.4803 0.072 Uiso 1 1 calc R U
C65 C 0.7853(4) 0.6521(3) 0.1971(3) 0.0399(15) Uani 1 1 d . .
H65 H 0.8461 0.6736 0.2256 0.048 Uiso 1 1 calc R U
C85 C 0.4868(5) 0.1982(3) 0.4169(3) 0.055(2) Uani 1 1 d . .
H85 H 0.4756 0.2346 0.4020 0.065 Uiso 1 1 calc R U
C15 C 1.0026(5) 0.2477(4) 0.5835(4) 0.063(2) Uani 1 1 d . .
H15 H 1.0202 0.2464 0.5474 0.075 Uiso 1 1 calc R U
C99 C 0.7025(4) -0.0890(3) 1.0035(3) 0.0429(15) Uani 1 1 d . .
H99 H 0.6505 -0.1104 1.0108 0.052 Uiso 1 1 calc R U
C112 C 1.1127(4) 0.1969(3) 0.9718(3) 0.0362(14) Uani 1 1 d . .
C10 C 0.5278(5) 0.0070(3) 0.5353(3) 0.055(2) Uani 1 1 d . .
H10A H 0.5026 -0.0307 0.5485 0.066 Uiso 1 1 calc R U
H10B H 0.5836 0.0076 0.5361 0.066 Uiso 1 1 calc R U
N8 N 0.3023(4) 0.0773(3) 0.3859(3) 0.0540(15) Uani 1 1 d . .
C70 C 0.4847(4) 0.6979(3) 0.1371(3) 0.0401(15) Uani 1 1 d . .
C29 C 0.9778(4) 0.9208(3) 0.9214(3) 0.0345(14) Uani 1 1 d . .
H29A H 0.9503 0.9368 0.8882 0.041 Uiso 1 1 calc R U
H29B H 1.0363 0.9307 0.9240 0.041 Uiso 1 1 calc R U
C103 C 0.6935(4) -0.0805(3) 0.8359(3) 0.0432(16) Uani 1 1 d . .
H10E H 0.6873 -0.1232 0.8017 0.052 Uiso 1 1 calc R U
H10F H 0.6397 -0.0741 0.8234 0.052 Uiso 1 1 calc R U
C71 C 0.5123(4) 0.6673(3) 0.2303(3) 0.0400(15) Uani 1 1 d . .
H71 H 0.5241 0.6974 0.2767 0.048 Uiso 1 1 calc R U
C33 C 1.4852(5) 0.7403(4) 0.8612(4) 0.059(2) Uani 1 1 d . .
H33 H 1.4552 0.7553 0.8873 0.070 Uiso 1 1 calc R U
C68 C 0.6346(4) 0.7457(3) 0.2136(4) 0.0482(17) Uani 1 1 d . .
H68A H 0.6602 0.7695 0.2623 0.058 Uiso 1 1 calc R U
H68B H 0.6405 0.7814 0.1946 0.058 Uiso 1 1 calc R U
C111 C 1.0610(4) 0.1401(3) 0.8540(3) 0.0396(15) Uani 1 1 d . .
H111 H 1.0596 0.1656 0.8239 0.048 Uiso 1 1 calc R U
C5 C 0.5892(4) 0.1426(3) 0.8057(3) 0.0482(17) Uani 1 1 d . .
H5 H 0.5324 0.1128 0.7810 0.058 Uiso 1 1 calc R U
N51 N 0.8154(4) 0.6081(3) 0.5248(3) 0.0496(14) Uani 1 1 d . .
C91 C 0.7471(5) 0.1328(4) 0.4556(4) 0.061(2) Uani 1 1 d . .
H91 H 0.7880 0.1647 0.4447 0.073 Uiso 1 1 calc R U
N15 N 0.6733(4) 0.0859(3) 0.3967(3) 0.0541(15) Uani 1 1 d . .
C34 C 1.5222(4) 0.6953(3) 0.8743(3) 0.0459(17) Uani 1 1 d . .
C86 C 0.5763(5) 0.1983(4) 0.4211(4) 0.059(2) Uani 1 1 d . .
H86 H 0.6054 0.2337 0.4064 0.071 Uiso 1 1 calc R U
C54 C 0.9350(6) 0.6407(4) 0.6796(3) 0.057(2) Uani 1 1 d . .
H54 H 0.9064 0.6623 0.7067 0.069 Uiso 1 1 calc R U
C32 C 1.4903(5) 0.7651(4) 0.8102(4) 0.059(2) Uani 1 1 d . .
C50 C 1.1644(6) 0.7250(4) 0.7094(4) 0.069(2) Uani 1 1 d . .
H50A H 1.1823 0.7496 0.7576 0.082 Uiso 1 1 calc R U
H50B H 1.1777 0.7599 0.6900 0.082 Uiso 1 1 calc R U
C56 C 0.8697(6) 0.6731(4) 0.5820(4) 0.061(2) Uani 1 1 d . .
H56A H 0.8910 0.7089 0.5655 0.073 Uiso 1 1 calc R U
H56B H 0.8357 0.6880 0.6068 0.073 Uiso 1 1 calc R U
C77 C 0.3593(5) 0.1428(4) 0.5564(4) 0.0541(19) Uani 1 1 d . .
C64 C 0.7087(4) 0.7054(3) 0.1393(3) 0.0446(16) Uani 1 1 d . .
C102 C 0.7868(4) 0.0298(4) 1.0569(3) 0.0414(15) Uani 1 1 d . .
C39 C 1.5106(4) 0.5826(3) 0.9795(3) 0.0430(16) Uani 1 1 d . .
H39A H 1.4714 0.5962 0.9991 0.052 Uiso 1 1 calc R U
H39B H 1.5679 0.6108 1.0124 0.052 Uiso 1 1 calc R U
C30 C 0.9780(5) 0.9608(3) 0.9890(3) 0.0440(16) Uani 1 1 d . .
H30A H 1.0068 0.9457 1.0224 0.053 Uiso 1 1 calc R U
H30B H 0.9196 0.9501 0.9866 0.053 Uiso 1 1 calc R U
C16 C 1.0298(5) 0.2140(4) 0.6252(4) 0.059(2) Uani 1 1 d . .
H16 H 1.0640 0.1891 0.6159 0.071 Uiso 1 1 calc R U
C83 C 0.5695(5) 0.2247(3) 0.5279(4) 0.054(2) Uani 1 1 d . .
C101 C 0.7353(4) -0.1397(3) 0.9119(3) 0.0372(14) Uani 1 1 d . .
C37 C 1.5343(5) 0.7408(4) 0.7719(4) 0.063(2) Uani 1 1 d . .
H37 H 1.5387 0.7559 0.7373 0.075 Uiso 1 1 calc R U
C38 C 1.5198(6) 0.6732(3) 0.9332(4) 0.058(2) Uani 1 1 d . .
H38A H 1.5744 0.7005 0.9702 0.070 Uiso 1 1 calc R U
H38B H 1.4767 0.6854 0.9482 0.070 Uiso 1 1 calc R U
C87 C 0.7090(5) 0.2296(3) 0.5207(4) 0.057(2) Uani 1 1 d . .
H87A H 0.7399 0.2592 0.5023 0.069 Uiso 1 1 calc R U
H87B H 0.7275 0.2561 0.5687 0.069 Uiso 1 1 calc R U
C78 C 0.2671(5) 0.0080(4) 0.3711(4) 0.056(2) Uani 1 1 d . .
C57 C 0.7460(5) 0.5523(4) 0.5234(4) 0.0494(17) Uani 1 1 d . .
H57 H 0.7092 0.5701 0.5439 0.059 Uiso 1 1 calc R U
C109 C 0.9198(4) 0.0419(3) 0.7739(3) 0.0417(15) Uani 1 1 d . .
H10G H 0.9064 -0.0022 0.7381 0.050 Uiso 1 1 calc R U
H10H H 0.9131 0.0753 0.7534 0.050 Uiso 1 1 calc R U
C17 C 1.0066(4) 0.2177(3) 0.6795(3) 0.0458(16) Uani 1 1 d . .
H17 H 1.0260 0.1962 0.7078 0.055 Uiso 1 1 calc R U
C67 C 0.6172(4) 0.6109(4) 0.2701(3) 0.0458(16) Uani 1 1 d . .
H67A H 0.6071 0.5697 0.2813 0.055 Uiso 1 1 calc R U
H67B H 0.6408 0.6517 0.3120 0.055 Uiso 1 1 calc R U
C58 C 0.8160(5) 0.6003(3) 0.4623(3) 0.0460(17) Uani 1 1 d . .
C35 C 1.5664(5) 0.6741(4) 0.8356(4) 0.063(2) Uani 1 1 d . .
H35 H 1.5940 0.6445 0.8441 0.076 Uiso 1 1 calc R U
C84 C 0.4726(5) 0.0885(4) 0.3443(4) 0.056(2) Uani 1 1 d . .
C88 C 0.6208(6) 0.1099(4) 0.3534(4) 0.070(2) Uani 1 1 d . .
H88 H 0.6270 0.1129 0.3140 0.084 Uiso 1 1 calc R U
C94 C 0.7376(6) -0.0504(4) 0.4247(4) 0.064(2) Uani 1 1 d . .
H94A H 0.7972 -0.0432 0.4335 0.076 Uiso 1 1 calc R U
H94B H 0.7051 -0.0832 0.3784 0.076 Uiso 1 1 calc R U
C79 C 0.2337(5) 0.0627(3) 0.4624(4) 0.058(2) Uani 1 1 d . .
H79 H 0.1774 0.0641 0.4592 0.069 Uiso 1 1 calc R U
C20 C 1.0188(5) 0.4832(4) 0.5230(4) 0.0516(18) Uani 1 1 d . .
H20A H 1.0626 0.4700 0.5102 0.062 Uiso 1 1 calc R U
H20B H 1.0455 0.5171 0.5692 0.062 Uiso 1 1 calc R U
C47 C 1.2927(5) 0.6103(4) 0.7077(3) 0.0527(19) Uani 1 1 d . .
H47 H 1.3487 0.6218 0.7414 0.063 Uiso 1 1 calc R U
C36 C 1.5699(6) 0.6970(4) 0.7834(5) 0.078(3) Uani 1 1 d . .
H36 H 1.5982 0.6809 0.7562 0.093 Uiso 1 1 calc R U
C52 C 1.0219(6) 0.6961(4) 0.6317(3) 0.055(2) Uani 1 1 d . .
C90 C 0.6606(5) 0.0170(4) 0.3824(4) 0.0568(19) Uani 1 1 d . .
C46 C 1.2522(5) 0.6803(3) 0.6523(3) 0.0510(18) Uani 1 1 d . .
C40 C 1.4944(5) 0.5071(3) 0.9690(3) 0.0484(17) Uani 1 1 d . .
H40A H 1.4365 0.4786 0.9372 0.058 Uiso 1 1 calc R U
H40B H 1.5328 0.4928 0.9489 0.058 Uiso 1 1 calc R U
C82 C 0.3394(5) 0.1044(4) 0.3440(4) 0.062(2) Uani 1 1 d . .
H82A H 0.3169 0.0678 0.2994 0.074 Uiso 1 1 calc R U
H82B H 0.3219 0.1425 0.3396 0.074 Uiso 1 1 calc R U
C93 C 0.8246(5) 0.0696(4) 0.5921(4) 0.064(2) Uani 1 1 d . .
H93A H 0.8761 0.0669 0.5851 0.077 Uiso 1 1 calc R U
H93B H 0.8413 0.1023 0.6379 0.077 Uiso 1 1 calc R U
C89 C 0.7496(5) 0.1447(4) 0.5644(5) 0.063(2) Uani 1 1 d . U
O2 O 0.8797(2) 0.43081(19) 1.02943(18) 0.0310(9) Uani 1 1 d . .
O4 O 0.7813(2) 0.37226(19) 0.81796(18) 0.0314(9) Uani 1 1 d . .
O5 O 0.9497(3) 0.46498(17) 0.93398(17) 0.0312(9) Uani 1 1 d . .
O8 O 0.8790(3) 0.2893(2) 0.76232(19) 0.0407(10) Uani 1 1 d . .
O3 O 0.9933(3) 0.4262(2) 0.8232(2) 0.0461(11) Uani 1 1 d . .
O1W O 0.8302(3) 0.3919(3) 0.7088(2) 0.0444(11) Uani 1 1 d D .
O1 O 1.0591(2) 0.4001(2) 1.0035(2) 0.0352(9) Uani 1 1 d . .
O14 O 0.6777(3) 0.3919(2) 0.0571(2) 0.0508(12) Uani 1 1 d . .
O31 O 0.9434(3) 0.4780(3) 0.6748(2) 0.0604(14) Uani 1 1 d . .
N50 N 0.8991(4) 0.5643(3) 0.6556(3) 0.0523(15) Uani 1 1 d . .
C59 C 0.7111(4) 0.4371(3) 0.0382(3) 0.0372(14) Uani 1 1 d . .
N52 N 0.7755(4) 0.5074(3) 0.5527(3) 0.0539(15) Uani 1 1 d . .
C51 C 0.9574(6) 0.5396(4) 0.6835(3) 0.055(2) Uani 1 1 d . .
C55 C 0.8093(5) 0.5242(4) 0.6246(4) 0.057(2) Uani 1 1 d . .
H55A H 0.7799 0.5503 0.6460 0.069 Uiso 1 1 calc R U
H55B H 0.7977 0.4810 0.6324 0.069 Uiso 1 1 calc R U
O12 O 1.4521(6) 0.8325(5) 0.7501(5) 0.153(4) Uani 1 1 d . .
C31 C 1.4537(8) 0.8125(7) 0.7934(8) 0.117(5) Uani 1 1 d . .
O13 O 1.4191(10) 0.8362(7) 0.8377(8) 0.211(6) Uani 1 1 d . U
H1WA H 0.783(2) 0.394(3) 0.690(3) 0.04(2) Uiso 1 1 d D .
H1WB H 0.853(5) 0.421(3) 0.694(4) 0.08(3) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 U1 O1 174.69(16) . .
O2 U1 O5 92.85(16) . 2_767
O1 U1 O5 91.05(16) . 2_767
O2 U1 O5 89.53(16) . .
O1 U1 O5 95.06(16) . .
O5 U1 O5 72.82(14) 2_767 .
O2 U1 O11 88.54(16) . 2_767
O1 U1 O11 87.69(17) . 2_767
O5 U1 O11 92.56(13) 2_767 2_767
O5 U1 O11 165.13(14) . 2_767
O2 U1 O6 93.14(16) . .
O1 U1 O6 86.16(16) . .
O5 U1 O6 140.05(12) 2_767 .
O5 U1 O6 67.77(11) . .
O11 U1 O6 127.05(13) 2_767 .
O2 U1 O7 81.49(16) . .
O1 U1 O7 94.01(16) . .
O5 U1 O7 168.02(13) 2_767 .
O5 U1 O7 117.43(12) . .
O11 U1 O7 76.83(13) 2_767 .
O6 U1 O7 51.33(11) . .
O2 U1 C1 81.85(17) . .
O1 U1 C1 95.37(17) . .
O5 U1 C1 163.28(13) 2_767 .
O5 U1 C1 91.21(13) . .
O11 U1 C1 103.09(15) 2_767 .
O6 U1 C1 26.09(13) . .
O7 U1 C1 26.27(13) . .
O2 U1 U1 91.46(12) . 2_767
O1 U1 U1 93.82(12) . 2_767
O5 U1 U1 36.71(9) 2_767 2_767
O5 U1 U1 36.11(8) . 2_767
O11 U1 U1 129.21(10) 2_767 2_767
O6 U1 U1 103.66(8) . 2_767
O7 U1 U1 153.09(8) . 2_767
C1 U1 U1 127.16(10) . 2_767
O2 U1 U2 94.85(12) . .
O1 U1 U2 87.99(12) . .
O5 U1 U2 100.26(9) 2_767 .
O5 U1 U2 28.26(8) . .
O11 U1 U2 166.54(10) 2_767 .
O6 U1 U2 39.85(8) . .
O7 U1 U2 90.77(8) . .
C1 U1 U2 64.66(10) . .
U1 U1 U2 63.825(6) 2_767 .
O2 U1 U2 86.58(12) . 2_767
O1 U1 U2 95.44(12) . 2_767
O5 U1 U2 25.52(9) 2_767 2_767
O5 U1 U2 97.48(8) . 2_767
O11 U1 U2 67.69(10) 2_767 2_767
O6 U1 U2 165.25(8) . 2_767
O7 U1 U2 142.77(8) . 2_767
C1 U1 U2 165.46(11) . 2_767
U1 U1 U2 61.624(6) 2_767 2_767
U2 U1 U2 125.449(6) . 2_767
O3 U2 O4 174.01(18) . .
O3 U2 O5 86.13(17) . .
O4 U2 O5 97.99(16) . .
O3 U2 O8 84.56(18) . .
O4 U2 O8 95.65(17) . .
O5 U2 O8 133.19(14) . .
O3 U2 O10 94.64(18) . .
O4 U2 O10 81.98(16) . .
O5 U2 O10 78.65(14) . .
O8 U2 O10 147.78(14) . .
O3 U2 O1W 89.99(19) . .
O4 U2 O1W 84.19(17) . .
O5 U2 O1W 147.37(14) . .
O8 U2 O1W 78.40(15) . .
O10 U2 O1W 69.38(15) . .
O3 U2 O6 108.80(17) . .
O4 U2 O6 76.91(15) . .
O5 U2 O6 67.10(11) . .
O8 U2 O6 72.90(13) . .
O10 U2 O6 136.24(13) . .
O1W U2 O6 143.57(14) . .
O3 U2 U1 93.83(14) . .
O4 U2 U1 91.87(12) . .
O5 U2 U1 29.25(9) . .
O8 U2 U1 106.10(10) . .
O10 U2 U1 106.09(10) . .
O1W U2 U1 174.34(12) . .
O6 U2 U1 38.20(8) . .
O3 U2 U1 72.82(14) . 2_767
O4 U2 U1 109.23(12) . 2_767
O5 U2 U1 26.00(9) . 2_767
O8 U2 U1 147.82(11) . 2_767
O10 U2 U1 58.97(10) . 2_767
O1W U2 U1 123.04(12) . 2_767
O6 U2 U1 92.74(8) . 2_767
U1 U2 U1 54.550(6) . 2_767
C1 O7 U1 91.3(3) . .
C1 O6 U1 92.7(3) . .
C1 O6 U2 153.7(4) . .
U1 O6 U2 101.95(12) . .
C69 N21 C72 112.6(5) . .
C69 N21 C73 120.6(5) . .
C72 N21 C73 126.1(5) . .
C21 O10 U2 138.9(4) . .
C112 N39 C110 121.8(5) . .
C112 N39 C111 111.8(6) . .
C110 N39 C111 125.7(5) . .
C21 O11 U1 117.9(4) . 2_767
C75 N27 C62 121.5(5) 2_665 .
C75 N27 C60 113.0(5) 2_665 .
C62 N27 C60 122.9(5) . .
C59 N28 C61 123.5(5) . .
C59 N28 C60 112.7(5) . .
C61 N28 C60 123.0(5) . .
C59 N17 C76 111.6(5) 2_665 .
C59 N17 C74 121.8(5) 2_665 .
C76 N17 C74 122.2(5) . .
C106 N35 C104 123.8(5) . .
C106 N35 C107 111.2(5) . .
C104 N35 C107 124.8(5) . .
C8 N1 C9 111.2(5) . .
O10 C21 O11 123.6(5) . .
O10 C21 C22 118.1(5) . .
O11 C21 C22 118.2(5) . .
N1 C8 C6 113.0(5) . .
C63 N25 C66 111.8(5) . .
C63 N25 C67 123.2(5) . .
C66 N25 C67 124.8(6) . .
C75 N18 C73 123.2(5) . .
C75 N18 C76 113.0(5) . .
C73 N18 C76 122.8(5) . .
N17 C76 N18 112.6(5) . .
N17 C76 C60 103.9(4) . 2_665
N18 C76 C60 103.0(5) . 2_665
C105 N38 C109 123.8(6) . .
C105 N38 C108 112.9(5) . .
C109 N38 C108 123.1(5) . .
C77 N5 C94 121.6(6) . 2_656
C77 N5 C79 113.5(6) . .
C94 N5 C79 122.7(6) 2_656 .
C102 N31 C99 112.4(5) . .
C102 N31 C97 123.0(5) . .
C99 N31 C97 124.1(5) . .
C70 N19 C74 122.9(5) . .
C70 N19 C72 113.1(5) . .
C74 N19 C72 123.8(5) . .
C84 N11 C82 121.8(6) . .
C84 N11 C85 112.7(7) . .
C82 N11 C85 125.4(7) . .
C77 N6 C81 123.5(6) . .
C77 N6 C80 113.6(6) . .
C81 N6 C80 122.7(6) . .
N27 C60 N28 114.3(5) . .
N27 C60 C76 103.6(5) . 2_665
N28 C60 C76 102.8(4) . 2_665
C45 N46 C49 120.4(6) . .
C45 N46 C48 112.9(7) . .
C49 N46 C48 126.7(6) . .
C46 N44 C48 112.9(6) . .
C46 N44 C50 122.2(6) . .
C48 N44 C50 123.6(6) . .
C102 N32 C100 114.5(5) . .
C102 N32 C104 123.1(5) . .
C100 N32 C104 121.4(5) . .
C70 N20 C68 123.4(6) . .
C70 N20 C71 112.0(5) . .
C68 N20 C71 124.0(5) . .
C83 N10 C86 111.7(6) . .
C83 N10 C87 122.1(6) . .
C86 N10 C87 125.2(7) . .
C105 N37 C107 112.5(5) . .
C105 N37 C103 122.7(5) . .
C107 N37 C103 123.9(6) . .
C95 N29 C97 122.7(5) . .
C95 N29 C96 111.0(5) . .
C97 N29 C96 124.4(5) . .
C26 C27 C22 121.1(5) . .
C106 N36 C108 112.5(5) . .
C106 N36 C110 122.9(5) . .
C108 N36 C110 124.1(5) . .
C95 N40 C109 123.4(5) 2_757 .
C95 N40 C111 111.7(5) 2_757 .
C109 N40 C111 123.9(5) . .
C101 N33 C98 125.5(6) . .
C101 N33 C99 111.5(5) . .
C98 N33 C99 122.2(5) . .
C4 C3 C2 119.3(5) . .
C63 N26 C61 122.2(5) . .
C63 N26 C65 112.5(5) . .
C61 N26 C65 123.8(5) . .
C112 N30 C98 122.6(5) 2_757 .
C112 N30 C96 113.4(5) 2_757 .
C98 N30 C96 123.7(6) . .
C101 N34 C100 113.8(5) . .
C101 N34 C103 122.7(6) . .
C100 N34 C103 122.5(5) . .
C18 N3 C19 110.1(5) . .
C64 N23 C68 121.9(5) . .
C64 N23 C66 111.0(6) . .
C68 N23 C66 124.6(6) . .
C7 C6 C5 118.4(5) . .
C7 C6 C8 121.3(6) . .
C5 C6 C8 120.3(6) . .
C43 N41 C44 124.0(6) . .
C43 N41 C42 112.2(6) . .
C44 N41 C42 123.5(6) . .
C38 N4 C39 115.1(5) . .
C90 N16 C94 120.2(6) . .
C90 N16 C92 111.6(6) . .
C94 N16 C92 127.9(7) . .
N28 C61 N26 113.7(5) . .
C28 N2 C29 114.7(4) . .
C46 N43 C47 112.7(7) . .
C46 N43 C44 122.3(6) . .
C47 N43 C44 124.8(6) . .
N19 C74 N17 114.5(5) . .
C7 C2 C3 119.2(5) . .
C7 C2 C1 121.3(5) . .
C3 C2 C1 119.0(5) . .
C64 N24 C62 120.9(6) . .
C64 N24 C65 113.2(5) . .
C62 N24 C65 125.8(6) . .
C25 C24 C23 120.0(6) . .
C88 N12 C84 123.0(7) . .
C88 N12 C86 123.7(7) . .
C84 N12 C86 110.3(7) . .
O6 C1 O7 119.8(5) . .
O6 C1 C2 120.7(5) . .
O7 C1 C2 119.3(5) . .
O6 C1 U1 61.2(3) . .
O7 C1 U1 62.5(3) . .
C2 C1 U1 157.0(4) . .
C14 C13 C12 120.8(6) . .
N39 C110 N36 114.4(5) . .
C13 C14 C15 118.7(6) . .
C13 C14 C18 119.7(6) . .
C15 C14 C18 121.5(6) . .
C2 C7 C6 121.4(6) . .
N2 C28 C26 110.8(5) . .
N21 C72 N19 114.5(5) . .
N21 C72 C71 102.7(5) . .
N19 C72 C71 102.0(5) . .
C23 C22 C27 119.4(5) . .
C23 C22 C21 120.2(5) . .
C27 C22 C21 120.4(5) . .
N42 C42 N41 113.8(6) . .
N42 C42 C57 103.0(6) . 2_766
N41 C42 C57 103.3(5) . 2_766
C78 N7 C93 123.0(7) . 2_656
C78 N7 C79 112.9(6) . .
C93 N7 C79 123.3(7) 2_656 .
C69 N22 C71 112.2(5) . .
C69 N22 C67 120.3(5) . .
C71 N22 C67 126.0(5) . .
C3 C4 C5 121.0(6) . .
C24 C23 C22 120.2(5) . .
C27 C26 C25 118.3(5) . .
C27 C26 C28 120.4(6) . .
C25 C26 C28 121.3(5) . .
C52 N48 C56 123.4(6) . .
C52 N48 C54 112.7(6) . .
C56 N48 C54 123.3(7) . .
N46 C49 N49 114.0(5) . .
C52 N47 C50 122.3(7) . .
C52 N47 C53 110.8(7) . .
C50 N47 C53 122.2(6) . .
C45 N45 C47 112.7(6) . .
C45 N45 C41 120.3(6) . .
C47 N45 C41 124.4(6) . .
C51 N49 C53 111.5(7) . .
C51 N49 C49 123.0(6) . .
C53 N49 C49 125.5(7) . .
C24 C25 C26 120.9(6) . .
N27 C62 N24 115.6(5) . .
C83 N9 C81 122.4(7) . .
C83 N9 C85 111.7(7) . .
C81 N9 C85 124.4(6) . .
N3 C18 C14 112.2(5) . .
O17 C75 N18 126.7(6) . .
O17 C75 N27 126.2(6) . 2_665
N18 C75 N27 107.2(5) . 2_665
N25 C66 N23 114.2(5) . .
N25 C66 C65 104.2(5) . .
N23 C66 C65 104.8(5) . .
C13 C12 C17 119.7(6) . .
C13 C12 C11 120.7(6) . .
C17 C12 C11 119.5(5) . .
C58 N42 C41 122.2(6) 2_766 .
C58 N42 C42 112.4(6) 2_766 .
C41 N42 C42 124.9(6) . .
O24 C105 N38 126.7(7) . .
O24 C105 N37 125.3(6) . .
N38 C105 N37 108.0(6) . .
N32 C100 N34 114.8(5) . .
N32 C100 C99 102.7(5) . .
N34 C100 C99 101.7(5) . .
O9 C11 O8 122.9(7) . .
O9 C11 C12 119.1(7) . .
O8 C11 C12 117.9(5) . .
O16 C69 N21 125.8(6) . .
O16 C69 N22 125.5(6) . .
N21 C69 N22 108.7(5) . .
O26 C43 N41 126.5(7) . .
O26 C43 N52 125.0(7) . 2_766
N41 C43 N52 108.5(6) . 2_766
N8 C80 N6 115.1(6) . .
N8 C80 C79 103.4(6) . .
N6 C80 C79 103.0(5) . .
O21 C106 N36 126.7(6) . .
O21 C106 N35 124.8(6) . .
N36 C106 N35 108.5(5) . .
N35 C104 N32 113.3(5) . .
O30 C45 N46 125.5(7) . .
O30 C45 N45 126.6(7) . .
N46 C45 N45 107.9(6) . .
N9 C81 N6 114.1(6) . .
C10 C9 N1 114.3(5) . .
C91 N13 C87 127.3(7) . .
C91 N13 C89 111.3(7) . .
C87 N13 C89 121.0(7) . .
O15 C63 N26 125.8(6) . .
O15 C63 N25 125.6(6) . .
N26 C63 N25 108.5(5) . .
N42 C41 N45 113.2(5) . .
N41 C44 N43 116.2(6) . .
O23 C95 N40 126.7(6) . 2_757
O23 C95 N29 124.7(6) . .
N40 C95 N29 108.6(5) 2_757 .
C89 N14 C92 112.8(7) . .
C89 N14 C93 122.6(7) . .
C92 N14 C93 124.0(7) . .
N29 C96 N30 114.7(5) . .
N29 C96 C111 104.1(5) . 2_757
N30 C96 C111 102.8(5) . 2_757
N18 C73 N21 113.0(5) . .
N49 C53 N47 113.8(6) . .
N49 C53 C54 104.2(6) . .
N47 C53 C54 103.8(6) . .
N29 C97 N31 115.1(5) . .
N3 C19 C20 113.8(5) . .
N36 C108 N38 114.5(5) . .
N36 C108 C107 103.8(5) . .
N38 C108 C107 102.3(5) . .
N46 C48 N44 116.2(6) . .
N46 C48 C47 103.0(6) . .
N44 C48 C47 102.4(6) . .
N37 C107 N35 114.3(5) . .
N37 C107 C108 104.2(5) . .
N35 C107 C108 103.9(5) . .
N30 C98 N33 112.9(5) . .
N14 C92 N16 114.8(6) . .
N14 C92 C91 104.4(7) . .
N16 C92 C91 104.3(6) . .
N24 C65 N26 114.6(5) . .
N24 C65 C66 103.1(5) . .
N26 C65 C66 102.7(5) . .
N11 C85 N9 115.0(6) . .
N11 C85 C86 103.6(6) . .
N9 C85 C86 103.4(6) . .
C16 C15 C14 120.3(6) . .
N31 C99 N33 115.0(5) . .
N31 C99 C100 103.0(5) . .
N33 C99 C100 103.6(5) . .
O20 C112 N30 125.6(6) . 2_757
O20 C112 N39 126.3(6) . .
N30 C112 N39 108.1(5) 2_757 .
C9 C10 C10 111.6(7) . 2_656
C78 N8 C82 122.3(7) . .
C78 N8 C80 112.1(7) . .
C82 N8 C80 124.9(6) . .
O19 C70 N19 125.6(6) . .
O19 C70 N20 125.3(6) . .
N19 C70 N20 109.1(5) . .
N2 C29 C30 112.6(5) . .
N37 C103 N34 114.4(5) . .
N22 C71 N20 116.3(6) . .
N22 C71 C72 103.7(5) . .
N20 C71 C72 103.6(5) . .
C34 C33 C32 122.9(8) . .
N20 C68 N23 116.0(5) . .
N40 C111 N39 113.9(5) . .
N40 C111 C96 104.1(5) . 2_757
N39 C111 C96 103.8(5) . 2_757
C4 C5 C6 120.6(6) . .
C58 N51 C57 112.4(6) . .
C58 N51 C56 120.5(6) . .
C57 N51 C56 126.1(6) . .
N13 C91 N15 115.7(7) . .
N13 C91 C92 103.8(6) . .
N15 C91 C92 103.1(6) . .
C90 N15 C91 113.6(6) . .
C90 N15 C88 123.1(6) . .
C91 N15 C88 123.0(6) . .
C33 C34 C35 117.7(7) . .
C33 C34 C38 121.1(7) . .
C35 C34 C38 121.0(6) . .
N10 C86 N12 113.5(6) . .
N10 C86 C85 104.3(6) . .
N12 C86 C85 104.9(6) . .
N50 C54 N48 114.6(5) . .
N50 C54 C53 103.4(6) . .
N48 C54 C53 102.4(7) . .
C37 C32 C33 116.8(7) . .
C37 C32 C31 116.9(9) . .
C33 C32 C31 126.3(10) . .
N47 C50 N44 113.0(6) . .
N48 C56 N51 113.6(6) . .
O34 C77 N6 126.2(7) . .
O34 C77 N5 127.0(7) . .
N6 C77 N5 106.8(6) . .
O18 C64 N23 125.5(7) . .
O18 C64 N24 127.0(7) . .
N23 C64 N24 107.5(6) . .
O22 C102 N32 127.0(6) . .
O22 C102 N31 125.6(6) . .
N32 C102 N31 107.4(6) . .
N4 C39 C40 117.2(5) . .
C29 C30 C30 112.2(7) . 2_777
C17 C16 C15 120.1(7) . .
O33 C83 N9 125.3(8) . .
O33 C83 N10 126.1(7) . .
N9 C83 N10 108.5(7) . .
O25 C101 N33 124.5(6) . .
O25 C101 N34 126.0(6) . .
N33 C101 N34 109.5(6) . .
C36 C37 C32 121.3(8) . .
N4 C38 C34 116.5(6) . .
N13 C87 N10 113.9(6) . .
O37 C78 N8 125.8(8) . .
O37 C78 N7 125.3(7) . .
N8 C78 N7 108.9(7) . .
N52 C57 N51 112.2(6) . .
N52 C57 C42 104.4(5) . 2_766
N51 C57 C42 104.1(5) . 2_766
N40 C109 N38 113.7(5) . .
C16 C17 C12 120.3(6) . .
N22 C67 N25 114.1(5) . .
O29 C58 N51 126.9(7) . .
O29 C58 N42 125.1(6) . 2_766
N51 C58 N42 107.9(6) . 2_766
C34 C35 C36 119.9(7) . .
O36 C84 N11 126.4(8) . .
O36 C84 N12 125.3(8) . .
N11 C84 N12 108.4(7) . .
N12 C88 N15 113.5(6) . .
N16 C94 N5 115.1(7) . 2_656
N7 C79 N5 113.7(6) . .
N7 C79 C80 102.6(6) . .
N5 C79 C80 102.5(5) . .
C19 C20 C20 112.1(8) . 2_766
N45 C47 N43 115.3(5) . .
N45 C47 C48 102.7(6) . .
N43 C47 C48 103.4(6) . .
C37 C36 C35 121.4(9) . .
O28 C52 N48 125.6(8) . .
O28 C52 N47 124.8(9) . .
N48 C52 N47 109.4(6) . .
O35 C90 N15 127.0(7) . .
O35 C90 N16 125.7(7) . .
N15 C90 N16 107.3(6) . .
O27 C46 N44 126.4(7) . .
O27 C46 N43 125.6(7) . .
N44 C46 N43 108.0(6) . .
C40 C40 C39 114.3(7) 2_867 .
N11 C82 N8 114.3(5) . .
N7 C93 N14 113.4(6) 2_656 .
O32 C89 N14 127.3(8) . .
O32 C89 N13 125.1(8) . .
N14 C89 N13 107.5(8) . .
U2 O5 U1 128.48(16) . 2_767
U2 O5 U1 122.49(15) . .
U1 O5 U1 107.18(14) 2_767 .
C11 O8 U2 141.2(5) . .
C51 N50 C55 123.4(6) . .
C51 N50 C54 111.2(7) . .
C55 N50 C54 122.8(6) . .
O14 C59 N28 125.1(6) . .
O14 C59 N17 126.4(6) . 2_665
N28 C59 N17 108.4(5) . 2_665
C43 N52 C57 111.1(6) 2_766 .
C43 N52 C55 121.9(6) 2_766 .
C57 N52 C55 123.7(6) . .
O31 C51 N50 125.2(8) . .
O31 C51 N49 125.6(8) . .
N50 C51 N49 109.2(6) . .
N50 C55 N52 113.3(6) . .
O12 C31 O13 119.6(13) . .
O12 C31 C32 129.7(15) . .
O13 C31 C32 110.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.767(4) .
U1 O1 1.775(4) .
U1 O5 2.263(3) 2_767
U1 O5 2.295(3) .
U1 O11 2.375(4) 2_767
U1 O6 2.504(3) .
U1 O7 2.532(4) .
U1 C1 2.855(5) .
U1 U1 3.6678(4) 2_767
U1 U2 3.9615(3) .
U1 U2 4.0407(3) 2_767
U2 O3 1.766(4) .
U2 O4 1.775(4) .
U2 O5 2.224(3) .
U2 O8 2.286(4) .
U2 O10 2.436(4) .
U2 O1W 2.455(4) .
U2 O6 2.595(3) .
U2 U1 4.0407(3) 2_767
O7 C1 1.264(6) .
O6 C1 1.257(6) .
O37 C78 1.251(9) .
O19 C70 1.225(7) .
O16 C69 1.228(7) .
O23 C95 1.219(7) .
O24 C105 1.217(7) .
N21 C69 1.355(8) .
N21 C72 1.448(8) .
N21 C73 1.453(8) .
O26 C43 1.224(8) .
O29 C58 1.216(8) .
O20 C112 1.216(7) .
O15 C63 1.233(7) .
O17 C75 1.222(7) .
O21 C106 1.222(7) .
O25 C101 1.251(8) .
O30 C45 1.229(8) .
O10 C21 1.244(7) .
N39 C112 1.367(8) .
N39 C110 1.423(8) .
N39 C111 1.467(8) .
O11 C21 1.260(7) .
O11 U1 2.375(4) 2_767
N27 C75 1.374(8) 2_665
N27 C62 1.434(8) .
N27 C60 1.442(8) .
O35 C90 1.227(8) .
N28 C59 1.360(8) .
N28 C61 1.438(8) .
N28 C60 1.442(7) .
O33 C83 1.224(8) .
N17 C59 1.361(7) 2_665
N17 C76 1.445(7) .
N17 C74 1.453(8) .
O32 C89 1.207(10) .
O18 C64 1.216(8) .
N35 C106 1.377(8) .
N35 C104 1.438(8) .
N35 C107 1.451(7) .
N1 C8 1.485(8) .
N1 C9 1.491(7) .
C21 C22 1.510(8) .
O22 C102 1.219(8) .
O28 C52 1.221(8) .
O27 C46 1.225(8) .
C8 C6 1.489(8) .
N25 C63 1.366(8) .
N25 C66 1.430(8) .
N25 C67 1.454(8) .
O36 C84 1.214(9) .
N18 C75 1.365(8) .
N18 C73 1.442(8) .
N18 C76 1.456(7) .
C76 C60 1.536(8) 2_665
O34 C77 1.191(8) .
N38 C105 1.353(8) .
N38 C109 1.440(8) .
N38 C108 1.463(8) .
N5 C77 1.379(9) .
N5 C94 1.430(9) 2_656
N5 C79 1.459(8) .
N31 C102 1.358(8) .
N31 C99 1.439(8) .
N31 C97 1.457(7) .
N19 C70 1.335(8) .
N19 C74 1.441(8) .
N19 C72 1.456(7) .
O9 C11 1.202(8) .
N11 C84 1.382(10) .
N11 C82 1.419(10) .
N11 C85 1.440(9) .
N6 C77 1.366(9) .
N6 C81 1.458(9) .
N6 C80 1.463(8) .
C60 C76 1.536(8) 2_665
N46 C45 1.355(9) .
N46 C49 1.427(10) .
N46 C48 1.430(9) .
N44 C46 1.355(9) .
N44 C48 1.451(9) .
N44 C50 1.453(10) .
N32 C102 1.341(8) .
N32 C100 1.413(8) .
N32 C104 1.455(8) .
N20 C70 1.366(8) .
N20 C68 1.424(8) .
N20 C71 1.435(8) .
N10 C83 1.394(10) .
N10 C86 1.416(9) .
N10 C87 1.425(9) .
N37 C105 1.358(8) .
N37 C107 1.441(8) .
N37 C103 1.443(8) .
N29 C95 1.397(8) .
N29 C97 1.421(8) .
N29 C96 1.442(7) .
C27 C26 1.375(8) .
C27 C22 1.382(7) .
N36 C106 1.356(8) .
N36 C108 1.441(7) .
N36 C110 1.460(8) .
N40 C95 1.360(8) 2_757
N40 C109 1.422(8) .
N40 C111 1.451(8) .
N33 C101 1.333(8) .
N33 C98 1.464(7) .
N33 C99 1.468(8) .
C3 C4 1.367(8) .
C3 C2 1.408(8) .
N26 C63 1.331(8) .
N26 C61 1.454(8) .
N26 C65 1.459(8) .
N30 C112 1.357(8) 2_757
N30 C98 1.452(8) .
N30 C96 1.454(8) .
N34 C101 1.334(8) .
N34 C100 1.449(8) .
N34 C103 1.478(7) .
N3 C18 1.483(8) .
N3 C19 1.489(7) .
N23 C64 1.375(8) .
N23 C68 1.450(8) .
N23 C66 1.463(8) .
C6 C7 1.384(8) .
C6 C5 1.389(9) .
N41 C43 1.358(8) .
N41 C44 1.420(9) .
N41 C42 1.455(8) .
N4 C38 1.432(8) .
N4 C39 1.453(7) .
N16 C90 1.405(9) .
N16 C94 1.414(9) .
N16 C92 1.428(9) .
N2 C28 1.456(7) .
N2 C29 1.481(7) .
N43 C46 1.376(10) .
N43 C47 1.431(8) .
N43 C44 1.433(10) .
C2 C7 1.381(7) .
C2 C1 1.491(8) .
N24 C64 1.377(9) .
N24 C62 1.440(8) .
N24 C65 1.441(8) .
C24 C25 1.368(9) .
C24 C23 1.370(8) .
N12 C88 1.387(11) .
N12 C84 1.403(10) .
N12 C86 1.458(9) .
C13 C14 1.381(8) .
C13 C12 1.388(8) .
C14 C15 1.400(10) .
C14 C18 1.494(8) .
C28 C26 1.509(8) .
C72 C71 1.558(9) .
C22 C23 1.377(8) .
C42 N42 1.440(8) .
C42 C57 1.533(10) 2_766
N7 C78 1.367(10) .
N7 C93 1.429(9) 2_656
N7 C79 1.446(9) .
N22 C69 1.372(8) .
N22 C71 1.429(8) .
N22 C67 1.452(8) .
C4 C5 1.379(9) .
C26 C25 1.390(9) .
N48 C52 1.343(10) .
N48 C56 1.438(10) .
N48 C54 1.461(8) .
C49 N49 1.471(10) .
N47 C52 1.347(9) .
N47 C50 1.420(11) .
N47 C53 1.471(9) .
N45 C45 1.369(9) .
N45 C47 1.424(8) .
N45 C41 1.433(8) .
N49 C51 1.365(10) .
N49 C53 1.442(9) .
N9 C83 1.355(9) .
N9 C81 1.424(10) .
N9 C85 1.451(9) .
C75 N27 1.374(8) 2_665
C66 C65 1.515(9) .
C12 C17 1.395(9) .
C12 C11 1.488(9) .
N42 C58 1.379(9) 2_766
N42 C41 1.429(8) .
C100 C99 1.541(9) .
C11 O8 1.282(8) .
C43 N52 1.389(9) 2_766
C80 N8 1.461(10) .
C80 C79 1.558(10) .
C9 C10 1.478(9) .
N13 C91 1.415(10) .
N13 C87 1.416(9) .
N13 C89 1.431(10) .
C95 N40 1.360(8) 2_757
N14 C89 1.350(10) .
N14 C92 1.427(10) .
N14 C93 1.444(9) .
C96 C111 1.532(9) 2_757
C53 C54 1.526(12) .
C19 C20 1.494(9) .
C108 C107 1.525(9) .
C48 C47 1.558(11) .
C92 C91 1.552(11) .
C85 C86 1.544(11) .
C15 C16 1.397(10) .
C112 N30 1.357(8) 2_757
C10 C10 1.510(12) 2_656
N8 C78 1.349(9) .
N8 C82 1.432(10) .
C29 C30 1.504(8) .
C33 C34 1.357(9) .
C33 C32 1.398(10) .
C111 C96 1.532(9) 2_757
N51 C58 1.356(8) .
N51 C57 1.441(9) .
N51 C56 1.451(9) .
C91 N15 1.431(9) .
N15 C90 1.364(9) .
N15 C88 1.454(10) .
C34 C35 1.368(10) .
C34 C38 1.523(9) .
C54 N50 1.460(9) .
C32 C37 1.379(12) .
C32 C31 1.428(13) .
C39 C40 1.505(8) .
C30 C30 1.514(11) 2_777
C16 C17 1.362(10) .
C37 C36 1.310(11) .
C57 N52 1.440(8) .
C57 C42 1.534(10) 2_766
C58 N42 1.379(9) 2_766
C35 C36 1.394(11) .
C94 N5 1.430(9) 2_656
C20 C20 1.528(12) 2_766
C40 C40 1.472(12) 2_867
C93 N7 1.429(9) 2_656
O5 U1 2.263(3) 2_767
O14 C59 1.230(7) .
O31 C51 1.226(8) .
N50 C51 1.365(10) .
N50 C55 1.430(10) .
C59 N17 1.361(7) 2_665
N52 C43 1.389(9) 2_766
N52 C55 1.449(8) .
O12 C31 1.158(13) .
C31 O13 1.340(16) .
