#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:44:28 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063375.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_7063375
loop_
_publ_author_name
'Amoiridis, Angelos'
'Papanikolaou, Michael'
'Drouza, Chryssoula'
'Kabanos, Themistoklis A.'
'Keramidas, Anastasios D.'
_publ_section_title
;
 Spectroscopically labelled hydroxylamino-triazine (BHT) siderophores
 toward the quantification of iron(iii), vanadium(v) and uranium(vi) hard
 metal ions
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14884
_journal_page_last               14895
_journal_paper_doi               10.1039/D4NJ02645D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C68 H56 N24 O14 U3, 2(C24 H20 P), 2(C2.998 H6.998 N O)'
_chemical_formula_sum            'C122 H110 N26 O16 P2 U3'
_chemical_formula_weight         2972.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.7750(10)
_cell_angle_beta                 103.0330(10)
_cell_angle_gamma                106.2090(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5096(2)
_cell_length_b                   13.6013(2)
_cell_length_c                   17.1971(2)
_cell_measurement_reflns_used    24811
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      76.3600
_cell_measurement_theta_min      2.7060
_cell_volume                     2863.23(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  27.00   0.50    0.38    --  -46.44  92.00 176.00  186
  2  ω    -23.00  71.00   0.50    0.38    --   46.44 -92.00  63.00  188
  3  ω    -79.00 -53.00   0.50    1.52    -- -106.00  92.00 176.00   52
  4  ω   -125.00 -80.00   0.50    1.52    -- -106.00 -92.00  63.00   90
  5  ω     36.00 101.00   0.50    1.52    --  107.98 -92.00  63.00  130
  6  ω     98.00 148.00   0.50    1.52    --  107.98  92.00 176.00  100
  7  ω    -74.00 -37.00   0.50    0.38    --  -46.44 -38.00  30.00   74
  8  ω   -105.00 -78.00   0.50    0.38    --  -46.44 -38.00  30.00   54
  9  ω     14.00  69.00   0.50    0.38    --   46.44-125.00  60.00  110
 10  ω     34.00 107.00   0.50    0.38    --   46.44  77.00-120.00  146
 11  ω     -8.00  30.00   0.50    0.38    --   46.44 -19.00-120.00   76
 12  ω    -23.00  60.00   0.50    0.38    --   46.44 -57.00 120.00  166
 13  ω    -29.00   4.00   0.50    0.38    --   46.44 -19.00-180.00   66
 14  ω    -71.00 -39.00   0.50    1.52    -- -106.00  61.00 120.00   64
 15  ω    -67.00 -34.00   0.50    1.52    -- -106.00  61.00   0.00   66
 16  ω   -132.00 -34.00   0.50    1.52    -- -106.00 154.00  67.67  196
 17  ω   -129.00 -50.00   0.50    1.52    -- -106.00 150.00 115.58  158
 18  ω   -170.00 -91.00   0.50    1.52    -- -106.00 -30.00  90.00  158
 19  ω    -71.00 -33.00   0.50    1.52    -- -106.00  61.00  30.00   76
 20  ω    -83.00 -57.00   0.50    1.52    -- -106.00 148.00-134.30   52
 21  ω   -175.00 -92.00   0.50    1.52    -- -106.00 -45.00   0.00  166
 22  ω   -103.00 -41.00   0.50    1.52    -- -106.00 125.00-180.00  124
 23  ω   -176.00 -91.00   0.50    1.52    -- -106.00 -61.00 150.00  170
 24  ω   -170.00-142.00   0.50    1.52    -- -106.00 -95.00-150.00   56
 25  ω   -125.00 -83.00   0.50    1.52    -- -106.00 -95.00-150.00   84
 26  ω   -128.00-103.00   0.50    1.52    -- -106.00 148.00-134.30   50
 27  ω   -107.00 -71.00   0.50    1.52    -- -106.00 108.00  41.73   72
 28  ω     39.00 105.00   0.50    1.52    --  107.98 -95.00 -60.00  132
 29  ω     59.00  84.00   0.50    1.52    --  107.98 -77.00 150.00   50
 30  ω    144.00 177.00   0.50    1.52    --  107.98  30.00-150.00   66
 31  ω     93.00 130.00   0.50    1.52    --  107.98  30.00-150.00   74
 32  ω     43.00 111.00   0.50    1.52    --  107.98-125.00 -60.00  136
 33  ω     42.00  70.00   0.50    1.52    --  107.98 -61.00-150.00   56
 34  ω     80.00 105.00   0.50    1.52    --  107.98 -95.00 -30.00   50
 35  ω     70.00  96.00   0.50    1.52    --  107.98 -77.00  60.00   52
 36  ω     40.00  66.00   0.50    1.52    --  107.98 -77.00  60.00   52
 37  ω     44.00  94.00   0.50    1.52    --  107.98 -95.00  30.00  100
 38  ω    108.00 156.00   0.50    1.52    --  107.98  45.00 -90.00   96
 39  ω     35.00  69.00   0.50    1.52    --  107.98 -61.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0867872000
_diffrn_orient_matrix_UB_12      0.0029729000
_diffrn_orient_matrix_UB_13      0.0442371000
_diffrn_orient_matrix_UB_21      -0.0865479000
_diffrn_orient_matrix_UB_22      -0.0806563000
_diffrn_orient_matrix_UB_23      -0.0755472000
_diffrn_orient_matrix_UB_31      0.0189588000
_diffrn_orient_matrix_UB_32      -0.0911959000
_diffrn_orient_matrix_UB_33      0.0367214000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.255
_diffrn_reflns_theta_min         2.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.719
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+9.2283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10645
_reflns_number_total             11683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02645d2.cif
_cod_data_source_block           4cbht3u
_cod_depositor_comments
'Adding full bibliography for 7063372--7063376.cif.'
_cod_database_code               7063375
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C122 H112 N26 O16 P2 U3'
_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_max   0.569
_shelx_estimated_absorpt_t_min   0.429
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1B(0.555) H1BA(0.555) H1BB(0.555) H1BC(0.555) C1A(0.445)
 H1AA(0.445) H1AB(0.445) H1AC(0.445) C19(0.40905) H1(0.409) O2B(0.5) O2A(0.5)
 C18(0.589) H4(0.589)
3.a Aromatic/amide H refined with riding coordinates:
 C16'(H16'), C00Y(H00Y), C14'(H14'), C013(H013), C10(H10), C015(H015),
 C13(H13), C01A(H01F), C7(H7), C15'(H15'), C01E(H01I), C01F(H01J), C8(H8),
 C16(H16), C01J(H01K), C01K(H01N), C14(H14), C13'(H13'), C01O(H01O), C01P(H01P),
  C9'(H9'), C7'(H7'), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C9(H9), C10'(H10'),
 C8'(H8'), C15(H15), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
  C029(H029), C02A(H02A), C19(H1), C18(H4)
3.b Idealised Me refined as rotating group:
 C00R(H00D,H00E,H00F), C4'(H4'A,H4'B,H4'C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C),
 C1'(H1'A,H1'B,H1'C), C1B(H1BA,H1BB,H1BC), C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.767
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
U2 U 0.500000 0.000000 0.500000 0.01805(5) Uani 1 2 d S . P . .
U1 U 0.62918(2) 0.30297(2) 0.62973(2) 0.02511(5) Uani 1 1 d . . . . .
P003 P 0.55942(9) -0.14399(9) 0.84990(7) 0.0267(2) Uani 1 1 d . . . . .
O4 O 0.8127(3) 0.3792(3) 0.6512(2) 0.0333(7) Uani 1 1 d . . . . .
O5 O 0.4215(3) -0.0021(2) 0.40108(19) 0.0257(6) Uani 1 1 d . . . . .
O1 O 0.6578(3) 0.2144(3) 0.6895(2) 0.0346(7) Uani 1 1 d . . . . .
O3' O 0.6198(2) 0.1771(2) 0.50680(18) 0.0231(6) Uani 1 1 d . . . . .
O4' O 0.5414(2) -0.1628(2) 0.44771(18) 0.0217(6) Uani 1 1 d . . . . .
N5' N 0.8010(3) 0.1230(3) 0.3990(2) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.8799(3) 0.4382(3) 0.7282(2) 0.0307(8) Uani 1 1 d . . . . .
O2 O 0.6013(3) 0.3929(2) 0.5696(2) 0.0313(7) Uani 1 1 d . . . . .
N6' N 0.9210(3) 0.0484(3) 0.3568(2) 0.0241(7) Uani 1 1 d . . . . .
N4' N 0.7825(3) -0.0581(3) 0.3946(2) 0.0220(7) Uani 1 1 d . . . . .
N3' N 0.6577(3) 0.0160(3) 0.4412(2) 0.0196(7) Uani 1 1 d . . . . .
N1' N 0.6928(3) 0.1921(3) 0.4612(3) 0.0276(8) Uani 1 1 d . . . . .
N2' N 0.6335(3) -0.1597(3) 0.4223(2) 0.0218(7) Uani 1 1 d . . . . .
N6 N 0.8944(3) 0.6273(3) 0.9840(2) 0.0293(8) Uani 1 1 d . . . . .
O3 O 0.5277(3) 0.3505(3) 0.7115(2) 0.0342(7) Uani 1 1 d . . . . .
N1 N 0.5715(3) 0.4148(3) 0.7900(3) 0.0318(9) Uani 1 1 d . . . . .
N5 N 0.7286(3) 0.5299(3) 0.8902(2) 0.0283(8) Uani 1 1 d . . . . .
C3' C 0.6938(3) -0.0650(3) 0.4202(2) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.7266(3) 0.4388(3) 0.7570(2) 0.0278(8) Uani 1 1 d . . . . .
C5' C 0.8298(3) 0.0370(3) 0.3848(2) 0.0209(8) Uani 1 1 d . . . . .
N4 N 0.8950(3) 0.5352(3) 0.8580(2) 0.0290(8) Uani 1 1 d . . . . .
C16' C 0.9863(4) -0.0961(4) 0.4054(3) 0.0257(9) Uani 1 1 d . . . . .
H16' H 0.929002 -0.122817 0.427701 0.031 Uiso 1 1 calc R U . . .
C2' C 0.7175(4) 0.1087(3) 0.4321(3) 0.0225(8) Uani 1 1 d . . . . .
C00R C 1.1900(6) 0.4098(5) 0.4484(4) 0.0504(15) Uani 1 1 d . . . . .
H00D H 1.147311 0.444579 0.416210 0.076 Uiso 1 1 calc R U . . .
H00E H 1.164774 0.334068 0.421807 0.076 Uiso 1 1 calc R U . . .
H00F H 1.266009 0.440705 0.451439 0.076 Uiso 1 1 calc R U . . .
C4' C 0.6753(4) -0.2447(3) 0.4334(3) 0.0285(9) Uani 1 1 d . . . . .
H4'A H 0.704981 -0.237613 0.492399 0.043 Uiso 1 1 calc R U . . .
H4'B H 0.732210 -0.241617 0.406281 0.043 Uiso 1 1 calc R U . . .
H4'C H 0.617216 -0.312638 0.409106 0.043 Uiso 1 1 calc R U . . .
C00T C 0.5750(4) -0.2188(4) 0.7595(3) 0.0302(10) Uani 1 1 d . . . . .
C6' C 0.9628(4) 0.1258(3) 0.3168(3) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.6775(4) 0.4634(3) 0.8138(3) 0.0271(9) Uani 1 1 d . . . . .
C00W C 0.6867(4) -0.0716(4) 0.9252(3) 0.0324(10) Uani 1 1 d . . . . .
C6 C 0.8510(4) 0.6714(4) 1.0441(3) 0.0287(9) Uani 1 1 d . . . . .
C00Y C 0.5583(4) -0.1886(4) 0.6855(3) 0.0305(10) Uani 1 1 d . . . . .
H00Y H 0.543247 -0.124798 0.683034 0.037 Uiso 1 1 calc R U . . .
C17' C 0.9915(3) -0.0123(3) 0.3689(3) 0.0239(8) Uani 1 1 d . . . . .
C11 C 0.9364(4) 0.7260(4) 1.1161(3) 0.0324(10) Uani 1 1 d . . . . .
C5 C 0.8360(4) 0.5604(3) 0.9067(3) 0.0267(9) Uani 1 1 d . . . . .
C14' C 1.1545(4) -0.0991(4) 0.3773(3) 0.0330(10) Uani 1 1 d . . . . .
H14' H 1.209568 -0.130364 0.380207 0.040 Uiso 1 1 calc R U . . .
C013 C 0.5835(4) -0.3454(4) 0.6180(3) 0.0356(11) Uani 1 1 d . . . . .
H013 H 0.584161 -0.389682 0.569200 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9181(5) 0.7782(5) 1.1857(3) 0.0408(12) Uani 1 1 d . . . . .
H10 H 0.975640 0.813883 1.234573 0.049 Uiso 1 1 calc R U . . .
C015 C 0.3905(4) -0.0645(4) 0.8389(3) 0.0337(10) Uani 1 1 d . . . . .
H015 H 0.358330 -0.120538 0.861004 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9929(4) 0.4515(4) 0.7403(3) 0.0376(11) Uani 1 1 d . . . . .
H4A H 1.001519 0.382150 0.725679 0.056 Uiso 1 1 calc R U . . .
H4B H 1.032874 0.486089 0.798166 0.056 Uiso 1 1 calc R U . . .
H4C H 1.020830 0.495267 0.705177 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4942(4) 0.4454(4) 0.8247(3) 0.0345(10) Uani 1 1 d . . . . .
H1A H 0.458722 0.482722 0.789671 0.052 Uiso 1 1 calc R U . . .
H1B H 0.530813 0.492058 0.880038 0.052 Uiso 1 1 calc R U . . .
H1C H 0.440180 0.382200 0.828160 0.052 Uiso 1 1 calc R U . . .
C13 C 1.1392(4) 0.7522(4) 1.1525(3) 0.0371(11) Uani 1 1 d . . . . .
H13 H 1.156146 0.791682 1.207701 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8352(4) 0.4719(3) 0.7830(3) 0.0279(9) Uani 1 1 d . . . . .
C01A C 0.5062(5) -0.2309(5) 0.9756(4) 0.0424(12) Uani 1 1 d . . . . .
H01F H 0.561652 -0.170614 1.012605 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7467(4) 0.6717(4) 1.0399(3) 0.0317(10) Uani 1 1 d . . . . .
H7 H 0.688487 0.636530 0.991367 0.038 Uiso 1 1 calc R U . . .
C15' C 1.0684(4) -0.1399(4) 0.4080(3) 0.0299(10) Uani 1 1 d . . . . .
H15' H 1.065844 -0.198772 0.431291 0.036 Uiso 1 1 calc R U . . .
C1' C 0.7378(4) 0.2978(3) 0.4520(3) 0.0304(10) Uani 1 1 d . . . . .
H1'A H 0.679426 0.322755 0.427844 0.046 Uiso 1 1 calc R U . . .
H1'B H 0.784394 0.296957 0.415894 0.046 Uiso 1 1 calc R U . . .
H1'C H 0.780150 0.345270 0.506190 0.046 Uiso 1 1 calc R U . . .
C01E C 0.3388(4) 0.0073(4) 0.8205(3) 0.0383(11) Uani 1 1 d . . . . .
H01I H 0.271489 0.001006 0.830903 0.046 Uiso 1 1 calc R U . . .
C01F C 0.5365(4) 0.0282(4) 0.7916(3) 0.0319(10) Uani 1 1 d . . . . .
H01J H 0.604439 0.036005 0.781884 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7319(4) 0.7260(4) 1.1105(3) 0.0375(11) Uani 1 1 d . . . . .
H8 H 0.661805 0.727865 1.109288 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0866(4) 0.6319(4) 0.9885(3) 0.0406(12) Uani 1 1 d . . . . .
H16 H 1.070082 0.591203 0.933698 0.049 Uiso 1 1 calc R U . . .
C11' C 1.0592(4) 0.1148(4) 0.3039(3) 0.0303(10) Uani 1 1 d . . . . .
C01J C 0.4831(5) 0.0987(4) 0.7728(3) 0.0350(11) Uani 1 1 d . . . . .
H01K H 0.514212 0.154500 0.749971 0.042 Uiso 1 1 calc R U . . .
C01K C 0.5637(4) -0.2518(4) 0.6157(3) 0.0353(11) Uani 1 1 d . . . . .
H01N H 0.553516 -0.230503 0.565460 0.042 Uiso 1 1 calc R U . . .
C14 C 1.2180(4) 0.7295(4) 1.1213(3) 0.0376(11) Uani 1 1 d . . . . .
H14 H 1.290626 0.753795 1.154760 0.045 Uiso 1 1 calc R U . . .
C13' C 1.1601(4) -0.0146(4) 0.3431(3) 0.0315(10) Uani 1 1 d . . . . .
H13' H 1.219186 0.013729 0.323061 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0067(4) 0.6557(4) 1.0206(3) 0.0315(10) Uani 1 1 d . . . . .
C01O C 0.5987(5) -0.3121(4) 0.7622(3) 0.0358(11) Uani 1 1 d . . . . .
H01O H 0.612212 -0.332180 0.812784 0.043 Uiso 1 1 calc R U . . .
C01P C 0.3844(4) 0.0872(4) 0.7874(3) 0.0349(11) Uani 1 1 d . . . . .
H01P H 0.347802 0.135324 0.774422 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.4908(4) -0.0535(4) 0.8244(3) 0.0277(9) Uani 1 1 d . . . . .
N01R N 1.1785(6) 0.4244(4) 0.5290(4) 0.0647(17) Uani 1 1 d . . . . .
C12' C 1.0777(4) 0.0292(4) 0.3383(3) 0.0284(9) Uani 1 1 d . . . . .
C9' C 1.0743(5) 0.2518(4) 0.2324(4) 0.0428(13) Uani 1 1 d . . . . .
H9' H 1.111635 0.295801 0.203616 0.051 Uiso 1 1 calc R U . . .
C7' C 0.9211(4) 0.1991(4) 0.2866(3) 0.0333(10) Uani 1 1 d . . . . .
H7' H 0.855922 0.206576 0.294469 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0342(4) 0.7157(4) 1.1008(3) 0.0314(10) Uani 1 1 d . . . . .
C01W C 0.6026(5) -0.3749(4) 0.6922(3) 0.0395(12) Uani 1 1 d . . . . .
H01W H 0.618392 -0.438362 0.694367 0.047 Uiso 1 1 calc R U . . .
C01X C 0.4812(4) -0.2402(4) 0.8918(3) 0.0324(10) Uani 1 1 d . . . . .
C01Y C 0.7097(5) 0.0328(4) 0.9673(4) 0.0428(12) Uani 1 1 d . . . . .
H01Y H 0.659012 0.068194 0.954380 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.3969(5) -0.3263(4) 0.8377(4) 0.0436(13) Uani 1 1 d . . . . .
H01Z H 0.377514 -0.330420 0.780336 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8149(5) 0.7771(5) 1.1821(4) 0.0471(14) Uani 1 1 d . . . . .
H9 H 0.800673 0.811772 1.229060 0.057 Uiso 1 1 calc R U . . .
C10' C 1.1152(5) 0.1786(4) 0.2621(3) 0.0389(12) Uani 1 1 d . . . . .
H10' H 1.180624 0.172007 0.254129 0.047 Uiso 1 1 calc R U . . .
C8' C 0.9787(5) 0.2611(4) 0.2444(3) 0.0406(12) Uani 1 1 d . . . . .
H8' H 0.951691 0.311535 0.223091 0.049 Uiso 1 1 calc R U . . .
C15 C 1.1907(5) 0.6710(5) 1.0409(4) 0.0446(13) Uani 1 1 d . . . . .
H15 H 1.246307 0.656860 1.020411 0.054 Uiso 1 1 calc R U . . .
C024 C 0.8799(5) 0.0333(5) 1.0481(4) 0.0527(15) Uani 1 1 d . . . . .
H024 H 0.945721 0.068525 1.090464 0.063 Uiso 1 1 calc R U . . .
C025 C 0.7623(5) -0.1224(5) 0.9452(4) 0.0469(14) Uani 1 1 d . . . . .
H025 H 0.748011 -0.193284 0.916396 0.056 Uiso 1 1 calc R U . . .
C026 C 0.8573(5) -0.0697(5) 1.0065(5) 0.0558(16) Uani 1 1 d . . . . .
H026 H 0.907964 -0.104925 1.020283 0.067 Uiso 1 1 calc R U . . .
C027 C 0.3413(6) -0.4058(5) 0.8682(5) 0.0575(18) Uani 1 1 d . . . . .
H027 H 0.284614 -0.465413 0.831687 0.069 Uiso 1 1 calc R U . . .
C028 C 0.4494(5) -0.3107(6) 1.0053(5) 0.0545(17) Uani 1 1 d . . . . .
H028 H 0.465958 -0.305302 1.062874 0.065 Uiso 1 1 calc R U . . .
C029 C 0.8074(6) 0.0854(5) 1.0284(4) 0.0545(16) Uani 1 1 d . . . . .
H029 H 0.823837 0.157087 1.056368 0.065 Uiso 1 1 calc R U . . .
C02A C 0.3690(6) -0.3976(5) 0.9513(5) 0.0576(18) Uani 1 1 d . . . . .
H02A H 0.331989 -0.452828 0.971978 0.069 Uiso 1 1 calc R U . . .
C1B C 1.0916(17) 0.3636(15) 0.5467(14) 0.090(6) Uani 0.555 1 d . . P A 2
H1BA H 1.060664 0.294907 0.506359 0.135 Uiso 0.555 1 calc R U P A 2
H1BB H 1.037528 0.399130 0.544473 0.135 Uiso 0.555 1 calc R U P A 2
H1BC H 1.114322 0.353056 0.602094 0.135 Uiso 0.555 1 calc R U P A 2
C1A C 1.0483(17) 0.406(2) 0.5144(16) 0.092(7) Uani 0.445 1 d . . P A 1
H1AA H 1.006664 0.332086 0.485086 0.138 Uiso 0.445 1 calc R U P A 1
H1AB H 1.027017 0.452717 0.481537 0.138 Uiso 0.445 1 calc R U P A 1
H1AC H 1.034265 0.421507 0.567782 0.138 Uiso 0.445 1 calc R U P A 1
C19 C 1.281(2) 0.4755(18) 0.5914(18) 0.043(5) Uani 0.409 1 d . . P A 2
H1 H 1.344320 0.493836 0.574716 0.051 Uiso 0.409 1 calc R U P A 2
O2B O 1.2883(15) 0.4966(11) 0.6670(9) 0.085(4) Uani 0.5 1 d . . P A 2
O2A O 1.2140(15) 0.4986(13) 0.6626(10) 0.096(5) Uani 0.5 1 d . . P A 1
C18 C 1.238(2) 0.4772(16) 0.6000(15) 0.070(6) Uani 0.589 1 d . . P A 1
H4 H 1.312811 0.504024 0.604882 0.084 Uiso 0.589 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 3 0.0314
-5 -3 -4 0.0322
-2 8 -5 0.0162
5 2 5 0.0307
8 -6 -2 0.0367
-8 3 5 0.0140
7 1 -8 0.0257
7 1 2 0.0255
-6 -3 -1 0.0266
6 -6 6 0.0292
6 -5 -7 0.0298
-1 -1 11 0.0242
-9 1 3 0.0154
0 -8 7 0.0294
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
_geom_angle_publ_flag
U1 U2 U1 180.0 . 2_656 ?
O5 U2 U1 72.70(9) . 2_656 ?
O5 U2 U1 72.70(9) 2_656 . ?
O5 U2 U1 107.30(9) 2_656 2_656 ?
O5 U2 U1 107.30(9) . . ?
O5 U2 O5 180.00(19) . 2_656 ?
O5 U2 O3' 91.15(12) 2_656 . ?
O5 U2 O3' 88.85(12) 2_656 2_656 ?
O5 U2 O3' 91.15(12) . 2_656 ?
O5 U2 O3' 88.85(12) . . ?
O5 U2 O4' 93.79(12) . . ?
O5 U2 O4' 93.79(12) 2_656 2_656 ?
O5 U2 O4' 86.21(12) 2_656 . ?
O5 U2 O4' 86.21(12) . 2_656 ?
O5 U2 N3' 87.83(13) . . ?
O5 U2 N3' 92.17(13) 2_656 . ?
O5 U2 N3' 92.17(13) . 2_656 ?
O5 U2 N3' 87.83(13) 2_656 2_656 ?
O3' U2 U1 145.16(7) 2_656 . ?
O3' U2 U1 34.84(7) 2_656 2_656 ?
O3' U2 U1 145.16(7) . 2_656 ?
O3' U2 U1 34.84(7) . . ?
O3' U2 O3' 180.0 . 2_656 ?
O3' U2 O4' 121.06(9) . . ?
O3' U2 O4' 58.94(9) . 2_656 ?
O3' U2 O4' 121.06(9) 2_656 2_656 ?
O3' U2 O4' 58.94(9) 2_656 . ?
O3' U2 N3' 119.23(10) 2_656 . ?
O3' U2 N3' 119.22(10) . 2_656 ?
O3' U2 N3' 60.77(10) 2_656 2_656 ?
O3' U2 N3' 60.78(10) . . ?
O4' U2 U1 35.52(7) . 2_656 ?
O4' U2 U1 35.52(7) 2_656 . ?
O4' U2 U1 144.48(7) 2_656 2_656 ?
O4' U2 U1 144.48(7) . . ?
O4' U2 O4' 180.0 . 2_656 ?
O4' U2 N3' 60.52(10) 2_656 2_656 ?
O4' U2 N3' 119.48(10) 2_656 . ?
O4' U2 N3' 60.52(10) . . ?
O4' U2 N3' 119.48(10) . 2_656 ?
N3' U2 U1 88.60(7) . 2_656 ?
N3' U2 U1 88.60(7) 2_656 . ?
N3' U2 U1 91.40(7) 2_656 2_656 ?
N3' U2 U1 91.40(7) . . ?
N3' U2 N3' 180.0 2_656 . ?
O4 U1 O3' 89.77(11) . . ?
O4 U1 O4' 149.55(10) . 2_656 ?
O4 U1 N3 63.73(12) . . ?
O1 U1 O4 88.65(15) . . ?
O1 U1 O3' 89.21(13) . . ?
O1 U1 O4' 87.66(13) . 2_656 ?
O1 U1 O2 179.59(16) . . ?
O1 U1 O3 90.33(15) . . ?
O1 U1 N3 84.59(14) . . ?
O3' U1 O4' 59.97(10) . 2_656 ?
O2 U1 O4 90.95(14) . . ?
O2 U1 O3' 90.87(13) . . ?
O2 U1 O4' 92.73(13) . 2_656 ?
O2 U1 O3 89.84(14) . . ?
O2 U1 N3 95.15(14) . . ?
O3 U1 O4 126.96(12) . . ?
O3 U1 O3' 143.25(11) . . ?
O3 U1 O4' 83.29(11) . 2_656 ?
O3 U1 N3 63.39(12) . . ?
N3 U1 O3' 152.84(12) . . ?
N3 U1 O4' 145.65(11) . 2_656 ?
C00T P003 C01X 105.4(2) . . ?
C00W P003 C00T 111.8(2) . . ?
C00W P003 C01X 109.1(2) . . ?
C01Q P003 C00T 111.1(2) . . ?
C01Q P003 C00W 108.9(2) . . ?
C01Q P003 C01X 110.4(2) . . ?
N2 O4 U1 121.1(3) . . ?
U1 O3' U2 109.87(11) . . ?
N1' O3' U2 122.1(2) . . ?
N1' O3' U1 125.4(2) . . ?
U1 O4' U2 108.14(10) 2_656 . ?
N2' O4' U2 123.0(2) . . ?
N2' O4' U1 118.9(2) . 2_656 ?
C5' N5' C2' 112.9(3) . . ?
O4 N2 C4 115.1(4) . . ?
C3 N2 O4 117.7(4) . . ?
C3 N2 C4 127.1(4) . . ?
C5' N6' C6' 126.0(4) . . ?
C5' N6' C17' 125.5(4) . . ?
C6' N6' C17' 108.4(4) . . ?
C5' N4' C3' 113.7(3) . . ?
C3' N3' U2 123.7(3) . . ?
C2' N3' U2 122.5(3) . . ?
C2' N3' C3' 113.7(3) . . ?
O3' N1' C1' 117.5(3) . . ?
C2' N1' O3' 116.7(3) . . ?
C2' N1' C1' 125.8(4) . . ?
O4' N2' C4' 115.9(3) . . ?
C3' N2' O4' 115.9(3) . . ?
C3' N2' C4' 123.3(4) . . ?
C5 N6 C6 126.2(4) . . ?
C5 N6 C17 126.2(4) . . ?
C17 N6 C6 107.3(4) . . ?
N1 O3 U1 123.5(3) . . ?
O3 N1 C1 113.7(4) . . ?
C2 N1 O3 116.5(4) . . ?
C2 N1 C1 126.7(4) . . ?
C5 N5 C2 112.3(4) . . ?
N3' C3' N4' 125.6(4) . . ?
N2' C3' N4' 118.2(4) . . ?
N2' C3' N3' 116.1(4) . . ?
C2 N3 U1 121.5(3) . . ?
C2 N3 C3 115.9(4) . . ?
C3 N3 U1 120.3(3) . . ?
N5' C5' N6' 116.1(4) . . ?
N4' C5' N5' 127.7(4) . . ?
N4' C5' N6' 116.2(4) . . ?
C5 N4 C3 113.6(4) . . ?
C17' C16' H16' 121.3 . . ?
C17' C16' C15' 117.4(4) . . ?
C15' C16' H16' 121.3 . . ?
N3' C2' N5' 126.0(4) . . ?
N1' C2' N5' 118.6(4) . . ?
N1' C2' N3' 115.4(4) . . ?
H00D C00R H00E 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
N01R C00R H00D 109.5 . . ?
N01R C00R H00E 109.5 . . ?
N01R C00R H00F 109.5 . . ?
N2' C4' H4'A 109.5 . . ?
N2' C4' H4'B 109.5 . . ?
N2' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C00Y C00T P003 121.2(4) . . ?
C00Y C00T C01O 119.3(5) . . ?
C01O C00T P003 119.5(4) . . ?
N6' C6' C11' 108.3(4) . . ?
C7' C6' N6' 130.9(4) . . ?
C7' C6' C11' 120.7(4) . . ?
N1 C2 N5 121.1(4) . . ?
N1 C2 N3 114.0(4) . . ?
N3 C2 N5 124.9(4) . . ?
C01Y C00W P003 121.3(4) . . ?
C01Y C00W C025 119.2(5) . . ?
C025 C00W P003 119.4(4) . . ?
C11 C6 N6 107.9(4) . . ?
C7 C6 N6 131.5(4) . . ?
C7 C6 C11 120.6(4) . . ?
C00T C00Y H00Y 120.2 . . ?
C01K C00Y C00T 119.7(4) . . ?
C01K C00Y H00Y 120.2 . . ?
C16' C17' N6' 130.7(4) . . ?
C16' C17' C12' 121.3(4) . . ?
C12' C17' N6' 107.9(4) . . ?
C6 C11 C12 108.0(4) . . ?
C10 C11 C6 120.8(5) . . ?
C10 C11 C12 131.1(5) . . ?
N5 C5 N6 116.0(4) . . ?
N5 C5 N4 128.4(4) . . ?
N4 C5 N6 115.5(4) . . ?
C15' C14' H14' 119.7 . . ?
C13' C14' H14' 119.7 . . ?
C13' C14' C15' 120.5(4) . . ?
C01K C013 H013 120.1 . . ?
C01K C013 C01W 119.8(5) . . ?
C01W C013 H013 120.1 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C01E C015 H015 120.4 . . ?
C01E C015 C01Q 119.3(5) . . ?
C01Q C015 H015 120.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C12 118.1(5) . . ?
C12 C13 H13 120.9 . . ?
N2 C3 N3 114.2(4) . . ?
N2 C3 N4 121.6(4) . . ?
N4 C3 N3 124.2(4) . . ?
C01X C01A H01F 120.4 . . ?
C01X C01A C028 119.2(6) . . ?
C028 C01A H01F 120.4 . . ?
C6 C7 H7 121.6 . . ?
C8 C7 C6 116.9(5) . . ?
C8 C7 H7 121.6 . . ?
C16' C15' C14' 121.6(4) . . ?
C16' C15' H15' 119.2 . . ?
C14' C15' H15' 119.2 . . ?
N1' C1' H1'A 109.5 . . ?
N1' C1' H1'B 109.5 . . ?
N1' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C015 C01E H01I 119.8 . . ?
C01P C01E C015 120.4(5) . . ?
C01P C01E H01I 119.8 . . ?
C01J C01F H01J 119.9 . . ?
C01Q C01F H01J 119.9 . . ?
C01Q C01F C01J 120.2(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.5(5) . . ?
C6' C11' C12' 107.4(4) . . ?
C10' C11' C6' 120.5(5) . . ?
C10' C11' C12' 132.1(5) . . ?
C01F C01J H01K 120.2 . . ?
C01P C01J C01F 119.6(5) . . ?
C01P C01J H01K 120.2 . . ?
C00Y C01K H01N 119.6 . . ?
C013 C01K C00Y 120.8(5) . . ?
C013 C01K H01N 119.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C14' C13' H13' 120.5 . . ?
C14' C13' C12' 119.0(4) . . ?
C12' C13' H13' 120.5 . . ?
C16 C17 N6 130.4(5) . . ?
C12 C17 N6 109.6(4) . . ?
C12 C17 C16 120.0(5) . . ?
C00T C01O H01O 119.8 . . ?
C01W C01O C00T 120.5(5) . . ?
C01W C01O H01O 119.8 . . ?
C01E C01P C01J 120.8(5) . . ?
C01E C01P H01P 119.6 . . ?
C01J C01P H01P 119.6 . . ?
C015 C01Q P003 119.7(4) . . ?
C01F C01Q P003 120.6(4) . . ?
C01F C01Q C015 119.8(4) . . ?
C00R N01R C1A 104.1(10) . . ?
C00R N01R C19 112.2(11) . . ?
C1B N01R C00R 122.3(11) . . ?
C1B N01R C19 121.1(15) . . ?
C18 N01R C00R 135.6(12) . . ?
C18 N01R C1A 115.0(14) . . ?
C17' C12' C11' 107.9(4) . . ?
C13' C12' C17' 120.2(4) . . ?
C13' C12' C11' 131.9(4) . . ?
C10' C9' H9' 119.9 . . ?
C10' C9' C8' 120.2(5) . . ?
C8' C9' H9' 119.9 . . ?
C6' C7' H7' 121.3 . . ?
C8' C7' C6' 117.4(5) . . ?
C8' C7' H7' 121.3 . . ?
C13 C12 C11 130.6(5) . . ?
C17 C12 C11 107.2(4) . . ?
C17 C12 C13 122.1(5) . . ?
C013 C01W H01W 120.0 . . ?
C01O C01W C013 119.9(5) . . ?
C01O C01W H01W 120.0 . . ?
C01A C01X P003 120.8(4) . . ?
C01A C01X C01Z 120.5(5) . . ?
C01Z C01X P003 118.7(4) . . ?
C00W C01Y H01Y 120.0 . . ?
C00W C01Y C029 120.0(5) . . ?
C029 C01Y H01Y 120.0 . . ?
C01X C01Z H01Z 120.2 . . ?
C027 C01Z C01X 119.6(6) . . ?
C027 C01Z H01Z 120.2 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11' C10' H10' 120.5 . . ?
C9' C10' C11' 119.0(5) . . ?
C9' C10' H10' 120.5 . . ?
C9' C8' C7' 122.3(5) . . ?
C9' C8' H8' 118.9 . . ?
C7' C8' H8' 118.9 . . ?
C16 C15 H15 118.2 . . ?
C14 C15 C16 123.6(5) . . ?
C14 C15 H15 118.2 . . ?
C026 C024 H024 119.9 . . ?
C026 C024 C029 120.1(6) . . ?
C029 C024 H024 119.9 . . ?
C00W C025 H025 120.0 . . ?
C026 C025 C00W 119.9(6) . . ?
C026 C025 H025 120.0 . . ?
C024 C026 C025 120.9(6) . . ?
C024 C026 H026 119.6 . . ?
C025 C026 H026 119.6 . . ?
C01Z C027 H027 120.3 . . ?
C02A C027 C01Z 119.5(6) . . ?
C02A C027 H027 120.3 . . ?
C01A C028 H028 120.0 . . ?
C02A C028 C01A 120.0(6) . . ?
C02A C028 H028 120.0 . . ?
C01Y C029 H029 120.1 . . ?
C024 C029 C01Y 119.9(6) . . ?
C024 C029 H029 120.1 . . ?
C027 C02A C028 121.1(5) . . ?
C027 C02A H02A 119.4 . . ?
C028 C02A H02A 119.4 . . ?
N01R C1B H1BA 109.5 . . ?
N01R C1B H1BB 109.5 . . ?
N01R C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N01R C1A H1AA 109.5 . . ?
N01R C1A H1AB 109.5 . . ?
N01R C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N01R C19 H1 118.8 . . ?
O2B C19 N01R 122(2) . . ?
O2B C19 H1 118.8 . . ?
N01R C18 H4 115.4 . . ?
O2A C18 N01R 129(2) . . ?
O2A C18 H4 115.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U2 U1 4.01391(15) 2_656 ?
U2 U1 4.01390(15) . ?
U2 O5 1.781(3) . ?
U2 O5 1.781(3) 2_656 ?
U2 O3' 2.466(3) . ?
U2 O3' 2.466(3) 2_656 ?
U2 O4' 2.503(3) . ?
U2 O4' 2.503(3) 2_656 ?
U2 N3' 2.530(3) 2_656 ?
U2 N3' 2.530(3) . ?
U1 O4 2.319(3) . ?
U1 O1 1.777(3) . ?
U1 O3' 2.438(3) . ?
U1 O4' 2.454(3) 2_656 ?
U1 O2 1.793(3) . ?
U1 O3 2.309(3) . ?
U1 N3 2.430(4) . ?
P003 C00T 1.796(5) . ?
P003 C00W 1.795(5) . ?
P003 C01Q 1.790(5) . ?
P003 C01X 1.800(5) . ?
O4 N2 1.382(5) . ?
O3' N1' 1.385(5) . ?
O4' N2' 1.400(4) . ?
N5' C5' 1.334(5) . ?
N5' C2' 1.355(6) . ?
N2 C4 1.449(6) . ?
N2 C3 1.314(6) . ?
N6' C5' 1.401(5) . ?
N6' C6' 1.410(6) . ?
N6' C17' 1.428(5) . ?
N4' C3' 1.352(5) . ?
N4' C5' 1.330(5) . ?
N3' C3' 1.351(5) . ?
N3' C2' 1.350(5) . ?
N1' C2' 1.320(5) . ?
N1' C1' 1.447(5) . ?
N2' C3' 1.329(5) . ?
N2' C4' 1.444(5) . ?
N6 C6 1.424(6) . ?
N6 C5 1.390(6) . ?
N6 C17 1.416(6) . ?
O3 N1 1.374(5) . ?
N1 C2 1.331(6) . ?
N1 C1 1.435(6) . ?
N5 C2 1.363(6) . ?
N5 C5 1.340(6) . ?
N3 C2 1.346(6) . ?
N3 C3 1.350(6) . ?
N4 C5 1.347(6) . ?
N4 C3 1.349(6) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.384(6) . ?
C16' C15' 1.393(6) . ?
C00R H00D 0.9800 . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R N01R 1.416(8) . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C00T C00Y 1.393(7) . ?
C00T C01O 1.398(7) . ?
C6' C11' 1.413(7) . ?
C6' C7' 1.393(7) . ?
C00W C01Y 1.392(8) . ?
C00W C025 1.398(8) . ?
C6 C11 1.407(7) . ?
C6 C7 1.397(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01K 1.383(7) . ?
C17' C12' 1.402(6) . ?
C11 C10 1.393(7) . ?
C11 C12 1.442(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.399(7) . ?
C14' C13' 1.368(7) . ?
C013 H013 0.9500 . ?
C013 C01K 1.377(7) . ?
C013 C01W 1.391(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(8) . ?
C015 H015 0.9500 . ?
C015 C01E 1.388(7) . ?
C015 C01Q 1.404(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(8) . ?
C13 C12 1.392(7) . ?
C01A H01F 0.9500 . ?
C01A C01X 1.379(8) . ?
C01A C028 1.388(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C15' H15' 0.9500 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C01E H01I 0.9500 . ?
C01E C01P 1.371(8) . ?
C01F H01J 0.9500 . ?
C01F C01J 1.389(7) . ?
C01F C01Q 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(7) . ?
C16 C15 1.386(8) . ?
C11' C12' 1.449(7) . ?
C11' C10' 1.390(7) . ?
C01J H01K 0.9500 . ?
C01J C01P 1.384(8) . ?
C01K H01N 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(8) . ?
C13' H13' 0.9500 . ?
C13' C12' 1.395(7) . ?
C17 C12 1.388(7) . ?
C01O H01O 0.9500 . ?
C01O C01W 1.374(7) . ?
C01P H01P 0.9500 . ?
N01R C1B 1.363(18) . ?
N01R C1A 1.66(2) . ?
N01R C19 1.44(3) . ?
N01R C18 1.26(3) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.382(8) . ?
C9' C8' 1.389(8) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.393(7) . ?
C01W H01W 0.9500 . ?
C01X C01Z 1.393(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C029 1.397(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.386(8) . ?
C9 H9 0.9500 . ?
C10' H10' 0.9500 . ?
C8' H8' 0.9500 . ?
C15 H15 0.9500 . ?
C024 H024 0.9500 . ?
C024 C026 1.374(10) . ?
C024 C029 1.378(10) . ?
C025 H025 0.9500 . ?
C025 C026 1.376(9) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02A 1.370(11) . ?
C028 H028 0.9500 . ?
C028 C02A 1.377(11) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C19 H1 0.9500 . ?
C19 O2B 1.26(3) . ?
O2A C18 1.21(3) . ?
C18 H4 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 O3' N1' C2' -18.3(5) . . . . ?
U2 O3' N1' C1' 163.7(3) . . . . ?
U2 O4' N2' C3' -6.0(4) . . . . ?
U2 O4' N2' C4' 150.0(3) . . . . ?
U2 N3' C3' N4' -174.6(3) . . . . ?
U2 N3' C3' N2' 8.1(5) . . . . ?
U2 N3' C2' N5' -178.0(3) . . . . ?
U2 N3' C2' N1' 4.5(5) . . . . ?
U1 O4 N2 C4 160.5(3) . . . . ?
U1 O4 N2 C3 -16.7(5) . . . . ?
U1 O3' N1' C2' 141.5(3) . . . . ?
U1 O3' N1' C1' -36.6(5) . . . . ?
U1 O4' N2' C3' 135.4(3) 2_656 . . . ?
U1 O4' N2' C4' -68.6(4) 2_656 . . . ?
U1 O3 N1 C2 10.3(5) . . . . ?
U1 O3 N1 C1 171.9(3) . . . . ?
U1 N3 C2 N1 -6.3(5) . . . . ?
U1 N3 C2 N5 172.5(3) . . . . ?
U1 N3 C3 N2 10.8(5) . . . . ?
U1 N3 C3 N4 -170.1(3) . . . . ?
P003 C00T C00Y C01K -175.5(4) . . . . ?
P003 C00T C01O C01W 174.8(4) . . . . ?
P003 C00W C01Y C029 176.8(5) . . . . ?
P003 C00W C025 C026 -175.9(5) . . . . ?
P003 C01X C01Z C027 174.7(5) . . . . ?
O4 N2 C3 N3 3.2(6) . . . . ?
O4 N2 C3 N4 -176.0(4) . . . . ?
O3' N1' C2' N5' -169.3(4) . . . . ?
O3' N1' C2' N3' 8.3(6) . . . . ?
O4' N2' C3' N4' -178.8(3) . . . . ?
O4' N2' C3' N3' -1.3(5) . . . . ?
N6' C6' C11' C12' -1.0(5) . . . . ?
N6' C6' C11' C10' 177.2(4) . . . . ?
N6' C6' C7' C8' -175.5(5) . . . . ?
N6' C17' C12' C11' -1.9(5) . . . . ?
N6' C17' C12' C13' 179.2(4) . . . . ?
N6 C6 C11 C10 179.5(5) . . . . ?
N6 C6 C11 C12 -0.2(5) . . . . ?
N6 C6 C7 C8 -177.9(5) . . . . ?
N6 C17 C12 C11 0.1(5) . . . . ?
N6 C17 C12 C13 178.2(4) . . . . ?
O3 N1 C2 N5 179.1(4) . . . . ?
O3 N1 C2 N3 -2.1(6) . . . . ?
C3' N4' C5' N5' 1.7(6) . . . . ?
C3' N4' C5' N6' -178.8(4) . . . . ?
C3' N3' C2' N5' 5.3(6) . . . . ?
C3' N3' C2' N1' -172.1(4) . . . . ?
C5' N5' C2' N3' -8.2(6) . . . . ?
C5' N5' C2' N1' 169.1(4) . . . . ?
C5' N6' C6' C11' 175.9(4) . . . . ?
C5' N6' C6' C7' -8.8(8) . . . . ?
C5' N6' C17' C16' 3.5(7) . . . . ?
C5' N6' C17' C12' -174.8(4) . . . . ?
C5' N4' C3' N3' -5.2(6) . . . . ?
C5' N4' C3' N2' 172.0(4) . . . . ?
C16' C17' C12' C11' 179.6(4) . . . . ?
C16' C17' C12' C13' 0.7(7) . . . . ?
C2' N5' C5' N6' -175.1(4) . . . . ?
C2' N5' C5' N4' 4.4(6) . . . . ?
C2' N3' C3' N4' 2.0(6) . . . . ?
C2' N3' C3' N2' -175.3(4) . . . . ?
C00R N01R C19 O2B 179.4(15) . . . . ?
C00R N01R C18 O2A 165.0(18) . . . . ?
C4' N2' C3' N4' 27.2(6) . . . . ?
C4' N2' C3' N3' -155.4(4) . . . . ?
C00T P003 C00W C01Y 136.6(4) . . . . ?
C00T P003 C00W C025 -46.7(5) . . . . ?
C00T P003 C01Q C015 117.1(4) . . . . ?
C00T P003 C01Q C01F -63.8(4) . . . . ?
C00T P003 C01X C01A 138.7(4) . . . . ?
C00T P003 C01X C01Z -39.4(5) . . . . ?
C00T C00Y C01K C013 1.1(8) . . . . ?
C00T C01O C01W C013 0.3(9) . . . . ?
C6' N6' C5' N5' -22.6(6) . . . . ?
C6' N6' C5' N4' 157.8(4) . . . . ?
C6' N6' C17' C16' 179.6(5) . . . . ?
C6' N6' C17' C12' 1.3(5) . . . . ?
C6' C11' C12' C17' 1.8(5) . . . . ?
C6' C11' C12' C13' -179.5(5) . . . . ?
C6' C11' C10' C9' -1.0(8) . . . . ?
C6' C7' C8' C9' -0.2(8) . . . . ?
C2 N5 C5 N6 -179.1(4) . . . . ?
C2 N5 C5 N4 1.3(7) . . . . ?
C2 N3 C3 N2 174.1(4) . . . . ?
C2 N3 C3 N4 -6.8(6) . . . . ?
C00W P003 C00T C00Y -107.7(4) . . . . ?
C00W P003 C00T C01O 75.8(5) . . . . ?
C00W P003 C01Q C015 -119.4(4) . . . . ?
C00W P003 C01Q C01F 59.7(4) . . . . ?
C00W P003 C01X C01A 18.4(5) . . . . ?
C00W P003 C01X C01Z -159.6(4) . . . . ?
C00W C01Y C029 C024 -1.3(10) . . . . ?
C00W C025 C026 C024 -0.8(10) . . . . ?
C6 N6 C5 N5 -4.5(6) . . . . ?
C6 N6 C5 N4 175.2(4) . . . . ?
C6 N6 C17 C16 179.5(5) . . . . ?
C6 N6 C17 C12 -0.2(5) . . . . ?
C6 C11 C10 C9 -1.3(8) . . . . ?
C6 C11 C12 C13 -177.9(5) . . . . ?
C6 C11 C12 C17 0.0(5) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C00Y C00T C01O C01W -1.7(8) . . . . ?
C17' N6' C5' N5' 152.9(4) . . . . ?
C17' N6' C5' N4' -26.7(6) . . . . ?
C17' N6' C6' C11' -0.2(5) . . . . ?
C17' N6' C6' C7' 175.1(5) . . . . ?
C17' C16' C15' C14' 1.8(7) . . . . ?
C11 C6 C7 C8 -1.5(7) . . . . ?
C11 C10 C9 C8 -0.6(9) . . . . ?
C5 N6 C6 C11 174.5(4) . . . . ?
C5 N6 C6 C7 -8.8(8) . . . . ?
C5 N6 C17 C16 5.2(8) . . . . ?
C5 N6 C17 C12 -174.4(4) . . . . ?
C5 N5 C2 N1 172.0(4) . . . . ?
C5 N5 C2 N3 -6.7(6) . . . . ?
C5 N4 C3 N2 -178.9(4) . . . . ?
C5 N4 C3 N3 2.0(6) . . . . ?
C14' C13' C12' C17' 0.8(7) . . . . ?
C14' C13' C12' C11' -177.8(5) . . . . ?
C10 C11 C12 C13 2.5(10) . . . . ?
C10 C11 C12 C17 -179.6(6) . . . . ?
C015 C01E C01P C01J -0.9(8) . . . . ?
C4 N2 C3 N3 -173.5(5) . . . . ?
C4 N2 C3 N4 7.3(7) . . . . ?
C1 N1 C2 N5 20.3(7) . . . . ?
C1 N1 C2 N3 -160.9(5) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C3 N3 C2 N1 -169.4(4) . . . . ?
C3 N3 C2 N5 9.4(7) . . . . ?
C3 N4 C5 N6 -178.7(4) . . . . ?
C3 N4 C5 N5 0.9(7) . . . . ?
C01A C01X C01Z C027 -3.4(8) . . . . ?
C01A C028 C02A C027 -1.9(10) . . . . ?
C7 C6 C11 C10 2.3(8) . . . . ?
C7 C6 C11 C12 -177.3(4) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
C15' C16' C17' N6' 179.9(4) . . . . ?
C15' C16' C17' C12' -2.0(7) . . . . ?
C15' C14' C13' C12' -1.0(7) . . . . ?
C1' N1' C2' N5' 8.5(7) . . . . ?
C1' N1' C2' N3' -173.8(4) . . . . ?
C01E C015 C01Q P003 178.7(4) . . . . ?
C01E C015 C01Q C01F -0.4(7) . . . . ?
C01F C01J C01P C01E 0.2(8) . . . . ?
C16 C17 C12 C11 -179.6(5) . . . . ?
C16 C17 C12 C13 -1.5(8) . . . . ?
C11' C6' C7' C8' -0.7(7) . . . . ?
C01J C01F C01Q P003 -179.3(4) . . . . ?
C01J C01F C01Q C015 -0.2(7) . . . . ?
C01K C013 C01W C01O 1.8(9) . . . . ?
C14 C13 C12 C11 179.3(5) . . . . ?
C14 C13 C12 C17 1.7(8) . . . . ?
C13' C14' C15' C16' -0.3(7) . . . . ?
C17 N6 C6 C11 0.2(5) . . . . ?
C17 N6 C6 C7 177.0(5) . . . . ?
C17 N6 C5 N5 168.7(4) . . . . ?
C17 N6 C5 N4 -11.6(6) . . . . ?
C17 C16 C15 C14 0.8(9) . . . . ?
C01O C00T C00Y C01K 1.0(8) . . . . ?
C01Q P003 C00T C00Y 14.2(5) . . . . ?
C01Q P003 C00T C01O -162.3(4) . . . . ?
C01Q P003 C00W C01Y 13.5(5) . . . . ?
C01Q P003 C00W C025 -169.9(4) . . . . ?
C01Q P003 C01X C01A -101.3(5) . . . . ?
C01Q P003 C01X C01Z 80.7(5) . . . . ?
C01Q C015 C01E C01P 1.0(8) . . . . ?
C01Q C01F C01J C01P 0.3(7) . . . . ?
C12' C11' C10' C9' 176.6(5) . . . . ?
C7' C6' C11' C12' -176.9(4) . . . . ?
C7' C6' C11' C10' 1.3(7) . . . . ?
C12 C11 C10 C9 178.3(6) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C01W C013 C01K C00Y -2.5(8) . . . . ?
C01X P003 C00T C00Y 133.8(4) . . . . ?
C01X P003 C00T C01O -42.7(5) . . . . ?
C01X P003 C00W C01Y -107.2(5) . . . . ?
C01X P003 C00W C025 69.5(5) . . . . ?
C01X P003 C01Q C015 0.4(5) . . . . ?
C01X P003 C01Q C01F 179.5(4) . . . . ?
C01X C01A C028 C02A -0.2(9) . . . . ?
C01X C01Z C027 C02A 1.2(9) . . . . ?
C01Y C00W C025 C026 0.9(9) . . . . ?
C01Z C027 C02A C028 1.4(10) . . . . ?
C10' C11' C12' C17' -176.1(5) . . . . ?
C10' C11' C12' C13' 2.6(9) . . . . ?
C10' C9' C8' C7' 0.5(9) . . . . ?
C8' C9' C10' C11' 0.1(9) . . . . ?
C15 C16 C17 N6 -179.4(5) . . . . ?
C15 C16 C17 C12 0.3(8) . . . . ?
C025 C00W C01Y C029 0.2(9) . . . . ?
C026 C024 C029 C01Y 1.4(10) . . . . ?
C028 C01A C01X P003 -175.2(4) . . . . ?
C028 C01A C01X C01Z 2.8(8) . . . . ?
C029 C024 C026 C025 -0.3(11) . . . . ?
C1B N01R C19 O2B -24(2) . . . . ?
C1A N01R C18 O2A 16(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0409 -8.4857 2.9988 0.1039 0.4543 0.8848
-4.8248 -3.1009 -4.0267 0.2314 0.9719 0.0435
-2.0711 8.4024 -5.1186 -0.0217 -0.1118 -0.9935
5.2798 1.5264 5.0567 -0.2300 -0.9621 0.1466
7.8879 -5.8647 -1.9002 -0.7861 -0.0661 0.6146
-8.3444 2.9753 5.3370 0.9691 0.0790 -0.2336
6.8638 1.2815 -8.1975 -0.9545 -0.0781 -0.2878
7.0359 1.0825 2.0114 -0.5184 -0.8482 0.1085
-6.3152 -3.1799 -0.5448 0.5145 0.8442 0.1503
5.6035 -6.1638 5.6126 -0.2564 -0.4118 0.8745
6.0631 -4.6500 -7.4723 -0.8706 0.4148 0.2646
-1.1758 -0.5054 10.9908 0.5867 -0.6878 0.4274
-8.6316 0.9556 2.6010 0.8670 0.4735 -0.1553
-0.0724 -7.8183 6.5337 0.2721 0.1433 0.9516
