# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210528_uo2pdiop
_database_code_depnum_ccdc_archive 'CCDC 2350041'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Sanyo Onoda city University
Japan
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O4 U'
_chemical_formula_sum            'C19 H13 N3 O4 U'
_chemical_formula_weight         585.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   6.9774(2)
_cell_length_b                   6.9774(2)
_cell_length_c                   34.432(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1676.29(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.5280
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -3 -5 0.2030
-6 8 2 0.0700
9 4 6 0.1456
6 -8 -2 0.0492
-10 0 3 0.1621
0 1 -48 0.0262
10 0 5 0.1345
0 -1 48 0.0214
-8 6 0 0.0633
3 -9 -4 0.1054

_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6932
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.859
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      113.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 105.00   0.50   20.86    --   20.00  54.00  60.00   76
  2  ω    -73.00  12.00   0.50   20.86    --   20.00  54.00  30.00  170
  3  ω    -35.00  49.00   0.50   20.86    --   20.00  54.00 -90.00  168
  4  ω    -39.00 -13.00   0.50   20.86    --   20.00  54.00  60.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                2150
_reflns_number_total             2499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.011
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details 
;
 Flack x determined using 651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.069
_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)+(0.0262P)²+21.0676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2)
Uanis(O2) = Uanis(N1) = Uanis(N2)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C3(H3), C4(H4), C10(H10), C9(H9), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.53939(6) 0.53939(6) 0.500000 0.01567(15) Uani 1 2 d S T P . .
O2 O 0.5437(15) 0.8231(11) 0.5325(2) 0.0193(13) Uani 1 1 d . . . . .
O1 O 0.4201(11) 0.6495(11) 0.4601(2) 0.0184(18) Uani 1 1 d . . . . .
C2 C 0.4443(19) 1.042(2) 0.5813(3) 0.0211(10) Uani 1 1 d . . . . .
H2 H 0.550875 1.123412 0.576210 0.025 Uiso 1 1 calc R U . . .
N1 N 0.2570(16) 0.5894(14) 0.5458(3) 0.0193(13) Uani 1 1 d . . . . .
C7 C 0.1181(17) 0.461(2) 0.5487(3) 0.019(2) Uani 1 1 d . . . . .
H7 H 0.015304 0.478761 0.566404 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3151(19) 1.0927(18) 0.6095(4) 0.0211(10) Uani 1 1 d . . . . .
H3 H 0.333581 1.207733 0.623770 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1560(17) 0.9763(18) 0.6176(3) 0.0211(10) Uani 1 1 d . . . . .
H4 H 0.066048 1.013675 0.636865 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0004(15) -0.0004(15) 0.500000 0.023(3) Uani 1 2 d S T P . .
H10 H -0.096637 -0.096632 0.499999 0.028 Uiso 1 2 calc R U P . .
N2 N 0.2799(13) 0.2799(13) 0.500000 0.0193(13) Uani 1 2 d S T P . .
C6 C 0.2637(19) 0.7576(18) 0.5683(3) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.1273(19) 0.292(2) 0.5240(4) 0.021(3) Uani 1 1 d . . . . .
C1 C 0.4215(19) 0.8745(19) 0.5599(4) 0.0211(10) Uani 1 1 d . . . . .
C9 C -0.0141(16) 0.1512(15) 0.5256(4) 0.017(2) Uani 1 1 d . . . . .
H9 H -0.116456 0.159150 0.543718 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1309(19) 0.8086(17) 0.5975(3) 0.0211(10) Uani 1 1 d . . . . .
H5 H 0.025246 0.727434 0.603183 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O2 2.274(8) 7_556 ?
U1 O2 2.274(8) . ?
U1 O1 1.780(8) . ?
U1 O1 1.780(8) 7_556 ?
U1 N1 2.547(11) . ?
U1 N1 2.547(11) 7_556 ?
U1 N2 2.560(13) . ?
O2 C1 1.322(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(17) . ?
C2 C1 1.393(18) . ?
N1 C7 1.323(17) . ?
N1 C6 1.408(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.453(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(13) . ?
C10 C9 1.380(13) 7_556 ?
N2 C8 1.350(14) . ?
N2 C8 1.350(14) 7_556 ?
C6 C1 1.401(19) . ?
C6 C5 1.413(16) . ?
C8 C9 1.395(17) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?

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
O2 U1 O2 102.6(5) . 7_556 ?
O2 U1 N1 167.4(3) . 7_556 ?
O2 U1 N1 65.6(3) 7_556 7_556 ?
O2 U1 N1 167.4(3) 7_556 . ?
O2 U1 N1 65.6(3) . . ?
O2 U1 N2 128.7(3) 7_556 . ?
O2 U1 N2 128.7(3) . . ?
O1 U1 O2 90.6(3) 7_556 7_556 ?
O1 U1 O2 90.6(3) . . ?
O1 U1 O2 91.2(3) . 7_556 ?
O1 U1 O2 91.3(3) 7_556 . ?
O1 U1 O1 177.1(5) 7_556 . ?
O1 U1 N1 93.2(3) 7_556 7_556 ?
O1 U1 N1 93.2(4) . . ?
O1 U1 N1 85.5(4) 7_556 . ?
O1 U1 N1 85.5(4) . 7_556 ?
O1 U1 N2 88.6(3) 7_556 . ?
O1 U1 N2 88.6(3) . . ?
N1 U1 N1 126.5(5) . 7_556 ?
N1 U1 N2 63.3(2) . . ?
N1 U1 N2 63.3(2) 7_556 . ?
C1 O2 U1 125.4(8) . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 121.0(13) . . ?
C1 C2 H2 119.5 . . ?
C7 N1 U1 121.4(8) . . ?
C7 N1 C6 123.1(12) . . ?
C6 N1 U1 115.5(8) . . ?
N1 C7 H7 120.9 . . ?
N1 C7 C8 118.1(11) . . ?
C8 C7 H7 120.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(12) . . ?
C5 C4 H4 120.2 . . ?
C9 C10 H10 119.5 7_556 . ?
C9 C10 H10 119.5 . . ?
C9 C10 C9 121.0(14) 7_556 . ?
C8 N2 U1 120.8(8) . . ?
C8 N2 U1 120.8(8) 7_556 . ?
C8 N2 C8 118.4(16) 7_556 . ?
N1 C6 C5 125.5(13) . . ?
C1 C6 N1 113.4(11) . . ?
C1 C6 C5 121.0(12) . . ?
N2 C8 C7 116.4(12) . . ?
N2 C8 C9 122.4(13) . . ?
C9 C8 C7 121.2(12) . . ?
O2 C1 C2 122.1(12) . . ?
O2 C1 C6 119.8(12) . . ?
C2 C1 C6 118.1(12) . . ?
C10 C9 C8 117.8(12) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C4 C5 C6 119.4(13) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?

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
U1 O2 C1 C2 173.4(9) . . . . ?
U1 O2 C1 C6 -6.3(17) . . . . ?
U1 N1 C7 C8 -2.0(16) . . . . ?
U1 N1 C6 C1 3.4(13) . . . . ?
U1 N1 C6 C5 -175.3(9) . . . . ?
U1 N2 C8 C7 1.2(13) . . . . ?
U1 N2 C8 C9 -178.1(9) . . . . ?
C2 C3 C4 C5 1.2(19) . . . . ?
N1 C7 C8 N2 0.5(17) . . . . ?
N1 C7 C8 C9 179.9(12) . . . . ?
N1 C6 C1 O2 1.2(17) . . . . ?
N1 C6 C1 C2 -178.5(11) . . . . ?
N1 C6 C5 C4 179.3(11) . . . . ?
C7 N1 C6 C1 -178.9(12) . . . . ?
C7 N1 C6 C5 2.5(19) . . . . ?
C7 C8 C9 C10 177.0(10) . . . . ?
C3 C2 C1 O2 179.8(12) . . . . ?
C3 C2 C1 C6 -0.5(19) . . . . ?
C3 C4 C5 C6 -1.4(18) . . . . ?
N2 C8 C9 C10 -3.6(17) . . . . ?
C6 N1 C7 C8 -179.6(11) . . . . ?
C8 N2 C8 C7 -178.8(13) 7_556 . . . ?
C8 N2 C8 C9 1.9(9) 7_556 . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C6 C5 C4 0.8(18) . . . . ?
C9 C10 C9 C8 1.7(8) 7_556 . . . ?
C5 C6 C1 O2 179.9(11) . . . . ?
C5 C6 C1 C2 0.2(19) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;

# start Validation Reply Form
_vrf_PLAT971_210528_uo2pdiop     
;
PROBLEM:  Check Calcd Resid. Dens. 0.83Ang From U1 5.07 eA-3
PROBLEM:  Check Calcd Resid. Dens. 0.77Ang From U1 3.34 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom. 
;
_vrf_PLAT972_210528_uo2pdiop     
;
PROBLEM: Check Calcd Resid. Dens. 1.22Ang From U1 -3.93 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbuhpdiop_mo_3
_database_code_depnum_ccdc_archive 'CCDC 2350042'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Sanyo Onoda city University
Japan
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N3 O4 U, 0.075[CH2Cl2]'
_chemical_formula_sum            'C27.07 H29.15 Cl0.15 N3 O4 U'
_chemical_formula_weight         703.87
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1328(7)
_cell_length_b                   17.9440(8)
_cell_length_c                   10.8539(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.710(5)
_cell_angle_gamma                90
_cell_volume                     2591.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.7080
_cell_measurement_theta_min      2.7170
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    6.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -25 0 0.0469
2 25 0 0.0056
18 5 1 0.0284
6 0 -15 0.2478
-19 -6 1 0.0094
-5 0 15 0.1970
19 6 -1 0.0056

_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18264
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.781
_diffrn_reflns_theta_min         2.738
_diffrn_ambient_temperature      93.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  54.00   0.50    7.63    --    3.93  37.00 -90.00  108
  2  ω    -18.00  37.00   0.50    7.63    --    3.93 -99.00 150.00  110
  3  ω     -5.00  77.00   0.50    7.63    --    3.93  37.00 150.00  164
  4  ω     -5.00  24.00   0.50    7.63    --   -6.20 -99.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4942
_reflns_number_total             6455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.093
_refine_diff_density_min         -2.760
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+13.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15)
Uanis(C25) = Uanis(C26) = Uanis(C24) = Uanis(C27)
Uanis(O3) = Uanis(O1) = Uanis(O4) = Uanis(N3) = Uanis(N2) = Uanis(N1) =
Uanis(O2)
Uanis(C13) = Uanis(C12) = Uanis(C8) = Uanis(C7)
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C11(H11), C10(H10), C15(H15), C9(H9), C3(H3), C5(H5),
 C4(H4), C2(H2), C17(H17)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66320(2) 0.47724(2) 0.33452(2) 0.01262(9) Uani 1 1 d . . . . .
O2 O 0.6250(4) 0.4085(3) 0.4259(5) 0.0169(4) Uani 1 1 d . . . . .
O3 O 0.7353(4) 0.3868(3) 0.2507(4) 0.0169(4) Uani 1 1 d . . . . .
O4 O 0.7894(4) 0.5129(3) 0.5124(4) 0.0169(4) Uani 1 1 d . . . . .
O1 O 0.6893(4) 0.5485(3) 0.2332(5) 0.0169(4) Uani 1 1 d . . . . .
N2 N 0.4835(4) 0.5218(3) 0.2550(6) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.6151(4) 0.5724(4) 0.4793(5) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.5453(5) 0.4161(3) 0.1254(5) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.6919(5) 0.5920(4) 0.5940(6) 0.0156(6) Uani 1 1 d . . . . .
C26 C 0.9706(6) 0.4559(5) 0.7236(8) 0.0259(9) Uani 1 1 d . . . . .
H26A H 0.947382 0.435027 0.791838 0.039 Uiso 1 1 calc R U . . .
H26B H 1.037896 0.436827 0.734529 0.039 Uiso 1 1 calc R U . . .
H26C H 0.924115 0.441399 0.637346 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7856(5) 0.5570(4) 0.6082(6) 0.0156(6) Uani 1 1 d . . . . .
C13 C 0.5262(5) 0.6003(4) 0.4426(6) 0.0154(7) Uani 1 1 d . . . . .
H13 H 0.509350 0.637653 0.493625 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4541(5) 0.4379(4) 0.0741(6) 0.0154(7) Uani 1 1 d . . . . .
H7 H 0.411939 0.417596 -0.006554 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4158(5) 0.4948(4) 0.1423(6) 0.0154(7) Uani 1 1 d . . . . .
C11 C 0.3536(5) 0.6004(4) 0.2807(6) 0.0170(14) Uani 1 1 d . . . . .
H11 H 0.333072 0.636587 0.330352 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4515(5) 0.5740(4) 0.3221(6) 0.0154(7) Uani 1 1 d . . . . .
C18 C 0.8712(5) 0.5738(4) 0.7193(6) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.2855(5) 0.5723(4) 0.1640(7) 0.0180(14) Uani 1 1 d . . . . .
H10 H 0.217883 0.589226 0.133056 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5891(6) 0.3604(4) 0.0725(7) 0.0160(14) Uani 1 1 d . . . . .
C15 C 0.6833(5) 0.6414(4) 0.6904(6) 0.0156(6) Uani 1 1 d . . . . .
H15 H 0.620208 0.663600 0.680744 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3180(6) 0.5200(4) 0.0947(7) 0.0203(15) Uani 1 1 d . . . . .
H9 H 0.273154 0.501258 0.014324 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6918(6) 0.3470(4) 0.1452(6) 0.0178(15) Uani 1 1 d . . . . .
C16 C 0.7658(5) 0.6578(4) 0.7990(6) 0.0156(6) Uani 1 1 d . . . . .
C3 C 0.6953(6) 0.2541(4) -0.0135(7) 0.0204(15) Uani 1 1 d . . . . .
H3 H 0.731057 0.217699 -0.043728 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5403(6) 0.3204(4) -0.0425(6) 0.0175(15) Uani 1 1 d . . . . .
H5 H 0.471454 0.329261 -0.090550 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9741(6) 0.5391(5) 0.7343(8) 0.0259(9) Uani 1 1 d . . . . .
C4 C 0.5945(6) 0.2677(4) -0.0850(7) 0.0212(16) Uani 1 1 d . . . . .
H4 H 0.562680 0.240744 -0.163427 0.025 Uiso 1 1 calc R U . . .
C25 C 1.0071(6) 0.5717(5) 0.6218(7) 0.0259(9) Uani 1 1 d . . . . .
H25A H 1.070875 0.549026 0.624732 0.039 Uiso 1 1 calc R U . . .
H25B H 1.015512 0.625770 0.632618 0.039 Uiso 1 1 calc R U . . .
H25C H 0.955467 0.560722 0.537277 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7618(6) 0.7139(4) 0.9042(7) 0.0191(15) Uani 1 1 d . . . . .
C23 C 0.8006(6) 0.6776(5) 1.0401(7) 0.0217(16) Uani 1 1 d . . . . .
H23A H 0.763638 0.631277 1.039162 0.033 Uiso 1 1 calc R U . . .
H23B H 0.790472 0.711849 1.104926 0.033 Uiso 1 1 calc R U . . .
H23C H 0.872366 0.666580 1.063036 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7441(6) 0.2927(4) 0.1008(7) 0.0205(15) Uani 1 1 d . . . . .
H2 H 0.812579 0.282502 0.148831 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8573(5) 0.6228(4) 0.8099(6) 0.0156(6) Uani 1 1 d . . . . .
H17 H 0.913785 0.633623 0.885154 0.019 Uiso 1 1 calc R U . . .
C27 C 1.0539(6) 0.5610(5) 0.8619(7) 0.0259(9) Uani 1 1 d . . . . .
H27A H 1.035534 0.541759 0.935302 0.039 Uiso 1 1 calc R U . . .
H27B H 1.059006 0.615430 0.867651 0.039 Uiso 1 1 calc R U . . .
H27C H 1.118688 0.539946 0.865326 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6553(6) 0.7424(5) 0.8812(7) 0.0261(18) Uani 1 1 d . . . . .
H22A H 0.633096 0.772505 0.801138 0.039 Uiso 1 1 calc R U . . .
H22B H 0.654881 0.773070 0.955706 0.039 Uiso 1 1 calc R U . . .
H22C H 0.609737 0.700027 0.871888 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8281(6) 0.7816(5) 0.9037(8) 0.0252(17) Uani 1 1 d . . . . .
H21A H 0.897633 0.765205 0.921788 0.038 Uiso 1 1 calc R U . . .
H21B H 0.825474 0.817011 0.971218 0.038 Uiso 1 1 calc R U . . .
H21C H 0.803541 0.805823 0.817799 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O2 1.778(5) . ?
U1 O3 2.265(5) . ?
U1 O4 2.235(5) . ?
U1 O1 1.803(5) . ?
U1 N2 2.521(6) . ?
U1 N3 2.563(6) . ?
U1 N1 2.565(6) . ?
O3 C1 1.313(8) . ?
O4 C19 1.323(8) . ?
N2 C8 1.362(9) . ?
N2 C12 1.355(9) . ?
N3 C14 1.393(9) . ?
N3 C13 1.285(9) . ?
N1 C7 1.282(9) . ?
N1 C6 1.397(9) . ?
C14 C19 1.426(10) . ?
C14 C15 1.407(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.497(11) . ?
C19 C18 1.423(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.454(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.467(10) . ?
C8 C9 1.379(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(10) . ?
C11 C10 1.401(10) . ?
C18 C24 1.539(11) . ?
C18 C17 1.382(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(11) . ?
C6 C1 1.419(10) . ?
C6 C5 1.403(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(9) . ?
C9 H9 0.9500 . ?
C1 C2 1.403(10) . ?
C16 C20 1.538(10) . ?
C16 C17 1.406(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(11) . ?
C3 C2 1.385(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(11) . ?
C24 C25 1.560(11) . ?
C24 C27 1.513(10) . ?
C4 H4 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 C23 1.534(10) . ?
C20 C22 1.528(11) . ?
C20 C21 1.536(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O2 U1 O3 89.4(2) . . ?
O2 U1 O4 91.2(2) . . ?
O2 U1 O1 174.5(2) . . ?
O2 U1 N2 87.2(2) . . ?
O2 U1 N3 85.8(2) . . ?
O2 U1 N1 88.2(2) . . ?
O3 U1 N2 128.89(18) . . ?
O3 U1 N3 166.50(18) . . ?
O3 U1 N1 65.40(18) . . ?
O4 U1 O3 102.47(18) . . ?
O4 U1 N2 128.57(18) . . ?
O4 U1 N3 65.10(18) . . ?
O4 U1 N1 167.85(19) . . ?
O1 U1 O3 92.9(2) . . ?
O1 U1 O4 93.2(2) . . ?
O1 U1 N2 87.5(2) . . ?
O1 U1 N3 93.0(2) . . ?
O1 U1 N1 88.2(2) . . ?
N2 U1 N3 63.51(19) . . ?
N2 U1 N1 63.52(19) . . ?
N3 U1 N1 126.90(19) . . ?
C1 O3 U1 126.7(5) . . ?
C19 O4 U1 128.2(4) . . ?
C8 N2 U1 121.1(5) . . ?
C12 N2 U1 121.0(4) . . ?
C12 N2 C8 117.9(6) . . ?
C14 N3 U1 115.4(4) . . ?
C13 N3 U1 120.2(5) . . ?
C13 N3 C14 124.4(6) . . ?
C7 N1 U1 120.8(5) . . ?
C7 N1 C6 124.1(6) . . ?
C6 N1 U1 115.1(4) . . ?
N3 C14 C19 113.6(6) . . ?
N3 C14 C15 125.9(7) . . ?
C15 C14 C19 120.5(6) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
O4 C19 C14 117.5(6) . . ?
O4 C19 C18 123.0(6) . . ?
C18 C19 C14 119.5(6) . . ?
N3 C13 H13 120.3 . . ?
N3 C13 C12 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
N1 C7 H7 120.6 . . ?
N1 C7 C8 118.8(6) . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 115.7(6) . . ?
N2 C8 C9 122.1(7) . . ?
C9 C8 C7 122.2(6) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.5(7) . . ?
C10 C11 H11 120.8 . . ?
N2 C12 C13 115.8(6) . . ?
N2 C12 C11 122.6(6) . . ?
C11 C12 C13 121.6(7) . . ?
C19 C18 C24 120.5(6) . . ?
C17 C18 C19 116.9(6) . . ?
C17 C18 C24 122.5(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(7) . . ?
C9 C10 H10 120.4 . . ?
N1 C6 C1 113.8(6) . . ?
N1 C6 C5 125.3(7) . . ?
C5 C6 C1 120.8(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
O3 C1 C6 118.9(6) . . ?
O3 C1 C2 122.1(7) . . ?
C2 C1 C6 119.0(6) . . ?
C15 C16 C20 122.7(7) . . ?
C15 C16 C17 117.7(6) . . ?
C17 C16 C20 119.6(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(7) . . ?
C4 C5 H5 120.6 . . ?
C26 C24 C18 112.9(7) . . ?
C26 C24 C25 108.9(7) . . ?
C26 C24 C27 109.0(7) . . ?
C18 C24 C25 106.6(6) . . ?
C27 C24 C18 112.2(6) . . ?
C27 C24 C25 107.0(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C20 C16 110.2(6) . . ?
C23 C20 C21 108.6(6) . . ?
C22 C20 C16 112.3(6) . . ?
C22 C20 C23 108.2(6) . . ?
C22 C20 C21 107.6(7) . . ?
C21 C20 C16 109.9(6) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C18 C17 C16 124.9(6) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
U1 O3 C1 C6 0.4(9) . . . . ?
U1 O3 C1 C2 179.2(5) . . . . ?
U1 O4 C19 C14 -5.7(9) . . . . ?
U1 O4 C19 C18 177.9(5) . . . . ?
U1 N2 C8 C7 1.3(8) . . . . ?
U1 N2 C8 C9 -178.0(5) . . . . ?
U1 N2 C12 C13 -1.6(8) . . . . ?
U1 N2 C12 C11 179.4(5) . . . . ?
U1 N3 C14 C19 2.0(8) . . . . ?
U1 N3 C14 C15 -178.2(6) . . . . ?
U1 N3 C13 C12 3.7(9) . . . . ?
U1 N1 C7 C8 -4.4(9) . . . . ?
U1 N1 C6 C1 0.5(7) . . . . ?
U1 N1 C6 C5 -178.5(6) . . . . ?
O3 C1 C2 C3 -177.9(7) . . . . ?
O4 C19 C18 C24 -1.2(11) . . . . ?
O4 C19 C18 C17 177.8(7) . . . . ?
N2 C8 C9 C10 -2.1(11) . . . . ?
N3 C14 C19 O4 1.7(9) . . . . ?
N3 C14 C19 C18 178.3(6) . . . . ?
N3 C14 C15 C16 -178.5(7) . . . . ?
N3 C13 C12 N2 -1.4(10) . . . . ?
N3 C13 C12 C11 177.6(7) . . . . ?
N1 C7 C8 N2 2.1(10) . . . . ?
N1 C7 C8 C9 -178.7(7) . . . . ?
N1 C6 C1 O3 -0.6(10) . . . . ?
N1 C6 C1 C2 -179.4(6) . . . . ?
N1 C6 C5 C4 178.4(7) . . . . ?
C14 N3 C13 C12 -178.6(6) . . . . ?
C14 C19 C18 C24 -177.6(7) . . . . ?
C14 C19 C18 C17 1.4(10) . . . . ?
C14 C15 C16 C20 177.3(6) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C19 C14 C15 C16 1.2(11) . . . . ?
C19 C18 C24 C26 -53.6(9) . . . . ?
C19 C18 C24 C25 65.9(9) . . . . ?
C19 C18 C24 C27 -177.2(7) . . . . ?
C19 C18 C17 C16 -1.1(11) . . . . ?
C13 N3 C14 C19 -175.9(7) . . . . ?
C13 N3 C14 C15 3.9(11) . . . . ?
C7 N1 C6 C1 178.7(7) . . . . ?
C7 N1 C6 C5 -0.3(11) . . . . ?
C7 C8 C9 C10 178.7(7) . . . . ?
C8 N2 C12 C13 179.1(6) . . . . ?
C8 N2 C12 C11 0.1(10) . . . . ?
C11 C10 C9 C8 1.4(11) . . . . ?
C12 N2 C8 C7 -179.4(6) . . . . ?
C12 N2 C8 C9 1.3(10) . . . . ?
C12 C11 C10 C9 -0.1(11) . . . . ?
C10 C11 C12 N2 -0.7(11) . . . . ?
C10 C11 C12 C13 -179.7(6) . . . . ?
C6 N1 C7 C8 177.5(6) . . . . ?
C6 C1 C2 C3 0.9(11) . . . . ?
C6 C5 C4 C3 0.9(11) . . . . ?
C15 C14 C19 O4 -178.1(6) . . . . ?
C15 C14 C19 C18 -1.5(10) . . . . ?
C15 C16 C20 C23 126.3(7) . . . . ?
C15 C16 C20 C22 5.6(10) . . . . ?
C15 C16 C20 C21 -114.1(8) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C1 C6 C5 C4 -0.5(10) . . . . ?
C5 C6 C1 O3 178.5(6) . . . . ?
C5 C6 C1 C2 -0.4(11) . . . . ?
C24 C18 C17 C16 177.9(7) . . . . ?
C4 C3 C2 C1 -0.6(12) . . . . ?
C20 C16 C17 C18 -177.4(7) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C17 C18 C24 C26 127.4(8) . . . . ?
C17 C18 C24 C25 -113.1(8) . . . . ?
C17 C18 C24 C27 3.8(11) . . . . ?
C17 C16 C20 C23 -55.6(9) . . . . ?
C17 C16 C20 C22 -176.3(7) . . . . ?
C17 C16 C20 C21 64.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.066 0.250 -0.993 131.3 1.0 ?
2 0.066 0.750 -0.919 131.3 2.5 ?

_platon_squeeze_void_probe_radius 1.20
_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
;
# start Validation Reply Form
_vrf_PLAT971_tbuhpdiop_mo_3      
;
PROBLEM:  Check Calcd Resid. Dens. 1.86Ang From C19 5.01 eA-3
PROBLEM:  Check Calcd Resid. Dens. 0.79Ang From U1  3.15 eA-3
PROBLEM:  Check Calcd Resid. Dens. 0.90Ang From U1  2.54 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom. 
;
_vrf_PLAT972_tbuhpdiop_mo_3      
;
PROBLEM: Check Calcd Resid. Dens. 0.97Ang From U1  -2.71 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210628_uo2tbuno2pdiop3
_database_code_depnum_ccdc_archive 'CCDC 2350043'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Sanyo Onoda city University
Japan
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H28 N4 O6 U'
_chemical_formula_sum            'C27 H28 N4 O6 U'
_chemical_formula_weight         742.56
_chemical_melting_point          ?
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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5790(3)
_cell_length_b                   20.8632(6)
_cell_length_c                   43.8957(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.980(2)
_cell_angle_gamma                90
_cell_volume                     10546.4(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.8300
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    17.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -1 4 0.1201
1 -13 -2 0.0096
0 14 2 0.0077
8 0 -4 0.1080
-1 -1 28 0.0075
1 1 -28 0.0056

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.1565
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            72147
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.481
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.00   0.25    2.00    --  -46.31  21.00 -85.00  104
  2  ω   -106.00 -46.00   0.25    2.00    --  -46.31 -21.00 108.00  240
  3  ω     35.00 113.00   0.25    2.00    --   46.31  21.00 -85.00  312
  4  ω    -26.00  23.00   0.25    2.00    --   46.31 -21.00 108.00  196
  5  ω   -174.00 -92.00   0.25    8.00    -- -102.00 -21.00 108.00  328
  6  ω    102.00 128.00   0.25    8.00    --  104.62  21.00 -85.00  104
  7  ω    -24.00  20.00   0.25    2.00    --   46.31 -19.00 -30.00  176
  8  ω     26.00  92.00   0.25    2.00    --   46.31-125.00 -90.00  264
  9  ω    -67.00 -30.00   0.25    8.00    -- -102.00  61.00 -60.00  148
 10  ω    -70.00 -30.00   0.25    8.00    -- -102.00  61.00   0.00  160
 11  ω   -173.00-112.00   0.25    8.00    -- -102.00 -45.00  30.00  244
 12  ω    -65.00 -30.00   0.25    8.00    -- -102.00  61.00 120.00  140
 13  ω   -168.00-138.00   0.25    8.00    -- -102.00-125.00 -90.00  120
 14  ω    -69.00 -34.00   0.25    8.00    -- -102.00  61.00-180.00  140
 15  ω   -106.00 -76.00   0.25    8.00    -- -102.00-125.00 -90.00  120
 16  ω    -55.00 -30.00   0.25    8.00    -- -102.00  61.00-150.00  100
 17  ω    -68.00 -35.00   0.25    8.00    -- -102.00  61.00  30.00  132
 18  ω   -108.00 -30.00   0.25    8.00    -- -102.00 125.00-180.00  312
 19  ω     85.00 175.00   0.25    8.00    --  104.62 125.00-180.00  360
 20  ω     50.00  97.00   0.25    8.00    --  104.62 -94.00 -30.00  188
 21  ω     33.00  73.00   0.25    8.00    --  104.62 -61.00  90.00  160
 22  ω     36.00  64.00   0.25    8.00    --  104.62 -61.00 150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8970
_reflns_number_total             20847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.212
_refine_diff_density_min         -5.154
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         20847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2489
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C26C) = Uanis(C24C) = Uanis(C25C) = Uanis(C27C)
Uanis(C14B) = Uanis(C15B) = Uanis(C16B) = Uanis(C17B) = Uanis(C18B)
Uanis(C25A) = Uanis(C24A) = Uanis(C27A) = Uanis(C26A)
Uanis(C18C) = Uanis(C17C) = Uanis(C16C) = Uanis(C15C) = Uanis(C14C) =
Uanis(C19C)
Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
= Uanis(C13A)
Uanis(C13C) = Uanis(C12C) = Uanis(C11C) = Uanis(C9C) = Uanis(C10C) = Uanis(C8C)
= Uanis(C7C)
Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B) = Uanis(C1B) = Uanis(C2B)
Uanis(C6C) = Uanis(C1C) = Uanis(C2C) = Uanis(C3C) = Uanis(C4C) = Uanis(C5C)
Uanis(C21B) = Uanis(C20B) = Uanis(C23B) = Uanis(C22B)
Uanis(C20D) = Uanis(C21D) = Uanis(C23D) = Uanis(C22D)
Uanis(C14A) = Uanis(C19A) = Uanis(C18A) = Uanis(C17A) = Uanis(C16A) =
Uanis(C15A)
Uanis(C16D) = Uanis(C15D) = Uanis(C14D) = Uanis(C19D) = Uanis(C18D) =
Uanis(C17D)
Uanis(C22A) = Uanis(C20A) = Uanis(C21A) = Uanis(C23A)
Uanis(C24D) = Uanis(C25D) = Uanis(C26D) = Uanis(C27D)
Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) = Uanis(C12B)
= Uanis(C13B)
Uanis(C12D) = Uanis(C13D) = Uanis(C11D) = Uanis(C10D) = Uanis(C9D) = Uanis(C8D)
= Uanis(C7D)
Uanis(C26B) = Uanis(C24B) = Uanis(C25B) = Uanis(C27B)
Uanis(C6D) = Uanis(C5D) = Uanis(C4D) = Uanis(C3D) = Uanis(C2D) = Uanis(C1D)
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A)
Uanis(O1D) = Uanis(O2D) = Uanis(O4D) = Uanis(O3D)
Uanis(O1B) = Uanis(O2B)
Uanis(N1A) = Uanis(N2A) = Uanis(N3A)
Uanis(O1B) = Uanis(O3B) = Uanis(O4B)
Uanis(N1B) = Uanis(N2B) = Uanis(N3B)
Uanis(O2C) = Uanis(O1C) = Uanis(O4C) = Uanis(O3C)
Uanis(N3C) = Uanis(N2C) = Uanis(N1C)
Uanis(C25B) = Uanis(O1A) = Uanis(O3A) = Uanis(O4A)
Uanis(N3D) = Uanis(N2D) = Uanis(N1D)
Uanis(O5D) = Uanis(N4D) = Uanis(O6D)
Uanis(O5B) = Uanis(N4B) = Uanis(O6B)
Uanis(O1A) = Uanis(O2A) = Uanis(O4A) = Uanis(O3A)
Uanis(O3B) = Uanis(O2B) = Uanis(O4B) = Uanis(O1B) = Uanis(N3B) = Uanis(N2B) =
Uanis(N1B)
3.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C7C(H7C), C5D(H5D), C5B(H5B), C3A(H3A), C9A(H9A), C2A(H2A),
 C11A(H11A), C11C(H11C), C13A(H13A), C15B(H15B), C10B(H10B), C11B(H11B),
 C10A(H10A), C13D(H13D), C17D(H17D), C13C(H13C), C15D(H15D), C15C(H15C),
 C9C(H9C), C3B(H3B), C5A(H5A), C10C(H10C), C2C(H2C), C9B(H9B), C15A(H15A),
 C7D(H7D), C3D(H3D), C2D(H2D), C5C(H5C), C17B(H17B), C9D(H9D), C17C(H17C),
 C10D(H10D), C3C(H3C), C17A(H17A), C7B(H7B), C13B(H13B), C2B(H2B), C11D(H11D)
3.b Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25D(H25A,H25B,H25C), C27B(H27J,H27K,H27L), C23A(H23D,
 H23E,H23F), C27C(H27G,H27H,H27I), C21B(H21J,H21K,H21L), C27A(H27D,H27E,H27F),
 C22D(H22A,H22B,H22C), C21C(H21G,H21H,H21I), C26D(H26A,H26B,H26C), C26B(H26J,
 H26K,H26L), C23C(H23G,H23H,H23I), C25B(H25J,H25K,H25L), C26A(H26D,H26E,H26F),
 C21A(H21D,H21E,H21F), C23B(H23J,H23K,H23L), C25C(H25G,H25H,H25I), C26C(H26G,
 H26H,H26I), C22B(H22J,H22K,H22L), C23D(H23A,H23B,H23C), C27D(H27A,H27B,H27C),
 C21D(H21A,H21B,H21C), C22C(H22G,H22H,H22I), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U1D U 0.24357(7) 0.29330(4) 0.83945(2) 0.0291(2) Uani 1 1 d . . . . .
U1A U -0.21289(7) 0.28693(4) 0.64966(2) 0.0298(2) Uani 1 1 d . . . . .
U1C U 0.74160(7) 0.45867(4) 0.83997(2) 0.0289(2) Uani 1 1 d . . . . .
U1B U 0.28511(7) 0.46429(4) 0.65072(2) 0.0290(2) Uani 1 1 d . . . . .
O2D O 0.1563(15) 0.2893(7) 0.8678(4) 0.043(2) Uani 1 1 d . . . . .
O1B O 0.3741(13) 0.4644(7) 0.6183(3) 0.0368(16) Uani 1 1 d . . . . .
O6D O -0.3261(13) 0.3126(7) 0.7454(3) 0.033(2) Uani 1 1 d . . . . .
O3C O 0.6380(13) 0.5370(7) 0.8128(3) 0.0333(17) Uani 1 1 d . . . . .
O5D O -0.3394(12) 0.2131(7) 0.7334(3) 0.033(2) Uani 1 1 d . . . . .
O5A O 0.3625(14) 0.3097(7) 0.7420(3) 0.034(3) Uani 1 1 d . . . . .
O2C O 0.8318(13) 0.4518(7) 0.8084(3) 0.0333(17) Uani 1 1 d . . . . .
O6A O 0.3836(13) 0.2086(8) 0.7522(3) 0.039(4) Uani 1 1 d . . . . .
N1A N -0.0371(15) 0.3280(8) 0.6843(4) 0.029(2) Uani 1 1 d . . . . .
O1A O -0.2912(14) 0.2926(7) 0.6809(3) 0.0383(16) Uani 1 1 d . . . . .
N4D N -0.2847(16) 0.2592(8) 0.7448(4) 0.033(2) Uani 1 1 d . . . . .
O4D O 0.3788(15) 0.2382(8) 0.8688(4) 0.043(2) Uani 1 1 d . . . . .
O5B O 0.8586(13) 0.4430(7) 0.7426(3) 0.032(2) Uani 1 1 d . . . . .
N4A N 0.3262(13) 0.2532(9) 0.7408(3) 0.027(4) Uani 1 1 d . . . . .
O4A O -0.3542(14) 0.2310(8) 0.6219(3) 0.0383(16) Uani 1 1 d . . . . .
O3B O 0.3972(13) 0.5431(7) 0.6757(3) 0.0368(16) Uani 1 1 d . . . . .
O6C O 0.1728(14) 0.4382(8) 0.7469(4) 0.040(4) Uani 1 1 d . . . . .
O4B O 0.1416(14) 0.5199(8) 0.6240(4) 0.0368(16) Uani 1 1 d . . . . .
N3D N 0.3876(17) 0.3611(10) 0.8735(4) 0.037(3) Uani 1 1 d . . . . .
C7A C -0.0201(18) 0.3872(9) 0.6892(4) 0.0278(18) Uani 1 1 d . . . . .
H7A H 0.043706 0.401354 0.702943 0.033 Uiso 1 1 calc R U . . .
O6B O 0.8793(13) 0.5452(7) 0.7535(3) 0.032(2) Uani 1 1 d . . . . .
C14D C 0.470(2) 0.3285(12) 0.8929(5) 0.035(2) Uani 1 1 d . . . . .
O4C O 0.8736(14) 0.5126(8) 0.8706(3) 0.0333(17) Uani 1 1 d . . . . .
O3A O -0.1005(13) 0.2079(7) 0.6737(3) 0.0383(16) Uani 1 1 d . . . . .
O2B O 0.2072(13) 0.4558(7) 0.6810(4) 0.0368(16) Uani 1 1 d . . . . .
N3B N 0.1333(17) 0.3942(9) 0.6186(4) 0.0368(16) Uani 1 1 d . . . . .
N1C N 0.5708(16) 0.4183(9) 0.8044(4) 0.034(3) Uani 1 1 d . . . . .
O5C O 0.1568(14) 0.5389(7) 0.7341(4) 0.044(4) Uani 1 1 d . . . . .
N3C N 0.8896(16) 0.3879(9) 0.8727(4) 0.034(3) Uani 1 1 d . . . . .
C8C C 0.6324(18) 0.3115(11) 0.8146(5) 0.0320(19) Uani 1 1 d . . . . .
N2B N 0.3136(16) 0.3441(9) 0.6540(4) 0.0368(16) Uani 1 1 d . . . . .
C7C C 0.5566(18) 0.3578(10) 0.7976(5) 0.0320(19) Uani 1 1 d . . . . .
H7C H 0.498709 0.344273 0.781980 0.038 Uiso 1 1 calc R U . . .
C5D C -0.1069(19) 0.2977(11) 0.7731(5) 0.036(2) Uani 1 1 d . . . . .
H5D H -0.136309 0.340073 0.770743 0.043 Uiso 1 1 calc R U . . .
O1D O 0.3314(15) 0.3000(7) 0.8081(4) 0.043(2) Uani 1 1 d . . . . .
N2C N 0.7172(15) 0.3372(9) 0.8337(4) 0.034(3) Uani 1 1 d . . . . .
C5B C 0.6416(19) 0.4593(11) 0.7152(5) 0.035(2) Uani 1 1 d . . . . .
H5B H 0.667448 0.416623 0.719270 0.042 Uiso 1 1 calc R U . . .
N2D N 0.2178(16) 0.4138(9) 0.8349(4) 0.037(3) Uani 1 1 d . . . . .
O2A O -0.1284(14) 0.2868(7) 0.6166(3) 0.0383(16) Uani 1 1 d . . . . .
C14A C -0.450(2) 0.3213(13) 0.5996(5) 0.036(3) Uani 1 1 d . . . . .
C25A C -0.528(2) 0.1160(14) 0.6108(5) 0.037(3) Uani 1 1 d . . . . .
H25D H -0.517319 0.069421 0.611267 0.055 Uiso 1 1 calc R U . . .
H25E H -0.609949 0.126267 0.611655 0.055 Uiso 1 1 calc R U . . .
H25F H -0.481640 0.135167 0.628529 0.055 Uiso 1 1 calc R U . . .
O3D O 0.1400(14) 0.2142(7) 0.8110(4) 0.043(2) Uani 1 1 d . . . . .
N1D N 0.0711(16) 0.3355(9) 0.8039(4) 0.037(3) Uani 1 1 d . . . . .
C3A C 0.1818(18) 0.1777(10) 0.7161(5) 0.0304(18) Uani 1 1 d . . . . .
H3A H 0.233968 0.143582 0.721868 0.037 Uiso 1 1 calc R U . . .
N2A N -0.1887(14) 0.4048(8) 0.6545(4) 0.029(2) Uani 1 1 d . . . . .
C4B C 0.7107(18) 0.5115(10) 0.7262(5) 0.035(2) Uani 1 1 d . . . . .
C6A C 0.0381(18) 0.2804(10) 0.6969(5) 0.0304(18) Uani 1 1 d . . . . .
C24B C 0.005(2) 0.6145(12) 0.5843(6) 0.0383(16) Uani 1 1 d . . . . .
C24C C 0.991(2) 0.6025(14) 0.9168(6) 0.043(3) Uani 1 1 d . . . . .
C12B C 0.2321(19) 0.3028(11) 0.6393(5) 0.035(2) Uani 1 1 d . . . . .
N3A N -0.3647(15) 0.3552(9) 0.6193(4) 0.029(2) Uani 1 1 d . . . . .
C6D C -0.003(2) 0.2869(11) 0.7905(5) 0.036(2) Uani 1 1 d . . . . .
C19B C 0.0675(19) 0.4991(11) 0.6030(5) 0.028(5) Uani 1 1 d . . . . .
C4D C -0.1678(19) 0.2483(11) 0.7592(5) 0.036(2) Uani 1 1 d . . . . .
C9A C -0.0851(18) 0.4986(9) 0.6777(4) 0.0278(18) Uani 1 1 d . . . . .
H9A H -0.018948 0.515428 0.689668 0.033 Uiso 1 1 calc R U . . .
C2A C 0.0771(17) 0.1636(10) 0.7001(5) 0.0304(18) Uani 1 1 d . . . . .
H2A H 0.054557 0.120551 0.695595 0.037 Uiso 1 1 calc R U . . .
C11A C -0.2634(18) 0.5128(10) 0.6444(4) 0.0278(18) Uani 1 1 d . . . . .
H11A H -0.321565 0.539659 0.634289 0.033 Uiso 1 1 calc R U . . .
C12C C 0.7948(19) 0.2959(11) 0.8504(5) 0.0320(19) Uani 1 1 d . . . . .
C11C C 0.7863(18) 0.2307(11) 0.8458(5) 0.0320(19) Uani 1 1 d . . . . .
H11C H 0.842858 0.203079 0.856063 0.038 Uiso 1 1 calc R U . . .
C8B C 0.4028(19) 0.3169(11) 0.6725(5) 0.035(2) Uani 1 1 d . . . . .
C25D C 0.530(2) 0.1194(13) 0.8842(6) 0.038(3) Uani 1 1 d . . . . .
H25A H 0.611767 0.127571 0.882029 0.056 Uiso 1 1 calc R U . . .
H25B H 0.481643 0.138015 0.866658 0.056 Uiso 1 1 calc R U . . .
H25C H 0.516125 0.073084 0.884779 0.056 Uiso 1 1 calc R U . . .
C13A C -0.3647(19) 0.4164(10) 0.6216(5) 0.0278(18) Uani 1 1 d . . . . .
H13A H -0.425414 0.441648 0.611567 0.033 Uiso 1 1 calc R U . . .
N1B N 0.4626(16) 0.4229(9) 0.6850(4) 0.0368(16) Uani 1 1 d . . . . .
C15B C -0.036(2) 0.4036(13) 0.5790(5) 0.035(3) Uani 1 1 d . . . . .
H15B H -0.045014 0.358333 0.578045 0.042 Uiso 1 1 calc R U . . .
C10B C 0.3372(18) 0.2133(11) 0.6603(5) 0.035(2) Uani 1 1 d . . . . .
H10B H 0.346121 0.168247 0.662806 0.042 Uiso 1 1 calc R U . . .
C11B C 0.2449(19) 0.2356(11) 0.6420(5) 0.035(2) Uani 1 1 d . . . . .
H11B H 0.190672 0.207216 0.631380 0.042 Uiso 1 1 calc R U . . .
C19C C 0.948(2) 0.4882(12) 0.8923(5) 0.033(2) Uani 1 1 d . . . . .
C10A C -0.1705(18) 0.5379(10) 0.6638(4) 0.0278(18) Uani 1 1 d . . . . .
H10A H -0.166303 0.582750 0.667337 0.033 Uiso 1 1 calc R U . . .
C13D C 0.384(2) 0.4220(11) 0.8717(5) 0.033(2) Uani 1 1 d . . . . .
H13D H 0.440023 0.447293 0.883562 0.040 Uiso 1 1 calc R U . . .
C8A C -0.1006(18) 0.4336(9) 0.6734(5) 0.0278(18) Uani 1 1 d . . . . .
C20D C 0.712(3) 0.3493(17) 0.9584(6) 0.053(4) Uani 1 1 d . . . . .
C1C C 0.5417(19) 0.5280(10) 0.7949(5) 0.035(2) Uani 1 1 d . . . . .
C1B C 0.4967(18) 0.5350(10) 0.6916(5) 0.035(2) Uani 1 1 d . . . . .
C18B C -0.008(2) 0.5410(13) 0.5831(5) 0.035(3) Uani 1 1 d . . . . .
C17D C 0.599(2) 0.2526(12) 0.9333(5) 0.035(2) Uani 1 1 d . . . . .
H17D H 0.645429 0.226210 0.947448 0.041 Uiso 1 1 calc R U . . .
C4A C 0.2159(18) 0.2421(10) 0.7246(5) 0.0304(18) Uani 1 1 d . . . . .
C13C C 0.8843(19) 0.3254(11) 0.8707(5) 0.0320(19) Uani 1 1 d . . . . .
H13C H 0.939578 0.299637 0.882569 0.038 Uiso 1 1 calc R U . . .
C20A C -0.702(3) 0.3380(17) 0.5354(7) 0.056(4) Uani 1 1 d . . . . .
C16C C 1.119(2) 0.4315(13) 0.9355(5) 0.033(2) Uani 1 1 d . . . . .
C19A C -0.434(2) 0.2535(13) 0.6011(5) 0.036(3) Uani 1 1 d . . . . .
C27B C -0.069(2) 0.6468(13) 0.5590(5) 0.0383(16) Uani 1 1 d . . . . .
H27J H -0.048920 0.630925 0.539232 0.057 Uiso 1 1 calc R U . . .
H27K H -0.056546 0.693193 0.560219 0.057 Uiso 1 1 calc R U . . .
H27L H -0.151095 0.637414 0.560942 0.057 Uiso 1 1 calc R U . . .
C15D C 0.5528(19) 0.3578(12) 0.9133(5) 0.035(2) Uani 1 1 d . . . . .
H15D H 0.562571 0.403016 0.913205 0.041 Uiso 1 1 calc R U . . .
C12D C 0.290(2) 0.4536(10) 0.8509(5) 0.033(2) Uani 1 1 d . . . . .
C6C C 0.4969(19) 0.4663(10) 0.7897(5) 0.035(2) Uani 1 1 d . . . . .
C23A C -0.810(3) 0.3029(17) 0.5368(7) 0.056(4) Uani 1 1 d . . . . .
H23D H -0.872428 0.324568 0.524033 0.085 Uiso 1 1 calc R U . . .
H23E H -0.828546 0.301273 0.558012 0.085 Uiso 1 1 calc R U . . .
H23F H -0.800701 0.259210 0.529178 0.085 Uiso 1 1 calc R U . . .
N4B N 0.8217(16) 0.4980(9) 0.7419(4) 0.032(2) Uani 1 1 d . . . . .
C27C C 1.058(2) 0.6332(14) 0.9435(6) 0.043(3) Uani 1 1 d . . . . .
H27G H 1.030451 0.617071 0.962407 0.064 Uiso 1 1 calc R U . . .
H27H H 1.047030 0.679733 0.942291 0.064 Uiso 1 1 calc R U . . .
H27I H 1.140441 0.623033 0.943328 0.064 Uiso 1 1 calc R U . . .
C15C C 1.055(2) 0.3954(12) 0.9149(5) 0.033(2) Uani 1 1 d . . . . .
H15C H 1.067827 0.350478 0.914780 0.040 Uiso 1 1 calc R U . . .
C21B C -0.210(2) 0.3406(15) 0.5375(5) 0.049(4) Uani 1 1 d . . . . .
H21J H -0.223861 0.329236 0.558457 0.074 Uiso 1 1 calc R U . . .
H21K H -0.139432 0.319654 0.532180 0.074 Uiso 1 1 calc R U . . .
H21L H -0.276480 0.326385 0.523295 0.074 Uiso 1 1 calc R U . . .
C9C C 0.6201(18) 0.2464(10) 0.8103(5) 0.0320(19) Uani 1 1 d . . . . .
H9C H 0.558821 0.230336 0.796309 0.038 Uiso 1 1 calc R U . . .
C19D C 0.456(2) 0.2633(12) 0.8917(5) 0.035(2) Uani 1 1 d . . . . .
C27A C -0.3607(19) 0.1258(12) 0.5782(6) 0.037(3) Uani 1 1 d . . . . .
H27D H -0.311718 0.142458 0.596025 0.055 Uiso 1 1 calc R U . . .
H27E H -0.336218 0.144565 0.559479 0.055 Uiso 1 1 calc R U . . .
H27F H -0.352985 0.079051 0.577463 0.055 Uiso 1 1 calc R U . . .
C3B C 0.6757(18) 0.5740(10) 0.7192(5) 0.035(2) Uani 1 1 d . . . . .
H3B H 0.724723 0.608892 0.725819 0.042 Uiso 1 1 calc R U . . .
C22D C 0.826(3) 0.3133(16) 0.9577(6) 0.053(4) Uani 1 1 d . . . . .
H22A H 0.811961 0.267069 0.958814 0.079 Uiso 1 1 calc R U . . .
H22B H 0.880610 0.326351 0.975223 0.079 Uiso 1 1 calc R U . . .
H22C H 0.859639 0.323173 0.938639 0.079 Uiso 1 1 calc R U . . .
C12A C -0.2660(19) 0.4460(10) 0.6407(5) 0.0278(18) Uani 1 1 d . . . . .
C18A C -0.504(2) 0.2165(13) 0.5813(5) 0.036(3) Uani 1 1 d . . . . .
C5A C 0.1450(18) 0.2912(10) 0.7137(5) 0.0304(18) Uani 1 1 d . . . . .
H5A H 0.169390 0.334122 0.717811 0.037 Uiso 1 1 calc R U . . .
C4C C 0.3252(19) 0.5050(10) 0.7601(5) 0.035(2) Uani 1 1 d . . . . .
C8D C 0.1306(19) 0.4393(10) 0.8166(5) 0.033(2) Uani 1 1 d . . . . .
N4C N 0.2122(16) 0.4924(8) 0.7458(4) 0.033(4) Uani 1 1 d . . . . .
C10C C 0.6958(18) 0.2046(11) 0.8261(5) 0.0320(19) Uani 1 1 d . . . . .
H10C H 0.686813 0.159506 0.823827 0.038 Uiso 1 1 calc R U . . .
C21C C 1.170(2) 0.4116(16) 0.9910(5) 0.052(8) Uani 1 1 d . . . . .
H21G H 1.155678 0.457128 0.994752 0.078 Uiso 1 1 calc R U . . .
H21H H 1.229698 0.395554 1.006563 0.078 Uiso 1 1 calc R U . . .
H21I H 1.097829 0.387419 0.992107 0.078 Uiso 1 1 calc R U . . .
C2C C 0.4775(18) 0.5775(10) 0.7796(5) 0.035(2) Uani 1 1 d . . . . .
H2C H 0.507497 0.619886 0.781134 0.041 Uiso 1 1 calc R U . . .
C9B C 0.4190(19) 0.2531(11) 0.6756(5) 0.035(2) Uani 1 1 d . . . . .
H9B H 0.484363 0.236180 0.687828 0.042 Uiso 1 1 calc R U . . .
C15A C -0.535(2) 0.3479(13) 0.5798(5) 0.036(3) Uani 1 1 d . . . . .
H15A H -0.544366 0.393112 0.579372 0.043 Uiso 1 1 calc R U . . .
C1A C 0.0007(18) 0.2178(10) 0.6902(5) 0.0304(18) Uani 1 1 d . . . . .
C7D C 0.0539(19) 0.3940(10) 0.7986(5) 0.033(2) Uani 1 1 d . . . . .
H7D H -0.005993 0.408355 0.783762 0.040 Uiso 1 1 calc R U . . .
C6B C 0.5359(19) 0.4708(11) 0.6986(5) 0.035(2) Uani 1 1 d . . . . .
C18C C 1.016(2) 0.5313(13) 0.9145(5) 0.033(2) Uani 1 1 d . . . . .
C16B C -0.106(2) 0.4410(13) 0.5600(5) 0.035(3) Uani 1 1 d . . . . .
C3D C -0.1216(19) 0.1869(11) 0.7605(5) 0.036(2) Uani 1 1 d . . . . .
H3D H -0.163720 0.153788 0.749421 0.043 Uiso 1 1 calc R U . . .
C26D C 0.369(2) 0.1373(11) 0.9179(6) 0.038(3) Uani 1 1 d . . . . .
H26A H 0.356864 0.090896 0.918714 0.056 Uiso 1 1 calc R U . . .
H26B H 0.321126 0.155091 0.900116 0.056 Uiso 1 1 calc R U . . .
H26C H 0.346606 0.157106 0.936643 0.056 Uiso 1 1 calc R U . . .
C2D C -0.0174(18) 0.1715(11) 0.7771(5) 0.036(2) Uani 1 1 d . . . . .
H2D H 0.012785 0.129128 0.777418 0.043 Uiso 1 1 calc R U . . .
C5C C 0.3912(19) 0.4520(10) 0.7738(5) 0.035(2) Uani 1 1 d . . . . .
H5C H 0.363195 0.409239 0.772045 0.041 Uiso 1 1 calc R U . . .
C26B C 0.130(2) 0.6321(12) 0.5807(5) 0.0383(16) Uani 1 1 d . . . . .
H26J H 0.182410 0.602968 0.593125 0.057 Uiso 1 1 calc R U . . .
H26K H 0.145107 0.676266 0.587664 0.057 Uiso 1 1 calc R U . . .
H26L H 0.144106 0.628348 0.559169 0.057 Uiso 1 1 calc R U . . .
C17B C -0.087(2) 0.5092(13) 0.5626(5) 0.035(3) Uani 1 1 d . . . . .
H17B H -0.134710 0.535207 0.548621 0.042 Uiso 1 1 calc R U . . .
C23C C 1.234(3) 0.3314(12) 0.9536(7) 0.057(8) Uani 1 1 d . . . . .
H23G H 1.168969 0.306296 0.959755 0.086 Uiso 1 1 calc R U . . .
H23H H 1.305837 0.318571 0.965925 0.086 Uiso 1 1 calc R U . . .
H23I H 1.242040 0.323678 0.931874 0.086 Uiso 1 1 calc R U . . .
C9D C 0.1160(19) 0.5053(10) 0.8119(5) 0.033(2) Uani 1 1 d . . . . .
H9D H 0.055385 0.521182 0.797653 0.040 Uiso 1 1 calc R U . . .
O1C O 0.6447(13) 0.4593(7) 0.8691(3) 0.0333(17) Uani 1 1 d . . . . .
C17C C 1.096(2) 0.4983(12) 0.9354(5) 0.033(2) Uani 1 1 d . . . . .
H17C H 1.138881 0.523303 0.950774 0.040 Uiso 1 1 calc R U . . .
C10D C 0.1904(19) 0.5461(10) 0.8282(5) 0.033(2) Uani 1 1 d . . . . .
H10D H 0.181477 0.591218 0.826089 0.040 Uiso 1 1 calc R U . . .
C25B C -0.031(2) 0.6362(14) 0.6149(6) 0.0383(16) Uani 1 1 d . . . . .
H25J H -0.106292 0.617218 0.617977 0.057 Uiso 1 1 calc R U . . .
H25K H -0.037118 0.682993 0.615136 0.057 Uiso 1 1 calc R U . . .
H25L H 0.027358 0.622216 0.631351 0.057 Uiso 1 1 calc R U . . .
C20C C 1.212(2) 0.4033(13) 0.9586(6) 0.043(6) Uani 1 1 d . . . . .
C26A C -0.563(2) 0.1093(13) 0.5542(5) 0.037(3) Uani 1 1 d . . . . .
H26D H -0.532526 0.066234 0.551236 0.055 Uiso 1 1 calc R U . . .
H26E H -0.561306 0.134226 0.535351 0.055 Uiso 1 1 calc R U . . .
H26F H -0.643364 0.106143 0.559317 0.055 Uiso 1 1 calc R U . . .
C16D C 0.623(2) 0.3190(12) 0.9343(5) 0.035(2) Uani 1 1 d . . . . .
C3C C 0.3734(18) 0.5670(10) 0.7627(5) 0.035(2) Uani 1 1 d . . . . .
H3C H 0.333083 0.601930 0.752604 0.041 Uiso 1 1 calc R U . . .
C21A C -0.656(3) 0.3332(16) 0.5046(7) 0.056(4) Uani 1 1 d . . . . .
H21D H -0.646940 0.288033 0.499271 0.085 Uiso 1 1 calc R U . . .
H21E H -0.580810 0.354905 0.505327 0.085 Uiso 1 1 calc R U . . .
H21F H -0.711028 0.353715 0.489030 0.085 Uiso 1 1 calc R U . . .
C24A C -0.487(2) 0.1433(13) 0.5809(6) 0.037(3) Uani 1 1 d . . . . .
C23B C -0.157(2) 0.4284(15) 0.5035(6) 0.049(4) Uani 1 1 d . . . . .
H23J H -0.222171 0.424177 0.487616 0.074 Uiso 1 1 calc R U . . .
H23K H -0.094615 0.398946 0.499214 0.074 Uiso 1 1 calc R U . . .
H23L H -0.127587 0.472560 0.503802 0.074 Uiso 1 1 calc R U . . .
C17A C -0.588(2) 0.2437(13) 0.5604(5) 0.036(3) Uani 1 1 d . . . . .
H17A H -0.631331 0.216785 0.546030 0.043 Uiso 1 1 calc R U . . .
C25C C 0.859(2) 0.6128(13) 0.9208(6) 0.043(3) Uani 1 1 d . . . . .
H25G H 0.839097 0.588218 0.938517 0.064 Uiso 1 1 calc R U . . .
H25H H 0.811720 0.598289 0.902343 0.064 Uiso 1 1 calc R U . . .
H25I H 0.844936 0.658467 0.924116 0.064 Uiso 1 1 calc R U . . .
C1D C 0.0439(19) 0.2232(11) 0.7943(5) 0.036(2) Uani 1 1 d . . . . .
C7B C 0.4802(19) 0.3637(11) 0.6888(5) 0.035(2) Uani 1 1 d . . . . .
H7B H 0.544201 0.349413 0.702407 0.042 Uiso 1 1 calc R U . . .
C14B C 0.050(2) 0.4303(12) 0.6000(5) 0.035(3) Uani 1 1 d . . . . .
C13B C 0.140(2) 0.3333(12) 0.6204(5) 0.035(2) Uani 1 1 d . . . . .
H13B H 0.083445 0.307688 0.608961 0.042 Uiso 1 1 calc R U . . .
C2B C 0.5701(18) 0.5853(11) 0.7027(5) 0.035(2) Uani 1 1 d . . . . .
H2B H 0.546092 0.628253 0.698659 0.042 Uiso 1 1 calc R U . . .
C16A C -0.610(2) 0.3097(14) 0.5599(5) 0.036(3) Uani 1 1 d . . . . .
C14C C 0.967(2) 0.4220(12) 0.8929(5) 0.033(2) Uani 1 1 d . . . . .
C26C C 1.017(2) 0.6351(15) 0.8871(6) 0.043(3) Uani 1 1 d . . . . .
H26G H 1.026570 0.681310 0.890633 0.064 Uiso 1 1 calc R U . . .
H26H H 0.952623 0.627694 0.871182 0.064 Uiso 1 1 calc R U . . .
H26I H 1.088673 0.617371 0.880500 0.064 Uiso 1 1 calc R U . . .
C11D C 0.282(2) 0.5196(10) 0.8486(5) 0.033(2) Uani 1 1 d . . . . .
H11D H 0.336112 0.546459 0.860265 0.040 Uiso 1 1 calc R U . . .
C22B C -0.320(2) 0.4478(16) 0.5360(6) 0.049(4) Uani 1 1 d . . . . .
H22J H -0.373414 0.433845 0.518482 0.074 Uiso 1 1 calc R U . . .
H22K H -0.308208 0.494227 0.534865 0.074 Uiso 1 1 calc R U . . .
H22L H -0.352102 0.437052 0.555062 0.074 Uiso 1 1 calc R U . . .
C23D C 0.672(3) 0.3393(16) 0.9901(6) 0.053(4) Uani 1 1 d . . . . .
H23A H 0.651381 0.294185 0.992505 0.079 Uiso 1 1 calc R U . . .
H23B H 0.604651 0.366390 0.992279 0.079 Uiso 1 1 calc R U . . .
H23C H 0.735354 0.350775 1.005785 0.079 Uiso 1 1 calc R U . . .
C20B C -0.197(2) 0.4121(16) 0.5350(6) 0.049(4) Uani 1 1 d . . . . .
C27D C 0.568(2) 0.1159(12) 0.9418(6) 0.038(3) Uani 1 1 d . . . . .
H27A H 0.650689 0.118877 0.939167 0.056 Uiso 1 1 calc R U . . .
H27B H 0.544594 0.070782 0.941899 0.056 Uiso 1 1 calc R U . . .
H27C H 0.553419 0.135946 0.961235 0.056 Uiso 1 1 calc R U . . .
C18D C 0.519(2) 0.2236(13) 0.9142(5) 0.035(2) Uani 1 1 d . . . . .
C24D C 0.496(2) 0.1511(12) 0.9150(6) 0.038(3) Uani 1 1 d . . . . .
C21D C 0.741(3) 0.4156(16) 0.9527(6) 0.053(4) Uani 1 1 d . . . . .
H21A H 0.812151 0.427402 0.965404 0.079 Uiso 1 1 calc R U . . .
H21B H 0.676981 0.443262 0.957842 0.079 Uiso 1 1 calc R U . . .
H21C H 0.751802 0.421069 0.931044 0.079 Uiso 1 1 calc R U . . .
C22C C 1.328(2) 0.4421(14) 0.9591(7) 0.043(6) Uani 1 1 d . . . . .
H22G H 1.372867 0.426179 0.942937 0.064 Uiso 1 1 calc R U . . .
H22H H 1.373554 0.436590 0.979076 0.064 Uiso 1 1 calc R U . . .
H22I H 1.310646 0.487630 0.955706 0.064 Uiso 1 1 calc R U . . .
C22A C -0.729(3) 0.4087(16) 0.5436(7) 0.056(4) Uani 1 1 d . . . . .
H22D H -0.806613 0.420103 0.534411 0.085 Uiso 1 1 calc R U . . .
H22E H -0.671438 0.437049 0.535541 0.085 Uiso 1 1 calc R U . . .
H22F H -0.724290 0.413350 0.565869 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1D O2D 1.686(18) . ?
U1D O4D 2.238(16) . ?
U1D N3D 2.55(2) . ?
U1D O1D 1.798(18) . ?
U1D N2D 2.537(19) . ?
U1D O3D 2.325(15) . ?
U1D N1D 2.559(17) . ?
U1A N1A 2.558(17) . ?
U1A O1A 1.725(15) . ?
U1A O4A 2.259(17) . ?
U1A O3A 2.289(15) . ?
U1A O2A 1.833(15) . ?
U1A N2A 2.481(18) . ?
U1A N3A 2.532(19) . ?
U1C O3C 2.288(14) . ?
U1C O2C 1.825(15) . ?
U1C O4C 2.231(16) . ?
U1C N1C 2.533(18) . ?
U1C N3C 2.582(18) . ?
U1C N2C 2.562(19) . ?
U1C O1C 1.786(15) . ?
U1B O1B 1.842(16) . ?
U1B O3B 2.301(14) . ?
U1B O4B 2.254(15) . ?
U1B O2B 1.694(17) . ?
U1B N3B 2.59(2) . ?
U1B N2B 2.532(18) . ?
U1B N1B 2.568(18) . ?
O6D N4D 1.21(2) . ?
O3C C1C 1.31(3) . ?
O5D N4D 1.23(2) . ?
O5A N4A 1.25(2) . ?
O6A N4A 1.22(2) . ?
N1A C7A 1.27(3) . ?
N1A C6A 1.40(3) . ?
N4D C4D 1.45(3) . ?
O4D C19D 1.38(3) . ?
O5B N4B 1.22(2) . ?
N4A C4A 1.42(2) . ?
O4A C19A 1.31(3) . ?
O3B C1B 1.29(2) . ?
O6C N4C 1.22(2) . ?
O4B C19B 1.27(3) . ?
N3D C14D 1.39(3) . ?
N3D C13D 1.27(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.47(3) . ?
O6B N4B 1.27(2) . ?
C14D C15D 1.39(3) . ?
C14D C19D 1.37(3) . ?
O4C C19C 1.32(3) . ?
O3A C1A 1.33(2) . ?
N3B C14B 1.41(3) . ?
N3B C13B 1.28(3) . ?
N1C C7C 1.30(3) . ?
N1C C6C 1.43(3) . ?
O5C N4C 1.24(2) . ?
N3C C13C 1.31(3) . ?
N3C C14C 1.39(3) . ?
C8C C7C 1.46(3) . ?
C8C N2C 1.34(3) . ?
C8C C9C 1.38(3) . ?
N2B C12B 1.39(3) . ?
N2B C8B 1.37(3) . ?
C7C H7C 0.9500 . ?
C5D H5D 0.9500 . ?
C5D C6D 1.38(3) . ?
C5D C4D 1.36(3) . ?
N2C C12C 1.39(3) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.41(3) . ?
C5B C6B 1.38(3) . ?
N2D C12D 1.33(3) . ?
N2D C8D 1.33(3) . ?
C14A N3A 1.43(3) . ?
C14A C19A 1.43(4) . ?
C14A C15A 1.36(3) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25A C24A 1.55(4) . ?
O3D C1D 1.28(3) . ?
N1D C6D 1.42(3) . ?
N1D C7D 1.25(3) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.37(3) . ?
C3A C4A 1.44(3) . ?
N2A C8A 1.38(3) . ?
N2A C12A 1.34(3) . ?
C4B N4B 1.42(3) . ?
C4B C3B 1.39(3) . ?
C6A C5A 1.39(3) . ?
C6A C1A 1.40(3) . ?
C24B C18B 1.54(4) . ?
C24B C27B 1.49(3) . ?
C24B C26B 1.52(4) . ?
C24B C25B 1.52(3) . ?
C24C C27C 1.48(4) . ?
C24C C18C 1.52(4) . ?
C24C C25C 1.57(4) . ?
C24C C26C 1.53(4) . ?
C12B C11B 1.41(3) . ?
C12B C13B 1.43(3) . ?
N3A C13A 1.28(3) . ?
C6D C1D 1.44(3) . ?
C19B C18B 1.46(3) . ?
C19B C14B 1.45(3) . ?
C4D C3D 1.39(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.38(3) . ?
C9A C8A 1.38(3) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.47(3) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.40(3) . ?
C11A C12A 1.40(3) . ?
C12C C11C 1.38(3) . ?
C12C C13C 1.43(3) . ?
C11C H11C 0.9500 . ?
C11C C10C 1.40(3) . ?
C8B C9B 1.35(3) . ?
C8B C7B 1.46(3) . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C25D C24D 1.59(4) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.48(3) . ?
N1B C6B 1.40(3) . ?
N1B C7B 1.26(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.35(3) . ?
C15B C14B 1.40(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.35(3) . ?
C10B C9B 1.38(3) . ?
C11B H11B 0.9500 . ?
C19C C18C 1.49(3) . ?
C19C C14C 1.40(3) . ?
C10A H10A 0.9500 . ?
C13D H13D 0.9500 . ?
C13D C12D 1.50(3) . ?
C20D C22D 1.52(4) . ?
C20D C16D 1.54(4) . ?
C20D C23D 1.52(4) . ?
C20D C21D 1.45(4) . ?
C1C C6C 1.40(3) . ?
C1C C2C 1.40(3) . ?
C1B C6B 1.44(3) . ?
C1B C2B 1.40(3) . ?
C18B C17B 1.38(3) . ?
C17D H17D 0.9500 . ?
C17D C16D 1.41(3) . ?
C17D C18D 1.34(3) . ?
C4A C5A 1.37(3) . ?
C13C H13C 0.9500 . ?
C20A C23A 1.45(4) . ?
C20A C21A 1.51(4) . ?
C20A C16A 1.55(4) . ?
C20A C22A 1.55(4) . ?
C16C C15C 1.34(3) . ?
C16C C17C 1.42(3) . ?
C16C C20C 1.52(4) . ?
C19A C18A 1.37(3) . ?
C27B H27J 0.9800 . ?
C27B H27K 0.9800 . ?
C27B H27L 0.9800 . ?
C15D H15D 0.9500 . ?
C15D C16D 1.41(3) . ?
C12D C11D 1.38(3) . ?
C6C C5C 1.38(3) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C15C H15C 0.9500 . ?
C15C C14C 1.44(3) . ?
C21B H21J 0.9800 . ?
C21B H21K 0.9800 . ?
C21B H21L 0.9800 . ?
C21B C20B 1.50(4) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.37(3) . ?
C19D C18D 1.43(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C24A 1.52(3) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.38(3) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C18A C24A 1.54(4) . ?
C18A C17A 1.38(3) . ?
C5A H5A 0.9500 . ?
C4C N4C 1.42(3) . ?
C4C C5C 1.44(3) . ?
C4C C3C 1.41(3) . ?
C8D C7D 1.47(3) . ?
C8D C9D 1.40(3) . ?
C10C H10C 0.9500 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C21C C20C 1.56(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.37(3) . ?
C9B H9B 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.41(3) . ?
C7D H7D 0.9500 . ?
C18C C17C 1.42(3) . ?
C16B C17B 1.44(4) . ?
C16B C20B 1.56(4) . ?
C3D H3D 0.9500 . ?
C3D C2D 1.38(3) . ?
C26D H26A 0.9800 . ?
C26D H26B 0.9800 . ?
C26D H26C 0.9800 . ?
C26D C24D 1.52(3) . ?
C2D H2D 0.9500 . ?
C2D C1D 1.46(3) . ?
C5C H5C 0.9500 . ?
C26B H26J 0.9800 . ?
C26B H26K 0.9800 . ?
C26B H26L 0.9800 . ?
C17B H17B 0.9500 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C23C C20C 1.54(4) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.36(3) . ?
C17C H17C 0.9500 . ?
C10D H10D 0.9500 . ?
C10D C11D 1.43(3) . ?
C25B H25J 0.9800 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
C20C C22C 1.57(4) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C24A 1.56(3) . ?
C3C H3C 0.9500 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23L 0.9800 . ?
C23B C20B 1.54(4) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.40(4) . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C7B H7B 0.9500 . ?
C13B H13B 0.9500 . ?
C2B H2B 0.9500 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C11D H11D 0.9500 . ?
C22B H22J 0.9800 . ?
C22B H22K 0.9800 . ?
C22B H22L 0.9800 . ?
C22B C20B 1.60(4) . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C27D H27A 0.9800 . ?
C27D H27B 0.9800 . ?
C27D H27C 0.9800 . ?
C27D C24D 1.55(3) . ?
C18D C24D 1.53(3) . ?
C21D H21A 0.9800 . ?
C21D H21B 0.9800 . ?
C21D H21C 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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
O2D U1D O4D 89.3(7) . . ?
O2D U1D N3D 90.0(7) . . ?
O2D U1D O1D 177.2(7) . . ?
O2D U1D N2D 91.9(7) . . ?
O2D U1D O3D 92.7(7) . . ?
O2D U1D N1D 88.7(7) . . ?
O4D U1D N3D 64.7(6) . . ?
O4D U1D N2D 128.6(6) . . ?
O4D U1D O3D 103.6(6) . . ?
O4D U1D N1D 169.1(6) . . ?
N3D U1D N1D 126.0(6) . . ?
O1D U1D O4D 93.5(7) . . ?
O1D U1D N3D 91.0(7) . . ?
O1D U1D N2D 86.2(7) . . ?
O1D U1D O3D 86.9(7) . . ?
O1D U1D N1D 88.6(7) . . ?
N2D U1D N3D 63.9(6) . . ?
N2D U1D N1D 62.1(6) . . ?
O3D U1D N3D 167.9(6) . . ?
O3D U1D N2D 127.7(5) . . ?
O3D U1D N1D 65.9(6) . . ?
O1A U1A N1A 87.5(7) . . ?
O1A U1A O4A 93.0(7) . . ?
O1A U1A O3A 90.2(6) . . ?
O1A U1A O2A 176.1(7) . . ?
O1A U1A N2A 85.9(7) . . ?
O1A U1A N3A 89.2(6) . . ?
O4A U1A N1A 168.5(6) . . ?
O4A U1A O3A 102.8(6) . . ?
O4A U1A N2A 128.8(6) . . ?
O4A U1A N3A 65.3(6) . . ?
O3A U1A N1A 65.7(6) . . ?
O3A U1A N2A 128.4(6) . . ?
O3A U1A N3A 168.1(6) . . ?
O2A U1A N1A 90.8(6) . . ?
O2A U1A O4A 89.4(6) . . ?
O2A U1A O3A 92.3(6) . . ?
O2A U1A N2A 90.2(6) . . ?
O2A U1A N3A 89.0(6) . . ?
N2A U1A N1A 62.7(6) . . ?
N2A U1A N3A 63.5(6) . . ?
N3A U1A N1A 126.2(6) . . ?
O3C U1C N1C 65.3(5) . . ?
O3C U1C N3C 168.5(6) . . ?
O3C U1C N2C 127.2(5) . . ?
O2C U1C O3C 88.3(6) . . ?
O2C U1C O4C 95.0(6) . . ?
O2C U1C N1C 88.7(6) . . ?
O2C U1C N3C 88.8(6) . . ?
O2C U1C N2C 84.7(6) . . ?
O4C U1C O3C 104.0(6) . . ?
O4C U1C N1C 168.7(6) . . ?
O4C U1C N3C 65.2(6) . . ?
O4C U1C N2C 128.7(6) . . ?
N1C U1C N3C 125.7(6) . . ?
N1C U1C N2C 62.3(5) . . ?
N2C U1C N3C 63.5(6) . . ?
O1C U1C O3C 91.9(6) . . ?
O1C U1C O2C 174.4(6) . . ?
O1C U1C O4C 90.4(6) . . ?
O1C U1C N1C 86.2(6) . . ?
O1C U1C N3C 92.1(6) . . ?
O1C U1C N2C 90.7(6) . . ?
O1B U1B O3B 92.0(6) . . ?
O1B U1B O4B 92.2(6) . . ?
O1B U1B N3B 89.0(6) . . ?
O1B U1B N2B 88.0(6) . . ?
O1B U1B N1B 88.6(6) . . ?
O3B U1B N3B 168.7(5) . . ?
O3B U1B N2B 128.1(5) . . ?
O3B U1B N1B 65.4(5) . . ?
O4B U1B O3B 103.2(5) . . ?
O4B U1B N3B 65.5(6) . . ?
O4B U1B N2B 128.6(6) . . ?
O4B U1B N1B 168.7(6) . . ?
O2B U1B O1B 173.9(7) . . ?
O2B U1B O3B 91.2(6) . . ?
O2B U1B O4B 92.2(6) . . ?
O2B U1B N3B 88.9(7) . . ?
O2B U1B N2B 85.9(7) . . ?
O2B U1B N1B 87.9(7) . . ?
N2B U1B N3B 63.1(6) . . ?
N2B U1B N1B 62.7(6) . . ?
N1B U1B N3B 125.8(6) . . ?
C1C O3C U1C 125.3(13) . . ?
C7A N1A U1A 121.9(14) . . ?
C7A N1A C6A 123.2(18) . . ?
C6A N1A U1A 114.9(13) . . ?
O6D N4D O5D 122.6(17) . . ?
O6D N4D C4D 119.1(17) . . ?
O5D N4D C4D 118.3(17) . . ?
C19D O4D U1D 125.9(15) . . ?
O5A N4A C4A 117.2(16) . . ?
O6A N4A O5A 122.4(17) . . ?
O6A N4A C4A 120.4(18) . . ?
C19A O4A U1A 127.3(16) . . ?
C1B O3B U1B 126.1(13) . . ?
C19B O4B U1B 127.5(14) . . ?
C14D N3D U1D 116.9(15) . . ?
C13D N3D U1D 120.1(15) . . ?
C13D N3D C14D 123(2) . . ?
N1A C7A H7A 120.6 . . ?
N1A C7A C8A 118.9(18) . . ?
C8A C7A H7A 120.6 . . ?
C15D C14D N3D 124(2) . . ?
C19D C14D N3D 113(2) . . ?
C19D C14D C15D 122(2) . . ?
C19C O4C U1C 126.5(15) . . ?
C1A O3A U1A 124.5(13) . . ?
C14B N3B U1B 113.3(15) . . ?
C13B N3B U1B 119.6(15) . . ?
C13B N3B C14B 127(2) . . ?
C7C N1C U1C 122.4(13) . . ?
C7C N1C C6C 121.3(18) . . ?
C6C N1C U1C 116.0(14) . . ?
C13C N3C U1C 120.5(14) . . ?
C13C N3C C14C 125.3(19) . . ?
C14C N3C U1C 114.1(15) . . ?
N2C C8C C7C 115(2) . . ?
N2C C8C C9C 122.6(19) . . ?
C9C C8C C7C 122.4(19) . . ?
C12B N2B U1B 120.7(14) . . ?
C8B N2B U1B 122.0(14) . . ?
C8B N2B C12B 117.0(19) . . ?
N1C C7C C8C 118.0(19) . . ?
N1C C7C H7C 121.0 . . ?
C8C C7C H7C 121.0 . . ?
C6D C5D H5D 119.7 . . ?
C4D C5D H5D 119.7 . . ?
C4D C5D C6D 121(2) . . ?
C8C N2C U1C 121.9(14) . . ?
C8C N2C C12C 118.3(19) . . ?
C12C N2C U1C 119.7(14) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
C6B C5B C4B 119(2) . . ?
C12D N2D U1D 121.0(14) . . ?
C12D N2D C8D 117.7(19) . . ?
C8D N2D U1D 121.3(14) . . ?
C19A C14A N3A 112.5(19) . . ?
C15A C14A N3A 126(2) . . ?
C15A C14A C19A 121(2) . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
C1D O3D U1D 124.9(14) . . ?
C6D N1D U1D 113.9(13) . . ?
C7D N1D U1D 123.1(15) . . ?
C7D N1D C6D 122.9(18) . . ?
C2A C3A H3A 118.7 . . ?
C2A C3A C4A 122.5(19) . . ?
C4A C3A H3A 118.7 . . ?
C8A N2A U1A 123.4(13) . . ?
C12A N2A U1A 122.3(14) . . ?
C12A N2A C8A 114.1(17) . . ?
C5B C4B N4B 117.7(19) . . ?
C3B C4B C5B 120.6(19) . . ?
C3B C4B N4B 121.4(19) . . ?
N1A C6A C1A 114.6(18) . . ?
C5A C6A N1A 125.2(19) . . ?
C5A C6A C1A 120.2(19) . . ?
C27B C24B C18B 112(2) . . ?
C27B C24B C26B 107(2) . . ?
C27B C24B C25B 110(2) . . ?
C26B C24B C18B 109.3(19) . . ?
C25B C24B C18B 107(2) . . ?
C25B C24B C26B 112(2) . . ?
C27C C24C C18C 113(2) . . ?
C27C C24C C25C 107(2) . . ?
C27C C24C C26C 110(2) . . ?
C18C C24C C25C 110(2) . . ?
C18C C24C C26C 109(2) . . ?
C26C C24C C25C 108(2) . . ?
N2B C12B C11B 121(2) . . ?
N2B C12B C13B 115(2) . . ?
C11B C12B C13B 124(2) . . ?
C14A N3A U1A 116.0(14) . . ?
C13A N3A U1A 121.6(14) . . ?
C13A N3A C14A 122(2) . . ?
C5D C6D N1D 125(2) . . ?
C5D C6D C1D 121(2) . . ?
N1D C6D C1D 114.3(18) . . ?
O4B C19B C18B 123(2) . . ?
O4B C19B C14B 118.6(19) . . ?
C14B C19B C18B 118.0(19) . . ?
C5D C4D N4D 120(2) . . ?
C5D C4D C3D 120(2) . . ?
C3D C4D N4D 120.0(19) . . ?
C10A C9A H9A 121.7 . . ?
C10A C9A C8A 116.6(18) . . ?
C8A C9A H9A 121.7 . . ?
C3A C2A H2A 121.3 . . ?
C3A C2A C1A 117.4(19) . . ?
C1A C2A H2A 121.3 . . ?
C10A C11A H11A 121.7 . . ?
C10A C11A C12A 116.5(18) . . ?
C12A C11A H11A 121.7 . . ?
N2C C12C C13C 117(2) . . ?
C11C C12C N2C 120.0(19) . . ?
C11C C12C C13C 123.4(19) . . ?
C12C C11C H11C 119.6 . . ?
C12C C11C C10C 120.9(19) . . ?
C10C C11C H11C 119.6 . . ?
N2B C8B C7B 114(2) . . ?
C9B C8B N2B 124(2) . . ?
C9B C8B C7B 123(2) . . ?
H25A C25D H25B 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
C24D C25D H25A 109.5 . . ?
C24D C25D H25B 109.5 . . ?
C24D C25D H25C 109.5 . . ?
N3A C13A H13A 121.5 . . ?
N3A C13A C12A 117.1(18) . . ?
C12A C13A H13A 121.5 . . ?
C6B N1B U1B 115.0(13) . . ?
C7B N1B U1B 121.1(14) . . ?
C7B N1B C6B 124.0(19) . . ?
C16B C15B H15B 119.5 . . ?
C16B C15B C14B 121(2) . . ?
C14B C15B H15B 119.5 . . ?
C11B C10B H10B 118.6 . . ?
C11B C10B C9B 123(2) . . ?
C9B C10B H10B 118.6 . . ?
C12B C11B H11B 121.3 . . ?
C10B C11B C12B 117(2) . . ?
C10B C11B H11B 121.3 . . ?
O4C C19C C18C 120(2) . . ?
O4C C19C C14C 118.8(19) . . ?
C14C C19C C18C 121(2) . . ?
C9A C10A C11A 121.2(19) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
N3D C13D H13D 120.2 . . ?
N3D C13D C12D 120(2) . . ?
C12D C13D H13D 120.2 . . ?
N2A C8A C7A 112.9(17) . . ?
C9A C8A C7A 121.1(18) . . ?
C9A C8A N2A 125.9(18) . . ?
C22D C20D C16D 108(2) . . ?
C22D C20D C23D 107(2) . . ?
C23D C20D C16D 109(2) . . ?
C21D C20D C22D 105(3) . . ?
C21D C20D C16D 115(2) . . ?
C21D C20D C23D 113(3) . . ?
O3C C1C C6C 120.6(19) . . ?
O3C C1C C2C 123.9(19) . . ?
C6C C1C C2C 115.5(19) . . ?
O3B C1B C6B 118.7(18) . . ?
O3B C1B C2B 124(2) . . ?
C2B C1B C6B 117.1(19) . . ?
C19B C18B C24B 121(2) . . ?
C17B C18B C24B 124(2) . . ?
C17B C18B C19B 115(2) . . ?
C16D C17D H17D 117.2 . . ?
C18D C17D H17D 117.2 . . ?
C18D C17D C16D 126(2) . . ?
N4A C4A C3A 119.5(18) . . ?
C5A C4A N4A 122.0(18) . . ?
C5A C4A C3A 118.1(18) . . ?
N3C C13C C12C 120(2) . . ?
N3C C13C H13C 120.1 . . ?
C12C C13C H13C 120.1 . . ?
C23A C20A C21A 113(3) . . ?
C23A C20A C16A 108(3) . . ?
C23A C20A C22A 106(3) . . ?
C21A C20A C16A 108(2) . . ?
C21A C20A C22A 111(3) . . ?
C16A C20A C22A 110(2) . . ?
C15C C16C C17C 117(2) . . ?
C15C C16C C20C 123(2) . . ?
C17C C16C C20C 120(2) . . ?
O4A C19A C14A 118(2) . . ?
O4A C19A C18A 125(2) . . ?
C18A C19A C14A 118(2) . . ?
C24B C27B H27J 109.5 . . ?
C24B C27B H27K 109.5 . . ?
C24B C27B H27L 109.5 . . ?
H27J C27B H27K 109.5 . . ?
H27J C27B H27L 109.5 . . ?
H27K C27B H27L 109.5 . . ?
C14D C15D H15D 120.7 . . ?
C14D C15D C16D 119(2) . . ?
C16D C15D H15D 120.7 . . ?
N2D C12D C13D 115.2(19) . . ?
N2D C12D C11D 123(2) . . ?
C11D C12D C13D 121.4(19) . . ?
C1C C6C N1C 112.1(19) . . ?
C5C C6C N1C 122(2) . . ?
C5C C6C C1C 125(2) . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
O5B N4B O6B 123.4(17) . . ?
O5B N4B C4B 119.6(17) . . ?
O6B N4B C4B 116.9(17) . . ?
C24C C27C H27G 109.5 . . ?
C24C C27C H27H 109.5 . . ?
C24C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C16C C15C H15C 118.6 . . ?
C16C C15C C14C 123(2) . . ?
C14C C15C H15C 118.6 . . ?
H21J C21B H21K 109.5 . . ?
H21J C21B H21L 109.5 . . ?
H21K C21B H21L 109.5 . . ?
C20B C21B H21J 109.5 . . ?
C20B C21B H21K 109.5 . . ?
C20B C21B H21L 109.5 . . ?
C8C C9C H9C 119.8 . . ?
C10C C9C C8C 120(2) . . ?
C10C C9C H9C 119.8 . . ?
O4D C19D C18D 122(2) . . ?
C14D C19D O4D 118(2) . . ?
C14D C19D C18D 120(2) . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24A C27A H27D 109.5 . . ?
C24A C27A H27E 109.5 . . ?
C24A C27A H27F 109.5 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120(2) . . ?
C2B C3B H3B 120.0 . . ?
C20D C22D H22A 109.5 . . ?
C20D C22D H22B 109.5 . . ?
C20D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2A C12A C11A 125.5(19) . . ?
N2A C12A C13A 115.3(18) . . ?
C11A C12A C13A 119.1(17) . . ?
C19A C18A C24A 120(2) . . ?
C19A C18A C17A 121(2) . . ?
C17A C18A C24A 119(2) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A C6A 122.1(19) . . ?
C4A C5A H5A 118.9 . . ?
N4C C4C C5C 118.0(19) . . ?
C3C C4C N4C 123.1(19) . . ?
C3C C4C C5C 118.8(19) . . ?
N2D C8D C7D 116.3(19) . . ?
N2D C8D C9D 123.7(19) . . ?
C9D C8D C7D 119.8(18) . . ?
O6C N4C O5C 124.0(17) . . ?
O6C N4C C4C 119.1(17) . . ?
O5C N4C C4C 116.8(17) . . ?
C11C C10C H10C 121.2 . . ?
C9C C10C C11C 118(2) . . ?
C9C C10C H10C 121.2 . . ?
H21G C21C H21H 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20C C21C H21G 109.5 . . ?
C20C C21C H21H 109.5 . . ?
C20C C21C H21I 109.5 . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C C1C 122(2) . . ?
C3C C2C H2C 118.8 . . ?
C8B C9B C10B 118(2) . . ?
C8B C9B H9B 121.2 . . ?
C10B C9B H9B 121.2 . . ?
C14A C15A H15A 119.3 . . ?
C14A C15A C16A 121(2) . . ?
C16A C15A H15A 119.3 . . ?
O3A C1A C6A 119.8(18) . . ?
O3A C1A C2A 120.7(18) . . ?
C6A C1A C2A 119.5(18) . . ?
N1D C7D C8D 116.8(19) . . ?
N1D C7D H7D 121.6 . . ?
C8D C7D H7D 121.6 . . ?
C5B C6B N1B 124(2) . . ?
C5B C6B C1B 121(2) . . ?
N1B C6B C1B 114.1(18) . . ?
C19C C18C C24C 123(2) . . ?
C17C C18C C24C 123(2) . . ?
C17C C18C C19C 113(2) . . ?
C15B C16B C17B 117(2) . . ?
C15B C16B C20B 122(2) . . ?
C17B C16B C20B 121(2) . . ?
C4D C3D H3D 118.4 . . ?
C2D C3D C4D 123(2) . . ?
C2D C3D H3D 118.4 . . ?
H26A C26D H26B 109.5 . . ?
H26A C26D H26C 109.5 . . ?
H26B C26D H26C 109.5 . . ?
C24D C26D H26A 109.5 . . ?
C24D C26D H26B 109.5 . . ?
C24D C26D H26C 109.5 . . ?
C3D C2D H2D 121.6 . . ?
C3D C2D C1D 117(2) . . ?
C1D C2D H2D 121.6 . . ?
C6C C5C C4C 117(2) . . ?
C6C C5C H5C 121.6 . . ?
C4C C5C H5C 121.6 . . ?
C24B C26B H26J 109.5 . . ?
C24B C26B H26K 109.5 . . ?
C24B C26B H26L 109.5 . . ?
H26J C26B H26K 109.5 . . ?
H26J C26B H26L 109.5 . . ?
H26K C26B H26L 109.5 . . ?
C18B C17B C16B 127(2) . . ?
C18B C17B H17B 116.3 . . ?
C16B C17B H17B 116.3 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C20C C23C H23G 109.5 . . ?
C20C C23C H23H 109.5 . . ?
C20C C23C H23I 109.5 . . ?
C8D C9D H9D 120.7 . . ?
C10D C9D C8D 118.6(19) . . ?
C10D C9D H9D 120.7 . . ?
C16C C17C H17C 117.0 . . ?
C18C C17C C16C 126(2) . . ?
C18C C17C H17C 117.0 . . ?
C9D C10D H10D 120.8 . . ?
C9D C10D C11D 118(2) . . ?
C11D C10D H10D 120.8 . . ?
C24B C25B H25J 109.5 . . ?
C24B C25B H25K 109.5 . . ?
C24B C25B H25L 109.5 . . ?
H25J C25B H25K 109.5 . . ?
H25J C25B H25L 109.5 . . ?
H25K C25B H25L 109.5 . . ?
C16C C20C C21C 108(2) . . ?
C16C C20C C23C 113.6(19) . . ?
C16C C20C C22C 111(2) . . ?
C21C C20C C22C 106(2) . . ?
C23C C20C C21C 108(2) . . ?
C23C C20C C22C 110(2) . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
C17D C16D C20D 122(2) . . ?
C17D C16D C15D 117(2) . . ?
C15D C16D C20D 121(2) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C C4C 121(2) . . ?
C2C C3C H3C 119.6 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C25A C24A C26A 106(2) . . ?
C27A C24A C25A 110.9(19) . . ?
C27A C24A C18A 111(2) . . ?
C27A C24A C26A 107.7(18) . . ?
C18A C24A C25A 107.7(19) . . ?
C18A C24A C26A 113.4(19) . . ?
H23J C23B H23K 109.5 . . ?
H23J C23B H23L 109.5 . . ?
H23K C23B H23L 109.5 . . ?
C20B C23B H23J 109.5 . . ?
C20B C23B H23K 109.5 . . ?
C20B C23B H23L 109.5 . . ?
C18A C17A H17A 119.1 . . ?
C18A C17A C16A 122(2) . . ?
C16A C17A H17A 119.1 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
O3D C1D C6D 119.7(19) . . ?
O3D C1D C2D 122(2) . . ?
C6D C1D C2D 117.9(18) . . ?
C8B C7B H7B 119.8 . . ?
N1B C7B C8B 120(2) . . ?
N1B C7B H7B 119.8 . . ?
N3B C14B C19B 113.4(19) . . ?
C15B C14B N3B 124(2) . . ?
C15B C14B C19B 122(2) . . ?
N3B C13B C12B 121(2) . . ?
N3B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C1B C2B H2B 119.1 . . ?
C3B C2B C1B 122(2) . . ?
C3B C2B H2B 119.1 . . ?
C15A C16A C20A 123(3) . . ?
C17A C16A C20A 120(2) . . ?
C17A C16A C15A 117(2) . . ?
N3C C14C C19C 114.0(19) . . ?
N3C C14C C15C 127(2) . . ?
C19C C14C C15C 119(2) . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C12D C11D C10D 118.1(19) . . ?
C12D C11D H11D 120.9 . . ?
C10D C11D H11D 120.9 . . ?
H22J C22B H22K 109.5 . . ?
H22J C22B H22L 109.5 . . ?
H22K C22B H22L 109.5 . . ?
C20B C22B H22J 109.5 . . ?
C20B C22B H22K 109.5 . . ?
C20B C22B H22L 109.5 . . ?
C20D C23D H23A 109.5 . . ?
C20D C23D H23B 109.5 . . ?
C20D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
C21B C20B C16B 113(2) . . ?
C21B C20B C23B 109(2) . . ?
C21B C20B C22B 111(2) . . ?
C16B C20B C22B 110(2) . . ?
C23B C20B C16B 107(2) . . ?
C23B C20B C22B 106(2) . . ?
H27A C27D H27B 109.5 . . ?
H27A C27D H27C 109.5 . . ?
H27B C27D H27C 109.5 . . ?
C24D C27D H27A 109.5 . . ?
C24D C27D H27B 109.5 . . ?
C24D C27D H27C 109.5 . . ?
C17D C18D C19D 116(2) . . ?
C17D C18D C24D 123(2) . . ?
C19D C18D C24D 121(2) . . ?
C26D C24D C25D 108.5(19) . . ?
C26D C24D C27D 107.0(19) . . ?
C26D C24D C18D 111(2) . . ?
C27D C24D C25D 107(2) . . ?
C18D C24D C25D 109.6(18) . . ?
C18D C24D C27D 113.8(19) . . ?
C20D C21D H21A 109.5 . . ?
C20D C21D H21B 109.5 . . ?
C20D C21D H21C 109.5 . . ?
H21A C21D H21B 109.5 . . ?
H21A C21D H21C 109.5 . . ?
H21B C21D H21C 109.5 . . ?
C20C C22C H22G 109.5 . . ?
C20C C22C H22H 109.5 . . ?
C20C C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

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
U1D O4D C19D C14D -15(3) . . . . ?
U1D O4D C19D C18D 163.7(16) . . . . ?
U1D N3D C14D C15D -178.8(17) . . . . ?
U1D N3D C14D C19D -3(2) . . . . ?
U1D N3D C13D C12D 4(3) . . . . ?
U1D N2D C12D C13D -1(3) . . . . ?
U1D N2D C12D C11D 178.0(17) . . . . ?
U1D N2D C8D C7D -2(3) . . . . ?
U1D N2D C8D C9D -176.4(17) . . . . ?
U1D O3D C1D C6D 4(3) . . . . ?
U1D O3D C1D C2D -179.5(16) . . . . ?
U1D N1D C6D C5D 173.2(19) . . . . ?
U1D N1D C6D C1D -12(2) . . . . ?
U1D N1D C7D C8D -7(3) . . . . ?
U1A N1A C7A C8A -3(3) . . . . ?
U1A N1A C6A C5A 173.0(18) . . . . ?
U1A N1A C6A C1A -4(2) . . . . ?
U1A O4A C19A C14A -14(3) . . . . ?
U1A O4A C19A C18A 167.8(17) . . . . ?
U1A O3A C1A C6A 8(3) . . . . ?
U1A O3A C1A C2A -168.7(14) . . . . ?
U1A N2A C8A C7A 3(2) . . . . ?
U1A N2A C8A C9A -177.8(16) . . . . ?
U1A N2A C12A C11A 174.4(16) . . . . ?
U1A N2A C12A C13A -2(2) . . . . ?
U1A N3A C13A C12A 5(3) . . . . ?
U1C O3C C1C C6C -4(3) . . . . ?
U1C O3C C1C C2C 176.9(16) . . . . ?
U1C O4C C19C C18C -168.8(15) . . . . ?
U1C O4C C19C C14C 15(3) . . . . ?
U1C N1C C7C C8C 9(3) . . . . ?
U1C N1C C6C C1C 7(2) . . . . ?
U1C N1C C6C C5C -169.1(18) . . . . ?
U1C N3C C13C C12C -1(3) . . . . ?
U1C N3C C14C C19C 2(2) . . . . ?
U1C N3C C14C C15C 177.0(18) . . . . ?
U1C N2C C12C C11C -176.1(15) . . . . ?
U1C N2C C12C C13C 1(2) . . . . ?
U1B O3B C1B C6B -10(3) . . . . ?
U1B O3B C1B C2B 170.2(17) . . . . ?
U1B O4B C19B C18B -168.3(16) . . . . ?
U1B O4B C19B C14B 17(3) . . . . ?
U1B N3B C14B C19B 0(2) . . . . ?
U1B N3B C14B C15B 175.3(17) . . . . ?
U1B N3B C13B C12B -1(3) . . . . ?
U1B N2B C12B C11B -177.5(15) . . . . ?
U1B N2B C12B C13B 6(3) . . . . ?
U1B N2B C8B C9B 177.9(16) . . . . ?
U1B N2B C8B C7B -2(3) . . . . ?
U1B N1B C6B C5B -173.1(19) . . . . ?
U1B N1B C6B C1B 2(3) . . . . ?
U1B N1B C7B C8B 3(3) . . . . ?
O6D N4D C4D C5D 0(3) . . . . ?
O6D N4D C4D C3D 176(2) . . . . ?
O3C C1C C6C N1C -3(3) . . . . ?
O3C C1C C6C C5C 173(2) . . . . ?
O3C C1C C2C C3C -176(2) . . . . ?
O5D N4D C4D C5D -177(2) . . . . ?
O5D N4D C4D C3D -2(3) . . . . ?
O5A N4A C4A C3A 165.2(18) . . . . ?
O5A N4A C4A C5A -8(3) . . . . ?
O6A N4A C4A C3A -13(3) . . . . ?
O6A N4A C4A C5A 174.5(19) . . . . ?
N1A C7A C8A N2A 0(3) . . . . ?
N1A C7A C8A C9A -179(2) . . . . ?
N1A C6A C5A C4A -178(2) . . . . ?
N1A C6A C1A O3A -2(3) . . . . ?
N1A C6A C1A C2A 175.2(19) . . . . ?
N4D C4D C3D C2D -171(2) . . . . ?
O4D C19D C18D C17D 173(2) . . . . ?
O4D C19D C18D C24D -4(3) . . . . ?
N4A C4A C5A C6A 178(2) . . . . ?
O4A C19A C18A C24A -4(3) . . . . ?
O4A C19A C18A C17A 179(2) . . . . ?
O3B C1B C6B C5B 179(2) . . . . ?
O3B C1B C6B N1B 5(3) . . . . ?
O3B C1B C2B C3B -179(2) . . . . ?
O4B C19B C18B C24B 6(3) . . . . ?
O4B C19B C18B C17B -177(2) . . . . ?
O4B C19B C14B N3B -9(3) . . . . ?
O4B C19B C14B C15B 175(2) . . . . ?
N3D C14D C15D C16D 173(2) . . . . ?
N3D C14D C19D O4D 10(3) . . . . ?
N3D C14D C19D C18D -168(2) . . . . ?
N3D C13D C12D N2D -2(3) . . . . ?
N3D C13D C12D C11D 179(2) . . . . ?
C7A N1A C6A C5A -6(3) . . . . ?
C7A N1A C6A C1A 176(2) . . . . ?
C14D N3D C13D C12D -178(2) . . . . ?
C14D C15D C16D C20D -177(2) . . . . ?
C14D C15D C16D C17D -2(3) . . . . ?
C14D C19D C18D C17D -8(3) . . . . ?
C14D C19D C18D C24D 174(2) . . . . ?
O4C C19C C18C C24C 10(3) . . . . ?
O4C C19C C18C C17C -177(2) . . . . ?
O4C C19C C14C N3C -9(3) . . . . ?
O4C C19C C14C C15C 175(2) . . . . ?
N1C C6C C5C C4C 180(2) . . . . ?
C8C N2C C12C C11C 3(3) . . . . ?
C8C N2C C12C C13C 180.0(19) . . . . ?
C8C C9C C10C C11C -2(3) . . . . ?
N2B C12B C11B C10B 2(3) . . . . ?
N2B C12B C13B N3B -3(3) . . . . ?
N2B C8B C9B C10B -3(3) . . . . ?
N2B C8B C7B N1B -1(3) . . . . ?
C7C N1C C6C C1C -166(2) . . . . ?
C7C N1C C6C C5C 17(3) . . . . ?
C7C C8C N2C U1C 0(2) . . . . ?
C7C C8C N2C C12C -178.8(19) . . . . ?
C7C C8C C9C C10C 178(2) . . . . ?
C5D C6D C1D O3D -179(2) . . . . ?
C5D C6D C1D C2D 5(3) . . . . ?
C5D C4D C3D C2D 4(4) . . . . ?
N2C C8C C7C N1C -6(3) . . . . ?
N2C C8C C9C C10C 1(3) . . . . ?
N2C C12C C11C C10C -5(3) . . . . ?
N2C C12C C13C N3C 0(3) . . . . ?
C5B C4B N4B O5B 8(3) . . . . ?
C5B C4B N4B O6B -175.0(19) . . . . ?
C5B C4B C3B C2B 3(4) . . . . ?
N2D C12D C11D C10D 1(4) . . . . ?
N2D C8D C7D N1D 6(3) . . . . ?
N2D C8D C9D C10D -4(4) . . . . ?
C14A N3A C13A C12A -174.9(19) . . . . ?
C14A C19A C18A C24A 177(2) . . . . ?
C14A C19A C18A C17A 0(3) . . . . ?
C14A C15A C16A C20A -176(2) . . . . ?
C14A C15A C16A C17A -3(3) . . . . ?
N1D C6D C1D O3D 6(3) . . . . ?
N1D C6D C1D C2D -170(2) . . . . ?
C3A C2A C1A O3A 178(2) . . . . ?
C3A C2A C1A C6A 1(3) . . . . ?
C3A C4A C5A C6A 5(3) . . . . ?
C4B C5B C6B N1B 176(2) . . . . ?
C4B C5B C6B C1B 2(4) . . . . ?
C4B C3B C2B C1B -2(4) . . . . ?
C6A N1A C7A C8A 176.2(19) . . . . ?
C24B C18B C17B C16B -180(2) . . . . ?
C24C C18C C17C C16C 177(2) . . . . ?
C12B N2B C8B C9B 4(3) . . . . ?
C12B N2B C8B C7B -175.8(19) . . . . ?
N3A C14A C19A O4A 7(3) . . . . ?
N3A C14A C19A C18A -174(2) . . . . ?
N3A C14A C15A C16A 175(2) . . . . ?
N3A C13A C12A N2A -2(3) . . . . ?
N3A C13A C12A C11A -178.9(19) . . . . ?
C6D C5D C4D N4D 171(2) . . . . ?
C6D C5D C4D C3D -5(4) . . . . ?
C6D N1D C7D C8D 174(2) . . . . ?
C19B C18B C17B C16B 3(3) . . . . ?
C4D C5D C6D N1D 175(2) . . . . ?
C4D C5D C6D C1D 0(4) . . . . ?
C4D C3D C2D C1D 1(3) . . . . ?
C2A C3A C4A N4A -179(2) . . . . ?
C2A C3A C4A C5A -6(3) . . . . ?
C12C C11C C10C C9C 4(3) . . . . ?
C11C C12C C13C N3C 177(2) . . . . ?
C8B N2B C12B C11B -4(3) . . . . ?
C8B N2B C12B C13B 179.7(19) . . . . ?
C15B C16B C17B C18B -2(4) . . . . ?
C15B C16B C20B C21B 8(3) . . . . ?
C15B C16B C20B C23B -112(3) . . . . ?
C15B C16B C20B C22B 133(3) . . . . ?
C11B C12B C13B N3B -179(2) . . . . ?
C11B C10B C9B C8B 2(3) . . . . ?
C19C C18C C17C C16C 3(3) . . . . ?
C10A C9A C8A C7A -174.9(19) . . . . ?
C10A C9A C8A N2A 6(3) . . . . ?
C10A C11A C12A N2A 1(3) . . . . ?
C10A C11A C12A C13A 177.4(19) . . . . ?
C13D N3D C14D C15D 3(3) . . . . ?
C13D N3D C14D C19D 179(2) . . . . ?
C13D C12D C11D C10D 180(2) . . . . ?
C8A N2A C12A C11A 0(3) . . . . ?
C8A N2A C12A C13A -176.8(18) . . . . ?
C8A C9A C10A C11A -5(3) . . . . ?
C1C C6C C5C C4C 4(4) . . . . ?
C1C C2C C3C C4C 1(4) . . . . ?
C18B C19B C14B N3B 175.7(19) . . . . ?
C18B C19B C14B C15B 0(3) . . . . ?
C17D C18D C24D C25D -114(2) . . . . ?
C17D C18D C24D C26D 126(2) . . . . ?
C17D C18D C24D C27D 6(3) . . . . ?
C4A C3A C2A C1A 3(3) . . . . ?
C13C N3C C14C C19C -175(2) . . . . ?
C13C N3C C14C C15C 1(4) . . . . ?
C13C C12C C11C C10C 179(2) . . . . ?
C16C C15C C14C N3C -174(2) . . . . ?
C16C C15C C14C C19C 1(3) . . . . ?
C19A C14A N3A U1A 1(2) . . . . ?
C19A C14A N3A C13A -179(2) . . . . ?
C19A C14A C15A C16A -1(3) . . . . ?
C19A C18A C24A C25A 71(3) . . . . ?
C19A C18A C24A C27A -51(3) . . . . ?
C19A C18A C24A C26A -173(2) . . . . ?
C19A C18A C17A C16A -4(4) . . . . ?
C27B C24B C18B C19B 171(2) . . . . ?
C27B C24B C18B C17B -5(3) . . . . ?
C15D C14D C19D O4D -174(2) . . . . ?
C15D C14D C19D C18D 8(3) . . . . ?
C12D N2D C8D C7D 179(2) . . . . ?
C12D N2D C8D C9D 4(3) . . . . ?
C6C N1C C7C C8C -177.5(19) . . . . ?
C6C C1C C2C C3C 5(3) . . . . ?
C23A C20A C16A C15A -135(3) . . . . ?
C23A C20A C16A C17A 53(3) . . . . ?
N4B C4B C3B C2B 177(2) . . . . ?
C27C C24C C18C C19C 172(2) . . . . ?
C27C C24C C18C C17C -1(3) . . . . ?
C15C C16C C17C C18C -3(4) . . . . ?
C15C C16C C20C C21C -113(3) . . . . ?
C15C C16C C20C C23C 7(4) . . . . ?
C15C C16C C20C C22C 132(2) . . . . ?
C9C C8C C7C N1C 176(2) . . . . ?
C9C C8C N2C U1C 178.1(15) . . . . ?
C9C C8C N2C C12C -1(3) . . . . ?
C19D C14D C15D C16D -2(3) . . . . ?
C19D C18D C24D C25D 63(3) . . . . ?
C19D C18D C24D C26D -57(3) . . . . ?
C19D C18D C24D C27D -177(2) . . . . ?
C3B C4B N4B O5B -166(2) . . . . ?
C3B C4B N4B O6B 11(3) . . . . ?
C22D C20D C16D C17D 53(3) . . . . ?
C22D C20D C16D C15D -132(2) . . . . ?
C12A N2A C8A C7A 177.4(18) . . . . ?
C12A N2A C8A C9A -3(3) . . . . ?
C12A C11A C10A C9A 2(3) . . . . ?
C18A C17A C16A C20A 178(2) . . . . ?
C18A C17A C16A C15A 6(3) . . . . ?
C5A C6A C1A O3A -179(2) . . . . ?
C5A C6A C1A C2A -2(3) . . . . ?
C8D N2D C12D C13D 178(2) . . . . ?
C8D N2D C12D C11D -3(3) . . . . ?
C8D C9D C10D C11D 2(3) . . . . ?
N4C C4C C5C C6C -175(2) . . . . ?
N4C C4C C3C C2C 173(2) . . . . ?
C2C C1C C6C N1C 176(2) . . . . ?
C2C C1C C6C C5C -7(4) . . . . ?
C9B C8B C7B N1B 179(2) . . . . ?
C9B C10B C11B C12B -1(3) . . . . ?
C15A C14A N3A U1A -175.6(18) . . . . ?
C15A C14A N3A C13A 5(3) . . . . ?
C15A C14A C19A O4A -176(2) . . . . ?
C15A C14A C19A C18A 2(3) . . . . ?
C1A C6A C5A C4A -1(3) . . . . ?
C7D N1D C6D C5D -7(4) . . . . ?
C7D N1D C6D C1D 168(2) . . . . ?
C7D C8D C9D C10D -178(2) . . . . ?
C6B C5B C4B N4B -177(2) . . . . ?
C6B C5B C4B C3B -3(4) . . . . ?
C6B N1B C7B C8B -177(2) . . . . ?
C6B C1B C2B C3B 1(3) . . . . ?
C18C C19C C14C N3C 174(2) . . . . ?
C18C C19C C14C C15C -2(3) . . . . ?
C16B C15B C14B N3B -174(2) . . . . ?
C16B C15B C14B C19B 1(3) . . . . ?
C3D C2D C1D O3D 178(2) . . . . ?
C3D C2D C1D C6D -5(3) . . . . ?
C5C C4C N4C O6C 4(3) . . . . ?
C5C C4C N4C O5C -180(2) . . . . ?
C5C C4C C3C C2C -4(3) . . . . ?
C26B C24B C18B C19B 53(3) . . . . ?
C26B C24B C18B C17B -124(2) . . . . ?
C17B C16B C20B C21B -176(2) . . . . ?
C17B C16B C20B C23B 64(3) . . . . ?
C17B C16B C20B C22B -50(3) . . . . ?
C9D C8D C7D N1D -180(2) . . . . ?
C9D C10D C11D C12D -1(3) . . . . ?
C17C C16C C15C C14C 1(3) . . . . ?
C17C C16C C20C C21C 66(3) . . . . ?
C17C C16C C20C C23C -174(2) . . . . ?
C17C C16C C20C C22C -50(3) . . . . ?
C25B C24B C18B C19B -69(3) . . . . ?
C25B C24B C18B C17B 115(3) . . . . ?
C20C C16C C15C C14C 180(2) . . . . ?
C20C C16C C17C C18C 178(2) . . . . ?
C16D C17D C18D C19D 4(4) . . . . ?
C16D C17D C18D C24D -179(2) . . . . ?
C3C C4C N4C O6C -173(2) . . . . ?
C3C C4C N4C O5C 3(3) . . . . ?
C3C C4C C5C C6C 2(3) . . . . ?
C21A C20A C16A C15A 102(3) . . . . ?
C21A C20A C16A C17A -70(3) . . . . ?
C24A C18A C17A C16A 179(2) . . . . ?
C17A C18A C24A C25A -112(2) . . . . ?
C17A C18A C24A C27A 126(2) . . . . ?
C17A C18A C24A C26A 5(3) . . . . ?
C25C C24C C18C C19C 53(3) . . . . ?
C25C C24C C18C C17C -120(3) . . . . ?
C7B C8B C9B C10B 177(2) . . . . ?
C7B N1B C6B C5B 7(4) . . . . ?
C7B N1B C6B C1B -179(2) . . . . ?
C14B N3B C13B C12B 177(2) . . . . ?
C14B C19B C18B C24B -179(2) . . . . ?
C14B C19B C18B C17B -2(3) . . . . ?
C14B C15B C16B C17B 0(3) . . . . ?
C14B C15B C16B C20B 176(2) . . . . ?
C13B N3B C14B C19B -179(2) . . . . ?
C13B N3B C14B C15B -3(4) . . . . ?
C13B C12B C11B C10B 179(2) . . . . ?
C2B C1B C6B C5B -1(3) . . . . ?
C2B C1B C6B N1B -176(2) . . . . ?
C14C N3C C13C C12C 175(2) . . . . ?
C14C C19C C18C C24C -174(2) . . . . ?
C14C C19C C18C C17C -1(3) . . . . ?
C26C C24C C18C C19C -66(3) . . . . ?
C26C C24C C18C C17C 122(3) . . . . ?
C23D C20D C16D C17D -64(3) . . . . ?
C23D C20D C16D C15D 111(3) . . . . ?
C20B C16B C17B C18B -179(2) . . . . ?
C18D C17D C16D C20D 176(2) . . . . ?
C18D C17D C16D C15D 1(3) . . . . ?
C21D C20D C16D C17D 169(2) . . . . ?
C21D C20D C16D C15D -16(3) . . . . ?
C22A C20A C16A C15A -20(4) . . . . ?
C22A C20A C16A C17A 168(2) . . . . ?

_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
;

# start Validation Reply Form
_vrf_PLAT342_210628_uo2tbuno2pdiop3 
;
PROBLEM:  Low Bond Precision on C-C Bonds ............... 0.03327 Ang. 
RESPONSE: The investigated single crystal was a small-sized, 
brittle and poorly diffracting needle. Numerous datasets were 
collected on single crystals from different batches, whereof 
the one of the highest quality is reported herein. 
However, such low precision in bond lengths had to appear 
due to weak diffractions and disordering atomic locations. 
;
_vrf_PLAT971_210628_uo2tbuno2pdiop3 
;
PROBLEM: Check Calcd Resid. Dens. 0.91Ang From O1C 7.71 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.76Ang From O2D 6.97 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From O1A 6.93 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.64Ang From U1B 6.84 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.80Ang From O2C 3.42 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.95Ang From U1D 3.24 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.77Ang From O2A 3.23 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.70Ang From O1B 3.18 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.22Ang From U1D 2.81 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom. 
;
_vrf_PLAT972_210628_uo2tbuno2pdiop3 
;
PROBLEM: Check Calcd Resid. Dens. 1.01Ang From U1C -6.16 eA-3
PROBLEM: Check Calcd Resid. Dens. 1.09Ang From U1D -5.45 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.96Ang From U1B -5.43 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.87Ang From U1A -5.32 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.94Ang From U1C -4.68 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.92Ang From U1D -4.64 eA-3
PROBLEM: Check Calcd Resid. Dens. 1.06Ang From U1A -4.31 eA-3
PROBLEM: Check Calcd Resid. Dens. 1.05Ang From U1B -4.22 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From U1D -3.73 eA-3 
PROBLEM: Check Calcd Resid. Dens. 0.93Ang From U1A -3.34 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.91Ang From U1B -3.18 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.77Ang From U1B -3.03 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.84Ang From U1A -2.88 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.92Ang From U1B -2.85 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.83Ang From U1A -2.75 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From U1C -2.72 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.84Ang From U1D -2.60 eA-3 
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom.
;
_vrf_PLAT973_210628_uo2tbuno2pdiop3 
;
PROBLEM: Check Calcd Positive Resid. Density on U1A 3.75 eA-3
PROBLEM: Check Calcd Positive Resid. Density on U1C 3.36 eA-3
PROBLEM: Calcd Positive Resid. Density on U1B 3.33 eA-3
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom.
;
_vrf_PLAT975_210628_uo2tbuno2pdiop3 
;
PROBLEM: Check Calcd Resid. Dens. 0.78Ang From O2D . 1.60 eA-3
PROBLEM: Check Calcd Resid. Dens. 0.89Ang From O2B . 1.59 eA-3 
RESPONSE: We think that the insufficient or incorrect absorption 
correction is responsible of the residual densities. 
We applied the numerical absorption correction by using 
indexed crystal faces. Even though, the large peaks 
remained. No better results have 
been obtained in use of the empirical absorption 
correction with strong absorber options. 
Despite many trials, we cannot correct this issue. 
Such an observation is frequently occurred 
in the compounds including a heavy atom.
;
# end Validation Reply Form
